data_30657 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Heat-Resistant Long-Acting Insulin Analog ; _BMRB_accession_number 30657 _BMRB_flat_file_name bmr30657.str _Entry_type original _Submission_date 2019-08-23 _Accession_date 2019-08-23 _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 Yang Y. . . 2 Weiss M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 342 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-21 original BMRB . stop_ _Original_release_date 2019-10-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Heat-Resistant Long-Acting Insulin Analog ; _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 Weiss M. A. . 2 Yang Y. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 Insulin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 6787.704 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG ERGFFYTPRTEEGSRRSRGI VEQCCRSICSLYQLENYCG ; 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 HIS 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 PRO 29 ARG 30 THR 31 GLU 32 GLU 33 GLY 34 SER 35 ARG 36 ARG 37 SER 38 ARG 39 GLY 40 ILE 41 VAL 42 GLU 43 GLN 44 CYS 45 CYS 46 ARG 47 SER 48 ILE 49 CYS 50 SER 51 LEU 52 TYR 53 GLN 54 LEU 55 GLU 56 ASN 57 TYR 58 CYS 59 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens INS 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_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 15N] insulin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM unlabled Single-chain insulin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 3.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 internal direct . . . 1.0 urea N 15 nitrogen ppm 77 external direct . . . 1.0 stop_ save_ save_chem_shift_reference_2 _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 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 4.1600 . . 2 1 1 PHE HB2 H 3.0700 . . 3 1 1 PHE HB3 H 3.1400 . . 4 1 1 PHE HD1 H 7.1800 . . 5 1 1 PHE HD2 H 7.1800 . . 6 1 1 PHE HE1 H 7.3100 . . 7 1 1 PHE HE2 H 7.3100 . . 8 2 2 VAL H H 7.9900 . . 9 2 2 VAL HA H 4.0050 . . 10 2 2 VAL HB H 1.7780 . . 11 2 2 VAL HG1 H 0.7530 . . 12 2 2 VAL HG2 H 0.8200 . . 13 2 2 VAL N N 125.4600 . . 14 3 3 ASN H H 8.4600 . . 15 3 3 ASN HA H 4.6500 . . 16 3 3 ASN HB2 H 2.6300 . . 17 3 3 ASN HB3 H 2.6300 . . 18 3 3 ASN HD21 H 7.4800 . . 19 3 3 ASN HD22 H 6.8300 . . 20 3 3 ASN N N 124.200 . . 21 3 3 ASN ND2 N 111.4700 . . 22 4 4 GLN H H 8.4500 . . 23 4 4 GLN HA H 4.4600 . . 24 4 4 GLN HB2 H 2.0000 . . 25 4 4 GLN HB3 H 1.9000 . . 26 4 4 GLN HG2 H 2.1600 . . 27 4 4 GLN HG3 H 2.2500 . . 28 4 4 GLN HE21 H 7.3500 . . 29 4 4 GLN HE22 H 6.7700 . . 30 4 4 GLN N N 120.1500 . . 31 4 4 GLN NE2 N 112.0800 . . 32 5 5 HIS H H 8.7200 . . 33 5 5 HIS HA H 4.3400 . . 34 5 5 HIS HB2 H 3.2000 . . 35 5 5 HIS HB3 H 3.5000 . . 36 5 5 HIS HD2 H 8.5600 . . 37 5 5 HIS HE1 H 7.3000 . . 38 5 5 HIS N N 119.5000 . . 39 6 6 LEU H H 9.0600 . . 40 6 6 LEU HA H 4.4500 . . 41 6 6 LEU HB2 H 0.6800 . . 42 6 6 LEU HB3 H 1.7460 . . 43 6 6 LEU HG H 1.5500 . . 44 6 6 LEU HD1 H 0.8400 . . 45 6 6 LEU HD2 H 0.6260 . . 46 6 6 LEU N N 127.4300 . . 47 7 7 CYS H H 8.3800 . . 48 7 7 CYS HA H 4.9900 . . 49 7 7 CYS HB2 H 3.2000 . . 50 7 7 CYS HB3 H 2.8800 . . 51 7 7 CYS N N 118.9000 . . 52 8 8 GLY H H 9.6200 . . 53 8 8 GLY HA2 H 3.8800 . . 54 8 8 GLY HA3 H 3.8200 . . 55 8 8 GLY N N 113.3200 . . 56 9 9 SER H H 8.8800 . . 57 9 9 SER HA H 2.9900 . . 58 9 9 SER HB2 H 3.5800 . . 59 9 9 SER HB3 H 3.4800 . . 60 9 9 SER N N 122.3000 . . 61 10 10 HIS H H 7.6900 . . 62 10 10 HIS HA H 4.3000 . . 63 10 10 HIS HB2 H 3.1600 . . 64 10 10 HIS HB3 H 3.4400 . . 65 10 10 HIS HD2 H 8.5600 . . 66 10 10 HIS HE1 H 7.3800 . . 67 10 10 HIS N N 118.4000 . . 68 11 11 LEU H H 6.8100 . . 69 11 11 LEU HA H 3.8900 . . 70 11 11 LEU HB2 H 1.8200 . . 71 11 11 LEU HB3 H 1.1100 . . 72 11 11 LEU HG H 1.1700 . . 73 11 11 LEU HD1 H 0.6900 . . 74 11 11 LEU HD2 H 0.7200 . . 75 11 11 LEU N N 121.4400 . . 76 12 12 VAL H H 6.6800 . . 77 12 12 VAL HA H 3.2700 . . 78 12 12 VAL HB H 1.7600 . . 79 12 12 VAL HG1 H 0.4600 . . 80 12 12 VAL HG2 H 0.3600 . . 81 12 12 VAL N N 113.1000 . . 82 13 13 GLU H H 7.5700 . . 83 13 13 GLU HA H 3.8500 . . 84 13 13 GLU HB2 H 1.9800 . . 85 13 13 GLU HB3 H 1.9000 . . 86 13 13 GLU HG2 H 2.3000 . . 87 13 13 GLU HG3 H 2.4100 . . 88 13 13 GLU N N 118.5100 . . 89 14 14 ALA H H 7.4000 . . 90 14 14 ALA HA H 4.0700 . . 91 14 14 ALA HB H 1.3960 . . 92 14 14 ALA N N 121.5400 . . 93 15 15 LEU H H 7.7200 . . 94 15 15 LEU HA H 3.5500 . . 95 15 15 LEU HB2 H 0.7300 . . 96 15 15 LEU HB3 H -0.0470 . . 97 15 15 LEU HG H 1.2800 . . 98 15 15 LEU HD1 H 0.4800 . . 99 15 15 LEU HD2 H 0.6400 . . 100 15 15 LEU N N 117.8600 . . 101 16 16 TYR H H 7.7000 . . 102 16 16 TYR HA H 4.1100 . . 103 16 16 TYR HB2 H 2.8900 . . 104 16 16 TYR HB3 H 2.9500 . . 105 16 16 TYR HD1 H 7.2200 . . 106 16 16 TYR HD2 H 7.2200 . . 107 16 16 TYR HE1 H 6.7800 . . 108 16 16 TYR HE2 H 6.7800 . . 109 16 16 TYR N N 118.8200 . . 110 17 17 LEU H H 7.7300 . . 111 17 17 LEU HA H 3.8000 . . 112 17 17 LEU HB2 H 1.8800 . . 113 17 17 LEU HB3 H 1.8300 . . 114 17 17 LEU HG H 1.5400 . . 115 17 17 LEU HD1 H 0.8800 . . 116 17 17 LEU HD2 H 0.9000 . . 117 17 17 LEU N N 119.8500 . . 118 18 18 VAL H H 8.6600 . . 119 18 18 VAL HA H 3.7300 . . 120 18 18 VAL HB H 1.9900 . . 121 18 18 VAL HG1 H 0.9300 . . 122 18 18 VAL HG2 H 0.7900 . . 123 18 18 VAL N N 117.6200 . . 124 19 19 CYS H H 8.5800 . . 125 19 19 CYS HA H 4.7100 . . 126 19 19 CYS HB2 H 2.8600 . . 127 19 19 CYS HB3 H 3.2900 . . 128 19 19 CYS N N 116.3300 . . 129 20 20 GLY H H 7.3100 . . 130 20 20 GLY HA2 H 3.8900 . . 131 20 20 GLY HA3 H 3.7900 . . 132 20 20 GLY N N 107.5500 . . 133 21 21 GLU H H 9.1500 . . 134 21 21 GLU HA H 4.1000 . . 135 21 21 GLU HB2 H 2.1800 . . 136 21 21 GLU HB3 H 2.0100 . . 137 21 21 GLU HG2 H 2.4500 . . 138 21 21 GLU HG3 H 2.4000 . . 139 21 21 GLU N N 125.4300 . . 140 22 22 ARG H H 7.9400 . . 141 22 22 ARG HA H 4.0800 . . 142 22 22 ARG HB2 H 2.1500 . . 143 22 22 ARG HB3 H 2.0000 . . 144 22 22 ARG HG2 H 1.9300 . . 145 22 22 ARG HG3 H 1.7900 . . 146 22 22 ARG HD2 H 3.3100 . . 147 22 22 ARG HD3 H 3.3100 . . 148 22 22 ARG N N 116.6300 . . 149 23 23 GLY H H 7.5600 . . 150 23 23 GLY HA2 H 4.6500 . . 151 23 23 GLY HA3 H 3.7600 . . 152 23 23 GLY N N 102.5300 . . 153 24 24 PHE H H 8.7400 . . 154 24 24 PHE HA H 5.4600 . . 155 24 24 PHE HB2 H 3.1700 . . 156 24 24 PHE HB3 H 2.9800 . . 157 24 24 PHE HD1 H 6.9400 . . 158 24 24 PHE HD2 H 6.9400 . . 159 24 24 PHE HE1 H 6.8200 . . 160 24 24 PHE HE2 H 6.8200 . . 161 24 24 PHE HZ H 7.0240 . . 162 24 24 PHE N N 112.7600 . . 163 25 25 PHE H H 8.5900 . . 164 25 25 PHE HA H 4.9800 . . 165 25 25 PHE HB2 H 2.9900 . . 166 25 25 PHE HB3 H 2.9300 . . 167 25 25 PHE HD1 H 6.9400 . . 168 25 25 PHE HD2 H 6.9400 . . 169 25 25 PHE HE1 H 7.0700 . . 170 25 25 PHE HE2 H 7.0700 . . 171 25 25 PHE N N 118.1600 . . 172 26 26 TYR H H 8.4900 . . 173 26 26 TYR HA H 4.6400 . . 174 26 26 TYR HB2 H 2.6300 . . 175 26 26 TYR HB3 H 2.6300 . . 176 26 26 TYR HD1 H 7.1300 . . 177 26 26 TYR HD2 H 7.1300 . . 178 26 26 TYR HE1 H 6.8400 . . 179 26 26 TYR HE2 H 6.8400 . . 180 26 26 TYR N N 124.1900 . . 181 27 27 THR H H 8.1000 . . 182 27 27 THR HA H 4.4900 . . 183 27 27 THR HB H 4.0400 . . 184 27 27 THR HG2 H 1.0800 . . 185 27 27 THR N N 119.3300 . . 186 28 28 PRO HA H 4.1200 . . 187 28 28 PRO HB2 H 2.0000 . . 188 28 28 PRO HB3 H 2.0000 . . 189 28 28 PRO HG2 H 1.8400 . . 190 28 28 PRO HG3 H 1.7400 . . 191 28 28 PRO HD2 H 3.4500 . . 192 28 28 PRO HD3 H 2.3200 . . 193 29 29 ARG H H 8.3400 . . 194 29 29 ARG HA H 4.4000 . . 195 29 29 ARG HB2 H 1.8800 . . 196 29 29 ARG HB3 H 1.8800 . . 197 29 29 ARG HG2 H 1.6000 . . 198 29 29 ARG HG3 H 1.7600 . . 199 29 29 ARG HD2 H 3.0900 . . 200 29 29 ARG HD3 H 3.0100 . . 201 29 29 ARG N N 121.930 . . 202 30 30 THR H H 8.2000 . . 203 30 30 THR HA H 4.2900 . . 204 30 30 THR HB H 4.1700 . . 205 30 30 THR HG2 H 1.1600 . . 206 30 30 THR N N 116.1600 . . 207 31 31 GLU H H 8.4200 . . 208 31 31 GLU HA H 4.3000 . . 209 31 31 GLU HB2 H 1.9800 . . 210 31 31 GLU HB3 H 1.9800 . . 211 31 31 GLU HG2 H 2.3800 . . 212 31 31 GLU HG3 H 2.3800 . . 213 31 31 GLU N N 121.6300 . . 214 32 32 GLU H H 8.3200 . . 215 32 32 GLU HA H 4.3100 . . 216 32 32 GLU HB2 H 1.9100 . . 217 32 32 GLU HB3 H 2.0300 . . 218 32 32 GLU HG2 H 2.3600 . . 219 32 32 GLU HG3 H 2.3600 . . 220 32 32 GLU N N 122.1800 . . 221 33 33 GLY H H 8.5400 . . 222 33 33 GLY HA2 H 3.8700 . . 223 33 33 GLY HA3 H 4.0300 . . 224 33 33 GLY N N 110.4100 . . 225 34 34 SER H H 8.2700 . . 226 34 34 SER HA H 4.3800 . . 227 34 34 SER HB2 H 3.9200 . . 228 34 34 SER HB3 H 3.8500 . . 229 34 34 SER N N 116.2100 . . 230 35 35 ARG H H 8.3400 . . 231 35 35 ARG HA H 4.3000 . . 232 35 35 ARG HB2 H 1.8800 . . 233 35 35 ARG HB3 H 1.7500 . . 234 35 35 ARG HG2 H 1.5700 . . 235 35 35 ARG HG3 H 1.6300 . . 236 35 35 ARG HD2 H 3.1300 . . 237 35 35 ARG HD3 H 3.1300 . . 238 35 35 ARG N N 121.7700 . . 239 36 36 ARG H H 8.1400 . . 240 36 36 ARG HA H 4.2700 . . 241 36 36 ARG HB2 H 1.8400 . . 242 36 36 ARG HB3 H 1.7400 . . 243 36 36 ARG HG2 H 1.5300 . . 244 36 36 ARG HG3 H 1.5800 . . 245 36 36 ARG HD2 H 3.1380 . . 246 36 36 ARG HD3 H 3.1380 . . 247 36 36 ARG N N 120.2200 . . 248 37 37 SER H H 8.1000 . . 249 37 37 SER HA H 4.4200 . . 250 37 37 SER HB2 H 3.8400 . . 251 37 37 SER HB3 H 3.8600 . . 252 37 37 SER N N 115.7200 . . 253 38 38 ARG H H 8.1900 . . 254 38 38 ARG HA H 4.4000 . . 255 38 38 ARG HB2 H 1.8400 . . 256 38 38 ARG HB3 H 1.7800 . . 257 38 38 ARG HG2 H 1.5500 . . 258 38 38 ARG HG3 H 1.6400 . . 259 38 38 ARG HD2 H 3.1800 . . 260 38 38 ARG HD3 H 3.1800 . . 261 38 38 ARG N N 120.1100 . . 262 39 39 GLY H H 8.4000 . . 263 39 39 GLY HA2 H 3.9500 . . 264 39 39 GLY HA3 H 4.1000 . . 265 39 39 GLY N N 110.5500 . . 266 40 40 ILE HA H 3.7100 . . 267 40 40 ILE HB H 1.8200 . . 268 40 40 ILE HG12 H 1.2300 . . 269 40 40 ILE HG13 H 1.8100 . . 270 40 40 ILE HG2 H 0.6700 . . 271 40 40 ILE HD1 H 0.4500 . . 272 41 41 VAL H H 8.1100 . . 273 41 41 VAL HA H 3.5600 . . 274 41 41 VAL HB H 2.0100 . . 275 41 41 VAL HG1 H 0.9200 . . 276 41 41 VAL HG2 H 1.0070 . . 277 41 41 VAL N N 123.5600 . . 278 42 42 GLU H H 8.4600 . . 279 42 42 GLU HA H 4.3900 . . 280 42 42 GLU HB2 H 2.0900 . . 281 42 42 GLU HB3 H 1.9400 . . 282 42 42 GLU HG2 H 2.3600 . . 283 42 42 GLU HG3 H 2.3600 . . 284 42 42 GLU N N 123.1500 . . 285 43 43 GLN H H 8.3000 . . 286 43 43 GLN HA H 3.9600 . . 287 43 43 GLN HB2 H 2.0900 . . 288 43 43 GLN HB3 H 1.9400 . . 289 43 43 GLN HG2 H 2.3000 . . 290 43 43 GLN HG3 H 2.4300 . . 291 43 43 GLN HE21 H 7.4100 . . 292 43 43 GLN HE22 H 6.8900 . . 293 43 43 GLN N N 121.5400 . . 294 43 43 GLN NE2 N 111.9100 . . 295 44 44 CYS H H 8.3450 . . 296 44 44 CYS HA H 4.9300 . . 297 44 44 CYS HB2 H 3.2700 . . 298 44 44 CYS HB3 H 2.8500 . . 299 44 44 CYS N N 109.6200 . . 300 45 45 CYS H H 7.9800 . . 301 45 45 CYS HA H 4.8560 . . 302 45 45 CYS HB2 H 3.4000 . . 303 45 45 CYS HB3 H 3.8600 . . 304 45 45 CYS N N 118.0700 . . 305 46 46 ARG H H 8.2400 . . 306 46 46 ARG HA H 4.0500 . . 307 46 46 ARG HB2 H 2.0000 . . 308 46 46 ARG HB3 H 2.1500 . . 309 46 46 ARG HG2 H 1.5600 . . 310 46 46 ARG HG3 H 1.6800 . . 311 46 46 ARG HD2 H 3.1500 . . 312 46 46 ARG HD3 H 3.1500 . . 313 46 46 ARG N N 118.9700 . . 314 47 47 SER H H 7.0700 . . 315 47 47 SER HA H 4.7400 . . 316 47 47 SER HB2 H 4.0650 . . 317 47 47 SER HB3 H 3.8650 . . 318 47 47 SER N N 114.6300 . . 319 48 48 ILE H H 7.7800 . . 320 48 48 ILE HA H 4.3100 . . 321 48 48 ILE HB H 1.4750 . . 322 48 48 ILE HG12 H 0.2100 . . 323 48 48 ILE HG13 H 0.9600 . . 324 48 48 ILE HG2 H 0.5700 . . 325 48 48 ILE HD1 H 0.4040 . . 326 48 48 ILE N N 117.5800 . . 327 49 49 CYS HA H 4.9800 . . 328 49 49 CYS HB2 H 3.2300 . . 329 49 49 CYS HB3 H 2.3400 . . 330 50 50 SER H H 8.6600 . . 331 50 50 SER HA H 4.5400 . . 332 50 50 SER HB2 H 3.9600 . . 333 50 50 SER HB3 H 4.2400 . . 334 50 50 SER N N 117.2700 . . 335 51 51 LEU H H 8.6000 . . 336 51 51 LEU HA H 3.6500 . . 337 51 51 LEU HB2 H 1.2700 . . 338 51 51 LEU HB3 H 1.1200 . . 339 51 51 LEU HG H 1.2700 . . 340 51 51 LEU HD1 H 0.7870 . . 341 51 51 LEU HD2 H 0.6750 . . 342 51 51 LEU N N 122.1000 . . 343 52 52 TYR H H 7.5000 . . 344 52 52 TYR HA H 4.1100 . . 345 52 52 TYR HB2 H 2.8900 . . 346 52 52 TYR HB3 H 2.9400 . . 347 52 52 TYR HD1 H 7.0100 . . 348 52 52 TYR HD2 H 7.0100 . . 349 52 52 TYR HE1 H 6.8200 . . 350 52 52 TYR HE2 H 6.8200 . . 351 52 52 TYR N N 115.4400 . . 352 53 53 GLN H H 7.5100 . . 353 53 53 GLN HA H 3.9300 . . 354 53 53 GLN HB2 H 2.1000 . . 355 53 53 GLN HB3 H 1.9900 . . 356 53 53 GLN HG2 H 2.3000 . . 357 53 53 GLN HG3 H 2.4000 . . 358 53 53 GLN HE21 H 7.5400 . . 359 53 53 GLN HE22 H 7.0000 . . 360 53 53 GLN N N 118.1300 . . 361 53 53 GLN NE2 N 112.0800 . . 362 54 54 LEU H H 8.0300 . . 363 54 54 LEU HA H 4.1200 . . 364 54 54 LEU HB2 H 1.4800 . . 365 54 54 LEU HB3 H 1.8800 . . 366 54 54 LEU HG H 1.4800 . . 367 54 54 LEU HD1 H 0.7900 . . 368 54 54 LEU HD2 H 0.7400 . . 369 54 54 LEU N N 120.6000 . . 370 55 55 GLU H H 8.0100 . . 371 55 55 GLU HA H 4.3900 . . 372 55 55 GLU HB2 H 2.0600 . . 373 55 55 GLU HB3 H 2.3300 . . 374 55 55 GLU HG2 H 2.2400 . . 375 55 55 GLU HG3 H 2.5600 . . 376 55 55 GLU N N 113.3700 . . 377 56 56 ASN H H 7.3200 . . 378 56 56 ASN HA H 4.4400 . . 379 56 56 ASN HB2 H 2.3800 . . 380 56 56 ASN HB3 H 2.5600 . . 381 56 56 ASN HD21 H 6.6000 . . 382 56 56 ASN HD22 H 7.0800 . . 383 56 56 ASN N N 117.6500 . . 384 56 56 ASN ND2 N 111.9000 . . 385 57 57 TYR H H 7.8700 . . 386 57 57 TYR HA H 4.4500 . . 387 57 57 TYR HB2 H 3.5600 . . 388 57 57 TYR HB3 H 2.8700 . . 389 57 57 TYR HD1 H 7.3200 . . 390 57 57 TYR HD2 H 7.3200 . . 391 57 57 TYR HE1 H 6.7600 . . 392 57 57 TYR HE2 H 6.7600 . . 393 57 57 TYR N N 117.3400 . . 394 58 58 CYS H H 7.2600 . . 395 58 58 CYS HA H 5.4400 . . 396 58 58 CYS HB2 H 2.8500 . . 397 58 58 CYS HB3 H 3.2900 . . 398 58 58 CYS N N 115.1800 . . 399 59 59 GLY H H 8.2000 . . 400 59 59 GLY HA2 H 3.9800 . . 401 59 59 GLY HA3 H 3.9800 . . 402 59 59 GLY N N 112.6700 . . stop_ save_