data_34433 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Protein allostery of the WW domain at atomic resolution ; _BMRB_accession_number 34433 _BMRB_flat_file_name bmr34433.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" 211 "13C chemical shifts" 103 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-05 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 D. . . 2 Orts J. . . 3 Kadavath H. . . 4 Friedmann M. . . 5 Ghosh D. . . 6 Olsson S. . . 7 Chi C. N. . 8 Guntert P. . . 9 Vogeli B. . . 10 Riek R. . . 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 mM [U-100% 13C; U-100% 15N] Pin1 WW domain, 4.8 mM pCdc25C, 97% H2O/3% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-100% 13C; U-100% 15N]' pCdc25C 4.8 mM 'natural abundance' 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 'Guntert, 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 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 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 6 2 LYS H H 8.787 0.020 1 2 6 2 LYS HA H 4.354 0.020 1 3 6 2 LYS HB2 H 1.821 0.020 2 4 6 2 LYS HB3 H 1.754 0.020 2 5 6 2 LYS HG2 H 1.454 0.020 2 6 6 2 LYS HG3 H 1.454 0.020 2 7 6 2 LYS HD2 H 1.680 0.020 1 8 6 2 LYS HE2 H 2.995 0.020 2 9 6 2 LYS HE3 H 2.995 0.020 2 10 6 2 LYS CB C 33.348 0.400 1 11 6 2 LYS CG C 24.491 0.400 1 12 6 2 LYS CD C 29.261 0.400 1 13 6 2 LYS CE C 42.023 0.400 1 14 6 2 LYS N N 122.536 0.400 1 15 7 3 LEU H H 8.691 0.020 1 16 7 3 LEU HA H 4.452 0.020 1 17 7 3 LEU HB2 H 1.784 0.020 1 18 7 3 LEU HB3 H 1.380 0.020 1 19 7 3 LEU HG H 1.858 0.020 1 20 7 3 LEU HD1 H 0.714 0.020 2 21 7 3 LEU HD2 H 1.038 0.020 2 22 7 3 LEU CA C 53.042 0.400 1 23 7 3 LEU CB C 41.849 0.400 1 24 7 3 LEU CG C 27.256 0.400 1 25 7 3 LEU CD1 C 26.346 0.400 2 26 7 3 LEU CD2 C 23.808 0.400 2 27 7 3 LEU N N 124.907 0.400 1 28 8 4 PRO HA H 4.817 0.020 1 29 8 4 PRO HB2 H 1.971 0.020 1 30 8 4 PRO HB3 H 2.583 0.020 1 31 8 4 PRO HG2 H 1.740 0.020 1 32 8 4 PRO HG3 H 1.608 0.020 1 33 8 4 PRO HD2 H 2.963 0.020 1 34 8 4 PRO HD3 H 3.651 0.020 1 35 8 4 PRO CB C 29.732 0.400 1 36 8 4 PRO CG C 27.376 0.400 1 37 8 4 PRO CD C 50.348 0.400 1 38 9 5 PRO HA H 4.328 0.020 1 39 9 5 PRO HB2 H 2.325 0.020 2 40 9 5 PRO HB3 H 1.843 0.020 2 41 9 5 PRO HG2 H 2.032 0.020 2 42 9 5 PRO HG3 H 2.126 0.020 2 43 9 5 PRO HD2 H 3.612 0.020 1 44 9 5 PRO HD3 H 3.902 0.020 1 45 9 5 PRO CA C 64.234 0.400 1 46 9 5 PRO CB C 31.990 0.400 1 47 9 5 PRO CG C 27.741 0.400 1 48 9 5 PRO CD C 50.523 0.400 1 49 10 6 GLY H H 8.784 0.020 1 50 10 6 GLY HA2 H 3.203 0.020 1 51 10 6 GLY HA3 H 4.022 0.020 1 52 10 6 GLY CA C 44.980 0.400 1 53 10 6 GLY N N 111.818 0.400 1 54 11 7 TRP H H 7.344 0.020 1 55 11 7 TRP HA H 5.173 0.020 1 56 11 7 TRP HB2 H 3.217 0.020 1 57 11 7 TRP HB3 H 2.933 0.020 1 58 11 7 TRP HD1 H 6.941 0.020 1 59 11 7 TRP HE1 H 10.691 0.020 1 60 11 7 TRP HE3 H 7.360 0.020 1 61 11 7 TRP HZ2 H 7.434 0.020 1 62 11 7 TRP HZ3 H 6.946 0.020 1 63 11 7 TRP HH2 H 6.986 0.020 1 64 11 7 TRP CA C 57.320 0.400 1 65 11 7 TRP CB C 32.360 0.400 1 66 11 7 TRP CD1 C 127.902 0.400 1 67 11 7 TRP CE3 C 120.246 0.400 1 68 11 7 TRP CZ2 C 114.928 0.400 1 69 11 7 TRP CZ3 C 122.817 0.400 1 70 11 7 TRP CH2 C 125.143 0.400 1 71 11 7 TRP N N 117.742 0.400 1 72 11 7 TRP NE1 N 130.102 0.400 1 73 12 8 GLU H H 9.741 0.020 1 74 12 8 GLU HA H 4.835 0.020 1 75 12 8 GLU HB2 H 2.206 0.020 2 76 12 8 GLU HB3 H 2.240 0.020 2 77 12 8 GLU HG2 H 2.532 0.020 1 78 12 8 GLU HG3 H 2.298 0.020 1 79 12 8 GLU CB C 34.447 0.400 1 80 12 8 GLU CG C 36.285 0.400 1 81 12 8 GLU N N 120.904 0.400 1 82 13 9 LYS H H 9.032 0.020 1 83 13 9 LYS HA H 4.368 0.020 1 84 13 9 LYS HB2 H 1.646 0.020 1 85 13 9 LYS HB3 H 1.778 0.020 1 86 13 9 LYS HG2 H 1.080 0.020 2 87 13 9 LYS HD2 H 1.665 0.020 2 88 13 9 LYS HD3 H 1.743 0.020 2 89 13 9 LYS HE2 H 2.929 0.020 2 90 13 9 LYS HE3 H 2.933 0.020 2 91 13 9 LYS CA C 56.369 0.400 1 92 13 9 LYS CB C 33.858 0.400 1 93 13 9 LYS CG C 25.110 0.400 1 94 13 9 LYS CD C 29.809 0.400 1 95 13 9 LYS CE C 41.966 0.400 1 96 13 9 LYS N N 125.952 0.400 1 97 14 10 ARG H H 8.936 0.020 1 98 14 10 ARG HA H 4.371 0.020 1 99 14 10 ARG HB2 H -0.046 0.020 1 100 14 10 ARG HB3 H 1.264 0.020 1 101 14 10 ARG HG2 H 1.318 0.020 1 102 14 10 ARG HG3 H 1.154 0.020 1 103 14 10 ARG HD2 H 2.877 0.020 2 104 14 10 ARG HD3 H 2.877 0.020 2 105 14 10 ARG HE H 6.834 0.020 1 106 14 10 ARG HH21 H 6.711 0.020 2 107 14 10 ARG HH22 H 6.537 0.020 2 108 14 10 ARG CA C 54.018 0.400 1 109 14 10 ARG CB C 33.856 0.400 1 110 14 10 ARG CG C 27.985 0.400 1 111 14 10 ARG CD C 42.985 0.400 1 112 14 10 ARG N N 127.937 0.400 1 113 15 11 MET H H 8.172 0.020 1 114 15 11 MET HA H 4.964 0.020 1 115 15 11 MET HB2 H 1.754 0.020 2 116 15 11 MET HB3 H 1.754 0.020 2 117 15 11 MET HG2 H 2.399 0.020 2 118 15 11 MET HG3 H 2.291 0.020 2 119 15 11 MET HE H 1.994 0.020 1 120 15 11 MET CB C 35.062 0.400 1 121 15 11 MET CG C 31.876 0.400 1 122 15 11 MET CE C 16.738 0.400 1 123 15 11 MET N N 117.037 0.400 1 124 16 12 SER H H 9.282 0.020 1 125 16 12 SER HB2 H 4.127 0.020 1 126 16 12 SER HB3 H 4.243 0.020 1 127 16 12 SER CB C 63.801 0.400 1 128 16 12 SER N N 120.568 0.400 1 129 17 13 ARG HA H 4.032 0.020 1 130 17 13 ARG HB2 H 1.845 0.020 2 131 17 13 ARG HB3 H 1.933 0.020 2 132 17 13 ARG HD2 H 3.249 0.020 2 133 17 13 ARG HD3 H 3.114 0.020 2 134 17 13 ARG HE H 6.734 0.020 1 135 17 13 ARG CA C 58.204 0.400 1 136 17 13 ARG CB C 30.643 0.400 1 137 17 13 ARG CD C 43.230 0.400 1 138 18 14 ASN H H 8.358 0.020 1 139 18 14 ASN HA H 4.657 0.020 1 140 18 14 ASN HD21 H 8.470 0.020 2 141 18 14 ASN HD22 H 7.149 0.020 2 142 18 14 ASN CA C 55.156 0.400 1 143 18 14 ASN N N 115.206 0.400 1 144 18 14 ASN ND2 N 117.494 0.400 1 145 19 15 SER H H 8.263 0.020 1 146 19 15 SER HA H 4.652 0.020 1 147 19 15 SER HB2 H 4.031 0.020 1 148 19 15 SER HB3 H 3.817 0.020 1 149 19 15 SER CA C 58.114 0.400 1 150 19 15 SER CB C 66.111 0.400 1 151 19 15 SER N N 111.446 0.400 1 152 20 16 GLY H H 7.793 0.020 1 153 20 16 GLY HA2 H 4.144 0.020 2 154 20 16 GLY HA3 H 3.885 0.020 2 155 20 16 GLY CA C 46.086 0.400 1 156 20 16 GLY N N 111.797 0.400 1 157 21 17 ARG H H 7.848 0.020 1 158 21 17 ARG HA H 4.273 0.020 1 159 21 17 ARG HB2 H 1.712 0.020 1 160 21 17 ARG HB3 H 1.898 0.020 1 161 21 17 ARG HG2 H 1.771 0.020 2 162 21 17 ARG HG3 H 1.719 0.020 2 163 21 17 ARG HD2 H 2.946 0.020 1 164 21 17 ARG HD3 H 2.715 0.020 1 165 21 17 ARG HH21 H 6.342 0.020 1 166 21 17 ARG HH22 H 6.124 0.020 1 167 21 17 ARG CA C 56.877 0.400 1 168 21 17 ARG CB C 32.026 0.400 1 169 21 17 ARG CG C 26.944 0.400 1 170 21 17 ARG CD C 43.605 0.400 1 171 21 17 ARG N N 120.073 0.400 1 172 21 17 ARG NH2 N 69.436 0.400 1 173 22 18 VAL H H 8.581 0.020 1 174 22 18 VAL HA H 4.530 0.020 1 175 22 18 VAL HB H 1.928 0.020 1 176 22 18 VAL HG1 H 0.751 0.020 2 177 22 18 VAL HG2 H 1.048 0.020 2 178 22 18 VAL CA C 62.583 0.400 1 179 22 18 VAL CB C 32.813 0.400 1 180 22 18 VAL CG1 C 22.610 0.400 2 181 22 18 VAL CG2 C 21.523 0.400 2 182 22 18 VAL N N 125.797 0.400 1 183 23 19 TYR H H 8.643 0.020 1 184 23 19 TYR HA H 4.808 0.020 1 185 23 19 TYR HB2 H 2.447 0.020 1 186 23 19 TYR HB3 H 2.806 0.020 1 187 23 19 TYR HD1 H 6.867 0.020 1 188 23 19 TYR HD2 H 6.867 0.020 1 189 23 19 TYR HE1 H 6.374 0.020 1 190 23 19 TYR HE2 H 6.374 0.020 1 191 23 19 TYR CA C 55.791 0.400 1 192 23 19 TYR CB C 40.324 0.400 1 193 23 19 TYR CD1 C 133.643 0.400 3 194 23 19 TYR CE1 C 118.078 0.400 3 195 23 19 TYR N N 122.653 0.400 1 196 24 20 TYR H H 9.174 0.020 1 197 24 20 TYR HA H 5.359 0.020 1 198 24 20 TYR HB2 H 2.658 0.020 1 199 24 20 TYR HB3 H 2.958 0.020 1 200 24 20 TYR HD1 H 6.840 0.020 1 201 24 20 TYR HD2 H 6.840 0.020 1 202 24 20 TYR HE1 H 6.741 0.020 1 203 24 20 TYR HE2 H 6.741 0.020 1 204 24 20 TYR CA C 57.006 0.400 1 205 24 20 TYR CB C 41.634 0.400 1 206 24 20 TYR CD1 C 133.801 0.400 3 207 24 20 TYR CE1 C 117.097 0.400 3 208 24 20 TYR N N 116.874 0.400 1 209 25 21 PHE H H 9.414 0.020 1 210 25 21 PHE HA H 5.701 0.020 1 211 25 21 PHE HB2 H 3.013 0.020 1 212 25 21 PHE HB3 H 2.539 0.020 1 213 25 21 PHE HD1 H 6.949 0.020 1 214 25 21 PHE HD2 H 6.949 0.020 1 215 25 21 PHE HE1 H 7.022 0.020 1 216 25 21 PHE HE2 H 7.022 0.020 1 217 25 21 PHE CA C 55.546 0.400 1 218 25 21 PHE CB C 44.536 0.400 1 219 25 21 PHE CD1 C 131.557 0.400 3 220 25 21 PHE CE1 C 130.969 0.400 3 221 25 21 PHE N N 124.323 0.400 1 222 26 22 ASN H H 8.362 0.020 1 223 26 22 ASN HA H 4.288 0.020 1 224 26 22 ASN HB2 H -0.765 0.020 1 225 26 22 ASN HB3 H 1.994 0.020 1 226 26 22 ASN HD21 H 4.209 0.020 1 227 26 22 ASN HD22 H 6.644 0.020 1 228 26 22 ASN CA C 50.558 0.400 1 229 26 22 ASN CB C 37.768 0.400 1 230 26 22 ASN N N 129.552 0.400 1 231 26 22 ASN ND2 N 110.041 0.400 1 232 27 23 HIS H H 8.103 0.020 1 233 27 23 HIS HA H 4.029 0.020 1 234 27 23 HIS HB2 H 3.115 0.020 2 235 27 23 HIS HB3 H 3.367 0.020 2 236 27 23 HIS HD2 H 7.165 0.020 1 237 27 23 HIS CA C 57.151 0.400 1 238 27 23 HIS CB C 28.483 0.400 1 239 27 23 HIS CD2 C 120.257 0.400 1 240 27 23 HIS N N 119.991 0.400 1 241 28 24 ILE H H 8.391 0.020 1 242 28 24 ILE HA H 3.795 0.020 1 243 28 24 ILE HB H 1.963 0.020 1 244 28 24 ILE HG12 H 0.903 0.020 1 245 28 24 ILE HG13 H 1.195 0.020 1 246 28 24 ILE HG2 H 0.732 0.020 1 247 28 24 ILE HD1 H 0.687 0.020 1 248 28 24 ILE CA C 63.395 0.400 1 249 28 24 ILE CB C 37.161 0.400 1 250 28 24 ILE CG1 C 27.859 0.400 1 251 28 24 ILE CG2 C 16.916 0.400 1 252 28 24 ILE CD1 C 12.150 0.400 1 253 28 24 ILE N N 122.053 0.400 1 254 29 25 THR H H 7.281 0.020 1 255 29 25 THR HA H 4.050 0.020 1 256 29 25 THR HB H 4.206 0.020 1 257 29 25 THR HG1 H 5.100 0.020 1 258 29 25 THR HG2 H 0.904 0.020 1 259 29 25 THR CA C 61.300 0.400 1 260 29 25 THR CB C 70.000 0.400 1 261 29 25 THR CG2 C 21.117 0.400 1 262 29 25 THR N N 108.033 0.400 1 263 30 26 ASN H H 7.992 0.020 1 264 30 26 ASN HA H 4.183 0.020 1 265 30 26 ASN HB2 H 3.099 0.020 1 266 30 26 ASN HB3 H 2.881 0.020 1 267 30 26 ASN HD21 H 7.491 0.020 1 268 30 26 ASN HD22 H 6.844 0.020 1 269 30 26 ASN CA C 55.083 0.400 1 270 30 26 ASN CB C 37.513 0.400 1 271 30 26 ASN N N 118.131 0.400 1 272 30 26 ASN ND2 N 113.145 0.400 1 273 31 27 ALA H H 7.157 0.020 1 274 31 27 ALA HA H 4.440 0.020 1 275 31 27 ALA HB H 1.236 0.020 1 276 31 27 ALA CA C 52.157 0.400 1 277 31 27 ALA CB C 20.839 0.400 1 278 31 27 ALA N N 121.777 0.400 1 279 32 28 SER H H 8.446 0.020 1 280 32 28 SER HA H 6.094 0.020 1 281 32 28 SER HB2 H 4.029 0.020 2 282 32 28 SER HB3 H 3.902 0.020 2 283 32 28 SER CA C 56.458 0.400 1 284 32 28 SER CB C 66.982 0.400 1 285 32 28 SER N N 112.455 0.400 1 286 33 29 GLN H H 9.449 0.020 1 287 33 29 GLN HA H 4.855 0.020 1 288 33 29 GLN HB3 H 2.198 0.020 1 289 33 29 GLN HG2 H 2.659 0.020 2 290 33 29 GLN HG3 H 2.547 0.020 2 291 33 29 GLN HE21 H 7.555 0.020 2 292 33 29 GLN HE22 H 6.827 0.020 2 293 33 29 GLN CB C 31.445 0.400 1 294 33 29 GLN CG C 31.524 0.400 1 295 33 29 GLN N N 116.018 0.400 1 296 33 29 GLN NE2 N 113.746 0.400 1 297 34 30 PHE H H 9.273 0.020 1 298 34 30 PHE HA H 4.774 0.020 1 299 34 30 PHE HB2 H 2.897 0.020 2 300 34 30 PHE HB3 H 3.348 0.020 2 301 34 30 PHE HD1 H 7.638 0.020 1 302 34 30 PHE HD2 H 7.638 0.020 1 303 34 30 PHE CB C 39.851 0.400 1 304 34 30 PHE CD1 C 132.027 0.400 3 305 34 30 PHE N N 120.918 0.400 1 306 35 31 GLU H H 8.393 0.020 1 307 35 31 GLU HA H 4.188 0.020 1 308 35 31 GLU HB2 H 1.913 0.020 1 309 35 31 GLU HB3 H 1.759 0.020 1 310 35 31 GLU HG2 H 2.263 0.020 2 311 35 31 GLU HG3 H 2.222 0.020 2 312 35 31 GLU CA C 56.642 0.400 1 313 35 31 GLU CB C 29.596 0.400 1 314 35 31 GLU CG C 36.306 0.400 1 315 35 31 GLU N N 119.219 0.400 1 316 36 32 ARG H H 8.640 0.020 1 317 36 32 ARG HA H 2.854 0.020 1 318 36 32 ARG HB2 H 1.382 0.020 2 319 36 32 ARG HB3 H 1.343 0.020 2 320 36 32 ARG HG2 H 1.125 0.020 2 321 36 32 ARG HG3 H 0.785 0.020 2 322 36 32 ARG HD2 H 2.968 0.020 2 323 36 32 ARG HD3 H 2.968 0.020 2 324 36 32 ARG CA C 54.245 0.400 1 325 36 32 ARG CB C 29.782 0.400 1 326 36 32 ARG CG C 27.076 0.400 1 327 36 32 ARG CD C 43.447 0.400 1 328 36 32 ARG N N 126.910 0.400 1 329 37 33 PRO HA H 3.852 0.020 1 330 37 33 PRO HB2 H 0.788 0.020 1 331 37 33 PRO HB3 H 0.713 0.020 1 332 37 33 PRO HG2 H 0.429 0.020 1 333 37 33 PRO HG3 H -0.197 0.020 1 334 37 33 PRO HD2 H 2.137 0.020 1 335 37 33 PRO HD3 H 2.499 0.020 1 336 37 33 PRO CA C 61.986 0.400 1 337 37 33 PRO CB C 31.369 0.400 1 338 37 33 PRO CG C 25.576 0.400 1 339 37 33 PRO CD C 49.884 0.400 1 340 38 34 SER H H 8.255 0.020 1 341 38 34 SER HA H 4.253 0.020 1 342 38 34 SER HB2 H 3.755 0.020 2 343 38 34 SER HB3 H 3.676 0.020 2 344 38 34 SER CA C 57.803 0.400 1 345 38 34 SER CB C 64.432 0.400 1 346 38 34 SER N N 115.824 0.400 1 347 39 35 GLY H H 7.974 0.020 1 348 39 35 GLY HA2 H 3.733 0.020 2 349 39 35 GLY CA C 46.048 0.400 1 350 39 35 GLY N N 116.812 0.400 1 stop_ save_