data_6010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High-Resolution NMR Structure of the Conserved Hypothetical Protein TM0979 from Thermotoga maritima ; _BMRB_accession_number 6010 _BMRB_flat_file_name bmr6010.str _Entry_type original _Submission_date 2003-11-19 _Accession_date 2003-11-19 _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 Peti Wolfgang . . 2 Herrmann Torsten . . 3 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 466 "13C chemical shifts" 365 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-03-01 original author . stop_ _Original_release_date 2005-03-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of the conserved hypothetical protein TM0979 from Thermotoga maritima ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15723348 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peti Wolfgang . . 2 Herrmann Torsten . . 3 Zagnitko O. . . 4 Grzechnik S. K. . 5 Wuthrich Kurt . . stop_ _Journal_abbreviation Proteins _Journal_volume 59 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 387 _Page_last 390 _Year 2005 _Details . loop_ _Keyword NMR structure JCSG TM0979 stop_ save_ ################################## # Molecular system description # ################################## save_system_tm0979 _Saveframe_category molecular_system _Mol_system_name tm0979 _Abbreviation_common tm0979 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'tm0979 monomer' $tm0979 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'dsrH protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_tm0979 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TM0979 _Abbreviation_common TM0979 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MALVLVKYGTDHPVEKLKIR SAKAEDKIVLIQNGVFWALE ELETPAKVYAIKDDFLARGY SEEDSKVPLITYSEFIDLLE GEEKFIG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LEU 4 VAL 5 LEU 6 VAL 7 LYS 8 TYR 9 GLY 10 THR 11 ASP 12 HIS 13 PRO 14 VAL 15 GLU 16 LYS 17 LEU 18 LYS 19 ILE 20 ARG 21 SER 22 ALA 23 LYS 24 ALA 25 GLU 26 ASP 27 LYS 28 ILE 29 VAL 30 LEU 31 ILE 32 GLN 33 ASN 34 GLY 35 VAL 36 PHE 37 TRP 38 ALA 39 LEU 40 GLU 41 GLU 42 LEU 43 GLU 44 THR 45 PRO 46 ALA 47 LYS 48 VAL 49 TYR 50 ALA 51 ILE 52 LYS 53 ASP 54 ASP 55 PHE 56 LEU 57 ALA 58 ARG 59 GLY 60 TYR 61 SER 62 GLU 63 GLU 64 ASP 65 SER 66 LYS 67 VAL 68 PRO 69 LEU 70 ILE 71 THR 72 TYR 73 SER 74 GLU 75 PHE 76 ILE 77 ASP 78 LEU 79 LEU 80 GLU 81 GLY 82 GLU 83 GLU 84 LYS 85 PHE 86 ILE 87 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 6324 TM0979 100.00 107 100.00 100.00 2.96e-54 PDB 1RHX "High-Resolution Nmr Structure Of A Putative Sulfur Transferase (Tm0979) From Thermotoga Maritima" 100.00 87 100.00 100.00 6.73e-54 PDB 1X9A "Solution Nmr Structure Of Protein Tm0979 From Thermotoga Maritima. Ontario Center For Structural Proteomics Target Tm0979_1_87;" 100.00 107 100.00 100.00 2.96e-54 GB AAD36058 "conserved hypothetical protein [Thermotoga maritima MSB8]" 100.00 87 100.00 100.00 6.73e-54 GB AAZ04321 "ACR [Thermotoga sp. RQ2]" 100.00 87 97.70 97.70 1.54e-52 GB ABQ47763 "DsrH family protein [Thermotoga petrophila RKU-1]" 100.00 87 97.70 97.70 1.54e-52 GB ACB10146 "DsrH family protein [Thermotoga sp. RQ2]" 100.00 87 97.70 97.70 1.54e-52 GB ACM23775 "DsrH family protein [Thermotoga neapolitana DSM 4359]" 100.00 87 100.00 100.00 6.73e-54 REF NP_228787 "hypothetical protein TM0979 [Thermotoga maritima MSB8]" 100.00 87 100.00 100.00 6.73e-54 REF WP_004080586 "MULTISPECIES: DsrH family protein [Thermotoga]" 100.00 87 100.00 100.00 6.73e-54 REF WP_011944167 "MULTISPECIES: DsrH family protein [Thermotoga]" 100.00 87 97.70 97.70 1.54e-52 REF YP_001245339 "DsrH family protein [Thermotoga petrophila RKU-1]" 100.00 87 97.70 97.70 1.54e-52 REF YP_001739829 "DsrH family protein [Thermotoga sp. RQ2]" 100.00 87 97.70 97.70 1.54e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tm0979 'Thermotoga maritima' 2336 Eubacteria . Thermotoga maritima 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 $tm0979 '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 $tm0979 . mM 2 10 '[U-13C; U-15N]' 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 $tm0979 . mM 2 10 [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HBHACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label . save_ save_13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.0 0.2 na temperature 313 0.2 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_tm0979_chemical_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N HSQC' HNCACB CBCACONH HCCH-TOCSY HBHACONH HNCO '15N NOESY' '13C NOESY' stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'tm0979 monomer' _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 . 2 ALA CA C 51.698 0.04 . 2 . 2 ALA HA H 4.344 0.02 . 3 . 2 ALA HB H 1.483 0.02 . 4 . 2 ALA CB C 19.714 0.04 . 5 . 2 ALA C C 172.922 0.04 . 6 . 3 LEU N N 123.069 0.03 . 7 . 3 LEU H H 8.619 0.02 . 8 . 3 LEU CA C 53.745 0.04 . 9 . 3 LEU HA H 5.239 0.02 . 10 . 3 LEU CB C 43.254 0.04 . 11 . 3 LEU HB2 H 1.962 0.02 . 12 . 3 LEU HB3 H 1.500 0.02 . 13 . 3 LEU CG C 27.646 0.04 . 14 . 3 LEU HG H 1.635 0.02 . 15 . 3 LEU HD1 H 0.905 0.02 . 16 . 3 LEU HD2 H 0.906 0.02 . 17 . 3 LEU CD1 C 25.599 0.04 . 18 . 3 LEU CD2 C 25.599 0.04 . 19 . 3 LEU C C 174.887 0.04 . 20 . 4 VAL N N 128.980 0.03 . 21 . 4 VAL H H 9.373 0.02 . 22 . 4 VAL CA C 61.165 0.04 . 23 . 4 VAL HA H 4.465 0.02 . 24 . 4 VAL CB C 33.275 0.04 . 25 . 4 VAL HB H 2.082 0.02 . 26 . 4 VAL HG1 H 0.813 0.02 . 27 . 4 VAL HG2 H 0.859 0.02 . 28 . 4 VAL CG1 C 20.738 0.04 . 29 . 4 VAL CG2 C 19.970 0.04 . 30 . 4 VAL C C 174.071 0.04 . 31 . 5 LEU N N 127.475 0.03 . 32 . 5 LEU H H 8.856 0.02 . 33 . 5 LEU CA C 53.489 0.04 . 34 . 5 LEU HA H 5.120 0.02 . 35 . 5 LEU CB C 43.254 0.04 . 36 . 5 LEU HB2 H 1.845 0.02 . 37 . 5 LEU HB3 H 1.349 0.02 . 38 . 5 LEU CG C 27.135 0.04 . 39 . 5 LEU HG H 1.697 0.02 . 40 . 5 LEU HD1 H 0.937 0.02 . 41 . 5 LEU HD2 H 0.938 0.02 . 42 . 5 LEU CD1 C 25.343 0.04 . 43 . 5 LEU CD2 C 25.343 0.04 . 44 . 5 LEU C C 176.398 0.04 . 45 . 6 VAL N N 126.364 0.03 . 46 . 6 VAL H H 8.577 0.02 . 47 . 6 VAL CA C 61.677 0.04 . 48 . 6 VAL HA H 4.406 0.02 . 49 . 6 VAL CB C 33.787 0.04 . 50 . 6 VAL HB H 2.070 0.02 . 51 . 6 VAL HG1 H 1.159 0.02 . 52 . 6 VAL HG2 H 0.713 0.02 . 53 . 6 VAL CG1 C 21.250 0.04 . 54 . 6 VAL CG2 C 20.482 0.04 . 55 . 6 VAL C C 174.699 0.04 . 56 . 7 LYS N N 125.298 0.03 . 57 . 7 LYS H H 8.905 0.02 . 58 . 7 LYS CA C 55.024 0.04 . 59 . 7 LYS HA H 5.292 0.02 . 60 . 7 LYS CB C 34.811 0.04 . 61 . 7 LYS HB2 H 1.492 0.02 . 62 . 7 LYS HB3 H 1.266 0.02 . 63 . 7 LYS CG C 23.552 0.04 . 64 . 7 LYS HG2 H 1.064 0.02 . 65 . 7 LYS HG3 H 0.597 0.02 . 66 . 7 LYS CD C 29.693 0.04 . 67 . 7 LYS HD2 H 1.498 0.02 . 68 . 7 LYS CE C 41.719 0.04 . 69 . 7 LYS HE2 H 2.815 0.02 . 70 . 7 LYS C C 174.646 0.04 . 71 . 8 TYR N N 119.120 0.03 . 72 . 8 TYR H H 7.802 0.02 . 73 . 8 TYR CA C 56.048 0.04 . 74 . 8 TYR HA H 4.959 0.02 . 75 . 8 TYR CB C 40.951 0.04 . 76 . 8 TYR HB2 H 2.859 0.02 . 77 . 8 TYR HB3 H 2.809 0.02 . 78 . 8 TYR HD1 H 7.158 0.02 . 79 . 8 TYR HE1 H 6.914 0.02 . 80 . 8 TYR C C 175.382 0.04 . 81 . 9 GLY N N 106.703 0.03 . 82 . 9 GLY H H 8.889 0.02 . 83 . 9 GLY CA C 44.789 0.04 . 84 . 9 GLY HA2 H 4.375 0.02 . 85 . 9 GLY HA3 H 3.993 0.02 . 86 . 9 GLY C C 175.355 0.04 . 87 . 10 THR N N 107.268 0.03 . 88 . 10 THR H H 7.349 0.02 . 89 . 10 THR CA C 62.444 0.04 . 90 . 10 THR HA H 3.448 0.02 . 91 . 10 THR CB C 67.562 0.04 . 92 . 10 THR HB H 3.844 0.02 . 93 . 10 THR HG2 H -0.007 0.02 . 94 . 10 THR CG2 C 20.226 0.04 . 95 . 10 THR C C 174.646 0.04 . 96 . 11 ASP N N 118.598 0.03 . 97 . 11 ASP H H 8.603 0.02 . 98 . 11 ASP CA C 53.233 0.04 . 99 . 11 ASP HA H 4.609 0.02 . 100 . 11 ASP CB C 39.160 0.04 . 101 . 11 ASP HB2 H 2.974 0.02 . 102 . 11 ASP HB3 H 2.711 0.02 . 103 . 11 ASP C C 175.622 0.04 . 104 . 12 HIS N N 120.825 0.03 . 105 . 12 HIS H H 8.361 0.02 . 106 . 12 HIS CA C 54.512 0.04 . 107 . 12 HIS HA H 5.261 0.02 . 108 . 12 HIS CB C 30.333 0.04 . 109 . 12 HIS HB2 H 1.750 0.02 . 110 . 12 HIS HD2 H 7.209 0.02 . 111 . 12 HIS HE1 H 8.225 0.02 . 112 . 13 PRO CD C 50.930 0.04 . 113 . 13 PRO CA C 65.259 0.04 . 114 . 13 PRO HA H 4.566 0.02 . 115 . 13 PRO CB C 31.996 0.04 . 116 . 13 PRO HB2 H 2.615 0.02 . 117 . 13 PRO HB3 H 2.167 0.02 . 118 . 13 PRO CG C 27.135 0.04 . 119 . 13 PRO HG2 H 2.158 0.02 . 120 . 13 PRO HD2 H 3.776 0.02 . 121 . 13 PRO C C 178.887 0.04 . 122 . 14 VAL N N 118.727 0.03 . 123 . 14 VAL H H 8.472 0.02 . 124 . 14 VAL CA C 65.003 0.04 . 125 . 14 VAL HA H 4.042 0.02 . 126 . 14 VAL CB C 30.973 0.04 . 127 . 14 VAL HB H 2.377 0.02 . 128 . 14 VAL HG1 H 1.131 0.02 . 129 . 14 VAL HG2 H 1.196 0.02 . 130 . 14 VAL CG1 C 20.994 0.04 . 131 . 14 VAL CG2 C 22.017 0.04 . 132 . 14 VAL C C 177.990 0.04 . 133 . 15 GLU N N 119.953 0.03 . 134 . 15 GLU H H 8.372 0.02 . 135 . 15 GLU CA C 57.839 0.04 . 136 . 15 GLU HA H 4.719 0.02 . 137 . 15 GLU CB C 28.670 0.04 . 138 . 15 GLU HB2 H 2.208 0.02 . 139 . 15 GLU HB3 H 2.123 0.02 . 140 . 15 GLU CG C 35.578 0.04 . 141 . 15 GLU HG2 H 2.943 0.02 . 142 . 15 GLU HG3 H 2.813 0.02 . 143 . 15 GLU C C 178.673 0.04 . 144 . 16 LYS N N 116.943 0.03 . 145 . 16 LYS H H 7.211 0.02 . 146 . 16 LYS CA C 59.374 0.04 . 147 . 16 LYS HA H 3.414 0.02 . 148 . 16 LYS CB C 32.252 0.04 . 149 . 16 LYS HB2 H 1.949 0.02 . 150 . 16 LYS CG C 25.343 0.04 . 151 . 16 LYS HG2 H 1.492 0.02 . 152 . 16 LYS HG3 H 1.426 0.02 . 153 . 16 LYS CD C 29.437 0.04 . 154 . 16 LYS HD2 H 1.942 0.02 . 155 . 16 LYS CE C 42.231 0.04 . 156 . 16 LYS HE2 H 3.176 0.02 . 157 . 16 LYS C C 178.418 0.04 . 158 . 17 LEU N N 118.510 0.03 . 159 . 17 LEU H H 7.265 0.02 . 160 . 17 LEU CA C 57.327 0.04 . 161 . 17 LEU HA H 4.118 0.02 . 162 . 17 LEU CB C 40.951 0.04 . 163 . 17 LEU HB2 H 1.938 0.02 . 164 . 17 LEU HB3 H 1.851 0.02 . 165 . 17 LEU CG C 26.879 0.04 . 166 . 17 LEU HG H 1.783 0.02 . 167 . 17 LEU HD1 H 0.975 0.02 . 168 . 17 LEU HD2 H 1.033 0.02 . 169 . 17 LEU CD1 C 23.808 0.04 . 170 . 17 LEU CD2 C 24.320 0.04 . 171 . 17 LEU C C 179.836 0.04 . 172 . 18 LYS N N 121.959 0.03 . 173 . 18 LYS H H 7.837 0.02 . 174 . 18 LYS CA C 59.374 0.04 . 175 . 18 LYS HA H 3.879 0.02 . 176 . 18 LYS CB C 28.414 0.04 . 177 . 18 LYS HB2 H 1.799 0.02 . 178 . 18 LYS HB3 H 1.562 0.02 . 179 . 18 LYS CD C 29.949 0.04 . 180 . 18 LYS HD2 H 1.787 0.02 . 181 . 18 LYS CE C 41.207 0.04 . 182 . 18 LYS HE2 H 2.874 0.02 . 183 . 18 LYS C C 178.780 0.04 . 184 . 19 ILE N N 118.152 0.03 . 185 . 19 ILE H H 7.752 0.02 . 186 . 19 ILE CA C 64.747 0.04 . 187 . 19 ILE HA H 3.486 0.02 . 188 . 19 ILE CB C 38.137 0.04 . 189 . 19 ILE HB H 1.646 0.02 . 190 . 19 ILE HG2 H 0.761 0.02 . 191 . 19 ILE CG2 C 16.900 0.04 . 192 . 19 ILE CG1 C 29.437 0.04 . 193 . 19 ILE HG12 H 1.594 0.02 . 194 . 19 ILE HG13 H 0.606 0.02 . 195 . 19 ILE HD1 H 0.000 0.02 . 196 . 19 ILE CD1 C 12.038 0.04 . 197 . 19 ILE C C 178.244 0.04 . 198 . 20 ARG N N 118.535 0.03 . 199 . 20 ARG H H 8.193 0.02 . 200 . 20 ARG CA C 58.606 0.04 . 201 . 20 ARG HA H 4.337 0.02 . 202 . 20 ARG CB C 30.461 0.04 . 203 . 20 ARG HB2 H 2.044 0.02 . 204 . 20 ARG CG C 27.390 0.04 . 205 . 20 ARG HG2 H 1.908 0.02 . 206 . 20 ARG CD C 43.510 0.04 . 207 . 20 ARG HD2 H 3.341 0.02 . 208 . 20 ARG HD3 H 3.274 0.02 . 209 . 20 ARG C C 177.214 0.04 . 210 . 21 SER N N 111.057 0.03 . 211 . 21 SER H H 7.670 0.02 . 212 . 21 SER CA C 58.606 0.04 . 213 . 21 SER HA H 4.559 0.02 . 214 . 21 SER CB C 63.980 0.04 . 215 . 21 SER HB2 H 4.049 0.02 . 216 . 21 SER C C 173.442 0.04 . 217 . 22 ALA N N 125.450 0.03 . 218 . 22 ALA H H 7.042 0.02 . 219 . 22 ALA CA C 52.465 0.04 . 220 . 22 ALA HA H 4.343 0.02 . 221 . 22 ALA HB H 1.523 0.02 . 222 . 22 ALA CB C 19.458 0.04 . 223 . 22 ALA C C 175.582 0.04 . 224 . 23 LYS N N 119.425 0.03 . 225 . 23 LYS H H 9.032 0.02 . 226 . 23 LYS CA C 54.512 0.04 . 227 . 23 LYS HA H 4.538 0.02 . 228 . 23 LYS CB C 34.043 0.04 . 229 . 23 LYS HB2 H 2.172 0.02 . 230 . 23 LYS HB3 H 1.694 0.02 . 231 . 23 LYS CG C 24.832 0.04 . 232 . 23 LYS HG2 H 1.619 0.02 . 233 . 23 LYS CD C 28.670 0.04 . 234 . 23 LYS HD2 H 1.802 0.02 . 235 . 23 LYS CE C 42.231 0.04 . 236 . 23 LYS HE2 H 3.171 0.02 . 237 . 23 LYS C C 177.709 0.04 . 238 . 24 ALA N N 121.412 0.03 . 239 . 24 ALA H H 8.653 0.02 . 240 . 24 ALA CA C 54.768 0.04 . 241 . 24 ALA HA H 3.898 0.02 . 242 . 24 ALA HB H 1.495 0.02 . 243 . 24 ALA CB C 18.179 0.04 . 244 . 24 ALA C C 178.459 0.04 . 245 . 25 GLU N N 112.026 0.03 . 246 . 25 GLU H H 8.285 0.02 . 247 . 25 GLU CA C 56.815 0.04 . 248 . 25 GLU HA H 4.410 0.02 . 249 . 25 GLU CB C 28.926 0.04 . 250 . 25 GLU HB2 H 2.196 0.02 . 251 . 25 GLU HB3 H 2.162 0.02 . 252 . 25 GLU CG C 36.090 0.04 . 253 . 25 GLU HG2 H 2.355 0.02 . 254 . 25 GLU C C 176.438 0.04 . 255 . 26 ASP N N 121.929 0.03 . 256 . 26 ASP H H 8.025 0.02 . 257 . 26 ASP CA C 54.768 0.04 . 258 . 26 ASP HA H 5.132 0.02 . 259 . 26 ASP CB C 41.975 0.04 . 260 . 26 ASP HB2 H 3.132 0.02 . 261 . 26 ASP HB3 H 2.622 0.02 . 262 . 26 ASP C C 175.395 0.04 . 263 . 27 LYS N N 118.630 0.03 . 264 . 27 LYS H H 8.452 0.02 . 265 . 27 LYS CA C 54.768 0.04 . 266 . 27 LYS HA H 5.297 0.02 . 267 . 27 LYS CB C 35.066 0.04 . 268 . 27 LYS HB2 H 1.494 0.02 . 269 . 27 LYS HB3 H 1.266 0.02 . 270 . 27 LYS CG C 23.808 0.04 . 271 . 27 LYS HG2 H 1.067 0.02 . 272 . 27 LYS HG3 H 0.598 0.02 . 273 . 27 LYS CD C 29.693 0.04 . 274 . 27 LYS HD2 H 1.498 0.02 . 275 . 27 LYS CE C 41.719 0.04 . 276 . 27 LYS HE2 H 2.818 0.02 . 277 . 27 LYS C C 174.258 0.04 . 278 . 28 ILE N N 124.385 0.03 . 279 . 28 ILE H H 9.416 0.02 . 280 . 28 ILE CA C 59.118 0.04 . 281 . 28 ILE HA H 5.122 0.02 . 282 . 28 ILE CB C 38.649 0.04 . 283 . 28 ILE HB H 1.918 0.02 . 284 . 28 ILE HG2 H 0.768 0.02 . 285 . 28 ILE CG2 C 17.667 0.04 . 286 . 28 ILE CG1 C 26.623 0.04 . 287 . 28 ILE HG12 H 1.474 0.02 . 288 . 28 ILE HD1 H 0.812 0.02 . 289 . 28 ILE CD1 C 15.109 0.04 . 290 . 28 ILE C C 175.008 0.04 . 291 . 29 VAL N N 126.021 0.03 . 292 . 29 VAL H H 9.067 0.02 . 293 . 29 VAL CA C 60.653 0.04 . 294 . 29 VAL HA H 4.859 0.02 . 295 . 29 VAL CB C 33.275 0.04 . 296 . 29 VAL HB H 1.924 0.02 . 297 . 29 VAL HG1 H 0.914 0.02 . 298 . 29 VAL HG2 H 0.632 0.02 . 299 . 29 VAL CG1 C 21.505 0.04 . 300 . 29 VAL CG2 C 20.994 0.04 . 301 . 29 VAL C C 173.683 0.04 . 302 . 30 LEU N N 127.276 0.03 . 303 . 30 LEU H H 9.155 0.02 . 304 . 30 LEU CA C 53.233 0.04 . 305 . 30 LEU HA H 4.865 0.02 . 306 . 30 LEU CB C 40.184 0.04 . 307 . 30 LEU HB2 H 1.863 0.02 . 308 . 30 LEU HB3 H 1.176 0.02 . 309 . 30 LEU CG C 25.855 0.04 . 310 . 30 LEU HG H 1.882 0.02 . 311 . 30 LEU HD1 H 0.867 0.02 . 312 . 30 LEU HD2 H 0.798 0.02 . 313 . 30 LEU CD1 C 26.367 0.04 . 314 . 30 LEU CD2 C 21.761 0.04 . 315 . 30 LEU C C 174.713 0.04 . 316 . 31 ILE N N 119.895 0.03 . 317 . 31 ILE H H 8.684 0.02 . 318 . 31 ILE CA C 59.118 0.04 . 319 . 31 ILE HA H 4.528 0.02 . 320 . 31 ILE CB C 42.487 0.04 . 321 . 31 ILE HB H 1.618 0.02 . 322 . 31 ILE HG2 H 0.764 0.02 . 323 . 31 ILE CG2 C 17.156 0.04 . 324 . 31 ILE CG1 C 27.390 0.04 . 325 . 31 ILE HG12 H 1.446 0.02 . 326 . 31 ILE HG13 H 0.959 0.02 . 327 . 31 ILE HD1 H 0.755 0.02 . 328 . 31 ILE CD1 C 15.109 0.04 . 329 . 31 ILE C C 173.589 0.04 . 330 . 32 GLN N N 122.262 0.03 . 331 . 32 GLN H H 9.892 0.02 . 332 . 32 GLN CA C 57.327 0.04 . 333 . 32 GLN HA H 3.444 0.02 . 334 . 32 GLN CB C 25.599 0.04 . 335 . 32 GLN HB2 H 2.417 0.02 . 336 . 32 GLN HB3 H 2.234 0.02 . 337 . 32 GLN CG C 34.043 0.04 . 338 . 32 GLN HG2 H 2.570 0.02 . 339 . 32 GLN HG3 H 2.409 0.02 . 340 . 32 GLN NE2 N 111.241 0.03 . 341 . 32 GLN HE21 H 7.632 0.02 . 342 . 32 GLN HE22 H 7.103 0.02 . 343 . 32 GLN C C 176.465 0.04 . 344 . 33 ASN N N 119.076 0.03 . 345 . 33 ASN H H 7.574 0.02 . 346 . 33 ASN CA C 55.024 0.04 . 347 . 33 ASN HA H 4.538 0.02 . 348 . 33 ASN CB C 37.625 0.04 . 349 . 33 ASN HB2 H 3.374 0.02 . 350 . 33 ASN HB3 H 3.207 0.02 . 351 . 33 ASN ND2 N 114.558 0.03 . 352 . 33 ASN HD21 H 8.056 0.02 . 353 . 33 ASN HD22 H 7.437 0.02 . 354 . 33 ASN C C 175.569 0.04 . 355 . 34 GLY N N 110.321 0.03 . 356 . 34 GLY H H 9.002 0.02 . 357 . 34 GLY CA C 46.325 0.04 . 358 . 34 GLY HA2 H 4.327 0.02 . 359 . 34 GLY HA3 H 4.075 0.02 . 360 . 34 GLY C C 176.652 0.04 . 361 . 35 VAL N N 110.439 0.03 . 362 . 35 VAL H H 7.487 0.02 . 363 . 35 VAL CA C 64.235 0.04 . 364 . 35 VAL HA H 4.048 0.02 . 365 . 35 VAL CB C 30.461 0.04 . 366 . 35 VAL HB H 2.497 0.02 . 367 . 35 VAL HG1 H 0.842 0.02 . 368 . 35 VAL HG2 H 1.127 0.02 . 369 . 35 VAL CG1 C 17.667 0.04 . 370 . 35 VAL CG2 C 20.738 0.04 . 371 . 35 VAL C C 177.214 0.04 . 372 . 36 PHE N N 119.676 0.03 . 373 . 36 PHE H H 7.733 0.02 . 374 . 36 PHE CA C 61.421 0.04 . 375 . 36 PHE HA H 4.393 0.02 . 376 . 36 PHE CB C 38.649 0.04 . 377 . 36 PHE HB2 H 3.282 0.02 . 378 . 36 PHE HB3 H 2.814 0.02 . 379 . 36 PHE HD1 H 7.729 0.02 . 380 . 36 PHE HE1 H 7.697 0.02 . 381 . 36 PHE C C 178.699 0.04 . 382 . 37 TRP N N 118.406 0.03 . 383 . 37 TRP H H 8.199 0.02 . 384 . 37 TRP CA C 59.630 0.04 . 385 . 37 TRP HA H 4.308 0.02 . 386 . 37 TRP CB C 28.414 0.04 . 387 . 37 TRP HB2 H 3.470 0.02 . 388 . 37 TRP NE1 N 127.851 0.03 . 389 . 37 TRP HD1 H 8.119 0.02 . 390 . 37 TRP HE3 H 7.589 0.02 . 391 . 37 TRP HE1 H 9.693 0.02 . 392 . 37 TRP HZ3 H 7.228 0.02 . 393 . 37 TRP HZ2 H 7.525 0.02 . 394 . 37 TRP HH2 H 7.245 0.02 . 395 . 37 TRP C C 176.398 0.04 . 396 . 38 ALA N N 119.101 0.03 . 397 . 38 ALA H H 7.887 0.02 . 398 . 38 ALA CA C 53.233 0.04 . 399 . 38 ALA HA H 4.069 0.02 . 400 . 38 ALA HB H 1.357 0.02 . 401 . 38 ALA CB C 18.435 0.04 . 402 . 38 ALA C C 175.863 0.04 . 403 . 39 LEU N N 114.399 0.03 . 404 . 39 LEU H H 6.955 0.02 . 405 . 39 LEU CA C 55.024 0.04 . 406 . 39 LEU HA H 4.515 0.02 . 407 . 39 LEU CB C 42.487 0.04 . 408 . 39 LEU HB2 H 1.887 0.02 . 409 . 39 LEU CG C 27.646 0.04 . 410 . 39 LEU HG H 1.622 0.02 . 411 . 39 LEU HD1 H 0.822 0.02 . 412 . 39 LEU HD2 H 0.747 0.02 . 413 . 39 LEU CD1 C 25.343 0.04 . 414 . 39 LEU CD2 C 24.832 0.04 . 415 . 39 LEU C C 177.335 0.04 . 416 . 40 GLU N N 118.346 0.03 . 417 . 40 GLU H H 7.595 0.02 . 418 . 40 GLU CA C 54.257 0.04 . 419 . 40 GLU HA H 4.585 0.02 . 420 . 40 GLU CB C 32.252 0.04 . 421 . 40 GLU HB2 H 2.262 0.02 . 422 . 40 GLU CG C 35.834 0.04 . 423 . 40 GLU HG2 H 2.342 0.02 . 424 . 40 GLU C C 174.472 0.04 . 425 . 41 GLU N N 119.598 0.03 . 426 . 41 GLU H H 8.555 0.02 . 427 . 41 GLU CA C 56.048 0.04 . 428 . 41 GLU HA H 4.390 0.02 . 429 . 41 GLU CB C 28.926 0.04 . 430 . 41 GLU HB2 H 2.105 0.02 . 431 . 41 GLU HB3 H 2.033 0.02 . 432 . 41 GLU CG C 36.090 0.04 . 433 . 41 GLU HG2 H 2.352 0.02 . 434 . 41 GLU C C 176.398 0.04 . 435 . 42 LEU N N 127.000 0.03 . 436 . 42 LEU H H 8.495 0.02 . 437 . 42 LEU CA C 54.512 0.04 . 438 . 42 LEU HA H 4.514 0.02 . 439 . 42 LEU CB C 43.254 0.04 . 440 . 42 LEU HB2 H 1.624 0.02 . 441 . 42 LEU HB3 H 1.163 0.02 . 442 . 42 LEU CG C 27.902 0.04 . 443 . 42 LEU HG H 1.612 0.02 . 444 . 42 LEU HD1 H 0.943 0.02 . 445 . 42 LEU HD2 H 1.118 0.02 . 446 . 42 LEU CD1 C 25.855 0.04 . 447 . 42 LEU CD2 C 23.552 0.04 . 448 . 42 LEU C C 176.318 0.04 . 449 . 43 GLU N N 123.245 0.03 . 450 . 43 GLU H H 8.513 0.02 . 451 . 43 GLU CA C 55.280 0.04 . 452 . 43 GLU HA H 4.420 0.02 . 453 . 43 GLU CB C 28.926 0.04 . 454 . 43 GLU HB2 H 2.095 0.02 . 455 . 43 GLU HB3 H 2.007 0.02 . 456 . 43 GLU CG C 36.090 0.04 . 457 . 43 GLU HG2 H 2.272 0.02 . 458 . 43 GLU HG3 H 2.218 0.02 . 459 . 43 GLU C C 174.231 0.04 . 460 . 44 THR N N 118.594 0.03 . 461 . 44 THR H H 7.623 0.02 . 462 . 44 THR CA C 57.327 0.04 . 463 . 44 THR HA H 5.069 0.02 . 464 . 44 THR CB C 69.353 0.04 . 465 . 44 THR HB H 4.176 0.02 . 466 . 44 THR HG2 H 0.935 0.02 . 467 . 44 THR CG2 C 18.691 0.04 . 468 . 45 PRO CD C 51.442 0.04 . 469 . 45 PRO CA C 62.444 0.04 . 470 . 45 PRO HA H 4.760 0.02 . 471 . 45 PRO CB C 32.252 0.04 . 472 . 45 PRO HB2 H 2.345 0.02 . 473 . 45 PRO HB3 H 1.820 0.02 . 474 . 45 PRO CG C 26.623 0.04 . 475 . 45 PRO HG2 H 2.146 0.02 . 476 . 45 PRO HG3 H 1.834 0.02 . 477 . 45 PRO HD2 H 4.074 0.02 . 478 . 45 PRO HD3 H 3.813 0.02 . 479 . 45 PRO C C 176.452 0.04 . 480 . 46 ALA N N 123.317 0.03 . 481 . 46 ALA H H 7.452 0.02 . 482 . 46 ALA CA C 51.954 0.04 . 483 . 46 ALA HA H 4.433 0.02 . 484 . 46 ALA HB H 1.300 0.02 . 485 . 46 ALA CB C 20.226 0.04 . 486 . 46 ALA C C 176.438 0.04 . 487 . 47 LYS N N 118.182 0.03 . 488 . 47 LYS H H 7.372 0.02 . 489 . 47 LYS CA C 56.048 0.04 . 490 . 47 LYS HA H 4.240 0.02 . 491 . 47 LYS CB C 33.275 0.04 . 492 . 47 LYS HB2 H 1.852 0.02 . 493 . 47 LYS HB3 H 1.779 0.02 . 494 . 47 LYS CG C 25.088 0.04 . 495 . 47 LYS HG2 H 1.662 0.02 . 496 . 47 LYS HG3 H 1.619 0.02 . 497 . 47 LYS CD C 28.670 0.04 . 498 . 47 LYS HD2 H 1.838 0.02 . 499 . 47 LYS HD3 H 1.754 0.02 . 500 . 47 LYS CE C 42.487 0.04 . 501 . 47 LYS HE2 H 3.108 0.02 . 502 . 47 LYS C C 174.686 0.04 . 503 . 48 VAL N N 121.913 0.03 . 504 . 48 VAL H H 7.367 0.02 . 505 . 48 VAL CA C 60.397 0.04 . 506 . 48 VAL HA H 4.983 0.02 . 507 . 48 VAL CB C 33.531 0.04 . 508 . 48 VAL HB H 1.736 0.02 . 509 . 48 VAL HG1 H 0.791 0.02 . 510 . 48 VAL HG2 H 0.791 0.02 . 511 . 48 VAL CG1 C 21.761 0.04 . 512 . 48 VAL CG2 C 21.761 0.04 . 513 . 48 VAL C C 173.683 0.04 . 514 . 49 TYR N N 122.667 0.03 . 515 . 49 TYR H H 8.915 0.02 . 516 . 49 TYR CA C 55.280 0.04 . 517 . 49 TYR HA H 5.123 0.02 . 518 . 49 TYR CB C 43.254 0.04 . 519 . 49 TYR HB2 H 2.958 0.02 . 520 . 49 TYR HB3 H 2.543 0.02 . 521 . 49 TYR HD1 H 6.989 0.02 . 522 . 49 TYR HE1 H 6.642 0.02 . 523 . 49 TYR C C 174.472 0.04 . 524 . 50 ALA N N 120.967 0.03 . 525 . 50 ALA H H 8.710 0.02 . 526 . 50 ALA CA C 49.395 0.04 . 527 . 50 ALA HA H 5.429 0.02 . 528 . 50 ALA HB H 1.079 0.02 . 529 . 50 ALA CB C 21.505 0.04 . 530 . 50 ALA C C 175.903 0.04 . 531 . 51 ILE N N 120.980 0.03 . 532 . 51 ILE H H 7.790 0.02 . 533 . 51 ILE CA C 59.118 0.04 . 534 . 51 ILE HA H 4.185 0.02 . 535 . 51 ILE CB C 35.066 0.04 . 536 . 51 ILE HB H 2.090 0.02 . 537 . 51 ILE HG2 H 0.551 0.02 . 538 . 51 ILE CG2 C 17.156 0.04 . 539 . 51 ILE CG1 C 26.111 0.04 . 540 . 51 ILE HG12 H 1.430 0.02 . 541 . 51 ILE HG13 H 1.092 0.02 . 542 . 51 ILE HD1 H 0.114 0.02 . 543 . 51 ILE CD1 C 7.944 0.04 . 544 . 51 ILE C C 176.760 0.04 . 545 . 52 LYS N N 132.536 0.03 . 546 . 52 LYS H H 9.505 0.02 . 547 . 52 LYS CA C 60.653 0.04 . 548 . 52 LYS HA H 3.848 0.02 . 549 . 52 LYS CB C 33.019 0.04 . 550 . 52 LYS HB2 H 1.793 0.02 . 551 . 52 LYS HB3 H 1.552 0.02 . 552 . 52 LYS CG C 24.832 0.04 . 553 . 52 LYS HG2 H 1.579 0.02 . 554 . 52 LYS HG3 H 1.329 0.02 . 555 . 52 LYS CD C 29.693 0.04 . 556 . 52 LYS HD2 H 1.742 0.02 . 557 . 52 LYS CE C 41.975 0.04 . 558 . 52 LYS HE2 H 2.942 0.02 . 559 . 52 LYS C C 177.749 0.04 . 560 . 53 ASP N N 115.694 0.03 . 561 . 53 ASP H H 9.076 0.02 . 562 . 53 ASP CA C 57.327 0.04 . 563 . 53 ASP HA H 4.333 0.02 . 564 . 53 ASP CB C 39.928 0.04 . 565 . 53 ASP HB2 H 2.836 0.02 . 566 . 53 ASP HB3 H 2.469 0.02 . 567 . 53 ASP C C 178.485 0.04 . 568 . 54 ASP N N 117.247 0.03 . 569 . 54 ASP H H 6.726 0.02 . 570 . 54 ASP CA C 56.559 0.04 . 571 . 54 ASP HA H 4.478 0.02 . 572 . 54 ASP CB C 40.951 0.04 . 573 . 54 ASP HB2 H 2.690 0.02 . 574 . 54 ASP C C 177.576 0.04 . 575 . 55 PHE N N 123.932 0.03 . 576 . 55 PHE H H 7.966 0.02 . 577 . 55 PHE CA C 62.188 0.04 . 578 . 55 PHE HA H 4.222 0.02 . 579 . 55 PHE CB C 40.696 0.04 . 580 . 55 PHE HB2 H 3.207 0.02 . 581 . 55 PHE HB3 H 2.828 0.02 . 582 . 55 PHE HD1 H 6.874 0.02 . 583 . 55 PHE HE1 H 7.208 0.02 . 584 . 55 PHE HZ H 6.680 0.02 . 585 . 55 PHE C C 176.760 0.04 . 586 . 56 LEU N N 117.553 0.03 . 587 . 56 LEU H H 8.614 0.02 . 588 . 56 LEU CA C 57.071 0.04 . 589 . 56 LEU HA H 4.447 0.02 . 590 . 56 LEU CB C 40.440 0.04 . 591 . 56 LEU HB2 H 1.866 0.02 . 592 . 56 LEU HB3 H 1.762 0.02 . 593 . 56 LEU CG C 27.646 0.04 . 594 . 56 LEU HG H 2.154 0.02 . 595 . 56 LEU HD1 H 1.071 0.02 . 596 . 56 LEU HD2 H 1.072 0.02 . 597 . 56 LEU CD1 C 23.041 0.04 . 598 . 56 LEU CD2 C 25.343 0.04 . 599 . 56 LEU C C 181.749 0.04 . 600 . 57 ALA N N 120.608 0.03 . 601 . 57 ALA H H 7.916 0.02 . 602 . 57 ALA CA C 54.257 0.04 . 603 . 57 ALA HA H 4.300 0.02 . 604 . 57 ALA HB H 1.664 0.02 . 605 . 57 ALA CB C 18.435 0.04 . 606 . 57 ALA C C 179.141 0.04 . 607 . 58 ARG N N 115.364 0.03 . 608 . 58 ARG H H 6.972 0.02 . 609 . 58 ARG CA C 56.048 0.04 . 610 . 58 ARG HA H 4.297 0.02 . 611 . 58 ARG CB C 28.414 0.04 . 612 . 58 ARG HB2 H 2.281 0.02 . 613 . 58 ARG HB3 H 1.312 0.02 . 614 . 58 ARG CG C 28.158 0.04 . 615 . 58 ARG HG2 H 1.657 0.02 . 616 . 58 ARG CD C 42.742 0.04 . 617 . 58 ARG HD2 H 2.882 0.02 . 618 . 58 ARG HD3 H 2.416 0.02 . 619 . 58 ARG C C 175.007 0.04 . 620 . 59 GLY N N 105.320 0.03 . 621 . 59 GLY H H 7.650 0.02 . 622 . 59 GLY CA C 45.301 0.04 . 623 . 59 GLY HA2 H 3.960 0.02 . 624 . 59 GLY HA3 H 3.628 0.02 . 625 . 59 GLY C C 173.428 0.04 . 626 . 60 TYR N N 118.504 0.03 . 627 . 60 TYR H H 6.356 0.02 . 628 . 60 TYR CA C 57.583 0.04 . 629 . 60 TYR HA H 4.434 0.02 . 630 . 60 TYR CB C 40.440 0.04 . 631 . 60 TYR HB2 H 2.895 0.02 . 632 . 60 TYR HB3 H 1.107 0.02 . 633 . 60 TYR HD1 H 6.701 0.02 . 634 . 60 TYR HE1 H 6.683 0.02 . 635 . 60 TYR C C 174.218 0.04 . 636 . 61 SER N N 115.054 0.03 . 637 . 61 SER H H 9.122 0.02 . 638 . 61 SER CA C 56.815 0.04 . 639 . 61 SER HA H 4.911 0.02 . 640 . 61 SER CB C 65.259 0.04 . 641 . 61 SER HB2 H 4.042 0.02 . 642 . 61 SER C C 176.010 0.04 . 643 . 62 GLU N N 123.551 0.03 . 644 . 62 GLU H H 9.531 0.02 . 645 . 62 GLU CA C 60.909 0.04 . 646 . 62 GLU HA H 3.991 0.02 . 647 . 62 GLU CB C 29.437 0.04 . 648 . 62 GLU HB2 H 2.190 0.02 . 649 . 62 GLU HB3 H 2.113 0.02 . 650 . 62 GLU CG C 37.369 0.04 . 651 . 62 GLU HG2 H 2.486 0.02 . 652 . 62 GLU HG3 H 2.409 0.02 . 653 . 62 GLU C C 178.044 0.04 . 654 . 63 GLU N N 116.199 0.03 . 655 . 63 GLU H H 8.956 0.02 . 656 . 63 GLU CA C 58.350 0.04 . 657 . 63 GLU HA H 4.250 0.02 . 658 . 63 GLU CB C 28.926 0.04 . 659 . 63 GLU HB2 H 2.188 0.02 . 660 . 63 GLU HB3 H 2.114 0.02 . 661 . 63 GLU CG C 36.346 0.04 . 662 . 63 GLU HG2 H 2.421 0.02 . 663 . 63 GLU C C 176.733 0.04 . 664 . 64 ASP N N 117.845 0.03 . 665 . 64 ASP H H 8.108 0.02 . 666 . 64 ASP CA C 55.792 0.04 . 667 . 64 ASP HA H 4.704 0.02 . 668 . 64 ASP CB C 41.975 0.04 . 669 . 64 ASP HB2 H 3.263 0.02 . 670 . 64 ASP HB3 H 2.941 0.02 . 671 . 64 ASP C C 176.398 0.04 . 672 . 65 SER N N 109.995 0.03 . 673 . 65 SER H H 7.256 0.02 . 674 . 65 SER CA C 57.839 0.04 . 675 . 65 SER HA H 3.993 0.02 . 676 . 65 SER CB C 63.212 0.04 . 677 . 65 SER HB2 H 3.773 0.02 . 678 . 65 SER HB3 H 3.114 0.02 . 679 . 65 SER C C 176.938 0.04 . 680 . 66 LYS N N 126.239 0.03 . 681 . 66 LYS H H 8.957 0.02 . 682 . 66 LYS CA C 56.303 0.04 . 683 . 66 LYS HA H 4.465 0.02 . 684 . 66 LYS CB C 31.996 0.04 . 685 . 66 LYS HB2 H 2.068 0.02 . 686 . 66 LYS HB3 H 1.762 0.02 . 687 . 66 LYS CG C 25.599 0.04 . 688 . 66 LYS HG2 H 1.483 0.02 . 689 . 66 LYS CD C 28.670 0.04 . 690 . 66 LYS HD2 H 1.627 0.02 . 691 . 66 LYS CE C 42.487 0.04 . 692 . 66 LYS HE2 H 3.043 0.02 . 693 . 66 LYS C C 176.037 0.04 . 694 . 67 VAL N N 111.770 0.03 . 695 . 67 VAL H H 7.994 0.02 . 696 . 67 VAL CA C 57.327 0.04 . 697 . 67 VAL HA H 4.890 0.02 . 698 . 67 VAL CB C 31.740 0.04 . 699 . 67 VAL HB H 2.225 0.02 . 700 . 67 VAL HG1 H 0.796 0.02 . 701 . 67 VAL HG2 H 0.583 0.02 . 702 . 67 VAL CG1 C 21.250 0.04 . 703 . 67 VAL CG2 C 18.947 0.04 . 704 . 68 PRO CD C 50.674 0.04 . 705 . 68 PRO CA C 63.468 0.04 . 706 . 68 PRO HA H 4.375 0.02 . 707 . 68 PRO CB C 31.996 0.04 . 708 . 68 PRO HB2 H 2.493 0.02 . 709 . 68 PRO HB3 H 2.036 0.02 . 710 . 68 PRO CG C 27.902 0.04 . 711 . 68 PRO HG2 H 2.182 0.02 . 712 . 68 PRO HG3 H 1.972 0.02 . 713 . 68 PRO HD2 H 4.094 0.02 . 714 . 68 PRO HD3 H 3.739 0.02 . 715 . 68 PRO C C 174.980 0.04 . 716 . 69 LEU N N 122.135 0.03 . 717 . 69 LEU H H 8.381 0.02 . 718 . 69 LEU CA C 52.210 0.04 . 719 . 69 LEU HA H 5.449 0.02 . 720 . 69 LEU CB C 43.510 0.04 . 721 . 69 LEU HB2 H 2.062 0.02 . 722 . 69 LEU HB3 H 0.951 0.02 . 723 . 69 LEU CG C 26.111 0.04 . 724 . 69 LEU HG H 1.859 0.02 . 725 . 69 LEU HD1 H 1.069 0.02 . 726 . 69 LEU HD2 H 0.438 0.02 . 727 . 69 LEU CD1 C 27.135 0.04 . 728 . 69 LEU CD2 C 23.041 0.04 . 729 . 69 LEU C C 178.566 0.04 . 730 . 70 ILE N N 116.010 0.03 . 731 . 70 ILE H H 8.960 0.02 . 732 . 70 ILE CA C 58.862 0.04 . 733 . 70 ILE HA H 5.181 0.02 . 734 . 70 ILE CB C 41.719 0.04 . 735 . 70 ILE HB H 2.121 0.02 . 736 . 70 ILE HG2 H 0.897 0.02 . 737 . 70 ILE CG2 C 17.923 0.04 . 738 . 70 ILE CG1 C 25.088 0.04 . 739 . 70 ILE HG12 H 1.461 0.02 . 740 . 70 ILE HG13 H 0.882 0.02 . 741 . 70 ILE HD1 H 0.581 0.02 . 742 . 70 ILE CD1 C 13.829 0.04 . 743 . 70 ILE C C 175.676 0.04 . 744 . 71 THR N N 113.800 0.03 . 745 . 71 THR H H 9.106 0.02 . 746 . 71 THR CA C 60.142 0.04 . 747 . 71 THR HA H 4.643 0.02 . 748 . 71 THR CB C 71.400 0.04 . 749 . 71 THR HB H 4.934 0.02 . 750 . 71 THR HG2 H 1.451 0.02 . 751 . 71 THR CG2 C 21.761 0.04 . 752 . 71 THR C C 176.265 0.04 . 753 . 72 TYR N N 118.910 0.03 . 754 . 72 TYR H H 8.850 0.02 . 755 . 72 TYR CA C 63.212 0.04 . 756 . 72 TYR HA H 4.234 0.02 . 757 . 72 TYR CB C 36.858 0.04 . 758 . 72 TYR HB2 H 2.404 0.02 . 759 . 72 TYR HB3 H 2.294 0.02 . 760 . 72 TYR HD1 H 7.007 0.02 . 761 . 72 TYR HE1 H 6.751 0.02 . 762 . 72 TYR C C 178.485 0.04 . 763 . 73 SER N N 113.091 0.03 . 764 . 73 SER H H 8.237 0.02 . 765 . 73 SER CA C 62.444 0.04 . 766 . 73 SER HA H 3.992 0.02 . 767 . 73 SER CB C 62.188 0.04 . 768 . 73 SER HB2 H 4.174 0.02 . 769 . 73 SER HB3 H 3.990 0.02 . 770 . 73 SER C C 177.000 0.04 . 771 . 74 GLU N N 122.141 0.03 . 772 . 74 GLU H H 7.551 0.02 . 773 . 74 GLU CA C 58.862 0.04 . 774 . 74 GLU HA H 4.131 0.02 . 775 . 74 GLU CB C 30.205 0.04 . 776 . 74 GLU HB2 H 2.464 0.02 . 777 . 74 GLU HB3 H 1.938 0.02 . 778 . 74 GLU CG C 37.881 0.04 . 779 . 74 GLU HG2 H 2.385 0.02 . 780 . 74 GLU C C 179.141 0.04 . 781 . 75 PHE N N 121.238 0.03 . 782 . 75 PHE H H 8.432 0.02 . 783 . 75 PHE CA C 59.886 0.04 . 784 . 75 PHE HA H 4.130 0.02 . 785 . 75 PHE CB C 38.137 0.04 . 786 . 75 PHE HB2 H 3.639 0.02 . 787 . 75 PHE HB3 H 3.001 0.02 . 788 . 75 PHE HD1 H 7.191 0.02 . 789 . 75 PHE HE1 H 7.002 0.02 . 790 . 75 PHE HZ H 7.155 0.02 . 791 . 75 PHE C C 175.796 0.04 . 792 . 76 ILE N N 119.120 0.03 . 793 . 76 ILE H H 8.104 0.02 . 794 . 76 ILE CA C 63.468 0.04 . 795 . 76 ILE HA H 3.408 0.02 . 796 . 76 ILE CB C 35.834 0.04 . 797 . 76 ILE HB H 2.182 0.02 . 798 . 76 ILE HG2 H 0.911 0.02 . 799 . 76 ILE CG2 C 17.923 0.04 . 800 . 76 ILE CG1 C 28.670 0.04 . 801 . 76 ILE HG12 H 1.752 0.02 . 802 . 76 ILE HG13 H 1.584 0.02 . 803 . 76 ILE HD1 H 0.765 0.02 . 804 . 76 ILE CD1 C 11.271 0.04 . 805 . 76 ILE C C 177.977 0.04 . 806 . 77 ASP N N 119.562 0.03 . 807 . 77 ASP H H 7.438 0.02 . 808 . 77 ASP CA C 57.327 0.04 . 809 . 77 ASP HA H 4.422 0.02 . 810 . 77 ASP CB C 40.184 0.04 . 811 . 77 ASP HB2 H 2.812 0.02 . 812 . 77 ASP HB3 H 2.680 0.02 . 813 . 77 ASP C C 178.980 0.04 . 814 . 78 LEU N N 120.510 0.03 . 815 . 78 LEU H H 7.712 0.02 . 816 . 78 LEU CA C 57.071 0.04 . 817 . 78 LEU HA H 4.070 0.02 . 818 . 78 LEU CB C 41.975 0.04 . 819 . 78 LEU HB2 H 1.874 0.02 . 820 . 78 LEU HB3 H 1.319 0.02 . 821 . 78 LEU CG C 26.111 0.04 . 822 . 78 LEU HG H 1.681 0.02 . 823 . 78 LEU HD1 H 0.592 0.02 . 824 . 78 LEU HD2 H 0.368 0.02 . 825 . 78 LEU CD1 C 23.297 0.04 . 826 . 78 LEU CD2 C 25.599 0.04 . 827 . 78 LEU C C 178.646 0.04 . 828 . 79 LEU N N 118.818 0.03 . 829 . 79 LEU H H 7.734 0.02 . 830 . 79 LEU CA C 56.815 0.04 . 831 . 79 LEU HA H 3.812 0.02 . 832 . 79 LEU CB C 41.463 0.04 . 833 . 79 LEU HB2 H 1.526 0.02 . 834 . 79 LEU HB3 H 1.359 0.02 . 835 . 79 LEU CG C 25.855 0.04 . 836 . 79 LEU HG H 1.412 0.02 . 837 . 79 LEU HD1 H 0.508 0.02 . 838 . 79 LEU HD2 H 0.584 0.02 . 839 . 79 LEU CD1 C 23.808 0.04 . 840 . 79 LEU CD2 C 25.343 0.04 . 841 . 79 LEU C C 178.017 0.04 . 842 . 80 GLU N N 117.572 0.03 . 843 . 80 GLU H H 7.920 0.02 . 844 . 80 GLU CA C 58.350 0.04 . 845 . 80 GLU HA H 4.129 0.02 . 846 . 80 GLU CB C 29.693 0.04 . 847 . 80 GLU HB2 H 2.134 0.02 . 848 . 80 GLU CG C 36.346 0.04 . 849 . 80 GLU HG2 H 2.429 0.02 . 850 . 80 GLU HG3 H 2.289 0.02 . 851 . 80 GLU C C 177.562 0.04 . 852 . 81 GLY N N 107.945 0.03 . 853 . 81 GLY H H 8.112 0.02 . 854 . 81 GLY CA C 45.557 0.04 . 855 . 81 GLY HA2 H 4.079 0.02 . 856 . 81 GLY C C 174.472 0.04 . 857 . 82 GLU N N 119.850 0.03 . 858 . 82 GLU H H 7.882 0.02 . 859 . 82 GLU CA C 55.536 0.04 . 860 . 82 GLU HA H 4.542 0.02 . 861 . 82 GLU CB C 30.717 0.04 . 862 . 82 GLU HB2 H 2.254 0.02 . 863 . 82 GLU HB3 H 2.057 0.02 . 864 . 82 GLU CG C 36.090 0.04 . 865 . 82 GLU HG2 H 2.342 0.02 . 866 . 82 GLU C C 176.224 0.04 . 867 . 83 GLU N N 120.282 0.03 . 868 . 83 GLU H H 8.518 0.02 . 869 . 83 GLU CA C 56.815 0.04 . 870 . 83 GLU HA H 4.411 0.02 . 871 . 83 GLU CB C 30.717 0.04 . 872 . 83 GLU HB2 H 2.166 0.02 . 873 . 83 GLU HB3 H 2.100 0.02 . 874 . 83 GLU CG C 36.090 0.04 . 875 . 83 GLU HG2 H 2.354 0.02 . 876 . 83 GLU C C 175.917 0.04 . 877 . 84 LYS N N 119.950 0.03 . 878 . 84 LYS H H 8.199 0.02 . 879 . 84 LYS CA C 55.536 0.04 . 880 . 84 LYS HA H 4.593 0.02 . 881 . 84 LYS CB C 33.787 0.04 . 882 . 84 LYS HB2 H 1.822 0.02 . 883 . 84 LYS CG C 24.576 0.04 . 884 . 84 LYS HG2 H 1.448 0.02 . 885 . 84 LYS CD C 28.926 0.04 . 886 . 84 LYS HD2 H 1.766 0.02 . 887 . 84 LYS CE C 41.975 0.04 . 888 . 84 LYS HE2 H 3.064 0.02 . 889 . 84 LYS C C 175.127 0.04 . 890 . 85 PHE N N 121.683 0.03 . 891 . 85 PHE H H 8.330 0.02 . 892 . 85 PHE CA C 56.815 0.04 . 893 . 85 PHE HA H 5.168 0.02 . 894 . 85 PHE CB C 40.440 0.04 . 895 . 85 PHE HB2 H 3.119 0.02 . 896 . 85 PHE HD1 H 7.251 0.02 . 897 . 85 PHE C C 174.873 0.04 . 898 . 86 ILE N N 123.762 0.03 . 899 . 86 ILE H H 8.430 0.02 . 900 . 86 ILE CA C 60.653 0.04 . 901 . 86 ILE HA H 4.363 0.02 . 902 . 86 ILE CB C 39.160 0.04 . 903 . 86 ILE HB H 1.964 0.02 . 904 . 86 ILE HG2 H 1.020 0.02 . 905 . 86 ILE CG2 C 17.412 0.04 . 906 . 86 ILE CG1 C 27.135 0.04 . 907 . 86 ILE HG12 H 1.513 0.02 . 908 . 86 ILE HG13 H 1.219 0.02 . 909 . 86 ILE HD1 H 0.904 0.02 . 910 . 86 ILE CD1 C 13.062 0.04 . 911 . 86 ILE C C 174.539 0.04 . 912 . 87 GLY N N 118.376 0.03 . 913 . 87 GLY H H 7.846 0.02 . 914 . 87 GLY CA C 46.069 0.04 . 915 . 87 GLY HA2 H 4.007 0.02 . 916 . 87 GLY HA3 H 3.798 0.02 . stop_ save_