data_17419 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF THE CYTIDINE REPRESSOR DNA BINDING DOMAIN IN PRESENCE OF OPERATOR HALF-SITE DNA ; _BMRB_accession_number 17419 _BMRB_flat_file_name bmr17419.str _Entry_type original _Submission_date 2011-01-20 _Accession_date 2011-01-20 _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 2014-07-15 update BMRB 'update entry citation' 2011-08-03 original author 'original release' 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_ISSN 1520-4995 _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 'HTH-TYPE TRANSCRIPTIONAL REPRESSOR CYTR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HTH-TYPE TRANSCRIPTIONAL REPRESSOR CYTR' $HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR 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_HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR _Molecular_mass 7402.684 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; MKAKKQETAATMKDVALKAK VSTATVSRALMNPDKVSQAT RNRVEKAAREVGYLPQPMGR NVKRNES ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 ALA 4 LYS 5 LYS 6 GLN 7 GLU 8 THR 9 ALA 10 ALA 11 THR 12 MET 13 LYS 14 ASP 15 VAL 16 ALA 17 LEU 18 LYS 19 ALA 20 LYS 21 VAL 22 SER 23 THR 24 ALA 25 THR 26 VAL 27 SER 28 ARG 29 ALA 30 LEU 31 MET 32 ASN 33 PRO 34 ASP 35 LYS 36 VAL 37 SER 38 GLN 39 ALA 40 THR 41 ARG 42 ASN 43 ARG 44 VAL 45 GLU 46 LYS 47 ALA 48 ALA 49 ARG 50 GLU 51 VAL 52 GLY 53 TYR 54 LEU 55 PRO 56 GLN 57 PRO 58 MET 59 GLY 60 ARG 61 ASN 62 VAL 63 LYS 64 ARG 65 ASN 66 GLU 67 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17634 CytR_DBD 98.51 66 100.00 100.00 1.64e-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 2.16e-38 PDB 2LCV "Structure Of The Cytidine Repressor Dna-Binding Domain; An Alternate Calculation" 70.15 47 100.00 100.00 6.60e-23 DBJ BAB38284 "transcriptional regulator CytR [Escherichia coli O157:H7 str. Sakai]" 100.00 341 100.00 100.00 1.30e-33 DBJ BAE77376 "DNA-binding transcriptional dual regulator [Escherichia coli str. K12 substr. W3110]" 100.00 341 100.00 100.00 1.30e-33 DBJ BAG79747 "transcriptional repressor [Escherichia coli SE11]" 100.00 341 100.00 100.00 1.30e-33 DBJ BAI27816 "DNA-binding transcriptional dual regulator CytR [Escherichia coli O26:H11 str. 11368]" 100.00 341 100.00 100.00 1.30e-33 DBJ BAI33290 "DNA-binding transcriptional dual regulator CytR [Escherichia coli O103:H2 str. 12009]" 100.00 341 100.00 100.00 1.30e-33 EMBL CAA27318 "unnamed protein product [Escherichia coli K-12]" 100.00 341 100.00 100.00 1.30e-33 EMBL CAP78391 "HTH-type transcriptional repressor cytR [Escherichia coli LF82]" 100.00 341 100.00 100.00 1.30e-33 EMBL CAQ34285 "CytR transcriptional repressor [Escherichia coli BL21(DE3)]" 100.00 341 100.00 100.00 1.30e-33 EMBL CAR00910 "DNA-binding transcriptional dual regulator [Escherichia coli IAI1]" 100.00 341 100.00 100.00 1.30e-33 EMBL CAR05564 "DNA-binding transcriptional dual regulator [Escherichia coli S88]" 100.00 341 100.00 100.00 1.30e-33 GB AAA24417 "cytR gene product, partial [Escherichia coli]" 100.00 80 100.00 100.00 3.88e-38 GB AAB03066 "CG Site No. 887 [Escherichia coli str. K-12 substr. MG1655]" 100.00 341 100.00 100.00 1.30e-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 1.30e-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 1.30e-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 1.30e-33 REF NP_312888 "DNA-binding transcriptional regulator CytR [Escherichia coli O157:H7 str. Sakai]" 100.00 341 100.00 100.00 1.30e-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 1.30e-33 REF NP_709738 "DNA-binding transcriptional regulator CytR [Shigella flexneri 2a str. 301]" 100.00 341 100.00 100.00 1.30e-33 REF WP_000644802 "MULTISPECIES: transcriptional regulator [Escherichia]" 101.49 342 97.06 97.06 8.32e-31 REF WP_000644884 "MULTISPECIES: transcriptional regulator [Escherichia]" 100.00 341 97.01 98.51 1.52e-32 SP P0ACN7 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 1.30e-33 SP P0ACN8 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 1.30e-33 SP P0ACN9 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 1.30e-33 SP P0ACP0 "RecName: Full=HTH-type transcriptional repressor CytR" 100.00 341 100.00 100.00 1.30e-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 _Gene_mnemonic $HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR 'E. coli' 562 Bacteria . Escherichia coli 'B3934, CYTR, JW3905' 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 $HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR 'recombinant technology' . ESCHERICHIA COLI 'BL21 (DE3) PLYSS' PSS485DBD 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 $HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR 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' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR 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' stop_ save_ save_sample_3 _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 $HTH-TYPE_TRANSCRIPTIONAL_REPRESSOR_CYTR 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' 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_3 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 . 'Not defined' 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_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HTH-TYPE TRANSCRIPTIONAL REPRESSOR CYTR' _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 2 LYS CA C 56.4808 . 1 2 2 2 LYS CB C 33.2612 . 1 3 3 3 ALA H H 8.3759 . 1 4 3 3 ALA HA H 4.3780 . 1 5 3 3 ALA HB H 1.4162 . . 6 3 3 ALA CA C 52.3460 . 1 7 3 3 ALA CB C 19.6097 . 1 8 3 3 ALA N N 126.1333 . 1 9 4 4 LYS H H 8.2816 . 1 10 4 4 LYS CA C 56.2606 . 1 11 4 4 LYS CB C 33.3463 . 1 12 4 4 LYS N N 121.3200 . 1 13 5 5 LYS H H 8.3559 . 1 14 5 5 LYS CA C 56.4255 . 1 15 5 5 LYS CB C 33.2387 . 1 16 5 5 LYS N N 123.2627 . 1 17 6 6 GLN H H 8.4244 . 1 18 6 6 GLN HA H 4.3464 . 1 19 6 6 GLN HB2 H 2.0634 . . 20 6 6 GLN HB3 H 2.1344 . . 21 6 6 GLN HG2 H 2.4230 . . 22 6 6 GLN HG3 H 2.4230 . . 23 6 6 GLN CA C 56.0064 . 1 24 6 6 GLN CB C 29.7147 . 1 25 6 6 GLN CG C 33.7464 . 1 26 6 6 GLN N N 122.0811 . 1 27 7 7 GLU H H 8.5469 . 1 28 7 7 GLU HA H 4.4033 . 1 29 7 7 GLU HB2 H 2.0076 . . 30 7 7 GLU HB3 H 2.1444 . . 31 7 7 GLU HG2 H 2.3270 . . 32 7 7 GLU HG3 H 2.3270 . . 33 7 7 GLU CA C 56.8527 . 1 34 7 7 GLU CB C 30.4222 . 1 35 7 7 GLU CG C 36.3866 . 1 36 7 7 GLU N N 122.5524 . 1 37 8 8 THR H H 8.0900 . 1 38 8 8 THR HA H 4.4082 . 1 39 8 8 THR HB H 4.2943 . 1 40 8 8 THR HG2 H 1.2598 . . 41 8 8 THR CA C 61.3682 . 1 42 8 8 THR CB C 70.2225 . 1 43 8 8 THR CG2 C 21.7074 . 1 44 8 8 THR N N 114.8640 . 1 45 9 9 ALA H H 8.3167 . 1 46 9 9 ALA HA H 4.4488 . 1 47 9 9 ALA HB H 1.4863 . . 48 9 9 ALA CA C 52.3081 . 1 49 9 9 ALA CB C 19.8345 . 1 50 9 9 ALA N N 126.8345 . 1 51 10 10 ALA H H 8.2520 . 1 52 10 10 ALA HA H 4.7033 . 1 53 10 10 ALA HB H 1.4895 . . 54 10 10 ALA CA C 52.1822 . 1 55 10 10 ALA CB C 20.2123 . 1 56 10 10 ALA N N 123.1169 . 1 57 11 11 THR H H 9.1673 . 1 58 11 11 THR HA H 4.9864 . 1 59 11 11 THR HB H 4.7002 . 1 60 11 11 THR HG2 H 1.5044 . . 61 11 11 THR CA C 60.1933 . 1 62 11 11 THR CB C 72.5288 . 1 63 11 11 THR CG2 C 21.5880 . 1 64 11 11 THR N N 111.9912 . 1 65 12 12 MET H H 9.9749 . 1 66 12 12 MET HA H 4.9865 . 1 67 12 12 MET CA C 61.5527 . 1 68 12 12 MET CB C 31.4117 . 1 69 12 12 MET N N 120.4865 . 1 70 13 13 LYS H H 8.2488 . 1 71 13 13 LYS HA H 4.0142 . 1 72 13 13 LYS HB2 H 1.8558 . . 73 13 13 LYS HB3 H 1.8878 . . 74 13 13 LYS HG2 H 1.1482 . . 75 13 13 LYS HG3 H 1.1482 . . 76 13 13 LYS HE2 H 2.6871 . . 77 13 13 LYS HE3 H 2.6871 . . 78 13 13 LYS CA C 59.5029 . 1 79 13 13 LYS CB C 31.7587 . 1 80 13 13 LYS N N 120.5217 . 1 81 14 14 ASP H H 7.4681 . 1 82 14 14 ASP HA H 4.4364 . 1 83 14 14 ASP HB2 H 2.6989 . . 84 14 14 ASP HB3 H 3.1303 . . 85 14 14 ASP CA C 57.9174 . 1 86 14 14 ASP CB C 41.3124 . 1 87 14 14 ASP N N 119.0483 . 1 88 15 15 VAL H H 7.3484 . 1 89 15 15 VAL HA H 3.2829 . 1 90 15 15 VAL HB H 2.2218 . 1 91 15 15 VAL HG1 H 0.7830 . . 92 15 15 VAL HG2 H 0.8130 . . 93 15 15 VAL CA C 66.1897 . 1 94 15 15 VAL CB C 31.1959 . 1 95 15 15 VAL CG1 C 22.7154 . . 96 15 15 VAL CG2 C 23.7436 . . 97 15 15 VAL N N 119.2148 . 1 98 16 16 ALA H H 8.6131 . 1 99 16 16 ALA HA H 3.5221 . 1 100 16 16 ALA HB H 1.5182 . . 101 16 16 ALA CA C 55.7216 . 1 102 16 16 ALA CB C 18.1930 . 1 103 16 16 ALA N N 123.5193 . 1 104 17 17 LEU H H 7.9833 . 1 105 17 17 LEU HA H 4.2291 . 1 106 17 17 LEU HB2 H 1.6630 . . 107 17 17 LEU HB3 H 1.8808 . . 108 17 17 LEU HG H 1.8715 . 1 109 17 17 LEU HD1 H 0.9866 . . 110 17 17 LEU HD2 H 1.0083 . . 111 17 17 LEU CA C 57.6228 . 1 112 17 17 LEU CB C 42.2250 . 1 113 17 17 LEU CG C 27.4273 . 1 114 17 17 LEU CD1 C 23.8155 . . 115 17 17 LEU CD2 C 25.3061 . . 116 17 17 LEU N N 116.8208 . 1 117 18 18 LYS H H 7.2834 . 1 118 18 18 LYS HA H 4.2306 . 1 119 18 18 LYS HB2 H 1.9166 . . 120 18 18 LYS HB3 H 2.0605 . . 121 18 18 LYS HG2 H 1.5718 . . 122 18 18 LYS HG3 H 1.6655 . . 123 18 18 LYS HE2 H 3.2992 . . 124 18 18 LYS HE3 H 3.2992 . . 125 18 18 LYS CA C 57.7520 . 1 126 18 18 LYS CB C 32.3708 . 1 127 18 18 LYS CG C 24.6145 . 1 128 18 18 LYS N N 118.7360 . 1 129 19 19 ALA H H 8.4871 . 1 130 19 19 ALA HA H 4.2516 . 1 131 19 19 ALA HB H 1.2955 . . 132 19 19 ALA CA C 52.3613 . 1 133 19 19 ALA CB C 19.4631 . 1 134 19 19 ALA N N 119.0152 . 1 135 20 20 LYS H H 8.0822 . 1 136 20 20 LYS HA H 4.0164 . 1 137 20 20 LYS HB2 H 1.9482 . . 138 20 20 LYS HB3 H 2.1649 . . 139 20 20 LYS HG2 H 1.4434 . . 140 20 20 LYS HG3 H 1.4434 . . 141 20 20 LYS HD2 H 1.7426 . . 142 20 20 LYS HD3 H 1.7426 . . 143 20 20 LYS HE2 H 3.0774 . . 144 20 20 LYS HE3 H 3.0774 . . 145 20 20 LYS CA C 57.2426 . 1 146 20 20 LYS CB C 28.9161 . 1 147 20 20 LYS N N 116.3420 . 1 148 21 21 VAL H H 7.8828 . 1 149 21 21 VAL HA H 4.9577 . 1 150 21 21 VAL HB H 2.3849 . 1 151 21 21 VAL HG1 H 0.6741 . . 152 21 21 VAL HG2 H 0.9176 . . 153 21 21 VAL CA C 58.6585 . 1 154 21 21 VAL CB C 35.5556 . 1 155 21 21 VAL CG1 C 18.9413 . . 156 21 21 VAL CG2 C 22.0457 . . 157 21 21 VAL N N 110.1425 . 1 158 22 22 SER H H 8.5949 . 1 159 22 22 SER HA H 4.8106 . 1 160 22 22 SER HB2 H 4.1186 . . 161 22 22 SER HB3 H 4.4591 . . 162 22 22 SER CA C 58.2312 . 1 163 22 22 SER CB C 66.7893 . 1 164 22 22 SER N N 113.9064 . 1 165 23 23 THR H H 9.0893 . 1 166 23 23 THR HA H 3.6062 . 1 167 23 23 THR HB H 4.1236 . 1 168 23 23 THR HG2 H 1.1435 . . 169 23 23 THR CA C 66.3203 . 1 170 23 23 THR CB C 67.3357 . 1 171 23 23 THR CG2 C 23.4717 . 1 172 23 23 THR N N 115.6759 . 1 173 24 24 ALA H H 8.1288 . 1 174 24 24 ALA HA H 4.0137 . 1 175 24 24 ALA HB H 1.2850 . . 176 24 24 ALA CA C 55.2653 . 1 177 24 24 ALA CB C 20.0943 . 1 178 24 24 ALA N N 123.1024 . 1 179 25 25 THR H H 7.3901 . 1 180 25 25 THR HA H 4.0392 . 1 181 25 25 THR HB H 4.3224 . 1 182 25 25 THR HG2 H 1.1731 . . 183 25 25 THR CA C 65.3486 . 1 184 25 25 THR CB C 67.2451 . 1 185 25 25 THR CG2 C 24.3009 . 1 186 25 25 THR N N 116.3212 . 1 187 26 26 VAL H H 7.6145 . 1 188 26 26 VAL HA H 3.5093 . 1 189 26 26 VAL HB H 2.2664 . 1 190 26 26 VAL HG1 H 0.8215 . . 191 26 26 VAL HG2 H 0.8872 . . 192 26 26 VAL CA C 67.3357 . 1 193 26 26 VAL CB C 31.1976 . 1 194 26 26 VAL CG1 C 21.0666 . . 195 26 26 VAL CG2 C 21.9289 . . 196 26 26 VAL N N 122.7596 . 1 197 27 27 SER H H 7.8949 . 1 198 27 27 SER HA H 4.0647 . 1 199 27 27 SER HB2 H 3.9881 . . 200 27 27 SER HB3 H 3.9881 . . 201 27 27 SER CA C 61.3495 . 1 202 27 27 SER CB C 63.6238 . 1 203 27 27 SER N N 112.1578 . 1 204 28 28 ARG H H 8.3190 . 1 205 28 28 ARG HA H 4.0130 . 1 206 28 28 ARG HB2 H 1.8647 . . 207 28 28 ARG HB3 H 1.9002 . . 208 28 28 ARG HG2 H 1.5662 . . 209 28 28 ARG HG3 H 1.6723 . . 210 28 28 ARG HD2 H 2.6978 . . 211 28 28 ARG HD3 H 2.6978 . . 212 28 28 ARG CA C 59.4268 . 1 213 28 28 ARG CB C 30.9959 . 1 214 28 28 ARG N N 116.7792 . 1 215 29 29 ALA H H 8.9019 . 1 216 29 29 ALA HA H 3.7460 . 1 217 29 29 ALA HB H 1.5501 . . 218 29 29 ALA CA C 55.4934 . 1 219 29 29 ALA CB C 19.0295 . 1 220 29 29 ALA N N 119.5479 . 1 221 30 30 LEU H H 7.7005 . 1 222 30 30 LEU HA H 4.4244 . 1 223 30 30 LEU HB2 H 1.9141 . . 224 30 30 LEU HB3 H 1.9141 . . 225 30 30 LEU HD1 H 0.9042 . . 226 30 30 LEU CA C 56.2083 . 1 227 30 30 LEU CB C 42.1268 . 1 228 30 30 LEU N N 111.3066 . 1 229 31 31 MET H H 8.4595 . 1 230 31 31 MET HA H 4.8245 . 1 231 31 31 MET HB2 H 2.1267 . . 232 31 31 MET HB3 H 2.3396 . . 233 31 31 MET HG2 H 2.6686 . . 234 31 31 MET HG3 H 3.2773 . . 235 31 31 MET HE H 2.1957 . . 236 31 31 MET CA C 55.2997 . 1 237 31 31 MET CB C 33.2510 . 1 238 31 31 MET CG C 32.2836 . 1 239 31 31 MET CE C 17.3979 . 1 240 31 31 MET N N 115.4677 . 1 241 32 32 ASN H H 9.1335 . 1 242 32 32 ASN HA H 5.1686 . 1 243 32 32 ASN HB2 H 2.6277 . . 244 32 32 ASN HB3 H 2.9831 . . 245 32 32 ASN HD21 H 6.9287 . . 246 32 32 ASN CA C 51.6688 . 1 247 32 32 ASN CB C 39.5395 . 1 248 32 32 ASN N N 119.5687 . 1 249 33 33 PRO CA C 65.6752 . 1 250 33 33 PRO CB C 31.7805 . 1 251 34 34 ASP H H 8.4335 . 1 252 34 34 ASP HA H 4.5703 . 1 253 34 34 ASP HB2 H 2.6964 . . 254 34 34 ASP HB3 H 2.7833 . . 255 34 34 ASP CA C 56.2357 . 1 256 34 34 ASP CB C 40.2197 . 1 257 34 34 ASP N N 117.1747 . 1 258 35 35 LYS H H 8.2488 . 1 259 35 35 LYS HA H 4.4424 . 1 260 35 35 LYS HB2 H 1.8476 . . 261 35 35 LYS CA C 55.7120 . 1 262 35 35 LYS CB C 33.2443 . 1 263 35 35 LYS N N 116.0090 . 1 264 36 36 VAL H H 7.6997 . 1 265 36 36 VAL HA H 4.7004 . 1 266 36 36 VAL HB H 2.0769 . 1 267 36 36 VAL HG1 H 0.9278 . . 268 36 36 VAL HG2 H 1.1557 . . 269 36 36 VAL CA C 59.5017 . 1 270 36 36 VAL CB C 34.6644 . 1 271 36 36 VAL CG1 C 21.0677 . . 272 36 36 VAL CG2 C 22.2175 . . 273 36 36 VAL N N 117.5078 . 1 274 37 37 SER H H 9.3963 . 1 275 37 37 SER HA H 4.5695 . 1 276 37 37 SER HB2 H 4.3797 . . 277 37 37 SER HB3 H 4.3797 . . 278 37 37 SER CA C 58.7716 . 1 279 37 37 SER CB C 64.4765 . 1 280 37 37 SER N N 122.1084 . 1 281 38 38 GLN H H 9.0919 . 1 282 38 38 GLN HA H 3.9282 . 1 283 38 38 GLN HB2 H 2.1751 . . 284 38 38 GLN HB3 H 2.2622 . . 285 38 38 GLN HG2 H 2.4759 . . 286 38 38 GLN HG3 H 2.4759 . . 287 38 38 GLN HE21 H 7.0362 . . 288 38 38 GLN HE22 H 7.6658 . . 289 38 38 GLN CA C 60.1101 . 1 290 38 38 GLN CB C 28.5503 . 1 291 38 38 GLN CG C 33.9222 . 1 292 38 38 GLN N N 123.9403 . 1 293 39 39 ALA H H 8.7510 . 1 294 39 39 ALA HA H 4.2124 . 1 295 39 39 ALA HB H 1.5258 . . 296 39 39 ALA CA C 55.3904 . 1 297 39 39 ALA CB C 18.2655 . 1 298 39 39 ALA N N 120.4014 . 1 299 40 40 THR H H 7.7335 . 1 300 40 40 THR HA H 3.8523 . 1 301 40 40 THR HB H 4.3710 . 1 302 40 40 THR HG2 H 1.1438 . . 303 40 40 THR CA C 66.0354 . 1 304 40 40 THR CB C 67.0882 . 1 305 40 40 THR CG2 C 24.0865 . 1 306 40 40 THR N N 118.6111 . 1 307 41 41 ARG H H 9.0008 . 1 308 41 41 ARG HA H 3.7102 . 1 309 41 41 ARG HB2 H 2.0116 . . 310 41 41 ARG HB3 H 2.0116 . . 311 41 41 ARG HD2 H 3.3948 . . 312 41 41 ARG HD3 H 3.3948 . . 313 41 41 ARG CA C 61.0756 . 1 314 41 41 ARG CB C 30.0000 . 1 315 41 41 ARG N N 123.8570 . 1 316 42 42 ASN H H 8.2462 . 1 317 42 42 ASN HA H 4.5434 . 1 318 42 42 ASN HB2 H 2.9076 . . 319 42 42 ASN HB3 H 3.0056 . . 320 42 42 ASN CA C 56.5074 . 1 321 42 42 ASN CB C 38.4385 . 1 322 42 42 ASN N N 116.5710 . 1 323 43 43 ARG H H 7.7679 . 1 324 43 43 ARG HA H 4.1630 . 1 325 43 43 ARG HB2 H 2.0193 . . 326 43 43 ARG HB3 H 2.1286 . . 327 43 43 ARG CA C 59.9901 . 1 328 43 43 ARG CB C 31.0133 . 1 329 43 43 ARG N N 120.2498 . 1 330 44 44 VAL H H 8.4910 . 1 331 44 44 VAL HA H 3.3831 . 1 332 44 44 VAL HB H 2.1278 . 1 333 44 44 VAL HG1 H 0.8741 . . 334 44 44 VAL HG2 H 0.9552 . . 335 44 44 VAL CA C 67.3638 . 1 336 44 44 VAL CB C 31.3495 . 1 337 44 44 VAL CG1 C 24.0117 . . 338 44 44 VAL CG2 C 22.8044 . . 339 44 44 VAL N N 120.6505 . 1 340 45 45 GLU H H 8.7354 . 1 341 45 45 GLU HA H 3.8770 . 1 342 45 45 GLU HB2 H 2.1150 . . 343 45 45 GLU HB3 H 2.2279 . . 344 45 45 GLU HG2 H 2.2335 . . 345 45 45 GLU HG3 H 2.5250 . . 346 45 45 GLU CA C 60.6734 . 1 347 45 45 GLU CB C 29.5741 . 1 348 45 45 GLU CG C 36.8615 . 1 349 45 45 GLU N N 120.0475 . 1 350 46 46 LYS H H 7.8715 . 1 351 46 46 LYS HA H 4.0650 . 1 352 46 46 LYS HB2 H 1.9777 . . 353 46 46 LYS HB3 H 1.9777 . . 354 46 46 LYS HG2 H 1.4846 . . 355 46 46 LYS HG3 H 1.6001 . . 356 46 46 LYS CA C 59.8193 . 1 357 46 46 LYS CB C 32.7769 . 1 358 46 46 LYS N N 118.6944 . 1 359 47 47 ALA H H 7.7833 . 1 360 47 47 ALA HA H 4.2527 . 1 361 47 47 ALA HB H 1.5853 . . 362 47 47 ALA CA C 54.9795 . 1 363 47 47 ALA CB C 19.9655 . 1 364 47 47 ALA N N 121.6207 . 1 365 48 48 ALA H H 9.0762 . 1 366 48 48 ALA HA H 4.1159 . 1 367 48 48 ALA HB H 1.6934 . . 368 48 48 ALA CA C 55.6218 . 1 369 48 48 ALA CB C 17.4744 . 1 370 48 48 ALA N N 119.3605 . 1 371 49 49 ARG H H 7.8923 . 1 372 49 49 ARG HA H 4.3235 . 1 373 49 49 ARG HB2 H 1.9817 . . 374 49 49 ARG HB3 H 2.0974 . . 375 49 49 ARG HG2 H 1.6909 . . 376 49 49 ARG HG3 H 1.6909 . . 377 49 49 ARG HD2 H 3.3143 . . 378 49 49 ARG HD3 H 3.3143 . . 379 49 49 ARG CA C 59.1814 . 1 380 49 49 ARG CB C 30.2145 . 1 381 49 49 ARG N N 118.1739 . 1 382 50 50 GLU H H 8.1390 . 1 383 50 50 GLU HA H 4.1062 . 1 384 50 50 GLU HB2 H 2.1124 . . 385 50 50 GLU HB3 H 2.3436 . . 386 50 50 GLU HG2 H 2.3100 . . 387 50 50 GLU HG3 H 2.5924 . . 388 50 50 GLU CA C 59.7499 . 1 389 50 50 GLU CB C 30.0011 . 1 390 50 50 GLU CG C 36.7366 . 1 391 50 50 GLU N N 120.2438 . 1 392 51 51 VAL H H 8.0088 . 1 393 51 51 VAL HA H 4.4585 . 1 394 51 51 VAL HB H 2.5166 . 1 395 51 51 VAL HG1 H 1.0329 . . 396 51 51 VAL CA C 61.3869 . 1 397 51 51 VAL CB C 32.0652 . 1 398 51 51 VAL CG1 C 20.9012 . . 399 51 51 VAL CG2 C 20.9012 . . 400 51 51 VAL N N 110.0364 . 1 401 52 52 GLY H H 7.6674 . 1 402 52 52 GLY HA2 H 3.8588 . . 403 52 52 GLY HA3 H 4.1235 . . 404 52 52 GLY CA C 46.2102 . 1 405 52 52 GLY N N 109.5060 . 1 406 53 53 TYR H H 8.4068 . 1 407 53 53 TYR HA H 4.1875 . 1 408 53 53 TYR HB2 H 2.5165 . . 409 53 53 TYR HB3 H 2.6852 . . 410 53 53 TYR HE1 H 6.6573 . . 411 53 53 TYR HE2 H 6.6573 . . 412 53 53 TYR CA C 59.6622 . 1 413 53 53 TYR CB C 40.2542 . 1 414 53 53 TYR N N 121.5832 . 1 415 54 54 LEU H H 7.3843 . 1 416 54 54 LEU HA H 4.6790 . 1 417 54 54 LEU HB2 H 1.4022 . . 418 54 54 LEU HB3 H 1.4839 . . 419 54 54 LEU HG H 1.5433 . 1 420 54 54 LEU HD1 H 0.8938 . . 421 54 54 LEU HD2 H 0.9388 . . 422 54 54 LEU CA C 51.4771 . 1 423 54 54 LEU CB C 43.4570 . 1 424 54 54 LEU CG C 26.7763 . 1 425 54 54 LEU CD1 C 23.8600 . . 426 54 54 LEU CD2 C 25.1293 . . 427 54 54 LEU N N 127.2489 . 1 428 55 55 PRO HA H 4.3678 . 1 429 55 55 PRO HB2 H 1.9920 . . 430 55 55 PRO HB3 H 2.2804 . . 431 55 55 PRO HG2 H 1.9918 . . 432 55 55 PRO HG3 H 2.1024 . . 433 55 55 PRO HD2 H 3.6469 . . 434 55 55 PRO HD3 H 3.6469 . . 435 55 55 PRO CA C 62.7862 . 1 436 55 55 PRO CB C 32.2347 . 1 437 55 55 PRO CG C 27.4338 . 1 438 55 55 PRO CD C 50.2928 . 1 439 56 56 GLN H H 8.5063 . 1 440 56 56 GLN HA H 4.6181 . 1 441 56 56 GLN HB2 H 1.9717 . . 442 56 56 GLN HB3 H 2.1396 . . 443 56 56 GLN HG2 H 2.4437 . . 444 56 56 GLN HG3 H 2.4437 . . 445 56 56 GLN HE21 H 6.8594 . . 446 56 56 GLN CA C 53.6697 . 1 447 56 56 GLN CB C 29.1753 . 1 448 56 56 GLN CG C 33.2954 . 1 449 56 56 GLN N N 121.5230 . 1 450 57 57 PRO HA H 4.4680 . 1 451 57 57 PRO HB2 H 1.9608 . . 452 57 57 PRO HB3 H 2.3392 . . 453 57 57 PRO HG2 H 2.0595 . . 454 57 57 PRO HG3 H 2.0829 . . 455 57 57 PRO HD2 H 3.6999 . . 456 57 57 PRO HD3 H 3.7281 . . 457 57 57 PRO CA C 63.4954 . 1 458 57 57 PRO CB C 31.9620 . 1 459 57 57 PRO CG C 28.0885 . 1 460 57 57 PRO CD C 50.5656 . 1 461 58 58 MET H H 8.4291 . 1 462 58 58 MET HA H 4.5254 . 1 463 58 58 MET HB2 H 2.0995 . . 464 58 58 MET HB3 H 2.1668 . . 465 58 58 MET HG2 H 2.6377 . . 466 58 58 MET HG3 H 2.6966 . . 467 58 58 MET HE H 0.9553 . . 468 58 58 MET CA C 55.7476 . 1 469 58 58 MET CB C 33.2079 . 1 470 58 58 MET CG C 32.0467 . 1 471 58 58 MET N N 120.2457 . 1 472 59 59 GLY H H 8.3868 . 1 473 59 59 GLY HA2 H 4.0029 . . 474 59 59 GLY HA3 H 4.0029 . . 475 59 59 GLY CA C 45.5484 . 1 476 59 59 GLY N N 109.8508 . 1 477 60 60 ARG H H 8.1936 . 1 478 60 60 ARG HA H 4.3597 . 1 479 60 60 ARG HB2 H 1.7982 . . 480 60 60 ARG HB3 H 1.8819 . . 481 60 60 ARG HG2 H 1.6575 . . 482 60 60 ARG HG3 H 1.6865 . . 483 60 60 ARG HD2 H 3.2585 . . 484 60 60 ARG HD3 H 3.2585 . . 485 60 60 ARG CA C 56.3717 . 1 486 60 60 ARG CB C 30.8592 . 1 487 60 60 ARG N N 120.2487 . 1 488 61 61 ASN H H 8.5094 . 1 489 61 61 ASN HA H 4.7591 . 1 490 61 61 ASN HB2 H 2.8013 . . 491 61 61 ASN HB3 H 2.8851 . . 492 61 61 ASN CA C 53.4535 . 1 493 61 61 ASN CB C 38.9730 . 1 494 61 61 ASN N N 119.5324 . 1 495 62 62 VAL H H 7.9053 . 1 496 62 62 VAL HA H 4.1399 . 1 497 62 62 VAL HB H 2.1196 . 1 498 62 62 VAL HG1 H 0.9320 . . 499 62 62 VAL CA C 62.3503 . 1 500 62 62 VAL CB C 32.8521 . 1 501 62 62 VAL CG1 C 21.5386 . . 502 62 62 VAL CG2 C 21.5386 . . 503 62 62 VAL N N 120.0893 . 1 504 63 63 LYS H H 8.3311 . 1 505 63 63 LYS HA H 4.3714 . 1 506 63 63 LYS HB2 H 1.7884 . . 507 63 63 LYS HB3 H 1.8695 . . 508 63 63 LYS HG2 H 1.4693 . . 509 63 63 LYS HG3 H 1.5101 . . 510 63 63 LYS HD2 H 1.7508 . . 511 63 63 LYS HD3 H 1.7508 . . 512 63 63 LYS CA C 56.3005 . 1 513 63 63 LYS CB C 32.9944 . 1 514 63 63 LYS N N 125.1308 . 1 515 64 64 ARG H H 8.3473 . 1 516 64 64 ARG HA H 4.3759 . 1 517 64 64 ARG CA C 56.1167 . 1 518 64 64 ARG CB C 31.0832 . 1 519 64 64 ARG N N 122.7721 . 1 520 65 65 ASN H H 8.4899 . 1 521 65 65 ASN CA C 53.4787 . 1 522 65 65 ASN CB C 39.0579 . 1 523 65 65 ASN N N 120.1232 . 1 524 66 66 GLU H H 8.3461 . 1 525 66 66 GLU HA H 4.4157 . 1 526 66 66 GLU CA C 56.6788 . 1 527 66 66 GLU CB C 30.5799 . 1 528 66 66 GLU N N 121.6790 . 1 529 67 67 SER H H 7.9331 . 1 530 67 67 SER HA H 4.3055 . 1 531 67 67 SER HB2 H 3.8635 . . 532 67 67 SER HB3 H 3.8842 . . 533 67 67 SER CA C 60.1037 . 1 534 67 67 SER CB C 65.0112 . 1 535 67 67 SER N N 122.1271 . 1 stop_ save_