data_6228 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Solution Structure of the FATC Domain of the Protein Kinase TOR Suggest a Redox Regulatory Mechanism ; _BMRB_accession_number 6228 _BMRB_flat_file_name bmr6228.str _Entry_type original _Submission_date 2004-06-10 _Accession_date 2004-06-11 _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 Dames Sonja A. . 2 Mulet Jose M. . 3 Rathgeb-Szabo Klara . . 4 Hall Michael N. . 5 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 211 "13C chemical shifts" 154 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-30 update author 'update chemical shifts' 2005-03-17 original author 'original release' stop_ _Original_release_date 2004-06-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The solution structure of the FATC domain of the protein kinase TOR suggests a role for redox-dependent structural and cellular stability ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15772072 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dames S. A. . 2 Mulet J. M. . 3 Rathgeb-Szabo K. . . 4 Hall M. N. . 5 Grzesiek S. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20558 _Page_last 20564 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_yeast_TOR1_FATC _Saveframe_category molecular_system _Mol_system_name 'yeast TOR1 FATC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FATC domain of yeast TOR1, y1fatc' $entity_TOR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'domain of a ser/thr kinase' 'regulation of cell growth' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_TOR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'target of rapamycin' _Abbreviation_common TOR _Molecular_mass 3960.4 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; NELDVPEQVDKLIQQATSIE RLCQHYIGWCPFW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2438 ASN 2 2439 GLU 3 2440 LEU 4 2441 ASP 5 2442 VAL 6 2443 PRO 7 2444 GLU 8 2445 GLN 9 2446 VAL 10 2447 ASP 11 2448 LYS 12 2449 LEU 13 2450 ILE 14 2451 GLN 15 2452 GLN 16 2453 ALA 17 2454 THR 18 2455 SER 19 2456 ILE 20 2457 GLU 21 2458 ARG 22 2459 LEU 23 2460 CYS 24 2461 GLN 25 2462 HIS 26 2463 TYR 27 2464 ILE 28 2465 GLY 29 2466 TRP 30 2467 CYS 31 2468 PRO 32 2469 PHE 33 2470 TRP stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 PDB 1W1N 'The Solution Structure Of The Fatc Domain Of The Protein Kinase Tor1 From Yeast' 96.97 33 100.00 100.00 8.66e-11 EMBL CAA52849 'TOR1 [Saccharomyces cerevisiae]' 100.00 2470 100.00 100.00 7.64e-14 EMBL CAA89594 'TOR1 [Saccharomyces cerevisiae]' 100.00 2470 100.00 100.00 8.30e-14 GenBank AAB39292 'ORF YJR066w' 100.00 2470 100.00 100.00 8.30e-14 GenBank AAB66881 'mutant drr1-1 protein [Saccharomyces cerevisiae]' 100.00 2470 100.00 100.00 8.30e-14 GenBank EDN63385 'target of rapamycin [Saccharomyces cerevisiae YJM789]' 100.00 2471 100.00 100.00 8.44e-14 PRF 2010264A 'TOR1(DRR1) gene' 100.00 2470 100.00 100.00 8.30e-14 REF NP_012600 ; PIK-related protein kinase and rapamycin target; subunit of TORC1, a complex that controls growth in response to nutrients by regulating translation, transcription, ribosome biogenesis, nutrient transport and autophagy; involved in meiosis; Tor1p [Saccharomyces cerevisiae] ; 100.00 2470 100.00 100.00 8.30e-14 SWISS-PROT P35169 ; Serine/threonine-protein kinase TOR1 (Phosphatidylinositol kinase homolog TOR1) (Target of rapamycin kinase 1) (Dominant rapamycin resistance protein 1) ; 100.00 2470 100.00 100.00 8.30e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_TOR "Baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae TOR1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_TOR 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_TOR 0.5 mM 0.45 0.55 '[U-95% 13C; U-90% 15N]' H2O 95 % . . . D2O 5 % . . . Tris 10 mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_TOR 0.5 mM 0.45 0.55 '[U-95% 13C; U-90% 15N]' Tris 10 mM . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HBHA(CBCACO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label . save_ save_3D_CCONH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCONH-TOCSY' _Sample_label . save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_HAHB-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HAHB-COSY' _Sample_label . save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_15N_ROESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N ROESY' _Sample_label . save_ save_3D_15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label . save_ save_3D_13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY' _Sample_label . save_ save_13CO-{13Cg)-SED-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO-{13Cg)-SED-15N HSQC' _Sample_label . save_ save_15N-{13Cg)-SED-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{13Cg)-SED-15N HSQC' _Sample_label . save_ save_15N-1H-IPAP-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-1H-IPAP-HSQC _Sample_label . save_ save_T1_measurement_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 measurement' _Sample_label . save_ save_T2_measurement_16 _Saveframe_category NMR_applied_experiment _Experiment_name 'T2 measurement' _Sample_label . save_ save_{1H}-15N-NOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name {1H}-15N-NOE _Sample_label . save_ ####################### # Sample conditions # ####################### save_expcond1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Second set of resonances for the N-H moity of F32 (2469) and W33 (2470) for P31(2468) in the cis-conformation: F32: 8.660 HN, 121.250 N W33: 8.614 HN, 121.994 N ; loop_ _Experiment_label '3D CBCANH' '3D CBCA(CO)NH' stop_ _Sample_conditions_label $expcond1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'FATC domain of yeast TOR1, y1fatc' _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 ASN CA C 52.756 0.1 1 2 . 1 ASN HA H 4.288 0.02 1 3 . 1 ASN CB C 37.858 0.1 1 4 . 1 ASN HB2 H 2.965 0.02 2 5 . 1 ASN HB3 H 2.928 0.02 2 6 . 1 ASN ND2 N 112.368 0.1 1 7 . 1 ASN HD21 H 7.700 0.02 2 8 . 1 ASN HD22 H 6.961 0.02 2 9 . 2 GLU N N 121.591 0.1 1 10 . 2 GLU H H 8.961 0.02 1 11 . 2 GLU CA C 57.145 0.1 1 12 . 2 GLU HA H 4.279 0.02 1 13 . 2 GLU CB C 29.947 0.1 1 14 . 2 GLU HB2 H 1.915 0.02 2 15 . 2 GLU HB3 H 2.056 0.02 2 16 . 2 GLU CG C 36.088 0.1 1 17 . 2 GLU HG2 H 2.266 0.02 1 18 . 2 GLU HG3 H 2.266 0.02 1 19 . 2 GLU C C 172.418 0.1 1 20 . 3 LEU N N 121.575 0.1 1 21 . 3 LEU H H 8.247 0.02 1 22 . 3 LEU CA C 55.123 0.1 1 23 . 3 LEU HA H 4.297 0.02 1 24 . 3 LEU CB C 42.245 0.1 1 25 . 3 LEU HB2 H 1.627 0.02 2 26 . 3 LEU HB3 H 1.562 0.02 2 27 . 3 LEU CG C 27.042 0.1 1 28 . 3 LEU HG H 1.574 0.02 1 29 . 3 LEU CD1 C 24.901 0.1 2 30 . 3 LEU HD1 H 0.874 0.02 2 31 . 3 LEU CD2 C 23.326 0.1 2 32 . 3 LEU HD2 H 0.829 0.02 2 33 . 3 LEU C C 176.149 0.1 1 34 . 4 ASP N N 121.042 0.1 1 35 . 4 ASP H H 8.126 0.02 1 36 . 4 ASP CA C 54.400 0.1 1 37 . 4 ASP HA H 4.554 0.02 1 38 . 4 ASP CB C 41.018 0.1 1 39 . 4 ASP HB2 H 2.645 0.02 2 40 . 4 ASP HB3 H 2.581 0.02 2 41 . 4 ASP C C 176.958 0.1 1 42 . 5 VAL N N 121.270 0.1 1 43 . 5 VAL H H 7.977 0.02 1 44 . 5 VAL CA C 59.935 0.1 1 45 . 5 VAL HA H 4.366 0.02 1 46 . 5 VAL CB C 32.624 0.1 1 47 . 5 VAL HB H 2.045 0.02 1 48 . 5 VAL CG2 C 20.305 0.1 2 49 . 5 VAL HG2 H 0.892 0.02 2 50 . 5 VAL CG1 C 21.206 0.1 2 51 . 5 VAL HG1 H 0.931 0.02 2 52 . 5 VAL C C 175.705 0.1 1 53 . 6 PRO CA C 63.394 0.1 1 54 . 6 PRO HA H 4.355 0.02 1 55 . 6 PRO CB C 32.111 0.1 1 56 . 6 PRO HB2 H 2.272 0.02 2 57 . 6 PRO HB3 H 1.850 0.02 2 58 . 6 PRO CG C 27.394 0.1 1 59 . 6 PRO HG2 H 1.981 0.02 2 60 . 6 PRO HG3 H 1.949 0.02 2 61 . 6 PRO CD C 50.893 0.1 1 62 . 6 PRO HD2 H 3.792 0.02 2 63 . 6 PRO HD3 H 3.634 0.02 2 64 . 7 GLU N N 120.737 0.1 1 65 . 7 GLU H H 8.473 0.02 1 66 . 7 GLU CA C 57.015 0.1 1 67 . 7 GLU HA H 4.171 0.02 1 68 . 7 GLU CB C 30.185 0.1 1 69 . 7 GLU HB2 H 1.965 0.02 1 70 . 7 GLU HB3 H 1.965 0.02 1 71 . 7 GLU CG C 36.291 0.1 1 72 . 7 GLU HG2 H 2.287 0.02 2 73 . 7 GLU HG3 H 2.241 0.02 2 74 . 7 GLU C C 177.038 0.1 1 75 . 8 GLN N N 121.498 0.1 1 76 . 8 GLN H H 8.393 0.02 1 77 . 8 GLN CA C 55.957 0.1 1 78 . 8 GLN HA H 4.306 0.02 1 79 . 8 GLN CB C 29.223 0.1 1 80 . 8 GLN HB2 H 1.971 0.02 1 81 . 8 GLN HB3 H 2.076 0.02 1 82 . 8 GLN CG C 33.806 0.1 1 83 . 8 GLN HG2 H 2.332 0.02 1 84 . 8 GLN HG3 H 2.332 0.02 1 85 . 8 GLN NE2 N 112.536 0.1 1 86 . 8 GLN HE21 H 7.586 0.02 2 87 . 8 GLN HE22 H 6.833 0.02 2 88 . 8 GLN C C 176.699 0.1 1 89 . 9 VAL N N 121.270 0.1 1 90 . 9 VAL H H 8.098 0.02 1 91 . 9 VAL CA C 63.096 0.1 1 92 . 9 VAL HA H 3.977 0.02 1 93 . 9 VAL CB C 32.616 0.1 1 94 . 9 VAL HB H 2.048 0.02 1 95 . 9 VAL CG2 C 20.741 0.1 2 96 . 9 VAL HG2 H 0.893 0.02 2 97 . 9 VAL CG1 C 21.077 0.1 2 98 . 9 VAL HG1 H 0.883 0.02 2 99 . 9 VAL C C 176.269 0.1 1 100 . 10 ASP N N 122.869 0.1 1 101 . 10 ASP H H 8.343 0.02 1 102 . 10 ASP CA C 54.899 0.1 1 103 . 10 ASP HA H 4.499 0.02 1 104 . 10 ASP CB C 41.018 0.1 1 105 . 10 ASP HB2 H 2.674 0.02 2 106 . 10 ASP HB3 H 2.604 0.02 2 107 . 10 ASP C C 176.063 0.1 1 108 . 11 LYS N N 121.727 0.1 1 109 . 11 LYS H H 8.128 0.02 1 110 . 11 LYS CA C 57.306 0.1 1 111 . 11 LYS HA H 4.141 0.02 1 112 . 11 LYS CB C 32.684 0.1 1 113 . 11 LYS HB2 H 1.760 0.02 1 114 . 11 LYS HB3 H 1.810 0.02 1 115 . 11 LYS CG C 24.828 0.1 1 116 . 11 LYS HG2 H 1.431 0.02 2 117 . 11 LYS HG3 H 1.369 0.02 2 118 . 11 LYS CD C 29.024 0.1 1 119 . 11 LYS HD2 H 1.625 0.02 1 120 . 11 LYS HD3 H 1.625 0.02 1 121 . 11 LYS CE C 42.119 0.1 1 122 . 11 LYS HE2 H 2.944 0.02 1 123 . 11 LYS HE3 H 2.944 0.02 1 124 . 11 LYS C C 176.784 0.1 1 125 . 12 LEU N N 121.422 0.1 1 126 . 12 LEU H H 8.118 0.02 1 127 . 12 LEU CA C 56.153 0.1 1 128 . 12 LEU HA H 4.215 0.02 1 129 . 12 LEU CB C 41.798 0.1 1 130 . 12 LEU HB2 H 1.715 0.02 1 131 . 12 LEU HB3 H 1.532 0.02 1 132 . 12 LEU CG C 27.044 0.1 1 133 . 12 LEU HG H 1.602 0.02 1 134 . 12 LEU CD1 C 23.371 0.1 2 135 . 12 LEU HD1 H 0.806 0.02 2 136 . 12 LEU CD2 C 24.968 0.1 2 137 . 12 LEU HD2 H 0.890 0.02 2 138 . 12 LEU C C 177.208 0.1 1 139 . 13 ILE N N 121.118 0.1 1 140 . 13 ILE H H 7.905 0.02 1 141 . 13 ILE CA C 62.030 0.1 1 142 . 13 ILE HA H 3.997 0.02 1 143 . 13 ILE CB C 38.218 0.1 1 144 . 13 ILE HB H 1.864 0.02 1 145 . 13 ILE CG1 C 27.746 0.1 1 146 . 13 ILE HG12 H 1.472 0.02 1 147 . 13 ILE HG13 H 1.143 0.02 1 148 . 13 ILE CD1 C 12.757 0.1 1 149 . 13 ILE HD1 H 0.811 0.02 1 150 . 13 ILE CG2 C 17.421 0.1 1 151 . 13 ILE HG2 H 0.842 0.02 1 152 . 13 ILE C C 178.274 0.1 1 153 . 14 GLN N N 123.021 0.1 1 154 . 14 GLN H H 8.244 0.02 1 155 . 14 GLN CA C 56.728 0.1 1 156 . 14 GLN HA H 4.185 0.02 1 157 . 14 GLN CB C 29.032 0.1 1 158 . 14 GLN HB2 H 1.971 0.02 1 159 . 14 GLN HB3 H 2.061 0.02 1 160 . 14 GLN CG C 33.792 0.1 1 161 . 14 GLN HG2 H 2.337 0.02 1 162 . 14 GLN HG3 H 2.337 0.02 1 163 . 14 GLN NE2 N 111.921 0.1 1 164 . 14 GLN HE21 H 7.456 0.02 2 165 . 14 GLN HE22 H 6.808 0.02 2 166 . 14 GLN C C 177.025 0.1 1 167 . 15 GLN N N 120.661 0.1 1 168 . 15 GLN H H 8.245 0.02 1 169 . 15 GLN CA C 56.539 0.1 1 170 . 15 GLN HA H 4.215 0.02 1 171 . 15 GLN CB C 29.223 0.1 1 172 . 15 GLN HB2 H 2.010 0.02 1 173 . 15 GLN HB3 H 2.084 0.02 1 174 . 15 GLN CG C 33.797 0.1 1 175 . 15 GLN HG2 H 2.360 0.02 1 176 . 15 GLN HG3 H 2.360 0.02 1 177 . 15 GLN NE2 N 112.260 0.1 1 178 . 15 GLN HE21 H 7.487 0.02 2 179 . 15 GLN HE22 H 6.801 0.02 2 180 . 15 GLN C C 176.648 0.1 1 181 . 16 ALA N N 110.537 0.1 1 182 . 16 ALA H H 8.234 0.02 1 183 . 16 ALA CA C 53.407 0.1 1 184 . 16 ALA HA H 4.263 0.02 1 185 . 16 ALA CB C 19.021 0.1 1 186 . 16 ALA HB H 1.402 0.02 1 187 . 16 ALA C C 176.328 0.1 1 188 . 17 THR N N 112.897 0.1 1 189 . 17 THR H H 8.101 0.02 1 190 . 17 THR CA C 62.647 0.1 1 191 . 17 THR HA H 4.220 0.02 1 192 . 17 THR CB C 69.613 0.1 1 193 . 17 THR HB H 4.223 0.02 1 194 . 17 THR CG2 C 21.633 0.1 1 195 . 17 THR HG2 H 1.193 0.02 1 196 . 17 THR C C 178.481 0.1 1 197 . 18 SER N N 117.768 0.1 1 198 . 18 SER H H 8.101 0.02 1 199 . 18 SER CA C 59.177 0.1 1 200 . 18 SER HA H 4.329 0.02 1 201 . 18 SER CB C 63.563 0.1 1 202 . 18 SER HB2 H 3.879 0.02 1 203 . 18 SER HB3 H 4.002 0.02 1 204 . 18 SER C C 174.859 0.1 1 205 . 19 ILE N N 123.097 0.1 1 206 . 19 ILE H H 8.209 0.02 1 207 . 19 ILE CA C 63.426 0.1 1 208 . 19 ILE HA H 3.724 0.02 1 209 . 19 ILE CB C 37.583 0.1 1 210 . 19 ILE HB H 1.839 0.02 1 211 . 19 ILE CG1 C 28.413 0.1 1 212 . 19 ILE HG12 H 1.491 0.02 1 213 . 19 ILE HG13 H 1.227 0.02 1 214 . 19 ILE CD1 C 12.690 0.1 1 215 . 19 ILE HD1 H 0.809 0.02 1 216 . 19 ILE CG2 C 18.183 0.1 1 217 . 19 ILE HG2 H 0.841 0.02 1 218 . 19 ILE C C 175.585 0.1 1 219 . 20 GLU N N 120.813 0.1 1 220 . 20 GLU H H 8.212 0.02 1 221 . 20 GLU CA C 59.268 0.1 1 222 . 20 GLU HA H 3.967 0.02 1 223 . 20 GLU CB C 29.336 0.1 1 224 . 20 GLU HB2 H 2.059 0.02 2 225 . 20 GLU HB3 H 1.971 0.02 2 226 . 20 GLU CG C 36.430 0.1 1 227 . 20 GLU HG2 H 2.298 0.02 2 228 . 20 GLU HG3 H 2.252 0.02 2 229 . 20 GLU C C 177.133 0.1 1 230 . 21 ARG N N 118.606 0.1 1 231 . 21 ARG H H 7.740 0.02 1 232 . 21 ARG CA C 58.269 0.1 1 233 . 21 ARG HA H 4.065 0.02 1 234 . 21 ARG CB C 30.038 0.1 1 235 . 21 ARG HB2 H 1.815 0.02 1 236 . 21 ARG HB3 H 1.815 0.02 1 237 . 21 ARG CG C 27.493 0.1 1 238 . 21 ARG HG2 H 1.644 0.02 2 239 . 21 ARG HG3 H 1.544 0.02 2 240 . 21 ARG CD C 43.190 0.1 1 241 . 21 ARG HD2 H 3.132 0.02 1 242 . 21 ARG HD3 H 3.132 0.02 1 243 . 21 ARG C C 178.869 0.1 1 244 . 22 LEU N N 120.661 0.1 1 245 . 22 LEU H H 8.086 0.02 1 246 . 22 LEU CA C 57.412 0.1 1 247 . 22 LEU HA H 4.050 0.02 1 248 . 22 LEU CB C 42.081 0.1 1 249 . 22 LEU HB2 H 1.655 0.02 1 250 . 22 LEU HB3 H 1.191 0.02 1 251 . 22 LEU CG C 26.548 0.1 1 252 . 22 LEU HG H 1.524 0.02 1 253 . 22 LEU CD1 C 22.807 0.1 1 254 . 22 LEU HD1 H 0.515 0.02 1 255 . 22 LEU CD2 C 24.805 0.1 1 256 . 22 LEU HD2 H 0.432 0.02 1 257 . 22 LEU C C 179.019 0.1 1 258 . 23 CYS N N 114.115 0.1 1 259 . 23 CYS H H 8.300 0.02 1 260 . 23 CYS CA C 55.671 0.1 1 261 . 23 CYS HA H 4.810 0.02 1 262 . 23 CYS CB C 39.482 0.1 1 263 . 23 CYS HB2 H 2.950 0.02 1 264 . 23 CYS HB3 H 3.280 0.02 1 265 . 23 CYS C C 179.831 0.1 1 266 . 24 GLN N N 120.661 0.1 1 267 . 24 GLN H H 7.593 0.02 1 268 . 24 GLN CA C 58.594 0.1 1 269 . 24 GLN HA H 4.111 0.02 1 270 . 24 GLN CB C 28.593 0.1 1 271 . 24 GLN HB2 H 2.088 0.02 1 272 . 24 GLN HB3 H 1.895 0.02 1 273 . 24 GLN CG C 33.475 0.1 1 274 . 24 GLN HG2 H 2.226 0.02 1 275 . 24 GLN HG3 H 2.226 0.02 1 276 . 24 GLN NE2 N 111.428 0.1 1 277 . 24 GLN HE21 H 7.461 0.02 2 278 . 24 GLN HE22 H 6.787 0.02 2 279 . 24 GLN C C 176.040 0.1 1 280 . 25 HIS N N 114.571 0.1 1 281 . 25 HIS H H 8.268 0.02 1 282 . 25 HIS CA C 55.617 0.1 1 283 . 25 HIS HA H 4.574 0.02 1 284 . 25 HIS CB C 28.555 0.1 1 285 . 25 HIS HB2 H 2.966 0.02 1 286 . 25 HIS HB3 H 3.190 0.02 1 287 . 25 HIS CD2 C 119.964 0.1 1 288 . 25 HIS HD2 H 7.072 0.02 1 289 . 25 HIS CE1 C 137.119 0.1 1 290 . 25 HIS HE1 H 8.247 0.02 1 291 . 25 HIS C C 176.491 0.1 1 292 . 26 TYR N N 120.357 0.1 1 293 . 26 TYR H H 7.759 0.02 1 294 . 26 TYR CA C 58.497 0.1 1 295 . 26 TYR HA H 4.411 0.02 1 296 . 26 TYR CB C 39.390 0.1 1 297 . 26 TYR HB2 H 2.796 0.02 1 298 . 26 TYR HB3 H 2.862 0.02 1 299 . 26 TYR CD1 C 134.046 0.1 1 300 . 26 TYR HD1 H 7.117 0.02 1 301 . 26 TYR CE1 C 118.158 0.1 1 302 . 26 TYR HE1 H 6.813 0.02 1 303 . 26 TYR CE2 C 118.158 0.1 1 304 . 26 TYR HE2 H 6.813 0.02 1 305 . 26 TYR CD2 C 134.046 0.1 1 306 . 26 TYR HD2 H 7.117 0.02 1 307 . 26 TYR C C 173.693 0.1 1 308 . 27 ILE N N 110.765 0.1 1 309 . 27 ILE H H 8.469 0.02 1 310 . 27 ILE CA C 60.920 0.1 1 311 . 27 ILE HA H 4.200 0.02 1 312 . 27 ILE CB C 37.908 0.1 1 313 . 27 ILE HB H 1.825 0.02 1 314 . 27 ILE CG1 C 27.278 0.1 1 315 . 27 ILE HG12 H 1.451 0.02 1 316 . 27 ILE HG13 H 1.146 0.02 1 317 . 27 ILE CD1 C 12.490 0.1 1 318 . 27 ILE HD1 H 0.816 0.02 1 319 . 27 ILE CG2 C 17.367 0.1 1 320 . 27 ILE HG2 H 0.877 0.02 1 321 . 27 ILE C C 175.099 0.1 1 322 . 28 GLY N N 116.094 0.1 1 323 . 28 GLY H H 8.633 0.02 1 324 . 28 GLY CA C 45.217 0.1 1 325 . 28 GLY HA2 H 4.224 0.02 2 326 . 28 GLY HA3 H 3.734 0.02 2 327 . 28 GLY C C 176.596 0.1 1 328 . 29 TRP N N 123.630 0.1 1 329 . 29 TRP H H 8.231 0.02 1 330 . 29 TRP CA C 57.899 0.1 1 331 . 29 TRP HA H 4.315 0.02 1 332 . 29 TRP CB C 29.092 0.1 1 333 . 29 TRP HB2 H 3.233 0.02 1 334 . 29 TRP HB3 H 3.061 0.02 1 335 . 29 TRP CD1 C 127.186 0.1 1 336 . 29 TRP HD1 H 7.168 0.02 1 337 . 29 TRP NE1 N 130.012 0.1 1 338 . 29 TRP HE1 H 10.109 0.02 1 339 . 29 TRP CZ2 C 114.728 0.1 1 340 . 29 TRP HZ2 H 7.406 0.02 1 341 . 29 TRP CH2 C 124.477 0.1 1 342 . 29 TRP HH2 H 7.093 0.02 1 343 . 29 TRP CZ3 C 121.950 0.1 1 344 . 29 TRP HZ3 H 6.986 0.02 1 345 . 29 TRP CE3 C 120.686 0.1 1 346 . 29 TRP HE3 H 7.440 0.02 1 347 . 29 TRP C C 173.153 0.1 1 348 . 30 CYS N N 123.228 0.1 1 349 . 30 CYS H H 6.340 0.02 1 350 . 30 CYS CB C 40.924 0.1 1 351 . 30 CYS HB2 H 2.644 0.02 2 352 . 30 CYS HB3 H 1.511 0.02 2 353 . 30 CYS C C 173.995 0.1 1 354 . 31 PRO CA C 63.332 0.1 1 355 . 31 PRO HA H 3.785 0.02 1 356 . 31 PRO CB C 31.338 0.1 1 357 . 31 PRO HB2 H 1.809 0.02 2 358 . 31 PRO HB3 H 1.074 0.02 2 359 . 31 PRO CG C 26.015 0.1 1 360 . 31 PRO HG2 H 1.337 0.02 2 361 . 31 PRO HG3 H 0.668 0.02 2 362 . 31 PRO CD C 50.420 0.1 1 363 . 31 PRO HD2 H 2.377 0.02 2 364 . 31 PRO HD3 H 2.061 0.02 2 365 . 32 PHE N N 116.474 0.1 1 366 . 32 PHE H H 6.553 0.02 1 367 . 32 PHE CA C 57.203 0.1 1 368 . 32 PHE HA H 4.474 0.02 1 369 . 32 PHE CB C 39.434 0.1 1 370 . 32 PHE HB2 H 2.346 0.02 1 371 . 32 PHE HB3 H 3.251 0.02 1 372 . 32 PHE CD1 C 131.699 0.1 1 373 . 32 PHE HD1 H 6.910 0.02 1 374 . 32 PHE CE1 C 131.699 0.1 1 375 . 32 PHE HE1 H 7.263 0.02 1 376 . 32 PHE CZ C 129.894 0.1 1 377 . 32 PHE HZ H 7.228 0.02 1 378 . 32 PHE CE2 C 131.699 0.1 1 379 . 32 PHE HE2 H 7.263 0.02 1 380 . 32 PHE CD2 C 131.699 0.1 1 381 . 32 PHE HD2 H 6.910 0.02 1 382 . 32 PHE C C 175.484 0.1 1 383 . 33 TRP N N 124.467 0.1 1 384 . 33 TRP H H 6.957 0.02 1 385 . 33 TRP CA C 57.921 0.1 1 386 . 33 TRP HA H 4.493 0.02 1 387 . 33 TRP CB C 29.825 0.1 1 388 . 33 TRP HB2 H 3.069 0.02 1 389 . 33 TRP HB3 H 3.153 0.02 1 390 . 33 TRP CD1 C 125.200 0.1 1 391 . 33 TRP HD1 H 6.955 0.02 1 392 . 33 TRP NE1 N 128.751 0.1 1 393 . 33 TRP HE1 H 10.077 0.02 1 394 . 33 TRP CZ2 C 114.728 0.1 1 395 . 33 TRP HZ2 H 7.385 0.02 1 396 . 33 TRP CH2 C 124.658 0.1 1 397 . 33 TRP HH2 H 7.134 0.02 1 398 . 33 TRP CZ3 C 121.589 0.1 1 399 . 33 TRP HZ3 H 7.039 0.02 1 400 . 33 TRP CE3 C 121.408 0.1 1 401 . 33 TRP HE3 H 7.183 0.02 1 402 . 33 TRP C C 174.302 0.1 1 stop_ save_