data_25192 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Haddock model of Bacillus subtilis L,D-transpeptidase in complex with a peptidoglycan hexamuropeptide ; _BMRB_accession_number 25192 _BMRB_flat_file_name bmr25192.str _Entry_type original _Submission_date 2014-09-02 _Accession_date 2014-09-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schanda Paul . . 2 Triboulet Sebastien . . 3 Laguri Cedric . . 4 Bougault Catherine . . 5 Ayala Isabel . . 6 Callon Morgane . . 7 Arthur Michel . . 8 Simorre Jean-Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 192 "13C chemical shifts" 192 "15N chemical shifts" 192 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-29 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18037 'NMR STRUCTURE OF THE IMIPENEM-ACYLATED L,D-TRANSPEPTIDASE FROM BACILLUS SUBTILIS' stop_ _Original_release_date 2016-06-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Atomic model of a cell-wall cross-linking enzyme in complex with an intact bacterial peptidoglycan ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25429710 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schanda Paul . . 2 Triboulet Sebastien . . 3 Laguri Cedric . . 4 Bougault Catherine . . 5 Ayala Isabel . . 6 Callon Morgane . . 7 Arthur Michel . . 8 Simorre Jean-Pierre . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 136 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17852 _Page_last 17860 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'L,D-transpeptidase in complex with a peptidoglycan hexamuropeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3_1 $entity_3 entity_3_2 $entity_3 entity_3_3 $entity_3 entity_3_4 $entity_3 entity_3_5 $entity_3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 18132.004 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 169 _Mol_residue_sequence ; GRKLLTYQVKQGDTLNSIAA DFRISTAALLQANPSLQAGL TAGQSIVIPGLPDPYTIPYH IAVSIGAKTLTLSLNNRVMK TYPIAVGKILTQTPTGEFYI INRQRNPGGPFGAYWLSLSK QHYGIHGTNNPASIGKAVSK GCIRMHNKDVIELASIVPNG TRVTINRGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ARG 3 3 LYS 4 4 LEU 5 5 LEU 6 6 THR 7 7 TYR 8 8 GLN 9 9 VAL 10 10 LYS 11 11 GLN 12 12 GLY 13 13 ASP 14 14 THR 15 15 LEU 16 16 ASN 17 17 SER 18 18 ILE 19 19 ALA 20 20 ALA 21 21 ASP 22 22 PHE 23 23 ARG 24 24 ILE 25 25 SER 26 26 THR 27 27 ALA 28 28 ALA 29 29 LEU 30 30 LEU 31 31 GLN 32 32 ALA 33 33 ASN 34 34 PRO 35 35 SER 36 36 LEU 37 37 GLN 38 38 ALA 39 39 GLY 40 40 LEU 41 41 THR 42 42 ALA 43 43 GLY 44 44 GLN 45 45 SER 46 46 ILE 47 47 VAL 48 48 ILE 49 49 PRO 50 50 GLY 51 51 LEU 52 52 PRO 53 53 ASP 54 54 PRO 55 55 TYR 56 56 THR 57 57 ILE 58 58 PRO 59 59 TYR 60 60 HIS 61 61 ILE 62 62 ALA 63 63 VAL 64 64 SER 65 65 ILE 66 66 GLY 67 67 ALA 68 68 LYS 69 69 THR 70 70 LEU 71 71 THR 72 72 LEU 73 73 SER 74 74 LEU 75 75 ASN 76 76 ASN 77 77 ARG 78 78 VAL 79 79 MET 80 80 LYS 81 81 THR 82 82 TYR 83 83 PRO 84 84 ILE 85 85 ALA 86 86 VAL 87 87 GLY 88 88 LYS 89 89 ILE 90 90 LEU 91 91 THR 92 92 GLN 93 93 THR 94 94 PRO 95 95 THR 96 96 GLY 97 97 GLU 98 98 PHE 99 99 TYR 100 100 ILE 101 101 ILE 102 102 ASN 103 103 ARG 104 104 GLN 105 105 ARG 106 106 ASN 107 107 PRO 108 108 GLY 109 109 GLY 110 110 PRO 111 111 PHE 112 112 GLY 113 113 ALA 114 114 TYR 115 115 TRP 116 116 LEU 117 117 SER 118 118 LEU 119 119 SER 120 120 LYS 121 121 GLN 122 122 HIS 123 123 TYR 124 124 GLY 125 125 ILE 126 126 HIS 127 127 GLY 128 128 THR 129 129 ASN 130 130 ASN 131 131 PRO 132 132 ALA 133 133 SER 134 134 ILE 135 135 GLY 136 136 LYS 137 137 ALA 138 138 VAL 139 139 SER 140 140 LYS 141 141 GLY 142 142 CYS 143 143 ILE 144 144 ARG 145 145 MET 146 146 HIS 147 147 ASN 148 148 LYS 149 149 ASP 150 150 VAL 151 151 ILE 152 152 GLU 153 153 LEU 154 154 ALA 155 155 SER 156 156 ILE 157 157 VAL 158 158 PRO 159 159 ASN 160 160 GLY 161 161 THR 162 162 ARG 163 163 VAL 164 164 THR 165 165 ILE 166 166 ASN 167 167 ARG 168 168 GLY 169 169 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; XXXXXXXXXXXX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 NAG 2 2 AMU 3 3 NAG 4 4 AMU 5 5 NAG 6 6 AMU 7 7 NAG 8 8 AMU 9 9 NAG 10 10 AMU 11 11 NAG 12 12 AMU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common entity_3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 4 _Mol_residue_sequence ; AXXX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 FGA 3 3 API 4 4 DAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NAG _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code NAG _PDB_code NAG _Standard_residue_derivative . _Molecular_mass 221.208 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ save_chem_comp_AMU _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common 'BETA-N-ACETYLMURAMIC ACID' _BMRB_code AMU _PDB_code AMU _Standard_residue_derivative . _Molecular_mass 293.270 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O10 O10 O . 0 . ? O11 O11 O . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? HO1 HO1 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HO11 HO11 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? DOUB C7 O7 ? ? SING C7 N2 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 O3 ? ? SING C9 H9 ? ? DOUB C10 O10 ? ? SING C10 O11 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING O1 HO1 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING O11 HO11 ? ? SING N2 HN2 ? ? stop_ save_ save_chem_comp_FGA _Saveframe_category polymer_residue _Mol_type 'D-GAMMA-PEPTIDE, C-DELTA LINKING' _Name_common 'GAMMA-D-GLUTAMIC ACID' _BMRB_code FGA _PDB_code FGA _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_API _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '2,6-DIAMINOPIMELIC ACID' _BMRB_code API _PDB_code API _Standard_residue_derivative . _Molecular_mass 190.197 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? N2 N2 N . 0 . ? N6 N6 N . 0 . ? H2 H2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H6 H6 H . 0 . ? HO2 HO2 H . 0 . ? HO4 HO4 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? DOUB C1 O1 ? ? SING C1 O2 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 N6 ? ? SING C6 H6 ? ? DOUB C7 O3 ? ? SING C7 O4 ? ? SING O2 HO2 ? ? SING O4 HO4 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Hay bacillus' 1423 Bacteria . Bacillus subtilis $entity_2 'Hay bacillus' 1423 Bacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . Escherichia coli K12 BL21(DE3) pET2818 $entity_2 'purified from the natural source' . Bacillus subtilis . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.5 mg/ml '[U-13C; U-15N; U-2H]' $entity_2 3 mg/mL 'natural abundance' HEPES 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 376 uM '[U-99% 13C; U-99% 15N]' HEPES 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Haddock _Saveframe_category software _Name Haddock _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model vnmrs _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 1000 _Details . save_ ############################# # NMR applied experiments # ############################# save_13C-13C_DARR_1 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C DARR' _Sample_label $sample_1 save_ save_hCANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name hCANH _Sample_label $sample_1 save_ save_hNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name hNH _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.002 M pH 7.2 0.1 pH pressure 1 . atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 Ca ppm 0 internal indirect . . . 0.25144953 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 nitrogen ppm 0 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_protein_interacting_with_peptidoglycan _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label hCANH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ARG H H 8.240 0.040 1 2 2 2 ARG CA C 56.100 0.300 1 3 2 2 ARG N N 120.590 0.150 1 4 5 5 LEU H H 7.721 0.040 1 5 5 5 LEU CA C 57.263 0.300 1 6 5 5 LEU N N 123.666 0.150 1 7 6 6 THR H H 7.960 0.040 1 8 6 6 THR CA C 59.911 0.300 1 9 6 6 THR N N 117.830 0.150 1 10 7 7 TYR H H 9.355 0.040 1 11 7 7 TYR CA C 55.936 0.300 1 12 7 7 TYR N N 127.565 0.150 1 13 8 8 GLN H H 7.609 0.040 1 14 8 8 GLN CA C 53.769 0.300 1 15 8 8 GLN N N 126.962 0.150 1 16 9 9 VAL H H 8.490 0.040 1 17 9 9 VAL CA C 63.425 0.300 1 18 9 9 VAL N N 125.507 0.150 1 19 10 10 LYS H H 9.092 0.040 1 20 10 10 LYS CA C 53.770 0.300 1 21 10 10 LYS N N 130.476 0.150 1 22 11 11 GLN H H 8.855 0.040 1 23 11 11 GLN CA C 57.567 0.300 1 24 11 11 GLN N N 122.056 0.150 1 25 13 13 ASP H H 7.891 0.040 1 26 13 13 ASP CA C 55.078 0.300 1 27 13 13 ASP N N 121.156 0.150 1 28 15 15 LEU H H 9.012 0.040 1 29 15 15 LEU CA C 58.548 0.300 1 30 15 15 LEU N N 121.417 0.150 1 31 17 17 SER H H 8.745 0.040 1 32 17 17 SER CA C 61.533 0.300 1 33 17 17 SER N N 121.216 0.150 1 34 19 19 ALA H H 7.805 0.040 1 35 19 19 ALA CA C 55.006 0.300 1 36 19 19 ALA N N 120.356 0.150 1 37 20 20 ALA H H 7.862 0.040 1 38 20 20 ALA CA C 54.221 0.300 1 39 20 20 ALA N N 118.288 0.150 1 40 21 21 ASP H H 8.431 0.040 1 41 21 21 ASP CA C 57.060 0.300 1 42 21 21 ASP N N 121.252 0.150 1 43 22 22 PHE H H 7.833 0.040 1 44 22 22 PHE CA C 59.167 0.300 1 45 22 22 PHE N N 113.268 0.150 1 46 28 28 ALA H H 8.093 0.040 1 47 28 28 ALA CA C 54.176 0.300 1 48 28 28 ALA N N 121.673 0.150 1 49 29 29 LEU H H 7.679 0.040 1 50 29 29 LEU CA C 57.711 0.300 1 51 29 29 LEU N N 119.523 0.150 1 52 30 30 LEU H H 8.357 0.040 1 53 30 30 LEU CA C 57.134 0.300 1 54 30 30 LEU N N 120.023 0.150 1 55 31 31 GLN H H 8.140 0.040 1 56 31 31 GLN CA C 58.036 0.300 1 57 31 31 GLN N N 118.956 0.150 1 58 32 32 ALA H H 7.202 0.040 1 59 32 32 ALA CA C 52.216 0.300 1 60 32 32 ALA N N 116.378 0.150 1 61 40 40 LEU H H 8.241 0.040 1 62 40 40 LEU CA C 54.248 0.300 1 63 40 40 LEU N N 121.323 0.150 1 64 41 41 THR H H 8.584 0.040 1 65 41 41 THR CA C 60.506 0.300 1 66 41 41 THR N N 119.681 0.150 1 67 42 42 ALA H H 8.555 0.040 1 68 42 42 ALA CA C 53.160 0.300 1 69 42 42 ALA N N 127.656 0.150 1 70 43 43 GLY H H 8.914 0.040 1 71 43 43 GLY CA C 44.441 0.300 1 72 43 43 GLY N N 111.094 0.150 1 73 44 44 GLN H H 7.627 0.040 1 74 44 44 GLN CA C 55.244 0.300 1 75 44 44 GLN N N 120.927 0.150 1 76 45 45 SER H H 8.585 0.040 1 77 45 45 SER CA C 57.371 0.300 1 78 45 45 SER N N 118.123 0.150 1 79 46 46 ILE H H 9.168 0.040 1 80 46 46 ILE CA C 58.758 0.300 1 81 46 46 ILE N N 121.125 0.150 1 82 47 47 VAL H H 9.274 0.040 1 83 47 47 VAL CA C 59.455 0.300 1 84 47 47 VAL N N 119.344 0.150 1 85 48 48 ILE H H 8.221 0.040 1 86 48 48 ILE CA C 53.827 0.300 1 87 48 48 ILE N N 124.693 0.150 1 88 50 50 GLY H H 8.070 0.040 1 89 50 50 GLY CA C 45.083 0.300 1 90 50 50 GLY N N 105.644 0.150 1 91 51 51 LEU H H 7.228 0.040 1 92 51 51 LEU CA C 50.568 0.300 1 93 51 51 LEU N N 121.973 0.150 1 94 53 53 ASP H H 7.570 0.040 1 95 53 53 ASP CA C 51.537 0.300 1 96 53 53 ASP N N 116.348 0.150 1 97 56 56 THR H H 8.046 0.040 1 98 56 56 THR CA C 61.551 0.300 1 99 56 56 THR N N 109.501 0.150 1 100 60 60 HIS H H 8.494 0.040 1 101 60 60 HIS CA C 55.368 0.300 1 102 60 60 HIS N N 116.674 0.150 1 103 62 62 ALA H H 8.955 0.040 1 104 62 62 ALA CA C 49.801 0.300 1 105 62 62 ALA N N 129.320 0.150 1 106 63 63 VAL H H 9.513 0.040 1 107 63 63 VAL CA C 60.982 0.300 1 108 63 63 VAL N N 126.601 0.150 1 109 64 64 SER H H 8.747 0.040 1 110 64 64 SER CA C 54.626 0.300 1 111 64 64 SER N N 122.159 0.150 1 112 65 65 ILE H H 8.731 0.040 1 113 65 65 ILE CA C 63.954 0.300 1 114 65 65 ILE N N 127.946 0.150 1 115 69 69 THR H H 7.623 0.040 1 116 69 69 THR CA C 58.915 0.300 1 117 69 69 THR N N 107.090 0.150 1 118 70 70 LEU H H 9.332 0.040 1 119 70 70 LEU CA C 54.752 0.300 1 120 70 70 LEU N N 124.993 0.150 1 121 71 71 THR H H 9.723 0.040 1 122 71 71 THR CA C 61.855 0.300 1 123 71 71 THR N N 123.202 0.150 1 124 72 72 LEU H H 9.286 0.040 1 125 72 72 LEU CA C 53.600 0.300 1 126 72 72 LEU N N 131.335 0.150 1 127 73 73 SER H H 9.228 0.040 1 128 73 73 SER CA C 57.606 0.300 1 129 73 73 SER N N 123.808 0.150 1 130 74 74 LEU H H 8.728 0.040 1 131 74 74 LEU CA C 53.527 0.300 1 132 74 74 LEU N N 123.138 0.150 1 133 75 75 ASN H H 9.085 0.040 1 134 75 75 ASN CA C 54.897 0.300 1 135 75 75 ASN N N 125.088 0.150 1 136 77 77 ARG H H 7.850 0.040 1 137 77 77 ARG CA C 54.730 0.300 1 138 77 77 ARG N N 120.280 0.150 1 139 78 78 VAL H H 8.779 0.040 1 140 78 78 VAL CA C 64.222 0.300 1 141 78 78 VAL N N 125.926 0.150 1 142 80 80 LYS H H 7.713 0.040 1 143 80 80 LYS CA C 55.203 0.300 1 144 80 80 LYS N N 117.190 0.150 1 145 81 81 THR H H 7.997 0.040 1 146 81 81 THR CA C 61.444 0.300 1 147 81 81 THR N N 118.057 0.150 1 148 84 84 ILE H H 7.358 0.040 1 149 84 84 ILE CA C 58.964 0.300 1 150 84 84 ILE N N 109.273 0.150 1 151 85 85 ALA H H 9.329 0.040 1 152 85 85 ALA CA C 49.940 0.300 1 153 85 85 ALA N N 120.385 0.150 1 154 86 86 VAL H H 7.753 0.040 1 155 86 86 VAL CA C 58.683 0.300 1 156 86 86 VAL N N 113.313 0.150 1 157 88 88 LYS H H 7.539 0.040 1 158 88 88 LYS CA C 58.708 0.300 1 159 88 88 LYS N N 123.065 0.150 1 160 96 96 GLY H H 8.167 0.040 1 161 96 96 GLY CA C 45.277 0.300 1 162 96 96 GLY N N 109.877 0.150 1 163 97 97 GLU H H 7.649 0.040 1 164 97 97 GLU CA C 54.955 0.300 1 165 97 97 GLU N N 119.740 0.150 1 166 98 98 PHE H H 8.956 0.040 1 167 98 98 PHE CA C 54.558 0.300 1 168 98 98 PHE N N 123.056 0.150 1 169 99 99 TYR H H 8.472 0.040 1 170 99 99 TYR CA C 54.880 0.300 1 171 99 99 TYR N N 116.156 0.150 1 172 100 100 ILE H H 8.485 0.040 1 173 100 100 ILE CA C 60.952 0.300 1 174 100 100 ILE N N 121.482 0.150 1 175 101 101 ILE H H 8.642 0.040 1 176 101 101 ILE CA C 60.291 0.300 1 177 101 101 ILE N N 122.849 0.150 1 178 104 104 GLN H H 9.536 0.040 1 179 104 104 GLN CA C 54.320 0.300 1 180 104 104 GLN N N 120.590 0.150 1 181 105 105 ARG H H 8.801 0.040 1 182 105 105 ARG CA C 56.737 0.300 1 183 105 105 ARG N N 126.871 0.150 1 184 114 114 TYR H H 7.920 0.040 1 185 114 114 TYR CA C 58.757 0.300 1 186 114 114 TYR N N 120.356 0.150 1 187 115 115 TRP H H 8.604 0.040 1 188 115 115 TRP CA C 57.506 0.300 1 189 115 115 TRP N N 117.890 0.150 1 190 116 116 LEU H H 9.389 0.040 1 191 116 116 LEU CA C 53.489 0.300 1 192 116 116 LEU N N 129.576 0.150 1 193 117 117 SER H H 8.400 0.040 1 194 117 117 SER CA C 59.659 0.300 1 195 117 117 SER N N 119.490 0.150 1 196 118 118 LEU H H 7.929 0.040 1 197 118 118 LEU CA C 51.852 0.300 1 198 118 118 LEU N N 123.056 0.150 1 199 119 119 SER H H 7.591 0.040 1 200 119 119 SER CA C 57.989 0.300 1 201 119 119 SER N N 113.934 0.150 1 202 120 120 LYS H H 8.169 0.040 1 203 120 120 LYS CA C 55.109 0.300 1 204 120 120 LYS N N 122.128 0.150 1 205 121 121 GLN H H 8.711 0.040 1 206 121 121 GLN CA C 58.553 0.300 1 207 121 121 GLN N N 127.464 0.150 1 208 122 122 HIS H H 8.497 0.040 1 209 122 122 HIS CA C 58.707 0.300 1 210 122 122 HIS N N 114.171 0.150 1 211 123 123 TYR H H 8.772 0.040 1 212 123 123 TYR CA C 55.980 0.300 1 213 123 123 TYR N N 118.956 0.150 1 214 124 124 GLY H H 7.380 0.040 1 215 124 124 GLY CA C 44.823 0.300 1 216 124 124 GLY N N 108.002 0.150 1 217 125 125 ILE H H 8.325 0.040 1 218 125 125 ILE CA C 59.620 0.300 1 219 125 125 ILE N N 120.615 0.150 1 220 126 126 HIS H H 8.866 0.040 1 221 126 126 HIS CA C 53.866 0.300 1 222 126 126 HIS N N 123.610 0.150 1 223 127 127 GLY H H 8.389 0.040 1 224 127 127 GLY CA C 44.158 0.300 1 225 127 127 GLY N N 106.833 0.150 1 226 128 128 THR H H 7.687 0.040 1 227 128 128 THR CA C 59.738 0.300 1 228 128 128 THR N N 109.303 0.150 1 229 132 132 ALA H H 7.766 0.040 1 230 132 132 ALA CA C 53.489 0.300 1 231 132 132 ALA N N 118.797 0.150 1 232 134 134 ILE H H 6.867 0.040 1 233 134 134 ILE CA C 60.814 0.300 1 234 134 134 ILE N N 119.356 0.150 1 235 137 137 ALA H H 8.339 0.040 1 236 137 137 ALA CA C 51.623 0.300 1 237 137 137 ALA N N 122.879 0.150 1 238 138 138 VAL H H 8.284 0.040 1 239 138 138 VAL CA C 58.671 0.300 1 240 138 138 VAL N N 116.560 0.150 1 241 140 140 LYS H H 8.100 0.040 1 242 140 140 LYS CA C 55.930 0.300 1 243 140 140 LYS N N 120.060 0.150 1 244 143 143 ILE H H 7.472 0.040 1 245 143 143 ILE CA C 61.812 0.300 1 246 143 143 ILE N N 125.895 0.150 1 247 144 144 ARG H H 8.102 0.040 1 248 144 144 ARG CA C 54.602 0.300 1 249 144 144 ARG N N 129.479 0.150 1 250 145 145 MET H H 8.963 0.040 1 251 145 145 MET CA C 53.818 0.300 1 252 145 145 MET N N 124.301 0.150 1 253 148 148 LYS H H 9.226 0.040 1 254 148 148 LYS CA C 58.974 0.300 1 255 148 148 LYS N N 116.523 0.150 1 256 149 149 ASP H H 6.759 0.040 1 257 149 149 ASP CA C 56.160 0.300 1 258 149 149 ASP N N 120.023 0.150 1 259 151 151 ILE H H 7.853 0.040 1 260 151 151 ILE CA C 65.576 0.300 1 261 151 151 ILE N N 122.947 0.150 1 262 152 152 GLU H H 7.347 0.040 1 263 152 152 GLU CA C 59.174 0.300 1 264 152 152 GLU N N 120.927 0.150 1 265 156 156 ILE H H 7.357 0.040 1 266 156 156 ILE CA C 62.834 0.300 1 267 156 156 ILE N N 121.323 0.150 1 268 159 159 ASN H H 9.143 0.040 1 269 159 159 ASN CA C 54.158 0.300 1 270 159 159 ASN N N 121.186 0.150 1 271 160 160 GLY H H 9.861 0.040 1 272 160 160 GLY CA C 44.107 0.300 1 273 160 160 GLY N N 111.094 0.150 1 274 161 161 THR H H 7.075 0.040 1 275 161 161 THR CA C 65.368 0.300 1 276 161 161 THR N N 114.111 0.150 1 277 162 162 ARG H H 8.829 0.040 1 278 162 162 ARG CA C 56.701 0.300 1 279 162 162 ARG N N 126.288 0.150 1 280 164 164 THR H H 9.274 0.040 1 281 164 164 THR CA C 60.964 0.300 1 282 164 164 THR N N 122.776 0.150 1 283 165 165 ILE H H 9.107 0.040 1 284 165 165 ILE CA C 60.144 0.300 1 285 165 165 ILE N N 126.456 0.150 1 286 169 169 SER H H 8.262 0.040 1 287 169 169 SER CA C 58.720 0.300 1 288 169 169 SER N N 115.592 0.150 1 stop_ save_ save_protein_free_in_solution _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ARG H H 8.281 0.030 1 2 2 2 ARG CA C 56.213 0.250 1 3 2 2 ARG N N 120.542 0.100 1 4 5 5 LEU H H 7.786 0.030 1 5 5 5 LEU CA C 56.955 0.250 1 6 5 5 LEU N N 123.677 0.100 1 7 6 6 THR H H 7.986 0.030 1 8 6 6 THR CA C 59.967 0.250 1 9 6 6 THR N N 118.289 0.100 1 10 7 7 TYR H H 9.304 0.030 1 11 7 7 TYR CA C 55.996 0.250 1 12 7 7 TYR N N 127.248 0.100 1 13 8 8 GLN H H 7.611 0.030 1 14 8 8 GLN CA C 53.744 0.250 1 15 8 8 GLN N N 127.225 0.100 1 16 9 9 VAL H H 8.529 0.030 1 17 9 9 VAL CA C 63.720 0.250 1 18 9 9 VAL N N 125.401 0.100 1 19 10 10 LYS H H 9.112 0.030 1 20 10 10 LYS CA C 53.630 0.250 1 21 10 10 LYS N N 130.507 0.100 1 22 11 11 GLN H H 8.835 0.030 1 23 11 11 GLN CA C 57.567 0.250 1 24 11 11 GLN N N 122.056 0.100 1 25 13 13 ASP H H 7.871 0.030 1 26 13 13 ASP CA C 55.078 0.250 1 27 13 13 ASP N N 121.156 0.100 1 28 15 15 LEU H H 9.015 0.030 1 29 15 15 LEU CA C 58.505 0.250 1 30 15 15 LEU N N 121.673 0.100 1 31 17 17 SER H H 8.715 0.030 1 32 17 17 SER CA C 61.793 0.250 1 33 17 17 SER N N 121.277 0.100 1 34 19 19 ALA H H 7.787 0.030 1 35 19 19 ALA CA C 54.914 0.250 1 36 19 19 ALA N N 120.390 0.100 1 37 20 20 ALA H H 7.763 0.030 1 38 20 20 ALA CA C 54.205 0.250 1 39 20 20 ALA N N 117.961 0.100 1 40 21 21 ASP H H 8.513 0.030 1 41 21 21 ASP CA C 57.388 0.250 1 42 21 21 ASP N N 121.529 0.100 1 43 22 22 PHE H H 7.813 0.030 1 44 22 22 PHE CA C 59.167 0.250 1 45 22 22 PHE N N 113.268 0.100 1 46 28 28 ALA H H 8.073 0.030 1 47 28 28 ALA CA C 54.176 0.250 1 48 28 28 ALA N N 121.673 0.100 1 49 29 29 LEU H H 7.654 0.030 1 50 29 29 LEU CA C 57.709 0.250 1 51 29 29 LEU N N 119.441 0.100 1 52 30 30 LEU H H 8.335 0.030 1 53 30 30 LEU CA C 57.116 0.250 1 54 30 30 LEU N N 119.832 0.100 1 55 31 31 GLN H H 8.121 0.030 1 56 31 31 GLN CA C 58.071 0.250 1 57 31 31 GLN N N 118.874 0.100 1 58 32 32 ALA H H 7.185 0.030 1 59 32 32 ALA CA C 52.052 0.250 1 60 32 32 ALA N N 116.322 0.100 1 61 40 40 LEU H H 8.221 0.030 1 62 40 40 LEU CA C 54.248 0.250 1 63 40 40 LEU N N 121.323 0.100 1 64 41 41 THR H H 8.561 0.030 1 65 41 41 THR CA C 60.492 0.250 1 66 41 41 THR N N 119.691 0.100 1 67 42 42 ALA H H 8.626 0.030 1 68 42 42 ALA CA C 53.178 0.250 1 69 42 42 ALA N N 127.403 0.100 1 70 43 43 GLY H H 8.884 0.030 1 71 43 43 GLY CA C 44.293 0.250 1 72 43 43 GLY N N 111.207 0.100 1 73 44 44 GLN H H 7.607 0.030 1 74 44 44 GLN CA C 55.522 0.250 1 75 44 44 GLN N N 120.927 0.100 1 76 45 45 SER H H 8.562 0.030 1 77 45 45 SER CA C 57.089 0.250 1 78 45 45 SER N N 117.876 0.100 1 79 46 46 ILE H H 9.233 0.030 1 80 46 46 ILE CA C 58.701 0.250 1 81 46 46 ILE N N 121.031 0.100 1 82 47 47 VAL H H 9.288 0.030 1 83 47 47 VAL CA C 59.907 0.250 1 84 47 47 VAL N N 119.406 0.100 1 85 48 48 ILE H H 8.217 0.030 1 86 48 48 ILE CA C 53.604 0.250 1 87 48 48 ILE N N 124.477 0.100 1 88 50 50 GLY H H 8.041 0.030 1 89 50 50 GLY CA C 44.975 0.250 1 90 50 50 GLY N N 105.739 0.100 1 91 51 51 LEU H H 7.208 0.030 1 92 51 51 LEU CA C 50.568 0.250 1 93 51 51 LEU N N 121.973 0.100 1 94 53 53 ASP H H 7.544 0.030 1 95 53 53 ASP CA C 51.377 0.250 1 96 53 53 ASP N N 116.363 0.100 1 97 56 56 THR H H 8.014 0.030 1 98 56 56 THR CA C 61.784 0.250 1 99 56 56 THR N N 109.630 0.100 1 100 60 60 HIS H H 8.538 0.030 1 101 60 60 HIS CA C 55.657 0.250 1 102 60 60 HIS N N 117.506 0.100 1 103 62 62 ALA H H 8.928 0.030 1 104 62 62 ALA CA C 49.500 0.250 1 105 62 62 ALA N N 128.743 0.100 1 106 63 63 VAL H H 9.477 0.030 1 107 63 63 VAL CA C 60.705 0.250 1 108 63 63 VAL N N 126.650 0.100 1 109 64 64 SER H H 8.760 0.030 1 110 64 64 SER CA C 54.686 0.250 1 111 64 64 SER N N 122.027 0.100 1 112 65 65 ILE H H 8.706 0.030 1 113 65 65 ILE CA C 63.885 0.250 1 114 65 65 ILE N N 127.940 0.100 1 115 69 69 THR H H 7.603 0.030 1 116 69 69 THR CA C 58.886 0.250 1 117 69 69 THR N N 107.251 0.100 1 118 70 70 LEU H H 9.406 0.030 1 119 70 70 LEU CA C 54.691 0.250 1 120 70 70 LEU N N 124.974 0.100 1 121 71 71 THR H H 9.653 0.030 1 122 71 71 THR CA C 61.751 0.250 1 123 71 71 THR N N 123.339 0.100 1 124 72 72 LEU H H 9.333 0.030 1 125 72 72 LEU CA C 53.253 0.250 1 126 72 72 LEU N N 131.360 0.100 1 127 73 73 SER H H 9.330 0.030 1 128 73 73 SER CA C 57.520 0.250 1 129 73 73 SER N N 123.768 0.100 1 130 74 74 LEU H H 8.697 0.030 1 131 74 74 LEU CA C 53.451 0.250 1 132 74 74 LEU N N 123.016 0.100 1 133 75 75 ASN H H 9.054 0.030 1 134 75 75 ASN CA C 54.861 0.250 1 135 75 75 ASN N N 125.104 0.100 1 136 77 77 ARG H H 7.830 0.030 1 137 77 77 ARG CA C 54.730 0.250 1 138 77 77 ARG N N 120.280 0.100 1 139 78 78 VAL H H 8.727 0.030 1 140 78 78 VAL CA C 64.672 0.250 1 141 78 78 VAL N N 126.273 0.100 1 142 80 80 LYS H H 7.695 0.030 1 143 80 80 LYS CA C 55.203 0.250 1 144 80 80 LYS N N 117.227 0.100 1 145 81 81 THR H H 7.998 0.030 1 146 81 81 THR CA C 61.409 0.250 1 147 81 81 THR N N 117.907 0.100 1 148 84 84 ILE H H 7.344 0.030 1 149 84 84 ILE CA C 58.854 0.250 1 150 84 84 ILE N N 109.275 0.100 1 151 85 85 ALA H H 9.304 0.030 1 152 85 85 ALA CA C 49.847 0.250 1 153 85 85 ALA N N 120.356 0.100 1 154 86 86 VAL H H 7.785 0.030 1 155 86 86 VAL CA C 59.028 0.250 1 156 86 86 VAL N N 113.257 0.100 1 157 88 88 LYS H H 7.476 0.030 1 158 88 88 LYS CA C 58.703 0.250 1 159 88 88 LYS N N 123.137 0.100 1 160 96 96 GLY H H 8.230 0.030 1 161 96 96 GLY CA C 44.843 0.250 1 162 96 96 GLY N N 110.251 0.100 1 163 97 97 GLU H H 7.642 0.030 1 164 97 97 GLU CA C 54.865 0.250 1 165 97 97 GLU N N 119.705 0.100 1 166 98 98 PHE H H 9.007 0.030 1 167 98 98 PHE CA C 54.587 0.250 1 168 98 98 PHE N N 122.958 0.100 1 169 99 99 TYR H H 8.377 0.030 1 170 99 99 TYR CA C 54.949 0.250 1 171 99 99 TYR N N 115.949 0.100 1 172 100 100 ILE H H 8.381 0.030 1 173 100 100 ILE CA C 61.137 0.250 1 174 100 100 ILE N N 121.189 0.100 1 175 101 101 ILE H H 8.613 0.030 1 176 101 101 ILE CA C 60.503 0.250 1 177 101 101 ILE N N 122.771 0.100 1 178 104 104 GLN H H 9.512 0.030 1 179 104 104 GLN CA C 54.229 0.250 1 180 104 104 GLN N N 120.530 0.100 1 181 105 105 ARG H H 8.806 0.030 1 182 105 105 ARG CA C 56.676 0.250 1 183 105 105 ARG N N 126.778 0.100 1 184 114 114 TYR H H 7.900 0.030 1 185 114 114 TYR CA C 58.725 0.250 1 186 114 114 TYR N N 120.229 0.100 1 187 115 115 TRP H H 8.616 0.030 1 188 115 115 TRP CA C 57.524 0.250 1 189 115 115 TRP N N 118.011 0.100 1 190 116 116 LEU H H 9.322 0.030 1 191 116 116 LEU CA C 53.547 0.250 1 192 116 116 LEU N N 129.409 0.100 1 193 117 117 SER H H 8.373 0.030 1 194 117 117 SER CA C 59.637 0.250 1 195 117 117 SER N N 119.343 0.100 1 196 118 118 LEU H H 7.936 0.030 1 197 118 118 LEU CA C 51.806 0.250 1 198 118 118 LEU N N 122.981 0.100 1 199 119 119 SER H H 7.579 0.030 1 200 119 119 SER CA C 57.862 0.250 1 201 119 119 SER N N 113.866 0.100 1 202 120 120 LYS H H 8.117 0.030 1 203 120 120 LYS CA C 55.222 0.250 1 204 120 120 LYS N N 121.673 0.100 1 205 121 121 GLN H H 8.760 0.030 1 206 121 121 GLN CA C 58.425 0.250 1 207 121 121 GLN N N 127.848 0.100 1 208 122 122 HIS H H 8.485 0.030 1 209 122 122 HIS CA C 58.919 0.250 1 210 122 122 HIS N N 114.190 0.100 1 211 123 123 TYR H H 8.743 0.030 1 212 123 123 TYR CA C 55.954 0.250 1 213 123 123 TYR N N 118.913 0.100 1 214 124 124 GLY H H 7.389 0.030 1 215 124 124 GLY CA C 44.784 0.250 1 216 124 124 GLY N N 108.028 0.100 1 217 125 125 ILE H H 8.328 0.030 1 218 125 125 ILE CA C 59.353 0.250 1 219 125 125 ILE N N 120.664 0.100 1 220 126 126 HIS H H 8.853 0.030 1 221 126 126 HIS CA C 53.608 0.250 1 222 126 126 HIS N N 123.647 0.100 1 223 127 127 GLY H H 8.352 0.030 1 224 127 127 GLY CA C 44.062 0.250 1 225 127 127 GLY N N 106.471 0.100 1 226 128 128 THR H H 7.684 0.030 1 227 128 128 THR CA C 59.583 0.250 1 228 128 128 THR N N 109.281 0.100 1 229 132 132 ALA H H 7.749 0.030 1 230 132 132 ALA CA C 53.318 0.250 1 231 132 132 ALA N N 118.581 0.100 1 232 134 134 ILE H H 6.847 0.030 1 233 134 134 ILE CA C 60.814 0.250 1 234 134 134 ILE N N 119.356 0.100 1 235 137 137 ALA H H 8.303 0.030 1 236 137 137 ALA CA C 51.561 0.250 1 237 137 137 ALA N N 122.805 0.100 1 238 138 138 VAL H H 8.277 0.030 1 239 138 138 VAL CA C 58.620 0.250 1 240 138 138 VAL N N 116.529 0.100 1 241 140 140 LYS H H 8.080 0.030 1 242 140 140 LYS CA C 55.930 0.250 1 243 140 140 LYS N N 120.060 0.100 1 244 143 143 ILE H H 7.479 0.030 1 245 143 143 ILE CA C 61.636 0.250 1 246 143 143 ILE N N 126.172 0.100 1 247 144 144 ARG H H 8.044 0.030 1 248 144 144 ARG CA C 54.300 0.250 1 249 144 144 ARG N N 129.761 0.100 1 250 145 145 MET H H 8.945 0.030 1 251 145 145 MET CA C 53.844 0.250 1 252 145 145 MET N N 124.250 0.100 1 253 148 148 LYS H H 9.202 0.030 1 254 148 148 LYS CA C 58.922 0.250 1 255 148 148 LYS N N 116.493 0.100 1 256 149 149 ASP H H 6.737 0.030 1 257 149 149 ASP CA C 56.072 0.250 1 258 149 149 ASP N N 119.921 0.100 1 259 151 151 ILE H H 7.887 0.030 1 260 151 151 ILE CA C 65.449 0.250 1 261 151 151 ILE N N 123.001 0.100 1 262 152 152 GLU H H 7.358 0.030 1 263 152 152 GLU CA C 59.100 0.250 1 264 152 152 GLU N N 120.993 0.100 1 265 156 156 ILE H H 7.331 0.030 1 266 156 156 ILE CA C 62.804 0.250 1 267 156 156 ILE N N 121.260 0.100 1 268 159 159 ASN H H 9.094 0.030 1 269 159 159 ASN CA C 54.212 0.250 1 270 159 159 ASN N N 121.156 0.100 1 271 160 160 GLY H H 9.801 0.030 1 272 160 160 GLY CA C 43.928 0.250 1 273 160 160 GLY N N 111.267 0.100 1 274 161 161 THR H H 7.037 0.030 1 275 161 161 THR CA C 65.215 0.250 1 276 161 161 THR N N 113.853 0.100 1 277 162 162 ARG H H 8.805 0.030 1 278 162 162 ARG CA C 56.698 0.250 1 279 162 162 ARG N N 126.487 0.100 1 280 164 164 THR H H 9.267 0.030 1 281 164 164 THR CA C 61.113 0.250 1 282 164 164 THR N N 122.868 0.100 1 283 165 165 ILE H H 9.096 0.030 1 284 165 165 ILE CA C 60.146 0.250 1 285 165 165 ILE N N 126.313 0.100 1 286 169 169 SER H H 8.180 0.030 1 287 169 169 SER CA C 58.513 0.250 1 288 169 169 SER N N 115.651 0.100 1 stop_ save_