data_18654 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structures of Single-chain Insulin ; _BMRB_accession_number 18654 _BMRB_flat_file_name bmr18654.str _Entry_type original _Submission_date 2012-08-09 _Accession_date 2012-08-09 _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 Weiss Michael A. . 2 Yang Yanwu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 314 "13C chemical shifts" 191 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-07 original author . stop_ _Original_release_date 2012-09-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Dynamic repair of an amyloidogenic protein: insulin fibrillation is blocked by tethering a nascent alpha-helix' _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 Yang Yanwu . . 2 Wan Zhu-li . . 3 Hua Qing-xin . . 4 Phillips Nelson B. . 5 Huang Kun . . 6 Yeh I-Ju . . 7 Liu Yule . . 8 Hu Shi-Quan . . 9 Hattier Thomas . . 10 Whittaker Jonathan . . 11 Weiss Michael A. . stop_ _Journal_abbreviation 'Not known' _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 'Single-chain Insulin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Single-chain Insulin' $sing_chain_Insulin 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_sing_chain_Insulin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Single-chain Insulin' _Molecular_mass 6382.218 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; FVNQHLCGSDLVEALYLVCG ERGFFYTDPTGGGPRRGIVE QCCHSICSLYQLENYCN ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 VAL 3 ASN 4 GLN 5 HIS 6 LEU 7 CYS 8 GLY 9 SER 10 ASP 11 LEU 12 VAL 13 GLU 14 ALA 15 LEU 16 TYR 17 LEU 18 VAL 19 CYS 20 GLY 21 GLU 22 ARG 23 GLY 24 PHE 25 PHE 26 TYR 27 THR 28 ASP 29 PRO 30 THR 31 GLY 32 GLY 33 GLY 34 PRO 35 ARG 36 ARG 37 GLY 38 ILE 39 VAL 40 GLU 41 GLN 42 CYS 43 CYS 44 HIS 45 SER 46 ILE 47 CYS 48 SER 49 LEU 50 TYR 51 GLN 52 LEU 53 GLU 54 ASN 55 TYR 56 CYS 57 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 2JZQ "Design Of An Active Ultra-Stable Single-Chain Insulin Analog 20 Structures" 100.00 57 100.00 100.00 2.77e-33 PDB 2LWZ "Nmr Structures Of Single-chain Insulin" 100.00 57 100.00 100.00 2.77e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sing_chain_Insulin 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 $sing_chain_Insulin 'recombinant technology' . Pichia pastoris . pPICz 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 $sing_chain_Insulin 0.9 mM '[U-100% 13C; U-100% 15N]' H2O 93 % 'natural abundance' H2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 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_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_InsightII _Saveframe_category software _Name InsightII _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure display' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_Time-shared_NOESY_(4D-N15,C13-edited_and_4D-C13,C13-edited_NOESY)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D Time-shared NOESY (4D-N15,C13-edited and 4D-C13,C13-edited 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' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 273 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '4D Time-shared NOESY (4D-N15,C13-edited and 4D-C13,C13-edited NOESY)' 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 'Single-chain Insulin' _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 PHE HA H 4.5200 . . 2 1 1 PHE HB2 H 3.0500 . . 3 1 1 PHE HB3 H 3.0500 . . 4 1 1 PHE HD1 H 7.1200 . . 5 1 1 PHE HD2 H 7.1200 . . 6 1 1 PHE HE1 H 7.1400 . . 7 1 1 PHE HE2 H 7.1400 . . 8 1 1 PHE HZ H 7.2000 . . 9 1 1 PHE CA C 57.5400 . . 10 1 1 PHE CB C 39.2400 . . 11 1 1 PHE CD1 C 131.7700 . . 12 1 1 PHE CD2 C 131.7700 . . 13 1 1 PHE CE1 C 129.9500 . . 14 1 1 PHE CE2 C 129.9500 . . 15 1 1 PHE CZ C 129.8400 . . 16 2 2 VAL H H 7.6400 . . 17 2 2 VAL HA H 4.0020 . . 18 2 2 VAL HB H 1.9480 . . 19 2 2 VAL HG1 H 0.8100 . . 20 2 2 VAL HG2 H 0.8200 . . 21 2 2 VAL CA C 62.2900 . . 22 2 2 VAL CB C 32.6900 . . 23 2 2 VAL CG1 C 21.1700 . . 24 2 2 VAL CG2 C 20.6700 . . 25 2 2 VAL N N 120.1900 . . 26 3 3 ASN H H 8.5400 . . 27 3 3 ASN HA H 4.4980 . . 28 3 3 ASN HB2 H 2.6800 . . 29 3 3 ASN HB3 H 2.8200 . . 30 3 3 ASN HD21 H 7.5700 . . 31 3 3 ASN HD22 H 6.8300 . . 32 3 3 ASN CA C 53.4600 . . 33 3 3 ASN CB C 38.3800 . . 34 3 3 ASN N N 121.6900 . . 35 3 3 ASN ND2 N 112.3300 . . 36 4 4 GLN H H 8.0800 . . 37 4 4 GLN HA H 4.4700 . . 38 4 4 GLN HB2 H 2.0800 . . 39 4 4 GLN HB3 H 1.8500 . . 40 4 4 GLN HG2 H 2.1900 . . 41 4 4 GLN HG3 H 2.1900 . . 42 4 4 GLN HE21 H 7.3700 . . 43 4 4 GLN HE22 H 6.8100 . . 44 4 4 GLN CA C 54.7200 . . 45 4 4 GLN CB C 31.3600 . . 46 4 4 GLN CG C 33.2400 . . 47 4 4 GLN N N 117.3600 . . 48 4 4 GLN NE2 N 112.0400 . . 49 5 5 HIS H H 8.5200 . . 50 5 5 HIS HA H 4.4100 . . 51 5 5 HIS HB2 H 3.1300 . . 52 5 5 HIS HB3 H 3.4600 . . 53 5 5 HIS CA C 57.4100 . . 54 5 5 HIS CB C 28.9300 . . 55 5 5 HIS CD2 C 119.1000 . . 56 5 5 HIS CE1 C 136.6900 . . 57 5 5 HIS N N 119.7300 . . 58 6 6 LEU H H 8.9900 . . 59 6 6 LEU HA H 4.5500 . . 60 6 6 LEU HB2 H 1.7000 . . 61 6 6 LEU HB3 H 0.6900 . . 62 6 6 LEU HG H 1.5750 . . 63 6 6 LEU HD1 H 0.7000 . . 64 6 6 LEU HD2 H 0.8000 . . 65 6 6 LEU CA C 53.7800 . . 66 6 6 LEU CB C 44.8000 . . 67 6 6 LEU CG C 25.6500 . . 68 6 6 LEU CD1 C 23.9800 . . 69 6 6 LEU CD2 C 26.3000 . . 70 6 6 LEU N N 127.1100 . . 71 7 7 CYS H H 8.7300 . . 72 7 7 CYS HA H 4.9400 . . 73 7 7 CYS HB2 H 3.1600 . . 74 7 7 CYS HB3 H 2.9100 . . 75 7 7 CYS CA C 53.7800 . . 76 7 7 CYS CB C 47.7000 . . 77 7 7 CYS N N 119.6200 . . 78 8 8 GLY H H 9.4600 . . 79 8 8 GLY HA2 H 3.9500 . . 80 8 8 GLY HA3 H 3.8200 . . 81 8 8 GLY CA C 46.6100 . . 82 8 8 GLY N N 112.6300 . . 83 9 9 SER HA H 4.0500 . . 84 9 9 SER HB2 H 4.0000 . . 85 9 9 SER HB3 H 3.8800 . . 86 9 9 SER CA C 61.3400 . . 87 9 9 SER CB C 62.5200 . . 88 10 10 ASP H H 7.8900 . . 89 10 10 ASP HA H 4.3400 . . 90 10 10 ASP HB2 H 2.6200 . . 91 10 10 ASP HB3 H 2.9600 . . 92 10 10 ASP CA C 57.0000 . . 93 10 10 ASP CB C 39.8200 . . 94 10 10 ASP N N 120.9000 . . 95 11 11 LEU H H 6.8200 . . 96 11 11 LEU HA H 3.8200 . . 97 11 11 LEU HB2 H 1.7800 . . 98 11 11 LEU HB3 H 1.0800 . . 99 11 11 LEU HG H 1.1700 . . 100 11 11 LEU HD1 H 0.6050 . . 101 11 11 LEU HD2 H 0.7200 . . 102 11 11 LEU CA C 57.4000 . . 103 11 11 LEU CB C 40.3000 . . 104 11 11 LEU CG C 27.0000 . . 105 11 11 LEU CD1 C 22.3300 . . 106 11 11 LEU CD2 C 25.4000 . . 107 11 11 LEU N N 121.4100 . . 108 12 12 VAL H H 6.9200 . . 109 12 12 VAL HA H 3.0800 . . 110 12 12 VAL HB H 1.9900 . . 111 12 12 VAL HG1 H 0.9300 . . 112 12 12 VAL HG2 H 0.7300 . . 113 12 12 VAL CA C 66.7200 . . 114 12 12 VAL CB C 31.6500 . . 115 12 12 VAL CG1 C 21.7100 . . 116 12 12 VAL CG2 C 22.2600 . . 117 12 12 VAL N N 117.3600 . . 118 13 13 GLU H H 7.9200 . . 119 13 13 GLU HA H 4.0200 . . 120 13 13 GLU HB2 H 2.0200 . . 121 13 13 GLU HB3 H 2.0200 . . 122 13 13 GLU HG2 H 2.2700 . . 123 13 13 GLU HG3 H 2.4200 . . 124 13 13 GLU CA C 59.4200 . . 125 13 13 GLU CB C 29.4300 . . 126 13 13 GLU CG C 36.4500 . . 127 13 13 GLU N N 117.1200 . . 128 14 14 ALA H H 7.5100 . . 129 14 14 ALA HA H 3.9400 . . 130 14 14 ALA HB H 1.2300 . . 131 14 14 ALA CA C 55.1700 . . 132 14 14 ALA CB C 18.8200 . . 133 14 14 ALA N N 121.6500 . . 134 15 15 LEU H H 7.8700 . . 135 15 15 LEU HA H 3.6100 . . 136 15 15 LEU HB2 H 0.9000 . . 137 15 15 LEU HB3 H -0.0300 . . 138 15 15 LEU HG H 1.2200 . . 139 15 15 LEU HD1 H 0.1800 . . 140 15 15 LEU HD2 H 0.4800 . . 141 15 15 LEU CA C 57.5700 . . 142 15 15 LEU CB C 40.0300 . . 143 15 15 LEU CG C 26.6900 . . 144 15 15 LEU CD1 C 25.6600 . . 145 15 15 LEU CD2 C 23.9700 . . 146 15 15 LEU N N 118.5400 . . 147 16 16 TYR H H 8.0800 . . 148 16 16 TYR HA H 4.3000 . . 149 16 16 TYR HB2 H 3.1100 . . 150 16 16 TYR HB3 H 3.1100 . . 151 16 16 TYR HD1 H 7.2200 . . 152 16 16 TYR HD2 H 7.2200 . . 153 16 16 TYR HE1 H 6.7800 . . 154 16 16 TYR HE2 H 6.7800 . . 155 16 16 TYR CA C 61.8300 . . 156 16 16 TYR CB C 37.8900 . . 157 16 16 TYR CD1 C 133.2200 . . 158 16 16 TYR CD2 C 133.2200 . . 159 16 16 TYR CE1 C 118.1900 . . 160 16 16 TYR CE2 C 118.1900 . . 161 16 16 TYR N N 119.4700 . . 162 17 17 LEU H H 7.6100 . . 163 17 17 LEU HA H 4.0300 . . 164 17 17 LEU HB2 H 1.8700 . . 165 17 17 LEU HB3 H 1.7300 . . 166 17 17 LEU HG H 1.7500 . . 167 17 17 LEU HD1 H 0.9400 . . 168 17 17 LEU HD2 H 0.9000 . . 169 17 17 LEU CA C 57.6900 . . 170 17 17 LEU CB C 41.9800 . . 171 17 17 LEU CG C 26.9800 . . 172 17 17 LEU CD1 C 24.7800 . . 173 17 17 LEU CD2 C 23.9600 . . 174 17 17 LEU N N 119.7200 . . 175 18 18 VAL H H 8.3800 . . 176 18 18 VAL HA H 3.7300 . . 177 18 18 VAL HB H 1.9200 . . 178 18 18 VAL HG1 H 0.9600 . . 179 18 18 VAL HG2 H 0.8140 . . 180 18 18 VAL CA C 65.5500 . . 181 18 18 VAL CB C 32.7800 . . 182 18 18 VAL CG1 C 22.9900 . . 183 18 18 VAL CG2 C 21.4500 . . 184 18 18 VAL N N 118.0600 . . 185 19 19 CYS H H 8.7600 . . 186 19 19 CYS HA H 4.7700 . . 187 19 19 CYS HB2 H 2.8600 . . 188 19 19 CYS HB3 H 3.2200 . . 189 19 19 CYS CA C 53.9400 . . 190 19 19 CYS CB C 36.4200 . . 191 19 19 CYS N N 115.5800 . . 192 20 20 GLY H H 7.6700 . . 193 20 20 GLY HA2 H 3.9500 . . 194 20 20 GLY HA3 H 3.8100 . . 195 20 20 GLY CA C 46.9000 . . 196 20 20 GLY N N 108.6500 . . 197 21 21 GLU H H 9.1000 . . 198 21 21 GLU HA H 4.1300 . . 199 21 21 GLU HB2 H 2.0000 . . 200 21 21 GLU HB3 H 2.1600 . . 201 21 21 GLU HG2 H 2.3300 . . 202 21 21 GLU HG3 H 2.3300 . . 203 21 21 GLU CA C 57.9700 . . 204 21 21 GLU CB C 29.4800 . . 205 21 21 GLU CG C 36.2800 . . 206 21 21 GLU N N 125.0400 . . 207 22 22 ARG H H 8.0800 . . 208 22 22 ARG HA H 4.1280 . . 209 22 22 ARG HB2 H 2.1500 . . 210 22 22 ARG HB3 H 2.0400 . . 211 22 22 ARG HG2 H 1.8400 . . 212 22 22 ARG HG3 H 1.8400 . . 213 22 22 ARG HD2 H 3.3500 . . 214 22 22 ARG HD3 H 3.2800 . . 215 22 22 ARG CA C 58.1500 . . 216 22 22 ARG CB C 31.2600 . . 217 22 22 ARG CG C 27.2000 . . 218 22 22 ARG CD C 44.2400 . . 219 22 22 ARG N N 118.2400 . . 220 23 23 GLY H H 7.2700 . . 221 23 23 GLY HA2 H 4.0500 . . 222 23 23 GLY HA3 H 3.7900 . . 223 23 23 GLY CA C 44.7400 . . 224 23 23 GLY N N 103.0900 . . 225 24 24 PHE H H 7.5700 . . 226 24 24 PHE HA H 5.0200 . . 227 24 24 PHE HB2 H 3.3200 . . 228 24 24 PHE HB3 H 2.8200 . . 229 24 24 PHE HD1 H 6.6600 . . 230 24 24 PHE HD2 H 6.6600 . . 231 24 24 PHE HE1 H 6.8400 . . 232 24 24 PHE HE2 H 6.8400 . . 233 24 24 PHE HZ H 6.8950 . . 234 24 24 PHE CA C 56.1700 . . 235 24 24 PHE CB C 41.6800 . . 236 24 24 PHE CD1 C 132.4900 . . 237 24 24 PHE CD2 C 132.4900 . . 238 24 24 PHE CE1 C 130.8100 . . 239 24 24 PHE CE2 C 130.8100 . . 240 24 24 PHE CZ C 130.1700 . . 241 24 24 PHE N N 113.8100 . . 242 25 25 PHE H H 8.4300 . . 243 25 25 PHE HA H 4.7750 . . 244 25 25 PHE HB2 H 3.1300 . . 245 25 25 PHE HB3 H 3.1300 . . 246 25 25 PHE HD1 H 7.2200 . . 247 25 25 PHE HD2 H 7.2200 . . 248 25 25 PHE HE1 H 7.2300 . . 249 25 25 PHE HE2 H 7.2300 . . 250 25 25 PHE HZ H 7.2100 . . 251 25 25 PHE CA C 56.7400 . . 252 25 25 PHE CB C 40.3000 . . 253 25 25 PHE CD1 C 132.3900 . . 254 25 25 PHE CD2 C 132.3900 . . 255 25 25 PHE CE1 C 131.3300 . . 256 25 25 PHE CE2 C 131.3300 . . 257 25 25 PHE CZ C 129.9200 . . 258 25 25 PHE N N 118.5400 . . 259 26 26 TYR HA H 4.5700 . . 260 26 26 TYR HB2 H 2.8900 . . 261 26 26 TYR HB3 H 2.8900 . . 262 26 26 TYR HD1 H 6.9100 . . 263 26 26 TYR HD2 H 6.9100 . . 264 26 26 TYR HE1 H 6.6200 . . 265 26 26 TYR HE2 H 6.6200 . . 266 26 26 TYR CA C 58.4700 . . 267 26 26 TYR CB C 40.2600 . . 268 26 26 TYR CD1 C 132.8700 . . 269 26 26 TYR CD2 C 132.8700 . . 270 26 26 TYR CE1 C 117.9400 . . 271 26 26 TYR CE2 C 117.9400 . . 272 27 27 THR H H 7.6000 . . 273 27 27 THR HA H 4.2700 . . 274 27 27 THR HB H 4.0100 . . 275 27 27 THR HG2 H 1.0200 . . 276 27 27 THR CA C 60.9700 . . 277 27 27 THR CB C 70.2300 . . 278 27 27 THR CG2 C 21.6800 . . 279 27 27 THR N N 113.5200 . . 280 28 28 ASP H H 8.4500 . . 281 28 28 ASP HA H 4.7200 . . 282 28 28 ASP HB2 H 2.7400 . . 283 28 28 ASP HB3 H 2.5600 . . 284 28 28 ASP CA C 52.2400 . . 285 28 28 ASP CB C 41.7700 . . 286 28 28 ASP N N 124.0800 . . 287 29 29 PRO HA H 4.3760 . . 288 29 29 PRO HB2 H 2.2300 . . 289 29 29 PRO HB3 H 1.9400 . . 290 29 29 PRO HG2 H 1.9300 . . 291 29 29 PRO HG3 H 1.8600 . . 292 29 29 PRO HD2 H 3.8200 . . 293 29 29 PRO HD3 H 3.8200 . . 294 29 29 PRO CA C 64.3200 . . 295 29 29 PRO CB C 32.2400 . . 296 29 29 PRO CG C 27.1900 . . 297 29 29 PRO CD C 50.9800 . . 298 30 30 THR H H 8.2800 . . 299 30 30 THR HA H 4.2900 . . 300 30 30 THR HB H 4.2500 . . 301 30 30 THR HG2 H 1.1900 . . 302 30 30 THR CA C 62.7500 . . 303 30 30 THR CB C 69.5200 . . 304 30 30 THR CG2 C 21.6600 . . 305 30 30 THR N N 111.3800 . . 306 31 31 GLY H H 8.1400 . . 307 31 31 GLY HA2 H 3.9700 . . 308 31 31 GLY HA3 H 3.9700 . . 309 31 31 GLY CA C 45.5300 . . 310 31 31 GLY N N 110.3600 . . 311 32 32 GLY H H 8.1300 . . 312 32 32 GLY HA2 H 3.9500 . . 313 32 32 GLY HA3 H 4.0100 . . 314 32 32 GLY CA C 45.3600 . . 315 32 32 GLY N N 108.2000 . . 316 33 33 GLY H H 8.2100 . . 317 33 33 GLY HA2 H 4.0600 . . 318 33 33 GLY HA3 H 4.0600 . . 319 33 33 GLY CA C 44.4800 . . 320 33 33 GLY N N 108.8100 . . 321 34 34 PRO HA H 4.2400 . . 322 34 34 PRO HB2 H 2.0200 . . 323 34 34 PRO HB3 H 1.7800 . . 324 34 34 PRO HG2 H 1.9200 . . 325 34 34 PRO HG3 H 1.8700 . . 326 34 34 PRO HD2 H 3.5400 . . 327 34 34 PRO HD3 H 3.5400 . . 328 34 34 PRO CA C 63.1900 . . 329 34 34 PRO CB C 31.9700 . . 330 34 34 PRO CG C 27.4200 . . 331 34 34 PRO CD C 49.6800 . . 332 35 35 ARG H H 8.3200 . . 333 35 35 ARG HA H 4.2200 . . 334 35 35 ARG HB2 H 1.8200 . . 335 35 35 ARG HB3 H 1.8200 . . 336 35 35 ARG HG2 H 1.5900 . . 337 35 35 ARG HG3 H 1.5900 . . 338 35 35 ARG HD2 H 3.0900 . . 339 35 35 ARG HD3 H 3.0100 . . 340 35 35 ARG CA C 56.2500 . . 341 35 35 ARG CB C 30.5700 . . 342 35 35 ARG CG C 26.7500 . . 343 35 35 ARG CD C 43.7300 . . 344 35 35 ARG N N 120.6100 . . 345 36 36 ARG H H 8.4100 . . 346 36 36 ARG HA H 4.1900 . . 347 36 36 ARG HB2 H 1.8200 . . 348 36 36 ARG HB3 H 1.8200 . . 349 36 36 ARG HG2 H 1.6200 . . 350 36 36 ARG HG3 H 1.6500 . . 351 36 36 ARG HD2 H 3.1800 . . 352 36 36 ARG HD3 H 3.1800 . . 353 36 36 ARG CA C 57.1100 . . 354 36 36 ARG CB C 30.5100 . . 355 36 36 ARG CG C 27.0100 . . 356 36 36 ARG CD C 43.6600 . . 357 36 36 ARG N N 121.4900 . . 358 37 37 GLY H H 8.6500 . . 359 37 37 GLY HA2 H 3.9500 . . 360 37 37 GLY HA3 H 4.0200 . . 361 37 37 GLY CA C 46.8500 . . 362 37 37 GLY N N 110.3100 . . 363 38 38 ILE H H 7.5100 . . 364 38 38 ILE HA H 3.8400 . . 365 38 38 ILE HB H 1.4800 . . 366 38 38 ILE HG12 H 0.9500 . . 367 38 38 ILE HG13 H 0.7100 . . 368 38 38 ILE HG2 H 0.6900 . . 369 38 38 ILE HD1 H 0.4200 . . 370 38 38 ILE CA C 63.6800 . . 371 38 38 ILE CB C 38.9400 . . 372 38 38 ILE CG1 C 28.4700 . . 373 38 38 ILE CG2 C 17.1500 . . 374 38 38 ILE CD1 C 14.5200 . . 375 38 38 ILE N N 120.9300 . . 376 39 39 VAL H H 7.9100 . . 377 39 39 VAL HA H 3.4600 . . 378 39 39 VAL HB H 1.9000 . . 379 39 39 VAL HG1 H 0.6400 . . 380 39 39 VAL HG2 H 0.9100 . . 381 39 39 VAL CA C 65.8100 . . 382 39 39 VAL CB C 31.5600 . . 383 39 39 VAL CG1 C 20.9800 . . 384 39 39 VAL CG2 C 22.5100 . . 385 39 39 VAL N N 123.5700 . . 386 40 40 GLU H H 8.1100 . . 387 40 40 GLU HA H 3.8700 . . 388 40 40 GLU HB2 H 2.0200 . . 389 40 40 GLU HB3 H 2.0200 . . 390 40 40 GLU HG2 H 2.2800 . . 391 40 40 GLU HG3 H 2.3700 . . 392 40 40 GLU CA C 59.7300 . . 393 40 40 GLU CB C 29.4900 . . 394 40 40 GLU CG C 36.9400 . . 395 40 40 GLU N N 116.4700 . . 396 41 41 GLN HA H 4.0100 . . 397 41 41 GLN HB2 H 2.0900 . . 398 41 41 GLN HB3 H 2.0300 . . 399 41 41 GLN HG2 H 2.3700 . . 400 41 41 GLN HG3 H 2.4600 . . 401 41 41 GLN HE21 H 7.4400 . . 402 41 41 GLN HE22 H 6.8800 . . 403 41 41 GLN CA C 58.9600 . . 404 41 41 GLN CB C 29.6300 . . 405 41 41 GLN CG C 34.2400 . . 406 41 41 GLN NE2 N 112.0400 . . 407 42 42 CYS HA H 4.3300 . . 408 42 42 CYS HB2 H 2.8600 . . 409 42 42 CYS HB3 H 3.2900 . . 410 42 42 CYS CA C 59.0900 . . 411 42 42 CYS CB C 38.1000 . . 412 43 43 CYS H H 8.1300 . . 413 43 43 CYS HA H 4.7600 . . 414 43 43 CYS HB2 H 3.1200 . . 415 43 43 CYS HB3 H 3.7500 . . 416 43 43 CYS CA C 56.9500 . . 417 43 43 CYS CB C 38.7900 . . 418 43 43 CYS N N 118.3100 . . 419 44 44 HIS HA H 4.5000 . . 420 44 44 HIS HB2 H 3.3400 . . 421 44 44 HIS HB3 H 3.2500 . . 422 44 44 HIS HD2 H 6.8400 . . 423 44 44 HIS CA C 56.8400 . . 424 44 44 HIS CB C 30.2400 . . 425 44 44 HIS CD2 C 118.5000 . . 426 44 44 HIS CE1 C 136.6900 . . 427 45 45 SER H H 7.1600 . . 428 45 45 SER HA H 4.6900 . . 429 45 45 SER HB2 H 4.0400 . . 430 45 45 SER HB3 H 3.8700 . . 431 45 45 SER CA C 56.1300 . . 432 45 45 SER CB C 64.3800 . . 433 45 45 SER N N 114.7000 . . 434 46 46 ILE H H 7.8000 . . 435 46 46 ILE HA H 4.3600 . . 436 46 46 ILE HB H 1.5100 . . 437 46 46 ILE HG12 H 1.0300 . . 438 46 46 ILE HG13 H 0.3800 . . 439 46 46 ILE HG2 H 0.6200 . . 440 46 46 ILE HD1 H 0.4350 . . 441 46 46 ILE CA C 60.0700 . . 442 46 46 ILE CB C 39.0900 . . 443 46 46 ILE CG1 C 27.0800 . . 444 46 46 ILE CG2 C 17.2400 . . 445 46 46 ILE CD1 C 12.4700 . . 446 46 46 ILE N N 117.6500 . . 447 48 48 SER H H 7.1700 . . 448 48 48 SER HA H 4.5900 . . 449 48 48 SER HB2 H 3.9400 . . 450 48 48 SER HB3 H 4.1700 . . 451 48 48 SER CA C 56.5900 . . 452 48 48 SER CB C 65.6700 . . 453 48 48 SER N N 114.0700 . . 454 49 49 LEU H H 8.7700 . . 455 49 49 LEU HA H 3.9300 . . 456 49 49 LEU HB2 H 1.5000 . . 457 49 49 LEU HB3 H 1.5000 . . 458 49 49 LEU HG H 1.5800 . . 459 49 49 LEU HD1 H 0.8200 . . 460 49 49 LEU HD2 H 0.7800 . . 461 49 49 LEU CA C 58.5000 . . 462 49 49 LEU CB C 41.1800 . . 463 49 49 LEU CG C 27.1100 . . 464 49 49 LEU CD1 C 24.4300 . . 465 49 49 LEU CD2 C 24.2000 . . 466 49 49 LEU N N 122.0800 . . 467 50 50 TYR H H 7.7000 . . 468 50 50 TYR HA H 4.2800 . . 469 50 50 TYR HB2 H 2.9200 . . 470 50 50 TYR HB3 H 2.9800 . . 471 50 50 TYR HD1 H 7.0600 . . 472 50 50 TYR HD2 H 7.0600 . . 473 50 50 TYR HE1 H 6.8000 . . 474 50 50 TYR HE2 H 6.8000 . . 475 50 50 TYR CA C 60.0400 . . 476 50 50 TYR CB C 37.7200 . . 477 50 50 TYR CD1 C 133.0500 . . 478 50 50 TYR CD2 C 133.0500 . . 479 50 50 TYR CE1 C 118.3700 . . 480 50 50 TYR CE2 C 118.3700 . . 481 50 50 TYR N N 116.1700 . . 482 51 51 GLN H H 7.5100 . . 483 51 51 GLN HA H 3.8900 . . 484 51 51 GLN HB2 H 2.3200 . . 485 51 51 GLN HB3 H 1.9700 . . 486 51 51 GLN HG2 H 2.1600 . . 487 51 51 GLN HG3 H 2.3400 . . 488 51 51 GLN HE21 H 7.5200 . . 489 51 51 GLN HE22 H 6.9800 . . 490 51 51 GLN CA C 58.4800 . . 491 51 51 GLN CB C 29.2300 . . 492 51 51 GLN CG C 35.3200 . . 493 51 51 GLN N N 118.5400 . . 494 51 51 GLN NE2 N 112.0400 . . 495 52 52 LEU H H 7.8900 . . 496 52 52 LEU HA H 4.0500 . . 497 52 52 LEU HB2 H 1.3700 . . 498 52 52 LEU HB3 H 1.9200 . . 499 52 52 LEU HG H 1.6900 . . 500 52 52 LEU HD1 H 0.7000 . . 501 52 52 LEU HD2 H 0.6800 . . 502 52 52 LEU CA C 58.1700 . . 503 52 52 LEU CB C 42.0300 . . 504 52 52 LEU CG C 27.0000 . . 505 52 52 LEU CD1 C 25.9900 . . 506 52 52 LEU CD2 C 24.7100 . . 507 52 52 LEU N N 119.7200 . . 508 53 53 GLU H H 7.9500 . . 509 53 53 GLU HA H 4.1200 . . 510 53 53 GLU HB2 H 1.9700 . . 511 53 53 GLU HB3 H 2.1500 . . 512 53 53 GLU HG2 H 2.3300 . . 513 53 53 GLU HG3 H 2.3300 . . 514 53 53 GLU CA C 58.1300 . . 515 53 53 GLU CB C 29.2900 . . 516 53 53 GLU CG C 36.4200 . . 517 53 53 GLU N N 115.8800 . . 518 54 54 ASN H H 7.3000 . . 519 54 54 ASN HA H 4.4100 . . 520 54 54 ASN HB2 H 2.5400 . . 521 54 54 ASN HB3 H 2.4600 . . 522 54 54 ASN HD21 H 6.5000 . . 523 54 54 ASN HD22 H 7.1800 . . 524 54 54 ASN CA C 54.8000 . . 525 54 54 ASN CB C 38.7300 . . 526 54 54 ASN N N 116.1400 . . 527 54 54 ASN ND2 N 112.0500 . . 528 55 55 TYR H H 7.9200 . . 529 55 55 TYR HA H 4.3200 . . 530 55 55 TYR HB2 H 3.2700 . . 531 55 55 TYR HB3 H 2.8300 . . 532 55 55 TYR HD1 H 7.2000 . . 533 55 55 TYR HD2 H 7.2000 . . 534 55 55 TYR HE1 H 6.7000 . . 535 55 55 TYR HE2 H 6.7000 . . 536 55 55 TYR CA C 58.9800 . . 537 55 55 TYR CB C 37.9900 . . 538 55 55 TYR CD1 C 133.5200 . . 539 55 55 TYR CD2 C 133.5200 . . 540 55 55 TYR CE1 C 117.7400 . . 541 55 55 TYR CE2 C 117.7400 . . 542 55 55 TYR N N 117.1200 . . 543 56 56 CYS H H 7.3200 . . 544 56 56 CYS HA H 5.0300 . . 545 56 56 CYS HB2 H 2.7900 . . 546 56 56 CYS HB3 H 3.2800 . . 547 56 56 CYS CA C 53.2400 . . 548 56 56 CYS CB C 35.5200 . . 549 56 56 CYS N N 116.1700 . . 550 57 57 ASN H H 8.0700 . . 551 57 57 ASN HA H 4.4300 . . 552 57 57 ASN HB2 H 2.6300 . . 553 57 57 ASN HB3 H 2.7500 . . 554 57 57 ASN HD21 H 7.4300 . . 555 57 57 ASN HD22 H 6.3700 . . 556 57 57 ASN CA C 55.3800 . . 557 57 57 ASN CB C 38.7600 . . 558 57 57 ASN N N 125.6300 . . 559 57 57 ASN ND2 N 112.0300 . . stop_ save_