data_11037 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for Thermus thermophilus HB8 TTHA1718 protein in living E. coli cells ; _BMRB_accession_number 11037 _BMRB_flat_file_name bmr11037.str _Entry_type original _Submission_date 2008-03-20 _Accession_date 2008-03-20 _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 Sakakibara Daisuke . . 2 Sasaki Atsuko . . 3 Ikeya Teppei . . 4 Hamatsu Junpei . . 5 Koyama Hiroko . . 6 Mishima Masaki . . 7 Mikawa Tsutomu . . 8 Waelchli Markus . . 9 Smith Brian O. . 10 Shirakawa Masahiro . . 11 Guentert Peter . . 12 Ito Yutaka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 264 "13C chemical shifts" 207 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-03-13 update BMRB 'complete entry citation' 2009-02-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 11035 'Entry containing chemical shift data for the same protein in vitro' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Protein structure determination in living cells by in-cell NMR spectroscopy' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19262674 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakakibara Daisuke . . 2 Sasaki Atsuko . . 3 Ikeya Teppei . . 4 Hamatsu Junpei . . 5 Hanashima Tomomi . . 6 Mishima Masaki . . 7 Yoshimasu Masatoshi . . 8 Hayashi Nobuhiro . . 9 Mikawa Tsutomu . . 10 Waelchli Markus . . 11 Smith Brian O. . 12 Shirakawa Masahiro . . 13 Guentert Peter . . 14 Ito Yutaka . . stop_ _Journal_abbreviation Nature _Journal_volume 458 _Journal_issue 7234 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 102 _Page_last 105 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TTHA1718 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TTHA1718 heavy metal binding protein' $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TTHA1718 heavy metal binding protein' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MLKLKVEGMTCNHCVMAVTK ALKKVPGVEKVEVSLEKGEA LVEGTADPKALVQAVEEEGY KAEVLA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 LYS 4 LEU 5 LYS 6 VAL 7 GLU 8 GLY 9 MET 10 THR 11 CYS 12 ASN 13 HIS 14 CYS 15 VAL 16 MET 17 ALA 18 VAL 19 THR 20 LYS 21 ALA 22 LEU 23 LYS 24 LYS 25 VAL 26 PRO 27 GLY 28 VAL 29 GLU 30 LYS 31 VAL 32 GLU 33 VAL 34 SER 35 LEU 36 GLU 37 LYS 38 GLY 39 GLU 40 ALA 41 LEU 42 VAL 43 GLU 44 GLY 45 THR 46 ALA 47 ASP 48 PRO 49 LYS 50 ALA 51 LEU 52 VAL 53 GLN 54 ALA 55 VAL 56 GLU 57 GLU 58 GLU 59 GLY 60 TYR 61 LYS 62 ALA 63 GLU 64 VAL 65 LEU 66 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 11035 "TTHA1718 heavy metal binding protein" 100.00 66 100.00 100.00 1.19e-35 PDB 2ROE "Solution Structure Of Thermus Thermophilus Hb8 Ttha1718 Protein In Vitro" 100.00 66 100.00 100.00 1.19e-35 PDB 2ROG "Solution Structure Of Thermus Thermophilus Hb8 Ttha1718 Protein In Living E. Coli Cells" 100.00 66 100.00 100.00 1.19e-35 DBJ BAD71541 "heavy metal binding protein [Thermus thermophilus HB8]" 100.00 66 100.00 100.00 1.19e-35 GB AAS81698 "heavy metal binding protein [Thermus thermophilus HB27]" 100.00 66 98.48 100.00 4.64e-35 GB AEG34130 "Heavy metal transport/detoxification protein [Thermus thermophilus SG0.5JP17-16]" 100.00 66 100.00 100.00 1.19e-35 GB AFH38237 "copper chaperone [Thermus thermophilus JL-18]" 100.00 66 98.48 98.48 1.71e-34 REF WP_011173740 "heavy metal-binding protein [Thermus thermophilus]" 100.00 66 98.48 100.00 4.64e-35 REF WP_011228864 "heavy metal-binding protein [Thermus thermophilus]" 100.00 66 100.00 100.00 1.19e-35 REF WP_014629043 "copper chaperone [Thermus thermophilus]" 100.00 66 98.48 98.48 1.71e-34 REF YP_144984 "heavy metal binding protein [Thermus thermophilus HB8]" 100.00 66 100.00 100.00 1.19e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 'Thermus thermophilus' 300852 Bacteria . Thermus thermophilus HB8 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'in living E. coli cells' _Details '~60% slurry with M9 medium containing 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 3 4 '[U-13C; U-15N]' H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task 'peak picking' processing stop_ _Details . save_ save_ANSIG _Saveframe_category software _Name ANSIG _Version . loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'OpenGL version' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _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_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _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_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _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_4D_HCC(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_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' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 310 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D HN(CA)CO' '3D H(CCCO)NH' '3D CC(CO)NH' '3D HCCH-TOCSY' '4D HCC(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'TTHA1718 heavy metal binding protein' _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 CA C 55.399 0.400 1 2 1 1 MET HA H 4.143 0.020 1 3 1 1 MET CB C 33.708 0.400 1 4 1 1 MET HB2 H 1.974 0.020 1 5 1 1 MET HB3 H 1.974 0.020 1 6 1 1 MET CG C 30.911 0.400 1 7 1 1 MET HG2 H 2.257 0.020 1 8 1 1 MET HG3 H 2.257 0.020 1 9 1 1 MET C C 171.607 0.400 1 10 2 2 LEU N N 129.002 0.400 1 11 2 2 LEU H H 8.781 0.020 1 12 2 2 LEU CA C 54.245 0.400 1 13 2 2 LEU HA H 4.492 0.020 1 14 2 2 LEU CB C 45.155 0.400 1 15 2 2 LEU HB3 H 1.478 0.020 1 16 2 2 LEU HD1 H 0.706 0.020 1 17 2 2 LEU HD2 H 0.706 0.020 1 18 2 2 LEU CD1 C 24.638 0.400 1 19 2 2 LEU CD2 C 24.638 0.400 1 20 2 2 LEU C C 173.913 0.400 1 21 3 3 LYS N N 126.222 0.400 1 22 3 3 LYS H H 8.747 0.020 1 23 3 3 LYS CA C 54.895 0.400 1 24 3 3 LYS HA H 5.016 0.020 1 25 3 3 LYS CB C 35.071 0.400 1 26 3 3 LYS HB2 H 1.492 0.020 2 27 3 3 LYS HB3 H 1.601 0.020 2 28 3 3 LYS C C 174.440 0.400 1 29 4 4 LEU N N 125.126 0.400 1 30 4 4 LEU H H 9.139 0.020 1 31 4 4 LEU CA C 53.202 0.400 1 32 4 4 LEU HA H 5.025 0.020 1 33 4 4 LEU CB C 44.568 0.400 1 34 4 4 LEU HB2 H 1.218 0.020 1 35 4 4 LEU HB3 H 1.218 0.020 1 36 4 4 LEU HD1 H 0.538 0.020 1 37 4 4 LEU HD2 H 0.538 0.020 1 38 4 4 LEU CD1 C 25.618 0.400 1 39 4 4 LEU C C 176.474 0.400 1 40 5 5 LYS N N 126.259 0.400 1 41 5 5 LYS H H 8.994 0.020 1 42 5 5 LYS CA C 55.405 0.400 1 43 5 5 LYS HA H 4.601 0.020 1 44 5 5 LYS CB C 33.670 0.400 1 45 5 5 LYS HB2 H 1.629 0.020 1 46 5 5 LYS CG C 24.913 0.400 1 47 5 5 LYS C C 175.762 0.400 1 48 6 6 VAL N N 128.340 0.400 1 49 6 6 VAL H H 8.201 0.020 1 50 6 6 VAL CA C 61.080 0.400 1 51 6 6 VAL HA H 4.743 0.020 1 52 6 6 VAL CB C 34.109 0.400 1 53 6 6 VAL HB H 1.313 0.020 1 54 6 6 VAL CG1 C 20.497 0.400 1 55 6 6 VAL HG1 H 0.578 0.020 2 56 6 6 VAL CG2 C 21.300 0.400 1 57 6 6 VAL HG2 H 0.669 0.020 2 58 6 6 VAL C C 175.370 0.400 1 59 7 7 GLU N N 129.833 0.400 1 60 7 7 GLU H H 9.136 0.020 1 61 7 7 GLU CA C 55.221 0.400 1 62 7 7 GLU HA H 4.580 0.020 1 63 7 7 GLU HB2 H 1.854 0.020 1 64 7 7 GLU HB3 H 1.854 0.020 1 65 7 7 GLU HG2 H 2.059 0.020 1 66 7 7 GLU HG3 H 2.059 0.020 1 67 7 7 GLU C C 176.401 0.400 1 68 8 8 GLY N N 111.314 0.400 1 69 8 8 GLY H H 8.441 0.020 1 70 8 8 GLY CA C 44.998 0.400 1 71 8 8 GLY HA2 H 3.598 0.020 2 72 8 8 GLY HA3 H 4.543 0.020 2 73 8 8 GLY C C 175.105 0.400 1 74 9 9 MET N N 121.764 0.400 1 75 9 9 MET H H 8.837 0.020 1 76 9 9 MET CA C 56.686 0.400 1 77 10 10 THR N N 118.667 0.400 1 78 10 10 THR H H 10.270 0.020 1 79 12 12 ASN ND2 N 114.414 0.400 1 80 12 12 ASN HD22 H 7.564 0.020 1 81 13 13 HIS HA H 4.196 0.020 1 82 13 13 HIS HB2 H 3.230 0.020 1 83 13 13 HIS HB3 H 3.230 0.020 1 84 13 13 HIS HD2 H 7.162 0.020 1 85 13 13 HIS C C 177.639 0.400 1 86 14 14 CYS N N 124.626 0.400 1 87 14 14 CYS H H 7.534 0.020 1 88 14 14 CYS CA C 62.695 0.400 1 89 14 14 CYS C C 177.282 0.400 1 90 15 15 VAL N N 119.560 0.400 1 91 15 15 VAL H H 6.960 0.020 1 92 15 15 VAL CA C 66.009 0.400 1 93 15 15 VAL HA H 3.253 0.020 1 94 15 15 VAL HB H 2.192 0.020 1 95 15 15 VAL CG1 C 20.694 0.400 1 96 15 15 VAL HG1 H 0.664 0.020 2 97 15 15 VAL CG2 C 23.725 0.400 1 98 15 15 VAL HG2 H 0.910 0.020 2 99 15 15 VAL C C 180.207 0.400 1 100 16 16 MET N N 123.233 0.400 1 101 16 16 MET H H 8.003 0.020 1 102 16 16 MET CA C 58.308 0.400 1 103 16 16 MET CB C 31.973 0.400 1 104 16 16 MET C C 177.839 0.400 1 105 17 17 ALA N N 125.668 0.400 1 106 17 17 ALA H H 7.988 0.020 1 107 17 17 ALA CA C 55.315 0.400 1 108 17 17 ALA HA H 3.941 0.020 1 109 17 17 ALA CB C 18.064 0.400 1 110 17 17 ALA HB H 1.526 0.020 1 111 17 17 ALA C C 180.752 0.400 1 112 18 18 VAL N N 120.754 0.400 1 113 18 18 VAL H H 8.206 0.020 1 114 18 18 VAL CA C 67.269 0.400 1 115 18 18 VAL HA H 3.145 0.020 1 116 18 18 VAL CB C 31.998 0.400 1 117 18 18 VAL CG1 C 24.044 0.400 1 118 18 18 VAL HG1 H 0.323 0.020 2 119 18 18 VAL CG2 C 21.408 0.400 1 120 18 18 VAL HG2 H 0.584 0.020 2 121 18 18 VAL C C 176.979 0.400 1 122 19 19 THR N N 117.760 0.400 1 123 19 19 THR H H 8.021 0.020 1 124 19 19 THR CA C 68.246 0.400 1 125 19 19 THR HG2 H 0.957 0.020 1 126 19 19 THR C C 175.196 0.400 1 127 20 20 LYS N N 121.283 0.400 1 128 20 20 LYS H H 7.922 0.020 1 129 20 20 LYS CA C 59.495 0.400 1 130 20 20 LYS HA H 3.624 0.020 1 131 20 20 LYS CB C 32.243 0.400 1 132 20 20 LYS HB2 H 1.671 0.020 1 133 20 20 LYS HB3 H 1.671 0.020 1 134 20 20 LYS HG2 H 1.214 0.020 1 135 20 20 LYS C C 178.442 0.400 1 136 21 21 ALA N N 121.803 0.400 1 137 21 21 ALA H H 7.575 0.020 1 138 21 21 ALA CA C 55.035 0.400 1 139 21 21 ALA HA H 3.928 0.020 1 140 21 21 ALA CB C 18.199 0.400 1 141 21 21 ALA HB H 1.220 0.020 1 142 21 21 ALA C C 180.065 0.400 1 143 22 22 LEU N N 117.546 0.400 1 144 22 22 LEU H H 7.722 0.020 1 145 22 22 LEU CA C 57.459 0.400 1 146 22 22 LEU HA H 3.831 0.020 1 147 22 22 LEU CB C 42.982 0.400 1 148 22 22 LEU CD1 C 26.459 0.400 1 149 22 22 LEU HD1 H 0.293 0.020 2 150 22 22 LEU CD2 C 24.972 0.400 1 151 22 22 LEU HD2 H 0.576 0.020 2 152 22 22 LEU C C 178.251 0.400 1 153 23 23 LYS N N 116.546 0.400 1 154 23 23 LYS H H 7.829 0.020 1 155 23 23 LYS CA C 58.576 0.400 1 156 23 23 LYS HA H 3.611 0.020 1 157 23 23 LYS CB C 32.209 0.400 1 158 23 23 LYS HB2 H 1.607 0.020 1 159 23 23 LYS HB3 H 1.607 0.020 1 160 23 23 LYS C C 177.220 0.400 1 161 24 24 LYS N N 116.648 0.400 1 162 24 24 LYS H H 6.829 0.020 1 163 24 24 LYS CA C 56.443 0.400 1 164 24 24 LYS HA H 4.043 0.020 1 165 24 24 LYS CB C 32.795 0.400 1 166 24 24 LYS HB2 H 1.734 0.020 1 167 24 24 LYS HB3 H 1.734 0.020 1 168 24 24 LYS CG C 24.964 0.400 1 169 24 24 LYS HG2 H 1.435 0.020 1 170 24 24 LYS HG3 H 1.435 0.020 1 171 24 24 LYS C C 176.766 0.400 1 172 25 25 VAL N N 127.007 0.400 1 173 25 25 VAL H H 7.307 0.020 1 174 25 25 VAL CA C 61.063 0.400 1 175 25 25 VAL HB H 2.038 0.020 1 176 25 25 VAL HG1 H 0.895 0.020 1 177 25 25 VAL HG2 H 0.895 0.020 1 178 25 25 VAL CG1 C 21.071 0.400 1 179 25 25 VAL C C 174.411 0.400 1 180 26 26 PRO CA C 64.026 0.400 1 181 26 26 PRO HA H 4.079 0.020 1 182 26 26 PRO CB C 32.031 0.400 1 183 26 26 PRO C C 176.745 0.400 1 184 27 27 GLY N N 112.588 0.400 1 185 27 27 GLY H H 8.343 0.020 1 186 27 27 GLY CA C 44.752 0.400 1 187 27 27 GLY HA2 H 3.330 0.020 2 188 27 27 GLY HA3 H 4.056 0.020 2 189 27 27 GLY C C 175.229 0.400 1 190 28 28 VAL N N 123.095 0.400 1 191 28 28 VAL H H 7.425 0.020 1 192 28 28 VAL CA C 65.122 0.400 1 193 28 28 VAL HA H 3.558 0.020 1 194 28 28 VAL CB C 31.829 0.400 1 195 28 28 VAL HB H 1.937 0.020 1 196 28 28 VAL CG1 C 22.405 0.400 1 197 28 28 VAL HG1 H 0.541 0.020 2 198 28 28 VAL CG2 C 24.889 0.400 1 199 28 28 VAL HG2 H 0.724 0.020 2 200 28 28 VAL C C 176.091 0.400 1 201 29 29 GLU N N 130.149 0.400 1 202 29 29 GLU H H 8.969 0.020 1 203 29 29 GLU CA C 56.509 0.400 1 204 29 29 GLU HA H 4.335 0.020 1 205 29 29 GLU CB C 31.726 0.400 1 206 29 29 GLU CG C 35.853 0.400 1 207 29 29 GLU HG2 H 2.122 0.020 1 208 29 29 GLU HG3 H 2.122 0.020 1 209 29 29 GLU C C 176.307 0.400 1 210 30 30 LYS N N 120.072 0.400 1 211 30 30 LYS H H 7.488 0.020 1 212 30 30 LYS CA C 55.868 0.400 1 213 30 30 LYS HA H 4.384 0.020 1 214 30 30 LYS CB C 36.166 0.400 1 215 30 30 LYS HB2 H 1.604 0.020 1 216 30 30 LYS HB3 H 1.604 0.020 1 217 30 30 LYS C C 173.810 0.400 1 218 31 31 VAL N N 123.095 0.400 1 219 31 31 VAL H H 8.340 0.020 1 220 31 31 VAL CA C 60.165 0.400 1 221 31 31 VAL HA H 4.908 0.020 1 222 31 31 VAL CB C 35.416 0.400 1 223 31 31 VAL HB H 1.694 0.020 1 224 31 31 VAL HG1 H 0.702 0.020 1 225 31 31 VAL HG2 H 0.702 0.020 1 226 31 31 VAL CG1 C 22.352 0.400 1 227 31 31 VAL C C 173.941 0.400 1 228 32 32 GLU N N 127.499 0.400 1 229 32 32 GLU H H 8.532 0.020 1 230 32 32 GLU CA C 55.531 0.400 1 231 32 32 GLU HA H 4.470 0.020 1 232 32 32 GLU CB C 32.936 0.400 1 233 32 32 GLU HB2 H 1.775 0.020 1 234 32 32 GLU HB3 H 1.775 0.020 1 235 32 32 GLU HG2 H 1.946 0.020 1 236 32 32 GLU HG3 H 1.946 0.020 1 237 32 32 GLU C C 174.880 0.400 1 238 33 33 VAL N N 128.447 0.400 1 239 33 33 VAL H H 8.700 0.020 1 240 33 33 VAL CA C 61.471 0.400 1 241 33 33 VAL HA H 4.444 0.020 1 242 33 33 VAL CB C 33.214 0.400 1 243 33 33 VAL HG1 H 0.566 0.020 1 244 33 33 VAL HG2 H 0.566 0.020 1 245 33 33 VAL CG1 C 22.262 0.400 1 246 34 34 SER N N 121.975 0.400 1 247 34 34 SER H H 8.489 0.020 1 248 34 34 SER CA C 55.087 0.400 1 249 34 34 SER HA H 4.681 0.020 1 250 34 34 SER CB C 64.207 0.400 1 251 34 34 SER HB2 H 3.594 0.020 1 252 34 34 SER C C 175.561 0.400 1 253 35 35 LEU N N 133.515 0.400 1 254 35 35 LEU H H 8.950 0.020 1 255 35 35 LEU CA C 57.854 0.400 1 256 35 35 LEU HA H 3.774 0.020 1 257 35 35 LEU CB C 41.682 0.400 1 258 35 35 LEU HB2 H 1.620 0.020 1 259 35 35 LEU HB3 H 1.620 0.020 1 260 35 35 LEU CD1 C 23.367 0.400 1 261 35 35 LEU HD1 H 0.470 0.020 2 262 35 35 LEU CD2 C 25.174 0.400 1 263 35 35 LEU HD2 H 0.569 0.020 2 264 35 35 LEU C C 178.516 0.400 1 265 36 36 GLU N N 119.966 0.400 1 266 36 36 GLU H H 8.644 0.020 1 267 36 36 GLU CA C 59.779 0.400 1 268 36 36 GLU HA H 3.749 0.020 1 269 36 36 GLU CB C 29.145 0.400 1 270 36 36 GLU HB2 H 1.798 0.020 1 271 36 36 GLU HB3 H 1.798 0.020 1 272 36 36 GLU HG2 H 2.117 0.020 1 273 36 36 GLU HG3 H 2.117 0.020 1 274 36 36 GLU C C 178.477 0.400 1 275 37 37 LYS N N 115.524 0.400 1 276 37 37 LYS H H 7.607 0.020 1 277 37 37 LYS CA C 55.697 0.400 1 278 37 37 LYS HA H 4.114 0.020 1 279 37 37 LYS CB C 33.268 0.400 1 280 37 37 LYS HB2 H 1.240 0.020 2 281 37 37 LYS HB3 H 1.682 0.020 2 282 37 37 LYS CG C 25.383 0.400 1 283 37 37 LYS HG2 H 1.173 0.020 1 284 37 37 LYS HG3 H 1.173 0.020 1 285 37 37 LYS C C 177.139 0.400 1 286 38 38 GLY N N 112.294 0.400 1 287 38 38 GLY H H 7.685 0.020 1 288 38 38 GLY CA C 47.114 0.400 1 289 38 38 GLY HA2 H 3.475 0.020 2 290 38 38 GLY HA3 H 3.826 0.020 2 291 38 38 GLY C C 173.856 0.400 1 292 39 39 GLU N N 116.782 0.400 1 293 39 39 GLU H H 7.095 0.020 1 294 39 39 GLU CA C 53.748 0.400 1 295 39 39 GLU HA H 5.312 0.020 1 296 39 39 GLU CG C 35.876 0.400 1 297 40 40 ALA N N 125.042 0.400 1 298 40 40 ALA H H 9.139 0.020 1 299 40 40 ALA CA C 49.726 0.400 1 300 40 40 ALA HA H 5.048 0.020 1 301 40 40 ALA CB C 22.779 0.400 1 302 40 40 ALA HB H 0.895 0.020 1 303 40 40 ALA C C 174.173 0.400 1 304 41 41 LEU N N 125.931 0.400 1 305 41 41 LEU H H 8.876 0.020 1 306 41 41 LEU CA C 53.663 0.400 1 307 41 41 LEU HA H 4.927 0.020 1 308 41 41 LEU CB C 43.330 0.400 1 309 41 41 LEU HB2 H 1.488 0.020 1 310 41 41 LEU HB3 H 1.488 0.020 1 311 41 41 LEU HD1 H 0.712 0.020 1 312 41 41 LEU HD2 H 0.712 0.020 1 313 41 41 LEU CD1 C 24.638 0.400 1 314 41 41 LEU CD2 C 24.638 0.400 1 315 41 41 LEU C C 176.433 0.400 1 316 42 42 VAL N N 125.467 0.400 1 317 42 42 VAL H H 8.971 0.020 1 318 42 42 VAL CA C 60.997 0.400 1 319 42 42 VAL HA H 4.664 0.020 1 320 42 42 VAL CB C 34.959 0.400 1 321 42 42 VAL HG1 H 0.696 0.020 1 322 42 42 VAL HG2 H 0.696 0.020 1 323 42 42 VAL CG1 C 21.364 0.400 1 324 42 42 VAL C C 175.036 0.400 1 325 43 43 GLU N N 129.062 0.400 1 326 43 43 GLU H H 8.787 0.020 1 327 43 43 GLU CA C 54.448 0.400 1 328 43 43 GLU HA H 4.755 0.020 1 329 43 43 GLU CB C 32.194 0.400 1 330 43 43 GLU HB2 H 2.004 0.020 1 331 43 43 GLU HB3 H 2.004 0.020 1 332 43 43 GLU HG2 H 2.068 0.020 1 333 43 43 GLU HG3 H 2.068 0.020 1 334 43 43 GLU C C 175.671 0.400 1 335 44 44 GLY N N 115.627 0.400 1 336 44 44 GLY H H 8.824 0.020 1 337 44 44 GLY CA C 43.967 0.400 1 338 44 44 GLY HA2 H 3.817 0.020 2 339 44 44 GLY HA3 H 4.983 0.020 2 340 44 44 GLY C C 173.649 0.400 1 341 45 45 THR N N 114.450 0.400 1 342 45 45 THR H H 8.270 0.020 1 343 45 45 THR CA C 60.787 0.400 1 344 45 45 THR HA H 4.309 0.020 1 345 45 45 THR CB C 68.511 0.400 1 346 45 45 THR HB H 4.338 0.020 1 347 45 45 THR HG2 H 0.991 0.020 1 348 45 45 THR C C 174.007 0.400 1 349 46 46 ALA N N 126.121 0.400 1 350 46 46 ALA H H 7.114 0.020 1 351 46 46 ALA CA C 51.282 0.400 1 352 46 46 ALA HA H 4.165 0.020 1 353 46 46 ALA CB C 21.311 0.400 1 354 46 46 ALA HB H 0.960 0.020 1 355 46 46 ALA C C 176.160 0.400 1 356 47 47 ASP N N 124.142 0.400 1 357 47 47 ASP H H 8.373 0.020 1 358 47 47 ASP CA C 51.309 0.400 1 359 47 47 ASP CB C 42.002 0.400 1 360 47 47 ASP HB2 H 2.564 0.020 1 361 47 47 ASP HB3 H 2.564 0.020 1 362 48 48 PRO CA C 65.323 0.400 1 363 48 48 PRO HA H 3.857 0.020 1 364 48 48 PRO CB C 32.408 0.400 1 365 48 48 PRO C C 178.193 0.400 1 366 49 49 LYS N N 117.181 0.400 1 367 49 49 LYS H H 7.996 0.020 1 368 49 49 LYS CA C 59.291 0.400 1 369 49 49 LYS HA H 3.814 0.020 1 370 49 49 LYS CB C 31.571 0.400 1 371 49 49 LYS HB2 H 1.667 0.020 1 372 49 49 LYS HB3 H 1.667 0.020 1 373 49 49 LYS HG2 H 1.396 0.020 1 374 49 49 LYS HG3 H 1.396 0.020 1 375 49 49 LYS C C 179.346 0.400 1 376 50 50 ALA N N 123.716 0.400 1 377 50 50 ALA H H 7.284 0.020 1 378 50 50 ALA CA C 54.115 0.400 1 379 50 50 ALA HA H 4.037 0.020 1 380 50 50 ALA CB C 18.612 0.400 1 381 50 50 ALA HB H 1.417 0.020 1 382 50 50 ALA C C 180.825 0.400 1 383 51 51 LEU N N 120.039 0.400 1 384 51 51 LEU H H 7.403 0.020 1 385 51 51 LEU CA C 57.567 0.400 1 386 51 51 LEU HA H 3.845 0.020 1 387 51 51 LEU CB C 41.285 0.400 1 388 51 51 LEU HB2 H 0.949 0.020 2 389 51 51 LEU HB3 H 1.910 0.020 2 390 51 51 LEU CD1 C 23.173 0.400 1 391 51 51 LEU HD1 H 0.538 0.020 2 392 51 51 LEU CD2 C 27.165 0.400 1 393 51 51 LEU HD2 H 0.603 0.020 2 394 51 51 LEU C C 177.422 0.400 1 395 52 52 VAL N N 118.874 0.400 1 396 52 52 VAL H H 7.453 0.020 1 397 52 52 VAL CA C 66.873 0.400 1 398 52 52 VAL HA H 3.125 0.020 1 399 52 52 VAL HB H 1.921 0.020 1 400 52 52 VAL HG1 H 0.782 0.020 1 401 52 52 VAL HG2 H 0.782 0.020 1 402 52 52 VAL CG1 C 22.707 0.400 1 403 52 52 VAL C C 177.992 0.400 1 404 53 53 GLN N N 119.676 0.400 1 405 53 53 GLN H H 7.755 0.020 1 406 53 53 GLN CA C 58.813 0.400 1 407 53 53 GLN HA H 3.908 0.020 1 408 53 53 GLN CB C 28.487 0.400 1 409 53 53 GLN HB2 H 1.985 0.020 1 410 53 53 GLN HB3 H 1.985 0.020 1 411 53 53 GLN CG C 33.753 0.400 1 412 53 53 GLN HG3 H 2.421 0.020 1 413 53 53 GLN NE2 N 113.584 0.400 1 414 53 53 GLN HE21 H 6.615 0.020 2 415 53 53 GLN HE22 H 7.470 0.020 2 416 53 53 GLN C C 177.729 0.400 1 417 54 54 ALA N N 121.887 0.400 1 418 54 54 ALA H H 7.569 0.020 1 419 54 54 ALA CA C 54.878 0.400 1 420 54 54 ALA HA H 3.914 0.020 1 421 54 54 ALA CB C 18.129 0.400 1 422 54 54 ALA HB H 1.220 0.020 1 423 54 54 ALA C C 180.182 0.400 1 424 55 55 VAL N N 117.814 0.400 1 425 55 55 VAL H H 7.218 0.020 1 426 55 55 VAL CA C 66.606 0.400 1 427 55 55 VAL HA H 3.338 0.020 1 428 55 55 VAL HB H 1.931 0.020 1 429 55 55 VAL CG1 C 24.153 0.400 1 430 55 55 VAL HG1 H 0.787 0.020 1 431 55 55 VAL HG2 H 0.787 0.020 1 432 55 55 VAL C C 178.277 0.400 1 433 56 56 GLU N N 122.928 0.400 1 434 56 56 GLU H H 8.305 0.020 1 435 56 56 GLU CA C 58.965 0.400 1 436 56 56 GLU HA H 4.510 0.020 1 437 56 56 GLU HB2 H 1.870 0.020 1 438 56 56 GLU HG2 H 2.276 0.020 2 439 56 56 GLU HG3 H 2.534 0.020 2 440 56 56 GLU C C 182.114 0.400 1 441 57 57 GLU N N 122.586 0.400 1 442 57 57 GLU H H 8.304 0.020 1 443 57 57 GLU CA C 58.721 0.400 1 444 57 57 GLU HA H 3.902 0.020 1 445 57 57 GLU CB C 29.005 0.400 1 446 57 57 GLU HB2 H 1.985 0.020 1 447 57 57 GLU HB3 H 1.985 0.020 1 448 57 57 GLU CG C 35.761 0.400 1 449 57 57 GLU HG2 H 2.220 0.020 2 450 57 57 GLU HG3 H 2.448 0.020 2 451 57 57 GLU C C 177.939 0.400 1 452 58 58 GLU N N 117.886 0.400 1 453 58 58 GLU H H 7.099 0.020 1 454 58 58 GLU CA C 55.325 0.400 1 455 58 58 GLU HA H 4.212 0.020 1 456 58 58 GLU CB C 29.185 0.400 1 457 58 58 GLU HB2 H 1.965 0.020 2 458 58 58 GLU HB3 H 2.397 0.020 2 459 58 58 GLU HG2 H 2.225 0.020 1 460 58 58 GLU HG3 H 2.225 0.020 1 461 58 58 GLU C C 175.858 0.400 1 462 59 59 GLY N N 106.193 0.400 1 463 59 59 GLY H H 7.633 0.020 1 464 59 59 GLY CA C 44.183 0.400 1 465 59 59 GLY HA2 H 3.388 0.020 2 466 59 59 GLY HA3 H 3.862 0.020 2 467 59 59 GLY C C 173.501 0.400 1 468 60 60 TYR N N 121.476 0.400 1 469 60 60 TYR H H 6.990 0.020 1 470 60 60 TYR CA C 23.573 0.400 1 471 60 60 TYR HA H 4.510 0.020 1 472 60 60 TYR CB C 39.363 0.400 1 473 60 60 TYR HB2 H 2.149 0.020 2 474 60 60 TYR HB3 H 3.008 0.020 2 475 60 60 TYR CD1 C 132.624 0.400 1 476 60 60 TYR HD1 H 6.624 0.020 1 477 60 60 TYR HE1 H 6.654 0.020 1 478 60 60 TYR HE2 H 6.654 0.020 1 479 60 60 TYR HD2 H 6.624 0.020 1 480 60 60 TYR C C 173.323 0.400 1 481 61 61 LYS N N 121.259 0.400 1 482 61 61 LYS H H 7.663 0.020 1 483 61 61 LYS CA C 22.056 0.400 1 484 61 61 LYS HA H 4.552 0.020 1 485 61 61 LYS CB C 34.445 0.400 1 486 61 61 LYS C C 175.300 0.400 1 487 62 62 ALA N N 126.539 0.400 1 488 62 62 ALA H H 8.817 0.020 1 489 62 62 ALA CA C 17.007 0.400 1 490 62 62 ALA HA H 5.632 0.020 1 491 62 62 ALA CB C 23.960 0.400 1 492 62 62 ALA HB H 1.186 0.020 1 493 62 62 ALA C C 175.418 0.400 1 494 63 63 GLU N N 118.233 0.400 1 495 63 63 GLU H H 8.201 0.020 1 496 63 63 GLU CA C 21.289 0.400 1 497 63 63 GLU HA H 4.465 0.020 1 498 63 63 GLU CB C 33.446 0.400 1 499 63 63 GLU HB2 H 1.834 0.020 1 500 63 63 GLU HB3 H 1.834 0.020 1 501 63 63 GLU CG C 35.881 0.400 1 502 63 63 GLU HG2 H 2.075 0.020 1 503 63 63 GLU HG3 H 2.075 0.020 1 504 63 63 GLU C C 174.573 0.400 1 505 64 64 VAL N N 126.338 0.400 1 506 64 64 VAL H H 8.737 0.020 1 507 64 64 VAL CA C 30.448 0.400 1 508 64 64 VAL HA H 3.954 0.020 1 509 64 64 VAL CB C 31.947 0.400 1 510 64 64 VAL CG1 C 21.973 0.400 1 511 64 64 VAL HG1 H 0.791 0.020 2 512 64 64 VAL CG2 C 21.263 0.400 1 513 64 64 VAL HG2 H 0.847 0.020 2 514 64 64 VAL C C 175.911 0.400 1 515 65 65 LEU N N 132.386 0.400 1 516 65 65 LEU H H 8.602 0.020 1 517 65 65 LEU CA C 21.296 0.400 1 518 65 65 LEU HA H 4.389 0.020 1 519 65 65 LEU CB C 42.617 0.400 1 520 65 65 LEU HB2 H 1.437 0.020 1 521 65 65 LEU HB3 H 1.437 0.020 1 522 65 65 LEU CD1 C 22.936 0.400 1 523 65 65 LEU HD1 H 0.729 0.020 2 524 65 65 LEU CD2 C 25.179 0.400 1 525 65 65 LEU HD2 H 0.742 0.020 2 526 65 65 LEU C C 175.334 0.400 1 527 66 66 ALA N N 132.339 0.400 1 528 66 66 ALA H H 7.799 0.020 1 529 66 66 ALA CA C 20.565 0.400 1 530 66 66 ALA HA H 4.001 0.020 1 531 66 66 ALA CB C 20.206 0.400 1 532 66 66 ALA HB H 1.185 0.020 1 533 66 66 ALA C C 182.224 0.400 1 stop_ save_