data_19200 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RXFP1 utilises hydrophobic moieties on a signalling surface of the LDLa module to mediate receptor activation ; _BMRB_accession_number 19200 _BMRB_flat_file_name bmr19200.str _Entry_type original _Submission_date 2013-04-29 _Accession_date 2013-04-29 _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 Kong Roy CK . 2 Petrie Emma J. . 3 Mohanty Biswaranjan . . 4 Ling Jason . . 5 Lee Jeremy . . 6 Gooley Paul R. . 7 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" 211 "13C chemical shifts" 111 "15N chemical shifts" 42 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-11 update BMRB 'update entry citation' 2013-08-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Relaxin Receptor (RXFP1) Utilizes Hydrophobic Moieties on a Signaling Surface of Its N-terminal Low Density Lipoprotein Class A Module to Mediate Receptor Activation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23926099 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kong Roy C.K. . 2 Petrie Emma J. . 3 Mohanty Biswaranjan . . 4 Ling Jason . . 5 Lee Jeremy C.Y. . 6 Gooley Paul R. . 7 Bathgate Ross A.D. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28138 _Page_last 28151 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LDLa _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LDLa $entity ARISTOLOCHENE $entity_ION 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4531.963 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GSQDVTCSLGYFPCGNITKC IPQFWRCDGQVDCDNGSDEQ GC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 ASP 5 VAL 6 THR 7 CYS 8 SER 9 LEU 10 GLY 11 TYR 12 PHE 13 PRO 14 CYS 15 GLY 16 ASN 17 ILE 18 THR 19 LYS 20 CYS 21 ILE 22 PRO 23 GLN 24 PHE 25 TRP 26 ARG 27 CYS 28 ASP 29 GLY 30 GLN 31 VAL 32 ASP 33 CYS 34 ASP 35 ASN 36 GLY 37 SER 38 ASP 39 GLU 40 GLN 41 GLY 42 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-22 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 2M7P "Rxfp1 Utilises Hydrophobic Moieties On A Signalling Surface Of The Ldla Module To Mediate Receptor Activation" 100.00 42 100.00 100.00 4.11e-21 stop_ save_ ############# # Ligands # ############# save_ION _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common ARISTOLOCHENE _BMRB_code ION _PDB_code ION _Molecular_mass 204.351 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H12 H12 H . 0 . ? H121 H121 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H3 H3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 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 C1 C2 ? ? SING C1 C12 ? ? SING C1 H11 ? ? SING C1 H12 ? ? SING C2 C3 ? ? SING C2 C8 ? ? SING C2 C9 ? ? SING C3 C4 ? ? SING C3 C5 ? ? SING C3 H3 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C4 H43 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? DOUB C8 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING C10 C11 ? ? SING C10 H10 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C13 C14 ? ? DOUB C13 C15 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C15 H151 ? ? SING C15 H152 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'recombinant technology' . Escherichia coli . pGEV-LB2 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 $entity 1 mM '[U-98% 13C; U-98% 15N]' Immidazole 50 mM 'natural abundance' CaCl2 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . stop_ loop_ _Task refinement stop_ _Details 'TORSIONAL ANGLE DYNAMICS' save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'Dr. Torsten Herrmann' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details 'Automated backbone assignment, side-chain assignment, NOE assignment and structure calculation' save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address BRUKER . . stop_ loop_ _Task collection processing stop_ _Details 'Acquisition and Processing' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_3D_[1H,1H]-NOESY-15N-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H,1H]-NOESY-15N-HSQC' _Sample_label $sample_1 save_ save_3D_[1H,1H]-NOESY-13C(ali)-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H,1H]-NOESY-13C(ali)-HSQC' _Sample_label $sample_1 save_ save_3D_[1H,1H]-NOESY-13C(aro)-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H,1H]-NOESY-13C(aro)-HSQC' _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 pH 6.0 . pH pressure 1 . atm 'ionic strength' 0.01 . M 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '5D APSY-CBCACONH' '5D APSY-HACACONH' '4D APSY-HACANH' '3D [1H,1H]-NOESY-15N-HSQC' '3D [1H,1H]-NOESY-13C(ali)-HSQC' '3D [1H,1H]-NOESY-13C(aro)-HSQC' 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 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 5 5 VAL H H 8.246 0.02 1 2 5 5 VAL HA H 4.199 0.02 1 3 5 5 VAL HB H 1.993 0.02 1 4 5 5 VAL HG1 H 0.845 0.02 2 5 5 5 VAL HG2 H 0.889 0.02 2 6 5 5 VAL CA C 62.696 0.20 1 7 5 5 VAL CB C 33.858 0.20 1 8 5 5 VAL CG1 C 21.806 0.20 2 9 5 5 VAL CG2 C 21.388 0.20 2 10 5 5 VAL N N 122.590 0.12 1 11 6 6 THR H H 8.243 0.02 1 12 6 6 THR HA H 4.376 0.02 1 13 6 6 THR HB H 4.076 0.02 1 14 6 6 THR HG2 H 1.162 0.02 1 15 6 6 THR CA C 61.781 0.20 1 16 6 6 THR CB C 70.908 0.20 1 17 6 6 THR CG2 C 22.090 0.20 1 18 6 6 THR N N 119.169 0.12 1 19 7 7 CYS H H 8.656 0.02 1 20 7 7 CYS HA H 4.824 0.02 1 21 7 7 CYS HB2 H 2.557 0.02 2 22 7 7 CYS HB3 H 3.061 0.02 2 23 7 7 CYS CA C 53.218 0.20 1 24 7 7 CYS CB C 41.125 0.20 1 25 7 7 CYS N N 121.405 0.12 1 26 8 8 SER H H 8.574 0.02 1 27 8 8 SER HA H 4.349 0.02 1 28 8 8 SER HB2 H 3.836 0.02 2 29 8 8 SER HB3 H 3.609 0.02 2 30 8 8 SER CA C 58.967 0.20 1 31 8 8 SER CB C 64.571 0.20 1 32 8 8 SER N N 118.316 0.12 1 33 9 9 LEU H H 8.260 0.02 1 34 9 9 LEU HA H 4.230 0.02 1 35 9 9 LEU HB2 H 1.661 0.02 2 36 9 9 LEU HB3 H 1.635 0.02 2 37 9 9 LEU HG H 1.669 0.02 1 38 9 9 LEU HD1 H 0.948 0.02 2 39 9 9 LEU HD2 H 0.979 0.02 2 40 9 9 LEU CA C 57.704 0.20 1 41 9 9 LEU CB C 42.300 0.20 1 42 9 9 LEU CG C 27.473 0.20 1 43 9 9 LEU CD1 C 24.990 0.20 2 44 9 9 LEU CD2 C 24.991 0.20 2 45 9 9 LEU N N 122.178 0.12 1 46 10 10 GLY H H 9.031 0.02 1 47 10 10 GLY HA2 H 4.270 0.02 2 48 10 10 GLY HA3 H 3.660 0.02 2 49 10 10 GLY CA C 45.669 0.20 1 50 10 10 GLY N N 112.756 0.12 1 51 11 11 TYR H H 8.335 0.02 1 52 11 11 TYR HA H 5.066 0.02 1 53 11 11 TYR HB2 H 2.412 0.02 2 54 11 11 TYR HB3 H 3.209 0.02 2 55 11 11 TYR HD1 H 6.520 0.02 3 56 11 11 TYR HD2 H 6.520 0.02 3 57 11 11 TYR HE1 H 6.608 0.02 3 58 11 11 TYR HE2 H 6.608 0.02 3 59 11 11 TYR CA C 57.285 0.20 1 60 11 11 TYR CB C 41.830 0.20 1 61 11 11 TYR CD2 C 133.067 0.20 3 62 11 11 TYR CE2 C 118.350 0.20 3 63 11 11 TYR N N 121.686 0.12 1 64 12 12 PHE H H 9.791 0.02 1 65 12 12 PHE HA H 5.183 0.02 1 66 12 12 PHE HB2 H 2.895 0.02 2 67 12 12 PHE HB3 H 3.050 0.02 2 68 12 12 PHE HD1 H 7.116 0.02 3 69 12 12 PHE HD2 H 7.116 0.02 3 70 12 12 PHE HE1 H 7.070 0.02 3 71 12 12 PHE HE2 H 7.070 0.02 3 72 12 12 PHE HZ H 7.309 0.02 1 73 12 12 PHE CA C 54.843 0.20 1 74 12 12 PHE CB C 41.740 0.20 1 75 12 12 PHE CD1 C 133.033 0.20 3 76 12 12 PHE CE1 C 129.953 0.20 3 77 12 12 PHE CZ C 131.983 0.20 1 78 12 12 PHE N N 122.244 0.12 1 79 13 13 PRO HA H 5.002 0.02 1 80 13 13 PRO HB2 H 2.027 0.02 2 81 13 13 PRO HB3 H 1.830 0.02 2 82 13 13 PRO HG2 H 2.027 0.02 2 83 13 13 PRO HG3 H 2.116 0.02 2 84 13 13 PRO HD2 H 3.586 0.02 2 85 13 13 PRO HD3 H 3.738 0.02 2 86 13 13 PRO CA C 62.093 0.20 1 87 13 13 PRO CB C 32.637 0.20 1 88 13 13 PRO CG C 27.500 0.20 1 89 13 13 PRO CD C 51.254 0.20 1 90 14 14 CYS H H 8.630 0.02 1 91 14 14 CYS HA H 4.897 0.02 1 92 14 14 CYS HB2 H 3.538 0.02 2 93 14 14 CYS HB3 H 2.955 0.02 2 94 14 14 CYS CA C 55.375 0.20 1 95 14 14 CYS CB C 42.581 0.20 1 96 14 14 CYS N N 118.471 0.12 1 97 15 15 GLY H H 8.372 0.02 1 98 15 15 GLY HA2 H 4.427 0.02 2 99 15 15 GLY HA3 H 3.736 0.02 2 100 15 15 GLY CA C 45.735 0.20 1 101 15 15 GLY N N 109.188 0.12 1 102 16 16 ASN H H 9.709 0.02 1 103 16 16 ASN HA H 4.533 0.02 1 104 16 16 ASN HB2 H 2.845 0.02 2 105 16 16 ASN HB3 H 2.902 0.02 2 106 16 16 ASN HD21 H 7.036 0.02 2 107 16 16 ASN HD22 H 7.705 0.02 2 108 16 16 ASN CA C 55.543 0.20 1 109 16 16 ASN CB C 38.841 0.20 1 110 16 16 ASN N N 122.147 0.12 1 111 16 16 ASN ND2 N 113.877 0.12 1 112 17 17 ILE H H 8.196 0.02 1 113 17 17 ILE HA H 4.215 0.02 1 114 17 17 ILE HB H 2.024 0.02 1 115 17 17 ILE HG12 H 1.450 0.02 2 116 17 17 ILE HG13 H 1.197 0.02 2 117 17 17 ILE HG2 H 0.909 0.02 1 118 17 17 ILE HD1 H 0.882 0.02 1 119 17 17 ILE CA C 61.465 0.20 1 120 17 17 ILE CB C 37.913 0.20 1 121 17 17 ILE CG1 C 27.747 0.20 1 122 17 17 ILE CG2 C 18.298 0.20 1 123 17 17 ILE CD1 C 13.556 0.20 1 124 17 17 ILE N N 120.251 0.12 1 125 18 18 THR H H 7.969 0.02 1 126 18 18 THR HA H 3.985 0.02 1 127 18 18 THR HB H 4.019 0.02 1 128 18 18 THR HG2 H 1.150 0.02 1 129 18 18 THR CA C 64.041 0.20 1 130 18 18 THR CB C 69.529 0.20 1 131 18 18 THR CG2 C 23.016 0.20 1 132 18 18 THR N N 118.356 0.12 1 133 19 19 LYS H H 8.271 0.02 1 134 19 19 LYS HA H 4.468 0.02 1 135 19 19 LYS HB2 H 1.796 0.02 2 136 19 19 LYS HB3 H 1.750 0.02 2 137 19 19 LYS HG2 H 1.374 0.02 2 138 19 19 LYS HG3 H 1.374 0.02 2 139 19 19 LYS HD2 H 1.736 0.02 2 140 19 19 LYS HD3 H 1.736 0.02 2 141 19 19 LYS HE2 H 3.032 0.02 2 142 19 19 LYS HE3 H 2.962 0.02 2 143 19 19 LYS CA C 56.099 0.20 1 144 19 19 LYS CB C 35.855 0.20 1 145 19 19 LYS CG C 25.294 0.20 1 146 19 19 LYS CD C 30.250 0.20 1 147 19 19 LYS CE C 42.815 0.20 1 148 19 19 LYS N N 124.860 0.12 1 149 20 20 CYS H H 8.543 0.02 1 150 20 20 CYS HA H 5.203 0.02 1 151 20 20 CYS HB2 H 2.880 0.02 2 152 20 20 CYS HB3 H 2.651 0.02 2 153 20 20 CYS CA C 55.367 0.20 1 154 20 20 CYS CB C 44.418 0.20 1 155 20 20 CYS N N 122.195 0.12 1 156 21 21 ILE H H 9.070 0.02 1 157 21 21 ILE HA H 4.690 0.02 1 158 21 21 ILE HB H 1.723 0.02 1 159 21 21 ILE HG12 H 0.948 0.02 2 160 21 21 ILE HG13 H 1.185 0.02 2 161 21 21 ILE HG2 H 0.938 0.02 1 162 21 21 ILE HD1 H 0.947 0.02 1 163 21 21 ILE CA C 58.296 0.20 1 164 21 21 ILE CB C 39.854 0.20 1 165 21 21 ILE CG1 C 25.175 0.20 1 166 21 21 ILE CG2 C 18.804 0.20 1 167 21 21 ILE CD1 C 16.564 0.20 1 168 21 21 ILE N N 118.915 0.12 1 169 22 22 PRO HA H 3.311 0.02 1 170 22 22 PRO HB2 H 1.394 0.02 2 171 22 22 PRO HB3 H 0.321 0.02 2 172 22 22 PRO HG2 H 0.562 0.02 2 173 22 22 PRO HG3 H 0.990 0.02 2 174 22 22 PRO HD2 H 1.483 0.02 2 175 22 22 PRO HD3 H 2.819 0.02 2 176 22 22 PRO CA C 63.091 0.20 1 177 22 22 PRO CB C 32.303 0.20 1 178 22 22 PRO CG C 27.770 0.20 1 179 22 22 PRO CD C 49.489 0.20 1 180 23 23 GLN H H 8.285 0.02 1 181 23 23 GLN HA H 3.914 0.02 1 182 23 23 GLN HB2 H 1.950 0.02 2 183 23 23 GLN HB3 H 1.905 0.02 2 184 23 23 GLN HG2 H 2.248 0.02 2 185 23 23 GLN HG3 H 2.248 0.02 2 186 23 23 GLN HE21 H 7.325 0.02 2 187 23 23 GLN HE22 H 6.816 0.02 2 188 23 23 GLN CA C 59.429 0.20 1 189 23 23 GLN CB C 28.229 0.20 1 190 23 23 GLN CG C 33.671 0.20 1 191 23 23 GLN N N 121.357 0.12 1 192 23 23 GLN NE2 N 111.092 0.12 1 193 24 24 PHE H H 7.218 0.02 1 194 24 24 PHE HA H 4.783 0.02 1 195 24 24 PHE HB2 H 3.124 0.02 2 196 24 24 PHE HB3 H 3.425 0.02 2 197 24 24 PHE HD1 H 7.322 0.02 3 198 24 24 PHE HD2 H 7.322 0.02 3 199 24 24 PHE HE1 H 7.427 0.02 3 200 24 24 PHE HE2 H 7.427 0.02 3 201 24 24 PHE CA C 58.205 0.20 1 202 24 24 PHE CB C 37.991 0.20 1 203 24 24 PHE CD2 C 132.709 0.20 3 204 24 24 PHE CE2 C 132.791 0.20 3 205 24 24 PHE N N 113.078 0.12 1 206 25 25 TRP H H 7.925 0.02 1 207 25 25 TRP HA H 5.263 0.02 1 208 25 25 TRP HB2 H 3.104 0.02 2 209 25 25 TRP HB3 H 3.842 0.02 2 210 25 25 TRP HD1 H 6.379 0.02 1 211 25 25 TRP HE1 H 9.648 0.02 1 212 25 25 TRP HE3 H 7.148 0.02 1 213 25 25 TRP HZ2 H 7.339 0.02 1 214 25 25 TRP HZ3 H 7.239 0.02 1 215 25 25 TRP HH2 H 7.200 0.02 1 216 25 25 TRP CA C 55.831 0.20 1 217 25 25 TRP CB C 28.913 0.20 1 218 25 25 TRP CD1 C 123.836 0.20 1 219 25 25 TRP CE3 C 121.708 0.20 1 220 25 25 TRP CZ2 C 114.886 0.20 1 221 25 25 TRP CZ3 C 121.603 0.20 1 222 25 25 TRP CH2 C 125.194 0.20 1 223 25 25 TRP N N 119.501 0.12 1 224 25 25 TRP NE1 N 127.005 0.12 1 225 26 26 ARG H H 8.126 0.02 1 226 26 26 ARG HA H 4.415 0.02 1 227 26 26 ARG HB2 H 1.546 0.02 2 228 26 26 ARG HB3 H 2.092 0.02 2 229 26 26 ARG HG2 H 1.546 0.02 2 230 26 26 ARG HG3 H 1.401 0.02 2 231 26 26 ARG HD2 H 2.532 0.02 2 232 26 26 ARG HD3 H 2.874 0.02 2 233 26 26 ARG HE H 6.925 0.02 1 234 26 26 ARG CA C 56.965 0.20 1 235 26 26 ARG CB C 30.716 0.20 1 236 26 26 ARG CG C 28.161 0.20 1 237 26 26 ARG CD C 43.703 0.20 1 238 26 26 ARG N N 126.678 0.12 1 239 26 26 ARG NE N 84.351 0.12 1 240 27 27 CYS H H 8.927 0.02 1 241 27 27 CYS HA H 4.840 0.02 1 242 27 27 CYS HB2 H 3.315 0.02 2 243 27 27 CYS HB3 H 3.030 0.02 2 244 27 27 CYS CA C 56.090 0.20 1 245 27 27 CYS CB C 36.380 0.20 1 246 27 27 CYS N N 123.876 0.12 1 247 28 28 ASP H H 9.642 0.02 1 248 28 28 ASP HA H 4.865 0.02 1 249 28 28 ASP HB2 H 2.588 0.02 2 250 28 28 ASP HB3 H 3.123 0.02 2 251 28 28 ASP CA C 52.819 0.20 1 252 28 28 ASP CB C 42.189 0.20 1 253 28 28 ASP N N 121.299 0.12 1 254 29 29 GLY H H 9.361 0.02 1 255 29 29 GLY HA2 H 4.193 0.02 2 256 29 29 GLY HA3 H 3.517 0.02 2 257 29 29 GLY CA C 46.113 0.20 1 258 29 29 GLY N N 111.548 0.12 1 259 30 30 GLN H H 7.513 0.02 1 260 30 30 GLN HA H 4.570 0.02 1 261 30 30 GLN HB2 H 1.936 0.02 2 262 30 30 GLN HB3 H 1.796 0.02 2 263 30 30 GLN HG2 H 1.936 0.02 2 264 30 30 GLN HG3 H 1.936 0.02 2 265 30 30 GLN HE21 H 7.454 0.02 2 266 30 30 GLN HE22 H 6.393 0.02 2 267 30 30 GLN CA C 53.953 0.20 1 268 30 30 GLN CB C 31.253 0.20 1 269 30 30 GLN CG C 34.143 0.20 1 270 30 30 GLN N N 119.081 0.12 1 271 30 30 GLN NE2 N 112.792 0.12 1 272 31 31 VAL H H 9.403 0.02 1 273 31 31 VAL HA H 3.949 0.02 1 274 31 31 VAL HB H 2.085 0.02 1 275 31 31 VAL HG1 H 1.119 0.02 2 276 31 31 VAL HG2 H 0.967 0.02 2 277 31 31 VAL CA C 65.173 0.20 1 278 31 31 VAL CB C 31.503 0.20 1 279 31 31 VAL CG1 C 24.011 0.20 2 280 31 31 VAL CG2 C 22.328 0.20 2 281 31 31 VAL N N 130.267 0.12 1 282 32 32 ASP H H 10.474 0.02 1 283 32 32 ASP HA H 4.859 0.02 1 284 32 32 ASP HB2 H 2.721 0.02 2 285 32 32 ASP HB3 H 2.950 0.02 2 286 32 32 ASP CA C 56.636 0.20 1 287 32 32 ASP CB C 45.816 0.20 1 288 32 32 ASP N N 131.364 0.12 1 289 33 33 CYS H H 8.231 0.02 1 290 33 33 CYS HA H 4.984 0.02 1 291 33 33 CYS HB2 H 3.230 0.02 2 292 33 33 CYS HB3 H 3.230 0.02 2 293 33 33 CYS CA C 54.411 0.20 1 294 33 33 CYS CB C 43.130 0.20 1 295 33 33 CYS N N 119.127 0.12 1 296 34 34 ASP HA H 4.283 0.02 1 297 34 34 ASP HB2 H 2.801 0.02 2 298 34 34 ASP HB3 H 2.752 0.02 2 299 34 34 ASP CA C 57.651 0.20 1 300 34 34 ASP CB C 40.574 0.20 1 301 35 35 ASN H H 7.842 0.02 1 302 35 35 ASN HA H 4.796 0.02 1 303 35 35 ASN HB2 H 3.399 0.02 2 304 35 35 ASN HB3 H 2.869 0.02 2 305 35 35 ASN HD21 H 7.859 0.02 2 306 35 35 ASN HD22 H 7.401 0.02 2 307 35 35 ASN CA C 52.031 0.20 1 308 35 35 ASN CB C 38.525 0.20 1 309 35 35 ASN N N 114.887 0.12 1 310 35 35 ASN ND2 N 112.971 0.12 1 311 36 36 GLY H H 8.269 0.02 1 312 36 36 GLY HA2 H 4.215 0.02 2 313 36 36 GLY HA3 H 3.908 0.02 2 314 36 36 GLY CA C 46.895 0.20 1 315 36 36 GLY N N 106.757 0.12 1 316 37 37 SER H H 7.900 0.02 1 317 37 37 SER HA H 4.026 0.02 1 318 37 37 SER HB2 H 3.976 0.02 2 319 37 37 SER HB3 H 4.121 0.02 2 320 37 37 SER CA C 62.619 0.20 1 321 37 37 SER CB C 63.494 0.20 1 322 37 37 SER N N 115.625 0.12 1 323 38 38 ASP H H 9.737 0.02 1 324 38 38 ASP HA H 4.437 0.02 1 325 38 38 ASP HB2 H 2.846 0.02 2 326 38 38 ASP HB3 H 3.170 0.02 2 327 38 38 ASP CA C 56.398 0.20 1 328 38 38 ASP CB C 41.045 0.20 1 329 38 38 ASP N N 117.183 0.12 1 330 39 39 GLU H H 7.511 0.02 1 331 39 39 GLU HA H 4.866 0.02 1 332 39 39 GLU HB2 H 1.520 0.02 2 333 39 39 GLU HB3 H 2.590 0.02 2 334 39 39 GLU HG2 H 2.229 0.02 2 335 39 39 GLU HG3 H 1.937 0.02 2 336 39 39 GLU CA C 54.774 0.20 1 337 39 39 GLU CB C 30.374 0.20 1 338 39 39 GLU CG C 37.420 0.20 1 339 39 39 GLU N N 116.916 0.12 1 340 40 40 GLN H H 7.084 0.02 1 341 40 40 GLN HA H 4.535 0.02 1 342 40 40 GLN HB2 H 2.097 0.02 2 343 40 40 GLN HB3 H 2.001 0.02 2 344 40 40 GLN HG2 H 2.457 0.02 2 345 40 40 GLN HG3 H 2.441 0.02 2 346 40 40 GLN HE21 H 7.472 0.02 2 347 40 40 GLN HE22 H 6.810 0.02 2 348 40 40 GLN CA C 55.371 0.20 1 349 40 40 GLN CB C 30.705 0.20 1 350 40 40 GLN CG C 34.075 0.20 1 351 40 40 GLN N N 120.503 0.12 1 352 40 40 GLN NE2 N 112.149 0.12 1 353 41 41 GLY H H 8.992 0.02 1 354 41 41 GLY HA2 H 3.864 0.02 2 355 41 41 GLY HA3 H 3.950 0.02 2 356 41 41 GLY CA C 47.145 0.20 1 357 41 41 GLY N N 113.842 0.12 1 358 42 42 CYS H H 7.787 0.02 1 359 42 42 CYS HA H 4.368 0.02 1 360 42 42 CYS HB2 H 3.140 0.02 2 361 42 42 CYS HB3 H 2.746 0.02 2 362 42 42 CYS CA C 57.093 0.20 1 363 42 42 CYS CB C 41.045 0.20 1 364 42 42 CYS N N 124.471 0.12 1 stop_ save_