data_17634 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Cytidine Repressor DNA-Binding Domain; an alternate calculation ; _BMRB_accession_number 17634 _BMRB_flat_file_name bmr17634.str _Entry_type original _Submission_date 2011-05-10 _Accession_date 2011-05-10 _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 Moody C. L. . 2 Tretyachenko-Ladokhina V. . . 3 Senear D. F. . 4 Cocco M. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 304 "13C chemical shifts" 169 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-07 update BMRB 'update entry citation' 2011-06-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17419 . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Multiple conformations of the cytidine repressor DNA-binding domain coalesce to one upon recognition of a specific DNA surface.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21688840 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moody Colleen L. . 2 Tretyachenko-Ladokhina Vira . . 3 Laue Thomas M. . 4 Senear Donald F. . 5 Cocco Melanie J. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6622 _Page_last 6632 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytidine Repressor DNA-Binding Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CytR_DBD $CytR_DBD 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_CytR_DBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CytR_DBD _Molecular_mass 5053.923 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; KAKKQETAATMKDVALKAKV STATVSRALMNPDKVSQATR NRVEKAAREVGYLPQPMGRN VKRNES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 LYS 2 3 ALA 3 4 LYS 4 5 LYS 5 6 GLN 6 7 GLU 7 8 THR 8 9 ALA 9 10 ALA 10 11 THR 11 12 MET 12 13 LYS 13 14 ASP 14 15 VAL 15 16 ALA 16 17 LEU 17 18 LYS 18 19 ALA 19 20 LYS 20 21 VAL 21 22 SER 22 23 THR 23 24 ALA 24 25 THR 25 26 VAL 26 27 SER 27 28 ARG 28 29 ALA 29 30 LEU 30 31 MET 31 32 ASN 32 33 PRO 33 34 ASP 34 35 LYS 35 36 VAL 36 37 SER 37 38 GLN 38 39 ALA 39 40 THR 40 41 ARG 41 42 ASN 42 43 ARG 43 44 VAL 44 45 GLU 45 46 LYS 46 47 ALA 47 48 ALA 48 49 ARG 49 50 GLU 50 51 VAL 51 52 GLY 52 53 TYR 53 54 LEU 54 55 PRO 55 56 GLN 56 57 PRO 57 58 MET 58 59 GLY 59 60 ARG 60 61 ASN 61 62 VAL 62 63 LYS 63 64 ARG 64 65 ASN 65 66 GLU 66 67 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 17419 HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR 100.00 67 100.00 100.00 1.62e-37 PDB 2L8N "Nmr Structure Of The Cytidine Repressor Dna Binding Domain In Presence Of Operator Half-Site Dna" 100.00 67 100.00 100.00 1.62e-37 PDB 2LCV "Structure Of The Cytidine Repressor Dna-Binding Domain; An Alternate Calculation" 71.21 47 100.00 100.00 6.01e-23 DBJ BAB38284 "transcriptional regulator CytR [Escherichia coli O157:H7 str. Sakai]" 100.00 341 100.00 100.00 5.79e-33 DBJ BAE77376 "DNA-binding transcriptional dual regulator [Escherichia coli str. K12 substr. W3110]" 100.00 341 100.00 100.00 5.79e-33 DBJ BAG79747 "transcriptional repressor [Escherichia coli SE11]" 100.00 341 100.00 100.00 5.79e-33 DBJ BAI27816 "DNA-binding transcriptional dual regulator CytR [Escherichia coli O26:H11 str. 11368]" 100.00 341 100.00 100.00 5.79e-33 DBJ BAI33290 "DNA-binding transcriptional dual regulator CytR [Escherichia coli O103:H2 str. 12009]" 100.00 341 100.00 100.00 5.79e-33 EMBL CAA27318 "unnamed protein product [Escherichia coli K-12]" 100.00 341 100.00 100.00 5.79e-33 EMBL CAP78391 "HTH-type transcriptional repressor cytR [Escherichia coli LF82]" 100.00 341 100.00 100.00 5.79e-33 EMBL CAQ34285 "CytR transcriptional repressor [Escherichia coli BL21(DE3)]" 100.00 341 100.00 100.00 5.79e-33 EMBL CAR00910 "DNA-binding transcriptional dual regulator [Escherichia coli IAI1]" 100.00 341 100.00 100.00 5.79e-33 EMBL CAR05564 "DNA-binding transcriptional dual regulator [Escherichia coli S88]" 100.00 341 100.00 100.00 5.79e-33 GB AAA24417 "cytR gene product, partial [Escherichia coli]" 100.00 80 100.00 100.00 2.87e-37 GB AAB03066 "CG Site No. 887 [Escherichia coli str. K-12 substr. MG1655]" 100.00 341 100.00 100.00 5.79e-33 GB AAC76916 "Anti-activator for CytR-CRP nucleoside utilization regulon [Escherichia coli str. K-12 substr. MG1655]" 100.00 341 100.00 100.00 5.79e-33 GB AAG59129 "regulator for deo operon, udp, cdd, tsx, nupC, and nupG [Escherichia coli O157:H7 str. EDL933]" 100.00 341 100.00 100.00 5.79e-33 GB AAN45445 "regulator for deo operon, udp, cdd, tsx, nupC, and nupG [Shigella flexneri 2a str. 301]" 100.00 341 100.00 100.00 5.79e-33 REF NP_312888 "DNA-binding transcriptional regulator CytR [Escherichia coli O157:H7 str. Sakai]" 100.00 341 100.00 100.00 5.79e-33 REF NP_418369 "Anti-activator for CytR-CRP nucleoside utilization regulon [Escherichia coli str. K-12 substr. MG1655]" 100.00 341 100.00 100.00 5.79e-33 REF NP_709738 "DNA-binding transcriptional regulator CytR [Shigella flexneri 2a str. 301]" 100.00 341 100.00 100.00 5.79e-33 REF WP_000644802 "MULTISPECIES: transcriptional regulator [Escherichia]" 96.97 342 98.44 98.44 1.17e-30 REF WP_000644884 "MULTISPECIES: transcriptional regulator [Escherichia]" 100.00 341 96.97 98.48 6.07e-32 SP P0ACN7 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 5.79e-33 SP P0ACN8 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 5.79e-33 SP P0ACN9 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 5.79e-33 SP P0ACP0 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 5.79e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CytR_DBD E.coli 562 Bacteria . Escherichia coli 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 $CytR_DBD 'recombinant technology' . Escherichia coli BL21(DE3)pLysS pSS584DBD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.411 MM [U-15N] CYTR DBD, 1.14 MM ATTTATGCAACGCA DNA, 50 MM SODIUM PHOSPHATE, 30 MM SODIUM CHLORIDE, 1 MM EDTA, 90% H2O/10 D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CytR_DBD 0.411 mM [U-15N] 'ATTTATGCAACGCA DNA' 1.14 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 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 $CytR_DBD 1 mM '[U-13C; U-15N]' 'ATTTATGCAACGCA DNA' 1.2 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.4 MM [U-15N] CYT DBD, 0.6 MM ATTTATGCAACGCA DNA, 50 MM SODIUM PHOSPHATE, 30 MM SODIUM CHLORIDE, 1 MM EDTA, 4 % C12E5 PEG/HEXANOL, 90% H2O/10%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CytR_DBD 0.4 mM [U-15N] 'ATTTATGCAACGCA DNA' 0.6 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 30 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'C12E5 PEG/HEXANOL' 4 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'SCHWIETERS, KUSZEWSKI, TJ' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ANALYSIS_-_CCPN _Saveframe_category software _Name ANALYSIS_-_CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 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' 0.0570 . M pH 6.0 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0570 . 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 0.00 . 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 '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' HCCH-TOCSY '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CytR_DBD _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 2 1 LYS CA C 56.4808 . 1 2 2 1 LYS CB C 33.2612 . 1 3 3 2 ALA H H 8.3759 . 1 4 3 2 ALA HA H 4.3780 . 1 5 3 2 ALA HB H 1.4162 . . 6 3 2 ALA CA C 52.3460 . 1 7 3 2 ALA CB C 19.6097 . 1 8 3 2 ALA N N 126.1333 . 1 9 4 3 LYS H H 8.2816 . 1 10 4 3 LYS CA C 56.2606 . 1 11 4 3 LYS CB C 33.3463 . 1 12 4 3 LYS N N 121.3200 . 1 13 5 4 LYS H H 8.3559 . 1 14 5 4 LYS CA C 56.4255 . 1 15 5 4 LYS CB C 33.2387 . 1 16 5 4 LYS N N 123.2627 . 1 17 6 5 GLN H H 8.4244 . 1 18 6 5 GLN HA H 4.3464 . 1 19 6 5 GLN HB2 H 2.0634 . . 20 6 5 GLN HB3 H 2.1344 . . 21 6 5 GLN HG2 H 2.4230 . . 22 6 5 GLN HG3 H 2.4230 . . 23 6 5 GLN CA C 56.0064 . 1 24 6 5 GLN CB C 29.7147 . 1 25 6 5 GLN CG C 33.7464 . 1 26 6 5 GLN N N 122.0811 . 1 27 7 6 GLU H H 8.5469 . 1 28 7 6 GLU HA H 4.4033 . 1 29 7 6 GLU HB2 H 2.0076 . . 30 7 6 GLU HB3 H 2.1444 . . 31 7 6 GLU HG2 H 2.3270 . . 32 7 6 GLU HG3 H 2.3270 . . 33 7 6 GLU CA C 56.8527 . 1 34 7 6 GLU CB C 30.4222 . 1 35 7 6 GLU CG C 36.3866 . 1 36 7 6 GLU N N 122.5524 . 1 37 8 7 THR H H 8.0900 . 1 38 8 7 THR HA H 4.4082 . 1 39 8 7 THR HB H 4.2943 . 1 40 8 7 THR HG2 H 1.2598 . . 41 8 7 THR CA C 61.3682 . 1 42 8 7 THR CB C 70.2225 . 1 43 8 7 THR CG2 C 21.7074 . 1 44 8 7 THR N N 114.8640 . 1 45 9 8 ALA H H 8.3167 . 1 46 9 8 ALA HA H 4.4488 . 1 47 9 8 ALA HB H 1.4863 . . 48 9 8 ALA CA C 52.3081 . 1 49 9 8 ALA CB C 19.8345 . 1 50 9 8 ALA N N 126.8345 . 1 51 10 9 ALA H H 8.2520 . 1 52 10 9 ALA HA H 4.7033 . 1 53 10 9 ALA HB H 1.4895 . . 54 10 9 ALA CA C 52.1822 . 1 55 10 9 ALA CB C 20.2123 . 1 56 10 9 ALA N N 123.1169 . 1 57 11 10 THR H H 9.1673 . 1 58 11 10 THR HA H 4.9864 . 1 59 11 10 THR HB H 4.7002 . 1 60 11 10 THR HG2 H 1.5044 . . 61 11 10 THR CA C 60.1933 . 1 62 11 10 THR CB C 72.5288 . 1 63 11 10 THR CG2 C 21.5880 . 1 64 11 10 THR N N 111.9912 . 1 65 12 11 MET H H 9.9749 . 1 66 12 11 MET HA H 4.9865 . 1 67 12 11 MET CA C 61.5527 . 1 68 12 11 MET CB C 31.4117 . 1 69 12 11 MET N N 120.4865 . 1 70 13 12 LYS H H 8.2488 . 1 71 13 12 LYS HA H 4.0142 . 1 72 13 12 LYS HB2 H 1.8558 . . 73 13 12 LYS HB3 H 1.8878 . . 74 13 12 LYS HG2 H 1.1482 . . 75 13 12 LYS HG3 H 1.1482 . . 76 13 12 LYS HE2 H 2.6871 . . 77 13 12 LYS HE3 H 2.6871 . . 78 13 12 LYS CA C 59.5029 . 1 79 13 12 LYS CB C 31.7587 . 1 80 13 12 LYS N N 120.5217 . 1 81 14 13 ASP H H 7.4681 . 1 82 14 13 ASP HA H 4.4364 . 1 83 14 13 ASP HB2 H 2.6989 . . 84 14 13 ASP HB3 H 3.1303 . . 85 14 13 ASP CA C 57.9174 . 1 86 14 13 ASP CB C 41.3124 . 1 87 14 13 ASP N N 119.0483 . 1 88 15 14 VAL H H 7.3484 . 1 89 15 14 VAL HA H 3.2829 . 1 90 15 14 VAL HB H 2.2218 . 1 91 15 14 VAL HG1 H 0.7830 . . 92 15 14 VAL HG2 H 0.8130 . . 93 15 14 VAL CA C 66.1897 . 1 94 15 14 VAL CB C 31.1959 . 1 95 15 14 VAL CG1 C 22.7154 . . 96 15 14 VAL CG2 C 23.7436 . . 97 15 14 VAL N N 119.2148 . 1 98 16 15 ALA H H 8.6131 . 1 99 16 15 ALA HA H 3.5221 . 1 100 16 15 ALA HB H 1.5182 . . 101 16 15 ALA CA C 55.7216 . 1 102 16 15 ALA CB C 18.1930 . 1 103 16 15 ALA N N 123.5193 . 1 104 17 16 LEU H H 7.9833 . 1 105 17 16 LEU HA H 4.2291 . 1 106 17 16 LEU HB2 H 1.6630 . . 107 17 16 LEU HB3 H 1.8808 . . 108 17 16 LEU HG H 1.8715 . 1 109 17 16 LEU HD1 H 0.9866 . . 110 17 16 LEU HD2 H 1.0083 . . 111 17 16 LEU CA C 57.6228 . 1 112 17 16 LEU CB C 42.2250 . 1 113 17 16 LEU CG C 27.4273 . 1 114 17 16 LEU CD1 C 23.8155 . . 115 17 16 LEU CD2 C 25.3061 . . 116 17 16 LEU N N 116.8208 . 1 117 18 17 LYS H H 7.2834 . 1 118 18 17 LYS HA H 4.2306 . 1 119 18 17 LYS HB2 H 1.9166 . . 120 18 17 LYS HB3 H 2.0605 . . 121 18 17 LYS HG2 H 1.5718 . . 122 18 17 LYS HG3 H 1.6655 . . 123 18 17 LYS HE2 H 3.2992 . . 124 18 17 LYS HE3 H 3.2992 . . 125 18 17 LYS CA C 57.7520 . 1 126 18 17 LYS CB C 32.3708 . 1 127 18 17 LYS CG C 24.6145 . 1 128 18 17 LYS N N 118.7360 . 1 129 19 18 ALA H H 8.4871 . 1 130 19 18 ALA HA H 4.2516 . 1 131 19 18 ALA HB H 1.2955 . . 132 19 18 ALA CA C 52.3613 . 1 133 19 18 ALA CB C 19.4631 . 1 134 19 18 ALA N N 119.0152 . 1 135 20 19 LYS H H 8.0822 . 1 136 20 19 LYS HA H 4.0164 . 1 137 20 19 LYS HB2 H 1.9482 . . 138 20 19 LYS HB3 H 2.1649 . . 139 20 19 LYS HG2 H 1.4434 . . 140 20 19 LYS HG3 H 1.4434 . . 141 20 19 LYS HD2 H 1.7426 . . 142 20 19 LYS HD3 H 1.7426 . . 143 20 19 LYS HE2 H 3.0774 . . 144 20 19 LYS HE3 H 3.0774 . . 145 20 19 LYS CA C 57.2426 . 1 146 20 19 LYS CB C 28.9161 . 1 147 20 19 LYS N N 116.3420 . 1 148 21 20 VAL H H 7.8828 . 1 149 21 20 VAL HA H 4.9577 . 1 150 21 20 VAL HB H 2.3849 . 1 151 21 20 VAL HG1 H 0.6741 . . 152 21 20 VAL HG2 H 0.9176 . . 153 21 20 VAL CA C 58.6585 . 1 154 21 20 VAL CB C 35.5556 . 1 155 21 20 VAL CG1 C 18.9413 . . 156 21 20 VAL CG2 C 22.0457 . . 157 21 20 VAL N N 110.1425 . 1 158 22 21 SER H H 8.5949 . 1 159 22 21 SER HA H 4.8106 . 1 160 22 21 SER HB2 H 4.1186 . . 161 22 21 SER HB3 H 4.4591 . . 162 22 21 SER CA C 58.2312 . 1 163 22 21 SER CB C 66.7893 . 1 164 22 21 SER N N 113.9064 . 1 165 23 22 THR H H 9.0893 . 1 166 23 22 THR HA H 3.6062 . 1 167 23 22 THR HB H 4.1236 . 1 168 23 22 THR HG2 H 1.1435 . . 169 23 22 THR CA C 66.3203 . 1 170 23 22 THR CB C 67.3357 . 1 171 23 22 THR CG2 C 23.4717 . 1 172 23 22 THR N N 115.6759 . 1 173 24 23 ALA H H 8.1288 . 1 174 24 23 ALA HA H 4.0137 . 1 175 24 23 ALA HB H 1.2850 . . 176 24 23 ALA CA C 55.2653 . 1 177 24 23 ALA CB C 20.0943 . 1 178 24 23 ALA N N 123.1024 . 1 179 25 24 THR H H 7.3901 . 1 180 25 24 THR HA H 4.0392 . 1 181 25 24 THR HB H 4.3224 . 1 182 25 24 THR HG2 H 1.1731 . . 183 25 24 THR CA C 65.3486 . 1 184 25 24 THR CB C 67.2451 . 1 185 25 24 THR CG2 C 24.3009 . 1 186 25 24 THR N N 116.3212 . 1 187 26 25 VAL H H 7.6145 . 1 188 26 25 VAL HA H 3.5093 . 1 189 26 25 VAL HB H 2.2664 . 1 190 26 25 VAL HG1 H 0.8215 . . 191 26 25 VAL HG2 H 0.8872 . . 192 26 25 VAL CA C 67.3357 . 1 193 26 25 VAL CB C 31.1976 . 1 194 26 25 VAL CG1 C 21.0666 . . 195 26 25 VAL CG2 C 21.9289 . . 196 26 25 VAL N N 122.7596 . 1 197 27 26 SER H H 7.8949 . 1 198 27 26 SER HA H 4.0647 . 1 199 27 26 SER HB2 H 3.9881 . . 200 27 26 SER HB3 H 3.9881 . . 201 27 26 SER CA C 61.3495 . 1 202 27 26 SER CB C 63.6238 . 1 203 27 26 SER N N 112.1578 . 1 204 28 27 ARG H H 8.3190 . 1 205 28 27 ARG HA H 4.0130 . 1 206 28 27 ARG HB2 H 1.8647 . . 207 28 27 ARG HB3 H 1.9002 . . 208 28 27 ARG HG2 H 1.5662 . . 209 28 27 ARG HG3 H 1.6723 . . 210 28 27 ARG HD2 H 2.6978 . . 211 28 27 ARG HD3 H 2.6978 . . 212 28 27 ARG CA C 59.4268 . 1 213 28 27 ARG CB C 30.9959 . 1 214 28 27 ARG N N 116.7792 . 1 215 29 28 ALA H H 8.9019 . 1 216 29 28 ALA HA H 3.7460 . 1 217 29 28 ALA HB H 1.5501 . . 218 29 28 ALA CA C 55.4934 . 1 219 29 28 ALA CB C 19.0295 . 1 220 29 28 ALA N N 119.5479 . 1 221 30 29 LEU H H 7.7005 . 1 222 30 29 LEU HA H 4.4244 . 1 223 30 29 LEU HB2 H 1.9141 . . 224 30 29 LEU HB3 H 1.9141 . . 225 30 29 LEU HD1 H 0.9042 . . 226 30 29 LEU CA C 56.2083 . 1 227 30 29 LEU CB C 42.1268 . 1 228 30 29 LEU N N 111.3066 . 1 229 31 30 MET H H 8.4595 . 1 230 31 30 MET HA H 4.8245 . 1 231 31 30 MET HB2 H 2.1267 . . 232 31 30 MET HB3 H 2.3396 . . 233 31 30 MET HG2 H 2.6686 . . 234 31 30 MET HG3 H 3.2773 . . 235 31 30 MET HE H 2.1957 . . 236 31 30 MET CA C 55.2997 . 1 237 31 30 MET CB C 33.2510 . 1 238 31 30 MET CG C 32.2836 . 1 239 31 30 MET CE C 17.3979 . 1 240 31 30 MET N N 115.4677 . 1 241 32 31 ASN H H 9.1335 . 1 242 32 31 ASN HA H 5.1686 . 1 243 32 31 ASN HB2 H 2.6277 . . 244 32 31 ASN HB3 H 2.9831 . . 245 32 31 ASN HD22 H 6.9287 . . 246 32 31 ASN CA C 51.6688 . 1 247 32 31 ASN CB C 39.5395 . 1 248 32 31 ASN N N 119.5687 . 1 249 33 32 PRO CA C 65.6752 . 1 250 33 32 PRO CB C 31.7805 . 1 251 34 33 ASP H H 8.4335 . 1 252 34 33 ASP HA H 4.5703 . 1 253 34 33 ASP HB2 H 2.6964 . . 254 34 33 ASP HB3 H 2.7833 . . 255 34 33 ASP CA C 56.2357 . 1 256 34 33 ASP CB C 40.2197 . 1 257 34 33 ASP N N 117.1747 . 1 258 35 34 LYS H H 8.2488 . 1 259 35 34 LYS HA H 4.4424 . 1 260 35 34 LYS HB2 H 1.8476 . . 261 35 34 LYS CA C 55.7120 . 1 262 35 34 LYS CB C 33.2443 . 1 263 35 34 LYS N N 116.0090 . 1 264 36 35 VAL H H 7.6997 . 1 265 36 35 VAL HA H 4.7004 . 1 266 36 35 VAL HB H 2.0769 . 1 267 36 35 VAL HG1 H 0.9278 . . 268 36 35 VAL HG2 H 1.1557 . . 269 36 35 VAL CA C 59.5017 . 1 270 36 35 VAL CB C 34.6644 . 1 271 36 35 VAL CG1 C 21.0677 . . 272 36 35 VAL CG2 C 22.2175 . . 273 36 35 VAL N N 117.5078 . 1 274 37 36 SER H H 9.3963 . 1 275 37 36 SER HA H 4.5695 . 1 276 37 36 SER HB2 H 4.3797 . . 277 37 36 SER HB3 H 4.3797 . . 278 37 36 SER CA C 58.7716 . 1 279 37 36 SER CB C 64.4765 . 1 280 37 36 SER N N 122.1084 . 1 281 38 37 GLN H H 9.0919 . 1 282 38 37 GLN HA H 3.9282 . 1 283 38 37 GLN HB2 H 2.1751 . . 284 38 37 GLN HB3 H 2.2622 . . 285 38 37 GLN HG2 H 2.4759 . . 286 38 37 GLN HG3 H 2.4759 . . 287 38 37 GLN HE21 H 7.6658 . . 288 38 37 GLN HE22 H 7.0362 . . 289 38 37 GLN CA C 60.1101 . 1 290 38 37 GLN CB C 28.5503 . 1 291 38 37 GLN CG C 33.9222 . 1 292 38 37 GLN N N 123.9403 . 1 293 39 38 ALA H H 8.7510 . 1 294 39 38 ALA HA H 4.2124 . 1 295 39 38 ALA HB H 1.5258 . . 296 39 38 ALA CA C 55.3904 . 1 297 39 38 ALA CB C 18.2655 . 1 298 39 38 ALA N N 120.4014 . 1 299 40 39 THR H H 7.7335 . 1 300 40 39 THR HA H 3.8523 . 1 301 40 39 THR HB H 4.3710 . 1 302 40 39 THR HG2 H 1.1438 . . 303 40 39 THR CA C 66.0354 . 1 304 40 39 THR CB C 67.0882 . 1 305 40 39 THR CG2 C 24.0865 . 1 306 40 39 THR N N 118.6111 . 1 307 41 40 ARG H H 9.0008 . 1 308 41 40 ARG HA H 3.7102 . 1 309 41 40 ARG HB2 H 2.0116 . . 310 41 40 ARG HB3 H 2.0116 . . 311 41 40 ARG HD2 H 3.3948 . . 312 41 40 ARG HD3 H 3.3948 . . 313 41 40 ARG CA C 61.0756 . 1 314 41 40 ARG CB C 30.0000 . 1 315 41 40 ARG N N 123.8570 . 1 316 42 41 ASN H H 8.2462 . 1 317 42 41 ASN HA H 4.5434 . 1 318 42 41 ASN HB2 H 2.9076 . . 319 42 41 ASN HB3 H 3.0056 . . 320 42 41 ASN CA C 56.5074 . 1 321 42 41 ASN CB C 38.4385 . 1 322 42 41 ASN N N 116.5710 . 1 323 43 42 ARG H H 7.7679 . 1 324 43 42 ARG HA H 4.1630 . 1 325 43 42 ARG HB2 H 2.0193 . . 326 43 42 ARG HB3 H 2.1286 . . 327 43 42 ARG CA C 59.9901 . 1 328 43 42 ARG CB C 31.0133 . 1 329 43 42 ARG N N 120.2498 . 1 330 44 43 VAL H H 8.4910 . 1 331 44 43 VAL HA H 3.3831 . 1 332 44 43 VAL HB H 2.1278 . 1 333 44 43 VAL HG1 H 0.8741 . . 334 44 43 VAL HG2 H 0.9552 . . 335 44 43 VAL CA C 67.3638 . 1 336 44 43 VAL CB C 31.3495 . 1 337 44 43 VAL CG1 C 24.0117 . . 338 44 43 VAL CG2 C 22.8044 . . 339 44 43 VAL N N 120.6505 . 1 340 45 44 GLU H H 8.7354 . 1 341 45 44 GLU HA H 3.8770 . 1 342 45 44 GLU HB2 H 2.1150 . . 343 45 44 GLU HB3 H 2.2279 . . 344 45 44 GLU HG2 H 2.2335 . . 345 45 44 GLU HG3 H 2.5250 . . 346 45 44 GLU CA C 60.6734 . 1 347 45 44 GLU CB C 29.5741 . 1 348 45 44 GLU CG C 36.8615 . 1 349 45 44 GLU N N 120.0475 . 1 350 46 45 LYS H H 7.8715 . 1 351 46 45 LYS HA H 4.0650 . 1 352 46 45 LYS HB2 H 1.9777 . . 353 46 45 LYS HB3 H 1.9777 . . 354 46 45 LYS HG2 H 1.4846 . . 355 46 45 LYS HG3 H 1.6001 . . 356 46 45 LYS CA C 59.8193 . 1 357 46 45 LYS CB C 32.7769 . 1 358 46 45 LYS N N 118.6944 . 1 359 47 46 ALA H H 7.7833 . 1 360 47 46 ALA HA H 4.2527 . 1 361 47 46 ALA HB H 1.5853 . . 362 47 46 ALA CA C 54.9795 . 1 363 47 46 ALA CB C 19.9655 . 1 364 47 46 ALA N N 121.6207 . 1 365 48 47 ALA H H 9.0762 . 1 366 48 47 ALA HA H 4.1159 . 1 367 48 47 ALA HB H 1.6934 . . 368 48 47 ALA CA C 55.6218 . 1 369 48 47 ALA CB C 17.4744 . 1 370 48 47 ALA N N 119.3605 . 1 371 49 48 ARG H H 7.8923 . 1 372 49 48 ARG HA H 4.3235 . 1 373 49 48 ARG HB2 H 1.9817 . . 374 49 48 ARG HB3 H 2.0974 . . 375 49 48 ARG HG2 H 1.6909 . . 376 49 48 ARG HG3 H 1.6909 . . 377 49 48 ARG HD2 H 3.3143 . . 378 49 48 ARG HD3 H 3.3143 . . 379 49 48 ARG CA C 59.1814 . 1 380 49 48 ARG CB C 30.2145 . 1 381 49 48 ARG N N 118.1739 . 1 382 50 49 GLU H H 8.1390 . 1 383 50 49 GLU HA H 4.1062 . 1 384 50 49 GLU HB2 H 2.1124 . . 385 50 49 GLU HB3 H 2.3436 . . 386 50 49 GLU HG2 H 2.3100 . . 387 50 49 GLU HG3 H 2.5924 . . 388 50 49 GLU CA C 59.7499 . 1 389 50 49 GLU CB C 30.0011 . 1 390 50 49 GLU CG C 36.7366 . 1 391 50 49 GLU N N 120.2438 . 1 392 51 50 VAL H H 8.0088 . 1 393 51 50 VAL HA H 4.4585 . 1 394 51 50 VAL HB H 2.5166 . 1 395 51 50 VAL HG1 H 1.0329 . . 396 51 50 VAL CA C 61.3869 . 1 397 51 50 VAL CB C 32.0652 . 1 398 51 50 VAL CG1 C 20.9012 . . 399 51 50 VAL CG2 C 20.9012 . . 400 51 50 VAL N N 110.0364 . 1 401 52 51 GLY H H 7.6674 . 1 402 52 51 GLY HA2 H 3.8588 . . 403 52 51 GLY HA3 H 4.1235 . . 404 52 51 GLY CA C 46.2102 . 1 405 52 51 GLY N N 109.5060 . 1 406 53 52 TYR H H 8.4068 . 1 407 53 52 TYR HA H 4.1875 . 1 408 53 52 TYR HB2 H 2.5165 . . 409 53 52 TYR HB3 H 2.6852 . . 410 53 52 TYR HE1 H 6.6573 . . 411 53 52 TYR HE2 H 6.6573 . . 412 53 52 TYR CA C 59.6622 . 1 413 53 52 TYR CB C 40.2542 . 1 414 53 52 TYR N N 121.5832 . 1 415 54 53 LEU H H 7.3843 . 1 416 54 53 LEU HA H 4.6790 . 1 417 54 53 LEU HB2 H 1.4022 . . 418 54 53 LEU HB3 H 1.4839 . . 419 54 53 LEU HG H 1.5433 . 1 420 54 53 LEU HD1 H 0.8938 . . 421 54 53 LEU HD2 H 0.9388 . . 422 54 53 LEU CA C 51.4771 . 1 423 54 53 LEU CB C 43.4570 . 1 424 54 53 LEU CG C 26.7763 . 1 425 54 53 LEU CD1 C 23.8600 . . 426 54 53 LEU CD2 C 25.1293 . . 427 54 53 LEU N N 127.2489 . 1 428 55 54 PRO HA H 4.3678 . 1 429 55 54 PRO HB2 H 1.9920 . . 430 55 54 PRO HB3 H 2.2804 . . 431 55 54 PRO HG2 H 1.9918 . . 432 55 54 PRO HG3 H 2.1024 . . 433 55 54 PRO HD2 H 3.6469 . . 434 55 54 PRO HD3 H 3.6469 . . 435 55 54 PRO CA C 62.7862 . 1 436 55 54 PRO CB C 32.2347 . 1 437 55 54 PRO CG C 27.4338 . 1 438 55 54 PRO CD C 50.2928 . 1 439 56 55 GLN H H 8.5063 . 1 440 56 55 GLN HA H 4.6181 . 1 441 56 55 GLN HB2 H 1.9717 . . 442 56 55 GLN HB3 H 2.1396 . . 443 56 55 GLN HG2 H 2.4437 . . 444 56 55 GLN HG3 H 2.4437 . . 445 56 55 GLN HE21 H 6.8594 . . 446 56 55 GLN CA C 53.6697 . 1 447 56 55 GLN CB C 29.1753 . 1 448 56 55 GLN CG C 33.2954 . 1 449 56 55 GLN N N 121.5230 . 1 450 57 56 PRO HA H 4.4680 . 1 451 57 56 PRO HB2 H 1.9608 . . 452 57 56 PRO HB3 H 2.3392 . . 453 57 56 PRO HG2 H 2.0595 . . 454 57 56 PRO HG3 H 2.0829 . . 455 57 56 PRO HD2 H 3.6999 . . 456 57 56 PRO HD3 H 3.7281 . . 457 57 56 PRO CA C 63.4954 . 1 458 57 56 PRO CB C 31.9620 . 1 459 57 56 PRO CG C 28.0885 . 1 460 57 56 PRO CD C 50.5656 . 1 461 58 57 MET H H 8.4291 . 1 462 58 57 MET HA H 4.5254 . 1 463 58 57 MET HB2 H 2.0995 . . 464 58 57 MET HB3 H 2.1668 . . 465 58 57 MET HG2 H 2.6377 . . 466 58 57 MET HG3 H 2.6966 . . 467 58 57 MET HE H 0.9553 . . 468 58 57 MET CA C 55.7476 . 1 469 58 57 MET CB C 33.2079 . 1 470 58 57 MET CG C 32.0467 . 1 471 58 57 MET N N 120.2457 . 1 472 59 58 GLY H H 8.3868 . 1 473 59 58 GLY HA2 H 4.0029 . . 474 59 58 GLY HA3 H 4.0029 . . 475 59 58 GLY CA C 45.5484 . 1 476 59 58 GLY N N 109.8508 . 1 477 60 59 ARG H H 8.1936 . 1 478 60 59 ARG HA H 4.3597 . 1 479 60 59 ARG HB2 H 1.7982 . . 480 60 59 ARG HB3 H 1.8819 . . 481 60 59 ARG HG2 H 1.6575 . . 482 60 59 ARG HG3 H 1.6865 . . 483 60 59 ARG HD2 H 3.2585 . . 484 60 59 ARG HD3 H 3.2585 . . 485 60 59 ARG CA C 56.3717 . 1 486 60 59 ARG CB C 30.8592 . 1 487 60 59 ARG N N 120.2487 . 1 488 61 60 ASN H H 8.5094 . 1 489 61 60 ASN HA H 4.7591 . 1 490 61 60 ASN HB2 H 2.8013 . . 491 61 60 ASN HB3 H 2.8851 . . 492 61 60 ASN CA C 53.4535 . 1 493 61 60 ASN CB C 38.9730 . 1 494 61 60 ASN N N 119.5324 . 1 495 62 61 VAL H H 7.9053 . 1 496 62 61 VAL HA H 4.1399 . 1 497 62 61 VAL HB H 2.1196 . 1 498 62 61 VAL HG1 H 0.9320 . . 499 62 61 VAL CA C 62.3503 . 1 500 62 61 VAL CB C 32.8521 . 1 501 62 61 VAL CG1 C 21.5386 . . 502 62 61 VAL CG2 C 21.5386 . . 503 62 61 VAL N N 120.0893 . 1 504 63 62 LYS H H 8.3311 . 1 505 63 62 LYS HA H 4.3714 . 1 506 63 62 LYS HB2 H 1.7884 . . 507 63 62 LYS HB3 H 1.8695 . . 508 63 62 LYS HG2 H 1.4693 . . 509 63 62 LYS HG3 H 1.5101 . . 510 63 62 LYS HD2 H 1.7508 . . 511 63 62 LYS HD3 H 1.7508 . . 512 63 62 LYS CA C 56.3005 . 1 513 63 62 LYS CB C 32.9944 . 1 514 63 62 LYS N N 125.1308 . 1 515 64 63 ARG H H 8.3473 . 1 516 64 63 ARG HA H 4.3759 . 1 517 64 63 ARG CA C 56.1167 . 1 518 64 63 ARG CB C 31.0832 . 1 519 64 63 ARG N N 122.7721 . 1 520 65 64 ASN H H 8.4899 . 1 521 65 64 ASN CA C 53.4787 . 1 522 65 64 ASN CB C 39.0579 . 1 523 65 64 ASN N N 120.1232 . 1 524 66 65 GLU H H 8.3461 . 1 525 66 65 GLU HA H 4.4157 . 1 526 66 65 GLU CA C 56.6788 . 1 527 66 65 GLU CB C 30.5799 . 1 528 66 65 GLU N N 121.6790 . 1 529 67 66 SER H H 7.9331 . 1 530 67 66 SER HA H 4.3055 . 1 531 67 66 SER HB2 H 3.8635 . . 532 67 66 SER HB3 H 3.8842 . . 533 67 66 SER CA C 60.1037 . 1 534 67 66 SER CB C 65.0112 . 1 535 67 66 SER N N 122.1271 . 1 stop_ save_