data_30314 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Dynamics of an Ultra-Stable Single-Chain Insulin Analog STUDIES OF AN ENGINEERED MONOMER AND IMPLICATIONS FOR RECEPTOR BINDING ; _BMRB_accession_number 30314 _BMRB_flat_file_name bmr30314.str _Entry_type original _Submission_date 2017-06-29 _Accession_date 2017-06-29 _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 Glidden M. D. . 2 Yang Y. . . 3 Wickramasinghe N. P. . 4 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" 245 "13C chemical shifts" 205 "15N chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-08 original BMRB . stop_ _Original_release_date 2017-07-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and Dynamics of an Ultra-Stable Single-Chain Insulin Analog STUDIES OF AN ENGINEERED MONOMER AND IMPLICATIONS FOR RECEPTOR BINDING ; _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 Glidden M. D. . 2 Yang Y. . . 3 Smith N. . . 4 Phillips N. B. . 5 Wickramasinghe N. P. . 6 Ismail-Beigi F. . . 7 Lawrence M. C. . 8 Smith B. J. . 9 Weiss M. A. . 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 Insulin _Molecular_mass 6515.308 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; FVNQHLCGSHLVEALYLVCG ERGFFYTDPTEEGPRRGIVE QCCHSICSLEQLENYCN ; 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 ASP 29 PRO 30 THR 31 GLU 32 GLU 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 GLU 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 . 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-13C; U-15N] Single chain insulin SCI-b, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address BRUNGER . . stop_ loop_ _Task refinement 'structure solution' 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_4D_Time-shared_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D Time-shared NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCC-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH' _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 7.4 . 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 C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '4D Time-shared NOESY' '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N TOCSY' '3D H(CCO)NH' '3D HCC-TOCSY' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '3D (H)CC(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _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 3.990 . . 2 1 1 PHE HB2 H 3.070 . . 3 1 1 PHE HB3 H 3.070 . . 4 1 1 PHE HZ H 7.347 . . 5 1 1 PHE CA C 58.007 . . 6 1 1 PHE CB C 41.117 . . 7 1 1 PHE CZ C 131.200 . . 8 2 2 VAL HA H 4.059 . . 9 2 2 VAL HB H 1.939 . . 10 2 2 VAL HG1 H 0.848 . . 11 2 2 VAL HG2 H 0.848 . . 12 2 2 VAL C C 174.869 . . 13 2 2 VAL CA C 61.740 . . 14 2 2 VAL CB C 32.509 . . 15 2 2 VAL CG1 C 20.586 . . 16 2 2 VAL CG2 C 20.586 . . 17 3 3 ASN H H 8.572 . . 18 3 3 ASN HA H 4.645 . . 19 3 3 ASN HB2 H 2.812 . . 20 3 3 ASN C C 173.757 . . 21 3 3 ASN CA C 53.285 . . 22 3 3 ASN CB C 37.984 . . 23 3 3 ASN N N 122.295 . . 24 3 3 ASN ND2 N 111.640 . . 25 4 4 GLN H H 8.147 . . 26 4 4 GLN HA H 4.573 . . 27 4 4 GLN HB2 H 2.082 . . 28 4 4 GLN HB3 H 2.007 . . 29 4 4 GLN HG2 H 2.236 . . 30 4 4 GLN HE21 H 7.380 . . 31 4 4 GLN HE22 H 6.796 . . 32 4 4 GLN C C 174.584 . . 33 4 4 GLN CA C 54.322 . . 34 4 4 GLN CB C 31.193 . . 35 4 4 GLN CG C 32.619 . . 36 4 4 GLN N N 117.776 . . 37 4 4 GLN NE2 N 111.668 . . 38 5 5 HIS H H 8.473 . . 39 5 5 HIS HA H 4.389 . . 40 5 5 HIS HB2 H 3.123 . . 41 5 5 HIS HB3 H 3.503 . . 42 5 5 HIS C C 174.654 . . 43 5 5 HIS CA C 57.968 . . 44 5 5 HIS CB C 28.986 . . 45 5 5 HIS N N 120.442 . . 46 6 6 LEU H H 9.050 . . 47 6 6 LEU HA H 4.618 . . 48 6 6 LEU HB2 H 1.820 . . 49 6 6 LEU HB3 H 0.840 . . 50 6 6 LEU HG H 1.715 . . 51 6 6 LEU HD1 H 0.811 . . 52 6 6 LEU HD2 H 0.949 . . 53 6 6 LEU C C 174.727 . . 54 6 6 LEU CA C 53.634 . . 55 6 6 LEU CB C 44.768 . . 56 6 6 LEU CG C 25.318 . . 57 6 6 LEU CD1 C 23.726 . . 58 6 6 LEU CD2 C 26.232 . . 59 6 6 LEU N N 126.976 . . 60 7 7 CYS HA H 5.034 . . 61 7 7 CYS HB2 H 3.288 . . 62 7 7 CYS HB3 H 3.008 . . 63 8 8 GLY H H 9.517 . . 64 8 8 GLY HA2 H 4.052 . . 65 8 8 GLY HA3 H 3.944 . . 66 8 8 GLY CA C 46.518 . . 67 8 8 GLY N N 112.470 . . 68 9 9 SER HA H 4.140 . . 69 9 9 SER HB2 H 4.054 . . 70 9 9 SER HB3 H 3.937 . . 71 9 9 SER C C 175.527 . . 72 9 9 SER CA C 61.042 . . 73 9 9 SER CB C 62.086 . . 74 10 10 HIS H H 7.768 . . 75 10 10 HIS HA H 4.507 . . 76 10 10 HIS HB2 H 3.438 . . 77 10 10 HIS HB3 H 3.239 . . 78 10 10 HIS C C 177.859 . . 79 10 10 HIS CA C 57.975 . . 80 10 10 HIS CB C 29.700 . . 81 10 10 HIS N N 119.897 . . 82 11 11 LEU H H 6.967 . . 83 11 11 LEU HA H 4.013 . . 84 11 11 LEU HB2 H 1.890 . . 85 11 11 LEU HB3 H 1.232 . . 86 11 11 LEU HG H 1.228 . . 87 11 11 LEU HD1 H 0.694 . . 88 11 11 LEU HD2 H 0.741 . . 89 11 11 LEU C C 176.599 . . 90 11 11 LEU CA C 57.436 . . 91 11 11 LEU CB C 39.992 . . 92 11 11 LEU CG C 26.875 . . 93 11 11 LEU CD1 C 22.176 . . 94 11 11 LEU CD2 C 25.047 . . 95 11 11 LEU N N 120.791 . . 96 12 12 VAL H H 6.975 . . 97 12 12 VAL HA H 3.215 . . 98 12 12 VAL HB H 2.116 . . 99 12 12 VAL HG1 H 1.051 . . 100 12 12 VAL HG2 H 0.932 . . 101 12 12 VAL C C 177.066 . . 102 12 12 VAL CA C 66.520 . . 103 12 12 VAL CB C 31.316 . . 104 12 12 VAL CG1 C 21.357 . . 105 12 12 VAL CG2 C 22.088 . . 106 12 12 VAL N N 117.262 . . 107 13 13 GLU H H 7.895 . . 108 13 13 GLU HA H 4.121 . . 109 13 13 GLU HB2 H 2.144 . . 110 13 13 GLU C C 178.827 . . 111 13 13 GLU CA C 59.265 . . 112 13 13 GLU CB C 29.394 . . 113 13 13 GLU CG C 36.192 . . 114 13 13 GLU N N 116.843 . . 115 14 14 ALA H H 7.555 . . 116 14 14 ALA HA H 4.128 . . 117 14 14 ALA HB H 1.461 . . 118 14 14 ALA C C 179.134 . . 119 14 14 ALA CA C 54.921 . . 120 14 14 ALA CB C 18.742 . . 121 14 14 ALA N N 121.171 . . 122 15 15 LEU H H 7.973 . . 123 15 15 LEU HA H 3.759 . . 124 15 15 LEU HB2 H 0.993 . . 125 15 15 LEU HB3 H 0.172 . . 126 15 15 LEU HG H 1.350 . . 127 15 15 LEU HD1 H 0.246 . . 128 15 15 LEU HD2 H 0.593 . . 129 15 15 LEU C C 178.936 . . 130 15 15 LEU CA C 57.354 . . 131 15 15 LEU CB C 39.837 . . 132 15 15 LEU CG C 26.219 . . 133 15 15 LEU CD1 C 25.395 . . 134 15 15 LEU CD2 C 23.514 . . 135 15 15 LEU N N 118.343 . . 136 16 16 TYR H H 8.095 . . 137 16 16 TYR HA H 4.440 . . 138 16 16 TYR HB2 H 3.217 . . 139 16 16 TYR C C 179.284 . . 140 16 16 TYR CA C 61.703 . . 141 16 16 TYR CB C 37.706 . . 142 16 16 TYR CD1 C 133.029 . . 143 16 16 TYR CD2 C 133.029 . . 144 16 16 TYR CE1 C 117.981 . . 145 16 16 TYR CE2 C 117.981 . . 146 16 16 TYR N N 119.165 . . 147 17 17 LEU H H 7.543 . . 148 17 17 LEU HA H 4.161 . . 149 17 17 LEU HB2 H 1.995 . . 150 17 17 LEU HB3 H 1.791 . . 151 17 17 LEU HG H 1.861 . . 152 17 17 LEU HD1 H 0.984 . . 153 17 17 LEU HD2 H 1.028 . . 154 17 17 LEU C C 178.986 . . 155 17 17 LEU CA C 57.420 . . 156 17 17 LEU CB C 41.856 . . 157 17 17 LEU CG C 26.724 . . 158 17 17 LEU CD1 C 23.755 . . 159 17 17 LEU CD2 C 24.544 . . 160 17 17 LEU N N 119.387 . . 161 18 18 VAL H H 8.436 . . 162 18 18 VAL HA H 3.798 . . 163 18 18 VAL HB H 2.013 . . 164 18 18 VAL HG1 H 1.037 . . 165 18 18 VAL HG2 H 0.911 . . 166 18 18 VAL C C 177.846 . . 167 18 18 VAL CA C 65.361 . . 168 18 18 VAL CB C 32.594 . . 169 18 18 VAL CG1 C 22.625 . . 170 18 18 VAL CG2 C 21.200 . . 171 18 18 VAL N N 118.017 . . 172 19 19 CYS HA H 4.854 . . 173 19 19 CYS HB2 H 2.972 . . 174 19 19 CYS HB3 H 3.334 . . 175 20 20 GLY H H 7.668 . . 176 20 20 GLY HA2 H 4.052 . . 177 20 20 GLY HA3 H 3.926 . . 178 20 20 GLY C C 175.727 . . 179 20 20 GLY CA C 46.660 . . 180 20 20 GLY N N 108.488 . . 181 21 21 GLU H H 9.151 . . 182 21 21 GLU HA H 4.233 . . 183 21 21 GLU HB2 H 2.142 . . 184 21 21 GLU HB3 H 2.217 . . 185 21 21 GLU C C 177.194 . . 186 21 21 GLU CA C 57.818 . . 187 21 21 GLU CB C 29.230 . . 188 21 21 GLU CG C 36.158 . . 189 21 21 GLU N N 124.869 . . 190 22 22 ARG H H 8.112 . . 191 22 22 ARG HA H 4.219 . . 192 22 22 ARG HB2 H 2.161 . . 193 22 22 ARG HG2 H 1.931 . . 194 22 22 ARG HG3 H 1.931 . . 195 22 22 ARG HD2 H 3.427 . . 196 22 22 ARG HD3 H 3.379 . . 197 22 22 ARG C C 178.147 . . 198 22 22 ARG CA C 57.963 . . 199 22 22 ARG CB C 30.901 . . 200 22 22 ARG CG C 26.736 . . 201 22 22 ARG CD C 43.986 . . 202 22 22 ARG N N 118.021 . . 203 23 23 GLY H H 7.309 . . 204 23 23 GLY HA2 H 4.165 . . 205 23 23 GLY HA3 H 3.863 . . 206 23 23 GLY C C 171.206 . . 207 23 23 GLY CA C 44.415 . . 208 23 23 GLY N N 103.034 . . 209 24 24 PHE HA H 5.172 . . 210 24 24 PHE HB2 H 3.403 . . 211 24 24 PHE HB3 H 2.974 . . 212 24 24 PHE CA C 55.924 . . 213 24 24 PHE CB C 41.565 . . 214 25 25 PHE HA H 4.872 . . 215 25 25 PHE HB2 H 3.221 . . 216 25 25 PHE HB3 H 3.221 . . 217 25 25 PHE HZ H 7.310 . . 218 25 25 PHE CA C 56.730 . . 219 25 25 PHE CB C 40.233 . . 220 25 25 PHE CZ C 129.653 . . 221 26 26 TYR H H 8.135 . . 222 26 26 TYR HA H 4.635 . . 223 26 26 TYR HB2 H 2.965 . . 224 26 26 TYR C C 174.417 . . 225 26 26 TYR CA C 58.205 . . 226 26 26 TYR CB C 39.627 . . 227 26 26 TYR CD1 C 132.543 . . 228 26 26 TYR CD2 C 132.543 . . 229 26 26 TYR CE1 C 117.853 . . 230 26 26 TYR CE2 C 117.853 . . 231 26 26 TYR N N 121.987 . . 232 27 27 THR H H 7.585 . . 233 27 27 THR HA H 4.356 . . 234 27 27 THR HB H 4.104 . . 235 27 27 THR HG2 H 1.157 . . 236 27 27 THR C C 172.779 . . 237 27 27 THR CA C 60.795 . . 238 27 27 THR CB C 70.108 . . 239 27 27 THR CG2 C 21.349 . . 240 27 27 THR N N 115.782 . . 241 28 28 ASP H H 8.387 . . 242 28 28 ASP HA H 4.847 . . 243 28 28 ASP HB2 H 2.844 . . 244 28 28 ASP HB3 H 2.651 . . 245 28 28 ASP CA C 52.048 . . 246 28 28 ASP CB C 41.399 . . 247 28 28 ASP N N 124.119 . . 248 29 29 PRO HA H 4.532 . . 249 29 29 PRO HG2 H 2.068 . . 250 29 29 PRO HG3 H 2.068 . . 251 29 29 PRO HD2 H 3.911 . . 252 29 29 PRO C C 177.077 . . 253 29 29 PRO CA C 63.787 . . 254 29 29 PRO CB C 31.945 . . 255 29 29 PRO CG C 26.950 . . 256 29 29 PRO CD C 50.641 . . 257 30 30 THR H H 8.393 . . 258 30 30 THR HA H 4.400 . . 259 30 30 THR HB H 4.403 . . 260 30 30 THR HG2 H 1.280 . . 261 30 30 THR C C 174.690 . . 262 30 30 THR CA C 62.211 . . 263 30 30 THR CB C 69.563 . . 264 30 30 THR CG2 C 21.400 . . 265 30 30 THR N N 111.625 . . 266 31 31 GLU H H 8.068 . . 267 31 31 GLU HA H 4.383 . . 268 31 31 GLU HB2 H 2.149 . . 269 31 31 GLU HB3 H 2.038 . . 270 31 31 GLU C C 175.921 . . 271 31 31 GLU CA C 56.422 . . 272 31 31 GLU CB C 30.228 . . 273 31 31 GLU CG C 36.052 . . 274 31 31 GLU N N 121.990 . . 275 32 32 GLU H H 8.401 . . 276 32 32 GLU HA H 4.385 . . 277 32 32 GLU HB2 H 2.079 . . 278 32 32 GLU C C 176.344 . . 279 32 32 GLU CA C 56.498 . . 280 32 32 GLU CB C 30.295 . . 281 32 32 GLU CG C 36.169 . . 282 32 32 GLU N N 120.667 . . 283 33 33 GLY H H 8.236 . . 284 33 33 GLY HA2 H 4.279 . . 285 33 33 GLY HA3 H 4.089 . . 286 33 33 GLY CA C 44.761 . . 287 33 33 GLY N N 109.590 . . 288 34 34 PRO HA H 4.484 . . 289 34 34 PRO HG2 H 2.062 . . 290 34 34 PRO HG3 H 2.062 . . 291 34 34 PRO HD2 H 3.721 . . 292 34 34 PRO HD3 H 3.678 . . 293 34 34 PRO C C 177.110 . . 294 34 34 PRO CA C 63.530 . . 295 34 34 PRO CB C 31.940 . . 296 34 34 PRO CG C 26.989 . . 297 34 34 PRO CD C 49.612 . . 298 35 35 ARG H H 8.386 . . 299 35 35 ARG HA H 4.372 . . 300 35 35 ARG HB2 H 1.942 . . 301 35 35 ARG HG2 H 1.703 . . 302 35 35 ARG HG3 H 1.703 . . 303 35 35 ARG HD2 H 3.213 . . 304 35 35 ARG C C 175.974 . . 305 35 35 ARG CA C 56.167 . . 306 35 35 ARG CB C 30.153 . . 307 35 35 ARG CG C 27.014 . . 308 35 35 ARG CD C 43.177 . . 309 35 35 ARG N N 119.589 . . 310 36 36 ARG H H 8.286 . . 311 36 36 ARG HA H 4.365 . . 312 36 36 ARG HB2 H 1.951 . . 313 36 36 ARG HG2 H 1.724 . . 314 36 36 ARG HG3 H 1.724 . . 315 36 36 ARG HD2 H 3.251 . . 316 36 36 ARG CA C 56.622 . . 317 36 36 ARG CB C 30.322 . . 318 36 36 ARG CG C 26.838 . . 319 36 36 ARG CD C 43.112 . . 320 36 36 ARG N N 121.054 . . 321 37 37 GLY H H 8.638 . . 322 37 37 GLY HA2 H 4.160 . . 323 37 37 GLY C C 174.563 . . 324 37 37 GLY CA C 45.895 . . 325 37 37 GLY N N 109.849 . . 326 38 38 ILE H H 7.794 . . 327 38 38 ILE HA H 3.930 . . 328 38 38 ILE HB H 1.145 . . 329 38 38 ILE HG12 H 1.160 . . 330 38 38 ILE HG13 H 0.874 . . 331 38 38 ILE HG2 H 0.779 . . 332 38 38 ILE HD1 H 0.569 . . 333 38 38 ILE C C 176.157 . . 334 38 38 ILE CA C 63.268 . . 335 38 38 ILE CB C 37.613 . . 336 38 38 ILE CG1 C 28.009 . . 337 38 38 ILE CG2 C 16.922 . . 338 38 38 ILE CD1 C 14.026 . . 339 38 38 ILE N N 120.859 . . 340 39 39 VAL H H 7.945 . . 341 39 39 VAL HA H 3.648 . . 342 39 39 VAL HB H 2.056 . . 343 39 39 VAL HG1 H 0.819 . . 344 39 39 VAL HG2 H 1.013 . . 345 39 39 VAL C C 178.099 . . 346 39 39 VAL CA C 65.193 . . 347 39 39 VAL CB C 31.373 . . 348 39 39 VAL CG1 C 20.907 . . 349 39 39 VAL CG2 C 22.192 . . 350 39 39 VAL N N 123.082 . . 351 40 40 GLU H H 8.505 . . 352 40 40 GLU HA H 3.987 . . 353 40 40 GLU HB2 H 2.127 . . 354 40 40 GLU CA C 58.646 . . 355 40 40 GLU CB C 29.063 . . 356 40 40 GLU CG C 36.340 . . 357 40 40 GLU N N 121.746 . . 358 41 41 GLN H H 8.184 . . 359 41 41 GLN HA H 4.077 . . 360 41 41 GLN HB2 H 2.153 . . 361 41 41 GLN HG2 H 2.480 . . 362 41 41 GLN HG3 H 2.514 . . 363 41 41 GLN HE21 H 7.476 . . 364 41 41 GLN HE22 H 6.920 . . 365 41 41 GLN CA C 58.886 . . 366 41 41 GLN CB C 29.448 . . 367 41 41 GLN CG C 35.057 . . 368 41 41 GLN N N 117.803 . . 369 41 41 GLN NE2 N 111.746 . . 370 42 42 CYS HA H 4.573 . . 371 42 42 CYS HB2 H 3.031 . . 372 42 42 CYS HB3 H 3.418 . . 373 43 43 CYS HA H 4.895 . . 374 43 43 CYS HB2 H 3.170 . . 375 43 43 CYS HB3 H 3.811 . . 376 44 44 HIS HA H 4.611 . . 377 44 44 HIS HB2 H 3.370 . . 378 44 44 HIS HD2 H 6.970 . . 379 44 44 HIS C C 175.628 . . 380 44 44 HIS CA C 56.704 . . 381 44 44 HIS CB C 30.488 . . 382 45 45 SER H H 7.411 . . 383 45 45 SER HA H 4.757 . . 384 45 45 SER HB2 H 4.037 . . 385 45 45 SER HB3 H 3.948 . . 386 45 45 SER C C 170.577 . . 387 45 45 SER CA C 56.172 . . 388 45 45 SER CB C 64.631 . . 389 45 45 SER N N 114.836 . . 390 46 46 ILE H H 7.840 . . 391 46 46 ILE HA H 4.283 . . 392 46 46 ILE HB H 1.600 . . 393 46 46 ILE HG12 H 1.083 . . 394 46 46 ILE HG13 H 0.391 . . 395 46 46 ILE HG2 H 0.685 . . 396 46 46 ILE HD1 H 0.515 . . 397 46 46 ILE CA C 60.193 . . 398 46 46 ILE CB C 38.267 . . 399 46 46 ILE CG1 C 26.953 . . 400 46 46 ILE CG2 C 17.043 . . 401 46 46 ILE CD1 C 12.080 . . 402 46 46 ILE N N 117.743 . . 403 48 48 SER HA H 4.627 . . 404 48 48 SER HB2 H 4.047 . . 405 48 48 SER HB3 H 4.405 . . 406 48 48 SER C C 174.420 . . 407 48 48 SER CA C 56.289 . . 408 48 48 SER CB C 65.474 . . 409 49 49 LEU H H 8.730 . . 410 49 49 LEU HA H 3.958 . . 411 49 49 LEU HB2 H 1.634 . . 412 49 49 LEU HB3 H 1.538 . . 413 49 49 LEU HG H 1.654 . . 414 49 49 LEU HD1 H 0.915 . . 415 49 49 LEU HD2 H 0.890 . . 416 49 49 LEU C C 178.250 . . 417 49 49 LEU CA C 58.343 . . 418 49 49 LEU CB C 41.029 . . 419 49 49 LEU CG C 26.780 . . 420 49 49 LEU CD1 C 24.241 . . 421 49 49 LEU CD2 C 24.269 . . 422 49 49 LEU N N 121.817 . . 423 50 50 GLU H H 8.507 . . 424 50 50 GLU HA H 4.085 . . 425 50 50 GLU HB2 H 1.983 . . 426 50 50 GLU HB3 H 2.041 . . 427 50 50 GLU C C 178.855 . . 428 50 50 GLU CA C 59.606 . . 429 50 50 GLU CB C 28.770 . . 430 50 50 GLU CG C 36.557 . . 431 50 50 GLU N N 116.752 . . 432 51 51 GLN H H 7.609 . . 433 51 51 GLN HA H 4.099 . . 434 51 51 GLN HB2 H 2.455 . . 435 51 51 GLN HB3 H 2.102 . . 436 51 51 GLN HG2 H 2.471 . . 437 51 51 GLN HE21 H 7.525 . . 438 51 51 GLN HE22 H 6.936 . . 439 51 51 GLN C C 178.977 . . 440 51 51 GLN CA C 58.464 . . 441 51 51 GLN CB C 29.004 . . 442 51 51 GLN CG C 35.093 . . 443 51 51 GLN N N 118.030 . . 444 51 51 GLN NE2 N 111.780 . . 445 52 52 LEU H H 7.998 . . 446 52 52 LEU HA H 4.211 . . 447 52 52 LEU HB2 H 1.466 . . 448 52 52 LEU HB3 H 2.071 . . 449 52 52 LEU HG H 1.847 . . 450 52 52 LEU HD1 H 0.850 . . 451 52 52 LEU HD2 H 0.823 . . 452 52 52 LEU C C 178.017 . . 453 52 52 LEU CA C 58.013 . . 454 52 52 LEU CB C 41.826 . . 455 52 52 LEU CG C 26.647 . . 456 52 52 LEU CD1 C 25.930 . . 457 52 52 LEU CD2 C 24.349 . . 458 52 52 LEU N N 120.103 . . 459 53 53 GLU H H 8.201 . . 460 53 53 GLU HA H 4.245 . . 461 53 53 GLU HB2 H 2.154 . . 462 53 53 GLU HB3 H 2.051 . . 463 53 53 GLU C C 178.709 . . 464 53 53 GLU CA C 58.077 . . 465 53 53 GLU CB C 29.184 . . 466 53 53 GLU CG C 36.909 . . 467 53 53 GLU N N 115.830 . . 468 54 54 ASN H H 7.387 . . 469 54 54 ASN HA H 4.570 . . 470 54 54 ASN HB2 H 2.692 . . 471 54 54 ASN C C 175.670 . . 472 54 54 ASN CA C 54.743 . . 473 54 54 ASN CB C 38.460 . . 474 54 54 ASN N N 116.175 . . 475 54 54 ASN ND2 N 111.539 . . 476 55 55 TYR H H 8.000 . . 477 55 55 TYR HA H 4.459 . . 478 55 55 TYR HB2 H 3.393 . . 479 55 55 TYR HB3 H 3.014 . . 480 55 55 TYR C C 175.193 . . 481 55 55 TYR CA C 59.036 . . 482 55 55 TYR CB C 37.998 . . 483 55 55 TYR CD1 C 133.591 . . 484 55 55 TYR CD2 C 133.591 . . 485 55 55 TYR CE1 C 117.590 . . 486 55 55 TYR CE2 C 117.590 . . 487 55 55 TYR N N 116.870 . . 488 56 56 CYS HA H 5.163 . . 489 56 56 CYS HB2 H 2.926 . . 490 56 56 CYS HB3 H 3.381 . . 491 57 57 ASN H H 8.098 . . 492 57 57 ASN HA H 4.539 . . 493 57 57 ASN HB2 H 2.754 . . 494 57 57 ASN HB3 H 2.840 . . 495 57 57 ASN CA C 55.109 . . 496 57 57 ASN CB C 38.463 . . 497 57 57 ASN N N 125.363 . . 498 57 57 ASN ND2 N 111.700 . . stop_ save_