data_18316 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the C-terminal domain of the MgtC protein from Mycobacterium tuberculosis ; _BMRB_accession_number 18316 _BMRB_flat_file_name bmr18316.str _Entry_type original _Submission_date 2012-03-07 _Accession_date 2012-03-07 _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 Yang Martin . . 2 Yang Yishan . . 3 Labesse Gilles . . 4 Blanc-Potard Anne . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 "13C chemical shifts" 264 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-12 update BMRB 'update entry citation' 2012-04-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal domain of the virulence factor MgtC is a divergent ACT domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22984256 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Yinshan . . 2 Labesse Gilles . . 3 Carrere-Kremer Severine . . 4 Esteves Kevin . . 5 Kremer Laurent . . 6 Cohen-Gonsaud Martin . . 7 Blanc-Potard Anne-Beatrice . . stop_ _Journal_abbreviation 'J. Bacteriol.' _Journal_name_full 'Journal of bacteriology' _Journal_volume 194 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6255 _Page_last 6263 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of the MgtC protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminal domain of the MgtC protein' $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10414.866 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; VEDEGLQPYQVRVICRPKAE TYVRAHIVQRTSSNDITLRG IRTGPAGDDNITLTAHLLMV GHTPAKLERLVAELSLQPGV YAVHWYAGEHAQAE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 141 VAL 2 142 GLU 3 143 ASP 4 144 GLU 5 145 GLY 6 146 LEU 7 147 GLN 8 148 PRO 9 149 TYR 10 150 GLN 11 151 VAL 12 152 ARG 13 153 VAL 14 154 ILE 15 155 CYS 16 156 ARG 17 157 PRO 18 158 LYS 19 159 ALA 20 160 GLU 21 161 THR 22 162 TYR 23 163 VAL 24 164 ARG 25 165 ALA 26 166 HIS 27 167 ILE 28 168 VAL 29 169 GLN 30 170 ARG 31 171 THR 32 172 SER 33 173 SER 34 174 ASN 35 175 ASP 36 176 ILE 37 177 THR 38 178 LEU 39 179 ARG 40 180 GLY 41 181 ILE 42 182 ARG 43 183 THR 44 184 GLY 45 185 PRO 46 186 ALA 47 187 GLY 48 188 ASP 49 189 ASP 50 190 ASN 51 191 ILE 52 192 THR 53 193 LEU 54 194 THR 55 195 ALA 56 196 HIS 57 197 LEU 58 198 LEU 59 199 MET 60 200 VAL 61 201 GLY 62 202 HIS 63 203 THR 64 204 PRO 65 205 ALA 66 206 LYS 67 207 LEU 68 208 GLU 69 209 ARG 70 210 LEU 71 211 VAL 72 212 ALA 73 213 GLU 74 214 LEU 75 215 SER 76 216 LEU 77 217 GLN 78 218 PRO 79 219 GLY 80 220 VAL 81 221 TYR 82 222 ALA 83 223 VAL 84 224 HIS 85 225 TRP 86 226 TYR 87 227 ALA 88 228 GLY 89 229 GLU 90 230 HIS 91 231 ALA 92 232 GLN 93 233 ALA 94 234 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LQJ "Solution Structure Of The C-Terminal Domain Of The Mgtc Protein From Mycobacterium Tuberculosis" 100.00 94 100.00 100.00 2.65e-61 DBJ BAH26116 "putative Mg2+ transport P-type ATPase C [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 234 100.00 100.00 1.04e-60 DBJ BAL65794 "Mg2+ transport P-type ATPase C [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 202 98.94 98.94 4.96e-60 DBJ BAQ05835 "Mg2+ transport P-type ATPase C [Mycobacterium tuberculosis str. Kurono]" 100.00 234 100.00 100.00 1.04e-60 DBJ GAA45520 "Mg2+ transport P-type ATPase C [Mycobacterium tuberculosis NCGM2209]" 100.00 234 100.00 100.00 1.04e-60 EMBL CAL71832 "Possible Mg2+ transport P-type atpase C mgtC [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 234 100.00 100.00 1.04e-60 EMBL CCC26903 "putative Mg2+ transport P-type ATPase C MGTC [Mycobacterium africanum GM041182]" 100.00 234 100.00 100.00 1.14e-60 EMBL CCC44159 "putative Mg2+ transport P-type ATPase C MGTC [Mycobacterium canettii CIPT 140010059]" 100.00 234 100.00 100.00 1.04e-60 EMBL CCC64414 "possible Mg2+ transport P-type atpase C mgtC [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 234 100.00 100.00 1.04e-60 EMBL CCE37295 "mgtC [Mycobacterium tuberculosis UT205]" 100.00 234 100.00 100.00 1.04e-60 GB AAK46132 "Mg2+ transport protein [Mycobacterium tuberculosis CDC1551]" 100.00 234 100.00 100.00 1.04e-60 GB ABQ73578 "Mg2+ transport P-type ATPase C [Mycobacterium tuberculosis H37Ra]" 100.00 234 100.00 100.00 1.04e-60 GB ABR06176 "Mg2+ transport P-type ATPase C mgtC [Mycobacterium tuberculosis F11]" 100.00 234 100.00 100.00 1.04e-60 GB ACT25251 "Mg2+ transport ATPase C mgtC [Mycobacterium tuberculosis KZN 1435]" 100.00 234 100.00 100.00 1.04e-60 GB AEB04323 "Mg2+ transport ATPase C mgtC [Mycobacterium tuberculosis KZN 4207]" 100.00 234 100.00 100.00 1.04e-60 REF NP_216327 "Mg2+ transport P-type ATPase MgtC [Mycobacterium tuberculosis H37Rv]" 100.00 234 100.00 100.00 1.04e-60 REF NP_855493 "Mg2+ transport P-type ATPase C MgtC [Mycobacterium bovis AF2122/97]" 100.00 234 100.00 100.00 1.04e-60 REF WP_003409190 "Mg2+ transport P-type ATPase C [Mycobacterium orygis]" 100.00 234 98.94 98.94 1.06e-59 REF WP_003899032 "MULTISPECIES: methyltransferase [Mycobacterium]" 100.00 234 100.00 100.00 1.04e-60 REF WP_003900414 "methyltransferase [Mycobacterium tuberculosis]" 100.00 234 98.94 98.94 1.26e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic _Details $entity 'High GC Gram +' 1773 Bacteria . Mycobacterium tuberculosis H37rv Rv1811 'C-terminal domain' 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 'recombinant technology' . Escherichia coli . pET-15b-TEV 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 $entity 0.3 mM '[U-100% 15N]' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.3 mM '[U-100% 13C; U-100% 15N]' H20 90 % 'natural abundance' D20 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _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' 0.11 . M pH 4.6 . pH pressure 1 . atm temperature 293 . 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 . indirect . . . . DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 . indirect . . . . 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-1H NOESY' '2D 1H-1H TOCSY' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C-terminal domain of the MgtC 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 1 141 1 VAL H H 8.284 0.01 1 2 141 1 VAL HA H 4.106 0.01 1 3 141 1 VAL C C 176.50 0.01 1 4 141 1 VAL CA C 62.85 0.01 1 5 141 1 VAL CB C 32.29 0.01 1 6 141 1 VAL N N 121.37 0.01 1 7 142 2 GLU H H 8.483 0.01 1 8 142 2 GLU HA H 4.259 0.01 1 9 142 2 GLU C C 176.32 0.01 1 10 142 2 GLU CA C 56.90 0.01 1 11 142 2 GLU CB C 29.66 0.01 1 12 142 2 GLU N N 123.19 0.01 1 13 143 3 ASP H H 8.239 0.01 1 14 143 3 ASP HA H 4.626 0.01 1 15 143 3 ASP C C 176.24 0.01 1 16 143 3 ASP CA C 54.51 0.01 1 17 143 3 ASP CB C 29.68 0.01 1 18 143 3 ASP N N 120.72 0.01 1 19 144 4 GLU H H 8.246 0.01 1 20 144 4 GLU HA H 4.316 0.01 1 21 144 4 GLU C C 176.72 0.01 1 22 144 4 GLU CA C 56.61 0.01 1 23 144 4 GLU CB C 40.99 0.01 1 24 144 4 GLU N N 120.38 0.01 1 25 145 5 GLY H H 8.398 0.01 1 26 145 5 GLY HA2 H 4.030 0.01 2 27 145 5 GLY HA3 H 3.912 0.01 2 28 145 5 GLY C C 173.96 0.01 1 29 145 5 GLY CA C 45.17 0.01 1 30 145 5 GLY N N 108.67 0.01 1 31 146 6 LEU H H 8.114 0.01 1 32 146 6 LEU HA H 4.363 0.01 1 33 146 6 LEU C C 176.74 0.01 1 34 146 6 LEU CA C 55.13 0.01 1 35 146 6 LEU CB C 43.17 0.01 1 36 146 6 LEU N N 121.37 0.01 1 37 147 7 GLN H H 8.937 0.01 1 38 147 7 GLN HA H 4.888 0.01 1 39 147 7 GLN CA C 52.27 0.01 1 40 147 7 GLN N N 122.48 0.01 1 41 148 8 PRO HA H 5.426 0.01 1 42 148 8 PRO C C 177.00 0.01 1 43 148 8 PRO CA C 61.94 0.01 1 44 148 8 PRO CB C 33.00 0.01 1 45 149 9 TYR H H 8.879 0.01 1 46 149 9 TYR HA H 5.207 0.01 1 47 149 9 TYR C C 174.46 0.01 1 48 149 9 TYR CA C 57.59 0.01 1 49 149 9 TYR CB C 44.73 0.01 1 50 149 9 TYR N N 119.56 0.01 1 51 150 10 GLN H H 9.360 0.01 1 52 150 10 GLN HA H 5.581 0.01 1 53 150 10 GLN C C 175.60 0.01 1 54 150 10 GLN CA C 54.00 0.01 1 55 150 10 GLN CB C 32.83 0.01 1 56 150 10 GLN N N 117.88 0.01 1 57 151 11 VAL H H 8.704 0.01 1 58 151 11 VAL HA H 4.899 0.01 1 59 151 11 VAL C C 173.76 0.01 1 60 151 11 VAL CA C 61.25 0.01 1 61 151 11 VAL CB C 34.91 0.01 1 62 151 11 VAL N N 120.87 0.01 1 63 152 12 ARG H H 9.281 0.01 1 64 152 12 ARG HA H 5.507 0.01 1 65 152 12 ARG C C 174.68 0.01 1 66 152 12 ARG CA C 54.85 0.01 1 67 152 12 ARG CB C 33.54 0.01 1 68 152 12 ARG N N 127.57 0.01 1 69 153 13 VAL H H 9.732 0.01 1 70 153 13 VAL HA H 4.904 0.01 1 71 153 13 VAL C C 174.41 0.01 1 72 153 13 VAL CA C 60.50 0.01 1 73 153 13 VAL CB C 35.10 0.01 1 74 153 13 VAL N N 127.26 0.01 1 75 154 14 ILE H H 8.982 0.01 1 76 154 14 ILE HA H 5.377 0.01 1 77 154 14 ILE C C 176.39 0.01 1 78 154 14 ILE CA C 60.14 0.01 1 79 154 14 ILE CB C 38.29 0.01 1 80 154 14 ILE N N 127.21 0.01 1 81 155 15 CYS H H 9.438 0.01 1 82 155 15 CYS HA H 5.579 0.01 1 83 155 15 CYS C C 171.85 0.01 1 84 155 15 CYS CA C 54.63 0.01 1 85 155 15 CYS CB C 33.50 0.01 1 86 155 15 CYS N N 122.76 0.01 1 87 156 16 ARG H H 8.521 0.01 1 88 156 16 ARG HA H 5.079 0.01 1 89 156 16 ARG CA C 54.05 0.01 1 90 156 16 ARG N N 119.77 0.01 1 91 157 17 PRO HA H 4.238 0.01 1 92 157 17 PRO C C 180.15 0.01 1 93 157 17 PRO CA C 66.52 0.01 1 94 157 17 PRO CB C 31.59 0.01 1 95 158 18 LYS H H 8.496 0.01 1 96 158 18 LYS HA H 4.251 0.01 1 97 158 18 LYS C C 176.92 0.01 1 98 158 18 LYS CA C 58.36 0.01 1 99 158 18 LYS CB C 31.81 0.01 1 100 158 18 LYS N N 115.21 0.01 1 101 159 19 ALA H H 7.910 0.01 1 102 159 19 ALA HA H 4.529 0.01 1 103 159 19 ALA C C 177.55 0.01 1 104 159 19 ALA CA C 52.33 0.01 1 105 159 19 ALA CB C 19.28 0.01 1 106 159 19 ALA N N 120.17 0.01 1 107 160 20 GLU H H 7.554 0.01 1 108 160 20 GLU HA H 3.550 0.01 1 109 160 20 GLU C C 177.56 0.01 1 110 160 20 GLU CA C 61.12 0.01 1 111 160 20 GLU CB C 29.19 0.01 1 112 160 20 GLU N N 119.12 0.01 1 113 161 21 THR H H 8.284 0.01 1 114 161 21 THR HA H 3.984 0.01 1 115 161 21 THR C C 176.51 0.01 1 116 161 21 THR CA C 66.20 0.01 1 117 161 21 THR CB C 68.16 0.01 1 118 161 21 THR N N 111.74 0.01 1 119 162 22 TYR H H 7.338 0.01 1 120 162 22 TYR HA H 4.423 0.01 1 121 162 22 TYR C C 178.82 0.01 1 122 162 22 TYR CA C 60.13 0.01 1 123 162 22 TYR CB C 37.73 0.01 1 124 162 22 TYR N N 121.26 0.01 1 125 163 23 VAL H H 8.410 0.01 1 126 163 23 VAL HA H 3.542 0.01 1 127 163 23 VAL C C 177.95 0.01 1 128 163 23 VAL CA C 67.23 0.01 1 129 163 23 VAL CB C 31.40 0.01 1 130 163 23 VAL N N 122.68 0.01 1 131 164 24 ARG H H 8.606 0.01 1 132 164 24 ARG HA H 3.673 0.01 1 133 164 24 ARG C C 177.49 0.01 1 134 164 24 ARG CA C 60.99 0.01 1 135 164 24 ARG CB C 30.09 0.01 1 136 164 24 ARG N N 118.20 0.01 1 137 165 25 ALA H H 7.788 0.01 1 138 165 25 ALA HA H 4.054 0.01 1 139 165 25 ALA C C 180.37 0.01 1 140 165 25 ALA CA C 55.15 0.01 1 141 165 25 ALA CB C 17.83 0.01 1 142 165 25 ALA N N 118.27 0.01 1 143 166 26 HIS H H 8.191 0.01 1 144 166 26 HIS HA H 4.215 0.01 1 145 166 26 HIS C C 177.16 0.01 1 146 166 26 HIS CA C 59.54 0.01 1 147 166 26 HIS CB C 28.94 0.01 1 148 166 26 HIS N N 116.93 0.01 1 149 167 27 ILE H H 8.237 0.01 1 150 167 27 ILE HA H 3.495 0.01 1 151 167 27 ILE C C 178.68 0.01 1 152 167 27 ILE CA C 66.61 0.01 1 153 167 27 ILE CB C 37.74 0.01 1 154 167 27 ILE N N 118.60 0.01 1 155 168 28 VAL H H 8.589 0.01 1 156 168 28 VAL HA H 3.414 0.01 1 157 168 28 VAL C C 178.45 0.01 1 158 168 28 VAL CA C 67.20 0.01 1 159 168 28 VAL CB C 31.55 0.01 1 160 168 28 VAL N N 121.96 0.01 1 161 169 29 GLN H H 8.228 0.01 1 162 169 29 GLN HA H 4.039 0.01 1 163 169 29 GLN C C 179.24 0.01 1 164 169 29 GLN CA C 59.23 0.01 1 165 169 29 GLN CB C 28.30 0.01 1 166 169 29 GLN N N 118.92 0.01 1 167 170 30 ARG H H 8.017 0.01 1 168 170 30 ARG HA H 4.258 0.01 1 169 170 30 ARG C C 178.03 0.01 1 170 170 30 ARG CA C 56.16 0.01 1 171 170 30 ARG CB C 29.87 0.01 1 172 170 30 ARG N N 116.05 0.01 1 173 171 31 THR H H 7.852 0.01 1 174 171 31 THR HA H 4.416 0.01 1 175 171 31 THR C C 175.26 0.01 1 176 171 31 THR CA C 62.93 0.01 1 177 171 31 THR CB C 68.07 0.01 1 178 171 31 THR N N 108.86 0.01 1 179 172 32 SER H H 7.637 0.01 1 180 172 32 SER HA H 4.579 0.01 1 181 172 32 SER C C 175.71 0.01 1 182 172 32 SER CA C 60.20 0.01 1 183 172 32 SER CB C 63.30 0.01 1 184 172 32 SER N N 116.84 0.01 1 185 173 33 SER H H 7.936 0.01 1 186 173 33 SER HA H 4.537 0.01 1 187 173 33 SER C C 174.41 0.01 1 188 173 33 SER CA C 58.67 0.01 1 189 173 33 SER CB C 63.78 0.01 1 190 173 33 SER N N 115.83 0.01 1 191 174 34 ASN H H 8.113 0.01 1 192 174 34 ASN HA H 4.743 0.01 1 193 174 34 ASN C C 174.43 0.01 1 194 174 34 ASN CA C 54.00 0.01 1 195 174 34 ASN CB C 39.00 0.01 1 196 174 34 ASN N N 117.31 0.01 1 197 175 35 ASP H H 8.358 0.01 1 198 175 35 ASP HA H 4.444 0.01 1 199 175 35 ASP C C 174.88 0.01 1 200 175 35 ASP CA C 55.12 0.01 1 201 175 35 ASP CB C 39.60 0.01 1 202 175 35 ASP N N 116.82 0.01 1 203 176 36 ILE H H 7.715 0.01 1 204 176 36 ILE HA H 4.463 0.01 1 205 176 36 ILE C C 174.70 0.01 1 206 176 36 ILE CA C 60.85 0.01 1 207 176 36 ILE CB C 40.74 0.01 1 208 176 36 ILE N N 118.96 0.01 1 209 177 37 THR H H 8.773 0.01 1 210 177 37 THR HA H 4.482 0.01 1 211 177 37 THR C C 173.04 0.01 1 212 177 37 THR CA C 62.39 0.01 1 213 177 37 THR CB C 70.32 0.01 1 214 177 37 THR N N 122.48 0.01 1 215 178 38 LEU H H 9.067 0.01 1 216 178 38 LEU HA H 4.688 0.01 1 217 178 38 LEU C C 175.97 0.01 1 218 178 38 LEU CA C 54.16 0.01 1 219 178 38 LEU CB C 43.05 0.01 1 220 178 38 LEU N N 129.77 0.01 1 221 179 39 ARG H H 9.187 0.01 1 222 179 39 ARG HA H 4.520 0.01 1 223 179 39 ARG C C 176.52 0.01 1 224 179 39 ARG CA C 55.81 0.01 1 225 179 39 ARG CB C 30.31 0.01 1 226 179 39 ARG N N 127.92 0.01 1 227 180 40 GLY H H 7.287 0.01 1 228 180 40 GLY HA2 H 4.381 0.01 2 229 180 40 GLY HA3 H 3.988 0.01 2 230 180 40 GLY C C 171.37 0.01 1 231 180 40 GLY CA C 45.57 0.01 1 232 180 40 GLY N N 105.03 0.01 1 233 181 41 ILE H H 8.495 0.01 1 234 181 41 ILE HA H 5.115 0.01 1 235 181 41 ILE C C 175.00 0.01 1 236 181 41 ILE CA C 60.62 0.01 1 237 181 41 ILE CB C 40.91 0.01 1 238 181 41 ILE N N 120.34 0.01 1 239 182 42 ARG H H 8.951 0.01 1 240 182 42 ARG HA H 4.949 0.01 1 241 182 42 ARG C C 175.59 0.01 1 242 182 42 ARG CA C 54.06 0.01 1 243 182 42 ARG CB C 33.50 0.01 1 244 182 42 ARG N N 127.70 0.01 1 245 183 43 THR H H 8.849 0.01 1 246 183 43 THR HA H 5.434 0.01 1 247 183 43 THR C C 174.21 0.01 1 248 183 43 THR CA C 60.84 0.01 1 249 183 43 THR CB C 70.71 0.01 1 250 183 43 THR N N 118.88 0.01 1 251 184 44 GLY H H 8.864 0.01 1 252 184 44 GLY HA2 H 4.555 0.01 2 253 184 44 GLY HA3 H 3.985 0.01 2 254 184 44 GLY CA C 44.73 0.01 1 255 184 44 GLY N N 112.68 0.01 1 256 185 45 PRO HA H 4.757 0.01 1 257 185 45 PRO C C 177.18 0.01 1 258 185 45 PRO CA C 63.25 0.01 1 259 185 45 PRO CB C 32.85 0.01 1 260 186 46 ALA H H 8.118 0.01 1 261 186 46 ALA HA H 4.544 0.01 1 262 186 46 ALA C C 176.50 0.01 1 263 186 46 ALA CA C 51.38 0.01 1 264 186 46 ALA CB C 20.99 0.01 1 265 186 46 ALA N N 124.21 0.01 1 266 187 47 GLY H H 8.182 0.01 1 267 187 47 GLY HA2 H 4.030 0.01 2 268 187 47 GLY HA3 H 3.912 0.01 2 269 187 47 GLY C C 173.77 0.01 1 270 187 47 GLY CA C 44.87 0.01 1 271 187 47 GLY N N 107.61 0.01 1 272 188 48 ASP H H 8.620 0.01 1 273 188 48 ASP HA H 4.346 0.01 1 274 188 48 ASP C C 175.14 0.01 1 275 188 48 ASP CA C 55.30 0.01 1 276 188 48 ASP CB C 39.47 0.01 1 277 188 48 ASP N N 118.80 0.01 1 278 189 49 ASP H H 8.492 0.01 1 279 189 49 ASP HA H 4.514 0.01 1 280 189 49 ASP C C 175.26 0.01 1 281 189 49 ASP CA C 55.10 0.01 1 282 189 49 ASP CB C 39.71 0.01 1 283 189 49 ASP N N 113.46 0.01 1 284 190 50 ASN H H 7.524 0.01 1 285 190 50 ASN HA H 5.260 0.01 1 286 190 50 ASN C C 174.27 0.01 1 287 190 50 ASN CA C 52.78 0.01 1 288 190 50 ASN CB C 40.65 0.01 1 289 190 50 ASN N N 115.84 0.01 1 290 191 51 ILE H H 9.056 0.01 1 291 191 51 ILE HA H 4.904 0.01 1 292 191 51 ILE C C 174.74 0.01 1 293 191 51 ILE CA C 59.94 0.01 1 294 191 51 ILE CB C 41.75 0.01 1 295 191 51 ILE N N 114.38 0.01 1 296 192 52 THR H H 8.871 0.01 1 297 192 52 THR HA H 5.296 0.01 1 298 192 52 THR C C 174.22 0.01 1 299 192 52 THR CA C 60.46 0.01 1 300 192 52 THR CB C 70.33 0.01 1 301 192 52 THR N N 115.43 0.01 1 302 193 53 LEU H H 9.609 0.01 1 303 193 53 LEU HA H 5.154 0.01 1 304 193 53 LEU C C 175.57 0.01 1 305 193 53 LEU CA C 53.97 0.01 1 306 193 53 LEU CB C 44.71 0.01 1 307 193 53 LEU N N 128.46 0.01 1 308 194 54 THR H H 8.175 0.01 1 309 194 54 THR HA H 5.274 0.01 1 310 194 54 THR C C 173.43 0.01 1 311 194 54 THR CA C 61.53 0.01 1 312 194 54 THR CB C 69.80 0.01 1 313 194 54 THR N N 120.74 0.01 1 314 195 55 ALA H H 9.633 0.01 1 315 195 55 ALA HA H 5.227 0.01 1 316 195 55 ALA C C 175.32 0.01 1 317 195 55 ALA CA C 49.70 0.01 1 318 195 55 ALA CB C 20.67 0.01 1 319 195 55 ALA N N 129.70 0.01 1 320 196 56 HIS H H 8.891 0.01 1 321 196 56 HIS HA H 4.950 0.01 1 322 196 56 HIS C C 173.45 0.01 1 323 196 56 HIS CA C 55.66 0.01 1 324 196 56 HIS CB C 29.66 0.01 1 325 196 56 HIS N N 122.93 0.01 1 326 197 57 LEU H H 9.258 0.01 1 327 197 57 LEU HA H 5.549 0.01 1 328 197 57 LEU C C 176.56 0.01 1 329 197 57 LEU CA C 53.27 0.01 1 330 197 57 LEU CB C 45.50 0.01 1 331 197 57 LEU N N 124.65 0.01 1 332 198 58 LEU H H 8.975 0.01 1 333 198 58 LEU HA H 5.368 0.01 1 334 198 58 LEU C C 175.49 0.01 1 335 198 58 LEU CA C 54.16 0.01 1 336 198 58 LEU CB C 46.13 0.01 1 337 198 58 LEU N N 121.81 0.01 1 338 199 59 MET H H 9.110 0.01 1 339 199 59 MET HA H 5.050 0.01 1 340 199 59 MET C C 174.66 0.01 1 341 199 59 MET CA C 54.74 0.01 1 342 199 59 MET CB C 37.69 0.01 1 343 199 59 MET N N 120.00 0.01 1 344 200 60 VAL H H 8.613 0.01 1 345 200 60 VAL HA H 4.246 0.01 1 346 200 60 VAL C C 176.67 0.01 1 347 200 60 VAL CA C 62.86 0.01 1 348 200 60 VAL CB C 32.23 0.01 1 349 200 60 VAL N N 123.60 0.01 1 350 201 61 GLY H H 8.492 0.01 1 351 201 61 GLY HA2 H 4.165 0.01 2 352 201 61 GLY HA3 H 3.891 0.01 2 353 201 61 GLY C C 173.33 0.01 1 354 201 61 GLY CA C 44.91 0.01 1 355 201 61 GLY N N 113.46 0.01 1 356 202 62 HIS H H 8.614 0.01 1 357 202 62 HIS HA H 4.927 0.01 1 358 202 62 HIS C C 174.41 0.01 1 359 202 62 HIS CA C 55.19 0.01 1 360 202 62 HIS CB C 28.71 0.01 1 361 202 62 HIS N N 116.80 0.01 1 362 203 63 THR H H 7.996 0.01 1 363 203 63 THR HA H 4.736 0.01 1 364 203 63 THR CA C 58.49 0.01 1 365 203 63 THR N N 113.64 0.01 1 366 204 64 PRO HA H 3.913 0.01 1 367 204 64 PRO C C 177.02 0.01 1 368 204 64 PRO CA C 63.92 0.01 1 369 204 64 PRO CB C 32.91 0.01 1 370 205 65 ALA H H 8.051 0.01 1 371 205 65 ALA HA H 4.054 0.01 1 372 205 65 ALA C C 180.11 0.01 1 373 205 65 ALA CA C 55.77 0.01 1 374 205 65 ALA CB C 18.50 0.01 1 375 205 65 ALA N N 123.72 0.01 1 376 206 66 LYS H H 8.194 0.01 1 377 206 66 LYS HA H 3.891 0.01 1 378 206 66 LYS C C 179.17 0.01 1 379 206 66 LYS CA C 59.54 0.01 1 380 206 66 LYS CB C 32.90 0.01 1 381 206 66 LYS N N 115.16 0.01 1 382 207 67 LEU H H 6.923 0.01 1 383 207 67 LEU HA H 3.700 0.01 1 384 207 67 LEU C C 177.75 0.01 1 385 207 67 LEU CA C 56.35 0.01 1 386 207 67 LEU CB C 40.11 0.01 1 387 207 67 LEU N N 119.28 0.01 1 388 208 68 GLU H H 7.758 0.01 1 389 208 68 GLU HA H 3.796 0.01 1 390 208 68 GLU C C 179.53 0.01 1 391 208 68 GLU CA C 59.28 0.01 1 392 208 68 GLU CB C 28.82 0.01 1 393 208 68 GLU N N 118.55 0.01 1 394 209 69 ARG H H 7.771 0.01 1 395 209 69 ARG HA H 4.094 0.01 1 396 209 69 ARG C C 177.94 0.01 1 397 209 69 ARG CA C 59.01 0.01 1 398 209 69 ARG CB C 29.76 0.01 1 399 209 69 ARG N N 118.63 0.01 1 400 210 70 LEU H H 7.228 0.01 1 401 210 70 LEU HA H 4.138 0.01 1 402 210 70 LEU C C 178.40 0.01 1 403 210 70 LEU CA C 58.15 0.01 1 404 210 70 LEU CB C 41.44 0.01 1 405 210 70 LEU N N 120.46 0.01 1 406 211 71 VAL H H 8.321 0.01 1 407 211 71 VAL HA H 3.494 0.01 1 408 211 71 VAL C C 177.68 0.01 1 409 211 71 VAL CA C 66.92 0.01 1 410 211 71 VAL CB C 31.12 0.01 1 411 211 71 VAL N N 117.46 0.01 1 412 212 72 ALA H H 8.009 0.01 1 413 212 72 ALA HA H 4.081 0.01 1 414 212 72 ALA C C 180.70 0.01 1 415 212 72 ALA CA C 55.20 0.01 1 416 212 72 ALA CB C 17.91 0.01 1 417 212 72 ALA N N 123.46 0.01 1 418 213 73 GLU H H 8.017 0.01 1 419 213 73 GLU HA H 3.971 0.01 1 420 213 73 GLU C C 180.65 0.01 1 421 213 73 GLU CA C 59.15 0.01 1 422 213 73 GLU CB C 29.60 0.01 1 423 213 73 GLU N N 117.38 0.01 1 424 214 74 LEU H H 8.358 0.01 1 425 214 74 LEU HA H 3.932 0.01 1 426 214 74 LEU C C 178.18 0.01 1 427 214 74 LEU CA C 57.63 0.01 1 428 214 74 LEU CB C 42.67 0.01 1 429 214 74 LEU N N 119.31 0.01 1 430 215 75 SER H H 7.987 0.01 1 431 215 75 SER HA H 3.971 0.01 1 432 215 75 SER C C 174.27 0.01 1 433 215 75 SER CA C 61.21 0.01 1 434 215 75 SER CB C 63.17 0.01 1 435 215 75 SER N N 111.79 0.01 1 436 216 76 LEU H H 6.947 0.01 1 437 216 76 LEU HA H 4.324 0.01 1 438 216 76 LEU C C 177.76 0.01 1 439 216 76 LEU CA C 54.47 0.01 1 440 216 76 LEU CB C 42.58 0.01 1 441 216 76 LEU N N 118.37 0.01 1 442 217 77 GLN H H 7.409 0.01 1 443 217 77 GLN HA H 4.272 0.01 1 444 217 77 GLN CA C 53.50 0.01 1 445 217 77 GLN N N 120.78 0.01 1 446 218 78 PRO HA H 4.293 0.01 1 447 218 78 PRO C C 177.71 0.01 1 448 218 78 PRO CA C 63.53 0.01 1 449 218 78 PRO CB C 31.46 0.01 1 450 219 79 GLY H H 8.732 0.01 1 451 219 79 GLY HA2 H 3.988 0.01 2 452 219 79 GLY HA3 H 3.443 0.01 2 453 219 79 GLY C C 172.68 0.01 1 454 219 79 GLY CA C 45.08 0.01 1 455 219 79 GLY N N 110.66 0.01 1 456 220 80 VAL H H 7.317 0.01 1 457 220 80 VAL HA H 3.879 0.01 1 458 220 80 VAL C C 175.70 0.01 1 459 220 80 VAL CA C 63.00 0.01 1 460 220 80 VAL CB C 31.62 0.01 1 461 220 80 VAL N N 119.02 0.01 1 462 221 81 TYR H H 8.954 0.01 1 463 221 81 TYR HA H 4.682 0.01 1 464 221 81 TYR C C 175.60 0.01 1 465 221 81 TYR CA C 58.60 0.01 1 466 221 81 TYR CB C 39.84 0.01 1 467 221 81 TYR N N 127.78 0.01 1 468 222 82 ALA H H 7.739 0.01 1 469 222 82 ALA HA H 4.612 0.01 1 470 222 82 ALA C C 175.32 0.01 1 471 222 82 ALA CA C 52.22 0.01 1 472 222 82 ALA CB C 22.48 0.01 1 473 222 82 ALA N N 119.07 0.01 1 474 223 83 VAL H H 8.256 0.01 1 475 223 83 VAL HA H 5.115 0.01 1 476 223 83 VAL C C 173.53 0.01 1 477 223 83 VAL CA C 60.65 0.01 1 478 223 83 VAL CB C 33.96 0.01 1 479 223 83 VAL N N 118.89 0.01 1 480 224 84 HIS H H 8.845 0.01 1 481 224 84 HIS HA H 5.017 0.01 1 482 224 84 HIS C C 172.68 0.01 1 483 224 84 HIS CA C 54.34 0.01 1 484 224 84 HIS CB C 33.65 0.01 1 485 224 84 HIS N N 122.50 0.01 1 486 225 85 TRP H H 8.324 0.01 1 487 225 85 TRP HA H 5.906 0.01 1 488 225 85 TRP C C 173.42 0.01 1 489 225 85 TRP CA C 54.41 0.01 1 490 225 85 TRP CB C 32.79 0.01 1 491 225 85 TRP N N 119.25 0.01 1 492 226 86 TYR H H 9.155 0.01 1 493 226 86 TYR HA H 4.605 0.01 1 494 226 86 TYR C C 174.77 0.01 1 495 226 86 TYR CA C 56.58 0.01 1 496 226 86 TYR CB C 41.80 0.01 1 497 226 86 TYR N N 116.78 0.01 1 498 227 87 ALA H H 9.100 0.01 1 499 227 87 ALA HA H 4.626 0.01 1 500 227 87 ALA C C 177.92 0.01 1 501 227 87 ALA CA C 52.14 0.01 1 502 227 87 ALA CB C 20.02 0.01 1 503 227 87 ALA N N 125.91 0.01 1 504 228 88 GLY H H 7.998 0.01 1 505 228 88 GLY HA2 H 4.048 0.01 2 506 228 88 GLY HA3 H 3.774 0.01 2 507 228 88 GLY C C 173.14 0.01 1 508 228 88 GLY CA C 44.94 0.01 1 509 228 88 GLY N N 109.64 0.01 1 510 229 89 GLU H H 8.416 0.01 1 511 229 89 GLU HA H 4.296 0.01 1 512 229 89 GLU C C 176.24 0.01 1 513 229 89 GLU CA C 56.20 0.01 1 514 229 89 GLU CB C 30.41 0.01 1 515 229 89 GLU N N 118.72 0.01 1 516 230 90 HIS H H 8.360 0.01 1 517 230 90 HIS HA H 4.626 0.01 1 518 230 90 HIS C C 173.96 0.01 1 519 230 90 HIS CA C 54.96 0.01 1 520 230 90 HIS CB C 29.21 0.01 1 521 230 90 HIS N N 118.44 0.01 1 522 231 91 ALA H H 8.356 0.01 1 523 231 91 ALA HA H 4.171 0.01 1 524 231 91 ALA C C 177.28 0.01 1 525 231 91 ALA CA C 52.51 0.01 1 526 231 91 ALA CB C 19.13 0.01 1 527 231 91 ALA N N 125.56 0.01 1 528 232 92 GLN H H 8.177 0.01 1 529 232 92 GLN HA H 4.226 0.01 1 530 232 92 GLN C C 175.30 0.01 1 531 232 92 GLN CA C 55.63 0.01 1 532 232 92 GLN CB C 29.41 0.01 1 533 232 92 GLN N N 119.61 0.01 1 534 233 93 ALA H H 8.256 0.01 1 535 233 93 ALA HA H 4.237 0.01 1 536 233 93 ALA C C 176.52 0.01 1 537 233 93 ALA CA C 52.48 0.01 1 538 233 93 ALA CB C 19.21 0.01 1 539 233 93 ALA N N 125.51 0.01 1 540 234 94 GLU H H 7.883 0.01 1 541 234 94 GLU HA H 4.084 0.01 1 542 234 94 GLU CA C 57.57 0.01 1 543 234 94 GLU N N 124.75 0.01 1 stop_ save_