data_34432 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein allostery of the WW domain at atomic resolution: apo structure ; _BMRB_accession_number 34432 _BMRB_flat_file_name bmr34432.str _Entry_type original _Submission_date 2019-09-18 _Accession_date 2019-09-18 _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 Strotz D. . . 2 Orts J. . . 3 Friedmann M. . . 4 Guntert P. . . 5 Vogeli B. . . 6 Riek R. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 214 "13C chemical shifts" 109 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-25 original BMRB . stop_ _Original_release_date 2019-11-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein allostery of the WW domain at atomic resolution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32797659 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Strotz Dean . . 2 Orts Julilen . . 3 Kadavath Harindranath . . 4 Friedmann Michael . . 5 Ghosh Dhiman . . 6 Olsson Simon . . 7 Chi Celestine . . 8 Pokharna Aditya . . 9 Guntert Peter . . 10 Vogeli Beat . . 11 Riek Roland . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _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 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (E.C.5.2.1.8)' _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 4105.579 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; SKLPPGWEKRMSRNSGRVYY FNHITNASQFERPSG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 5 SER 2 6 LYS 3 7 LEU 4 8 PRO 5 9 PRO 6 10 GLY 7 11 TRP 8 12 GLU 9 13 LYS 10 14 ARG 11 15 MET 12 16 SER 13 17 ARG 14 18 ASN 15 19 SER 16 20 GLY 17 21 ARG 18 22 VAL 19 23 TYR 20 24 TYR 21 25 PHE 22 26 ASN 23 27 HIS 24 28 ILE 25 29 THR 26 30 ASN 27 31 ALA 28 32 SER 29 33 GLN 30 34 PHE 31 35 GLU 32 36 ARG 33 37 PRO 34 38 SER 35 39 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 PIN1 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 '1.2 nM [U-100% 13C; U-100% 15N] Pin1 WW domain, 97% H2O/3% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 nM '[U-100% 13C; U-100% 15N]' K2PO4 10 mM 'natural abundance' NaCl 100 mM 'natural abundance' NaN3 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.98.12 loop_ _Vendor _Address _Electronic_address 'Gunter, Buchner' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.0 . pH pressure 1 . atm temperature 277.15 . 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 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 '3D NOESY' 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 5 1 SER HA H 4.098 0.020 1 2 5 1 SER CA C 57.441 0.400 1 3 6 2 LYS HA H 4.355 0.020 1 4 6 2 LYS HB2 H 1.825 0.020 2 5 6 2 LYS HB3 H 1.759 0.020 2 6 6 2 LYS HG2 H 1.454 0.020 2 7 6 2 LYS HG3 H 1.454 0.020 2 8 6 2 LYS HD2 H 1.684 0.020 1 9 6 2 LYS HE2 H 2.996 0.020 2 10 6 2 LYS HE3 H 2.996 0.020 2 11 6 2 LYS CB C 33.510 0.400 1 12 6 2 LYS CG C 24.657 0.400 1 13 6 2 LYS CD C 29.416 0.400 1 14 6 2 LYS CE C 42.187 0.400 1 15 7 3 LEU H H 8.696 0.020 1 16 7 3 LEU HA H 4.466 0.020 1 17 7 3 LEU HB2 H 1.791 0.020 1 18 7 3 LEU HB3 H 1.386 0.020 1 19 7 3 LEU HG H 1.866 0.020 1 20 7 3 LEU HD1 H 0.740 0.020 2 21 7 3 LEU HD2 H 1.043 0.020 2 22 7 3 LEU CA C 53.207 0.400 1 23 7 3 LEU CB C 41.996 0.400 1 24 7 3 LEU CG C 27.428 0.400 1 25 7 3 LEU CD1 C 26.598 0.400 2 26 7 3 LEU CD2 C 24.031 0.400 2 27 7 3 LEU N N 125.143 0.400 1 28 8 4 PRO HA H 4.818 0.020 1 29 8 4 PRO HB2 H 1.969 0.020 1 30 8 4 PRO HB3 H 2.583 0.020 1 31 8 4 PRO HG2 H 1.744 0.020 1 32 8 4 PRO HG3 H 1.617 0.020 1 33 8 4 PRO HD2 H 2.979 0.020 1 34 8 4 PRO HD3 H 3.653 0.020 1 35 8 4 PRO CB C 29.919 0.400 1 36 8 4 PRO CG C 27.543 0.400 1 37 8 4 PRO CD C 50.542 0.400 1 38 9 5 PRO HA H 4.329 0.020 1 39 9 5 PRO HB2 H 2.324 0.020 2 40 9 5 PRO HB3 H 1.843 0.020 2 41 9 5 PRO HG2 H 2.033 0.020 2 42 9 5 PRO HG3 H 2.126 0.020 2 43 9 5 PRO HD2 H 3.613 0.020 1 44 9 5 PRO HD3 H 3.903 0.020 1 45 9 5 PRO CA C 64.420 0.400 1 46 9 5 PRO CB C 32.170 0.400 1 47 9 5 PRO CG C 27.899 0.400 1 48 9 5 PRO CD C 50.683 0.400 1 49 10 6 GLY H H 8.795 0.020 1 50 10 6 GLY HA2 H 3.210 0.020 1 51 10 6 GLY HA3 H 4.008 0.020 1 52 10 6 GLY CA C 45.153 0.400 1 53 10 6 GLY N N 112.094 0.400 1 54 11 7 TRP H H 7.334 0.020 1 55 11 7 TRP HA H 5.176 0.020 1 56 11 7 TRP HB2 H 3.212 0.020 1 57 11 7 TRP HB3 H 2.922 0.020 1 58 11 7 TRP HD1 H 6.928 0.020 1 59 11 7 TRP HE1 H 10.655 0.020 1 60 11 7 TRP HE3 H 7.336 0.020 1 61 11 7 TRP HZ2 H 7.411 0.020 1 62 11 7 TRP HZ3 H 6.932 0.020 1 63 11 7 TRP HH2 H 6.971 0.020 1 64 11 7 TRP CA C 57.464 0.400 1 65 11 7 TRP CB C 32.611 0.400 1 66 11 7 TRP CD1 C 127.989 0.400 1 67 11 7 TRP CE3 C 120.368 0.400 1 68 11 7 TRP CZ2 C 115.036 0.400 1 69 11 7 TRP CZ3 C 123.048 0.400 1 70 11 7 TRP CH2 C 125.402 0.400 1 71 11 7 TRP N N 117.765 0.400 1 72 11 7 TRP NE1 N 130.091 0.400 1 73 12 8 GLU H H 9.731 0.020 1 74 12 8 GLU HA H 4.813 0.020 1 75 12 8 GLU HB2 H 2.205 0.020 2 76 12 8 GLU HB3 H 2.205 0.020 2 77 12 8 GLU HG2 H 2.510 0.020 1 78 12 8 GLU HG3 H 2.314 0.020 1 79 12 8 GLU CA C 54.803 0.400 1 80 12 8 GLU CB C 34.609 0.400 1 81 12 8 GLU CG C 36.499 0.400 1 82 12 8 GLU N N 121.053 0.400 1 83 13 9 LYS H H 9.023 0.020 1 84 13 9 LYS HA H 4.316 0.020 1 85 13 9 LYS HB2 H 1.619 0.020 1 86 13 9 LYS HB3 H 1.771 0.020 1 87 13 9 LYS HG2 H 1.039 0.020 2 88 13 9 LYS HG3 H 0.967 0.020 2 89 13 9 LYS HD2 H 1.657 0.020 2 90 13 9 LYS HD3 H 1.727 0.020 2 91 13 9 LYS HE2 H 2.908 0.020 2 92 13 9 LYS HE3 H 2.908 0.020 2 93 13 9 LYS CA C 56.424 0.400 1 94 13 9 LYS CB C 33.954 0.400 1 95 13 9 LYS CG C 25.198 0.400 1 96 13 9 LYS CD C 29.988 0.400 1 97 13 9 LYS CE C 42.106 0.400 1 98 13 9 LYS N N 126.271 0.400 1 99 14 10 ARG H H 8.937 0.020 1 100 14 10 ARG HA H 4.431 0.020 1 101 14 10 ARG HB2 H 0.084 0.020 1 102 14 10 ARG HB3 H 1.307 0.020 1 103 14 10 ARG HG2 H 1.370 0.020 1 104 14 10 ARG HG3 H 1.216 0.020 1 105 14 10 ARG HD2 H 2.885 0.020 2 106 14 10 ARG HD3 H 2.620 0.020 2 107 14 10 ARG HE H 6.972 0.020 1 108 14 10 ARG CA C 54.684 0.400 1 109 14 10 ARG CB C 34.791 0.400 1 110 14 10 ARG CG C 28.074 0.400 1 111 14 10 ARG CD C 43.808 0.400 1 112 14 10 ARG N N 128.367 0.400 1 113 15 11 MET H H 8.228 0.020 1 114 15 11 MET HA H 4.960 0.020 1 115 15 11 MET HB2 H 1.821 0.020 2 116 15 11 MET HB3 H 1.821 0.020 2 117 15 11 MET HG2 H 2.379 0.020 2 118 15 11 MET HG3 H 2.278 0.020 2 119 15 11 MET CB C 34.645 0.400 1 120 15 11 MET CG C 31.838 0.400 1 121 15 11 MET N N 117.847 0.400 1 122 16 12 SER H H 8.982 0.020 1 123 16 12 SER HA H 4.647 0.020 1 124 16 12 SER HB2 H 4.050 0.020 1 125 16 12 SER HB3 H 4.113 0.020 1 126 16 12 SER CA C 58.442 0.400 1 127 16 12 SER CB C 63.671 0.400 1 128 16 12 SER N N 121.904 0.400 1 129 17 13 ARG H H 9.276 0.020 1 130 17 13 ARG HA H 4.080 0.020 1 131 17 13 ARG HB2 H 1.847 0.020 2 132 17 13 ARG HB3 H 1.847 0.020 2 133 17 13 ARG HG2 H 1.665 0.020 2 134 17 13 ARG HG3 H 1.710 0.020 2 135 17 13 ARG HD2 H 3.195 0.020 2 136 17 13 ARG HD3 H 3.195 0.020 2 137 17 13 ARG CA C 58.468 0.400 1 138 17 13 ARG CB C 30.193 0.400 1 139 17 13 ARG CG C 27.350 0.400 1 140 17 13 ARG CD C 43.271 0.400 1 141 17 13 ARG N N 128.523 0.400 1 142 18 14 ASN H H 8.606 0.020 1 143 18 14 ASN HA H 4.583 0.020 1 144 18 14 ASN HB2 H 2.814 0.020 2 145 18 14 ASN HB3 H 2.814 0.020 2 146 18 14 ASN HD21 H 7.825 0.020 1 147 18 14 ASN HD22 H 7.026 0.020 1 148 18 14 ASN CA C 55.303 0.400 1 149 18 14 ASN CB C 38.697 0.400 1 150 18 14 ASN N N 116.322 0.400 1 151 18 14 ASN ND2 N 114.156 0.400 1 152 19 15 SER HA H 4.509 0.020 1 153 19 15 SER HB2 H 3.829 0.020 2 154 19 15 SER HB3 H 3.966 0.020 2 155 19 15 SER CA C 58.357 0.400 1 156 19 15 SER CB C 65.094 0.400 1 157 20 16 GLY H H 8.019 0.020 1 158 20 16 GLY HA2 H 4.029 0.020 2 159 20 16 GLY HA3 H 3.930 0.020 2 160 20 16 GLY CA C 46.198 0.400 1 161 20 16 GLY N N 111.905 0.400 1 162 21 17 ARG H H 7.820 0.020 1 163 21 17 ARG HA H 4.358 0.020 1 164 21 17 ARG HB2 H 1.723 0.020 1 165 21 17 ARG HB3 H 1.920 0.020 1 166 21 17 ARG HD2 H 2.982 0.020 1 167 21 17 ARG HD3 H 2.827 0.020 1 168 21 17 ARG HE H 6.946 0.020 1 169 21 17 ARG HH21 H 6.357 0.020 2 170 21 17 ARG HH22 H 6.133 0.020 2 171 21 17 ARG CA C 56.555 0.400 1 172 21 17 ARG CB C 31.960 0.400 1 173 21 17 ARG CD C 43.700 0.400 1 174 21 17 ARG N N 119.770 0.400 1 175 21 17 ARG NH2 N 69.934 0.400 1 176 22 18 VAL H H 8.652 0.020 1 177 22 18 VAL HA H 4.557 0.020 1 178 22 18 VAL HB H 1.944 0.020 1 179 22 18 VAL HG1 H 0.752 0.020 2 180 22 18 VAL HG2 H 1.030 0.020 2 181 22 18 VAL CA C 62.703 0.400 1 182 22 18 VAL CB C 32.954 0.400 1 183 22 18 VAL CG1 C 21.687 0.400 2 184 22 18 VAL CG2 C 22.494 0.400 2 185 22 18 VAL N N 126.887 0.400 1 186 23 19 TYR H H 8.715 0.020 1 187 23 19 TYR HA H 4.797 0.020 1 188 23 19 TYR HB2 H 2.558 0.020 1 189 23 19 TYR HB3 H 2.872 0.020 1 190 23 19 TYR HD1 H 6.929 0.020 1 191 23 19 TYR HD2 H 6.929 0.020 1 192 23 19 TYR HE1 H 6.438 0.020 1 193 23 19 TYR HE2 H 6.438 0.020 1 194 23 19 TYR CA C 55.873 0.400 1 195 23 19 TYR CB C 40.221 0.400 1 196 23 19 TYR CD1 C 134.204 0.400 3 197 23 19 TYR CE1 C 117.581 0.400 3 198 23 19 TYR N N 123.244 0.400 1 199 24 20 TYR H H 9.158 0.020 1 200 24 20 TYR HA H 5.283 0.020 1 201 24 20 TYR HB2 H 2.624 0.020 1 202 24 20 TYR HB3 H 2.882 0.020 1 203 24 20 TYR HD1 H 6.790 0.020 1 204 24 20 TYR HD2 H 6.790 0.020 1 205 24 20 TYR HE1 H 6.703 0.020 1 206 24 20 TYR HE2 H 6.703 0.020 1 207 24 20 TYR CA C 57.113 0.400 1 208 24 20 TYR CB C 41.444 0.400 1 209 24 20 TYR CD1 C 133.760 0.400 3 210 24 20 TYR CE1 C 117.149 0.400 3 211 24 20 TYR N N 117.336 0.400 1 212 25 21 PHE H H 9.357 0.020 1 213 25 21 PHE HA H 5.648 0.020 1 214 25 21 PHE HB2 H 2.918 0.020 1 215 25 21 PHE HB3 H 2.531 0.020 1 216 25 21 PHE HD1 H 6.918 0.020 1 217 25 21 PHE HD2 H 6.918 0.020 1 218 25 21 PHE HE1 H 6.997 0.020 1 219 25 21 PHE HE2 H 6.997 0.020 1 220 25 21 PHE HZ H 7.292 0.020 1 221 25 21 PHE CA C 55.947 0.400 1 222 25 21 PHE CB C 44.597 0.400 1 223 25 21 PHE CD1 C 131.648 0.400 3 224 25 21 PHE CE1 C 130.824 0.400 3 225 25 21 PHE CZ C 130.560 0.400 1 226 25 21 PHE N N 124.521 0.400 1 227 26 22 ASN H H 8.229 0.020 1 228 26 22 ASN HA H 4.349 0.020 1 229 26 22 ASN HB2 H -0.763 0.020 1 230 26 22 ASN HB3 H 1.953 0.020 1 231 26 22 ASN HD21 H 4.123 0.020 1 232 26 22 ASN HD22 H 6.600 0.020 1 233 26 22 ASN CA C 50.690 0.400 1 234 26 22 ASN CB C 38.016 0.400 1 235 26 22 ASN N N 129.608 0.400 1 236 26 22 ASN ND2 N 110.126 0.400 1 237 27 23 HIS H H 8.156 0.020 1 238 27 23 HIS HA H 4.114 0.020 1 239 27 23 HIS HB2 H 3.115 0.020 2 240 27 23 HIS HB3 H 3.367 0.020 2 241 27 23 HIS HD2 H 7.130 0.020 1 242 27 23 HIS CA C 57.447 0.400 1 243 27 23 HIS CB C 29.082 0.400 1 244 27 23 HIS CD2 C 120.564 0.400 1 245 27 23 HIS N N 120.552 0.400 1 246 28 24 ILE H H 8.368 0.020 1 247 28 24 ILE HA H 3.804 0.020 1 248 28 24 ILE HB H 1.959 0.020 1 249 28 24 ILE HG12 H 0.912 0.020 1 250 28 24 ILE HG13 H 1.208 0.020 1 251 28 24 ILE HG2 H 0.734 0.020 1 252 28 24 ILE HD1 H 0.692 0.020 1 253 28 24 ILE CA C 63.543 0.400 1 254 28 24 ILE CB C 37.323 0.400 1 255 28 24 ILE CG1 C 28.031 0.400 1 256 28 24 ILE CG2 C 17.111 0.400 1 257 28 24 ILE CD1 C 12.280 0.400 1 258 28 24 ILE N N 122.265 0.400 1 259 29 25 THR H H 7.304 0.020 1 260 29 25 THR HA H 4.058 0.020 1 261 29 25 THR HB H 4.201 0.020 1 262 29 25 THR HG1 H 5.104 0.020 1 263 29 25 THR HG2 H 0.899 0.020 1 264 29 25 THR CA C 61.386 0.400 1 265 29 25 THR CB C 70.234 0.400 1 266 29 25 THR CG2 C 21.240 0.400 1 267 29 25 THR N N 108.150 0.400 1 268 30 26 ASN H H 8.043 0.020 1 269 30 26 ASN HA H 4.102 0.020 1 270 30 26 ASN HB2 H 3.097 0.020 1 271 30 26 ASN HB3 H 2.897 0.020 1 272 30 26 ASN HD21 H 7.503 0.020 2 273 30 26 ASN HD22 H 6.885 0.020 2 274 30 26 ASN CA C 55.256 0.400 1 275 30 26 ASN CB C 37.640 0.400 1 276 30 26 ASN N N 118.273 0.400 1 277 30 26 ASN ND2 N 113.682 0.400 1 278 31 27 ALA H H 7.120 0.020 1 279 31 27 ALA HA H 4.392 0.020 1 280 31 27 ALA HB H 1.221 0.020 1 281 31 27 ALA CA C 52.342 0.400 1 282 31 27 ALA CB C 20.990 0.400 1 283 31 27 ALA N N 122.285 0.400 1 284 32 28 SER H H 8.395 0.020 1 285 32 28 SER HA H 6.063 0.020 1 286 32 28 SER HB2 H 3.870 0.020 2 287 32 28 SER HB3 H 3.777 0.020 2 288 32 28 SER CA C 57.193 0.400 1 289 32 28 SER CB C 66.775 0.400 1 290 32 28 SER N N 112.605 0.400 1 291 33 29 GLN H H 9.381 0.020 1 292 33 29 GLN HA H 4.849 0.020 1 293 33 29 GLN HB2 H 2.527 0.020 2 294 33 29 GLN HB3 H 2.173 0.020 2 295 33 29 GLN HE21 H 7.427 0.020 2 296 33 29 GLN HE22 H 6.754 0.020 2 297 33 29 GLN CA C 54.987 0.400 1 298 33 29 GLN CB C 31.949 0.400 1 299 33 29 GLN N N 117.286 0.400 1 300 33 29 GLN NE2 N 113.492 0.400 1 301 34 30 PHE H H 8.993 0.020 1 302 34 30 PHE HA H 4.787 0.020 1 303 34 30 PHE HB2 H 2.928 0.020 1 304 34 30 PHE HB3 H 3.399 0.020 1 305 34 30 PHE HD1 H 7.612 0.020 1 306 34 30 PHE HD2 H 7.612 0.020 1 307 34 30 PHE HE1 H 7.232 0.020 1 308 34 30 PHE HE2 H 7.232 0.020 1 309 34 30 PHE HZ H 7.171 0.020 1 310 34 30 PHE CA C 61.178 0.400 1 311 34 30 PHE CB C 39.879 0.400 1 312 34 30 PHE CD1 C 131.952 0.400 3 313 34 30 PHE CE1 C 131.607 0.400 3 314 34 30 PHE CZ C 130.138 0.400 1 315 34 30 PHE N N 119.431 0.400 1 316 35 31 GLU H H 8.106 0.020 1 317 35 31 GLU HA H 4.284 0.020 1 318 35 31 GLU HB2 H 1.863 0.020 1 319 35 31 GLU HB3 H 1.788 0.020 1 320 35 31 GLU HG2 H 2.291 0.020 1 321 35 31 GLU HG3 H 2.209 0.020 1 322 35 31 GLU CA C 56.293 0.400 1 323 35 31 GLU CB C 29.898 0.400 1 324 35 31 GLU CG C 36.508 0.400 1 325 35 31 GLU N N 119.112 0.400 1 326 36 32 ARG H H 8.631 0.020 1 327 36 32 ARG HA H 2.707 0.020 1 328 36 32 ARG HB2 H 1.346 0.020 2 329 36 32 ARG HB3 H 1.346 0.020 2 330 36 32 ARG HG2 H 1.140 0.020 2 331 36 32 ARG HG3 H 0.845 0.020 2 332 36 32 ARG CA C 54.393 0.400 1 333 36 32 ARG CB C 30.048 0.400 1 334 36 32 ARG CG C 27.235 0.400 1 335 36 32 ARG N N 126.536 0.400 1 336 37 33 PRO HA H 3.846 0.020 1 337 37 33 PRO HB2 H 0.778 0.020 1 338 37 33 PRO HB3 H 0.724 0.020 1 339 37 33 PRO HG2 H 0.450 0.020 1 340 37 33 PRO HG3 H -0.157 0.020 1 341 37 33 PRO HD2 H 2.155 0.020 1 342 37 33 PRO HD3 H 2.453 0.020 1 343 37 33 PRO CA C 62.190 0.400 1 344 37 33 PRO CB C 31.457 0.400 1 345 37 33 PRO CG C 25.752 0.400 1 346 37 33 PRO CD C 50.131 0.400 1 347 38 34 SER H H 8.243 0.020 1 348 38 34 SER HA H 4.254 0.020 1 349 38 34 SER HB2 H 3.754 0.020 2 350 38 34 SER HB3 H 3.674 0.020 2 351 38 34 SER CA C 57.990 0.400 1 352 38 34 SER CB C 64.589 0.400 1 353 38 34 SER N N 116.029 0.400 1 354 39 35 GLY H H 7.981 0.020 1 355 39 35 GLY HA2 H 3.734 0.020 2 356 39 35 GLY HA3 H 3.707 0.020 2 357 39 35 GLY CA C 46.203 0.400 1 358 39 35 GLY N N 117.079 0.400 1 stop_ save_