data_30298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the BRCT domain of S. cerevisiae Rev1 ; _BMRB_accession_number 30298 _BMRB_flat_file_name bmr30298.str _Entry_type original _Submission_date 2017-05-23 _Accession_date 2017-05-23 _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 Xu C. . . 2 Cui G. . . 3 Botuyan M. V. . 4 Mer G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 512 "13C chemical shifts" 361 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-25 original BMRB . stop_ _Original_release_date 2017-06-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure of the BRCT domain of S. cerevisiae Rev1 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu C. . . 2 Cui G. . . 3 Botuyan M. V. . 4 Mer G. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA repair protein REV1 (E.C.2.7.7.-)' _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 10703.555 _Mol_thiol_state 'all free' _Details 'N terminal sequence GHM is an expression tag.' ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; GHMSSKIFKNCVIYINGYTK PGRLQLHEMIVLHGGKFLHY LSSKKTVTHIVASNLPLKKR IEFANYKVVSPDWIVDSVKE ARLLPWQNYSLTS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 HIS 3 -1 MET 4 162 SER 5 163 SER 6 164 LYS 7 165 ILE 8 166 PHE 9 167 LYS 10 168 ASN 11 169 CYS 12 170 VAL 13 171 ILE 14 172 TYR 15 173 ILE 16 174 ASN 17 175 GLY 18 176 TYR 19 177 THR 20 178 LYS 21 179 PRO 22 180 GLY 23 181 ARG 24 182 LEU 25 183 GLN 26 184 LEU 27 185 HIS 28 186 GLU 29 187 MET 30 188 ILE 31 189 VAL 32 190 LEU 33 191 HIS 34 192 GLY 35 193 GLY 36 194 LYS 37 195 PHE 38 196 LEU 39 197 HIS 40 198 TYR 41 199 LEU 42 200 SER 43 201 SER 44 202 LYS 45 203 LYS 46 204 THR 47 205 VAL 48 206 THR 49 207 HIS 50 208 ILE 51 209 VAL 52 210 ALA 53 211 SER 54 212 ASN 55 213 LEU 56 214 PRO 57 215 LEU 58 216 LYS 59 217 LYS 60 218 ARG 61 219 ILE 62 220 GLU 63 221 PHE 64 222 ALA 65 223 ASN 66 224 TYR 67 225 LYS 68 226 VAL 69 227 VAL 70 228 SER 71 229 PRO 72 230 ASP 73 231 TRP 74 232 ILE 75 233 VAL 76 234 ASP 77 235 SER 78 236 VAL 79 237 LYS 80 238 GLU 81 239 ALA 82 240 ARG 83 241 LEU 84 242 LEU 85 243 PRO 86 244 TRP 87 245 GLN 88 246 ASN 89 247 TYR 90 248 SER 91 249 LEU 92 250 THR 93 251 SER 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 _Strain _Gene_mnemonic $entity_1 "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' 'REV1, YOR346W, O6339' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . Plasmid pTEV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 15N] Rev1-BRCT, 50 mM Sodium phosphate buffer, 50 mM NaCl, 90% H2O/10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling NaCl 50 mM 'natural abundance' $entity_1 1 mM '[U-100% 15N]' 'Sodium phosphate buffer' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 13C; U-100% 15N] Rev1-BRCT, 50 mM sodium phosphate buffer, 50 mM NaCl, 90% H2O/10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling NaCl 50 mM 'natural abundance' $entity_1 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _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_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _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_5 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_6 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _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_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D 1H-13C NOESY aromatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 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 3 MET HA H 4.361 0.03 1 2 -1 3 MET HB2 H 1.891 0.03 2 3 -1 3 MET HB3 H 1.978 0.03 2 4 -1 3 MET HG2 H 2.390 0.03 2 5 -1 3 MET HG3 H 2.352 0.03 2 6 -1 3 MET C C 173.796 0.03 1 7 -1 3 MET CA C 53.397 0.03 1 8 -1 3 MET CB C 29.907 0.03 1 9 -1 3 MET CG C 29.736 0.03 1 10 162 4 SER H H 8.369 0.03 1 11 162 4 SER HA H 4.240 0.03 1 12 162 4 SER HB2 H 3.742 0.03 2 13 162 4 SER C C 172.088 0.30 1 14 162 4 SER CA C 56.455 0.30 1 15 162 4 SER CB C 61.625 0.30 1 16 162 4 SER N N 117.011 0.30 1 17 163 5 SER H H 8.214 0.03 1 18 163 5 SER HA H 4.388 0.03 1 19 163 5 SER HB2 H 3.833 0.03 2 20 163 5 SER C C 171.838 0.30 1 21 163 5 SER CA C 56.846 0.30 1 22 163 5 SER CB C 61.378 0.30 1 23 163 5 SER N N 116.966 0.30 1 24 164 6 LYS H H 8.308 0.03 1 25 164 6 LYS HA H 4.418 0.03 1 26 164 6 LYS HB2 H 1.576 0.03 2 27 164 6 LYS HB3 H 1.888 0.03 2 28 164 6 LYS HG2 H 1.339 0.03 2 29 164 6 LYS HE2 H 2.854 0.03 2 30 164 6 LYS C C 175.889 0.30 1 31 164 6 LYS CA C 52.445 0.30 1 32 164 6 LYS CB C 29.890 0.30 1 33 164 6 LYS CG C 22.352 0.30 1 34 164 6 LYS CE C 40.228 0.30 1 35 164 6 LYS N N 120.255 0.30 1 36 165 7 ILE H H 7.555 0.03 1 37 165 7 ILE HA H 3.536 0.03 1 38 165 7 ILE HB H 1.058 0.03 1 39 165 7 ILE HG12 H 0.586 0.03 2 40 165 7 ILE HG13 H 0.491 0.03 2 41 165 7 ILE HG2 H 0.053 0.03 1 42 165 7 ILE HD1 H -0.077 0.03 1 43 165 7 ILE C C 174.740 0.30 1 44 165 7 ILE CA C 63.442 0.30 1 45 165 7 ILE CB C 36.820 0.30 1 46 165 7 ILE CG1 C 24.066 0.30 1 47 165 7 ILE CG2 C 14.496 0.30 1 48 165 7 ILE CD1 C 12.284 0.30 1 49 165 7 ILE N N 118.751 0.30 1 50 166 8 PHE H H 8.264 0.03 1 51 166 8 PHE HA H 4.799 0.03 1 52 166 8 PHE HB2 H 2.310 0.03 2 53 166 8 PHE HB3 H 3.265 0.03 2 54 166 8 PHE HD1 H 6.715 0.03 3 55 166 8 PHE HE1 H 6.916 0.03 3 56 166 8 PHE HZ H 6.027 0.03 1 57 166 8 PHE C C 172.313 0.30 1 58 166 8 PHE CA C 54.675 0.30 1 59 166 8 PHE CB C 35.252 0.30 1 60 166 8 PHE N N 113.476 0.30 1 61 167 9 LYS H H 7.266 0.03 1 62 167 9 LYS HA H 4.046 0.03 1 63 167 9 LYS HB2 H 1.713 0.03 2 64 167 9 LYS HB3 H 1.866 0.03 2 65 167 9 LYS HG2 H 1.377 0.03 2 66 167 9 LYS HE2 H 2.926 0.03 2 67 167 9 LYS C C 175.133 0.30 1 68 167 9 LYS CA C 56.195 0.30 1 69 167 9 LYS CB C 30.219 0.30 1 70 167 9 LYS CG C 21.839 0.30 1 71 167 9 LYS N N 119.498 0.30 1 72 168 10 ASN H H 8.901 0.03 1 73 168 10 ASN HA H 4.471 0.03 1 74 168 10 ASN HB2 H 3.043 0.03 2 75 168 10 ASN HD21 H 7.039 0.03 2 76 168 10 ASN HD22 H 7.692 0.03 2 77 168 10 ASN C C 173.189 0.30 1 78 168 10 ASN CA C 53.160 0.30 1 79 168 10 ASN CB C 35.298 0.30 1 80 168 10 ASN N N 116.662 0.30 1 81 168 10 ASN ND2 N 113.923 0.30 1 82 169 11 CYS H H 8.388 0.03 1 83 169 11 CYS HA H 5.044 0.03 1 84 169 11 CYS HB2 H 2.519 0.03 2 85 169 11 CYS HB3 H 3.206 0.03 2 86 169 11 CYS C C 172.609 0.30 1 87 169 11 CYS CA C 57.344 0.30 1 88 169 11 CYS CB C 27.156 0.30 1 89 169 11 CYS N N 117.862 0.30 1 90 170 12 VAL H H 9.793 0.03 1 91 170 12 VAL HA H 4.306 0.03 1 92 170 12 VAL HB H 2.201 0.03 1 93 170 12 VAL HG1 H 0.571 0.03 1 94 170 12 VAL HG2 H 0.717 0.03 1 95 170 12 VAL C C 172.605 0.30 1 96 170 12 VAL CA C 60.153 0.30 1 97 170 12 VAL CB C 30.829 0.30 1 98 170 12 VAL CG1 C 19.165 0.30 1 99 170 12 VAL CG2 C 18.199 0.30 1 100 170 12 VAL N N 128.402 0.30 1 101 171 13 ILE H H 8.778 0.03 1 102 171 13 ILE HA H 5.093 0.03 1 103 171 13 ILE HB H 1.557 0.03 1 104 171 13 ILE HG12 H 1.087 0.03 2 105 171 13 ILE HG13 H 1.394 0.03 2 106 171 13 ILE HG2 H 0.683 0.03 1 107 171 13 ILE HD1 H 0.515 0.03 1 108 171 13 ILE C C 171.715 0.30 1 109 171 13 ILE CA C 58.195 0.30 1 110 171 13 ILE CB C 39.029 0.30 1 111 171 13 ILE CG1 C 27.297 0.30 1 112 171 13 ILE CG2 C 17.473 0.30 1 113 171 13 ILE CD1 C 12.071 0.30 1 114 171 13 ILE N N 127.996 0.30 1 115 172 14 TYR H H 7.992 0.03 1 116 172 14 TYR HA H 4.960 0.03 1 117 172 14 TYR HB2 H 2.386 0.03 2 118 172 14 TYR HB3 H 2.665 0.03 2 119 172 14 TYR HD1 H 6.690 0.03 3 120 172 14 TYR HE1 H 6.685 0.03 3 121 172 14 TYR C C 170.727 0.30 1 122 172 14 TYR CA C 53.785 0.30 1 123 172 14 TYR CB C 40.708 0.30 1 124 172 14 TYR N N 125.225 0.30 1 125 173 15 ILE H H 8.517 0.03 1 126 173 15 ILE HA H 4.287 0.03 1 127 173 15 ILE HB H 1.444 0.03 1 128 173 15 ILE HG12 H 1.239 0.03 2 129 173 15 ILE HG13 H 0.805 0.03 2 130 173 15 ILE HG2 H 0.404 0.03 1 131 173 15 ILE HD1 H 0.512 0.03 1 132 173 15 ILE C C 171.553 0.30 1 133 173 15 ILE CA C 57.604 0.30 1 134 173 15 ILE CB C 34.826 0.30 1 135 173 15 ILE CG1 C 25.502 0.30 1 136 173 15 ILE CG2 C 16.078 0.30 1 137 173 15 ILE CD1 C 12.310 0.30 1 138 173 15 ILE N N 127.791 0.30 1 139 174 16 ASN H H 8.925 0.03 1 140 174 16 ASN HA H 4.571 0.03 1 141 174 16 ASN HB2 H 2.148 0.03 2 142 174 16 ASN HB3 H 2.649 0.03 2 143 174 16 ASN HD21 H 7.031 0.03 2 144 174 16 ASN C C 171.881 0.30 1 145 174 16 ASN CA C 50.670 0.30 1 146 174 16 ASN CB C 40.835 0.30 1 147 174 16 ASN N N 126.635 0.30 1 148 174 16 ASN ND2 N 112.419 0.30 1 149 175 17 GLY H H 8.602 0.03 1 150 175 17 GLY HA2 H 3.688 0.03 2 151 175 17 GLY HA3 H 3.919 0.03 2 152 175 17 GLY C C 170.166 0.30 1 153 175 17 GLY CA C 42.971 0.30 1 154 175 17 GLY N N 113.364 0.30 1 155 176 18 TYR H H 8.524 0.03 1 156 176 18 TYR HA H 4.375 0.03 1 157 176 18 TYR HB2 H 2.824 0.03 2 158 176 18 TYR HB3 H 2.914 0.03 2 159 176 18 TYR HD1 H 7.012 0.03 3 160 176 18 TYR HE1 H 6.701 0.03 3 161 176 18 TYR HH H 7.151 0.03 1 162 176 18 TYR C C 173.829 0.30 1 163 176 18 TYR CA C 56.722 0.30 1 164 176 18 TYR CB C 36.559 0.30 1 165 176 18 TYR N N 120.799 0.30 1 166 177 19 THR H H 7.202 0.03 1 167 177 19 THR HA H 4.195 0.03 1 168 177 19 THR HB H 3.737 0.03 1 169 177 19 THR HG1 H 5.248 0.03 1 170 177 19 THR HG2 H 0.676 0.03 1 171 177 19 THR C C 169.643 0.30 1 172 177 19 THR CA C 57.870 0.30 1 173 177 19 THR CB C 70.878 0.30 1 174 177 19 THR CG2 C 19.506 0.30 1 175 177 19 THR N N 117.301 0.30 1 176 178 20 LYS H H 7.589 0.03 1 177 178 20 LYS HA H 3.962 0.03 1 178 178 20 LYS HB2 H 1.557 0.03 2 179 178 20 LYS HB3 H 1.501 0.03 2 180 178 20 LYS HG2 H 1.257 0.03 2 181 178 20 LYS HG3 H 1.114 0.03 2 182 178 20 LYS HE2 H 2.864 0.03 2 183 178 20 LYS CA C 51.768 0.30 1 184 178 20 LYS CB C 32.581 0.30 1 185 178 20 LYS CE C 39.818 0.30 1 186 178 20 LYS N N 120.239 0.30 1 187 179 21 PRO HA H 4.511 0.03 1 188 179 21 PRO HB2 H 1.620 0.03 2 189 179 21 PRO HB3 H 2.317 0.03 2 190 179 21 PRO HG2 H 1.404 0.03 2 191 179 21 PRO HG3 H 1.714 0.03 2 192 179 21 PRO HD2 H 3.418 0.03 2 193 179 21 PRO HD3 H 3.021 0.03 2 194 179 21 PRO C C 172.746 0.30 1 195 179 21 PRO CA C 60.594 0.30 1 196 179 21 PRO CB C 32.368 0.30 1 197 179 21 PRO CG C 23.384 0.30 1 198 179 21 PRO CD C 47.798 0.30 1 199 180 22 GLY H H 8.249 0.03 1 200 180 22 GLY HA2 H 3.768 0.03 2 201 180 22 GLY C C 170.579 0.30 1 202 180 22 GLY CA C 42.838 0.30 1 203 180 22 GLY N N 105.096 0.30 1 204 181 23 ARG H H 7.745 0.03 1 205 181 23 ARG HA H 3.194 0.03 1 206 181 23 ARG HB2 H 1.375 0.03 2 207 181 23 ARG HB3 H 1.591 0.03 2 208 181 23 ARG HG2 H 0.871 0.03 2 209 181 23 ARG HG3 H 0.756 0.03 2 210 181 23 ARG HD2 H 3.036 0.03 2 211 181 23 ARG C C 174.090 0.30 1 212 181 23 ARG CA C 57.811 0.30 1 213 181 23 ARG CB C 28.188 0.30 1 214 181 23 ARG CG C 24.656 0.30 1 215 181 23 ARG CD C 41.252 0.30 1 216 181 23 ARG N N 118.697 0.30 1 217 182 24 LEU H H 8.086 0.03 1 218 182 24 LEU HA H 3.617 0.03 1 219 182 24 LEU HB2 H 1.349 0.03 2 220 182 24 LEU HB3 H 1.494 0.03 2 221 182 24 LEU HG H 1.490 0.03 1 222 182 24 LEU HD1 H 0.771 0.03 1 223 182 24 LEU HD2 H 0.712 0.03 1 224 182 24 LEU C C 177.285 0.30 1 225 182 24 LEU CA C 56.134 0.30 1 226 182 24 LEU CB C 38.689 0.30 1 227 182 24 LEU CD1 C 22.414 0.30 1 228 182 24 LEU CD2 C 21.251 0.30 1 229 182 24 LEU N N 116.445 0.30 1 230 183 25 GLN H H 7.373 0.03 1 231 183 25 GLN HA H 3.887 0.03 1 232 183 25 GLN HB2 H 1.718 0.03 2 233 183 25 GLN HB3 H 2.057 0.03 2 234 183 25 GLN HG2 H 2.258 0.03 2 235 183 25 GLN HG3 H 2.299 0.03 2 236 183 25 GLN HE21 H 6.790 0.03 2 237 183 25 GLN HE22 H 7.435 0.03 2 238 183 25 GLN C C 177.004 0.30 1 239 183 25 GLN CA C 57.388 0.30 1 240 183 25 GLN CB C 25.703 0.30 1 241 183 25 GLN CG C 32.702 0.30 1 242 183 25 GLN N N 118.199 0.30 1 243 183 25 GLN NE2 N 112.151 0.30 1 244 184 26 LEU H H 8.083 0.03 1 245 184 26 LEU HA H 3.825 0.03 1 246 184 26 LEU HB2 H 1.573 0.03 2 247 184 26 LEU HB3 H 0.824 0.03 2 248 184 26 LEU HG H 1.386 0.03 1 249 184 26 LEU HD1 H 0.530 0.03 1 250 184 26 LEU HD2 H 0.536 0.03 1 251 184 26 LEU C C 176.435 0.30 1 252 184 26 LEU CA C 55.622 0.30 1 253 184 26 LEU CB C 39.503 0.30 1 254 184 26 LEU CG C 24.104 0.30 1 255 184 26 LEU CD1 C 25.196 0.30 1 256 184 26 LEU CD2 C 20.014 0.30 1 257 184 26 LEU N N 118.897 0.30 1 258 185 27 HIS H H 8.667 0.03 1 259 185 27 HIS HA H 3.655 0.03 1 260 185 27 HIS HB2 H 2.647 0.03 2 261 185 27 HIS HB3 H 2.161 0.03 2 262 185 27 HIS HD1 H 7.789 0.03 1 263 185 27 HIS HD2 H 5.650 0.03 1 264 185 27 HIS HE1 H 7.070 0.03 1 265 185 27 HIS C C 174.663 0.30 1 266 185 27 HIS CA C 55.634 0.30 1 267 185 27 HIS CB C 26.525 0.30 1 268 185 27 HIS N N 117.848 0.30 1 269 186 28 GLU H H 7.456 0.03 1 270 186 28 GLU HA H 3.883 0.03 1 271 186 28 GLU HB2 H 1.978 0.03 2 272 186 28 GLU HG2 H 2.257 0.03 2 273 186 28 GLU C C 176.360 0.30 1 274 186 28 GLU CA C 57.477 0.30 1 275 186 28 GLU CB C 27.217 0.30 1 276 186 28 GLU CG C 34.192 0.30 1 277 186 28 GLU N N 116.737 0.30 1 278 187 29 MET H H 7.747 0.03 1 279 187 29 MET HA H 3.935 0.03 1 280 187 29 MET HB2 H 2.107 0.03 2 281 187 29 MET HB3 H 1.786 0.03 2 282 187 29 MET HG2 H 2.517 0.03 2 283 187 29 MET HG3 H 2.702 0.03 2 284 187 29 MET HE H 1.904 0.03 1 285 187 29 MET C C 175.917 0.30 1 286 187 29 MET CA C 57.917 0.30 1 287 187 29 MET CB C 32.175 0.30 1 288 187 29 MET CG C 30.942 0.30 1 289 187 29 MET CE C 15.612 0.30 1 290 187 29 MET N N 117.289 0.30 1 291 188 30 ILE H H 8.274 0.03 1 292 188 30 ILE HA H 3.182 0.03 1 293 188 30 ILE HB H 1.678 0.03 1 294 188 30 ILE HG12 H 0.064 0.03 2 295 188 30 ILE HG13 H 1.302 0.03 2 296 188 30 ILE HG2 H 0.401 0.03 1 297 188 30 ILE HD1 H 0.372 0.03 1 298 188 30 ILE C C 175.849 0.30 1 299 188 30 ILE CA C 62.681 0.30 1 300 188 30 ILE CB C 35.792 0.30 1 301 188 30 ILE CG1 C 26.586 0.30 1 302 188 30 ILE CG2 C 15.557 0.30 1 303 188 30 ILE CD1 C 11.935 0.30 1 304 188 30 ILE N N 118.054 0.30 1 305 189 31 VAL H H 7.756 0.03 1 306 189 31 VAL HA H 3.921 0.03 1 307 189 31 VAL HB H 2.051 0.03 1 308 189 31 VAL HG1 H 0.985 0.03 1 309 189 31 VAL HG2 H 1.164 0.03 1 310 189 31 VAL C C 178.493 0.30 1 311 189 31 VAL CA C 63.138 0.30 1 312 189 31 VAL CB C 29.742 0.30 1 313 189 31 VAL CG1 C 19.308 0.30 1 314 189 31 VAL CG2 C 20.071 0.30 1 315 189 31 VAL N N 119.228 0.30 1 316 190 32 LEU H H 8.263 0.03 1 317 190 32 LEU HA H 3.990 0.03 1 318 190 32 LEU HB2 H 1.458 0.03 2 319 190 32 LEU HG H 1.222 0.03 1 320 190 32 LEU HD1 H 0.704 0.03 1 321 190 32 LEU C C 175.221 0.30 1 322 190 32 LEU CA C 55.123 0.30 1 323 190 32 LEU CB C 39.797 0.30 1 324 190 32 LEU CG C 24.769 0.30 1 325 190 32 LEU CD1 C 21.872 0.30 1 326 190 32 LEU N N 122.896 0.30 1 327 191 33 HIS H H 7.238 0.03 1 328 191 33 HIS HA H 4.662 0.03 1 329 191 33 HIS HB2 H 2.971 0.03 2 330 191 33 HIS HB3 H 3.286 0.03 2 331 191 33 HIS HE1 H 7.695 0.03 1 332 191 33 HIS C C 172.998 0.30 1 333 191 33 HIS CA C 53.799 0.30 1 334 191 33 HIS CB C 26.951 0.30 1 335 191 33 HIS N N 113.000 0.30 1 336 192 34 GLY H H 7.368 0.03 1 337 192 34 GLY HA2 H 3.892 0.03 2 338 192 34 GLY C C 172.412 0.30 1 339 192 34 GLY CA C 45.040 0.30 1 340 192 34 GLY N N 104.290 0.30 1 341 193 35 GLY H H 8.648 0.03 1 342 193 35 GLY HA2 H 3.115 0.03 2 343 193 35 GLY HA3 H 4.583 0.03 2 344 193 35 GLY C C 169.435 0.30 1 345 193 35 GLY CA C 42.170 0.30 1 346 193 35 GLY N N 108.271 0.30 1 347 194 36 LYS H H 7.331 0.03 1 348 194 36 LYS HA H 4.516 0.03 1 349 194 36 LYS HB2 H 1.559 0.03 2 350 194 36 LYS HB3 H 1.690 0.03 2 351 194 36 LYS HG2 H 1.216 0.03 2 352 194 36 LYS HG3 H 1.321 0.03 2 353 194 36 LYS HE2 H 2.789 0.03 2 354 194 36 LYS C C 171.959 0.30 1 355 194 36 LYS CA C 52.112 0.30 1 356 194 36 LYS CB C 34.605 0.30 1 357 194 36 LYS N N 114.988 0.30 1 358 195 37 PHE H H 7.881 0.03 1 359 195 37 PHE HA H 5.790 0.03 1 360 195 37 PHE HB2 H 2.212 0.03 2 361 195 37 PHE HB3 H 2.648 0.03 2 362 195 37 PHE HD1 H 6.992 0.03 3 363 195 37 PHE HE1 H 6.623 0.03 3 364 195 37 PHE HZ H 6.126 0.03 1 365 195 37 PHE C C 171.251 0.30 1 366 195 37 PHE CA C 52.698 0.30 1 367 195 37 PHE CB C 41.003 0.30 1 368 195 37 PHE N N 117.829 0.30 1 369 196 38 LEU H H 8.117 0.03 1 370 196 38 LEU HA H 4.506 0.03 1 371 196 38 LEU HB2 H 1.248 0.03 2 372 196 38 LEU HB3 H 1.477 0.03 2 373 196 38 LEU HG H 1.163 0.03 1 374 196 38 LEU HD1 H 0.607 0.03 1 375 196 38 LEU HD2 H 0.642 0.03 1 376 196 38 LEU CA C 50.619 0.30 1 377 196 38 LEU CB C 43.575 0.30 1 378 196 38 LEU CG C 24.688 0.30 1 379 196 38 LEU CD2 C 21.075 0.30 1 380 196 38 LEU N N 119.776 0.30 1 381 197 39 HIS HA H 4.473 0.03 1 382 197 39 HIS HB2 H 3.034 0.03 2 383 197 39 HIS HD2 H 7.059 0.03 1 384 197 39 HIS HE1 H 7.784 0.03 1 385 197 39 HIS C C 172.382 0.30 1 386 197 39 HIS CA C 56.294 0.30 1 387 197 39 HIS CB C 29.170 0.30 1 388 198 40 TYR H H 7.360 0.03 1 389 198 40 TYR HA H 4.603 0.03 1 390 198 40 TYR HB2 H 2.729 0.03 2 391 198 40 TYR HB3 H 3.013 0.03 2 392 198 40 TYR HD1 H 6.859 0.03 3 393 198 40 TYR HE1 H 6.723 0.03 3 394 198 40 TYR C C 170.962 0.30 1 395 198 40 TYR CA C 53.805 0.30 1 396 198 40 TYR CB C 38.337 0.30 1 397 198 40 TYR N N 114.685 0.30 1 398 199 41 LEU H H 8.167 0.03 1 399 199 41 LEU HA H 3.819 0.03 1 400 199 41 LEU HB2 H 0.563 0.03 2 401 199 41 LEU HB3 H 1.193 0.03 2 402 199 41 LEU HG H 0.595 0.03 1 403 199 41 LEU HD1 H 0.260 0.03 1 404 199 41 LEU HD2 H 0.306 0.03 1 405 199 41 LEU C C 173.810 0.30 1 406 199 41 LEU CA C 51.923 0.30 1 407 199 41 LEU CB C 38.976 0.30 1 408 199 41 LEU CG C 24.033 0.30 1 409 199 41 LEU CD1 C 22.298 0.30 1 410 199 41 LEU CD2 C 22.561 0.30 1 411 199 41 LEU N N 121.877 0.30 1 412 200 42 SER H H 7.668 0.03 1 413 200 42 SER HA H 4.467 0.03 1 414 200 42 SER HB2 H 3.880 0.03 2 415 200 42 SER HB3 H 3.585 0.03 2 416 200 42 SER CA C 55.105 0.30 1 417 200 42 SER CB C 62.540 0.30 1 418 200 42 SER N N 117.200 0.30 1 419 201 43 SER HA H 4.300 0.03 1 420 201 43 SER HB2 H 3.900 0.03 2 421 201 43 SER HB3 H 3.796 0.03 2 422 201 43 SER C C 172.769 0.30 1 423 201 43 SER CA C 57.305 0.30 1 424 201 43 SER CB C 61.207 0.30 1 425 202 44 LYS H H 8.184 0.03 1 426 202 44 LYS HA H 4.124 0.03 1 427 202 44 LYS HB2 H 1.591 0.03 2 428 202 44 LYS HB3 H 1.786 0.03 2 429 202 44 LYS HE2 H 2.799 0.03 2 430 202 44 LYS C C 174.187 0.30 1 431 202 44 LYS CA C 54.755 0.30 1 432 202 44 LYS CB C 30.238 0.30 1 433 202 44 LYS CE C 39.885 0.30 1 434 202 44 LYS N N 120.870 0.30 1 435 203 45 LYS H H 7.745 0.03 1 436 203 45 LYS HA H 4.279 0.03 1 437 203 45 LYS HB2 H 1.656 0.03 2 438 203 45 LYS HB3 H 1.726 0.03 2 439 203 45 LYS HE2 H 2.781 0.03 2 440 203 45 LYS C C 173.716 0.30 1 441 203 45 LYS CA C 53.943 0.30 1 442 203 45 LYS CB C 30.594 0.30 1 443 203 45 LYS CE C 39.948 0.30 1 444 203 45 LYS N N 118.697 0.30 1 445 204 46 THR H H 7.996 0.03 1 446 204 46 THR HA H 4.085 0.03 1 447 204 46 THR HB H 3.939 0.03 1 448 204 46 THR HG2 H 1.014 0.03 1 449 204 46 THR C C 171.768 0.30 1 450 204 46 THR CA C 60.490 0.30 1 451 204 46 THR CB C 67.718 0.30 1 452 204 46 THR CG2 C 19.091 0.30 1 453 204 46 THR N N 114.642 0.30 1 454 205 47 VAL H H 7.626 0.03 1 455 205 47 VAL HA H 3.749 0.03 1 456 205 47 VAL HB H 1.763 0.03 1 457 205 47 VAL HG1 H 0.536 0.03 1 458 205 47 VAL HG2 H 0.648 0.03 1 459 205 47 VAL C C 172.549 0.30 1 460 205 47 VAL CA C 59.838 0.30 1 461 205 47 VAL CB C 30.700 0.30 1 462 205 47 VAL CG1 C 19.018 0.30 1 463 205 47 VAL CG2 C 20.778 0.30 1 464 205 47 VAL N N 122.534 0.30 1 465 206 48 THR H H 9.723 0.03 1 466 206 48 THR HA H 4.246 0.03 1 467 206 48 THR HB H 4.143 0.03 1 468 206 48 THR HG2 H 1.283 0.03 1 469 206 48 THR C C 173.721 0.30 1 470 206 48 THR CA C 60.559 0.30 1 471 206 48 THR CB C 67.069 0.30 1 472 206 48 THR CG2 C 18.372 0.30 1 473 206 48 THR N N 116.610 0.30 1 474 207 49 HIS H H 7.533 0.03 1 475 207 49 HIS HA H 4.832 0.03 1 476 207 49 HIS HB2 H 2.309 0.03 2 477 207 49 HIS HB3 H 2.508 0.03 2 478 207 49 HIS HD1 H 9.495 0.03 1 479 207 49 HIS HD2 H 5.317 0.03 1 480 207 49 HIS HE1 H 7.787 0.03 1 481 207 49 HIS HE2 H 9.534 0.03 1 482 207 49 HIS C C 170.551 0.30 1 483 207 49 HIS CA C 54.498 0.30 1 484 207 49 HIS CB C 32.212 0.30 1 485 207 49 HIS N N 121.549 0.30 1 486 208 50 ILE H H 8.920 0.03 1 487 208 50 ILE HA H 4.882 0.03 1 488 208 50 ILE HB H 1.521 0.03 1 489 208 50 ILE HG12 H 0.890 0.03 2 490 208 50 ILE HG13 H 0.634 0.03 2 491 208 50 ILE HG2 H 0.381 0.03 1 492 208 50 ILE HD1 H -0.374 0.03 1 493 208 50 ILE C C 172.205 0.30 1 494 208 50 ILE CA C 56.430 0.30 1 495 208 50 ILE CB C 37.023 0.30 1 496 208 50 ILE CG1 C 25.651 0.30 1 497 208 50 ILE CG2 C 14.016 0.30 1 498 208 50 ILE CD1 C 10.342 0.30 1 499 208 50 ILE N N 122.673 0.30 1 500 209 51 VAL H H 8.767 0.03 1 501 209 51 VAL HA H 5.191 0.03 1 502 209 51 VAL HB H 1.584 0.03 1 503 209 51 VAL HG1 H 0.665 0.03 1 504 209 51 VAL HG2 H 0.688 0.03 1 505 209 51 VAL C C 171.810 0.30 1 506 209 51 VAL CA C 56.795 0.30 1 507 209 51 VAL CB C 30.766 0.30 1 508 209 51 VAL CG1 C 19.464 0.30 1 509 209 51 VAL CG2 C 18.920 0.30 1 510 209 51 VAL N N 127.041 0.30 1 511 210 52 ALA H H 8.919 0.03 1 512 210 52 ALA HA H 4.532 0.03 1 513 210 52 ALA HB H 1.234 0.03 1 514 210 52 ALA C C 172.364 0.30 1 515 210 52 ALA CA C 48.644 0.30 1 516 210 52 ALA CB C 21.045 0.30 1 517 210 52 ALA N N 127.327 0.30 1 518 211 53 SER H H 9.211 0.03 1 519 211 53 SER HA H 4.553 0.03 1 520 211 53 SER HB2 H 3.816 0.03 2 521 211 53 SER HB3 H 3.908 0.03 2 522 211 53 SER C C 171.899 0.30 1 523 211 53 SER CA C 57.662 0.30 1 524 211 53 SER CB C 62.806 0.30 1 525 211 53 SER N N 112.881 0.30 1 526 212 54 ASN H H 7.851 0.03 1 527 212 54 ASN HA H 4.535 0.03 1 528 212 54 ASN HB2 H 2.655 0.03 2 529 212 54 ASN HB3 H 2.727 0.03 2 530 212 54 ASN HD21 H 7.577 0.03 2 531 212 54 ASN HD22 H 6.836 0.03 2 532 212 54 ASN C C 170.718 0.30 1 533 212 54 ASN CA C 50.719 0.30 1 534 212 54 ASN CB C 38.422 0.30 1 535 212 54 ASN N N 117.089 0.30 1 536 212 54 ASN ND2 N 113.746 0.30 1 537 213 55 LEU H H 8.685 0.03 1 538 213 55 LEU HA H 4.676 0.03 1 539 213 55 LEU HB2 H 1.212 0.03 2 540 213 55 LEU HB3 H 1.434 0.03 2 541 213 55 LEU HG H 1.308 0.03 1 542 213 55 LEU HD1 H 0.742 0.03 1 543 213 55 LEU CA C 49.734 0.30 1 544 213 55 LEU CB C 42.291 0.30 1 545 213 55 LEU CD1 C 23.513 0.30 1 546 213 55 LEU N N 121.852 0.30 1 547 214 56 PRO HA H 4.484 0.03 1 548 214 56 PRO HB2 H 2.378 0.03 2 549 214 56 PRO HB3 H 1.836 0.03 2 550 214 56 PRO HG2 H 1.861 0.03 2 551 214 56 PRO HG3 H 1.986 0.03 2 552 214 56 PRO HD2 H 3.318 0.03 2 553 214 56 PRO HD3 H 3.808 0.03 2 554 214 56 PRO C C 174.840 0.30 1 555 214 56 PRO CA C 60.084 0.30 1 556 214 56 PRO CB C 30.240 0.30 1 557 214 56 PRO CG C 25.533 0.30 1 558 214 56 PRO CD C 48.670 0.30 1 559 215 57 LEU H H 8.638 0.03 1 560 215 57 LEU HA H 3.805 0.03 1 561 215 57 LEU HB2 H 1.593 0.03 2 562 215 57 LEU HG H 1.508 0.03 1 563 215 57 LEU HD1 H 0.817 0.03 1 564 215 57 LEU HD2 H 0.786 0.03 1 565 215 57 LEU C C 176.432 0.30 1 566 215 57 LEU CA C 56.767 0.30 1 567 215 57 LEU CB C 39.367 0.30 1 568 215 57 LEU CD1 C 21.774 0.30 1 569 215 57 LEU N N 124.640 0.30 1 570 216 58 LYS H H 8.674 0.03 1 571 216 58 LYS HA H 3.883 0.03 1 572 216 58 LYS HB2 H 1.668 0.03 2 573 216 58 LYS HB3 H 1.721 0.03 2 574 216 58 LYS HG2 H 1.307 0.03 2 575 216 58 LYS HE2 H 2.846 0.03 2 576 216 58 LYS C C 176.702 0.30 1 577 216 58 LYS CA C 57.269 0.30 1 578 216 58 LYS CB C 30.094 0.30 1 579 216 58 LYS CG C 23.117 0.30 1 580 216 58 LYS CE C 39.913 0.30 1 581 216 58 LYS N N 114.911 0.30 1 582 217 59 LYS H H 7.117 0.03 1 583 217 59 LYS HA H 3.872 0.03 1 584 217 59 LYS HB2 H 1.332 0.03 2 585 217 59 LYS HB3 H 1.558 0.03 2 586 217 59 LYS HG2 H 1.150 0.03 2 587 217 59 LYS HG3 H 1.261 0.03 2 588 217 59 LYS HD2 H 1.331 0.03 2 589 217 59 LYS HD3 H 1.199 0.03 2 590 217 59 LYS HE2 H 2.716 0.03 2 591 217 59 LYS C C 174.598 0.30 1 592 217 59 LYS CA C 53.558 0.30 1 593 217 59 LYS CB C 29.579 0.30 1 594 217 59 LYS CG C 21.864 0.30 1 595 217 59 LYS CD C 25.532 0.30 1 596 217 59 LYS CE C 39.872 0.30 1 597 217 59 LYS N N 116.157 0.30 1 598 218 60 ARG H H 7.873 0.03 1 599 218 60 ARG HA H 3.723 0.03 1 600 218 60 ARG HB2 H 1.828 0.03 2 601 218 60 ARG HG2 H 1.577 0.03 2 602 218 60 ARG HG3 H 1.446 0.03 2 603 218 60 ARG HD2 H 3.030 0.03 2 604 218 60 ARG HD3 H 3.158 0.03 2 605 218 60 ARG C C 176.788 0.30 1 606 218 60 ARG CA C 57.660 0.30 1 607 218 60 ARG CB C 27.439 0.30 1 608 218 60 ARG CG C 26.125 0.30 1 609 218 60 ARG CD C 41.577 0.30 1 610 218 60 ARG N N 120.014 0.30 1 611 219 61 ILE H H 7.659 0.03 1 612 219 61 ILE HA H 3.720 0.03 1 613 219 61 ILE HB H 1.720 0.03 1 614 219 61 ILE HG12 H 1.065 0.03 2 615 219 61 ILE HG13 H 1.500 0.03 2 616 219 61 ILE HG2 H 0.773 0.03 1 617 219 61 ILE HD1 H 0.711 0.03 1 618 219 61 ILE C C 176.565 0.30 1 619 219 61 ILE CA C 61.815 0.30 1 620 219 61 ILE CB C 35.545 0.30 1 621 219 61 ILE CG1 C 26.535 0.30 1 622 219 61 ILE CG2 C 15.154 0.30 1 623 219 61 ILE CD1 C 10.595 0.30 1 624 219 61 ILE N N 117.510 0.30 1 625 220 62 GLU H H 7.652 0.03 1 626 220 62 GLU HA H 3.847 0.03 1 627 220 62 GLU HB2 H 1.531 0.03 2 628 220 62 GLU HB3 H 1.730 0.03 2 629 220 62 GLU HG2 H 1.920 0.03 2 630 220 62 GLU HG3 H 2.138 0.03 2 631 220 62 GLU CA C 56.984 0.30 1 632 220 62 GLU CB C 27.332 0.30 1 633 220 62 GLU CG C 33.797 0.30 1 634 220 62 GLU N N 121.343 0.30 1 635 221 63 PHE H H 7.993 0.03 1 636 221 63 PHE HA H 4.974 0.03 1 637 221 63 PHE HB2 H 2.863 0.03 2 638 221 63 PHE HB3 H 3.468 0.03 2 639 221 63 PHE HE1 H 6.777 0.03 3 640 221 63 PHE C C 173.549 0.30 1 641 221 63 PHE CA C 51.785 0.30 1 642 221 63 PHE CB C 34.822 0.30 1 643 221 63 PHE N N 115.524 0.30 1 644 222 64 ALA H H 7.229 0.03 1 645 222 64 ALA HA H 4.081 0.03 1 646 222 64 ALA HB H 1.439 0.03 1 647 222 64 ALA C C 176.005 0.30 1 648 222 64 ALA CA C 53.365 0.30 1 649 222 64 ALA CB C 17.030 0.30 1 650 222 64 ALA N N 122.237 0.30 1 651 223 65 ASN H H 8.504 0.03 1 652 223 65 ASN HA H 4.515 0.03 1 653 223 65 ASN HB2 H 2.267 0.03 2 654 223 65 ASN HB3 H 2.542 0.03 2 655 223 65 ASN HD21 H 6.741 0.03 2 656 223 65 ASN HD22 H 7.261 0.03 2 657 223 65 ASN C C 172.068 0.30 1 658 223 65 ASN CA C 51.264 0.30 1 659 223 65 ASN CB C 35.881 0.30 1 660 223 65 ASN N N 112.339 0.30 1 661 223 65 ASN ND2 N 112.583 0.30 1 662 224 66 TYR H H 7.795 0.03 1 663 224 66 TYR HA H 4.451 0.03 1 664 224 66 TYR HB2 H 2.518 0.03 2 665 224 66 TYR HD1 H 6.721 0.03 3 666 224 66 TYR HE1 H 6.994 0.03 3 667 224 66 TYR C C 172.707 0.30 1 668 224 66 TYR CA C 54.346 0.30 1 669 224 66 TYR CB C 38.719 0.30 1 670 224 66 TYR N N 118.455 0.30 1 671 225 67 LYS H H 7.678 0.03 1 672 225 67 LYS HA H 3.699 0.03 1 673 225 67 LYS HB2 H 0.312 0.03 2 674 225 67 LYS HB3 H 1.071 0.03 2 675 225 67 LYS HG2 H -0.561 0.03 2 676 225 67 LYS HG3 H 0.519 0.03 2 677 225 67 LYS HD2 H 0.030 0.03 2 678 225 67 LYS HD3 H -0.534 0.03 2 679 225 67 LYS HE2 H 2.119 0.03 2 680 225 67 LYS HE3 H 2.213 0.03 2 681 225 67 LYS C C 172.137 0.30 1 682 225 67 LYS CA C 54.031 0.30 1 683 225 67 LYS CB C 30.170 0.30 1 684 225 67 LYS CG C 21.097 0.30 1 685 225 67 LYS CD C 26.343 0.30 1 686 225 67 LYS CE C 39.588 0.30 1 687 225 67 LYS N N 121.154 0.30 1 688 226 68 VAL H H 8.287 0.03 1 689 226 68 VAL HA H 5.079 0.03 1 690 226 68 VAL HB H 1.972 0.03 1 691 226 68 VAL HG1 H 0.781 0.03 1 692 226 68 VAL HG2 H 0.741 0.03 1 693 226 68 VAL C C 173.973 0.30 1 694 226 68 VAL CA C 58.651 0.30 1 695 226 68 VAL CB C 30.049 0.30 1 696 226 68 VAL CG1 C 19.190 0.30 1 697 226 68 VAL CG2 C 19.793 0.30 1 698 226 68 VAL N N 125.859 0.30 1 699 227 69 VAL H H 9.301 0.03 1 700 227 69 VAL HA H 5.274 0.03 1 701 227 69 VAL HB H 2.156 0.03 1 702 227 69 VAL HG1 H 0.617 0.03 1 703 227 69 VAL HG2 H 0.645 0.03 1 704 227 69 VAL C C 171.728 0.30 1 705 227 69 VAL CA C 55.596 0.30 1 706 227 69 VAL CB C 34.485 0.30 1 707 227 69 VAL CG1 C 21.066 0.30 1 708 227 69 VAL CG2 C 17.193 0.30 1 709 227 69 VAL N N 120.107 0.30 1 710 228 70 SER H H 8.307 0.03 1 711 228 70 SER HA H 5.535 0.03 1 712 228 70 SER HB2 H 4.041 0.03 2 713 228 70 SER HB3 H 4.487 0.03 2 714 228 70 SER CA C 53.669 0.30 1 715 228 70 SER CB C 61.556 0.30 1 716 228 70 SER N N 114.306 0.30 1 717 229 71 PRO HA H 4.066 0.03 1 718 229 71 PRO HB2 H 1.945 0.03 2 719 229 71 PRO HG2 H 1.563 0.03 2 720 229 71 PRO HG3 H 2.063 0.03 2 721 229 71 PRO HD2 H 3.632 0.03 2 722 229 71 PRO HD3 H 3.940 0.03 2 723 229 71 PRO C C 174.867 0.30 1 724 229 71 PRO CA C 62.989 0.30 1 725 229 71 PRO CB C 29.850 0.30 1 726 229 71 PRO CG C 26.013 0.30 1 727 229 71 PRO CD C 48.076 0.30 1 728 230 72 ASP H H 8.428 0.03 1 729 230 72 ASP HA H 4.129 0.03 1 730 230 72 ASP HB2 H 2.666 0.03 2 731 230 72 ASP HB3 H 2.798 0.03 2 732 230 72 ASP C C 173.158 0.30 1 733 230 72 ASP CA C 54.215 0.30 1 734 230 72 ASP CB C 37.177 0.30 1 735 230 72 ASP N N 115.459 0.30 1 736 231 73 TRP H H 7.785 0.03 1 737 231 73 TRP HA H 2.532 0.03 1 738 231 73 TRP HB2 H 2.746 0.03 2 739 231 73 TRP HB3 H 3.015 0.03 2 740 231 73 TRP HD1 H 7.176 0.03 1 741 231 73 TRP HE1 H 10.046 0.03 1 742 231 73 TRP HE3 H 6.856 0.03 1 743 231 73 TRP HZ2 H 6.683 0.03 1 744 231 73 TRP HZ3 H 5.941 0.03 1 745 231 73 TRP C C 176.150 0.30 1 746 231 73 TRP CA C 58.864 0.30 1 747 231 73 TRP CB C 26.327 0.30 1 748 231 73 TRP N N 120.972 0.30 1 749 231 73 TRP NE1 N 129.022 0.30 1 750 232 74 ILE H H 6.938 0.03 1 751 232 74 ILE HA H 3.129 0.03 1 752 232 74 ILE HB H 1.856 0.03 1 753 232 74 ILE HG12 H 0.678 0.03 2 754 232 74 ILE HG13 H 1.299 0.03 2 755 232 74 ILE HG2 H 0.461 0.03 1 756 232 74 ILE HD1 H 0.403 0.03 1 757 232 74 ILE C C 174.388 0.30 1 758 232 74 ILE CA C 60.707 0.30 1 759 232 74 ILE CB C 34.663 0.30 1 760 232 74 ILE CG1 C 25.776 0.30 1 761 232 74 ILE CG2 C 14.564 0.30 1 762 232 74 ILE CD1 C 11.728 0.30 1 763 232 74 ILE N N 115.907 0.30 1 764 233 75 VAL H H 7.000 0.03 1 765 233 75 VAL HA H 3.129 0.03 1 766 233 75 VAL HB H 1.769 0.03 1 767 233 75 VAL HG1 H 0.754 0.03 1 768 233 75 VAL HG2 H 0.746 0.03 1 769 233 75 VAL C C 176.271 0.30 1 770 233 75 VAL CA C 64.494 0.30 1 771 233 75 VAL CB C 30.339 0.30 1 772 233 75 VAL CG2 C 19.260 0.30 1 773 233 75 VAL N N 116.657 0.30 1 774 234 76 ASP H H 9.107 0.03 1 775 234 76 ASP HA H 4.211 0.03 1 776 234 76 ASP HB2 H 2.437 0.03 2 777 234 76 ASP HB3 H 2.618 0.03 2 778 234 76 ASP C C 176.221 0.30 1 779 234 76 ASP CA C 54.833 0.30 1 780 234 76 ASP CB C 36.753 0.30 1 781 234 76 ASP N N 119.574 0.30 1 782 235 77 SER H H 6.986 0.03 1 783 235 77 SER HA H 4.305 0.03 1 784 235 77 SER HB2 H 3.515 0.03 2 785 235 77 SER HB3 H 3.292 0.03 2 786 235 77 SER C C 172.983 0.30 1 787 235 77 SER CA C 61.155 0.30 1 788 235 77 SER CB C 60.253 0.30 1 789 235 77 SER N N 117.745 0.30 1 790 236 78 VAL H H 7.549 0.03 1 791 236 78 VAL HA H 2.818 0.03 1 792 236 78 VAL HB H 1.807 0.03 1 793 236 78 VAL HG1 H 0.493 0.03 1 794 236 78 VAL HG2 H 0.467 0.03 1 795 236 78 VAL C C 176.816 0.30 1 796 236 78 VAL CA C 64.489 0.30 1 797 236 78 VAL CB C 28.424 0.30 1 798 236 78 VAL CG1 C 19.040 0.30 1 799 236 78 VAL CG2 C 21.715 0.30 1 800 236 78 VAL N N 119.378 0.30 1 801 237 79 LYS H H 7.923 0.03 1 802 237 79 LYS HA H 3.804 0.03 1 803 237 79 LYS HB3 H 1.865 0.03 2 804 237 79 LYS HE2 H 2.801 0.03 2 805 237 79 LYS C C 176.420 0.30 1 806 237 79 LYS CA C 57.710 0.30 1 807 237 79 LYS CB C 29.830 0.30 1 808 237 79 LYS CG C 22.617 0.30 1 809 237 79 LYS CE C 39.912 0.30 1 810 237 79 LYS N N 120.606 0.30 1 811 238 80 GLU H H 8.005 0.03 1 812 238 80 GLU HA H 4.039 0.03 1 813 238 80 GLU HB2 H 1.752 0.03 2 814 238 80 GLU HB3 H 2.133 0.03 2 815 238 80 GLU HG2 H 2.269 0.03 2 816 238 80 GLU HG3 H 2.269 0.03 2 817 238 80 GLU C C 172.616 0.30 1 818 238 80 GLU CA C 54.308 0.30 1 819 238 80 GLU CB C 27.194 0.30 1 820 238 80 GLU CG C 34.234 0.30 1 821 238 80 GLU N N 115.506 0.30 1 822 239 81 ALA H H 7.882 0.03 1 823 239 81 ALA HA H 3.607 0.03 1 824 239 81 ALA HB H 1.273 0.03 1 825 239 81 ALA C C 173.335 0.30 1 826 239 81 ALA CA C 50.052 0.30 1 827 239 81 ALA CB C 14.385 0.30 1 828 239 81 ALA N N 121.963 0.30 1 829 240 82 ARG H H 8.098 0.03 1 830 240 82 ARG HA H 4.101 0.03 1 831 240 82 ARG HB2 H 1.462 0.03 2 832 240 82 ARG HB3 H 1.562 0.03 2 833 240 82 ARG HG2 H 1.212 0.03 2 834 240 82 ARG HG3 H 1.123 0.03 2 835 240 82 ARG HD2 H 2.970 0.03 2 836 240 82 ARG HD3 H 3.005 0.03 2 837 240 82 ARG C C 169.788 0.30 1 838 240 82 ARG CA C 52.821 0.30 1 839 240 82 ARG CB C 30.052 0.30 1 840 240 82 ARG CG C 24.207 0.30 1 841 240 82 ARG CD C 41.325 0.30 1 842 240 82 ARG N N 115.328 0.30 1 843 241 83 LEU H H 8.252 0.03 1 844 241 83 LEU HA H 3.624 0.03 1 845 241 83 LEU HB2 H 1.745 0.03 2 846 241 83 LEU HB3 H 1.188 0.03 2 847 241 83 LEU HG H 1.506 0.03 1 848 241 83 LEU HD1 H 0.568 0.03 1 849 241 83 LEU HD2 H 0.950 0.03 1 850 241 83 LEU C C 174.542 0.30 1 851 241 83 LEU CA C 52.835 0.30 1 852 241 83 LEU CB C 39.025 0.30 1 853 241 83 LEU CG C 24.567 0.30 1 854 241 83 LEU CD1 C 22.397 0.30 1 855 241 83 LEU CD2 C 23.846 0.30 1 856 241 83 LEU N N 120.459 0.30 1 857 242 84 LEU H H 7.864 0.03 1 858 242 84 LEU HA H 4.472 0.03 1 859 242 84 LEU HB2 H 1.595 0.03 2 860 242 84 LEU HB3 H 1.459 0.03 2 861 242 84 LEU HG H 1.773 0.03 1 862 242 84 LEU HD1 H 0.724 0.03 1 863 242 84 LEU HD2 H 0.844 0.03 1 864 242 84 LEU CA C 51.504 0.30 1 865 242 84 LEU CB C 38.224 0.30 1 866 242 84 LEU CG C 25.016 0.30 1 867 242 84 LEU CD2 C 24.050 0.30 1 868 242 84 LEU N N 132.624 0.30 1 869 243 85 PRO HA H 4.490 0.03 1 870 243 85 PRO HB2 H 1.764 0.03 2 871 243 85 PRO HB3 H 2.196 0.03 2 872 243 85 PRO HG2 H 2.060 0.03 2 873 243 85 PRO HG3 H 1.973 0.03 2 874 243 85 PRO HD2 H 3.593 0.03 2 875 243 85 PRO HD3 H 3.807 0.03 2 876 243 85 PRO C C 176.585 0.30 1 877 243 85 PRO CA C 61.573 0.30 1 878 243 85 PRO CB C 29.201 0.30 1 879 243 85 PRO CG C 25.970 0.30 1 880 243 85 PRO CD C 48.658 0.30 1 881 244 86 TRP H H 8.311 0.03 1 882 244 86 TRP HA H 3.559 0.03 1 883 244 86 TRP HB2 H 2.629 0.03 2 884 244 86 TRP HB3 H 2.525 0.03 2 885 244 86 TRP HD1 H 7.162 0.03 1 886 244 86 TRP HE1 H 10.239 0.03 1 887 244 86 TRP HE3 H 7.151 0.03 1 888 244 86 TRP HZ3 H 6.935 0.03 1 889 244 86 TRP HH2 H 7.304 0.03 1 890 244 86 TRP C C 175.670 0.30 1 891 244 86 TRP CA C 57.371 0.30 1 892 244 86 TRP CB C 24.489 0.30 1 893 244 86 TRP N N 127.849 0.30 1 894 244 86 TRP NE1 N 130.146 0.30 1 895 245 87 GLN H H 8.272 0.03 1 896 245 87 GLN HA H 2.824 0.03 1 897 245 87 GLN HB2 H 1.212 0.03 2 898 245 87 GLN HB3 H 1.148 0.03 2 899 245 87 GLN HG2 H 1.795 0.03 1 900 245 87 GLN HG3 H 0.390 0.03 1 901 245 87 GLN HE21 H 6.341 0.03 2 902 245 87 GLN HE22 H 7.255 0.03 2 903 245 87 GLN C C 175.881 0.30 1 904 245 87 GLN CA C 57.837 0.30 1 905 245 87 GLN CB C 24.226 0.30 1 906 245 87 GLN CG C 30.785 0.30 1 907 245 87 GLN N N 120.414 0.30 1 908 245 87 GLN NE2 N 109.545 0.30 1 909 246 88 ASN H H 7.261 0.03 1 910 246 88 ASN HA H 4.227 0.03 1 911 246 88 ASN HB2 H 2.470 0.03 2 912 246 88 ASN HB3 H 2.734 0.03 2 913 246 88 ASN HD21 H 7.621 0.03 2 914 246 88 ASN HD22 H 6.881 0.03 2 915 246 88 ASN C C 172.422 0.30 1 916 246 88 ASN CA C 51.895 0.30 1 917 246 88 ASN CB C 35.068 0.30 1 918 246 88 ASN N N 116.204 0.30 1 919 246 88 ASN ND2 N 109.878 0.30 1 920 247 89 TYR H H 7.974 0.03 1 921 247 89 TYR HA H 4.534 0.03 1 922 247 89 TYR HB2 H 2.536 0.03 2 923 247 89 TYR HB3 H 3.766 0.03 2 924 247 89 TYR HD1 H 6.910 0.03 3 925 247 89 TYR HE1 H 6.712 0.03 3 926 247 89 TYR C C 172.230 0.30 1 927 247 89 TYR CA C 55.307 0.30 1 928 247 89 TYR CB C 37.910 0.30 1 929 247 89 TYR N N 118.093 0.30 1 930 248 90 SER H H 6.955 0.03 1 931 248 90 SER HA H 4.934 0.03 1 932 248 90 SER HB2 H 3.889 0.03 2 933 248 90 SER HB3 H 4.022 0.03 2 934 248 90 SER C C 173.926 0.30 1 935 248 90 SER CA C 55.733 0.30 1 936 248 90 SER CB C 62.126 0.30 1 937 248 90 SER N N 113.861 0.30 1 938 249 91 LEU H H 8.693 0.03 1 939 249 91 LEU HA H 4.483 0.03 1 940 249 91 LEU HB2 H 1.391 0.03 2 941 249 91 LEU HB3 H 1.613 0.03 2 942 249 91 LEU HG H 1.589 0.03 1 943 249 91 LEU HD1 H 0.716 0.03 1 944 249 91 LEU HD2 H 0.753 0.03 1 945 249 91 LEU C C 175.375 0.30 1 946 249 91 LEU CA C 53.146 0.30 1 947 249 91 LEU CB C 40.603 0.30 1 948 249 91 LEU CG C 25.711 0.30 1 949 249 91 LEU CD1 C 23.446 0.30 1 950 249 91 LEU CD2 C 21.275 0.30 1 951 249 91 LEU N N 125.660 0.30 1 952 250 92 THR H H 8.161 0.03 1 953 250 92 THR HA H 4.383 0.03 1 954 250 92 THR HB H 4.333 0.03 1 955 250 92 THR HG2 H 1.095 0.03 1 956 250 92 THR C C 171.545 0.30 1 957 250 92 THR CA C 59.154 0.30 1 958 250 92 THR CB C 67.577 0.30 1 959 250 92 THR CG2 C 19.302 0.30 1 960 250 92 THR N N 112.004 0.30 1 961 251 93 SER H H 7.864 0.03 1 962 251 93 SER HA H 4.188 0.03 1 963 251 93 SER HB3 H 3.769 0.03 2 964 251 93 SER CA C 57.884 0.30 1 965 251 93 SER CB C 62.680 0.30 1 966 251 93 SER N N 122.878 0.30 1 stop_ save_