data_27354 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the Thermus thermophilus HB8 TTHA1718 protein in sf9 cells by in-cell NMR spectroscopy ; _BMRB_accession_number 27354 _BMRB_flat_file_name bmr27354.str _Entry_type original _Submission_date 2018-01-10 _Accession_date 2018-01-10 _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 Ito Yutaka . . 2 Ikeya Teppei . . 3 Tanaka Takashi . . 4 Kamoshida Hajime . . 5 Mishima Masaki . . 6 Shirakawa Masahiro . . 7 Guentert Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 209 "13C chemical shifts" 89 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-29 original BMRB . stop_ _Original_release_date 2018-01-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; High-Resolution Protein 3D Structure Determination in Living Eukaryotic Cells ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30938016 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tanaka Takashi . . 2 Ikeya Teppei . . 3 Kamoshida Hajime . . 4 Suemoto Yusuke . . 5 Mishima Masaki . . 6 Shirakawa Masahiro . . 7 Guntert Peter . . 8 Ito Yutaka . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 58 _Journal_issue 22 _Journal_ISSN 1521-3773 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7284 _Page_last 7288 _Year 2019 _Details . loop_ _Keyword 'in-cell NMR' 'protein structure determination' 'sf9 cell' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'the Thermus thermophilus HB8 TTHA1718 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'the Thermus thermophilus HB8 TTHA1718 protein' $TTHA1718 stop_ _System_molecular_weight 7041.32 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TTHA1718 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TTHA1718 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'a putative metal-binding protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MLKLKVEGMTCNHCVMAVTK ALKKVPGVEKVEVSLEKGEA LVEGTADPKALVQAVEEEGY KAEVLA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 LYS 4 LEU 5 LYS 6 VAL 7 GLU 8 GLY 9 MET 10 THR 11 CYS 12 ASN 13 HIS 14 CYS 15 VAL 16 MET 17 ALA 18 VAL 19 THR 20 LYS 21 ALA 22 LEU 23 LYS 24 LYS 25 VAL 26 PRO 27 GLY 28 VAL 29 GLU 30 LYS 31 VAL 32 GLU 33 VAL 34 SER 35 LEU 36 GLU 37 LYS 38 GLY 39 GLU 40 ALA 41 LEU 42 VAL 43 GLU 44 GLY 45 THR 46 ALA 47 ASP 48 PRO 49 LYS 50 ALA 51 LEU 52 VAL 53 GLN 54 ALA 55 VAL 56 GLU 57 GLU 58 GLU 59 GLY 60 TYR 61 LYS 62 ALA 63 GLU 64 VAL 65 LEU 66 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11035 TTHA1718 . . . . . BMRB 11037 TTHA1718 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $TTHA1718 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus HB8 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 $TTHA1718 'recombinant technology' . Spodoptera frugiperda . baculovirus pFastBac stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TTHA1718 50 uM '[U-100% 15N]' $TTHA1718 50 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.98 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.8.1 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS-N _Saveframe_category software _Name TALOS-N _Version 4.12 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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 pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'the Thermus thermophilus HB8 TTHA1718 protein' _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 MET HA H 4.288 0.009 1 2 1 1 MET HB2 H 2.445 0.000 1 3 1 1 MET HB3 H 2.156 0.000 1 4 1 1 MET C C 171.318 0.000 1 5 2 2 LEU H H 8.919 0.023 1 6 2 2 LEU HA H 4.643 0.008 1 7 2 2 LEU HB2 H 1.667 0.042 2 8 2 2 LEU HB3 H 1.667 0.042 2 9 2 2 LEU HD2 H 0.854 0.025 2 10 2 2 LEU C C 173.860 0.000 1 11 2 2 LEU CD2 C 25.071 0.239 1 12 2 2 LEU N N 129.126 0.215 1 13 3 3 LYS H H 8.913 0.032 1 14 3 3 LYS HA H 5.175 0.000 1 15 3 3 LYS HB2 H 1.780 0.000 2 16 3 3 LYS HB3 H 1.780 0.000 2 17 3 3 LYS C C 174.306 0.000 1 18 3 3 LYS N N 126.402 0.151 1 19 4 4 LEU H H 9.291 0.014 1 20 4 4 LEU HA H 5.202 0.024 1 21 4 4 LEU HB2 H 1.377 0.026 2 22 4 4 LEU HB3 H 1.377 0.026 2 23 4 4 LEU HD1 H 0.643 0.021 2 24 4 4 LEU C C 176.440 0.000 1 25 4 4 LEU CD1 C 25.631 0.181 1 26 4 4 LEU N N 125.230 0.090 1 27 5 5 LYS H H 9.128 0.020 1 28 5 5 LYS HA H 4.993 0.026 1 29 5 5 LYS HB2 H 1.837 0.015 2 30 5 5 LYS HB3 H 1.837 0.015 2 31 5 5 LYS C C 175.697 0.000 1 32 5 5 LYS N N 126.460 0.229 1 33 6 6 VAL H H 8.361 0.028 1 34 6 6 VAL HA H 4.659 0.015 1 35 6 6 VAL HB H 1.469 0.051 1 36 6 6 VAL HG1 H 0.697 0.032 2 37 6 6 VAL HG2 H 0.812 0.025 2 38 6 6 VAL C C 175.385 0.000 1 39 6 6 VAL CG1 C 20.722 0.278 1 40 6 6 VAL CG2 C 21.415 0.230 1 41 6 6 VAL N N 128.453 0.132 1 42 7 7 GLU H H 9.294 0.019 1 43 7 7 GLU HA H 4.693 0.012 1 44 7 7 GLU C C 176.154 0.000 1 45 7 7 GLU N N 129.959 0.186 1 46 8 8 GLY H H 8.619 0.023 1 47 8 8 GLY HA2 H 4.715 0.010 2 48 8 8 GLY HA3 H 4.715 0.010 2 49 8 8 GLY C C 175.070 0.000 1 50 8 8 GLY N N 111.353 0.224 1 51 9 9 MET H H 9.038 0.023 1 52 9 9 MET N N 121.938 0.174 1 53 10 10 THR HG2 H 1.164 0.025 1 54 10 10 THR CG2 C 21.564 0.290 1 55 14 14 CYS C C 177.669 0.000 1 56 15 15 VAL H H 7.101 0.022 1 57 15 15 VAL HG1 H 1.044 0.030 2 58 15 15 VAL HG2 H 0.801 0.028 2 59 15 15 VAL CG1 C 23.937 0.289 1 60 15 15 VAL CG2 C 20.732 0.311 1 61 15 15 VAL N N 119.488 0.263 1 62 16 16 MET H H 8.317 0.028 1 63 16 16 MET N N 124.138 0.246 1 64 17 17 ALA HB H 1.567 0.029 1 65 17 17 ALA CB C 18.793 0.272 1 66 18 18 VAL HB H 2.009 0.025 1 67 18 18 VAL HG1 H 0.431 0.026 2 68 18 18 VAL HG2 H 0.697 0.029 2 69 18 18 VAL C C 176.709 0.000 1 70 18 18 VAL CG1 C 24.294 0.239 1 71 18 18 VAL CG2 C 21.505 0.214 1 72 19 19 THR H H 8.205 0.024 1 73 19 19 THR HA H 3.453 0.041 1 74 19 19 THR HG2 H 1.091 0.034 1 75 19 19 THR C C 175.175 0.000 1 76 19 19 THR CG2 C 20.837 0.172 1 77 19 19 THR N N 117.887 0.318 1 78 20 20 LYS H H 8.061 0.020 1 79 20 20 LYS HA H 4.082 0.000 1 80 20 20 LYS HB2 H 1.724 0.000 2 81 20 20 LYS HB3 H 1.724 0.000 2 82 20 20 LYS C C 178.342 0.000 1 83 20 20 LYS N N 121.423 0.292 1 84 21 21 ALA H H 7.718 0.017 1 85 21 21 ALA HA H 4.040 0.025 1 86 21 21 ALA HB H 1.367 0.030 1 87 21 21 ALA C C 180.036 0.000 1 88 21 21 ALA CB C 18.461 0.237 1 89 21 21 ALA N N 121.941 0.109 1 90 22 22 LEU H H 7.858 0.023 1 91 22 22 LEU HA H 3.964 0.045 1 92 22 22 LEU HB2 H 1.748 0.030 2 93 22 22 LEU HB3 H 1.748 0.030 2 94 22 22 LEU HD1 H 0.419 0.031 2 95 22 22 LEU HD2 H 0.716 0.026 2 96 22 22 LEU C C 178.251 0.000 1 97 22 22 LEU CD1 C 26.753 0.250 1 98 22 22 LEU CD2 C 25.235 0.146 1 99 22 22 LEU N N 117.611 0.212 1 100 23 23 LYS H H 7.962 0.018 1 101 23 23 LYS HB2 H 1.867 0.008 1 102 23 23 LYS HB3 H 1.699 0.042 1 103 23 23 LYS C C 177.186 0.000 1 104 23 23 LYS N N 116.462 0.260 1 105 24 24 LYS H H 6.978 0.031 1 106 24 24 LYS HA H 4.215 0.000 1 107 24 24 LYS HB2 H 1.864 0.010 2 108 24 24 LYS HB3 H 1.864 0.010 2 109 24 24 LYS C C 176.745 0.000 1 110 24 24 LYS N N 116.638 0.147 1 111 25 25 VAL H H 7.448 0.015 1 112 25 25 VAL HG1 H 0.991 0.032 2 113 25 25 VAL HG2 H 0.898 0.027 2 114 25 25 VAL CG1 C 23.229 0.154 1 115 25 25 VAL CG2 C 21.031 0.297 1 116 25 25 VAL N N 127.070 0.168 1 117 26 26 PRO HA H 4.213 0.005 1 118 26 26 PRO C C 176.665 0.000 1 119 27 27 GLY H H 8.482 0.028 1 120 27 27 GLY HA2 H 4.192 0.023 1 121 27 27 GLY HA3 H 3.568 0.023 1 122 27 27 GLY C C 175.163 0.000 1 123 27 27 GLY N N 112.498 0.198 1 124 28 28 VAL H H 7.559 0.023 1 125 28 28 VAL HA H 3.592 0.031 1 126 28 28 VAL HB H 2.198 0.056 1 127 28 28 VAL HG1 H 0.695 0.021 2 128 28 28 VAL HG2 H 0.855 0.031 2 129 28 28 VAL C C 175.986 0.000 1 130 28 28 VAL CG1 C 22.609 0.238 1 131 28 28 VAL CG2 C 25.097 0.236 1 132 28 28 VAL N N 123.184 0.212 1 133 29 29 GLU H H 9.098 0.023 1 134 29 29 GLU HA H 4.465 0.054 1 135 29 29 GLU C C 176.224 0.000 1 136 29 29 GLU N N 130.307 0.151 1 137 30 30 LYS H H 7.614 0.028 1 138 30 30 LYS HA H 4.498 0.038 1 139 30 30 LYS HB2 H 1.691 0.024 2 140 30 30 LYS HB3 H 1.691 0.024 2 141 30 30 LYS C C 173.866 0.000 1 142 30 30 LYS N N 119.982 0.173 1 143 31 31 VAL H H 8.483 0.019 1 144 31 31 VAL HA H 5.059 0.029 1 145 31 31 VAL HB H 1.896 0.026 1 146 31 31 VAL HG1 H 0.827 0.032 2 147 31 31 VAL HG2 H 0.879 0.027 2 148 31 31 VAL C C 173.945 0.000 1 149 31 31 VAL CG1 C 23.264 0.209 1 150 31 31 VAL CG2 C 22.509 0.217 1 151 31 31 VAL N N 123.153 0.221 1 152 32 32 GLU H H 8.690 0.030 1 153 32 32 GLU HA H 4.669 0.037 1 154 32 32 GLU HB2 H 1.935 0.045 2 155 32 32 GLU HB3 H 1.935 0.045 2 156 32 32 GLU C C 174.910 0.000 1 157 32 32 GLU N N 127.445 0.208 1 158 33 33 VAL H H 8.856 0.028 1 159 33 33 VAL HA H 4.764 0.042 1 160 33 33 VAL HB H 1.768 0.027 1 161 33 33 VAL HG1 H 0.702 0.024 2 162 33 33 VAL C C 173.673 0.000 1 163 33 33 VAL CG1 C 22.600 0.256 1 164 33 33 VAL N N 128.672 0.132 1 165 34 34 SER H H 8.624 0.020 1 166 34 34 SER HA H 4.818 0.005 1 167 34 34 SER HB2 H 3.943 0.035 2 168 34 34 SER HB3 H 3.943 0.035 2 169 34 34 SER C C 175.511 0.000 1 170 34 34 SER N N 122.026 0.279 1 171 35 35 LEU H H 9.106 0.013 1 172 35 35 LEU HA H 3.944 0.031 1 173 35 35 LEU HB2 H 1.765 0.038 1 174 35 35 LEU HB3 H 1.421 0.016 1 175 35 35 LEU HD1 H 0.579 0.022 2 176 35 35 LEU HD2 H 0.716 0.016 2 177 35 35 LEU C C 178.562 0.000 1 178 35 35 LEU CD1 C 23.492 0.262 1 179 35 35 LEU CD2 C 25.206 0.133 1 180 35 35 LEU N N 133.488 0.163 1 181 36 36 GLU H H 8.818 0.022 1 182 36 36 GLU HA H 3.946 0.040 1 183 36 36 GLU C C 178.436 0.000 1 184 36 36 GLU N N 120.086 0.243 1 185 37 37 LYS H H 7.776 0.018 1 186 37 37 LYS HA H 4.230 0.012 1 187 37 37 LYS HB2 H 1.805 0.023 2 188 37 37 LYS HB3 H 1.805 0.023 2 189 37 37 LYS C C 177.113 0.000 1 190 37 37 LYS N N 115.492 0.227 1 191 38 38 GLY H H 7.828 0.026 1 192 38 38 GLY HA2 H 3.573 0.024 1 193 38 38 GLY HA3 H 3.948 0.039 1 194 38 38 GLY C C 173.810 0.000 1 195 38 38 GLY N N 112.379 0.168 1 196 39 39 GLU H H 7.214 0.029 1 197 39 39 GLU HA H 5.390 0.044 1 198 39 39 GLU HB2 H 2.088 0.028 2 199 39 39 GLU HB3 H 2.088 0.028 2 200 39 39 GLU C C 174.306 0.000 1 201 39 39 GLU N N 116.775 0.221 1 202 40 40 ALA H H 9.285 0.009 1 203 40 40 ALA HA H 5.120 0.022 1 204 40 40 ALA HB H 0.984 0.026 1 205 40 40 ALA C C 174.134 0.000 1 206 40 40 ALA CB C 23.170 0.157 1 207 40 40 ALA N N 125.088 0.164 1 208 41 41 LEU H H 9.006 0.027 1 209 41 41 LEU HA H 5.029 0.025 1 210 41 41 LEU HB2 H 1.655 0.033 2 211 41 41 LEU HB3 H 1.655 0.033 2 212 41 41 LEU HD1 H 0.856 0.044 2 213 41 41 LEU C C 176.368 0.000 1 214 41 41 LEU CD1 C 25.249 0.111 1 215 41 41 LEU N N 125.862 0.203 1 216 42 42 VAL H H 9.129 0.030 1 217 42 42 VAL HA H 4.762 0.023 1 218 42 42 VAL HB H 1.897 0.056 1 219 42 42 VAL HG1 H 0.880 0.039 2 220 42 42 VAL HG2 H 0.811 0.029 2 221 42 42 VAL C C 174.985 0.000 1 222 42 42 VAL N N 125.628 0.231 1 223 43 43 GLU H H 8.941 0.013 1 224 43 43 GLU HA H 4.899 0.000 1 225 43 43 GLU HB2 H 2.157 0.000 2 226 43 43 GLU HB3 H 2.157 0.000 2 227 43 43 GLU C C 175.565 0.000 1 228 43 43 GLU N N 129.229 0.144 1 229 44 44 GLY H H 8.991 0.028 1 230 44 44 GLY HA2 H 5.062 0.034 1 231 44 44 GLY HA3 H 3.851 0.035 1 232 44 44 GLY C C 173.633 0.000 1 233 44 44 GLY N N 115.560 0.162 1 234 45 45 THR H H 8.419 0.026 1 235 45 45 THR HA H 4.432 0.033 1 236 45 45 THR HG2 H 1.163 0.025 1 237 45 45 THR C C 173.945 0.000 1 238 45 45 THR CG2 C 21.565 0.296 1 239 45 45 THR N N 114.615 0.238 1 240 46 46 ALA H H 7.294 0.031 1 241 46 46 ALA HA H 4.371 0.035 1 242 46 46 ALA HB H 1.086 0.033 1 243 46 46 ALA CB C 20.847 0.185 1 244 46 46 ALA N N 126.467 0.206 1 245 47 47 ASP H H 8.524 0.020 1 246 47 47 ASP N N 124.211 0.173 1 247 48 48 PRO C C 178.134 0.000 1 248 49 49 LYS H H 8.116 0.018 1 249 49 49 LYS HA H 3.908 0.032 1 250 49 49 LYS C C 179.376 0.000 1 251 49 49 LYS N N 117.223 0.265 1 252 50 50 ALA H H 7.422 0.022 1 253 50 50 ALA HA H 4.313 0.021 1 254 50 50 ALA HB H 1.571 0.033 1 255 50 50 ALA C C 180.834 0.000 1 256 50 50 ALA CB C 18.790 0.265 1 257 50 50 ALA N N 123.913 0.195 1 258 51 51 LEU H H 7.550 0.027 1 259 51 51 LEU HA H 3.925 0.033 1 260 51 51 LEU HB2 H 2.027 0.033 2 261 51 51 LEU HB3 H 2.027 0.033 2 262 51 51 LEU HD1 H 0.637 0.024 2 263 51 51 LEU HD2 H 0.727 0.022 2 264 51 51 LEU C C 177.421 0.000 1 265 51 51 LEU CD1 C 23.281 0.218 1 266 51 51 LEU CD2 C 27.213 0.210 1 267 51 51 LEU N N 120.007 0.172 1 268 52 52 VAL H H 7.586 0.031 1 269 52 52 VAL HA H 3.239 0.021 1 270 52 52 VAL HB H 2.035 0.028 1 271 52 52 VAL C C 178.021 0.000 1 272 52 52 VAL N N 118.832 0.252 1 273 53 53 GLN H H 7.902 0.016 1 274 53 53 GLN HA H 4.115 0.046 1 275 53 53 GLN HB2 H 2.371 0.000 2 276 53 53 GLN HB3 H 2.371 0.000 2 277 53 53 GLN C C 177.545 0.000 1 278 53 53 GLN N N 119.763 0.216 1 279 54 54 ALA H H 7.719 0.021 1 280 54 54 ALA HA H 4.081 0.058 1 281 54 54 ALA HB H 1.367 0.029 1 282 54 54 ALA C C 180.219 0.000 1 283 54 54 ALA CB C 18.432 0.221 1 284 54 54 ALA N N 121.926 0.109 1 285 55 55 VAL H H 7.356 0.028 1 286 55 55 VAL HA H 3.452 0.032 1 287 55 55 VAL HB H 2.075 0.033 1 288 55 55 VAL HG1 H 0.902 0.025 2 289 55 55 VAL CG1 C 23.742 0.334 1 290 55 55 VAL N N 117.995 0.213 1 291 56 56 GLU H H 8.485 0.023 1 292 56 56 GLU HA H 4.655 0.002 1 293 56 56 GLU HB2 H 2.632 0.032 2 294 56 56 GLU HB3 H 2.632 0.032 2 295 56 56 GLU N N 123.090 0.230 1 296 57 57 GLU H H 8.440 0.022 1 297 57 57 GLU HA H 4.178 0.000 1 298 57 57 GLU HB2 H 2.403 0.000 2 299 57 57 GLU HB3 H 2.403 0.000 2 300 57 57 GLU C C 177.868 0.000 1 301 57 57 GLU N N 122.807 0.166 1 302 58 58 GLU H H 7.245 0.027 1 303 58 58 GLU HA H 4.306 0.000 1 304 58 58 GLU HB2 H 2.437 0.025 2 305 58 58 GLU HB3 H 2.437 0.025 2 306 58 58 GLU C C 175.735 0.000 1 307 58 58 GLU N N 117.952 0.242 1 308 59 59 GLY H H 7.790 0.017 1 309 59 59 GLY HA2 H 3.573 0.000 2 310 59 59 GLY HA3 H 3.573 0.000 2 311 59 59 GLY C C 173.424 0.000 1 312 59 59 GLY N N 106.260 0.183 1 313 60 60 TYR H H 7.137 0.022 1 314 60 60 TYR HA H 4.753 0.000 1 315 60 60 TYR C C 173.283 0.000 1 316 60 60 TYR N N 121.616 0.166 1 317 61 61 LYS H H 7.794 0.027 1 318 61 61 LYS HA H 4.634 0.000 1 319 61 61 LYS HB2 H 1.630 0.000 2 320 61 61 LYS HB3 H 1.630 0.000 2 321 61 61 LYS C C 175.266 0.000 1 322 61 61 LYS N N 121.178 0.244 1 323 62 62 ALA H H 8.913 0.023 1 324 62 62 ALA HA H 5.693 0.000 1 325 62 62 ALA HB H 1.341 0.034 1 326 62 62 ALA C C 175.500 0.000 1 327 62 62 ALA CB C 24.028 0.218 1 328 62 62 ALA N N 126.433 0.120 1 329 63 63 GLU H H 8.352 0.037 1 330 63 63 GLU HA H 4.634 0.000 1 331 63 63 GLU HB2 H 1.951 0.000 2 332 63 63 GLU HB3 H 1.951 0.000 2 333 63 63 GLU C C 174.524 0.000 1 334 63 63 GLU N N 118.155 0.229 1 335 64 64 VAL H H 8.907 0.024 1 336 64 64 VAL HA H 4.107 0.027 1 337 64 64 VAL HG1 H 0.905 0.030 2 338 64 64 VAL C C 175.942 0.000 1 339 64 64 VAL CG1 C 21.100 0.289 1 340 64 64 VAL N N 126.432 0.111 1 341 65 65 LEU H H 8.758 0.015 1 342 65 65 LEU HA H 4.543 0.052 1 343 65 65 LEU HB2 H 1.608 0.015 2 344 65 65 LEU HB3 H 1.608 0.015 2 345 65 65 LEU HD1 H 0.838 0.021 2 346 65 65 LEU HD2 H 0.850 0.025 2 347 65 65 LEU C C 175.400 0.000 1 348 65 65 LEU CD1 C 23.209 0.138 1 349 65 65 LEU CD2 C 25.091 0.240 1 350 65 65 LEU N N 132.546 0.220 1 351 66 66 ALA H H 7.985 0.017 1 352 66 66 ALA HB H 1.319 0.027 1 353 66 66 ALA CB C 20.261 0.289 1 354 66 66 ALA N N 132.520 0.165 1 stop_ save_