data_18650 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of RelA-TAD/CBP-TAZ1 complex ; _BMRB_accession_number 18650 _BMRB_flat_file_name bmr18650.str _Entry_type original _Submission_date 2012-08-07 _Accession_date 2012-08-07 _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 Wright Peter E. . 2 Mukherjee Sulakshana P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 940 "13C chemical shifts" 531 "15N chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2013-09-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Analysis of the RelA:CBP/p300 interaction reveals its involvement in NF-B-driven transcription.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24019758 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mukherjee Sulakshana P. . 2 Behar Marcelo . . 3 Birnbaum Harry A. . 4 Hoffmann Alexander . . 5 Wright Peter E. . 6 Ghosh Gourisankar . . stop_ _Journal_abbreviation 'PLoS Biol.' _Journal_name_full 'PLoS biology' _Journal_volume 11 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RelA-TAD/CBP-TAZ1 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TAZ1 $TAZ1 RelA-TA2 $RelA-TA2 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN 'ZINC ION_3' $entity_ZN 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_TAZ1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAZ1 _Molecular_mass 11281.236 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; ATGPTADPEKRKLIQQQLVL LLHAHKCQRREQANGEVRAC SLPHCRTMKNVLNHMTHCQA GKACQVAHCASSRQIISHWK NCTRHDCPVCLPLKNASDKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 340 ALA 2 341 THR 3 342 GLY 4 343 PRO 5 344 THR 6 345 ALA 7 346 ASP 8 347 PRO 9 348 GLU 10 349 LYS 11 350 ARG 12 351 LYS 13 352 LEU 14 353 ILE 15 354 GLN 16 355 GLN 17 356 GLN 18 357 LEU 19 358 VAL 20 359 LEU 21 360 LEU 22 361 LEU 23 362 HIS 24 363 ALA 25 364 HIS 26 365 LYS 27 366 CYS 28 367 GLN 29 368 ARG 30 369 ARG 31 370 GLU 32 371 GLN 33 372 ALA 34 373 ASN 35 374 GLY 36 375 GLU 37 376 VAL 38 377 ARG 39 378 ALA 40 379 CYS 41 380 SER 42 381 LEU 43 382 PRO 44 383 HIS 45 384 CYS 46 385 ARG 47 386 THR 48 387 MET 49 388 LYS 50 389 ASN 51 390 VAL 52 391 LEU 53 392 ASN 54 393 HIS 55 394 MET 56 395 THR 57 396 HIS 58 397 CYS 59 398 GLN 60 399 ALA 61 400 GLY 62 401 LYS 63 402 ALA 64 403 CYS 65 404 GLN 66 405 VAL 67 406 ALA 68 407 HIS 69 408 CYS 70 409 ALA 71 410 SER 72 411 SER 73 412 ARG 74 413 GLN 75 414 ILE 76 415 ILE 77 416 SER 78 417 HIS 79 418 TRP 80 419 LYS 81 420 ASN 82 421 CYS 83 422 THR 84 423 ARG 85 424 HIS 86 425 ASP 87 426 CYS 88 427 PRO 89 428 VAL 90 429 CYS 91 430 LEU 92 431 PRO 93 432 LEU 94 433 LYS 95 434 ASN 96 435 ALA 97 436 SER 98 437 ASP 99 438 LYS 100 439 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 16014 TAZ1 100.00 100 100.00 100.00 2.30e-65 PDB 1L8C "Structural Basis For Hif-1alphaCBP RECOGNITION IN THE Cellular Hypoxic Response" 95.00 95 100.00 100.00 4.11e-61 PDB 1R8U "Nmr Structure Of Cbp Taz1CITED2 COMPLEX" 100.00 100 100.00 100.00 2.30e-65 PDB 1U2N "Structure Cbp Taz1 Domain" 100.00 100 99.00 99.00 4.86e-64 PDB 2KA4 "Nmr Structure Of The Cbp-Taz1STAT2-Tad Complex" 100.00 100 100.00 100.00 2.30e-65 PDB 2LWW "Nmr Structure Of Rela-tad/cbp-taz1 Complex" 100.00 100 100.00 100.00 2.30e-65 DBJ BAE06125 "CREBBP variant protein [Homo sapiens]" 66.00 2472 98.48 98.48 1.98e-35 DBJ BAG65526 "unnamed protein product [Homo sapiens]" 53.00 1198 100.00 100.00 1.70e-28 DBJ BAI45616 "CREB binding protein [synthetic construct]" 100.00 2442 100.00 100.00 3.50e-62 EMBL CDQ85159 "unnamed protein product [Oncorhynchus mykiss]" 97.00 538 96.91 97.94 8.91e-53 GB AAB28651 "CREB-binding protein [Mus sp.]" 100.00 2441 99.00 99.00 6.01e-61 GB AAC08447 "CBP [Homo sapiens]" 100.00 555 100.00 100.00 3.02e-65 GB AAC51331 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.50e-62 GB AAC51770 "CREB-binding protein [Homo sapiens]" 100.00 2442 100.00 100.00 3.34e-62 GB AAH44677 "Crebbp-A protein [Xenopus laevis]" 100.00 1047 97.00 98.00 1.09e-62 PRF 1923401A "protein CBP" 100.00 2441 99.00 99.00 6.01e-61 REF NP_001020603 "CREB-binding protein [Mus musculus]" 100.00 2441 100.00 100.00 3.82e-62 REF NP_001073315 "CREB-binding protein isoform b [Homo sapiens]" 66.00 2404 98.48 98.48 2.35e-35 REF NP_001088637 "CREB binding protein [Xenopus laevis]" 100.00 2428 97.00 98.00 2.90e-60 REF NP_001157494 "CREB-binding protein [Bos taurus]" 100.00 2435 99.00 100.00 9.84e-62 REF NP_001247644 "CREB-binding protein [Macaca mulatta]" 100.00 2442 100.00 100.00 3.68e-62 SP P45481 "RecName: Full=CREB-binding protein" 100.00 2441 100.00 100.00 3.54e-62 SP Q6JHU9 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.71e-62 SP Q92793 "RecName: Full=CREB-binding protein" 100.00 2442 100.00 100.00 3.50e-62 TPG DAA15549 "TPA: CREB binding protein [Bos taurus]" 100.00 2435 99.00 100.00 9.84e-62 stop_ save_ save_RelA-TA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RelA-TA2 _Molecular_mass 7322.905 _Mol_thiol_state 'not present' _Details . _Residue_count 70 _Mol_residue_sequence ; GSHMKSTQAGEGTLSEALLH LQFDADEDLGALLGNSTDPG VFTDLASVDNSEFQQLLNQG VSMSHSTAEP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 421 GLY 2 422 SER 3 423 HIS 4 424 MET 5 425 LYS 6 426 SER 7 427 THR 8 428 GLN 9 429 ALA 10 430 GLY 11 431 GLU 12 432 GLY 13 433 THR 14 434 LEU 15 435 SER 16 436 GLU 17 437 ALA 18 438 LEU 19 439 LEU 20 440 HIS 21 441 LEU 22 442 GLN 23 443 PHE 24 444 ASP 25 445 ALA 26 446 ASP 27 447 GLU 28 448 ASP 29 449 LEU 30 450 GLY 31 451 ALA 32 452 LEU 33 453 LEU 34 454 GLY 35 455 ASN 36 456 SER 37 457 THR 38 458 ASP 39 459 PRO 40 460 GLY 41 461 VAL 42 462 PHE 43 463 THR 44 464 ASP 45 465 LEU 46 466 ALA 47 467 SER 48 468 VAL 49 469 ASP 50 470 ASN 51 471 SER 52 472 GLU 53 473 PHE 54 474 GLN 55 475 GLN 56 476 LEU 57 477 LEU 58 478 ASN 59 479 GLN 60 480 GLY 61 481 VAL 62 482 SER 63 483 MET 64 484 SER 65 485 HIS 66 486 SER 67 487 THR 68 488 ALA 69 489 GLU 70 490 PRO 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 2LWW "Nmr Structure Of Rela-tad/cbp-taz1 Complex" 100.00 70 100.00 100.00 9.81e-41 DBJ BAC40904 "unnamed protein product [Mus musculus]" 94.29 549 98.48 98.48 1.30e-34 DBJ BAE32727 "unnamed protein product [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 DBJ BAE33485 "unnamed protein product [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 DBJ BAE33954 "unnamed protein product [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 DBJ BAE34348 "unnamed protein product [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 GB AAA39811 "transcription factor p65 [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 GB AAF82405 "nuclear transcription factor RelA [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 GB AAH03818 "V-rel reticuloendotheliosis viral oncogene homolog A (avian) [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 GB AAH79457 "V-rel reticuloendotheliosis viral oncogene homolog A (avian) [Rattus norvegicus]" 94.29 550 96.97 100.00 2.33e-34 GB AAH94053 "V-rel reticuloendotheliosis viral oncogene homolog A (avian) [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 REF NP_033071 "transcription factor p65 [Mus musculus]" 94.29 549 100.00 100.00 2.32e-35 REF NP_954888 "transcription factor p65 [Rattus norvegicus]" 94.29 550 96.97 100.00 2.33e-34 REF XP_005351804 "PREDICTED: transcription factor p65 [Microtus ochrogaster]" 94.29 547 96.97 98.48 2.34e-34 REF XP_006531757 "PREDICTED: transcription factor p65 isoform X1 [Mus musculus]" 94.29 556 100.00 100.00 1.95e-35 REF XP_006531758 "PREDICTED: transcription factor p65 isoform X2 [Mus musculus]" 94.29 518 100.00 100.00 1.89e-35 SP Q04207 "RecName: Full=Transcription factor p65; AltName: Full=Nuclear factor NF-kappa-B p65 subunit; AltName: Full=Nuclear factor of ka" 94.29 549 100.00 100.00 2.32e-35 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 . _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 $TAZ1 Mouse 10090 Eukaryota Metazoa Mus musculus $RelA-TA2 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $TAZ1 'recombinant technology' . Escherichia coli BL21(DE3) PET $RelA-TA2 'recombinant technology' . Escherichia coli BL21(DE3) PET 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 $TAZ1 . mM 0.8 1.1 '[U-13C; U-15N]' $RelA-TA2 . mM 1.2 1.5 'natural abundance' DTT 2 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 5 % . . [U-2H] 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 $TAZ1 . mM 0.8 1.1 [U-13C] $RelA-TA2 . mM 1.2 1.5 'natural abundance' DTT 2 mM . . [U-2H] TRIS 20 mM . . [U-2H] 'sodium chloride' 40 mM . . 'natural abundance' D2O 99.8 % . . [U-2H] 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 $RelA-TA2 . mM 0.7 0.9 [U-13C] $TAZ1 . mM 1.5 1.8 'natural abundance' DTT 2 mM . . [U-2H] TRIS 20 mM . . [U-2H] 'sodium chloride' 40 mM . . 'natural abundance' D2O 99.8 % . . [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RelA-TA2 . mM 0.7 0.9 '[U-13C; U-15N]' $TAZ1 . mM 1.5 1.8 'natural abundance' DTT 2 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 5 % . . [U-2H] H2O 95 % . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TAZ1 . mM 0.8 1.1 [U-15N] $RelA-TA2 . mM 1.2 1.5 'natural abundance' DTT 2 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 5 % . . [U-2H] H2O 95 % . . 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RelA-TA2 . mM 0.7 0.9 [U-15N] $TAZ1 . mM 1.5 1.8 'natural abundance' DTT 2 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 40 mM . . 'natural abundance' D2O 5 % . . [U-2H] H2O 95 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 10 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 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 processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_5 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_5 save_ save_12C-filtered-13C-edited_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '12C-filtered-13C-edited NOESY-HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_6 save_ save_3D_1H-15N_TOCSY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_6 save_ save_12C-filtered-13C-edited_NOESY-HSQC_21 _Saveframe_category NMR_applied_experiment _Experiment_name '12C-filtered-13C-edited NOESY-HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_HSQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_aromatic_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 40 . mM pH 6.5 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '12C-filtered-13C-edited NOESY-HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_5 $sample_3 $sample_4 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TAZ1 _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 1 340 1 ALA HA H 4.156 0.01 . 2 340 1 ALA HB H 1.538 0.01 . 3 340 1 ALA CA C 51.700 0.25 . 4 340 1 ALA CB C 19.577 0.25 . 5 341 2 THR H H 8.314 0.01 . 6 341 2 THR HA H 4.437 0.01 . 7 341 2 THR HB H 4.229 0.01 . 8 341 2 THR HG2 H 1.241 0.01 . 9 341 2 THR CA C 61.605 0.25 . 10 341 2 THR CB C 69.735 0.25 . 11 341 2 THR CG2 C 21.328 0.25 . 12 341 2 THR N N 117.751 0.25 . 13 342 3 GLY H H 8.431 0.01 . 14 342 3 GLY HA2 H 4.129 0.01 . 15 342 3 GLY HA3 H 4.201 0.01 . 16 342 3 GLY CA C 44.456 0.25 . 17 342 3 GLY N N 111.551 0.25 . 18 343 4 PRO HA H 4.508 0.01 . 19 343 4 PRO HB2 H 1.913 0.01 . 20 343 4 PRO HB3 H 2.286 0.01 . 21 343 4 PRO HG2 H 1.939 0.01 . 22 343 4 PRO HG3 H 2.027 0.01 . 23 343 4 PRO HD2 H 3.642 0.01 . 24 343 4 PRO HD3 H 3.684 0.01 . 25 343 4 PRO CA C 63.269 0.25 . 26 343 4 PRO CB C 32.188 0.25 . 27 343 4 PRO CG C 32.154 0.25 . 28 343 4 PRO CD C 49.801 0.25 . 29 344 5 THR H H 8.314 0.01 . 30 344 5 THR HA H 4.307 0.01 . 31 344 5 THR HB H 4.199 0.01 . 32 344 5 THR HG2 H 1.219 0.01 . 33 344 5 THR CA C 61.581 0.25 . 34 344 5 THR CB C 69.585 0.25 . 35 344 5 THR CG2 C 21.507 0.25 . 36 344 5 THR N N 113.817 0.25 . 37 345 6 ALA H H 8.358 0.01 . 38 345 6 ALA HA H 4.373 0.01 . 39 345 6 ALA HB H 1.343 0.01 . 40 345 6 ALA CA C 51.845 0.25 . 41 345 6 ALA CB C 19.249 0.25 . 42 345 6 ALA N N 126.160 0.25 . 43 346 7 ASP H H 8.406 0.01 . 44 346 7 ASP HA H 4.812 0.01 . 45 346 7 ASP HB2 H 2.767 0.01 . 46 346 7 ASP HB3 H 2.767 0.01 . 47 346 7 ASP CA C 53.101 0.25 . 48 346 7 ASP CB C 40.763 0.25 . 49 346 7 ASP N N 121.643 0.25 . 50 347 8 PRO HA H 4.197 0.01 . 51 347 8 PRO HB2 H 2.377 0.01 . 52 347 8 PRO HB3 H 2.018 0.01 . 53 347 8 PRO HG2 H 2.052 0.01 . 54 347 8 PRO HG3 H 2.181 0.01 . 55 347 8 PRO HD2 H 3.892 0.01 . 56 347 8 PRO HD3 H 3.928 0.01 . 57 347 8 PRO CA C 65.248 0.25 . 58 347 8 PRO CB C 31.905 0.25 . 59 347 8 PRO CG C 27.635 0.25 . 60 347 8 PRO CD C 50.749 0.25 . 61 348 9 GLU H H 8.310 0.01 . 62 348 9 GLU HA H 4.135 0.01 . 63 348 9 GLU HB2 H 2.127 0.01 . 64 348 9 GLU HB3 H 2.097 0.01 . 65 348 9 GLU HG2 H 2.352 0.01 . 66 348 9 GLU HG3 H 2.298 0.01 . 67 348 9 GLU CA C 58.663 0.25 . 68 348 9 GLU CB C 28.841 0.25 . 69 348 9 GLU CG C 36.326 0.25 . 70 348 9 GLU N N 118.382 0.25 . 71 349 10 LYS H H 8.007 0.01 . 72 349 10 LYS HA H 4.096 0.01 . 73 349 10 LYS HB2 H 1.726 0.01 . 74 349 10 LYS HB3 H 1.864 0.01 . 75 349 10 LYS HG2 H 1.420 0.01 . 76 349 10 LYS HG3 H 1.557 0.01 . 77 349 10 LYS HD2 H 1.557 0.01 . 78 349 10 LYS HD3 H 1.557 0.01 . 79 349 10 LYS HE2 H 3.009 0.01 . 80 349 10 LYS HE3 H 3.090 0.01 . 81 349 10 LYS CA C 58.863 0.25 . 82 349 10 LYS CB C 31.226 0.25 . 83 349 10 LYS CG C 25.290 0.25 . 84 349 10 LYS CD C 27.581 0.25 . 85 349 10 LYS CE C 42.005 0.25 . 86 349 10 LYS N N 121.460 0.25 . 87 350 11 ARG H H 8.187 0.01 . 88 350 11 ARG HA H 3.720 0.01 . 89 350 11 ARG HB2 H 1.888 0.01 . 90 350 11 ARG HB3 H 1.888 0.01 . 91 350 11 ARG HG2 H 1.403 0.01 . 92 350 11 ARG HG3 H 1.670 0.01 . 93 350 11 ARG HD2 H 3.028 0.01 . 94 350 11 ARG HD3 H 3.195 0.01 . 95 350 11 ARG CA C 59.342 0.25 . 96 350 11 ARG CB C 30.045 0.25 . 97 350 11 ARG CG C 27.601 0.25 . 98 350 11 ARG CD C 43.570 0.25 . 99 350 11 ARG N N 117.575 0.25 . 100 351 12 LYS H H 7.744 0.01 . 101 351 12 LYS HA H 4.152 0.01 . 102 351 12 LYS HB2 H 1.921 0.01 . 103 351 12 LYS HB3 H 1.921 0.01 . 104 351 12 LYS HG2 H 1.417 0.01 . 105 351 12 LYS HG3 H 1.577 0.01 . 106 351 12 LYS HD2 H 1.717 0.01 . 107 351 12 LYS HD3 H 1.717 0.01 . 108 351 12 LYS HE2 H 2.941 0.01 . 109 351 12 LYS HE3 H 2.941 0.01 . 110 351 12 LYS CA C 58.979 0.25 . 111 351 12 LYS CB C 32.147 0.25 . 112 351 12 LYS CG C 24.900 0.25 . 113 351 12 LYS CD C 29.110 0.25 . 114 351 12 LYS CE C 41.941 0.25 . 115 351 12 LYS N N 118.644 0.25 . 116 352 13 LEU H H 8.065 0.01 . 117 352 13 LEU HA H 3.895 0.01 . 118 352 13 LEU HB2 H 1.130 0.01 . 119 352 13 LEU HB3 H 2.085 0.01 . 120 352 13 LEU HG H 1.813 0.01 . 121 352 13 LEU HD1 H 0.910 0.01 . 122 352 13 LEU HD2 H 0.995 0.01 . 123 352 13 LEU CA C 58.800 0.25 . 124 352 13 LEU CB C 42.730 0.25 . 125 352 13 LEU CG C 26.889 0.25 . 126 352 13 LEU CD1 C 25.905 0.25 . 127 352 13 LEU CD2 C 24.984 0.25 . 128 352 13 LEU N N 126.625 0.25 . 129 353 14 ILE H H 8.182 0.01 . 130 353 14 ILE HA H 3.494 0.01 . 131 353 14 ILE HB H 1.927 0.01 . 132 353 14 ILE HG12 H 0.776 0.01 . 133 353 14 ILE HG13 H 1.848 0.01 . 134 353 14 ILE HG2 H 0.747 0.01 . 135 353 14 ILE HD1 H 0.722 0.01 . 136 353 14 ILE CA C 65.043 0.25 . 137 353 14 ILE CB C 37.303 0.25 . 138 353 14 ILE CG1 C 29.368 0.25 . 139 353 14 ILE CG2 C 17.527 0.25 . 140 353 14 ILE CD1 C 13.969 0.25 . 141 353 14 ILE N N 119.888 0.25 . 142 354 15 GLN H H 8.238 0.01 . 143 354 15 GLN HA H 3.687 0.01 . 144 354 15 GLN HB2 H 2.116 0.01 . 145 354 15 GLN HB3 H 1.936 0.01 . 146 354 15 GLN HG2 H 2.352 0.01 . 147 354 15 GLN HG3 H 2.581 0.01 . 148 354 15 GLN HE21 H 7.271 0.01 . 149 354 15 GLN HE22 H 6.781 0.01 . 150 354 15 GLN CA C 59.532 0.25 . 151 354 15 GLN CB C 29.782 0.25 . 152 354 15 GLN CG C 34.619 0.25 . 153 354 15 GLN N N 117.890 0.25 . 154 354 15 GLN NE2 N 109.664 0.25 . 155 355 16 GLN H H 8.524 0.01 . 156 355 16 GLN HA H 3.892 0.01 . 157 355 16 GLN HB2 H 2.409 0.01 . 158 355 16 GLN HB3 H 2.086 0.01 . 159 355 16 GLN HG2 H 2.305 0.01 . 160 355 16 GLN HG3 H 2.697 0.01 . 161 355 16 GLN HE21 H 6.706 0.01 . 162 355 16 GLN HE22 H 7.124 0.01 . 163 355 16 GLN CA C 59.379 0.25 . 164 355 16 GLN CB C 29.287 0.25 . 165 355 16 GLN CG C 34.883 0.25 . 166 355 16 GLN N N 116.823 0.25 . 167 355 16 GLN NE2 N 108.407 0.25 . 168 356 17 GLN H H 7.775 0.01 . 169 356 17 GLN HA H 4.099 0.01 . 170 356 17 GLN HB3 H 1.716 0.01 . 171 356 17 GLN HG3 H 1.907 0.01 . 172 356 17 GLN HE21 H 6.784 0.01 . 173 356 17 GLN HE22 H 7.264 0.01 . 174 356 17 GLN CA C 59.067 0.25 . 175 356 17 GLN CB C 29.241 0.25 . 176 356 17 GLN CG C 32.272 0.25 . 177 356 17 GLN N N 120.253 0.25 . 178 356 17 GLN NE2 N 109.713 0.25 . 179 357 18 LEU H H 8.432 0.01 . 180 357 18 LEU HA H 3.882 0.01 . 181 357 18 LEU HB2 H 1.287 0.01 . 182 357 18 LEU HB3 H 1.706 0.01 . 183 357 18 LEU HG H 1.337 0.01 . 184 357 18 LEU HD1 H 0.557 0.01 . 185 357 18 LEU HD2 H 0.052 0.01 . 186 357 18 LEU CA C 57.968 0.25 . 187 357 18 LEU CB C 41.309 0.25 . 188 357 18 LEU CG C 26.516 0.25 . 189 357 18 LEU CD1 C 22.660 0.25 . 190 357 18 LEU CD2 C 25.319 0.25 . 191 357 18 LEU N N 118.303 0.25 . 192 358 19 VAL H H 8.468 0.01 . 193 358 19 VAL HA H 3.204 0.01 . 194 358 19 VAL HB H 1.954 0.01 . 195 358 19 VAL HG1 H 0.843 0.01 . 196 358 19 VAL HG2 H 0.821 0.01 . 197 358 19 VAL CA C 66.610 0.25 . 198 358 19 VAL CB C 30.463 0.25 . 199 358 19 VAL CG1 C 23.550 0.25 . 200 358 19 VAL CG2 C 21.503 0.25 . 201 358 19 VAL N N 117.076 0.25 . 202 359 20 LEU H H 7.748 0.01 . 203 359 20 LEU HA H 3.246 0.01 . 204 359 20 LEU HB2 H 1.679 0.01 . 205 359 20 LEU HB3 H 1.679 0.01 . 206 359 20 LEU HG H 1.859 0.01 . 207 359 20 LEU HD1 H 1.005 0.01 . 208 359 20 LEU HD2 H 0.998 0.01 . 209 359 20 LEU CA C 59.477 0.25 . 210 359 20 LEU CB C 41.426 0.25 . 211 359 20 LEU CG C 27.129 0.25 . 212 359 20 LEU CD1 C 23.790 0.25 . 213 359 20 LEU CD2 C 25.142 0.25 . 214 359 20 LEU N N 120.262 0.25 . 215 360 21 LEU H H 8.468 0.01 . 216 360 21 LEU HA H 3.885 0.01 . 217 360 21 LEU HB2 H 1.665 0.01 . 218 360 21 LEU HG H 1.821 0.01 . 219 360 21 LEU HD1 H 0.919 0.01 . 220 360 21 LEU HD2 H 0.809 0.01 . 221 360 21 LEU CA C 58.583 0.25 . 222 360 21 LEU CB C 41.401 0.25 . 223 360 21 LEU CG C 29.627 0.25 . 224 360 21 LEU CD1 C 23.656 0.25 . 225 360 21 LEU CD2 C 25.606 0.25 . 226 360 21 LEU N N 120.867 0.25 . 227 361 22 LEU H H 8.243 0.01 . 228 361 22 LEU HA H 3.757 0.01 . 229 361 22 LEU HB2 H 1.211 0.01 . 230 361 22 LEU HB3 H 1.784 0.01 . 231 361 22 LEU HG H 1.809 0.01 . 232 361 22 LEU HD1 H 0.578 0.01 . 233 361 22 LEU HD2 H 0.325 0.01 . 234 361 22 LEU CA C 58.085 0.25 . 235 361 22 LEU CB C 41.130 0.25 . 236 361 22 LEU CG C 29.877 0.25 . 237 361 22 LEU CD1 C 26.080 0.25 . 238 361 22 LEU CD2 C 20.654 0.25 . 239 361 22 LEU N N 119.654 0.25 . 240 362 23 HIS H H 8.437 0.01 . 241 362 23 HIS HA H 4.216 0.01 . 242 362 23 HIS HB2 H 3.453 0.01 . 243 362 23 HIS HB3 H 3.196 0.01 . 244 362 23 HIS HD2 H 7.255 0.01 . 245 362 23 HIS HE1 H 8.039 0.01 . 246 362 23 HIS CA C 60.350 0.25 . 247 362 23 HIS CB C 27.793 0.25 . 248 362 23 HIS CD2 C 128.820 0.25 . 249 362 23 HIS CE1 C 139.235 0.25 . 250 362 23 HIS N N 118.160 0.25 . 251 363 24 ALA H H 9.299 0.01 . 252 363 24 ALA HA H 4.033 0.01 . 253 363 24 ALA HB H 1.548 0.01 . 254 363 24 ALA CA C 55.066 0.25 . 255 363 24 ALA CB C 18.813 0.25 . 256 363 24 ALA N N 122.101 0.25 . 257 364 25 HIS H H 8.304 0.01 . 258 364 25 HIS HA H 4.128 0.01 . 259 364 25 HIS HB2 H 3.136 0.01 . 260 364 25 HIS HB3 H 3.078 0.01 . 261 364 25 HIS HD2 H 6.963 0.01 . 262 364 25 HIS CA C 59.985 0.25 . 263 364 25 HIS CB C 30.813 0.25 . 264 364 25 HIS CD2 C 119.857 0.25 . 265 364 25 HIS N N 116.628 0.25 . 266 365 26 LYS H H 7.232 0.01 . 267 365 26 LYS HA H 3.924 0.01 . 268 365 26 LYS HB2 H 1.862 0.01 . 269 365 26 LYS HB3 H 1.862 0.01 . 270 365 26 LYS HG2 H 1.387 0.01 . 271 365 26 LYS HG3 H 1.528 0.01 . 272 365 26 LYS HD2 H 1.666 0.01 . 273 365 26 LYS HD3 H 1.666 0.01 . 274 365 26 LYS HE2 H 2.965 0.01 . 275 365 26 LYS HE3 H 2.965 0.01 . 276 365 26 LYS CA C 58.266 0.25 . 277 365 26 LYS CB C 32.944 0.25 . 278 365 26 LYS CG C 25.089 0.25 . 279 365 26 LYS CD C 29.105 0.25 . 280 365 26 LYS CE C 41.603 0.25 . 281 365 26 LYS N N 118.763 0.25 . 282 366 27 CYS H H 8.823 0.01 . 283 366 27 CYS HA H 3.693 0.01 . 284 366 27 CYS HB2 H 2.573 0.01 . 285 366 27 CYS HB3 H 2.117 0.01 . 286 366 27 CYS CA C 62.693 0.25 . 287 366 27 CYS CB C 29.402 0.25 . 288 366 27 CYS N N 123.596 0.25 . 289 367 28 GLN H H 8.344 0.01 . 290 367 28 GLN HA H 4.171 0.01 . 291 367 28 GLN HB2 H 2.014 0.01 . 292 367 28 GLN HB3 H 2.099 0.01 . 293 367 28 GLN HG2 H 2.383 0.01 . 294 367 28 GLN HG3 H 2.405 0.01 . 295 367 28 GLN HE21 H 7.530 0.01 . 296 367 28 GLN HE22 H 6.787 0.01 . 297 367 28 GLN CA C 58.235 0.25 . 298 367 28 GLN CB C 28.996 0.25 . 299 367 28 GLN CG C 33.987 0.25 . 300 367 28 GLN N N 118.099 0.25 . 301 367 28 GLN NE2 N 110.679 0.25 . 302 368 29 ARG H H 7.603 0.01 . 303 368 29 ARG HA H 4.102 0.01 . 304 368 29 ARG HB2 H 1.832 0.01 . 305 368 29 ARG HB3 H 1.832 0.01 . 306 368 29 ARG HG2 H 1.549 0.01 . 307 368 29 ARG HG3 H 1.621 0.01 . 308 368 29 ARG HD2 H 3.112 0.01 . 309 368 29 ARG HD3 H 3.078 0.01 . 310 368 29 ARG CA C 57.723 0.25 . 311 368 29 ARG CB C 29.755 0.25 . 312 368 29 ARG CG C 27.401 0.25 . 313 368 29 ARG CD C 43.043 0.25 . 314 368 29 ARG N N 119.295 0.25 . 315 369 30 ARG H H 8.101 0.01 . 316 369 30 ARG HA H 4.169 0.01 . 317 369 30 ARG HB2 H 1.908 0.01 . 318 369 30 ARG HB3 H 1.908 0.01 . 319 369 30 ARG HG2 H 1.598 0.01 . 320 369 30 ARG HG3 H 1.727 0.01 . 321 369 30 ARG HD2 H 3.207 0.01 . 322 369 30 ARG HD3 H 3.207 0.01 . 323 369 30 ARG CA C 57.537 0.25 . 324 369 30 ARG CB C 30.040 0.25 . 325 369 30 ARG CG C 27.091 0.25 . 326 369 30 ARG CD C 43.362 0.25 . 327 369 30 ARG N N 120.072 0.25 . 328 370 31 GLU H H 7.745 0.01 . 329 370 31 GLU HA H 4.185 0.01 . 330 370 31 GLU HB2 H 2.114 0.01 . 331 370 31 GLU HG2 H 2.316 0.01 . 332 370 31 GLU HG3 H 2.434 0.01 . 333 370 31 GLU CA C 58.053 0.25 . 334 370 31 GLU CB C 28.967 0.25 . 335 370 31 GLU CG C 36.411 0.25 . 336 370 31 GLU N N 120.182 0.25 . 337 371 32 GLN H H 8.174 0.01 . 338 371 32 GLN HA H 4.241 0.01 . 339 371 32 GLN HB2 H 2.138 0.01 . 340 371 32 GLN HB3 H 2.087 0.01 . 341 371 32 GLN HG2 H 2.485 0.01 . 342 371 32 GLN HG3 H 2.395 0.01 . 343 371 32 GLN HE21 H 7.541 0.01 . 344 371 32 GLN HE22 H 6.892 0.01 . 345 371 32 GLN CA C 56.604 0.25 . 346 371 32 GLN CB C 28.984 0.25 . 347 371 32 GLN CG C 33.926 0.25 . 348 371 32 GLN N N 118.594 0.25 . 349 371 32 GLN NE2 N 111.622 0.25 . 350 372 33 ALA H H 8.013 0.01 . 351 372 33 ALA HA H 4.305 0.01 . 352 372 33 ALA HB H 1.442 0.01 . 353 372 33 ALA CA C 53.085 0.25 . 354 372 33 ALA CB C 18.955 0.25 . 355 372 33 ALA N N 122.336 0.25 . 356 373 34 ASN H H 8.169 0.01 . 357 373 34 ASN HA H 4.712 0.01 . 358 373 34 ASN HB2 H 2.761 0.01 . 359 373 34 ASN HB3 H 2.876 0.01 . 360 373 34 ASN HD21 H 6.971 0.01 . 361 373 34 ASN HD22 H 7.670 0.01 . 362 373 34 ASN CA C 53.034 0.25 . 363 373 34 ASN CB C 38.730 0.25 . 364 373 34 ASN N N 115.431 0.25 . 365 373 34 ASN ND2 N 112.217 0.25 . 366 374 35 GLY H H 8.317 0.01 . 367 374 35 GLY HA2 H 3.967 0.01 . 368 374 35 GLY HA3 H 3.967 0.01 . 369 374 35 GLY CA C 45.505 0.25 . 370 374 35 GLY N N 108.917 0.25 . 371 375 36 GLU H H 8.196 0.01 . 372 375 36 GLU HA H 4.343 0.01 . 373 375 36 GLU HB2 H 2.039 0.01 . 374 375 36 GLU HB3 H 1.926 0.01 . 375 375 36 GLU HG2 H 2.217 0.01 . 376 375 36 GLU HG3 H 2.178 0.01 . 377 375 36 GLU CA C 55.937 0.25 . 378 375 36 GLU CB C 30.294 0.25 . 379 375 36 GLU CG C 36.096 0.25 . 380 375 36 GLU N N 120.003 0.25 . 381 376 37 VAL H H 8.145 0.01 . 382 376 37 VAL HA H 4.104 0.01 . 383 376 37 VAL HB H 2.063 0.01 . 384 376 37 VAL HG1 H 0.932 0.01 . 385 376 37 VAL HG2 H 0.908 0.01 . 386 376 37 VAL CA C 62.175 0.25 . 387 376 37 VAL CB C 32.591 0.25 . 388 376 37 VAL CG1 C 20.624 0.25 . 389 376 37 VAL CG2 C 21.045 0.25 . 390 376 37 VAL N N 121.198 0.25 . 391 377 38 ARG H H 8.533 0.01 . 392 377 38 ARG HA H 4.352 0.01 . 393 377 38 ARG HB2 H 1.736 0.01 . 394 377 38 ARG HB3 H 1.815 0.01 . 395 377 38 ARG HG2 H 1.633 0.01 . 396 377 38 ARG HG3 H 1.633 0.01 . 397 377 38 ARG HD2 H 3.197 0.01 . 398 377 38 ARG HD3 H 3.197 0.01 . 399 377 38 ARG CA C 55.280 0.25 . 400 377 38 ARG CB C 30.716 0.25 . 401 377 38 ARG CG C 27.178 0.25 . 402 377 38 ARG CD C 43.398 0.25 . 403 377 38 ARG N N 125.214 0.25 . 404 378 39 ALA H H 8.442 0.01 . 405 378 39 ALA HA H 4.251 0.01 . 406 378 39 ALA HB H 1.334 0.01 . 407 378 39 ALA CA C 52.153 0.25 . 408 378 39 ALA CB C 19.077 0.25 . 409 378 39 ALA N N 126.297 0.25 . 410 379 40 CYS H H 8.546 0.01 . 411 379 40 CYS HA H 4.333 0.01 . 412 379 40 CYS HB2 H 2.850 0.01 . 413 379 40 CYS HB3 H 2.816 0.01 . 414 379 40 CYS CA C 59.780 0.25 . 415 379 40 CYS CB C 30.092 0.25 . 416 379 40 CYS N N 124.170 0.25 . 417 380 41 SER H H 8.889 0.01 . 418 380 41 SER HA H 4.589 0.01 . 419 380 41 SER HB2 H 4.037 0.01 . 420 380 41 SER HB3 H 3.827 0.01 . 421 380 41 SER CA C 57.428 0.25 . 422 380 41 SER CB C 63.754 0.25 . 423 380 41 SER N N 123.961 0.25 . 424 381 42 LEU HA H 4.447 0.01 . 425 381 42 LEU HB2 H 1.434 0.01 . 426 381 42 LEU HB3 H 1.434 0.01 . 427 381 42 LEU HG H 1.658 0.01 . 428 381 42 LEU HD1 H 0.624 0.01 . 429 381 42 LEU HD2 H 0.625 0.01 . 430 381 42 LEU CA C 53.902 0.25 . 431 381 42 LEU CB C 41.639 0.25 . 432 381 42 LEU CD1 C 24.276 0.25 . 433 381 42 LEU CD2 C 24.389 0.25 . 434 382 43 PRO HA H 4.704 0.01 . 435 382 43 PRO HB2 H 2.122 0.01 . 436 382 43 PRO HB3 H 2.415 0.01 . 437 382 43 PRO HG2 H 1.851 0.01 . 438 382 43 PRO HG3 H 1.941 0.01 . 439 382 43 PRO HD2 H 3.597 0.01 . 440 382 43 PRO HD3 H 3.572 0.01 . 441 382 43 PRO CA C 62.370 0.25 . 442 382 43 PRO CB C 34.687 0.25 . 443 382 43 PRO CG C 24.639 0.25 . 444 382 43 PRO CD C 50.107 0.25 . 445 383 44 HIS HA H 4.359 0.01 . 446 383 44 HIS HB2 H 3.161 0.01 . 447 383 44 HIS HB3 H 3.174 0.01 . 448 383 44 HIS HD2 H 7.080 0.01 . 449 383 44 HIS HE1 H 7.803 0.01 . 450 383 44 HIS CA C 58.198 0.25 . 451 383 44 HIS CB C 29.781 0.25 . 452 383 44 HIS CD2 C 119.259 0.25 . 453 383 44 HIS CE1 C 137.641 0.25 . 454 384 45 CYS HA H 4.015 0.01 . 455 384 45 CYS HB2 H 3.148 0.01 . 456 384 45 CYS HB3 H 2.740 0.01 . 457 384 45 CYS CA C 64.103 0.25 . 458 384 45 CYS CB C 28.774 0.25 . 459 385 46 ARG H H 7.964 0.01 . 460 385 46 ARG HA H 4.344 0.01 . 461 385 46 ARG HB2 H 1.723 0.01 . 462 385 46 ARG HB3 H 1.723 0.01 . 463 385 46 ARG HG2 H 1.610 0.01 . 464 385 46 ARG HG3 H 1.610 0.01 . 465 385 46 ARG HD2 H 2.573 0.01 . 466 385 46 ARG HD3 H 2.995 0.01 . 467 385 46 ARG CA C 55.141 0.25 . 468 385 46 ARG CB C 31.042 0.25 . 469 385 46 ARG CG C 27.094 0.25 . 470 385 46 ARG CD C 40.909 0.25 . 471 385 46 ARG N N 122.076 0.25 . 472 386 47 THR H H 8.301 0.01 . 473 386 47 THR HA H 3.981 0.01 . 474 386 47 THR HB H 4.283 0.01 . 475 386 47 THR HG2 H 1.275 0.01 . 476 386 47 THR CA C 66.303 0.25 . 477 386 47 THR CB C 68.386 0.25 . 478 386 47 THR CG2 C 21.871 0.25 . 479 386 47 THR N N 113.486 0.25 . 480 387 48 MET H H 8.097 0.01 . 481 387 48 MET HA H 4.631 0.01 . 482 387 48 MET HB2 H 2.248 0.01 . 483 387 48 MET HB3 H 1.904 0.01 . 484 387 48 MET HG2 H 2.619 0.01 . 485 387 48 MET HG3 H 2.776 0.01 . 486 387 48 MET HE H 1.753 0.01 . 487 387 48 MET CA C 56.459 0.25 . 488 387 48 MET CB C 30.675 0.25 . 489 387 48 MET CG C 33.776 0.25 . 490 387 48 MET CE C 17.497 0.25 . 491 387 48 MET N N 119.862 0.25 . 492 388 49 LYS H H 9.336 0.01 . 493 388 49 LYS HA H 3.913 0.01 . 494 388 49 LYS HB2 H 2.062 0.01 . 495 388 49 LYS HB3 H 1.884 0.01 . 496 388 49 LYS HG2 H 1.657 0.01 . 497 388 49 LYS HG3 H 1.529 0.01 . 498 388 49 LYS HD2 H 1.258 0.01 . 499 388 49 LYS HD3 H 1.258 0.01 . 500 388 49 LYS HE2 H 3.305 0.01 . 501 388 49 LYS HE3 H 3.332 0.01 . 502 388 49 LYS CA C 60.901 0.25 . 503 388 49 LYS CB C 32.685 0.25 . 504 388 49 LYS CG C 25.475 0.25 . 505 388 49 LYS CD C 27.474 0.25 . 506 388 49 LYS CE C 43.420 0.25 . 507 388 49 LYS N N 122.484 0.25 . 508 389 50 ASN H H 7.969 0.01 . 509 389 50 ASN HA H 4.601 0.01 . 510 389 50 ASN HB2 H 2.966 0.01 . 511 389 50 ASN HB3 H 3.226 0.01 . 512 389 50 ASN HD21 H 7.835 0.01 . 513 389 50 ASN HD22 H 7.054 0.01 . 514 389 50 ASN CA C 56.054 0.25 . 515 389 50 ASN CB C 37.275 0.25 . 516 389 50 ASN N N 117.218 0.25 . 517 389 50 ASN ND2 N 112.378 0.25 . 518 390 51 VAL H H 7.982 0.01 . 519 390 51 VAL HA H 3.790 0.01 . 520 390 51 VAL HB H 2.523 0.01 . 521 390 51 VAL HG1 H 1.313 0.01 . 522 390 51 VAL HG2 H 1.020 0.01 . 523 390 51 VAL CA C 67.025 0.25 . 524 390 51 VAL CB C 31.631 0.25 . 525 390 51 VAL CG1 C 23.157 0.25 . 526 390 51 VAL CG2 C 20.942 0.25 . 527 390 51 VAL N N 123.815 0.25 . 528 391 52 LEU H H 8.688 0.01 . 529 391 52 LEU HA H 4.077 0.01 . 530 391 52 LEU HB2 H 1.561 0.01 . 531 391 52 LEU HB3 H 2.095 0.01 . 532 391 52 LEU HG H 1.929 0.01 . 533 391 52 LEU HD1 H 0.965 0.01 . 534 391 52 LEU HD2 H 0.933 0.01 . 535 391 52 LEU CA C 58.501 0.25 . 536 391 52 LEU CB C 41.359 0.25 . 537 391 52 LEU CG C 26.816 0.25 . 538 391 52 LEU CD1 C 25.955 0.25 . 539 391 52 LEU CD2 C 23.036 0.25 . 540 391 52 LEU N N 120.932 0.25 . 541 392 53 ASN H H 8.310 0.01 . 542 392 53 ASN HA H 4.497 0.01 . 543 392 53 ASN HB2 H 2.966 0.01 . 544 392 53 ASN HB3 H 2.966 0.01 . 545 392 53 ASN HD21 H 7.229 0.01 . 546 392 53 ASN HD22 H 7.826 0.01 . 547 392 53 ASN CA C 55.847 0.25 . 548 392 53 ASN CB C 38.075 0.25 . 549 392 53 ASN N N 116.694 0.25 . 550 392 53 ASN ND2 N 112.436 0.25 . 551 393 54 HIS H H 7.969 0.01 . 552 393 54 HIS HA H 4.389 0.01 . 553 393 54 HIS HB2 H 3.398 0.01 . 554 393 54 HIS HB3 H 3.641 0.01 . 555 393 54 HIS HD2 H 7.213 0.01 . 556 393 54 HIS HE1 H 7.996 0.01 . 557 393 54 HIS CA C 59.250 0.25 . 558 393 54 HIS CB C 27.257 0.25 . 559 393 54 HIS CE1 C 139.350 0.25 . 560 393 54 HIS N N 119.678 0.25 . 561 394 55 MET H H 9.135 0.01 . 562 394 55 MET HA H 3.712 0.01 . 563 394 55 MET HB2 H 2.412 0.01 . 564 394 55 MET HB3 H 2.288 0.01 . 565 394 55 MET HG2 H 2.971 0.01 . 566 394 55 MET HG3 H 2.994 0.01 . 567 394 55 MET HE H 1.971 0.01 . 568 394 55 MET CA C 59.428 0.25 . 569 394 55 MET CB C 34.400 0.25 . 570 394 55 MET CG C 31.619 0.25 . 571 394 55 MET CE C 16.836 0.25 . 572 394 55 MET N N 119.628 0.25 . 573 395 56 THR H H 7.673 0.01 . 574 395 56 THR HA H 3.905 0.01 . 575 395 56 THR HB H 4.015 0.01 . 576 395 56 THR HG2 H 1.067 0.01 . 577 395 56 THR CA C 65.277 0.25 . 578 395 56 THR CB C 69.181 0.25 . 579 395 56 THR CG2 C 21.142 0.25 . 580 395 56 THR N N 110.193 0.25 . 581 396 57 HIS H H 7.054 0.01 . 582 396 57 HIS HA H 4.840 0.01 . 583 396 57 HIS HB2 H 3.348 0.01 . 584 396 57 HIS HB3 H 2.999 0.01 . 585 396 57 HIS HD2 H 7.206 0.01 . 586 396 57 HIS HE1 H 8.116 0.01 . 587 396 57 HIS CA C 54.765 0.25 . 588 396 57 HIS CB C 30.415 0.25 . 589 396 57 HIS CD2 C 120.546 0.25 . 590 396 57 HIS CE1 C 136.849 0.25 . 591 396 57 HIS N N 115.391 0.25 . 592 397 58 CYS H H 7.213 0.01 . 593 397 58 CYS HA H 4.051 0.01 . 594 397 58 CYS HB2 H 1.924 0.01 . 595 397 58 CYS HB3 H 2.529 0.01 . 596 397 58 CYS CA C 60.560 0.25 . 597 397 58 CYS CB C 29.611 0.25 . 598 397 58 CYS N N 123.805 0.25 . 599 398 59 GLN H H 9.180 0.01 . 600 398 59 GLN HA H 4.743 0.01 . 601 398 59 GLN HB2 H 1.858 0.01 . 602 398 59 GLN HB3 H 2.406 0.01 . 603 398 59 GLN HG2 H 2.383 0.01 . 604 398 59 GLN HG3 H 2.423 0.01 . 605 398 59 GLN HE21 H 6.891 0.01 . 606 398 59 GLN HE22 H 7.484 0.01 . 607 398 59 GLN CA C 54.869 0.25 . 608 398 59 GLN CB C 29.443 0.25 . 609 398 59 GLN CG C 33.691 0.25 . 610 398 59 GLN N N 129.030 0.25 . 611 398 59 GLN NE2 N 112.427 0.25 . 612 399 60 ALA H H 8.779 0.01 . 613 399 60 ALA HA H 4.362 0.01 . 614 399 60 ALA HB H 1.454 0.01 . 615 399 60 ALA CA C 53.119 0.25 . 616 399 60 ALA CB C 19.635 0.25 . 617 399 60 ALA N N 125.172 0.25 . 618 400 61 GLY H H 8.249 0.01 . 619 400 61 GLY HA2 H 3.619 0.01 . 620 400 61 GLY HA3 H 3.942 0.01 . 621 400 61 GLY CA C 45.851 0.25 . 622 400 61 GLY N N 108.038 0.25 . 623 401 62 LYS H H 9.030 0.01 . 624 401 62 LYS HA H 4.079 0.01 . 625 401 62 LYS HB2 H 1.859 0.01 . 626 401 62 LYS HB3 H 1.859 0.01 . 627 401 62 LYS HG2 H 1.503 0.01 . 628 401 62 LYS HG3 H 1.503 0.01 . 629 401 62 LYS HD2 H 1.667 0.01 . 630 401 62 LYS HD3 H 1.667 0.01 . 631 401 62 LYS HE2 H 2.987 0.01 . 632 401 62 LYS HE3 H 2.987 0.01 . 633 401 62 LYS CA C 58.173 0.25 . 634 401 62 LYS CB C 32.142 0.25 . 635 401 62 LYS CG C 24.771 0.25 . 636 401 62 LYS CD C 28.896 0.25 . 637 401 62 LYS CE C 41.773 0.25 . 638 401 62 LYS N N 125.690 0.25 . 639 402 63 ALA H H 7.704 0.01 . 640 402 63 ALA HA H 4.408 0.01 . 641 402 63 ALA HB H 1.471 0.01 . 642 402 63 ALA CA C 51.366 0.25 . 643 402 63 ALA CB C 18.726 0.25 . 644 402 63 ALA N N 119.331 0.25 . 645 403 64 CYS H H 7.572 0.01 . 646 403 64 CYS HA H 3.830 0.01 . 647 403 64 CYS HB2 H 2.849 0.01 . 648 403 64 CYS HB3 H 2.810 0.01 . 649 403 64 CYS CA C 62.140 0.25 . 650 403 64 CYS CB C 29.640 0.25 . 651 403 64 CYS N N 122.035 0.25 . 652 404 65 GLN H H 9.043 0.01 . 653 404 65 GLN HA H 4.458 0.01 . 654 404 65 GLN HB2 H 1.875 0.01 . 655 404 65 GLN HB3 H 2.400 0.01 . 656 404 65 GLN HG2 H 2.394 0.01 . 657 404 65 GLN HG3 H 2.468 0.01 . 658 404 65 GLN HE21 H 7.518 0.01 . 659 404 65 GLN HE22 H 6.890 0.01 . 660 404 65 GLN CA C 55.450 0.25 . 661 404 65 GLN CB C 29.291 0.25 . 662 404 65 GLN CG C 34.015 0.25 . 663 404 65 GLN N N 128.958 0.25 . 664 404 65 GLN NE2 N 113.041 0.25 . 665 405 66 VAL H H 9.307 0.01 . 666 405 66 VAL HA H 3.601 0.01 . 667 405 66 VAL HB H 1.811 0.01 . 668 405 66 VAL HG1 H 0.611 0.01 . 669 405 66 VAL HG2 H 0.392 0.01 . 670 405 66 VAL CA C 64.097 0.25 . 671 405 66 VAL CB C 30.651 0.25 . 672 405 66 VAL CG1 C 22.665 0.25 . 673 405 66 VAL CG2 C 20.081 0.25 . 674 405 66 VAL N N 127.696 0.25 . 675 406 67 ALA H H 8.536 0.01 . 676 406 67 ALA HA H 3.811 0.01 . 677 406 67 ALA HB H 0.787 0.01 . 678 406 67 ALA CA C 53.841 0.25 . 679 406 67 ALA CB C 17.305 0.25 . 680 406 67 ALA N N 133.846 0.25 . 681 407 68 HIS H H 8.103 0.01 . 682 407 68 HIS HA H 4.504 0.01 . 683 407 68 HIS HB2 H 3.629 0.01 . 684 407 68 HIS HB3 H 2.930 0.01 . 685 407 68 HIS HD2 H 6.583 0.01 . 686 407 68 HIS HE1 H 7.227 0.01 . 687 407 68 HIS CA C 56.402 0.25 . 688 407 68 HIS CB C 29.432 0.25 . 689 407 68 HIS CD2 C 118.610 0.25 . 690 407 68 HIS CE1 C 136.956 0.25 . 691 407 68 HIS N N 111.325 0.25 . 692 408 69 CYS H H 8.055 0.01 . 693 408 69 CYS HA H 4.129 0.01 . 694 408 69 CYS HB2 H 2.535 0.01 . 695 408 69 CYS HB3 H 3.294 0.01 . 696 408 69 CYS CA C 63.769 0.25 . 697 408 69 CYS CB C 29.841 0.25 . 698 408 69 CYS N N 126.655 0.25 . 699 409 70 ALA H H 8.828 0.01 . 700 409 70 ALA HA H 4.267 0.01 . 701 409 70 ALA HB H 1.492 0.01 . 702 409 70 ALA CA C 55.279 0.25 . 703 409 70 ALA CB C 17.492 0.25 . 704 409 70 ALA N N 118.600 0.25 . 705 410 71 SER H H 8.978 0.01 . 706 410 71 SER HA H 4.129 0.01 . 707 410 71 SER HB2 H 3.720 0.01 . 708 410 71 SER HB3 H 3.720 0.01 . 709 410 71 SER CA C 60.622 0.25 . 710 410 71 SER CB C 60.969 0.25 . 711 410 71 SER N N 114.670 0.25 . 712 411 72 SER H H 7.804 0.01 . 713 411 72 SER HA H 3.940 0.01 . 714 411 72 SER HB2 H 4.388 0.01 . 715 411 72 SER HB3 H 4.423 0.01 . 716 411 72 SER CA C 62.377 0.25 . 717 411 72 SER CB C 63.551 0.25 . 718 411 72 SER N N 120.197 0.25 . 719 412 73 ARG H H 8.816 0.01 . 720 412 73 ARG HA H 3.725 0.01 . 721 412 73 ARG HB2 H 1.995 0.01 . 722 412 73 ARG HB3 H 1.864 0.01 . 723 412 73 ARG HG2 H 1.470 0.01 . 724 412 73 ARG HG3 H 1.470 0.01 . 725 412 73 ARG HD2 H 3.209 0.01 . 726 412 73 ARG HD3 H 3.257 0.01 . 727 412 73 ARG CA C 60.485 0.25 . 728 412 73 ARG CB C 30.174 0.25 . 729 412 73 ARG CG C 28.208 0.25 . 730 412 73 ARG CD C 43.280 0.25 . 731 412 73 ARG N N 122.444 0.25 . 732 413 74 GLN H H 8.051 0.01 . 733 413 74 GLN HA H 3.842 0.01 . 734 413 74 GLN HB2 H 2.274 0.01 . 735 413 74 GLN HB3 H 2.470 0.01 . 736 413 74 GLN HG2 H 2.112 0.01 . 737 413 74 GLN HG3 H 2.555 0.01 . 738 413 74 GLN HE21 H 7.974 0.01 . 739 413 74 GLN HE22 H 6.622 0.01 . 740 413 74 GLN CA C 59.265 0.25 . 741 413 74 GLN CB C 29.153 0.25 . 742 413 74 GLN CG C 34.071 0.25 . 743 413 74 GLN N N 119.054 0.25 . 744 413 74 GLN NE2 N 110.390 0.25 . 745 414 75 ILE H H 8.254 0.01 . 746 414 75 ILE HA H 3.511 0.01 . 747 414 75 ILE HB H 1.735 0.01 . 748 414 75 ILE HG12 H 0.743 0.01 . 749 414 75 ILE HG13 H 1.922 0.01 . 750 414 75 ILE HG2 H 0.740 0.01 . 751 414 75 ILE HD1 H 0.610 0.01 . 752 414 75 ILE CA C 66.207 0.25 . 753 414 75 ILE CB C 38.357 0.25 . 754 414 75 ILE CG1 C 30.136 0.25 . 755 414 75 ILE CG2 C 18.328 0.25 . 756 414 75 ILE CD1 C 13.960 0.25 . 757 414 75 ILE N N 120.354 0.25 . 758 415 76 ILE H H 8.912 0.01 . 759 415 76 ILE HA H 3.665 0.01 . 760 415 76 ILE HB H 1.818 0.01 . 761 415 76 ILE HG12 H 0.878 0.01 . 762 415 76 ILE HG13 H 1.822 0.01 . 763 415 76 ILE HG2 H 0.867 0.01 . 764 415 76 ILE HD1 H 0.714 0.01 . 765 415 76 ILE CA C 65.422 0.25 . 766 415 76 ILE CB C 37.426 0.25 . 767 415 76 ILE CG1 C 29.249 0.25 . 768 415 76 ILE CG2 C 18.099 0.25 . 769 415 76 ILE CD1 C 13.648 0.25 . 770 415 76 ILE N N 120.297 0.25 . 771 416 77 SER H H 8.296 0.01 . 772 416 77 SER HA H 4.045 0.01 . 773 416 77 SER HB2 H 3.844 0.01 . 774 416 77 SER HB3 H 3.857 0.01 . 775 416 77 SER CA C 62.491 0.25 . 776 416 77 SER CB C 63.649 0.25 . 777 416 77 SER N N 114.679 0.25 . 778 417 78 HIS H H 8.154 0.01 . 779 417 78 HIS HA H 4.098 0.01 . 780 417 78 HIS HB2 H 3.524 0.01 . 781 417 78 HIS HB3 H 3.141 0.01 . 782 417 78 HIS HD2 H 7.266 0.01 . 783 417 78 HIS HE1 H 8.206 0.01 . 784 417 78 HIS CA C 60.692 0.25 . 785 417 78 HIS CB C 27.590 0.25 . 786 417 78 HIS CD2 C 131.367 0.25 . 787 417 78 HIS CE1 C 140.084 0.25 . 788 417 78 HIS N N 118.759 0.25 . 789 418 79 TRP H H 8.579 0.01 . 790 418 79 TRP HA H 4.545 0.01 . 791 418 79 TRP HB2 H 3.444 0.01 . 792 418 79 TRP HB3 H 3.403 0.01 . 793 418 79 TRP HD1 H 6.964 0.01 . 794 418 79 TRP HE1 H 10.448 0.01 . 795 418 79 TRP HE3 H 7.234 0.01 . 796 418 79 TRP HZ2 H 7.604 0.01 . 797 418 79 TRP HZ3 H 6.684 0.01 . 798 418 79 TRP HH2 H 6.991 0.01 . 799 418 79 TRP CA C 59.574 0.25 . 800 418 79 TRP CB C 30.370 0.25 . 801 418 79 TRP CD1 C 126.041 0.25 . 802 418 79 TRP CE3 C 121.293 0.25 . 803 418 79 TRP CZ2 C 114.500 0.25 . 804 418 79 TRP CZ3 C 128.032 0.25 . 805 418 79 TRP CH2 C 123.984 0.25 . 806 418 79 TRP N N 119.670 0.25 . 807 418 79 TRP NE1 N 129.419 0.25 . 808 419 80 LYS H H 8.715 0.01 . 809 419 80 LYS HA H 3.755 0.01 . 810 419 80 LYS HB2 H 1.757 0.01 . 811 419 80 LYS HB3 H 1.887 0.01 . 812 419 80 LYS HG2 H 1.445 0.01 . 813 419 80 LYS HG3 H 1.461 0.01 . 814 419 80 LYS HD2 H 1.600 0.01 . 815 419 80 LYS HD3 H 1.600 0.01 . 816 419 80 LYS HE2 H 2.958 0.01 . 817 419 80 LYS HE3 H 2.958 0.01 . 818 419 80 LYS CA C 57.746 0.25 . 819 419 80 LYS CB C 32.513 0.25 . 820 419 80 LYS CG C 24.496 0.25 . 821 419 80 LYS CD C 28.699 0.25 . 822 419 80 LYS CE C 41.470 0.25 . 823 419 80 LYS N N 115.605 0.25 . 824 420 81 ASN H H 7.306 0.01 . 825 420 81 ASN HA H 4.716 0.01 . 826 420 81 ASN HB2 H 2.677 0.01 . 827 420 81 ASN HB3 H 2.535 0.01 . 828 420 81 ASN HD21 H 7.707 0.01 . 829 420 81 ASN HD22 H 7.213 0.01 . 830 420 81 ASN CA C 53.191 0.25 . 831 420 81 ASN CB C 40.904 0.25 . 832 420 81 ASN N N 113.382 0.25 . 833 420 81 ASN ND2 N 115.338 0.25 . 834 421 82 CYS H H 7.705 0.01 . 835 421 82 CYS HA H 3.959 0.01 . 836 421 82 CYS HB2 H 2.050 0.01 . 837 421 82 CYS HB3 H 2.792 0.01 . 838 421 82 CYS CA C 61.082 0.25 . 839 421 82 CYS CB C 28.503 0.25 . 840 421 82 CYS N N 124.562 0.25 . 841 422 83 THR H H 8.439 0.01 . 842 422 83 THR HA H 4.474 0.01 . 843 422 83 THR HB H 4.506 0.01 . 844 422 83 THR HG2 H 1.126 0.01 . 845 422 83 THR CA C 60.577 0.25 . 846 422 83 THR CB C 69.190 0.25 . 847 422 83 THR CG2 C 21.303 0.25 . 848 422 83 THR N N 118.459 0.25 . 849 423 84 ARG HA H 3.944 0.01 . 850 423 84 ARG HB2 H 2.068 0.01 . 851 423 84 ARG HB3 H 2.068 0.01 . 852 423 84 ARG HG2 H 1.806 0.01 . 853 423 84 ARG HG3 H 1.717 0.01 . 854 423 84 ARG HD2 H 3.263 0.01 . 855 423 84 ARG HD3 H 3.320 0.01 . 856 423 84 ARG CA C 59.203 0.25 . 857 423 84 ARG CB C 28.562 0.25 . 858 423 84 ARG CG C 26.082 0.25 . 859 423 84 ARG CD C 42.431 0.25 . 860 424 85 HIS HA H 4.117 0.01 . 861 424 85 HIS HB2 H 3.180 0.01 . 862 424 85 HIS HB3 H 3.180 0.01 . 863 424 85 HIS HD2 H 7.208 0.01 . 864 424 85 HIS CA C 60.267 0.25 . 865 424 85 HIS CB C 27.061 0.25 . 866 424 85 HIS CD2 C 131.696 0.25 . 867 425 86 ASP H H 8.045 0.01 . 868 425 86 ASP HA H 4.510 0.01 . 869 425 86 ASP HB2 H 2.814 0.01 . 870 425 86 ASP HB3 H 2.195 0.01 . 871 425 86 ASP CA C 51.432 0.25 . 872 425 86 ASP CB C 39.446 0.25 . 873 425 86 ASP N N 116.294 0.25 . 874 426 87 CYS H H 7.067 0.01 . 875 426 87 CYS HA H 4.348 0.01 . 876 426 87 CYS HB2 H 2.993 0.01 . 877 426 87 CYS HB3 H 2.993 0.01 . 878 426 87 CYS CA C 57.479 0.25 . 879 426 87 CYS CB C 30.888 0.25 . 880 426 87 CYS N N 122.718 0.25 . 881 427 88 PRO HA H 4.455 0.01 . 882 427 88 PRO HB2 H 2.342 0.01 . 883 427 88 PRO HG2 H 1.856 0.01 . 884 427 88 PRO HD2 H 4.006 0.01 . 885 427 88 PRO HD3 H 4.039 0.01 . 886 427 88 PRO CA C 63.941 0.25 . 887 427 88 PRO CB C 32.322 0.25 . 888 427 88 PRO CG C 32.346 0.25 . 889 427 88 PRO CD C 50.844 0.25 . 890 428 89 VAL H H 8.345 0.01 . 891 428 89 VAL HA H 3.825 0.01 . 892 428 89 VAL HB H 2.118 0.01 . 893 428 89 VAL HG1 H 0.873 0.01 . 894 428 89 VAL HG2 H 0.899 0.01 . 895 428 89 VAL CA C 65.560 0.25 . 896 428 89 VAL CB C 32.913 0.25 . 897 428 89 VAL CG1 C 21.255 0.25 . 898 428 89 VAL CG2 C 23.496 0.25 . 899 428 89 VAL N N 120.185 0.25 . 900 429 90 CYS H H 8.626 0.01 . 901 429 90 CYS HA H 4.258 0.01 . 902 429 90 CYS HB2 H 3.103 0.01 . 903 429 90 CYS HB3 H 2.987 0.01 . 904 429 90 CYS CA C 63.655 0.25 . 905 429 90 CYS CB C 30.920 0.25 . 906 429 90 CYS N N 119.297 0.25 . 907 430 91 LEU H H 7.954 0.01 . 908 430 91 LEU HA H 4.218 0.01 . 909 430 91 LEU HB2 H 1.807 0.01 . 910 430 91 LEU HB3 H 1.844 0.01 . 911 430 91 LEU HG H 1.627 0.01 . 912 430 91 LEU HD1 H 0.888 0.01 . 913 430 91 LEU HD2 H 0.915 0.01 . 914 430 91 LEU CA C 59.754 0.25 . 915 430 91 LEU CB C 38.786 0.25 . 916 430 91 LEU CG C 27.573 0.25 . 917 430 91 LEU CD1 C 24.904 0.25 . 918 430 91 LEU CD2 C 23.765 0.25 . 919 430 91 LEU N N 118.856 0.25 . 920 431 92 PRO HA H 4.416 0.01 . 921 431 92 PRO HB2 H 2.393 0.01 . 922 431 92 PRO HB3 H 1.626 0.01 . 923 431 92 PRO HG2 H 1.636 0.01 . 924 431 92 PRO HG3 H 1.930 0.01 . 925 431 92 PRO HD2 H 3.420 0.01 . 926 431 92 PRO HD3 H 3.653 0.01 . 927 431 92 PRO CA C 65.095 0.25 . 928 431 92 PRO CB C 31.222 0.25 . 929 431 92 PRO CG C 27.050 0.25 . 930 431 92 PRO CD C 49.868 0.25 . 931 432 93 LEU H H 7.349 0.01 . 932 432 93 LEU HA H 4.372 0.01 . 933 432 93 LEU HB2 H 2.191 0.01 . 934 432 93 LEU HB3 H 1.711 0.01 . 935 432 93 LEU HG H 1.715 0.01 . 936 432 93 LEU HD1 H 0.600 0.01 . 937 432 93 LEU HD2 H 0.768 0.01 . 938 432 93 LEU CA C 56.160 0.25 . 939 432 93 LEU CB C 42.085 0.25 . 940 432 93 LEU CG C 27.995 0.25 . 941 432 93 LEU CD1 C 23.714 0.25 . 942 432 93 LEU CD2 C 25.624 0.25 . 943 432 93 LEU N N 115.437 0.25 . 944 433 94 LYS H H 8.060 0.01 . 945 433 94 LYS HA H 4.338 0.01 . 946 433 94 LYS HB2 H 1.897 0.01 . 947 433 94 LYS HB3 H 1.481 0.01 . 948 433 94 LYS HG2 H 1.670 0.01 . 949 433 94 LYS HG3 H 1.479 0.01 . 950 433 94 LYS HD2 H 1.566 0.01 . 951 433 94 LYS HD3 H 1.533 0.01 . 952 433 94 LYS HE2 H 2.654 0.01 . 953 433 94 LYS HE3 H 2.518 0.01 . 954 433 94 LYS CA C 57.718 0.25 . 955 433 94 LYS CB C 32.342 0.25 . 956 433 94 LYS CG C 25.753 0.25 . 957 433 94 LYS CD C 28.970 0.25 . 958 433 94 LYS CE C 41.901 0.25 . 959 433 94 LYS N N 119.003 0.25 . 960 434 95 ASN H H 8.352 0.01 . 961 434 95 ASN HA H 4.712 0.01 . 962 434 95 ASN HB2 H 2.871 0.01 . 963 434 95 ASN HB3 H 2.764 0.01 . 964 434 95 ASN HD21 H 7.656 0.01 . 965 434 95 ASN HD22 H 6.942 0.01 . 966 434 95 ASN CA C 53.299 0.25 . 967 434 95 ASN CB C 38.634 0.25 . 968 434 95 ASN N N 117.799 0.25 . 969 434 95 ASN ND2 N 112.087 0.25 . 970 435 96 ALA H H 8.066 0.01 . 971 435 96 ALA HA H 4.359 0.01 . 972 435 96 ALA HB H 1.483 0.01 . 973 435 96 ALA CA C 52.858 0.25 . 974 435 96 ALA CB C 18.974 0.25 . 975 435 96 ALA N N 123.756 0.25 . 976 436 97 SER H H 8.168 0.01 . 977 436 97 SER HA H 4.390 0.01 . 978 436 97 SER HB2 H 3.935 0.01 . 979 436 97 SER HB3 H 3.873 0.01 . 980 436 97 SER CA C 58.446 0.25 . 981 436 97 SER CB C 63.668 0.25 . 982 436 97 SER N N 113.963 0.25 . 983 437 98 ASP H H 8.343 0.01 . 984 437 98 ASP HA H 4.622 0.01 . 985 437 98 ASP HB2 H 2.707 0.01 . 986 437 98 ASP HB3 H 2.693 0.01 . 987 437 98 ASP CA C 54.138 0.25 . 988 437 98 ASP CB C 40.988 0.25 . 989 437 98 ASP N N 122.139 0.25 . 990 438 99 LYS H H 8.147 0.01 . 991 438 99 LYS HA H 4.342 0.01 . 992 438 99 LYS HB2 H 1.893 0.01 . 993 438 99 LYS HB3 H 1.893 0.01 . 994 438 99 LYS HG2 H 1.465 0.01 . 995 438 99 LYS HG3 H 1.427 0.01 . 996 438 99 LYS HD2 H 1.752 0.01 . 997 438 99 LYS HD3 H 1.696 0.01 . 998 438 99 LYS HE2 H 3.002 0.01 . 999 438 99 LYS HE3 H 2.979 0.01 . 1000 438 99 LYS CA C 55.989 0.25 . 1001 438 99 LYS CB C 32.871 0.25 . 1002 438 99 LYS CG C 24.575 0.25 . 1003 438 99 LYS CE C 41.894 0.25 . 1004 438 99 LYS N N 121.516 0.25 . 1005 439 100 ARG H H 7.996 0.01 . 1006 439 100 ARG HA H 4.174 0.01 . 1007 439 100 ARG HB2 H 1.856 0.01 . 1008 439 100 ARG HB3 H 1.728 0.01 . 1009 439 100 ARG HG2 H 1.616 0.01 . 1010 439 100 ARG HG3 H 1.616 0.01 . 1011 439 100 ARG HD2 H 3.196 0.01 . 1012 439 100 ARG CA C 57.262 0.25 . 1013 439 100 ARG CB C 31.373 0.25 . 1014 439 100 ARG CG C 27.235 0.25 . 1015 439 100 ARG CD C 43.318 0.25 . 1016 439 100 ARG N N 127.707 0.25 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-COSY' '3D 1H-13C NOESY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '12C-filtered-13C-edited NOESY-HSQC' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_5 $sample_3 $sample_4 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RelA-TA2 _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 1 421 1 GLY HA2 H 3.574 0.01 . 2 421 1 GLY HA3 H 3.447 0.01 . 3 421 1 GLY H H 8.348 0.01 . 4 421 1 GLY N N 107.193 0.25 . 5 422 2 SER H H 8.549 0.01 . 6 422 2 SER HA H 4.808 0.01 . 7 422 2 SER HB2 H 3.904 0.01 . 8 422 2 SER HB3 H 3.904 0.01 . 9 422 2 SER CA C 59.694 0.25 . 10 422 2 SER N N 111.016 0.25 . 11 423 3 HIS HA H 4.620 0.01 . 12 423 3 HIS HB2 H 3.249 0.01 . 13 423 3 HIS HB3 H 3.038 0.01 . 14 423 3 HIS HD2 H 7.058 0.01 . 15 423 3 HIS CA C 57.467 0.25 . 16 423 3 HIS CB C 29.877 0.25 . 17 423 3 HIS CD2 C 119.663 0.25 . 18 424 4 MET H H 8.372 0.01 . 19 424 4 MET HA H 4.419 0.01 . 20 424 4 MET HB2 H 1.934 0.01 . 21 424 4 MET HB3 H 2.026 0.01 . 22 424 4 MET HG2 H 2.413 0.01 . 23 424 4 MET HG3 H 2.480 0.01 . 24 424 4 MET CA C 55.130 0.25 . 25 424 4 MET CB C 32.650 0.25 . 26 424 4 MET CG C 31.590 0.25 . 27 424 4 MET N N 121.859 0.25 . 28 425 5 LYS H H 8.475 0.01 . 29 425 5 LYS HA H 4.325 0.01 . 30 425 5 LYS HB2 H 1.840 0.01 . 31 425 5 LYS HB3 H 1.762 0.01 . 32 425 5 LYS HG2 H 1.452 0.01 . 33 425 5 LYS HG3 H 1.427 0.01 . 34 425 5 LYS HD2 H 1.680 0.01 . 35 425 5 LYS HD3 H 1.668 0.01 . 36 425 5 LYS HE2 H 2.968 0.01 . 37 425 5 LYS HE3 H 2.968 0.01 . 38 425 5 LYS CA C 55.932 0.25 . 39 425 5 LYS CB C 32.832 0.25 . 40 425 5 LYS CG C 24.614 0.25 . 41 425 5 LYS CD C 28.725 0.25 . 42 425 5 LYS CE C 41.609 0.25 . 43 425 5 LYS N N 123.061 0.25 . 44 426 6 SER H H 8.379 0.01 . 45 426 6 SER HA H 4.500 0.01 . 46 426 6 SER HB2 H 3.857 0.01 . 47 426 6 SER HB3 H 3.857 0.01 . 48 426 6 SER CA C 57.926 0.25 . 49 426 6 SER CB C 63.414 0.25 . 50 426 6 SER N N 117.180 0.25 . 51 427 7 THR H H 8.255 0.01 . 52 427 7 THR HA H 4.504 0.01 . 53 427 7 THR CA C 63.414 0.25 . 54 427 7 THR CB C 69.416 0.25 . 55 427 7 THR N N 115.500 0.25 . 56 428 8 GLN H H 8.420 0.01 . 57 428 8 GLN HA H 4.332 0.01 . 58 428 8 GLN HB2 H 2.096 0.01 . 59 428 8 GLN HB3 H 1.964 0.01 . 60 428 8 GLN HG2 H 2.342 0.01 . 61 428 8 GLN HG3 H 2.333 0.01 . 62 428 8 GLN CA C 55.422 0.25 . 63 428 8 GLN CB C 29.231 0.25 . 64 428 8 GLN CG C 33.517 0.25 . 65 428 8 GLN N N 122.482 0.25 . 66 429 9 ALA H H 8.424 0.01 . 67 429 9 ALA HA H 4.302 0.01 . 68 429 9 ALA HB H 1.373 0.01 . 69 429 9 ALA CA C 52.294 0.25 . 70 429 9 ALA CB C 18.856 0.25 . 71 429 9 ALA N N 125.454 0.25 . 72 430 10 GLY H H 8.416 0.01 . 73 430 10 GLY HA2 H 3.949 0.01 . 74 430 10 GLY HA3 H 3.949 0.01 . 75 430 10 GLY CA C 44.900 0.25 . 76 430 10 GLY N N 108.355 0.25 . 77 431 11 GLU H H 8.411 0.01 . 78 431 11 GLU HA H 4.298 0.01 . 79 431 11 GLU HB2 H 2.070 0.01 . 80 431 11 GLU HB3 H 1.959 0.01 . 81 431 11 GLU HG2 H 2.255 0.01 . 82 431 11 GLU HG3 H 2.279 0.01 . 83 431 11 GLU CA C 56.397 0.25 . 84 431 11 GLU CB C 30.105 0.25 . 85 431 11 GLU CG C 36.098 0.25 . 86 431 11 GLU N N 120.858 0.25 . 87 432 12 GLY H H 8.624 0.01 . 88 432 12 GLY HA2 H 4.002 0.01 . 89 432 12 GLY HA3 H 3.953 0.01 . 90 432 12 GLY CA C 45.039 0.25 . 91 432 12 GLY N N 109.908 0.25 . 92 433 13 THR H H 8.043 0.01 . 93 433 13 THR HA H 4.380 0.01 . 94 433 13 THR HB H 4.295 0.01 . 95 433 13 THR HG2 H 1.190 0.01 . 96 433 13 THR CA C 61.463 0.25 . 97 433 13 THR CB C 69.949 0.25 . 98 433 13 THR CG2 C 21.271 0.25 . 99 433 13 THR N N 112.786 0.25 . 100 434 14 LEU H H 8.562 0.01 . 101 434 14 LEU HA H 4.259 0.01 . 102 434 14 LEU HB2 H 1.622 0.01 . 103 434 14 LEU HB3 H 1.622 0.01 . 104 434 14 LEU HG H 1.595 0.01 . 105 434 14 LEU HD1 H 0.810 0.01 . 106 434 14 LEU HD2 H 0.800 0.01 . 107 434 14 LEU CA C 55.895 0.25 . 108 434 14 LEU CB C 41.598 0.25 . 109 434 14 LEU CG C 26.867 0.25 . 110 434 14 LEU CD1 C 24.050 0.25 . 111 434 14 LEU CD2 C 23.261 0.25 . 112 434 14 LEU N N 124.221 0.25 . 113 435 15 SER H H 8.288 0.01 . 114 435 15 SER HA H 4.193 0.01 . 115 435 15 SER HB2 H 3.834 0.01 . 116 435 15 SER HB3 H 3.907 0.01 . 117 435 15 SER CA C 59.526 0.25 . 118 435 15 SER CB C 63.040 0.25 . 119 435 15 SER N N 114.838 0.25 . 120 436 16 GLU H H 8.198 0.01 . 121 436 16 GLU HA H 4.092 0.01 . 122 436 16 GLU HB2 H 2.070 0.01 . 123 436 16 GLU HB3 H 2.015 0.01 . 124 436 16 GLU HG2 H 2.284 0.01 . 125 436 16 GLU HG3 H 2.252 0.01 . 126 436 16 GLU CA C 57.792 0.25 . 127 436 16 GLU CB C 29.324 0.25 . 128 436 16 GLU CG C 36.300 0.25 . 129 436 16 GLU N N 122.039 0.25 . 130 437 17 ALA H H 8.078 0.01 . 131 437 17 ALA HA H 4.169 0.01 . 132 437 17 ALA HB H 1.403 0.01 . 133 437 17 ALA CA C 53.585 0.25 . 134 437 17 ALA CB C 18.310 0.25 . 135 437 17 ALA N N 122.212 0.25 . 136 438 18 LEU H H 8.019 0.01 . 137 438 18 LEU HA H 4.158 0.01 . 138 438 18 LEU HB2 H 1.732 0.01 . 139 438 18 LEU HB3 H 1.732 0.01 . 140 438 18 LEU HG H 1.567 0.01 . 141 438 18 LEU HD1 H 0.796 0.01 . 142 438 18 LEU HD2 H 0.863 0.01 . 143 438 18 LEU CA C 55.799 0.25 . 144 438 18 LEU CB C 41.598 0.25 . 145 438 18 LEU CG C 26.536 0.25 . 146 438 18 LEU CD1 C 23.423 0.25 . 147 438 18 LEU CD2 C 24.661 0.25 . 148 438 18 LEU N N 117.404 0.25 . 149 439 19 LEU H H 7.715 0.01 . 150 439 19 LEU HA H 4.116 0.01 . 151 439 19 LEU HB2 H 1.595 0.01 . 152 439 19 LEU HB3 H 1.595 0.01 . 153 439 19 LEU HG H 1.389 0.01 . 154 439 19 LEU HD1 H 0.867 0.01 . 155 439 19 LEU HD2 H 0.815 0.01 . 156 439 19 LEU CA C 55.899 0.25 . 157 439 19 LEU CB C 41.808 0.25 . 158 439 19 LEU CG C 26.489 0.25 . 159 439 19 LEU CD1 C 24.731 0.25 . 160 439 19 LEU CD2 C 23.890 0.25 . 161 439 19 LEU N N 118.826 0.25 . 162 440 20 HIS H H 7.925 0.01 . 163 440 20 HIS HA H 4.667 0.01 . 164 440 20 HIS HB2 H 3.304 0.01 . 165 440 20 HIS HB3 H 3.058 0.01 . 166 440 20 HIS HD2 H 7.031 0.01 . 167 440 20 HIS CA C 55.843 0.25 . 168 440 20 HIS CB C 30.443 0.25 . 169 440 20 HIS CD2 C 119.486 0.25 . 170 440 20 HIS N N 115.932 0.25 . 171 441 21 LEU H H 7.670 0.01 . 172 441 21 LEU HA H 4.238 0.01 . 173 441 21 LEU HB2 H 1.452 0.01 . 174 441 21 LEU HB3 H 1.608 0.01 . 175 441 21 LEU HG H 1.626 0.01 . 176 441 21 LEU HD1 H 0.786 0.01 . 177 441 21 LEU HD2 H 0.795 0.01 . 178 441 21 LEU CA C 54.686 0.25 . 179 441 21 LEU CB C 42.330 0.25 . 180 441 21 LEU CG C 26.728 0.25 . 181 441 21 LEU CD1 C 25.069 0.25 . 182 441 21 LEU CD2 C 23.869 0.25 . 183 441 21 LEU N N 121.842 0.25 . 184 442 22 GLN H H 8.346 0.01 . 185 442 22 GLN HA H 4.367 0.01 . 186 442 22 GLN HB2 H 1.972 0.01 . 187 442 22 GLN HB3 H 1.972 0.01 . 188 442 22 GLN HG2 H 2.299 0.01 . 189 442 22 GLN HG3 H 2.299 0.01 . 190 442 22 GLN CA C 55.409 0.25 . 191 442 22 GLN CB C 29.090 0.25 . 192 442 22 GLN CG C 33.525 0.25 . 193 442 22 GLN N N 121.022 0.25 . 194 443 23 PHE H H 8.248 0.01 . 195 443 23 PHE HA H 4.692 0.01 . 196 443 23 PHE HB2 H 3.100 0.01 . 197 443 23 PHE HB3 H 2.906 0.01 . 198 443 23 PHE HD1 H 7.136 0.01 . 199 443 23 PHE HD2 H 7.231 0.01 . 200 443 23 PHE HZ H 7.206 0.01 . 201 443 23 PHE CA C 56.909 0.25 . 202 443 23 PHE CB C 40.154 0.25 . 203 443 23 PHE CD1 C 132.018 0.25 . 204 443 23 PHE CD2 C 131.035 0.25 . 205 443 23 PHE CZ C 129.460 0.25 . 206 443 23 PHE N N 120.656 0.25 . 207 444 24 ASP H H 8.681 0.01 . 208 444 24 ASP HA H 4.209 0.01 . 209 444 24 ASP HB2 H 2.688 0.01 . 210 444 24 ASP HB3 H 2.858 0.01 . 211 444 24 ASP CA C 56.786 0.25 . 212 444 24 ASP CB C 41.699 0.25 . 213 444 24 ASP N N 124.426 0.25 . 214 445 25 ALA H H 8.643 0.01 . 215 445 25 ALA HA H 4.331 0.01 . 216 445 25 ALA HB H 1.532 0.01 . 217 445 25 ALA CA C 53.217 0.25 . 218 445 25 ALA CB C 18.776 0.25 . 219 445 25 ALA N N 125.132 0.25 . 220 446 26 ASP H H 8.502 0.01 . 221 446 26 ASP HA H 4.681 0.01 . 222 446 26 ASP HB2 H 2.717 0.01 . 223 446 26 ASP HB3 H 2.819 0.01 . 224 446 26 ASP CA C 53.860 0.25 . 225 446 26 ASP CB C 40.840 0.25 . 226 446 26 ASP N N 117.395 0.25 . 227 447 27 GLU H H 7.840 0.01 . 228 447 27 GLU HA H 4.211 0.01 . 229 447 27 GLU HB2 H 2.154 0.01 . 230 447 27 GLU HB3 H 2.071 0.01 . 231 447 27 GLU HG2 H 2.253 0.01 . 232 447 27 GLU HG3 H 2.380 0.01 . 233 447 27 GLU CA C 56.475 0.25 . 234 447 27 GLU CB C 30.056 0.25 . 235 447 27 GLU CG C 35.596 0.25 . 236 447 27 GLU N N 121.142 0.25 . 237 448 28 ASP H H 8.695 0.01 . 238 448 28 ASP HA H 4.711 0.01 . 239 448 28 ASP HB2 H 2.817 0.01 . 240 448 28 ASP HB3 H 2.585 0.01 . 241 448 28 ASP CA C 53.260 0.25 . 242 448 28 ASP CB C 41.680 0.25 . 243 448 28 ASP N N 122.330 0.25 . 244 449 29 LEU H H 8.625 0.01 . 245 449 29 LEU HA H 3.841 0.01 . 246 449 29 LEU HB2 H 1.553 0.01 . 247 449 29 LEU HB3 H 1.519 0.01 . 248 449 29 LEU HG H 1.503 0.01 . 249 449 29 LEU HD1 H 0.442 0.01 . 250 449 29 LEU HD2 H 0.682 0.01 . 251 449 29 LEU CA C 55.547 0.25 . 252 449 29 LEU CB C 41.723 0.25 . 253 449 29 LEU CG C 26.670 0.25 . 254 449 29 LEU CD1 C 23.211 0.25 . 255 449 29 LEU CD2 C 25.269 0.25 . 256 449 29 LEU N N 125.187 0.25 . 257 450 30 GLY H H 8.737 0.01 . 258 450 30 GLY HA2 H 3.920 0.01 . 259 450 30 GLY HA3 H 3.589 0.01 . 260 450 30 GLY CA C 46.658 0.25 . 261 450 30 GLY N N 105.712 0.25 . 262 451 31 ALA H H 8.207 0.01 . 263 451 31 ALA HA H 4.209 0.01 . 264 451 31 ALA HB H 1.449 0.01 . 265 451 31 ALA CA C 53.479 0.25 . 266 451 31 ALA CB C 18.030 0.25 . 267 451 31 ALA N N 123.147 0.25 . 268 452 32 LEU H H 7.732 0.01 . 269 452 32 LEU HA H 4.115 0.01 . 270 452 32 LEU HB2 H 1.411 0.01 . 271 452 32 LEU HB3 H 1.615 0.01 . 272 452 32 LEU HG H 1.615 0.01 . 273 452 32 LEU HD1 H 0.861 0.01 . 274 452 32 LEU HD2 H 0.847 0.01 . 275 452 32 LEU CA C 55.696 0.25 . 276 452 32 LEU CB C 41.677 0.25 . 277 452 32 LEU CG C 26.828 0.25 . 278 452 32 LEU CD1 C 25.522 0.25 . 279 452 32 LEU CD2 C 23.457 0.25 . 280 452 32 LEU N N 117.046 0.25 . 281 453 33 LEU H H 7.543 0.01 . 282 453 33 LEU HA H 4.166 0.01 . 283 453 33 LEU HB2 H 1.746 0.01 . 284 453 33 LEU HB3 H 1.600 0.01 . 285 453 33 LEU HG H 1.690 0.01 . 286 453 33 LEU HD1 H 0.874 0.01 . 287 453 33 LEU HD2 H 0.816 0.01 . 288 453 33 LEU CA C 54.972 0.25 . 289 453 33 LEU CB C 41.748 0.25 . 290 453 33 LEU CG C 26.730 0.25 . 291 453 33 LEU CD1 C 25.471 0.25 . 292 453 33 LEU CD2 C 22.892 0.25 . 293 453 33 LEU N N 116.188 0.25 . 294 454 34 GLY H H 7.894 0.01 . 295 454 34 GLY HA2 H 4.003 0.01 . 296 454 34 GLY HA3 H 3.837 0.01 . 297 454 34 GLY CA C 45.167 0.25 . 298 454 34 GLY N N 107.290 0.25 . 299 455 35 ASN H H 8.508 0.01 . 300 455 35 ASN HA H 4.753 0.01 . 301 455 35 ASN HB2 H 2.781 0.01 . 302 455 35 ASN HB3 H 2.834 0.01 . 303 455 35 ASN HD21 H 6.967 0.01 . 304 455 35 ASN HD22 H 7.631 0.01 . 305 455 35 ASN CA C 52.917 0.25 . 306 455 35 ASN CB C 38.430 0.25 . 307 455 35 ASN N N 118.767 0.25 . 308 455 35 ASN ND2 N 112.369 0.25 . 309 456 36 SER H H 8.263 0.01 . 310 456 36 SER HA H 4.517 0.01 . 311 456 36 SER HB2 H 3.893 0.01 . 312 456 36 SER HB3 H 3.893 0.01 . 313 456 36 SER CA C 58.373 0.25 . 314 456 36 SER N N 115.559 0.25 . 315 457 37 THR H H 8.158 0.01 . 316 457 37 THR HA H 4.308 0.01 . 317 457 37 THR HB H 4.199 0.01 . 318 457 37 THR HG2 H 1.153 0.01 . 319 457 37 THR CA C 61.440 0.25 . 320 457 37 THR CB C 69.293 0.25 . 321 457 37 THR CG2 C 21.375 0.25 . 322 457 37 THR N N 115.417 0.25 . 323 458 38 ASP H H 8.300 0.01 . 324 458 38 ASP HA H 4.855 0.01 . 325 458 38 ASP HB2 H 2.735 0.01 . 326 458 38 ASP HB3 H 2.543 0.01 . 327 458 38 ASP CA C 51.925 0.25 . 328 458 38 ASP CB C 41.232 0.25 . 329 458 38 ASP N N 124.344 0.25 . 330 459 39 PRO HA H 4.339 0.01 . 331 459 39 PRO HB2 H 2.239 0.01 . 332 459 39 PRO HB3 H 1.961 0.01 . 333 459 39 PRO HG2 H 1.958 0.01 . 334 459 39 PRO HG3 H 1.993 0.01 . 335 459 39 PRO HD2 H 3.854 0.01 . 336 459 39 PRO HD3 H 3.796 0.01 . 337 459 39 PRO CA C 63.523 0.25 . 338 459 39 PRO CB C 31.754 0.25 . 339 459 39 PRO CG C 32.060 0.25 . 340 459 39 PRO CD C 50.482 0.25 . 341 460 40 GLY H H 8.587 0.01 . 342 460 40 GLY HA2 H 3.897 0.01 . 343 460 40 GLY HA3 H 3.789 0.01 . 344 460 40 GLY CA C 45.087 0.25 . 345 460 40 GLY N N 108.136 0.25 . 346 461 41 VAL H H 7.604 0.01 . 347 461 41 VAL HA H 4.062 0.01 . 348 461 41 VAL HB H 1.995 0.01 . 349 461 41 VAL HG1 H 0.832 0.01 . 350 461 41 VAL HG2 H 0.802 0.01 . 351 461 41 VAL CA C 61.906 0.25 . 352 461 41 VAL CB C 32.336 0.25 . 353 461 41 VAL CG1 C 20.302 0.25 . 354 461 41 VAL CG2 C 20.839 0.25 . 355 461 41 VAL N N 118.324 0.25 . 356 462 42 PHE H H 8.414 0.01 . 357 462 42 PHE HA H 4.576 0.01 . 358 462 42 PHE HB2 H 3.120 0.01 . 359 462 42 PHE HB3 H 3.036 0.01 . 360 462 42 PHE HD1 H 7.275 0.01 . 361 462 42 PHE HD2 H 7.183 0.01 . 362 462 42 PHE HZ H 7.307 0.01 . 363 462 42 PHE CA C 57.559 0.25 . 364 462 42 PHE CB C 38.962 0.25 . 365 462 42 PHE CD1 C 131.285 0.25 . 366 462 42 PHE CD2 C 131.174 0.25 . 367 462 42 PHE CZ C 129.621 0.25 . 368 462 42 PHE N N 123.349 0.25 . 369 463 43 THR H H 7.707 0.01 . 370 463 43 THR HA H 4.192 0.01 . 371 463 43 THR HB H 4.062 0.01 . 372 463 43 THR HG2 H 1.112 0.01 . 373 463 43 THR CA C 62.025 0.25 . 374 463 43 THR CB C 69.407 0.25 . 375 463 43 THR CG2 C 21.472 0.25 . 376 463 43 THR N N 116.065 0.25 . 377 464 44 ASP H H 8.346 0.01 . 378 464 44 ASP HA H 4.601 0.01 . 379 464 44 ASP HB2 H 2.547 0.01 . 380 464 44 ASP HB3 H 2.738 0.01 . 381 464 44 ASP CA C 53.651 0.25 . 382 464 44 ASP CB C 41.275 0.25 . 383 464 44 ASP N N 123.643 0.25 . 384 465 45 LEU H H 8.677 0.01 . 385 465 45 LEU HA H 3.932 0.01 . 386 465 45 LEU HB2 H 1.663 0.01 . 387 465 45 LEU HB3 H 1.300 0.01 . 388 465 45 LEU HG H 1.408 0.01 . 389 465 45 LEU HD1 H 0.614 0.01 . 390 465 45 LEU HD2 H 0.455 0.01 . 391 465 45 LEU CA C 56.185 0.25 . 392 465 45 LEU CB C 41.344 0.25 . 393 465 45 LEU CG C 26.470 0.25 . 394 465 45 LEU CD1 C 25.269 0.25 . 395 465 45 LEU CD2 C 22.400 0.25 . 396 465 45 LEU N N 123.077 0.25 . 397 466 46 ALA H H 8.362 0.01 . 398 466 46 ALA HA H 3.984 0.01 . 399 466 46 ALA HB H 1.398 0.01 . 400 466 46 ALA CA C 54.225 0.25 . 401 466 46 ALA CB C 18.097 0.25 . 402 466 46 ALA N N 120.062 0.25 . 403 467 47 SER H H 7.835 0.01 . 404 467 47 SER HA H 4.385 0.01 . 405 467 47 SER HB2 H 3.848 0.01 . 406 467 47 SER HB3 H 3.898 0.01 . 407 467 47 SER CA C 58.032 0.25 . 408 467 47 SER CB C 63.361 0.25 . 409 467 47 SER N N 110.565 0.25 . 410 468 48 VAL H H 7.341 0.01 . 411 468 48 VAL HA H 3.762 0.01 . 412 468 48 VAL HB H 1.997 0.01 . 413 468 48 VAL HG1 H 0.821 0.01 . 414 468 48 VAL HG2 H 0.713 0.01 . 415 468 48 VAL CA C 62.264 0.25 . 416 468 48 VAL CB C 32.029 0.25 . 417 468 48 VAL CG1 C 22.194 0.25 . 418 468 48 VAL CG2 C 20.739 0.25 . 419 468 48 VAL N N 122.990 0.25 . 420 469 49 ASP H H 9.020 0.01 . 421 469 49 ASP HA H 4.948 0.01 . 422 469 49 ASP HB2 H 2.946 0.01 . 423 469 49 ASP HB3 H 2.588 0.01 . 424 469 49 ASP CA C 52.316 0.25 . 425 469 49 ASP CB C 40.499 0.25 . 426 469 49 ASP N N 127.463 0.25 . 427 470 50 ASN H H 8.427 0.01 . 428 470 50 ASN HA H 5.229 0.01 . 429 470 50 ASN HB2 H 3.585 0.01 . 430 470 50 ASN HB3 H 2.184 0.01 . 431 470 50 ASN CA C 50.821 0.25 . 432 470 50 ASN CB C 37.561 0.25 . 433 470 50 ASN N N 124.105 0.25 . 434 471 51 SER H H 8.494 0.01 . 435 471 51 SER HA H 4.113 0.01 . 436 471 51 SER HB2 H 3.926 0.01 . 437 471 51 SER HB3 H 4.021 0.01 . 438 471 51 SER CA C 62.146 0.25 . 439 471 51 SER CB C 62.084 0.25 . 440 471 51 SER N N 117.462 0.25 . 441 472 52 GLU H H 9.063 0.01 . 442 472 52 GLU HA H 4.176 0.01 . 443 472 52 GLU HB2 H 1.980 0.01 . 444 472 52 GLU HB3 H 1.941 0.01 . 445 472 52 GLU HG2 H 2.175 0.01 . 446 472 52 GLU HG3 H 2.297 0.01 . 447 472 52 GLU CA C 58.743 0.25 . 448 472 52 GLU CB C 28.900 0.25 . 449 472 52 GLU CG C 36.472 0.25 . 450 472 52 GLU N N 121.408 0.25 . 451 473 53 PHE H H 8.261 0.01 . 452 473 53 PHE HA H 4.074 0.01 . 453 473 53 PHE HB2 H 3.050 0.01 . 454 473 53 PHE HB3 H 3.340 0.01 . 455 473 53 PHE HD1 H 6.729 0.01 . 456 473 53 PHE HD2 H 6.977 0.01 . 457 473 53 PHE HZ H 6.845 0.01 . 458 473 53 PHE CA C 61.487 0.25 . 459 473 53 PHE CB C 39.172 0.25 . 460 473 53 PHE CD1 C 131.037 0.25 . 461 473 53 PHE CD2 C 130.379 0.25 . 462 473 53 PHE CZ C 127.829 0.25 . 463 473 53 PHE N N 124.028 0.25 . 464 474 54 GLN H H 7.876 0.01 . 465 474 54 GLN HA H 3.704 0.01 . 466 474 54 GLN HB2 H 2.105 0.01 . 467 474 54 GLN HB3 H 2.272 0.01 . 468 474 54 GLN HG2 H 2.322 0.01 . 469 474 54 GLN HG3 H 2.322 0.01 . 470 474 54 GLN HE21 H 6.968 0.01 . 471 474 54 GLN HE22 H 7.448 0.01 . 472 474 54 GLN CA C 58.745 0.25 . 473 474 54 GLN CB C 28.112 0.25 . 474 474 54 GLN CG C 33.409 0.25 . 475 474 54 GLN N N 117.392 0.25 . 476 474 54 GLN NE2 N 112.267 0.25 . 477 475 55 GLN H H 7.713 0.01 . 478 475 55 GLN HA H 4.005 0.01 . 479 475 55 GLN HB2 H 2.115 0.01 . 480 475 55 GLN HB3 H 2.281 0.01 . 481 475 55 GLN HG2 H 2.455 0.01 . 482 475 55 GLN HG3 H 2.417 0.01 . 483 475 55 GLN HE21 H 6.907 0.01 . 484 475 55 GLN HE22 H 7.524 0.01 . 485 475 55 GLN CA C 58.003 0.25 . 486 475 55 GLN CB C 27.949 0.25 . 487 475 55 GLN CG C 33.563 0.25 . 488 475 55 GLN N N 116.259 0.25 . 489 475 55 GLN NE2 N 111.641 0.25 . 490 476 56 LEU H H 7.389 0.01 . 491 476 56 LEU HA H 3.939 0.01 . 492 476 56 LEU HB2 H 1.306 0.01 . 493 476 56 LEU HB3 H 1.306 0.01 . 494 476 56 LEU HG H 1.492 0.01 . 495 476 56 LEU HD1 H 0.679 0.01 . 496 476 56 LEU HD2 H 0.355 0.01 . 497 476 56 LEU CA C 57.137 0.25 . 498 476 56 LEU CB C 41.040 0.25 . 499 476 56 LEU CG C 26.570 0.25 . 500 476 56 LEU CD1 C 23.958 0.25 . 501 476 56 LEU CD2 C 24.395 0.25 . 502 476 56 LEU N N 121.000 0.25 . 503 477 57 LEU H H 7.244 0.01 . 504 477 57 LEU HA H 3.754 0.01 . 505 477 57 LEU HB2 H 1.327 0.01 . 506 477 57 LEU HB3 H 1.461 0.01 . 507 477 57 LEU HG H 1.082 0.01 . 508 477 57 LEU HD1 H 0.573 0.01 . 509 477 57 LEU HD2 H 0.415 0.01 . 510 477 57 LEU CA C 56.143 0.25 . 511 477 57 LEU CB C 41.090 0.25 . 512 477 57 LEU CG C 26.024 0.25 . 513 477 57 LEU CD1 C 25.376 0.25 . 514 477 57 LEU CD2 C 22.195 0.25 . 515 477 57 LEU N N 116.212 0.25 . 516 478 58 ASN H H 7.767 0.01 . 517 478 58 ASN HA H 4.618 0.01 . 518 478 58 ASN HB2 H 2.894 0.01 . 519 478 58 ASN HB3 H 2.756 0.01 . 520 478 58 ASN HD21 H 6.963 0.01 . 521 478 58 ASN HD22 H 7.575 0.01 . 522 478 58 ASN CA C 53.475 0.25 . 523 478 58 ASN CB C 38.284 0.25 . 524 478 58 ASN N N 116.460 0.25 . 525 478 58 ASN ND2 N 111.257 0.25 . 526 479 59 GLN H H 7.925 0.01 . 527 479 59 GLN HA H 4.255 0.01 . 528 479 59 GLN HB2 H 2.168 0.01 . 529 479 59 GLN HB3 H 2.168 0.01 . 530 479 59 GLN HG2 H 2.490 0.01 . 531 479 59 GLN HG3 H 2.432 0.01 . 532 479 59 GLN HE21 H 7.553 0.01 . 533 479 59 GLN HE22 H 6.961 0.01 . 534 479 59 GLN CA C 56.339 0.25 . 535 479 59 GLN CB C 28.746 0.25 . 536 479 59 GLN CG C 33.720 0.25 . 537 479 59 GLN N N 119.455 0.25 . 538 479 59 GLN NE2 N 111.487 0.25 . 539 480 60 GLY H H 8.348 0.01 . 540 480 60 GLY HA2 H 3.989 0.01 . 541 480 60 GLY HA3 H 3.989 0.01 . 542 480 60 GLY CA C 45.082 0.25 . 543 480 60 GLY N N 109.147 0.25 . 544 481 61 VAL H H 7.971 0.01 . 545 481 61 VAL HA H 4.149 0.01 . 546 481 61 VAL HB H 2.087 0.01 . 547 481 61 VAL HG1 H 0.894 0.01 . 548 481 61 VAL HG2 H 0.891 0.01 . 549 481 61 VAL CA C 61.864 0.25 . 550 481 61 VAL CB C 32.538 0.25 . 551 481 61 VAL CG1 C 20.887 0.25 . 552 481 61 VAL CG2 C 20.012 0.25 . 553 481 61 VAL N N 118.669 0.25 . 554 482 62 SER H H 8.421 0.01 . 555 482 62 SER HA H 4.448 0.01 . 556 482 62 SER HB2 H 3.841 0.01 . 557 482 62 SER HB3 H 3.841 0.01 . 558 482 62 SER CA C 57.931 0.25 . 559 482 62 SER CB C 63.310 0.25 . 560 482 62 SER N N 118.973 0.25 . 561 483 63 MET H H 8.472 0.01 . 562 483 63 MET HA H 4.513 0.01 . 563 483 63 MET HB2 H 2.085 0.01 . 564 483 63 MET HB3 H 1.968 0.01 . 565 483 63 MET HG2 H 2.564 0.01 . 566 483 63 MET HG3 H 2.509 0.01 . 567 483 63 MET HE H 2.054 0.01 . 568 483 63 MET CA C 55.130 0.25 . 569 483 63 MET CB C 32.618 0.25 . 570 483 63 MET CG C 31.733 0.25 . 571 483 63 MET CE C 16.653 0.25 . 572 483 63 MET N N 122.653 0.25 . 573 484 64 SER H H 8.312 0.01 . 574 484 64 SER HA H 4.397 0.01 . 575 484 64 SER HB2 H 3.797 0.01 . 576 484 64 SER HB3 H 3.797 0.01 . 577 484 64 SER CA C 58.001 0.25 . 578 484 64 SER CB C 63.388 0.25 . 579 484 64 SER N N 116.533 0.25 . 580 485 65 HIS H H 8.472 0.01 . 581 485 65 HIS HA H 4.620 0.01 . 582 485 65 HIS HB2 H 3.075 0.01 . 583 485 65 HIS HB3 H 3.104 0.01 . 584 485 65 HIS HD2 H 6.971 0.01 . 585 485 65 HIS CA C 56.205 0.25 . 586 485 65 HIS CB C 30.559 0.25 . 587 485 65 HIS CD2 C 119.278 0.25 . 588 485 65 HIS N N 123.016 0.25 . 589 486 66 SER H H 8.457 0.01 . 590 486 66 SER HA H 4.504 0.01 . 591 486 66 SER HB2 H 3.875 0.01 . 592 486 66 SER HB3 H 3.875 0.01 . 593 486 66 SER CA C 58.098 0.25 . 594 486 66 SER CB C 63.470 0.25 . 595 486 66 SER N N 117.328 0.25 . 596 487 67 THR H H 8.288 0.01 . 597 487 67 THR HA H 4.352 0.01 . 598 487 67 THR HB H 4.254 0.01 . 599 487 67 THR HG2 H 1.192 0.01 . 600 487 67 THR CA C 61.428 0.25 . 601 487 67 THR CB C 69.314 0.25 . 602 487 67 THR CG2 C 21.343 0.25 . 603 487 67 THR N N 115.911 0.25 . 604 488 68 ALA H H 8.297 0.01 . 605 488 68 ALA HA H 4.330 0.01 . 606 488 68 ALA HB H 1.346 0.01 . 607 488 68 ALA CA C 51.936 0.25 . 608 488 68 ALA CB C 19.095 0.25 . 609 488 68 ALA N N 126.132 0.25 . 610 489 69 GLU H H 8.275 0.01 . 611 489 69 GLU HA H 4.548 0.01 . 612 489 69 GLU HB2 H 2.057 0.01 . 613 489 69 GLU HB3 H 1.871 0.01 . 614 489 69 GLU HG2 H 2.054 0.01 . 615 489 69 GLU HG3 H 2.285 0.01 . 616 489 69 GLU CA C 53.817 0.25 . 617 489 69 GLU CB C 29.449 0.25 . 618 489 69 GLU CG C 35.858 0.25 . 619 489 69 GLU N N 121.978 0.25 . 620 490 70 PRO HA H 4.201 0.01 . 621 490 70 PRO HB2 H 2.190 0.01 . 622 490 70 PRO HB3 H 1.879 0.01 . 623 490 70 PRO HG2 H 1.985 0.01 . 624 490 70 PRO HG3 H 1.937 0.01 . 625 490 70 PRO HD2 H 3.722 0.01 . 626 490 70 PRO HD3 H 3.664 0.01 . 627 490 70 PRO CA C 64.557 0.25 . 628 490 70 PRO CB C 31.825 0.25 . 629 490 70 PRO CG C 26.929 0.25 . 630 490 70 PRO CD C 49.984 0.25 . stop_ save_