data_19311 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shifts and structural restraints for Saccharomyces cerevisiae Est3 protein ; _BMRB_accession_number 19311 _BMRB_flat_file_name bmr19311.str _Entry_type original _Submission_date 2013-06-21 _Accession_date 2013-06-21 _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 Rao Timsi . . 2 Armstrong Geoffrey S. . 3 Wuttke Deborah S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 218 "13C chemical shifts" 568 "15N chemical shifts" 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2013-12-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Est3 reveals a bimodal surface with differential roles in telomere replication.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24344315 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rao Timsi . . 2 Lubin Johnathan W. . 3 Armstrong Geoffrey S. . 4 Tucey Timothy M. . 5 Lundblad Victoria . . 6 Wuttke Deborah S. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 111 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 214 _Page_last 218 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Saccharomyces cerevisiae Est3 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Est3 protein' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 19297.996 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 170 _Mol_residue_sequence ; STDSVFLQPWIKALIEDNSE HDQYHPSGHVIPSLTKQDLA LPHMSPTILTNPCHFAKITK FYNVCDYKVYASIRDSSHQI LVEFSQECVSNFERTHNCRI TSETTNCLMIIGDADLVYVT NSRAMSHFKISLSNISSKEI VPVLNVNQATIFDIDQVGSL STFPFVYKYL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 12 SER 2 13 THR 3 14 ASP 4 15 SER 5 16 VAL 6 17 PHE 7 18 LEU 8 19 GLN 9 20 PRO 10 21 TRP 11 22 ILE 12 23 LYS 13 24 ALA 14 25 LEU 15 26 ILE 16 27 GLU 17 28 ASP 18 29 ASN 19 30 SER 20 31 GLU 21 32 HIS 22 33 ASP 23 34 GLN 24 35 TYR 25 36 HIS 26 37 PRO 27 38 SER 28 39 GLY 29 40 HIS 30 41 VAL 31 42 ILE 32 43 PRO 33 44 SER 34 45 LEU 35 46 THR 36 47 LYS 37 48 GLN 38 49 ASP 39 50 LEU 40 51 ALA 41 52 LEU 42 53 PRO 43 54 HIS 44 55 MET 45 56 SER 46 57 PRO 47 58 THR 48 59 ILE 49 60 LEU 50 61 THR 51 62 ASN 52 63 PRO 53 64 CYS 54 65 HIS 55 66 PHE 56 67 ALA 57 68 LYS 58 69 ILE 59 70 THR 60 71 LYS 61 72 PHE 62 73 TYR 63 74 ASN 64 75 VAL 65 76 CYS 66 77 ASP 67 78 TYR 68 79 LYS 69 80 VAL 70 81 TYR 71 82 ALA 72 83 SER 73 84 ILE 74 85 ARG 75 86 ASP 76 87 SER 77 88 SER 78 89 HIS 79 90 GLN 80 91 ILE 81 92 LEU 82 93 VAL 83 94 GLU 84 95 PHE 85 96 SER 86 97 GLN 87 98 GLU 88 99 CYS 89 100 VAL 90 101 SER 91 102 ASN 92 103 PHE 93 104 GLU 94 105 ARG 95 106 THR 96 107 HIS 97 108 ASN 98 109 CYS 99 110 ARG 100 111 ILE 101 112 THR 102 113 SER 103 114 GLU 104 115 THR 105 116 THR 106 117 ASN 107 118 CYS 108 119 LEU 109 120 MET 110 121 ILE 111 122 ILE 112 123 GLY 113 124 ASP 114 125 ALA 115 126 ASP 116 127 LEU 117 128 VAL 118 129 TYR 119 130 VAL 120 131 THR 121 132 ASN 122 133 SER 123 134 ARG 124 135 ALA 125 136 MET 126 137 SER 127 138 HIS 128 139 PHE 129 140 LYS 130 141 ILE 131 142 SER 132 143 LEU 133 144 SER 134 145 ASN 135 146 ILE 136 147 SER 137 148 SER 138 149 LYS 139 150 GLU 140 151 ILE 141 152 VAL 142 153 PRO 143 154 VAL 144 155 LEU 145 156 ASN 146 157 VAL 147 158 ASN 148 159 GLN 149 160 ALA 150 161 THR 151 162 ILE 152 163 PHE 153 164 ASP 154 165 ILE 155 166 ASP 156 167 GLN 157 168 VAL 158 169 GLY 159 170 SER 160 171 LEU 161 172 SER 162 173 THR 163 174 PHE 164 175 PRO 165 176 PHE 166 177 VAL 167 178 TYR 168 179 LYS 169 180 TYR 170 181 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M9V "Structure Of Saccharomyces Cerevisiae Est3 Protein" 100.00 170 100.00 100.00 2.40e-121 DBJ GAA24105 "K7_Est3p [Saccharomyces cerevisiae Kyokai no. 7]" 99.41 181 99.41 99.41 1.10e-119 GB AHY75987 "Est3p [Saccharomyces cerevisiae YJM993]" 99.41 181 97.04 98.22 4.59e-117 GB AJR36748 "Est3p [Saccharomyces cerevisiae YJM189]" 99.41 181 97.63 98.82 9.31e-118 GB AJR36943 "Est3p [Saccharomyces cerevisiae YJM193]" 99.41 181 97.04 98.22 5.53e-117 GB AJR37282 "Est3p [Saccharomyces cerevisiae YJM244]" 99.41 181 97.04 98.22 4.59e-117 GB AJR37668 "Est3p [Saccharomyces cerevisiae YJM270]" 99.41 181 97.63 98.82 9.31e-118 REF NP_012256 "telomerase subunit EST3 [Saccharomyces cerevisiae S288c]" 99.41 181 99.41 99.41 1.10e-119 SP Q03096 "RecName: Full=Telomere replication protein EST3; AltName: Full=Ever shorter telomeres protein 3" 99.41 181 99.41 99.41 1.10e-119 TPG DAA08536 "TPA: telomerase subunit EST3 [Saccharomyces cerevisiae S288c]" 99.41 181 99.41 99.41 1.10e-119 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 'recombinant technology' . Escherichia coli BL21(DE3) pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Protein was 2H,15N,13C labeled. Sample concentration was 280 uM.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 280 uM '[U-13C; U-15N; U-2H]' 'Bis tris propane' 50 mM 'natural abundance' MOPS 150 mM 'natural abundance' 'sodium sulfate' 50 mM 'natural abundance' arginine 100 mM 'natural abundance' glutamate 100 mM 'natural abundance' NDSB-195 100 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' TSP 0.15 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Protein was 15N labeled. Sample concentration was 140 uM.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 140 uM [U-15N] 'Bis tris propane' 50 mM 'natural abundance' MOPS 150 mM 'natural abundance' 'sodium sulfate' 50 mM 'natural abundance' arginine 100 mM 'natural abundance' glutamate 100 mM 'natural abundance' NDSB-195 100 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'Pf1 phage' 9.6 mg/mL 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Protein was 15N labeled. Sample concentration was 140 uM.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 140 uM [U-15N] 'Bis tris propane' 50 mM 'natural abundance' MOPS 150 mM 'natural abundance' 'sodium sulfate' 50 mM 'natural abundance' arginine 100 mM 'natural abundance' glutamate 100 mM 'natural abundance' NDSB-195 100 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'Protein was selectively protonated for Ile, Leu, Val methyl protons in 2H,15N,13C labelled background. Sample concentration was 280 uM.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 280 uM '[U-13C; U-15N; U-2H]' 'Bis tris propane' 50 mM 'natural abundance' MOPS 150 mM 'natural abundance' 'sodium sulfate' 50 mM 'natural abundance' arginine 100 mM 'natural abundance' glutamate 100 mM 'natural abundance' NDSB-195 100 mM 'natural abundance' DTT 2 mM 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.1 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CcpNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2011 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Constraints list generation for structure solution' stop_ _Details . save_ save_Rosetta _Saveframe_category software _Name Rosetta _Version 3.4 loop_ _Vendor _Address _Electronic_address 'David Baker' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CS-Rosetta_toolbox _Saveframe_category software _Name CS-Rosetta_toolbox _Version 1.3 loop_ _Vendor _Address _Electronic_address 'David Baker' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.29 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure and constraints validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800_MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 800 _Details . save_ save_900_MHz _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC TROSY' _Sample_label $sample_1 save_ save_3D_HNCA_TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA TROSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CB_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB TROSY' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_TROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA TROSY' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_TROSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB TROSY' _Sample_label $sample_1 save_ save_3D_HNCO_TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO TROSY' _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_2D_1H-13C_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_4 save_ save_3D_HMCMCBCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCMCBCA' _Sample_label $sample_4 save_ save_3D_HMCMCGCBCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCMCGCBCA' _Sample_label $sample_4 save_ save_3D_methyl_1H-1H_13C_HMQC_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D methyl 1H-1H 13C HMQC NOESY' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_TROSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC TROSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_TROSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC TROSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.1 . pH pressure 1 . atm temperature 298 . 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-15N HSQC TROSY' '3D HNCA TROSY' '3D HN(CA)CB TROSY' '3D HN(CO)CA TROSY' '3D HN(COCA)CB TROSY' '3D HNCO TROSY' 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 'Est3 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 13 2 THR C C 174.300 0.000 1 2 13 2 THR CA C 61.472 0.000 1 3 13 2 THR CB C 69.201 0.000 1 4 14 3 ASP H H 8.321 0.004 1 5 14 3 ASP C C 176.245 0.000 1 6 14 3 ASP CA C 53.996 0.061 1 7 14 3 ASP CB C 41.601 0.002 1 8 14 3 ASP N N 123.228 0.455 1 9 15 4 SER H H 8.403 0.011 1 10 15 4 SER C C 175.991 0.000 1 11 15 4 SER CA C 58.020 0.023 1 12 15 4 SER CB C 63.080 0.026 1 13 15 4 SER N N 115.463 0.616 1 14 16 5 VAL H H 8.139 0.016 1 15 16 5 VAL HG1 H 0.531 0.017 2 16 16 5 VAL HG2 H 0.542 0.018 2 17 16 5 VAL C C 176.097 0.000 1 18 16 5 VAL CA C 62.750 0.012 1 19 16 5 VAL CB C 30.859 0.121 1 20 16 5 VAL CG1 C 20.150 0.012 2 21 16 5 VAL CG2 C 19.437 0.015 2 22 16 5 VAL N N 124.538 0.648 1 23 17 6 PHE H H 7.575 0.011 1 24 17 6 PHE C C 176.086 0.000 1 25 17 6 PHE CA C 58.934 0.003 1 26 17 6 PHE CB C 38.133 0.074 1 27 17 6 PHE N N 119.242 0.642 1 28 18 7 LEU H H 7.586 0.010 1 29 18 7 LEU HD1 H 0.676 0.017 2 30 18 7 LEU HD2 H 0.885 0.019 2 31 18 7 LEU C C 173.871 0.000 1 32 18 7 LEU CA C 54.048 0.108 1 33 18 7 LEU CB C 41.529 0.053 1 34 18 7 LEU CG C 26.129 0.090 1 35 18 7 LEU CD1 C 24.705 0.020 2 36 18 7 LEU CD2 C 24.777 0.007 2 37 18 7 LEU N N 121.292 0.558 1 38 19 8 GLN H H 8.893 0.014 1 39 19 8 GLN CA C 53.131 0.000 1 40 19 8 GLN CB C 30.299 0.000 1 41 19 8 GLN N N 128.124 0.570 1 42 20 9 PRO C C 176.974 0.000 1 43 20 9 PRO CA C 62.459 0.000 1 44 20 9 PRO CB C 29.693 0.000 1 45 21 10 TRP H H 9.813 0.015 1 46 21 10 TRP C C 176.624 0.000 1 47 21 10 TRP CA C 58.241 0.031 1 48 21 10 TRP CB C 31.457 0.034 1 49 21 10 TRP N N 126.042 0.629 1 50 22 11 ILE H H 8.438 0.016 1 51 22 11 ILE HD1 H 0.118 0.017 1 52 22 11 ILE C C 176.776 0.000 1 53 22 11 ILE CA C 66.628 0.053 1 54 22 11 ILE CB C 37.455 0.072 1 55 22 11 ILE CG1 C 25.873 0.000 1 56 22 11 ILE CD1 C 14.043 0.026 1 57 22 11 ILE N N 128.281 0.612 1 58 23 12 LYS H H 9.062 0.013 1 59 23 12 LYS C C 177.812 0.000 1 60 23 12 LYS CA C 60.467 0.028 1 61 23 12 LYS CB C 31.055 0.049 1 62 23 12 LYS N N 121.661 0.678 1 63 24 13 ALA H H 8.447 0.014 1 64 24 13 ALA C C 179.285 0.000 1 65 24 13 ALA CA C 54.076 0.032 1 66 24 13 ALA CB C 17.220 0.031 1 67 24 13 ALA N N 120.454 0.647 1 68 25 14 LEU H H 8.071 0.013 1 69 25 14 LEU HD1 H 0.942 0.018 2 70 25 14 LEU HD2 H 1.023 0.018 2 71 25 14 LEU C C 180.269 0.000 1 72 25 14 LEU CA C 58.102 0.095 1 73 25 14 LEU CB C 41.636 0.054 1 74 25 14 LEU CG C 26.315 0.111 1 75 25 14 LEU CD1 C 25.951 0.021 2 76 25 14 LEU CD2 C 25.167 0.027 2 77 25 14 LEU N N 120.482 0.581 1 78 26 15 ILE H H 8.158 0.015 1 79 26 15 ILE HD1 H 0.716 0.018 1 80 26 15 ILE C C 179.617 0.000 1 81 26 15 ILE CA C 63.547 0.042 1 82 26 15 ILE CB C 35.786 0.114 1 83 26 15 ILE CG1 C 27.620 0.000 1 84 26 15 ILE CD1 C 13.091 0.032 1 85 26 15 ILE N N 119.868 0.637 1 86 27 16 GLU H H 8.543 0.014 1 87 27 16 GLU C C 179.103 0.000 1 88 27 16 GLU CA C 59.138 0.012 1 89 27 16 GLU CB C 28.461 0.038 1 90 27 16 GLU N N 122.067 0.559 1 91 28 17 ASP H H 8.396 0.015 1 92 28 17 ASP C C 176.992 0.000 1 93 28 17 ASP CA C 55.657 0.032 1 94 28 17 ASP CB C 40.403 0.047 1 95 28 17 ASP N N 119.228 0.627 1 96 29 18 ASN H H 7.536 0.012 1 97 29 18 ASN C C 174.277 0.000 1 98 29 18 ASN CA C 53.694 0.037 1 99 29 18 ASN CB C 40.069 0.026 1 100 29 18 ASN N N 117.545 0.677 1 101 30 19 SER H H 7.704 0.013 1 102 30 19 SER C C 173.942 0.000 1 103 30 19 SER CA C 58.804 0.018 1 104 30 19 SER CB C 63.838 0.049 1 105 30 19 SER N N 115.444 0.641 1 106 31 20 GLU H H 8.287 0.012 1 107 31 20 GLU C C 176.234 0.000 1 108 31 20 GLU CA C 55.633 0.056 1 109 31 20 GLU CB C 29.619 0.033 1 110 31 20 GLU N N 122.456 0.664 1 111 32 21 HIS H H 8.207 0.003 1 112 32 21 HIS C C 174.779 0.000 1 113 32 21 HIS CA C 56.355 0.013 1 114 32 21 HIS CB C 29.467 0.005 1 115 32 21 HIS N N 120.953 0.489 1 116 33 22 ASP H H 8.256 0.011 1 117 33 22 ASP C C 175.225 0.000 1 118 33 22 ASP CA C 54.277 0.000 1 119 33 22 ASP CB C 40.007 0.060 1 120 33 22 ASP N N 120.471 0.592 1 121 34 23 GLN H H 7.854 0.005 1 122 34 23 GLN C C 175.275 0.000 1 123 34 23 GLN CA C 55.388 0.041 1 124 34 23 GLN CB C 28.586 0.045 1 125 34 23 GLN N N 118.522 0.511 1 126 35 24 TYR H H 8.072 0.012 1 127 35 24 TYR C C 174.882 0.000 1 128 35 24 TYR CA C 56.752 0.025 1 129 35 24 TYR CB C 36.712 0.029 1 130 35 24 TYR N N 120.831 0.448 1 131 36 25 HIS H H 7.788 0.015 1 132 36 25 HIS CA C 53.280 0.000 1 133 36 25 HIS CB C 29.223 0.000 1 134 36 25 HIS N N 121.429 0.606 1 135 37 26 PRO C C 177.021 0.000 1 136 37 26 PRO CA C 62.947 0.000 1 137 37 26 PRO CB C 31.735 0.000 1 138 38 27 SER H H 8.808 0.010 1 139 38 27 SER C C 174.281 0.000 1 140 38 27 SER CA C 57.494 0.001 1 141 38 27 SER CB C 63.795 0.008 1 142 38 27 SER N N 117.550 0.588 1 143 39 28 GLY H H 8.564 0.010 1 144 39 28 GLY C C 173.690 0.000 1 145 39 28 GLY CA C 44.463 0.030 1 146 39 28 GLY N N 113.547 0.577 1 147 40 29 HIS H H 9.071 0.018 1 148 40 29 HIS C C 175.794 0.000 1 149 40 29 HIS CA C 55.796 0.006 1 150 40 29 HIS CB C 26.887 0.054 1 151 40 29 HIS N N 121.529 0.504 1 152 41 30 VAL H H 8.201 0.011 1 153 41 30 VAL HG1 H 0.888 0.018 2 154 41 30 VAL HG2 H 0.764 0.017 2 155 41 30 VAL C C 176.247 0.000 1 156 41 30 VAL CA C 62.424 0.019 1 157 41 30 VAL CB C 31.201 0.070 1 158 41 30 VAL CG1 C 22.486 0.015 2 159 41 30 VAL CG2 C 19.548 0.022 2 160 41 30 VAL N N 115.423 0.598 1 161 42 31 ILE H H 7.305 0.014 1 162 42 31 ILE HD1 H 0.522 0.027 1 163 42 31 ILE CA C 58.655 0.066 1 164 42 31 ILE CB C 39.579 0.110 1 165 42 31 ILE CG1 C 26.366 0.000 1 166 42 31 ILE CD1 C 13.019 0.043 1 167 42 31 ILE N N 120.213 0.646 1 168 43 32 PRO C C 177.076 0.000 1 169 43 32 PRO CA C 62.446 0.000 1 170 43 32 PRO CB C 32.486 0.000 1 171 44 33 SER H H 8.436 0.013 1 172 44 33 SER C C 173.398 0.000 1 173 44 33 SER CA C 57.636 0.026 1 174 44 33 SER CB C 63.032 0.014 1 175 44 33 SER N N 116.530 0.562 1 176 45 34 LEU H H 9.947 0.012 1 177 45 34 LEU HD1 H 0.230 0.002 2 178 45 34 LEU HD2 H 0.026 0.019 2 179 45 34 LEU C C 178.103 0.000 1 180 45 34 LEU CA C 52.534 0.102 1 181 45 34 LEU CB C 42.737 0.056 1 182 45 34 LEU CG C 25.815 0.049 1 183 45 34 LEU CD1 C 25.738 0.030 2 184 45 34 LEU CD2 C 22.521 0.035 2 185 45 34 LEU N N 127.441 0.605 1 186 46 35 THR H H 9.328 0.011 1 187 46 35 THR C C 175.217 0.000 1 188 46 35 THR CA C 60.441 0.017 1 189 46 35 THR CB C 71.156 0.068 1 190 46 35 THR N N 114.571 0.612 1 191 47 36 LYS H H 8.690 0.012 1 192 47 36 LYS C C 179.434 0.000 1 193 47 36 LYS CA C 59.340 0.029 1 194 47 36 LYS CB C 30.960 0.001 1 195 47 36 LYS N N 120.404 0.635 1 196 48 37 GLN H H 8.082 0.017 1 197 48 37 GLN C C 178.691 0.000 1 198 48 37 GLN CA C 58.356 0.015 1 199 48 37 GLN CB C 27.365 0.018 1 200 48 37 GLN N N 119.487 0.688 1 201 49 38 ASP H H 7.743 0.014 1 202 49 38 ASP C C 175.759 0.000 1 203 49 38 ASP CA C 57.516 0.005 1 204 49 38 ASP CB C 41.147 0.016 1 205 49 38 ASP N N 122.541 0.660 1 206 50 39 LEU H H 7.307 0.014 1 207 50 39 LEU HD1 H 0.618 0.015 2 208 50 39 LEU HD2 H 0.477 0.016 2 209 50 39 LEU C C 178.243 0.000 1 210 50 39 LEU CA C 56.063 0.047 1 211 50 39 LEU CB C 41.162 0.062 1 212 50 39 LEU CG C 25.829 0.029 1 213 50 39 LEU CD1 C 25.356 0.022 2 214 50 39 LEU CD2 C 22.993 0.019 2 215 50 39 LEU N N 113.803 0.621 1 216 51 40 ALA H H 7.677 0.014 1 217 51 40 ALA C C 178.660 0.000 1 218 51 40 ALA CA C 53.718 0.033 1 219 51 40 ALA CB C 18.193 0.038 1 220 51 40 ALA N N 120.417 0.648 1 221 52 41 LEU H H 6.992 0.011 1 222 52 41 LEU HD1 H 0.870 0.014 2 223 52 41 LEU HD2 H 0.888 0.013 2 224 52 41 LEU CA C 51.307 0.128 1 225 52 41 LEU CB C 42.099 0.110 1 226 52 41 LEU CG C 25.599 0.125 1 227 52 41 LEU CD1 C 25.375 0.014 2 228 52 41 LEU CD2 C 24.231 0.003 2 229 52 41 LEU N N 116.642 0.616 1 230 53 42 PRO C C 177.594 0.000 1 231 53 42 PRO CA C 65.466 0.000 1 232 53 42 PRO CB C 31.761 0.000 1 233 54 43 HIS H H 8.274 0.017 1 234 54 43 HIS C C 175.187 0.000 1 235 54 43 HIS CA C 57.695 0.000 1 236 54 43 HIS CB C 28.716 0.033 1 237 54 43 HIS N N 112.752 0.643 1 238 55 44 MET H H 7.254 0.013 1 239 55 44 MET C C 175.522 0.000 1 240 55 44 MET CA C 53.185 0.039 1 241 55 44 MET CB C 32.240 0.048 1 242 55 44 MET N N 116.326 0.649 1 243 56 45 SER H H 7.038 0.017 1 244 56 45 SER CA C 54.269 0.000 1 245 56 45 SER CB C 63.227 0.000 1 246 56 45 SER N N 116.685 0.651 1 247 57 46 PRO C C 178.714 0.000 1 248 57 46 PRO CA C 64.333 0.000 1 249 57 46 PRO CB C 31.044 0.000 1 250 58 47 THR H H 7.560 0.015 1 251 58 47 THR C C 175.811 0.000 1 252 58 47 THR CA C 65.411 0.002 1 253 58 47 THR CB C 68.208 0.033 1 254 58 47 THR N N 115.440 0.663 1 255 59 48 ILE H H 7.182 0.012 1 256 59 48 ILE HD1 H 0.597 0.018 1 257 59 48 ILE C C 176.672 0.000 1 258 59 48 ILE CA C 64.230 0.069 1 259 59 48 ILE CB C 37.283 0.065 1 260 59 48 ILE CG1 C 29.165 0.000 1 261 59 48 ILE CD1 C 14.149 0.032 1 262 59 48 ILE N N 122.823 0.653 1 263 60 49 LEU H H 7.894 0.013 1 264 60 49 LEU HD1 H 0.807 0.015 2 265 60 49 LEU HD2 H 0.959 0.013 2 266 60 49 LEU C C 179.288 0.000 1 267 60 49 LEU CA C 56.589 0.076 1 268 60 49 LEU CB C 40.734 0.120 1 269 60 49 LEU CG C 25.978 0.067 1 270 60 49 LEU CD1 C 24.758 0.020 2 271 60 49 LEU CD2 C 22.036 0.021 2 272 60 49 LEU N N 113.853 0.697 1 273 61 50 THR H H 7.427 0.014 1 274 61 50 THR C C 173.987 0.000 1 275 61 50 THR CA C 61.516 0.011 1 276 61 50 THR CB C 69.919 0.039 1 277 61 50 THR N N 107.267 0.565 1 278 62 51 ASN H H 7.368 0.008 1 279 62 51 ASN CA C 49.977 0.000 1 280 62 51 ASN CB C 39.885 0.000 1 281 62 51 ASN N N 121.377 0.644 1 282 63 52 PRO C C 176.868 0.000 1 283 63 52 PRO CA C 64.130 0.000 1 284 63 52 PRO CB C 32.275 0.000 1 285 64 53 CYS H H 7.072 0.015 1 286 64 53 CYS C C 170.205 0.000 1 287 64 53 CYS CA C 56.943 0.043 1 288 64 53 CYS CB C 26.242 0.035 1 289 64 53 CYS N N 113.208 0.606 1 290 65 54 HIS H H 6.651 0.015 1 291 65 54 HIS C C 174.303 0.000 1 292 65 54 HIS CA C 56.141 0.045 1 293 65 54 HIS CB C 28.565 0.016 1 294 65 54 HIS N N 108.987 0.679 1 295 66 55 PHE H H 7.548 0.010 1 296 66 55 PHE C C 174.308 0.000 1 297 66 55 PHE CA C 56.990 0.002 1 298 66 55 PHE CB C 41.535 0.034 1 299 66 55 PHE N N 116.823 0.610 1 300 67 56 ALA H H 8.646 0.010 1 301 67 56 ALA C C 175.495 0.000 1 302 67 56 ALA CA C 50.842 0.086 1 303 67 56 ALA CB C 24.144 0.057 1 304 67 56 ALA N N 119.242 0.578 1 305 68 57 LYS H H 8.373 0.015 1 306 68 57 LYS C C 176.011 0.000 1 307 68 57 LYS CA C 54.557 0.068 1 308 68 57 LYS CB C 34.575 0.002 1 309 68 57 LYS N N 118.338 0.548 1 310 69 58 ILE H H 9.660 0.010 1 311 69 58 ILE HD1 H 0.709 0.017 1 312 69 58 ILE C C 176.711 0.000 1 313 69 58 ILE CA C 61.581 0.016 1 314 69 58 ILE CB C 37.161 0.043 1 315 69 58 ILE CG1 C 27.093 0.000 1 316 69 58 ILE CD1 C 13.255 0.022 1 317 69 58 ILE N N 126.321 0.580 1 318 70 59 THR H H 8.785 0.013 1 319 70 59 THR C C 175.076 0.000 1 320 70 59 THR CA C 60.883 0.023 1 321 70 59 THR CB C 68.643 0.011 1 322 70 59 THR N N 118.154 0.626 1 323 71 60 LYS H H 7.088 0.012 1 324 71 60 LYS C C 173.355 0.000 1 325 71 60 LYS CA C 56.459 0.030 1 326 71 60 LYS CB C 34.142 0.028 1 327 71 60 LYS N N 122.877 0.648 1 328 72 61 PHE H H 8.530 0.016 1 329 72 61 PHE C C 175.071 0.000 1 330 72 61 PHE CA C 57.980 0.022 1 331 72 61 PHE CB C 39.359 0.090 1 332 72 61 PHE N N 122.143 0.574 1 333 73 62 TYR H H 9.437 0.017 1 334 73 62 TYR C C 176.295 0.000 1 335 73 62 TYR CA C 60.464 0.002 1 336 73 62 TYR CB C 39.634 0.000 1 337 73 62 TYR N N 123.208 0.615 1 338 74 63 ASN H H 7.993 0.015 1 339 74 63 ASN C C 172.652 0.000 1 340 74 63 ASN CA C 52.675 0.028 1 341 74 63 ASN CB C 39.801 0.000 1 342 74 63 ASN N N 113.786 0.633 1 343 75 64 VAL H H 7.721 0.011 1 344 75 64 VAL HG1 H 0.937 0.018 2 345 75 64 VAL HG2 H 0.803 0.017 2 346 75 64 VAL C C 175.179 0.000 1 347 75 64 VAL CA C 61.422 0.093 1 348 75 64 VAL CB C 33.185 0.121 1 349 75 64 VAL CG1 C 20.718 0.034 2 350 75 64 VAL CG2 C 20.152 0.032 2 351 75 64 VAL N N 124.913 0.508 1 352 76 65 CYS H H 8.677 0.017 1 353 76 65 CYS CA C 57.694 0.000 1 354 76 65 CYS CB C 27.993 0.000 1 355 76 65 CYS N N 125.698 0.596 1 356 78 67 TYR H H 8.215 0.014 1 357 78 67 TYR C C 173.592 0.000 1 358 78 67 TYR CA C 60.078 0.056 1 359 78 67 TYR CB C 35.627 0.000 1 360 78 67 TYR N N 109.730 0.684 1 361 79 68 LYS H H 7.695 0.021 1 362 79 68 LYS C C 175.198 0.000 1 363 79 68 LYS CA C 55.243 0.009 1 364 79 68 LYS CB C 33.522 0.018 1 365 79 68 LYS N N 119.181 0.674 1 366 80 69 VAL H H 7.478 0.012 1 367 80 69 VAL HG1 H 0.911 0.018 2 368 80 69 VAL HG2 H 1.106 0.016 2 369 80 69 VAL C C 172.953 0.000 1 370 80 69 VAL CA C 61.093 0.067 1 371 80 69 VAL CB C 34.048 0.145 1 372 80 69 VAL CG1 C 22.506 0.026 2 373 80 69 VAL CG2 C 22.297 0.024 2 374 80 69 VAL N N 118.700 0.608 1 375 81 70 TYR H H 8.851 0.011 1 376 81 70 TYR C C 175.948 0.000 1 377 81 70 TYR CA C 57.836 0.011 1 378 81 70 TYR CB C 37.594 0.028 1 379 81 70 TYR N N 128.065 0.625 1 380 82 71 ALA H H 9.673 0.008 1 381 82 71 ALA C C 174.291 0.000 1 382 82 71 ALA CA C 51.702 0.061 1 383 82 71 ALA CB C 24.004 0.004 1 384 82 71 ALA N N 130.227 0.572 1 385 83 72 SER H H 8.975 0.015 1 386 83 72 SER C C 175.055 0.000 1 387 83 72 SER CA C 56.656 0.028 1 388 83 72 SER CB C 65.405 0.033 1 389 83 72 SER N N 112.455 0.549 1 390 84 73 ILE H H 8.657 0.013 1 391 84 73 ILE HD1 H 0.650 0.018 1 392 84 73 ILE C C 173.569 0.000 1 393 84 73 ILE CA C 57.822 0.054 1 394 84 73 ILE CB C 41.310 0.046 1 395 84 73 ILE CG1 C 24.078 0.000 1 396 84 73 ILE CD1 C 13.362 0.025 1 397 84 73 ILE N N 115.288 0.572 1 398 85 74 ARG H H 9.306 0.012 1 399 85 74 ARG C C 174.594 0.000 1 400 85 74 ARG CA C 52.721 0.046 1 401 85 74 ARG CB C 33.188 0.030 1 402 85 74 ARG N N 116.138 0.621 1 403 86 75 ASP H H 7.506 0.015 1 404 86 75 ASP C C 175.804 0.000 1 405 86 75 ASP CA C 51.666 0.059 1 406 86 75 ASP CB C 38.969 0.001 1 407 86 75 ASP N N 121.622 0.689 1 408 87 76 SER H H 6.452 0.012 1 409 87 76 SER C C 174.343 0.000 1 410 87 76 SER CA C 59.775 0.028 1 411 87 76 SER CB C 62.824 0.011 1 412 87 76 SER N N 109.487 0.637 1 413 88 77 SER H H 8.852 0.014 1 414 88 77 SER C C 172.322 0.000 1 415 88 77 SER CA C 60.625 0.024 1 416 88 77 SER CB C 66.392 0.024 1 417 88 77 SER N N 117.714 0.639 1 418 89 78 HIS H H 9.568 0.012 1 419 89 78 HIS C C 173.253 0.000 1 420 89 78 HIS CA C 55.530 0.040 1 421 89 78 HIS CB C 36.622 0.055 1 422 89 78 HIS N N 121.987 0.682 1 423 90 79 GLN H H 7.942 0.012 1 424 90 79 GLN C C 175.640 0.000 1 425 90 79 GLN CA C 53.060 0.063 1 426 90 79 GLN CB C 32.977 0.006 1 427 90 79 GLN N N 112.816 0.601 1 428 91 80 ILE H H 8.937 0.015 1 429 91 80 ILE HD1 H 0.670 0.020 1 430 91 80 ILE C C 172.309 0.000 1 431 91 80 ILE CA C 61.019 0.035 1 432 91 80 ILE CB C 41.077 0.063 1 433 91 80 ILE CG1 C 28.190 0.000 1 434 91 80 ILE CD1 C 13.859 0.029 1 435 91 80 ILE N N 119.354 0.591 1 436 92 81 LEU H H 7.192 0.011 1 437 92 81 LEU HD1 H -0.223 0.017 2 438 92 81 LEU HD2 H 0.802 0.014 2 439 92 81 LEU C C 175.848 0.000 1 440 92 81 LEU CA C 55.084 0.123 1 441 92 81 LEU CB C 40.637 0.118 1 442 92 81 LEU CG C 25.948 0.116 1 443 92 81 LEU CD1 C 22.537 0.019 2 444 92 81 LEU CD2 C 22.819 0.011 2 445 92 81 LEU N N 125.414 0.579 1 446 93 82 VAL H H 9.225 0.014 1 447 93 82 VAL HG1 H 0.376 0.018 2 448 93 82 VAL HG2 H 0.374 0.019 2 449 93 82 VAL C C 173.013 0.000 1 450 93 82 VAL CA C 58.637 0.030 1 451 93 82 VAL CB C 35.844 0.169 1 452 93 82 VAL CG1 C 21.796 0.034 2 453 93 82 VAL CG2 C 21.446 0.005 2 454 93 82 VAL N N 116.666 0.486 1 455 94 83 GLU H H 8.549 0.009 1 456 94 83 GLU CA C 53.418 0.000 1 457 94 83 GLU CB C 32.133 0.000 1 458 94 83 GLU N N 124.248 0.421 1 459 95 84 PHE C C 175.472 0.000 1 460 95 84 PHE CA C 56.710 0.000 1 461 95 84 PHE CB C 38.774 0.000 1 462 96 85 SER H H 8.203 0.012 1 463 96 85 SER C C 173.024 0.000 1 464 96 85 SER CA C 57.233 0.001 1 465 96 85 SER CB C 65.249 0.025 1 466 96 85 SER N N 119.651 0.633 1 467 97 86 GLN H H 8.949 0.013 1 468 97 86 GLN C C 179.424 0.000 1 469 97 86 GLN CA C 58.799 0.016 1 470 97 86 GLN CB C 26.863 0.009 1 471 97 86 GLN N N 120.894 0.660 1 472 98 87 GLU H H 8.759 0.019 1 473 98 87 GLU C C 177.401 0.000 1 474 98 87 GLU CA C 59.056 0.007 1 475 98 87 GLU CB C 28.654 0.044 1 476 98 87 GLU N N 121.467 0.661 1 477 99 88 CYS H H 8.194 0.014 1 478 99 88 CYS C C 178.667 0.000 1 479 99 88 CYS CA C 61.683 0.010 1 480 99 88 CYS CB C 27.002 0.093 1 481 99 88 CYS N N 122.363 0.644 1 482 100 89 VAL H H 8.584 0.009 1 483 100 89 VAL HG1 H 1.013 0.018 2 484 100 89 VAL HG2 H 0.944 0.017 2 485 100 89 VAL C C 178.191 0.000 1 486 100 89 VAL CA C 66.503 0.021 1 487 100 89 VAL CB C 31.299 0.141 1 488 100 89 VAL CG1 C 23.125 0.054 2 489 100 89 VAL CG2 C 21.497 0.023 2 490 100 89 VAL N N 120.067 0.579 1 491 101 90 SER H H 8.685 0.015 1 492 101 90 SER C C 177.930 0.000 1 493 101 90 SER CA C 61.182 0.001 1 494 101 90 SER CB C 62.112 0.011 1 495 101 90 SER N N 117.155 0.638 1 496 102 91 ASN H H 8.638 0.005 1 497 102 91 ASN C C 178.047 0.000 1 498 102 91 ASN CA C 56.108 0.018 1 499 102 91 ASN CB C 37.456 0.045 1 500 102 91 ASN N N 120.931 0.442 1 501 103 92 PHE H H 8.495 0.007 1 502 103 92 PHE C C 177.886 0.000 1 503 103 92 PHE CA C 61.734 0.004 1 504 103 92 PHE CB C 38.976 0.035 1 505 103 92 PHE N N 124.907 0.570 1 506 104 93 GLU H H 8.614 0.014 1 507 104 93 GLU C C 180.036 0.000 1 508 104 93 GLU CA C 59.070 0.016 1 509 104 93 GLU CB C 28.323 0.002 1 510 104 93 GLU N N 120.930 0.702 1 511 105 94 ARG H H 7.976 0.015 1 512 105 94 ARG C C 178.097 0.000 1 513 105 94 ARG CA C 58.179 0.020 1 514 105 94 ARG CB C 29.305 0.029 1 515 105 94 ARG N N 119.201 0.691 1 516 106 95 THR H H 7.744 0.012 1 517 106 95 THR C C 175.323 0.000 1 518 106 95 THR CA C 65.164 0.018 1 519 106 95 THR CB C 68.964 0.017 1 520 106 95 THR N N 114.725 0.693 1 521 107 96 HIS H H 8.033 0.014 1 522 107 96 HIS C C 174.769 0.000 1 523 107 96 HIS CA C 56.636 0.017 1 524 107 96 HIS CB C 29.833 0.028 1 525 107 96 HIS N N 116.911 0.664 1 526 108 97 ASN H H 8.135 0.019 1 527 108 97 ASN C C 173.328 0.000 1 528 108 97 ASN CA C 53.859 0.025 1 529 108 97 ASN CB C 36.623 0.022 1 530 108 97 ASN N N 118.204 0.631 1 531 109 98 CYS H H 7.493 0.014 1 532 109 98 CYS C C 171.934 0.000 1 533 109 98 CYS CA C 55.233 0.033 1 534 109 98 CYS CB C 29.518 0.014 1 535 109 98 CYS N N 111.643 0.634 1 536 110 99 ARG H H 8.271 0.014 1 537 110 99 ARG C C 179.018 0.000 1 538 110 99 ARG CA C 54.914 0.043 1 539 110 99 ARG CB C 30.252 0.001 1 540 110 99 ARG N N 117.680 0.652 1 541 111 100 ILE H H 9.551 0.021 1 542 111 100 ILE HD1 H -0.362 0.018 1 543 111 100 ILE CA C 63.115 0.120 1 544 111 100 ILE CB C 37.530 0.000 1 545 111 100 ILE CG1 C 27.521 0.000 1 546 111 100 ILE CD1 C 12.517 0.041 1 547 111 100 ILE N N 124.684 0.617 1 548 112 101 THR H H 6.484 0.006 1 549 112 101 THR C C 175.160 0.000 1 550 112 101 THR CA C 60.029 0.062 1 551 112 101 THR CB C 67.949 0.000 1 552 112 101 THR N N 106.975 0.051 1 553 113 102 SER H H 7.446 0.005 1 554 113 102 SER C C 173.813 0.000 1 555 113 102 SER CA C 58.470 0.048 1 556 113 102 SER CB C 62.730 0.052 1 557 113 102 SER N N 118.281 0.484 1 558 114 103 GLU H H 8.350 0.017 1 559 114 103 GLU CA C 56.911 0.000 1 560 114 103 GLU CB C 27.463 0.000 1 561 114 103 GLU N N 121.273 0.645 1 562 115 104 THR H H 7.689 0.021 1 563 115 104 THR C C 177.031 0.000 1 564 115 104 THR CA C 61.908 0.069 1 565 115 104 THR CB C 69.072 0.000 1 566 115 104 THR N N 109.184 0.753 1 567 116 105 THR H H 7.979 0.016 1 568 116 105 THR C C 175.023 0.000 1 569 116 105 THR CA C 63.834 0.031 1 570 116 105 THR CB C 68.130 0.000 1 571 116 105 THR N N 115.339 0.662 1 572 117 106 ASN H H 8.295 0.011 1 573 117 106 ASN C C 174.413 0.000 1 574 117 106 ASN CA C 53.549 0.032 1 575 117 106 ASN CB C 37.548 0.053 1 576 117 106 ASN N N 118.558 0.654 1 577 118 107 CYS H H 7.548 0.011 1 578 118 107 CYS C C 174.430 0.000 1 579 118 107 CYS CA C 58.206 0.007 1 580 118 107 CYS CB C 28.866 0.015 1 581 118 107 CYS N N 116.611 0.623 1 582 119 108 LEU H H 8.840 0.015 1 583 119 108 LEU HD1 H 1.004 0.014 2 584 119 108 LEU HD2 H 1.080 0.018 2 585 119 108 LEU C C 174.612 0.000 1 586 119 108 LEU CA C 54.869 0.079 1 587 119 108 LEU CB C 42.394 0.048 1 588 119 108 LEU CG C 26.520 0.054 1 589 119 108 LEU CD1 C 26.148 0.015 2 590 119 108 LEU CD2 C 24.628 0.013 2 591 119 108 LEU N N 125.613 0.605 1 592 120 109 MET H H 9.274 0.011 1 593 120 109 MET C C 174.384 0.000 1 594 120 109 MET CA C 53.292 0.056 1 595 120 109 MET N N 128.079 0.550 1 596 121 110 ILE H H 8.527 0.005 1 597 121 110 ILE HD1 H -0.075 0.019 1 598 121 110 ILE C C 176.479 0.000 1 599 121 110 ILE CA C 55.536 0.043 1 600 121 110 ILE CB C 36.335 0.087 1 601 121 110 ILE CG1 C 26.238 0.000 1 602 121 110 ILE CD1 C 10.474 0.066 1 603 121 110 ILE N N 120.093 0.088 1 604 122 111 ILE H H 8.913 0.004 1 605 122 111 ILE HD1 H 0.716 0.016 1 606 122 111 ILE C C 174.904 0.000 1 607 122 111 ILE CA C 57.790 0.029 1 608 122 111 ILE CB C 41.605 0.149 1 609 122 111 ILE CG1 C 24.102 0.000 1 610 122 111 ILE CD1 C 13.713 0.036 1 611 122 111 ILE N N 119.127 0.516 1 612 123 112 GLY H H 8.373 0.010 1 613 123 112 GLY C C 170.571 0.000 1 614 123 112 GLY CA C 43.698 0.034 1 615 123 112 GLY N N 106.647 0.597 1 616 124 113 ASP H H 7.712 0.015 1 617 124 113 ASP C C 174.481 0.000 1 618 124 113 ASP CA C 53.993 0.049 1 619 124 113 ASP CB C 39.163 0.032 1 620 124 113 ASP N N 119.021 0.569 1 621 125 114 ALA H H 8.502 0.013 1 622 125 114 ALA C C 175.798 0.000 1 623 125 114 ALA CA C 49.258 0.000 1 624 125 114 ALA CB C 23.466 0.039 1 625 125 114 ALA N N 122.997 0.693 1 626 126 115 ASP H H 8.656 0.011 1 627 126 115 ASP C C 174.129 0.000 1 628 126 115 ASP CA C 51.984 0.051 1 629 126 115 ASP CB C 43.380 0.013 1 630 126 115 ASP N N 121.643 0.588 1 631 127 116 LEU H H 8.886 0.012 1 632 127 116 LEU HD1 H 0.745 0.015 2 633 127 116 LEU HD2 H 0.693 0.013 2 634 127 116 LEU C C 175.007 0.000 1 635 127 116 LEU CA C 53.944 0.108 1 636 127 116 LEU CB C 43.759 0.124 1 637 127 116 LEU CG C 26.442 0.077 1 638 127 116 LEU CD1 C 25.747 0.032 2 639 127 116 LEU CD2 C 24.809 0.008 2 640 127 116 LEU N N 124.869 0.556 1 641 128 117 VAL H H 8.737 0.011 1 642 128 117 VAL HG1 H 0.648 0.016 2 643 128 117 VAL HG2 H 0.829 0.019 2 644 128 117 VAL C C 173.242 0.000 1 645 128 117 VAL CA C 58.875 0.056 1 646 128 117 VAL CB C 34.062 0.133 1 647 128 117 VAL CG1 C 18.882 0.011 2 648 128 117 VAL CG2 C 21.173 0.003 2 649 128 117 VAL N N 122.817 0.606 1 650 129 118 TYR H H 8.585 0.011 1 651 129 118 TYR C C 176.280 0.000 1 652 129 118 TYR CA C 57.265 0.025 1 653 129 118 TYR CB C 38.931 0.041 1 654 129 118 TYR N N 120.375 0.616 1 655 130 119 VAL H H 8.851 0.013 1 656 130 119 VAL HG1 H 0.761 0.017 2 657 130 119 VAL HG2 H 0.821 0.018 2 658 130 119 VAL C C 174.139 0.000 1 659 130 119 VAL CA C 59.324 0.064 1 660 130 119 VAL CB C 34.193 0.135 1 661 130 119 VAL CG1 C 21.013 0.041 2 662 130 119 VAL CG2 C 21.003 0.030 2 663 130 119 VAL N N 121.466 0.618 1 664 131 120 THR H H 7.768 0.013 1 665 131 120 THR C C 175.861 0.000 1 666 131 120 THR CA C 59.748 0.007 1 667 131 120 THR CB C 70.864 0.026 1 668 131 120 THR N N 113.648 0.561 1 669 132 121 ASN H H 8.518 0.011 1 670 132 121 ASN CA C 56.643 0.000 1 671 132 121 ASN CB C 38.269 0.000 1 672 132 121 ASN N N 119.407 0.624 1 673 133 122 SER C C 176.763 0.000 1 674 133 122 SER CA C 61.287 0.000 1 675 134 123 ARG H H 7.333 0.015 1 676 134 123 ARG C C 178.393 0.000 1 677 134 123 ARG CA C 57.034 0.019 1 678 134 123 ARG CB C 29.051 0.020 1 679 134 123 ARG N N 124.193 0.704 1 680 135 124 ALA H H 8.656 0.012 1 681 135 124 ALA C C 180.063 0.000 1 682 135 124 ALA CA C 55.239 0.026 1 683 135 124 ALA CB C 16.063 0.000 1 684 135 124 ALA N N 124.165 0.648 1 685 136 125 MET H H 8.211 0.011 1 686 136 125 MET C C 178.837 0.000 1 687 136 125 MET CA C 58.214 0.025 1 688 136 125 MET CB C 31.493 0.077 1 689 136 125 MET N N 117.770 0.660 1 690 137 126 SER H H 8.021 0.011 1 691 137 126 SER C C 176.196 0.000 1 692 137 126 SER CA C 60.589 0.040 1 693 137 126 SER CB C 62.236 0.028 1 694 137 126 SER N N 114.607 0.580 1 695 138 127 HIS H H 8.462 0.014 1 696 138 127 HIS C C 174.530 0.000 1 697 138 127 HIS CA C 58.296 0.000 1 698 138 127 HIS CB C 29.593 0.000 1 699 138 127 HIS N N 120.793 0.590 1 700 139 128 PHE H H 7.466 0.018 1 701 139 128 PHE C C 173.540 0.000 1 702 139 128 PHE CA C 58.722 0.021 1 703 139 128 PHE CB C 38.583 0.057 1 704 139 128 PHE N N 114.046 0.660 1 705 140 129 LYS H H 7.141 0.014 1 706 140 129 LYS C C 175.951 0.000 1 707 140 129 LYS CA C 56.106 0.016 1 708 140 129 LYS CB C 27.887 0.026 1 709 140 129 LYS N N 110.734 0.690 1 710 141 130 ILE H H 7.309 0.012 1 711 141 130 ILE HD1 H 0.247 0.018 1 712 141 130 ILE C C 173.514 0.000 1 713 141 130 ILE CA C 58.801 0.051 1 714 141 130 ILE CB C 41.595 0.081 1 715 141 130 ILE CG1 C 25.409 0.000 1 716 141 130 ILE CD1 C 13.625 0.037 1 717 141 130 ILE N N 114.716 0.546 1 718 142 131 SER H H 7.814 0.005 1 719 142 131 SER C C 176.437 0.000 1 720 142 131 SER CA C 55.685 0.045 1 721 142 131 SER CB C 62.911 0.030 1 722 142 131 SER N N 115.031 0.566 1 723 143 132 LEU H H 8.735 0.017 1 724 143 132 LEU HD1 H 0.421 0.019 2 725 143 132 LEU HD2 H 0.249 0.017 2 726 143 132 LEU C C 178.496 0.000 1 727 143 132 LEU CA C 56.183 0.058 1 728 143 132 LEU CB C 40.186 0.063 1 729 143 132 LEU CG C 25.720 0.058 1 730 143 132 LEU CD1 C 24.620 0.028 2 731 143 132 LEU CD2 C 22.839 0.053 2 732 143 132 LEU N N 127.405 0.608 1 733 144 133 SER H H 8.140 0.014 1 734 144 133 SER CA C 60.242 0.000 1 735 144 133 SER CB C 61.694 0.000 1 736 144 133 SER N N 114.479 0.663 1 737 145 134 ASN H H 7.735 0.013 1 738 145 134 ASN C C 175.940 0.000 1 739 145 134 ASN CA C 54.269 0.053 1 740 145 134 ASN CB C 38.284 0.000 1 741 145 134 ASN N N 117.299 0.835 1 742 146 135 ILE H H 7.489 0.012 1 743 146 135 ILE HD1 H 0.034 0.019 1 744 146 135 ILE C C 174.155 0.000 1 745 146 135 ILE CA C 60.838 0.075 1 746 146 135 ILE CB C 39.123 0.048 1 747 146 135 ILE CG1 C 24.907 0.000 1 748 146 135 ILE CD1 C 13.071 0.028 1 749 146 135 ILE N N 112.479 0.653 1 750 147 136 SER H H 7.794 0.014 1 751 147 136 SER CA C 56.770 0.000 1 752 147 136 SER CB C 64.077 0.000 1 753 147 136 SER N N 114.961 0.559 1 754 148 137 SER C C 174.292 0.000 1 755 148 137 SER CA C 58.192 0.017 1 756 148 137 SER CB C 62.840 0.010 1 757 149 138 LYS H H 8.049 0.013 1 758 149 138 LYS CA C 54.607 0.000 1 759 149 138 LYS CB C 33.707 0.000 1 760 149 138 LYS N N 122.096 0.581 1 761 150 139 GLU H H 8.613 0.012 1 762 150 139 GLU C C 174.162 0.000 1 763 150 139 GLU CA C 56.703 0.039 1 764 150 139 GLU CB C 29.037 0.001 1 765 150 139 GLU N N 120.070 0.580 1 766 151 140 ILE H H 6.873 0.013 1 767 151 140 ILE HD1 H 0.427 0.017 1 768 151 140 ILE C C 175.069 0.000 1 769 151 140 ILE CA C 59.088 0.030 1 770 151 140 ILE CB C 39.773 0.028 1 771 151 140 ILE CG1 C 26.753 0.000 1 772 151 140 ILE CD1 C 13.128 0.006 1 773 151 140 ILE N N 118.006 0.616 1 774 152 141 VAL H H 8.401 0.016 1 775 152 141 VAL HG1 H 0.090 0.020 2 776 152 141 VAL HG2 H 0.104 0.018 2 777 152 141 VAL CA C 56.340 0.053 1 778 152 141 VAL CB C 33.340 0.112 1 779 152 141 VAL CG1 C 21.836 0.014 2 780 152 141 VAL CG2 C 17.721 0.027 2 781 152 141 VAL N N 117.278 0.662 1 782 153 142 PRO C C 175.090 0.000 1 783 153 142 PRO CA C 60.885 0.000 1 784 153 142 PRO CB C 31.113 0.000 1 785 154 143 VAL H H 9.206 0.015 1 786 154 143 VAL HG1 H 0.752 0.018 2 787 154 143 VAL HG2 H 0.674 0.017 2 788 154 143 VAL C C 174.325 0.000 1 789 154 143 VAL CA C 59.700 0.037 1 790 154 143 VAL CB C 35.364 0.136 1 791 154 143 VAL CG1 C 21.100 0.026 2 792 154 143 VAL CG2 C 22.246 0.040 2 793 154 143 VAL N N 124.951 0.619 1 794 155 144 LEU H H 7.818 0.007 1 795 155 144 LEU HD1 H 0.676 0.017 2 796 155 144 LEU HD2 H 0.865 0.005 2 797 155 144 LEU C C 174.865 0.000 1 798 155 144 LEU CA C 52.543 0.106 1 799 155 144 LEU CB C 43.016 0.057 1 800 155 144 LEU CG C 25.906 0.054 1 801 155 144 LEU CD1 C 23.684 0.020 2 802 155 144 LEU CD2 C 25.623 0.000 2 803 155 144 LEU N N 122.272 0.085 1 804 156 145 ASN H H 9.256 0.014 1 805 156 145 ASN C C 174.956 0.000 1 806 156 145 ASN CA C 51.381 0.052 1 807 156 145 ASN CB C 38.588 0.035 1 808 156 145 ASN N N 126.663 0.642 1 809 157 146 VAL H H 8.730 0.009 1 810 157 146 VAL HG1 H 0.670 0.001 2 811 157 146 VAL HG2 H 0.673 0.016 2 812 157 146 VAL C C 174.990 0.000 1 813 157 146 VAL CA C 62.737 0.040 1 814 157 146 VAL CB C 33.901 0.136 1 815 157 146 VAL CG1 C 20.884 0.000 2 816 157 146 VAL CG2 C 21.978 0.022 2 817 157 146 VAL N N 126.547 0.391 1 818 158 147 ASN H H 8.086 0.026 1 819 158 147 ASN C C 174.151 0.000 1 820 158 147 ASN CA C 53.155 0.050 1 821 158 147 ASN CB C 40.955 0.001 1 822 158 147 ASN N N 122.925 0.557 1 823 159 148 GLN H H 8.013 0.010 1 824 159 148 GLN C C 174.146 0.000 1 825 159 148 GLN CA C 54.960 0.038 1 826 159 148 GLN CB C 33.259 0.070 1 827 159 148 GLN N N 118.639 0.612 1 828 160 149 ALA H H 8.277 0.009 1 829 160 149 ALA C C 176.623 0.000 1 830 160 149 ALA CA C 51.336 0.000 1 831 160 149 ALA CB C 20.748 0.029 1 832 160 149 ALA N N 121.359 0.540 1 833 161 150 THR H H 9.101 0.011 1 834 161 150 THR CA C 59.988 0.000 1 835 161 150 THR CB C 69.766 0.000 1 836 161 150 THR N N 115.028 0.487 1 837 162 151 ILE HD1 H 0.577 0.015 1 838 162 151 ILE C C 175.079 0.000 1 839 162 151 ILE CA C 62.025 0.032 1 840 162 151 ILE CB C 39.360 0.005 1 841 162 151 ILE CG1 C 27.177 0.000 1 842 162 151 ILE CD1 C 12.940 0.008 1 843 163 152 PHE H H 9.310 0.013 1 844 163 152 PHE CA C 59.063 0.000 1 845 163 152 PHE CB C 39.535 0.000 1 846 163 152 PHE N N 128.730 0.664 1 847 165 154 ILE HD1 H 0.846 0.015 1 848 165 154 ILE C C 175.305 0.000 1 849 165 154 ILE CA C 60.713 0.082 1 850 165 154 ILE CB C 38.555 0.012 1 851 165 154 ILE CG1 C 26.538 0.000 1 852 165 154 ILE CD1 C 13.415 0.008 1 853 166 155 ASP H H 8.400 0.012 1 854 166 155 ASP C C 175.583 0.000 1 855 166 155 ASP CA C 53.988 0.038 1 856 166 155 ASP CB C 41.109 0.022 1 857 166 155 ASP N N 124.971 0.557 1 858 167 156 GLN H H 8.379 0.011 1 859 167 156 GLN C C 175.699 0.000 1 860 167 156 GLN CA C 55.012 0.023 1 861 167 156 GLN CB C 28.830 0.001 1 862 167 156 GLN N N 122.323 0.553 1 863 168 157 VAL H H 8.097 0.010 1 864 168 157 VAL HG1 H 0.932 0.018 2 865 168 157 VAL HG2 H 0.908 0.016 2 866 168 157 VAL C C 176.586 0.000 1 867 168 157 VAL CA C 62.315 0.048 1 868 168 157 VAL CB C 31.976 0.119 1 869 168 157 VAL CG1 C 20.926 0.025 2 870 168 157 VAL CG2 C 20.772 0.025 2 871 168 157 VAL N N 122.545 0.623 1 872 169 158 GLY H H 8.349 0.004 1 873 169 158 GLY CA C 44.508 0.050 1 874 169 158 GLY N N 112.864 0.486 1 875 171 160 LEU HD1 H 0.500 0.017 2 876 171 160 LEU HD2 H 0.867 0.014 2 877 171 160 LEU C C 177.338 0.000 1 878 171 160 LEU CA C 54.598 0.111 1 879 171 160 LEU CB C 40.893 0.096 1 880 171 160 LEU CG C 25.944 0.054 1 881 171 160 LEU CD1 C 21.229 0.037 2 882 171 160 LEU CD2 C 24.876 0.008 2 883 172 161 SER H H 7.985 0.005 1 884 172 161 SER C C 172.759 0.000 1 885 172 161 SER CA C 57.862 0.030 1 886 172 161 SER CB C 63.116 0.030 1 887 172 161 SER N N 117.418 0.477 1 888 173 162 THR H H 7.922 0.005 1 889 173 162 THR C C 173.571 0.000 1 890 173 162 THR CA C 61.126 0.011 1 891 173 162 THR CB C 69.260 0.051 1 892 173 162 THR N N 116.665 0.453 1 893 174 163 PHE H H 8.618 0.016 1 894 174 163 PHE CA C 54.742 0.000 1 895 174 163 PHE CB C 38.364 0.000 1 896 174 163 PHE N N 125.740 0.544 1 897 175 164 PRO C C 178.235 0.000 1 898 175 164 PRO CA C 61.555 0.000 1 899 175 164 PRO CB C 31.606 0.000 1 900 176 165 PHE H H 9.179 0.013 1 901 176 165 PHE C C 178.361 0.000 1 902 176 165 PHE CA C 59.631 0.000 1 903 176 165 PHE CB C 39.493 0.023 1 904 176 165 PHE N N 119.598 0.585 1 905 177 166 VAL H H 9.408 0.015 1 906 177 166 VAL HG1 H 0.525 0.016 2 907 177 166 VAL HG2 H 0.619 0.019 2 908 177 166 VAL C C 174.922 0.000 1 909 177 166 VAL CA C 62.670 0.009 1 910 177 166 VAL CB C 31.437 0.186 1 911 177 166 VAL CG1 C 19.343 0.020 2 912 177 166 VAL CG2 C 20.948 0.019 2 913 177 166 VAL N N 121.283 0.545 1 914 178 167 TYR H H 6.166 0.017 1 915 178 167 TYR C C 176.839 0.000 1 916 178 167 TYR CA C 56.575 0.035 1 917 178 167 TYR CB C 35.764 0.031 1 918 178 167 TYR N N 116.602 0.651 1 919 179 168 LYS H H 7.554 0.013 1 920 179 168 LYS C C 176.384 0.000 1 921 179 168 LYS CA C 57.540 0.006 1 922 179 168 LYS CB C 31.024 0.029 1 923 179 168 LYS N N 118.114 0.640 1 924 180 169 TYR H H 7.788 0.016 1 925 180 169 TYR C C 174.479 0.000 1 926 180 169 TYR CA C 57.407 0.000 1 927 180 169 TYR CB C 38.020 0.023 1 928 180 169 TYR N N 117.346 0.624 1 929 181 170 LEU H H 6.930 0.012 1 930 181 170 LEU HD1 H 0.854 0.014 2 931 181 170 LEU HD2 H 1.072 0.014 2 932 181 170 LEU CA C 55.386 0.123 1 933 181 170 LEU CB C 42.099 0.081 1 934 181 170 LEU CG C 25.761 0.067 1 935 181 170 LEU CD1 C 22.110 0.010 2 936 181 170 LEU CD2 C 26.493 0.036 2 937 181 170 LEU N N 125.621 0.640 1 stop_ save_