data_17435 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of the C-terminal domain of Salmonella H-NS ; _BMRB_accession_number 17435 _BMRB_flat_file_name bmr17435.str _Entry_type original _Submission_date 2011-01-29 _Accession_date 2011-01-29 _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 Li Yifei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 302 "13C chemical shifts" 173 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17434 'C-terminal domain of H-NS like protein Bv3F' stop_ _Original_release_date 2015-06-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for recognition of AT-rich DNA by unrelated xenogeneic silencing proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21673140 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gordon Blair R.G. . 2 Li Yifei . . 3 Cote Atina . . 4 Weirauch Matthew T. . 5 Ding Pengfei . . 6 Hughes Timothy R. . 7 Navarre William W. . 8 Xia Bin . . 9 Liu Jun . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 108 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10690 _Page_last 10695 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal domain of Salmonella H-NS' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label H-NS $H-NS 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_H-NS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H-NS _Molecular_mass 5564.294 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; AARPAKYSYVDENGETKTWT GQGRTPAVIKKAMEEQGKQL EDFLIKELE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 91 ALA 2 92 ALA 3 93 ARG 4 94 PRO 5 95 ALA 6 96 LYS 7 97 TYR 8 98 SER 9 99 TYR 10 100 VAL 11 101 ASP 12 102 GLU 13 103 ASN 14 104 GLY 15 105 GLU 16 106 THR 17 107 LYS 18 108 THR 19 109 TRP 20 110 THR 21 111 GLY 22 112 GLN 23 113 GLY 24 114 ARG 25 115 THR 26 116 PRO 27 117 ALA 28 118 VAL 29 119 ILE 30 120 LYS 31 121 LYS 32 122 ALA 33 123 MET 34 124 GLU 35 125 GLU 36 126 GLN 37 127 GLY 38 128 LYS 39 129 GLN 40 130 LEU 41 131 GLU 42 132 ASP 43 133 PHE 44 134 LEU 45 135 ILE 46 136 LYS 47 137 GLU 48 138 LEU 49 139 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2L93 "Solution Structure Of The C-Terminal Domain Of Salmonella H-Ns" 100.00 55 100.00 100.00 6.74e-27 DBJ BAJ36716 "global DNA-binding transcriptional dual regulator H-NS [Salmonella enterica subsp. enterica serovar Typhimurium str. T000240]" 95.92 137 100.00 100.00 4.48e-25 DBJ BAP07615 "DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhimurium str. L-3553]" 95.92 137 100.00 100.00 4.48e-25 DBJ GAL42187 "DNA-binding protein H-NS [Citrobacter freundii NBRC 12681]" 95.92 137 97.87 100.00 1.41e-24 DBJ GAL43811 "DNA-binding protein H-NS [Citrobacter werkmanii NBRC 105721]" 95.92 137 97.87 100.00 1.41e-24 DBJ GAL48349 "DNA-binding protein H-NS [Citrobacter farmeri GTC 1319]" 95.92 137 97.87 100.00 1.40e-24 EMBL CAA32549 "unnamed protein product [Salmonella enterica subsp. enterica serovar Typhimurium]" 95.92 137 100.00 100.00 4.48e-25 EMBL CAD08382 "DNA-binding protein (histone-like protein Hlp-II) [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 95.92 137 100.00 100.00 4.48e-25 EMBL CAR32863 "H-ns protein (histone-like protein Hlp-II) [Salmonella enterica subsp. enterica serovar Enteritidis str. P125109]" 95.92 137 100.00 100.00 4.48e-25 EMBL CAR37239 "H-ns protein (histone-like protein Hlp-II) [Salmonella enterica subsp. enterica serovar Gallinarum str. 287/91]" 95.92 137 100.00 100.00 4.48e-25 EMBL CAR59200 "DNA-binding protein (histone-like protein Hlp-II) [Salmonella enterica subsp. enterica serovar Paratyphi A str. AKU_12601]" 95.92 137 97.87 97.87 4.90e-24 GB AAB61148 "histone H1-like protein [Salmonella enterica subsp. enterica serovar Typhimurium]" 95.92 137 100.00 100.00 4.48e-25 GB AAL20669 "DNA-binding protein HLP-II [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 95.92 137 100.00 100.00 4.48e-25 GB AAO69288 "DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhi str. Ty2]" 95.92 137 100.00 100.00 4.48e-25 GB AAV77088 "DNA-binding protein (histone-like protein Hlp-II) [Salmonella enterica subsp. enterica serovar Paratyphi A str. ATCC 9150]" 95.92 137 97.87 97.87 4.90e-24 GB AAX65652 "DNA-binding protein HLP-II (HU, BH2, HD, NS); pleiotropic regulator [Salmonella enterica subsp. enterica serovar Choleraesuis s" 95.92 137 100.00 100.00 4.48e-25 PIR AC0650 "DNA-binding protein (histone-like protein Hlp-II) [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 95.92 137 100.00 100.00 4.48e-25 REF NP_455749 "DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 95.92 137 100.00 100.00 4.48e-25 REF NP_460710 "DNA-binding protein H-NS [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 95.92 137 100.00 100.00 4.48e-25 REF WP_001287382 "DNA-binding protein H-NS [Salmonella enterica]" 95.92 137 97.87 97.87 4.90e-24 REF WP_001287383 "MULTISPECIES: DNA-binding protein H-NS [Salmonella]" 95.92 137 100.00 100.00 4.48e-25 REF WP_001748450 "DNA-binding protein H-NS [Salmonella enterica]" 95.92 137 100.00 100.00 4.02e-25 SP P0A1S2 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Histone-like protein HLP-II; AltName: Full=Protein B1; AltName: Full=Prot" 95.92 137 100.00 100.00 4.48e-25 SP P0A1S3 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Histone-like protein HLP-II; AltName: Full=Protein B1; AltName: Full=Prot" 95.92 137 100.00 100.00 4.48e-25 SP Q5PCT5 "RecName: Full=DNA-binding protein H-NS; AltName: Full=Histone-like protein HLP-II; AltName: Full=Protein B1; AltName: Full=Prot" 95.92 137 97.87 97.87 4.90e-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 $H-NS 'Salmonella typhimurium' 90371 Bacteria . Salmonella typhimurium 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 $H-NS 'recombinant technology' 'Escherichia coli' Escherichia coli . pET21a 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 $H-NS 0.7 mM '[U-13C, >90%; U-15 N, >90%]' 'sodium phosphate' 50 mM '[U-100% 13C; U-100% 15N]' 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 Kollm' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.0 . 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 0.00 . 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' 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 H-NS _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 91 1 ALA HA H 4.363 . 1 2 91 1 ALA HB H 1.400 . 1 3 91 1 ALA CA C 52.339 . 1 4 91 1 ALA CB C 19.431 . 1 5 91 1 ALA N N 125.227 . 1 6 92 2 ALA H H 8.431 . 1 7 92 2 ALA HA H 4.303 . 1 8 92 2 ALA HB H 1.377 . 1 9 92 2 ALA CA C 52.339 . 1 10 92 2 ALA CB C 19.431 . 1 11 92 2 ALA N N 125.227 . 1 12 93 3 ARG H H 8.310 . 1 13 93 3 ARG HA H 4.600 . 1 14 93 3 ARG HB2 H 1.710 . 2 15 93 3 ARG HB3 H 1.859 . 2 16 93 3 ARG HG2 H 1.675 . 2 17 93 3 ARG HG3 H 1.675 . 2 18 93 3 ARG HD2 H 3.185 . 2 19 93 3 ARG HD3 H 3.185 . 2 20 93 3 ARG CA C 53.835 . 1 21 93 3 ARG CB C 30.342 . 1 22 93 3 ARG CG C 27.034 . 1 23 93 3 ARG CD C 43.529 . 1 24 93 3 ARG N N 122.131 . 1 25 94 4 PRO HA H 4.389 . 1 26 94 4 PRO HB2 H 1.864 . 2 27 94 4 PRO HB3 H 2.261 . 2 28 94 4 PRO HG2 H 1.986 . 2 29 94 4 PRO HG3 H 1.986 . 2 30 94 4 PRO HD2 H 3.770 . 2 31 94 4 PRO HD3 H 3.607 . 2 32 94 4 PRO CA C 62.786 . 1 33 94 4 PRO CB C 32.274 . 1 34 94 4 PRO CG C 27.284 . 1 35 94 4 PRO CD C 50.642 . 1 36 95 5 ALA H H 8.279 . 1 37 95 5 ALA HA H 4.027 . 1 38 95 5 ALA HB H 1.268 . 1 39 95 5 ALA CA C 52.780 . 1 40 95 5 ALA CB C 19.436 . 1 41 95 5 ALA N N 124.631 . 1 42 96 6 LYS H H 7.629 . 1 43 96 6 LYS HA H 4.342 . 1 44 96 6 LYS HB2 H 1.434 . 2 45 96 6 LYS HB3 H 1.385 . 2 46 96 6 LYS HG2 H 1.152 . 2 47 96 6 LYS HG3 H 0.874 . 2 48 96 6 LYS HD2 H 1.508 . 2 49 96 6 LYS HD3 H 1.508 . 2 50 96 6 LYS HE2 H 2.836 . 2 51 96 6 LYS HE3 H 2.836 . 2 52 96 6 LYS CA C 56.589 . 1 53 96 6 LYS CB C 35.925 . 1 54 96 6 LYS CG C 25.038 . 1 55 96 6 LYS CD C 29.535 . 1 56 96 6 LYS CE C 42.142 . 1 57 96 6 LYS N N 120.709 . 1 58 97 7 TYR H H 8.397 . 1 59 97 7 TYR HA H 5.491 . 1 60 97 7 TYR HB2 H 3.044 . 2 61 97 7 TYR HB3 H 3.227 . 2 62 97 7 TYR HD1 H 6.756 . 3 63 97 7 TYR HD2 H 6.756 . 3 64 97 7 TYR HE1 H 6.464 . 3 65 97 7 TYR HE2 H 6.464 . 3 66 97 7 TYR CA C 56.625 . 1 67 97 7 TYR CB C 42.038 . 1 68 97 7 TYR CD1 C 133.359 . 3 69 97 7 TYR CD2 C 133.359 . 3 70 97 7 TYR CE1 C 118.123 . 3 71 97 7 TYR CE2 C 118.123 . 3 72 97 7 TYR N N 118.716 . 1 73 98 8 SER H H 9.348 . 1 74 98 8 SER HA H 5.668 . 1 75 98 8 SER HB2 H 3.739 . 2 76 98 8 SER HB3 H 3.814 . 2 77 98 8 SER CA C 56.844 . 1 78 98 8 SER CB C 65.994 . 1 79 98 8 SER N N 116.398 . 1 80 99 9 TYR H H 8.813 . 1 81 99 9 TYR HA H 5.138 . 1 82 99 9 TYR HB2 H 2.905 . 2 83 99 9 TYR HB3 H 3.045 . 2 84 99 9 TYR HD1 H 6.650 . 3 85 99 9 TYR HD2 H 6.650 . 3 86 99 9 TYR HE1 H 6.510 . 3 87 99 9 TYR HE2 H 6.510 . 3 88 99 9 TYR CA C 56.104 . 1 89 99 9 TYR CB C 39.711 . 1 90 99 9 TYR CD1 C 133.594 . 3 91 99 9 TYR CD2 C 133.594 . 3 92 99 9 TYR CE1 C 116.951 . 3 93 99 9 TYR CE2 C 116.951 . 3 94 99 9 TYR N N 120.910 . 1 95 100 10 VAL H H 8.543 . 1 96 100 10 VAL HA H 4.471 . 1 97 100 10 VAL HB H 1.942 . 1 98 100 10 VAL HG1 H 0.931 . 2 99 100 10 VAL HG2 H 0.931 . 2 100 100 10 VAL CA C 61.527 . 1 101 100 10 VAL CB C 32.477 . 1 102 100 10 VAL CG1 C 21.289 . 1 103 100 10 VAL CG2 C 21.289 . 1 104 100 10 VAL N N 121.701 . 1 105 101 11 ASP H H 8.949 . 1 106 101 11 ASP HA H 4.775 . 1 107 101 11 ASP HB2 H 2.762 . 2 108 101 11 ASP HB3 H 3.254 . 2 109 101 11 ASP CA C 52.905 . 1 110 101 11 ASP CB C 41.820 . 1 111 101 11 ASP N N 128.195 . 1 112 102 12 GLU H H 9.821 . 1 113 102 12 GLU HA H 4.109 . 1 114 102 12 GLU HB2 H 1.993 . 2 115 102 12 GLU HB3 H 2.104 . 2 116 102 12 GLU HG2 H 2.332 . 2 117 102 12 GLU HG3 H 2.332 . 2 118 102 12 GLU CA C 59.284 . 1 119 102 12 GLU CB C 28.886 . 1 120 102 12 GLU CG C 36.291 . 1 121 102 12 GLU N N 119.095 . 1 122 103 13 ASN H H 8.310 . 1 123 103 13 ASN HA H 4.869 . 1 124 103 13 ASN HB2 H 2.986 . 2 125 103 13 ASN HB3 H 2.986 . 2 126 103 13 ASN HD21 H 7.875 . 2 127 103 13 ASN HD22 H 6.928 . 2 128 103 13 ASN CA C 52.775 . 1 129 103 13 ASN CB C 39.192 . 1 130 103 13 ASN N N 117.268 . 1 131 103 13 ASN ND2 N 114.895 . 1 132 104 14 GLY H H 8.270 . 1 133 104 14 GLY HA2 H 3.542 . 2 134 104 14 GLY HA3 H 4.200 . 2 135 104 14 GLY CA C 45.566 . 1 136 104 14 GLY N N 109.352 . 1 137 105 15 GLU H H 8.267 . 1 138 105 15 GLU HA H 4.408 . 1 139 105 15 GLU HB2 H 1.988 . 2 140 105 15 GLU HB3 H 1.969 . 2 141 105 15 GLU HG2 H 2.251 . 2 142 105 15 GLU HG3 H 2.106 . 2 143 105 15 GLU CA C 55.565 . 1 144 105 15 GLU CB C 31.035 . 1 145 105 15 GLU CG C 36.535 . 1 146 105 15 GLU N N 123.342 . 1 147 106 16 THR H H 8.739 . 1 148 106 16 THR HA H 4.547 . 1 149 106 16 THR HB H 4.003 . 1 150 106 16 THR HG2 H 1.092 . 1 151 106 16 THR CA C 63.780 . 1 152 106 16 THR CB C 68.939 . 1 153 106 16 THR CG2 C 21.540 . 1 154 106 16 THR N N 121.505 . 1 155 107 17 LYS H H 9.024 . 1 156 107 17 LYS HA H 4.625 . 1 157 107 17 LYS HB2 H 0.653 . 2 158 107 17 LYS HB3 H 1.582 . 2 159 107 17 LYS HG2 H 1.307 . 2 160 107 17 LYS HG3 H 1.187 . 2 161 107 17 LYS HD2 H 1.760 . 2 162 107 17 LYS HD3 H 1.651 . 2 163 107 17 LYS HE2 H 2.974 . 2 164 107 17 LYS HE3 H 2.974 . 2 165 107 17 LYS CA C 53.530 . 1 166 107 17 LYS CB C 35.784 . 1 167 107 17 LYS CG C 24.631 . 1 168 107 17 LYS CD C 28.533 . 1 169 107 17 LYS CE C 42.542 . 1 170 107 17 LYS N N 130.046 . 1 171 108 18 THR H H 8.118 . 1 172 108 18 THR HA H 5.544 . 1 173 108 18 THR HB H 4.284 . 1 174 108 18 THR HG2 H 1.186 . 1 175 108 18 THR CA C 59.786 . 1 176 108 18 THR CB C 72.347 . 1 177 108 18 THR CG2 C 21.410 . 1 178 108 18 THR N N 108.872 . 1 179 109 19 TRP H H 9.252 . 1 180 109 19 TRP HA H 5.710 . 1 181 109 19 TRP HB2 H 3.243 . 2 182 109 19 TRP HB3 H 3.421 . 2 183 109 19 TRP HD1 H 7.992 . 1 184 109 19 TRP HE1 H 10.260 . 1 185 109 19 TRP HE3 H 6.888 . 1 186 109 19 TRP HZ2 H 6.995 . 4 187 109 19 TRP HZ3 H 6.514 . 4 188 109 19 TRP HH2 H 7.038 . 1 189 109 19 TRP CA C 55.374 . 1 190 109 19 TRP CB C 32.731 . 1 191 109 19 TRP CD1 C 128.202 . 1 192 109 19 TRP CE3 C 119.998 . 1 193 109 19 TRP CZ2 C 116.248 . 4 194 109 19 TRP CZ3 C 122.577 . 4 195 109 19 TRP CH2 C 126.093 . 1 196 109 19 TRP N N 122.234 . 1 197 109 19 TRP NE1 N 133.707 . 1 198 110 20 THR H H 8.373 . 1 199 110 20 THR HA H 4.372 . 1 200 110 20 THR HB H 4.359 . 1 201 110 20 THR HG2 H 1.319 . 1 202 110 20 THR CA C 62.659 . 1 203 110 20 THR CB C 70.533 . 1 204 110 20 THR CG2 C 21.777 . 1 205 110 20 THR N N 120.040 . 1 206 111 21 GLY HA2 H 0.970 . 2 207 111 21 GLY HA3 H 3.695 . 2 208 111 21 GLY CA C 44.525 . 1 209 112 22 GLN H H 7.156 . 1 210 112 22 GLN HA H 4.506 . 1 211 112 22 GLN HB2 H 1.843 . 2 212 112 22 GLN HB3 H 2.075 . 2 213 112 22 GLN HG2 H 2.203 . 2 214 112 22 GLN HG3 H 2.203 . 2 215 112 22 GLN HE21 H 7.496 . 2 216 112 22 GLN HE22 H 6.863 . 2 217 112 22 GLN CA C 54.637 . 1 218 112 22 GLN CB C 30.541 . 1 219 112 22 GLN CG C 33.783 . 1 220 112 22 GLN N N 118.640 . 1 221 112 22 GLN NE2 N 113.313 . 1 222 113 23 GLY H H 8.810 . 1 223 113 23 GLY HA2 H 3.814 . 2 224 113 23 GLY HA3 H 4.273 . 2 225 113 23 GLY CA C 44.996 . 1 226 113 23 GLY N N 112.547 . 1 227 114 24 ARG H H 8.412 . 1 228 114 24 ARG HA H 4.144 . 1 229 114 24 ARG HB2 H 1.685 . 2 230 114 24 ARG HB3 H 1.685 . 2 231 114 24 ARG HG2 H 1.675 . 2 232 114 24 ARG HG3 H 1.596 . 2 233 114 24 ARG HD2 H 3.168 . 2 234 114 24 ARG HD3 H 3.168 . 2 235 114 24 ARG CA C 56.298 . 1 236 114 24 ARG CB C 30.531 . 1 237 114 24 ARG CG C 27.036 . 1 238 114 24 ARG CD C 43.533 . 1 239 114 24 ARG N N 122.421 . 1 240 115 25 THR H H 8.297 . 1 241 115 25 THR HA H 3.285 . 1 242 115 25 THR HB H 3.533 . 1 243 115 25 THR HG2 H 0.706 . 1 244 115 25 THR CA C 60.781 . 1 245 115 25 THR CB C 69.441 . 1 246 115 25 THR CG2 C 21.279 . 1 247 115 25 THR N N 122.877 . 1 248 116 26 PRO HA H 3.843 . 1 249 116 26 PRO HB2 H 0.534 . 2 250 116 26 PRO HB3 H 1.852 . 2 251 116 26 PRO HG2 H 1.198 . 2 252 116 26 PRO HG3 H 0.858 . 2 253 116 26 PRO HD2 H 1.744 . 2 254 116 26 PRO HD3 H 1.491 . 2 255 116 26 PRO CA C 62.532 . 1 256 116 26 PRO CB C 31.788 . 1 257 116 26 PRO CG C 27.290 . 1 258 116 26 PRO CD C 49.029 . 1 259 117 27 ALA H H 8.570 . 1 260 117 27 ALA HA H 3.760 . 1 261 117 27 ALA HB H 1.408 . 1 262 117 27 ALA CA C 55.859 . 1 263 117 27 ALA CB C 18.240 . 1 264 117 27 ALA N N 129.535 . 1 265 118 28 VAL H H 8.342 . 1 266 118 28 VAL HA H 3.588 . 1 267 118 28 VAL HB H 1.557 . 1 268 118 28 VAL HG1 H 1.000 . 2 269 118 28 VAL HG2 H 1.149 . 2 270 118 28 VAL CA C 66.205 . 1 271 118 28 VAL CB C 32.408 . 1 272 118 28 VAL CG1 C 21.041 . 1 273 118 28 VAL CG2 C 22.541 . 1 274 118 28 VAL N N 115.882 . 1 275 119 29 ILE H H 6.065 . 1 276 119 29 ILE HA H 2.994 . 1 277 119 29 ILE HB H 0.887 . 1 278 119 29 ILE HG12 H 0.334 . 1 279 119 29 ILE HG13 H -0.704 . 1 280 119 29 ILE HG2 H 0.150 . 1 281 119 29 ILE HD1 H 0.103 . 1 282 119 29 ILE CA C 64.671 . 1 283 119 29 ILE CB C 37.137 . 1 284 119 29 ILE CG1 C 27.287 . 1 285 119 29 ILE CG2 C 16.041 . 1 286 119 29 ILE CD1 C 12.659 . 1 287 119 29 ILE N N 119.877 . 1 288 120 30 LYS H H 7.731 . 1 289 120 30 LYS HA H 3.793 . 1 290 120 30 LYS HB2 H 1.339 . 2 291 120 30 LYS HB3 H 1.691 . 2 292 120 30 LYS HG2 H 1.303 . 2 293 120 30 LYS HG3 H 1.253 . 2 294 120 30 LYS HD2 H 1.510 . 2 295 120 30 LYS HD3 H 1.510 . 2 296 120 30 LYS HE2 H 2.948 . 2 297 120 30 LYS HE3 H 2.948 . 2 298 120 30 LYS CA C 59.532 . 1 299 120 30 LYS CB C 32.779 . 1 300 120 30 LYS CG C 24.526 . 1 301 120 30 LYS CD C 29.534 . 1 302 120 30 LYS CE C 42.030 . 1 303 120 30 LYS N N 121.541 . 1 304 121 31 LYS H H 8.125 . 1 305 121 31 LYS HA H 4.069 . 1 306 121 31 LYS HB2 H 1.751 . 2 307 121 31 LYS HB3 H 1.751 . 2 308 121 31 LYS HG2 H 1.438 . 2 309 121 31 LYS HG3 H 1.438 . 2 310 121 31 LYS HD2 H 1.635 . 2 311 121 31 LYS HD3 H 1.635 . 2 312 121 31 LYS HE2 H 2.951 . 2 313 121 31 LYS HE3 H 2.951 . 2 314 121 31 LYS CA C 59.281 . 1 315 121 31 LYS CB C 32.658 . 1 316 121 31 LYS CG C 24.779 . 1 317 121 31 LYS CD C 29.533 . 1 318 121 31 LYS CE C 42.030 . 1 319 121 31 LYS N N 118.375 . 1 320 122 32 ALA H H 7.502 . 1 321 122 32 ALA HA H 4.243 . 1 322 122 32 ALA HB H 1.667 . 1 323 122 32 ALA CA C 55.119 . 1 324 122 32 ALA CB C 18.787 . 1 325 122 32 ALA N N 122.177 . 1 326 123 33 MET H H 8.349 . 1 327 123 33 MET HA H 4.433 . 1 328 123 33 MET HB2 H 2.182 . 2 329 123 33 MET HB3 H 2.182 . 2 330 123 33 MET HG2 H 2.308 . 2 331 123 33 MET HG3 H 2.696 . 2 332 123 33 MET HE H 2.075 . 1 333 123 33 MET CA C 58.927 . 1 334 123 33 MET CB C 33.599 . 1 335 123 33 MET CG C 31.029 . 1 336 123 33 MET CE C 16.537 . 1 337 123 33 MET N N 118.495 . 1 338 124 34 GLU H H 8.268 . 1 339 124 34 GLU HA H 4.143 . 1 340 124 34 GLU HB2 H 2.063 . 2 341 124 34 GLU HB3 H 2.142 . 2 342 124 34 GLU HG2 H 2.295 . 2 343 124 34 GLU HG3 H 2.524 . 2 344 124 34 GLU CA C 59.053 . 1 345 124 34 GLU CB C 30.536 . 1 346 124 34 GLU CG C 36.566 . 1 347 124 34 GLU N N 118.535 . 1 348 125 35 GLU H H 8.842 . 1 349 125 35 GLU HA H 4.471 . 1 350 125 35 GLU HB2 H 2.122 . 2 351 125 35 GLU HB3 H 2.122 . 2 352 125 35 GLU HG2 H 2.461 . 2 353 125 35 GLU HG3 H 2.292 . 2 354 125 35 GLU CA C 57.530 . 1 355 125 35 GLU CB C 31.258 . 1 356 125 35 GLU CG C 36.784 . 1 357 125 35 GLU N N 115.844 . 1 358 126 36 GLN H H 7.524 . 1 359 126 36 GLN HA H 4.729 . 1 360 126 36 GLN HB2 H 2.449 . 2 361 126 36 GLN HB3 H 2.338 . 2 362 126 36 GLN HG2 H 2.449 . 2 363 126 36 GLN HG3 H 2.355 . 2 364 126 36 GLN HE21 H 7.700 . 2 365 126 36 GLN HE22 H 6.840 . 2 366 126 36 GLN CA C 55.221 . 1 367 126 36 GLN CB C 30.260 . 1 368 126 36 GLN CG C 34.042 . 1 369 126 36 GLN N N 114.893 . 1 370 126 36 GLN NE2 N 112.520 . 1 371 127 37 GLY H H 7.756 . 1 372 127 37 GLY HA2 H 3.992 . 2 373 127 37 GLY HA3 H 3.992 . 2 374 127 37 GLY CA C 46.759 . 1 375 127 37 GLY N N 109.159 . 1 376 128 38 LYS H H 7.406 . 1 377 128 38 LYS HA H 4.449 . 1 378 128 38 LYS HB2 H 1.431 . 2 379 128 38 LYS HB3 H 2.080 . 2 380 128 38 LYS HG2 H 1.531 . 2 381 128 38 LYS HG3 H 1.380 . 2 382 128 38 LYS HD2 H 1.572 . 2 383 128 38 LYS HD3 H 1.572 . 2 384 128 38 LYS HE2 H 2.916 . 2 385 128 38 LYS HE3 H 2.835 . 2 386 128 38 LYS CA C 55.385 . 1 387 128 38 LYS CB C 33.213 . 1 388 128 38 LYS CG C 25.551 . 1 389 128 38 LYS CD C 28.414 . 1 390 128 38 LYS CE C 42.044 . 1 391 128 38 LYS N N 118.185 . 1 392 129 39 GLN H H 9.024 . 1 393 129 39 GLN HA H 4.728 . 1 394 129 39 GLN HB2 H 1.881 . 2 395 129 39 GLN HB3 H 2.485 . 2 396 129 39 GLN HG2 H 2.480 . 2 397 129 39 GLN HG3 H 2.480 . 2 398 129 39 GLN HE21 H 7.571 . 2 399 129 39 GLN HE22 H 6.793 . 2 400 129 39 GLN CA C 53.755 . 1 401 129 39 GLN CB C 31.346 . 1 402 129 39 GLN CG C 33.939 . 1 403 129 39 GLN N N 119.297 . 1 404 129 39 GLN NE2 N 113.550 . 1 405 130 40 LEU H H 9.016 . 1 406 130 40 LEU HA H 4.179 . 1 407 130 40 LEU HB2 H 1.747 . 2 408 130 40 LEU HB3 H 1.688 . 2 409 130 40 LEU HG H 1.665 . 1 410 130 40 LEU HD1 H 0.731 . 2 411 130 40 LEU HD2 H 0.778 . 2 412 130 40 LEU CA C 59.071 . 1 413 130 40 LEU CB C 41.111 . 1 414 130 40 LEU CG C 27.038 . 1 415 130 40 LEU CD1 C 23.787 . 1 416 130 40 LEU CD2 C 24.790 . 1 417 130 40 LEU N N 125.107 . 1 418 131 41 GLU H H 8.892 . 1 419 131 41 GLU HA H 4.203 . 1 420 131 41 GLU HB2 H 2.117 . 2 421 131 41 GLU HB3 H 2.117 . 2 422 131 41 GLU HG2 H 2.481 . 2 423 131 41 GLU HG3 H 2.391 . 2 424 131 41 GLU CA C 59.537 . 1 425 131 41 GLU CB C 29.052 . 1 426 131 41 GLU CG C 37.040 . 1 427 131 41 GLU N N 114.718 . 1 428 132 42 ASP H H 8.039 . 1 429 132 42 ASP HA H 4.467 . 1 430 132 42 ASP HB2 H 2.430 . 2 431 132 42 ASP HB3 H 2.769 . 2 432 132 42 ASP CA C 57.183 . 1 433 132 42 ASP CB C 40.593 . 1 434 132 42 ASP N N 119.959 . 1 435 133 43 PHE H H 8.424 . 1 436 133 43 PHE HA H 4.861 . 1 437 133 43 PHE HB2 H 3.244 . 2 438 133 43 PHE HB3 H 4.082 . 2 439 133 43 PHE HD1 H 7.796 . 3 440 133 43 PHE HD2 H 7.796 . 3 441 133 43 PHE HE1 H 7.217 . 3 442 133 43 PHE HE2 H 7.217 . 3 443 133 43 PHE HZ H 7.061 . 1 444 133 43 PHE CA C 58.322 . 1 445 133 43 PHE CB C 39.285 . 1 446 133 43 PHE CD1 C 133.125 . 3 447 133 43 PHE CD2 C 133.125 . 3 448 133 43 PHE CE1 C 130.781 . 3 449 133 43 PHE CE2 C 130.781 . 3 450 133 43 PHE CZ C 128.906 . 1 451 133 43 PHE N N 117.771 . 1 452 134 44 LEU H H 7.451 . 1 453 134 44 LEU HA H 4.308 . 1 454 134 44 LEU HB2 H 1.572 . 2 455 134 44 LEU HB3 H 1.735 . 2 456 134 44 LEU HG H 1.735 . 1 457 134 44 LEU HD1 H 0.706 . 2 458 134 44 LEU HD2 H 0.706 . 2 459 134 44 LEU CA C 56.147 . 1 460 134 44 LEU CB C 43.534 . 1 461 134 44 LEU CG C 27.286 . 1 462 134 44 LEU CD1 C 24.825 . 1 463 134 44 LEU CD2 C 24.825 . 1 464 134 44 LEU N N 123.287 . 1 465 135 45 ILE H H 8.198 . 1 466 135 45 ILE HA H 3.992 . 1 467 135 45 ILE HB H 1.583 . 1 468 135 45 ILE HG12 H 1.450 . 1 469 135 45 ILE HG13 H 1.055 . 1 470 135 45 ILE HG2 H 0.853 . 1 471 135 45 ILE HD1 H 0.765 . 1 472 135 45 ILE CA C 62.532 . 1 473 135 45 ILE CB C 38.541 . 1 474 135 45 ILE CG1 C 28.780 . 1 475 135 45 ILE CG2 C 17.288 . 1 476 135 45 ILE CD1 C 13.790 . 1 477 135 45 ILE N N 124.873 . 1 478 136 46 LYS H H 8.485 . 1 479 136 46 LYS HA H 4.334 . 1 480 136 46 LYS HB2 H 1.807 . 2 481 136 46 LYS HB3 H 1.736 . 2 482 136 46 LYS HG2 H 1.408 . 2 483 136 46 LYS HG3 H 1.408 . 2 484 136 46 LYS HD2 H 1.683 . 2 485 136 46 LYS HD3 H 1.683 . 2 486 136 46 LYS HE2 H 3.022 . 2 487 136 46 LYS HE3 H 3.022 . 2 488 136 46 LYS CA C 56.273 . 1 489 136 46 LYS CB C 33.182 . 1 490 136 46 LYS CG C 24.788 . 1 491 136 46 LYS CD C 29.037 . 1 492 136 46 LYS CE C 42.280 . 1 493 136 46 LYS N N 128.039 . 1 494 137 47 GLU H H 8.378 . 1 495 137 47 GLU HA H 4.258 . 1 496 137 47 GLU HB2 H 1.917 . 2 497 137 47 GLU HB3 H 2.017 . 2 498 137 47 GLU HG2 H 2.262 . 2 499 137 47 GLU HG3 H 2.204 . 2 500 137 47 GLU CA C 56.589 . 1 501 137 47 GLU CB C 30.287 . 1 502 137 47 GLU CG C 36.285 . 1 503 137 47 GLU N N 122.811 . 1 504 138 48 LEU H H 8.272 . 1 505 138 48 LEU HA H 4.268 . 1 506 138 48 LEU HB2 H 1.596 . 2 507 138 48 LEU HB3 H 1.515 . 2 508 138 48 LEU HG H 1.602 . 1 509 138 48 LEU HD1 H 0.846 . 2 510 138 48 LEU HD2 H 0.913 . 2 511 138 48 LEU CA C 55.365 . 1 512 138 48 LEU CB C 42.532 . 1 513 138 48 LEU CG C 27.034 . 1 514 138 48 LEU CD1 C 23.532 . 1 515 138 48 LEU CD2 C 25.031 . 1 516 138 48 LEU N N 123.840 . 1 517 139 49 GLU H H 8.260 . 1 518 139 49 GLU HA H 4.166 . 1 519 139 49 GLU HB2 H 1.892 . 2 520 139 49 GLU HB3 H 1.892 . 2 521 139 49 GLU HG2 H 2.143 . 2 522 139 49 GLU HG3 H 2.143 . 2 523 139 49 GLU CA C 56.612 . 1 524 139 49 GLU CB C 30.526 . 1 525 139 49 GLU CG C 36.286 . 1 526 139 49 GLU N N 121.622 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 186,187 193,194 stop_ save_