data_27356 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for ubiquitin in sf9 cells by in-cell NMR spectroscopy ; _BMRB_accession_number 27356 _BMRB_flat_file_name bmr27356.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 Tanaka Takashi . . 2 Ikeya Teppei . . 3 Kamoshida Hajime . . 4 Mishima Masaki . . 5 Shirakawa Masahiro . . 6 Guentert Peter . . 7 Ito Yutaka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 109 "15N chemical shifts" 70 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 'ubiquitin 3A mutants' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ubiquitin3A $ubiquitin3A stop_ _System_molecular_weight 8452.63 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ubiquitin3A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin3A _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'ubiquitination, protein modifications' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTATGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLAFAGKQLEDGRTLSDYN IQKESTLHLALRLRGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ILE 4 PHE 5 VAL 6 LYS 7 THR 8 ALA 9 THR 10 GLY 11 LYS 12 THR 13 ILE 14 THR 15 LEU 16 GLU 17 VAL 18 GLU 19 PRO 20 SER 21 ASP 22 THR 23 ILE 24 GLU 25 ASN 26 VAL 27 LYS 28 ALA 29 LYS 30 ILE 31 GLN 32 ASP 33 LYS 34 GLU 35 GLY 36 ILE 37 PRO 38 PRO 39 ASP 40 GLN 41 GLN 42 ARG 43 LEU 44 ALA 45 PHE 46 ALA 47 GLY 48 LYS 49 GLN 50 LEU 51 GLU 52 ASP 53 GLY 54 ARG 55 THR 56 LEU 57 SER 58 ASP 59 TYR 60 ASN 61 ILE 62 GLN 63 LYS 64 GLU 65 SER 66 THR 67 LEU 68 HIS 69 LEU 70 ALA 71 LEU 72 ARG 73 LEU 74 ARG 75 GLY 76 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 $ubiquitin3A Human 9606 Eukaryota Metazoa Homo sapiens 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 $ubiquitin3A '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 $ubiquitin3A 50 uM '[U-100% 15N]' $ubiquitin3A 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.8.1 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task refinement 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_ save_Molmol _Saveframe_category software _Name Molmol _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . 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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ 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 'NMR measurements of the protein samples were performed in living sf9 cells.' 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_ _Experiment_label '2D 1H-13C 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 ubiquitin3A _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 4.203 0.000 1 2 1 1 MET C C 170.320 0.000 1 3 2 2 GLN H H 8.942 0.011 1 4 2 2 GLN HA H 5.221 0.064 1 5 2 2 GLN HB2 H 1.663 0.000 1 6 2 2 GLN HB3 H 1.953 0.000 1 7 2 2 GLN C C 175.753 0.000 1 8 2 2 GLN N N 125.181 0.047 1 9 3 3 ILE H H 8.323 0.038 1 10 3 3 ILE HA H 4.119 0.085 1 11 3 3 ILE HB H 1.818 0.067 1 12 3 3 ILE HG2 H 0.610 0.044 1 13 3 3 ILE HD1 H 0.576 0.041 1 14 3 3 ILE C C 172.194 0.000 1 15 3 3 ILE CG2 C 17.772 0.241 1 16 3 3 ILE CD1 C 14.350 0.198 1 17 3 3 ILE N N 117.362 0.302 1 18 4 4 PHE H H 8.613 0.028 1 19 4 4 PHE HA H 5.577 0.034 1 20 4 4 PHE HB2 H 3.044 0.042 1 21 4 4 PHE HB3 H 2.873 0.022 1 22 4 4 PHE HD1 H 7.051 0.031 3 23 4 4 PHE HD2 H 7.051 0.031 3 24 4 4 PHE HE1 H 7.215 0.022 3 25 4 4 PHE HE2 H 7.215 0.022 3 26 4 4 PHE C C 175.048 0.000 1 27 4 4 PHE CD1 C 131.910 0.164 1 28 4 4 PHE CE1 C 131.369 0.290 1 29 4 4 PHE N N 120.563 0.174 1 30 5 5 VAL H H 9.332 0.019 1 31 5 5 VAL HA H 4.714 0.043 1 32 5 5 VAL HB H 1.828 0.087 1 33 5 5 VAL HG1 H 0.696 0.036 2 34 5 5 VAL HG2 H 0.657 0.055 2 35 5 5 VAL C C 174.430 0.000 1 36 5 5 VAL CG1 C 20.838 0.169 1 37 5 5 VAL CG2 C 22.429 0.239 1 38 5 5 VAL N N 123.248 0.127 1 39 6 6 LYS H H 8.957 0.037 1 40 6 6 LYS HA H 5.187 0.006 1 41 6 6 LYS HB2 H 1.648 0.017 1 42 6 6 LYS HB3 H 1.394 0.004 1 43 6 6 LYS C C 176.881 0.000 1 44 6 6 LYS N N 130.043 0.160 1 45 7 7 THR H H 8.852 0.016 1 46 7 7 THR HA H 5.078 0.085 1 47 7 7 THR HB H 4.776 0.047 1 48 7 7 THR HG2 H 1.159 0.030 1 49 7 7 THR CG2 C 21.666 0.191 1 50 7 7 THR N N 117.725 0.074 1 51 8 8 ALA H H 8.935 0.023 1 52 8 8 ALA HA H 4.287 0.044 1 53 8 8 ALA HB H 1.596 0.025 1 54 8 8 ALA CB C 18.913 0.255 1 55 8 8 ALA N N 125.211 0.132 1 56 9 9 THR H H 7.576 0.013 1 57 9 9 THR HA H 4.337 0.000 1 58 9 9 THR HG2 H 1.291 0.012 1 59 9 9 THR C C 175.368 0.000 1 60 9 9 THR CG2 C 22.296 0.240 1 61 9 9 THR N N 106.434 0.205 1 62 10 10 GLY H H 7.849 0.021 1 63 10 10 GLY HA2 H 4.324 0.013 1 64 10 10 GLY HA3 H 3.538 0.000 1 65 10 10 GLY C C 173.804 0.000 1 66 10 10 GLY N N 111.370 0.259 1 67 11 11 LYS H H 7.281 0.023 1 68 11 11 LYS HA H 4.327 0.016 1 69 11 11 LYS HB2 H 1.725 0.021 2 70 11 11 LYS HB3 H 1.725 0.021 2 71 11 11 LYS C C 175.586 0.000 1 72 11 11 LYS N N 124.162 0.211 1 73 12 12 THR H H 8.621 0.025 1 74 12 12 THR HA H 5.151 0.043 1 75 12 12 THR HB H 3.893 0.022 1 76 12 12 THR HG2 H 1.090 0.031 1 77 12 12 THR C C 174.078 0.000 1 78 12 12 THR CG2 C 21.770 0.230 1 79 12 12 THR N N 122.639 0.134 1 80 13 13 ILE H H 9.522 0.024 1 81 13 13 ILE HA H 4.453 0.006 1 82 13 13 ILE HB H 1.820 0.064 1 83 13 13 ILE HG2 H 0.839 0.040 1 84 13 13 ILE HD1 H 0.663 0.022 1 85 13 13 ILE C C 174.990 0.000 1 86 13 13 ILE CG2 C 17.695 0.301 1 87 13 13 ILE CD1 C 14.423 0.224 1 88 13 13 ILE N N 129.748 0.102 1 89 14 14 THR H H 8.721 0.025 1 90 14 14 THR HA H 4.975 0.025 1 91 14 14 THR HB H 3.997 0.000 1 92 14 14 THR HG2 H 1.095 0.022 1 93 14 14 THR C C 173.500 0.000 1 94 14 14 THR CG2 C 21.761 0.229 1 95 14 14 THR N N 123.645 0.141 1 96 15 15 LEU H H 8.698 0.013 1 97 15 15 LEU HA H 4.777 0.029 1 98 15 15 LEU HB2 H 1.353 0.076 2 99 15 15 LEU HB3 H 1.353 0.076 2 100 15 15 LEU HD1 H 0.768 0.038 2 101 15 15 LEU HD2 H 0.681 0.058 2 102 15 15 LEU C C 174.338 0.000 1 103 15 15 LEU CD1 C 24.113 0.146 1 104 15 15 LEU CD2 C 26.812 0.203 1 105 15 15 LEU N N 126.720 0.145 1 106 16 16 GLU H H 8.104 0.019 1 107 16 16 GLU HA H 4.784 0.015 1 108 16 16 GLU HB2 H 1.807 0.036 2 109 16 16 GLU HB3 H 1.807 0.036 2 110 16 16 GLU C C 175.696 0.000 1 111 16 16 GLU N N 124.261 0.241 1 112 17 17 VAL H H 8.913 0.032 1 113 17 17 VAL HA H 4.792 0.049 1 114 17 17 VAL HB H 2.240 0.051 1 115 17 17 VAL HG1 H 0.377 0.028 2 116 17 17 VAL HG2 H 0.650 0.019 2 117 17 17 VAL C C 173.914 0.000 1 118 17 17 VAL CG1 C 19.406 0.283 1 119 17 17 VAL CG2 C 22.267 0.261 1 120 17 17 VAL N N 119.379 0.117 1 121 18 18 GLU H H 8.639 0.040 1 122 18 18 GLU HA H 5.063 0.000 1 123 18 18 GLU HB2 H 1.607 0.062 1 124 18 18 GLU HB3 H 2.252 0.028 1 125 18 18 GLU N N 121.087 0.218 1 126 19 19 PRO HA H 4.046 0.019 1 127 19 19 PRO HB2 H 2.057 0.000 1 128 19 19 PRO HB3 H 2.438 0.000 1 129 19 19 PRO C C 175.065 0.000 1 130 20 20 SER H H 7.026 0.023 1 131 20 20 SER HA H 4.233 0.000 1 132 20 20 SER HB2 H 3.833 0.095 2 133 20 20 SER HB3 H 3.833 0.095 2 134 20 20 SER N N 105.413 0.180 1 135 21 21 ASP H H 8.038 0.034 1 136 21 21 ASP HA H 4.764 0.005 1 137 21 21 ASP HB2 H 2.498 0.059 1 138 21 21 ASP HB3 H 2.951 0.078 1 139 21 21 ASP C C 176.124 0.000 1 140 21 21 ASP N N 125.774 0.249 1 141 22 22 THR H H 7.853 0.022 1 142 22 22 THR HB H 4.682 0.000 1 143 22 22 THR HG2 H 1.286 0.017 1 144 22 22 THR CG2 C 22.296 0.240 1 145 22 22 THR N N 111.330 0.258 1 146 23 23 ILE H H 8.589 0.048 1 147 23 23 ILE HA H 3.610 0.078 1 148 23 23 ILE HB H 2.604 0.070 1 149 23 23 ILE HG2 H 0.742 0.039 1 150 23 23 ILE HD1 H 0.518 0.037 1 151 23 23 ILE CG2 C 17.882 0.196 1 152 23 23 ILE CD1 C 8.988 0.223 1 153 23 23 ILE N N 122.665 0.160 1 154 24 24 GLU HA H 3.992 0.000 1 155 24 24 GLU HB2 H 1.889 0.000 1 156 24 24 GLU HB3 H 2.421 0.000 1 157 24 24 GLU C C 178.838 0.000 1 158 25 25 ASN H H 7.926 0.023 1 159 25 25 ASN HA H 4.461 0.000 1 160 25 25 ASN HB2 H 3.219 0.034 1 161 25 25 ASN HB3 H 3.438 0.018 1 162 25 25 ASN C C 178.198 0.000 1 163 25 25 ASN N N 123.195 0.154 1 164 26 26 VAL H H 8.103 0.036 1 165 26 26 VAL HA H 3.328 0.086 1 166 26 26 VAL HB H 2.346 0.055 1 167 26 26 VAL HG1 H 0.655 0.032 2 168 26 26 VAL HG2 H 0.922 0.045 2 169 26 26 VAL C C 177.623 0.000 1 170 26 26 VAL CG1 C 21.282 0.193 1 171 26 26 VAL CG2 C 23.454 0.296 1 172 26 26 VAL N N 124.226 0.238 1 173 27 27 LYS H H 8.568 0.040 1 174 27 27 LYS HA H 4.441 0.000 1 175 27 27 LYS HB2 H 2.022 0.037 1 176 27 27 LYS HB3 H 1.519 0.045 1 177 27 27 LYS C C 180.309 0.000 1 178 27 27 LYS N N 120.829 0.103 1 179 28 28 ALA H H 7.975 0.037 1 180 28 28 ALA HA H 4.179 0.061 1 181 28 28 ALA HB H 1.593 0.026 1 182 28 28 ALA C C 180.041 0.000 1 183 28 28 ALA CB C 17.669 0.298 1 184 28 28 ALA N N 125.466 0.260 1 185 29 29 LYS H H 7.903 0.025 1 186 29 29 LYS HA H 4.175 0.031 1 187 29 29 LYS HB2 H 2.244 0.067 2 188 29 29 LYS HB3 H 2.244 0.067 2 189 29 29 LYS C C 180.993 0.000 1 190 29 29 LYS N N 122.132 0.162 1 191 30 30 ILE H H 8.393 0.053 1 192 30 30 ILE HA H 3.463 0.074 1 193 30 30 ILE HB H 2.341 0.019 1 194 30 30 ILE HG2 H 0.646 0.041 1 195 30 30 ILE HD1 H 0.861 0.034 1 196 30 30 ILE CG2 C 17.148 0.137 1 197 30 30 ILE CD1 C 15.197 0.388 1 198 30 30 ILE N N 123.694 0.232 1 199 31 31 GLN H H 8.556 0.063 1 200 31 31 GLN HA H 3.849 0.031 1 201 31 31 GLN HB2 H 1.921 0.052 2 202 31 31 GLN HB3 H 1.921 0.052 2 203 31 31 GLN N N 124.598 0.198 1 204 32 32 ASP H H 8.037 0.031 1 205 32 32 ASP HA H 4.173 0.019 1 206 32 32 ASP HB2 H 2.727 0.010 2 207 32 32 ASP HB3 H 2.727 0.010 2 208 32 32 ASP C C 177.138 0.000 1 209 32 32 ASP N N 121.983 0.195 1 210 33 33 LYS H H 7.440 0.030 1 211 33 33 LYS HA H 4.212 0.004 1 212 33 33 LYS HB2 H 1.992 0.025 1 213 33 33 LYS HB3 H 1.806 0.044 1 214 33 33 LYS C C 170.861 0.000 1 215 33 33 LYS N N 117.516 0.162 1 216 34 34 GLU H H 8.687 0.022 1 217 34 34 GLU HA H 4.472 0.000 1 218 34 34 GLU HB2 H 1.665 0.066 1 219 34 34 GLU HB3 H 2.037 0.087 1 220 34 34 GLU C C 177.794 0.000 1 221 34 34 GLU N N 116.148 0.131 1 222 35 35 GLY H H 8.469 0.015 1 223 35 35 GLY HA2 H 4.187 0.029 1 224 35 35 GLY HA3 H 3.849 0.031 1 225 35 35 GLY C C 173.810 0.000 1 226 35 35 GLY N N 110.703 0.131 1 227 36 36 ILE H H 6.120 0.015 1 228 36 36 ILE HA H 4.315 0.017 1 229 36 36 ILE HB H 1.327 0.031 1 230 36 36 ILE HG2 H 0.797 0.086 1 231 36 36 ILE HD1 H 0.721 0.055 1 232 36 36 ILE CD1 C 13.597 0.276 1 233 36 36 ILE N N 122.117 0.210 1 234 38 38 PRO HA H 4.208 0.004 1 235 38 38 PRO HB2 H 2.143 0.028 2 236 38 38 PRO HB3 H 2.143 0.028 2 237 38 38 PRO C C 178.170 0.000 1 238 39 39 ASP H H 8.541 0.023 1 239 39 39 ASP HA H 4.469 0.000 1 240 39 39 ASP HB2 H 2.697 0.036 1 241 39 39 ASP HB3 H 2.661 0.000 1 242 39 39 ASP C C 176.863 0.000 1 243 39 39 ASP N N 115.549 0.174 1 244 40 40 GLN H H 7.804 0.028 1 245 40 40 GLN HA H 4.436 0.033 1 246 40 40 GLN HB2 H 2.439 0.022 1 247 40 40 GLN HB3 H 1.821 0.008 1 248 40 40 GLN C C 175.125 0.000 1 249 40 40 GLN N N 118.911 0.167 1 250 41 41 GLN H H 7.400 0.027 1 251 41 41 GLN HA H 4.212 0.046 1 252 41 41 GLN HB2 H 2.372 0.044 2 253 41 41 GLN HB3 H 2.372 0.044 2 254 41 41 GLN C C 176.109 0.000 1 255 41 41 GLN N N 119.694 0.201 1 256 42 42 ARG H H 8.697 0.049 1 257 42 42 ARG HA H 4.466 0.011 1 258 42 42 ARG HB2 H 1.756 0.039 1 259 42 42 ARG HB3 H 1.505 0.000 1 260 42 42 ARG C C 174.897 0.000 1 261 42 42 ARG N N 124.934 0.119 1 262 43 43 LEU H H 8.886 0.026 1 263 43 43 LEU HA H 5.367 0.000 1 264 43 43 LEU HB2 H 1.139 0.026 1 265 43 43 LEU HB3 H 1.542 0.037 1 266 43 43 LEU HD1 H 0.723 0.052 2 267 43 43 LEU C C 174.897 0.000 1 268 43 43 LEU CD1 C 26.549 0.293 1 269 43 43 LEU N N 128.136 0.073 1 270 44 44 ALA H H 8.940 0.018 1 271 44 44 ALA HA H 5.335 0.000 1 272 44 44 ALA HB H 1.132 0.027 1 273 44 44 ALA CB C 23.533 0.303 1 274 44 44 ALA N N 125.194 0.117 1 275 45 45 PHE H H 8.616 0.032 1 276 45 45 PHE HA H 5.077 0.039 1 277 45 45 PHE HB2 H 2.727 0.000 1 278 45 45 PHE HB3 H 2.914 0.024 1 279 45 45 PHE HD1 H 7.307 0.051 3 280 45 45 PHE HD2 H 7.307 0.051 3 281 45 45 PHE HE1 H 7.475 0.025 3 282 45 45 PHE HE2 H 7.475 0.025 3 283 45 45 PHE C C 174.607 0.000 1 284 45 45 PHE CD1 C 131.930 0.233 1 285 45 45 PHE CE1 C 131.880 0.232 1 286 45 45 PHE N N 120.599 0.164 1 287 46 46 ALA H H 9.072 0.036 1 288 46 46 ALA HA H 3.667 0.022 1 289 46 46 ALA HB H 0.841 0.024 1 290 46 46 ALA C C 176.624 0.000 1 291 46 46 ALA CB C 16.572 0.185 1 292 46 46 ALA N N 134.273 0.203 1 293 47 47 GLY H H 8.578 0.020 1 294 47 47 GLY HA2 H 4.060 0.017 1 295 47 47 GLY HA3 H 3.509 0.067 1 296 47 47 GLY C C 173.863 0.000 1 297 47 47 GLY N N 105.633 0.048 1 298 48 48 LYS H H 7.912 0.021 1 299 48 48 LYS HA H 4.532 0.049 1 300 48 48 LYS HB2 H 1.898 0.022 2 301 48 48 LYS HB3 H 1.898 0.022 2 302 48 48 LYS C C 175.181 0.000 1 303 48 48 LYS N N 123.977 0.211 1 304 49 49 GLN H H 8.605 0.008 1 305 49 49 GLN HA H 4.394 0.049 1 306 49 49 GLN C C 175.752 0.000 1 307 49 49 GLN N N 124.636 0.081 1 308 50 50 LEU H H 8.402 0.039 1 309 50 50 LEU HA H 4.201 0.044 1 310 50 50 LEU HB2 H 1.031 0.029 1 311 50 50 LEU HB3 H 1.426 0.079 1 312 50 50 LEU HD1 H 0.476 0.033 2 313 50 50 LEU HD2 H -0.213 0.025 2 314 50 50 LEU CD1 C 25.973 0.202 1 315 50 50 LEU CD2 C 19.598 0.169 1 316 50 50 LEU N N 126.432 0.221 1 317 51 51 GLU H H 8.387 0.029 1 318 51 51 GLU HA H 4.429 0.000 1 319 51 51 GLU HB2 H 1.888 0.007 1 320 51 51 GLU HB3 H 2.292 0.000 1 321 51 51 GLU C C 175.387 0.000 1 322 51 51 GLU N N 125.310 0.226 1 323 52 52 ASP H H 8.175 0.026 1 324 52 52 ASP HA H 4.428 0.063 1 325 52 52 ASP N N 122.308 0.230 1 326 53 53 GLY HA2 H 4.027 0.000 2 327 53 53 GLY HA3 H 4.027 0.000 2 328 53 53 GLY C C 174.607 0.000 1 329 54 54 ARG H H 7.447 0.023 1 330 54 54 ARG HA H 4.714 0.034 1 331 54 54 ARG HB2 H 2.185 0.023 1 332 54 54 ARG HB3 H 2.195 0.022 1 333 54 54 ARG C C 175.231 0.000 1 334 54 54 ARG N N 121.255 0.236 1 335 55 55 THR H H 8.806 0.019 1 336 55 55 THR HB H 4.600 0.024 1 337 55 55 THR HG2 H 1.100 0.026 1 338 55 55 THR C C 176.803 0.000 1 339 55 55 THR CG2 C 21.770 0.230 1 340 55 55 THR N N 110.834 0.165 1 341 56 56 LEU H H 8.158 0.033 1 342 56 56 LEU HA H 4.113 0.063 1 343 56 56 LEU HB2 H 2.218 0.027 2 344 56 56 LEU HB3 H 2.218 0.027 2 345 56 56 LEU HD1 H 0.589 0.019 2 346 56 56 LEU HD2 H 0.720 0.030 2 347 56 56 LEU C C 175.657 0.000 1 348 56 56 LEU CD1 C 23.057 0.222 1 349 56 56 LEU CD2 C 26.588 0.257 1 350 56 56 LEU N N 120.015 0.250 1 351 57 57 SER H H 8.442 0.033 1 352 57 57 SER HA H 4.257 0.033 1 353 57 57 SER HB2 H 3.823 0.056 1 354 57 57 SER HB3 H 3.767 0.000 1 355 57 57 SER C C 178.114 0.000 1 356 57 57 SER N N 115.359 0.198 1 357 58 58 ASP H H 7.930 0.023 1 358 58 58 ASP HA H 4.266 0.000 1 359 58 58 ASP HB2 H 3.028 0.012 1 360 58 58 ASP HB3 H 2.275 0.073 1 361 58 58 ASP C C 177.223 0.000 1 362 58 58 ASP N N 126.380 0.285 1 363 59 59 TYR H H 7.242 0.028 1 364 59 59 TYR HA H 4.647 0.080 1 365 59 59 TYR HB2 H 2.444 0.066 1 366 59 59 TYR HB3 H 3.451 0.065 1 367 59 59 TYR HD1 H 7.173 0.044 3 368 59 59 TYR HD2 H 7.173 0.044 3 369 59 59 TYR HE1 H 6.858 0.045 3 370 59 59 TYR HE2 H 6.858 0.045 3 371 59 59 TYR C C 174.575 0.000 1 372 59 59 TYR CD1 C 133.314 0.232 1 373 59 59 TYR CE1 C 118.458 0.129 1 374 59 59 TYR N N 117.595 0.166 1 375 60 60 ASN H H 8.168 0.036 1 376 60 60 ASN HA H 4.258 0.004 1 377 60 60 ASN HB2 H 3.057 0.093 2 378 60 60 ASN HB3 H 3.057 0.093 2 379 60 60 ASN C C 174.088 0.000 1 380 60 60 ASN N N 117.783 0.221 1 381 61 61 ILE H H 7.235 0.028 1 382 61 61 ILE HA H 3.259 0.000 1 383 61 61 ILE HB H 1.355 0.028 1 384 61 61 ILE HG2 H 0.436 0.032 1 385 61 61 ILE HD1 H 0.421 0.036 1 386 61 61 ILE C C 174.457 0.000 1 387 61 61 ILE CG2 C 17.257 0.121 1 388 61 61 ILE CD1 C 14.348 0.167 1 389 61 61 ILE N N 120.704 0.192 1 390 62 62 GLN H H 7.586 0.059 1 391 62 62 GLN HA H 4.411 0.000 1 392 62 62 GLN HB2 H 2.310 0.000 1 393 62 62 GLN HB3 H 1.918 0.024 1 394 62 62 GLN N N 126.751 0.156 1 395 63 63 LYS H H 8.450 0.030 1 396 63 63 LYS HA H 3.935 0.036 1 397 63 63 LYS HB2 H 1.998 0.045 2 398 63 63 LYS HB3 H 1.998 0.045 2 399 63 63 LYS C C 175.569 0.000 1 400 63 63 LYS N N 122.525 0.227 1 401 64 64 GLU H H 9.299 0.038 1 402 64 64 GLU HA H 3.454 0.009 1 403 64 64 GLU HB2 H 2.232 0.102 1 404 64 64 GLU HB3 H 2.626 0.034 1 405 64 64 GLU C C 174.993 0.000 1 406 64 64 GLU N N 116.616 0.224 1 407 65 65 SER H H 7.664 0.025 1 408 65 65 SER HA H 4.734 0.018 1 409 65 65 SER HB2 H 3.916 0.073 1 410 65 65 SER HB3 H 3.590 0.014 1 411 65 65 SER C C 171.898 0.000 1 412 65 65 SER N N 117.074 0.208 1 413 66 66 THR H H 8.684 0.025 1 414 66 66 THR HA H 5.235 0.063 1 415 66 66 THR HB H 4.049 0.033 1 416 66 66 THR HG2 H 1.005 0.035 1 417 66 66 THR C C 173.730 0.000 1 418 66 66 THR CG2 C 21.704 0.334 1 419 66 66 THR N N 119.374 0.125 1 420 67 67 LEU H H 9.426 0.028 1 421 67 67 LEU HA H 5.095 0.068 1 422 67 67 LEU HB2 H 1.679 0.058 2 423 67 67 LEU HB3 H 1.679 0.058 2 424 67 67 LEU HD1 H 0.652 0.031 2 425 67 67 LEU C C 175.210 0.000 1 426 67 67 LEU CD1 C 24.637 0.183 1 427 67 67 LEU N N 129.558 0.191 1 428 68 68 HIS H H 9.097 0.040 1 429 68 68 HIS HA H 5.150 0.095 1 430 68 68 HIS HB2 H 3.008 0.062 1 431 68 68 HIS HB3 H 2.665 0.034 1 432 68 68 HIS C C 173.845 0.000 1 433 68 68 HIS N N 121.264 0.138 1 434 69 69 LEU H H 8.485 0.022 1 435 69 69 LEU HA H 5.135 0.009 1 436 69 69 LEU HB2 H 1.462 0.075 1 437 69 69 LEU HB3 H 1.051 0.050 1 438 69 69 LEU HD1 H 0.686 0.050 2 439 69 69 LEU C C 174.242 0.000 1 440 69 69 LEU CD1 C 26.271 0.200 1 441 69 69 LEU N N 127.289 0.272 1 442 70 70 ALA H H 9.143 0.020 1 443 70 70 ALA HA H 4.738 0.013 1 444 70 70 ALA HB H 1.394 0.027 1 445 70 70 ALA C C 174.874 0.000 1 446 70 70 ALA CB C 22.064 0.239 1 447 70 70 ALA N N 133.083 0.097 1 448 71 71 LEU H H 8.381 0.026 1 449 71 71 LEU HA H 5.080 0.024 1 450 71 71 LEU HB2 H 1.463 0.035 1 451 71 71 LEU HB3 H 1.643 0.055 1 452 71 71 LEU HD1 H 0.919 0.042 2 453 71 71 LEU HD2 H 0.811 0.057 2 454 71 71 LEU C C 174.916 0.000 1 455 71 71 LEU CD1 C 24.872 0.254 1 456 71 71 LEU CD2 C 23.649 0.295 1 457 71 71 LEU N N 121.499 0.250 1 458 72 72 ARG H H 8.627 0.020 1 459 72 72 ARG HA H 4.304 0.000 1 460 72 72 ARG HB2 H 1.739 0.000 2 461 72 72 ARG HB3 H 1.739 0.000 2 462 72 72 ARG C C 175.212 0.000 1 463 72 72 ARG N N 125.517 0.143 1 464 73 73 LEU H H 8.391 0.026 1 465 73 73 LEU HA H 4.315 0.090 1 466 73 73 LEU HB2 H 1.603 0.045 1 467 73 73 LEU HB3 H 1.596 0.046 1 468 73 73 LEU HD1 H 0.833 0.023 2 469 73 73 LEU HD2 H 0.912 0.015 2 470 73 73 LEU C C 177.273 0.000 1 471 73 73 LEU CD1 C 23.543 0.234 1 472 73 73 LEU CD2 C 23.543 0.234 1 473 73 73 LEU N N 126.423 0.208 1 474 74 74 ARG H H 8.410 0.021 1 475 74 74 ARG HA H 4.345 0.062 1 476 74 74 ARG HB2 H 1.847 0.047 1 477 74 74 ARG HB3 H 1.800 0.000 1 478 74 74 ARG C C 175.649 0.000 1 479 74 74 ARG N N 123.739 0.178 1 480 75 75 GLY H H 8.477 0.047 1 481 75 75 GLY HA2 H 3.852 0.015 2 482 75 75 GLY HA3 H 3.852 0.015 2 483 75 75 GLY C C 174.093 0.000 1 484 75 75 GLY N N 112.636 0.275 1 485 76 76 GLY H H 8.222 0.019 1 486 76 76 GLY N N 110.970 0.217 1 stop_ save_