data_19283 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the RXFP2 LDLa module ; _BMRB_accession_number 19283 _BMRB_flat_file_name bmr19283.str _Entry_type original _Submission_date 2013-06-03 _Accession_date 2013-06-03 _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 Petrie Emma J. . 2 Gooley Paul R. . 3 Bathgate Ross A.D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 234 "13C chemical shifts" 107 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-02 original author . stop_ _Original_release_date 2014-06-02 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the RXFP2 LDLa module' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petrie Emma J. . 2 Gooley Paul R. . 3 Bathgate Ross A.D. . stop_ _Journal_abbreviation 'To be Published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RXFP2_LDLa _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RXFP2_LDLa $RXFP2_LDLa 'CALCIUM ION' $entity_CA 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_RXFP2_LDLa _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RXFP2_LDLa _Molecular_mass 4646.191 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; GSMITPSCQKGYFPCGNLTK CLPRAFHCDGKDDCGNGADE ENCG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 MET 4 4 ILE 5 5 THR 6 6 PRO 7 7 SER 8 8 CYS 9 9 GLN 10 10 LYS 11 11 GLY 12 12 TYR 13 13 PHE 14 14 PRO 15 15 CYS 16 16 GLY 17 17 ASN 18 18 LEU 19 19 THR 20 20 LYS 21 21 CYS 22 22 LEU 23 23 PRO 24 24 ARG 25 25 ALA 26 26 PHE 27 27 HIS 28 28 CYS 29 29 ASP 30 30 GLY 31 31 LYS 32 32 ASP 33 33 ASP 34 34 CYS 35 35 GLY 36 36 ASN 37 37 GLY 38 38 ALA 39 39 ASP 40 40 GLU 41 41 GLU 42 42 ASN 43 43 CYS 44 44 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M96 "Solution Nmr Structure Of The Rxfp2 Ldla Module" 100.00 44 100.00 100.00 6.35e-23 DBJ BAI45372 "relaxin/insulin-like family peptide receptor 2 [synthetic construct]" 100.00 754 100.00 100.00 1.78e-26 GB AAI46280 "Relaxin/insulin-like family peptide receptor 2, partial [synthetic construct]" 100.00 754 100.00 100.00 1.78e-26 GB AAI48730 "Relaxin/insulin-like family peptide receptor 2 [synthetic construct]" 100.00 754 100.00 100.00 1.78e-26 GB AAL69324 "LGR8 [Homo sapiens]" 100.00 754 100.00 100.00 1.78e-26 GB AAL73946 "G protein-coupled receptor affecting testicular descent [Homo sapiens]" 100.00 754 100.00 100.00 1.78e-26 GB AAX85199 "LGR8.1 [Homo sapiens]" 100.00 730 100.00 100.00 1.68e-26 REF NP_001159530 "relaxin receptor 2 isoform 2 [Homo sapiens]" 100.00 730 100.00 100.00 1.68e-26 REF NP_570718 "relaxin receptor 2 isoform 1 [Homo sapiens]" 100.00 754 100.00 100.00 1.78e-26 REF XP_002824193 "PREDICTED: relaxin receptor 2 isoform X2 [Pongo abelii]" 100.00 713 100.00 100.00 1.60e-26 REF XP_002824194 "PREDICTED: relaxin receptor 2 isoform X1 [Pongo abelii]" 100.00 737 100.00 100.00 1.71e-26 REF XP_003826911 "PREDICTED: relaxin receptor 2 isoform X1 [Pan paniscus]" 100.00 728 97.73 100.00 4.73e-26 SP Q8WXD0 "RecName: Full=Relaxin receptor 2; AltName: Full=G-protein coupled receptor 106; AltName: Full=G-protein coupled receptor affect" 100.00 754 100.00 100.00 1.78e-26 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RXFP2_LDLa 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 $RXFP2_LDLa 'recombinant technology' . . . . pGEV2_LDL8 $entity_CA 'obtained from a vendor' . . . . . 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 $RXFP2_LDLa 2.0 mM '[U-99% 15N]' imidazole 50 mM 'natural abundance' $entity_CA 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RXFP2_LDLa 2.5 mM '[U-99% 13C; U-99% 15N]' imidazole 50 mM 'natural abundance' $entity_CA 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RXFP2_LDLa 0.5 mM 'natural abundance' imidazole 50 mM [U-2H] $entity_CA 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ccpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . 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 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 'ionic strength' 0 . M pH 5.5 . pH pressure 1 . atm temperature 293 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 '3D CBCA(CO)NH' '3D C(CO)NH' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RXFP2_LDLa _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 HA2 H 3.971 0.020 2 2 1 1 GLY HA3 H 3.971 0.020 2 3 1 1 GLY CA C 45.376 0.400 1 4 2 2 SER HA H 4.450 0.020 1 5 2 2 SER HB2 H 3.812 0.020 2 6 2 2 SER HB3 H 4.448 0.020 2 7 2 2 SER CA C 58.088 0.400 1 8 2 2 SER CB C 64.021 0.400 1 9 3 3 MET H H 8.398 0.020 1 10 3 3 MET HA H 4.500 0.020 1 11 3 3 MET HB2 H 2.075 0.020 2 12 3 3 MET HB3 H 1.996 0.020 2 13 3 3 MET HG2 H 2.531 0.020 2 14 3 3 MET HG3 H 2.531 0.020 2 15 3 3 MET CA C 55.524 0.400 1 16 3 3 MET N N 122.320 0.400 1 17 4 4 ILE H H 8.162 0.020 1 18 4 4 ILE HA H 4.205 0.020 1 19 4 4 ILE HB H 1.814 0.020 1 20 4 4 ILE HG12 H 1.437 0.020 2 21 4 4 ILE HG13 H 1.156 0.020 2 22 4 4 ILE HG2 H 0.840 0.020 1 23 4 4 ILE HD1 H 0.812 0.020 1 24 4 4 ILE CA C 60.941 0.400 1 25 4 4 ILE CB C 38.817 0.400 1 26 4 4 ILE CG1 C 27.283 0.400 1 27 4 4 ILE CG2 C 17.562 0.400 1 28 4 4 ILE N N 122.503 0.400 1 29 5 5 THR H H 8.278 0.020 1 30 5 5 THR HA H 4.582 0.020 1 31 5 5 THR HB H 4.081 0.020 1 32 5 5 THR HG2 H 1.214 0.020 1 33 5 5 THR CA C 59.724 0.400 1 34 5 5 THR CB C 69.776 0.400 1 35 5 5 THR CG2 C 22.887 0.400 1 36 5 5 THR N N 121.702 0.400 1 37 6 6 PRO HA H 4.415 0.020 1 38 6 6 PRO HB2 H 1.890 0.020 2 39 6 6 PRO HB3 H 2.246 0.020 2 40 6 6 PRO HG2 H 2.001 0.020 2 41 6 6 PRO HG3 H 1.929 0.020 2 42 6 6 PRO HD2 H 3.847 0.020 2 43 6 6 PRO HD3 H 3.704 0.020 2 44 6 6 PRO CA C 63.232 0.400 1 45 6 6 PRO CB C 32.443 0.400 1 46 6 6 PRO CG C 27.460 0.400 1 47 6 6 PRO CD C 51.317 0.400 1 48 7 7 SER H H 8.337 0.020 1 49 7 7 SER HA H 4.467 0.020 1 50 7 7 SER HB2 H 3.799 0.020 2 51 7 7 SER HB3 H 3.799 0.020 2 52 7 7 SER CA C 58.535 0.400 1 53 7 7 SER N N 116.292 0.400 1 54 8 8 CYS H H 8.381 0.020 1 55 8 8 CYS HA H 4.791 0.020 1 56 8 8 CYS HB2 H 2.982 0.020 2 57 8 8 CYS HB3 H 2.565 0.020 2 58 8 8 CYS CA C 52.736 0.400 1 59 8 8 CYS CB C 40.977 0.400 1 60 8 8 CYS N N 119.603 0.400 1 61 9 9 GLN H H 8.849 0.020 1 62 9 9 GLN HA H 4.189 0.020 1 63 9 9 GLN HB2 H 1.912 0.020 2 64 9 9 GLN HB3 H 1.736 0.020 2 65 9 9 GLN HG2 H 2.012 0.020 2 66 9 9 GLN HG3 H 2.121 0.020 2 67 9 9 GLN HE21 H 6.862 0.020 2 68 9 9 GLN HE22 H 7.519 0.020 2 69 9 9 GLN CA C 55.411 0.400 1 70 9 9 GLN CB C 29.646 0.400 1 71 9 9 GLN CG C 33.726 0.400 1 72 9 9 GLN N N 121.666 0.400 1 73 9 9 GLN NE2 N 112.349 0.400 1 74 10 10 LYS H H 8.404 0.020 1 75 10 10 LYS HA H 4.147 0.020 1 76 10 10 LYS HB2 H 1.826 0.020 2 77 10 10 LYS HB3 H 1.808 0.020 2 78 10 10 LYS HG2 H 1.453 0.020 2 79 10 10 LYS HG3 H 1.541 0.020 2 80 10 10 LYS HD2 H 1.721 0.020 2 81 10 10 LYS HD3 H 1.720 0.020 2 82 10 10 LYS HE2 H 3.013 0.020 2 83 10 10 LYS HE3 H 3.013 0.020 2 84 10 10 LYS CA C 58.495 0.400 1 85 10 10 LYS CB C 32.243 0.400 1 86 10 10 LYS CG C 24.904 0.400 1 87 10 10 LYS CD C 29.398 0.400 1 88 10 10 LYS CE C 42.057 0.400 1 89 10 10 LYS N N 121.116 0.400 1 90 11 11 GLY H H 9.046 0.020 1 91 11 11 GLY HA2 H 3.712 0.020 2 92 11 11 GLY HA3 H 4.349 0.020 2 93 11 11 GLY CA C 45.286 0.400 1 94 11 11 GLY N N 112.504 0.400 1 95 12 12 TYR H H 8.449 0.020 1 96 12 12 TYR HA H 5.310 0.020 1 97 12 12 TYR HB2 H 3.313 0.020 2 98 12 12 TYR HB3 H 2.426 0.020 2 99 12 12 TYR HD1 H 6.653 0.020 1 100 12 12 TYR HD2 H 6.653 0.020 1 101 12 12 TYR HE1 H 6.721 0.020 1 102 12 12 TYR HE2 H 6.721 0.020 1 103 12 12 TYR CA C 56.384 0.400 1 104 12 12 TYR CB C 41.083 0.400 1 105 12 12 TYR N N 122.192 0.400 1 106 13 13 PHE H H 9.541 0.020 1 107 13 13 PHE HA H 5.214 0.020 1 108 13 13 PHE HB2 H 3.100 0.020 2 109 13 13 PHE HB3 H 2.885 0.020 2 110 13 13 PHE HD1 H 7.082 0.020 1 111 13 13 PHE HD2 H 7.082 0.020 1 112 13 13 PHE HE1 H 7.027 0.020 1 113 13 13 PHE HE2 H 7.027 0.020 1 114 13 13 PHE HZ H 7.155 0.020 1 115 13 13 PHE CA C 54.578 0.400 1 116 13 13 PHE CB C 41.184 0.400 1 117 13 13 PHE CD1 C 134.939 0.400 1 118 13 13 PHE CD2 C 134.939 0.400 1 119 13 13 PHE N N 119.921 0.400 1 120 14 14 PRO HA H 5.064 0.020 1 121 14 14 PRO HB2 H 2.065 0.020 2 122 14 14 PRO HB3 H 2.209 0.020 2 123 14 14 PRO HG2 H 2.218 0.020 2 124 14 14 PRO HG3 H 2.106 0.020 2 125 14 14 PRO HD3 H 3.761 0.020 2 126 14 14 PRO CA C 62.163 0.400 1 127 14 14 PRO CB C 32.885 0.400 1 128 14 14 PRO CG C 27.015 0.400 1 129 14 14 PRO CD C 50.674 0.400 1 130 15 15 CYS H H 8.183 0.020 1 131 15 15 CYS HA H 4.827 0.020 1 132 15 15 CYS HB2 H 3.422 0.020 2 133 15 15 CYS HB3 H 2.824 0.020 2 134 15 15 CYS CA C 55.136 0.400 1 135 15 15 CYS CB C 38.087 0.400 1 136 15 15 CYS N N 119.902 0.400 1 137 16 16 GLY H H 8.055 0.020 1 138 16 16 GLY HA2 H 3.992 0.020 2 139 16 16 GLY HA3 H 3.739 0.020 2 140 16 16 GLY CA C 47.158 0.400 1 141 16 16 GLY N N 112.243 0.400 1 142 17 17 ASN H H 8.674 0.020 1 143 17 17 ASN HA H 4.585 0.020 1 144 17 17 ASN HB2 H 2.821 0.020 2 145 17 17 ASN HB3 H 2.946 0.020 2 146 17 17 ASN HD21 H 6.895 0.020 2 147 17 17 ASN HD22 H 7.561 0.020 2 148 17 17 ASN CA C 53.554 0.400 1 149 17 17 ASN CB C 38.014 0.400 1 150 17 17 ASN N N 123.356 0.400 1 151 17 17 ASN ND2 N 111.839 0.400 1 152 18 18 LEU H H 7.693 0.020 1 153 18 18 LEU HA H 4.493 0.020 1 154 18 18 LEU HB2 H 1.786 0.020 2 155 18 18 LEU HB3 H 1.598 0.020 2 156 18 18 LEU HG H 1.704 0.020 1 157 18 18 LEU HD1 H 0.881 0.020 2 158 18 18 LEU HD2 H 0.880 0.020 2 159 18 18 LEU CA C 54.336 0.400 1 160 18 18 LEU CB C 43.055 0.400 1 161 18 18 LEU CG C 27.088 0.400 1 162 18 18 LEU CD1 C 22.872 0.400 1 163 18 18 LEU CD2 C 25.660 0.400 1 164 18 18 LEU N N 119.935 0.400 1 165 19 19 THR H H 8.202 0.020 1 166 19 19 THR HA H 4.074 0.020 1 167 19 19 THR HB H 4.311 0.020 1 168 19 19 THR HG2 H 1.201 0.020 1 169 19 19 THR CA C 61.657 0.400 1 170 19 19 THR CB C 68.103 0.400 1 171 19 19 THR CG2 C 22.016 0.400 1 172 19 19 THR N N 113.712 0.400 1 173 20 20 LYS H H 7.480 0.020 1 174 20 20 LYS HA H 4.259 0.020 1 175 20 20 LYS HB2 H 1.499 0.020 2 176 20 20 LYS HB3 H 1.770 0.020 2 177 20 20 LYS HG2 H 1.393 0.020 2 178 20 20 LYS HG3 H 1.204 0.020 2 179 20 20 LYS HD2 H 1.789 0.020 2 180 20 20 LYS HD3 H 1.789 0.020 2 181 20 20 LYS HE2 H 3.002 0.020 2 182 20 20 LYS HE3 H 3.002 0.020 2 183 20 20 LYS CA C 56.532 0.400 1 184 20 20 LYS CB C 34.993 0.400 1 185 20 20 LYS CG C 24.882 0.400 1 186 20 20 LYS CD C 29.899 0.400 1 187 20 20 LYS CE C 42.204 0.400 1 188 20 20 LYS N N 123.274 0.400 1 189 21 21 CYS H H 8.489 0.020 1 190 21 21 CYS HA H 5.326 0.020 1 191 21 21 CYS HB2 H 3.063 0.020 2 192 21 21 CYS HB3 H 2.690 0.020 2 193 21 21 CYS CA C 54.861 0.400 1 194 21 21 CYS CB C 45.734 0.400 1 195 21 21 CYS N N 123.003 0.400 1 196 22 22 LEU H H 8.853 0.020 1 197 22 22 LEU HA H 4.898 0.020 1 198 22 22 LEU HB2 H 1.261 0.020 2 199 22 22 LEU HB3 H 1.128 0.020 2 200 22 22 LEU HG H 1.474 0.020 1 201 22 22 LEU HD1 H 0.826 0.020 2 202 22 22 LEU HD2 H 0.757 0.020 2 203 22 22 LEU CA C 51.452 0.400 1 204 22 22 LEU CB C 45.053 0.400 1 205 22 22 LEU CG C 27.137 0.400 1 206 22 22 LEU CD1 C 23.468 0.400 1 207 22 22 LEU CD2 C 29.107 0.400 1 208 22 22 LEU N N 122.788 0.400 1 209 23 23 PRO HA H 3.599 0.020 1 210 23 23 PRO HB2 H 1.874 0.020 2 211 23 23 PRO HB3 H 1.525 0.020 2 212 23 23 PRO HG2 H 1.549 0.020 2 213 23 23 PRO HG3 H 1.601 0.020 2 214 23 23 PRO HD2 H 3.245 0.020 2 215 23 23 PRO HD3 H 3.587 0.020 2 216 23 23 PRO CA C 62.649 0.400 1 217 23 23 PRO CB C 31.974 0.400 1 218 23 23 PRO CG C 27.230 0.400 1 219 23 23 PRO CD C 50.401 0.400 1 220 24 24 ARG H H 8.029 0.020 1 221 24 24 ARG HA H 4.047 0.020 1 222 24 24 ARG HB2 H 1.848 0.020 2 223 24 24 ARG HB3 H 1.799 0.020 2 224 24 24 ARG HG2 H 1.647 0.020 2 225 24 24 ARG HG3 H 1.647 0.020 2 226 24 24 ARG HD2 H 3.164 0.020 2 227 24 24 ARG HD3 H 3.164 0.020 2 228 24 24 ARG CA C 59.718 0.400 1 229 24 24 ARG CB C 29.989 0.400 1 230 24 24 ARG CG C 27.492 0.400 1 231 24 24 ARG CD C 43.210 0.400 1 232 24 24 ARG N N 121.052 0.400 1 233 25 25 ALA H H 8.513 0.020 1 234 25 25 ALA HA H 4.107 0.020 1 235 25 25 ALA HB H 1.180 0.020 1 236 25 25 ALA CA C 54.816 0.400 1 237 25 25 ALA N N 121.473 0.400 1 238 26 26 PHE H H 7.973 0.020 1 239 26 26 PHE HA H 4.940 0.020 1 240 26 26 PHE HB2 H 3.052 0.020 2 241 26 26 PHE HB3 H 3.816 0.020 2 242 26 26 PHE HD1 H 7.244 0.020 1 243 26 26 PHE HD2 H 7.244 0.020 1 244 26 26 PHE HZ H 7.360 0.020 1 245 26 26 PHE CA C 56.391 0.400 1 246 26 26 PHE CB C 37.612 0.400 1 247 26 26 PHE N N 112.036 0.400 1 248 27 27 HIS H H 8.535 0.020 1 249 27 27 HIS HA H 4.719 0.020 1 250 27 27 HIS HB2 H 3.305 0.020 2 251 27 27 HIS HB3 H 2.391 0.020 2 252 27 27 HIS HD2 H 6.942 0.020 1 253 27 27 HIS HE1 H 8.660 0.020 1 254 27 27 HIS CB C 28.429 0.400 1 255 27 27 HIS N N 125.821 0.400 1 256 28 28 CYS H H 8.840 0.020 1 257 28 28 CYS HA H 4.683 0.020 1 258 28 28 CYS HB2 H 3.076 0.020 2 259 28 28 CYS HB3 H 2.777 0.020 2 260 28 28 CYS CA C 56.365 0.400 1 261 28 28 CYS CB C 36.346 0.400 1 262 28 28 CYS N N 125.400 0.400 1 263 29 29 ASP H H 9.539 0.020 1 264 29 29 ASP HA H 4.806 0.020 1 265 29 29 ASP HB2 H 2.585 0.020 2 266 29 29 ASP HB3 H 3.074 0.020 2 267 29 29 ASP CA C 52.838 0.400 1 268 29 29 ASP CB C 41.416 0.400 1 269 29 29 ASP N N 120.999 0.400 1 270 30 30 GLY H H 9.267 0.020 1 271 30 30 GLY HA2 H 4.191 0.020 2 272 30 30 GLY HA3 H 3.524 0.020 2 273 30 30 GLY CA C 45.588 0.400 1 274 30 30 GLY N N 110.119 0.400 1 275 31 31 LYS H H 7.306 0.020 1 276 31 31 LYS HA H 4.756 0.020 1 277 31 31 LYS HB2 H 1.819 0.020 2 278 31 31 LYS HB3 H 1.553 0.020 2 279 31 31 LYS HG2 H 1.467 0.020 2 280 31 31 LYS HG3 H 1.070 0.020 2 281 31 31 LYS HD2 H 1.496 0.020 2 282 31 31 LYS HD3 H 1.464 0.020 2 283 31 31 LYS HE2 H 2.909 0.020 2 284 31 31 LYS HE3 H 2.739 0.020 2 285 31 31 LYS CB C 35.004 0.400 1 286 31 31 LYS CG C 23.546 0.400 1 287 31 31 LYS CD C 29.137 0.400 1 288 31 31 LYS CE C 42.503 0.400 1 289 31 31 LYS N N 115.357 0.400 1 290 32 32 ASP H H 9.038 0.020 1 291 32 32 ASP HA H 4.684 0.020 1 292 32 32 ASP HB2 H 2.847 0.020 2 293 32 32 ASP HB3 H 2.652 0.020 2 294 32 32 ASP CA C 53.708 0.400 1 295 32 32 ASP CB C 39.743 0.400 1 296 32 32 ASP N N 125.726 0.400 1 297 33 33 ASP H H 10.711 0.020 1 298 33 33 ASP HA H 4.629 0.020 1 299 33 33 ASP HB2 H 2.508 0.020 2 300 33 33 ASP HB3 H 2.508 0.020 2 301 33 33 ASP CA C 55.622 0.400 1 302 33 33 ASP CB C 44.786 0.400 1 303 33 33 ASP N N 128.314 0.400 1 304 34 34 CYS H H 8.882 0.020 1 305 34 34 CYS HA H 4.369 0.020 1 306 34 34 CYS HB2 H 3.319 0.020 2 307 34 34 CYS HB3 H 3.318 0.020 2 308 34 34 CYS CA C 58.015 0.400 1 309 34 34 CYS CB C 41.263 0.400 1 310 34 34 CYS N N 119.401 0.400 1 311 35 35 GLY H H 9.647 0.020 1 312 35 35 GLY HA2 H 4.382 0.020 2 313 35 35 GLY HA3 H 3.571 0.020 2 314 35 35 GLY CA C 45.053 0.400 1 315 35 35 GLY N N 111.158 0.400 1 316 36 36 ASN H H 7.280 0.020 1 317 36 36 ASN HA H 4.884 0.020 1 318 36 36 ASN HB2 H 3.358 0.020 2 319 36 36 ASN HB3 H 2.735 0.020 2 320 36 36 ASN HD21 H 6.684 0.020 2 321 36 36 ASN HD22 H 7.825 0.020 2 322 36 36 ASN CA C 51.306 0.400 1 323 36 36 ASN CB C 39.160 0.400 1 324 36 36 ASN N N 116.001 0.400 1 325 36 36 ASN ND2 N 109.785 0.400 1 326 37 37 GLY H H 9.215 0.020 1 327 37 37 GLY HA2 H 4.063 0.020 2 328 37 37 GLY HA3 H 3.481 0.020 2 329 37 37 GLY CA C 45.682 0.400 1 330 37 37 GLY N N 110.006 0.400 1 331 38 38 ALA H H 7.953 0.020 1 332 38 38 ALA HA H 4.101 0.020 1 333 38 38 ALA HB H 1.582 0.020 1 334 38 38 ALA CA C 55.880 0.400 1 335 38 38 ALA CB C 19.138 0.400 1 336 38 38 ALA N N 122.734 0.400 1 337 39 39 ASP H H 10.386 0.020 1 338 39 39 ASP HA H 4.483 0.020 1 339 39 39 ASP HB2 H 3.185 0.020 2 340 39 39 ASP HB3 H 3.046 0.020 2 341 39 39 ASP CA C 54.468 0.400 1 342 39 39 ASP CB C 39.769 0.400 1 343 39 39 ASP N N 110.255 0.400 1 344 40 40 GLU H H 7.679 0.020 1 345 40 40 GLU HA H 4.662 0.020 1 346 40 40 GLU HB2 H 1.505 0.020 2 347 40 40 GLU HB3 H 2.464 0.020 2 348 40 40 GLU HG2 H 1.996 0.020 2 349 40 40 GLU HG3 H 1.996 0.020 2 350 40 40 GLU CA C 54.354 0.400 1 351 40 40 GLU CB C 30.233 0.400 1 352 40 40 GLU CG C 36.788 0.400 1 353 40 40 GLU N N 117.907 0.400 1 354 41 41 GLU H H 6.964 0.020 1 355 41 41 GLU HA H 4.342 0.020 1 356 41 41 GLU HB2 H 1.983 0.020 2 357 41 41 GLU HB3 H 1.983 0.020 2 358 41 41 GLU HG2 H 2.410 0.020 2 359 41 41 GLU HG3 H 2.252 0.020 2 360 41 41 GLU CA C 55.849 0.400 1 361 41 41 GLU CB C 31.532 0.400 1 362 41 41 GLU CG C 36.156 0.400 1 363 41 41 GLU N N 120.082 0.400 1 364 42 42 ASN H H 9.008 0.020 1 365 42 42 ASN HA H 4.497 0.020 1 366 42 42 ASN HB2 H 3.001 0.020 2 367 42 42 ASN HB3 H 2.908 0.020 2 368 42 42 ASN HD21 H 7.017 0.020 2 369 42 42 ASN HD22 H 7.677 0.020 2 370 42 42 ASN CB C 37.147 0.400 1 371 42 42 ASN N N 117.487 0.400 1 372 42 42 ASN ND2 N 113.983 0.400 1 373 43 43 CYS H H 8.294 0.020 1 374 43 43 CYS HA H 4.602 0.020 1 375 43 43 CYS HB2 H 2.653 0.020 2 376 43 43 CYS HB3 H 3.087 0.020 2 377 43 43 CYS CA C 55.003 0.400 1 378 43 43 CYS CB C 39.436 0.400 1 379 43 43 CYS N N 117.347 0.400 1 380 44 44 GLY H H 8.171 0.020 1 381 44 44 GLY HA2 H 3.740 0.020 2 382 44 44 GLY HA3 H 3.743 0.020 2 383 44 44 GLY CA C 46.365 0.400 1 384 44 44 GLY N N 116.376 0.400 1 stop_ save_