data_17732 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complex of the C-terminal WRKY domain of AtWRKY4 and a W-box DNA ; _BMRB_accession_number 17732 _BMRB_flat_file_name bmr17732.str _Entry_type original _Submission_date 2011-06-24 _Accession_date 2011-06-24 _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 Kigawa Takanori . . 2 Watanabe Satoru . . 3 Inoue Makoto . . 4 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 599 "13C chemical shifts" 70 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2012-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Basis for Sequence-specific DNA Recognition by an Arabidopsis WRKY Transcription Factor.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22219184 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yamasaki Kazuhiko . . 2 Kigawa Takanori . . 3 Watanabe Satoru . . 4 Inoue Makoto . . 5 Yamasaki Tomoko . . 6 Seki Motoaki . . 7 Shinozaki Kazuo . . 8 Yokoyama Shigeyuki . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7683 _Page_last 7691 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex of the C-terminal WRKY domain of AtWRKY4 and a W-box DNA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label WRKY_domain $WRKY_domain ZINC_ION $ZN W-box_DNA_chain_1 $W-box_DNA_chain_1 W-box_DNA_chain_2 $W-box_DNA_chain_2 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_WRKY_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WRKY_domain _Molecular_mass 7208.253 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; GSSGSSGVQTTSEVDLLDDG YRWRKYGQKVVKGNPYPRSY YKCTTPGCGVRKHVERAATD PKAVVTTYEGKHNHDLPA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 392 GLY 2 393 SER 3 394 SER 4 395 GLY 5 396 SER 6 397 SER 7 398 GLY 8 399 VAL 9 400 GLN 10 401 THR 11 402 THR 12 403 SER 13 404 GLU 14 405 VAL 15 406 ASP 16 407 LEU 17 408 LEU 18 409 ASP 19 410 ASP 20 411 GLY 21 412 TYR 22 413 ARG 23 414 TRP 24 415 ARG 25 416 LYS 26 417 TYR 27 418 GLY 28 419 GLN 29 420 LYS 30 421 VAL 31 422 VAL 32 423 LYS 33 424 GLY 34 425 ASN 35 426 PRO 36 427 TYR 37 428 PRO 38 429 ARG 39 430 SER 40 431 TYR 41 432 TYR 42 433 LYS 43 434 CYS 44 435 THR 45 436 THR 46 437 PRO 47 438 GLY 48 439 CYS 49 440 GLY 50 441 VAL 51 442 ARG 52 443 LYS 53 444 HIS 54 445 VAL 55 446 GLU 56 447 ARG 57 448 ALA 58 449 ALA 59 450 THR 60 451 ASP 61 452 PRO 62 453 LYS 63 454 ALA 64 455 VAL 65 456 VAL 66 457 THR 67 458 THR 68 459 TYR 69 460 GLU 70 461 GLY 71 462 LYS 72 463 HIS 73 464 ASN 74 465 HIS 75 466 ASP 76 467 LEU 77 468 PRO 78 469 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WJ2 "Solution Structure Of The C-Terminal Wrky Domain Of Atwrky4" 100.00 78 100.00 100.00 2.24e-49 PDB 2LEX "Complex Of The C-Terminal Wrky Domain Of Atwrky4 And A W-Box Dna" 100.00 78 100.00 100.00 2.24e-49 stop_ save_ save_W-box_DNA_chain_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common W-box_DNA_chain_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count . _Mol_residue_sequence CGCCTTTGACCAGCGC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DG 3 3 DC 4 4 DC 5 5 DT 6 6 DT 7 7 DT 8 8 DG 9 9 DA 10 10 DC 11 11 DC 12 12 DA 13 13 DG 14 14 DC 15 15 DG 16 16 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_W-box_DNA_chain_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common W-box_DNA_chain_2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count . _Mol_residue_sequence GCGCTGGTCAAAGGCG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DG 2 2 DC 3 3 DG 4 4 DC 5 5 DT 6 6 DG 7 7 DG 8 8 DT 9 9 DC 10 10 DA 11 11 DA 12 12 DA 13 13 DG 14 14 DG 15 15 DC 16 16 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 16:52:21 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WRKY_domain thale-cress 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $WRKY_domain 'cell free synthesis' . E. "coli - cell free" . pCR2.1 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $WRKY_domain . mM 0.4 1.0 'natural abundance' $W-box_DNA_chain_1 . mM 0.4 1.0 'natural abundance' $W-box_DNA_chain_2 . mM 0.4 1.0 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 200 mM . . 'natural abundance' 'zinc chloride' 20 uM . . 'natural abundance' DTT 1 mM . . [U-2H] DSS 50 uM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $WRKY_domain . mM 0.4 1.0 'natural abundance' $W-box_DNA_chain_1 . mM 0.4 1.0 'natural abundance' $W-box_DNA_chain_2 . mM 0.4 1.0 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 200 mM . . 'natural abundance' 'zinc chloride' 20 uM . . 'natural abundance' DTT 1 mM . . [U-2H] DSS 50 uM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2d _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $WRKY_domain . mM 0.4 1.0 '[U-13C; U-15N]' $W-box_DNA_chain_1 . mM 0.4 1.0 'natural abundance' $W-box_DNA_chain_2 . mM 0.4 1.0 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 200 mM . . 'natural abundance' 'zinc chloride' 20 uM . . 'natural abundance' DTT 1 mM . . [U-2H] DSS 50 uM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $WRKY_domain . mM 0.4 1.0 [U-15N] $W-box_DNA_chain_1 . mM 0.4 1.0 [U-15N]-T $W-box_DNA_chain_2 . mM 0.4 1.0 [U-15N]-T 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 200 mM . . 'natural abundance' 'zinc chloride' 20 uM . . 'natural abundance' DTT 1 mM . . [U-2H] DSS 50 uM . . 'natural abundance' D2O 5 % . . 'natural abundance' H2O 95 % . . 'natural abundance' stop_ save_ save_sample_3p _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $WRKY_domain . mM 0.4 1.0 [U-15N] $W-box_DNA_chain_1 . mM 0.4 1.0 [U-15N]-T $W-box_DNA_chain_2 . mM 0.4 1.0 [U-15N]-T 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 200 mM . . 'natural abundance' 'zinc chloride' 20 uM . . 'natural abundance' DTT 1 mM . . [U-2H] DSS 50 uM . . 'natural abundance' 'Pf1 phage' 12 mg/mL . . 'natural abundance' D2O 5 % . . 'natural abundance' H2O 95 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Delaglio, Cornilescu, Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2d save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_IPAP-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3p save_ save_2D_1H-15N_IPAP-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $sample_3p 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' 200 . mM pH 6.0 . pH pressure 1 . atm temperature 303 . 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' 200 . mM pH 6.0 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.0 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name W-box_DNA_chain_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 1 1 DC H1' H 5.79 0.01 1 2 1 1 DC H2' H 1.97 0.01 1 3 1 1 DC H2'' H 2.43 0.01 1 4 1 1 DC H5 H 5.90 0.01 1 5 1 1 DC H6 H 7.64 0.01 1 6 2 2 DG H1 H 13.08 0.01 1 7 2 2 DG H1' H 5.94 0.01 1 8 2 2 DG H2' H 2.71 0.01 1 9 2 2 DG H2'' H 2.76 0.01 1 10 2 2 DG H8 H 7.97 0.01 1 11 3 3 DC H1' H 5.93 0.01 1 12 3 3 DC H2' H 2.43 0.01 1 13 3 3 DC H2'' H 2.51 0.01 1 14 3 3 DC H5 H 5.41 0.01 1 15 3 3 DC H6 H 7.45 0.01 1 16 4 4 DC H1' H 5.81 0.01 1 17 4 4 DC H2' H 2.27 0.01 1 18 4 4 DC H2'' H 2.68 0.01 1 19 4 4 DC H3' H 4.85 0.01 1 20 4 4 DC H5 H 5.60 0.01 1 21 4 4 DC H6 H 7.60 0.01 1 22 4 4 DC H41 H 8.17 0.01 1 23 4 4 DC H42 H 6.86 0.01 1 24 5 5 DT H1' H 6.21 0.01 1 25 5 5 DT H2' H 1.93 0.01 1 26 5 5 DT H2'' H 2.53 0.01 1 27 5 5 DT H3 H 13.88 0.01 1 28 5 5 DT H6 H 7.78 0.01 1 29 5 5 DT N3 N 159.3 0.1 1 30 6 6 DT H1' H 6.09 0.01 1 31 6 6 DT H2' H 2.09 0.01 1 32 6 6 DT H2'' H 2.55 0.01 1 33 6 6 DT H3 H 13.75 0.01 1 34 6 6 DT H6 H 7.26 0.01 1 35 6 6 DT N3 N 159.1 0.1 1 36 7 7 DT H1' H 5.48 0.01 1 37 7 7 DT H2' H 1.80 0.01 1 38 7 7 DT H2'' H 2.14 0.01 1 39 7 7 DT H3 H 13.72 0.01 1 40 7 7 DT H6 H 7.11 0.01 1 41 7 7 DT N3 N 158.9 0.1 1 42 8 8 DG H1 H 12.57 0.01 1 43 8 8 DG H1' H 5.70 0.01 1 44 8 8 DG H2' H 2.74 0.01 1 45 8 8 DG H2'' H 2.88 0.01 1 46 8 8 DG H8 H 7.94 0.01 1 47 9 9 DA H1' H 6.06 0.01 1 48 9 9 DA H2' H 2.63 0.01 1 49 9 9 DA H2'' H 2.76 0.01 1 50 9 9 DA H8 H 8.15 0.01 1 51 10 10 DC H1' H 5.93 0.01 1 52 10 10 DC H2' H 1.99 0.01 1 53 10 10 DC H2'' H 2.40 0.01 1 54 10 10 DC H5 H 5.13 0.01 1 55 10 10 DC H6 H 7.33 0.01 1 56 10 10 DC H41 H 7.82 0.01 1 57 10 10 DC H42 H 6.23 0.01 1 58 11 11 DC H1' H 5.30 0.01 1 59 11 11 DC H2' H 1.85 0.01 1 60 11 11 DC H2'' H 2.22 0.01 1 61 11 11 DC H5 H 5.42 0.01 1 62 11 11 DC H6 H 7.33 0.01 1 63 11 11 DC H41 H 8.16 0.01 1 64 11 11 DC H42 H 6.49 0.01 1 65 12 12 DA H1' H 5.91 0.01 1 66 12 12 DA H2' H 2.75 0.01 1 67 12 12 DA H2'' H 2.87 0.01 1 68 12 12 DA H8 H 8.17 0.01 1 69 13 13 DG H1 H 12.79 0.01 1 70 13 13 DG H1' H 5.69 0.01 1 71 13 13 DG H2' H 2.51 0.01 1 72 13 13 DG H2'' H 2.61 0.01 1 73 13 13 DG H8 H 7.69 0.01 1 74 14 14 DC H1' H 5.68 0.01 1 75 14 14 DC H2' H 1.88 0.01 1 76 14 14 DC H2'' H 2.33 0.01 1 77 14 14 DC H5 H 5.30 0.01 1 78 14 14 DC H6 H 7.23 0.01 1 79 14 14 DC H41 H 8.18 0.01 1 80 14 14 DC H42 H 6.30 0.01 1 81 15 15 DG H1 H 13.08 0.01 1 82 15 15 DG H1' H 5.93 0.01 1 83 15 15 DG H2' H 2.59 0.01 1 84 15 15 DG H2'' H 2.71 0.01 1 85 15 15 DG H8 H 7.87 0.01 1 86 16 16 DC H1' H 6.17 0.01 1 87 16 16 DC H2' H 2.15 0.01 1 88 16 16 DC H2'' H 2.19 0.01 1 89 16 16 DC H5 H 5.48 0.01 1 90 16 16 DC H6 H 7.43 0.01 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name W-box_DNA_chain_2 _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 17 1 DG H1' H 5.96 0.01 1 2 17 1 DG H2' H 2.59 0.01 1 3 17 1 DG H2'' H 2.76 0.01 1 4 17 1 DG H8 H 7.94 0.01 1 5 18 2 DC H1' H 5.74 0.01 1 6 18 2 DC H2' H 2.11 0.01 1 7 18 2 DC H2'' H 2.45 0.01 1 8 18 2 DC H5 H 5.39 0.01 1 9 18 2 DC H6 H 7.41 0.01 1 10 19 3 DG H1 H 12.95 0.01 1 11 19 3 DG H1' H 5.92 0.01 1 12 19 3 DG H2' H 2.64 0.01 1 13 19 3 DG H2'' H 2.73 0.01 1 14 19 3 DG H8 H 7.90 0.01 1 15 20 4 DC H1' H 5.97 0.01 1 16 20 4 DC H2' H 1.90 0.01 1 17 20 4 DC H2'' H 2.44 0.01 1 18 20 4 DC H3' H 4.83 0.01 1 19 20 4 DC H5 H 5.31 0.01 1 20 20 4 DC H6 H 7.37 0.01 1 21 21 5 DT H1' H 5.58 0.01 1 22 21 5 DT H2' H 1.91 0.01 1 23 21 5 DT H2'' H 2.29 0.01 1 24 21 5 DT H3 H 13.99 0.01 1 25 21 5 DT H3' H 4.82 0.01 1 26 21 5 DT H6 H 7.18 0.01 1 27 21 5 DT N3 N 159.1 0.1 1 28 22 6 DG H2' H 2.66 0.01 2 29 22 6 DG H2'' H 2.66 0.01 2 30 22 6 DG H1 H 12.69 0.01 1 31 22 6 DG H1' H 5.81 0.01 1 32 22 6 DG H8 H 8.12 0.01 1 33 23 7 DG H1' H 5.83 0.01 1 34 23 7 DG H2' H 1.89 0.01 1 35 23 7 DG H2'' H 2.42 0.01 1 36 23 7 DG H8 H 6.98 0.01 1 37 24 8 DT H5' H 4.09 0.01 2 38 24 8 DT H5'' H 4.09 0.01 2 39 24 8 DT H1' H 5.80 0.01 1 40 24 8 DT H2' H 1.66 0.01 1 41 24 8 DT H2'' H 2.51 0.01 1 42 24 8 DT H3 H 14.13 0.01 1 43 24 8 DT H3' H 4.60 0.01 1 44 24 8 DT H4' H 4.08 0.01 1 45 24 8 DT H6 H 6.49 0.01 1 46 24 8 DT N3 N 160.5 0.1 1 47 25 9 DC H1' H 5.83 0.01 1 48 25 9 DC H2' H 1.50 0.01 1 49 25 9 DC H2'' H 2.24 0.01 1 50 25 9 DC H5 H 5.98 0.01 1 51 25 9 DC H6 H 7.23 0.01 1 52 25 9 DC H41 H 8.72 0.01 1 53 25 9 DC H42 H 7.67 0.01 1 54 26 10 DA H1' H 5.26 0.01 1 55 26 10 DA H2 H 7.08 0.01 1 56 26 10 DA H2' H 2.79 0.01 1 57 26 10 DA H2'' H 2.71 0.01 1 58 26 10 DA H8 H 8.34 0.01 1 59 27 11 DA H1' H 5.99 0.01 1 60 27 11 DA H2 H 7.15 0.01 1 61 27 11 DA H2' H 2.70 0.01 1 62 27 11 DA H2'' H 2.92 0.01 1 63 27 11 DA H3' H 5.07 0.01 1 64 27 11 DA H8 H 8.20 0.01 1 65 28 12 DA H1' H 5.90 0.01 1 66 28 12 DA H2 H 7.43 0.01 1 67 28 12 DA H2' H 2.48 0.01 1 68 28 12 DA H2'' H 2.82 0.01 1 69 28 12 DA H8 H 7.88 0.01 1 70 29 13 DG H1 H 12.95 0.01 1 71 29 13 DG H1' H 5.52 0.01 1 72 29 13 DG H2' H 2.43 0.01 1 73 29 13 DG H2'' H 2.58 0.01 1 74 29 13 DG H8 H 7.46 0.01 1 75 30 14 DG H1 H 12.87 0.01 1 76 30 14 DG H1' H 5.87 0.01 1 77 30 14 DG H2' H 2.42 0.01 1 78 30 14 DG H2'' H 2.65 0.01 1 79 30 14 DG H8 H 7.57 0.01 1 80 31 15 DC H1' H 5.77 0.01 1 81 31 15 DC H2' H 1.93 0.01 1 82 31 15 DC H2'' H 2.34 0.01 1 83 31 15 DC H3' H 4.82 0.01 1 84 31 15 DC H5 H 5.28 0.01 1 85 31 15 DC H6 H 7.28 0.01 1 86 32 16 DG H1' H 6.18 0.01 1 87 32 16 DG H2' H 2.38 0.01 1 88 32 16 DG H2'' H 2.61 0.01 1 89 32 16 DG H3' H 4.68 0.01 1 90 32 16 DG H4' H 4.19 0.01 1 91 32 16 DG H5' H 4.08 0.01 2 92 32 16 DG H5'' H 4.08 0.01 2 93 32 16 DG H8 H 7.92 0.01 1 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name WRKY_domain _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 1 399 8 VAL H H 8.00 0.01 1 2 399 8 VAL HA H 4.19 0.01 1 3 399 8 VAL HB H 2.08 0.01 1 4 399 8 VAL HG1 H 0.93 0.01 2 5 399 8 VAL HG2 H 0.93 0.01 2 6 399 8 VAL CA C 62.3 0.1 1 7 399 8 VAL N N 119.6 0.1 1 8 400 9 GLN H H 8.56 0.01 1 9 400 9 GLN HA H 4.57 0.01 1 10 400 9 GLN HB2 H 2.01 0.01 2 11 400 9 GLN HB3 H 2.13 0.01 2 12 400 9 GLN HG2 H 2.38 0.01 2 13 400 9 GLN HG3 H 2.38 0.01 2 14 400 9 GLN HE21 H 6.83 0.01 2 15 400 9 GLN HE22 H 7.48 0.01 2 16 400 9 GLN CA C 55.6 0.1 1 17 400 9 GLN N N 124.8 0.1 1 18 400 9 GLN NE2 N 112.5 0.1 1 19 401 10 THR H H 8.38 0.01 1 20 401 10 THR HA H 4.53 0.01 1 21 401 10 THR HB H 4.24 0.01 1 22 401 10 THR HG2 H 1.21 0.01 1 23 401 10 THR CA C 61.6 0.1 1 24 401 10 THR N N 116.7 0.1 1 25 402 11 THR H H 8.28 0.01 1 26 402 11 THR HA H 4.51 0.01 1 27 402 11 THR HB H 4.25 0.01 1 28 402 11 THR HG2 H 1.21 0.01 1 29 402 11 THR CA C 61.7 0.1 1 30 402 11 THR N N 116.6 0.1 1 31 403 12 SER H H 8.43 0.01 1 32 403 12 SER HA H 4.56 0.01 1 33 403 12 SER HB2 H 3.89 0.01 2 34 403 12 SER HB3 H 3.89 0.01 2 35 403 12 SER CA C 58.3 0.1 1 36 403 12 SER N N 118.4 0.1 1 37 404 13 GLU H H 8.55 0.01 1 38 404 13 GLU HA H 4.34 0.01 1 39 404 13 GLU HB2 H 1.96 0.01 2 40 404 13 GLU HB3 H 2.08 0.01 2 41 404 13 GLU HG2 H 2.27 0.01 2 42 404 13 GLU HG3 H 2.30 0.01 2 43 404 13 GLU CA C 57.1 0.1 1 44 404 13 GLU N N 123.3 0.1 1 45 405 14 VAL H H 8.00 0.01 1 46 405 14 VAL HA H 4.10 0.01 1 47 405 14 VAL HB H 2.05 0.01 1 48 405 14 VAL HG1 H 0.90 0.01 2 49 405 14 VAL HG2 H 0.90 0.01 2 50 405 14 VAL CA C 62.3 0.1 1 51 405 14 VAL N N 119.1 0.1 1 52 406 15 ASP H H 8.25 0.01 1 53 406 15 ASP HA H 4.58 0.01 1 54 406 15 ASP HB2 H 2.58 0.01 1 55 406 15 ASP HB3 H 2.70 0.01 1 56 406 15 ASP CA C 54.5 0.1 1 57 406 15 ASP N N 123.4 0.1 1 58 407 16 LEU H H 8.02 0.01 1 59 407 16 LEU HA H 4.24 0.01 1 60 407 16 LEU HB2 H 1.55 0.01 2 61 407 16 LEU HB3 H 1.55 0.01 2 62 407 16 LEU HG H 1.54 0.01 1 63 407 16 LEU HD1 H 0.78 0.01 2 64 407 16 LEU HD2 H 0.81 0.01 2 65 407 16 LEU CA C 55.0 0.1 1 66 407 16 LEU N N 122.6 0.1 1 67 408 17 LEU H H 8.09 0.01 1 68 408 17 LEU HA H 4.26 0.01 1 69 408 17 LEU HB2 H 1.62 0.01 2 70 408 17 LEU HB3 H 1.52 0.01 2 71 408 17 LEU HG H 1.58 0.01 1 72 408 17 LEU HD1 H 0.81 0.01 2 73 408 17 LEU HD2 H 0.88 0.01 2 74 408 17 LEU CA C 55.0 0.1 1 75 408 17 LEU N N 122.6 0.1 1 76 409 18 ASP H H 8.14 0.01 1 77 409 18 ASP HA H 4.64 0.01 1 78 409 18 ASP HB2 H 2.82 0.01 1 79 409 18 ASP HB3 H 2.68 0.01 1 80 409 18 ASP CA C 55.1 0.1 1 81 409 18 ASP N N 122.5 0.1 1 82 410 19 ASP H H 8.57 0.01 1 83 410 19 ASP HA H 4.50 0.01 1 84 410 19 ASP CA C 53.2 0.1 1 85 411 20 GLY H H 8.52 0.01 1 86 411 20 GLY HA2 H 4.04 0.01 2 87 411 20 GLY HA3 H 3.55 0.01 2 88 411 20 GLY CA C 45.3 0.1 1 89 411 20 GLY N N 108.4 0.1 1 90 412 21 TYR H H 8.16 0.01 1 91 412 21 TYR HA H 4.35 0.01 1 92 412 21 TYR HB2 H 2.35 0.01 1 93 412 21 TYR HB3 H 2.81 0.01 1 94 412 21 TYR HD1 H 6.88 0.01 3 95 412 21 TYR HD2 H 6.88 0.01 3 96 412 21 TYR HE1 H 6.11 0.01 3 97 412 21 TYR HE2 H 6.11 0.01 3 98 412 21 TYR CA C 58.0 0.1 1 99 412 21 TYR N N 118.6 0.1 1 100 413 22 ARG H H 8.75 0.01 1 101 413 22 ARG HA H 4.78 0.01 1 102 413 22 ARG HB2 H 1.64 0.01 2 103 413 22 ARG HB3 H 1.64 0.01 2 104 413 22 ARG HG2 H 1.57 0.01 2 105 413 22 ARG HG3 H 1.51 0.01 2 106 413 22 ARG HD2 H 3.17 0.01 2 107 413 22 ARG HD3 H 3.17 0.01 2 108 413 22 ARG HE H 7.26 0.01 1 109 413 22 ARG CA C 55.1 0.1 1 110 413 22 ARG N N 121.1 0.1 1 111 413 22 ARG NE N 85.4 0.1 1 112 414 23 TRP H H 8.25 0.01 1 113 414 23 TRP HA H 5.58 0.01 1 114 414 23 TRP HB2 H 3.36 0.01 1 115 414 23 TRP HB3 H 2.90 0.01 1 116 414 23 TRP HD1 H 7.23 0.01 1 117 414 23 TRP HE1 H 12.53 0.01 1 118 414 23 TRP HE3 H 7.27 0.01 1 119 414 23 TRP HZ2 H 7.90 0.01 1 120 414 23 TRP HZ3 H 6.87 0.01 1 121 414 23 TRP HH2 H 7.07 0.01 1 122 414 23 TRP CA C 56.1 0.1 1 123 414 23 TRP N N 120.6 0.1 1 124 414 23 TRP NE1 N 136.4 0.1 1 125 415 24 ARG H H 9.45 0.01 1 126 415 24 ARG HA H 5.28 0.01 1 127 415 24 ARG HB2 H 1.90 0.01 2 128 415 24 ARG HB3 H 1.83 0.01 2 129 415 24 ARG HG2 H 1.89 0.01 2 130 415 24 ARG HG3 H 1.76 0.01 2 131 415 24 ARG HD2 H 3.36 0.01 2 132 415 24 ARG HD3 H 3.30 0.01 2 133 415 24 ARG HE H 7.75 0.01 1 134 415 24 ARG CA C 54.6 0.1 1 135 415 24 ARG N N 122.9 0.1 1 136 415 24 ARG NE N 84.9 0.1 1 137 416 25 LYS H H 11.12 0.01 1 138 416 25 LYS HA H 4.36 0.01 1 139 416 25 LYS HB2 H 1.79 0.01 2 140 416 25 LYS HB3 H 1.67 0.01 2 141 416 25 LYS HG2 H 1.22 0.01 2 142 416 25 LYS HG3 H 0.91 0.01 2 143 416 25 LYS HD2 H 1.58 0.01 2 144 416 25 LYS HD3 H 1.58 0.01 2 145 416 25 LYS HE2 H 2.86 0.01 2 146 416 25 LYS HE3 H 2.86 0.01 2 147 416 25 LYS CA C 57.0 0.1 1 148 416 25 LYS N N 134.7 0.1 1 149 417 26 TYR H H 8.90 0.01 1 150 417 26 TYR HA H 5.26 0.01 1 151 417 26 TYR HB2 H 2.61 0.01 2 152 417 26 TYR HB3 H 3.64 0.01 2 153 417 26 TYR HD1 H 6.95 0.01 3 154 417 26 TYR HD2 H 6.95 0.01 3 155 417 26 TYR HE1 H 6.70 0.01 3 156 417 26 TYR HE2 H 6.70 0.01 3 157 417 26 TYR CA C 56.0 0.1 1 158 417 26 TYR N N 118.6 0.1 1 159 418 27 GLY H H 6.99 0.01 1 160 418 27 GLY CA C 45.9 0.1 1 161 418 27 GLY N N 105.3 0.1 1 162 419 28 GLN H H 9.00 0.01 1 163 419 28 GLN HA H 5.48 0.01 1 164 419 28 GLN HB2 H 1.86 0.01 2 165 419 28 GLN HB3 H 1.86 0.01 2 166 419 28 GLN HG2 H 2.10 0.01 2 167 419 28 GLN HG3 H 2.01 0.01 2 168 419 28 GLN HE21 H 7.74 0.01 2 169 419 28 GLN HE22 H 7.07 0.01 2 170 419 28 GLN CA C 56.6 0.1 1 171 419 28 GLN N N 122.6 0.1 1 172 419 28 GLN NE2 N 114.4 0.1 1 173 420 29 LYS H H 9.14 0.01 1 174 420 29 LYS HA H 4.90 0.01 1 175 420 29 LYS HB2 H 1.81 0.01 2 176 420 29 LYS HB3 H 1.81 0.01 2 177 420 29 LYS HG2 H 1.34 0.01 2 178 420 29 LYS HG3 H 1.34 0.01 2 179 420 29 LYS HD2 H 1.70 0.01 2 180 420 29 LYS HD3 H 1.65 0.01 2 181 420 29 LYS HE2 H 2.86 0.01 2 182 420 29 LYS HE3 H 2.86 0.01 2 183 420 29 LYS CA C 52.8 0.1 1 184 420 29 LYS N N 123.0 0.1 1 185 421 30 VAL H H 8.55 0.01 1 186 421 30 VAL HA H 4.28 0.01 1 187 421 30 VAL HB H 1.97 0.01 1 188 421 30 VAL HG1 H 0.94 0.01 1 189 421 30 VAL HG2 H 0.88 0.01 1 190 421 30 VAL CA C 63.1 0.1 1 191 421 30 VAL N N 122.8 0.1 1 192 422 31 VAL H H 9.50 0.01 1 193 422 31 VAL HA H 4.57 0.01 1 194 422 31 VAL HB H 2.26 0.01 1 195 422 31 VAL HG1 H 0.99 0.01 1 196 422 31 VAL HG2 H 0.88 0.01 1 197 422 31 VAL CA C 60.2 0.1 1 198 422 31 VAL N N 128.6 0.1 1 199 423 32 LYS H H 8.88 0.01 1 200 423 32 LYS HA H 3.94 0.01 1 201 423 32 LYS HB2 H 1.85 0.01 2 202 423 32 LYS HB3 H 1.82 0.01 2 203 423 32 LYS HG2 H 1.60 0.01 2 204 423 32 LYS HG3 H 1.45 0.01 2 205 423 32 LYS HD2 H 1.75 0.01 2 206 423 32 LYS HD3 H 1.72 0.01 2 207 423 32 LYS HE2 H 3.00 0.01 2 208 423 32 LYS HE3 H 3.00 0.01 2 209 423 32 LYS CA C 58.3 0.1 1 210 423 32 LYS N N 123.8 0.1 1 211 424 33 GLY H H 8.60 0.01 1 212 424 33 GLY HA2 H 4.18 0.01 2 213 424 33 GLY HA3 H 3.65 0.01 2 214 424 33 GLY CA C 45.3 0.1 1 215 424 33 GLY N N 110.8 0.1 1 216 425 34 ASN H H 7.60 0.01 1 217 425 34 ASN HA H 5.14 0.01 1 218 425 34 ASN HB2 H 2.69 0.01 1 219 425 34 ASN HB3 H 3.16 0.01 1 220 425 34 ASN HD21 H 7.64 0.01 2 221 425 34 ASN HD22 H 7.57 0.01 2 222 425 34 ASN CA C 50.1 0.1 1 223 425 34 ASN N N 119.8 0.1 1 224 425 34 ASN ND2 N 110.6 0.1 1 225 426 35 PRO HA H 4.30 0.01 1 226 426 35 PRO HB2 H 1.28 0.01 2 227 426 35 PRO HB3 H 2.04 0.01 2 228 426 35 PRO HG2 H 1.79 0.01 2 229 426 35 PRO HG3 H 1.32 0.01 2 230 426 35 PRO HD2 H 3.92 0.01 2 231 426 35 PRO HD3 H 3.65 0.01 2 232 426 35 PRO CA C 63.4 0.1 1 233 427 36 TYR H H 8.12 0.01 1 234 427 36 TYR HA H 4.89 0.01 1 235 427 36 TYR HB2 H 3.29 0.01 2 236 427 36 TYR HB3 H 2.90 0.01 2 237 427 36 TYR HD1 H 7.20 0.01 3 238 427 36 TYR HD2 H 7.20 0.01 3 239 427 36 TYR HE1 H 6.81 0.01 3 240 427 36 TYR HE2 H 6.81 0.01 3 241 427 36 TYR CA C 55.1 0.1 1 242 427 36 TYR N N 121.1 0.1 1 243 428 37 PRO HA H 4.42 0.01 1 244 428 37 PRO HB2 H 1.64 0.01 2 245 428 37 PRO HB3 H 2.11 0.01 2 246 428 37 PRO HG2 H 2.00 0.01 2 247 428 37 PRO HG3 H 2.00 0.01 2 248 428 37 PRO HD2 H 3.97 0.01 2 249 428 37 PRO HD3 H 3.79 0.01 2 250 428 37 PRO CA C 63.3 0.1 1 251 429 38 ARG H H 9.28 0.01 1 252 429 38 ARG HA H 4.68 0.01 1 253 429 38 ARG HB2 H 1.79 0.01 2 254 429 38 ARG HB3 H 1.71 0.01 2 255 429 38 ARG HG2 H 1.24 0.01 2 256 429 38 ARG HG3 H 1.00 0.01 2 257 429 38 ARG HD2 H 2.21 0.01 2 258 429 38 ARG HD3 H 2.21 0.01 2 259 429 38 ARG CA C 55.0 0.1 1 260 429 38 ARG N N 124.9 0.1 1 261 429 38 ARG NE N 84.2 0.1 1 262 430 39 SER H H 9.10 0.01 1 263 430 39 SER HA H 4.96 0.01 1 264 430 39 SER HB2 H 3.53 0.01 1 265 430 39 SER HB3 H 3.93 0.01 1 266 430 39 SER CA C 59.3 0.1 1 267 430 39 SER N N 122.2 0.1 1 268 431 40 TYR H H 7.59 0.01 1 269 431 40 TYR HA H 4.66 0.01 1 270 431 40 TYR HB2 H 1.93 0.01 1 271 431 40 TYR HB3 H 1.40 0.01 1 272 431 40 TYR HD1 H 6.64 0.01 3 273 431 40 TYR HD2 H 6.64 0.01 3 274 431 40 TYR HE1 H 6.43 0.01 3 275 431 40 TYR HE2 H 6.43 0.01 3 276 431 40 TYR CA C 57.4 0.1 1 277 431 40 TYR N N 122.1 0.1 1 278 432 41 TYR H H 9.37 0.01 1 279 432 41 TYR HA H 5.72 0.01 1 280 432 41 TYR HB2 H 3.12 0.01 1 281 432 41 TYR HB3 H 2.69 0.01 1 282 432 41 TYR HD1 H 6.77 0.01 3 283 432 41 TYR HD2 H 6.77 0.01 3 284 432 41 TYR HE1 H 6.77 0.01 3 285 432 41 TYR HE2 H 6.77 0.01 3 286 432 41 TYR CA C 57.1 0.1 1 287 432 41 TYR N N 120.3 0.1 1 288 433 42 LYS H H 9.96 0.01 1 289 433 42 LYS HA H 5.83 0.01 1 290 433 42 LYS HB2 H 1.97 0.01 2 291 433 42 LYS HB3 H 1.53 0.01 2 292 433 42 LYS HG2 H 2.10 0.01 2 293 433 42 LYS HG3 H 1.80 0.01 2 294 433 42 LYS HD2 H 1.57 0.01 2 295 433 42 LYS HD3 H 1.53 0.01 2 296 433 42 LYS HE2 H 2.70 0.01 2 297 433 42 LYS HE3 H 2.70 0.01 2 298 433 42 LYS CA C 54.2 0.1 1 299 433 42 LYS N N 121.5 0.1 1 300 434 43 CYS H H 8.44 0.01 1 301 434 43 CYS HA H 4.20 0.01 1 302 434 43 CYS HB2 H 2.84 0.01 1 303 434 43 CYS HB3 H 2.53 0.01 1 304 434 43 CYS CA C 60.3 0.1 1 305 434 43 CYS N N 128.7 0.1 1 306 435 44 THR H H 8.20 0.01 1 307 435 44 THR HA H 4.27 0.01 1 308 435 44 THR HB H 4.57 0.01 1 309 435 44 THR HG2 H 1.25 0.01 1 310 435 44 THR CA C 62.8 0.1 1 311 435 44 THR N N 118.0 0.1 1 312 436 45 THR H H 8.88 0.01 1 313 436 45 THR HA H 4.23 0.01 1 314 436 45 THR HB H 3.55 0.01 1 315 436 45 THR HG2 H 0.70 0.01 1 316 436 45 THR CA C 63.3 0.1 1 317 436 45 THR N N 127.5 0.1 1 318 437 46 PRO HA H 4.27 0.01 1 319 437 46 PRO HB2 H 1.89 0.01 2 320 437 46 PRO HB3 H 2.33 0.01 2 321 437 46 PRO HG2 H 2.17 0.01 2 322 437 46 PRO HG3 H 2.00 0.01 2 323 437 46 PRO HD2 H 4.23 0.01 2 324 437 46 PRO HD3 H 3.63 0.01 2 325 438 47 GLY H H 8.87 0.01 1 326 438 47 GLY HA2 H 4.23 0.01 2 327 438 47 GLY HA3 H 3.71 0.01 2 328 438 47 GLY CA C 45.4 0.1 1 329 438 47 GLY N N 112.8 0.1 1 330 439 48 CYS H H 7.87 0.01 1 331 439 48 CYS HA H 4.60 0.01 1 332 439 48 CYS HB2 H 3.12 0.01 1 333 439 48 CYS HB3 H 2.77 0.01 1 334 439 48 CYS CA C 60.7 0.1 1 335 439 48 CYS N N 123.9 0.1 1 336 440 49 GLY H H 9.07 0.01 1 337 440 49 GLY HA2 H 4.23 0.01 2 338 440 49 GLY HA3 H 3.90 0.01 2 339 440 49 GLY CA C 45.4 0.1 1 340 440 49 GLY N N 113.3 0.1 1 341 441 50 VAL H H 8.23 0.01 1 342 441 50 VAL HA H 4.11 0.01 1 343 441 50 VAL HB H 1.43 0.01 1 344 441 50 VAL HG1 H 0.82 0.01 1 345 441 50 VAL HG2 H 0.09 0.01 1 346 441 50 VAL CA C 65.5 0.1 1 347 441 50 VAL N N 123.4 0.1 1 348 442 51 ARG H H 8.34 0.01 1 349 442 51 ARG HA H 5.65 0.01 1 350 442 51 ARG HB2 H 2.50 0.01 1 351 442 51 ARG HB3 H 1.85 0.01 1 352 442 51 ARG HG2 H 2.03 0.01 2 353 442 51 ARG HG3 H 1.91 0.01 2 354 442 51 ARG HD2 H 3.49 0.01 2 355 442 51 ARG HD3 H 3.42 0.01 2 356 442 51 ARG HE H 7.12 0.01 1 357 442 51 ARG CA C 54.3 0.1 1 358 442 51 ARG N N 126.1 0.1 1 359 442 51 ARG NE N 86.4 0.1 1 360 443 52 LYS H H 9.34 0.01 1 361 443 52 LYS HA H 5.11 0.01 1 362 443 52 LYS HB2 H 0.92 0.01 2 363 443 52 LYS HB3 H 0.72 0.01 2 364 443 52 LYS HG2 H 0.27 0.01 2 365 443 52 LYS HG3 H 0.20 0.01 2 366 443 52 LYS HD2 H -0.07 0.01 2 367 443 52 LYS HD3 H -0.18 0.01 2 368 443 52 LYS HE2 H 1.51 0.01 2 369 443 52 LYS HE3 H 0.57 0.01 2 370 443 52 LYS CA C 54.0 0.1 1 371 443 52 LYS N N 120.7 0.1 1 372 444 53 HIS H H 8.86 0.01 1 373 444 53 HIS HA H 5.70 0.01 1 374 444 53 HIS HB2 H 2.61 0.01 2 375 444 53 HIS HB3 H 2.61 0.01 2 376 444 53 HIS HD2 H 6.70 0.01 1 377 444 53 HIS CA C 51.0 0.1 1 378 444 53 HIS N N 122.0 0.1 1 379 445 54 VAL H H 8.56 0.01 1 380 445 54 VAL HA H 4.81 0.01 1 381 445 54 VAL HB H 1.84 0.01 1 382 445 54 VAL HG1 H 0.79 0.01 1 383 445 54 VAL HG2 H 0.66 0.01 1 384 445 54 VAL CA C 61.6 0.1 1 385 445 54 VAL N N 121.2 0.1 1 386 446 55 GLU H H 8.68 0.01 1 387 446 55 GLU HA H 4.91 0.01 1 388 446 55 GLU HB2 H 2.06 0.01 2 389 446 55 GLU HB3 H 1.98 0.01 2 390 446 55 GLU HG2 H 2.13 0.01 2 391 446 55 GLU HG3 H 2.13 0.01 2 392 446 55 GLU CA C 54.4 0.1 1 393 446 55 GLU N N 125.1 0.1 1 394 447 56 ARG H H 8.66 0.01 1 395 447 56 ARG HA H 4.69 0.01 1 396 447 56 ARG HB2 H 1.46 0.01 2 397 447 56 ARG HB3 H 1.39 0.01 2 398 447 56 ARG HG2 H 1.53 0.01 2 399 447 56 ARG HG3 H 1.41 0.01 2 400 447 56 ARG HD2 H 2.83 0.01 2 401 447 56 ARG HD3 H 2.64 0.01 2 402 447 56 ARG HE H 7.01 0.01 1 403 447 56 ARG CA C 55.4 0.1 1 404 447 56 ARG N N 122.4 0.1 1 405 447 56 ARG NE N 85.0 0.1 1 406 448 57 ALA H H 8.10 0.01 1 407 448 57 ALA HA H 4.22 0.01 1 408 448 57 ALA HB H 1.46 0.01 1 409 448 57 ALA CA C 52.3 0.1 1 410 448 57 ALA N N 125.0 0.1 1 411 449 58 ALA H H 8.55 0.01 1 412 449 58 ALA HA H 4.22 0.01 1 413 449 58 ALA HB H 1.56 0.01 1 414 449 58 ALA CA C 55.2 0.1 1 415 449 58 ALA N N 123.7 0.1 1 416 450 59 THR H H 7.60 0.01 1 417 450 59 THR HA H 4.34 0.01 1 418 450 59 THR HB H 4.49 0.01 1 419 450 59 THR HG2 H 1.23 0.01 1 420 450 59 THR CA C 61.3 0.1 1 421 450 59 THR N N 102.5 0.1 1 422 451 60 ASP H H 7.06 0.01 1 423 451 60 ASP HA H 4.91 0.01 1 424 451 60 ASP HB2 H 2.71 0.01 2 425 451 60 ASP HB3 H 2.65 0.01 2 426 451 60 ASP CA C 52.0 0.1 1 427 451 60 ASP N N 118.2 0.1 1 428 452 61 PRO HA H 4.30 0.01 1 429 452 61 PRO HB2 H 1.81 0.01 2 430 452 61 PRO HB3 H 1.81 0.01 2 431 452 61 PRO HG2 H 2.04 0.01 2 432 452 61 PRO HG3 H 1.93 0.01 2 433 452 61 PRO HD2 H 3.92 0.01 2 434 452 61 PRO HD3 H 3.66 0.01 2 435 452 61 PRO CA C 64.0 0.1 1 436 453 62 LYS H H 7.88 0.01 1 437 453 62 LYS HA H 4.16 0.01 1 438 453 62 LYS HB2 H 1.86 0.01 2 439 453 62 LYS HB3 H 1.40 0.01 2 440 453 62 LYS HG2 H 1.38 0.01 2 441 453 62 LYS HG3 H 1.38 0.01 2 442 453 62 LYS HD2 H 1.68 0.01 2 443 453 62 LYS HD3 H 1.68 0.01 2 444 453 62 LYS HE2 H 2.99 0.01 2 445 453 62 LYS HE3 H 2.99 0.01 2 446 453 62 LYS CA C 56.7 0.1 1 447 453 62 LYS N N 117.0 0.1 1 448 454 63 ALA H H 8.06 0.01 1 449 454 63 ALA HA H 4.57 0.01 1 450 454 63 ALA HB H 1.34 0.01 1 451 454 63 ALA CA C 51.2 0.1 1 452 454 63 ALA N N 124.7 0.1 1 453 455 64 VAL H H 8.19 0.01 1 454 455 64 VAL HA H 4.37 0.01 1 455 455 64 VAL HB H 1.81 0.01 1 456 455 64 VAL HG1 H 0.71 0.01 1 457 455 64 VAL HG2 H 0.75 0.01 1 458 455 64 VAL CA C 61.4 0.1 1 459 455 64 VAL N N 119.7 0.1 1 460 456 65 VAL H H 9.22 0.01 1 461 456 65 VAL HA H 4.31 0.01 1 462 456 65 VAL HB H 1.96 0.01 1 463 456 65 VAL HG1 H 0.88 0.01 1 464 456 65 VAL HG2 H 0.85 0.01 1 465 456 65 VAL CA C 61.9 0.1 1 466 456 65 VAL N N 129.4 0.1 1 467 457 66 THR H H 8.56 0.01 1 468 457 66 THR HA H 5.16 0.01 1 469 457 66 THR HB H 3.74 0.01 1 470 457 66 THR HG2 H 0.57 0.01 1 471 457 66 THR CA C 61.1 0.1 1 472 457 66 THR N N 125.0 0.1 1 473 458 67 THR H H 8.56 0.01 1 474 458 67 THR HA H 4.55 0.01 1 475 458 67 THR HB H 3.67 0.01 1 476 458 67 THR HG2 H 1.07 0.01 1 477 458 67 THR CA C 60.6 0.1 1 478 458 67 THR N N 120.6 0.1 1 479 459 68 TYR H H 8.87 0.01 1 480 459 68 TYR HA H 4.94 0.01 1 481 459 68 TYR HB2 H 2.84 0.01 1 482 459 68 TYR HB3 H 2.81 0.01 1 483 459 68 TYR HD1 H 6.97 0.01 3 484 459 68 TYR HD2 H 6.97 0.01 3 485 459 68 TYR HE1 H 6.77 0.01 3 486 459 68 TYR HE2 H 6.77 0.01 3 487 459 68 TYR CA C 57.8 0.1 1 488 459 68 TYR N N 122.5 0.1 1 489 460 69 GLU H H 9.15 0.01 1 490 460 69 GLU HA H 4.63 0.01 1 491 460 69 GLU HB2 H 2.01 0.01 1 492 460 69 GLU HB3 H 1.86 0.01 1 493 460 69 GLU HG2 H 2.11 0.01 2 494 460 69 GLU HG3 H 2.11 0.01 2 495 460 69 GLU CA C 55.6 0.1 1 496 460 69 GLU N N 123.2 0.1 1 497 461 70 GLY H H 8.33 0.01 1 498 461 70 GLY HA2 H 4.39 0.01 1 499 461 70 GLY HA3 H 3.73 0.01 1 500 461 70 GLY CA C 43.9 0.1 1 501 461 70 GLY N N 112.7 0.1 1 502 462 71 LYS H H 8.05 0.01 1 503 462 71 LYS HA H 4.49 0.01 1 504 462 71 LYS HB2 H 1.70 0.01 1 505 462 71 LYS HB3 H 1.59 0.01 1 506 462 71 LYS HG2 H 1.42 0.01 2 507 462 71 LYS HG3 H 1.34 0.01 2 508 462 71 LYS HD2 H 1.67 0.01 2 509 462 71 LYS HD3 H 1.67 0.01 2 510 462 71 LYS HE2 H 3.00 0.01 2 511 462 71 LYS HE3 H 3.00 0.01 2 512 462 71 LYS CA C 54.0 0.1 1 513 462 71 LYS N N 118.3 0.1 1 514 463 72 HIS H H 8.47 0.01 1 515 463 72 HIS HA H 4.60 0.01 1 516 463 72 HIS HB2 H 2.04 0.01 1 517 463 72 HIS HB3 H 2.76 0.01 1 518 463 72 HIS HD2 H 6.89 0.01 1 519 463 72 HIS HE1 H 6.85 0.01 1 520 463 72 HIS CA C 57.2 0.1 1 521 463 72 HIS N N 123.9 0.1 1 522 464 73 ASN H H 8.36 0.01 1 523 464 73 ASN HA H 4.95 0.01 1 524 464 73 ASN HB2 H 3.31 0.01 2 525 464 73 ASN HB3 H 2.92 0.01 2 526 464 73 ASN HD21 H 7.51 0.01 2 527 464 73 ASN HD22 H 6.62 0.01 2 528 464 73 ASN CA C 51.5 0.1 1 529 464 73 ASN N N 124.4 0.1 1 530 464 73 ASN ND2 N 108.9 0.1 1 531 465 74 HIS H H 6.83 0.01 1 532 465 74 HIS HA H 4.87 0.01 1 533 465 74 HIS HB2 H 3.32 0.01 1 534 465 74 HIS HB3 H 3.27 0.01 1 535 465 74 HIS HD2 H 7.65 0.01 1 536 465 74 HIS HE1 H 7.65 0.01 1 537 465 74 HIS CA C 52.9 0.1 1 538 465 74 HIS N N 112.1 0.1 1 539 466 75 ASP H H 8.78 0.01 1 540 466 75 ASP HA H 4.62 0.01 1 541 466 75 ASP HB2 H 2.82 0.01 1 542 466 75 ASP HB3 H 2.59 0.01 1 543 466 75 ASP CA C 54.0 0.1 1 544 466 75 ASP N N 120.3 0.1 1 545 467 76 LEU H H 8.53 0.01 1 546 467 76 LEU HA H 4.04 0.01 1 547 467 76 LEU HB2 H 1.38 0.01 1 548 467 76 LEU HB3 H 1.44 0.01 1 549 467 76 LEU HG H 1.36 0.01 1 550 467 76 LEU HD1 H 0.47 0.01 2 551 467 76 LEU HD2 H 0.64 0.01 2 552 467 76 LEU CA C 54.1 0.1 1 553 467 76 LEU N N 124.2 0.1 1 554 468 77 PRO HA H 4.35 0.01 1 555 468 77 PRO HB2 H 1.88 0.01 2 556 468 77 PRO HB3 H 2.18 0.01 2 557 468 77 PRO HG2 H 1.97 0.01 2 558 468 77 PRO HG3 H 1.97 0.01 2 559 468 77 PRO HD2 H 3.63 0.01 2 560 468 77 PRO HD3 H 3.54 0.01 2 561 468 77 PRO CA C 63.3 0.1 1 562 469 78 ALA H H 7.84 0.01 1 563 469 78 ALA HA H 4.09 0.01 1 564 469 78 ALA HB H 1.30 0.01 1 565 469 78 ALA CA C 53.7 0.1 1 566 469 78 ALA N N 130.3 0.1 1 stop_ save_