data_34001 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; D11 bound [S39_PQ]-IGF-II ; _BMRB_accession_number 34001 _BMRB_flat_file_name bmr34001.str _Entry_type original _Submission_date 2016-05-23 _Accession_date 2016-05-23 _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 Hexnerova R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 184 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-08-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34000 'D11 bound IGF-II' 34002 'D11 bound [N29, S39_PQ]-IGF-II' stop_ _Original_release_date 2016-08-01 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Probing Receptor Specificity by Sampling the Conformational Space of the Insulin-like Growth Factor II C-domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27510031 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hexnerova Rozalie . . 2 Krizkova Kvetoslava . . 3 Fabry Milan . . 4 Sieglova Irena . . 5 Kedrova Katerina . . 6 Collinsova Michaela . . 7 Ullrichova Pavlina . . 8 Srb Pavel . . 9 Williams Christopher . . 10 Crump Matthew P. . 11 Tosner Zdenek . . 12 Jiracek Jiri . . 13 Veverka Vaclav . . 14 Zakova Lenka . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 291 _Journal_issue 40 _Journal_ISSN 1083-351X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21234 _Page_last 21245 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Insulin-like growth factor II' _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-like growth factor II' _Molecular_mass 7709.715 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; AYRPSETLCGGELVDTLQFV CGDRGFYFSRPASRVSRRSP QRGIVEECCFRSCDLALLET YCATPAKSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 TYR 3 3 ARG 4 4 PRO 5 5 SER 6 6 GLU 7 7 THR 8 8 LEU 9 9 CYS 10 10 GLY 11 11 GLY 12 12 GLU 13 13 LEU 14 14 VAL 15 15 ASP 16 16 THR 17 17 LEU 18 18 GLN 19 19 PHE 20 20 VAL 21 21 CYS 22 22 GLY 23 23 ASP 24 24 ARG 25 25 GLY 26 26 PHE 27 27 TYR 28 28 PHE 29 29 SER 30 30 ARG 31 31 PRO 32 32 ALA 33 33 SER 34 34 ARG 35 35 VAL 36 36 SER 37 37 ARG 38 38 ARG 39 39 SER 40 40 PRO 41 41 GLN 42 42 ARG 43 43 GLY 44 44 ILE 45 45 VAL 46 46 GLU 47 47 GLU 48 48 CYS 49 49 CYS 50 50 PHE 51 51 ARG 52 52 SER 53 53 CYS 54 54 ASP 55 55 LEU 56 56 ALA 57 57 LEU 58 58 LEU 59 59 GLU 60 60 THR 61 61 TYR 62 62 CYS 63 63 ALA 64 64 THR 65 65 PRO 66 66 ALA 67 67 LYS 68 68 SER 69 69 GLU 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 'IGF2, PP1446' 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 '20 mM d4 acetic acid, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'acetic acid' 20 mM d4 H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'Hoegenauer, Koraimann, Kungl, Vriend' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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_ ####################### # 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 . mM pH 4.2 . pH pressure 1 . atm temperature 308 . 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_ _Software_label $software_2 stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' 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 ALA H H 8.594 0.020 . 2 1 1 ALA HA H 4.438 0.020 . 3 1 1 ALA HB H 1.431 0.020 . 4 1 1 ALA CA C 52.435 0.200 . 5 1 1 ALA CB C 19.557 0.200 . 6 1 1 ALA N N 123.652 0.200 . 7 2 2 TYR H H 8.377 0.020 . 8 2 2 TYR HA H 4.653 0.020 . 9 2 2 TYR HB2 H 3.115 0.020 . 10 2 2 TYR HB3 H 3.038 0.020 . 11 2 2 TYR HD1 H 7.214 0.020 . 12 2 2 TYR HD2 H 7.214 0.020 . 13 2 2 TYR HE1 H 6.918 0.020 . 14 2 2 TYR HE2 H 6.918 0.020 . 15 2 2 TYR CB C 39.046 0.200 . 16 2 2 TYR CD1 C 133.295 0.200 . 17 2 2 TYR CE1 C 118.225 0.200 . 18 2 2 TYR N N 120.587 0.200 . 19 3 3 ARG H H 8.210 0.020 . 20 3 3 ARG HA H 4.673 0.020 . 21 3 3 ARG HB2 H 1.878 0.020 . 22 3 3 ARG HB3 H 1.739 0.020 . 23 3 3 ARG HG2 H 1.675 0.020 . 24 3 3 ARG HG3 H 1.675 0.020 . 25 3 3 ARG HD2 H 3.284 0.020 . 26 3 3 ARG HD3 H 3.284 0.020 . 27 3 3 ARG CB C 30.994 0.200 . 28 3 3 ARG CG C 26.867 0.200 . 29 3 3 ARG CD C 43.536 0.200 . 30 3 3 ARG N N 125.719 0.200 . 31 4 4 PRO HA H 4.465 0.020 . 32 4 4 PRO HB2 H 2.423 0.020 . 33 4 4 PRO HB3 H 2.066 0.020 . 34 4 4 PRO HG2 H 2.098 0.020 . 35 4 4 PRO HG3 H 2.098 0.020 . 36 4 4 PRO HD2 H 3.694 0.020 . 37 4 4 PRO HD3 H 3.635 0.020 . 38 4 4 PRO CA C 63.283 0.200 . 39 4 4 PRO CB C 32.219 0.200 . 40 4 4 PRO CG C 27.370 0.200 . 41 4 4 PRO CD C 50.736 0.200 . 42 5 5 SER H H 8.311 0.020 . 43 5 5 SER HA H 4.535 0.020 . 44 5 5 SER HB2 H 4.017 0.020 . 45 5 5 SER HB3 H 4.017 0.020 . 46 5 5 SER CB C 64.016 0.200 . 47 5 5 SER N N 115.274 0.200 . 48 6 6 GLU H H 8.570 0.020 . 49 6 6 GLU HA H 4.571 0.020 . 50 6 6 GLU HB2 H 2.252 0.020 . 51 6 6 GLU HB3 H 2.111 0.020 . 52 6 6 GLU HG2 H 2.439 0.020 . 53 6 6 GLU HG3 H 2.439 0.020 . 54 6 6 GLU CB C 29.787 0.200 . 55 6 6 GLU CG C 34.905 0.200 . 56 6 6 GLU N N 122.286 0.200 . 57 7 7 THR H H 8.026 0.020 . 58 7 7 THR HA H 4.634 0.020 . 59 7 7 THR HB H 4.631 0.020 . 60 7 7 THR HG2 H 1.051 0.020 . 61 7 7 THR CG2 C 22.527 0.200 . 62 7 7 THR N N 113.866 0.200 . 63 8 8 LEU H H 8.715 0.020 . 64 8 8 LEU HA H 4.721 0.020 . 65 8 8 LEU HB2 H 1.677 0.020 . 66 8 8 LEU HB3 H 1.427 0.020 . 67 8 8 LEU HG H 1.287 0.020 . 68 8 8 LEU HD1 H 0.957 0.020 . 69 8 8 LEU HD2 H 0.925 0.020 . 70 8 8 LEU CB C 44.936 0.200 . 71 8 8 LEU CG C 26.826 0.200 . 72 8 8 LEU CD1 C 24.266 0.200 . 73 8 8 LEU CD2 C 26.243 0.200 . 74 8 8 LEU N N 124.930 0.200 . 75 9 9 CYS H H 8.514 0.020 . 76 9 9 CYS HA H 5.026 0.020 . 77 9 9 CYS HB2 H 3.299 0.020 . 78 9 9 CYS HB3 H 2.957 0.020 . 79 9 9 CYS CB C 48.505 0.200 . 80 9 9 CYS N N 119.506 0.200 . 81 10 10 GLY H H 9.113 0.020 . 82 10 10 GLY HA2 H 4.030 0.020 . 83 10 10 GLY HA3 H 3.928 0.020 . 84 10 10 GLY CA C 47.108 0.200 . 85 10 10 GLY N N 109.252 0.200 . 86 11 11 GLY H H 9.055 0.020 . 87 11 11 GLY HA2 H 3.933 0.020 . 88 11 11 GLY HA3 H 3.841 0.020 . 89 11 11 GLY CA C 47.368 0.200 . 90 11 11 GLY N N 113.624 0.200 . 91 12 12 GLU H H 8.870 0.020 . 92 12 12 GLU HA H 4.173 0.020 . 93 12 12 GLU HB2 H 2.380 0.020 . 94 12 12 GLU HB3 H 2.083 0.020 . 95 12 12 GLU HG2 H 2.705 0.020 . 96 12 12 GLU HG3 H 2.593 0.020 . 97 12 12 GLU CA C 60.207 0.200 . 98 12 12 GLU CB C 29.049 0.200 . 99 12 12 GLU CG C 36.340 0.200 . 100 12 12 GLU N N 121.796 0.200 . 101 13 13 LEU H H 7.228 0.020 . 102 13 13 LEU HA H 3.911 0.020 . 103 13 13 LEU HB2 H 2.184 0.020 . 104 13 13 LEU HB3 H 1.156 0.020 . 105 13 13 LEU HG H 1.379 0.020 . 106 13 13 LEU HD1 H 0.948 0.020 . 107 13 13 LEU HD2 H 0.760 0.020 . 108 13 13 LEU CA C 58.423 0.200 . 109 13 13 LEU CB C 40.267 0.200 . 110 13 13 LEU CG C 27.477 0.200 . 111 13 13 LEU CD1 C 25.749 0.200 . 112 13 13 LEU CD2 C 22.672 0.200 . 113 13 13 LEU N N 124.051 0.200 . 114 14 14 VAL H H 7.563 0.020 . 115 14 14 VAL HA H 3.463 0.020 . 116 14 14 VAL HB H 2.266 0.020 . 117 14 14 VAL HG1 H 1.240 0.020 . 118 14 14 VAL HG2 H 1.220 0.020 . 119 14 14 VAL CA C 67.622 0.200 . 120 14 14 VAL CB C 31.659 0.200 . 121 14 14 VAL CG1 C 23.026 0.200 . 122 14 14 VAL CG2 C 21.673 0.200 . 123 14 14 VAL N N 118.954 0.200 . 124 15 15 ASP H H 8.738 0.020 . 125 15 15 ASP HA H 4.670 0.020 . 126 15 15 ASP HB2 H 3.032 0.020 . 127 15 15 ASP HB3 H 2.655 0.020 . 128 15 15 ASP CB C 42.011 0.200 . 129 15 15 ASP N N 118.266 0.200 . 130 16 16 THR H H 7.993 0.020 . 131 16 16 THR HA H 4.091 0.020 . 132 16 16 THR HB H 4.327 0.020 . 133 16 16 THR HG1 H 5.170 0.020 . 134 16 16 THR HG2 H 1.332 0.020 . 135 16 16 THR CA C 68.330 0.200 . 136 16 16 THR CB C 68.048 0.200 . 137 16 16 THR CG2 C 21.692 0.200 . 138 16 16 THR N N 116.874 0.200 . 139 17 17 LEU H H 8.339 0.020 . 140 17 17 LEU HA H 3.748 0.020 . 141 17 17 LEU HB2 H 1.166 0.020 . 142 17 17 LEU HB3 H 0.258 0.020 . 143 17 17 LEU HG H 1.135 0.020 . 144 17 17 LEU HD1 H 0.440 0.020 . 145 17 17 LEU HD2 H 0.581 0.020 . 146 17 17 LEU CA C 58.774 0.200 . 147 17 17 LEU CB C 41.393 0.200 . 148 17 17 LEU CG C 27.144 0.200 . 149 17 17 LEU CD1 C 25.525 0.200 . 150 17 17 LEU CD2 C 23.998 0.200 . 151 17 17 LEU N N 124.794 0.200 . 152 18 18 GLN H H 8.327 0.020 . 153 18 18 GLN HA H 4.327 0.020 . 154 18 18 GLN HB2 H 2.516 0.020 . 155 18 18 GLN HB3 H 2.456 0.020 . 156 18 18 GLN HG2 H 2.887 0.020 . 157 18 18 GLN HG3 H 2.703 0.020 . 158 18 18 GLN HE21 H 7.431 0.020 . 159 18 18 GLN HE22 H 7.083 0.020 . 160 18 18 GLN CA C 59.139 0.200 . 161 18 18 GLN CB C 28.728 0.200 . 162 18 18 GLN CG C 34.938 0.200 . 163 18 18 GLN N N 116.751 0.200 . 164 18 18 GLN NE2 N 111.160 0.200 . 165 19 19 PHE H H 7.786 0.020 . 166 19 19 PHE HA H 3.978 0.020 . 167 19 19 PHE HB2 H 2.715 0.020 . 168 19 19 PHE HB3 H 2.399 0.020 . 169 19 19 PHE HD1 H 5.721 0.020 . 170 19 19 PHE HD2 H 5.721 0.020 . 171 19 19 PHE HE1 H 6.519 0.020 . 172 19 19 PHE HE2 H 6.519 0.020 . 173 19 19 PHE HZ H 6.641 0.020 . 174 19 19 PHE CA C 59.558 0.200 . 175 19 19 PHE CB C 40.727 0.200 . 176 19 19 PHE CD1 C 131.088 0.200 . 177 19 19 PHE CE1 C 129.106 0.200 . 178 19 19 PHE CZ C 127.638 0.200 . 179 19 19 PHE N N 119.918 0.200 . 180 20 20 VAL H H 8.668 0.020 . 181 20 20 VAL HA H 3.268 0.020 . 182 20 20 VAL HB H 1.983 0.020 . 183 20 20 VAL HG1 H 1.074 0.020 . 184 20 20 VAL HG2 H 0.898 0.020 . 185 20 20 VAL CA C 65.661 0.200 . 186 20 20 VAL CB C 32.186 0.200 . 187 20 20 VAL CG1 C 24.125 0.200 . 188 20 20 VAL CG2 C 21.186 0.200 . 189 20 20 VAL N N 117.857 0.200 . 190 21 21 CYS H H 8.571 0.020 . 191 21 21 CYS HA H 4.884 0.020 . 192 21 21 CYS HB2 H 3.452 0.020 . 193 21 21 CYS HB3 H 2.986 0.020 . 194 21 21 CYS CB C 36.430 0.200 . 195 21 21 CYS N N 114.628 0.200 . 196 22 22 GLY H H 7.952 0.020 . 197 22 22 GLY HA2 H 4.252 0.020 . 198 22 22 GLY HA3 H 4.024 0.020 . 199 22 22 GLY CA C 47.134 0.200 . 200 22 22 GLY N N 110.368 0.200 . 201 23 23 ASP H H 9.419 0.020 . 202 23 23 ASP HA H 4.815 0.020 . 203 23 23 ASP HB2 H 3.046 0.020 . 204 23 23 ASP HB3 H 2.645 0.020 . 205 23 23 ASP CB C 41.177 0.200 . 206 23 23 ASP N N 126.488 0.200 . 207 24 24 ARG H H 8.329 0.020 . 208 24 24 ARG HA H 4.143 0.020 . 209 24 24 ARG HB2 H 2.295 0.020 . 210 24 24 ARG HB3 H 2.241 0.020 . 211 24 24 ARG HG2 H 2.062 0.020 . 212 24 24 ARG HG3 H 1.855 0.020 . 213 24 24 ARG HD2 H 3.481 0.020 . 214 24 24 ARG HD3 H 3.481 0.020 . 215 24 24 ARG HE H 7.030 0.020 . 216 24 24 ARG CA C 58.730 0.200 . 217 24 24 ARG CB C 31.566 0.200 . 218 24 24 ARG CG C 27.270 0.200 . 219 24 24 ARG CD C 44.824 0.200 . 220 24 24 ARG N N 118.382 0.200 . 221 24 24 ARG NE N 83.898 0.200 . 222 25 25 GLY H H 7.296 0.020 . 223 25 25 GLY HA2 H 4.194 0.020 . 224 25 25 GLY HA3 H 3.847 0.020 . 225 25 25 GLY CA C 44.231 0.200 . 226 25 25 GLY N N 102.256 0.200 . 227 26 26 PHE H H 7.621 0.020 . 228 26 26 PHE HA H 5.359 0.020 . 229 26 26 PHE HB2 H 3.447 0.020 . 230 26 26 PHE HB3 H 2.952 0.020 . 231 26 26 PHE HD1 H 6.748 0.020 . 232 26 26 PHE HD2 H 6.748 0.020 . 233 26 26 PHE HE1 H 7.106 0.020 . 234 26 26 PHE HE2 H 7.106 0.020 . 235 26 26 PHE HZ H 7.344 0.020 . 236 26 26 PHE CA C 56.019 0.200 . 237 26 26 PHE CB C 42.424 0.200 . 238 26 26 PHE CD1 C 132.833 0.200 . 239 26 26 PHE CE1 C 131.143 0.200 . 240 26 26 PHE CZ C 129.669 0.200 . 241 26 26 PHE N N 112.620 0.200 . 242 27 27 TYR H H 8.798 0.020 . 243 27 27 TYR HA H 5.052 0.020 . 244 27 27 TYR HB2 H 3.552 0.020 . 245 27 27 TYR HB3 H 3.138 0.020 . 246 27 27 TYR HD1 H 7.236 0.020 . 247 27 27 TYR HD2 H 7.236 0.020 . 248 27 27 TYR HE1 H 6.907 0.020 . 249 27 27 TYR HE2 H 6.907 0.020 . 250 27 27 TYR CA C 55.779 0.200 . 251 27 27 TYR CB C 41.598 0.200 . 252 27 27 TYR CD1 C 133.371 0.200 . 253 27 27 TYR CE1 C 118.189 0.200 . 254 27 27 TYR N N 118.747 0.200 . 255 28 28 PHE H H 8.903 0.020 . 256 28 28 PHE HA H 4.937 0.020 . 257 28 28 PHE HB2 H 3.437 0.020 . 258 28 28 PHE HB3 H 3.224 0.020 . 259 28 28 PHE HD1 H 7.403 0.020 . 260 28 28 PHE HD2 H 7.403 0.020 . 261 28 28 PHE HE1 H 7.372 0.020 . 262 28 28 PHE HE2 H 7.372 0.020 . 263 28 28 PHE HZ H 7.413 0.020 . 264 28 28 PHE CB C 40.492 0.200 . 265 28 28 PHE CD1 C 131.431 0.200 . 266 28 28 PHE CE1 C 131.490 0.200 . 267 28 28 PHE CZ C 129.731 0.200 . 268 28 28 PHE N N 115.942 0.200 . 269 29 29 SER H H 8.123 0.020 . 270 29 29 SER HA H 5.079 0.020 . 271 29 29 SER HB2 H 4.060 0.020 . 272 29 29 SER HB3 H 4.004 0.020 . 273 29 29 SER CB C 64.981 0.200 . 274 29 29 SER N N 113.458 0.200 . 275 30 30 ARG H H 8.723 0.020 . 276 30 30 ARG HA H 4.544 0.020 . 277 30 30 ARG HB2 H 1.824 0.020 . 278 30 30 ARG HB3 H 1.690 0.020 . 279 30 30 ARG HG2 H 1.527 0.020 . 280 30 30 ARG HG3 H 1.527 0.020 . 281 30 30 ARG HD2 H 3.007 0.020 . 282 30 30 ARG HD3 H 3.007 0.020 . 283 30 30 ARG HE H 6.925 0.020 . 284 30 30 ARG CB C 30.274 0.200 . 285 30 30 ARG CG C 26.796 0.200 . 286 30 30 ARG CD C 43.525 0.200 . 287 30 30 ARG N N 122.421 0.200 . 288 30 30 ARG NE N 84.485 0.200 . 289 31 31 PRO HA H 4.316 0.020 . 290 31 31 PRO HB2 H 2.170 0.020 . 291 31 31 PRO HB3 H 1.891 0.020 . 292 31 31 PRO HG2 H 1.993 0.020 . 293 31 31 PRO HG3 H 1.868 0.020 . 294 31 31 PRO HD2 H 3.566 0.020 . 295 31 31 PRO HD3 H 3.487 0.020 . 296 31 31 PRO CA C 62.985 0.200 . 297 31 31 PRO CB C 31.964 0.200 . 298 31 31 PRO CG C 27.454 0.200 . 299 31 31 PRO CD C 50.434 0.200 . 300 32 32 ALA H H 8.493 0.020 . 301 32 32 ALA HA H 4.283 0.020 . 302 32 32 ALA HB H 1.491 0.020 . 303 32 32 ALA CA C 53.091 0.200 . 304 32 32 ALA CB C 19.482 0.200 . 305 32 32 ALA N N 124.164 0.200 . 306 33 33 SER H H 8.226 0.020 . 307 33 33 SER HA H 4.553 0.020 . 308 33 33 SER HB2 H 4.020 0.020 . 309 33 33 SER HB3 H 3.931 0.020 . 310 33 33 SER CB C 64.092 0.200 . 311 33 33 SER N N 113.592 0.200 . 312 34 34 ARG H H 8.488 0.020 . 313 34 34 ARG HA H 4.434 0.020 . 314 34 34 ARG HB2 H 2.014 0.020 . 315 34 34 ARG HB3 H 1.861 0.020 . 316 34 34 ARG HG2 H 1.724 0.020 . 317 34 34 ARG HG3 H 1.724 0.020 . 318 34 34 ARG HD2 H 3.292 0.020 . 319 34 34 ARG HD3 H 3.292 0.020 . 320 34 34 ARG CB C 30.564 0.200 . 321 34 34 ARG CG C 27.311 0.200 . 322 34 34 ARG CD C 43.451 0.200 . 323 34 34 ARG N N 122.274 0.200 . 324 35 35 VAL H H 7.947 0.020 . 325 35 35 VAL HA H 4.257 0.020 . 326 35 35 VAL HB H 2.209 0.020 . 327 35 35 VAL HG1 H 1.017 0.020 . 328 35 35 VAL HG2 H 1.004 0.020 . 329 35 35 VAL CA C 62.509 0.200 . 330 35 35 VAL CB C 32.744 0.200 . 331 35 35 VAL CG1 C 21.266 0.200 . 332 35 35 VAL CG2 C 20.558 0.200 . 333 35 35 VAL N N 118.055 0.200 . 334 36 36 SER H H 8.163 0.020 . 335 36 36 SER HA H 4.574 0.020 . 336 36 36 SER HB2 H 4.003 0.020 . 337 36 36 SER HB3 H 3.938 0.020 . 338 36 36 SER CB C 64.072 0.200 . 339 36 36 SER N N 117.906 0.200 . 340 37 37 ARG H H 8.455 0.020 . 341 37 37 ARG HA H 4.399 0.020 . 342 37 37 ARG HB2 H 2.009 0.020 . 343 37 37 ARG HB3 H 1.897 0.020 . 344 37 37 ARG HG2 H 1.752 0.020 . 345 37 37 ARG HG3 H 1.752 0.020 . 346 37 37 ARG CB C 30.516 0.200 . 347 37 37 ARG CG C 27.330 0.200 . 348 37 37 ARG N N 122.440 0.200 . 349 38 38 ARG H H 8.305 0.020 . 350 38 38 ARG HA H 4.413 0.020 . 351 38 38 ARG HB2 H 2.006 0.020 . 352 38 38 ARG HB3 H 1.846 0.020 . 353 38 38 ARG HG2 H 1.723 0.020 . 354 38 38 ARG HG3 H 1.723 0.020 . 355 38 38 ARG HD2 H 3.294 0.020 . 356 38 38 ARG HD3 H 3.294 0.020 . 357 38 38 ARG CA C 56.996 0.200 . 358 38 38 ARG CB C 30.651 0.200 . 359 38 38 ARG CG C 27.289 0.200 . 360 38 38 ARG N N 119.518 0.200 . 361 39 39 SER H H 8.008 0.020 . 362 39 39 SER HA H 4.864 0.020 . 363 39 39 SER HB2 H 3.961 0.020 . 364 39 39 SER HB3 H 3.928 0.020 . 365 39 39 SER CB C 63.666 0.200 . 366 39 39 SER N N 116.936 0.200 . 367 40 40 PRO HA H 4.559 0.020 . 368 40 40 PRO HB2 H 2.410 0.020 . 369 40 40 PRO HB3 H 2.018 0.020 . 370 40 40 PRO HG2 H 2.092 0.020 . 371 40 40 PRO HG3 H 2.092 0.020 . 372 40 40 PRO HD2 H 3.897 0.020 . 373 40 40 PRO HD3 H 3.795 0.020 . 374 40 40 PRO CA C 63.070 0.200 . 375 40 40 PRO CB C 32.271 0.200 . 376 40 40 PRO CG C 27.458 0.200 . 377 40 40 PRO CD C 50.869 0.200 . 378 41 41 GLN H H 8.580 0.020 . 379 41 41 GLN HA H 4.462 0.020 . 380 41 41 GLN HB2 H 2.192 0.020 . 381 41 41 GLN HB3 H 2.071 0.020 . 382 41 41 GLN HG2 H 2.469 0.020 . 383 41 41 GLN HG3 H 2.469 0.020 . 384 41 41 GLN HE21 H 7.423 0.020 . 385 41 41 GLN HE22 H 6.875 0.020 . 386 41 41 GLN CA C 56.105 0.200 . 387 41 41 GLN CB C 30.026 0.200 . 388 41 41 GLN CG C 34.225 0.200 . 389 41 41 GLN N N 121.227 0.200 . 390 41 41 GLN NE2 N 112.086 0.200 . 391 42 42 ARG H H 8.748 0.020 . 392 42 42 ARG HA H 4.661 0.020 . 393 42 42 ARG HB2 H 2.029 0.020 . 394 42 42 ARG HB3 H 1.902 0.020 . 395 42 42 ARG HG2 H 1.767 0.020 . 396 42 42 ARG HG3 H 1.767 0.020 . 397 42 42 ARG HD2 H 3.251 0.020 . 398 42 42 ARG HD3 H 3.251 0.020 . 399 42 42 ARG HE H 7.535 0.020 . 400 42 42 ARG CB C 32.028 0.200 . 401 42 42 ARG CG C 27.432 0.200 . 402 42 42 ARG CD C 43.553 0.200 . 403 42 42 ARG N N 122.529 0.200 . 404 42 42 ARG NE N 84.880 0.200 . 405 43 43 GLY H H 8.685 0.020 . 406 43 43 GLY HA2 H 4.666 0.020 . 407 43 43 GLY HA3 H 4.315 0.020 . 408 43 43 GLY CA C 45.479 0.200 . 409 43 43 GLY N N 111.293 0.200 . 410 44 44 ILE H H 8.020 0.020 . 411 44 44 ILE HA H 3.663 0.020 . 412 44 44 ILE HB H 0.651 0.020 . 413 44 44 ILE HG12 H 0.882 0.020 . 414 44 44 ILE HG13 H 1.035 0.020 . 415 44 44 ILE HG2 H 0.813 0.020 . 416 44 44 ILE HD1 H 0.516 0.020 . 417 44 44 ILE CA C 63.096 0.200 . 418 44 44 ILE CB C 37.201 0.200 . 419 44 44 ILE CG1 C 29.722 0.200 . 420 44 44 ILE CG2 C 18.281 0.200 . 421 44 44 ILE CD1 C 15.486 0.200 . 422 44 44 ILE N N 121.139 0.200 . 423 45 45 VAL H H 8.298 0.020 . 424 45 45 VAL HA H 3.474 0.020 . 425 45 45 VAL HB H 1.952 0.020 . 426 45 45 VAL HG1 H 1.030 0.020 . 427 45 45 VAL HG2 H 0.655 0.020 . 428 45 45 VAL CA C 66.689 0.200 . 429 45 45 VAL CB C 31.298 0.200 . 430 45 45 VAL CG1 C 23.026 0.200 . 431 45 45 VAL CG2 C 21.504 0.200 . 432 45 45 VAL N N 123.855 0.200 . 433 46 46 GLU H H 8.140 0.020 . 434 46 46 GLU HA H 3.973 0.020 . 435 46 46 GLU HB2 H 2.355 0.020 . 436 46 46 GLU HB3 H 2.133 0.020 . 437 46 46 GLU HG2 H 2.542 0.020 . 438 46 46 GLU HG3 H 2.403 0.020 . 439 46 46 GLU CA C 60.330 0.200 . 440 46 46 GLU CB C 29.310 0.200 . 441 46 46 GLU CG C 37.167 0.200 . 442 46 46 GLU N N 121.258 0.200 . 443 47 47 GLU H H 7.588 0.020 . 444 47 47 GLU HA H 4.372 0.020 . 445 47 47 GLU HB2 H 2.181 0.020 . 446 47 47 GLU HB3 H 1.980 0.020 . 447 47 47 GLU HG2 H 2.578 0.020 . 448 47 47 GLU HG3 H 2.344 0.020 . 449 47 47 GLU CA C 58.478 0.200 . 450 47 47 GLU CB C 31.394 0.200 . 451 47 47 GLU CG C 36.176 0.200 . 452 47 47 GLU N N 113.473 0.200 . 453 48 48 CYS H H 8.198 0.020 . 454 48 48 CYS HA H 5.144 0.020 . 455 48 48 CYS HB2 H 3.245 0.020 . 456 48 48 CYS HB3 H 2.921 0.020 . 457 48 48 CYS CB C 45.084 0.200 . 458 48 48 CYS N N 109.814 0.200 . 459 49 49 CYS H H 8.246 0.020 . 460 49 49 CYS HA H 4.818 0.020 . 461 49 49 CYS HB2 H 3.751 0.020 . 462 49 49 CYS HB3 H 3.207 0.020 . 463 49 49 CYS CB C 39.309 0.200 . 464 49 49 CYS N N 117.223 0.200 . 465 50 50 PHE H H 7.902 0.020 . 466 50 50 PHE HA H 4.787 0.020 . 467 50 50 PHE HB2 H 3.577 0.020 . 468 50 50 PHE HB3 H 3.352 0.020 . 469 50 50 PHE HD1 H 7.298 0.020 . 470 50 50 PHE HD2 H 7.298 0.020 . 471 50 50 PHE HE1 H 7.431 0.020 . 472 50 50 PHE HE2 H 7.431 0.020 . 473 50 50 PHE HZ H 7.361 0.020 . 474 50 50 PHE CB C 37.961 0.200 . 475 50 50 PHE CD1 C 130.646 0.200 . 476 50 50 PHE CE1 C 131.742 0.200 . 477 50 50 PHE CZ C 129.876 0.200 . 478 50 50 PHE N N 116.875 0.200 . 479 51 51 ARG H H 7.541 0.020 . 480 51 51 ARG HA H 4.484 0.020 . 481 51 51 ARG HB2 H 2.046 0.020 . 482 51 51 ARG HB3 H 1.935 0.020 . 483 51 51 ARG HG2 H 1.838 0.020 . 484 51 51 ARG HG3 H 1.767 0.020 . 485 51 51 ARG HD2 H 3.352 0.020 . 486 51 51 ARG HD3 H 3.352 0.020 . 487 51 51 ARG HE H 7.405 0.020 . 488 51 51 ARG CB C 32.428 0.200 . 489 51 51 ARG CG C 26.976 0.200 . 490 51 51 ARG CD C 44.012 0.200 . 491 51 51 ARG N N 117.940 0.200 . 492 51 51 ARG NE N 85.704 0.200 . 493 52 52 SER H H 7.772 0.020 . 494 52 52 SER HA H 4.914 0.020 . 495 52 52 SER HB2 H 3.930 0.020 . 496 52 52 SER HB3 H 3.930 0.020 . 497 52 52 SER CB C 64.774 0.200 . 498 52 52 SER N N 110.835 0.200 . 499 53 53 CYS H H 9.668 0.020 . 500 53 53 CYS HA H 5.315 0.020 . 501 53 53 CYS HB2 H 3.792 0.020 . 502 53 53 CYS HB3 H 3.421 0.020 . 503 53 53 CYS CA C 53.199 0.200 . 504 53 53 CYS CB C 47.474 0.200 . 505 53 53 CYS N N 120.465 0.200 . 506 54 54 ASP H H 7.506 0.020 . 507 54 54 ASP HA H 4.614 0.020 . 508 54 54 ASP HB2 H 3.167 0.020 . 509 54 54 ASP HB3 H 2.609 0.020 . 510 54 54 ASP CB C 42.781 0.200 . 511 54 54 ASP N N 115.680 0.200 . 512 55 55 LEU H H 7.343 0.020 . 513 55 55 LEU HA H 4.194 0.020 . 514 55 55 LEU HB2 H 2.167 0.020 . 515 55 55 LEU HB3 H 1.343 0.020 . 516 55 55 LEU HG H 2.279 0.020 . 517 55 55 LEU HD1 H 1.077 0.020 . 518 55 55 LEU HD2 H 1.298 0.020 . 519 55 55 LEU CA C 58.259 0.200 . 520 55 55 LEU CB C 42.809 0.200 . 521 55 55 LEU CG C 27.156 0.200 . 522 55 55 LEU CD1 C 22.969 0.200 . 523 55 55 LEU CD2 C 27.242 0.200 . 524 55 55 LEU N N 117.043 0.200 . 525 56 56 ALA H H 8.476 0.020 . 526 56 56 ALA HA H 4.070 0.020 . 527 56 56 ALA HB H 1.504 0.020 . 528 56 56 ALA CA C 55.308 0.200 . 529 56 56 ALA CB C 17.620 0.200 . 530 56 56 ALA N N 120.406 0.200 . 531 57 57 LEU H H 8.020 0.020 . 532 57 57 LEU HA H 4.415 0.020 . 533 57 57 LEU HB2 H 2.101 0.020 . 534 57 57 LEU HB3 H 2.035 0.020 . 535 57 57 LEU HG H 1.960 0.020 . 536 57 57 LEU HD1 H 1.160 0.020 . 537 57 57 LEU HD2 H 1.160 0.020 . 538 57 57 LEU CA C 57.907 0.200 . 539 57 57 LEU CB C 41.611 0.200 . 540 57 57 LEU CG C 28.107 0.200 . 541 57 57 LEU CD1 C 25.274 0.200 . 542 57 57 LEU N N 120.580 0.200 . 543 58 58 LEU H H 8.330 0.020 . 544 58 58 LEU HA H 4.003 0.020 . 545 58 58 LEU HB2 H 2.101 0.020 . 546 58 58 LEU HB3 H 1.640 0.020 . 547 58 58 LEU HG H 1.851 0.020 . 548 58 58 LEU HD1 H 0.817 0.020 . 549 58 58 LEU HD2 H 0.875 0.020 . 550 58 58 LEU CA C 60.222 0.200 . 551 58 58 LEU CB C 42.183 0.200 . 552 58 58 LEU CG C 27.684 0.200 . 553 58 58 LEU CD1 C 26.446 0.200 . 554 58 58 LEU CD2 C 27.770 0.200 . 555 58 58 LEU N N 123.888 0.200 . 556 59 59 GLU H H 8.030 0.020 . 557 59 59 GLU HA H 4.463 0.020 . 558 59 59 GLU HB2 H 2.255 0.020 . 559 59 59 GLU HB3 H 2.074 0.020 . 560 59 59 GLU HG2 H 2.618 0.020 . 561 59 59 GLU HG3 H 2.386 0.020 . 562 59 59 GLU CB C 29.556 0.200 . 563 59 59 GLU CG C 36.519 0.200 . 564 59 59 GLU N N 115.700 0.200 . 565 60 60 THR H H 8.039 0.020 . 566 60 60 THR HA H 4.402 0.020 . 567 60 60 THR HB H 4.419 0.020 . 568 60 60 THR HG2 H 1.598 0.020 . 569 60 60 THR CA C 64.558 0.200 . 570 60 60 THR CB C 69.782 0.200 . 571 60 60 THR CG2 C 21.714 0.200 . 572 60 60 THR N N 110.627 0.200 . 573 61 61 TYR H H 8.281 0.020 . 574 61 61 TYR HA H 4.393 0.020 . 575 61 61 TYR HB2 H 3.981 0.020 . 576 61 61 TYR HB3 H 3.110 0.020 . 577 61 61 TYR HD1 H 7.385 0.020 . 578 61 61 TYR HD2 H 7.385 0.020 . 579 61 61 TYR HE1 H 6.648 0.020 . 580 61 61 TYR HE2 H 6.648 0.020 . 581 61 61 TYR CB C 36.895 0.200 . 582 61 61 TYR CD1 C 134.317 0.200 . 583 61 61 TYR CE1 C 117.170 0.200 . 584 61 61 TYR N N 120.839 0.200 . 585 62 62 CYS H H 7.614 0.020 . 586 62 62 CYS HA H 5.332 0.020 . 587 62 62 CYS HB2 H 3.241 0.020 . 588 62 62 CYS HB3 H 2.906 0.020 . 589 62 62 CYS CA C 53.190 0.200 . 590 62 62 CYS CB C 34.459 0.200 . 591 62 62 CYS N N 116.527 0.200 . 592 63 63 ALA H H 8.218 0.020 . 593 63 63 ALA HA H 4.279 0.020 . 594 63 63 ALA HB H 1.226 0.020 . 595 63 63 ALA CA C 53.102 0.200 . 596 63 63 ALA CB C 18.732 0.200 . 597 63 63 ALA N N 125.653 0.200 . 598 64 64 THR H H 7.792 0.020 . 599 64 64 THR HA H 4.794 0.020 . 600 64 64 THR HB H 4.293 0.020 . 601 64 64 THR HG2 H 1.379 0.020 . 602 64 64 THR CB C 70.234 0.200 . 603 64 64 THR CG2 C 21.775 0.200 . 604 64 64 THR N N 112.541 0.200 . 605 65 65 PRO HA H 4.555 0.020 . 606 65 65 PRO HB2 H 2.419 0.020 . 607 65 65 PRO HB3 H 2.035 0.020 . 608 65 65 PRO HG2 H 2.156 0.020 . 609 65 65 PRO HG3 H 2.083 0.020 . 610 65 65 PRO HD2 H 3.905 0.020 . 611 65 65 PRO HD3 H 3.853 0.020 . 612 65 65 PRO CB C 32.262 0.200 . 613 65 65 PRO CG C 27.465 0.200 . 614 65 65 PRO CD C 51.161 0.200 . 615 66 66 ALA H H 8.502 0.020 . 616 66 66 ALA HA H 4.351 0.020 . 617 66 66 ALA HB H 1.489 0.020 . 618 66 66 ALA CA C 52.547 0.200 . 619 66 66 ALA CB C 19.436 0.200 . 620 66 66 ALA N N 124.372 0.200 . 621 67 67 LYS H H 8.352 0.020 . 622 67 67 LYS HA H 4.466 0.020 . 623 67 67 LYS HB2 H 1.958 0.020 . 624 67 67 LYS HB3 H 1.871 0.020 . 625 67 67 LYS HG2 H 1.536 0.020 . 626 67 67 LYS HG3 H 1.536 0.020 . 627 67 67 LYS HD2 H 1.796 0.020 . 628 67 67 LYS HD3 H 1.796 0.020 . 629 67 67 LYS HE2 H 3.100 0.020 . 630 67 67 LYS HE3 H 3.100 0.020 . 631 67 67 LYS CA C 56.333 0.200 . 632 67 67 LYS CB C 33.484 0.200 . 633 67 67 LYS CG C 24.697 0.200 . 634 67 67 LYS CD C 29.256 0.200 . 635 67 67 LYS CE C 42.255 0.200 . 636 67 67 LYS N N 120.707 0.200 . 637 68 68 SER H H 8.457 0.020 . 638 68 68 SER HA H 4.574 0.020 . 639 68 68 SER HB2 H 3.965 0.020 . 640 68 68 SER HB3 H 3.965 0.020 . 641 68 68 SER CB C 64.062 0.200 . 642 68 68 SER N N 118.189 0.200 . 643 69 69 GLU H H 8.064 0.020 . 644 69 69 GLU HA H 4.280 0.020 . 645 69 69 GLU HB2 H 2.183 0.020 . 646 69 69 GLU HB3 H 1.998 0.020 . 647 69 69 GLU HG2 H 2.336 0.020 . 648 69 69 GLU HG3 H 2.336 0.020 . 649 69 69 GLU CA C 57.873 0.200 . 650 69 69 GLU CB C 30.982 0.200 . 651 69 69 GLU N N 127.397 0.200 . stop_ save_