data_25405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C-terminal domain of MvaT ; _BMRB_accession_number 25405 _BMRB_flat_file_name bmr25405.str _Entry_type original _Submission_date 2014-12-25 _Accession_date 2014-12-25 _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 Ding Pengfei . . 2 Xia Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 287 "13C chemical shifts" 207 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-29 original BMRB . stop_ _Original_release_date 2015-06-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Novel AT-Rich DNA Recognition Mechanism for Bacterial Xenogeneic Silencer MvaT ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26068099 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Pengfei . . 2 McFarland Kirsty A. . 3 Jin Shujuan . . 4 Tong Grace . . 5 Duan Bo . . 6 Yang Ally . . 7 Hughes Timothy R. . 8 Liu Jun . . 9 Dove Simon L. . 10 Navarre William W. . 11 Xia Bin . . stop_ _Journal_abbreviation 'Plos Pathog.' _Journal_volume 11 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1004967 _Page_last e1004967 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of MvaT' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminal domain of MvaT' $MvaT 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_MvaT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MvaT _Molecular_mass 5352.173 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 55 _Mol_residue_sequence ; MKRARKVKQYKNPHTGEVIE TKGGNHKTLKEWKAKWGPEA VESWATLLGHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 MET 2 77 LYS 3 78 ARG 4 79 ALA 5 80 ARG 6 81 LYS 7 82 VAL 8 83 LYS 9 84 GLN 10 85 TYR 11 86 LYS 12 87 ASN 13 88 PRO 14 89 HIS 15 90 THR 16 91 GLY 17 92 GLU 18 93 VAL 19 94 ILE 20 95 GLU 21 96 THR 22 97 LYS 23 98 GLY 24 99 GLY 25 100 ASN 26 101 HIS 27 102 LYS 28 103 THR 29 104 LEU 30 105 LYS 31 106 GLU 32 107 TRP 33 108 LYS 34 109 ALA 35 110 LYS 36 111 TRP 37 112 GLY 38 113 PRO 39 114 GLU 40 115 ALA 41 116 VAL 42 117 GLU 43 118 SER 44 119 TRP 45 120 ALA 46 121 THR 47 122 LEU 48 123 LEU 49 124 GLY 50 125 HIS 51 126 HIS 52 127 HIS 53 128 HIS 54 129 HIS 55 130 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 25407 MvaT 100.00 55 100.00 100.00 7.56e-30 PDB 2MXE "Solution Structure Of The C-terminal Domain Of Mvat" 100.00 55 100.00 100.00 7.56e-30 PDB 2MXF "Structure Of The Dna Complex Of The C-terminal Domain Of Mvat" 100.00 55 100.00 100.00 7.56e-30 DBJ BAK88160 "transcriptional regulator [Pseudomonas aeruginosa NCGM2.S1]" 87.27 124 100.00 100.00 1.75e-25 DBJ BAP21250 "transcriptional regulator [Pseudomonas aeruginosa]" 87.27 124 100.00 100.00 1.75e-25 DBJ BAP52811 "transcriptional regulator [Pseudomonas aeruginosa]" 87.27 124 100.00 100.00 1.75e-25 DBJ BAQ41953 "transcriptional regulator [Pseudomonas aeruginosa]" 87.27 124 100.00 100.00 1.75e-25 DBJ BAR69621 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa]" 87.27 124 100.00 100.00 1.75e-25 EMBL CAW29447 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa LESB58]" 87.27 124 100.00 100.00 1.75e-25 EMBL CCQ87551 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa 18A]" 87.27 124 100.00 100.00 1.75e-25 EMBL CDH72901 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa MH38]" 87.27 124 100.00 100.00 1.75e-25 EMBL CDH79198 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa MH27]" 87.27 124 100.00 100.00 1.75e-25 EMBL CDI92830 "transcriptional regulator MvaT [Pseudomonas aeruginosa PA38182]" 67.27 158 97.30 97.30 1.84e-16 GB AAG07703 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa PAO1]" 87.27 124 100.00 100.00 1.75e-25 GB AAP33788 "MvaT [Pseudomonas aeruginosa PAO1]" 87.27 124 100.00 100.00 1.75e-25 GB ABJ13585 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa UCBPP-PA14]" 87.27 124 100.00 100.00 1.75e-25 GB ABR84836 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa PA7]" 87.27 125 100.00 100.00 1.97e-25 GB AEO76886 "transcriptional regulator MvaT, P16 subunit [Pseudomonas aeruginosa M18]" 87.27 124 100.00 100.00 1.75e-25 REF NP_253005 "transcriptional regulator MvaT [Pseudomonas aeruginosa PAO1]" 87.27 124 100.00 100.00 1.75e-25 REF WP_003093888 "MULTISPECIES: transcriptional regulator MvaT [Pseudomonas]" 87.27 124 100.00 100.00 1.75e-25 REF WP_003125172 "H-NS histone [Pseudomonas aeruginosa]" 87.27 124 97.92 97.92 4.49e-24 REF WP_012077126 "H-NS histone [Pseudomonas aeruginosa]" 87.27 125 100.00 100.00 1.97e-25 REF WP_015478773 "transcriptional regulator MvaT, P16 subunit [Pseudomonas denitrificans]" 87.27 124 97.92 97.92 2.05e-24 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 _Gene_mnemonic $MvaT 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa PAO1 mvaT 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 $MvaT 'recombinant technology' . Escherichia coli . pET21b 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 $MvaT 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _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' 0.1 . M pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144952 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132905 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 HNCACB' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HNCO' '3D HBHA(CO)NH' 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 'C-terminal domain of MvaT' _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 79 4 ALA H H 8.464 . 1 2 79 4 ALA HA H 4.332 . 1 3 79 4 ALA HB H 1.370 . 1 4 79 4 ALA C C 177.576 . 1 5 79 4 ALA CA C 52.293 . 1 6 79 4 ALA CB C 19.438 . 1 7 79 4 ALA N N 126.935 . 1 8 80 5 ARG H H 8.474 . 1 9 80 5 ARG HA H 4.352 . 1 10 80 5 ARG HB2 H 1.752 . 2 11 80 5 ARG HB3 H 1.846 . 2 12 80 5 ARG HG2 H 1.640 . 2 13 80 5 ARG HG3 H 1.698 . 2 14 80 5 ARG HD2 H 3.196 . 2 15 80 5 ARG HD3 H 3.196 . 2 16 80 5 ARG C C 176.133 . 1 17 80 5 ARG CA C 56.024 . 1 18 80 5 ARG CB C 31.318 . 1 19 80 5 ARG CG C 27.243 . 1 20 80 5 ARG CD C 43.435 . 1 21 80 5 ARG N N 122.199 . 1 22 81 6 LYS H H 8.434 . 1 23 81 6 LYS HA H 4.375 . 1 24 81 6 LYS HB2 H 1.707 . 2 25 81 6 LYS HB3 H 1.765 . 2 26 81 6 LYS HG2 H 1.446 . 2 27 81 6 LYS HG3 H 1.342 . 2 28 81 6 LYS HD2 H 1.651 . 2 29 81 6 LYS HD3 H 1.651 . 2 30 81 6 LYS HE2 H 2.954 . 2 31 81 6 LYS HE3 H 2.954 . 2 32 81 6 LYS C C 175.934 . 1 33 81 6 LYS CA C 56.097 . 1 34 81 6 LYS CB C 33.467 . 1 35 81 6 LYS CG C 25.082 . 1 36 81 6 LYS CD C 29.246 . 1 37 81 6 LYS CE C 42.054 . 1 38 81 6 LYS N N 123.340 . 1 39 82 7 VAL H H 8.295 . 1 40 82 7 VAL HA H 4.181 . 1 41 82 7 VAL HB H 1.943 . 1 42 82 7 VAL HG1 H 0.853 . 2 43 82 7 VAL HG2 H 0.904 . 2 44 82 7 VAL C C 175.028 . 1 45 82 7 VAL CA C 62.287 . 1 46 82 7 VAL CB C 33.225 . 1 47 82 7 VAL CG1 C 21.546 . 1 48 82 7 VAL CG2 C 21.546 . 1 49 82 7 VAL N N 122.504 . 1 50 83 8 LYS H H 8.409 . 1 51 83 8 LYS HA H 4.720 . 1 52 83 8 LYS HB2 H 1.491 . 2 53 83 8 LYS HB3 H 1.670 . 2 54 83 8 LYS HG2 H 1.095 . 2 55 83 8 LYS HG3 H 1.341 . 2 56 83 8 LYS HD2 H 1.561 . 2 57 83 8 LYS HD3 H 1.561 . 2 58 83 8 LYS HE2 H 2.816 . 2 59 83 8 LYS HE3 H 2.816 . 2 60 83 8 LYS C C 174.804 . 1 61 83 8 LYS CA C 55.623 . 1 62 83 8 LYS CB C 35.848 . 1 63 83 8 LYS CG C 25.723 . 1 64 83 8 LYS CD C 29.987 . 1 65 83 8 LYS CE C 42.038 . 1 66 83 8 LYS N N 126.205 . 1 67 84 9 GLN H H 8.691 . 1 68 84 9 GLN HA H 5.347 . 1 69 84 9 GLN HB2 H 1.873 . 2 70 84 9 GLN HB3 H 1.996 . 2 71 84 9 GLN HG2 H 1.999 . 2 72 84 9 GLN HG3 H 2.284 . 2 73 84 9 GLN HE21 H 6.835 . 2 74 84 9 GLN HE22 H 7.952 . 2 75 84 9 GLN C C 174.848 . 1 76 84 9 GLN CA C 54.179 . 1 77 84 9 GLN CB C 32.453 . 1 78 84 9 GLN CG C 35.382 . 1 79 84 9 GLN N N 122.833 . 1 80 84 9 GLN NE2 N 113.202 . 1 81 85 10 TYR H H 9.414 . 1 82 85 10 TYR HA H 4.981 . 1 83 85 10 TYR HB2 H 2.941 . 2 84 85 10 TYR HB3 H 3.148 . 2 85 85 10 TYR HD2 H 7.086 . 3 86 85 10 TYR HE2 H 6.660 . 3 87 85 10 TYR C C 174.405 . 1 88 85 10 TYR CA C 57.565 . 1 89 85 10 TYR CB C 42.310 . 1 90 85 10 TYR CD2 C 133.384 . 1 91 85 10 TYR CE2 C 118.839 . 1 92 85 10 TYR N N 124.308 . 1 93 86 11 LYS H H 7.767 . 1 94 86 11 LYS HA H 5.130 . 1 95 86 11 LYS HB2 H 1.514 . 2 96 86 11 LYS HB3 H 1.693 . 2 97 86 11 LYS HG2 H 0.783 . 2 98 86 11 LYS HG3 H 1.013 . 2 99 86 11 LYS HD2 H 1.463 . 2 100 86 11 LYS HD3 H 1.463 . 2 101 86 11 LYS HE2 H 2.748 . 2 102 86 11 LYS HE3 H 2.748 . 2 103 86 11 LYS C C 174.008 . 1 104 86 11 LYS CA C 54.191 . 1 105 86 11 LYS CB C 34.184 . 1 106 86 11 LYS CG C 24.691 . 1 107 86 11 LYS CD C 29.397 . 1 108 86 11 LYS CE C 41.999 . 1 109 86 11 LYS N N 123.322 . 1 110 87 12 ASN H H 8.652 . 1 111 87 12 ASN HA H 3.187 . 1 112 87 12 ASN HB2 H 0.837 . 2 113 87 12 ASN HB3 H 2.432 . 2 114 87 12 ASN CA C 49.491 . 1 115 87 12 ASN CB C 38.196 . 1 116 87 12 ASN N N 127.360 . 1 117 88 13 PRO HA H 3.837 . 1 118 88 13 PRO HB2 H 1.230 . 2 119 88 13 PRO HB3 H 1.556 . 2 120 88 13 PRO HG2 H 0.176 . 2 121 88 13 PRO HG3 H 1.023 . 2 122 88 13 PRO HD2 H 0.688 . 2 123 88 13 PRO HD3 H 1.859 . 2 124 88 13 PRO C C 176.904 . 1 125 88 13 PRO CA C 63.354 . 1 126 88 13 PRO CB C 31.139 . 1 127 88 13 PRO CG C 24.899 . 1 128 88 13 PRO CD C 47.912 . 1 129 89 14 HIS H H 7.533 . 1 130 89 14 HIS HA H 4.218 . 1 131 89 14 HIS HB2 H 2.704 . 2 132 89 14 HIS HB3 H 3.059 . 2 133 89 14 HIS C C 176.783 . 1 134 89 14 HIS CA C 56.813 . 1 135 89 14 HIS CB C 29.306 . 1 136 89 14 HIS N N 118.285 . 1 137 90 15 THR H H 6.580 . 1 138 90 15 THR HA H 4.449 . 1 139 90 15 THR HB H 4.312 . 1 140 90 15 THR HG2 H 1.062 . 1 141 90 15 THR C C 176.027 . 1 142 90 15 THR CA C 60.832 . 1 143 90 15 THR CB C 70.865 . 1 144 90 15 THR CG2 C 21.300 . 1 145 90 15 THR N N 105.838 . 1 146 91 16 GLY H H 8.118 . 1 147 91 16 GLY HA2 H 3.441 . 2 148 91 16 GLY HA3 H 4.121 . 2 149 91 16 GLY C C 173.576 . 1 150 91 16 GLY CA C 45.465 . 1 151 91 16 GLY N N 112.580 . 1 152 92 17 GLU H H 7.558 . 1 153 92 17 GLU HA H 4.164 . 1 154 92 17 GLU HB2 H 2.033 . 2 155 92 17 GLU HB3 H 2.201 . 2 156 92 17 GLU HG2 H 2.362 . 2 157 92 17 GLU HG3 H 2.362 . 2 158 92 17 GLU C C 174.703 . 1 159 92 17 GLU CA C 57.366 . 1 160 92 17 GLU CB C 32.374 . 1 161 92 17 GLU CG C 37.058 . 1 162 92 17 GLU N N 121.238 . 1 163 93 18 VAL H H 8.448 . 1 164 93 18 VAL HA H 5.376 . 1 165 93 18 VAL HB H 1.930 . 1 166 93 18 VAL HG1 H 0.859 . 2 167 93 18 VAL HG2 H 0.926 . 2 168 93 18 VAL C C 176.758 . 1 169 93 18 VAL CA C 60.860 . 1 170 93 18 VAL CB C 34.620 . 1 171 93 18 VAL CG1 C 21.421 . 1 172 93 18 VAL CG2 C 21.421 . 1 173 93 18 VAL N N 123.143 . 1 174 94 19 ILE H H 8.906 . 1 175 94 19 ILE HA H 4.721 . 1 176 94 19 ILE HB H 1.452 . 1 177 94 19 ILE HG12 H 0.948 . 2 178 94 19 ILE HG13 H 1.111 . 2 179 94 19 ILE HG2 H 0.525 . 1 180 94 19 ILE HD1 H -0.237 . 1 181 94 19 ILE C C 174.281 . 1 182 94 19 ILE CA C 59.235 . 1 183 94 19 ILE CB C 41.899 . 1 184 94 19 ILE CG1 C 26.446 . 1 185 94 19 ILE CG2 C 17.432 . 1 186 94 19 ILE CD1 C 12.647 . 1 187 94 19 ILE N N 123.123 . 1 188 95 20 GLU H H 8.562 . 1 189 95 20 GLU HA H 5.387 . 1 190 95 20 GLU HB2 H 1.953 . 2 191 95 20 GLU HB3 H 1.953 . 2 192 95 20 GLU HG2 H 2.094 . 2 193 95 20 GLU HG3 H 2.243 . 2 194 95 20 GLU C C 175.971 . 1 195 95 20 GLU CA C 54.679 . 1 196 95 20 GLU CB C 32.274 . 1 197 95 20 GLU CG C 37.134 . 1 198 95 20 GLU N N 124.172 . 1 199 96 21 THR H H 8.880 . 1 200 96 21 THR HA H 4.803 . 1 201 96 21 THR HB H 4.249 . 1 202 96 21 THR HG2 H 1.058 . 1 203 96 21 THR C C 173.196 . 1 204 96 21 THR CA C 60.160 . 1 205 96 21 THR CB C 69.962 . 1 206 96 21 THR CG2 C 20.830 . 1 207 96 21 THR N N 115.945 . 1 208 97 22 LYS H H 8.791 . 1 209 97 22 LYS HA H 4.717 . 1 210 97 22 LYS HB2 H 1.812 . 2 211 97 22 LYS HB3 H 1.935 . 2 212 97 22 LYS HG2 H 1.412 . 2 213 97 22 LYS HG3 H 1.466 . 2 214 97 22 LYS HD2 H 1.693 . 2 215 97 22 LYS HD3 H 1.693 . 2 216 97 22 LYS HE2 H 2.987 . 2 217 97 22 LYS HE3 H 2.987 . 2 218 97 22 LYS C C 176.865 . 1 219 97 22 LYS CA C 56.481 . 1 220 97 22 LYS CB C 33.226 . 1 221 97 22 LYS CG C 25.249 . 1 222 97 22 LYS CD C 29.390 . 1 223 97 22 LYS CE C 42.129 . 1 224 97 22 LYS N N 125.018 . 1 225 98 23 GLY H H 8.563 . 1 226 98 23 GLY HA2 H 3.946 . 2 227 98 23 GLY HA3 H 4.214 . 2 228 98 23 GLY C C 174.664 . 1 229 98 23 GLY CA C 45.314 . 1 230 98 23 GLY N N 110.685 . 1 231 99 24 GLY H H 8.448 . 1 232 99 24 GLY HA2 H 3.969 . 2 233 99 24 GLY HA3 H 3.969 . 2 234 99 24 GLY C C 174.357 . 1 235 99 24 GLY CA C 45.323 . 1 236 99 24 GLY N N 108.582 . 1 237 100 25 ASN H H 8.434 . 1 238 100 25 ASN HA H 4.722 . 1 239 100 25 ASN HB2 H 2.725 . 2 240 100 25 ASN HB3 H 2.855 . 2 241 100 25 ASN HD21 H 6.948 . 2 242 100 25 ASN HD22 H 7.673 . 2 243 100 25 ASN C C 174.556 . 1 244 100 25 ASN CA C 52.964 . 1 245 100 25 ASN CB C 38.521 . 1 246 100 25 ASN N N 119.762 . 1 247 100 25 ASN ND2 N 113.883 . 1 248 101 26 HIS H H 7.876 . 1 249 101 26 HIS HA H 4.326 . 1 250 101 26 HIS HB2 H 2.815 . 2 251 101 26 HIS HB3 H 3.041 . 2 252 101 26 HIS HD2 H 7.227 . 1 253 101 26 HIS HE1 H 7.665 . 1 254 101 26 HIS C C 176.443 . 1 255 101 26 HIS CA C 57.774 . 1 256 101 26 HIS CB C 32.692 . 1 257 101 26 HIS CD2 C 118.839 . 1 258 101 26 HIS CE1 C 138.526 . 1 259 101 26 HIS N N 123.978 . 1 260 102 27 LYS H H 8.653 . 1 261 102 27 LYS HA H 3.891 . 1 262 102 27 LYS HB2 H 1.740 . 2 263 102 27 LYS HB3 H 1.814 . 2 264 102 27 LYS HG2 H 1.318 . 2 265 102 27 LYS HG3 H 1.425 . 2 266 102 27 LYS HD2 H 1.648 . 2 267 102 27 LYS HD3 H 1.648 . 2 268 102 27 LYS HE2 H 2.969 . 2 269 102 27 LYS HE3 H 2.969 . 2 270 102 27 LYS C C 178.607 . 1 271 102 27 LYS CA C 60.396 . 1 272 102 27 LYS CB C 32.652 . 1 273 102 27 LYS CG C 24.647 . 1 274 102 27 LYS CD C 29.317 . 1 275 102 27 LYS CE C 42.063 . 1 276 102 27 LYS N N 128.495 . 1 277 103 28 THR H H 9.160 . 1 278 103 28 THR HA H 3.863 . 1 279 103 28 THR HB H 3.676 . 1 280 103 28 THR HG2 H 0.551 . 1 281 103 28 THR C C 175.324 . 1 282 103 28 THR CA C 66.068 . 1 283 103 28 THR CB C 67.815 . 1 284 103 28 THR CG2 C 22.457 . 1 285 103 28 THR N N 119.551 . 1 286 104 29 LEU H H 7.367 . 1 287 104 29 LEU HA H 3.388 . 1 288 104 29 LEU HB2 H 1.160 . 2 289 104 29 LEU HB3 H 1.599 . 2 290 104 29 LEU HG H 1.114 . 1 291 104 29 LEU HD1 H 0.334 . 2 292 104 29 LEU HD2 H 0.130 . 2 293 104 29 LEU C C 178.813 . 1 294 104 29 LEU CA C 57.818 . 1 295 104 29 LEU CB C 41.881 . 1 296 104 29 LEU CG C 26.543 . 1 297 104 29 LEU CD1 C 24.414 . 1 298 104 29 LEU CD2 C 23.455 . 1 299 104 29 LEU N N 122.074 . 1 300 105 30 LYS H H 7.849 . 1 301 105 30 LYS HA H 3.849 . 1 302 105 30 LYS HB2 H 1.901 . 2 303 105 30 LYS HB3 H 1.901 . 2 304 105 30 LYS HG2 H 1.394 . 2 305 105 30 LYS HG3 H 1.593 . 2 306 105 30 LYS HD2 H 1.657 . 2 307 105 30 LYS HD3 H 1.657 . 2 308 105 30 LYS HE2 H 2.748 . 2 309 105 30 LYS HE3 H 2.972 . 2 310 105 30 LYS C C 179.817 . 1 311 105 30 LYS CA C 60.391 . 1 312 105 30 LYS CB C 32.261 . 1 313 105 30 LYS CG C 25.381 . 1 314 105 30 LYS CD C 29.527 . 1 315 105 30 LYS CE C 42.091 . 1 316 105 30 LYS N N 117.865 . 1 317 106 31 GLU H H 7.648 . 1 318 106 31 GLU HA H 4.162 . 1 319 106 31 GLU HB2 H 2.242 . 2 320 106 31 GLU HB3 H 2.446 . 2 321 106 31 GLU HG2 H 2.325 . 2 322 106 31 GLU HG3 H 2.558 . 2 323 106 31 GLU C C 180.218 . 1 324 106 31 GLU CA C 59.431 . 1 325 106 31 GLU CB C 29.164 . 1 326 106 31 GLU CG C 36.330 . 1 327 106 31 GLU N N 121.870 . 1 328 107 32 TRP H H 8.982 . 1 329 107 32 TRP HA H 5.116 . 1 330 107 32 TRP HB2 H 3.631 . 2 331 107 32 TRP HB3 H 3.631 . 2 332 107 32 TRP HD1 H 7.477 . 1 333 107 32 TRP HE1 H 10.594 . 1 334 107 32 TRP HZ2 H 7.430 . 1 335 107 32 TRP HH2 H 7.045 . 1 336 107 32 TRP C C 179.165 . 1 337 107 32 TRP CA C 58.579 . 1 338 107 32 TRP CB C 29.541 . 1 339 107 32 TRP CD1 C 125.291 . 1 340 107 32 TRP CZ2 C 115.339 . 1 341 107 32 TRP CH2 C 125.619 . 1 342 107 32 TRP N N 121.657 . 1 343 107 32 TRP NE1 N 130.584 . 1 344 108 33 LYS H H 8.818 . 1 345 108 33 LYS HA H 3.713 . 1 346 108 33 LYS HB2 H 1.695 . 2 347 108 33 LYS HB3 H 1.956 . 2 348 108 33 LYS HG2 H 1.071 . 2 349 108 33 LYS HG3 H 1.876 . 2 350 108 33 LYS HD2 H 1.603 . 2 351 108 33 LYS HD3 H 1.603 . 2 352 108 33 LYS HE2 H 2.894 . 2 353 108 33 LYS HE3 H 2.609 . 2 354 108 33 LYS C C 178.751 . 1 355 108 33 LYS CA C 60.859 . 1 356 108 33 LYS CB C 32.750 . 1 357 108 33 LYS CG C 28.193 . 1 358 108 33 LYS CD C 30.022 . 1 359 108 33 LYS CE C 42.121 . 1 360 108 33 LYS N N 120.169 . 1 361 109 34 ALA H H 7.837 . 1 362 109 34 ALA HA H 4.149 . 1 363 109 34 ALA HB H 1.514 . 1 364 109 34 ALA C C 178.566 . 1 365 109 34 ALA CA C 54.564 . 1 366 109 34 ALA CB C 18.198 . 1 367 109 34 ALA N N 121.907 . 1 368 110 35 LYS H H 7.507 . 1 369 110 35 LYS HA H 3.986 . 1 370 110 35 LYS HB2 H 1.113 . 2 371 110 35 LYS HB3 H 1.452 . 2 372 110 35 LYS HG2 H -0.002 . 2 373 110 35 LYS HG3 H 0.665 . 2 374 110 35 LYS HD2 H 0.858 . 2 375 110 35 LYS HD3 H 1.160 . 2 376 110 35 LYS HE2 H 2.420 . 2 377 110 35 LYS HE3 H 2.539 . 2 378 110 35 LYS C C 177.690 . 1 379 110 35 LYS CA C 58.485 . 1 380 110 35 LYS CB C 33.449 . 1 381 110 35 LYS CG C 24.405 . 1 382 110 35 LYS CD C 28.711 . 1 383 110 35 LYS CE C 42.029 . 1 384 110 35 LYS N N 117.920 . 1 385 111 36 TRP H H 8.664 . 1 386 111 36 TRP HB2 H 2.970 . 2 387 111 36 TRP HB3 H 3.502 . 2 388 111 36 TRP HD1 H 7.391 . 1 389 111 36 TRP HE1 H 10.102 . 1 390 111 36 TRP HE3 H 8.041 . 1 391 111 36 TRP HZ2 H 7.213 . 1 392 111 36 TRP HZ3 H 6.921 . 1 393 111 36 TRP HH2 H 6.994 . 1 394 111 36 TRP C C 176.424 . 1 395 111 36 TRP CB C 30.375 . 1 396 111 36 TRP CD1 C 127.697 . 1 397 111 36 TRP CE3 C 121.135 . 1 398 111 36 TRP CZ2 C 114.547 . 1 399 111 36 TRP CZ3 C 121.573 . 1 400 111 36 TRP CH2 C 123.760 . 1 401 111 36 TRP N N 116.600 . 1 402 111 36 TRP NE1 N 131.500 . 1 403 112 37 GLY H H 7.520 . 1 404 112 37 GLY HA2 H 4.245 . 2 405 112 37 GLY HA3 H 4.575 . 2 406 112 37 GLY CA C 43.957 . 1 407 112 37 GLY N N 111.111 . 1 408 113 38 PRO HA H 3.970 . 1 409 113 38 PRO HB2 H 2.090 . 2 410 113 38 PRO HB3 H 2.289 . 2 411 113 38 PRO HG2 H 2.025 . 2 412 113 38 PRO HG3 H 2.213 . 2 413 113 38 PRO HD2 H 3.780 . 2 414 113 38 PRO HD3 H 3.905 . 2 415 113 38 PRO C C 178.341 . 1 416 113 38 PRO CA C 65.860 . 1 417 113 38 PRO CB C 32.106 . 1 418 113 38 PRO CG C 27.813 . 1 419 113 38 PRO CD C 50.583 . 1 420 114 39 GLU H H 8.440 . 1 421 114 39 GLU HA H 3.955 . 1 422 114 39 GLU HB2 H 1.968 . 2 423 114 39 GLU HB3 H 2.037 . 2 424 114 39 GLU HG2 H 2.291 . 2 425 114 39 GLU HG3 H 2.358 . 2 426 114 39 GLU C C 179.645 . 1 427 114 39 GLU CA C 59.912 . 1 428 114 39 GLU CB C 28.713 . 1 429 114 39 GLU CG C 36.964 . 1 430 114 39 GLU N N 118.156 . 1 431 115 40 ALA H H 8.156 . 1 432 115 40 ALA HA H 3.933 . 1 433 115 40 ALA HB H 1.357 . 1 434 115 40 ALA C C 179.579 . 1 435 115 40 ALA CA C 54.530 . 1 436 115 40 ALA CB C 17.863 . 1 437 115 40 ALA N N 123.599 . 1 438 116 41 VAL H H 7.088 . 1 439 116 41 VAL HA H 1.925 . 1 440 116 41 VAL HB H 1.645 . 1 441 116 41 VAL HG1 H 0.529 . 2 442 116 41 VAL HG2 H 0.836 . 2 443 116 41 VAL C C 178.521 . 1 444 116 41 VAL CA C 64.945 . 1 445 116 41 VAL CB C 31.321 . 1 446 116 41 VAL CG1 C 23.409 . 1 447 116 41 VAL CG2 C 22.512 . 1 448 116 41 VAL N N 116.701 . 1 449 117 42 GLU H H 7.863 . 1 450 117 42 GLU HA H 4.435 . 1 451 117 42 GLU HB2 H 1.998 . 2 452 117 42 GLU HB3 H 2.132 . 2 453 117 42 GLU HG2 H 2.417 . 2 454 117 42 GLU HG3 H 2.417 . 2 455 117 42 GLU C C 179.423 . 1 456 117 42 GLU CA C 58.707 . 1 457 117 42 GLU CB C 28.664 . 1 458 117 42 GLU CG C 35.993 . 1 459 117 42 GLU N N 116.601 . 1 460 118 43 SER H H 7.570 . 1 461 118 43 SER HA H 4.539 . 1 462 118 43 SER HB2 H 4.033 . 2 463 118 43 SER HB3 H 4.235 . 2 464 118 43 SER C C 175.218 . 1 465 118 43 SER CA C 60.573 . 1 466 118 43 SER CB C 63.655 . 1 467 118 43 SER N N 116.178 . 1 468 119 44 TRP H H 7.927 . 1 469 119 44 TRP HA H 5.021 . 1 470 119 44 TRP HB2 H 3.754 . 2 471 119 44 TRP HB3 H 3.971 . 2 472 119 44 TRP HD1 H 6.870 . 1 473 119 44 TRP HE1 H 9.880 . 1 474 119 44 TRP HE3 H 7.575 . 1 475 119 44 TRP HZ2 H 7.012 . 1 476 119 44 TRP HZ3 H 6.297 . 1 477 119 44 TRP HH2 H 6.159 . 1 478 119 44 TRP C C 176.759 . 1 479 119 44 TRP CA C 54.810 . 1 480 119 44 TRP CB C 28.687 . 1 481 119 44 TRP CD1 C 125.182 . 1 482 119 44 TRP CE3 C 120.698 . 1 483 119 44 TRP CZ2 C 113.590 . 1 484 119 44 TRP CZ3 C 121.026 . 1 485 119 44 TRP CH2 C 124.088 . 1 486 119 44 TRP N N 124.614 . 1 487 119 44 TRP NE1 N 128.612 . 1 488 120 45 ALA H H 7.304 . 1 489 120 45 ALA HA H 4.761 . 1 490 120 45 ALA HB H 0.866 . 1 491 120 45 ALA C C 178.400 . 1 492 120 45 ALA CA C 51.775 . 1 493 120 45 ALA CB C 19.824 . 1 494 120 45 ALA N N 122.821 . 1 495 121 46 THR H H 8.689 . 1 496 121 46 THR HA H 4.395 . 1 497 121 46 THR HB H 4.051 . 1 498 121 46 THR HG2 H 1.159 . 1 499 121 46 THR C C 173.569 . 1 500 121 46 THR CA C 61.393 . 1 501 121 46 THR CB C 71.097 . 1 502 121 46 THR CG2 C 21.483 . 1 503 121 46 THR N N 116.811 . 1 504 122 47 LEU H H 8.486 . 1 505 122 47 LEU HA H 4.541 . 1 506 122 47 LEU HB2 H 1.511 . 2 507 122 47 LEU HB3 H 1.567 . 2 508 122 47 LEU HG H 1.575 . 1 509 122 47 LEU HD1 H 0.785 . 2 510 122 47 LEU HD2 H 0.844 . 2 511 122 47 LEU C C 176.974 . 1 512 122 47 LEU CA C 55.013 . 1 513 122 47 LEU CB C 42.365 . 1 514 122 47 LEU CG C 27.029 . 1 515 122 47 LEU CD1 C 24.128 . 1 516 122 47 LEU CD2 C 24.704 . 1 517 122 47 LEU N N 125.883 . 1 518 123 48 LEU H H 8.409 . 1 519 123 48 LEU HA H 4.361 . 1 520 123 48 LEU HB2 H 1.516 . 2 521 123 48 LEU HB3 H 1.568 . 2 522 123 48 LEU HG H 1.518 . 1 523 123 48 LEU HD1 H 0.761 . 2 524 123 48 LEU HD2 H 0.802 . 2 525 123 48 LEU C C 177.665 . 1 526 123 48 LEU CA C 55.096 . 1 527 123 48 LEU CB C 42.523 . 1 528 123 48 LEU CG C 27.023 . 1 529 123 48 LEU CD1 C 23.426 . 1 530 123 48 LEU CD2 C 25.117 . 1 531 123 48 LEU N N 125.350 . 1 532 124 49 GLY H H 8.461 . 1 533 124 49 GLY HA2 H 3.918 . 2 534 124 49 GLY HA3 H 3.918 . 2 535 124 49 GLY C C 173.812 . 1 536 124 49 GLY CA C 45.300 . 1 537 124 49 GLY N N 110.271 . 1 538 125 50 HIS H H 8.295 . 1 539 125 50 HIS HA H 4.596 . 1 540 125 50 HIS HB2 H 3.008 . 2 541 125 50 HIS HB3 H 3.085 . 2 542 125 50 HIS CA C 55.994 . 1 543 125 50 HIS CB C 30.072 . 1 544 125 50 HIS N N 119.498 . 1 stop_ save_