data_16284 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the oxidized yeast TOR1 FATC domain bound to DPC micelles at 318K ; _BMRB_accession_number 16284 _BMRB_flat_file_name bmr16284.str _Entry_type original _Submission_date 2009-05-07 _Accession_date 2009-05-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of the oxidized yeast TOR1 FATC domain bound to DPC micelles at 318K' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dames Sonja A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 "13C chemical shifts" 123 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-12-02 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16295 'reduced yeast TOR1 FATC domain bound to DPC micelles, 298K' 6228 'oxidized yeast TOR1 FATC domain in solution, 298K' stop_ _Original_release_date 2010-12-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for the association of the redox-sensitive target of rapamycin FATC domain with membrane-mimetic micelles.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20042596 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dames Sonja A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7766 _Page_last 7775 _Year 2010 _Details . loop_ _Keyword dodecylphospholine FATC 'lipid-binding motif' micelle redox-state 'target of rapamycin' TOR1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name y1fatc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label y1fatc $y1fatc stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_y1fatc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common y1fatc _Molecular_mass 3960.4 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'regulation of cellular growth' 'ser/thr kinase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; NELDVPEQVDKLIQQATSIE RLCQHYIGWCPFW ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLU 3 LEU 4 ASP 5 VAL 6 PRO 7 GLU 8 GLN 9 VAL 10 ASP 11 LYS 12 LEU 13 ILE 14 GLN 15 GLN 16 ALA 17 THR 18 SER 19 ILE 20 GLU 21 ARG 22 LEU 23 CYS 24 GLN 25 HIS 26 TYR 27 ILE 28 GLY 29 TRP 30 CYS 31 PRO 32 PHE 33 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 16295 y1fatc 100.00 33 100.00 100.00 2.93e-15 PDB 1W1N "The Solution Structure Of The Fatc Domain Of The Protein Kinase Tor1 From Yeast" 100.00 33 100.00 100.00 2.93e-15 PDB 2KIO "Nmr Structure Of The Oxidized Yeast Tor1 Fatc Domain Bound To Dpc Micelles At 318k" 100.00 33 100.00 100.00 2.93e-15 PDB 2KIT "The Solution Struture Of The Reduced Yeast Tor1 Fatc Domain Bound To Dpc Micelles At 298k" 100.00 33 100.00 100.00 2.93e-15 DBJ GAA24414 "K7_Tor1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 2470 100.00 100.00 2.03e-15 EMBL CAA52849 "TOR1 [Saccharomyces cerevisiae]" 100.00 2470 100.00 100.00 1.85e-15 EMBL CAA89594 "TOR1 [Saccharomyces cerevisiae]" 100.00 2470 100.00 100.00 2.03e-15 EMBL CAY80780 "Tor1p [Saccharomyces cerevisiae EC1118]" 100.00 2470 100.00 100.00 2.07e-15 GB AAB39292 "ORF YJR066w [Saccharomyces cerevisiae]" 100.00 2470 100.00 100.00 2.03e-15 GB AAB66881 "mutant drr1-1 protein [Saccharomyces cerevisiae]" 100.00 2470 100.00 100.00 2.03e-15 GB AHY79052 "Tor1p [Saccharomyces cerevisiae YJM993]" 100.00 2470 100.00 100.00 2.03e-15 GB AJP39753 "Tor1p [Saccharomyces cerevisiae YJM1078]" 100.00 2470 100.00 100.00 1.97e-15 GB AJR54018 "Tor1p [Saccharomyces cerevisiae YJM681]" 100.00 2470 100.00 100.00 1.86e-15 PRF 2010264A "TOR1(DRR1) gene" 100.00 2470 100.00 100.00 2.03e-15 REF NP_012600 "phosphatidylinositol kinase-related protein kinase TOR1 [Saccharomyces cerevisiae S288c]" 100.00 2470 100.00 100.00 2.03e-15 SP P35169 "RecName: Full=Serine/threonine-protein kinase TOR1; AltName: Full=Dominant rapamycin resistance protein 1; AltName: Full=Phosph" 100.00 2470 100.00 100.00 2.03e-15 TPG DAA08853 "TPA: phosphatidylinositol kinase-related protein kinase TOR1 [Saccharomyces cerevisiae S288c]" 100.00 2470 100.00 100.00 2.03e-15 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 $y1fatc '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 _Variant _Vector_name _Details $y1fatc 'recombinant technology' . Escherichia coli BL21 'Rosetta (DE3)' pGEV2 ; pGEV2 ref.: JR Huth et al., Protein Sci. 6:2359-2364, 1997 ; 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 $y1fatc 0.40-0.46 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' Tris 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'dodecylphophocholine (DPC)' 190-220 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $y1fatc 0.40 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' Tris 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'dodecylphophocholine (DPC)' 190-220 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.16.0 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details 'for Mac OSX' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2_01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Mac OSX' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'Mac OSX' save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details 'Mac OSX' save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure analysis' stop_ _Details 'Mac OSX' save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TENSOR2 _Saveframe_category software _Name Tensor2 _Version 2 loop_ _Vendor _Address _Electronic_address 'P. Dosset, D. Marion, M. Blackledge' 'Institut de Biologie Structurale J.P. EBEL CEA-CNRS, Grenoble, France' http://www.ibs.fr/ext/labos/LRMN/softs/tensor/TENSORV2_DOC/theory.html stop_ loop_ _Task 'analysis of 15N relaxation data' stop_ _Details 'Mac OSX' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_drx600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_drx800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _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_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_13C'-{13Cg}_SED_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '13C'-{13Cg} SED 1H-15N HSQC' _Sample_label $sample_1 save_ save_15N-{13Cg}_SED_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-{13Cg} SED 1H-15N HSQC' _Sample_label $sample_1 save_ save_{15N}_SED_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '{15N} SED 1H-13C HSQC' _Sample_label $sample_1 save_ save_{13C'}_SED_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '{13C'} SED 1H-13C HSQC' _Sample_label $sample_1 save_ save_15N_T1_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T1' _Sample_label $sample_1 save_ save_15N_T2_16 _Saveframe_category NMR_applied_experiment _Experiment_name '15N T2' _Sample_label $sample_1 save_ save_{1H}-15N-NOE_17 _Saveframe_category NMR_applied_experiment _Experiment_name {1H}-15N-NOE _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50 mM Tris, 100 mM NaCl, 190-220 mM dodecylphophocholine (DPC)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . pH pressure 1 . atm temperature 318 . 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 water C 13 protons ppm 4.582 internal indirect . . . 0.251449530 water H 1 protons ppm 4.582 internal direct . . . 1 water N 15 protons ppm 4.582 internal 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_assignments_y1fatc_dpc318 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNHB' '13C'-{13Cg} SED 1H-15N HSQC' '15N-{13Cg} SED 1H-15N HSQC' '{15N} SED 1H-13C HSQC' '{13C'} SED 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 1 ASN HA H 4.218 0.02 1 2 1 1 ASN HB2 H 2.925 0.02 2 3 1 1 ASN HB3 H 2.863 0.02 2 4 1 1 ASN HD21 H 7.708 0.02 2 5 1 1 ASN HD22 H 6.908 0.02 2 6 1 1 ASN CA C 53.215 0.1 1 7 1 1 ASN CB C 38.858 0.1 1 8 1 1 ASN ND2 N 112.651 0.1 1 9 2 2 GLU HA H 4.307 0.02 1 10 2 2 GLU HB2 H 2.065 0.02 2 11 2 2 GLU HB3 H 1.922 0.02 2 12 2 2 GLU HG2 H 2.261 0.02 2 13 2 2 GLU CA C 57.017 0.1 1 14 2 2 GLU CB C 30.250 0.1 1 15 2 2 GLU CG C 36.259 0.1 1 16 3 3 LEU H H 8.219 0.02 1 17 3 3 LEU HA H 4.319 0.02 1 18 3 3 LEU HB2 H 1.611 0.02 2 19 3 3 LEU HB3 H 1.567 0.02 2 20 3 3 LEU HD1 H 0.851 0.02 2 21 3 3 LEU HD2 H 0.882 0.02 2 22 3 3 LEU HG H 1.593 0.02 1 23 3 3 LEU CA C 55.045 0.1 1 24 3 3 LEU CB C 42.732 0.1 1 25 3 3 LEU CD1 C 23.995 0.1 2 26 3 3 LEU CD2 C 25.202 0.1 2 27 3 3 LEU CG C 27.149 0.1 1 28 3 3 LEU N N 121.828 0.1 1 29 4 4 ASP H H 8.204 0.02 1 30 4 4 ASP HA H 4.654 0.02 1 31 4 4 ASP HB2 H 2.556 0.02 1 32 4 4 ASP HB3 H 2.732 0.02 1 33 4 4 ASP CA C 53.893 0.1 1 34 4 4 ASP CB C 41.340 0.1 1 35 4 4 ASP N N 122.456 0.1 1 36 5 5 VAL H H 8.174 0.02 1 37 5 5 VAL HA H 4.187 0.02 1 38 5 5 VAL HB H 2.107 0.02 1 39 5 5 VAL HG1 H 0.954 0.02 2 40 5 5 VAL HG2 H 0.929 0.02 2 41 5 5 VAL CA C 61.900 0.1 1 42 5 5 VAL CB C 31.966 0.1 1 43 5 5 VAL CG1 C 21.400 0.1 2 44 5 5 VAL CG2 C 21.600 0.1 2 45 5 5 VAL N N 120.681 0.1 1 46 6 6 PRO HA H 4.357 0.02 1 47 6 6 PRO HB2 H 2.412 0.02 2 48 6 6 PRO HB3 H 1.905 0.02 2 49 6 6 PRO HD2 H 3.873 0.02 2 50 6 6 PRO HD3 H 3.633 0.02 2 51 6 6 PRO HG2 H 2.046 0.02 2 52 6 6 PRO HG3 H 1.990 0.02 2 53 6 6 PRO CA C 64.196 0.1 1 54 6 6 PRO CB C 31.955 0.1 1 55 6 6 PRO CD C 50.564 0.1 1 56 6 6 PRO CG C 27.965 0.1 1 57 7 7 GLU H H 8.452 0.02 1 58 7 7 GLU HA H 4.139 0.02 1 59 7 7 GLU HB2 H 2.051 0.02 2 60 7 7 GLU HG2 H 2.327 0.02 2 61 7 7 GLU HG3 H 2.239 0.02 2 62 7 7 GLU CA C 58.575 0.1 1 63 7 7 GLU CB C 29.976 0.1 1 64 7 7 GLU CG C 36.388 0.1 1 65 7 7 GLU N N 121.191 0.1 1 66 8 8 GLN H H 8.519 0.02 1 67 8 8 GLN HA H 4.175 0.02 1 68 8 8 GLN HB2 H 2.101 0.02 2 69 8 8 GLN HB3 H 2.043 0.02 2 70 8 8 GLN HE21 H 7.500 0.02 2 71 8 8 GLN HE22 H 6.810 0.02 2 72 8 8 GLN HG2 H 2.487 0.02 2 73 8 8 GLN HG3 H 2.422 0.02 2 74 8 8 GLN CA C 57.816 0.1 1 75 8 8 GLN CB C 28.805 0.1 1 76 8 8 GLN CG C 34.033 0.1 1 77 8 8 GLN N N 118.505 0.1 1 78 8 8 GLN NE2 N 111.587 0.1 1 79 9 9 VAL H H 7.956 0.02 1 80 9 9 VAL HA H 3.752 0.02 1 81 9 9 VAL HB H 2.146 0.02 1 82 9 9 VAL HG1 H 0.920 0.02 2 83 9 9 VAL HG2 H 0.961 0.02 2 84 9 9 VAL CA C 65.207 0.1 1 85 9 9 VAL CB C 31.851 0.1 1 86 9 9 VAL CG1 C 21.600 0.1 2 87 9 9 VAL CG2 C 22.443 0.1 2 88 9 9 VAL N N 118.861 0.1 1 89 10 10 ASP H H 8.068 0.02 1 90 10 10 ASP HA H 4.371 0.02 1 91 10 10 ASP HB2 H 2.676 0.02 2 92 10 10 ASP CA C 56.822 0.1 1 93 10 10 ASP CB C 41.226 0.1 1 94 10 10 ASP N N 120.849 0.1 1 95 11 11 LYS H H 7.864 0.02 1 96 11 11 LYS HA H 4.040 0.02 1 97 11 11 LYS HB2 H 1.851 0.02 2 98 11 11 LYS HD2 H 1.662 0.02 2 99 11 11 LYS HE2 H 2.960 0.02 2 100 11 11 LYS HG2 H 1.552 0.02 2 101 11 11 LYS HG3 H 1.437 0.02 2 102 11 11 LYS CA C 58.505 0.1 1 103 11 11 LYS CB C 32.500 0.1 1 104 11 11 LYS CD C 29.047 0.1 1 105 11 11 LYS CE C 42.220 0.1 1 106 11 11 LYS CG C 25.181 0.1 1 107 11 11 LYS N N 118.293 0.1 1 108 12 12 LEU H H 7.762 0.02 1 109 12 12 LEU HA H 4.146 0.02 1 110 12 12 LEU HB2 H 1.634 0.02 1 111 12 12 LEU HB3 H 1.835 0.02 1 112 12 12 LEU HD1 H 0.862 0.02 2 113 12 12 LEU HD2 H 0.903 0.02 2 114 12 12 LEU HG H 1.734 0.02 1 115 12 12 LEU CA C 57.449 0.1 1 116 12 12 LEU CB C 42.122 0.1 1 117 12 12 LEU CD1 C 24.072 0.1 2 118 12 12 LEU CD2 C 25.112 0.1 2 119 12 12 LEU CG C 27.066 0.1 1 120 12 12 LEU N N 120.247 0.1 1 121 13 13 ILE H H 8.004 0.02 1 122 13 13 ILE HA H 3.781 0.02 1 123 13 13 ILE HB H 1.995 0.02 1 124 13 13 ILE HD1 H 0.828 0.02 1 125 13 13 ILE HG12 H 1.654 0.02 2 126 13 13 ILE HG13 H 1.149 0.02 2 127 13 13 ILE HG2 H 0.884 0.02 1 128 13 13 ILE CA C 63.988 0.1 1 129 13 13 ILE CB C 37.884 0.1 1 130 13 13 ILE CD1 C 13.320 0.1 1 131 13 13 ILE CG1 C 28.684 0.1 1 132 13 13 ILE CG2 C 17.694 0.1 1 133 13 13 ILE N N 118.217 0.1 1 134 14 14 GLN H H 8.023 0.02 1 135 14 14 GLN HA H 4.125 0.02 1 136 14 14 GLN HB2 H 2.171 0.02 1 137 14 14 GLN HB3 H 2.090 0.02 1 138 14 14 GLN HE21 H 7.488 0.02 2 139 14 14 GLN HE22 H 6.743 0.02 2 140 14 14 GLN HG2 H 2.489 0.02 2 141 14 14 GLN HG3 H 2.428 0.02 2 142 14 14 GLN CA C 57.782 0.1 1 143 14 14 GLN CB C 28.805 0.1 1 144 14 14 GLN CG C 34.000 0.1 1 145 14 14 GLN N N 119.218 0.1 1 146 14 14 GLN NE2 N 112.366 0.1 1 147 15 15 GLN H H 7.890 0.02 1 148 15 15 GLN HA H 4.320 0.02 1 149 15 15 GLN HB2 H 2.211 0.02 1 150 15 15 GLN HB3 H 2.088 0.02 1 151 15 15 GLN HE21 H 7.321 0.02 2 152 15 15 GLN HE22 H 6.723 0.02 2 153 15 15 GLN HG2 H 2.422 0.02 2 154 15 15 GLN CA C 56.357 0.1 1 155 15 15 GLN CB C 29.113 0.1 1 156 15 15 GLN CG C 34.050 0.1 1 157 15 15 GLN N N 117.615 0.1 1 158 15 15 GLN NE2 N 110.848 0.1 1 159 16 16 ALA H H 8.008 0.02 1 160 16 16 ALA HA H 4.256 0.02 1 161 16 16 ALA HB H 1.460 0.02 1 162 16 16 ALA CA C 53.554 0.1 1 163 16 16 ALA CB C 18.916 0.1 1 164 16 16 ALA N N 123.069 0.1 1 165 17 17 THR H H 7.992 0.02 1 166 17 17 THR HA H 4.180 0.02 1 167 17 17 THR HB H 4.299 0.02 1 168 17 17 THR HG2 H 1.266 0.02 1 169 17 17 THR CA C 63.698 0.1 1 170 17 17 THR CB C 69.271 0.1 1 171 17 17 THR CG2 C 21.900 0.1 1 172 17 17 THR N N 111.819 0.1 1 173 18 18 SER H H 8.060 0.02 1 174 18 18 SER HA H 4.471 0.02 1 175 18 18 SER HB2 H 3.907 0.02 1 176 18 18 SER HB3 H 4.064 0.02 1 177 18 18 SER CA C 59.368 0.1 1 178 18 18 SER CB C 63.694 0.1 1 179 18 18 SER N N 116.820 0.1 1 180 19 19 ILE H H 8.348 0.02 1 181 19 19 ILE HA H 3.797 0.02 1 182 19 19 ILE HB H 2.051 0.02 1 183 19 19 ILE HD1 H 0.899 0.02 1 184 19 19 ILE HG12 H 1.697 0.02 2 185 19 19 ILE HG13 H 1.300 0.02 2 186 19 19 ILE HG2 H 0.992 0.02 1 187 19 19 ILE CA C 63.988 0.1 1 188 19 19 ILE CB C 37.153 0.1 1 189 19 19 ILE CD1 C 12.832 0.1 1 190 19 19 ILE CG1 C 28.955 0.1 1 191 19 19 ILE CG2 C 18.232 0.1 1 192 19 19 ILE N N 122.956 0.1 1 193 20 20 GLU H H 8.144 0.02 1 194 20 20 GLU HA H 3.136 0.02 1 195 20 20 GLU HB2 H 1.203 0.02 2 196 20 20 GLU HG2 H 1.834 0.02 2 197 20 20 GLU HG3 H 1.691 0.02 2 198 20 20 GLU CA C 59.744 0.1 1 199 20 20 GLU CB C 31.590 0.1 1 200 20 20 GLU CG C 35.359 0.1 1 201 20 20 GLU N N 122.206 0.1 1 202 21 21 ARG H H 7.712 0.02 1 203 21 21 ARG HA H 3.989 0.02 1 204 21 21 ARG HB2 H 1.869 0.02 2 205 21 21 ARG HD2 H 3.192 0.02 2 206 21 21 ARG HG2 H 1.698 0.02 2 207 21 21 ARG HG3 H 1.601 0.02 2 208 21 21 ARG CA C 58.925 0.1 1 209 21 21 ARG CB C 29.979 0.1 1 210 21 21 ARG CD C 43.349 0.1 1 211 21 21 ARG CG C 27.570 0.1 1 212 21 21 ARG N N 118.031 0.1 1 213 22 22 LEU H H 7.955 0.02 1 214 22 22 LEU HA H 4.233 0.02 1 215 22 22 LEU HB2 H 1.641 0.02 1 216 22 22 LEU HB3 H 2.014 0.02 1 217 22 22 LEU HD1 H 0.990 0.02 2 218 22 22 LEU HD2 H 0.937 0.02 2 219 22 22 LEU HG H 1.900 0.02 1 220 22 22 LEU CA C 58.297 0.1 1 221 22 22 LEU CB C 42.470 0.1 1 222 22 22 LEU CD1 C 24.232 0.1 2 223 22 22 LEU CD2 C 25.813 0.1 2 224 22 22 LEU CG C 26.975 0.1 1 225 22 22 LEU N N 120.166 0.1 1 226 23 23 CYS H H 8.634 0.02 1 227 23 23 CYS HA H 4.150 0.02 1 228 23 23 CYS HB2 H 3.291 0.02 2 229 23 23 CYS HB3 H 3.221 0.02 2 230 23 23 CYS CA C 60.813 0.1 1 231 23 23 CYS CB C 41.569 0.1 1 232 23 23 CYS N N 117.824 0.1 1 233 24 24 GLN H H 8.448 0.02 1 234 24 24 GLN HA H 3.924 0.02 1 235 24 24 GLN HB2 H 2.109 0.02 2 236 24 24 GLN HB3 H 2.050 0.02 2 237 24 24 GLN HE21 H 7.374 0.02 2 238 24 24 GLN HE22 H 6.656 0.02 2 239 24 24 GLN HG2 H 2.510 0.02 2 240 24 24 GLN HG3 H 2.418 0.02 2 241 24 24 GLN CA C 59.043 0.1 1 242 24 24 GLN CB C 28.204 0.1 1 243 24 24 GLN CG C 33.435 0.1 1 244 24 24 GLN N N 121.235 0.1 1 245 24 24 GLN NE2 N 110.640 0.1 1 246 25 25 HIS H H 7.911 0.02 1 247 25 25 HIS HA H 4.284 0.02 1 248 25 25 HIS HB2 H 2.802 0.02 1 249 25 25 HIS HB3 H 3.027 0.02 1 250 25 25 HIS CA C 58.623 0.1 1 251 25 25 HIS CB C 30.843 0.1 1 252 25 25 HIS N N 115.584 0.1 1 253 26 26 TYR H H 8.030 0.02 1 254 26 26 TYR HA H 4.449 0.02 1 255 26 26 TYR HB2 H 3.067 0.02 1 256 26 26 TYR HB3 H 2.859 0.02 1 257 26 26 TYR HD1 H 7.296 0.02 3 258 26 26 TYR HD2 H 7.296 0.02 3 259 26 26 TYR HE1 H 6.833 0.02 3 260 26 26 TYR HE2 H 6.833 0.02 3 261 26 26 TYR CA C 60.020 0.1 1 262 26 26 TYR CB C 39.612 0.1 1 263 26 26 TYR CD1 C 133.172 0.1 3 264 26 26 TYR CD2 C 133.172 0.1 3 265 26 26 TYR CE1 C 118.204 0.1 3 266 26 26 TYR CE2 C 118.204 0.1 3 267 26 26 TYR N N 114.240 0.1 1 268 27 27 ILE H H 7.866 0.02 1 269 27 27 ILE HA H 4.326 0.02 1 270 27 27 ILE HB H 2.410 0.02 1 271 27 27 ILE HD1 H 0.941 0.02 1 272 27 27 ILE HG12 H 1.639 0.02 2 273 27 27 ILE HG13 H 1.289 0.02 2 274 27 27 ILE HG2 H 1.090 0.02 1 275 27 27 ILE CA C 62.316 0.1 1 276 27 27 ILE CB C 38.441 0.1 1 277 27 27 ILE CD1 C 12.591 0.1 1 278 27 27 ILE CG1 C 27.940 0.1 1 279 27 27 ILE CG2 C 18.113 0.1 1 280 27 27 ILE N N 116.156 0.1 1 281 28 28 GLY H H 8.317 0.02 1 282 28 28 GLY HA2 H 4.244 0.02 2 283 28 28 GLY HA3 H 3.768 0.02 2 284 28 28 GLY CA C 45.732 0.1 1 285 28 28 GLY N N 107.149 0.1 1 286 29 29 TRP H H 7.166 0.02 1 287 29 29 TRP HA H 4.654 0.02 1 288 29 29 TRP HB2 H 3.239 0.02 2 289 29 29 TRP HB3 H 3.085 0.02 2 290 29 29 TRP HD1 H 7.279 0.02 1 291 29 29 TRP HE1 H 10.534 0.02 1 292 29 29 TRP HE3 H 7.495 0.02 1 293 29 29 TRP HH2 H 7.038 0.02 1 294 29 29 TRP HZ2 H 7.436 0.02 1 295 29 29 TRP HZ3 H 6.900 0.02 1 296 29 29 TRP CA C 57.861 0.1 1 297 29 29 TRP CB C 29.596 0.1 1 298 29 29 TRP CD1 C 126.839 0.1 1 299 29 29 TRP CE3 C 120.992 0.1 1 300 29 29 TRP CH2 C 123.916 0.1 1 301 29 29 TRP CZ2 C 114.415 0.1 1 302 29 29 TRP CZ3 C 120.992 0.1 1 303 29 29 TRP N N 121.864 0.1 1 304 29 29 TRP NE1 N 130.837 0.1 1 305 30 30 CYS H H 8.044 0.02 1 306 30 30 CYS HA H 4.831 0.02 1 307 30 30 CYS HB2 H 3.161 0.02 1 308 30 30 CYS HB3 H 3.011 0.02 1 309 30 30 CYS CA C 52.307 0.1 1 310 30 30 CYS CB C 44.287 0.1 1 311 30 30 CYS N N 119.218 0.1 1 312 31 31 PRO HA H 4.218 0.02 1 313 31 31 PRO HB2 H 1.635 0.02 2 314 31 31 PRO HB3 H 1.513 0.02 2 315 31 31 PRO HD2 H 2.841 0.02 2 316 31 31 PRO HD3 H 2.604 0.02 2 317 31 31 PRO HG2 H 1.034 0.02 2 318 31 31 PRO HG3 H 0.752 0.02 2 319 31 31 PRO CA C 63.680 0.1 1 320 31 31 PRO CB C 31.226 0.1 1 321 31 31 PRO CD C 49.818 0.1 1 322 31 31 PRO CG C 26.244 0.1 1 323 32 32 PHE H H 6.394 0.02 1 324 32 32 PHE HA H 4.205 0.02 1 325 32 32 PHE HB2 H 2.676 0.02 2 326 32 32 PHE HD1 H 6.900 0.02 3 327 32 32 PHE HD2 H 6.900 0.02 3 328 32 32 PHE HE1 H 7.141 0.02 3 329 32 32 PHE HE2 H 7.140 0.02 3 330 32 32 PHE HZ H 7.061 0.02 1 331 32 32 PHE CA C 57.337 0.1 1 332 32 32 PHE CB C 38.535 0.1 1 333 32 32 PHE CD1 C 131.224 0.1 3 334 32 32 PHE CD2 C 131.224 0.1 3 335 32 32 PHE CE1 C 130.980 0.1 3 336 32 32 PHE CE2 C 130.980 0.1 3 337 32 32 PHE CZ C 129.275 0.1 1 338 32 32 PHE N N 115.357 0.1 1 339 33 33 TRP H H 7.152 0.02 1 340 33 33 TRP HA H 4.432 0.02 1 341 33 33 TRP HB2 H 3.319 0.02 1 342 33 33 TRP HB3 H 2.990 0.02 1 343 33 33 TRP HD1 H 7.260 0.02 1 344 33 33 TRP HE1 H 10.423 0.02 1 345 33 33 TRP HE3 H 7.554 0.02 1 346 33 33 TRP HH2 H 6.986 0.02 1 347 33 33 TRP HZ2 H 7.371 0.02 1 348 33 33 TRP HZ3 H 7.088 0.02 1 349 33 33 TRP CA C 59.978 0.1 1 350 33 33 TRP CB C 30.927 0.1 1 351 33 33 TRP CD1 C 127.326 0.1 1 352 33 33 TRP CE3 C 120.749 0.1 1 353 33 33 TRP CH2 C 123.185 0.1 1 354 33 33 TRP CZ2 C 114.902 0.1 1 355 33 33 TRP CZ3 C 120.505 0.1 1 356 33 33 TRP N N 123.725 0.1 1 357 33 33 TRP NE1 N 130.589 0.1 1 stop_ save_