data_21000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lasso peptide based integrin inhibitor: Microcin J25 variant with RGD substitution of Gly12-Ile13-Gly14 ; _BMRB_accession_number 21000 _BMRB_flat_file_name bmr21000.str _Entry_type new _Submission_date 2010-10-26 _Accession_date 2010-10-26 _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 Knappe Thomas A. . 2 Linne Uwe . . 3 Xie Xiulan . . 4 Marahiel Mohamed A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 spectral_peak_list 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 "coupling constants" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-07 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Introducing lasso peptides as molecular scaffolds for drug design: engineering of an integrin antagonist' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21812076 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knappe Thomas A. . 2 Manzenrieder Florian . . 3 Mas-Moruno Carlos . . 4 Linne Uwe . . 5 Sasse Florenz . . 6 Kessler Horst . . 7 Xie Xiulan . . 8 Marahie Mohamed A. . stop_ _Journal_abbreviation 'Angew Chem Int Ed Engl.' _Journal_volume 50 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8714 _Page_last 8717 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MccJ25 RGD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MccJ25 RGD' $MccJ25_RGD 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_MccJ25_RGD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MccJ25_RGD _Molecular_mass 2208.39 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GGAGHVPEYFVRGDTPISFY G ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 ALA 4 GLY 5 HIS 6 VAL 7 PRO 8 GLU 9 TYR 10 PHE 11 VAL 12 ARG 13 GLY 14 ASP 15 THR 16 PRO 17 ILE 18 SER 19 PHE 20 TYR 21 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MMW "Lasso Peptide Based Integrin Inhibitor: Microcin J25 Variant With Rgd Substitution Of Gly12-ile13-gly14" 100.00 21 100.00 100.00 3.43e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MccJ25_RGD 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MccJ25_RGD 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '7.2 mg MccJ25 RGD in 280 uL CD3OH' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MccJ25_RGD 11.6 mM 'natural abundance' CD3OH 280 uL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 'MccJ25 RGD' _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 1 1 GLY H H 7.874 0.002 1 2 1 1 GLY HA2 H 3.570 0.001 1 3 1 1 GLY HA3 H 4.201 0.004 1 4 2 2 GLY H H 9.036 0.001 1 5 2 2 GLY HA2 H 3.863 0.012 1 6 2 2 GLY HA3 H 4.225 0.006 1 7 3 3 ALA H H 8.514 0.002 1 8 3 3 ALA HA H 4.659 0.000 1 9 3 3 ALA HB H 1.314 0.000 1 10 4 4 GLY H H 7.760 0.003 1 11 4 4 GLY HA2 H 3.497 0.002 1 12 4 4 GLY HA3 H 4.058 0.010 1 13 5 5 HIS H H 7.394 0.004 1 14 5 5 HIS HA H 4.696 0.009 1 15 5 5 HIS HB2 H 3.245 0.022 1 16 5 5 HIS HB3 H 2.920 0.000 1 17 5 5 HIS HD2 H 7.343 0.000 1 18 6 6 VAL H H 8.691 0.002 1 19 6 6 VAL HA H 4.691 0.001 1 20 6 6 VAL HB H 1.760 0.002 1 21 6 6 VAL HG1 H 1.101 0.002 1 22 6 6 VAL HG2 H 0.848 0.001 1 23 7 7 PRO HA H 4.278 0.002 1 24 7 7 PRO HB2 H 1.671 0.005 1 25 7 7 PRO HB3 H 1.880 0.000 1 26 7 7 PRO HD2 H 3.797 0.004 1 27 7 7 PRO HD3 H 4.124 0.002 1 28 7 7 PRO HG2 H 2.200 0.003 1 29 7 7 PRO HG3 H 1.968 0.006 1 30 8 8 GLU H H 8.262 0.005 1 31 8 8 GLU HA H 4.329 0.004 1 32 8 8 GLU HB2 H 1.659 0.004 1 33 8 8 GLU HB3 H 1.759 0.001 1 34 8 8 GLU HG2 H 1.860 0.004 1 35 8 8 GLU HG3 H 2.000 0.011 1 36 9 9 TYR H H 7.563 0.001 1 37 9 9 TYR HA H 4.481 0.003 1 38 9 9 TYR HB2 H 2.692 0.004 1 39 9 9 TYR HB3 H 2.888 0.005 1 40 9 9 TYR HD1 H 6.923 0.002 1 41 9 9 TYR HE1 H 6.613 0.000 1 42 10 10 PHE H H 8.049 0.007 1 43 10 10 PHE HA H 4.702 0.001 1 44 10 10 PHE HB2 H 2.957 0.019 1 45 10 10 PHE HB3 H 2.819 0.005 1 46 10 10 PHE HD1 H 7.083 0.010 1 47 11 11 VAL H H 8.077 0.001 1 48 11 11 VAL HA H 4.179 0.001 1 49 11 11 VAL HB H 2.036 0.005 1 50 11 11 VAL HG1 H 0.912 0.002 2 51 12 12 ARG H H 8.264 0.002 1 52 12 12 ARG HA H 4.175 0.005 1 53 12 12 ARG HB2 H 1.771 0.007 1 54 12 12 ARG HB3 H 1.862 0.008 1 55 12 12 ARG HD2 H 3.223 0.016 2 56 12 12 ARG HE H 7.413 0.006 1 57 12 12 ARG HG2 H 1.651 0.007 2 58 13 13 GLY H H 8.526 0.002 1 59 13 13 GLY HA2 H 3.647 0.001 1 60 13 13 GLY HA3 H 4.012 0.012 1 61 14 14 ASP H H 8.393 0.001 1 62 14 14 ASP HA H 4.760 0.003 1 63 14 14 ASP HB2 H 2.865 0.022 1 64 14 14 ASP HB3 H 2.817 0.002 1 65 15 15 THR H H 7.969 0.001 1 66 15 15 THR HA H 4.764 0.005 1 67 15 15 THR HB H 4.183 0.001 1 68 15 15 THR HG2 H 1.243 0.001 1 69 16 16 PRO HA H 4.460 0.003 1 70 16 16 PRO HB2 H 1.808 0.007 1 71 16 16 PRO HB3 H 1.998 0.001 1 72 16 16 PRO HD2 H 3.850 0.004 1 73 16 16 PRO HD3 H 3.934 0.002 1 74 16 16 PRO HG2 H 2.091 0.004 1 75 16 16 PRO HG3 H 1.990 0.004 1 76 17 17 ILE H H 7.863 0.005 1 77 17 17 ILE HA H 4.357 0.004 1 78 17 17 ILE HB H 1.839 0.004 1 79 17 17 ILE HD1 H 1.048 0.023 1 80 17 17 ILE HG12 H 1.413 0.006 2 81 17 17 ILE HG2 H 0.830 0.013 1 82 18 18 SER H H 7.414 0.004 1 83 18 18 SER HA H 4.380 0.006 1 84 18 18 SER HB2 H 3.976 0.026 1 85 18 18 SER HB3 H 3.840 0.005 1 86 19 19 PHE H H 8.817 0.004 1 87 19 19 PHE HA H 5.450 0.003 1 88 19 19 PHE HB2 H 2.562 0.016 1 89 19 19 PHE HB3 H 2.587 0.015 1 90 19 19 PHE HD1 H 6.871 0.001 1 91 20 20 TYR H H 9.494 0.002 1 92 20 20 TYR HA H 4.910 0.017 1 93 20 20 TYR HB2 H 3.027 0.007 1 94 20 20 TYR HB3 H 2.974 0.008 1 95 20 20 TYR HD1 H 6.969 0.002 1 96 20 20 TYR HE1 H 6.708 0.002 1 97 21 21 GLY H H 8.627 0.002 1 98 21 21 GLY HA3 H 3.853 0.002 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D DQF-COSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'MccJ25 RGD' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 ALA H 3 ALA HA 8.60 . . 1.50 2 3JHNHA 5 HIS H 5 HIS HA 10.10 . . 1.50 3 3JHAHB 5 HIS HA 5 HIS HB3 6.10 . . 1.50 4 3JHNHA 6 VAL H 6 VAL HA 8.90 . . 1.50 5 3JHNHA 8 GLU H 8 GLU HA 9.10 . . 1.50 6 3JHAHB 9 TYR HA 9 TYR HB3 7.00 . . 1.50 7 3JHNHA 10 PHE H 10 PHE HA 9.00 . . 1.50 8 3JHAHB 10 PHE HA 10 PHE HB3 5.10 . . 1.50 9 3JHNHA 11 VAL H 11 VAL HA 9.50 . . 1.50 10 3JHNHA 12 ARG H 12 ARG HA 8.20 . . 1.50 11 3JHNHA 14 ASP H 14 ASP HA 8.70 . . 1.50 12 3JHAHB 14 ASP HA 14 ASP HB3 6.00 . . 1.50 13 3JHNHA 15 THR H 15 THR HA 7.90 . . 1.50 14 3JHNHA 17 ILE H 17 ILE HA 9.70 . . 1.50 15 3JHNHA 18 SER H 18 SER HA 8.80 . . 1.50 16 3JHAHB 18 SER HA 18 SER HB3 5.00 . . 1.50 17 3JHNHA 19 PHE H 19 PHE HA 10.80 . . 1.50 18 3JHNHA 20 TYR H 20 TYR HA 8.10 . . 1.50 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H 'from -1 to 11 ppm' stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 21000 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >> 1 4.921 9.494 1 U 4.91e+06 0 e 0 92 91 >> 2 4.221 9.037 1 U 6.67e+06 0 e 0 6 4 >> 3 3.863 9.035 1 U 8.44e+06 0 e 0 5 4 >> 4 5.443 8.810 1 U 1.1e+06 0 e 0 87 86 >> 5 4.691 8.695 1 U 1.18e+07 0 e 0 19 18 >> 6 3.852 8.627 1 U 1.51e+07 0 e 0 98 97 >> 7 4.007 8.527 1 U 7.4e+06 0 e 0 60 58 >> 8 3.648 8.526 1 U 1.04e+07 0 e 0 59 58 >> 9 4.660 8.512 1 U 7.56e+06 0 e 0 8 7 >> 10 4.762 8.392 1 U 7.55e+06 0 e 0 62 61 >> 11 4.325 8.261 1 U 1.77e+07 0 e 0 31 30 >> 12 4.177 8.262 1 U 1.8e+07 0 e 0 48 51 >> 13 4.179 8.074 1 U 5.73e+06 0 e 0 48 47 >> 14 4.703 8.044 1 U 3.58e+06 0 e 0 43 42 >> 15 4.761 7.969 1 U 1.11e+07 0 e 0 62 65 >> 16 3.571 7.876 1 U 7.81e+06 0 e 0 2 1 >> 17 4.359 7.859 1 U 7.49e+06 0 e 0 77 76 >> 18 4.055 7.752 1 U 1.09e+07 0 e 0 12 10 >> 19 3.497 7.761 1 U 6.66e+06 0 e 0 11 10 >> 20 4.481 7.561 1 U 3.72e+06 0 e 0 37 36 >> 21 4.365 7.417 1 U 1.5e+07 0 e 0 77 82 >> 22 4.690 7.391 1 U 5.33e+06 0 e 0 14 13 >> 23 1.313 8.515 1 U 1.23e+07 0 e 0 9 7 >> 24 1.759 8.694 1 U 1.59e+07 0 e 0 20 18 >> 25 0.850 8.697 1 U 1.23e+07 0 e 0 22 18 >> 26 4.281 8.264 1 U 1.93e+07 0 e 0 23 30 >> 27 5.450 9.495 1 U 1.43e+07 0 e 0 87 91 >> 28 3.036 9.495 1 U 3.61e+06 0 e 0 93 91 >> 29 2.970 9.494 1 U 3.08e+06 0 e 0 94 91 >> 30 4.659 1.314 1 U 1.4e+07 0 e 0 8 9 >> 31 4.689 1.760 1 U 4.82e+06 0 e 0 19 20 >> 32 1.104 1.763 1 U 9.97e+06 0 e 0 21 20 >> 33 1.757 1.099 1 U 9.55e+06 0 e 0 20 21 >> 34 7.876 4.206 1 U 2.27e+07 0 e 0 1 3 >> 35 9.036 4.218 1 U 8.1e+06 0 e 0 4 6 >> 36 1.664 4.273 1 U 4.26e+06 0 e 0 24 23 >> 37 1.977 4.278 1 U 3.21e+06 0 e 0 29 23 >> 38 2.201 1.668 1 U 5.94e+06 0 e 0 28 24 >> 39 3.798 1.676 1 U 4.21e+06 0 e 0 26 24 >> 40 4.124 2.195 1 U 5.74e+06 0 e 0 27 28 >> 41 3.795 2.199 1 U 1.08e+07 0 e 0 26 28 >> 42 4.125 1.965 1 U 8.57e+06 0 e 0 27 29 >> 43 3.790 1.959 1 U 1.23e+07 0 e 0 26 29 >> 44 1.967 4.121 1 U 1.08e+07 0 e 0 29 27 >> 45 2.202 4.126 1 U 7.17e+06 0 e 0 28 27 >> 46 2.204 3.799 1 U 7.62e+06 0 e 0 28 26 >> 47 1.974 3.804 1 U 5.72e+06 0 e 0 29 26 >> 48 8.249 4.336 1 U 4.68e+06 0 e 0 30 31 >> 49 1.761 4.331 1 U 7.21e+06 0 e 0 33 31 >> 50 1.655 4.328 1 U 4.52e+06 0 e 0 32 31 >> 51 1.997 4.331 1 U 4.72e+06 0 e 0 35 31 >> 52 4.331 1.760 1 U 3.82e+06 0 e 0 31 33 >> 53 4.327 1.664 1 U 1.64e+07 0 e 0 31 32 >> 54 4.277 1.880 1 U 1.08e+07 0 e 0 23 25 >> 55 4.319 1.980 1 U 1.14e+07 0 e 0 31 35 >> 56 2.688 7.564 1 U 4.51e+06 0 e 0 38 36 >> 57 2.892 7.565 1 U 3.13e+06 0 e 0 39 36 >> 58 2.688 4.485 1 U 6.31e+06 0 e 0 38 37 >> 59 4.480 2.882 1 U 1.02e+07 0 e 0 37 39 >> 60 4.480 2.691 1 U 8.56e+06 0 e 0 37 38 >> 61 2.040 8.077 1 U 6.41e+06 0 e 0 49 47 >> 62 0.911 8.077 1 U 6.43e+06 0 e 0 50 47 >> 63 0.912 4.178 1 U 1.24e+07 0 e 0 50 48 >> 64 2.039 4.181 1 U 8.4e+06 0 e 0 49 48 >> 65 8.076 4.180 1 U 7.74e+06 0 e 0 47 48 >> 66 8.077 2.040 1 U 6.5e+06 0 e 0 47 49 >> 67 8.077 0.909 1 U 7.15e+06 0 e 0 47 50 >> 68 4.179 2.034 1 U 6.43e+06 0 e 0 48 49 >> 69 4.179 0.912 1 U 1.09e+07 0 e 0 48 50 >> 70 7.419 8.269 1 U 3.71e+06 0 e 0 55 51 >> 71 1.867 8.263 1 U 7.56e+06 0 e 0 54 51 >> 72 1.768 8.263 1 U 5.08e+06 0 e 0 53 51 >> 73 1.656 8.263 1 U 8.06e+06 0 e 0 57 51 >> 74 1.870 4.176 1 U 6.69e+06 0 e 0 54 52 >> 75 1.775 4.161 1 U 2.36e+07 0 e 0 53 52 >> 76 1.649 4.178 1 U 3.91e+06 0 e 0 57 52 >> 77 3.223 4.177 1 U 4.63e+06 0 e 0 56 52 >> 78 8.264 1.862 1 U 9.75e+06 0 e 0 51 54 >> 79 8.264 1.764 1 U 8.1e+06 0 e 0 51 53 >> 80 4.173 1.866 1 U 9.37e+06 0 e 0 52 54 >> 81 4.173 1.784 1 U 1.21e+07 0 e 0 52 53 >> 82 3.211 1.768 1 U 4.47e+06 0 e 0 56 53 >> 83 3.211 1.857 1 U 4e+06 0 e 0 56 54 >> 84 7.418 1.845 1 U 2.45e+06 0 e 0 55 54 >> 85 8.263 1.662 1 U 1.14e+07 0 e 0 51 57 >> 86 4.178 1.655 1 U 8.42e+06 0 e 0 52 57 >> 87 3.213 1.645 1 U 1.57e+07 0 e 0 56 57 >> 88 7.402 3.261 1 U 1.33e+07 0 e 0 55 56 >> 89 1.650 3.217 1 U 1.76e+07 0 e 0 57 56 >> 90 8.525 4.000 1 U 4.78e+07 0 e 0 58 60 >> 91 8.529 3.647 1 U 1.34e+07 0 e 0 58 59 >> 92 2.884 8.391 1 U 2.24e+06 0 e 0 63 61 >> 93 2.815 8.392 1 U 4.79e+06 0 e 0 64 61 >> 94 8.393 2.875 1 U 4.31e+06 0 e 0 61 63 >> 95 8.393 2.827 1 U 4.97e+06 0 e 0 61 63 >> 96 4.764 2.875 1 U 4.64e+07 0 e 0 62 63 >> 97 4.756 2.819 1 U 6.82e+06 0 e 0 62 64 >> 98 4.183 7.969 1 U 5.31e+06 0 e 0 67 65 >> 99 1.242 7.969 1 U 4.27e+06 0 e 0 68 65 >> 100 4.183 4.773 1 U 1.49e+06 0 e 0 67 66 >> 101 7.969 1.242 1 U 2.83e+06 0 e 0 65 68 >> 102 4.761 1.243 1 U 5.03e+06 0 e 0 66 68 >> 103 4.182 1.245 1 U 7.73e+06 0 e 0 67 68 >> 104 4.462 7.862 1 U 1.54e+07 0 e 0 69 76 >> 105 4.462 2.085 1 U 1.15e+07 0 e 0 69 74 >> 106 4.461 1.998 1 U 1.86e+07 0 e 0 69 71 >> 107 4.462 1.816 1 U 7.91e+06 0 e 0 69 70 >> 108 3.933 1.815 1 U 1.54e+06 0 e 0 73 70 >> 109 3.850 1.805 1 U 3.02e+06 0 e 0 72 70 >> 110 3.936 2.088 1 U 4.75e+06 0 e 0 73 74 >> 111 3.936 1.988 1 U 7.88e+06 0 e 0 73 75 >> 112 3.849 2.090 1 U 8.66e+06 0 e 0 72 74 >> 113 3.848 1.994 1 U 6.12e+06 0 e 0 72 75 >> 114 2.096 3.854 1 U 6.49e+06 0 e 0 74 72 >> 115 2.096 3.932 1 U 3.76e+06 0 e 0 74 73 >> 116 1.993 3.937 1 U 9.57e+06 0 e 0 75 73 >> 117 1.993 3.855 1 U 5.35e+06 0 e 0 75 72 >> 118 1.796 3.852 1 U 5.7e+06 0 e 0 70 72 >> 119 1.840 7.867 1 U 1.25e+07 0 e 0 78 76 >> 120 1.414 7.865 1 U 5.32e+06 0 e 0 80 76 >> 121 1.056 7.864 1 U 7.17e+06 0 e 0 79 76 >> 122 0.822 7.865 1 U 4.98e+06 0 e 0 81 76 >> 123 7.859 4.361 1 U 7.27e+06 0 e 0 76 77 >> 124 1.842 4.357 1 U 1.18e+07 0 e 0 78 77 >> 125 0.823 4.358 1 U 7.18e+06 0 e 0 81 77 >> 126 0.839 1.843 1 U 2.79e+07 0 e 0 81 78 >> 127 1.416 1.844 1 U 7.63e+06 0 e 0 80 78 >> 128 4.350 1.841 1 U 9.71e+06 0 e 0 77 78 >> 129 7.867 1.842 1 U 1.53e+07 0 e 0 76 78 >> 130 7.861 0.817 1 U 2.94e+06 0 e 0 76 81 >> 131 4.359 0.818 1 U 7.53e+06 0 e 0 77 81 >> 132 1.831 0.834 1 U 1.01e+08 0 e 0 78 81 >> 133 0.854 1.424 1 U 1.55e+07 0 e 0 81 80 >> 134 1.058 1.407 1 U 2.56e+07 0 e 0 79 80 >> 135 1.832 1.405 1 U 7.55e+06 0 e 0 78 80 >> 136 7.860 1.056 1 U 5.78e+06 0 e 0 76 79 >> 137 3.985 7.407 1 U 2.06e+06 0 e 0 84 82 >> 138 3.835 7.415 1 U 5.98e+06 0 e 0 85 82 >> 139 3.833 4.383 1 U 8.57e+06 0 e 0 85 83 >> 140 3.991 4.382 1 U 7.93e+06 0 e 0 84 83 >> 141 7.417 4.365 1 U 1.78e+07 0 e 0 82 83 >> 142 7.393 4.060 1 U 6.03e+07 0 e 0 13 12 >> 143 7.409 3.848 1 U 2.48e+06 0 e 0 82 85 >> 144 4.378 3.835 1 U 6.65e+06 0 e 0 83 85 >> 145 4.382 3.987 1 U 9.91e+06 0 e 0 83 84 >> 146 2.588 8.817 1 U 5.66e+06 0 e 0 89 86 >> 147 2.550 8.817 1 U 5.2e+06 0 e 0 88 86 >> 148 2.564 5.449 1 U 1.7e+06 0 e 0 88 87 >> 149 2.590 5.455 1 U 1.43e+07 0 e 0 89 87 >> 150 8.817 5.450 1 U 2.46e+06 0 e 0 86 87 >> 151 8.817 2.586 1 U 7.25e+06 0 e 0 86 89 >> 152 8.819 2.552 1 U 6.28e+05 0 e 0 86 88 >> 153 5.451 2.586 1 U 9.8e+06 0 e 0 87 89 >> 154 5.448 2.555 1 U 3.64e+06 0 e 0 87 88 >> 155 9.495 3.016 1 U 5.76e+06 0 e 0 91 93 >> 156 9.494 2.980 1 U 2.83e+06 0 e 0 91 94 >> 157 4.919 3.027 1 U 7.32e+06 0 e 0 92 93 >> 158 4.922 2.975 1 U 8.91e+06 0 e 0 92 94 >> 159 8.623 3.851 1 U 1.29e+07 0 e 0 97 98 >> 160 2.958 8.062 1 U 3.87e+07 0 e 0 44 42 >> 161 2.814 8.044 1 U 4.65e+06 0 e 0 45 42 >> 162 8.055 2.957 1 U 6.85e+06 0 e 0 42 44 >> 163 8.055 2.826 1 U 1.14e+07 0 e 0 42 45 >> 164 4.703 2.957 1 U 6.46e+06 0 e 0 43 44 >> 165 3.224 7.406 1 U 2.1e+07 0 e 0 15 13 >> 166 2.920 7.394 1 U 7.17e+06 0 e 0 16 13 >> 167 7.396 4.708 1 U 7.51e+05 0 e 0 13 14 >> 168 4.689 3.267 1 U 2.4e+07 0 e 0 14 15 >> 169 6.921 2.882 1 U 3.6e+06 0 e 0 40 39 >> 170 6.923 2.695 1 U 5.79e+06 0 e 0 40 38 >> 171 2.895 6.921 1 U 5.25e+06 0 e 0 39 40 >> 172 2.690 6.926 1 U 6.65e+06 0 e 0 38 40 >> 173 2.970 7.081 1 U 4.53e+06 0 e 0 44 46 >> 174 2.815 7.081 1 U 4.43e+06 0 e 0 45 46 >> 175 7.077 2.822 1 U 2.98e+06 0 e 0 46 45 >> 176 7.075 2.950 1 U 6.04e+06 0 e 0 46 44 >> 177 6.872 2.596 1 U 1.21e+07 0 e 0 90 89 >> 178 2.608 6.871 1 U 2.14e+07 0 e 0 88 90 >> 179 2.542 6.871 1 U 1.88e+07 0 e 0 89 90 >> 180 2.971 6.971 1 U 8.4e+06 0 e 0 94 95 >> 181 6.969 3.035 1 U 5.82e+06 0 e 0 95 93 >> 182 7.106 2.987 1 U 4.1e+06 0 e 0 46 44 >> 183 3.030 6.966 1 U 1.23e+07 0 e 0 93 95 >> 184 6.968 2.976 1 U 7.2e+06 0 e 0 95 94 >> 185 1.759 9.495 1 U 4e+06 0 e 0 33 91 >> 186 2.606 9.493 1 U 8.57e+06 0 e 0 89 91 >> 187 4.058 9.496 1 U 2.36e+06 0 e 0 12 91 >> 188 4.279 9.494 1 U 2e+06 0 e 0 23 91 >> 189 3.570 9.034 1 U 3.93e+06 0 e 0 2 4 >> 190 3.991 9.037 1 U 3.9e+06 0 e 0 84 4 >> 191 3.992 8.817 1 U 1.3e+07 0 e 0 84 86 >> 192 4.384 8.817 1 U 1.42e+07 0 e 0 83 86 >> 193 3.835 8.817 1 U 3.8e+07 0 e 0 85 86 >> 194 2.590 8.689 1 U 1.17e+07 0 e 0 89 18 >> 195 2.961 8.631 1 U 6.98e+06 0 e 0 94 97 >> 196 3.648 8.392 1 U 5.55e+06 0 e 0 59 61 >> 197 4.007 8.392 1 U 8.48e+06 0 e 0 60 61 >> 198 4.182 8.524 1 U 2.01e+07 0 e 0 52 58 >> 199 3.864 8.514 1 U 2.42e+07 0 e 0 5 7 >> 200 4.923 8.627 1 U 1.22e+07 0 e 0 92 97 >> 201 5.450 8.264 1 U 1.06e+07 0 e 0 87 30 >> 202 4.481 8.044 1 U 1.65e+07 0 e 0 37 42 >> 203 2.017 8.263 1 U 1.09e+07 0 e 0 35 30 >> 204 2.000 7.874 1 U 7.62e+06 0 e 0 35 1 >> 205 4.659 7.761 1 U 1.59e+07 0 e 0 8 10 >> 206 3.991 7.874 1 U 4.36e+06 0 e 0 84 1 >> 207 2.573 7.761 1 U 8.24e+06 0 e 0 89 10 >> 208 1.313 7.761 1 U 5.04e+06 0 e 0 9 10 >> 209 0.913 8.263 1 U 5e+06 0 e 0 50 51 >> 210 3.499 7.393 1 U 8.58e+06 0 e 0 11 13 >> 211 4.058 7.394 1 U 1.33e+07 0 e 0 12 13 >> 212 2.920 7.343 1 U 3.85e+06 0 e 0 16 17 >> 213 5.450 6.871 1 U 4.33e+06 0 e 0 87 90 >> 214 4.279 6.871 1 U 8.96e+06 0 e 0 23 90 >> 215 4.382 6.872 1 U 6.97e+06 0 e 0 83 90 >> 216 4.481 6.924 1 U 4.87e+06 0 e 0 37 40 >> 217 1.758 6.969 1 U 5.3e+06 0 e 0 33 95 >> 218 1.858 6.971 1 U 6.26e+06 0 e 0 34 95 >> 219 4.330 6.969 1 U 5.25e+06 0 e 0 31 95 >> 220 1.242 4.180 1 U 9.17e+06 0 e 0 68 67 >> 221 1.102 3.797 1 U 5.84e+06 0 e 0 21 26 >> 222 1.997 4.453 1 U 8.72e+06 0 e 0 71 69 >> 223 2.583 4.079 1 U 3.38e+06 0 e 0 89 12 >> 224 4.279 5.450 1 U 1.09e+07 0 e 0 23 87 >> 225 5.450 4.278 1 U 1.1e+07 0 e 0 87 23 >> 226 4.059 2.582 1 U 9.78e+06 0 e 0 12 89 >> 227 3.797 1.101 1 U 5.99e+06 0 e 0 26 21 >> 228 3.850 1.242 1 U 3.54e+06 0 e 0 72 68 >> 229 4.692 0.847 1 U 7.89e+06 0 e 0 19 22 >> 230 9.498 2.558 1 U 6.85e+06 0 e 0 91 88 >> 231 8.692 1.758 1 U 8.56e+06 0 e 0 18 20 >> 232 8.514 1.314 1 U 9.31e+06 0 e 0 7 9 >> 233 8.691 0.847 1 U 5.62e+06 0 e 0 18 22 >> 234 8.262 0.915 1 U 3.24e+06 0 e 0 51 50 >> 235 7.763 1.314 1 U 4.95e+06 0 e 0 10 9 >> 236 8.265 5.450 1 U 1.01e+07 0 e 0 30 87 >> 237 9.494 5.450 1 U 1.45e+07 0 e 0 91 87 >> 238 6.869 5.452 1 U 4.58e+06 0 e 0 90 87 >> 239 6.871 4.278 1 U 6.99e+06 0 e 0 90 23 >> 240 6.871 4.383 1 U 5.6e+06 0 e 0 90 83 >> 241 6.965 4.331 1 U 3.86e+06 0 e 0 95 31 >> 242 7.563 4.331 1 U 9.25e+06 0 e 0 36 31 >> 243 7.564 4.486 1 U 3.49e+06 0 e 0 36 37 >> 244 8.045 4.482 1 U 9.22e+06 0 e 0 42 37 >> 245 7.860 4.462 1 U 8.34e+06 0 e 0 76 69 >> 246 8.818 4.383 1 U 1.13e+07 0 e 0 86 83 >> 247 8.818 3.987 1 U 1.36e+07 0 e 0 86 84 >> 248 8.818 3.838 1 U 4.36e+06 0 e 0 86 85 >> 249 8.263 4.178 1 U 2.33e+07 0 e 0 51 48 >> 250 7.561 2.699 1 U 7.4e+06 0 e 0 36 38 >> 251 7.078 1.984 1 U 6.8e+06 0 e 0 46 75 >> 252 6.968 9.495 1 U 4.61e+06 0 e 0 95 91 >> 253 8.691 9.495 1 U 7.19e+06 0 e 0 18 91 >> 254 7.876 9.037 1 U 6.82e+06 0 e 0 1 4 >> 255 7.393 8.691 1 U 2.28e+07 0 e 0 13 18 >> 256 7.563 8.263 1 U 6.87e+06 0 e 0 36 30 >> 257 6.968 8.628 1 U 3.03e+06 0 e 0 95 97 >> 258 7.968 8.392 1 U 7.1e+06 0 e 0 65 61 >> 259 8.514 9.034 1 U 2.36e+06 0 e 0 7 4 >> 260 6.871 8.809 1 U 7.9e+06 0 e 0 90 86 >> 261 6.872 8.691 1 U 4.74e+06 0 e 0 90 18 >> 262 7.080 8.042 1 U 2.21e+06 0 e 0 46 42 >> 263 9.495 8.692 1 U 1.35e+07 0 e 0 91 18 >> 264 9.036 8.818 1 U 9.48e+06 0 e 0 4 86 >> 265 9.036 7.876 1 U 7.01e+06 0 e 0 4 1 >> 266 8.394 7.969 1 U 6.02e+06 0 e 0 61 65 >> 267 8.265 7.562 1 U 5.38e+06 0 e 0 30 36 >> 268 7.860 7.418 1 U 1.02e+07 0 e 0 76 82 >> 269 8.692 7.393 1 U 1.9e+07 0 e 0 18 13 >> 270 8.818 6.870 1 U 5.72e+06 0 e 0 86 90 >> 271 9.494 6.971 1 U 8.41e+06 0 e 0 91 95 >> 272 5.447 1.867 1 U 4.14e+06 0 e 0 87 34 >> 273 5.452 1.989 1 U 7.33e+06 0 e 0 87 35 >> 274 4.125 1.100 1 U 2.71e+06 0 e 0 27 21 >> 275 8.263 2.014 1 U 1.29e+07 0 e 0 30 35 >> 276 8.689 2.600 1 U 5.45e+06 0 e 0 18 89 >> 277 8.628 3.029 1 U 5.93e+06 0 e 0 97 93 >> 278 8.626 2.967 1 U 1.11e+07 0 e 0 97 94 >> 279 8.514 3.849 1 U 8.67e+06 0 e 0 7 5 >> 280 8.524 4.178 1 U 1.82e+07 0 e 0 58 52 >> 281 8.265 4.279 1 U 1.88e+07 0 e 0 30 23 >> 282 7.969 4.182 1 U 6.96e+06 0 e 0 65 67 >> 283 4.690 3.798 1 U 1.41e+07 0 e 0 19 26 >> 284 4.762 3.932 1 U 1.25e+07 0 e 0 66 73 >> 285 4.692 4.123 1 U 2.28e+07 0 e 0 19 27 >> 286 4.760 4.185 1 U 6.35e+06 0 e 0 62 67 >> 287 4.886 3.845 1 U 1.37e+07 0 e 0 92 85 >> 288 4.885 3.982 1 U 5.34e+06 0 e 0 92 84 >> 289 7.395 9.495 1 U 3.4e+06 0 e 0 13 91 >> 290 4.761 3.854 1 U 9.78e+06 0 e 0 66 72 >> 291 1.880 4.274 1 U 1e+07 0 e 0 25 23 >> 292 1.674 3.792 1 U 9.35e+06 0 e 0 24 26 >> 293 0.913 2.027 1 U 1.46e+07 0 e 0 50 49 >> 294 4.035 8.266 1 U 5.84e+06 0 e 0 60 51 >> 295 4.358 3.919 1 U 3.78e+06 0 e 0 77 84 >> 296 4.125 6.870 1 U 2.11e+06 0 e 0 27 90 >> 297 3.844 7.869 1 U 3.44e+06 0 e 0 85 1 >> 298 3.919 7.859 1 U 4.32e+06 0 e 0 84 76 >> 299 9.036 3.989 1 U 8.88e+06 0 e 0 4 84 >> 300 7.875 3.984 1 U 7.18e+06 0 e 0 76 84 >> 301 7.872 3.846 1 U 3.86e+06 0 e 0 76 85 >> 302 6.970 3.856 1 U 4.54e+06 0 e 0 95 98 >> 303 4.913 6.968 1 U 1.24e+07 0 e 0 92 95 >> 304 3.852 6.971 1 U 4.36e+06 0 e 0 98 95 >> 305 7.875 3.569 1 U 1.98e+07 0 e 0 1 2 >> 306 7.761 3.494 1 U 2.62e+08 0 e 0 10 11 >> 307 7.390 3.495 1 U 1.22e+07 0 e 0 13 11 >> 308 9.037 3.877 1 U 2.5e+06 0 e 0 4 5 >> 309 8.515 3.880 1 U 8.14e+06 0 e 0 7 5 >> 310 7.763 4.061 1 U 8.17e+06 0 e 0 10 12 >> 311 9.494 2.605 1 U 8.53e+06 0 e 0 91 89 >> 312 8.818 9.036 1 U 1.18e+07 0 e 0 86 4 >> 313 7.417 7.862 1 U 1.47e+07 0 e 0 82 76 >> 314 6.870 2.565 1 U 8.89e+06 0 e 0 90 88 >> 315 9.037 3.847 1 U 2.52e+06 0 e 0 4 5 >> 316 7.872 2.003 1 U 1.28e+07 0 e 0 1 35 >> 317 6.971 1.758 1 U 5.28e+06 0 e 0 95 33 >> 318 9.495 1.759 1 U 4.01e+06 0 e 0 91 33 >> 319 6.969 1.855 1 U 2.08e+06 0 e 0 95 34 >> 320 6.923 4.476 1 U 1.96e+06 0 e 0 40 37 >> 321 4.330 7.564 1 U 7.45e+06 0 e 0 31 36 >> 322 4.701 8.078 1 U 1.47e+07 0 e 0 43 47 >> 323 4.235 8.511 1 U 3.13e+07 0 e 0 6 7 >> 324 8.517 4.227 1 U 2.35e+07 0 e 0 7 6 >> 325 4.196 7.870 1 U 6.89e+06 0 e 0 3 1 >> 326 7.973 4.757 1 U 4.04e+05 0 e 0 65 62 >> 327 5.457 8.831 1 U 6.02e+05 0 e 0 87 86 >> 328 9.495 7.394 1 U 2.03e+06 0 e 0 91 13 >> 329 2.584 4.038 1 U 2.86e+06 0 e 0 89 12 >> 330 8.688 2.559 1 U 3.27e+06 0 e 0 18 88 >> 331 2.553 8.688 1 U 7.65e+03 0 e 0 88 18 >> 332 3.028 8.628 1 U 3.74e+06 0 e 0 93 97 >> 333 8.396 3.646 1 U 6.19e+06 0 e 0 61 59 >> 334 8.394 4.009 1 U 4.37e+07 0 e 0 61 60 >> 335 2.559 9.495 1 U 4.51e+06 0 e 0 88 91 >> 336 1.103 6.710 1 U 5.73e+06 0 e 0 21 96 >> 337 1.761 6.708 1 U 3.64e+06 0 e 0 20 96 >> 338 4.330 6.710 1 U 4.14e+06 0 e 0 31 96 >> 339 4.886 6.704 1 U 5.32e+06 0 e 0 92 96 >> 340 8.690 6.870 1 U 2.49e+06 0 e 0 18 90 >> 341 8.626 6.973 1 U 4.97e+06 0 e 0 97 95 >> 342 1.808 4.457 1 U 5e+06 0 e 0 70 69 >> 343 3.568 4.202 1 U 6.38e+07 0 e 0 2 3 >> 344 3.498 4.055 1 U 8.27e+07 0 e 0 11 12 >> 345 4.693 1.097 1 U 6.02e+06 0 e 0 19 21 >> 346 9.495 4.278 1 U 1.19e+06 0 e 0 91 23 >> 347 2.003 5.451 1 U 3.96e+06 0 e 0 35 87 >> 348 1.860 5.451 1 U 3.38e+06 0 e 0 34 87 >> 349 6.708 4.333 1 U 2.17e+06 0 e 0 96 31 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Sweep_width >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 'from -1 to 11 ppm' . 7211.539 . . 21000 1 >> >> stop_ >> >>save_ >> ; save_