data_20029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C and 1H atom assignments and structure for Apelin 17 (Human form) at 35C ; _BMRB_accession_number 20029 _BMRB_flat_file_name bmr20029.str _Entry_type original _Submission_date 2008-07-02 _Accession_date 2008-07-02 _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 Langelaan David N. . 2 Bebbington E. Meghan . 3 Reddy Tyler . . 4 Rainey Jan K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 125 "13C chemical shifts" 70 "coupling constants" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 update BMRB 'Complete natural source information' 2009-02-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20030 'Apelin 17 (at 5 C, major conformer)' 20031 'Apelin 17 (at 5 C, major conformer)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural insight into G-protein coupled receptor binding by apelin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19123778 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Langelaan David N. . 2 Bebbington E. Meghan . 3 Reddy Tyler . . 4 Rainey Jan K. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 48 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 537 _Page_last 548 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Apelin 17' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Apelin 17' $Apelin_17 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Cardiovascular agent' 'Fluid Balance' 'Involved in CNS' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Apelin_17 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Apelin_17 _Molecular_mass 2145.619 _Mol_thiol_state 'not present' loop_ _Biological_function Cardiovascular 'Fluid Balance' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence KFRRQRPRLSHKGPMPF loop_ _Residue_seq_code _Residue_label 1 LYS 2 PHE 3 ARG 4 ARG 5 GLN 6 ARG 7 PRO 8 ARG 9 LEU 10 SER 11 HIS 12 LYS 13 GLY 14 PRO 15 MET 16 PRO 17 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-28 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 BMRB 16275 Apelin-17 100.00 17 100.00 100.00 5.74e-02 BMRB 20030 Apelin_17 100.00 17 100.00 100.00 5.74e-02 BMRB 20031 Apelin_17 100.00 17 100.00 100.00 5.74e-02 BMRB 20082 Apelin-17 100.00 17 100.00 100.00 5.74e-02 DBJ BAA84974 "preproapelin [Bos taurus]" 100.00 77 100.00 100.00 2.66e-02 DBJ BAA84975 "preproapelin [Homo sapiens]" 100.00 77 100.00 100.00 2.68e-02 DBJ BAA84976 "preproapelin [Mus musculus]" 100.00 77 100.00 100.00 2.08e-02 DBJ BAA84977 "preproapelin [Rattus norvegicus]" 100.00 77 100.00 100.00 2.36e-02 DBJ BAC31156 "unnamed protein product [Mus musculus]" 100.00 77 100.00 100.00 2.08e-02 EMBL CAC83678 "preproapelin [Mus musculus]" 100.00 77 100.00 100.00 2.08e-02 GB AAF25814 "apelin [Rattus norvegicus]" 100.00 77 100.00 100.00 2.36e-02 GB AAF25815 "apelin [Homo sapiens]" 100.00 77 100.00 100.00 2.68e-02 GB AAH20015 "Apelin [Mus musculus]" 100.00 77 100.00 100.00 2.08e-02 GB AAH21104 "Apelin [Homo sapiens]" 100.00 77 100.00 100.00 2.68e-02 GB AAH80843 "Apelin [Rattus norvegicus]" 100.00 77 100.00 100.00 2.36e-02 REF NP_001177797 "apelin precursor [Macaca mulatta]" 100.00 77 100.00 100.00 2.74e-02 REF NP_038940 "apelin precursor [Mus musculus]" 100.00 77 100.00 100.00 2.08e-02 REF NP_059109 "apelin preproprotein [Homo sapiens]" 100.00 77 100.00 100.00 2.68e-02 REF NP_113800 "apelin preproprotein [Rattus norvegicus]" 100.00 77 100.00 100.00 2.36e-02 REF NP_776928 "apelin precursor [Bos taurus]" 100.00 77 100.00 100.00 2.66e-02 SP Q9R0R3 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 2.36e-02 SP Q9R0R4 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 2.08e-02 SP Q9TUI9 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 2.66e-02 SP Q9ULZ1 "RecName: Full=Apelin; AltName: Full=APJ endogenous ligand; Contains: RecName: Full=Apelin-36; Contains: RecName: Full=Apelin-31" 100.00 77 100.00 100.00 2.68e-02 TPG DAA13389 "TPA: apelin precursor [Bos taurus]" 100.00 77 100.00 100.00 2.66e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Apelin_17 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Apelin_17 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Apelin_17_sample _Saveframe_category sample _Sample_type solution _Details ; Apelin 17 temperature = 5C 20mM NaN3, 1mM DSS, 4mM peptide pH 5.00 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Apelin_17 4 mM 'natural abundance' DSS 1 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' 'Sodium Acetate' 20 mM '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $Apelin_17_sample save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Apelin_17_sample save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Apelin_17_sample save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $Apelin_17_sample save_ ####################### # Sample conditions # ####################### save_35C _Saveframe_category sample_conditions _Details ; 600 uL sample in Wilmad 535-PP NMR tube ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 0.05 pH temperature 308 0.05 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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_Chemical_Shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $Apelin_17_sample stop_ _Sample_conditions_label $35C _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Apelin 17' _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 LYS HA H 3.967 0.020 1 2 1 1 LYS HB2 H 1.857 0.020 2 3 1 1 LYS HB3 H 1.731 0.020 2 4 1 1 LYS HD2 H 1.685 0.020 2 5 1 1 LYS HD3 H 1.685 0.020 2 6 1 1 LYS HE2 H 2.993 0.020 2 7 1 1 LYS HE3 H 2.993 0.020 2 8 1 1 LYS HG2 H 1.405 0.020 2 9 1 1 LYS HG3 H 1.405 0.020 2 10 1 1 LYS CA C 55.642 0.200 1 11 1 1 LYS CB C 33.230 0.200 1 12 1 1 LYS CD C 29.036 0.200 1 13 1 1 LYS CE C 41.990 0.200 1 14 1 1 LYS CG C 24.534 0.200 1 15 2 2 PHE H H 8.249 0.020 1 16 2 2 PHE HA H 4.655 0.020 1 17 2 2 PHE HB2 H 3.080 0.020 2 18 2 2 PHE HB3 H 3.080 0.020 2 19 2 2 PHE HD1 H 7.264 0.020 3 20 2 2 PHE HD2 H 7.264 0.020 3 21 2 2 PHE HE1 H 7.356 0.020 3 22 2 2 PHE HE2 H 7.356 0.020 3 23 2 2 PHE HZ H 7.315 0.020 1 24 2 2 PHE CA C 58.032 0.200 1 25 2 2 PHE CB C 39.617 0.200 1 26 2 2 PHE CD1 C 131.718 0.200 3 27 2 2 PHE CD2 C 131.718 0.200 3 28 2 2 PHE CE1 C 131.499 0.200 3 29 2 2 PHE CE2 C 131.499 0.200 3 30 2 2 PHE CZ C 129.989 0.200 1 31 3 3 ARG H H 8.247 0.020 1 32 3 3 ARG HA H 4.295 0.020 1 33 3 3 ARG HB2 H 1.756 0.020 2 34 3 3 ARG HB3 H 1.675 0.020 2 35 3 3 ARG HD2 H 3.195 0.020 2 36 3 3 ARG HD3 H 3.195 0.020 2 37 3 3 ARG HG2 H 1.592 0.020 2 38 3 3 ARG HG3 H 1.532 0.020 2 39 3 3 ARG CA C 55.913 0.200 1 40 3 3 ARG CB C 30.867 0.200 1 41 3 3 ARG CD C 43.401 0.200 1 42 3 3 ARG CG C 26.966 0.200 1 43 4 4 ARG H H 8.266 0.020 1 44 4 4 ARG HA H 4.233 0.020 1 45 4 4 ARG HB2 H 1.815 0.020 2 46 4 4 ARG HB3 H 1.749 0.020 2 47 4 4 ARG HD2 H 3.219 0.020 2 48 4 4 ARG HD3 H 3.219 0.020 2 49 4 4 ARG HG2 H 1.666 0.020 2 50 4 4 ARG HG3 H 1.628 0.020 2 51 4 4 ARG CA C 56.090 0.200 1 52 4 4 ARG CB C 30.837 0.200 1 53 4 4 ARG CD C 43.369 0.200 1 54 4 4 ARG CG C 27.170 0.200 1 55 5 5 GLN H H 8.438 0.020 1 56 5 5 GLN HA H 4.342 0.020 1 57 5 5 GLN HB2 H 2.053 0.020 2 58 5 5 GLN HB3 H 1.952 0.020 2 59 5 5 GLN HE21 H 7.501 0.020 2 60 5 5 GLN HE22 H 6.830 0.020 2 61 5 5 GLN HG2 H 2.350 0.020 2 62 5 5 GLN HG3 H 2.350 0.020 2 63 5 5 GLN CA C 55.714 0.200 1 64 5 5 GLN CB C 29.812 0.200 1 65 5 5 GLN CG C 33.748 0.200 1 66 6 6 ARG H H 8.432 0.020 1 67 6 6 ARG HA H 4.580 0.020 1 68 6 6 ARG HB2 H 1.849 0.020 2 69 6 6 ARG HB3 H 1.731 0.020 2 70 6 6 ARG HD2 H 3.203 0.020 2 71 6 6 ARG HD3 H 3.203 0.020 2 72 6 6 ARG HG2 H 1.681 0.020 2 73 6 6 ARG HG3 H 1.681 0.020 2 74 6 6 ARG CA C 54.060 0.200 1 75 6 6 ARG CB C 30.236 0.200 1 76 6 6 ARG CD C 43.390 0.200 1 77 6 6 ARG CG C 26.775 0.200 1 78 7 7 PRO HA H 4.419 0.020 1 79 7 7 PRO HB2 H 2.291 0.020 2 80 7 7 PRO HB3 H 1.868 0.020 2 81 7 7 PRO HD2 H 3.803 0.020 2 82 7 7 PRO HD3 H 3.631 0.020 2 83 7 7 PRO HG2 H 2.015 0.020 2 84 7 7 PRO HG3 H 2.015 0.020 2 85 7 7 PRO CA C 63.051 0.200 1 86 7 7 PRO CB C 31.935 0.200 1 87 7 7 PRO CD C 50.644 0.200 1 88 7 7 PRO CG C 27.166 0.200 1 89 8 8 ARG H H 8.408 0.020 1 90 8 8 ARG HA H 4.299 0.020 1 91 8 8 ARG HB2 H 1.831 0.020 2 92 8 8 ARG HB3 H 1.757 0.020 2 93 8 8 ARG HD2 H 3.201 0.020 2 94 8 8 ARG HD3 H 3.201 0.020 2 95 8 8 ARG HG2 H 1.673 0.020 2 96 8 8 ARG HG3 H 1.616 0.020 2 97 8 8 ARG CA C 55.913 0.200 1 98 8 8 ARG CB C 30.503 0.200 1 99 8 8 ARG CD C 43.390 0.200 1 100 8 8 ARG CG C 27.144 0.200 1 101 9 9 LEU H H 8.243 0.020 1 102 9 9 LEU HA H 4.396 0.020 1 103 9 9 LEU HB2 H 1.618 0.020 2 104 9 9 LEU HB3 H 1.563 0.020 2 105 9 9 LEU HD1 H 0.921 0.020 2 106 9 9 LEU HD2 H 0.865 0.020 2 107 9 9 LEU HG H 1.602 0.020 1 108 9 9 LEU CA C 54.963 0.200 1 109 9 9 LEU CB C 42.424 0.200 1 110 9 9 LEU CD1 C 24.879 0.200 2 111 9 9 LEU CD2 C 23.414 0.200 2 112 9 9 LEU CG C 27.063 0.200 1 113 10 10 SER H H 8.260 0.020 1 114 10 10 SER HA H 4.418 0.020 1 115 10 10 SER HB2 H 3.816 0.020 2 116 10 10 SER HB3 H 3.816 0.020 2 117 10 10 SER CA C 58.139 0.200 1 118 10 10 SER CB C 63.904 0.200 1 119 11 11 HIS H H 8.458 0.020 1 120 11 11 HIS HA H 4.693 0.020 1 121 11 11 HIS HB2 H 3.253 0.020 2 122 11 11 HIS HB3 H 3.155 0.020 2 123 11 11 HIS HD2 H 7.242 0.020 1 124 11 11 HIS HE1 H 8.518 0.020 1 125 11 11 HIS CA C 55.387 0.200 1 126 11 11 HIS CB C 29.248 0.200 1 127 11 11 HIS CD2 C 120.133 0.200 1 128 11 11 HIS CE1 C 136.489 0.200 1 129 12 12 LYS H H 8.321 0.020 1 130 12 12 LYS HA H 4.366 0.020 1 131 12 12 LYS HB2 H 1.830 0.020 2 132 12 12 LYS HB3 H 1.721 0.020 2 133 12 12 LYS HD2 H 1.680 0.020 2 134 12 12 LYS HD3 H 1.680 0.020 2 135 12 12 LYS HE2 H 2.993 0.020 2 136 12 12 LYS HE3 H 2.993 0.020 2 137 12 12 LYS HG2 H 1.413 0.020 2 138 12 12 LYS HG3 H 1.413 0.020 2 139 12 12 LYS CA C 56.195 0.200 1 140 12 12 LYS CB C 33.234 0.200 1 141 12 12 LYS CD C 28.937 0.200 1 142 12 12 LYS CE C 41.990 0.200 1 143 12 12 LYS CG C 24.036 0.200 1 144 13 13 GLY H H 8.209 0.020 1 145 13 13 GLY HA2 H 4.109 0.020 2 146 13 13 GLY HA3 H 4.109 0.020 2 147 13 13 GLY CA C 44.403 0.200 1 148 14 14 PRO HA H 4.447 0.020 1 149 14 14 PRO HB2 H 2.259 0.020 2 150 14 14 PRO HB3 H 2.012 0.020 2 151 14 14 PRO HD2 H 3.646 0.020 2 152 14 14 PRO HD3 H 3.605 0.020 2 153 14 14 PRO HG2 H 1.932 0.020 2 154 14 14 PRO HG3 H 1.932 0.020 2 155 14 14 PRO CA C 63.210 0.200 1 156 14 14 PRO CB C 32.062 0.200 1 157 14 14 PRO CD C 49.630 0.200 1 158 14 14 PRO CG C 27.014 0.200 1 159 15 15 MET H H 8.315 0.020 1 160 15 15 MET HA H 4.748 0.020 1 161 15 15 MET HB2 H 1.919 0.020 2 162 15 15 MET HB3 H 1.968 0.020 2 163 15 15 MET HE H 2.083 0.020 1 164 15 15 MET HG2 H 2.610 0.020 2 165 15 15 MET HG3 H 2.533 0.020 2 166 15 15 MET CA C 53.061 0.200 1 167 15 15 MET CB C 32.378 0.200 1 168 15 15 MET CE C 17.052 0.200 1 169 15 15 MET CG C 32.152 0.200 1 170 16 16 PRO HA H 4.384 0.020 1 171 16 16 PRO HB2 H 2.173 0.020 2 172 16 16 PRO HB3 H 1.897 0.020 2 173 16 16 PRO HD2 H 3.730 0.020 2 174 16 16 PRO HD3 H 3.589 0.020 2 175 16 16 PRO HG2 H 1.957 0.020 2 176 16 16 PRO HG3 H 1.957 0.020 2 177 16 16 PRO CA C 63.325 0.200 1 178 16 16 PRO CB C 31.649 0.200 1 179 16 16 PRO CD C 50.468 0.200 1 180 16 16 PRO CG C 27.116 0.200 1 181 17 17 PHE H H 7.458 0.020 1 182 17 17 PHE HA H 4.392 0.020 1 183 17 17 PHE HB2 H 3.115 0.020 2 184 17 17 PHE HB3 H 3.018 0.020 2 185 17 17 PHE HD1 H 7.238 0.020 3 186 17 17 PHE HD2 H 7.238 0.020 3 187 17 17 PHE HE1 H 7.346 0.020 3 188 17 17 PHE HE2 H 7.346 0.020 3 189 17 17 PHE HZ H 7.291 0.020 1 190 17 17 PHE CB C 40.137 0.200 1 191 17 17 PHE CD1 C 132.024 0.200 3 192 17 17 PHE CD2 C 132.024 0.200 3 193 17 17 PHE CE1 C 131.229 0.200 3 194 17 17 PHE CE2 C 131.229 0.200 3 195 17 17 PHE CZ C 129.637 0.200 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D DQF-COSY' stop_ _Sample_conditions_label $35C _Spectrometer_frequency_1H 500 _Mol_system_component_name 'Apelin 17' _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 ARG H 3 ARG HA 7.80 . . 1 2 3JHNHA 4 ARG H 4 ARG HA 7.16 . . 1 3 3JHNHA 5 GLN H 5 GLN HA 7.13 . . 1 4 3JHNHA 6 ARG H 6 ARG HA 6.59 . . 1 5 3JHNHA 8 ARG H 8 ARG HA 6.98 . . 1 6 3JHNHA 9 LEU H 9 LEU HA 7.33 . . 1 7 3JHNHA 10 SER H 10 SER HA 7.00 . . 1 8 3JHNHA 12 LYS H 12 LYS HA 6.68 . . 1 9 3JHNHA 13 GLY H 13 GLY HA 2.68 . . 1 10 3JHNHA 15 MET H 15 MET HA 7.35 . . 1 11 3JHNHA 17 PHE H 17 PHE HA 3.02 . . 1 stop_ save_