data_34153 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; M. tuberculosis [4Fe-4S] protein WhiB1 is a four-helix bundle that forms a NO-sensitive complex with sigmaA and regulates the major virulence factor ESX-1 ; _BMRB_accession_number 34153 _BMRB_flat_file_name bmr34153.str _Entry_type original _Submission_date 2017-06-25 _Accession_date 2017-06-25 _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 Williamson M. P. . 2 Green J. . . 3 Hounslow A. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 373 "13C chemical shifts" 322 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-26 original BMRB . stop_ _Original_release_date 2017-07-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; M. tuberculosis [4Fe-4S] protein WhiB1 is a four-helix bundle that forms a NO-sensitive complex with sigmaA and regulates the major virulence factor ESX-1 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kudhair B. K. . 2 Hounslow A. M. . 3 Rolfe M. D. . 4 Crack J. C. . 5 Hunt D. M. . 6 Buxton R. S. . 7 Smith L. J. . 8 'Le Brun' N. E. . 9 Williamson M. P. . 10 Green J. . . stop_ _Journal_abbreviation 'in preparation' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Transcriptional regulator WhiB1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_SF4 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not known' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Transcriptional regulator WhiB1' _Molecular_mass 10383.681 _Mol_thiol_state 'not known' _Details 'The sequence provided begins 9 residues before the start of the folded protein' ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; AGENLYFQGAMDWRHKAVCR DEDPELFFPVGNSGPALAQI ADAKLVCNRCPVTTECLSWA LNTGQDSGVWGGMSEDERRA LKRRNARTKARTGV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 ALA 2 -8 GLY 3 -7 GLU 4 -6 ASN 5 -5 LEU 6 -4 TYR 7 -3 PHE 8 -2 GLN 9 -1 GLY 10 0 ALA 11 1 MET 12 2 ASP 13 3 TRP 14 4 ARG 15 5 HIS 16 6 LYS 17 7 ALA 18 8 VAL 19 9 CYS 20 10 ARG 21 11 ASP 22 12 GLU 23 13 ASP 24 14 PRO 25 15 GLU 26 16 LEU 27 17 PHE 28 18 PHE 29 19 PRO 30 20 VAL 31 21 GLY 32 22 ASN 33 23 SER 34 24 GLY 35 25 PRO 36 26 ALA 37 27 LEU 38 28 ALA 39 29 GLN 40 30 ILE 41 31 ALA 42 32 ASP 43 33 ALA 44 34 LYS 45 35 LEU 46 36 VAL 47 37 CYS 48 38 ASN 49 39 ARG 50 40 CYS 51 41 PRO 52 42 VAL 53 43 THR 54 44 THR 55 45 GLU 56 46 CYS 57 47 LEU 58 48 SER 59 49 TRP 60 50 ALA 61 51 LEU 62 52 ASN 63 53 THR 64 54 GLY 65 55 GLN 66 56 ASP 67 57 SER 68 58 GLY 69 59 VAL 70 60 TRP 71 61 GLY 72 62 GLY 73 63 MET 74 64 SER 75 65 GLU 76 66 ASP 77 67 GLU 78 68 ARG 79 69 ARG 80 70 ALA 81 71 LEU 82 72 LYS 83 73 ARG 84 74 ARG 85 75 ASN 86 76 ALA 87 77 ARG 88 78 THR 89 79 LYS 90 80 ALA 91 81 ARG 92 82 THR 93 83 GLY 94 84 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_SF4 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'IRON/SULFUR CLUSTER' _BMRB_code SF4 _PDB_code SF4 _Molecular_mass 351.640 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? FE3 FE3 FE . 0 . ? FE4 FE4 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? S3 S3 S . 0 . ? S4 S4 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S2 ? ? SING FE1 S3 ? ? SING FE1 S4 ? ? SING FE2 S1 ? ? SING FE2 S3 ? ? SING FE2 S4 ? ? SING FE3 S1 ? ? SING FE3 S2 ? ? SING FE3 S4 ? ? SING FE4 S1 ? ? SING FE4 S2 ? ? SING FE4 S3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Mycobacterium tuberculosis' 83332 Bacteria . Mycobacterium 'Mycobacterium tuberculosis' 'whiB1, Rv3219' 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' . Mycobacterium smegmatis . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 mM WhiB1 protein, 25 mM sodium phosphate, 250 mM sodium chloride, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_HNCA(N)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA(N)NH _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_HBCB(CGCD)HD_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBCB(CGCD)HD _Sample_label $sample_1 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' 300 . mM pH 7.0 0.05 pH pressure 1 . atm temperature 298 . 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 . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 '3D HNCO' HN(CA)CO '3D HNCA' '3D HN(CO)CA' '3D HNCACB' HNCA(N)NH '3D CBCA(CO)NH' CCH-TOCSY '3D HCCH-TOCSY' HBCB(CGCD)HD stop_ loop_ _Sample_label $sample_1 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 -9 1 ALA H H 7.880 0.005 1 2 -9 1 ALA HA H 4.330 0.005 1 3 -9 1 ALA HB H 1.550 0.005 1 4 -9 1 ALA C C 179.362 0.050 1 5 -9 1 ALA CA C 52.661 0.050 1 6 -9 1 ALA CB C 19.087 0.050 1 7 -9 1 ALA N N 123.531 0.050 1 8 -8 2 GLY H H 7.712 0.005 1 9 -8 2 GLY HA2 H 3.890 0.005 2 10 -8 2 GLY HA3 H 3.790 0.005 2 11 -8 2 GLY C C 174.294 0.050 1 12 -8 2 GLY CA C 46.390 0.050 1 13 -8 2 GLY N N 105.109 0.050 1 14 -7 3 GLU H H 8.385 0.005 1 15 -7 3 GLU HA H 4.270 0.005 1 16 -7 3 GLU C C 176.459 0.050 1 17 -7 3 GLU CA C 56.530 0.050 1 18 -7 3 GLU N N 120.085 0.050 1 19 -6 4 ASN H H 8.561 0.005 1 20 -6 4 ASN HA H 4.470 0.005 1 21 -6 4 ASN HB2 H 2.730 0.005 2 22 -6 4 ASN HB3 H 2.730 0.005 2 23 -6 4 ASN C C 175.023 0.050 1 24 -6 4 ASN CA C 53.552 0.050 1 25 -6 4 ASN CB C 38.214 0.050 1 26 -6 4 ASN N N 119.735 0.050 1 27 -5 5 LEU H H 7.900 0.005 1 28 -5 5 LEU HA H 4.090 0.005 1 29 -5 5 LEU HB2 H 1.150 0.005 2 30 -5 5 LEU HB3 H 1.300 0.005 2 31 -5 5 LEU HG H 1.250 0.005 1 32 -5 5 LEU HD1 H 0.610 0.005 2 33 -5 5 LEU HD2 H 0.700 0.005 2 34 -5 5 LEU C C 176.716 0.050 1 35 -5 5 LEU CA C 55.406 0.050 1 36 -5 5 LEU CB C 42.151 0.050 1 37 -5 5 LEU CG C 26.600 0.050 1 38 -5 5 LEU CD1 C 23.300 0.050 2 39 -5 5 LEU CD2 C 24.700 0.050 2 40 -5 5 LEU N N 121.239 0.050 1 41 -4 6 TYR H H 7.994 0.005 1 42 -4 6 TYR HA H 4.420 0.005 1 43 -4 6 TYR HB2 H 2.750 0.005 2 44 -4 6 TYR HB3 H 2.900 0.005 2 45 -4 6 TYR HD1 H 6.950 0.005 1 46 -4 6 TYR HD2 H 6.950 0.005 1 47 -4 6 TYR HE1 H 6.740 0.005 1 48 -4 6 TYR HE2 H 6.740 0.005 1 49 -4 6 TYR C C 175.573 0.050 1 50 -4 6 TYR CA C 57.816 0.050 1 51 -4 6 TYR CB C 38.175 0.050 1 52 -4 6 TYR CD1 C 133.000 0.050 1 53 -4 6 TYR CD2 C 133.000 0.050 1 54 -4 6 TYR CE1 C 118.100 0.050 1 55 -4 6 TYR CE2 C 118.100 0.050 1 56 -4 6 TYR N N 118.927 0.050 1 57 -3 7 PHE H H 7.846 0.005 1 58 -3 7 PHE HA H 4.530 0.005 1 59 -3 7 PHE HB2 H 2.920 0.005 2 60 -3 7 PHE HB3 H 3.100 0.005 2 61 -3 7 PHE HD1 H 7.100 0.005 1 62 -3 7 PHE HD2 H 7.100 0.005 1 63 -3 7 PHE C C 175.588 0.050 1 64 -3 7 PHE CA C 57.633 0.050 1 65 -3 7 PHE CB C 39.406 0.050 1 66 -3 7 PHE CD1 C 131.700 0.050 1 67 -3 7 PHE CD2 C 131.700 0.050 1 68 -3 7 PHE N N 121.185 0.050 1 69 -2 8 GLN H H 8.559 0.005 1 70 -2 8 GLN HA H 4.560 0.005 1 71 -2 8 GLN HB2 H 2.140 0.005 2 72 -2 8 GLN HB3 H 1.930 0.005 2 73 -2 8 GLN HG2 H 2.300 0.005 2 74 -2 8 GLN HG3 H 2.300 0.005 2 75 -2 8 GLN C C 176.193 0.050 1 76 -2 8 GLN CA C 55.901 0.050 1 77 -2 8 GLN CB C 28.849 0.050 1 78 -2 8 GLN CG C 33.700 0.050 1 79 -2 8 GLN N N 121.583 0.050 1 80 -1 9 GLY H H 8.108 0.005 1 81 -1 9 GLY HA2 H 3.840 0.005 2 82 -1 9 GLY HA3 H 4.080 0.005 2 83 -1 9 GLY C C 174.238 0.050 1 84 -1 9 GLY CA C 45.317 0.050 1 85 -1 9 GLY N N 109.719 0.050 1 86 0 10 ALA H H 8.306 0.005 1 87 0 10 ALA HA H 4.210 0.005 1 88 0 10 ALA HB H 1.310 0.005 1 89 0 10 ALA C C 177.771 0.050 1 90 0 10 ALA CA C 52.950 0.050 1 91 0 10 ALA CB C 18.976 0.050 1 92 0 10 ALA N N 123.594 0.050 1 93 1 11 MET HA H 4.310 0.005 1 94 1 11 MET HB2 H 2.310 0.005 2 95 1 11 MET HB3 H 2.310 0.005 2 96 1 11 MET HE H 1.870 0.005 1 97 1 11 MET H H 8.287 0.005 1 98 1 11 MET C C 176.370 0.050 1 99 1 11 MET CA C 54.925 0.050 1 100 1 11 MET CB C 31.983 0.050 1 101 1 11 MET CE C 16.740 0.050 1 102 1 11 MET N N 117.381 0.050 1 103 2 12 ASP H H 8.119 0.005 1 104 2 12 ASP HA H 4.350 0.005 1 105 2 12 ASP HB2 H 2.740 0.005 2 106 2 12 ASP HB3 H 2.590 0.005 2 107 2 12 ASP C C 177.492 0.050 1 108 2 12 ASP CA C 55.590 0.050 1 109 2 12 ASP CB C 41.963 0.050 1 110 2 12 ASP N N 121.987 0.050 1 111 3 13 TRP H H 7.828 0.005 1 112 3 13 TRP HA H 4.360 0.005 1 113 3 13 TRP HB2 H 3.180 0.005 2 114 3 13 TRP HB3 H 3.130 0.005 2 115 3 13 TRP HD1 H 7.450 0.005 1 116 3 13 TRP HE1 H 9.360 0.005 1 117 3 13 TRP HZ2 H 6.820 0.005 1 118 3 13 TRP HH2 H 7.380 0.005 1 119 3 13 TRP C C 177.458 0.050 1 120 3 13 TRP CA C 58.140 0.050 1 121 3 13 TRP CB C 27.843 0.050 1 122 3 13 TRP CD1 C 127.950 0.050 1 123 3 13 TRP CZ2 C 114.500 0.050 1 124 3 13 TRP CH2 C 126.000 0.050 1 125 3 13 TRP N N 121.691 0.050 1 126 3 13 TRP NE1 N 128.780 0.050 1 127 4 14 ARG H H 7.108 0.005 1 128 4 14 ARG HA H 5.010 0.005 1 129 4 14 ARG C C 178.635 0.050 1 130 4 14 ARG CA C 59.489 0.050 1 131 4 14 ARG CB C 28.628 0.050 1 132 4 14 ARG N N 120.492 0.050 1 133 5 15 HIS H H 7.686 0.005 1 134 5 15 HIS HA H 4.250 0.005 1 135 5 15 HIS HB2 H 3.080 0.005 2 136 5 15 HIS HB3 H 3.080 0.005 2 137 5 15 HIS HD2 H 7.000 0.005 1 138 5 15 HIS HE1 H 7.910 0.005 1 139 5 15 HIS C C 176.139 0.050 1 140 5 15 HIS CA C 58.264 0.050 1 141 5 15 HIS CB C 29.864 0.050 1 142 5 15 HIS CD2 C 119.900 0.050 1 143 5 15 HIS CE1 C 137.100 0.050 1 144 5 15 HIS N N 116.333 0.050 1 145 6 16 LYS H H 7.523 0.005 1 146 6 16 LYS HA H 4.300 0.005 1 147 6 16 LYS HB2 H 1.840 0.005 2 148 6 16 LYS HB3 H 1.840 0.005 2 149 6 16 LYS HG2 H 1.270 0.005 2 150 6 16 LYS HG3 H 1.330 0.005 2 151 6 16 LYS HD2 H 1.610 0.005 2 152 6 16 LYS HD3 H 1.610 0.005 2 153 6 16 LYS HE2 H 2.920 0.005 2 154 6 16 LYS HE3 H 2.920 0.005 2 155 6 16 LYS C C 175.708 0.050 1 156 6 16 LYS CA C 55.304 0.050 1 157 6 16 LYS CB C 33.462 0.050 1 158 6 16 LYS CG C 24.710 0.050 1 159 6 16 LYS CD C 28.870 0.050 1 160 6 16 LYS CE C 41.700 0.050 1 161 6 16 LYS N N 116.901 0.050 1 162 7 17 ALA H H 6.923 0.005 1 163 7 17 ALA C C 175.733 0.050 1 164 7 17 ALA CA C 55.977 0.050 1 165 7 17 ALA N N 122.000 0.050 1 166 9 19 CYS C C 174.895 0.050 1 167 10 20 ARG H H 6.679 0.005 1 168 10 20 ARG HA H 4.210 0.005 1 169 10 20 ARG HB2 H 1.840 0.005 2 170 10 20 ARG HB3 H 1.680 0.005 2 171 10 20 ARG C C 176.786 0.050 1 172 10 20 ARG CA C 58.649 0.050 1 173 10 20 ARG CB C 30.107 0.050 1 174 10 20 ARG N N 123.237 0.050 1 175 11 21 ASP H H 7.482 0.005 1 176 11 21 ASP HA H 4.870 0.005 1 177 11 21 ASP HB2 H 2.930 0.005 2 178 11 21 ASP HB3 H 2.580 0.005 2 179 11 21 ASP C C 175.832 0.050 1 180 11 21 ASP CA C 54.524 0.050 1 181 11 21 ASP CB C 40.935 0.050 1 182 11 21 ASP N N 115.919 0.050 1 183 12 22 GLU H H 7.571 0.005 1 184 12 22 GLU HA H 4.470 0.005 1 185 12 22 GLU HB2 H 1.960 0.005 2 186 12 22 GLU HB3 H 1.960 0.005 2 187 12 22 GLU HG2 H 2.330 0.005 2 188 12 22 GLU HG3 H 2.190 0.005 2 189 12 22 GLU C C 174.650 0.050 1 190 12 22 GLU CA C 53.984 0.050 1 191 12 22 GLU CB C 30.725 0.050 1 192 12 22 GLU CG C 36.830 0.050 1 193 12 22 GLU N N 118.943 0.050 1 194 13 23 ASP H H 8.880 0.005 1 195 13 23 ASP HA H 4.470 0.005 1 196 13 23 ASP HB2 H 2.860 0.005 2 197 13 23 ASP HB3 H 2.630 0.005 2 198 13 23 ASP C C 175.488 0.050 1 199 13 23 ASP CA C 51.535 0.050 1 200 13 23 ASP CB C 41.302 0.050 1 201 13 23 ASP N N 122.516 0.050 1 202 14 24 PRO HA H 4.610 0.005 1 203 14 24 PRO HB2 H 2.170 0.005 2 204 14 24 PRO HB3 H 2.170 0.005 2 205 14 24 PRO HG2 H 1.990 0.005 2 206 14 24 PRO HG3 H 1.990 0.005 2 207 14 24 PRO HD2 H 3.880 0.005 2 208 14 24 PRO HD3 H 3.880 0.005 2 209 14 24 PRO C C 178.759 0.050 1 210 14 24 PRO CA C 64.744 0.050 1 211 14 24 PRO CB C 32.641 0.050 1 212 14 24 PRO CG C 27.400 0.050 1 213 14 24 PRO CD C 50.850 0.050 1 214 15 25 GLU H H 8.161 0.005 1 215 15 25 GLU HA H 3.950 0.005 1 216 15 25 GLU HB2 H 1.940 0.005 2 217 15 25 GLU HB3 H 2.060 0.005 2 218 15 25 GLU HG2 H 2.350 0.005 2 219 15 25 GLU HG3 H 2.460 0.005 2 220 15 25 GLU C C 179.420 0.050 1 221 15 25 GLU CA C 58.226 0.050 1 222 15 25 GLU CB C 28.590 0.050 1 223 15 25 GLU CG C 33.750 0.050 1 224 15 25 GLU N N 112.380 0.050 1 225 16 26 LEU H H 7.951 0.005 1 226 16 26 LEU HA H 3.780 0.005 1 227 16 26 LEU HB2 H 1.470 0.005 2 228 16 26 LEU HB3 H 1.570 0.005 2 229 16 26 LEU HD1 H 0.540 0.005 2 230 16 26 LEU HD2 H 0.760 0.005 2 231 16 26 LEU C C 176.852 0.050 1 232 16 26 LEU CA C 57.682 0.050 1 233 16 26 LEU CB C 41.285 0.050 1 234 16 26 LEU CG C 26.400 0.050 1 235 16 26 LEU CD1 C 25.420 0.050 2 236 16 26 LEU CD2 C 22.950 0.050 2 237 16 26 LEU N N 121.424 0.050 1 238 17 27 PHE H H 7.031 0.005 1 239 17 27 PHE HA H 3.410 0.005 1 240 17 27 PHE HB2 H 1.910 0.005 2 241 17 27 PHE HB3 H 2.590 0.005 2 242 17 27 PHE HD1 H 7.210 0.005 1 243 17 27 PHE HD2 H 7.210 0.005 1 244 17 27 PHE HE1 H 6.920 0.005 1 245 17 27 PHE HE2 H 6.920 0.005 1 246 17 27 PHE C C 172.693 0.050 1 247 17 27 PHE CA C 58.475 0.050 1 248 17 27 PHE CB C 37.630 0.050 1 249 17 27 PHE CD1 C 127.700 0.050 1 250 17 27 PHE CD2 C 127.700 0.050 1 251 17 27 PHE CE1 C 130.900 0.050 1 252 17 27 PHE CE2 C 130.900 0.050 1 253 17 27 PHE N N 109.840 0.050 1 254 18 28 PHE H H 7.286 0.005 1 255 18 28 PHE HA H 4.730 0.005 1 256 18 28 PHE HB2 H 3.170 0.005 2 257 18 28 PHE HB3 H 3.170 0.005 2 258 18 28 PHE HD1 H 7.110 0.005 1 259 18 28 PHE HD2 H 7.110 0.005 1 260 18 28 PHE CA C 56.458 0.050 1 261 18 28 PHE CB C 39.573 0.050 1 262 18 28 PHE CD1 C 132.400 0.050 1 263 18 28 PHE CD2 C 132.400 0.050 1 264 18 28 PHE N N 115.925 0.050 1 265 19 29 PRO HA H 4.480 0.005 1 266 19 29 PRO HB2 H 1.960 0.005 2 267 19 29 PRO HB3 H 1.870 0.005 2 268 19 29 PRO C C 176.957 0.050 1 269 19 29 PRO CA C 63.104 0.050 1 270 19 29 PRO CB C 31.484 0.050 1 271 20 30 VAL H H 8.769 0.005 1 272 20 30 VAL HA H 4.240 0.005 1 273 20 30 VAL HB H 2.040 0.005 1 274 20 30 VAL HG1 H 0.953 0.005 2 275 20 30 VAL HG2 H 1.040 0.005 2 276 20 30 VAL C C 175.933 0.050 1 277 20 30 VAL CA C 62.145 0.050 1 278 20 30 VAL CB C 32.571 0.050 1 279 20 30 VAL CG1 C 21.060 0.050 2 280 20 30 VAL CG2 C 20.850 0.050 2 281 20 30 VAL N N 122.907 0.050 1 282 21 31 GLY H H 8.561 0.005 1 283 21 31 GLY HA2 H 4.310 0.005 2 284 21 31 GLY HA3 H 3.810 0.005 2 285 21 31 GLY C C 173.014 0.050 1 286 21 31 GLY CA C 44.456 0.050 1 287 21 31 GLY N N 114.075 0.050 1 288 22 32 ASN H H 8.268 0.005 1 289 22 32 ASN HA H 4.780 0.005 1 290 22 32 ASN HB2 H 2.770 0.005 2 291 22 32 ASN HB3 H 2.860 0.005 2 292 22 32 ASN C C 174.517 0.050 1 293 22 32 ASN CA C 51.985 0.050 1 294 22 32 ASN CB C 38.917 0.050 1 295 22 32 ASN N N 115.459 0.050 1 296 23 33 SER H H 7.923 0.005 1 297 23 33 SER HA H 4.610 0.005 1 298 23 33 SER HB2 H 4.000 0.005 2 299 23 33 SER HB3 H 4.070 0.005 2 300 23 33 SER C C 174.063 0.050 1 301 23 33 SER CA C 57.438 0.050 1 302 23 33 SER CB C 64.984 0.050 1 303 23 33 SER N N 113.446 0.050 1 304 24 34 GLY H H 9.065 0.005 1 305 24 34 GLY HA2 H 4.290 0.005 2 306 24 34 GLY HA3 H 3.820 0.005 2 307 24 34 GLY C C 175.172 0.050 1 308 24 34 GLY CA C 46.957 0.050 1 309 24 34 GLY N N 109.507 0.050 1 310 25 35 PRO HA H 4.370 0.005 1 311 25 35 PRO HB2 H 2.410 0.005 2 312 25 35 PRO HB3 H 1.970 0.005 2 313 25 35 PRO C C 178.590 0.050 1 314 25 35 PRO CA C 65.006 0.050 1 315 25 35 PRO CB C 31.844 0.050 1 316 26 36 ALA H H 7.549 0.005 1 317 26 36 ALA HA H 4.130 0.005 1 318 26 36 ALA HB H 1.310 0.005 1 319 26 36 ALA C C 179.490 0.050 1 320 26 36 ALA CA C 54.938 0.050 1 321 26 36 ALA CB C 18.250 0.050 1 322 26 36 ALA N N 121.377 0.050 1 323 27 37 LEU H H 7.914 0.005 1 324 27 37 LEU HA H 3.990 0.005 1 325 27 37 LEU HB2 H 1.820 0.005 2 326 27 37 LEU HB3 H 1.500 0.005 2 327 27 37 LEU HG H 1.600 0.005 1 328 27 37 LEU HD1 H 0.940 0.005 2 329 27 37 LEU HD2 H 0.850 0.005 2 330 27 37 LEU C C 180.534 0.050 1 331 27 37 LEU CA C 57.793 0.050 1 332 27 37 LEU CB C 40.763 0.050 1 333 27 37 LEU CG C 26.000 0.050 1 334 27 37 LEU CD1 C 25.000 0.050 2 335 27 37 LEU CD2 C 22.600 0.050 2 336 27 37 LEU N N 116.879 0.050 1 337 28 38 ALA H H 7.767 0.005 1 338 28 38 ALA HA H 4.160 0.005 1 339 28 38 ALA HB H 1.450 0.005 1 340 28 38 ALA C C 179.139 0.050 1 341 28 38 ALA CA C 54.502 0.050 1 342 28 38 ALA CB C 17.618 0.050 1 343 28 38 ALA N N 122.985 0.050 1 344 29 39 GLN H H 7.649 0.005 1 345 29 39 GLN C C 178.142 0.050 1 346 29 39 GLN CA C 59.062 0.050 1 347 29 39 GLN N N 120.096 0.050 1 348 30 40 ILE H H 8.356 0.005 1 349 30 40 ILE HA H 3.330 0.005 1 350 30 40 ILE HB H 1.900 0.005 1 351 30 40 ILE HG12 H 0.750 0.005 2 352 30 40 ILE HG13 H 0.750 0.005 2 353 30 40 ILE HG2 H 0.842 0.005 1 354 30 40 ILE HD1 H 0.935 0.005 1 355 30 40 ILE C C 177.296 0.050 1 356 30 40 ILE CA C 66.116 0.050 1 357 30 40 ILE CB C 38.202 0.050 1 358 30 40 ILE CG1 C 27.000 0.050 1 359 30 40 ILE CG2 C 17.792 0.050 1 360 30 40 ILE CD1 C 13.890 0.050 1 361 30 40 ILE N N 119.201 0.050 1 362 31 41 ALA H H 7.498 0.005 1 363 31 41 ALA HA H 3.980 0.005 1 364 31 41 ALA HB H 1.490 0.005 1 365 31 41 ALA C C 180.415 0.050 1 366 31 41 ALA CA C 55.358 0.050 1 367 31 41 ALA CB C 17.489 0.050 1 368 31 41 ALA N N 120.443 0.050 1 369 32 42 ASP H H 7.951 0.005 1 370 32 42 ASP HA H 4.380 0.005 1 371 32 42 ASP HB2 H 2.780 0.005 2 372 32 42 ASP HB3 H 2.510 0.005 2 373 32 42 ASP C C 179.053 0.050 1 374 32 42 ASP CA C 57.343 0.050 1 375 32 42 ASP CB C 39.835 0.050 1 376 32 42 ASP N N 120.023 0.050 1 377 33 43 ALA H H 8.414 0.005 1 378 33 43 ALA HA H 3.480 0.005 1 379 33 43 ALA HB H 0.950 0.005 1 380 33 43 ALA C C 179.430 0.050 1 381 33 43 ALA CA C 55.221 0.050 1 382 33 43 ALA CB C 17.252 0.050 1 383 33 43 ALA N N 125.145 0.050 1 384 34 44 LYS H H 8.373 0.005 1 385 34 44 LYS HA H 3.630 0.005 1 386 34 44 LYS HB2 H 1.880 0.005 2 387 34 44 LYS HB3 H 1.880 0.005 2 388 34 44 LYS HD2 H 1.650 0.005 2 389 34 44 LYS HD3 H 1.650 0.005 2 390 34 44 LYS C C 178.738 0.050 1 391 34 44 LYS CA C 61.209 0.050 1 392 34 44 LYS CB C 32.695 0.050 1 393 34 44 LYS N N 114.982 0.050 1 394 35 45 LEU H H 7.590 0.005 1 395 35 45 LEU HA H 4.090 0.005 1 396 35 45 LEU HB2 H 1.560 0.005 2 397 35 45 LEU HB3 H 1.980 0.005 2 398 35 45 LEU HG H 1.940 0.005 1 399 35 45 LEU HD1 H 0.970 0.005 2 400 35 45 LEU HD2 H 0.910 0.005 2 401 35 45 LEU C C 179.915 0.050 1 402 35 45 LEU CA C 57.885 0.050 1 403 35 45 LEU CB C 41.767 0.050 1 404 35 45 LEU CG C 25.700 0.050 1 405 35 45 LEU CD1 C 25.200 0.050 2 406 35 45 LEU CD2 C 23.100 0.050 2 407 35 45 LEU N N 118.402 0.050 1 408 36 46 VAL H H 7.488 0.005 1 409 36 46 VAL C C 178.079 0.050 1 410 36 46 VAL CA C 66.344 0.050 1 411 36 46 VAL CB C 30.987 0.050 1 412 36 46 VAL N N 121.030 0.050 1 413 37 47 CYS C C 177.507 0.050 1 414 37 47 CYS CA C 58.858 0.050 1 415 38 48 ASN H H 8.398 0.005 1 416 38 48 ASN HA H 4.780 0.005 1 417 38 48 ASN HB2 H 2.970 0.005 2 418 38 48 ASN HB3 H 2.970 0.005 2 419 38 48 ASN C C 176.662 0.050 1 420 38 48 ASN CA C 55.155 0.050 1 421 38 48 ASN CB C 38.800 0.050 1 422 38 48 ASN N N 116.142 0.050 1 423 39 49 ARG H H 7.871 0.005 1 424 39 49 ARG C C 175.930 0.050 1 425 39 49 ARG CA C 54.994 0.050 1 426 39 49 ARG CB C 30.159 0.050 1 427 39 49 ARG N N 116.929 0.050 1 428 40 50 CYS H H 7.966 0.005 1 429 40 50 CYS CA C 57.276 0.050 1 430 40 50 CYS N N 132.635 0.050 1 431 43 53 THR HA H 3.560 0.005 1 432 43 53 THR HB H 4.250 0.005 1 433 43 53 THR HG2 H 1.300 0.005 1 434 43 53 THR C C 177.483 0.050 1 435 43 53 THR CA C 56.644 0.050 1 436 43 53 THR CB C 68.168 0.050 1 437 43 53 THR CG2 C 22.060 0.050 1 438 44 54 THR H H 8.287 0.005 1 439 44 54 THR HA H 3.830 0.005 1 440 44 54 THR HB H 3.960 0.005 1 441 44 54 THR HG2 H 1.130 0.005 1 442 44 54 THR C C 176.753 0.050 1 443 44 54 THR CA C 66.743 0.050 1 444 44 54 THR CB C 68.072 0.050 1 445 44 54 THR CG2 C 21.560 0.050 1 446 44 54 THR N N 118.446 0.050 1 447 45 55 GLU H H 9.239 0.005 1 448 45 55 GLU C C 179.582 0.050 1 449 45 55 GLU CA C 60.925 0.050 1 450 45 55 GLU N N 126.243 0.050 1 451 46 56 CYS H H 7.816 0.005 1 452 46 56 CYS C C 175.093 0.050 1 453 46 56 CYS CA C 66.217 0.050 1 454 46 56 CYS N N 130.218 0.050 1 455 47 57 LEU H H 8.286 0.005 1 456 47 57 LEU HA H 3.890 0.005 1 457 47 57 LEU HB2 H 1.570 0.005 2 458 47 57 LEU HB3 H 1.570 0.005 2 459 47 57 LEU HG H 1.920 0.005 1 460 47 57 LEU HD1 H 0.970 0.005 2 461 47 57 LEU HD2 H 1.000 0.005 2 462 47 57 LEU C C 178.512 0.050 1 463 47 57 LEU CA C 57.958 0.050 1 464 47 57 LEU CB C 41.629 0.050 1 465 47 57 LEU CG C 26.770 0.050 1 466 47 57 LEU CD1 C 22.800 0.050 2 467 47 57 LEU CD2 C 25.900 0.050 2 468 47 57 LEU N N 117.300 0.050 1 469 48 58 SER H H 8.124 0.005 1 470 48 58 SER HA H 3.980 0.005 1 471 48 58 SER HB2 H 3.890 0.005 2 472 48 58 SER HB3 H 3.810 0.005 2 473 48 58 SER C C 176.269 0.050 1 474 48 58 SER CA C 61.831 0.050 1 475 48 58 SER CB C 62.663 0.050 1 476 48 58 SER N N 111.461 0.050 1 477 49 59 TRP H H 8.237 0.005 1 478 49 59 TRP HA H 4.190 0.005 1 479 49 59 TRP HB2 H 3.810 0.005 2 480 49 59 TRP HB3 H 3.520 0.005 2 481 49 59 TRP HD1 H 7.470 0.005 1 482 49 59 TRP HE1 H 10.490 0.005 1 483 49 59 TRP HZ2 H 7.520 0.005 1 484 49 59 TRP HZ3 H 7.680 0.005 1 485 49 59 TRP HH2 H 7.210 0.005 1 486 49 59 TRP C C 179.620 0.050 1 487 49 59 TRP CA C 62.197 0.050 1 488 49 59 TRP CB C 29.061 0.050 1 489 49 59 TRP CD1 C 127.250 0.050 1 490 49 59 TRP CZ2 C 115.250 0.050 1 491 49 59 TRP CZ3 C 120.000 0.050 1 492 49 59 TRP CH2 C 124.760 0.050 1 493 49 59 TRP N N 122.360 0.050 1 494 49 59 TRP NE1 N 130.500 0.050 1 495 50 60 ALA H H 8.525 0.005 1 496 50 60 ALA HA H 3.090 0.005 1 497 50 60 ALA HB H 1.070 0.005 1 498 50 60 ALA C C 180.233 0.050 1 499 50 60 ALA CA C 55.094 0.050 1 500 50 60 ALA CB C 17.198 0.050 1 501 50 60 ALA N N 123.008 0.050 1 502 51 61 LEU H H 8.460 0.005 1 503 51 61 LEU HA H 3.990 0.005 1 504 51 61 LEU HB2 H 1.830 0.005 2 505 51 61 LEU HB3 H 1.380 0.005 2 506 51 61 LEU HG H 1.800 0.005 1 507 51 61 LEU HD1 H 0.800 0.005 2 508 51 61 LEU HD2 H 0.840 0.005 2 509 51 61 LEU C C 180.226 0.050 1 510 51 61 LEU CA C 57.302 0.050 1 511 51 61 LEU CB C 41.840 0.050 1 512 51 61 LEU CG C 26.600 0.050 1 513 51 61 LEU CD1 C 26.000 0.050 2 514 51 61 LEU CD2 C 22.800 0.050 2 515 51 61 LEU N N 117.023 0.050 1 516 52 62 ASN H H 8.566 0.005 1 517 52 62 ASN HA H 4.410 0.005 1 518 52 62 ASN HB2 H 2.800 0.005 2 519 52 62 ASN HB3 H 2.630 0.005 2 520 52 62 ASN C C 177.252 0.050 1 521 52 62 ASN CA C 55.516 0.050 1 522 52 62 ASN CB C 38.653 0.050 1 523 52 62 ASN N N 117.098 0.050 1 524 53 63 THR H H 7.595 0.005 1 525 53 63 THR HA H 3.830 0.005 1 526 53 63 THR HB H 4.190 0.005 1 527 53 63 THR HG2 H 0.140 0.005 1 528 53 63 THR C C 175.090 0.050 1 529 53 63 THR CA C 61.450 0.050 1 530 53 63 THR CB C 69.005 0.050 1 531 53 63 THR CG2 C 19.140 0.050 1 532 53 63 THR N N 107.192 0.050 1 533 54 64 GLY H H 7.076 0.005 1 534 54 64 GLY HA2 H 3.720 0.005 2 535 54 64 GLY HA3 H 3.720 0.005 2 536 54 64 GLY C C 175.374 0.050 1 537 54 64 GLY CA C 47.102 0.050 1 538 54 64 GLY N N 109.967 0.050 1 539 55 65 GLN H H 7.938 0.005 1 540 55 65 GLN HA H 4.280 0.005 1 541 55 65 GLN C C 175.335 0.050 1 542 55 65 GLN CA C 53.093 0.050 1 543 55 65 GLN N N 116.716 0.050 1 544 56 66 ASP H H 8.212 0.005 1 545 56 66 ASP HA H 4.590 0.005 1 546 56 66 ASP HB2 H 2.640 0.005 2 547 56 66 ASP HB3 H 2.620 0.005 2 548 56 66 ASP C C 175.332 0.050 1 549 56 66 ASP CA C 55.221 0.050 1 550 56 66 ASP CB C 41.460 0.050 1 551 56 66 ASP N N 127.180 0.050 1 552 57 67 SER H H 7.937 0.005 1 553 57 67 SER HA H 5.010 0.005 1 554 57 67 SER HB2 H 4.040 0.005 2 555 57 67 SER HB3 H 4.040 0.005 2 556 57 67 SER C C 175.041 0.050 1 557 57 67 SER CA C 56.983 0.050 1 558 57 67 SER CB C 65.824 0.050 1 559 57 67 SER N N 112.521 0.050 1 560 58 68 GLY H H 9.232 0.005 1 561 58 68 GLY HA2 H 3.980 0.005 2 562 58 68 GLY HA3 H 3.690 0.005 2 563 58 68 GLY C C 173.901 0.050 1 564 58 68 GLY CA C 45.310 0.050 1 565 58 68 GLY N N 111.277 0.050 1 566 59 69 VAL H H 8.992 0.005 1 567 59 69 VAL HA H 3.420 0.005 1 568 59 69 VAL HB H 2.270 0.005 1 569 59 69 VAL HG1 H 0.970 0.005 2 570 59 69 VAL HG2 H 1.025 0.005 2 571 59 69 VAL C C 173.584 0.050 1 572 59 69 VAL CA C 63.069 0.050 1 573 59 69 VAL CB C 32.267 0.050 1 574 59 69 VAL CG1 C 19.290 0.050 2 575 59 69 VAL CG2 C 20.630 0.050 2 576 59 69 VAL N N 123.161 0.050 1 577 60 70 TRP H H 7.986 0.005 1 578 60 70 TRP HA H 4.360 0.005 1 579 60 70 TRP HD1 H 6.970 0.005 1 580 60 70 TRP HE1 H 10.390 0.005 1 581 60 70 TRP HZ2 H 7.910 0.005 1 582 60 70 TRP HZ3 H 7.200 0.005 1 583 60 70 TRP HH2 H 7.460 0.005 1 584 60 70 TRP C C 177.551 0.050 1 585 60 70 TRP CA C 61.062 0.050 1 586 60 70 TRP CB C 33.168 0.050 1 587 60 70 TRP CD1 C 127.700 0.050 1 588 60 70 TRP CZ2 C 114.300 0.050 1 589 60 70 TRP CZ3 C 124.690 0.050 1 590 60 70 TRP CH2 C 124.300 0.050 1 591 60 70 TRP N N 123.965 0.050 1 592 60 70 TRP NE1 N 130.200 0.050 1 593 62 72 GLY C C 173.178 0.050 1 594 62 72 GLY CA C 48.227 0.050 1 595 63 73 MET H H 8.178 0.005 1 596 63 73 MET HA H 5.150 0.005 1 597 63 73 MET HB2 H 2.060 0.005 2 598 63 73 MET HB3 H 2.060 0.005 2 599 63 73 MET HG2 H 2.560 0.005 2 600 63 73 MET HG3 H 2.660 0.005 2 601 63 73 MET C C 176.017 0.050 1 602 63 73 MET CA C 54.711 0.050 1 603 63 73 MET CB C 37.545 0.050 1 604 63 73 MET CG C 33.570 0.050 1 605 63 73 MET N N 117.504 0.050 1 606 64 74 SER H H 9.725 0.005 1 607 64 74 SER HA H 4.440 0.005 1 608 64 74 SER C C 174.853 0.050 1 609 64 74 SER CA C 57.180 0.050 1 610 64 74 SER CB C 65.446 0.050 1 611 64 74 SER N N 120.117 0.050 1 612 65 75 GLU H H 9.490 0.005 1 613 65 75 GLU HA H 4.010 0.005 1 614 65 75 GLU C C 179.486 0.050 1 615 65 75 GLU CA C 59.782 0.050 1 616 65 75 GLU CB C 28.524 0.050 1 617 65 75 GLU N N 121.752 0.050 1 618 66 76 ASP H H 8.482 0.005 1 619 66 76 ASP HA H 4.430 0.005 1 620 66 76 ASP HB2 H 2.540 0.005 2 621 66 76 ASP HB3 H 2.640 0.005 2 622 66 76 ASP C C 179.230 0.050 1 623 66 76 ASP CA C 57.562 0.050 1 624 66 76 ASP N N 120.126 0.050 1 625 67 77 GLU H H 7.768 0.005 1 626 67 77 GLU HA H 4.050 0.005 1 627 67 77 GLU C C 180.284 0.050 1 628 67 77 GLU CA C 59.026 0.050 1 629 67 77 GLU N N 121.395 0.050 1 630 68 78 ARG H H 8.304 0.005 1 631 68 78 ARG HA H 4.090 0.005 1 632 68 78 ARG C C 178.123 0.050 1 633 68 78 ARG CA C 60.620 0.050 1 634 68 78 ARG CB C 29.274 0.050 1 635 68 78 ARG N N 118.113 0.050 1 636 69 79 ARG H H 7.840 0.005 1 637 69 79 ARG HA H 3.980 0.005 1 638 69 79 ARG HB2 H 2.010 0.005 2 639 69 79 ARG HB3 H 1.890 0.005 2 640 69 79 ARG C C 178.925 0.050 1 641 69 79 ARG CA C 60.049 0.050 1 642 69 79 ARG CB C 29.977 0.050 1 643 69 79 ARG N N 119.609 0.050 1 644 70 80 ALA H H 7.662 0.005 1 645 70 80 ALA HA H 4.130 0.005 1 646 70 80 ALA HB H 1.490 0.005 1 647 70 80 ALA C C 179.769 0.050 1 648 70 80 ALA CA C 54.551 0.050 1 649 70 80 ALA CB C 17.881 0.050 1 650 70 80 ALA N N 120.480 0.050 1 651 71 81 LEU H H 7.668 0.005 1 652 71 81 LEU HA H 4.080 0.005 1 653 71 81 LEU HB2 H 1.740 0.005 2 654 71 81 LEU HB3 H 1.840 0.005 2 655 71 81 LEU HG H 1.690 0.005 1 656 71 81 LEU HD1 H 0.950 0.005 2 657 71 81 LEU HD2 H 0.910 0.005 2 658 71 81 LEU C C 178.516 0.050 1 659 71 81 LEU CA C 57.580 0.050 1 660 71 81 LEU CB C 42.158 0.050 1 661 71 81 LEU CG C 26.700 0.050 1 662 71 81 LEU CD1 C 24.700 0.050 2 663 71 81 LEU CD2 C 25.100 0.050 2 664 71 81 LEU N N 120.534 0.050 1 665 72 82 LYS H H 8.075 0.005 1 666 72 82 LYS HA H 4.030 0.005 1 667 72 82 LYS HB2 H 1.880 0.005 2 668 72 82 LYS HB3 H 1.880 0.005 2 669 72 82 LYS C C 178.839 0.050 1 670 72 82 LYS CA C 59.034 0.050 1 671 72 82 LYS CB C 32.200 0.050 1 672 72 82 LYS N N 119.127 0.050 1 673 73 83 ARG H H 7.847 0.005 1 674 73 83 ARG HA H 4.160 0.005 1 675 73 83 ARG HB2 H 1.900 0.005 2 676 73 83 ARG HB3 H 1.800 0.005 2 677 73 83 ARG HG2 H 1.620 0.005 2 678 73 83 ARG HG3 H 1.710 0.005 2 679 73 83 ARG HD2 H 3.200 0.005 2 680 73 83 ARG HD3 H 3.200 0.005 2 681 73 83 ARG C C 178.002 0.050 1 682 73 83 ARG CA C 58.100 0.050 1 683 73 83 ARG CB C 30.209 0.050 1 684 73 83 ARG CG C 26.700 0.050 1 685 73 83 ARG CD C 43.300 0.050 1 686 73 83 ARG N N 119.025 0.050 1 687 74 84 ARG H H 8.058 0.005 1 688 74 84 ARG HA H 4.140 0.005 1 689 74 84 ARG HB2 H 1.920 0.005 2 690 74 84 ARG HB3 H 1.920 0.005 2 691 74 84 ARG C C 177.873 0.050 1 692 74 84 ARG CA C 58.105 0.050 1 693 74 84 ARG CB C 30.113 0.050 1 694 74 84 ARG N N 120.470 0.050 1 695 75 85 ASN H H 8.389 0.005 1 696 75 85 ASN HA H 4.600 0.005 1 697 75 85 ASN HB2 H 2.680 0.005 2 698 75 85 ASN HB3 H 2.830 0.005 2 699 75 85 ASN C C 175.999 0.050 1 700 75 85 ASN CA C 53.856 0.050 1 701 75 85 ASN CB C 38.309 0.050 1 702 75 85 ASN N N 118.754 0.050 1 703 76 86 ALA H H 7.963 0.005 1 704 76 86 ALA HA H 4.260 0.005 1 705 76 86 ALA HB H 1.460 0.005 1 706 76 86 ALA C C 178.460 0.050 1 707 76 86 ALA CA C 53.334 0.050 1 708 76 86 ALA CB C 18.710 0.050 1 709 76 86 ALA N N 123.200 0.050 1 710 77 87 ARG H H 8.075 0.005 1 711 77 87 ARG HA H 4.320 0.005 1 712 77 87 ARG HB2 H 1.940 0.005 2 713 77 87 ARG HB3 H 1.880 0.005 2 714 77 87 ARG C C 177.144 0.050 1 715 77 87 ARG CA C 56.761 0.050 1 716 77 87 ARG CB C 30.367 0.050 1 717 77 87 ARG N N 119.026 0.050 1 718 78 88 THR H H 8.062 0.005 1 719 78 88 THR HA H 4.250 0.005 1 720 78 88 THR HB H 4.250 0.005 1 721 78 88 THR HG2 H 1.190 0.005 1 722 78 88 THR C C 174.815 0.050 1 723 78 88 THR CA C 62.486 0.050 1 724 78 88 THR CB C 69.579 0.050 1 725 78 88 THR CG2 C 21.550 0.050 1 726 78 88 THR N N 114.814 0.050 1 727 79 89 LYS H H 8.224 0.005 1 728 79 89 LYS HA H 4.280 0.005 1 729 79 89 LYS HB2 H 1.840 0.005 2 730 79 89 LYS HB3 H 1.780 0.005 2 731 79 89 LYS C C 176.461 0.050 1 732 79 89 LYS CA C 56.526 0.050 1 733 79 89 LYS CB C 32.697 0.050 1 734 79 89 LYS N N 123.629 0.050 1 735 80 90 ALA H H 8.232 0.005 1 736 80 90 ALA HA H 4.280 0.005 1 737 80 90 ALA HB H 1.410 0.005 1 738 80 90 ALA C C 177.800 0.050 1 739 80 90 ALA CA C 52.548 0.050 1 740 80 90 ALA CB C 18.990 0.050 1 741 80 90 ALA N N 124.872 0.050 1 742 81 91 ARG H H 8.327 0.005 1 743 81 91 ARG HA H 4.390 0.005 1 744 81 91 ARG HB2 H 1.780 0.005 2 745 81 91 ARG HB3 H 1.880 0.005 2 746 81 91 ARG HG2 H 1.620 0.005 2 747 81 91 ARG HG3 H 1.670 0.005 2 748 81 91 ARG HD2 H 2.840 0.005 2 749 81 91 ARG HD3 H 3.190 0.005 2 750 81 91 ARG C C 176.563 0.050 1 751 81 91 ARG CA C 56.151 0.050 1 752 81 91 ARG CB C 30.577 0.050 1 753 81 91 ARG CG C 27.110 0.050 1 754 81 91 ARG CD C 43.220 0.050 1 755 81 91 ARG N N 120.331 0.050 1 756 82 92 THR H H 8.209 0.005 1 757 82 92 THR HA H 4.390 0.005 1 758 82 92 THR HB H 4.250 0.005 1 759 82 92 THR HG2 H 1.220 0.005 1 760 82 92 THR C C 175.058 0.050 1 761 82 92 THR CA C 61.809 0.050 1 762 82 92 THR CB C 69.784 0.050 1 763 82 92 THR CG2 C 21.440 0.050 1 764 82 92 THR N N 114.600 0.050 1 765 83 93 GLY H H 8.442 0.005 1 766 83 93 GLY HA2 H 3.950 0.005 2 767 83 93 GLY HA3 H 4.070 0.005 2 768 83 93 GLY C C 173.255 0.050 1 769 83 93 GLY CA C 45.352 0.050 1 770 83 93 GLY N N 111.727 0.050 1 771 84 94 VAL H H 7.630 0.005 1 772 84 94 VAL HA H 4.080 0.005 1 773 84 94 VAL HB H 2.110 0.005 1 774 84 94 VAL HG1 H 0.850 0.005 2 775 84 94 VAL HG2 H 0.890 0.005 2 776 84 94 VAL C C 181.186 0.050 1 777 84 94 VAL CA C 63.526 0.050 1 778 84 94 VAL CB C 32.810 0.050 1 779 84 94 VAL CG1 C 19.910 0.050 2 780 84 94 VAL CG2 C 21.520 0.050 2 781 84 94 VAL N N 122.733 0.050 1 stop_ save_