data_36111 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of yeast Fra2 ; _BMRB_accession_number 36111 _BMRB_flat_file_name bmr36111.str _Entry_type original _Submission_date 2017-08-03 _Accession_date 2017-09-25 _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 Tang Y. J. . 2 Chi C. B. . 3 Zhang J. H. . 4 Dai Y. N. . 5 Abdalla M. . . 6 Chen Y. X. . 7 Zhou C. Z. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 254 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-26 original BMRB . stop_ _Original_release_date 2017-09-25 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Biochemical Insights into the Multiple Functions of Yeast Grx3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29524511 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chi C. B. . 2 Tang Y. J. . 3 Zhang J. H. . 4 Dai Y. N. . 5 Abdalla M. . . 6 Chen Y. X. . 7 Zhou C. Z. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 2836 _Journal_issue 18 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30110 _Page_last 30114 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'BolA-like protein 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'BolA-like protein 2' _Molecular_mass 10810.320 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MPVTEQGLRERIESAIPQVY HIIVTDLSYGCGQSFDIVVV SDFFQGKSKLMRSRAVNKAV KEELQEIHAFSCKCYTEEEW SKIVVLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 36 MET 2 37 PRO 3 38 VAL 4 39 THR 5 40 GLU 6 41 GLN 7 42 GLY 8 43 LEU 9 44 ARG 10 45 GLU 11 46 ARG 12 47 ILE 13 48 GLU 14 49 SER 15 50 ALA 16 51 ILE 17 52 PRO 18 53 GLN 19 54 VAL 20 55 TYR 21 56 HIS 22 57 ILE 23 58 ILE 24 59 VAL 25 60 THR 26 61 ASP 27 62 LEU 28 63 SER 29 64 TYR 30 65 GLY 31 66 CYS 32 67 GLY 33 68 GLN 34 69 SER 35 70 PHE 36 71 ASP 37 72 ILE 38 73 VAL 39 74 VAL 40 75 VAL 41 76 SER 42 77 ASP 43 78 PHE 44 79 PHE 45 80 GLN 46 81 GLY 47 82 LYS 48 83 SER 49 84 LYS 50 85 LEU 51 86 MET 52 87 ARG 53 88 SER 54 89 ARG 55 90 ALA 56 91 VAL 57 92 ASN 58 93 LYS 59 94 ALA 60 95 VAL 61 96 LYS 62 97 GLU 63 98 GLU 64 99 LEU 65 100 GLN 66 101 GLU 67 102 ILE 68 103 HIS 69 104 ALA 70 105 PHE 71 106 SER 72 107 CYS 73 108 LYS 74 109 CYS 75 110 TYR 76 111 THR 77 112 GLU 78 113 GLU 79 114 GLU 80 115 TRP 81 116 SER 82 117 LYS 83 118 ILE 84 119 VAL 85 120 VAL 86 121 LEU 87 122 GLU 88 123 HIS 89 124 HIS 90 125 HIS 91 126 HIS 92 127 HIS 93 128 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' 'BOL2, AIM15, FRA2, YGL220W' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.8 mM 15N,13C_labelled Fra2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-13C; U-15N]' NaCl 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.8 mM 15N,13C_labelled Fra2, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-13C; U-15N]' NaCl 150 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N-1H_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_(H)C(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CBCA)-(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCA)-(CO)NH' _Sample_label $sample_1 save_ save_3D_H(C)(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 8.0 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 15N-1H HSQC' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D CBCANH' '3D (H)C(CO)NH-TOCSY' '3D HBHA(CBCA)-(CO)NH' '3D H(C)(CO)NH-TOCSY' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 37 2 PRO HA H 4.443 0.011 . 2 37 2 PRO HB2 H 2.267 0.003 . 3 37 2 PRO HB3 H 1.827 0.015 . 4 37 2 PRO HG2 H 2.018 0.009 . 5 37 2 PRO HG3 H 2.018 0.009 . 6 37 2 PRO HD2 H 3.839 0.013 . 7 37 2 PRO HD3 H 3.710 0.017 . 8 37 2 PRO CA C 63.081 0.050 . 9 37 2 PRO CB C 32.028 0.144 . 10 37 2 PRO CG C 27.437 0.017 . 11 37 2 PRO CD C 50.677 0.015 . 12 38 3 VAL H H 8.610 0.004 . 13 38 3 VAL HA H 4.100 0.021 . 14 38 3 VAL HB H 2.034 0.014 . 15 38 3 VAL HG1 H 0.980 0.014 . 16 38 3 VAL HG2 H 0.678 0.022 . 17 38 3 VAL CA C 62.597 0.075 . 18 38 3 VAL CB C 32.113 0.214 . 19 38 3 VAL CG1 C 22.195 0.124 . 20 38 3 VAL CG2 C 22.195 0.124 . 21 38 3 VAL N N 124.018 0.047 . 22 39 4 THR H H 8.082 0.010 . 23 39 4 THR HA H 4.835 0.023 . 24 39 4 THR HB H 4.621 0.014 . 25 39 4 THR HG2 H 1.209 0.020 . 26 39 4 THR CA C 58.842 0.075 . 27 39 4 THR CB C 72.654 0.244 . 28 39 4 THR CG2 C 21.470 0.032 . 29 39 4 THR N N 114.974 0.040 . 30 40 5 GLU H H 9.194 0.011 . 31 40 5 GLU HA H 3.784 0.014 . 32 40 5 GLU HB2 H 2.203 0.016 . 33 40 5 GLU HB3 H 2.050 0.018 . 34 40 5 GLU HG2 H 2.544 0.015 . 35 40 5 GLU HG3 H 2.307 0.008 . 36 40 5 GLU CA C 59.671 0.135 . 37 40 5 GLU CB C 29.281 0.163 . 38 40 5 GLU CG C 36.798 0.049 . 39 40 5 GLU N N 120.515 0.044 . 40 41 6 GLN H H 8.495 0.010 . 41 41 6 GLN HA H 3.873 0.028 . 42 41 6 GLN HB2 H 1.855 0.025 . 43 41 6 GLN HB3 H 1.855 0.025 . 44 41 6 GLN HG2 H 2.356 0.023 . 45 41 6 GLN HG3 H 2.356 0.023 . 46 41 6 GLN CA C 58.622 0.101 . 47 41 6 GLN CB C 27.469 0.212 . 48 41 6 GLN CG C 32.959 0.015 . 49 41 6 GLN N N 117.545 0.028 . 50 42 7 GLY H H 8.260 0.013 . 51 42 7 GLY HA2 H 3.907 0.019 . 52 42 7 GLY HA3 H 3.706 0.010 . 53 42 7 GLY CA C 46.488 0.054 . 54 42 7 GLY N N 108.739 0.028 . 55 43 8 LEU H H 7.893 0.002 . 56 43 8 LEU HA H 3.787 0.016 . 57 43 8 LEU HB2 H 1.616 0.020 . 58 43 8 LEU HB3 H 0.953 0.026 . 59 43 8 LEU HG H 1.310 0.022 . 60 43 8 LEU HD1 H 0.324 0.025 . 61 43 8 LEU HD2 H -0.152 0.013 . 62 43 8 LEU CA C 57.775 0.066 . 63 43 8 LEU CB C 41.967 0.119 . 64 43 8 LEU CG C 26.425 0.062 . 65 43 8 LEU CD1 C 23.032 0.053 . 66 43 8 LEU CD2 C 24.441 0.037 . 67 43 8 LEU N N 121.225 0.042 . 68 44 9 ARG H H 8.086 0.009 . 69 44 9 ARG HA H 3.570 0.050 . 70 44 9 ARG HB2 H 1.925 0.024 . 71 44 9 ARG HB3 H 1.788 0.011 . 72 44 9 ARG HG2 H 1.522 0.009 . 73 44 9 ARG HG3 H 1.401 0.008 . 74 44 9 ARG HD2 H 3.142 0.015 . 75 44 9 ARG HD3 H 3.142 0.015 . 76 44 9 ARG CA C 60.518 0.081 . 77 44 9 ARG CB C 29.839 0.218 . 78 44 9 ARG CG C 27.886 0.074 . 79 44 9 ARG CD C 43.357 0.065 . 80 44 9 ARG N N 118.323 0.099 . 81 45 10 GLU H H 8.168 0.002 . 82 45 10 GLU HA H 3.954 0.022 . 83 45 10 GLU HB2 H 2.062 0.008 . 84 45 10 GLU HB3 H 2.062 0.008 . 85 45 10 GLU HG2 H 2.476 0.017 . 86 45 10 GLU HG3 H 2.211 0.011 . 87 45 10 GLU CA C 59.178 0.049 . 88 45 10 GLU CB C 29.008 0.140 . 89 45 10 GLU CG C 36.628 0.072 . 90 45 10 GLU N N 117.052 0.043 . 91 46 11 ARG H H 7.806 0.005 . 92 46 11 ARG HA H 3.993 0.014 . 93 46 11 ARG HB2 H 1.806 0.000 . 94 46 11 ARG HB3 H 1.755 0.019 . 95 46 11 ARG HG2 H 1.851 0.010 . 96 46 11 ARG HG3 H 1.585 0.008 . 97 46 11 ARG HD2 H 3.210 0.019 . 98 46 11 ARG HD3 H 3.169 0.003 . 99 46 11 ARG CA C 57.908 0.129 . 100 46 11 ARG CB C 29.570 0.167 . 101 46 11 ARG CG C 26.261 0.075 . 102 46 11 ARG CD C 42.371 0.061 . 103 46 11 ARG N N 118.916 0.082 . 104 47 12 ILE H H 8.005 0.003 . 105 47 12 ILE HA H 3.392 0.019 . 106 47 12 ILE HB H 1.788 0.022 . 107 47 12 ILE HG12 H 1.749 0.005 . 108 47 12 ILE HG13 H 0.786 0.010 . 109 47 12 ILE HG2 H 0.783 0.012 . 110 47 12 ILE HD1 H 0.646 0.011 . 111 47 12 ILE CA C 65.762 0.080 . 112 47 12 ILE CB C 37.411 0.294 . 113 47 12 ILE CG1 C 30.228 0.103 . 114 47 12 ILE CG2 C 18.398 0.064 . 115 47 12 ILE CD1 C 13.772 0.024 . 116 47 12 ILE N N 119.757 0.072 . 117 48 13 GLU H H 8.602 0.007 . 118 48 13 GLU HA H 3.844 0.006 . 119 48 13 GLU HB2 H 1.975 0.026 . 120 48 13 GLU HB3 H 1.950 0.013 . 121 48 13 GLU HG2 H 2.376 0.016 . 122 48 13 GLU HG3 H 2.057 0.018 . 123 48 13 GLU CA C 59.579 0.105 . 124 48 13 GLU CB C 29.433 0.169 . 125 48 13 GLU CG C 37.870 0.036 . 126 48 13 GLU N N 117.636 0.027 . 127 49 14 SER H H 7.489 0.008 . 128 49 14 SER HA H 4.250 0.014 . 129 49 14 SER HB2 H 3.893 0.017 . 130 49 14 SER HB3 H 3.893 0.017 . 131 49 14 SER CA C 59.963 0.068 . 132 49 14 SER CB C 63.509 0.121 . 133 49 14 SER N N 109.970 0.023 . 134 50 15 ALA H H 7.316 0.005 . 135 50 15 ALA HA H 4.332 0.018 . 136 50 15 ALA HB H 1.424 0.017 . 137 50 15 ALA CA C 52.926 0.070 . 138 50 15 ALA CB C 21.759 0.169 . 139 50 15 ALA N N 122.147 0.022 . 140 51 16 ILE H H 8.001 0.006 . 141 51 16 ILE HA H 3.954 0.010 . 142 51 16 ILE HB H 1.809 0.011 . 143 51 16 ILE HG12 H 1.411 0.016 . 144 51 16 ILE HG13 H 1.175 0.016 . 145 51 16 ILE HG2 H 0.639 0.007 . 146 51 16 ILE HD1 H 0.321 0.021 . 147 51 16 ILE CA C 55.269 0.098 . 148 51 16 ILE CB C 36.550 0.201 . 149 51 16 ILE CG1 C 27.293 0.154 . 150 51 16 ILE CG2 C 10.649 0.022 . 151 51 16 ILE CD1 C 16.014 0.017 . 152 51 16 ILE N N 120.884 0.053 . 153 52 17 PRO HA H 4.219 0.015 . 154 52 17 PRO HB2 H 2.165 0.010 . 155 52 17 PRO HB3 H 1.653 0.013 . 156 52 17 PRO HG2 H 1.657 0.005 . 157 52 17 PRO HG3 H 1.577 0.019 . 158 52 17 PRO HD2 H 3.236 0.006 . 159 52 17 PRO HD3 H 1.925 0.007 . 160 52 17 PRO CA C 62.411 0.108 . 161 52 17 PRO CB C 32.757 0.130 . 162 52 17 PRO CG C 27.274 0.147 . 163 52 17 PRO CD C 49.774 0.054 . 164 53 18 GLN H H 8.635 0.002 . 165 53 18 GLN HA H 3.833 0.016 . 166 53 18 GLN HB2 H 2.295 0.015 . 167 53 18 GLN HB3 H 2.034 0.013 . 168 53 18 GLN HG2 H 2.275 0.002 . 169 53 18 GLN HG3 H 2.210 0.004 . 170 53 18 GLN CA C 55.793 0.076 . 171 53 18 GLN CB C 27.639 0.149 . 172 53 18 GLN CG C 34.932 0.014 . 173 53 18 GLN N N 114.379 0.043 . 174 54 19 VAL H H 8.227 0.008 . 175 54 19 VAL HA H 3.700 0.024 . 176 54 19 VAL HB H 2.038 0.016 . 177 54 19 VAL HG1 H 0.802 0.011 . 178 54 19 VAL HG2 H 0.779 0.018 . 179 54 19 VAL CA C 65.287 0.079 . 180 54 19 VAL CB C 30.800 0.022 . 181 54 19 VAL CG1 C 23.288 0.224 . 182 54 19 VAL CG2 C 22.468 0.052 . 183 54 19 VAL N N 119.464 0.031 . 184 55 20 TYR H H 9.185 0.007 . 185 55 20 TYR HA H 4.452 0.011 . 186 55 20 TYR HB2 H 3.322 0.019 . 187 55 20 TYR HB3 H 2.434 0.021 . 188 55 20 TYR CA C 58.478 0.096 . 189 55 20 TYR CB C 40.666 0.136 . 190 55 20 TYR N N 131.307 0.053 . 191 56 21 HIS H H 7.516 0.007 . 192 56 21 HIS HA H 4.687 0.021 . 193 56 21 HIS HB2 H 2.694 0.020 . 194 56 21 HIS HB3 H 2.061 0.018 . 195 56 21 HIS CA C 55.493 0.067 . 196 56 21 HIS CB C 34.165 0.193 . 197 56 21 HIS N N 116.862 0.074 . 198 57 22 ILE H H 7.383 0.007 . 199 57 22 ILE HA H 4.950 0.016 . 200 57 22 ILE HB H 1.502 0.021 . 201 57 22 ILE HG12 H 1.685 0.019 . 202 57 22 ILE HG13 H 1.685 0.019 . 203 57 22 ILE HG2 H 0.707 0.018 . 204 57 22 ILE HD1 H 0.834 0.014 . 205 57 22 ILE CA C 58.639 0.082 . 206 57 22 ILE CB C 41.487 0.192 . 207 57 22 ILE CG1 C 28.753 0.127 . 208 57 22 ILE CG2 C 16.402 0.053 . 209 57 22 ILE CD1 C 15.973 0.056 . 210 57 22 ILE N N 124.344 0.019 . 211 58 23 ILE H H 8.735 0.006 . 212 58 23 ILE HA H 4.059 0.016 . 213 58 23 ILE HB H 1.553 0.020 . 214 58 23 ILE HG12 H 1.121 0.003 . 215 58 23 ILE HG13 H 1.121 0.003 . 216 58 23 ILE HG2 H 0.856 0.006 . 217 58 23 ILE HD1 H 0.974 0.008 . 218 58 23 ILE CA C 60.500 0.091 . 219 58 23 ILE CB C 41.087 0.280 . 220 58 23 ILE CG1 C 26.944 0.060 . 221 58 23 ILE CG2 C 17.564 0.012 . 222 58 23 ILE CD1 C 13.981 0.019 . 223 58 23 ILE N N 125.929 0.046 . 224 59 24 VAL H H 8.681 0.005 . 225 59 24 VAL HA H 4.602 0.020 . 226 59 24 VAL HB H 2.004 0.015 . 227 59 24 VAL HG1 H 0.948 0.018 . 228 59 24 VAL HG2 H 0.769 0.021 . 229 59 24 VAL CA C 61.522 0.113 . 230 59 24 VAL CB C 33.929 0.409 . 231 59 24 VAL CG1 C 22.982 0.347 . 232 59 24 VAL CG2 C 20.615 0.037 . 233 59 24 VAL N N 127.342 0.043 . 234 60 25 THR H H 9.045 0.008 . 235 60 25 THR HA H 4.684 0.013 . 236 60 25 THR HB H 3.983 0.013 . 237 60 25 THR HG2 H 1.093 0.014 . 238 60 25 THR CA C 61.175 0.051 . 239 60 25 THR CB C 70.730 0.231 . 240 60 25 THR CG2 C 21.894 0.028 . 241 60 25 THR N N 123.291 0.099 . 242 61 26 ASP H H 9.796 0.041 . 243 61 26 ASP HA H 4.440 0.018 . 244 61 26 ASP HB2 H 2.972 0.017 . 245 61 26 ASP HB3 H 2.445 0.022 . 246 61 26 ASP CA C 53.181 0.079 . 247 61 26 ASP CB C 40.227 0.173 . 248 61 26 ASP N N 127.830 0.038 . 249 62 27 LEU H H 8.444 0.002 . 250 62 27 LEU HA H 4.166 0.011 . 251 62 27 LEU HB2 H 1.498 0.020 . 252 62 27 LEU HB3 H 1.250 0.027 . 253 62 27 LEU HG H 1.371 0.026 . 254 62 27 LEU HD1 H 0.708 0.021 . 255 62 27 LEU HD2 H 0.708 0.021 . 256 62 27 LEU CA C 54.508 0.129 . 257 62 27 LEU CB C 41.424 0.151 . 258 62 27 LEU CD1 C 26.069 0.043 . 259 62 27 LEU CD2 C 26.069 0.043 . 260 62 27 LEU N N 129.863 0.037 . 261 63 28 SER H H 9.178 0.016 . 262 63 28 SER HA H 4.135 0.005 . 263 63 28 SER N N 116.684 0.047 . 264 66 31 CYS HA H 3.784 0.000 . 265 66 31 CYS HB2 H 2.252 0.020 . 266 66 31 CYS HB3 H 2.044 0.000 . 267 66 31 CYS CB C 29.652 0.000 . 268 67 32 GLY H H 7.003 0.014 . 269 67 32 GLY N N 112.286 0.000 . 270 68 33 GLN HA H 3.797 0.000 . 271 68 33 GLN HB2 H 1.990 0.000 . 272 68 33 GLN HB3 H 1.990 0.000 . 273 68 33 GLN HG2 H 2.546 0.002 . 274 68 33 GLN HG3 H 2.546 0.002 . 275 68 33 GLN CA C 55.898 0.376 . 276 68 33 GLN CB C 30.928 0.408 . 277 69 34 SER H H 8.015 0.006 . 278 69 34 SER HA H 5.446 0.119 . 279 69 34 SER HB2 H 3.538 0.021 . 280 69 34 SER HB3 H 3.402 0.005 . 281 69 34 SER CA C 55.874 0.035 . 282 69 34 SER CB C 64.492 0.292 . 283 69 34 SER N N 120.136 0.019 . 284 70 35 PHE H H 8.238 0.015 . 285 70 35 PHE HA H 5.641 0.019 . 286 70 35 PHE HB2 H 2.756 0.021 . 287 70 35 PHE HB3 H 2.551 0.017 . 288 70 35 PHE CA C 56.577 0.165 . 289 70 35 PHE CB C 44.870 0.119 . 290 70 35 PHE N N 120.336 0.033 . 291 71 36 ASP H H 8.995 0.013 . 292 71 36 ASP HA H 5.339 0.019 . 293 71 36 ASP HB2 H 2.538 0.024 . 294 71 36 ASP HB3 H 2.420 0.019 . 295 71 36 ASP CA C 52.950 0.126 . 296 71 36 ASP CB C 45.211 0.135 . 297 71 36 ASP N N 122.928 0.041 . 298 72 37 ILE H H 8.527 0.005 . 299 72 37 ILE HA H 5.231 0.015 . 300 72 37 ILE HB H 1.712 0.018 . 301 72 37 ILE HG12 H 1.489 0.014 . 302 72 37 ILE HG13 H 1.030 0.023 . 303 72 37 ILE HG2 H 0.743 0.013 . 304 72 37 ILE HD1 H 0.669 0.016 . 305 72 37 ILE CA C 59.503 0.096 . 306 72 37 ILE CB C 41.474 0.168 . 307 72 37 ILE CG1 C 27.963 0.059 . 308 72 37 ILE CG2 C 18.159 0.029 . 309 72 37 ILE CD1 C 14.878 0.034 . 310 72 37 ILE N N 124.242 0.030 . 311 73 38 VAL H H 9.034 0.012 . 312 73 38 VAL HA H 4.942 0.019 . 313 73 38 VAL HB H 1.748 0.012 . 314 73 38 VAL HG1 H 1.064 0.013 . 315 73 38 VAL HG2 H 0.698 0.015 . 316 73 38 VAL CA C 61.087 0.087 . 317 73 38 VAL CB C 34.743 0.391 . 318 73 38 VAL CG1 C 21.325 0.301 . 319 73 38 VAL CG2 C 21.325 0.301 . 320 73 38 VAL N N 128.783 0.042 . 321 74 39 VAL H H 8.745 0.002 . 322 74 39 VAL HA H 4.550 0.018 . 323 74 39 VAL HB H 2.154 0.021 . 324 74 39 VAL HG1 H 1.013 0.009 . 325 74 39 VAL HG2 H 0.958 0.014 . 326 74 39 VAL CA C 60.978 0.104 . 327 74 39 VAL CB C 34.503 0.198 . 328 74 39 VAL CG1 C 21.907 0.031 . 329 74 39 VAL CG2 C 21.907 0.031 . 330 74 39 VAL N N 124.309 0.034 . 331 75 40 VAL H H 8.779 0.008 . 332 75 40 VAL HA H 5.433 0.232 . 333 75 40 VAL HB H 2.033 0.013 . 334 75 40 VAL HG1 H 0.831 0.020 . 335 75 40 VAL HG2 H -0.049 0.005 . 336 75 40 VAL CA C 59.597 0.088 . 337 75 40 VAL CB C 32.255 0.291 . 338 75 40 VAL CG1 C 20.741 0.048 . 339 75 40 VAL CG2 C 18.970 0.018 . 340 75 40 VAL N N 127.499 0.053 . 341 76 41 SER H H 9.710 0.007 . 342 76 41 SER HA H 5.054 0.188 . 343 76 41 SER HB2 H 3.860 0.025 . 344 76 41 SER HB3 H 3.860 0.025 . 345 76 41 SER CA C 57.276 0.346 . 346 76 41 SER CB C 63.671 0.094 . 347 76 41 SER N N 119.906 0.066 . 348 77 42 ASP HA H 4.875 0.020 . 349 77 42 ASP HB2 H 2.838 0.025 . 350 77 42 ASP HB3 H 2.759 0.021 . 351 77 42 ASP CA C 57.009 0.092 . 352 77 42 ASP CB C 38.603 0.259 . 353 78 43 PHE H H 8.950 0.006 . 354 78 43 PHE HA H 4.253 0.012 . 355 78 43 PHE HB2 H 3.046 0.015 . 356 78 43 PHE HB3 H 1.963 0.025 . 357 78 43 PHE CA C 60.096 0.093 . 358 78 43 PHE CB C 39.823 0.178 . 359 78 43 PHE N N 124.727 0.053 . 360 79 44 PHE H H 7.274 0.006 . 361 79 44 PHE HA H 4.224 0.009 . 362 79 44 PHE HB2 H 3.161 0.021 . 363 79 44 PHE HB3 H 2.894 0.041 . 364 79 44 PHE CA C 56.457 0.104 . 365 79 44 PHE CB C 36.713 0.178 . 366 79 44 PHE N N 112.312 0.032 . 367 80 45 GLN H H 7.589 0.008 . 368 80 45 GLN HA H 3.927 0.011 . 369 80 45 GLN HB2 H 2.150 0.002 . 370 80 45 GLN HB3 H 2.083 0.001 . 371 80 45 GLN HG2 H 2.440 0.011 . 372 80 45 GLN HG3 H 2.440 0.011 . 373 80 45 GLN CA C 57.786 0.107 . 374 80 45 GLN CB C 28.182 0.287 . 375 80 45 GLN CG C 33.573 0.028 . 376 80 45 GLN N N 120.606 0.033 . 377 81 46 GLY HA2 H 4.301 0.004 . 378 81 46 GLY HA3 H 3.676 0.006 . 379 81 46 GLY CA C 45.405 0.147 . 380 82 47 LYS H H 7.800 0.003 . 381 82 47 LYS HA H 4.391 0.011 . 382 82 47 LYS HB2 H 2.008 0.008 . 383 82 47 LYS HB3 H 1.944 0.000 . 384 82 47 LYS HE2 H 2.565 0.000 . 385 82 47 LYS HE3 H 2.536 0.007 . 386 82 47 LYS CA C 55.266 0.301 . 387 82 47 LYS CB C 34.473 0.055 . 388 82 47 LYS N N 119.114 0.052 . 389 83 48 SER H H 8.720 0.006 . 390 83 48 SER HA H 4.396 0.022 . 391 83 48 SER HB2 H 4.081 0.006 . 392 83 48 SER HB3 H 4.081 0.006 . 393 83 48 SER CA C 57.103 0.093 . 394 83 48 SER CB C 64.694 0.064 . 395 83 48 SER N N 122.736 0.067 . 396 85 50 LEU H H 8.114 0.007 . 397 85 50 LEU HA H 4.166 0.009 . 398 85 50 LEU HB2 H 1.654 0.005 . 399 85 50 LEU HB3 H 1.558 0.021 . 400 85 50 LEU HG H 1.538 0.020 . 401 85 50 LEU HD1 H 0.925 0.008 . 402 85 50 LEU HD2 H 0.877 0.003 . 403 85 50 LEU CA C 57.830 0.037 . 404 85 50 LEU CB C 41.759 0.380 . 405 85 50 LEU CG C 26.841 0.000 . 406 85 50 LEU CD1 C 24.328 0.231 . 407 85 50 LEU CD2 C 24.328 0.231 . 408 85 50 LEU N N 118.391 0.016 . 409 86 51 MET H H 7.660 0.003 . 410 86 51 MET HA H 4.197 0.011 . 411 86 51 MET HB2 H 2.255 0.021 . 412 86 51 MET HB3 H 2.041 0.008 . 413 86 51 MET HG2 H 2.763 0.012 . 414 86 51 MET HG3 H 2.560 0.017 . 415 86 51 MET CA C 58.136 0.154 . 416 86 51 MET CB C 32.357 0.137 . 417 86 51 MET CG C 33.146 0.030 . 418 86 51 MET N N 118.865 0.045 . 419 87 52 ARG H H 8.668 0.026 . 420 87 52 ARG HA H 3.860 0.027 . 421 87 52 ARG HB2 H 1.736 0.019 . 422 87 52 ARG HB3 H 1.043 0.027 . 423 87 52 ARG HD2 H 2.721 0.013 . 424 87 52 ARG HD3 H 2.253 0.018 . 425 87 52 ARG CA C 59.833 0.114 . 426 87 52 ARG CB C 30.338 0.463 . 427 87 52 ARG CD C 44.132 0.091 . 428 87 52 ARG N N 119.990 0.028 . 429 88 53 SER H H 7.894 0.012 . 430 88 53 SER HA H 3.943 0.019 . 431 88 53 SER HB2 H 3.914 0.018 . 432 88 53 SER HB3 H 3.914 0.018 . 433 88 53 SER CA C 61.472 0.126 . 434 88 53 SER CB C 62.660 0.141 . 435 88 53 SER N N 112.550 0.059 . 436 89 54 ARG H H 8.354 0.007 . 437 89 54 ARG HA H 4.021 0.005 . 438 89 54 ARG HB2 H 1.944 0.015 . 439 89 54 ARG HB3 H 1.900 0.017 . 440 89 54 ARG HG2 H 1.864 0.001 . 441 89 54 ARG HG3 H 1.683 0.009 . 442 89 54 ARG HD2 H 3.151 0.018 . 443 89 54 ARG HD3 H 3.151 0.018 . 444 89 54 ARG CA C 59.538 0.117 . 445 89 54 ARG CB C 30.063 0.155 . 446 89 54 ARG CG C 27.668 0.056 . 447 89 54 ARG CD C 43.657 0.021 . 448 89 54 ARG N N 121.504 0.031 . 449 90 55 ALA H H 7.530 0.003 . 450 90 55 ALA HA H 4.253 0.028 . 451 90 55 ALA HB H 1.813 0.014 . 452 90 55 ALA CA C 54.933 0.071 . 453 90 55 ALA CB C 17.663 0.151 . 454 90 55 ALA N N 120.573 0.046 . 455 91 56 VAL H H 7.520 0.007 . 456 91 56 VAL HA H 3.559 0.023 . 457 91 56 VAL HB H 2.239 0.024 . 458 91 56 VAL HG1 H 1.129 0.024 . 459 91 56 VAL HG2 H 0.983 0.015 . 460 91 56 VAL CA C 66.816 0.071 . 461 91 56 VAL CB C 31.668 0.242 . 462 91 56 VAL CG1 C 24.108 0.018 . 463 91 56 VAL CG2 C 21.913 0.023 . 464 91 56 VAL N N 118.189 0.044 . 465 92 57 ASN H H 8.736 0.006 . 466 92 57 ASN HA H 4.048 0.013 . 467 92 57 ASN HB2 H 2.796 0.023 . 468 92 57 ASN HB3 H 2.543 0.017 . 469 92 57 ASN CA C 56.178 0.066 . 470 92 57 ASN CB C 38.033 0.132 . 471 92 57 ASN N N 118.405 0.035 . 472 93 58 LYS H H 7.902 0.009 . 473 93 58 LYS HA H 3.940 0.013 . 474 93 58 LYS HB2 H 1.869 0.025 . 475 93 58 LYS HB3 H 1.869 0.025 . 476 93 58 LYS HG2 H 1.532 0.007 . 477 93 58 LYS HG3 H 1.426 0.010 . 478 93 58 LYS HD2 H 1.694 0.009 . 479 93 58 LYS HD3 H 1.694 0.009 . 480 93 58 LYS HE2 H 2.964 0.010 . 481 93 58 LYS HE3 H 2.964 0.010 . 482 93 58 LYS CA C 59.111 0.105 . 483 93 58 LYS CB C 32.289 0.123 . 484 93 58 LYS CG C 25.172 0.035 . 485 93 58 LYS CD C 29.257 0.065 . 486 93 58 LYS CE C 41.803 0.027 . 487 93 58 LYS N N 117.301 0.032 . 488 94 59 ALA H H 7.298 0.006 . 489 94 59 ALA HA H 4.067 0.006 . 490 94 59 ALA HB H 1.415 0.018 . 491 94 59 ALA CA C 54.305 0.050 . 492 94 59 ALA CB C 18.861 0.151 . 493 94 59 ALA N N 120.356 0.037 . 494 95 60 VAL H H 7.277 0.009 . 495 95 60 VAL HA H 4.391 0.020 . 496 95 60 VAL HB H 2.145 0.014 . 497 95 60 VAL HG1 H 0.545 0.015 . 498 95 60 VAL HG2 H 0.483 0.019 . 499 95 60 VAL CA C 60.368 0.200 . 500 95 60 VAL CB C 30.947 0.174 . 501 95 60 VAL CG1 C 22.253 0.041 . 502 95 60 VAL CG2 C 18.879 0.017 . 503 95 60 VAL N N 107.391 0.023 . 504 96 61 LYS H H 6.996 0.031 . 505 96 61 LYS HA H 3.809 0.021 . 506 96 61 LYS HB2 H 1.926 0.024 . 507 96 61 LYS HB3 H 1.791 0.014 . 508 96 61 LYS HG2 H 1.372 0.017 . 509 96 61 LYS HG3 H 1.372 0.017 . 510 96 61 LYS HD2 H 1.645 0.004 . 511 96 61 LYS HD3 H 1.645 0.004 . 512 96 61 LYS HE2 H 2.948 0.013 . 513 96 61 LYS HE3 H 2.948 0.013 . 514 96 61 LYS CA C 59.702 0.059 . 515 96 61 LYS CB C 32.574 0.142 . 516 96 61 LYS CG C 24.269 0.085 . 517 96 61 LYS CD C 29.477 0.000 . 518 96 61 LYS CE C 45.279 0.000 . 519 96 61 LYS N N 120.439 0.031 . 520 97 62 GLU H H 8.316 0.010 . 521 97 62 GLU HA H 3.990 0.019 . 522 97 62 GLU HB2 H 1.835 0.018 . 523 97 62 GLU HB3 H 1.835 0.018 . 524 97 62 GLU HG2 H 2.221 0.018 . 525 97 62 GLU HG3 H 2.221 0.018 . 526 97 62 GLU CA C 54.957 7.923 . 527 97 62 GLU CB C 28.692 0.084 . 528 97 62 GLU CG C 36.626 0.077 . 529 97 62 GLU N N 117.960 0.051 . 530 98 63 GLU H H 8.557 0.005 . 531 98 63 GLU HA H 3.934 0.018 . 532 98 63 GLU HB2 H 1.985 0.000 . 533 98 63 GLU HB3 H 1.985 0.000 . 534 98 63 GLU HG2 H 2.148 0.015 . 535 98 63 GLU HG3 H 2.148 0.015 . 536 98 63 GLU CA C 59.626 0.044 . 537 98 63 GLU CB C 28.532 0.000 . 538 98 63 GLU CG C 37.515 0.116 . 539 98 63 GLU N N 120.877 0.034 . 540 99 64 LEU H H 8.008 0.009 . 541 99 64 LEU HA H 3.969 0.006 . 542 99 64 LEU HB2 H 1.582 0.019 . 543 99 64 LEU HB3 H 1.410 0.011 . 544 99 64 LEU HG H 1.431 0.002 . 545 99 64 LEU HD1 H 0.473 0.011 . 546 99 64 LEU HD2 H 0.272 0.013 . 547 99 64 LEU CA C 56.218 0.052 . 548 99 64 LEU CB C 41.561 0.111 . 549 99 64 LEU CG C 26.216 0.019 . 550 99 64 LEU CD1 C 25.313 0.031 . 551 99 64 LEU CD2 C 22.426 0.057 . 552 99 64 LEU N N 117.028 0.069 . 553 100 65 GLN HA H 4.121 0.017 . 554 100 65 GLN HB2 H 2.399 0.017 . 555 100 65 GLN HB3 H 2.399 0.017 . 556 100 65 GLN HG2 H 2.472 0.000 . 557 100 65 GLN HG3 H 2.401 0.000 . 558 100 65 GLN CA C 57.277 0.090 . 559 100 65 GLN CB C 28.805 0.091 . 560 100 65 GLN CG C 34.065 0.038 . 561 101 66 GLU H H 7.886 0.006 . 562 101 66 GLU HA H 4.460 0.030 . 563 101 66 GLU HB2 H 2.180 0.004 . 564 101 66 GLU HB3 H 2.180 0.004 . 565 101 66 GLU HG2 H 2.273 0.019 . 566 101 66 GLU HG3 H 2.207 0.013 . 567 101 66 GLU CA C 55.702 0.103 . 568 101 66 GLU CB C 30.120 0.104 . 569 101 66 GLU CG C 35.839 0.064 . 570 101 66 GLU N N 116.295 0.090 . 571 102 67 ILE H H 7.333 0.009 . 572 102 67 ILE HA H 4.252 0.013 . 573 102 67 ILE HB H 1.820 0.016 . 574 102 67 ILE HG12 H 1.571 0.008 . 575 102 67 ILE HG13 H 1.121 0.002 . 576 102 67 ILE HG2 H 1.009 0.018 . 577 102 67 ILE HD1 H 0.746 0.013 . 578 102 67 ILE CA C 61.122 0.034 . 579 102 67 ILE CB C 39.868 0.033 . 580 102 67 ILE CG1 C 26.988 0.036 . 581 102 67 ILE CG2 C 18.669 0.030 . 582 102 67 ILE CD1 C 14.244 0.019 . 583 102 67 ILE N N 117.984 0.038 . 584 103 68 HIS HA H 4.655 0.014 . 585 103 68 HIS HB2 H 3.160 0.020 . 586 103 68 HIS HB3 H 3.160 0.020 . 587 103 68 HIS CA C 57.453 0.057 . 588 103 68 HIS CB C 31.378 0.233 . 589 104 69 ALA H H 7.799 0.009 . 590 104 69 ALA HA H 4.639 0.023 . 591 104 69 ALA HB H 1.355 0.017 . 592 104 69 ALA CA C 51.812 0.088 . 593 104 69 ALA CB C 20.597 0.180 . 594 104 69 ALA N N 121.946 0.063 . 595 105 70 PHE H H 8.452 0.015 . 596 105 70 PHE HA H 4.477 0.028 . 597 105 70 PHE HB2 H 2.941 0.026 . 598 105 70 PHE HB3 H 2.941 0.026 . 599 105 70 PHE CA C 56.352 0.125 . 600 105 70 PHE CB C 42.111 0.314 . 601 105 70 PHE N N 121.892 0.047 . 602 106 71 SER H H 8.003 0.016 . 603 106 71 SER HA H 4.583 0.017 . 604 106 71 SER HB2 H 3.798 0.019 . 605 106 71 SER HB3 H 3.750 0.001 . 606 106 71 SER CA C 56.218 0.184 . 607 106 71 SER CB C 64.832 0.051 . 608 106 71 SER N N 120.215 0.116 . 609 107 72 CYS H H 8.541 0.005 . 610 107 72 CYS HA H 5.559 0.020 . 611 107 72 CYS HB2 H 2.682 0.017 . 612 107 72 CYS HB3 H 2.367 0.022 . 613 107 72 CYS CA C 55.837 0.054 . 614 107 72 CYS CB C 30.321 0.153 . 615 107 72 CYS N N 119.707 0.061 . 616 108 73 LYS H H 8.631 0.004 . 617 108 73 LYS HA H 4.369 0.015 . 618 108 73 LYS HB2 H 1.622 0.028 . 619 108 73 LYS HB3 H 1.622 0.028 . 620 108 73 LYS HG2 H 1.418 0.018 . 621 108 73 LYS HG3 H 1.418 0.018 . 622 108 73 LYS HD2 H 1.816 0.005 . 623 108 73 LYS HD3 H 1.816 0.005 . 624 108 73 LYS HE2 H 2.958 0.022 . 625 108 73 LYS HE3 H 2.958 0.022 . 626 108 73 LYS CA C 55.475 0.050 . 627 108 73 LYS CB C 35.491 0.141 . 628 108 73 LYS CG C 25.113 0.038 . 629 108 73 LYS CD C 29.115 0.041 . 630 108 73 LYS CE C 41.843 0.000 . 631 108 73 LYS N N 127.273 0.030 . 632 109 74 CYS H H 7.775 0.015 . 633 109 74 CYS HA H 5.030 0.020 . 634 109 74 CYS HB2 H 2.038 0.014 . 635 109 74 CYS HB3 H 2.038 0.014 . 636 109 74 CYS CA C 56.267 0.200 . 637 109 74 CYS CB C 30.712 0.151 . 638 109 74 CYS N N 119.408 0.073 . 639 110 75 TYR H H 9.059 0.009 . 640 110 75 TYR HA H 5.510 0.016 . 641 110 75 TYR HB2 H 3.860 0.013 . 642 110 75 TYR HB3 H 2.649 0.023 . 643 110 75 TYR CA C 55.999 0.061 . 644 110 75 TYR CB C 44.241 0.094 . 645 110 75 TYR N N 123.124 0.022 . 646 111 76 THR H H 9.116 0.010 . 647 111 76 THR HA H 4.957 0.004 . 648 111 76 THR HB H 4.838 0.032 . 649 111 76 THR HG2 H 1.366 0.019 . 650 111 76 THR CA C 60.764 0.120 . 651 111 76 THR CB C 69.516 0.005 . 652 111 76 THR CG2 C 21.907 0.032 . 653 111 76 THR N N 112.492 0.066 . 654 112 77 GLU H H 8.876 0.011 . 655 112 77 GLU HA H 3.669 0.018 . 656 112 77 GLU HB2 H 1.785 0.028 . 657 112 77 GLU HB3 H 1.785 0.028 . 658 112 77 GLU HG2 H 2.076 0.027 . 659 112 77 GLU HG3 H 2.076 0.027 . 660 112 77 GLU CA C 61.804 0.068 . 661 112 77 GLU CB C 28.180 0.176 . 662 112 77 GLU CG C 37.300 0.219 . 663 112 77 GLU N N 119.502 0.044 . 664 113 78 GLU H H 9.329 0.002 . 665 113 78 GLU HA H 4.015 0.022 . 666 113 78 GLU HB2 H 2.116 0.019 . 667 113 78 GLU HB3 H 1.918 0.024 . 668 113 78 GLU HG2 H 2.239 0.009 . 669 113 78 GLU HG3 H 2.239 0.009 . 670 113 78 GLU CA C 59.255 0.082 . 671 113 78 GLU CB C 29.064 0.135 . 672 113 78 GLU CG C 36.043 0.000 . 673 113 78 GLU N N 121.399 0.033 . 674 114 79 GLU H H 7.763 0.010 . 675 114 79 GLU HA H 3.907 0.020 . 676 114 79 GLU HB2 H 2.608 0.014 . 677 114 79 GLU HB3 H 2.608 0.014 . 678 114 79 GLU HG2 H 2.479 0.030 . 679 114 79 GLU HG3 H 2.479 0.030 . 680 114 79 GLU CA C 58.710 0.098 . 681 114 79 GLU CB C 30.354 0.099 . 682 114 79 GLU N N 119.490 0.044 . 683 115 80 TRP H H 8.619 0.008 . 684 115 80 TRP HA H 4.198 0.012 . 685 115 80 TRP HB2 H 3.280 0.012 . 686 115 80 TRP HB3 H 3.150 0.018 . 687 115 80 TRP CA C 58.554 0.111 . 688 115 80 TRP CB C 31.403 0.145 . 689 115 80 TRP N N 119.932 0.027 . 690 116 81 SER H H 8.108 0.007 . 691 116 81 SER HA H 3.960 0.000 . 692 116 81 SER CA C 61.088 0.081 . 693 116 81 SER CB C 62.498 0.155 . 694 116 81 SER N N 113.193 0.069 . 695 117 82 LYS H H 7.013 0.043 . 696 117 82 LYS HA H 4.100 0.015 . 697 117 82 LYS HB2 H 1.876 0.023 . 698 117 82 LYS HB3 H 1.756 0.016 . 699 117 82 LYS HG2 H 1.404 0.012 . 700 117 82 LYS HG3 H 1.404 0.012 . 701 117 82 LYS HD2 H 1.594 0.027 . 702 117 82 LYS HD3 H 1.594 0.027 . 703 117 82 LYS HE2 H 2.900 0.014 . 704 117 82 LYS HE3 H 2.900 0.014 . 705 117 82 LYS CA C 57.031 0.090 . 706 117 82 LYS CB C 32.488 0.160 . 707 117 82 LYS CD C 28.732 0.046 . 708 117 82 LYS CE C 42.011 0.064 . 709 117 82 LYS N N 118.303 0.030 . 710 118 83 ILE H H 7.206 0.002 . 711 118 83 ILE HA H 3.726 0.013 . 712 118 83 ILE HB H 1.439 0.008 . 713 118 83 ILE HG12 H 1.093 0.023 . 714 118 83 ILE HG13 H 0.985 0.010 . 715 118 83 ILE HG2 H 0.484 0.004 . 716 118 83 ILE HD1 H 0.429 0.024 . 717 118 83 ILE CA C 62.168 0.077 . 718 118 83 ILE CB C 37.726 0.264 . 719 118 83 ILE CG1 C 27.668 0.028 . 720 118 83 ILE CG2 C 17.188 0.020 . 721 118 83 ILE CD1 C 12.305 0.018 . 722 118 83 ILE N N 120.038 0.045 . 723 119 84 VAL H H 7.614 0.003 . 724 119 84 VAL HA H 3.364 0.017 . 725 119 84 VAL HB H 1.299 0.011 . 726 119 84 VAL HG1 H 0.405 0.009 . 727 119 84 VAL HG2 H 0.405 0.009 . 728 119 84 VAL CA C 63.557 0.109 . 729 119 84 VAL CB C 31.369 0.183 . 730 119 84 VAL CG1 C 20.571 0.030 . 731 119 84 VAL CG2 C 20.571 0.030 . 732 119 84 VAL N N 120.497 0.028 . 733 120 85 VAL H H 7.276 0.007 . 734 120 85 VAL HA H 3.872 0.017 . 735 120 85 VAL HB H 2.007 0.017 . 736 120 85 VAL HG1 H 0.809 0.020 . 737 120 85 VAL HG2 H 0.809 0.020 . 738 120 85 VAL CA C 62.772 0.054 . 739 120 85 VAL CB C 31.721 0.265 . 740 120 85 VAL CG1 C 20.877 0.031 . 741 120 85 VAL CG2 C 20.877 0.031 . 742 120 85 VAL N N 119.315 0.036 . 743 121 86 LEU H H 7.784 0.003 . 744 121 86 LEU HA H 4.185 0.012 . 745 121 86 LEU HB2 H 1.574 0.020 . 746 121 86 LEU HB3 H 1.414 0.014 . 747 121 86 LEU HD1 H 0.835 0.004 . 748 121 86 LEU HD2 H 0.776 0.004 . 749 121 86 LEU CA C 55.244 0.140 . 750 121 86 LEU CB C 42.100 0.134 . 751 121 86 LEU CD1 C 25.044 0.001 . 752 121 86 LEU CD2 C 22.736 0.000 . 753 121 86 LEU N N 123.604 0.017 . 754 122 87 GLU H H 8.145 0.006 . 755 122 87 GLU HA H 4.103 0.013 . 756 122 87 GLU HB2 H 1.830 0.021 . 757 122 87 GLU HB3 H 1.830 0.021 . 758 122 87 GLU HG2 H 2.157 0.005 . 759 122 87 GLU HG3 H 2.057 0.004 . 760 122 87 GLU CA C 56.706 0.108 . 761 122 87 GLU CB C 29.791 0.123 . 762 122 87 GLU CG C 36.256 0.000 . 763 122 87 GLU N N 119.850 0.033 . 764 123 88 HIS H H 8.013 0.010 . 765 123 88 HIS CA C 56.304 0.000 . 766 123 88 HIS CB C 30.305 0.000 . 767 123 88 HIS N N 119.176 0.025 . stop_ save_