data_34408 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF [ASP58]-IGF-I ANALOGUE ; _BMRB_accession_number 34408 _BMRB_flat_file_name bmr34408.str _Entry_type original _Submission_date 2019-05-31 _Accession_date 2019-05-31 _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 Jiracek J. . . 2 Zakova L. . . 3 Socha O. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 403 "13C chemical shifts" 189 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-17 original BMRB . stop_ _Original_release_date 2019-10-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mutations at hypothetical binding site 2 in insulin and insulin-like growth factors 1 and 2 result in receptor- and hormone-specific responses. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31558604 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Machackova K. . . 2 Mlcochova K. . . 3 Potalitsyn P. . . 4 Hankova K. . . 5 Socha O. . . 6 Budesinsky M. . . 7 Muzdalo A. . . 8 Lepsik M. . . 9 Cernekova M. . . 10 Radosavljevic J. . . 11 Fabry M. . . 12 Mitrova K. . . 13 Chrudinova M. . . 14 Lin J. . . 15 Yurenko Y. . . 16 Hobza P. . . 17 Selicharova I. . . 18 Akova L. . . 19 Jiracek J. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Insulin-like growth factor I' _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 7706.778 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; GGPETLCGAELVDALQFVCG DRGFYFNKPTGYGSSSRRAP QTGIVDECCFRSCDLRRLDM YCAPLKPAKSA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 PRO 4 GLU 5 THR 6 LEU 7 CYS 8 GLY 9 ALA 10 GLU 11 LEU 12 VAL 13 ASP 14 ALA 15 LEU 16 GLN 17 PHE 18 VAL 19 CYS 20 GLY 21 ASP 22 ARG 23 GLY 24 PHE 25 TYR 26 PHE 27 ASN 28 LYS 29 PRO 30 THR 31 GLY 32 TYR 33 GLY 34 SER 35 SER 36 SER 37 ARG 38 ARG 39 ALA 40 PRO 41 GLN 42 THR 43 GLY 44 ILE 45 VAL 46 ASP 47 GLU 48 CYS 49 CYS 50 PHE 51 ARG 52 SER 53 CYS 54 ASP 55 LEU 56 ARG 57 ARG 58 LEU 59 ASP 60 MET 61 TYR 62 CYS 63 ALA 64 PRO 65 LEU 66 LYS 67 PRO 68 ALA 69 LYS 70 SER 71 ALA 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 'IGF1, IBP1' 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.18 mM [L-Asp58]-IGF-1 analogue, 0.01 % sodium azide, 50 mM [U-2H] acetic acid, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.18 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' 'acetic acid' 50 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.05 mM [U-13C; U-15N] [L-Asp58]-IGF-1 analogue, 0.01 % sodium azide, 50 mM [U-2H] acetic acid, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.05 mM '[U-13C; U-15N]' 'sodium azide' 0.01 % 'natural abundance' 'acetic acid' 50 mM [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '0.05 mM [U-13C; U-15N] [L-Asp58]-IGF-1 analogue, 0.01 % sodium azide, 50 mM [U-2H] acetic acid, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.05 mM '[U-13C; U-15N]' 'sodium azide' 0.01 % 'natural abundance' 'acetic acid' 50 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Xplor-NIH _Version 2.44 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4.2 loop_ _Vendor _Address _Electronic_address 'Wim F. Vranken, Wayne Boucher, and etc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details ; Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh, Anne Pajon, Miguel Llinas, Eldon L. Ulrich, John L. Markley, John Ionides and Ernest D. Laue ; 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 TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 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 . 'Not defined' pH 3.0 . pH pressure 1 . atm temperature 313.15 . 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 acetate C 13 'methyl protons' ppm 2.05 internal indirect . . . 0.25144953 acetate H 1 'methyl protons' ppm 2.05 internal direct . . . 1.0 acetate N 15 'methyl protons' ppm 2.05 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 '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 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 GLY HA2 H 3.898 . 1 2 1 1 GLY HA3 H 3.898 . 1 3 1 1 GLY CA C 43.265 . 1 4 2 2 GLY H H 8.420 0.001 1 5 2 2 GLY HA2 H 4.168 . 1 6 2 2 GLY HA3 H 4.193 0.002 1 7 2 2 GLY CA C 44.533 . 1 8 2 2 GLY N N 108.816 . 1 9 3 3 PRO HA H 4.418 . 1 10 3 3 PRO HB2 H 1.902 . 1 11 3 3 PRO HB3 H 2.225 0.002 1 12 3 3 PRO HG2 H 1.902 . 1 13 3 3 PRO HG3 H 1.902 . 1 14 3 3 PRO HD2 H 3.636 0.003 1 15 3 3 PRO HD3 H 3.634 0.001 1 16 3 3 PRO CA C 63.363 . 1 17 3 3 PRO CB C 32.138 . 1 18 3 3 PRO CG C 27.492 . 1 19 3 3 PRO CD C 49.870 . 1 20 4 4 GLU H H 8.573 0.003 1 21 4 4 GLU HA H 4.472 0.001 1 22 4 4 GLU HB2 H 1.995 . 1 23 4 4 GLU HB3 H 2.142 0.002 1 24 4 4 GLU HG2 H 2.435 . 1 25 4 4 GLU HG3 H 2.435 . 1 26 4 4 GLU CB C 29.547 0.013 1 27 4 4 GLU CG C 33.876 . 1 28 4 4 GLU N N 120.087 . 1 29 5 5 THR H H 7.996 0.001 1 30 5 5 THR HA H 4.503 0.002 1 31 5 5 THR HB H 4.236 0.002 1 32 5 5 THR HG2 H 1.112 0.001 1 33 5 5 THR CB C 70.058 . 1 34 5 5 THR CG2 C 21.905 . 1 35 5 5 THR N N 114.439 . 1 36 6 6 LEU H H 8.242 0.001 1 37 6 6 LEU HA H 4.440 0.001 1 38 6 6 LEU HB2 H 1.287 0.002 1 39 6 6 LEU HB3 H 1.591 0.003 1 40 6 6 LEU HG H 1.487 0.006 1 41 6 6 LEU HD1 H 0.837 0.003 1 42 6 6 LEU HD2 H 0.809 0.003 1 43 6 6 LEU CB C 44.464 0.029 1 44 6 6 LEU CG C 26.998 . 1 45 6 6 LEU CD1 C 25.825 . 1 46 6 6 LEU CD2 C 23.947 . 1 47 6 6 LEU N N 124.291 . 1 48 7 7 CYS H H 8.185 0.005 1 49 7 7 CYS HA H 4.678 0.003 1 50 7 7 CYS HB2 H 2.948 0.005 1 51 7 7 CYS HB3 H 3.092 0.002 1 52 7 7 CYS CB C 45.084 0.069 1 53 7 7 CYS N N 120.484 . 1 54 8 8 GLY H H 8.647 0.003 1 55 8 8 GLY HA2 H 3.798 0.001 1 56 8 8 GLY HA3 H 3.932 0.001 1 57 8 8 GLY CA C 46.587 0.019 1 58 8 8 GLY N N 110.541 . 1 59 9 9 ALA H H 8.567 0.002 1 60 9 9 ALA HA H 4.090 0.002 1 61 9 9 ALA HB H 1.440 0.002 1 62 9 9 ALA CA C 54.435 . 1 63 9 9 ALA CB C 18.605 . 1 64 9 9 ALA N N 126.728 . 1 65 10 10 GLU H H 8.088 0.003 1 66 10 10 GLU HA H 4.144 0.001 1 67 10 10 GLU HB2 H 2.186 0.001 1 68 10 10 GLU HB3 H 2.121 0.004 1 69 10 10 GLU HG2 H 2.548 0.004 1 70 10 10 GLU HG3 H 2.548 0.004 1 71 10 10 GLU CA C 58.293 . 1 72 10 10 GLU CB C 28.377 0.009 1 73 10 10 GLU CG C 34.269 . 1 74 10 10 GLU N N 115.835 . 1 75 11 11 LEU H H 7.393 0.006 1 76 11 11 LEU HA H 4.026 0.003 1 77 11 11 LEU HB2 H 1.311 0.003 1 78 11 11 LEU HB3 H 1.741 0.004 1 79 11 11 LEU HG H 1.376 0.006 1 80 11 11 LEU HD1 H 0.746 0.004 1 81 11 11 LEU HD2 H 0.747 0.004 1 82 11 11 LEU CB C 41.181 0.023 1 83 11 11 LEU CG C 27.233 . 1 84 11 11 LEU CD1 C 25.440 . 1 85 11 11 LEU CD2 C 23.614 . 1 86 11 11 LEU N N 121.367 . 1 87 12 12 VAL H H 7.505 0.004 1 88 12 12 VAL HA H 3.397 0.004 1 89 12 12 VAL HB H 2.072 0.001 1 90 12 12 VAL HG1 H 0.963 0.002 1 91 12 12 VAL HG2 H 0.964 0.002 1 92 12 12 VAL CA C 66.467 . 1 93 12 12 VAL CB C 31.784 . 1 94 12 12 VAL CG1 C 21.371 . 1 95 12 12 VAL CG2 C 22.537 . 1 96 12 12 VAL N N 117.905 . 1 97 13 13 ASP H H 8.091 0.004 1 98 13 13 ASP HA H 4.408 0.0 1 99 13 13 ASP HB2 H 2.833 0.001 1 100 13 13 ASP HB3 H 2.833 0.001 1 101 13 13 ASP CA C 56.027 . 1 102 13 13 ASP CB C 39.130 . 1 103 13 13 ASP N N 118.138 . 1 104 14 14 ALA H H 7.755 0.005 1 105 14 14 ALA HA H 4.222 0.002 1 106 14 14 ALA HB H 1.440 0.001 1 107 14 14 ALA CA C 55.172 . 1 108 14 14 ALA CB C 18.605 . 1 109 14 14 ALA N N 122.951 . 1 110 15 15 LEU H H 8.104 0.003 1 111 15 15 LEU HA H 3.874 0.004 1 112 15 15 LEU HB2 H 1.460 0.002 1 113 15 15 LEU HB3 H 1.460 0.002 1 114 15 15 LEU HG H 1.272 0.001 1 115 15 15 LEU HD1 H 0.456 0.002 1 116 15 15 LEU HD2 H 0.667 0.003 1 117 15 15 LEU CA C 57.438 . 1 118 15 15 LEU CB C 41.123 . 1 119 15 15 LEU CD1 C 25.861 . 1 120 15 15 LEU CD2 C 24.281 . 1 121 15 15 LEU N N 118.702 . 1 122 16 16 GLN H H 8.132 0.001 1 123 16 16 GLN HA H 4.122 0.003 1 124 16 16 GLN HB2 H 2.056 0.001 1 125 16 16 GLN HB3 H 2.188 0.002 1 126 16 16 GLN HG2 H 2.392 0.002 1 127 16 16 GLN HG3 H 2.472 0.005 1 128 16 16 GLN HE21 H 7.260 0.001 1 129 16 16 GLN HE22 H 6.728 0.002 1 130 16 16 GLN CA C 58.312 . 1 131 16 16 GLN CB C 28.374 0.006 1 132 16 16 GLN CG C 34.154 . 1 133 16 16 GLN N N 118.451 . 1 134 16 16 GLN NE2 N 110.812 . 1 135 17 17 PHE H H 7.694 0.002 1 136 17 17 PHE HA H 4.440 0.001 1 137 17 17 PHE HB2 H 3.231 0.002 1 138 17 17 PHE HB3 H 3.231 0.002 1 139 17 17 PHE HD1 H 7.258 0.003 1 140 17 17 PHE HD2 H 7.258 0.003 1 141 17 17 PHE HE1 H 7.332 0.004 1 142 17 17 PHE HE2 H 7.332 0.004 1 143 17 17 PHE CB C 39.383 . 1 144 17 17 PHE N N 118.689 . 1 145 18 18 VAL H H 8.288 0.003 1 146 18 18 VAL HA H 3.740 0.001 1 147 18 18 VAL HB H 2.055 0.002 1 148 18 18 VAL HG1 H 0.920 0.004 1 149 18 18 VAL HG2 H 1.105 0.001 1 150 18 18 VAL CB C 32.739 . 1 151 18 18 VAL CG1 C 21.495 . 1 152 18 18 VAL CG2 C 22.713 . 1 153 18 18 VAL N N 118.219 . 1 154 19 19 CYS H H 8.544 0.002 1 155 19 19 CYS HA H 4.786 0.002 1 156 19 19 CYS HB2 H 2.890 0.003 1 157 19 19 CYS HB3 H 3.261 0.001 1 158 19 19 CYS CA C 54.157 . 1 159 19 19 CYS CB C 37.622 . 1 160 19 19 CYS N N 116.084 . 1 161 20 20 GLY H H 7.812 0.003 1 162 20 20 GLY HA2 H 3.949 . 1 163 20 20 GLY HA3 H 3.976 0.003 1 164 20 20 GLY CA C 46.619 0.017 1 165 20 20 GLY N N 109.309 . 1 166 21 21 ASP H H 8.683 0.001 1 167 21 21 ASP HA H 4.549 . 1 168 21 21 ASP HB2 H 2.855 0.0 1 169 21 21 ASP HB3 H 2.855 0.0 1 170 21 21 ASP N N 122.508 . 1 171 22 22 ARG H H 8.070 0.002 1 172 22 22 ARG HA H 4.187 0.001 1 173 22 22 ARG HB2 H 2.022 0.003 1 174 22 22 ARG HB3 H 1.936 0.004 1 175 22 22 ARG HG2 H 1.812 0.001 1 176 22 22 ARG HG3 H 1.714 0.002 1 177 22 22 ARG HD2 H 3.264 0.003 1 178 22 22 ARG HD3 H 3.265 0.003 1 179 22 22 ARG HE H 7.095 0.002 1 180 22 22 ARG CA C 57.408 . 1 181 22 22 ARG CB C 30.920 . 1 182 22 22 ARG CG C 27.230 0.004 1 183 22 22 ARG CD C 44.091 . 1 184 22 22 ARG N N 118.625 . 1 185 22 22 ARG NE N 84.297 . 1 186 23 23 GLY H H 7.549 0.004 1 187 23 23 GLY HA2 H 3.768 0.004 1 188 23 23 GLY HA3 H 3.980 0.004 1 189 23 23 GLY CA C 44.695 0.008 1 190 23 23 GLY N N 104.575 . 1 191 24 24 PHE H H 7.583 0.002 1 192 24 24 PHE HA H 5.009 0.006 1 193 24 24 PHE HB2 H 3.131 0.007 1 194 24 24 PHE HB3 H 2.865 0.005 1 195 24 24 PHE HD1 H 6.857 0.002 1 196 24 24 PHE HD2 H 6.857 0.002 1 197 24 24 PHE HE1 H 7.161 0.007 1 198 24 24 PHE HE2 H 7.161 0.007 1 199 24 24 PHE HZ H 7.231 0.001 1 200 24 24 PHE CA C 56.349 . 1 201 24 24 PHE CB C 41.582 0.012 1 202 24 24 PHE CD1 C 132.588 . 1 203 24 24 PHE CD2 C 132.588 . 1 204 24 24 PHE N N 115.196 . 1 205 25 25 TYR H H 8.442 0.003 1 206 25 25 TYR HA H 4.729 . 1 207 25 25 TYR HB2 H 2.908 0.004 1 208 25 25 TYR HB3 H 3.051 0.003 1 209 25 25 TYR HD1 H 7.050 0.003 1 210 25 25 TYR HD2 H 7.050 0.003 1 211 25 25 TYR HE1 H 6.788 0.005 1 212 25 25 TYR HE2 H 6.788 0.005 1 213 25 25 TYR CB C 39.876 . 1 214 25 25 TYR CD1 C 133.384 . 1 215 25 25 TYR CD2 C 133.384 . 1 216 25 25 TYR CE1 C 118.204 . 1 217 25 25 TYR CE2 C 118.204 . 1 218 25 25 TYR N N 119.675 . 1 219 26 26 PHE H H 8.188 0.003 1 220 26 26 PHE HA H 4.669 0.006 1 221 26 26 PHE HB2 H 2.951 0.004 1 222 26 26 PHE HB3 H 3.106 0.002 1 223 26 26 PHE HD1 H 7.144 0.006 1 224 26 26 PHE HD2 H 7.144 0.006 1 225 26 26 PHE HE1 H 7.180 0.002 1 226 26 26 PHE HE2 H 7.180 0.002 1 227 26 26 PHE HZ H 7.143 0.002 1 228 26 26 PHE CB C 40.228 0.004 1 229 26 26 PHE N N 118.041 . 1 230 27 27 ASN H H 8.117 0.002 1 231 27 27 ASN HA H 4.733 0.001 1 232 27 27 ASN HB2 H 2.649 0.002 1 233 27 27 ASN HB3 H 2.745 0.001 1 234 27 27 ASN HD21 H 6.850 0.001 1 235 27 27 ASN HD22 H 7.466 0.002 1 236 27 27 ASN CA C 52.933 . 1 237 27 27 ASN CB C 39.399 0.039 1 238 27 27 ASN N N 119.606 . 1 239 27 27 ASN ND2 N 112.232 . 1 240 28 28 LYS H H 8.110 0.002 1 241 28 28 LYS HA H 4.474 0.002 1 242 28 28 LYS HB2 H 1.759 0.002 1 243 28 28 LYS HB3 H 1.759 0.002 1 244 28 28 LYS HG2 H 1.377 0.002 1 245 28 28 LYS HG3 H 1.377 0.002 1 246 28 28 LYS HD2 H 1.620 0.002 1 247 28 28 LYS HD3 H 1.620 0.002 1 248 28 28 LYS HE2 H 2.936 0.002 1 249 28 28 LYS HE3 H 2.936 0.002 1 250 28 28 LYS CB C 32.930 . 1 251 28 28 LYS CG C 24.661 . 1 252 28 28 LYS CD C 29.178 . 1 253 28 28 LYS CE C 41.967 . 1 254 28 28 LYS N N 122.135 . 1 255 29 29 PRO HA H 4.470 . 1 256 29 29 PRO HB2 H 1.931 . 1 257 29 29 PRO HB3 H 2.231 0.003 1 258 29 29 PRO HG2 H 2.000 . 1 259 29 29 PRO HG3 H 2.000 . 1 260 29 29 PRO HD2 H 3.588 0.002 1 261 29 29 PRO HD3 H 3.739 0.002 1 262 29 29 PRO CA C 63.355 . 1 263 29 29 PRO CB C 32.145 0.007 1 264 29 29 PRO CG C 27.510 . 1 265 29 29 PRO CD C 50.666 . 1 266 30 30 THR H H 8.109 0.001 1 267 30 30 THR HA H 4.310 0.002 1 268 30 30 THR HB H 4.194 0.0 1 269 30 30 THR HG2 H 1.193 0.001 1 270 30 30 THR CA C 61.926 . 1 271 30 30 THR CB C 69.954 . 1 272 30 30 THR CG2 C 21.617 . 1 273 30 30 THR N N 113.537 . 1 274 31 31 GLY H H 8.233 0.002 1 275 31 31 GLY HA2 H 3.946 0.003 1 276 31 31 GLY HA3 H 3.888 0.004 1 277 31 31 GLY CA C 45.329 . 1 278 31 31 GLY N N 110.335 . 1 279 32 32 TYR H H 8.066 0.001 1 280 32 32 TYR HA H 4.554 0.001 1 281 32 32 TYR HB2 H 3.054 0.001 1 282 32 32 TYR HB3 H 2.944 0.0 1 283 32 32 TYR HD1 H 7.096 0.003 1 284 32 32 TYR HD2 H 7.096 0.003 1 285 32 32 TYR HE1 H 6.835 0.003 1 286 32 32 TYR HE2 H 6.835 0.003 1 287 32 32 TYR CB C 39.046 0.055 1 288 32 32 TYR CD1 C 133.365 . 1 289 32 32 TYR CD2 C 133.365 . 1 290 32 32 TYR CE1 C 118.285 . 1 291 32 32 TYR CE2 C 118.285 . 1 292 32 32 TYR N N 120.061 . 1 293 33 33 GLY H H 8.338 0.002 1 294 33 33 GLY HA2 H 3.882 . 1 295 33 33 GLY HA3 H 3.967 . 1 296 33 33 GLY CA C 45.329 . 1 297 33 33 GLY N N 110.864 . 1 298 34 34 SER H H 8.181 0.002 1 299 34 34 SER HA H 4.467 0.001 1 300 34 34 SER HB2 H 3.933 . 1 301 34 34 SER HB3 H 3.861 . 1 302 34 34 SER CA C 58.502 . 1 303 34 34 SER CB C 63.802 . 1 304 34 34 SER N N 115.694 . 1 305 35 35 SER H H 8.344 0.001 1 306 35 35 SER HA H 4.493 0.001 1 307 35 35 SER HB2 H 3.889 . 1 308 35 35 SER HB3 H 3.976 0.001 1 309 35 35 SER CA C 58.517 . 1 310 35 35 SER CB C 63.783 . 1 311 35 35 SER N N 117.252 . 1 312 36 36 SER H H 8.161 0.002 1 313 36 36 SER HA H 4.436 0.0 1 314 36 36 SER HB2 H 3.894 . 1 315 36 36 SER HB3 H 3.851 . 1 316 36 36 SER CA C 58.385 . 1 317 36 36 SER CB C 63.809 . 1 318 36 36 SER N N 117.068 . 1 319 37 37 ARG H H 8.131 0.003 1 320 37 37 ARG HA H 4.326 . 1 321 37 37 ARG HB2 H 1.864 . 1 322 37 37 ARG HB3 H 1.737 . 1 323 37 37 ARG HG2 H 1.598 . 1 324 37 37 ARG HG3 H 1.598 . 1 325 37 37 ARG HD2 H 3.171 . 1 326 37 37 ARG HD3 H 3.171 . 1 327 37 37 ARG HE H 7.134 0.002 1 328 37 37 ARG CA C 55.926 . 1 329 37 37 ARG CB C 30.680 0.006 1 330 37 37 ARG CG C 27.133 . 1 331 37 37 ARG CD C 43.331 . 1 332 37 37 ARG N N 122.135 . 1 333 37 37 ARG NE N 84.851 . 1 334 38 38 ARG H H 8.126 0.001 1 335 38 38 ARG HA H 4.326 . 1 336 38 38 ARG HB2 H 1.817 . 1 337 38 38 ARG HB3 H 1.709 . 1 338 38 38 ARG HG2 H 1.598 . 1 339 38 38 ARG HG3 H 1.598 . 1 340 38 38 ARG HD2 H 3.150 . 1 341 38 38 ARG HD3 H 3.150 . 1 342 38 38 ARG HE H 7.129 0.002 1 343 38 38 ARG CA C 55.926 . 1 344 38 38 ARG CB C 30.969 0.006 1 345 38 38 ARG CG C 27.133 . 1 346 38 38 ARG CD C 43.319 . 1 347 38 38 ARG N N 121.288 . 1 348 38 38 ARG NE N 84.851 . 1 349 39 39 ALA H H 8.129 0.001 1 350 39 39 ALA HA H 4.570 0.001 1 351 39 39 ALA HB H 1.344 0.001 1 352 39 39 ALA CA C 50.514 . 1 353 39 39 ALA CB C 18.373 . 1 354 39 39 ALA N N 126.002 . 1 355 40 40 PRO HA H 4.411 . 1 356 40 40 PRO HB2 H 1.888 . 1 357 40 40 PRO HB3 H 2.251 . 1 358 40 40 PRO HG2 H 1.888 . 1 359 40 40 PRO HG3 H 1.888 . 1 360 40 40 PRO HD2 H 3.618 0.008 1 361 40 40 PRO HD3 H 3.738 0.001 1 362 40 40 PRO CA C 63.350 . 1 363 40 40 PRO CB C 32.132 . 1 364 40 40 PRO CG C 27.501 . 1 365 40 40 PRO CD C 50.622 . 1 366 41 41 GLN H H 8.421 0.002 1 367 41 41 GLN HA H 4.373 0.003 1 368 41 41 GLN HB2 H 1.992 0.001 1 369 41 41 GLN HB3 H 2.133 0.0 1 370 41 41 GLN HG2 H 2.372 0.002 1 371 41 41 GLN HG3 H 2.372 0.002 1 372 41 41 GLN HE21 H 7.441 0.0 1 373 41 41 GLN HE22 H 6.788 0.005 1 374 41 41 GLN CA C 56.064 . 1 375 41 41 GLN CB C 29.547 0.013 1 376 41 41 GLN CG C 33.969 . 1 377 41 41 GLN N N 119.905 . 1 378 41 41 GLN NE2 N 111.953 . 1 379 42 42 THR H H 8.029 0.002 1 380 42 42 THR HA H 4.345 0.001 1 381 42 42 THR HB H 4.244 0.002 1 382 42 42 THR HG2 H 1.209 0.003 1 383 42 42 THR CA C 62.104 . 1 384 42 42 THR CB C 70.058 . 1 385 42 42 THR CG2 C 21.617 . 1 386 42 42 THR N N 114.071 . 1 387 43 43 GLY H H 8.447 0.004 1 388 43 43 GLY HA2 H 4.058 0.001 1 389 43 43 GLY HA3 H 4.082 . 1 390 43 43 GLY CA C 45.721 0.001 1 391 43 43 GLY N N 110.828 . 1 392 44 44 ILE H H 7.855 0.001 1 393 44 44 ILE HA H 4.000 0.004 1 394 44 44 ILE HB H 1.522 0.004 1 395 44 44 ILE HG12 H 1.279 0.004 1 396 44 44 ILE HG13 H 0.999 0.005 1 397 44 44 ILE HG2 H 0.763 0.007 1 398 44 44 ILE HD1 H 0.699 0.002 1 399 44 44 ILE CA C 62.247 . 1 400 44 44 ILE CB C 38.224 . 1 401 44 44 ILE CG1 C 28.153 0.025 1 402 44 44 ILE CG2 C 17.832 . 1 403 44 44 ILE CD1 C 13.837 . 1 404 44 44 ILE N N 120.240 . 1 405 45 45 VAL H H 7.894 0.002 1 406 45 45 VAL HA H 3.732 0.002 1 407 45 45 VAL HB H 1.979 0.003 1 408 45 45 VAL HG1 H 0.790 0.007 1 409 45 45 VAL HG2 H 0.862 0.001 1 410 45 45 VAL CA C 65.002 . 1 411 45 45 VAL CB C 32.080 . 1 412 45 45 VAL CG1 C 21.393 . 1 413 45 45 VAL CG2 C 21.782 . 1 414 45 45 VAL N N 122.067 . 1 415 46 46 ASP H H 7.975 0.006 1 416 46 46 ASP HA H 4.511 0.001 1 417 46 46 ASP HB2 H 2.783 0.002 1 418 46 46 ASP HB3 H 2.784 0.002 1 419 46 46 ASP CA C 55.570 . 1 420 46 46 ASP CB C 40.248 . 1 421 46 46 ASP N N 120.608 . 1 422 47 47 GLU H H 7.986 0.003 1 423 47 47 GLU HA H 4.162 0.001 1 424 47 47 GLU HB2 H 2.081 0.004 1 425 47 47 GLU HB3 H 2.080 0.003 1 426 47 47 GLU HG2 H 2.445 0.003 1 427 47 47 GLU HG3 H 2.445 0.002 1 428 47 47 GLU CA C 58.196 . 1 429 47 47 GLU CB C 29.744 . 1 430 47 47 GLU CG C 33.960 . 1 431 47 47 GLU N N 118.501 . 1 432 48 48 CYS H H 8.225 0.002 1 433 48 48 CYS HA H 4.809 0.005 1 434 48 48 CYS HB2 H 3.242 0.008 1 435 48 48 CYS HB3 H 2.995 0.003 1 436 48 48 CYS CA C 56.763 . 1 437 48 48 CYS N N 114.344 . 1 438 49 49 CYS H H 7.984 0.005 1 439 49 49 CYS HA H 4.551 0.005 1 440 49 49 CYS HB2 H 3.194 . 1 441 49 49 CYS HB3 H 2.765 0.009 1 442 49 49 CYS N N 116.851 . 1 443 50 50 PHE H H 7.842 0.004 1 444 50 50 PHE HA H 4.671 0.001 1 445 50 50 PHE HB2 H 3.061 0.002 1 446 50 50 PHE HB3 H 3.357 0.005 1 447 50 50 PHE HD1 H 7.266 0.001 1 448 50 50 PHE HD2 H 7.266 0.001 1 449 50 50 PHE HE1 H 7.318 0.003 1 450 50 50 PHE HE2 H 7.318 0.003 1 451 50 50 PHE CB C 39.234 . 1 452 50 50 PHE N N 116.682 . 1 453 51 51 ARG H H 7.781 0.003 1 454 51 51 ARG HA H 4.443 0.001 1 455 51 51 ARG HB2 H 1.936 0.003 1 456 51 51 ARG HB3 H 1.838 0.002 1 457 51 51 ARG HG2 H 1.624 0.003 1 458 51 51 ARG HG3 H 1.625 0.003 1 459 51 51 ARG HD2 H 3.218 0.0 1 460 51 51 ARG HD3 H 3.218 0.0 1 461 51 51 ARG HE H 7.206 0.002 1 462 51 51 ARG CG C 27.147 . 1 463 51 51 ARG CD C 43.384 . 1 464 51 51 ARG N N 118.575 . 1 465 51 51 ARG NE N 85.207 . 1 466 52 52 SER H H 7.883 0.002 1 467 52 52 SER HA H 4.474 0.001 1 468 52 52 SER HB2 H 3.803 0.003 1 469 52 52 SER HB3 H 3.803 0.003 1 470 52 52 SER CA C 58.512 . 1 471 52 52 SER CB C 63.701 . 1 472 52 52 SER N N 112.777 . 1 473 53 53 CYS H H 8.829 0.005 1 474 53 53 CYS HA H 4.834 0.008 1 475 53 53 CYS HB2 H 3.169 0.001 1 476 53 53 CYS HB3 H 3.265 . 1 477 53 53 CYS CA C 54.062 . 1 478 53 53 CYS N N 121.201 . 1 479 54 54 ASP H H 8.281 0.002 1 480 54 54 ASP HA H 4.685 0.003 1 481 54 54 ASP HB2 H 2.752 0.002 1 482 54 54 ASP HB3 H 2.815 0.002 1 483 54 54 ASP CA C 55.131 . 1 484 54 54 ASP N N 121.772 . 1 485 55 55 LEU H H 8.416 0.002 1 486 55 55 LEU HA H 4.017 0.003 1 487 55 55 LEU HB2 H 1.731 0.007 1 488 55 55 LEU HB3 H 1.613 0.002 1 489 55 55 LEU HG H 1.613 0.002 1 490 55 55 LEU HD1 H 0.935 0.002 1 491 55 55 LEU HD2 H 0.854 0.003 1 492 55 55 LEU CA C 57.468 . 1 493 55 55 LEU CB C 41.610 0.027 1 494 55 55 LEU CD1 C 25.293 . 1 495 55 55 LEU CD2 C 23.834 . 1 496 55 55 LEU N N 124.699 . 1 497 56 56 ARG H H 8.134 0.002 1 498 56 56 ARG HA H 4.119 0.002 1 499 56 56 ARG HB2 H 2.060 . 1 500 56 56 ARG HB3 H 1.887 0.001 1 501 56 56 ARG HG2 H 1.733 . 1 502 56 56 ARG HG3 H 1.700 . 1 503 56 56 ARG HD2 H 3.234 0.005 1 504 56 56 ARG HD3 H 3.234 0.005 1 505 56 56 ARG HE H 7.488 . 1 506 56 56 ARG CA C 58.312 . 1 507 56 56 ARG CB C 29.977 . 1 508 56 56 ARG CG C 27.282 . 1 509 56 56 ARG CD C 43.244 . 1 510 56 56 ARG N N 117.075 . 1 511 56 56 ARG NE N 84.963 . 1 512 57 57 ARG H H 7.810 0.003 1 513 57 57 ARG HA H 4.338 0.003 1 514 57 57 ARG HB2 H 2.058 0.001 1 515 57 57 ARG HB3 H 1.881 0.008 1 516 57 57 ARG HG2 H 1.709 0.005 1 517 57 57 ARG HG3 H 1.709 0.005 1 518 57 57 ARG HD2 H 3.257 0.002 1 519 57 57 ARG HD3 H 3.257 0.002 1 520 57 57 ARG HE H 7.485 0.002 1 521 57 57 ARG CA C 56.105 . 1 522 57 57 ARG CB C 29.977 . 1 523 57 57 ARG CG C 27.233 . 1 524 57 57 ARG CD C 43.088 . 1 525 57 57 ARG N N 118.053 . 1 526 57 57 ARG NE N 84.824 . 1 527 58 58 LEU H H 7.795 0.005 1 528 58 58 LEU HA H 4.201 0.002 1 529 58 58 LEU HB2 H 1.788 0.003 1 530 58 58 LEU HB3 H 1.864 0.004 1 531 58 58 LEU HG H 1.553 0.004 1 532 58 58 LEU HD1 H 0.801 0.002 1 533 58 58 LEU HD2 H 0.843 0.005 1 534 58 58 LEU CA C 57.378 . 1 535 58 58 LEU CB C 41.899 0.005 1 536 58 58 LEU CG C 27.253 . 1 537 58 58 LEU CD1 C 23.947 . 1 538 58 58 LEU CD2 C 25.825 . 1 539 58 58 LEU N N 119.176 . 1 540 59 59 ASP H H 8.046 0.003 1 541 59 59 ASP HA H 4.557 0.001 1 542 59 59 ASP HB2 H 2.716 0.003 1 543 59 59 ASP HB3 H 2.845 0.004 1 544 59 59 ASP CB C 38.758 . 1 545 59 59 ASP N N 115.182 . 1 546 60 60 MET H H 7.666 0.003 1 547 60 60 MET HA H 4.241 0.001 1 548 60 60 MET HB2 H 1.944 0.008 1 549 60 60 MET HB3 H 1.887 0.002 1 550 60 60 MET HG2 H 2.240 0.002 1 551 60 60 MET HG3 H 2.399 . 1 552 60 60 MET HE H 2.000 . 1 553 60 60 MET CA C 57.310 . 1 554 60 60 MET CB C 32.149 . 1 555 60 60 MET CG C 31.707 0.001 1 556 60 60 MET CE C 16.956 . 1 557 60 60 MET N N 117.737 . 1 558 61 61 TYR H H 7.934 0.004 1 559 61 61 TYR HA H 4.559 0.001 1 560 61 61 TYR HB2 H 2.869 0.004 1 561 61 61 TYR HB3 H 3.425 0.006 1 562 61 61 TYR HD1 H 7.264 0.002 1 563 61 61 TYR HD2 H 7.264 0.002 1 564 61 61 TYR HE1 H 6.778 0.003 1 565 61 61 TYR HE2 H 6.778 0.003 1 566 61 61 TYR CB C 38.499 . 1 567 61 61 TYR CD1 C 133.415 . 1 568 61 61 TYR CD2 C 133.415 . 1 569 61 61 TYR CE1 C 118.204 . 1 570 61 61 TYR CE2 C 118.204 . 1 571 61 61 TYR N N 117.648 . 1 572 62 62 CYS H H 7.459 0.001 1 573 62 62 CYS HA H 5.019 0.0 1 574 62 62 CYS HB2 H 2.786 0.003 1 575 62 62 CYS HB3 H 3.173 0.002 1 576 62 62 CYS CA C 53.259 . 1 577 62 62 CYS N N 116.202 . 1 578 63 63 ALA H H 8.235 0.002 1 579 63 63 ALA HA H 4.427 0.003 1 580 63 63 ALA HB H 1.247 0.002 1 581 63 63 ALA CA C 51.062 . 1 582 63 63 ALA CB C 17.656 . 1 583 63 63 ALA N N 126.532 . 1 584 64 64 PRO HA H 4.401 . 1 585 64 64 PRO HB2 H 1.855 0.001 1 586 64 64 PRO HB3 H 2.267 0.001 1 587 64 64 PRO HG2 H 2.005 0.004 1 588 64 64 PRO HG3 H 2.005 0.004 1 589 64 64 PRO HD2 H 3.628 0.002 1 590 64 64 PRO HD3 H 3.753 0.004 1 591 64 64 PRO CA C 63.150 . 1 592 64 64 PRO CB C 32.130 0.018 1 593 64 64 PRO CG C 27.474 . 1 594 64 64 PRO CD C 50.622 . 1 595 65 65 LEU H H 8.183 0.002 1 596 65 65 LEU HA H 4.233 0.001 1 597 65 65 LEU HB2 H 1.554 0.001 1 598 65 65 LEU HB3 H 1.554 0.002 1 599 65 65 LEU HG H 1.596 0.001 1 600 65 65 LEU HD1 H 0.875 0.002 1 601 65 65 LEU HD2 H 0.913 0.002 1 602 65 65 LEU CA C 57.324 . 1 603 65 65 LEU CB C 42.757 . 1 604 65 65 LEU CG C 27.156 . 1 605 65 65 LEU CD1 C 23.967 . 1 606 65 65 LEU CD2 C 24.927 . 1 607 65 65 LEU N N 121.973 . 1 608 66 66 LYS H H 8.238 0.002 1 609 66 66 LYS HA H 4.606 0.001 1 610 66 66 LYS HB2 H 1.794 0.001 1 611 66 66 LYS HB3 H 1.794 0.001 1 612 66 66 LYS HG2 H 1.417 . 1 613 66 66 LYS HG3 H 1.447 . 1 614 66 66 LYS HD2 H 1.697 . 1 615 66 66 LYS HD3 H 1.697 . 1 616 66 66 LYS HE2 H 3.003 . 1 617 66 66 LYS HE3 H 3.003 . 1 618 66 66 LYS CA C 53.955 . 1 619 66 66 LYS CB C 32.769 0.006 1 620 66 66 LYS CG C 24.702 . 1 621 66 66 LYS CD C 29.074 . 1 622 66 66 LYS CE C 41.994 . 1 623 66 66 LYS N N 123.484 . 1 624 67 67 PRO HA H 4.381 . 1 625 67 67 PRO HB2 H 1.905 0.006 1 626 67 67 PRO HB3 H 2.276 0.007 1 627 67 67 PRO HG2 H 1.901 0.001 1 628 67 67 PRO HG3 H 1.900 . 1 629 67 67 PRO HD2 H 3.622 0.002 1 630 67 67 PRO HD3 H 3.795 0.004 1 631 67 67 PRO CA C 63.018 . 1 632 67 67 PRO CB C 32.169 0.004 1 633 67 67 PRO CG C 27.474 . 1 634 67 67 PRO CD C 50.682 0.041 1 635 68 68 ALA H H 8.307 0.001 1 636 68 68 ALA HA H 4.295 0.001 1 637 68 68 ALA HB H 1.392 . 1 638 68 68 ALA CA C 52.446 . 1 639 68 68 ALA CB C 19.395 . 1 640 68 68 ALA N N 124.654 . 1 641 69 69 LYS H H 8.180 0.001 1 642 69 69 LYS HA H 4.352 0.002 1 643 69 69 LYS HB2 H 1.850 0.003 1 644 69 69 LYS HB3 H 1.779 0.004 1 645 69 69 LYS HG2 H 1.434 0.001 1 646 69 69 LYS HG3 H 1.434 0.001 1 647 69 69 LYS HD2 H 1.694 0.001 1 648 69 69 LYS HD3 H 1.694 0.001 1 649 69 69 LYS HE2 H 3.005 0.002 1 650 69 69 LYS HE3 H 3.004 0.002 1 651 69 69 LYS CA C 56.242 . 1 652 69 69 LYS CB C 33.274 0.011 1 653 69 69 LYS CG C 24.702 . 1 654 69 69 LYS CD C 29.074 . 1 655 69 69 LYS CE C 41.994 . 1 656 69 69 LYS N N 120.098 . 1 657 70 70 SER H H 8.259 0.003 1 658 70 70 SER HA H 4.439 . 1 659 70 70 SER HB2 H 3.866 . 1 660 70 70 SER HB3 H 3.866 . 1 661 70 70 SER CB C 63.945 . 1 662 70 70 SER N N 117.744 . 1 663 71 71 ALA H H 8.018 . 1 664 71 71 ALA CA C 53.361 . 1 665 71 71 ALA CB C 20.113 . 1 666 71 71 ALA N N 129.975 . 1 stop_ save_