data_7132 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical Shift Assignments for the CheA P1 domain from Thermotoga maritima ; _BMRB_accession_number 7132 _BMRB_flat_file_name bmr7132.str _Entry_type original _Submission_date 2006-05-25 _Accession_date 2006-05-25 _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 Hamel Damon J. . 2 Zhou Hongjun . . 3 Starich Mary R. . 4 Byrd Andrew R. . 5 Dahlquist Frederick W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 204 "13C chemical shifts" 276 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-30 original author . stop_ _Original_release_date 2006-10-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical-shift-perturbation mapping of the phosphotransfer and catalytic domain interaction in the histidine autokinase CheA from Thermotoga maritima.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16878985 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hamel Damon J. . 2 Zhou Hongjun . . 3 Starich Mary R. . 4 Byrd Andrew R. . 5 Dahlquist Frederick W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9509 _Page_last 9517 _Year 2006 _Details . loop_ _Keyword CheA NMR P1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CheA P1 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CheA P1' $CheA_phosphotransfer_domain stop_ _System_molecular_weight 14690 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'CheA P1' stop_ _Database_query_date . _Details 'CheA P1 domain(residues 1-131) from Thermotoga maritima' save_ ######################## # Monomeric polymers # ######################## save_CheA_phosphotransfer_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P1 _Molecular_mass 14690 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MMEEYLGVFVDETKEYLQNL NDTLLELEKNPEDMELINEA FRALHTLKGMAGTMGFSSMA KLCHTLENILDKARNSEIKI TSDLLDKIFAGVDMITRMVD KIVSEGSDDIGENIDVFSDT IKSFASSGKEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 MET 3 3 GLU 4 4 GLU 5 5 TYR 6 6 LEU 7 7 GLY 8 8 VAL 9 9 PHE 10 10 VAL 11 11 ASP 12 12 GLU 13 13 THR 14 14 LYS 15 15 GLU 16 16 TYR 17 17 LEU 18 18 GLN 19 19 ASN 20 20 LEU 21 21 ASN 22 22 ASP 23 23 THR 24 24 LEU 25 25 LEU 26 26 GLU 27 27 LEU 28 28 GLU 29 29 LYS 30 30 ASN 31 31 PRO 32 32 GLU 33 33 ASP 34 34 MET 35 35 GLU 36 36 LEU 37 37 ILE 38 38 ASN 39 39 GLU 40 40 ALA 41 41 PHE 42 42 ARG 43 43 ALA 44 44 LEU 45 45 HIS 46 46 THR 47 47 LEU 48 48 LYS 49 49 GLY 50 50 MET 51 51 ALA 52 52 GLY 53 53 THR 54 54 MET 55 55 GLY 56 56 PHE 57 57 SER 58 58 SER 59 59 MET 60 60 ALA 61 61 LYS 62 62 LEU 63 63 CYS 64 64 HIS 65 65 THR 66 66 LEU 67 67 GLU 68 68 ASN 69 69 ILE 70 70 LEU 71 71 ASP 72 72 LYS 73 73 ALA 74 74 ARG 75 75 ASN 76 76 SER 77 77 GLU 78 78 ILE 79 79 LYS 80 80 ILE 81 81 THR 82 82 SER 83 83 ASP 84 84 LEU 85 85 LEU 86 86 ASP 87 87 LYS 88 88 ILE 89 89 PHE 90 90 ALA 91 91 GLY 92 92 VAL 93 93 ASP 94 94 MET 95 95 ILE 96 96 THR 97 97 ARG 98 98 MET 99 99 VAL 100 100 ASP 101 101 LYS 102 102 ILE 103 103 VAL 104 104 SER 105 105 GLU 106 106 GLY 107 107 SER 108 108 ASP 109 109 ASP 110 110 ILE 111 111 GLY 112 112 GLU 113 113 ASN 114 114 ILE 115 115 ASP 116 116 VAL 117 117 PHE 118 118 SER 119 119 ASP 120 120 THR 121 121 ILE 122 122 LYS 123 123 SER 124 124 PHE 125 125 ALA 126 126 SER 127 127 SER 128 128 GLY 129 129 LYS 130 130 GLU 131 131 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17651 CheA 100.00 133 100.00 100.00 1.29e-87 PDB 1TQG "Chea Phosphotransferase Domain From Thermotoga Maritima" 77.10 105 100.00 100.00 3.45e-65 PDB 2LD6 "Solution Structure Of Histidine Phosphotransfer Domain Of Chea" 100.00 139 100.00 100.00 1.17e-87 GB AAA96387 "CheA [Thermotoga maritima]" 100.00 671 100.00 100.00 1.06e-82 GB AAD35784 "chemotaxis sensor histidine kinase CheA [Thermotoga maritima MSB8]" 100.00 671 100.00 100.00 1.11e-82 GB ABQ46257 "CheA signal transduction histidine kinase [Thermotoga petrophila RKU-1]" 98.47 671 97.67 97.67 4.88e-79 GB ACB08586 "CheA signal transduction histidine kinase [Thermotoga sp. RQ2]" 100.00 671 100.00 100.00 1.03e-82 GB ADA66595 "CheA signal transduction histidine kinase [Thermotoga naphthophila RKU-10]" 100.00 671 100.00 100.00 1.03e-82 REF NP_228511 "chemotaxis sensor histidine kinase CheA [Thermotoga maritima MSB8]" 100.00 671 100.00 100.00 1.11e-82 REF WP_004081040 "chemotaxis protein CheA [Thermotoga maritima]" 100.00 671 100.00 100.00 1.11e-82 REF WP_008192691 "chemotaxis protein CheA [Thermotoga sp. EMP]" 100.00 671 99.24 100.00 3.26e-82 REF WP_011942905 "chemotaxis protein CheA [Thermotoga petrophila]" 98.47 671 97.67 97.67 4.88e-79 REF WP_012310403 "chemotaxis protein CheA [Thermotoga sp. RQ2]" 100.00 671 100.00 100.00 1.03e-82 SP Q56310 "RecName: Full=Chemotaxis protein CheA [Thermotoga maritima MSB8]" 100.00 671 100.00 100.00 1.11e-82 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CheA_phosphotransfer_domain 'Thermotoga maritima' 243274 Eubacteria . Thermotoga maritima stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CheA_phosphotransfer_domain 'recombinant technology' 'E. coli' . . . . 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 $CheA_phosphotransfer_domain 1.5 mM '[U-98% 13C; U-98% 15N]' Na2HPO4 50 mM . NaCl 50 mM . 'sodium azide' 0.04 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _Sample_label $sample_1 save_ save_ccc-tocsy_4 _Saveframe_category NMR_applied_experiment _Experiment_name ccc-tocsy _Sample_label $sample_1 save_ save_hcch-tocsy_5 _Saveframe_category NMR_applied_experiment _Experiment_name hcch-tocsy _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '50mM Na2HPO4, 50mM NaCl, 0.04% sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 5 mM pH 7.40 0.10 pH temperature 323 3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC HNCACB CBCA(CO)NNH ccc-tocsy hcch-tocsy stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'CheA P1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 MET H H 8.249 0.02 1 2 2 2 MET N N 119.80 0.1 1 3 3 3 GLU H H 8.802 0.02 1 4 3 3 GLU N N 122.83 0.1 1 5 4 4 GLU H H 8.868 0.02 1 6 4 4 GLU N N 120.68 0.1 1 7 5 5 TYR H H 7.910 0.02 1 8 5 5 TYR CA C 58.64 0.1 1 9 5 5 TYR N N 117.92 0.1 1 10 6 6 LEU H H 7.714 0.02 1 11 6 6 LEU HD1 H 1.024 0.02 1 12 6 6 LEU CA C 57.49 0.1 1 13 6 6 LEU CB C 42.51 0.1 1 14 6 6 LEU CD1 C 24.79 0.1 1 15 6 6 LEU N N 121.87 0.1 1 16 7 7 GLY H H 8.125 0.02 1 17 7 7 GLY CA C 47.65 0.1 1 18 7 7 GLY N N 106.32 0.1 1 19 8 8 VAL H H 7.617 0.02 1 20 8 8 VAL HG1 H 1.009 0.02 1 21 8 8 VAL HG2 H 1.086 0.02 1 22 8 8 VAL CG1 C 21.41 0.1 1 23 8 8 VAL CG2 C 22.14 0.1 1 24 8 8 VAL N N 120.78 0.1 1 25 9 9 PHE H H 7.799 0.02 1 26 9 9 PHE HB2 H 3.397 0.04 1 27 9 9 PHE HB3 H 3.397 0.04 1 28 9 9 PHE CB C 39.19 0.1 1 29 9 9 PHE N N 120.51 0.1 1 30 10 10 VAL H H 8.664 0.02 1 31 10 10 VAL HG1 H 0.859 0.02 1 32 10 10 VAL HG2 H 1.109 0.02 1 33 10 10 VAL CA C 67.39 0.1 1 34 10 10 VAL CB C 31.60 0.1 1 35 10 10 VAL CG1 C 21.46 0.1 1 36 10 10 VAL CG2 C 23.55 0.1 1 37 10 10 VAL N N 121.67 0.1 1 38 11 11 ASP H H 7.935 0.02 1 39 11 11 ASP CA C 57.87 0.1 1 40 11 11 ASP CB C 40.51 0.1 1 41 11 11 ASP N N 120.29 0.1 1 42 12 12 GLU H H 8.441 0.02 1 43 12 12 GLU CA C 59.59 0.1 1 44 12 12 GLU CB C 30.06 0.1 1 45 12 12 GLU N N 119.23 0.115 1 46 13 13 THR H H 8.271 0.02 1 47 13 13 THR HG2 H 0.775 0.02 1 48 13 13 THR CA C 67.57 0.1 1 49 13 13 THR CG2 C 22.44 0.1 1 50 13 13 THR N N 115.82 0.1 1 51 14 14 LYS H H 8.242 0.02 1 52 14 14 LYS CA C 60.79 0.1 1 53 14 14 LYS CB C 32.19 0.1 1 54 14 14 LYS N N 119.82 0.1 1 55 15 15 GLU H H 7.474 0.02 1 56 15 15 GLU CA C 59.58 0.1 1 57 15 15 GLU CB C 29.39 0.1 1 58 15 15 GLU N N 120.49 0.1 1 59 16 16 TYR H H 8.040 0.02 1 60 16 16 TYR CA C 62.35 0.1 1 61 16 16 TYR CB C 38.52 0.1 1 62 16 16 TYR N N 118.53 0.1 1 63 17 17 LEU H H 8.840 0.02 1 64 17 17 LEU HD1 H 0.792 0.02 1 65 17 17 LEU HD2 H 0.802 0.02 1 66 17 17 LEU CA C 58.15 0.1 1 67 17 17 LEU CB C 41.93 0.1 1 68 17 17 LEU CD1 C 23.14 0.1 1 69 17 17 LEU CD2 C 25.55 0.1 1 70 17 17 LEU N N 119.89 0.1 1 71 18 18 GLN H H 7.973 0.02 1 72 18 18 GLN CA C 59.07 0.1 1 73 18 18 GLN CB C 28.33 0.1 1 74 18 18 GLN N N 120.66 0.1 1 75 19 19 ASN H H 7.898 0.02 1 76 19 19 ASN CA C 56.32 0.1 1 77 19 19 ASN CB C 38.73 0.1 1 78 19 19 ASN N N 117.80 0.1 1 79 20 20 LEU H H 8.745 0.02 1 80 20 20 LEU HD1 H 0.821 0.02 1 81 20 20 LEU HD2 H 0.912 0.02 1 82 20 20 LEU CA C 58.12 0.1 1 83 20 20 LEU CB C 42.22 0.1 1 84 20 20 LEU CD1 C 26.97 0.1 1 85 20 20 LEU CD2 C 23.40 0.1 1 86 20 20 LEU N N 122.49 0.1 1 87 21 21 ASN H H 8.377 0.02 1 88 21 21 ASN CA C 57.90 0.1 1 89 21 21 ASN CB C 39.51 0.1 1 90 21 21 ASN N N 118.35 0.1 1 91 22 22 ASP H H 7.997 0.02 1 92 22 22 ASP N N 118.29 0.1 1 93 23 23 THR H H 8.370 0.02 1 94 23 23 THR HG2 H 1.260 0.02 1 95 23 23 THR CA C 67.13 0.1 1 96 23 23 THR CB C 68.50 0.1 1 97 23 23 THR CG2 C 23.61 0.1 1 98 23 23 THR N N 118.23 0.1 1 99 24 24 LEU H H 8.694 0.02 1 100 24 24 LEU HD1 H 0.411 0.02 1 101 24 24 LEU HD2 H 0.482 0.02 1 102 24 24 LEU CD1 C 26.48 0.1 1 103 24 24 LEU CD2 C 22.11 0.1 1 104 24 24 LEU N N 121.49 0.1 1 105 25 25 LEU H H 8.080 0.02 1 106 25 25 LEU HD1 H 0.903 0.02 1 107 25 25 LEU HD2 H 0.965 0.02 1 108 25 25 LEU CB C 41.95 0.1 1 109 25 25 LEU CD1 C 23.33 0.1 1 110 25 25 LEU CD2 C 25.82 0.1 1 111 25 25 LEU N N 118.55 0.1 1 112 26 26 GLU H H 7.518 0.02 1 113 26 26 GLU CA C 58.70 0.1 1 114 26 26 GLU CB C 29.95 0.1 1 115 26 26 GLU N N 118.73 0.1 1 116 27 27 LEU H H 8.690 0.02 1 117 27 27 LEU HD1 H 0.768 0.02 1 118 27 27 LEU HD2 H 0.892 0.02 1 119 27 27 LEU CA C 57.02 0.1 1 120 27 27 LEU CB C 42.64 0.1 1 121 27 27 LEU CD1 C 24.88 0.1 1 122 27 27 LEU CD2 C 25.28 0.1 1 123 27 27 LEU N N 125.04 0.1 1 124 28 28 GLU H H 7.861 0.02 1 125 28 28 GLU CA C 59.11 0.1 1 126 28 28 GLU CB C 29.76 0.1 1 127 28 28 GLU N N 116.20 0.183 1 128 29 29 LYS H H 6.933 0.02 1 129 29 29 LYS CA C 57.33 0.1 1 130 29 29 LYS CB C 33.49 0.1 1 131 29 29 LYS N N 114.19 0.1 1 132 30 30 ASN H H 7.491 0.02 1 133 30 30 ASN CA C 51.38 0.1 1 134 30 30 ASN CB C 39.35 0.1 1 135 30 30 ASN N N 115.03 0.1 1 136 31 31 PRO CA C 64.86 0.1 1 137 31 31 PRO CB C 32.17 0.1 1 138 32 32 GLU H H 7.515 0.02 1 139 32 32 GLU CA C 55.14 0.1 1 140 32 32 GLU CB C 30.18 0.1 1 141 32 32 GLU N N 114.15 0.1 1 142 33 33 ASP H H 7.316 0.02 1 143 33 33 ASP CA C 54.68 0.1 1 144 33 33 ASP CB C 41.50 0.1 1 145 33 33 ASP N N 120.21 0.1 1 146 34 34 MET H H 8.422 0.02 1 147 34 34 MET HE H 2.139 0.02 1 148 34 34 MET CA C 56.90 0.1 1 149 34 34 MET CE C 17.55 0.1 1 150 34 34 MET N N 126.53 0.1 1 151 35 35 GLU H H 8.413 0.02 1 152 35 35 GLU N N 120.88 0.1 1 153 36 36 LEU H H 7.706 0.02 1 154 36 36 LEU HG H 1.737 0.02 1 155 36 36 LEU HD1 H 0.958 0.02 1 156 36 36 LEU HD2 H 0.993 0.02 1 157 36 36 LEU CA C 57.54 0.1 1 158 36 36 LEU CB C 42.62 0.1 1 159 36 36 LEU CG C 27.07 0.1 1 160 36 36 LEU CD1 C 22.67 0.1 1 161 36 36 LEU CD2 C 26.53 0.1 1 162 36 36 LEU N N 120.43 0.1 1 163 37 37 ILE H H 7.926 0.02 1 164 37 37 ILE HG2 H 0.864 0.02 1 165 37 37 ILE HD1 H 0.827 0.02 1 166 37 37 ILE CA C 66.52 0.1 1 167 37 37 ILE CB C 38.06 0.1 1 168 37 37 ILE CG2 C 19.16 0.1 1 169 37 37 ILE CD1 C 13.26 0.1 1 170 37 37 ILE N N 119.20 0.1 1 171 38 38 ASN H H 8.232 0.02 1 172 38 38 ASN CA C 57.33 0.1 1 173 38 38 ASN CB C 39.25 0.1 1 174 38 38 ASN N N 117.23 0.1 1 175 39 39 GLU H H 8.147 0.02 1 176 39 39 GLU N N 121.14 0.1 1 177 40 40 ALA H H 8.365 0.02 1 178 40 40 ALA HB H 1.339 0.02 1 179 40 40 ALA CA C 55.08 0.1 1 180 40 40 ALA CB C 17.76 0.1 1 181 40 40 ALA N N 123.12 0.1 1 182 41 41 PHE H H 8.584 0.02 1 183 41 41 PHE CA C 62.48 0.1 1 184 41 41 PHE CB C 39.30 0.1 1 185 41 41 PHE N N 117.75 0.1 1 186 42 42 ARG H H 8.574 0.02 1 187 42 42 ARG CA C 60.02 0.1 1 188 42 42 ARG CB C 30.53 0.1 1 189 42 42 ARG N N 119.14 0.1 1 190 43 43 ALA H H 7.904 0.02 1 191 43 43 ALA HB H 1.625 0.02 1 192 43 43 ALA CA C 55.73 0.1 1 193 43 43 ALA CB C 18.95 0.1 1 194 43 43 ALA N N 122.35 0.1 1 195 44 44 LEU H H 7.779 0.02 1 196 44 44 LEU HD1 H 0.748 0.02 1 197 44 44 LEU HD2 H 0.886 0.02 1 198 44 44 LEU CA C 58.37 0.1 1 199 44 44 LEU CB C 42.09 0.1 1 200 44 44 LEU CD1 C 26.21 0.1 1 201 44 44 LEU CD2 C 24.21 0.1 1 202 44 44 LEU N N 118.21 0.1 1 203 45 45 HIS H H 8.782 0.02 1 204 45 45 HIS CA C 59.29 0.1 1 205 45 45 HIS CB C 28.86 0.1 1 206 45 45 HIS N N 119.46 0.255 1 207 46 46 THR H H 8.004 0.02 1 208 46 46 THR HG2 H 0.815 0.02 1 209 46 46 THR CG2 C 21.13 0.1 1 210 46 46 THR N N 117.77 0.211 1 211 47 47 LEU H H 8.156 0.02 1 212 47 47 LEU HD1 H 0.752 0.02 1 213 47 47 LEU HD2 H 0.887 0.02 1 214 47 47 LEU CA C 58.47 0.1 1 215 47 47 LEU CB C 43.41 0.1 1 216 47 47 LEU CD1 C 25.79 0.1 1 217 47 47 LEU CD2 C 24.87 0.1 1 218 47 47 LEU N N 123.20 0.1 1 219 48 48 LYS H H 8.351 0.02 1 220 48 48 LYS CA C 60.61 0.1 1 221 48 48 LYS CB C 32.27 0.1 1 222 48 48 LYS N N 118.92 0.1 1 223 49 49 GLY H H 7.439 0.02 1 224 49 49 GLY CA C 47.11 0.1 1 225 49 49 GLY N N 106.15 0.141 1 226 50 50 MET H H 8.104 0.02 1 227 50 50 MET HE H 1.965 0.02 1 228 50 50 MET CA C 59.33 0.1 1 229 50 50 MET CE C 16.80 0.1 1 230 50 50 MET N N 122.48 0.1 1 231 51 51 ALA H H 8.723 0.02 1 232 51 51 ALA HB H 1.731 0.02 1 233 51 51 ALA CA C 55.82 0.1 1 234 51 51 ALA CB C 17.79 0.1 1 235 51 51 ALA N N 120.64 0.1 1 236 52 52 GLY H H 8.378 0.02 1 237 52 52 GLY CA C 46.97 0.1 1 238 52 52 GLY N N 104.25 0.1 1 239 53 53 THR H H 8.008 0.02 1 240 53 53 THR HG2 H 1.206 0.02 1 241 53 53 THR CG2 C 21.84 0.1 1 242 53 53 THR N N 118.45 0.1 1 243 54 54 MET H H 7.185 0.02 1 244 54 54 MET HE H 1.890 0.02 1 245 54 54 MET CA C 54.38 0.1 1 246 54 54 MET CE C 17.18 0.1 1 247 54 54 MET N N 116.84 0.1 1 248 55 55 GLY H H 7.308 0.02 1 249 55 55 GLY CA C 45.49 0.1 1 250 55 55 GLY N N 104.87 0.1 1 251 56 56 PHE H H 7.795 0.02 1 252 56 56 PHE CA C 56.27 0.1 1 253 56 56 PHE CB C 37.38 0.1 1 254 56 56 PHE N N 121.75 0.1 1 255 57 57 SER H H 8.046 0.02 1 256 57 57 SER CA C 61.52 0.1 1 257 57 57 SER CB C 63.50 0.1 1 258 57 57 SER N N 117.75 0.1 1 259 58 58 SER H H 9.387 0.02 1 260 58 58 SER CA C 62.93 0.1 1 261 58 58 SER CB C 62.04 0.1 1 262 58 58 SER N N 123.54 0.1 1 263 59 59 MET H H 9.164 0.02 1 264 59 59 MET HE H 1.940 0.02 1 265 59 59 MET CA C 60.25 0.1 1 266 59 59 MET CB C 32.55 0.1 1 267 59 59 MET CE C 18.63 0.1 1 268 59 59 MET N N 124.41 0.1 1 269 60 60 ALA H H 8.726 0.02 1 270 60 60 ALA HB H 1.436 0.02 1 271 60 60 ALA CA C 56.55 0.1 1 272 60 60 ALA CB C 17.94 0.1 1 273 60 60 ALA N N 121.31 0.1 1 274 61 61 LYS H H 7.900 0.02 1 275 61 61 LYS CA C 59.81 0.1 1 276 61 61 LYS CB C 32.64 0.1 1 277 61 61 LYS N N 118.79 0.1 1 278 62 62 LEU H H 8.268 0.02 1 279 62 62 LEU HD1 H 0.940 0.02 1 280 62 62 LEU HD2 H 1.019 0.02 1 281 62 62 LEU CA C 58.18 0.1 1 282 62 62 LEU CB C 41.97 0.1 1 283 62 62 LEU CD1 C 23.95 0.1 1 284 62 62 LEU CD2 C 27.73 0.1 1 285 62 62 LEU N N 121.97 0.1 1 286 63 63 CYS H H 8.558 0.02 1 287 63 63 CYS CA C 65.11 0.1 1 288 63 63 CYS CB C 26.84 0.1 1 289 63 63 CYS N N 115.87 0.1 1 290 64 64 HIS H H 8.674 0.02 1 291 64 64 HIS CA C 59.03 0.1 1 292 64 64 HIS CB C 31.16 0.1 1 293 64 64 HIS N N 119.39 0.1 1 294 65 65 THR H H 8.396 0.02 1 295 65 65 THR HG2 H 1.321 0.02 1 296 65 65 THR CA C 66.92 0.1 1 297 65 65 THR CB C 68.95 0.1 1 298 65 65 THR CG2 C 22.18 0.1 1 299 65 65 THR N N 116.80 0.1 1 300 66 66 LEU H H 7.788 0.02 1 301 66 66 LEU CA C 57.90 0.1 1 302 66 66 LEU CB C 43.16 0.1 1 303 66 66 LEU N N 118.96 0.1 1 304 67 67 GLU H H 9.082 0.02 1 305 67 67 GLU CA C 60.06 0.1 1 306 67 67 GLU CB C 29.18 0.1 1 307 67 67 GLU N N 121.39 0.163 1 308 68 68 ASN H H 8.219 0.02 1 309 68 68 ASN CA C 56.58 0.1 1 310 68 68 ASN CB C 39.24 0.1 1 311 68 68 ASN N N 117.38 0.219 1 312 69 69 ILE H H 7.376 0.02 1 313 69 69 ILE HG2 H 0.896 0.02 1 314 69 69 ILE HD1 H 0.785 0.02 1 315 69 69 ILE CA C 62.98 0.1 1 316 69 69 ILE CB C 37.34 0.1 1 317 69 69 ILE CG2 C 18.59 0.1 1 318 69 69 ILE CD1 C 12.64 0.1 1 319 69 69 ILE N N 118.70 0.1 1 320 70 70 LEU H H 7.759 0.042 1 321 70 70 LEU HD1 H 0.775 0.02 1 322 70 70 LEU HD2 H 0.861 0.02 1 323 70 70 LEU CB C 40.93 0.1 1 324 70 70 LEU CD1 C 22.61 0.1 1 325 70 70 LEU CD2 C 26.17 0.1 1 326 70 70 LEU N N 120.60 0.116 1 327 71 71 ASP H H 9.003 0.02 1 328 71 71 ASP CA C 56.91 0.1 1 329 71 71 ASP CB C 41.87 0.1 1 330 71 71 ASP N N 121.66 0.1 1 331 72 72 LYS H H 7.714 0.02 1 332 72 72 LYS CA C 59.54 0.1 1 333 72 72 LYS CB C 32.84 0.1 1 334 72 72 LYS N N 117.69 0.1 1 335 73 73 ALA H H 7.873 0.02 1 336 73 73 ALA HB H 1.470 0.02 1 337 73 73 ALA CA C 54.77 0.1 1 338 73 73 ALA CB C 18.09 0.1 1 339 73 73 ALA N N 121.98 0.1 1 340 74 74 ARG H H 8.733 0.02 1 341 74 74 ARG CA C 58.26 0.1 1 342 74 74 ARG CB C 28.82 0.1 1 343 74 74 ARG N N 121.36 0.1 1 344 75 75 ASN H H 7.360 0.02 1 345 75 75 ASN CA C 53.35 0.1 1 346 75 75 ASN CB C 39.63 0.1 1 347 75 75 ASN N N 116.97 0.1 1 348 76 76 SER H H 7.941 0.02 1 349 76 76 SER CA C 60.05 0.1 1 350 76 76 SER CB C 61.29 0.1 1 351 76 76 SER N N 110.42 0.1 1 352 77 77 GLU H H 8.336 0.02 1 353 77 77 GLU CA C 58.00 0.1 1 354 77 77 GLU CB C 31.33 0.1 1 355 77 77 GLU N N 117.97 0.1 1 356 78 78 ILE H H 6.938 0.02 1 357 78 78 ILE HG2 H 0.802 0.02 1 358 78 78 ILE HD1 H 0.802 0.02 1 359 78 78 ILE CA C 58.78 0.1 1 360 78 78 ILE CB C 42.33 0.1 1 361 78 78 ILE CG2 C 18.19 0.1 1 362 78 78 ILE CD1 C 14.61 0.1 1 363 78 78 ILE N N 109.07 0.1 1 364 79 79 LYS H H 8.158 0.02 1 365 79 79 LYS CA C 54.40 0.1 1 366 79 79 LYS CB C 34.13 0.1 1 367 79 79 LYS N N 121.29 0.1 1 368 80 80 ILE H H 8.982 0.02 1 369 80 80 ILE HG2 H 0.780 0.02 1 370 80 80 ILE HD1 H 0.675 0.02 1 371 80 80 ILE CA C 61.95 0.1 1 372 80 80 ILE CB C 35.32 0.1 1 373 80 80 ILE CG2 C 18.22 0.1 1 374 80 80 ILE CD1 C 11.40 0.1 1 375 80 80 ILE N N 122.78 0.1 1 376 81 81 THR H H 6.583 0.02 1 377 81 81 THR HG2 H 1.286 0.02 1 378 81 81 THR CA C 59.29 0.1 1 379 81 81 THR CB C 71.93 0.1 1 380 81 81 THR CG2 C 22.16 0.1 1 381 81 81 THR N N 116.00 0.1 1 382 83 83 ASP H H 8.294 0.02 1 383 83 83 ASP CA C 56.89 0.1 1 384 83 83 ASP CB C 40.74 0.1 1 385 83 83 ASP N N 119.16 0.1 1 386 84 84 LEU H H 7.429 0.02 1 387 84 84 LEU HD1 H 0.812 0.02 1 388 84 84 LEU HD2 H 0.909 0.02 1 389 84 84 LEU CA C 57.49 0.1 1 390 84 84 LEU CB C 42.09 0.1 1 391 84 84 LEU CD1 C 23.28 0.1 1 392 84 84 LEU CD2 C 26.54 0.1 1 393 84 84 LEU N N 120.42 0.1 1 394 85 85 LEU H H 8.580 0.02 1 395 85 85 LEU HD1 H 0.781 0.02 1 396 85 85 LEU CA C 58.46 0.1 1 397 85 85 LEU CB C 41.06 0.1 1 398 85 85 LEU CD1 C 24.71 0.1 1 399 85 85 LEU N N 120.53 0.1 1 400 86 86 ASP H H 8.130 0.02 1 401 86 86 ASP CA C 58.22 0.1 1 402 86 86 ASP CB C 41.24 0.1 1 403 86 86 ASP N N 118.08 0.1 1 404 87 87 LYS H H 7.321 0.02 1 405 87 87 LYS CA C 58.06 0.1 1 406 87 87 LYS CB C 32.13 0.1 1 407 87 87 LYS N N 118.19 0.1 1 408 88 88 ILE H H 8.399 0.02 1 409 88 88 ILE HG2 H 0.738 0.02 1 410 88 88 ILE HD1 H 0.654 0.02 1 411 88 88 ILE CA C 66.06 0.1 1 412 88 88 ILE CB C 37.18 0.1 1 413 88 88 ILE CG2 C 17.71 0.1 1 414 88 88 ILE CD1 C 12.92 0.1 1 415 88 88 ILE N N 121.14 0.1 1 416 89 89 PHE H H 9.087 0.02 1 417 89 89 PHE CA C 62.87 0.1 1 418 89 89 PHE CB C 38.45 0.1 1 419 89 89 PHE N N 119.33 0.1 1 420 90 90 ALA H H 7.980 0.02 1 421 90 90 ALA HB H 1.728 0.02 1 422 90 90 ALA CA C 55.42 0.1 1 423 90 90 ALA CB C 17.82 0.1 1 424 90 90 ALA N N 122.64 0.1 1 425 91 91 GLY H H 8.525 0.02 1 426 91 91 GLY CA C 47.75 0.1 1 427 91 91 GLY N N 107.79 0.1 1 428 92 92 VAL H H 8.666 0.02 1 429 92 92 VAL HG1 H 0.918 0.02 1 430 92 92 VAL HG2 H 0.964 0.02 1 431 92 92 VAL CA C 67.14 0.1 1 432 92 92 VAL CB C 31.35 0.1 1 433 92 92 VAL CG1 C 23.74 0.1 1 434 92 92 VAL CG2 C 21.85 0.1 1 435 92 92 VAL N N 123.24 0.1 1 436 93 93 ASP H H 8.429 0.02 1 437 93 93 ASP CA C 57.89 0.1 1 438 93 93 ASP CB C 41.49 0.1 1 439 93 93 ASP N N 123.00 0.1 1 440 94 94 MET H H 7.718 0.02 1 441 94 94 MET HE H 1.496 0.02 1 442 94 94 MET CA C 60.64 0.1 1 443 94 94 MET CB C 33.99 0.1 1 444 94 94 MET CE C 17.05 0.1 1 445 94 94 MET N N 118.30 0.1 1 446 95 95 ILE H H 8.111 0.02 1 447 95 95 ILE HG2 H 0.875 0.02 1 448 95 95 ILE HD1 H 0.750 0.02 1 449 95 95 ILE CA C 65.94 0.1 1 450 95 95 ILE CB C 33.96 2.843 1 451 95 95 ILE CG2 C 19.15 0.1 1 452 95 95 ILE CD1 C 15.33 0.1 1 453 95 95 ILE N N 119.72 0.1 1 454 96 96 THR H H 8.317 0.02 1 455 96 96 THR HG2 H 1.234 0.02 1 456 96 96 THR CA C 67.49 0.1 1 457 96 96 THR CB C 68.36 0.1 1 458 96 96 THR CG2 C 21.78 0.1 1 459 96 96 THR N N 116.22 0.1 1 460 97 97 ARG H H 7.893 0.02 1 461 97 97 ARG CA C 59.72 0.1 1 462 97 97 ARG CB C 30.79 0.1 1 463 97 97 ARG N N 121.08 0.1 1 464 98 98 MET H H 8.527 0.02 1 465 98 98 MET HE H 1.967 0.02 1 466 98 98 MET CA C 60.41 0.1 1 467 98 98 MET CB C 32.43 0.1 1 468 98 98 MET CE C 18.93 0.1 1 469 98 98 MET N N 121.89 0.1 1 470 99 99 VAL H H 8.236 0.02 1 471 99 99 VAL HG1 H 0.873 0.02 1 472 99 99 VAL HG2 H 0.944 0.02 1 473 99 99 VAL CA C 67.13 0.1 1 474 99 99 VAL CB C 31.13 0.1 1 475 99 99 VAL CG1 C 22.13 0.1 1 476 99 99 VAL CG2 C 24.16 0.1 1 477 99 99 VAL N N 119.13 0.1 1 478 100 100 ASP H H 7.551 0.02 1 479 100 100 ASP CA C 57.56 0.1 1 480 100 100 ASP CB C 40.76 0.1 1 481 100 100 ASP N N 118.54 0.1 1 482 101 101 LYS H H 7.723 0.02 1 483 101 101 LYS CA C 58.64 0.1 1 484 101 101 LYS CB C 32.12 0.1 1 485 101 101 LYS N N 123.37 0.1 1 486 102 102 ILE H H 8.783 0.02 1 487 102 102 ILE HG2 H 0.562 0.02 1 488 102 102 ILE HD1 H 0.118 0.02 1 489 102 102 ILE CA C 66.39 0.1 1 490 102 102 ILE CB C 38.08 0.1 1 491 102 102 ILE CG2 C 18.07 0.1 1 492 102 102 ILE CD1 C 14.71 0.1 1 493 102 102 ILE N N 125.67 0.1 1 494 103 103 VAL H H 8.056 0.02 1 495 103 103 VAL HG1 H 0.969 0.02 1 496 103 103 VAL HG2 H 1.134 0.02 1 497 103 103 VAL CA C 66.03 0.1 1 498 103 103 VAL CB C 32.16 0.1 1 499 103 103 VAL CG1 C 21.34 0.1 1 500 103 103 VAL CG2 C 23.86 0.1 1 501 103 103 VAL N N 118.43 0.1 1 502 104 104 SER H H 7.887 0.02 1 503 104 104 SER CA C 60.81 0.1 1 504 104 104 SER CB C 64.11 0.1 1 505 104 104 SER N N 112.40 0.1 1 506 105 105 GLU H H 8.884 0.02 1 507 105 105 GLU CA C 56.30 0.1 1 508 105 105 GLU CB C 33.18 0.1 1 509 105 105 GLU N N 118.35 0.1 1 510 106 106 GLY H H 8.300 0.02 1 511 106 106 GLY CA C 46.76 0.1 1 512 106 106 GLY N N 110.39 0.1 1 513 107 107 SER CA C 55.71 0.1 1 514 107 107 SER CB C 65.98 0.1 1 515 108 108 ASP H H 8.377 0.02 1 516 108 108 ASP CA C 52.60 0.1 1 517 108 108 ASP CB C 41.28 0.1 1 518 108 108 ASP N N 118.66 0.1 1 519 109 109 ASP H H 7.898 0.02 1 520 109 109 ASP CA C 54.03 0.1 1 521 109 109 ASP CB C 40.31 0.1 1 522 109 109 ASP N N 117.28 0.1 1 523 110 110 ILE H H 7.749 0.02 1 524 110 110 ILE HG2 H 0.747 0.02 1 525 110 110 ILE HD1 H 0.875 0.02 1 526 110 110 ILE CA C 60.88 0.1 1 527 110 110 ILE CB C 38.50 0.1 1 528 110 110 ILE CG2 C 18.13 0.1 1 529 110 110 ILE CD1 C 15.22 0.1 1 530 110 110 ILE N N 117.58 0.1 1 531 111 111 GLY H H 8.522 0.02 1 532 111 111 GLY CA C 46.67 0.1 1 533 111 111 GLY N N 111.10 0.1 1 534 112 112 GLU H H 7.080 0.02 1 535 112 112 GLU CA C 54.45 0.1 1 536 112 112 GLU CB C 32.34 0.1 1 537 112 112 GLU N N 116.83 0.1 1 538 113 113 ASN H H 8.866 0.02 1 539 113 113 ASN CA C 52.97 0.1 1 540 113 113 ASN CB C 37.86 0.1 1 541 113 113 ASN N N 120.59 0.1 1 542 114 114 ILE H H 8.532 0.02 1 543 114 114 ILE HG2 H 1.007 0.02 1 544 114 114 ILE HD1 H 0.758 0.02 1 545 114 114 ILE CG2 C 18.75 0.1 1 546 114 114 ILE CD1 C 12.02 0.1 1 547 114 114 ILE N N 126.09 0.1 1 548 115 115 ASP H H 8.219 0.02 1 549 115 115 ASP CA C 57.93 0.1 1 550 115 115 ASP CB C 40.05 0.1 1 551 115 115 ASP N N 123.67 0.1 1 552 116 116 VAL H H 7.608 0.02 1 553 116 116 VAL HG1 H 0.960 0.02 1 554 116 116 VAL HG2 H 0.995 0.02 1 555 116 116 VAL CA C 65.69 0.1 1 556 116 116 VAL CB C 32.21 0.1 1 557 116 116 VAL CG1 C 21.10 0.1 1 558 116 116 VAL CG2 C 22.50 0.1 1 559 116 116 VAL N N 120.26 0.1 1 560 117 117 PHE H H 7.678 0.02 1 561 117 117 PHE CA C 61.90 0.1 1 562 117 117 PHE CB C 39.14 0.1 1 563 117 117 PHE N N 121.39 0.1 1 564 118 118 SER H H 8.566 0.02 1 565 118 118 SER CA C 61.90 0.1 1 566 118 118 SER N N 114.68 0.1 1 567 119 119 ASP H H 8.111 0.02 1 568 119 119 ASP CA C 57.43 0.1 1 569 119 119 ASP CB C 40.75 0.1 1 570 119 119 ASP N N 121.54 0.1 1 571 120 120 THR H H 8.041 0.02 1 572 120 120 THR HG2 H 1.190 0.02 1 573 120 120 THR CA C 65.87 0.1 1 574 120 120 THR CB C 68.53 0.1 1 575 120 120 THR CG2 C 21.53 0.1 1 576 120 120 THR N N 115.64 0.1 1 577 121 121 ILE H H 7.904 0.02 1 578 121 121 ILE HG2 H 0.780 0.02 1 579 121 121 ILE HD1 H 0.573 0.02 1 580 121 121 ILE CA C 64.09 0.1 1 581 121 121 ILE CB C 36.92 0.1 1 582 121 121 ILE CG2 C 17.36 0.1 1 583 121 121 ILE CD1 C 12.98 0.1 1 584 121 121 ILE N N 121.70 0.1 1 585 122 122 LYS H H 7.877 0.02 1 586 122 122 LYS CA C 59.46 0.1 1 587 122 122 LYS CB C 32.45 0.1 1 588 122 122 LYS N N 120.55 0.1 1 589 123 123 SER H H 7.697 0.02 1 590 123 123 SER N N 114.52 0.1 1 591 124 124 PHE H H 7.782 0.02 1 592 124 124 PHE HB2 H 3.111 0.04 1 593 124 124 PHE HB3 H 3.111 0.04 1 594 124 124 PHE CB C 39.33 0.1 1 595 124 124 PHE N N 120.54 0.1 1 596 125 125 ALA H H 7.868 0.02 1 597 125 125 ALA HB H 1.412 0.02 1 598 125 125 ALA CA C 52.60 0.1 1 599 125 125 ALA CB C 19.35 0.1 1 600 125 125 ALA N N 121.94 0.1 1 601 126 126 SER H H 7.793 0.02 1 602 126 126 SER N N 113.41 0.1 1 stop_ save_