data_20030 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 13C, 1H chemical shifts and structure of apelin 17(human form, major conformation) at 5C ; _BMRB_accession_number 20030 _BMRB_flat_file_name bmr20030.str _Entry_type original _Submission_date 2008-07-03 _Accession_date 2008-07-03 _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" 137 "13C chemical shifts" 61 "coupling constants" 13 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 20029 'Apelin 17 (at 35 C)' 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 20029 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 major conformer 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_5C _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 278 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 $5C _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 3.976 0.020 1 2 1 1 LYS HB2 H 1.868 0.020 2 3 1 1 LYS HB3 H 1.693 0.020 2 4 1 1 LYS HD2 H 1.641 0.020 2 5 1 1 LYS HD3 H 1.641 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 CA C 55.743 0.200 1 9 1 1 LYS CB C 33.542 0.200 1 10 1 1 LYS CG C 24.315 0.200 1 11 2 2 PHE H H 8.878 0.020 1 12 2 2 PHE HA H 4.624 0.020 1 13 2 2 PHE HB2 H 3.094 0.020 2 14 2 2 PHE HB3 H 3.038 0.020 2 15 2 2 PHE HD1 H 7.248 0.020 3 16 2 2 PHE HD2 H 7.248 0.020 3 17 2 2 PHE HZ H 7.339 0.002 1 18 2 2 PHE CA C 58.310 0.200 1 19 2 2 PHE CB C 40.038 0.200 1 20 3 3 ARG H H 8.394 0.020 1 21 3 3 ARG HA H 4.270 0.020 1 22 3 3 ARG HB2 H 1.721 0.020 2 23 3 3 ARG HB3 H 1.656 0.020 2 24 3 3 ARG HD2 H 3.158 0.020 2 25 3 3 ARG HD3 H 3.158 0.020 2 26 3 3 ARG HE H 7.229 0.020 1 27 3 3 ARG HG2 H 1.575 0.020 2 28 3 3 ARG HG3 H 1.520 0.020 2 29 3 3 ARG HH11 H 6.989 0.020 5 30 3 3 ARG HH12 H 6.989 0.020 5 31 3 3 ARG HH21 H 6.515 0.020 5 32 3 3 ARG HH22 H 6.515 0.020 5 33 3 3 ARG CA C 55.813 0.200 1 34 3 3 ARG CB C 31.480 0.200 1 35 3 3 ARG CD C 43.598 0.200 1 36 3 3 ARG CG C 27.240 0.200 1 37 4 4 ARG H H 8.486 0.020 1 38 4 4 ARG HA H 4.189 0.020 1 39 4 4 ARG HB2 H 1.808 0.020 2 40 4 4 ARG HB3 H 1.759 0.020 2 41 4 4 ARG HD2 H 3.242 0.020 2 42 4 4 ARG HD3 H 3.212 0.020 2 43 4 4 ARG HG2 H 1.680 0.020 2 44 4 4 ARG HG3 H 1.653 0.001 2 45 3 4 ARG HH11 H 6.989 0.020 5 46 3 4 ARG HH12 H 6.989 0.020 5 47 3 4 ARG HH21 H 6.515 0.020 5 48 3 4 ARG HH22 H 6.515 0.020 5 49 4 4 ARG CA C 56.423 0.200 1 50 4 4 ARG CB C 30.986 0.200 1 51 4 4 ARG CD C 43.591 0.200 1 52 5 5 GLN H H 8.690 0.020 1 53 5 5 GLN HA H 4.320 0.020 1 54 5 5 GLN HB2 H 2.055 0.020 2 55 5 5 GLN HB3 H 1.954 0.020 2 56 5 5 GLN HE21 H 7.688 0.020 2 57 5 5 GLN HE22 H 6.989 0.020 2 58 5 5 GLN HG2 H 2.367 0.020 2 59 5 5 GLN HG3 H 2.367 0.020 2 60 5 5 GLN CA C 55.742 0.200 1 61 5 5 GLN CB C 30.052 0.200 1 62 5 5 GLN CG C 33.953 0.200 1 63 6 6 ARG H H 8.672 0.020 1 64 6 6 ARG HA H 4.574 0.020 1 65 6 6 ARG HB2 H 1.857 0.020 2 66 6 6 ARG HB3 H 1.730 0.020 2 67 6 6 ARG HD2 H 3.203 0.020 2 68 6 6 ARG HD3 H 3.203 0.020 2 69 6 6 ARG HG2 H 1.690 0.020 2 70 6 6 ARG HG3 H 1.690 0.002 2 71 3 6 ARG HH11 H 6.989 0.020 5 72 3 6 ARG HH12 H 6.989 0.020 5 73 3 6 ARG HH21 H 6.515 0.020 5 74 3 6 ARG HH22 H 6.515 0.001 5 75 6 6 ARG CA C 54.393 0.200 1 76 6 6 ARG CB C 30.220 0.200 1 77 6 6 ARG CD C 43.590 0.200 1 78 6 6 ARG CG C 27.096 0.200 1 79 7 7 PRO HA H 4.413 0.020 1 80 7 7 PRO HB2 H 2.307 0.020 2 81 7 7 PRO HB3 H 1.865 0.020 2 82 7 7 PRO HD2 H 3.834 0.020 2 83 7 7 PRO HD3 H 3.638 0.020 2 84 7 7 PRO HG2 H 2.027 0.020 2 85 7 7 PRO HG3 H 2.027 0.020 2 86 7 7 PRO CA C 63.275 0.200 1 87 7 7 PRO CB C 32.454 0.200 1 88 7 7 PRO CD C 50.894 0.200 1 89 7 7 PRO CG C 27.509 0.200 1 90 8 8 ARG H H 8.651 0.020 1 91 8 8 ARG HA H 4.289 0.020 1 92 8 8 ARG HB2 H 1.824 0.020 2 93 8 8 ARG HB3 H 1.762 0.020 2 94 8 8 ARG HD2 H 3.201 0.020 2 95 8 8 ARG HD3 H 3.201 0.020 2 96 8 8 ARG HG2 H 1.679 0.020 2 97 8 8 ARG HG3 H 1.624 0.002 2 98 3 8 ARG HH11 H 6.989 0.020 5 99 3 8 ARG HH12 H 6.989 0.020 5 100 3 8 ARG HH21 H 6.515 0.020 5 101 3 8 ARG HH22 H 6.515 0.020 5 102 8 8 ARG CA C 56.248 0.200 1 103 8 8 ARG CB C 30.986 0.200 1 104 8 8 ARG CD C 43.578 0.200 1 105 8 8 ARG CG C 27.378 0.200 1 106 9 9 LEU H H 8.509 0.020 1 107 9 9 LEU HA H 4.392 0.020 1 108 9 9 LEU HB2 H 1.636 0.020 2 109 9 9 LEU HB3 H 1.545 0.020 2 110 9 9 LEU HD1 H 0.931 0.020 2 111 9 9 LEU HD2 H 0.871 0.020 2 112 9 9 LEU HG H 1.612 0.020 1 113 9 9 LEU CA C 55.176 0.200 1 114 9 9 LEU CB C 42.596 0.200 1 115 9 9 LEU CD1 C 25.171 0.200 2 116 9 9 LEU CD2 C 23.560 0.200 2 117 9 9 LEU CG C 27.310 0.200 1 118 10 10 SER H H 8.464 0.020 1 119 10 10 SER HA H 4.411 0.020 1 120 10 10 SER HB2 H 3.844 0.020 2 121 10 10 SER HB3 H 3.813 0.020 2 122 10 10 SER CA C 58.341 0.200 1 123 10 10 SER CB C 64.108 0.200 1 124 11 11 HIS H H 8.654 0.020 1 125 11 11 HIS HA H 4.683 0.020 1 126 11 11 HIS HB2 H 3.257 0.020 2 127 11 11 HIS HB3 H 3.165 0.020 2 128 11 11 HIS HD2 H 7.268 0.020 1 129 11 11 HIS HE1 H 8.545 0.020 1 130 11 11 HIS CA C 55.672 0.200 1 131 11 11 HIS CB C 29.504 0.200 1 132 11 11 HIS CD2 C 120.478 0.200 1 133 11 11 HIS CE1 C 136.722 0.200 1 134 12 12 LYS H H 8.527 0.020 1 135 12 12 LYS HA H 4.373 0.020 1 136 12 12 LYS HB2 H 1.832 0.020 2 137 12 12 LYS HB3 H 1.710 0.020 2 138 12 12 LYS HD2 H 1.668 0.020 2 139 12 12 LYS HD3 H 1.668 0.020 2 140 12 12 LYS HE2 H 2.983 0.020 2 141 12 12 LYS HE3 H 2.983 0.020 2 142 12 12 LYS HG2 H 1.426 0.020 2 143 12 12 LYS HG3 H 1.426 0.020 2 144 12 12 LYS HZ H 7.596 0.020 1 145 12 12 LYS CA C 56.501 0.200 1 146 12 12 LYS CB C 33.480 0.200 1 147 12 12 LYS CD C 29.357 0.200 1 148 12 12 LYS CE C 42.168 0.200 1 149 12 12 LYS CG C 24.763 0.200 1 150 13 13 GLY H H 8.453 0.020 1 151 13 13 GLY HA2 H 4.116 0.020 2 152 13 13 GLY HA3 H 4.116 0.020 2 153 13 13 GLY CA C 44.646 0.200 1 154 14 14 PRO HA H 4.448 0.020 1 155 14 14 PRO HB2 H 2.269 0.020 2 156 14 14 PRO HB3 H 1.927 0.020 2 157 14 14 PRO HD2 H 3.632 0.020 2 158 14 14 PRO HD3 H 3.632 0.020 2 159 14 14 PRO HG2 H 2.018 0.020 2 160 14 14 PRO HG3 H 2.018 0.020 2 161 14 14 PRO CA C 63.280 0.200 1 162 14 14 PRO CB C 32.460 0.200 1 163 14 14 PRO CD C 50.243 0.200 1 164 14 14 PRO CG C 27.489 0.200 1 165 15 15 MET H H 8.583 0.020 1 166 15 15 MET HA H 4.768 0.020 1 167 15 15 MET HB2 H 2.007 0.020 2 168 15 15 MET HB3 H 1.925 0.020 2 169 15 15 MET HE H 2.078 0.020 1 170 15 15 MET HG2 H 2.638 0.020 2 171 15 15 MET HG3 H 2.544 0.020 2 172 15 15 MET CA C 53.280 0.200 1 173 15 15 MET CB C 32.461 0.200 1 174 15 15 MET CE C 17.190 0.200 1 175 15 15 MET CG C 32.365 0.200 1 176 16 16 PRO HA H 4.382 0.020 1 177 16 16 PRO HB2 H 2.214 0.020 2 178 16 16 PRO HB3 H 1.909 0.020 2 179 16 16 PRO HD2 H 3.769 0.020 2 180 16 16 PRO HD3 H 3.627 0.020 2 181 16 16 PRO HG2 H 1.970 0.020 2 182 16 16 PRO HG3 H 1.970 0.020 2 183 16 16 PRO CA C 63.570 0.200 1 184 16 16 PRO CB C 32.117 0.200 1 185 16 16 PRO CD C 50.808 0.200 1 186 16 16 PRO CG C 27.475 0.200 1 187 17 17 PHE H H 7.718 0.020 1 188 17 17 PHE HA H 4.393 0.020 1 189 17 17 PHE HB2 H 3.097 0.020 2 190 17 17 PHE HB3 H 3.025 0.020 2 191 17 17 PHE HD1 H 7.250 0.020 3 192 17 17 PHE HD2 H 7.250 0.020 3 193 17 17 PHE HZ H 7.340 0.002 1 194 17 17 PHE CA C 59.135 0.200 1 195 17 17 PHE CB C 40.182 0.200 1 196 17 17 PHE CD1 C 132.140 0.200 3 197 17 17 PHE CD2 C 132.140 0.200 3 198 17 17 PHE CZ C 131.605 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 $5C _Spectrometer_frequency_1H 800 _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 2 PHE H 2 PHE HA 7.15 . . 0.5 2 3JHNHA 3 ARG H 3 ARG HA 5.95 . . 0.5 3 3JHNHA 4 ARG H 4 ARG HA 7.11 . . 0.5 4 3JHNHA 5 GLN H 5 GLN HA 6.49 . . 0.5 5 3JHNHA 6 ARG H 6 ARG HA 6.37 . . 0.5 6 3JHNHA 8 ARG H 8 ARG HA 6.77 . . 0.5 7 3JHNHA 9 LEU H 9 LEU HA 6.53 . . 0.5 8 3JHNHA 10 SER H 10 SER HA 6.25 . . 0.5 9 3JHNHA 11 HIS H 11 HIS HA 6.55 . . 0.5 10 3JHNHA 12 LYS H 12 LYS HA 6.42 . . 0.5 11 3JHNHA 13 GLY H 13 GLY HA 6.90 . . 0.5 12 3JHNHA 15 MET H 15 MET HA 6.47 . . 0.5 13 3JHNHA 17 PHE H 17 PHE HA 6.26 . . 0.5 stop_ save_