data_4916 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RECEPTOR-BOUND CONFORMATION OF PACAP21 ; _BMRB_accession_number 4916 _BMRB_flat_file_name bmr4916.str _Entry_type original _Submission_date 2000-12-11 _Accession_date 2000-12-12 _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 Inooka H. . . 2 Ohtaki T. . . 3 Kitahara O. . . 4 Ikegami T. . . 5 Endo S. . . 6 Kitada C. . . 7 Ogi K. . . 8 Onda H. . . 9 Fujino M. . . 10 Shirakawa M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformation of a Peptide Ligand bound to its G-protein Coupled Receptor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21109798 _PubMed_ID 11175907 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Inooka H. . . 2 Ohtaki T. . . 3 Kitahara O. . . 4 Ikegami T. . . 5 Endo S. . . 6 Kitada C. . . 7 Ogi K. . . 8 Onda H. . . 9 Fujino M. . . 10 Shirakawa M. . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 8 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 161 _Page_last 165 _Year 2001 _Details 'Receptor-bound conformation of a peptide hormone using TRNOE method' loop_ _Keyword 'BETA COIL' 'CONSECUTIVE BETA TURNS' "TYPE-II' BETA TURN" 'TYPE-I BETA TURN' HELIX TRNOE GPCR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full . _Citation_title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Citation_status published _Citation_type book _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brunger Axel T. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher 'Yale University Press' _Book_publisher_city 'New Haven' _Book_ISBN 0300054025 _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year 1992 _Details . loop_ _Keyword 'structure calculation' 'structure analysis' software stop_ save_ save_ref_2 _Saveframe_category citation _Citation_full ; Boelens, R., Koning, T.M.G., Van der Marel, G.A., Van Boom, J.H. & Kaptein, R. Iterative procedure for structure determination from Proton-proton NOEs using a full relaxation matrix approach. Application to a DNA octamer. J.Magn.Reson. 82, 290-308(1989)" ; _Citation_title . _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_PACAP21 _Saveframe_category molecular_system _Mol_system_name 'PITUITARY ADENYLATE CYCLASE ACTIVATING POLYPEPTIDE WITH N-TERMINAL 21 RESIDUES WITH AN AMIDATED C-TERMINUS' _Abbreviation_common PACAP21 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Peptide hormone for a G-protein coupled receptor (GPCR)' $PACAP21 'G-protein coupled receptor (GPCR)' $GPCR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'Adenylate cyclase activating (cAMP)' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PACAP21 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human peptide hormone' _Name_variant 'N-terminal 21 residues with an amidated C-terminanus' _Abbreviation_common PACAP21 _Molecular_mass 2516.7 _Mol_thiol_state 'not present' _Details 'N-terminal 21-amino-acid residues of PACAP27 with the amindated C-terminus' ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; HSDGIFTDSYSRYRKQMAVK KX ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 SER 3 ASP 4 GLY 5 ILE 6 PHE 7 THR 8 ASP 9 SER 10 TYR 11 SER 12 ARG 13 TYR 14 ARG 15 LYS 16 GLN 17 MET 18 ALA 19 VAL 20 LYS 21 LYS 22 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 11058 PACAP21 90.91 21 100.00 100.00 1.23e-04 BMRB 11059 PACAP27 95.45 27 100.00 100.00 2.20e-05 BMRB 15166 PACAP_(6-38) 72.73 33 100.00 100.00 3.15e-01 PDB 1GEA "Receptor-Bound Conformation Of Pacap21" 90.91 21 100.00 100.00 1.23e-04 PDB 2D2P "The Solution Structure Of Micelle-Bound Peptide" 95.45 39 100.00 100.00 2.32e-05 PDB 2JOD "Pac1-Rshort N-Terminal Ec Domain Pacap(6-38) Complex" 72.73 33 100.00 100.00 3.15e-01 DBJ BAA28355 "PACAP ligand precursor [Mus musculus]" 95.45 175 100.00 100.00 4.26e-05 DBJ BAC21153 "pituitary adenylate cyclase activating polypeptide, partial [Trachurus japonicus]" 95.45 38 100.00 100.00 2.48e-05 DBJ BAC21154 "pituitary adenylate cyclase activating polypeptide [Acipenser schrenckii]" 95.45 38 100.00 100.00 2.45e-05 DBJ BAC21155 "pituitary adenylate cyclase activating polypeptide [Dugesia japonica]" 95.45 38 100.00 100.00 2.75e-05 DBJ BAC21156 "pituitary adenylate cyclase activating polypeptide [Hydra vulgaris]" 95.45 38 100.00 100.00 2.75e-05 EMBL CAA42962 "PACAP precursor [Homo sapiens]" 95.45 176 100.00 100.00 1.34e-04 EMBL CAA51705 "unnamed protein product [Oncorhynchus nerka]" 95.45 173 100.00 100.00 4.37e-05 EMBL CAA55684 "pituitary adenylate cyclase activating polypeptide [Clarias macrocephalus]" 95.45 195 100.00 100.00 1.14e-03 EMBL CAA56564 "pituitary adenylate cyclase activating polypeptide [Rattus rattus]" 95.45 175 100.00 100.00 4.13e-05 EMBL CAG10213 "unnamed protein product, partial [Tetraodon nigroviridis]" 95.45 173 100.00 100.00 5.56e-05 GB AAA31575 "pituitary adenylate cyclase activating polypeptide precursor [Ovis sp.]" 95.45 176 100.00 100.00 4.10e-05 GB AAA41791 "pituitary adenylate cyclase activating polypeptide precursor protein [Rattus norvegicus]" 95.45 175 100.00 100.00 4.05e-05 GB AAB20402 "pituitary adenylate cyclase-activating polypeptide, PACAP [Rana ridibunda=frogs, Peptide, 38 aa]" 95.45 38 100.00 100.00 2.32e-05 GB AAB21469 "pituitary adenylate cyclase activating polypeptide [Ovis aries]" 95.45 176 100.00 100.00 4.10e-05 GB AAB21470 "pituitary adenylate cyclase activating polypeptide [Homo sapiens]" 95.45 176 100.00 100.00 1.34e-04 PRF 2107317A "PACAP/somatoliberin-like peptide" 95.45 195 100.00 100.00 1.14e-03 REF NP_001001544 "pituitary adenylate cyclase-activating polypeptide precursor [Sus scrofa]" 95.45 176 100.00 100.00 4.56e-05 REF NP_001009776 "pituitary adenylate cyclase-activating polypeptide precursor [Ovis aries]" 95.45 176 100.00 100.00 4.10e-05 REF NP_001040020 "pituitary adenylate cyclase-activating polypeptide precursor [Bos taurus]" 95.45 176 100.00 100.00 4.61e-05 REF NP_001081947 "adenylate cyclase activating polypeptide 1 (pituitary) precursor [Xenopus laevis]" 95.45 171 100.00 100.00 8.39e-04 REF NP_001093203 "pituitary adenylate cyclase-activating polypeptide preproprotein [Homo sapiens]" 95.45 176 100.00 100.00 1.59e-04 SP O70176 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 95.45 175 100.00 100.00 4.26e-05 SP P0DJ95 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 95.45 56 100.00 100.00 2.19e-05 SP P13589 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 95.45 175 100.00 100.00 4.05e-05 SP P16613 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 95.45 176 100.00 100.00 4.10e-05 SP P18509 "RecName: Full=Pituitary adenylate cyclase-activating polypeptide; Short=PACAP; Contains: RecName: Full=PACAP-related peptide; A" 95.45 176 100.00 100.00 1.59e-04 TPG DAA15829 "TPA: pituitary adenylate cyclase-activating polypeptide [Bos taurus]" 95.45 176 100.00 100.00 4.61e-05 stop_ save_ save_GPCR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'G-protein coupled receptor (GPCR)' _Abbreviation_common GPCR _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count . _Mol_residue_sequence . _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 11:58:19 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PACAP21 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 _Details $PACAP21 'chemical synthesis' . . . . . 'The bound receptor molecule is prepared with the expression system of Sf9 insect cells.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PACAP21 1.7 mM . $GPCR . mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type b_micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PACAP21 . mM . $GPCR . mM . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Task 'Simulated annealing' stop_ _Details . _Citation_label $ref_1 save_ save_IRMA _Saveframe_category software _Name IRMA _Version 30-Jul-90 loop_ _Task 'iterative matrix relaxation' stop_ _Details . _Citation_label $ref_2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name NMR_applied_experiment _BMRB_pulse_sequence_accession_number . _Details ; TRNOESY TRNOE experiments were used to extract the receptor binding conformation of PACAP21 ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.05 n/a temperature 298 0.1 K 'ionic strength' 0.41 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_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 0.0 internal direct . . . 1.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Prochiral metylene proteons, HG2, HG3, HD2, HD3, HE2 and HE3 were not stereospecifically assigned. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 'Peptide hormone for a G-protein coupled receptor (GPCR)' _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 HIS HA H 4.225 . 1 2 . 1 HIS HB2 H 3.240 . 1 3 . 1 HIS HB3 H 3.240 . 1 4 . 1 HIS HE1 H 8.130 . 1 5 . 1 HIS HD2 H 7.174 . 1 6 . 2 SER HA H 4.524 . 1 7 . 2 SER HB2 H 3.858 . 1 8 . 2 SER HB3 H 3.858 . 1 9 . 3 ASP H H 8.702 . 1 10 . 3 ASP HA H 4.647 . 1 11 . 3 ASP HB2 H 2.663 . 1 12 . 3 ASP HB3 H 2.719 . 1 13 . 4 GLY H H 8.344 . 1 14 . 4 GLY HA2 H 3.889 . 1 15 . 4 GLY HA3 H 3.889 . 1 16 . 5 ILE H H 7.862 . 1 17 . 5 ILE HA H 4.074 . 1 18 . 5 ILE HB H 1.734 . 1 19 . 5 ILE HG12 H 1.019 . 2 20 . 5 ILE HG13 H 1.220 . 2 21 . 5 ILE HG2 H 0.729 . 1 22 . 5 ILE HD1 H 0.760 . 1 23 . 6 PHE H H 8.388 . 1 24 . 6 PHE HA H 4.747 . 1 25 . 6 PHE HB2 H 2.990 . 1 26 . 6 PHE HB3 H 3.180 . 1 27 . 6 PHE HD1 H 7.226 . 1 28 . 6 PHE HD2 H 7.226 . 1 29 . 6 PHE HE1 H 7.311 . 1 30 . 6 PHE HE2 H 7.311 . 1 31 . 6 PHE HZ H 7.273 . 1 32 . 7 THR H H 8.062 . 1 33 . 7 THR HA H 4.302 . 1 34 . 7 THR HB H 4.220 . 1 35 . 7 THR HG2 H 1.162 . 1 36 . 8 ASP H H 8.336 . 1 37 . 8 ASP HA H 4.604 . 1 38 . 8 ASP HB2 H 2.724 . 1 39 . 8 ASP HB3 H 2.724 . 1 40 . 9 SER H H 8.326 . 1 41 . 9 SER HA H 4.265 . 1 42 . 9 SER HB2 H 3.816 . 1 43 . 9 SER HB3 H 3.797 . 1 44 . 10 TYR H H 8.213 . 1 45 . 10 TYR HA H 4.494 . 1 46 . 10 TYR HB2 H 3.045 . 1 47 . 10 TYR HB3 H 3.102 . 1 48 . 10 TYR HD1 H 7.110 . 1 49 . 10 TYR HD2 H 7.110 . 1 50 . 10 TYR HE1 H 6.800 . 1 51 . 10 TYR HE2 H 6.800 . 1 52 . 11 SER H H 8.145 . 1 53 . 11 SER HA H 4.239 . 1 54 . 11 SER HB2 H 3.910 . 1 55 . 11 SER HB3 H 3.832 . 1 56 . 12 ARG H H 8.095 . 1 57 . 12 ARG HA H 4.085 . 1 58 . 12 ARG HB2 H 1.665 . 1 59 . 12 ARG HB3 H 1.665 . 1 60 . 12 ARG HG2 H 1.386 . 1 61 . 12 ARG HG3 H 1.386 . 1 62 . 12 ARG HD2 H 3.081 . 1 63 . 12 ARG HD3 H 3.081 . 1 64 . 13 TYR H H 7.949 . 1 65 . 13 TYR HA H 4.503 . 1 66 . 13 TYR HB2 H 2.924 . 1 67 . 13 TYR HB3 H 3.093 . 1 68 . 13 TYR HD1 H 7.083 . 1 69 . 13 TYR HD2 H 7.083 . 1 70 . 13 TYR HE1 H 6.815 . 1 71 . 13 TYR HE2 H 6.815 . 1 72 . 14 ARG H H 7.958 . 1 73 . 14 ARG HA H 4.130 . 1 74 . 14 ARG HB2 H 1.782 . 1 75 . 14 ARG HB3 H 1.712 . 1 76 . 14 ARG HG2 H 1.520 . 2 77 . 14 ARG HG3 H 1.572 . 2 78 . 14 ARG HD2 H 3.122 . 1 79 . 14 ARG HD3 H 3.122 . 1 80 . 15 LYS H H 8.142 . 1 81 . 15 LYS HA H 4.188 . 1 82 . 15 LYS HB2 H 1.825 . 1 83 . 15 LYS HB3 H 1.773 . 1 84 . 15 LYS HG2 H 1.469 . 2 85 . 15 LYS HG3 H 1.391 . 2 86 . 15 LYS HD2 H 1.678 . 1 87 . 15 LYS HD3 H 1.678 . 1 88 . 15 LYS HE2 H 2.982 . 1 89 . 15 LYS HE3 H 2.982 . 1 90 . 16 GLN H H 8.278 . 1 91 . 16 GLN HA H 4.257 . 1 92 . 16 GLN HB2 H 2.072 . 1 93 . 16 GLN HB3 H 2.016 . 1 94 . 16 GLN HG2 H 2.372 . 1 95 . 16 GLN HG3 H 2.372 . 1 96 . 16 GLN HE21 H 7.512 . 1 97 . 16 GLN HE22 H 6.869 . 1 98 . 17 MET H H 8.252 . 1 99 . 17 MET HA H 4.408 . 1 100 . 17 MET HB2 H 1.960 . 1 101 . 17 MET HB3 H 2.040 . 1 102 . 17 MET HG2 H 2.536 . 2 103 . 17 MET HG3 H 2.460 . 2 104 . 17 MET HE H 2.059 . 1 105 . 18 ALA H H 8.173 . 1 106 . 18 ALA HA H 4.319 . 1 107 . 18 ALA HB H 1.383 . 1 108 . 19 VAL H H 8.030 . 1 109 . 19 VAL HA H 4.045 . 1 110 . 19 VAL HB H 2.048 . 1 111 . 19 VAL HG1 H 0.924 . 2 112 . 19 VAL HG2 H 0.951 . 2 113 . 20 LYS H H 8.341 . 1 114 . 20 LYS HA H 4.309 . 1 115 . 20 LYS HB2 H 1.756 . 1 116 . 20 LYS HB3 H 1.815 . 1 117 . 20 LYS HG2 H 1.452 . 2 118 . 20 LYS HG3 H 1.386 . 2 119 . 20 LYS HD2 H 1.674 . 1 120 . 20 LYS HD3 H 1.674 . 1 121 . 20 LYS HE2 H 2.990 . 1 122 . 20 LYS HE3 H 2.990 . 1 123 . 21 LYS H H 8.359 . 1 124 . 21 LYS HA H 4.261 . 1 125 . 21 LYS HB2 H 1.820 . 1 126 . 21 LYS HB3 H 1.760 . 1 127 . 21 LYS HG2 H 1.464 . 1 128 . 21 LYS HG3 H 1.412 . 1 129 . 21 LYS HD2 H 1.680 . 1 130 . 21 LYS HD3 H 1.680 . 1 131 . 21 LYS HE2 H 2.990 . 1 132 . 21 LYS HE3 H 2.990 . 1 133 . 22 NH2 HN1 H 7.630 . 2 134 . 22 NH2 HN2 H 7.124 . 2 stop_ save_