data_19849 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of reduced BolA2 from Arabidopsis thaliana ; _BMRB_accession_number 19849 _BMRB_flat_file_name bmr19849.str _Entry_type original _Submission_date 2014-03-13 _Accession_date 2014-03-13 _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 RORET THOMAS . . 2 TSAN PASCALE . . 3 COUTURIER JEREMY . . 4 ROUHIER NICOLAS . . 5 DIDIERJEAN CLAUDE . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 385 "13C chemical shifts" 244 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-29 update BMRB 'update entry citation' 2014-07-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19850 'GrxS14-BolA2 apo-heterodimer from Arabidopsis thaliana' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and Spectroscopic Insights into BolA-Glutaredoxin Complexes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25012657 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roret Thomas . . 2 Tsan Pascale . . 3 Couturier Jeremy . . 4 Zhang Bo . . 5 Johnson Michael K. . 6 Rouhier Nicolas . . 7 Didierjean Claude . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 289 _Journal_issue 35 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24588 _Page_last 24598 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'reduced BolA2 from Arabidopsis thaliana' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'reduced BolA2 from Arabidopsis thaliana' $BolA2 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_BolA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BolA2 _Molecular_mass 10389.931 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MVTKEQVEASLTSKLKPIHL EVIDISGGCGSSFEVEVVSE QFEGKRLLERHRMVNAALEE EMKEIHALSIKKAQTPQQWK PPSQDSATLTKDA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 VAL 3 THR 4 LYS 5 GLU 6 GLN 7 VAL 8 GLU 9 ALA 10 SER 11 LEU 12 THR 13 SER 14 LYS 15 LEU 16 LYS 17 PRO 18 ILE 19 HIS 20 LEU 21 GLU 22 VAL 23 ILE 24 ASP 25 ILE 26 SER 27 GLY 28 GLY 29 CYS 30 GLY 31 SER 32 SER 33 PHE 34 GLU 35 VAL 36 GLU 37 VAL 38 VAL 39 SER 40 GLU 41 GLN 42 PHE 43 GLU 44 GLY 45 LYS 46 ARG 47 LEU 48 LEU 49 GLU 50 ARG 51 HIS 52 ARG 53 MET 54 VAL 55 ASN 56 ALA 57 ALA 58 LEU 59 GLU 60 GLU 61 GLU 62 MET 63 LYS 64 GLU 65 ILE 66 HIS 67 ALA 68 LEU 69 SER 70 ILE 71 LYS 72 LYS 73 ALA 74 GLN 75 THR 76 PRO 77 GLN 78 GLN 79 TRP 80 LYS 81 PRO 82 PRO 83 SER 84 GLN 85 ASP 86 SER 87 ALA 88 THR 89 LEU 90 THR 91 LYS 92 ASP 93 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 2MM9 "Solution Structure Of Reduced Bola2 From Arabidopsis Thaliana" 100.00 93 100.00 100.00 1.40e-59 PDB 2MMA "Nmr-based Docking Model Of Grxs14-bola2 Apo-heterodimer From Arabidopsis Thaliana" 86.02 80 100.00 100.00 2.93e-49 PDB 4PUH "Oxidized Bola2 From Arabidopsis Thaliana" 100.00 93 100.00 100.00 1.40e-59 DBJ BAB09404 "unnamed protein product [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.40e-59 DBJ BAF00125 "hypothetical protein [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.40e-59 GB AAM65194 "unknown [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.40e-59 GB AAO24583 "At5g09830 [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.40e-59 GB AED91453 "BolA-like family protein [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.40e-59 GB EFH49685 "hypothetical protein ARALYDRAFT_487805 [Arabidopsis lyrata subsp. lyrata]" 100.00 93 97.85 100.00 6.43e-59 REF NP_568217 "protein BolA2 [Arabidopsis thaliana]" 100.00 93 100.00 100.00 1.40e-59 REF XP_002873426 "hypothetical protein ARALYDRAFT_487805 [Arabidopsis lyrata subsp. lyrata]" 100.00 93 97.85 100.00 6.43e-59 SP Q9FIC3 "RecName: Full=Protein BOLA2" 100.00 93 100.00 100.00 1.40e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BolA2 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $BolA2 'recombinant technology' . Escherichia coli . pET3d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BolA2 0.9 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 50 mM 'natural abundance' azide 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BolA2 0.9 mM '[U-100% 15N]' 'phosphate buffer' 50 mM 'natural abundance' azide 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' refinement 'structure solution' stop_ _Details . save_ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.05 . M pH 6 . 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' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D 1H-15N TOCSY' 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 'reduced BolA2 from Arabidopsis thaliana' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.177 0.000 1 2 1 1 MET C C 173.409 0.000 1 3 1 1 MET CA C 51.836 0.004 1 4 2 2 VAL H H 8.729 0.028 1 5 2 2 VAL HA H 4.508 0.024 1 6 2 2 VAL HB H 1.898 0.001 1 7 2 2 VAL HG1 H 0.891 0.023 2 8 2 2 VAL HG2 H 0.770 0.023 2 9 2 2 VAL C C 174.797 0.000 1 10 2 2 VAL CA C 61.285 0.069 1 11 2 2 VAL CB C 33.821 0.000 1 12 2 2 VAL N N 120.462 0.072 1 13 3 3 THR H H 7.740 0.029 1 14 3 3 THR HA H 4.794 0.014 1 15 3 3 THR HB H 4.270 0.000 1 16 3 3 THR C C 175.419 0.064 1 17 3 3 THR CA C 59.466 0.145 1 18 3 3 THR N N 113.531 0.106 1 19 4 4 LYS H H 9.168 0.026 1 20 4 4 LYS HA H 3.437 0.014 1 21 4 4 LYS HB2 H 2.017 0.011 2 22 4 4 LYS HB3 H 1.836 0.004 2 23 4 4 LYS HG2 H 1.281 0.008 2 24 4 4 LYS HG3 H 1.490 0.006 2 25 4 4 LYS HE3 H 3.504 0.000 1 26 4 4 LYS C C 177.186 0.000 1 27 4 4 LYS CA C 59.716 0.084 1 28 4 4 LYS CB C 33.210 0.000 1 29 4 4 LYS N N 121.981 0.014 1 30 5 5 GLU H H 8.835 0.023 1 31 5 5 GLU HA H 4.052 0.021 1 32 5 5 GLU HB2 H 1.882 0.017 2 33 5 5 GLU HB3 H 2.036 0.004 2 34 5 5 GLU HG2 H 2.503 0.000 1 35 5 5 GLU C C 179.351 0.000 1 36 5 5 GLU CA C 60.508 0.070 1 37 5 5 GLU CB C 28.394 0.000 1 38 5 5 GLU N N 117.723 0.076 1 39 6 6 GLN H H 7.867 0.023 1 40 6 6 GLN HA H 4.009 0.023 1 41 6 6 GLN HB2 H 2.033 0.011 1 42 6 6 GLN HG2 H 2.388 0.015 2 43 6 6 GLN HG3 H 2.233 0.010 2 44 6 6 GLN HE21 H 6.934 0.007 1 45 6 6 GLN HE22 H 7.687 0.007 1 46 6 6 GLN C C 178.109 0.000 1 47 6 6 GLN CA C 58.878 0.087 1 48 6 6 GLN CB C 28.873 0.000 1 49 6 6 GLN N N 122.133 0.044 1 50 6 6 GLN NE2 N 111.949 0.044 1 51 7 7 VAL H H 7.447 0.027 1 52 7 7 VAL HA H 3.137 0.017 1 53 7 7 VAL HB H 1.654 0.000 1 54 7 7 VAL HG1 H 0.393 0.014 2 55 7 7 VAL HG2 H 0.054 0.009 2 56 7 7 VAL C C 177.807 0.000 1 57 7 7 VAL CA C 66.513 0.019 1 58 7 7 VAL CB C 31.241 0.000 1 59 7 7 VAL N N 120.130 0.070 1 60 8 8 GLU H H 8.529 0.028 1 61 8 8 GLU HA H 3.570 0.004 1 62 8 8 GLU HB2 H 1.848 0.015 2 63 8 8 GLU HB3 H 2.060 0.018 2 64 8 8 GLU C C 174.166 0.022 1 65 8 8 GLU CA C 59.699 0.023 1 66 8 8 GLU CB C 29.844 0.000 1 67 8 8 GLU N N 117.342 0.082 1 68 9 9 ALA H H 8.301 0.032 1 69 9 9 ALA HA H 4.420 0.017 1 70 9 9 ALA C C 177.996 0.000 1 71 9 9 ALA CA C 55.523 0.000 1 72 9 9 ALA N N 124.344 0.179 1 73 10 10 SER H H 8.303 0.014 1 74 10 10 SER HA H 4.374 0.022 1 75 10 10 SER HB3 H 3.799 0.016 1 76 10 10 SER C C 175.219 0.000 1 77 10 10 SER CA C 62.207 0.000 1 78 10 10 SER N N 117.198 0.858 1 79 11 11 LEU H H 7.973 0.021 1 80 11 11 LEU HA H 3.814 0.013 1 81 11 11 LEU HB2 H 0.926 0.017 2 82 11 11 LEU HB3 H 1.864 0.006 2 83 11 11 LEU HD2 H 0.791 0.026 1 84 11 11 LEU C C 179.247 0.000 1 85 11 11 LEU CA C 58.209 0.048 1 86 11 11 LEU CB C 42.528 0.000 1 87 11 11 LEU N N 118.287 0.040 1 88 12 12 THR H H 8.440 0.026 1 89 12 12 THR HA H 3.530 0.020 1 90 12 12 THR HB H 4.173 0.012 1 91 12 12 THR HG2 H 1.107 0.009 1 92 12 12 THR C C 176.464 0.000 1 93 12 12 THR CA C 67.016 0.083 1 94 12 12 THR CB C 68.586 0.000 1 95 12 12 THR N N 116.416 0.074 1 96 13 13 SER H H 8.022 0.027 1 97 13 13 SER HA H 4.105 0.021 1 98 13 13 SER HB3 H 3.937 0.013 1 99 13 13 SER C C 176.285 0.000 1 100 13 13 SER CA C 61.032 0.084 1 101 13 13 SER CB C 63.045 0.000 1 102 13 13 SER N N 115.144 0.090 1 103 14 14 LYS H H 7.466 0.026 1 104 14 14 LYS HA H 4.310 0.014 1 105 14 14 LYS HB2 H 1.798 0.019 1 106 14 14 LYS C C 178.041 0.000 1 107 14 14 LYS CA C 57.842 0.027 1 108 14 14 LYS CB C 33.857 0.000 1 109 14 14 LYS N N 116.028 0.081 1 110 15 15 LEU H H 7.842 0.022 1 111 15 15 LEU HA H 4.419 0.017 1 112 15 15 LEU HB2 H 1.004 0.018 2 113 15 15 LEU HB3 H 1.624 0.013 2 114 15 15 LEU HD2 H 0.652 0.002 1 115 15 15 LEU CA C 53.924 0.094 1 116 15 15 LEU CB C 42.360 0.000 1 117 15 15 LEU N N 114.405 0.036 1 118 16 16 LYS H H 7.421 0.023 1 119 16 16 LYS HA H 4.120 0.023 1 120 16 16 LYS HB2 H 1.755 0.019 1 121 16 16 LYS HG2 H 1.286 0.021 1 122 16 16 LYS CA C 56.297 0.000 1 123 16 16 LYS N N 116.513 0.062 1 124 17 17 PRO C C 177.159 0.000 1 125 17 17 PRO CA C 62.895 0.035 1 126 17 17 PRO CB C 33.307 0.000 1 127 18 18 ILE H H 7.917 0.020 1 128 18 18 ILE HA H 4.294 0.000 1 129 18 18 ILE HB H 1.753 0.006 1 130 18 18 ILE HG12 H 0.868 0.000 2 131 18 18 ILE HG13 H 1.253 0.008 2 132 18 18 ILE HD1 H 1.029 0.020 1 133 18 18 ILE C C 175.085 0.000 1 134 18 18 ILE CA C 61.027 0.033 1 135 18 18 ILE CB C 39.016 0.000 1 136 18 18 ILE N N 116.671 0.110 1 137 19 19 HIS H H 6.968 0.027 1 138 19 19 HIS HA H 4.442 0.018 1 139 19 19 HIS HB3 H 2.122 0.019 1 140 19 19 HIS HD2 H 6.260 0.001 1 141 19 19 HIS HE1 H 8.340 0.010 1 142 19 19 HIS C C 171.727 0.000 1 143 19 19 HIS CA C 56.374 0.015 1 144 19 19 HIS CB C 32.559 0.000 1 145 19 19 HIS N N 117.574 0.318 1 146 20 20 LEU H H 7.928 0.134 1 147 20 20 LEU HA H 4.806 0.020 1 148 20 20 LEU HB3 H 1.480 0.024 1 149 20 20 LEU C C 173.636 0.000 1 150 20 20 LEU CA C 53.424 0.010 1 151 20 20 LEU CB C 45.564 0.000 1 152 20 20 LEU N N 128.803 0.264 1 153 21 21 GLU H H 8.703 0.026 1 154 21 21 GLU HA H 4.510 0.027 1 155 21 21 GLU HB2 H 1.902 0.000 2 156 21 21 GLU HB3 H 2.024 0.000 2 157 21 21 GLU HG2 H 1.835 0.012 2 158 21 21 GLU HG3 H 1.670 0.014 2 159 21 21 GLU C C 174.143 0.000 1 160 21 21 GLU CA C 55.709 0.071 1 161 21 21 GLU CB C 33.593 0.000 1 162 21 21 GLU N N 125.639 0.142 1 163 22 22 VAL H H 8.936 0.011 1 164 22 22 VAL HA H 4.617 0.012 1 165 22 22 VAL HB H 1.960 0.000 1 166 22 22 VAL HG2 H 0.684 0.007 1 167 22 22 VAL C C 173.843 0.000 1 168 22 22 VAL CA C 61.359 0.093 1 169 22 22 VAL CB C 33.671 0.000 1 170 22 22 VAL N N 126.675 0.160 1 171 23 23 ILE H H 9.099 0.021 1 172 23 23 ILE HA H 4.473 0.020 1 173 23 23 ILE HB H 1.850 0.006 1 174 23 23 ILE HG12 H 0.814 0.010 1 175 23 23 ILE HG2 H 1.418 0.010 1 176 23 23 ILE HD1 H 1.123 0.000 1 177 23 23 ILE C C 175.007 0.000 1 178 23 23 ILE CA C 59.446 0.020 1 179 23 23 ILE CB C 41.237 0.000 1 180 23 23 ILE N N 126.078 0.028 1 181 24 24 ASP H H 9.152 0.023 1 182 24 24 ASP HA H 4.610 0.017 1 183 24 24 ASP HB2 H 3.037 0.000 2 184 24 24 ASP HB3 H 2.361 0.000 2 185 24 24 ASP C C 176.888 0.000 1 186 24 24 ASP CA C 53.864 0.068 1 187 24 24 ASP CB C 41.032 0.000 1 188 24 24 ASP N N 127.026 0.129 1 189 25 25 ILE H H 7.915 0.019 1 190 25 25 ILE HA H 4.592 0.004 1 191 25 25 ILE HB H 2.066 0.000 1 192 25 25 ILE HG12 H 1.287 0.003 1 193 25 25 ILE HD1 H 0.515 0.001 1 194 25 25 ILE C C 175.765 0.016 1 195 25 25 ILE CA C 61.112 0.082 1 196 25 25 ILE CB C 36.913 0.000 1 197 25 25 ILE N N 123.148 0.033 1 198 26 26 SER H H 9.175 0.032 1 199 26 26 SER HA H 4.520 0.001 1 200 26 26 SER HB2 H 3.571 0.017 2 201 26 26 SER HB3 H 4.067 0.016 2 202 26 26 SER C C 175.488 0.000 1 203 26 26 SER CA C 58.030 0.071 1 204 26 26 SER CB C 64.605 0.000 1 205 26 26 SER N N 119.373 0.041 1 206 27 27 GLY H H 8.417 0.025 1 207 27 27 GLY HA3 H 3.868 0.020 1 208 27 27 GLY C C 175.418 0.000 1 209 27 27 GLY CA C 46.435 0.068 1 210 27 27 GLY N N 111.902 0.048 1 211 28 28 GLY H H 7.864 0.016 1 212 28 28 GLY HA2 H 3.637 0.014 2 213 28 28 GLY HA3 H 4.211 0.015 2 214 28 28 GLY C C 177.627 0.000 1 215 28 28 GLY CA C 45.628 0.093 1 216 28 28 GLY N N 106.936 0.055 1 217 29 29 CYS H H 7.380 0.017 1 218 29 29 CYS HA H 4.363 0.001 1 219 29 29 CYS HB2 H 2.894 0.001 2 220 29 29 CYS HB3 H 2.825 0.000 2 221 29 29 CYS CA C 59.440 0.101 1 222 29 29 CYS CB C 27.858 0.000 1 223 29 29 CYS N N 116.829 0.031 1 224 30 30 GLY H H 8.965 0.046 1 225 30 30 GLY HA2 H 4.080 0.005 2 226 30 30 GLY HA3 H 3.548 0.003 2 227 30 30 GLY C C 173.383 0.000 1 228 30 30 GLY CA C 46.086 0.065 1 229 30 30 GLY N N 111.626 0.087 1 230 31 31 SER H H 8.220 0.020 1 231 31 31 SER HA H 4.639 0.014 1 232 31 31 SER HB2 H 3.632 0.012 2 233 31 31 SER HB3 H 3.742 0.019 2 234 31 31 SER C C 174.246 0.000 1 235 31 31 SER CA C 58.203 0.115 1 236 31 31 SER CB C 64.459 0.000 1 237 31 31 SER N N 111.735 0.052 1 238 32 32 SER H H 7.253 0.023 1 239 32 32 SER HA H 5.346 0.012 1 240 32 32 SER HB2 H 3.393 0.016 2 241 32 32 SER HB3 H 3.500 0.000 2 242 32 32 SER C C 176.363 0.000 1 243 32 32 SER CA C 57.400 0.096 1 244 32 32 SER CB C 62.866 0.000 1 245 32 32 SER N N 116.259 0.056 1 246 33 33 PHE H H 7.995 0.039 1 247 33 33 PHE HA H 5.656 0.016 1 248 33 33 PHE HB2 H 2.793 0.005 2 249 33 33 PHE HB3 H 2.365 0.011 2 250 33 33 PHE HD1 H 6.790 0.023 3 251 33 33 PHE HD2 H 6.790 0.023 3 252 33 33 PHE HE1 H 6.900 0.020 3 253 33 33 PHE HE2 H 6.900 0.020 3 254 33 33 PHE HZ H 7.043 0.007 1 255 33 33 PHE C C 174.163 0.000 1 256 33 33 PHE CA C 56.382 0.028 1 257 33 33 PHE CB C 44.450 0.000 1 258 33 33 PHE N N 118.533 0.112 1 259 34 34 GLU H H 9.436 0.026 1 260 34 34 GLU HA H 5.560 0.019 1 261 34 34 GLU HB3 H 1.932 0.016 1 262 34 34 GLU HG2 H 2.076 0.004 1 263 34 34 GLU C C 175.902 0.000 1 264 34 34 GLU CA C 54.376 0.025 1 265 34 34 GLU CB C 33.543 0.000 1 266 34 34 GLU N N 122.301 0.082 1 267 35 35 VAL H H 8.784 0.026 1 268 35 35 VAL HA H 5.369 0.018 1 269 35 35 VAL HB H 1.778 0.010 1 270 35 35 VAL HG2 H 0.710 0.016 1 271 35 35 VAL C C 174.616 0.000 1 272 35 35 VAL CA C 59.364 0.046 1 273 35 35 VAL CB C 36.178 0.000 1 274 35 35 VAL N N 118.350 0.021 1 275 36 36 GLU H H 8.859 0.026 1 276 36 36 GLU HA H 4.969 0.021 1 277 36 36 GLU HB3 H 1.934 0.016 1 278 36 36 GLU HG2 H 2.356 0.022 1 279 36 36 GLU C C 174.745 0.000 1 280 36 36 GLU CA C 55.191 0.079 1 281 36 36 GLU CB C 33.086 0.000 1 282 36 36 GLU N N 123.537 0.048 1 283 37 37 VAL H H 8.497 0.024 1 284 37 37 VAL HA H 4.612 0.017 1 285 37 37 VAL HB H 1.933 0.017 1 286 37 37 VAL HG1 H 0.915 0.016 2 287 37 37 VAL HG2 H 0.796 0.023 2 288 37 37 VAL C C 172.679 0.000 1 289 37 37 VAL CA C 60.290 0.065 1 290 37 37 VAL CB C 35.021 0.000 1 291 37 37 VAL N N 120.272 0.173 1 292 38 38 VAL H H 8.169 0.016 1 293 38 38 VAL HA H 5.257 0.001 1 294 38 38 VAL HB H 1.375 0.000 1 295 38 38 VAL HG1 H 0.054 0.021 2 296 38 38 VAL HG2 H 0.430 0.018 2 297 38 38 VAL C C 175.842 0.000 1 298 38 38 VAL CA C 59.474 0.077 1 299 38 38 VAL CB C 33.115 0.000 1 300 38 38 VAL N N 127.971 0.033 1 301 39 39 SER H H 8.304 0.054 1 302 39 39 SER HA H 4.821 0.013 1 303 39 39 SER HB3 H 4.532 0.022 1 304 39 39 SER C C 175.323 0.000 1 305 39 39 SER CA C 55.888 0.074 1 306 39 39 SER CB C 64.183 0.000 1 307 39 39 SER N N 117.426 0.105 1 308 40 40 GLU H H 9.911 0.030 1 309 40 40 GLU HA H 4.119 0.012 1 310 40 40 GLU HB3 H 2.085 0.000 1 311 40 40 GLU HG2 H 2.363 0.003 2 312 40 40 GLU HG3 H 2.246 0.019 2 313 40 40 GLU C C 177.887 0.000 1 314 40 40 GLU CA C 58.681 0.091 1 315 40 40 GLU CB C 29.630 0.000 1 316 40 40 GLU N N 131.571 0.052 1 317 41 41 GLN H H 8.219 0.025 1 318 41 41 GLN HA H 3.984 0.008 1 319 41 41 GLN HE21 H 7.283 0.008 1 320 41 41 GLN HE22 H 6.655 0.009 1 321 41 41 GLN C C 176.391 0.000 1 322 41 41 GLN CA C 57.443 0.019 1 323 41 41 GLN CB C 27.903 0.000 1 324 41 41 GLN N N 117.534 0.058 1 325 41 41 GLN NE2 N 109.331 0.029 1 326 42 42 PHE H H 6.894 0.025 1 327 42 42 PHE HA H 4.526 0.014 1 328 42 42 PHE HB2 H 2.968 0.013 1 329 42 42 PHE HD1 H 7.190 0.017 3 330 42 42 PHE HD2 H 7.190 0.017 3 331 42 42 PHE HE1 H 7.247 0.018 3 332 42 42 PHE HE2 H 7.247 0.018 3 333 42 42 PHE HZ H 6.781 0.013 1 334 42 42 PHE C C 175.064 0.000 1 335 42 42 PHE CA C 54.139 0.083 1 336 42 42 PHE CB C 37.636 0.000 1 337 42 42 PHE N N 113.224 0.033 1 338 43 43 GLU H H 7.469 0.027 1 339 43 43 GLU HA H 3.967 0.003 1 340 43 43 GLU HB3 H 1.985 0.000 1 341 43 43 GLU CA C 58.361 0.057 1 342 43 43 GLU CB C 29.234 0.000 1 343 43 43 GLU N N 121.136 0.120 1 344 44 44 GLY H H 9.014 0.023 1 345 44 44 GLY HA2 H 3.691 0.006 2 346 44 44 GLY HA3 H 4.138 0.014 2 347 44 44 GLY C C 174.101 0.000 1 348 44 44 GLY CA C 45.625 0.070 1 349 44 44 GLY N N 114.819 0.051 1 350 45 45 LYS H H 7.932 0.024 1 351 45 45 LYS HA H 4.689 0.000 1 352 45 45 LYS HB2 H 1.909 0.014 2 353 45 45 LYS HB3 H 1.567 0.006 2 354 45 45 LYS HG2 H 1.458 0.016 2 355 45 45 LYS HG3 H 1.311 0.018 2 356 45 45 LYS HZ H 7.065 0.000 1 357 45 45 LYS C C 177.858 0.000 1 358 45 45 LYS CA C 53.561 0.007 1 359 45 45 LYS CB C 33.441 0.000 1 360 45 45 LYS N N 118.678 0.034 1 361 46 46 ARG H H 9.288 0.027 1 362 46 46 ARG HA H 4.293 0.001 1 363 46 46 ARG HB2 H 1.753 0.002 2 364 46 46 ARG HB3 H 2.076 0.000 2 365 46 46 ARG CA C 55.779 0.000 1 366 46 46 ARG N N 125.430 0.031 1 367 47 47 LEU H H 8.320 0.005 1 368 47 47 LEU HA H 3.702 0.002 1 369 47 47 LEU HB2 H 1.018 0.014 2 370 47 47 LEU HB3 H 1.443 0.019 2 371 47 47 LEU C C 178.476 0.000 1 372 47 47 LEU CA C 60.689 0.000 1 373 47 47 LEU N N 124.205 0.043 1 374 48 48 LEU H H 8.587 0.016 1 375 48 48 LEU HA H 3.772 0.016 1 376 48 48 LEU HB2 H 1.414 0.017 2 377 48 48 LEU HB3 H 1.583 0.014 2 378 48 48 LEU HD1 H 0.856 0.023 1 379 48 48 LEU C C 179.985 0.000 1 380 48 48 LEU CA C 58.623 0.000 1 381 48 48 LEU N N 115.874 0.102 1 382 49 49 GLU H H 6.964 0.023 1 383 49 49 GLU HA H 4.108 0.016 1 384 49 49 GLU HB3 H 1.985 0.009 1 385 49 49 GLU HG2 H 2.275 0.010 1 386 49 49 GLU C C 177.944 0.000 1 387 49 49 GLU CA C 58.418 0.000 1 388 49 49 GLU N N 118.216 0.046 1 389 50 50 ARG H H 7.991 0.015 1 390 50 50 ARG HA H 3.917 0.005 1 391 50 50 ARG HB2 H 1.758 0.017 1 392 50 50 ARG CA C 59.074 0.000 1 393 50 50 ARG CB C 29.011 0.000 1 394 50 50 ARG N N 119.674 0.162 1 395 51 51 HIS H H 8.294 0.017 1 396 51 51 HIS HA H 3.996 0.023 1 397 51 51 HIS HB3 H 3.234 0.010 1 398 51 51 HIS HD2 H 6.214 0.001 1 399 51 51 HIS HE1 H 7.705 0.001 1 400 51 51 HIS C C 176.638 0.000 1 401 51 51 HIS N N 117.056 0.043 1 402 52 52 ARG H H 8.001 0.023 1 403 52 52 ARG HA H 4.218 0.000 1 404 52 52 ARG HB2 H 1.967 0.010 1 405 52 52 ARG C C 179.014 0.000 1 406 52 52 ARG CA C 59.992 0.000 1 407 52 52 ARG CB C 29.559 0.000 1 408 52 52 ARG N N 120.626 0.407 1 409 53 53 MET H H 8.162 0.022 1 410 53 53 MET HA H 4.006 0.019 1 411 53 53 MET HB2 H 2.544 0.012 2 412 53 53 MET HB3 H 2.546 0.004 2 413 53 53 MET C C 179.286 0.000 1 414 53 53 MET CA C 59.404 0.074 1 415 53 53 MET CB C 34.976 0.000 1 416 53 53 MET N N 119.087 0.042 1 417 54 54 VAL H H 7.790 0.021 1 418 54 54 VAL HA H 3.425 0.014 1 419 54 54 VAL HB H 2.230 0.013 1 420 54 54 VAL HG2 H 0.703 0.018 1 421 54 54 VAL C C 176.296 0.000 1 422 54 54 VAL CA C 66.833 0.094 1 423 54 54 VAL CB C 31.444 0.000 1 424 54 54 VAL N N 120.886 0.033 1 425 55 55 ASN H H 8.032 0.025 1 426 55 55 ASN HA H 4.013 0.016 1 427 55 55 ASN HB2 H 2.686 0.023 2 428 55 55 ASN HB3 H 2.488 0.000 2 429 55 55 ASN HD21 H 7.047 0.008 1 430 55 55 ASN HD22 H 6.648 0.007 1 431 55 55 ASN C C 178.422 0.000 1 432 55 55 ASN CA C 57.129 0.052 1 433 55 55 ASN CB C 38.867 0.000 1 434 55 55 ASN N N 116.881 0.049 1 435 55 55 ASN ND2 N 108.566 0.047 1 436 56 56 ALA H H 8.578 0.022 1 437 56 56 ALA HA H 4.083 0.009 1 438 56 56 ALA HB H 1.419 0.016 1 439 56 56 ALA C C 180.700 0.000 1 440 56 56 ALA CA C 54.600 0.025 1 441 56 56 ALA CB C 18.262 0.000 1 442 56 56 ALA N N 121.164 0.042 1 443 57 57 ALA H H 7.609 0.021 1 444 57 57 ALA HA H 4.032 0.002 1 445 57 57 ALA HB H 1.402 0.003 1 446 57 57 ALA C C 177.240 0.000 1 447 57 57 ALA CA C 54.087 0.042 1 448 57 57 ALA CB C 18.462 0.000 1 449 57 57 ALA N N 121.156 0.088 1 450 58 58 LEU H H 6.995 0.030 1 451 58 58 LEU HA H 4.895 0.016 1 452 58 58 LEU HB2 H 1.681 0.016 2 453 58 58 LEU HB3 H 1.543 0.012 2 454 58 58 LEU C C 176.446 0.000 1 455 58 58 LEU CA C 52.521 0.029 1 456 58 58 LEU CB C 42.753 0.000 1 457 58 58 LEU N N 116.065 0.019 1 458 59 59 GLU H H 7.034 0.030 1 459 59 59 GLU HA H 3.774 0.000 1 460 59 59 GLU HB2 H 1.928 0.023 2 461 59 59 GLU HB3 H 1.990 0.001 2 462 59 59 GLU CA C 60.736 0.058 1 463 59 59 GLU CB C 30.007 0.000 1 464 59 59 GLU N N 120.288 0.070 1 465 60 60 GLU H H 8.622 0.034 1 466 60 60 GLU HA H 4.030 0.001 1 467 60 60 GLU HB3 H 1.829 0.001 1 468 60 60 GLU HG2 H 2.217 0.000 1 469 60 60 GLU C C 179.270 0.000 1 470 60 60 GLU CA C 58.693 0.068 1 471 60 60 GLU CB C 29.316 0.000 1 472 60 60 GLU N N 116.322 0.166 1 473 61 61 GLU H H 8.946 0.014 1 474 61 61 GLU HA H 3.890 0.022 1 475 61 61 GLU HB2 H 1.657 0.011 2 476 61 61 GLU HB3 H 2.109 0.020 2 477 61 61 GLU C C 179.010 0.000 1 478 61 61 GLU CA C 60.962 0.036 1 479 61 61 GLU CB C 28.475 0.000 1 480 61 61 GLU N N 121.506 0.147 1 481 62 62 MET H H 8.693 0.007 1 482 62 62 MET HA H 4.312 0.014 1 483 62 62 MET HB3 H 2.073 0.021 1 484 62 62 MET CA C 56.302 0.017 1 485 62 62 MET CB C 30.553 0.000 1 486 62 62 MET N N 116.213 0.159 1 487 63 63 LYS H H 7.470 0.040 1 488 63 63 LYS HA H 4.085 0.009 1 489 63 63 LYS HB2 H 1.823 0.010 1 490 63 63 LYS HG2 H 1.412 0.016 1 491 63 63 LYS C C 177.541 0.000 1 492 63 63 LYS CA C 58.728 0.067 1 493 63 63 LYS CB C 32.525 0.000 1 494 63 63 LYS N N 116.969 0.106 1 495 64 64 GLU H H 7.773 0.020 1 496 64 64 GLU HA H 4.465 0.001 1 497 64 64 GLU HB2 H 1.799 0.016 2 498 64 64 GLU HB3 H 2.133 0.000 2 499 64 64 GLU C C 175.679 0.000 1 500 64 64 GLU CA C 55.603 0.023 1 501 64 64 GLU CB C 32.270 0.000 1 502 64 64 GLU N N 115.556 0.055 1 503 65 65 ILE H H 7.502 0.044 1 504 65 65 ILE HA H 4.079 0.015 1 505 65 65 ILE HB H 1.898 0.014 1 506 65 65 ILE HG12 H 0.852 0.017 1 507 65 65 ILE HG2 H 0.955 0.001 1 508 65 65 ILE HD1 H 0.711 0.025 1 509 65 65 ILE CA C 61.708 0.056 1 510 65 65 ILE CB C 40.082 0.000 1 511 65 65 ILE N N 120.461 0.081 1 512 66 66 HIS H H 9.196 0.029 1 513 66 66 HIS HA H 4.545 0.024 1 514 66 66 HIS HB2 H 3.146 0.016 2 515 66 66 HIS HB3 H 3.059 0.000 2 516 66 66 HIS HD2 H 7.047 0.009 1 517 66 66 HIS HE1 H 8.344 0.000 1 518 66 66 HIS CA C 57.683 0.037 1 519 66 66 HIS CB C 30.277 0.000 1 520 66 66 HIS N N 125.683 0.338 1 521 67 67 ALA H H 7.493 0.050 1 522 67 67 ALA HA H 4.424 0.018 1 523 67 67 ALA HB H 1.214 0.016 1 524 67 67 ALA C C 173.834 0.000 1 525 67 67 ALA CA C 52.149 0.040 1 526 67 67 ALA CB C 21.441 0.000 1 527 67 67 ALA N N 120.229 0.156 1 528 68 68 LEU H H 8.557 0.025 1 529 68 68 LEU HA H 4.994 0.017 1 530 68 68 LEU HB2 H 1.786 0.014 2 531 68 68 LEU HB3 H 1.203 0.016 2 532 68 68 LEU C C 175.157 0.000 1 533 68 68 LEU CA C 53.191 0.055 1 534 68 68 LEU CB C 44.768 0.000 1 535 68 68 LEU N N 124.546 0.038 1 536 69 69 SER H H 8.854 0.023 1 537 69 69 SER HA H 4.677 0.009 1 538 69 69 SER HB2 H 3.665 0.017 2 539 69 69 SER HB3 H 3.765 0.012 2 540 69 69 SER C C 173.548 0.000 1 541 69 69 SER CA C 55.803 0.075 1 542 69 69 SER CB C 63.549 0.000 1 543 69 69 SER N N 122.077 0.045 1 544 70 70 ILE H H 8.922 0.027 1 545 70 70 ILE HA H 4.106 0.021 1 546 70 70 ILE HB H 1.019 0.016 1 547 70 70 ILE HG12 H 0.362 0.019 1 548 70 70 ILE C C 175.059 0.000 1 549 70 70 ILE CA C 60.633 0.047 1 550 70 70 ILE CB C 36.427 0.000 1 551 70 70 ILE N N 129.143 0.043 1 552 71 71 LYS H H 8.676 0.016 1 553 71 71 LYS HA H 4.072 0.001 1 554 71 71 LYS HB2 H 1.677 0.000 1 555 71 71 LYS HG2 H 1.418 0.020 2 556 71 71 LYS HG3 H 1.298 0.009 2 557 71 71 LYS C C 177.201 0.000 1 558 71 71 LYS CA C 57.938 0.025 1 559 71 71 LYS CB C 33.426 0.000 1 560 71 71 LYS N N 130.019 0.026 1 561 72 72 LYS H H 7.195 0.018 1 562 72 72 LYS HA H 4.475 0.014 1 563 72 72 LYS HB2 H 1.566 0.008 1 564 72 72 LYS HG2 H 1.312 0.020 1 565 72 72 LYS C C 174.013 0.000 1 566 72 72 LYS CA C 55.964 0.056 1 567 72 72 LYS CB C 37.694 0.000 1 568 72 72 LYS N N 113.659 0.080 1 569 73 73 ALA H H 8.847 0.022 1 570 73 73 ALA HA H 5.202 0.014 1 571 73 73 ALA HB H 0.606 0.017 1 572 73 73 ALA C C 175.410 0.000 1 573 73 73 ALA CA C 50.948 0.081 1 574 73 73 ALA CB C 17.688 0.000 1 575 73 73 ALA N N 129.019 0.060 1 576 74 74 GLN H H 8.398 0.064 1 577 74 74 GLN HA H 4.846 0.017 1 578 74 74 GLN C C 175.603 0.000 1 579 74 74 GLN CA C 54.773 0.069 1 580 74 74 GLN CB C 34.955 0.000 1 581 74 74 GLN N N 120.993 0.112 1 582 75 75 THR H H 8.920 0.033 1 583 75 75 THR HA H 4.866 0.006 1 584 75 75 THR CA C 59.600 0.000 1 585 75 75 THR N N 111.917 0.138 1 586 76 76 PRO C C 177.659 0.000 1 587 76 76 PRO CA C 66.443 0.048 1 588 76 76 PRO CB C 31.876 0.000 1 589 77 77 GLN H H 8.481 0.026 1 590 77 77 GLN HA H 4.066 0.008 1 591 77 77 GLN HB2 H 2.051 0.010 1 592 77 77 GLN HG3 H 2.423 0.002 1 593 77 77 GLN HE21 H 7.413 0.006 1 594 77 77 GLN HE22 H 6.767 0.010 1 595 77 77 GLN C C 177.630 0.000 1 596 77 77 GLN CA C 58.652 0.060 1 597 77 77 GLN CB C 28.238 0.000 1 598 77 77 GLN N N 114.329 0.052 1 599 77 77 GLN NE2 N 109.246 0.039 1 600 78 78 GLN H H 7.503 0.023 1 601 78 78 GLN HA H 4.093 0.018 1 602 78 78 GLN HB2 H 1.890 0.007 1 603 78 78 GLN HG2 H 1.675 0.015 1 604 78 78 GLN HG3 H 2.340 0.000 1 605 78 78 GLN HE21 H 7.595 0.009 1 606 78 78 GLN HE22 H 6.994 0.009 1 607 78 78 GLN C C 176.403 0.000 1 608 78 78 GLN CA C 57.293 0.006 1 609 78 78 GLN CB C 30.974 0.000 1 610 78 78 GLN N N 116.831 0.095 1 611 78 78 GLN NE2 N 112.650 0.028 1 612 79 79 TRP H H 7.668 0.016 1 613 79 79 TRP HA H 4.387 0.005 1 614 79 79 TRP HB2 H 3.173 0.010 2 615 79 79 TRP HB3 H 2.967 0.007 2 616 79 79 TRP HD1 H 7.150 0.013 1 617 79 79 TRP HE1 H 9.959 0.005 1 618 79 79 TRP HE3 H 7.394 0.013 1 619 79 79 TRP HZ2 H 6.681 0.001 1 620 79 79 TRP HZ3 H 6.907 0.001 1 621 79 79 TRP HH2 H 6.967 0.025 1 622 79 79 TRP C C 175.429 0.000 1 623 79 79 TRP CA C 58.561 0.030 1 624 79 79 TRP CB C 30.914 0.000 1 625 79 79 TRP N N 120.561 0.052 1 626 79 79 TRP NE1 N 130.079 0.019 1 627 80 80 LYS H H 7.768 0.022 1 628 80 80 LYS HA H 4.200 0.000 1 629 80 80 LYS HB2 H 1.243 0.011 2 630 80 80 LYS HB3 H 1.464 0.013 2 631 80 80 LYS HG2 H 0.867 0.016 1 632 80 80 LYS CA C 53.038 0.000 1 633 80 80 LYS N N 120.883 0.057 1 634 82 82 PRO C C 176.919 0.000 1 635 82 82 PRO CA C 62.940 0.040 1 636 82 82 PRO CB C 32.026 0.000 1 637 83 83 SER H H 8.264 0.023 1 638 83 83 SER HA H 4.315 0.020 1 639 83 83 SER HB3 H 3.773 0.000 1 640 83 83 SER C C 174.665 0.000 1 641 83 83 SER CA C 58.162 0.010 1 642 83 83 SER CB C 63.831 0.000 1 643 83 83 SER N N 115.592 0.018 1 644 84 84 GLN H H 8.430 0.024 1 645 84 84 GLN HA H 4.289 0.010 1 646 84 84 GLN HB2 H 1.887 0.012 2 647 84 84 GLN HB3 H 2.047 0.009 2 648 84 84 GLN HG3 H 2.278 0.011 1 649 84 84 GLN HE21 H 7.500 0.015 1 650 84 84 GLN HE22 H 6.809 0.012 1 651 84 84 GLN C C 175.598 0.000 1 652 84 84 GLN CA C 55.851 0.033 1 653 84 84 GLN CB C 29.619 0.000 1 654 84 84 GLN N N 122.131 0.034 1 655 84 84 GLN NE2 N 112.463 0.081 1 656 85 85 ASP H H 8.307 0.026 1 657 85 85 ASP HA H 4.534 0.001 1 658 85 85 ASP HB2 H 2.644 0.000 2 659 85 85 ASP HB3 H 2.550 0.000 2 660 85 85 ASP C C 176.431 0.000 1 661 85 85 ASP CA C 54.424 0.033 1 662 85 85 ASP CB C 41.270 0.000 1 663 85 85 ASP N N 121.550 0.033 1 664 86 86 SER H H 8.231 0.023 1 665 86 86 SER HA H 4.316 0.023 1 666 86 86 SER HB3 H 3.819 0.006 1 667 86 86 SER C C 174.590 0.000 1 668 86 86 SER CA C 58.797 0.046 1 669 86 86 SER CB C 63.667 0.000 1 670 86 86 SER N N 116.617 0.036 1 671 87 87 ALA H H 8.312 0.024 1 672 87 87 ALA HA H 4.290 0.019 1 673 87 87 ALA HB H 1.360 0.010 1 674 87 87 ALA C C 178.018 0.000 1 675 87 87 ALA CA C 52.952 0.053 1 676 87 87 ALA CB C 19.117 0.000 1 677 87 87 ALA N N 125.663 0.056 1 678 88 88 THR H H 7.997 0.023 1 679 88 88 THR HA H 4.221 0.014 1 680 88 88 THR HB H 4.100 0.000 1 681 88 88 THR HG1 H 1.128 0.000 1 682 88 88 THR HG2 H 1.140 0.000 1 683 88 88 THR C C 174.488 0.000 1 684 88 88 THR CA C 62.115 0.064 1 685 88 88 THR CB C 69.626 0.000 1 686 88 88 THR N N 112.987 0.046 1 687 89 89 LEU H H 8.119 0.025 1 688 89 89 LEU HA H 4.356 0.011 1 689 89 89 LEU HB3 H 1.502 0.000 1 690 89 89 LEU HG H 0.821 0.002 1 691 89 89 LEU C C 177.367 0.000 1 692 89 89 LEU CA C 55.263 0.056 1 693 89 89 LEU CB C 42.492 0.000 1 694 89 89 LEU N N 124.655 0.041 1 695 90 90 THR H H 8.086 0.024 1 696 90 90 THR HA H 4.261 0.015 1 697 90 90 THR HB H 4.025 0.000 1 698 90 90 THR HG2 H 1.129 0.014 1 699 90 90 THR CA C 61.707 0.023 1 700 90 90 THR CB C 69.825 0.000 1 701 90 90 THR N N 115.527 0.049 1 702 91 91 LYS H H 8.272 0.028 1 703 91 91 LYS HA H 4.293 0.000 1 704 91 91 LYS HB2 H 1.697 0.000 2 705 91 91 LYS HB3 H 1.781 0.000 2 706 91 91 LYS HG2 H 1.352 0.000 1 707 91 91 LYS HD3 H 1.603 0.001 1 708 91 91 LYS C C 175.949 0.000 1 709 91 91 LYS CA C 56.164 0.025 1 710 91 91 LYS CB C 33.259 0.000 1 711 91 91 LYS N N 123.923 0.176 1 712 92 92 ASP H H 8.340 0.027 1 713 92 92 ASP HA H 4.510 0.017 1 714 92 92 ASP HB2 H 2.663 0.000 2 715 92 92 ASP HB3 H 2.518 0.017 2 716 92 92 ASP C C 174.733 0.000 1 717 92 92 ASP CA C 54.535 0.031 1 718 92 92 ASP CB C 41.111 0.000 1 719 92 92 ASP N N 122.237 0.034 1 720 93 93 ALA H H 7.774 0.026 1 721 93 93 ALA HA H 4.029 0.001 1 722 93 93 ALA HB H 1.240 0.000 1 723 93 93 ALA CA C 53.789 0.000 1 724 93 93 ALA N N 129.167 0.031 1 stop_ save_