data_30417 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Salmonella Type III Secretion system protein OrgC ; _BMRB_accession_number 30417 _BMRB_flat_file_name bmr30417.str _Entry_type original _Submission_date 2018-02-26 _Accession_date 2018-02-26 _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 Dey S. . . 2 'De Guzman' R. N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 243 "13C chemical shifts" 238 "15N chemical shifts" 123 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-06 update BMRB 'update entry citation' 2018-07-24 original author 'original release' stop_ _Original_release_date 2018-04-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A protein secreted by the Salmonella type III secretion system controls needle filament assembly ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30015613 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kato Junya . . 2 Dey Supratim . . 3 Soto Jose E. . 4 Butan Carmen . . 5 Wilkinson Mason C. . 6 'De Guzman' Roberto N. . 7 Galan Jorge E. . stop_ _Journal_abbreviation Elife _Journal_name_full eLife _Journal_volume 7 _Journal_issue . _Journal_ISSN 2050-084X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e35886 _Page_last e35886 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Putative cytoplasmic protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _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 entity_1 _Molecular_mass 14293.888 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GHMVSLSARAAMLNNMDSAP LSNGGDVDLYDAFYQRLLAL PESASSETLKDSIYQEMNAF KDPNSGDSAFVSFEQQTAML QNMLAKVEPGTHLYEALNGV LVGSMNAQSQMTSWMQEIIL SGGENKEAIDW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 20 GLY 2 21 HIS 3 22 MET 4 23 VAL 5 24 SER 6 25 LEU 7 26 SER 8 27 ALA 9 28 ARG 10 29 ALA 11 30 ALA 12 31 MET 13 32 LEU 14 33 ASN 15 34 ASN 16 35 MET 17 36 ASP 18 37 SER 19 38 ALA 20 39 PRO 21 40 LEU 22 41 SER 23 42 ASN 24 43 GLY 25 44 GLY 26 45 ASP 27 46 VAL 28 47 ASP 29 48 LEU 30 49 TYR 31 50 ASP 32 51 ALA 33 52 PHE 34 53 TYR 35 54 GLN 36 55 ARG 37 56 LEU 38 57 LEU 39 58 ALA 40 59 LEU 41 60 PRO 42 61 GLU 43 62 SER 44 63 ALA 45 64 SER 46 65 SER 47 66 GLU 48 67 THR 49 68 LEU 50 69 LYS 51 70 ASP 52 71 SER 53 72 ILE 54 73 TYR 55 74 GLN 56 75 GLU 57 76 MET 58 77 ASN 59 78 ALA 60 79 PHE 61 80 LYS 62 81 ASP 63 82 PRO 64 83 ASN 65 84 SER 66 85 GLY 67 86 ASP 68 87 SER 69 88 ALA 70 89 PHE 71 90 VAL 72 91 SER 73 92 PHE 74 93 GLU 75 94 GLN 76 95 GLN 77 96 THR 78 97 ALA 79 98 MET 80 99 LEU 81 100 GLN 82 101 ASN 83 102 MET 84 103 LEU 85 104 ALA 86 105 LYS 87 106 VAL 88 107 GLU 89 108 PRO 90 109 GLY 91 110 THR 92 111 HIS 93 112 LEU 94 113 TYR 95 114 GLU 96 115 ALA 97 116 LEU 98 117 ASN 99 118 GLY 100 119 VAL 101 120 LEU 102 121 VAL 103 122 GLY 104 123 SER 105 124 MET 106 125 ASN 107 126 ALA 108 127 GLN 109 128 SER 110 129 GLN 111 130 MET 112 131 THR 113 132 SER 114 133 TRP 115 134 MET 116 135 GLN 117 136 GLU 118 137 ILE 119 138 ILE 120 139 LEU 121 140 SER 122 141 GLY 123 142 GLY 124 143 GLU 125 144 ASN 126 145 LYS 127 146 GLU 128 147 ALA 129 148 ILE 130 149 ASP 131 150 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Salmonella enterica' 59201 Bacteria . Salmonella enterica 'orgC, CVR97_12460, SE14_03054' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.2 mM [U-99% 15N] OrgC, 1.2 mM [U-13C; U-15N] OrgC, 1.2 mM [U-13C] OrgC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-99% 15N]' $entity_1 1.2 mM '[U-13C; U-15N]' $entity_1 1.2 mM [U-13C] MES 2 mM 'natural abundance' NaCl 75 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_HMQC_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'HMQC NOESY' _Sample_label $sample_1 save_ save_HSQC_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC 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' 75 . mM pH 6.5 . pH* pressure 1 . mbar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'HMQC NOESY' 'HSQC NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 21 2 HIS HA H 4.689 . 1 2 22 3 MET H H 8.531 . 1 3 22 3 MET CA C 55.626 . 1 4 22 3 MET CB C 32.967 . 1 5 22 3 MET N N 122.878 . 1 6 23 4 VAL H H 8.287 . 1 7 23 4 VAL HA H 4.100 . 1 8 23 4 VAL HB H 2.027 . 1 9 23 4 VAL CA C 62.273 . 1 10 23 4 VAL CB C 32.906 . 1 11 23 4 VAL N N 122.363 . 1 12 24 5 SER H H 8.405 . 1 13 24 5 SER CA C 57.958 . 1 14 24 5 SER CB C 63.889 . 1 15 24 5 SER N N 119.854 . 1 16 25 6 LEU H H 8.474 . 1 17 25 6 LEU CA C 55.903 . 1 18 25 6 LEU CB C 42.157 . 1 19 25 6 LEU N N 124.859 . 1 20 26 7 SER H H 8.264 . 1 21 26 7 SER HA H 4.054 . 1 22 26 7 SER CA C 58.771 . 1 23 26 7 SER CB C 63.578 . 1 24 26 7 SER N N 115.802 . 1 25 27 8 ALA H H 8.224 . 1 26 27 8 ALA HA H 4.501 . 1 27 27 8 ALA CA C 53.383 . 1 28 27 8 ALA CB C 18.755 . 1 29 27 8 ALA N N 126.021 . 1 30 28 9 ARG H H 8.153 . 1 31 28 9 ARG CA C 57.001 . 1 32 28 9 ARG CB C 30.493 . 1 33 28 9 ARG N N 119.371 . 1 34 29 10 ALA H H 8.117 . 1 35 29 10 ALA CA C 53.255 . 1 36 29 10 ALA CB C 18.882 . 1 37 29 10 ALA N N 123.726 . 1 38 30 11 ALA H H 8.062 . 1 39 30 11 ALA HA H 3.998 . 1 40 30 11 ALA CA C 53.113 . 1 41 30 11 ALA CB C 18.896 . 1 42 30 11 ALA N N 121.683 . 1 43 31 12 MET H H 8.031 . 1 44 31 12 MET CA C 55.998 . 1 45 31 12 MET CB C 32.802 . 1 46 31 12 MET N N 118.226 . 1 47 32 13 LEU H H 8.048 . 1 48 32 13 LEU CA C 55.651 . 1 49 32 13 LEU CB C 42.174 . 1 50 32 13 LEU N N 121.860 . 1 51 33 14 ASN H H 8.281 . 1 52 33 14 ASN HA H 4.267 . 1 53 33 14 ASN CA C 53.420 . 1 54 33 14 ASN CB C 38.824 . 1 55 33 14 ASN N N 118.229 . 1 56 34 15 ASN H H 8.288 . 1 57 34 15 ASN HA H 4.257 . 1 58 34 15 ASN CA C 53.440 . 1 59 34 15 ASN CB C 38.779 . 1 60 34 15 ASN N N 118.446 . 1 61 35 16 MET H H 8.296 . 1 62 35 16 MET HA H 4.452 . 1 63 35 16 MET CA C 55.853 . 1 64 35 16 MET CB C 32.641 . 1 65 35 16 MET N N 120.024 . 1 66 36 17 ASP H H 8.307 . 1 67 36 17 ASP HA H 4.583 . 1 68 36 17 ASP CA C 54.650 . 1 69 36 17 ASP CB C 41.073 . 1 70 36 17 ASP N N 120.886 . 1 71 37 18 SER H H 8.081 . 1 72 37 18 SER HA H 3.826 . 1 73 37 18 SER CA C 58.134 . 1 74 37 18 SER CB C 63.971 . 1 75 37 18 SER N N 115.429 . 1 76 38 19 ALA H H 8.226 . 1 77 38 19 ALA CA C 50.797 . 1 78 38 19 ALA CB C 18.197 . 1 79 38 19 ALA N N 126.956 . 1 80 39 20 PRO HA H 4.399 . 1 81 40 21 LEU H H 8.362 . 1 82 40 21 LEU HA H 4.312 . 1 83 40 21 LEU CA C 55.202 . 1 84 40 21 LEU CB C 42.160 . 1 85 40 21 LEU N N 122.118 . 1 86 41 22 SER H H 8.299 . 1 87 41 22 SER HA H 3.835 . 1 88 41 22 SER CA C 58.163 . 1 89 41 22 SER CB C 63.881 . 1 90 41 22 SER N N 116.327 . 1 91 42 23 ASN H H 8.521 . 1 92 42 23 ASN HA H 4.733 . 1 93 42 23 ASN CA C 53.222 . 1 94 42 23 ASN CB C 39.007 . 1 95 42 23 ASN N N 120.942 . 1 96 43 24 GLY H H 8.445 . 1 97 43 24 GLY CA C 45.604 . 1 98 43 24 GLY N N 109.259 . 1 99 44 25 GLY H H 8.381 . 1 100 44 25 GLY CA C 45.287 . 1 101 44 25 GLY N N 108.808 . 1 102 45 26 ASP H H 8.182 . 1 103 45 26 ASP HA H 4.506 . 1 104 45 26 ASP CA C 54.705 . 1 105 45 26 ASP CB C 40.770 . 1 106 45 26 ASP N N 120.659 . 1 107 46 27 VAL H H 8.131 . 1 108 46 27 VAL HA H 4.475 . 1 109 46 27 VAL HB H 1.999 . 1 110 46 27 VAL CA C 63.345 . 1 111 46 27 VAL CB C 32.602 . 1 112 46 27 VAL N N 120.100 . 1 113 47 28 ASP H H 8.413 . 1 114 47 28 ASP HA H 4.520 . 1 115 47 28 ASP CA C 55.465 . 1 116 47 28 ASP CB C 41.297 . 1 117 47 28 ASP N N 124.018 . 1 118 48 29 LEU H H 8.252 . 1 119 48 29 LEU HA H 4.135 . 1 120 48 29 LEU HB2 H 1.754 . 2 121 48 29 LEU HB3 H 1.617 . 2 122 48 29 LEU CA C 58.317 . 1 123 48 29 LEU CB C 41.865 . 1 124 48 29 LEU N N 125.136 . 1 125 49 30 TYR H H 8.113 . 1 126 49 30 TYR HA H 4.535 . 1 127 49 30 TYR CA C 58.311 . 1 128 49 30 TYR CB C 35.417 . 1 129 49 30 TYR N N 117.738 . 1 130 50 31 ASP H H 8.616 . 1 131 50 31 ASP HA H 4.549 . 1 132 50 31 ASP CA C 58.013 . 1 133 50 31 ASP CB C 40.871 . 1 134 50 31 ASP N N 121.677 . 1 135 51 32 ALA H H 8.198 . 1 136 51 32 ALA HA H 4.280 . 1 137 51 32 ALA CA C 55.227 . 1 138 51 32 ALA CB C 18.147 . 1 139 51 32 ALA N N 121.208 . 1 140 52 33 PHE H H 8.554 . 1 141 52 33 PHE HA H 3.743 . 1 142 52 33 PHE CA C 62.128 . 1 143 52 33 PHE CB C 38.960 . 1 144 52 33 PHE N N 120.979 . 1 145 53 34 TYR H H 8.741 . 1 146 53 34 TYR HA H 4.095 . 1 147 53 34 TYR CA C 61.079 . 1 148 53 34 TYR CB C 37.965 . 1 149 53 34 TYR N N 120.697 . 1 150 54 35 GLN H H 7.718 . 1 151 54 35 GLN HA H 3.618 . 1 152 54 35 GLN CA C 58.551 . 1 153 54 35 GLN CB C 27.946 . 1 154 54 35 GLN N N 113.663 . 1 155 55 36 ARG H H 7.278 . 1 156 55 36 ARG HA H 3.915 . 1 157 55 36 ARG CA C 57.382 . 1 158 55 36 ARG CB C 27.789 . 1 159 55 36 ARG N N 117.546 . 1 160 56 37 LEU H H 7.431 . 1 161 56 37 LEU HA H 3.721 . 1 162 56 37 LEU CA C 57.009 . 1 163 56 37 LEU CB C 40.499 . 1 164 56 37 LEU N N 118.236 . 1 165 57 38 LEU H H 7.721 . 1 166 57 38 LEU HA H 3.840 . 1 167 57 38 LEU CA C 56.269 . 1 168 57 38 LEU CB C 41.538 . 1 169 57 38 LEU N N 117.992 . 1 170 58 39 ALA H H 6.944 . 1 171 58 39 ALA HA H 4.252 . 1 172 58 39 ALA CA C 51.904 . 1 173 58 39 ALA CB C 18.879 . 1 174 58 39 ALA N N 118.211 . 1 175 59 40 LEU H H 7.149 . 1 176 59 40 LEU CA C 53.441 . 1 177 59 40 LEU CB C 39.583 . 1 178 59 40 LEU N N 120.271 . 1 179 60 41 PRO HA H 4.409 . 1 180 61 42 GLU H H 8.580 . 1 181 61 42 GLU HA H 4.208 . 1 182 61 42 GLU CA C 57.755 . 1 183 61 42 GLU CB C 29.569 . 1 184 61 42 GLU N N 124.653 . 1 185 62 43 SER H H 7.980 . 1 186 62 43 SER HA H 3.988 . 1 187 62 43 SER CA C 57.813 . 1 188 62 43 SER CB C 63.644 . 1 189 62 43 SER N N 110.846 . 1 190 63 44 ALA H H 7.418 . 1 191 63 44 ALA HA H 4.301 . 1 192 63 44 ALA CA C 52.242 . 1 193 63 44 ALA CB C 19.640 . 1 194 63 44 ALA N N 125.260 . 1 195 64 45 SER H H 8.558 . 1 196 64 45 SER HA H 3.994 . 1 197 64 45 SER CA C 57.197 . 1 198 64 45 SER CB C 64.530 . 1 199 64 45 SER N N 114.817 . 1 200 65 46 SER H H 9.080 . 1 201 65 46 SER CA C 61.729 . 1 202 65 46 SER CB C 64.521 . 1 203 65 46 SER N N 118.424 . 1 204 66 47 GLU H H 8.399 . 1 205 66 47 GLU HA H 3.973 . 1 206 66 47 GLU CA C 60.004 . 1 207 66 47 GLU CB C 29.353 . 1 208 66 47 GLU N N 120.750 . 1 209 67 48 THR H H 7.758 . 1 210 67 48 THR HA H 4.273 . 1 211 67 48 THR CA C 65.826 . 1 212 67 48 THR CB C 68.528 . 1 213 67 48 THR N N 117.034 . 1 214 69 50 LYS H H 8.337 . 1 215 69 50 LYS HA H 3.618 . 1 216 69 50 LYS CA C 61.032 . 1 217 69 50 LYS CB C 32.058 . 1 218 69 50 LYS N N 120.153 . 1 219 70 51 ASP H H 7.400 . 1 220 70 51 ASP CA C 57.725 . 1 221 70 51 ASP CB C 40.480 . 1 222 70 51 ASP N N 117.766 . 1 223 71 52 SER HA H 4.304 . 1 224 71 52 SER HB2 H 4.001 . 1 225 71 52 SER HB3 H 4.001 . 1 226 72 53 ILE H H 8.838 . 1 227 72 53 ILE HA H 3.389 . 1 228 72 53 ILE HB H 1.822 . 1 229 72 53 ILE CA C 66.590 . 1 230 72 53 ILE CB C 37.427 . 1 231 72 53 ILE N N 123.031 . 1 232 73 54 TYR H H 8.288 . 1 233 73 54 TYR HA H 4.053 . 1 234 73 54 TYR CA C 63.348 . 1 235 73 54 TYR CB C 38.542 . 1 236 73 54 TYR N N 119.629 . 1 237 74 55 GLN H H 8.099 . 1 238 74 55 GLN HA H 4.097 . 1 239 74 55 GLN CA C 59.241 . 1 240 74 55 GLN CB C 28.399 . 1 241 74 55 GLN N N 117.513 . 1 242 75 56 GLU H H 8.762 . 1 243 75 56 GLU HA H 4.186 . 1 244 75 56 GLU CA C 59.209 . 1 245 75 56 GLU CB C 28.894 . 1 246 75 56 GLU N N 119.418 . 1 247 76 57 MET H H 9.350 . 1 248 76 57 MET HA H 3.999 . 1 249 76 57 MET CA C 59.839 . 1 250 76 57 MET CB C 33.995 . 1 251 76 57 MET N N 119.881 . 1 252 77 58 ASN H H 7.886 . 1 253 77 58 ASN HA H 4.608 . 1 254 77 58 ASN CA C 55.552 . 1 255 77 58 ASN CB C 38.959 . 1 256 77 58 ASN N N 115.323 . 1 257 78 59 ALA H H 7.645 . 1 258 78 59 ALA HA H 4.417 . 1 259 78 59 ALA CA C 52.687 . 1 260 78 59 ALA CB C 20.172 . 1 261 78 59 ALA N N 119.639 . 1 262 79 60 PHE H H 7.575 . 1 263 79 60 PHE HA H 4.323 . 1 264 79 60 PHE CA C 61.099 . 1 265 79 60 PHE CB C 39.467 . 1 266 79 60 PHE N N 119.119 . 1 267 80 61 LYS H H 8.052 . 1 268 80 61 LYS HA H 4.404 . 1 269 80 61 LYS CA C 53.032 . 1 270 80 61 LYS CB C 33.344 . 1 271 80 61 LYS N N 127.138 . 1 272 81 62 ASP H H 8.597 . 1 273 81 62 ASP CA C 51.489 . 1 274 81 62 ASP CB C 42.015 . 1 275 81 62 ASP N N 121.927 . 1 276 82 63 PRO HA H 4.183 . 1 277 83 64 ASN H H 8.677 . 1 278 83 64 ASN HA H 4.638 . 1 279 83 64 ASN CA C 54.739 . 1 280 83 64 ASN CB C 39.399 . 1 281 83 64 ASN N N 114.940 . 1 282 84 65 SER H H 7.943 . 1 283 84 65 SER HA H 3.907 . 1 284 84 65 SER CA C 58.625 . 1 285 84 65 SER CB C 65.678 . 1 286 84 65 SER N N 112.544 . 1 287 85 66 GLY H H 8.427 . 1 288 85 66 GLY CA C 45.503 . 1 289 85 66 GLY N N 111.354 . 1 290 86 67 ASP H H 7.982 . 1 291 86 67 ASP HA H 4.704 . 1 292 86 67 ASP CA C 53.302 . 1 293 86 67 ASP CB C 41.647 . 1 294 86 67 ASP N N 120.189 . 1 295 87 68 SER H H 8.772 . 1 296 87 68 SER HA H 3.883 . 1 297 87 68 SER CA C 60.653 . 1 298 87 68 SER CB C 63.208 . 1 299 87 68 SER N N 117.481 . 1 300 88 69 ALA H H 7.841 . 1 301 88 69 ALA HA H 3.895 . 1 302 88 69 ALA CA C 53.924 . 1 303 88 69 ALA CB C 20.190 . 1 304 88 69 ALA N N 126.246 . 1 305 89 70 PHE H H 9.057 . 1 306 89 70 PHE HA H 4.957 . 1 307 89 70 PHE CA C 53.741 . 1 308 89 70 PHE CB C 38.253 . 1 309 89 70 PHE N N 117.371 . 1 310 90 71 VAL H H 7.887 . 1 311 90 71 VAL HA H 4.000 . 1 312 90 71 VAL HB H 2.108 . 1 313 90 71 VAL CA C 64.258 . 1 314 90 71 VAL CB C 33.398 . 1 315 90 71 VAL N N 121.394 . 1 316 91 72 SER H H 8.359 . 1 317 91 72 SER HA H 3.947 . 1 318 91 72 SER CA C 56.404 . 1 319 91 72 SER CB C 66.028 . 1 320 91 72 SER N N 115.210 . 1 321 92 73 PHE H H 8.932 . 1 322 92 73 PHE HA H 4.334 . 1 323 92 73 PHE CA C 61.285 . 1 324 92 73 PHE CB C 38.726 . 1 325 92 73 PHE N N 122.750 . 1 326 93 74 GLU H H 9.260 . 1 327 93 74 GLU HA H 3.851 . 1 328 93 74 GLU CA C 60.591 . 1 329 93 74 GLU CB C 28.849 . 1 330 93 74 GLU N N 120.285 . 1 331 94 75 GLN H H 7.912 . 1 332 94 75 GLN HA H 4.211 . 1 333 94 75 GLN CA C 58.520 . 1 334 94 75 GLN CB C 29.784 . 1 335 94 75 GLN N N 118.437 . 1 336 95 76 GLN H H 8.473 . 1 337 95 76 GLN HA H 3.526 . 1 338 95 76 GLN CA C 60.203 . 1 339 95 76 GLN CB C 27.604 . 1 340 95 76 GLN N N 119.327 . 1 341 96 77 THR H H 8.515 . 1 342 96 77 THR HA H 3.572 . 1 343 96 77 THR HB H 3.876 . 1 344 96 77 THR CA C 66.618 . 1 345 96 77 THR CB C 68.456 . 1 346 96 77 THR N N 112.716 . 1 347 97 78 ALA H H 7.633 . 1 348 97 78 ALA HA H 4.056 . 1 349 97 78 ALA CA C 55.173 . 1 350 97 78 ALA CB C 18.165 . 1 351 97 78 ALA N N 122.662 . 1 352 98 79 MET H H 7.333 . 1 353 98 79 MET HA H 3.213 . 1 354 98 79 MET CA C 59.222 . 1 355 98 79 MET CB C 29.494 . 1 356 98 79 MET N N 118.690 . 1 357 99 80 LEU H H 8.372 . 1 358 99 80 LEU HA H 3.573 . 1 359 99 80 LEU CA C 58.394 . 1 360 99 80 LEU CB C 42.860 . 1 361 99 80 LEU N N 122.825 . 1 362 100 81 GLN H H 8.229 . 1 363 100 81 GLN HA H 3.856 . 1 364 100 81 GLN CA C 59.104 . 1 365 100 81 GLN CB C 28.426 . 1 366 100 81 GLN N N 116.626 . 1 367 101 82 ASN H H 7.379 . 1 368 101 82 ASN HA H 4.200 . 1 369 101 82 ASN CA C 57.391 . 1 370 101 82 ASN CB C 39.496 . 1 371 101 82 ASN N N 119.134 . 1 372 102 83 MET H H 8.356 . 1 373 102 83 MET HA H 4.287 . 1 374 102 83 MET CA C 56.671 . 1 375 102 83 MET CB C 34.498 . 1 376 102 83 MET N N 117.525 . 1 377 103 84 LEU H H 8.225 . 1 378 103 84 LEU HA H 3.761 . 1 379 103 84 LEU CA C 57.726 . 1 380 103 84 LEU CB C 41.928 . 1 381 103 84 LEU N N 119.400 . 1 382 104 85 ALA H H 7.060 . 1 383 104 85 ALA HA H 4.327 . 1 384 104 85 ALA CA C 53.121 . 1 385 104 85 ALA CB C 18.545 . 1 386 104 85 ALA N N 117.140 . 1 387 105 86 LYS H H 7.557 . 1 388 105 86 LYS HA H 4.201 . 1 389 105 86 LYS CA C 57.170 . 1 390 105 86 LYS CB C 35.100 . 1 391 105 86 LYS N N 117.353 . 1 392 106 87 VAL H H 7.413 . 1 393 106 87 VAL HA H 4.286 . 1 394 106 87 VAL HB H 2.062 . 1 395 106 87 VAL CA C 61.396 . 1 396 106 87 VAL CB C 33.600 . 1 397 106 87 VAL N N 117.452 . 1 398 107 88 GLU H H 8.538 . 1 399 107 88 GLU CA C 54.572 . 1 400 107 88 GLU CB C 30.249 . 1 401 107 88 GLU N N 126.021 . 1 402 109 90 GLY H H 7.340 . 1 403 109 90 GLY CA C 45.500 . 1 404 109 90 GLY N N 107.939 . 1 405 110 91 THR H H 7.198 . 1 406 110 91 THR HA H 4.505 . 1 407 110 91 THR HB H 4.722 . 1 408 110 91 THR CA C 60.101 . 1 409 110 91 THR CB C 72.294 . 1 410 110 91 THR N N 108.066 . 1 411 111 92 HIS H H 10.048 . 1 412 111 92 HIS HA H 4.604 . 1 413 111 92 HIS CA C 57.785 . 1 414 111 92 HIS CB C 28.146 . 1 415 111 92 HIS N N 121.896 . 1 416 112 93 LEU H H 8.948 . 1 417 112 93 LEU HA H 4.005 . 1 418 112 93 LEU CA C 58.274 . 1 419 112 93 LEU CB C 41.115 . 1 420 112 93 LEU N N 120.318 . 1 421 113 94 TYR H H 7.609 . 1 422 113 94 TYR HA H 3.642 . 1 423 113 94 TYR CA C 62.547 . 1 424 113 94 TYR CB C 38.795 . 1 425 113 94 TYR N N 119.786 . 1 426 114 95 GLU H H 8.068 . 1 427 114 95 GLU HA H 4.044 . 1 428 114 95 GLU CA C 59.087 . 1 429 114 95 GLU CB C 29.735 . 1 430 114 95 GLU N N 117.564 . 1 431 115 96 ALA H H 8.546 . 1 432 115 96 ALA HA H 4.226 . 1 433 115 96 ALA HB H 1.432 . 1 434 115 96 ALA CA C 55.649 . 1 435 115 96 ALA CB C 20.451 . 1 436 115 96 ALA N N 123.266 . 1 437 116 97 LEU H H 8.437 . 1 438 116 97 LEU CA C 58.250 . 1 439 116 97 LEU CB C 42.927 . 1 440 116 97 LEU N N 118.988 . 1 441 117 98 ASN H H 8.252 . 1 442 117 98 ASN HA H 4.213 . 1 443 117 98 ASN CA C 56.826 . 1 444 117 98 ASN CB C 38.862 . 1 445 117 98 ASN N N 116.638 . 1 446 118 99 GLY H H 8.078 . 1 447 118 99 GLY CA C 47.244 . 1 448 118 99 GLY N N 106.312 . 1 449 119 100 VAL H H 8.262 . 1 450 119 100 VAL HA H 4.090 . 1 451 119 100 VAL HB H 1.995 . 1 452 119 100 VAL CA C 66.142 . 1 453 119 100 VAL CB C 31.191 . 1 454 119 100 VAL N N 124.623 . 1 455 120 101 LEU H H 8.273 . 1 456 120 101 LEU HA H 3.952 . 1 457 120 101 LEU CA C 58.691 . 1 458 120 101 LEU CB C 41.448 . 1 459 120 101 LEU N N 123.002 . 1 460 121 102 VAL H H 8.569 . 1 461 121 102 VAL HA H 3.679 . 1 462 121 102 VAL HB H 2.074 . 1 463 121 102 VAL CA C 66.340 . 1 464 121 102 VAL CB C 31.874 . 1 465 121 102 VAL N N 118.682 . 1 466 122 103 GLY H H 7.944 . 1 467 122 103 GLY CA C 47.055 . 1 468 122 103 GLY N N 107.028 . 1 469 123 104 SER H H 8.351 . 1 470 123 104 SER CA C 61.884 . 1 471 123 104 SER CB C 63.339 . 1 472 123 104 SER N N 119.096 . 1 473 124 105 MET H H 8.347 . 1 474 124 105 MET HA H 4.266 . 1 475 124 105 MET CA C 58.081 . 1 476 124 105 MET CB C 32.521 . 1 477 124 105 MET N N 120.965 . 1 478 125 106 ASN H H 8.344 . 1 479 125 106 ASN HA H 4.517 . 1 480 125 106 ASN CA C 54.927 . 1 481 125 106 ASN CB C 38.425 . 1 482 125 106 ASN N N 118.882 . 1 483 126 107 ALA H H 7.948 . 1 484 126 107 ALA HA H 4.062 . 1 485 126 107 ALA CA C 54.196 . 1 486 126 107 ALA CB C 18.189 . 1 487 126 107 ALA N N 122.994 . 1 488 127 108 GLN H H 7.870 . 1 489 127 108 GLN HA H 3.991 . 1 490 127 108 GLN CA C 57.295 . 1 491 127 108 GLN CB C 28.722 . 1 492 127 108 GLN N N 117.925 . 1 493 128 109 SER H H 8.042 . 1 494 128 109 SER HA H 3.910 . 1 495 128 109 SER CA C 59.906 . 1 496 128 109 SER CB C 63.310 . 1 497 128 109 SER N N 115.241 . 1 498 129 110 GLN H H 8.029 . 1 499 129 110 GLN HA H 4.235 . 1 500 129 110 GLN CA C 56.719 . 1 501 129 110 GLN CB C 28.913 . 1 502 129 110 GLN N N 120.639 . 1 503 130 111 MET H H 8.050 . 1 504 130 111 MET HA H 4.421 . 1 505 130 111 MET CA C 56.515 . 1 506 130 111 MET CB C 32.606 . 1 507 130 111 MET N N 119.799 . 1 508 131 112 THR H H 8.050 . 1 509 131 112 THR CA C 62.812 . 1 510 131 112 THR CB C 69.716 . 1 511 131 112 THR N N 114.049 . 1 512 132 113 SER H H 8.227 . 1 513 132 113 SER HA H 3.875 . 1 514 132 113 SER CA C 59.759 . 1 515 132 113 SER CB C 63.289 . 1 516 132 113 SER N N 117.561 . 1 517 133 114 TRP H H 7.992 . 1 518 133 114 TRP HA H 4.585 . 1 519 133 114 TRP CA C 58.298 . 1 520 133 114 TRP CB C 28.999 . 1 521 133 114 TRP N N 122.506 . 1 522 134 115 MET H H 7.837 . 1 523 134 115 MET HA H 4.104 . 1 524 134 115 MET CA C 56.502 . 1 525 134 115 MET CB C 32.550 . 1 526 134 115 MET N N 120.446 . 1 527 135 116 GLN H H 7.968 . 1 528 135 116 GLN HA H 4.110 . 1 529 135 116 GLN CA C 56.759 . 1 530 135 116 GLN CB C 29.173 . 1 531 135 116 GLN N N 119.567 . 1 532 136 117 GLU H H 8.162 . 1 533 136 117 GLU HA H 4.164 . 1 534 136 117 GLU CA C 57.253 . 1 535 136 117 GLU CB C 30.004 . 1 536 136 117 GLU N N 120.914 . 1 537 137 118 ILE H H 7.981 . 1 538 137 118 ILE HA H 3.993 . 1 539 137 118 ILE HB H 1.805 . 1 540 137 118 ILE CA C 61.873 . 1 541 137 118 ILE CB C 38.225 . 1 542 137 118 ILE N N 121.629 . 1 543 138 119 ILE H H 8.103 . 1 544 138 119 ILE HA H 4.023 . 1 545 138 119 ILE HB H 1.829 . 1 546 138 119 ILE CA C 61.754 . 1 547 138 119 ILE CB C 38.191 . 1 548 138 119 ILE N N 124.686 . 1 549 139 120 LEU H H 8.330 . 1 550 139 120 LEU HA H 4.347 . 1 551 139 120 LEU CA C 55.450 . 1 552 139 120 LEU CB C 42.094 . 1 553 139 120 LEU N N 125.399 . 1 554 140 121 SER H H 8.233 . 1 555 140 121 SER HA H 3.881 . 1 556 140 121 SER CA C 58.675 . 1 557 140 121 SER CB C 63.904 . 1 558 140 121 SER N N 115.945 . 1 559 141 122 GLY H H 8.406 . 1 560 141 122 GLY CA C 45.548 . 1 561 141 122 GLY N N 111.021 . 1 562 142 123 GLY H H 8.259 . 1 563 142 123 GLY CA C 45.267 . 1 564 142 123 GLY N N 108.606 . 1 565 143 124 GLU H H 8.430 . 1 566 143 124 GLU HA H 4.229 . 1 567 143 124 GLU CA C 56.739 . 1 568 143 124 GLU CB C 30.249 . 1 569 143 124 GLU N N 120.319 . 1 570 144 125 ASN H H 8.521 . 1 571 144 125 ASN HA H 4.669 . 1 572 144 125 ASN CA C 53.173 . 1 573 144 125 ASN CB C 38.686 . 1 574 144 125 ASN N N 119.777 . 1 575 145 126 LYS H H 8.331 . 1 576 145 126 LYS HA H 4.263 . 1 577 145 126 LYS CA C 56.424 . 1 578 145 126 LYS CB C 32.903 . 1 579 145 126 LYS N N 122.316 . 1 580 146 127 GLU H H 8.392 . 1 581 146 127 GLU HA H 4.205 . 1 582 146 127 GLU CA C 56.504 . 1 583 146 127 GLU CB C 30.094 . 1 584 146 127 GLU N N 121.400 . 1 585 147 128 ALA H H 8.160 . 1 586 147 128 ALA HA H 4.208 . 1 587 147 128 ALA CA C 52.303 . 1 588 147 128 ALA CB C 19.119 . 1 589 147 128 ALA N N 124.846 . 1 590 148 129 ILE H H 7.913 . 1 591 148 129 ILE HA H 3.991 . 1 592 148 129 ILE HB H 1.594 . 1 593 148 129 ILE CA C 60.988 . 1 594 148 129 ILE CB C 38.975 . 1 595 148 129 ILE N N 119.539 . 1 596 149 130 ASP H H 8.031 . 1 597 149 130 ASP HA H 4.604 . 1 598 149 130 ASP CA C 53.933 . 1 599 149 130 ASP CB C 41.172 . 1 600 149 130 ASP N N 124.064 . 1 601 150 131 TRP H H 7.490 . 1 602 150 131 TRP CA C 58.485 . 1 603 150 131 TRP CB C 30.078 . 1 604 150 131 TRP N N 126.357 . 1 stop_ save_