data_6286 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6286 _Entry.Title ; 1H and 15N assignment of SMRT DAD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-08-10 _Entry.Accession_date 2004-08-11 _Entry.Last_release_date 2005-06-02 _Entry.Original_release_date 2005-06-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anna Codina . . . 6286 2 John Schwabe . W.R. . 6286 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6286 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 6286 '1H chemical shifts' 403 6286 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-06-02 2004-08-10 original author . 6286 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1XC5 'BMRB Entry Tracking System' 6286 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6286 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15837933 _Citation.Full_citation . _Citation.Title ; From The Cover: Structural insights into the interaction and activation of histone deacetylase 3 by nuclear receptor corepressors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 102 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6009 _Citation.Page_last 6014 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anna Codina . . . 6286 1 2 James Love . D. . 6286 1 3 Y. Li . . . 6286 1 4 M. Lazar . A. . 6286 1 5 David Neuhaus . . . 6286 1 6 John Schwabe . W.R. . 6286 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SMRT_DAD _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SMRT_DAD _Assembly.Entry_ID 6286 _Assembly.ID 1 _Assembly.Name 'SMRT deacetylase activation domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6286 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SMRT DAD' 1 $SMRT_DAD . . . native . . . . . 6286 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'SMRT DAD' abbreviation 6286 1 'SMRT deacetylase activation domain' system 6286 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; The binding of SMRT to the deacetylase domain (HDAC3) promotes modification of chromatin structure. This process is directly related to repression of transcription. ; 6286 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SMRT_DAD _Entity.Sf_category entity _Entity.Sf_framecode SMRT_DAD _Entity.Entry_ID 6286 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'SMRT deacetylase activation domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NGLMADPMKVYKDRQVMNMW SEQEKETFREKFMQHPKNFG LIASFLERKTVAECVLYYYL TKKNENYK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8291.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1XC5 . "Solution Structure Of The Smrt Deacetylase Activation Domain" . . . . . 100.00 71 100.00 100.00 1.49e-42 . . . . 6286 1 2 no PDB 4A69 . "Structure Of Hdac3 Bound To Corepressor And Inositol Tetraphosphate" . . . . . 100.00 94 100.00 100.00 2.01e-42 . . . . 6286 1 3 no GB AAB91446 . "CTG26 [Homo sapiens]" . . . . . 77.94 186 98.11 98.11 3.21e-30 . . . . 6286 1 4 no REF XP_001102940 . "PREDICTED: nuclear receptor corepressor 2 isoform 4 [Macaca mulatta]" . . . . . 100.00 2782 100.00 100.00 1.85e-40 . . . . 6286 1 5 no REF XP_004310483 . "PREDICTED: nuclear receptor corepressor 2-like [Tursiops truncatus]" . . . . . 100.00 630 97.06 98.53 2.65e-37 . . . . 6286 1 6 no REF XP_006751297 . "PREDICTED: nuclear receptor corepressor 2-like, partial [Leptonychotes weddellii]" . . . . . 100.00 227 98.53 98.53 5.42e-42 . . . . 6286 1 7 no REF XP_006938465 . "PREDICTED: nuclear receptor corepressor 2 [Felis catus]" . . . . . 100.00 2684 98.53 98.53 1.23e-39 . . . . 6286 1 8 no REF XP_009180278 . "PREDICTED: nuclear receptor corepressor 2-like isoform X1 [Papio anubis]" . . . . . 100.00 736 100.00 100.00 3.40e-40 . . . . 6286 1 9 no TPG DAA20733 . "TPA: nuclear receptor co-repressor 2-like [Bos taurus]" . . . . . 100.00 2766 98.53 98.53 1.25e-39 . . . . 6286 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'SMRT DAD' abbreviation 6286 1 'SMRT deacetylase activation domain' common 6286 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 413 ASN . 6286 1 2 414 GLY . 6286 1 3 415 LEU . 6286 1 4 416 MET . 6286 1 5 417 ALA . 6286 1 6 418 ASP . 6286 1 7 419 PRO . 6286 1 8 420 MET . 6286 1 9 421 LYS . 6286 1 10 422 VAL . 6286 1 11 423 TYR . 6286 1 12 424 LYS . 6286 1 13 425 ASP . 6286 1 14 426 ARG . 6286 1 15 427 GLN . 6286 1 16 428 VAL . 6286 1 17 429 MET . 6286 1 18 430 ASN . 6286 1 19 431 MET . 6286 1 20 432 TRP . 6286 1 21 433 SER . 6286 1 22 434 GLU . 6286 1 23 435 GLN . 6286 1 24 436 GLU . 6286 1 25 437 LYS . 6286 1 26 438 GLU . 6286 1 27 439 THR . 6286 1 28 440 PHE . 6286 1 29 441 ARG . 6286 1 30 442 GLU . 6286 1 31 443 LYS . 6286 1 32 444 PHE . 6286 1 33 445 MET . 6286 1 34 446 GLN . 6286 1 35 447 HIS . 6286 1 36 448 PRO . 6286 1 37 449 LYS . 6286 1 38 450 ASN . 6286 1 39 451 PHE . 6286 1 40 452 GLY . 6286 1 41 453 LEU . 6286 1 42 454 ILE . 6286 1 43 455 ALA . 6286 1 44 456 SER . 6286 1 45 457 PHE . 6286 1 46 458 LEU . 6286 1 47 459 GLU . 6286 1 48 460 ARG . 6286 1 49 461 LYS . 6286 1 50 462 THR . 6286 1 51 463 VAL . 6286 1 52 464 ALA . 6286 1 53 465 GLU . 6286 1 54 466 CYS . 6286 1 55 467 VAL . 6286 1 56 468 LEU . 6286 1 57 469 TYR . 6286 1 58 470 TYR . 6286 1 59 471 TYR . 6286 1 60 472 LEU . 6286 1 61 473 THR . 6286 1 62 474 LYS . 6286 1 63 475 LYS . 6286 1 64 476 ASN . 6286 1 65 477 GLU . 6286 1 66 478 ASN . 6286 1 67 479 TYR . 6286 1 68 480 LYS . 6286 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 6286 1 . GLY 2 2 6286 1 . LEU 3 3 6286 1 . MET 4 4 6286 1 . ALA 5 5 6286 1 . ASP 6 6 6286 1 . PRO 7 7 6286 1 . MET 8 8 6286 1 . LYS 9 9 6286 1 . VAL 10 10 6286 1 . TYR 11 11 6286 1 . LYS 12 12 6286 1 . ASP 13 13 6286 1 . ARG 14 14 6286 1 . GLN 15 15 6286 1 . VAL 16 16 6286 1 . MET 17 17 6286 1 . ASN 18 18 6286 1 . MET 19 19 6286 1 . TRP 20 20 6286 1 . SER 21 21 6286 1 . GLU 22 22 6286 1 . GLN 23 23 6286 1 . GLU 24 24 6286 1 . LYS 25 25 6286 1 . GLU 26 26 6286 1 . THR 27 27 6286 1 . PHE 28 28 6286 1 . ARG 29 29 6286 1 . GLU 30 30 6286 1 . LYS 31 31 6286 1 . PHE 32 32 6286 1 . MET 33 33 6286 1 . GLN 34 34 6286 1 . HIS 35 35 6286 1 . PRO 36 36 6286 1 . LYS 37 37 6286 1 . ASN 38 38 6286 1 . PHE 39 39 6286 1 . GLY 40 40 6286 1 . LEU 41 41 6286 1 . ILE 42 42 6286 1 . ALA 43 43 6286 1 . SER 44 44 6286 1 . PHE 45 45 6286 1 . LEU 46 46 6286 1 . GLU 47 47 6286 1 . ARG 48 48 6286 1 . LYS 49 49 6286 1 . THR 50 50 6286 1 . VAL 51 51 6286 1 . ALA 52 52 6286 1 . GLU 53 53 6286 1 . CYS 54 54 6286 1 . VAL 55 55 6286 1 . LEU 56 56 6286 1 . TYR 57 57 6286 1 . TYR 58 58 6286 1 . TYR 59 59 6286 1 . LEU 60 60 6286 1 . THR 61 61 6286 1 . LYS 62 62 6286 1 . LYS 63 63 6286 1 . ASN 64 64 6286 1 . GLU 65 65 6286 1 . ASN 66 66 6286 1 . TYR 67 67 6286 1 . LYS 68 68 6286 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6286 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $SMRT_DAD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6286 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6286 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $SMRT_DAD . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6286 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6286 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SMRT deacetylase activation domain' . . . 1 $SMRT_DAD . . . 1 2 mM . . . . 6286 1 2 NaCl . . . . . . . 50 . . mM . . . . 6286 1 3 'sodium phosphate' . . . . . . . 50 . . mM . . . . 6286 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6286 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SMRT deacetylase activation domain' [U-15N] . . 1 $SMRT_DAD . . . 1 2 mM . . . . 6286 2 2 NaCl . . . . . . . 50 . . mM . . . . 6286 2 3 'sodium phosphate' . . . . . . . 50 . . mM . . . . 6286 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 6286 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'the samples were degased and the tube flushed with argon' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.350 . M 6286 1 pH 6.8 0.1 pH 6286 1 temperature 290 1 K 6286 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6286 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6286 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6286 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6286 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 800 . . . 6286 1 2 NMR_spectrometer_2 Bruker DMX . 600 . . . 6286 1 3 NMR_spectrometer_3 Bruker DRX . 500 . . . 6286 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6286 _Experiment_list.ID 1 _Experiment_list.Details ; Spectrometers were equipped with 5 mm triple-resonance (1H/15N/13C) single-axis gradient probes, and a cryoprobe for the DRX 500 ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '(1H, 1H) DQF-COSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1 2 '(1H, 1H) DQ-correlation' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1 3 '(1H, 1H) NOESY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1 4 '(1H, 1H) TOCSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1 5 '2D 15N-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1 6 '3D 15N-NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1 7 '3D 15N-TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6286 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP methyl . . . . ppm 0.00 external direct 1.0 external spherical parallel . . . . . . 6286 1 N 15 TSP . . . . . ppm . . indirect 0.10132914 . . . . . . . . . 6286 1 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_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 6286 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6286 1 . . 2 $sample_2 . 6286 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASN N N 15 119.61 0.1 . 1 . . . . . . . . 6286 1 2 . 1 1 1 1 ASN H H 1 8.5 0.02 . 1 . . . . . . . . 6286 1 3 . 1 1 1 1 ASN HA H 1 4.7 0.02 . 1 . . . . . . . . 6286 1 4 . 1 1 1 1 ASN HB2 H 1 2.87 0.02 . 2 . . . . . . . . 6286 1 5 . 1 1 1 1 ASN HB3 H 1 2.81 0.02 . 2 . . . . . . . . 6286 1 6 . 1 1 1 1 ASN ND2 N 15 113 0.1 . 1 . . . . . . . . 6286 1 7 . 1 1 1 1 ASN HD21 H 1 7.71 0.02 . 1 . . . . . . . . 6286 1 8 . 1 1 1 1 ASN HD22 H 1 7.02 0.02 . 1 . . . . . . . . 6286 1 9 . 1 1 2 2 GLY N N 15 109.21 0.1 . 1 . . . . . . . . 6286 1 10 . 1 1 2 2 GLY H H 1 8.461 0.02 . 1 . . . . . . . . 6286 1 11 . 1 1 2 2 GLY HA2 H 1 3.939 0.02 . 2 . . . . . . . . 6286 1 12 . 1 1 3 3 LEU N N 15 121.41 0.1 . 1 . . . . . . . . 6286 1 13 . 1 1 3 3 LEU H H 1 8.113 0.02 . 1 . . . . . . . . 6286 1 14 . 1 1 3 3 LEU HA H 1 4.363 0.02 . 1 . . . . . . . . 6286 1 15 . 1 1 3 3 LEU HB2 H 1 1.676 0.02 . 2 . . . . . . . . 6286 1 16 . 1 1 3 3 LEU HG H 1 1.605 0.02 . 1 . . . . . . . . 6286 1 17 . 1 1 3 3 LEU HD11 H 1 0.9523 0.02 . 2 . . . . . . . . 6286 1 18 . 1 1 3 3 LEU HD12 H 1 0.9523 0.02 . 2 . . . . . . . . 6286 1 19 . 1 1 3 3 LEU HD13 H 1 0.9523 0.02 . 2 . . . . . . . . 6286 1 20 . 1 1 3 3 LEU HD21 H 1 0.8717 0.02 . 2 . . . . . . . . 6286 1 21 . 1 1 3 3 LEU HD22 H 1 0.8717 0.02 . 2 . . . . . . . . 6286 1 22 . 1 1 3 3 LEU HD23 H 1 0.8717 0.02 . 2 . . . . . . . . 6286 1 23 . 1 1 4 4 MET N N 15 120.61 0.1 . 1 . . . . . . . . 6286 1 24 . 1 1 4 4 MET H H 1 8.361 0.02 . 1 . . . . . . . . 6286 1 25 . 1 1 4 4 MET HA H 1 4.471 0.02 . 1 . . . . . . . . 6286 1 26 . 1 1 4 4 MET HB2 H 1 2.11 0.02 . 2 . . . . . . . . 6286 1 27 . 1 1 4 4 MET HB3 H 1 2.022 0.02 . 2 . . . . . . . . 6286 1 28 . 1 1 4 4 MET HG2 H 1 2.612 0.02 . 2 . . . . . . . . 6286 1 29 . 1 1 4 4 MET HG3 H 1 2.54 0.02 . 2 . . . . . . . . 6286 1 30 . 1 1 5 5 ALA N N 15 125.01 0.1 . 1 . . . . . . . . 6286 1 31 . 1 1 5 5 ALA H H 1 8.247 0.02 . 1 . . . . . . . . 6286 1 32 . 1 1 5 5 ALA HA H 1 4.293 0.02 . 1 . . . . . . . . 6286 1 33 . 1 1 5 5 ALA HB1 H 1 1.358 0.02 . 1 . . . . . . . . 6286 1 34 . 1 1 5 5 ALA HB2 H 1 1.358 0.02 . 1 . . . . . . . . 6286 1 35 . 1 1 5 5 ALA HB3 H 1 1.358 0.02 . 1 . . . . . . . . 6286 1 36 . 1 1 6 6 ASP N N 15 121.01 0.1 . 1 . . . . . . . . 6286 1 37 . 1 1 6 6 ASP H H 1 8.397 0.02 . 1 . . . . . . . . 6286 1 38 . 1 1 6 6 ASP HA H 1 4.892 0.02 . 1 . . . . . . . . 6286 1 39 . 1 1 6 6 ASP HB2 H 1 2.825 0.02 . 2 . . . . . . . . 6286 1 40 . 1 1 6 6 ASP HB3 H 1 2.621 0.02 . 2 . . . . . . . . 6286 1 41 . 1 1 7 7 PRO HA H 1 4.419 0.02 . 1 . . . . . . . . 6286 1 42 . 1 1 8 8 MET N N 15 117.11 0.1 . 1 . . . . . . . . 6286 1 43 . 1 1 8 8 MET H H 1 8.469 0.02 . 1 . . . . . . . . 6286 1 44 . 1 1 8 8 MET HA H 1 4.523 0.02 . 1 . . . . . . . . 6286 1 45 . 1 1 8 8 MET HB2 H 1 2.156 0.02 . 2 . . . . . . . . 6286 1 46 . 1 1 8 8 MET HG2 H 1 2.705 0.02 . 2 . . . . . . . . 6286 1 47 . 1 1 8 8 MET HG3 H 1 2.537 0.02 . 2 . . . . . . . . 6286 1 48 . 1 1 9 9 LYS N N 15 121.51 0.1 . 1 . . . . . . . . 6286 1 49 . 1 1 9 9 LYS H H 1 7.859 0.02 . 1 . . . . . . . . 6286 1 50 . 1 1 9 9 LYS HA H 1 4.171 0.02 . 1 . . . . . . . . 6286 1 51 . 1 1 9 9 LYS HB2 H 1 1.852 0.02 . 2 . . . . . . . . 6286 1 52 . 1 1 9 9 LYS HG2 H 1 1.514 0.02 . 2 . . . . . . . . 6286 1 53 . 1 1 9 9 LYS HG3 H 1 1.344 0.02 . 2 . . . . . . . . 6286 1 54 . 1 1 9 9 LYS HD2 H 1 1.694 0.02 . 2 . . . . . . . . 6286 1 55 . 1 1 9 9 LYS HE2 H 1 3.03 0.02 . 2 . . . . . . . . 6286 1 56 . 1 1 10 10 VAL N N 15 119.01 0.1 . 1 . . . . . . . . 6286 1 57 . 1 1 10 10 VAL H H 1 7.902 0.02 . 1 . . . . . . . . 6286 1 58 . 1 1 10 10 VAL HA H 1 3.974 0.02 . 1 . . . . . . . . 6286 1 59 . 1 1 10 10 VAL HB H 1 1.997 0.02 . 1 . . . . . . . . 6286 1 60 . 1 1 10 10 VAL HG11 H 1 0.9024 0.02 . 2 . . . . . . . . 6286 1 61 . 1 1 10 10 VAL HG12 H 1 0.9024 0.02 . 2 . . . . . . . . 6286 1 62 . 1 1 10 10 VAL HG13 H 1 0.9024 0.02 . 2 . . . . . . . . 6286 1 63 . 1 1 10 10 VAL HG21 H 1 0.8382 0.02 . 2 . . . . . . . . 6286 1 64 . 1 1 10 10 VAL HG22 H 1 0.8382 0.02 . 2 . . . . . . . . 6286 1 65 . 1 1 10 10 VAL HG23 H 1 0.8382 0.02 . 2 . . . . . . . . 6286 1 66 . 1 1 11 11 TYR N N 15 122.41 0.1 . 1 . . . . . . . . 6286 1 67 . 1 1 11 11 TYR H H 1 8.13 0.02 . 1 . . . . . . . . 6286 1 68 . 1 1 11 11 TYR HA H 1 4.466 0.02 . 1 . . . . . . . . 6286 1 69 . 1 1 11 11 TYR HB2 H 1 3.116 0.02 . 2 . . . . . . . . 6286 1 70 . 1 1 11 11 TYR HB3 H 1 3.007 0.02 . 2 . . . . . . . . 6286 1 71 . 1 1 11 11 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 6286 1 72 . 1 1 11 11 TYR HE2 H 1 6.825 0.02 . 1 . . . . . . . . 6286 1 73 . 1 1 12 12 LYS N N 15 121.91 0.1 . 1 . . . . . . . . 6286 1 74 . 1 1 12 12 LYS H H 1 8.256 0.02 . 1 . . . . . . . . 6286 1 75 . 1 1 12 12 LYS HA H 1 4.168 0.02 . 1 . . . . . . . . 6286 1 76 . 1 1 12 12 LYS HB2 H 1 1.896 0.02 . 2 . . . . . . . . 6286 1 77 . 1 1 12 12 LYS HB3 H 1 1.84 0.02 . 2 . . . . . . . . 6286 1 78 . 1 1 12 12 LYS HG2 H 1 1.442 0.02 . 2 . . . . . . . . 6286 1 79 . 1 1 13 13 ASP N N 15 120.51 0.1 . 1 . . . . . . . . 6286 1 80 . 1 1 13 13 ASP H H 1 8.41 0.02 . 1 . . . . . . . . 6286 1 81 . 1 1 13 13 ASP HA H 1 4.475 0.02 . 1 . . . . . . . . 6286 1 82 . 1 1 13 13 ASP HB2 H 1 2.716 0.02 . 2 . . . . . . . . 6286 1 83 . 1 1 14 14 ARG N N 15 119.91 0.1 . 1 . . . . . . . . 6286 1 84 . 1 1 14 14 ARG H H 1 8.181 0.02 . 1 . . . . . . . . 6286 1 85 . 1 1 14 14 ARG HA H 1 4.182 0.02 . 1 . . . . . . . . 6286 1 86 . 1 1 14 14 ARG HD2 H 1 3.187 0.02 . 2 . . . . . . . . 6286 1 87 . 1 1 14 14 ARG HB2 H 1 1.913 0.02 . 2 . . . . . . . . 6286 1 88 . 1 1 14 14 ARG HB3 H 1 1.859 0.02 . 2 . . . . . . . . 6286 1 89 . 1 1 14 14 ARG HG2 H 1 1.714 0.02 . 2 . . . . . . . . 6286 1 90 . 1 1 14 14 ARG HG3 H 1 1.661 0.02 . 2 . . . . . . . . 6286 1 91 . 1 1 15 15 GLN N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1 92 . 1 1 15 15 GLN H H 1 8.182 0.02 . 1 . . . . . . . . 6286 1 93 . 1 1 15 15 GLN HA H 1 4.214 0.02 . 1 . . . . . . . . 6286 1 94 . 1 1 15 15 GLN HB2 H 1 2.154 0.02 . 2 . . . . . . . . 6286 1 95 . 1 1 15 15 GLN HG2 H 1 2.369 0.02 . 2 . . . . . . . . 6286 1 96 . 1 1 15 15 GLN NE2 N 15 112.6 0.1 . 1 . . . . . . . . 6286 1 97 . 1 1 15 15 GLN HE21 H 1 7.513 0.02 . 1 . . . . . . . . 6286 1 98 . 1 1 15 15 GLN HE22 H 1 6.932 0.02 . 1 . . . . . . . . 6286 1 99 . 1 1 16 16 VAL N N 15 119.71 0.1 . 1 . . . . . . . . 6286 1 100 . 1 1 16 16 VAL H H 1 7.945 0.02 . 1 . . . . . . . . 6286 1 101 . 1 1 16 16 VAL HA H 1 3.99 0.02 . 1 . . . . . . . . 6286 1 102 . 1 1 16 16 VAL HB H 1 2.175 0.02 . 1 . . . . . . . . 6286 1 103 . 1 1 16 16 VAL HG11 H 1 1.07 0.02 . 2 . . . . . . . . 6286 1 104 . 1 1 16 16 VAL HG12 H 1 1.07 0.02 . 2 . . . . . . . . 6286 1 105 . 1 1 16 16 VAL HG13 H 1 1.07 0.02 . 2 . . . . . . . . 6286 1 106 . 1 1 16 16 VAL HG21 H 1 1.033 0.02 . 2 . . . . . . . . 6286 1 107 . 1 1 16 16 VAL HG22 H 1 1.033 0.02 . 2 . . . . . . . . 6286 1 108 . 1 1 16 16 VAL HG23 H 1 1.033 0.02 . 2 . . . . . . . . 6286 1 109 . 1 1 17 17 MET N N 15 119.91 0.1 . 1 . . . . . . . . 6286 1 110 . 1 1 17 17 MET H H 1 8.317 0.02 . 1 . . . . . . . . 6286 1 111 . 1 1 17 17 MET HA H 1 4.495 0.02 . 1 . . . . . . . . 6286 1 112 . 1 1 17 17 MET HB2 H 1 2.154 0.02 . 2 . . . . . . . . 6286 1 113 . 1 1 17 17 MET HG2 H 1 2.686 0.02 . 2 . . . . . . . . 6286 1 114 . 1 1 17 17 MET HE1 H 1 2.561 0.02 . 1 . . . . . . . . 6286 1 115 . 1 1 17 17 MET HE2 H 1 2.561 0.02 . 1 . . . . . . . . 6286 1 116 . 1 1 17 17 MET HE3 H 1 2.561 0.02 . 1 . . . . . . . . 6286 1 117 . 1 1 18 18 ASN N N 15 117.61 0.1 . 1 . . . . . . . . 6286 1 118 . 1 1 18 18 ASN H H 1 8.445 0.02 . 1 . . . . . . . . 6286 1 119 . 1 1 18 18 ASN HA H 1 4.711 0.02 . 1 . . . . . . . . 6286 1 120 . 1 1 18 18 ASN HB2 H 1 2.965 0.02 . 2 . . . . . . . . 6286 1 121 . 1 1 18 18 ASN HB3 H 1 2.902 0.02 . 2 . . . . . . . . 6286 1 122 . 1 1 18 18 ASN ND2 N 15 112.2 0.1 . 1 . . . . . . . . 6286 1 123 . 1 1 18 18 ASN HD21 H 1 6.999 0.02 . 1 . . . . . . . . 6286 1 124 . 1 1 18 18 ASN HD22 H 1 7.853 0.02 . 1 . . . . . . . . 6286 1 125 . 1 1 19 19 MET N N 15 118.31 0.1 . 1 . . . . . . . . 6286 1 126 . 1 1 19 19 MET H H 1 8.162 0.02 . 1 . . . . . . . . 6286 1 127 . 1 1 19 19 MET HA H 1 4.51 0.02 . 1 . . . . . . . . 6286 1 128 . 1 1 19 19 MET HB2 H 1 2.239 0.02 . 2 . . . . . . . . 6286 1 129 . 1 1 19 19 MET HB3 H 1 2.173 0.02 . 2 . . . . . . . . 6286 1 130 . 1 1 19 19 MET HG2 H 1 2.816 0.02 . 2 . . . . . . . . 6286 1 131 . 1 1 19 19 MET HG3 H 1 2.629 0.02 . 2 . . . . . . . . 6286 1 132 . 1 1 20 20 TRP N N 15 123.41 0.1 . 1 . . . . . . . . 6286 1 133 . 1 1 20 20 TRP H H 1 8.207 0.02 . 1 . . . . . . . . 6286 1 134 . 1 1 20 20 TRP HA H 1 4.433 0.02 . 1 . . . . . . . . 6286 1 135 . 1 1 20 20 TRP HB2 H 1 3.096 0.02 . 2 . . . . . . . . 6286 1 136 . 1 1 20 20 TRP HB3 H 1 2.904 0.02 . 2 . . . . . . . . 6286 1 137 . 1 1 20 20 TRP HD1 H 1 7.455 0.02 . 1 . . . . . . . . 6286 1 138 . 1 1 20 20 TRP HE1 H 1 10.65 0.02 . 1 . . . . . . . . 6286 1 139 . 1 1 20 20 TRP HH2 H 1 7.192 0.02 . 1 . . . . . . . . 6286 1 140 . 1 1 20 20 TRP HZ2 H 1 6.964 0.02 . 1 . . . . . . . . 6286 1 141 . 1 1 21 21 SER N N 15 123.11 0.1 . 1 . . . . . . . . 6286 1 142 . 1 1 21 21 SER H H 1 9.997 0.02 . 1 . . . . . . . . 6286 1 143 . 1 1 21 21 SER HA H 1 4.702 0.02 . 1 . . . . . . . . 6286 1 144 . 1 1 21 21 SER HB2 H 1 4.499 0.02 . 2 . . . . . . . . 6286 1 145 . 1 1 21 21 SER HB3 H 1 4.049 0.02 . 2 . . . . . . . . 6286 1 146 . 1 1 22 22 GLU N N 15 120.71 0.1 . 1 . . . . . . . . 6286 1 147 . 1 1 22 22 GLU H H 1 9.248 0.02 . 1 . . . . . . . . 6286 1 148 . 1 1 22 22 GLU HA H 1 4.095 0.02 . 1 . . . . . . . . 6286 1 149 . 1 1 22 22 GLU HB2 H 1 2.208 0.02 . 2 . . . . . . . . 6286 1 150 . 1 1 22 22 GLU HB3 H 1 2.126 0.02 . 2 . . . . . . . . 6286 1 151 . 1 1 22 22 GLU HG2 H 1 2.529 0.02 . 2 . . . . . . . . 6286 1 152 . 1 1 22 22 GLU HG3 H 1 2.481 0.02 . 2 . . . . . . . . 6286 1 153 . 1 1 23 23 GLN N N 15 118.51 0.1 . 1 . . . . . . . . 6286 1 154 . 1 1 23 23 GLN H H 1 8.627 0.02 . 1 . . . . . . . . 6286 1 155 . 1 1 23 23 GLN HA H 1 4.231 0.02 . 1 . . . . . . . . 6286 1 156 . 1 1 23 23 GLN HB2 H 1 2.203 0.02 . 2 . . . . . . . . 6286 1 157 . 1 1 23 23 GLN HB3 H 1 2.095 0.02 . 2 . . . . . . . . 6286 1 158 . 1 1 23 23 GLN HG2 H 1 2.519 0.02 . 2 . . . . . . . . 6286 1 159 . 1 1 23 23 GLN NE2 N 15 113 0.1 . 1 . . . . . . . . 6286 1 160 . 1 1 23 23 GLN HE21 H 1 7.648 0.02 . 1 . . . . . . . . 6286 1 161 . 1 1 23 23 GLN HE22 H 1 7.054 0.02 . 1 . . . . . . . . 6286 1 162 . 1 1 24 24 GLU N N 15 120.71 0.1 . 1 . . . . . . . . 6286 1 163 . 1 1 24 24 GLU H H 1 8.009 0.02 . 1 . . . . . . . . 6286 1 164 . 1 1 24 24 GLU HA H 1 3.981 0.02 . 1 . . . . . . . . 6286 1 165 . 1 1 24 24 GLU HG2 H 1 2.537 0.02 . 2 . . . . . . . . 6286 1 166 . 1 1 24 24 GLU HG3 H 1 2.431 0.02 . 2 . . . . . . . . 6286 1 167 . 1 1 25 25 LYS N N 15 118.41 0.1 . 1 . . . . . . . . 6286 1 168 . 1 1 25 25 LYS H H 1 8.626 0.02 . 1 . . . . . . . . 6286 1 169 . 1 1 25 25 LYS HA H 1 3.952 0.02 . 1 . . . . . . . . 6286 1 170 . 1 1 25 25 LYS HB2 H 1 2.008 0.02 . 2 . . . . . . . . 6286 1 171 . 1 1 25 25 LYS HB3 H 1 1.958 0.02 . 2 . . . . . . . . 6286 1 172 . 1 1 25 25 LYS HG2 H 1 1.476 0.02 . 2 . . . . . . . . 6286 1 173 . 1 1 25 25 LYS HD2 H 1 1.829 0.02 . 2 . . . . . . . . 6286 1 174 . 1 1 25 25 LYS HD3 H 1 1.736 0.02 . 2 . . . . . . . . 6286 1 175 . 1 1 26 26 GLU N N 15 120.91 0.1 . 1 . . . . . . . . 6286 1 176 . 1 1 26 26 GLU H H 1 8.22 0.02 . 1 . . . . . . . . 6286 1 177 . 1 1 26 26 GLU HA H 1 4.338 0.02 . 1 . . . . . . . . 6286 1 178 . 1 1 26 26 GLU HB2 H 1 2.285 0.02 . 2 . . . . . . . . 6286 1 179 . 1 1 26 26 GLU HB3 H 1 2.224 0.02 . 2 . . . . . . . . 6286 1 180 . 1 1 26 26 GLU HG2 H 1 2.445 0.02 . 2 . . . . . . . . 6286 1 181 . 1 1 27 27 THR N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1 182 . 1 1 27 27 THR H H 1 8.625 0.02 . 1 . . . . . . . . 6286 1 183 . 1 1 27 27 THR HA H 1 4.102 0.02 . 1 . . . . . . . . 6286 1 184 . 1 1 27 27 THR HB H 1 4.41 0.02 . 1 . . . . . . . . 6286 1 185 . 1 1 27 27 THR HG21 H 1 1.243 0.02 . 1 . . . . . . . . 6286 1 186 . 1 1 27 27 THR HG22 H 1 1.243 0.02 . 1 . . . . . . . . 6286 1 187 . 1 1 27 27 THR HG23 H 1 1.243 0.02 . 1 . . . . . . . . 6286 1 188 . 1 1 28 28 PHE N N 15 121.01 0.1 . 1 . . . . . . . . 6286 1 189 . 1 1 28 28 PHE H H 1 9.079 0.02 . 1 . . . . . . . . 6286 1 190 . 1 1 28 28 PHE HA H 1 3.867 0.02 . 1 . . . . . . . . 6286 1 191 . 1 1 28 28 PHE HB2 H 1 3.476 0.02 . 2 . . . . . . . . 6286 1 192 . 1 1 28 28 PHE HB3 H 1 3.321 0.02 . 2 . . . . . . . . 6286 1 193 . 1 1 28 28 PHE HD2 H 1 6.683 0.02 . 1 . . . . . . . . 6286 1 194 . 1 1 28 28 PHE HE2 H 1 7.154 0.02 . 1 . . . . . . . . 6286 1 195 . 1 1 28 28 PHE HZ H 1 6.747 0.02 . 1 . . . . . . . . 6286 1 196 . 1 1 29 29 ARG N N 15 118.01 0.1 . 1 . . . . . . . . 6286 1 197 . 1 1 29 29 ARG H H 1 8.314 0.02 . 1 . . . . . . . . 6286 1 198 . 1 1 29 29 ARG HA H 1 4.1 0.02 . 1 . . . . . . . . 6286 1 199 . 1 1 29 29 ARG HB2 H 1 1.972 0.02 . 2 . . . . . . . . 6286 1 200 . 1 1 29 29 ARG HB3 H 1 1.766 0.02 . 2 . . . . . . . . 6286 1 201 . 1 1 30 30 GLU N N 15 118.61 0.1 . 1 . . . . . . . . 6286 1 202 . 1 1 30 30 GLU H H 1 8.384 0.02 . 1 . . . . . . . . 6286 1 203 . 1 1 30 30 GLU HA H 1 4.045 0.02 . 1 . . . . . . . . 6286 1 204 . 1 1 30 30 GLU HB2 H 1 2.232 0.02 . 2 . . . . . . . . 6286 1 205 . 1 1 30 30 GLU HB3 H 1 2.115 0.02 . 2 . . . . . . . . 6286 1 206 . 1 1 30 30 GLU HG2 H 1 2.392 0.02 . 2 . . . . . . . . 6286 1 207 . 1 1 31 31 LYS N N 15 115.61 0.1 . 1 . . . . . . . . 6286 1 208 . 1 1 31 31 LYS H H 1 8.671 0.02 . 1 . . . . . . . . 6286 1 209 . 1 1 31 31 LYS HA H 1 4.077 0.02 . 1 . . . . . . . . 6286 1 210 . 1 1 31 31 LYS HB2 H 1 1.997 0.02 . 2 . . . . . . . . 6286 1 211 . 1 1 31 31 LYS HG2 H 1 1.511 0.02 . 2 . . . . . . . . 6286 1 212 . 1 1 32 32 PHE N N 15 122.01 0.1 . 1 . . . . . . . . 6286 1 213 . 1 1 32 32 PHE H H 1 9.201 0.02 . 1 . . . . . . . . 6286 1 214 . 1 1 32 32 PHE HA H 1 3.511 0.02 . 1 . . . . . . . . 6286 1 215 . 1 1 32 32 PHE HB2 H 1 2.978 0.02 . 2 . . . . . . . . 6286 1 216 . 1 1 32 32 PHE HB3 H 1 2.38 0.02 . 2 . . . . . . . . 6286 1 217 . 1 1 32 32 PHE HD2 H 1 6.813 0.02 . 1 . . . . . . . . 6286 1 218 . 1 1 32 32 PHE HE2 H 1 6.984 0.02 . 1 . . . . . . . . 6286 1 219 . 1 1 32 32 PHE HZ H 1 7.17 0.02 . 1 . . . . . . . . 6286 1 220 . 1 1 33 33 MET N N 15 112.81 0.1 . 1 . . . . . . . . 6286 1 221 . 1 1 33 33 MET H H 1 7.634 0.02 . 1 . . . . . . . . 6286 1 222 . 1 1 33 33 MET HA H 1 4.174 0.02 . 1 . . . . . . . . 6286 1 223 . 1 1 33 33 MET HB2 H 1 2.271 0.02 . 2 . . . . . . . . 6286 1 224 . 1 1 33 33 MET HB3 H 1 2.204 0.02 . 2 . . . . . . . . 6286 1 225 . 1 1 33 33 MET HG2 H 1 2.873 0.02 . 2 . . . . . . . . 6286 1 226 . 1 1 33 33 MET HG3 H 1 2.793 0.02 . 2 . . . . . . . . 6286 1 227 . 1 1 34 34 GLN N N 15 115.21 0.1 . 1 . . . . . . . . 6286 1 228 . 1 1 34 34 GLN H H 1 6.987 0.02 . 1 . . . . . . . . 6286 1 229 . 1 1 34 34 GLN HA H 1 3.882 0.02 . 1 . . . . . . . . 6286 1 230 . 1 1 34 34 GLN HB2 H 1 1.718 0.02 . 2 . . . . . . . . 6286 1 231 . 1 1 34 34 GLN HB3 H 1 1.466 0.02 . 2 . . . . . . . . 6286 1 232 . 1 1 34 34 GLN HG2 H 1 2.332 0.02 . 2 . . . . . . . . 6286 1 233 . 1 1 34 34 GLN HG3 H 1 2.062 0.02 . 2 . . . . . . . . 6286 1 234 . 1 1 34 34 GLN NE2 N 15 117.3 0.1 . 1 . . . . . . . . 6286 1 235 . 1 1 34 34 GLN HE21 H 1 7.357 0.02 . 1 . . . . . . . . 6286 1 236 . 1 1 34 34 GLN HE22 H 1 6.896 0.02 . 1 . . . . . . . . 6286 1 237 . 1 1 35 35 HIS N N 15 117.51 0.1 . 1 . . . . . . . . 6286 1 238 . 1 1 35 35 HIS H H 1 7.817 0.02 . 1 . . . . . . . . 6286 1 239 . 1 1 35 35 HIS HA H 1 4.788 0.02 . 1 . . . . . . . . 6286 1 240 . 1 1 35 35 HIS HB2 H 1 2.98 0.02 . 2 . . . . . . . . 6286 1 241 . 1 1 35 35 HIS HB3 H 1 2.817 0.02 . 2 . . . . . . . . 6286 1 242 . 1 1 35 35 HIS HD2 H 1 6.647 0.02 . 1 . . . . . . . . 6286 1 243 . 1 1 35 35 HIS HE1 H 1 7.759 0.02 . 1 . . . . . . . . 6286 1 244 . 1 1 37 37 LYS HA H 1 5.047 0.02 . 9 . . . . . . . . 6286 1 245 . 1 1 38 38 ASN N N 15 118.21 0.1 . 1 . . . . . . . . 6286 1 246 . 1 1 38 38 ASN H H 1 7.562 0.02 . 1 . . . . . . . . 6286 1 247 . 1 1 38 38 ASN HA H 1 4.836 0.02 . 1 . . . . . . . . 6286 1 248 . 1 1 38 38 ASN HB2 H 1 3.031 0.02 . 2 . . . . . . . . 6286 1 249 . 1 1 38 38 ASN HB3 H 1 2.26 0.02 . 2 . . . . . . . . 6286 1 250 . 1 1 38 38 ASN ND2 N 15 112.8 0.1 . 1 . . . . . . . . 6286 1 251 . 1 1 38 38 ASN HD21 H 1 6.967 0.02 . 1 . . . . . . . . 6286 1 252 . 1 1 38 38 ASN HD22 H 1 7.927 0.02 . 1 . . . . . . . . 6286 1 253 . 1 1 39 39 PHE N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1 254 . 1 1 39 39 PHE H H 1 7.511 0.02 . 1 . . . . . . . . 6286 1 255 . 1 1 39 39 PHE HA H 1 4.133 0.02 . 1 . . . . . . . . 6286 1 256 . 1 1 39 39 PHE HB2 H 1 3.164 0.02 . 2 . . . . . . . . 6286 1 257 . 1 1 39 39 PHE HB3 H 1 2.957 0.02 . 2 . . . . . . . . 6286 1 258 . 1 1 39 39 PHE HD2 H 1 7.28 0.02 . 1 . . . . . . . . 6286 1 259 . 1 1 39 39 PHE HE2 H 1 7.33 0.02 . 1 . . . . . . . . 6286 1 260 . 1 1 39 39 PHE HZ H 1 6.49 0.02 . 1 . . . . . . . . 6286 1 261 . 1 1 40 40 GLY N N 15 106.71 0.1 . 1 . . . . . . . . 6286 1 262 . 1 1 40 40 GLY H H 1 9.113 0.02 . 1 . . . . . . . . 6286 1 263 . 1 1 40 40 GLY HA2 H 1 4.002 0.02 . 2 . . . . . . . . 6286 1 264 . 1 1 40 40 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . 6286 1 265 . 1 1 41 41 LEU N N 15 123.11 0.1 . 1 . . . . . . . . 6286 1 266 . 1 1 41 41 LEU H H 1 7.106 0.02 . 1 . . . . . . . . 6286 1 267 . 1 1 41 41 LEU HA H 1 4.127 0.02 . 1 . . . . . . . . 6286 1 268 . 1 1 41 41 LEU HB2 H 1 1.314 0.02 . 2 . . . . . . . . 6286 1 269 . 1 1 41 41 LEU HG H 1 1.349 0.02 . 1 . . . . . . . . 6286 1 270 . 1 1 41 41 LEU HD11 H 1 0.5819 0.02 . 2 . . . . . . . . 6286 1 271 . 1 1 41 41 LEU HD12 H 1 0.5819 0.02 . 2 . . . . . . . . 6286 1 272 . 1 1 41 41 LEU HD13 H 1 0.5819 0.02 . 2 . . . . . . . . 6286 1 273 . 1 1 41 41 LEU HD21 H 1 0.3964 0.02 . 2 . . . . . . . . 6286 1 274 . 1 1 41 41 LEU HD22 H 1 0.3964 0.02 . 2 . . . . . . . . 6286 1 275 . 1 1 41 41 LEU HD23 H 1 0.3964 0.02 . 2 . . . . . . . . 6286 1 276 . 1 1 42 42 ILE N N 15 121.21 0.1 . 1 . . . . . . . . 6286 1 277 . 1 1 42 42 ILE H H 1 8.518 0.02 . 1 . . . . . . . . 6286 1 278 . 1 1 42 42 ILE HA H 1 3.448 0.02 . 1 . . . . . . . . 6286 1 279 . 1 1 42 42 ILE HB H 1 1.784 0.02 . 1 . . . . . . . . 6286 1 280 . 1 1 42 42 ILE HG21 H 1 0.5348 0.02 . 1 . . . . . . . . 6286 1 281 . 1 1 42 42 ILE HG22 H 1 0.5348 0.02 . 1 . . . . . . . . 6286 1 282 . 1 1 42 42 ILE HG23 H 1 0.5348 0.02 . 1 . . . . . . . . 6286 1 283 . 1 1 42 42 ILE HG12 H 1 1.291 0.02 . 2 . . . . . . . . 6286 1 284 . 1 1 42 42 ILE HG13 H 1 0.9839 0.02 . 2 . . . . . . . . 6286 1 285 . 1 1 42 42 ILE HD11 H 1 0.421 0.02 . 1 . . . . . . . . 6286 1 286 . 1 1 42 42 ILE HD12 H 1 0.421 0.02 . 1 . . . . . . . . 6286 1 287 . 1 1 42 42 ILE HD13 H 1 0.421 0.02 . 1 . . . . . . . . 6286 1 288 . 1 1 43 43 ALA N N 15 117.01 0.1 . 1 . . . . . . . . 6286 1 289 . 1 1 43 43 ALA H H 1 8.588 0.02 . 1 . . . . . . . . 6286 1 290 . 1 1 43 43 ALA HA H 1 4.118 0.02 . 1 . . . . . . . . 6286 1 291 . 1 1 43 43 ALA HB1 H 1 1.626 0.02 . 1 . . . . . . . . 6286 1 292 . 1 1 43 43 ALA HB2 H 1 1.626 0.02 . 1 . . . . . . . . 6286 1 293 . 1 1 43 43 ALA HB3 H 1 1.626 0.02 . 1 . . . . . . . . 6286 1 294 . 1 1 44 44 SER N N 15 115.01 0.1 . 1 . . . . . . . . 6286 1 295 . 1 1 44 44 SER H H 1 7.6 0.02 . 1 . . . . . . . . 6286 1 296 . 1 1 44 44 SER HA H 1 4.192 0.02 . 1 . . . . . . . . 6286 1 297 . 1 1 44 44 SER HB2 H 1 3.895 0.02 . 2 . . . . . . . . 6286 1 298 . 1 1 44 44 SER HB3 H 1 3.774 0.02 . 2 . . . . . . . . 6286 1 299 . 1 1 45 45 PHE N N 15 119.61 0.1 . 1 . . . . . . . . 6286 1 300 . 1 1 45 45 PHE H H 1 7.663 0.02 . 1 . . . . . . . . 6286 1 301 . 1 1 45 45 PHE HA H 1 4.589 0.02 . 1 . . . . . . . . 6286 1 302 . 1 1 45 45 PHE HB2 H 1 3.464 0.02 . 2 . . . . . . . . 6286 1 303 . 1 1 45 45 PHE HB3 H 1 2.877 0.02 . 2 . . . . . . . . 6286 1 304 . 1 1 45 45 PHE HD2 H 1 7.514 0.02 . 1 . . . . . . . . 6286 1 305 . 1 1 45 45 PHE HE2 H 1 7.211 0.02 . 1 . . . . . . . . 6286 1 306 . 1 1 45 45 PHE HZ H 1 7.31 0.02 . 1 . . . . . . . . 6286 1 307 . 1 1 46 46 LEU N N 15 123.11 0.1 . 1 . . . . . . . . 6286 1 308 . 1 1 46 46 LEU H H 1 7.588 0.02 . 1 . . . . . . . . 6286 1 309 . 1 1 46 46 LEU HA H 1 4.745 0.02 . 1 . . . . . . . . 6286 1 310 . 1 1 46 46 LEU HB2 H 1 1.935 0.02 . 2 . . . . . . . . 6286 1 311 . 1 1 46 46 LEU HG H 1 1.69 0.02 . 1 . . . . . . . . 6286 1 312 . 1 1 46 46 LEU HD11 H 1 1.256 0.02 . 2 . . . . . . . . 6286 1 313 . 1 1 46 46 LEU HD12 H 1 1.256 0.02 . 2 . . . . . . . . 6286 1 314 . 1 1 46 46 LEU HD13 H 1 1.256 0.02 . 2 . . . . . . . . 6286 1 315 . 1 1 46 46 LEU HD21 H 1 1.1839 0.02 . 2 . . . . . . . . 6286 1 316 . 1 1 46 46 LEU HD22 H 1 1.1839 0.02 . 2 . . . . . . . . 6286 1 317 . 1 1 46 46 LEU HD23 H 1 1.1839 0.02 . 2 . . . . . . . . 6286 1 318 . 1 1 47 47 GLU N N 15 123.91 0.1 . 1 . . . . . . . . 6286 1 319 . 1 1 47 47 GLU H H 1 8.77 0.02 . 1 . . . . . . . . 6286 1 320 . 1 1 47 47 GLU HA H 1 4.096 0.02 . 1 . . . . . . . . 6286 1 321 . 1 1 47 47 GLU HB2 H 1 2.087 0.02 . 2 . . . . . . . . 6286 1 322 . 1 1 47 47 GLU HB3 H 1 2.02 0.02 . 2 . . . . . . . . 6286 1 323 . 1 1 47 47 GLU HG2 H 1 2.332 0.02 . 2 . . . . . . . . 6286 1 324 . 1 1 47 47 GLU HG3 H 1 2.275 0.02 . 2 . . . . . . . . 6286 1 325 . 1 1 48 48 ARG N N 15 117.01 0.1 . 1 . . . . . . . . 6286 1 326 . 1 1 48 48 ARG H H 1 9.607 0.02 . 1 . . . . . . . . 6286 1 327 . 1 1 48 48 ARG HA H 1 4.52 0.02 . 1 . . . . . . . . 6286 1 328 . 1 1 48 48 ARG HB2 H 1 1.688 0.02 . 2 . . . . . . . . 6286 1 329 . 1 1 48 48 ARG HG2 H 1 1.599 0.02 . 2 . . . . . . . . 6286 1 330 . 1 1 48 48 ARG HG3 H 1 1.516 0.02 . 2 . . . . . . . . 6286 1 331 . 1 1 49 49 LYS N N 15 117.21 0.1 . 1 . . . . . . . . 6286 1 332 . 1 1 49 49 LYS H H 1 7.216 0.02 . 1 . . . . . . . . 6286 1 333 . 1 1 49 49 LYS HA H 1 5.084 0.02 . 1 . . . . . . . . 6286 1 334 . 1 1 49 49 LYS HB2 H 1 1.718 0.02 . 2 . . . . . . . . 6286 1 335 . 1 1 49 49 LYS HG2 H 1 1.42 0.02 . 2 . . . . . . . . 6286 1 336 . 1 1 49 49 LYS HE2 H 1 0.6935 0.02 . 4 . . . . . . . . 6286 1 337 . 1 1 49 49 LYS HE3 H 1 0.5667 0.02 . 4 . . . . . . . . 6286 1 338 . 1 1 49 49 LYS HD2 H 1 -0.107 0.02 . 4 . . . . . . . . 6286 1 339 . 1 1 50 50 THR N N 15 112.31 0.1 . 1 . . . . . . . . 6286 1 340 . 1 1 50 50 THR H H 1 9.043 0.02 . 1 . . . . . . . . 6286 1 341 . 1 1 50 50 THR HA H 1 4.649 0.02 . 1 . . . . . . . . 6286 1 342 . 1 1 50 50 THR HB H 1 4.803 0.02 . 1 . . . . . . . . 6286 1 343 . 1 1 50 50 THR HG21 H 1 1.359 0.02 . 1 . . . . . . . . 6286 1 344 . 1 1 50 50 THR HG22 H 1 1.359 0.02 . 1 . . . . . . . . 6286 1 345 . 1 1 50 50 THR HG23 H 1 1.359 0.02 . 1 . . . . . . . . 6286 1 346 . 1 1 51 51 VAL N N 15 121.11 0.1 . 1 . . . . . . . . 6286 1 347 . 1 1 51 51 VAL H H 1 8.832 0.02 . 1 . . . . . . . . 6286 1 348 . 1 1 51 51 VAL HA H 1 3.612 0.02 . 1 . . . . . . . . 6286 1 349 . 1 1 51 51 VAL HB H 1 2.131 0.02 . 1 . . . . . . . . 6286 1 350 . 1 1 51 51 VAL HG11 H 1 1.1618 0.02 . 2 . . . . . . . . 6286 1 351 . 1 1 51 51 VAL HG12 H 1 1.1618 0.02 . 2 . . . . . . . . 6286 1 352 . 1 1 51 51 VAL HG13 H 1 1.1618 0.02 . 2 . . . . . . . . 6286 1 353 . 1 1 51 51 VAL HG21 H 1 0.9779 0.02 . 2 . . . . . . . . 6286 1 354 . 1 1 51 51 VAL HG22 H 1 0.9779 0.02 . 2 . . . . . . . . 6286 1 355 . 1 1 51 51 VAL HG23 H 1 0.9779 0.02 . 2 . . . . . . . . 6286 1 356 . 1 1 52 52 ALA N N 15 120.71 0.1 . 1 . . . . . . . . 6286 1 357 . 1 1 52 52 ALA H H 1 8.475 0.02 . 1 . . . . . . . . 6286 1 358 . 1 1 52 52 ALA HA H 1 4.021 0.02 . 1 . . . . . . . . 6286 1 359 . 1 1 52 52 ALA HB1 H 1 1.458 0.02 . 1 . . . . . . . . 6286 1 360 . 1 1 52 52 ALA HB2 H 1 1.458 0.02 . 1 . . . . . . . . 6286 1 361 . 1 1 52 52 ALA HB3 H 1 1.458 0.02 . 1 . . . . . . . . 6286 1 362 . 1 1 53 53 GLU N N 15 116.91 0.1 . 1 . . . . . . . . 6286 1 363 . 1 1 53 53 GLU H H 1 7.913 0.02 . 1 . . . . . . . . 6286 1 364 . 1 1 53 53 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 6286 1 365 . 1 1 53 53 GLU HB2 H 1 2.383 0.02 . 2 . . . . . . . . 6286 1 366 . 1 1 53 53 GLU HB3 H 1 2.243 0.02 . 2 . . . . . . . . 6286 1 367 . 1 1 53 53 GLU HG2 H 1 2.546 0.02 . 2 . . . . . . . . 6286 1 368 . 1 1 54 54 CYS N N 15 120.21 0.1 . 1 . . . . . . . . 6286 1 369 . 1 1 54 54 CYS H H 1 8.434 0.02 . 1 . . . . . . . . 6286 1 370 . 1 1 54 54 CYS HA H 1 4.655 0.02 . 1 . . . . . . . . 6286 1 371 . 1 1 54 54 CYS HB2 H 1 3.175 0.02 . 2 . . . . . . . . 6286 1 372 . 1 1 54 54 CYS HB3 H 1 3.081 0.02 . 2 . . . . . . . . 6286 1 373 . 1 1 55 55 VAL N N 15 121.01 0.1 . 1 . . . . . . . . 6286 1 374 . 1 1 55 55 VAL H H 1 8.268 0.02 . 1 . . . . . . . . 6286 1 375 . 1 1 55 55 VAL HA H 1 2.748 0.02 . 1 . . . . . . . . 6286 1 376 . 1 1 55 55 VAL HB H 1 1.963 0.02 . 1 . . . . . . . . 6286 1 377 . 1 1 55 55 VAL HG11 H 1 0.761 0.02 . 2 . . . . . . . . 6286 1 378 . 1 1 55 55 VAL HG12 H 1 0.761 0.02 . 2 . . . . . . . . 6286 1 379 . 1 1 55 55 VAL HG13 H 1 0.761 0.02 . 2 . . . . . . . . 6286 1 380 . 1 1 55 55 VAL HG21 H 1 0.434 0.02 . 2 . . . . . . . . 6286 1 381 . 1 1 55 55 VAL HG22 H 1 0.434 0.02 . 2 . . . . . . . . 6286 1 382 . 1 1 55 55 VAL HG23 H 1 0.434 0.02 . 2 . . . . . . . . 6286 1 383 . 1 1 56 56 LEU N N 15 118.61 0.1 . 1 . . . . . . . . 6286 1 384 . 1 1 56 56 LEU H H 1 7.91 0.02 . 1 . . . . . . . . 6286 1 385 . 1 1 56 56 LEU HA H 1 4.1 0.02 . 1 . . . . . . . . 6286 1 386 . 1 1 56 56 LEU HB2 H 1 1.765 0.02 . 2 . . . . . . . . 6286 1 387 . 1 1 57 57 TYR N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1 388 . 1 1 57 57 TYR H H 1 8.068 0.02 . 1 . . . . . . . . 6286 1 389 . 1 1 57 57 TYR HA H 1 3.585 0.02 . 1 . . . . . . . . 6286 1 390 . 1 1 57 57 TYR HB2 H 1 2.599 0.02 . 2 . . . . . . . . 6286 1 391 . 1 1 57 57 TYR HB3 H 1 2.293 0.02 . 2 . . . . . . . . 6286 1 392 . 1 1 57 57 TYR HD2 H 1 5.81 0.02 . 1 . . . . . . . . 6286 1 393 . 1 1 57 57 TYR HE2 H 1 5.03 0.02 . 1 . . . . . . . . 6286 1 394 . 1 1 58 58 TYR N N 15 120.41 0.1 . 1 . . . . . . . . 6286 1 395 . 1 1 58 58 TYR H H 1 8.057 0.02 . 1 . . . . . . . . 6286 1 396 . 1 1 58 58 TYR HA H 1 3.696 0.02 . 1 . . . . . . . . 6286 1 397 . 1 1 58 58 TYR HB2 H 1 3.343 0.02 . 2 . . . . . . . . 6286 1 398 . 1 1 58 58 TYR HB3 H 1 3.264 0.02 . 2 . . . . . . . . 6286 1 399 . 1 1 58 58 TYR HD2 H 1 6.54 0.02 . 1 . . . . . . . . 6286 1 400 . 1 1 58 58 TYR HE2 H 1 6.62 0.02 . 1 . . . . . . . . 6286 1 401 . 1 1 59 59 TYR N N 15 117.31 0.1 . 1 . . . . . . . . 6286 1 402 . 1 1 59 59 TYR H H 1 8.087 0.02 . 1 . . . . . . . . 6286 1 403 . 1 1 59 59 TYR HA H 1 3.751 0.02 . 1 . . . . . . . . 6286 1 404 . 1 1 59 59 TYR HB2 H 1 3.05 0.02 . 2 . . . . . . . . 6286 1 405 . 1 1 59 59 TYR HB3 H 1 2.92 0.02 . 2 . . . . . . . . 6286 1 406 . 1 1 59 59 TYR HD2 H 1 7.22 0.02 . 1 . . . . . . . . 6286 1 407 . 1 1 59 59 TYR HE2 H 1 6.97 0.02 . 1 . . . . . . . . 6286 1 408 . 1 1 60 60 LEU N N 15 118.31 0.1 . 1 . . . . . . . . 6286 1 409 . 1 1 60 60 LEU H H 1 8.272 0.02 . 1 . . . . . . . . 6286 1 410 . 1 1 60 60 LEU HA H 1 4.072 0.02 . 1 . . . . . . . . 6286 1 411 . 1 1 60 60 LEU HB2 H 1 1.641 0.02 . 2 . . . . . . . . 6286 1 412 . 1 1 60 60 LEU HB3 H 1 1.404 0.02 . 2 . . . . . . . . 6286 1 413 . 1 1 60 60 LEU HG H 1 1.753 0.02 . 1 . . . . . . . . 6286 1 414 . 1 1 60 60 LEU HD11 H 1 0.967 0.02 . 2 . . . . . . . . 6286 1 415 . 1 1 60 60 LEU HD12 H 1 0.967 0.02 . 2 . . . . . . . . 6286 1 416 . 1 1 60 60 LEU HD13 H 1 0.967 0.02 . 2 . . . . . . . . 6286 1 417 . 1 1 60 60 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 6286 1 418 . 1 1 60 60 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 6286 1 419 . 1 1 60 60 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 6286 1 420 . 1 1 61 61 THR N N 15 107.61 0.1 . 1 . . . . . . . . 6286 1 421 . 1 1 61 61 THR H H 1 7.363 0.02 . 1 . . . . . . . . 6286 1 422 . 1 1 61 61 THR HA H 1 4.113 0.02 . 1 . . . . . . . . 6286 1 423 . 1 1 61 61 THR HB H 1 3.9 0.02 . 1 . . . . . . . . 6286 1 424 . 1 1 61 61 THR HG21 H 1 0.46 0.02 . 1 . . . . . . . . 6286 1 425 . 1 1 61 61 THR HG22 H 1 0.46 0.02 . 1 . . . . . . . . 6286 1 426 . 1 1 61 61 THR HG23 H 1 0.46 0.02 . 1 . . . . . . . . 6286 1 427 . 1 1 62 62 LYS N N 15 122.31 0.1 . 1 . . . . . . . . 6286 1 428 . 1 1 62 62 LYS H H 1 7.535 0.02 . 1 . . . . . . . . 6286 1 429 . 1 1 62 62 LYS HA H 1 3.964 0.02 . 1 . . . . . . . . 6286 1 430 . 1 1 62 62 LYS HB2 H 1 1.539 0.02 . 2 . . . . . . . . 6286 1 431 . 1 1 62 62 LYS HB3 H 1 1.418 0.02 . 2 . . . . . . . . 6286 1 432 . 1 1 62 62 LYS HG2 H 1 1.1057 0.02 . 2 . . . . . . . . 6286 1 433 . 1 1 62 62 LYS HD2 H 1 1.192 0.02 . 2 . . . . . . . . 6286 1 434 . 1 1 62 62 LYS HE2 H 1 2.91 0.02 . 2 . . . . . . . . 6286 1 435 . 1 1 62 62 LYS HE3 H 1 2.87 0.02 . 2 . . . . . . . . 6286 1 436 . 1 1 63 63 LYS N N 15 120.21 0.1 . 1 . . . . . . . . 6286 1 437 . 1 1 63 63 LYS H H 1 8.054 0.02 . 1 . . . . . . . . 6286 1 438 . 1 1 63 63 LYS HA H 1 4.157 0.02 . 1 . . . . . . . . 6286 1 439 . 1 1 63 63 LYS HB2 H 1 1.767 0.02 . 2 . . . . . . . . 6286 1 440 . 1 1 63 63 LYS HB3 H 1 1.706 0.02 . 2 . . . . . . . . 6286 1 441 . 1 1 63 63 LYS HD2 H 1 1.311 0.02 . 2 . . . . . . . . 6286 1 442 . 1 1 64 64 ASN N N 15 117.71 0.1 . 1 . . . . . . . . 6286 1 443 . 1 1 64 64 ASN H H 1 8.077 0.02 . 1 . . . . . . . . 6286 1 444 . 1 1 64 64 ASN HA H 1 4.64 0.02 . 1 . . . . . . . . 6286 1 445 . 1 1 64 64 ASN HB2 H 1 2.805 0.02 . 2 . . . . . . . . 6286 1 446 . 1 1 64 64 ASN HB3 H 1 2.683 0.02 . 2 . . . . . . . . 6286 1 447 . 1 1 64 64 ASN ND2 N 15 112.9 0.1 . 1 . . . . . . . . 6286 1 448 . 1 1 64 64 ASN HD21 H 1 7.632 0.02 . 1 . . . . . . . . 6286 1 449 . 1 1 64 64 ASN HD22 H 1 6.951 0.02 . 1 . . . . . . . . 6286 1 450 . 1 1 65 65 GLU N N 15 119.51 0.1 . 1 . . . . . . . . 6286 1 451 . 1 1 65 65 GLU H H 1 8.129 0.02 . 1 . . . . . . . . 6286 1 452 . 1 1 65 65 GLU HA H 1 4.184 0.02 . 1 . . . . . . . . 6286 1 453 . 1 1 65 65 GLU HB2 H 1 1.788 0.02 . 2 . . . . . . . . 6286 1 454 . 1 1 65 65 GLU HB3 H 1 1.561 0.02 . 2 . . . . . . . . 6286 1 455 . 1 1 65 65 GLU HG2 H 1 2.141 0.02 . 2 . . . . . . . . 6286 1 456 . 1 1 66 66 ASN N N 15 117.81 0.1 . 1 . . . . . . . . 6286 1 457 . 1 1 66 66 ASN H H 1 8.253 0.02 . 1 . . . . . . . . 6286 1 458 . 1 1 66 66 ASN HA H 1 4.628 0.02 . 1 . . . . . . . . 6286 1 459 . 1 1 66 66 ASN HB2 H 1 2.78 0.02 . 2 . . . . . . . . 6286 1 460 . 1 1 66 66 ASN HB3 H 1 2.646 0.02 . 2 . . . . . . . . 6286 1 461 . 1 1 66 66 ASN ND2 N 15 112.9 0.1 . 1 . . . . . . . . 6286 1 462 . 1 1 66 66 ASN HD21 H 1 7.56 0.02 . 1 . . . . . . . . 6286 1 463 . 1 1 66 66 ASN HD22 H 1 6.915 0.02 . 1 . . . . . . . . 6286 1 464 . 1 1 67 67 TYR N N 15 120.11 0.1 . 1 . . . . . . . . 6286 1 465 . 1 1 67 67 TYR H H 1 8.022 0.02 . 1 . . . . . . . . 6286 1 466 . 1 1 67 67 TYR HA H 1 4.609 0.02 . 1 . . . . . . . . 6286 1 467 . 1 1 67 67 TYR HB2 H 1 3.166 0.02 . 2 . . . . . . . . 6286 1 468 . 1 1 67 67 TYR HB3 H 1 2.86 0.02 . 2 . . . . . . . . 6286 1 469 . 1 1 67 67 TYR HD2 H 1 7.022 0.02 . 1 . . . . . . . . 6286 1 470 . 1 1 67 67 TYR HE2 H 1 6.726 0.02 . 1 . . . . . . . . 6286 1 471 . 1 1 68 68 LYS N N 15 126.71 0.1 . 1 . . . . . . . . 6286 1 472 . 1 1 68 68 LYS H H 1 7.82 0.02 . 1 . . . . . . . . 6286 1 473 . 1 1 68 68 LYS HA H 1 4.189 0.02 . 1 . . . . . . . . 6286 1 474 . 1 1 68 68 LYS HB2 H 1 1.865 0.02 . 2 . . . . . . . . 6286 1 475 . 1 1 68 68 LYS HB3 H 1 1.744 0.02 . 2 . . . . . . . . 6286 1 476 . 1 1 68 68 LYS HG2 H 1 1.403 0.02 . 2 . . . . . . . . 6286 1 stop_ save_