data_27196 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27196 _Entry.Title ; Solution-NMR assignment of the Ig-like domain of bacteriophage T5 tail tube protein pb6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-02 _Entry.Accession_date 2017-08-02 _Entry.Last_release_date 2017-08-02 _Entry.Original_release_date 2017-08-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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.ORCID _Entry_author.Entry_ID 1 Schanda Paul . . . . 27196 2 Vilius Kurauskas . . . . 27196 3 Cecile Breyton . . . . 27196 4 Charles-Adrien Arnaud . . . . 27196 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27196 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut de Biologie Structurale' . 27196 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27196 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 27196 '15N chemical shifts' 95 27196 '1H chemical shifts' 95 27196 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 2 . . 2017-11-02 2017-01-01 update BMRB 'update entry citation' 27196 1 . . 2017-08-04 2017-01-01 original author 'original release' 27196 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27196 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/cphc.201700572 _Citation.PubMed_ID 28792111 _Citation.Full_citation . _Citation.Title ; Solid-State NMR H-N-(C)-H and H-N-C-C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemphyschem _Citation.Journal_name_full 'Chemphyschem : a European journal of chemical physics and physical chemistry' _Citation.Journal_volume 18 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1439-7641 _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 2697 _Citation.Page_last 2703 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hugo Fraga H. . . . 27196 1 2 Charles-Adrien Arnaud C. A. . . 27196 1 3 Diego Gauto D. F. . . 27196 1 4 Maxime Audin M. . . . 27196 1 5 Vilius Kurauskas V. . . . 27196 1 6 Pavel Macek P. . . . 27196 1 7 Carsten Krichel C. . . . 27196 1 8 Jia-Ying Guan J. Y. . . 27196 1 9 Jerome Boisbouvier J. . . . 27196 1 10 Remco Sprangers R. . . . 27196 1 11 Cecile Breyton C. . . . 27196 1 12 Paul Schanda P. . . . 27196 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27196 _Assembly.ID 1 _Assembly.Name Igdomain _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _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 10543.7874 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 Igdomain 1 $Igdomain A . yes native no no . . . 27196 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Igdomain _Entity.Sf_category entity _Entity.Sf_framecode Igdomain _Entity.Entry_ID 27196 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Igdomain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AVTAITVKSAGNVTTLNRSA TLQMSVEVTPSSARNKEVTW AITAGDAATINATGLLRADA SKTGAVTVEATAKDGSGVKG TKVITVTAGGENLYFQGHHH HHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 10543.7874 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 375 ALA . 27196 1 2 376 VAL . 27196 1 3 377 THR . 27196 1 4 378 ALA . 27196 1 5 379 ILE . 27196 1 6 380 THR . 27196 1 7 381 VAL . 27196 1 8 382 LYS . 27196 1 9 383 SER . 27196 1 10 384 ALA . 27196 1 11 385 GLY . 27196 1 12 386 ASN . 27196 1 13 387 VAL . 27196 1 14 388 THR . 27196 1 15 389 THR . 27196 1 16 390 LEU . 27196 1 17 391 ASN . 27196 1 18 392 ARG . 27196 1 19 393 SER . 27196 1 20 394 ALA . 27196 1 21 395 THR . 27196 1 22 396 LEU . 27196 1 23 397 GLN . 27196 1 24 398 MET . 27196 1 25 399 SER . 27196 1 26 400 VAL . 27196 1 27 401 GLU . 27196 1 28 402 VAL . 27196 1 29 403 THR . 27196 1 30 404 PRO . 27196 1 31 405 SER . 27196 1 32 406 SER . 27196 1 33 407 ALA . 27196 1 34 408 ARG . 27196 1 35 409 ASN . 27196 1 36 410 LYS . 27196 1 37 411 GLU . 27196 1 38 412 VAL . 27196 1 39 413 THR . 27196 1 40 414 TRP . 27196 1 41 415 ALA . 27196 1 42 416 ILE . 27196 1 43 417 THR . 27196 1 44 418 ALA . 27196 1 45 419 GLY . 27196 1 46 420 ASP . 27196 1 47 421 ALA . 27196 1 48 422 ALA . 27196 1 49 423 THR . 27196 1 50 424 ILE . 27196 1 51 425 ASN . 27196 1 52 426 ALA . 27196 1 53 427 THR . 27196 1 54 428 GLY . 27196 1 55 429 LEU . 27196 1 56 430 LEU . 27196 1 57 431 ARG . 27196 1 58 432 ALA . 27196 1 59 433 ASP . 27196 1 60 434 ALA . 27196 1 61 435 SER . 27196 1 62 436 LYS . 27196 1 63 437 THR . 27196 1 64 438 GLY . 27196 1 65 439 ALA . 27196 1 66 440 VAL . 27196 1 67 441 THR . 27196 1 68 442 VAL . 27196 1 69 443 GLU . 27196 1 70 444 ALA . 27196 1 71 445 THR . 27196 1 72 446 ALA . 27196 1 73 447 LYS . 27196 1 74 448 ASP . 27196 1 75 449 GLY . 27196 1 76 450 SER . 27196 1 77 451 GLY . 27196 1 78 452 VAL . 27196 1 79 453 LYS . 27196 1 80 454 GLY . 27196 1 81 455 THR . 27196 1 82 456 LYS . 27196 1 83 457 VAL . 27196 1 84 458 ILE . 27196 1 85 459 THR . 27196 1 86 460 VAL . 27196 1 87 461 THR . 27196 1 88 462 ALA . 27196 1 89 463 GLY . 27196 1 90 464 GLY . 27196 1 91 465 GLU . 27196 1 92 466 ASN . 27196 1 93 467 LEU . 27196 1 94 468 TYR . 27196 1 95 469 PHE . 27196 1 96 470 GLN . 27196 1 97 471 GLY . 27196 1 98 472 HIS . 27196 1 99 473 HIS . 27196 1 100 474 HIS . 27196 1 101 475 HIS . 27196 1 102 476 HIS . 27196 1 103 477 HIS . 27196 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 . ALA 1 1 27196 1 . VAL 2 2 27196 1 . THR 3 3 27196 1 . ALA 4 4 27196 1 . ILE 5 5 27196 1 . THR 6 6 27196 1 . VAL 7 7 27196 1 . LYS 8 8 27196 1 . SER 9 9 27196 1 . ALA 10 10 27196 1 . GLY 11 11 27196 1 . ASN 12 12 27196 1 . VAL 13 13 27196 1 . THR 14 14 27196 1 . THR 15 15 27196 1 . LEU 16 16 27196 1 . ASN 17 17 27196 1 . ARG 18 18 27196 1 . SER 19 19 27196 1 . ALA 20 20 27196 1 . THR 21 21 27196 1 . LEU 22 22 27196 1 . GLN 23 23 27196 1 . MET 24 24 27196 1 . SER 25 25 27196 1 . VAL 26 26 27196 1 . GLU 27 27 27196 1 . VAL 28 28 27196 1 . THR 29 29 27196 1 . PRO 30 30 27196 1 . SER 31 31 27196 1 . SER 32 32 27196 1 . ALA 33 33 27196 1 . ARG 34 34 27196 1 . ASN 35 35 27196 1 . LYS 36 36 27196 1 . GLU 37 37 27196 1 . VAL 38 38 27196 1 . THR 39 39 27196 1 . TRP 40 40 27196 1 . ALA 41 41 27196 1 . ILE 42 42 27196 1 . THR 43 43 27196 1 . ALA 44 44 27196 1 . GLY 45 45 27196 1 . ASP 46 46 27196 1 . ALA 47 47 27196 1 . ALA 48 48 27196 1 . THR 49 49 27196 1 . ILE 50 50 27196 1 . ASN 51 51 27196 1 . ALA 52 52 27196 1 . THR 53 53 27196 1 . GLY 54 54 27196 1 . LEU 55 55 27196 1 . LEU 56 56 27196 1 . ARG 57 57 27196 1 . ALA 58 58 27196 1 . ASP 59 59 27196 1 . ALA 60 60 27196 1 . SER 61 61 27196 1 . LYS 62 62 27196 1 . THR 63 63 27196 1 . GLY 64 64 27196 1 . ALA 65 65 27196 1 . VAL 66 66 27196 1 . THR 67 67 27196 1 . VAL 68 68 27196 1 . GLU 69 69 27196 1 . ALA 70 70 27196 1 . THR 71 71 27196 1 . ALA 72 72 27196 1 . LYS 73 73 27196 1 . ASP 74 74 27196 1 . GLY 75 75 27196 1 . SER 76 76 27196 1 . GLY 77 77 27196 1 . VAL 78 78 27196 1 . LYS 79 79 27196 1 . GLY 80 80 27196 1 . THR 81 81 27196 1 . LYS 82 82 27196 1 . VAL 83 83 27196 1 . ILE 84 84 27196 1 . THR 85 85 27196 1 . VAL 86 86 27196 1 . THR 87 87 27196 1 . ALA 88 88 27196 1 . GLY 89 89 27196 1 . GLY 90 90 27196 1 . GLU 91 91 27196 1 . ASN 92 92 27196 1 . LEU 93 93 27196 1 . TYR 94 94 27196 1 . PHE 95 95 27196 1 . GLN 96 96 27196 1 . GLY 97 97 27196 1 . HIS 98 98 27196 1 . HIS 99 99 27196 1 . HIS 100 100 27196 1 . HIS 101 101 27196 1 . HIS 102 102 27196 1 . HIS 103 103 27196 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 27196 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Igdomain . 10726 organism . 'Bacteriophage T5' 'Bacteriophage T5' . . Viruses . Bacteriophage T5 . . . . . . . . . . . . . 27196 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 27196 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Igdomain . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21 . . . . . pET28 . . . 27196 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Igdomain_13C15N _Sample.Sf_category sample _Sample.Sf_framecode Igdomain_13C15N _Sample.Entry_ID 27196 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 Igdomain '[U-100% 13C; U-100% 15N]' . . 1 $Igdomain . . 10.9 . . kg/m3 0.5000 . . . 27196 1 2 'MES buffer' 'natural abundance' . . . . . . 10.0 . . mM 0.0010 . . . 27196 1 3 MgCl2 'natural abundance' . . . . . . 2.0 . . mM 0.0001 . . . 27196 1 4 NaCl 'natural abundance' . . . . . . 100.0 . . mM 0.0050 . . . 27196 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample1 _Sample_condition_list.Entry_ID 27196 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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' 0.110 . M 27196 1 pH 6.500 . pH 27196 1 pressure 1.000 . atm 27196 1 temperature 301.000 . K 27196 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27196 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.3 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 27196 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27196 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_700_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700_MHz _NMR_spectrometer.Entry_ID 27196 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27196 _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 1 700_MHz Bruker Avance . 700 . . . 27196 1 stop_ save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID 27196 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details HCND _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model na _NMR_spectrometer_probe.Serial_number . _NMR_spectrometer_probe.Diameter 5.0 _NMR_spectrometer_probe.Rotor_length . _NMR_spectrometer_probe.Rotor_composition . _NMR_spectrometer_probe.Internal_volume . _NMR_spectrometer_probe.Spacer_present . loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID liquid 27196 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 27196 _Experiment_list.ID 1 _Experiment_list.Details . 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 '3D HNCO' no . . . . . . . . . . 1 $Igdomain_13C15N isotropic . . 1 $sample1 . . . 1 $700_MHz 1 $TCI_cryoprobe . . . . . . . . . . . . . . 27196 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $Igdomain_13C15N isotropic . . 1 $sample1 . . . 1 $700_MHz 1 $TCI_cryoprobe . . . . . . . . . . . . . . 27196 1 3 'Bruker_7_HNCOCACB (H[N[co[ca[CB]]]])' no . . . . . . . . . . 1 $Igdomain_13C15N isotropic . . 1 $sample1 . . . 1 $700_MHz 1 $TCI_cryoprobe . . . . . . . . . . . . . . 27196 1 4 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . 1 $Igdomain_13C15N isotropic . . 1 $sample1 . . . 1 $700_MHz 1 $TCI_cryoprobe . . . . . . . . . . . . . . 27196 1 5 '3D HNCA' no . . . . . . . . . . 1 $Igdomain_13C15N isotropic . . 1 $sample1 . . . 1 $700_MHz 1 $TCI_cryoprobe . . . . . . . . . . . . . . 27196 1 6 '3D HNCACB' no . . . . . . . . . . 1 $Igdomain_13C15N isotropic . . 1 $sample1 . . . 1 $700_MHz 1 $TCI_cryoprobe . . . . . . . . . . . . . . 27196 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27196 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27196 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_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 27196 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'line width' _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 '3D HNCO' 1 $Igdomain_13C15N isotropic 27196 1 2 '3D HN(CO)CA' 1 $Igdomain_13C15N isotropic 27196 1 3 'Bruker_7_HNCOCACB (H[N[co[ca[CB]]]])' 1 $Igdomain_13C15N isotropic 27196 1 4 '2D 1H-15N HSQC/HMQC' 1 $Igdomain_13C15N isotropic 27196 1 5 '3D HNCA' 1 $Igdomain_13C15N isotropic 27196 1 6 '3D HNCACB' 1 $Igdomain_13C15N isotropic 27196 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 27196 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.Ambiguity_set_ID _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 ALA C C 13 173.691 0.100 . 1 . . 398 . . 375 ALA C . 27196 1 2 . 1 1 1 1 ALA CA C 13 51.396 0.100 . 1 . . 400 . . 375 ALA CA . 27196 1 3 . 1 1 1 1 ALA CB C 13 19.275 0.100 . 1 . . 399 . . 375 ALA CB . 27196 1 4 . 1 1 2 2 VAL H H 1 9.063 0.001 . 1 . . 195 . . 376 VAL H . 27196 1 5 . 1 1 2 2 VAL C C 13 175.365 0.100 . 1 . . 401 . . 376 VAL C . 27196 1 6 . 1 1 2 2 VAL CA C 13 64.013 0.038 . 1 . . 383 . . 376 VAL CA . 27196 1 7 . 1 1 2 2 VAL CB C 13 31.81 0.011 . 1 . . 382 . . 376 VAL CB . 27196 1 8 . 1 1 2 2 VAL N N 15 121.163 0.037 . 1 . . 196 . . 376 VAL N . 27196 1 9 . 1 1 3 3 THR H H 1 9.437 0.001 . 1 . . 3 . . 377 THR H . 27196 1 10 . 1 1 3 3 THR C C 13 175.103 0.100 . 1 . . 402 . . 377 THR C . 27196 1 11 . 1 1 3 3 THR CA C 13 61.882 0.039 . 1 . . 222 . . 377 THR CA . 27196 1 12 . 1 1 3 3 THR CB C 13 69.68 0.011 . 1 . . 221 . . 377 THR CB . 27196 1 13 . 1 1 3 3 THR N N 15 114.148 0.04 . 1 . . 4 . . 377 THR N . 27196 1 14 . 1 1 4 4 ALA H H 1 8.03 0.001 . 1 . . 33 . . 378 ALA H . 27196 1 15 . 1 1 4 4 ALA C C 13 174.262 0.100 . 1 . . 403 . . 378 ALA C . 27196 1 16 . 1 1 4 4 ALA CA C 13 52.7 0.04 . 1 . . 224 . . 378 ALA CA . 27196 1 17 . 1 1 4 4 ALA CB C 13 20.863 0.005 . 1 . . 223 . . 378 ALA CB . 27196 1 18 . 1 1 4 4 ALA N N 15 123.866 0.042 . 1 . . 34 . . 378 ALA N . 27196 1 19 . 1 1 5 5 ILE H H 1 8.495 0.001 . 1 . . 129 . . 379 ILE H . 27196 1 20 . 1 1 5 5 ILE C C 13 174.43 0.100 . 1 . . 404 . . 379 ILE C . 27196 1 21 . 1 1 5 5 ILE CA C 13 60.401 0.034 . 1 . . 225 . . 379 ILE CA . 27196 1 22 . 1 1 5 5 ILE CB C 13 42.25 0.01 . 1 . . 226 . . 379 ILE CB . 27196 1 23 . 1 1 5 5 ILE N N 15 119.526 0.041 . 1 . . 130 . . 379 ILE N . 27196 1 24 . 1 1 6 6 THR H H 1 8.576 0.001 . 1 . . 21 . . 380 THR H . 27196 1 25 . 1 1 6 6 THR C C 13 173.712 0.100 . 1 . . 405 . . 380 THR C . 27196 1 26 . 1 1 6 6 THR CA C 13 60.994 0.037 . 1 . . 227 . . 380 THR CA . 27196 1 27 . 1 1 6 6 THR CB C 13 70.09 0.007 . 1 . . 228 . . 380 THR CB . 27196 1 28 . 1 1 6 6 THR N N 15 122.905 0.043 . 1 . . 22 . . 380 THR N . 27196 1 29 . 1 1 7 7 VAL H H 1 9.167 0.001 . 1 . . 217 . . 381 VAL H . 27196 1 30 . 1 1 7 7 VAL C C 13 173.935 0.100 . 1 . . 406 . . 381 VAL C . 27196 1 31 . 1 1 7 7 VAL CA C 13 62.398 0.038 . 1 . . 229 . . 381 VAL CA . 27196 1 32 . 1 1 7 7 VAL CB C 13 31.682 0.007 . 1 . . 230 . . 381 VAL CB . 27196 1 33 . 1 1 7 7 VAL N N 15 128.116 0.041 . 1 . . 218 . . 381 VAL N . 27196 1 34 . 1 1 8 8 LYS H H 1 9.304 0.001 . 1 . . 181 . . 382 LYS H . 27196 1 35 . 1 1 8 8 LYS C C 13 174.622 0.100 . 1 . . 407 . . 382 LYS C . 27196 1 36 . 1 1 8 8 LYS CA C 13 53.639 0.037 . 1 . . 232 . . 382 LYS CA . 27196 1 37 . 1 1 8 8 LYS CB C 13 34.439 0.006 . 1 . . 231 . . 382 LYS CB . 27196 1 38 . 1 1 8 8 LYS N N 15 126.664 0.038 . 1 . . 182 . . 382 LYS N . 27196 1 39 . 1 1 9 9 SER H H 1 8.747 0.002 . 1 . . 153 . . 383 SER H . 27196 1 40 . 1 1 9 9 SER C C 13 175.656 0.100 . 1 . . 408 . . 383 SER C . 27196 1 41 . 1 1 9 9 SER CA C 13 54.359 0.056 . 1 . . 233 . . 383 SER CA . 27196 1 42 . 1 1 9 9 SER CB C 13 66.766 0.015 . 1 . . 234 . . 383 SER CB . 27196 1 43 . 1 1 9 9 SER N N 15 112.541 0.043 . 1 . . 154 . . 383 SER N . 27196 1 44 . 1 1 10 10 ALA H H 1 7.422 0.001 . 1 . . 77 . . 384 ALA H . 27196 1 45 . 1 1 10 10 ALA C C 13 179.539 0.100 . 1 . . 409 . . 384 ALA C . 27196 1 46 . 1 1 10 10 ALA CA C 13 53.763 0.039 . 1 . . 235 . . 384 ALA CA . 27196 1 47 . 1 1 10 10 ALA CB C 13 17.593 0.016 . 1 . . 236 . . 384 ALA CB . 27196 1 48 . 1 1 10 10 ALA N N 15 126.379 0.039 . 1 . . 78 . . 384 ALA N . 27196 1 49 . 1 1 11 11 GLY H H 1 9.025 0.001 . 1 . . 19 . . 385 GLY H . 27196 1 50 . 1 1 11 11 GLY C C 13 173.984 0.100 . 1 . . 410 . . 385 GLY C . 27196 1 51 . 1 1 11 11 GLY CA C 13 45.936 0.037 . 1 . . 237 . . 385 GLY CA . 27196 1 52 . 1 1 11 11 GLY N N 15 113.438 0.041 . 1 . . 20 . . 385 GLY N . 27196 1 53 . 1 1 12 12 ASN H H 1 8.613 0.001 . 1 . . 85 . . 386 ASN H . 27196 1 54 . 1 1 12 12 ASN C C 13 175.306 0.100 . 1 . . 411 . . 386 ASN C . 27196 1 55 . 1 1 12 12 ASN CA C 13 53.764 0.037 . 1 . . 238 . . 386 ASN CA . 27196 1 56 . 1 1 12 12 ASN CB C 13 36.826 0.011 . 1 . . 239 . . 386 ASN CB . 27196 1 57 . 1 1 12 12 ASN N N 15 113.787 0.053 . 1 . . 86 . . 386 ASN N . 27196 1 58 . 1 1 13 13 VAL H H 1 6.86 0.001 . 1 . . 171 . . 387 VAL H . 27196 1 59 . 1 1 13 13 VAL C C 13 177.708 0.100 . 1 . . 412 . . 387 VAL C . 27196 1 60 . 1 1 13 13 VAL CA C 13 62.026 0.033 . 1 . . 240 . . 387 VAL CA . 27196 1 61 . 1 1 13 13 VAL CB C 13 32.349 0.009 . 1 . . 241 . . 387 VAL CB . 27196 1 62 . 1 1 13 13 VAL N N 15 114.134 0.04 . 1 . . 172 . . 387 VAL N . 27196 1 63 . 1 1 14 14 THR H H 1 8.793 0.001 . 1 . . 59 . . 388 THR H . 27196 1 64 . 1 1 14 14 THR C C 13 174.037 0.100 . 1 . . 414 . . 388 THR C . 27196 1 65 . 1 1 14 14 THR CA C 13 61.036 0.054 . 1 . . 242 . . 388 THR CA . 27196 1 66 . 1 1 14 14 THR CB C 13 68.964 0.013 . 1 . . 243 . . 388 THR CB . 27196 1 67 . 1 1 14 14 THR N N 15 109.698 0.044 . 1 . . 60 . . 388 THR N . 27196 1 68 . 1 1 15 15 THR H H 1 7.4 0.001 . 1 . . 117 . . 389 THR H . 27196 1 69 . 1 1 15 15 THR C C 13 172.041 0.100 . 1 . . 415 . . 389 THR C . 27196 1 70 . 1 1 15 15 THR CA C 13 59.007 0.043 . 1 . . 245 . . 389 THR CA . 27196 1 71 . 1 1 15 15 THR CB C 13 71.544 0.007 . 1 . . 244 . . 389 THR CB . 27196 1 72 . 1 1 15 15 THR N N 15 113.871 0.041 . 1 . . 118 . . 389 THR N . 27196 1 73 . 1 1 16 16 LEU H H 1 8.45 0.001 . 1 . . 345 . . 390 LEU H . 27196 1 74 . 1 1 16 16 LEU C C 13 174.033 0.100 . 1 . . 416 . . 390 LEU C . 27196 1 75 . 1 1 16 16 LEU CA C 13 53.567 0.041 . 1 . . 246 . . 390 LEU CA . 27196 1 76 . 1 1 16 16 LEU CB C 13 46.122 0.01 . 1 . . 247 . . 390 LEU CB . 27196 1 77 . 1 1 16 16 LEU N N 15 121.751 0.032 . 1 . . 346 . . 390 LEU N . 27196 1 78 . 1 1 17 17 ASN H H 1 8.401 0.001 . 1 . . 35 . . 391 ASN H . 27196 1 79 . 1 1 17 17 ASN C C 13 174.778 0.100 . 1 . . 417 . . 391 ASN C . 27196 1 80 . 1 1 17 17 ASN CA C 13 52.213 0.039 . 1 . . 249 . . 391 ASN CA . 27196 1 81 . 1 1 17 17 ASN CB C 13 38.95 0.01 . 1 . . 248 . . 391 ASN CB . 27196 1 82 . 1 1 17 17 ASN N N 15 122.126 0.046 . 1 . . 36 . . 391 ASN N . 27196 1 83 . 1 1 18 18 ARG H H 1 7.728 0.001 . 1 . . 165 . . 392 ARG H . 27196 1 84 . 1 1 18 18 ARG C C 13 177.103 0.100 . 1 . . 418 . . 392 ARG C . 27196 1 85 . 1 1 18 18 ARG CA C 13 58.798 0.042 . 1 . . 250 . . 392 ARG CA . 27196 1 86 . 1 1 18 18 ARG CB C 13 30.682 0.009 . 1 . . 251 . . 392 ARG CB . 27196 1 87 . 1 1 18 18 ARG N N 15 116.857 0.042 . 1 . . 166 . . 392 ARG N . 27196 1 88 . 1 1 19 19 SER H H 1 7.002 0.001 . 1 . . 155 . . 393 SER H . 27196 1 89 . 1 1 19 19 SER C C 13 172.124 0.100 . 1 . . 419 . . 393 SER C . 27196 1 90 . 1 1 19 19 SER CA C 13 61.91 0.055 . 1 . . 252 . . 393 SER CA . 27196 1 91 . 1 1 19 19 SER N N 15 112.186 0.044 . 1 . . 156 . . 393 SER N . 27196 1 92 . 1 1 20 20 ALA H H 1 7.832 0.001 . 1 . . 211 . . 394 ALA H . 27196 1 93 . 1 1 20 20 ALA C C 13 175.408 0.100 . 1 . . 420 . . 394 ALA C . 27196 1 94 . 1 1 20 20 ALA CA C 13 51.288 0.04 . 1 . . 254 . . 394 ALA CA . 27196 1 95 . 1 1 20 20 ALA CB C 13 20.171 0.01 . 1 . . 253 . . 394 ALA CB . 27196 1 96 . 1 1 20 20 ALA N N 15 124.432 0.04 . 1 . . 212 . . 394 ALA N . 27196 1 97 . 1 1 21 21 THR H H 1 7.87 0.001 . 1 . . 97 . . 395 THR H . 27196 1 98 . 1 1 21 21 THR C C 13 173.971 0.100 . 1 . . 421 . . 395 THR C . 27196 1 99 . 1 1 21 21 THR CA C 13 58.583 0.037 . 1 . . 256 . . 395 THR CA . 27196 1 100 . 1 1 21 21 THR CB C 13 71.607 0.01 . 1 . . 255 . . 395 THR CB . 27196 1 101 . 1 1 21 21 THR N N 15 105.768 0.049 . 1 . . 98 . . 395 THR N . 27196 1 102 . 1 1 22 22 LEU H H 1 8.897 0.001 . 1 . . 125 . . 396 LEU H . 27196 1 103 . 1 1 22 22 LEU C C 13 174.056 0.100 . 1 . . 422 . . 396 LEU C . 27196 1 104 . 1 1 22 22 LEU CA C 13 53.475 0.039 . 1 . . 258 . . 396 LEU CA . 27196 1 105 . 1 1 22 22 LEU CB C 13 47.422 0.011 . 1 . . 257 . . 396 LEU CB . 27196 1 106 . 1 1 22 22 LEU N N 15 121.303 0.039 . 1 . . 126 . . 396 LEU N . 27196 1 107 . 1 1 23 23 GLN H H 1 8.965 0.003 . 1 . . 259 . . 397 GLN H . 27196 1 108 . 1 1 23 23 GLN C C 13 174.889 0.100 . 1 . . 423 . . 397 GLN C . 27196 1 109 . 1 1 23 23 GLN CA C 13 55.664 0.039 . 1 . . 262 . . 397 GLN CA . 27196 1 110 . 1 1 23 23 GLN CB C 13 28.732 0.018 . 1 . . 261 . . 397 GLN CB . 27196 1 111 . 1 1 23 23 GLN N N 15 127.846 0.037 . 1 . . 260 . . 397 GLN N . 27196 1 112 . 1 1 24 24 MET H H 1 8.388 0.001 . 1 . . 95 . . 398 MET H . 27196 1 113 . 1 1 24 24 MET C C 13 176.487 0.100 . 1 . . 424 . . 398 MET C . 27196 1 114 . 1 1 24 24 MET CA C 13 51.836 0.039 . 1 . . 264 . . 398 MET CA . 27196 1 115 . 1 1 24 24 MET CB C 13 29.885 0.017 . 1 . . 263 . . 398 MET CB . 27196 1 116 . 1 1 24 24 MET N N 15 128.941 0.047 . 1 . . 96 . . 398 MET N . 27196 1 117 . 1 1 25 25 SER H H 1 9.313 0.001 . 1 . . 157 . . 399 SER H . 27196 1 118 . 1 1 25 25 SER C C 13 172.755 0.100 . 1 . . 425 . . 399 SER C . 27196 1 119 . 1 1 25 25 SER CA C 13 57.523 0.042 . 1 . . 266 . . 399 SER CA . 27196 1 120 . 1 1 25 25 SER CB C 13 65.158 0.015 . 1 . . 265 . . 399 SER CB . 27196 1 121 . 1 1 25 25 SER N N 15 115.469 0.042 . 1 . . 158 . . 399 SER N . 27196 1 122 . 1 1 26 26 VAL H H 1 8.529 0.001 . 1 . . 17 . . 400 VAL H . 27196 1 123 . 1 1 26 26 VAL C C 13 176.056 0.100 . 1 . . 426 . . 400 VAL C . 27196 1 124 . 1 1 26 26 VAL CA C 13 58.453 0.036 . 1 . . 267 . . 400 VAL CA . 27196 1 125 . 1 1 26 26 VAL CB C 13 35.646 0.012 . 1 . . 268 . . 400 VAL CB . 27196 1 126 . 1 1 26 26 VAL N N 15 109.414 0.046 . 1 . . 18 . . 400 VAL N . 27196 1 127 . 1 1 27 27 GLU H H 1 8.814 0.001 . 1 . . 75 . . 401 GLU H . 27196 1 128 . 1 1 27 27 GLU C C 13 175.879 0.100 . 1 . . 428 . . 401 GLU C . 27196 1 129 . 1 1 27 27 GLU CA C 13 54.967 0.037 . 1 . . 269 . . 401 GLU CA . 27196 1 130 . 1 1 27 27 GLU CB C 13 31.488 0.003 . 1 . . 270 . . 401 GLU CB . 27196 1 131 . 1 1 27 27 GLU N N 15 121.299 0.04 . 1 . . 76 . . 401 GLU N . 27196 1 132 . 1 1 28 28 VAL H H 1 8.877 0.001 . 1 . . 127 . . 402 VAL H . 27196 1 133 . 1 1 28 28 VAL C C 13 174.482 0.100 . 1 . . 429 . . 402 VAL C . 27196 1 134 . 1 1 28 28 VAL CA C 13 61.28 0.041 . 1 . . 272 . . 402 VAL CA . 27196 1 135 . 1 1 28 28 VAL CB C 13 33.522 0.006 . 1 . . 271 . . 402 VAL CB . 27196 1 136 . 1 1 28 28 VAL N N 15 126.57 0.043 . 1 . . 128 . . 402 VAL N . 27196 1 137 . 1 1 29 29 THR H H 1 8.726 0.001 . 1 . . 179 . . 403 THR H . 27196 1 138 . 1 1 29 29 THR CA C 13 58.608 0.100 . 1 . . 427 . . 403 THR CA . 27196 1 139 . 1 1 29 29 THR CB C 13 70.527 0.100 . 1 . . 430 . . 403 THR CB . 27196 1 140 . 1 1 29 29 THR N N 15 121.357 0.044 . 1 . . 180 . . 403 THR N . 27196 1 141 . 1 1 30 30 PRO CA C 13 62.434 0.100 . 1 . . 431 . . 404 PRO CA . 27196 1 142 . 1 1 30 30 PRO CB C 13 33.865 0.100 . 1 . . 432 . . 404 PRO CB . 27196 1 143 . 1 1 31 31 SER H H 1 9.133 0.001 . 1 . . 15 . . 405 SER H . 27196 1 144 . 1 1 31 31 SER C C 13 175.197 0.100 . 1 . . 437 . . 405 SER C . 27196 1 145 . 1 1 31 31 SER CA C 13 60.305 0.046 . 1 . . 274 . . 405 SER CA . 27196 1 146 . 1 1 31 31 SER CB C 13 62.187 0.0 . 1 . . 273 . . 405 SER CB . 27196 1 147 . 1 1 31 31 SER N N 15 116.62 0.043 . 1 . . 16 . . 405 SER N . 27196 1 148 . 1 1 32 32 SER H H 1 7.508 0.001 . 1 . . 161 . . 406 SER H . 27196 1 149 . 1 1 32 32 SER C C 13 174.58 0.100 . 1 . . 438 . . 406 SER C . 27196 1 150 . 1 1 32 32 SER CA C 13 57.04 0.003 . 1 . . 436 . . 406 SER CA . 27196 1 151 . 1 1 32 32 SER CB C 13 62.852 0.021 . 1 . . 276 . . 406 SER CB . 27196 1 152 . 1 1 32 32 SER N N 15 112.026 0.047 . 1 . . 162 . . 406 SER N . 27196 1 153 . 1 1 33 33 ALA H H 1 7.559 0.001 . 1 . . 149 . . 407 ALA H . 27196 1 154 . 1 1 33 33 ALA C C 13 177.83 0.100 . 1 . . 439 . . 407 ALA C . 27196 1 155 . 1 1 33 33 ALA CA C 13 52.918 0.036 . 1 . . 277 . . 407 ALA CA . 27196 1 156 . 1 1 33 33 ALA CB C 13 17.584 0.014 . 1 . . 278 . . 407 ALA CB . 27196 1 157 . 1 1 33 33 ALA N N 15 125.903 0.039 . 1 . . 150 . . 407 ALA N . 27196 1 158 . 1 1 34 34 ARG H H 1 8.381 0.001 . 1 . . 5 . . 408 ARG H . 27196 1 159 . 1 1 34 34 ARG C C 13 176.551 0.100 . 1 . . 440 . . 408 ARG C . 27196 1 160 . 1 1 34 34 ARG CA C 13 57.647 0.042 . 1 . . 279 . . 408 ARG CA . 27196 1 161 . 1 1 34 34 ARG CB C 13 29.836 0.009 . 1 . . 280 . . 408 ARG CB . 27196 1 162 . 1 1 34 34 ARG N N 15 120.719 0.042 . 1 . . 6 . . 408 ARG N . 27196 1 163 . 1 1 35 35 ASN H H 1 7.833 0.001 . 1 . . 133 . . 409 ASN H . 27196 1 164 . 1 1 35 35 ASN C C 13 175.13 0.100 . 1 . . 442 . . 409 ASN C . 27196 1 165 . 1 1 35 35 ASN CA C 13 51.807 0.043 . 1 . . 281 . . 409 ASN CA . 27196 1 166 . 1 1 35 35 ASN CB C 13 37.984 0.004 . 1 . . 282 . . 409 ASN CB . 27196 1 167 . 1 1 35 35 ASN N N 15 115.564 0.042 . 1 . . 134 . . 409 ASN N . 27196 1 168 . 1 1 36 36 LYS H H 1 8.755 0.001 . 1 . . 143 . . 410 LYS H . 27196 1 169 . 1 1 36 36 LYS C C 13 175.213 0.100 . 1 . . 444 . . 410 LYS C . 27196 1 170 . 1 1 36 36 LYS CA C 13 54.889 0.036 . 1 . . 284 . . 410 LYS CA . 27196 1 171 . 1 1 36 36 LYS CB C 13 32.106 0.015 . 1 . . 283 . . 410 LYS CB . 27196 1 172 . 1 1 36 36 LYS N N 15 123.379 0.043 . 1 . . 144 . . 410 LYS N . 27196 1 173 . 1 1 37 37 GLU H H 1 7.951 0.001 . 1 . . 213 . . 411 GLU H . 27196 1 174 . 1 1 37 37 GLU C C 13 176.565 0.100 . 1 . . 445 . . 411 GLU C . 27196 1 175 . 1 1 37 37 GLU CA C 13 56.447 0.035 . 1 . . 286 . . 411 GLU CA . 27196 1 176 . 1 1 37 37 GLU CB C 13 30.189 0.009 . 1 . . 285 . . 411 GLU CB . 27196 1 177 . 1 1 37 37 GLU N N 15 118.338 0.038 . 1 . . 214 . . 411 GLU N . 27196 1 178 . 1 1 38 38 VAL H H 1 8.231 0.001 . 1 . . 7 . . 412 VAL H . 27196 1 179 . 1 1 38 38 VAL C C 13 175.246 0.100 . 1 . . 446 . . 412 VAL C . 27196 1 180 . 1 1 38 38 VAL CA C 13 58.228 0.038 . 1 . . 287 . . 412 VAL CA . 27196 1 181 . 1 1 38 38 VAL CB C 13 35.284 0.003 . 1 . . 288 . . 412 VAL CB . 27196 1 182 . 1 1 38 38 VAL N N 15 111.559 0.048 . 1 . . 8 . . 412 VAL N . 27196 1 183 . 1 1 39 39 THR H H 1 8.766 0.001 . 1 . . 187 . . 413 THR H . 27196 1 184 . 1 1 39 39 THR C C 13 173.996 0.100 . 1 . . 447 . . 413 THR C . 27196 1 185 . 1 1 39 39 THR CA C 13 60.071 0.039 . 1 . . 290 . . 413 THR CA . 27196 1 186 . 1 1 39 39 THR CB C 13 69.693 0.067 . 1 . . 289 . . 413 THR CB . 27196 1 187 . 1 1 39 39 THR N N 15 113.31 0.042 . 1 . . 188 . . 413 THR N . 27196 1 188 . 1 1 40 40 TRP H H 1 8.539 0.001 . 1 . . 119 . . 414 TRP H . 27196 1 189 . 1 1 40 40 TRP C C 13 176.31 0.100 . 1 . . 448 . . 414 TRP C . 27196 1 190 . 1 1 40 40 TRP CA C 13 55.92 0.038 . 1 . . 292 . . 414 TRP CA . 27196 1 191 . 1 1 40 40 TRP CB C 13 32.464 0.004 . 1 . . 291 . . 414 TRP CB . 27196 1 192 . 1 1 40 40 TRP N N 15 123.132 0.051 . 1 . . 120 . . 414 TRP N . 27196 1 193 . 1 1 41 41 ALA H H 1 9.291 0.001 . 1 . . 173 . . 415 ALA H . 27196 1 194 . 1 1 41 41 ALA C C 13 175.166 0.100 . 1 . . 449 . . 415 ALA C . 27196 1 195 . 1 1 41 41 ALA CA C 13 51.446 0.041 . 1 . . 293 . . 415 ALA CA . 27196 1 196 . 1 1 41 41 ALA CB C 13 22.544 0.001 . 1 . . 294 . . 415 ALA CB . 27196 1 197 . 1 1 41 41 ALA N N 15 123.143 0.041 . 1 . . 174 . . 415 ALA N . 27196 1 198 . 1 1 42 42 ILE H H 1 8.581 0.001 . 1 . . 65 . . 416 ILE H . 27196 1 199 . 1 1 42 42 ILE C C 13 178.051 0.100 . 1 . . 450 . . 416 ILE C . 27196 1 200 . 1 1 42 42 ILE CA C 13 58.154 0.041 . 1 . . 295 . . 416 ILE CA . 27196 1 201 . 1 1 42 42 ILE CB C 13 36.843 0.003 . 1 . . 296 . . 416 ILE CB . 27196 1 202 . 1 1 42 42 ILE N N 15 120.18 0.043 . 1 . . 66 . . 416 ILE N . 27196 1 203 . 1 1 43 43 THR H H 1 8.538 0.001 . 1 . . 185 . . 417 THR H . 27196 1 204 . 1 1 43 43 THR C C 13 174.697 0.100 . 1 . . 451 . . 417 THR C . 27196 1 205 . 1 1 43 43 THR CA C 13 61.183 0.038 . 1 . . 298 . . 417 THR CA . 27196 1 206 . 1 1 43 43 THR CB C 13 68.023 0.01 . 1 . . 297 . . 417 THR CB . 27196 1 207 . 1 1 43 43 THR N N 15 116.54 0.041 . 1 . . 186 . . 417 THR N . 27196 1 208 . 1 1 44 44 ALA H H 1 7.432 0.001 . 1 . . 71 . . 418 ALA H . 27196 1 209 . 1 1 44 44 ALA C C 13 176.271 0.100 . 1 . . 453 . . 418 ALA C . 27196 1 210 . 1 1 44 44 ALA CA C 13 52.874 0.045 . 1 . . 299 . . 418 ALA CA . 27196 1 211 . 1 1 44 44 ALA CB C 13 20.917 0.0 . 1 . . 452 . . 418 ALA CB . 27196 1 212 . 1 1 44 44 ALA N N 15 123.135 0.042 . 1 . . 72 . . 418 ALA N . 27196 1 213 . 1 1 45 45 GLY H H 1 8.319 0.001 . 1 . . 169 . . 419 GLY H . 27196 1 214 . 1 1 45 45 GLY C C 13 172.925 0.100 . 1 . . 454 . . 419 GLY C . 27196 1 215 . 1 1 45 45 GLY CA C 13 44.385 0.038 . 1 . . 300 . . 419 GLY CA . 27196 1 216 . 1 1 45 45 GLY N N 15 108.09 0.049 . 1 . . 170 . . 419 GLY N . 27196 1 217 . 1 1 46 46 ASP H H 1 8.504 0.001 . 1 . . 81 . . 420 ASP H . 27196 1 218 . 1 1 46 46 ASP C C 13 177.122 0.100 . 1 . . 455 . . 420 ASP C . 27196 1 219 . 1 1 46 46 ASP CA C 13 52.725 0.042 . 1 . . 302 . . 420 ASP CA . 27196 1 220 . 1 1 46 46 ASP CB C 13 41.113 0.009 . 1 . . 301 . . 420 ASP CB . 27196 1 221 . 1 1 46 46 ASP N N 15 116.025 0.049 . 1 . . 82 . . 420 ASP N . 27196 1 222 . 1 1 47 47 ALA H H 1 7.498 0.001 . 1 . . 183 . . 421 ALA H . 27196 1 223 . 1 1 47 47 ALA C C 13 173.561 0.100 . 1 . . 456 . . 421 ALA C . 27196 1 224 . 1 1 47 47 ALA CA C 13 52.815 0.045 . 1 . . 303 . . 421 ALA CA . 27196 1 225 . 1 1 47 47 ALA CB C 13 17.218 0.003 . 1 . . 304 . . 421 ALA CB . 27196 1 226 . 1 1 47 47 ALA N N 15 120.026 0.041 . 1 . . 184 . . 421 ALA N . 27196 1 227 . 1 1 48 48 ALA H H 1 7.203 0.001 . 1 . . 1 . . 422 ALA H . 27196 1 228 . 1 1 48 48 ALA C C 13 174.545 0.100 . 1 . . 457 . . 422 ALA C . 27196 1 229 . 1 1 48 48 ALA CA C 13 50.755 0.038 . 1 . . 305 . . 422 ALA CA . 27196 1 230 . 1 1 48 48 ALA CB C 13 22.989 0.009 . 1 . . 306 . . 422 ALA CB . 27196 1 231 . 1 1 48 48 ALA N N 15 115.956 0.039 . 1 . . 2 . . 422 ALA N . 27196 1 232 . 1 1 49 49 THR H H 1 8.234 0.001 . 1 . . 135 . . 423 THR H . 27196 1 233 . 1 1 49 49 THR C C 13 172.059 0.100 . 1 . . 458 . . 423 THR C . 27196 1 234 . 1 1 49 49 THR CA C 13 59.521 0.043 . 1 . . 308 . . 423 THR CA . 27196 1 235 . 1 1 49 49 THR CB C 13 71.982 0.012 . 1 . . 307 . . 423 THR CB . 27196 1 236 . 1 1 49 49 THR N N 15 107.709 0.079 . 1 . . 136 . . 423 THR N . 27196 1 237 . 1 1 50 50 ILE H H 1 8.807 0.001 . 1 . . 13 . . 424 ILE H . 27196 1 238 . 1 1 50 50 ILE C C 13 172.835 0.100 . 1 . . 459 . . 424 ILE C . 27196 1 239 . 1 1 50 50 ILE CA C 13 59.062 0.036 . 1 . . 310 . . 424 ILE CA . 27196 1 240 . 1 1 50 50 ILE CB C 13 43.319 0.018 . 1 . . 309 . . 424 ILE CB . 27196 1 241 . 1 1 50 50 ILE N N 15 120.043 0.042 . 1 . . 14 . . 424 ILE N . 27196 1 242 . 1 1 51 51 ASN H H 1 7.171 0.001 . 1 . . 25 . . 425 ASN H . 27196 1 243 . 1 1 51 51 ASN C C 13 176.487 0.100 . 1 . . 460 . . 425 ASN C . 27196 1 244 . 1 1 51 51 ASN CA C 13 50.198 0.039 . 1 . . 312 . . 425 ASN CA . 27196 1 245 . 1 1 51 51 ASN CB C 13 38.624 0.01 . 1 . . 311 . . 425 ASN CB . 27196 1 246 . 1 1 51 51 ASN N N 15 124.583 0.039 . 1 . . 26 . . 425 ASN N . 27196 1 247 . 1 1 52 52 ALA H H 1 8.113 0.001 . 1 . . 201 . . 426 ALA H . 27196 1 248 . 1 1 52 52 ALA C C 13 179.624 0.100 . 1 . . 461 . . 426 ALA C . 27196 1 249 . 1 1 52 52 ALA CA C 13 54.044 0.039 . 1 . . 313 . . 426 ALA CA . 27196 1 250 . 1 1 52 52 ALA CB C 13 18.46 0.013 . 1 . . 314 . . 426 ALA CB . 27196 1 251 . 1 1 52 52 ALA N N 15 115.713 0.044 . 1 . . 202 . . 426 ALA N . 27196 1 252 . 1 1 53 53 THR H H 1 7.528 0.001 . 1 . . 73 . . 427 THR H . 27196 1 253 . 1 1 53 53 THR C C 13 175.212 0.100 . 1 . . 462 . . 427 THR C . 27196 1 254 . 1 1 53 53 THR CA C 13 60.108 0.038 . 1 . . 316 . . 427 THR CA . 27196 1 255 . 1 1 53 53 THR CB C 13 67.694 0.004 . 1 . . 315 . . 427 THR CB . 27196 1 256 . 1 1 53 53 THR N N 15 105.25 0.043 . 1 . . 74 . . 427 THR N . 27196 1 257 . 1 1 54 54 GLY H H 1 7.462 0.001 . 1 . . 177 . . 428 GLY H . 27196 1 258 . 1 1 54 54 GLY C C 13 171.673 0.100 . 1 . . 463 . . 428 GLY C . 27196 1 259 . 1 1 54 54 GLY CA C 13 44.469 0.037 . 1 . . 317 . . 428 GLY CA . 27196 1 260 . 1 1 54 54 GLY N N 15 111.088 0.048 . 1 . . 178 . . 428 GLY N . 27196 1 261 . 1 1 55 55 LEU H H 1 7.931 0.005 . 1 . . 159 . . 429 LEU H . 27196 1 262 . 1 1 55 55 LEU C C 13 174.47 0.100 . 1 . . 464 . . 429 LEU C . 27196 1 263 . 1 1 55 55 LEU CA C 13 54.213 0.037 . 1 . . 318 . . 429 LEU CA . 27196 1 264 . 1 1 55 55 LEU CB C 13 41.376 0.025 . 1 . . 319 . . 429 LEU CB . 27196 1 265 . 1 1 55 55 LEU N N 15 122.091 0.112 . 1 . . 160 . . 429 LEU N . 27196 1 266 . 1 1 56 56 LEU H H 1 8.883 0.001 . 1 . . 93 . . 430 LEU H . 27196 1 267 . 1 1 56 56 LEU C C 13 174.865 0.100 . 1 . . 465 . . 430 LEU C . 27196 1 268 . 1 1 56 56 LEU CA C 13 53.749 0.025 . 1 . . 320 . . 430 LEU CA . 27196 1 269 . 1 1 56 56 LEU CB C 13 44.071 0.01 . 1 . . 321 . . 430 LEU CB . 27196 1 270 . 1 1 56 56 LEU N N 15 134.849 0.04 . 1 . . 94 . . 430 LEU N . 27196 1 271 . 1 1 57 57 ARG H H 1 9.089 0.001 . 1 . . 29 . . 431 ARG H . 27196 1 272 . 1 1 57 57 ARG C C 13 176.154 0.100 . 1 . . 466 . . 431 ARG C . 27196 1 273 . 1 1 57 57 ARG CA C 13 54.352 0.037 . 1 . . 323 . . 431 ARG CA . 27196 1 274 . 1 1 57 57 ARG CB C 13 31.888 0.007 . 1 . . 322 . . 431 ARG CB . 27196 1 275 . 1 1 57 57 ARG N N 15 126.208 0.038 . 1 . . 30 . . 431 ARG N . 27196 1 276 . 1 1 58 58 ALA H H 1 8.94 0.001 . 1 . . 43 . . 432 ALA H . 27196 1 277 . 1 1 58 58 ALA C C 13 177.03 0.100 . 1 . . 467 . . 432 ALA C . 27196 1 278 . 1 1 58 58 ALA CA C 13 51.884 0.042 . 1 . . 325 . . 432 ALA CA . 27196 1 279 . 1 1 58 58 ALA CB C 13 21.196 0.011 . 1 . . 324 . . 432 ALA CB . 27196 1 280 . 1 1 58 58 ALA N N 15 131.176 0.04 . 1 . . 44 . . 432 ALA N . 27196 1 281 . 1 1 59 59 ASP H H 1 8.771 0.01 . 1 . . 91 . . 433 ASP H . 27196 1 282 . 1 1 59 59 ASP C C 13 174.85 0.100 . 1 . . 468 . . 433 ASP C . 27196 1 283 . 1 1 59 59 ASP CA C 13 55.098 0.034 . 1 . . 326 . . 433 ASP CA . 27196 1 284 . 1 1 59 59 ASP CB C 13 43.622 0.012 . 1 . . 327 . . 433 ASP CB . 27196 1 285 . 1 1 59 59 ASP N N 15 122.148 0.059 . 1 . . 92 . . 433 ASP N . 27196 1 286 . 1 1 60 60 ALA H H 1 8.018 0.009 . 1 . . 207 . . 434 ALA H . 27196 1 287 . 1 1 60 60 ALA C C 13 178.253 0.100 . 1 . . 469 . . 434 ALA C . 27196 1 288 . 1 1 60 60 ALA CA C 13 53.55 0.037 . 1 . . 329 . . 434 ALA CA . 27196 1 289 . 1 1 60 60 ALA CB C 13 18.92 0.009 . 1 . . 328 . . 434 ALA CB . 27196 1 290 . 1 1 60 60 ALA N N 15 121.041 0.075 . 1 . . 208 . . 434 ALA N . 27196 1 291 . 1 1 61 61 SER H H 1 8.841 0.001 . 1 . . 23 . . 435 SER H . 27196 1 292 . 1 1 61 61 SER C C 13 174.784 0.100 . 1 . . 470 . . 435 SER C . 27196 1 293 . 1 1 61 61 SER CA C 13 59.287 0.038 . 1 . . 331 . . 435 SER CA . 27196 1 294 . 1 1 61 61 SER CB C 13 65.112 0.013 . 1 . . 330 . . 435 SER CB . 27196 1 295 . 1 1 61 61 SER N N 15 111.108 0.048 . 1 . . 24 . . 435 SER N . 27196 1 296 . 1 1 62 62 LYS H H 1 9.599 0.001 . 1 . . 197 . . 436 LYS H . 27196 1 297 . 1 1 62 62 LYS C C 13 173.662 0.100 . 1 . . 471 . . 436 LYS C . 27196 1 298 . 1 1 62 62 LYS CA C 13 57.565 0.039 . 1 . . 333 . . 436 LYS CA . 27196 1 299 . 1 1 62 62 LYS CB C 13 33.915 0.002 . 1 . . 332 . . 436 LYS CB . 27196 1 300 . 1 1 62 62 LYS N N 15 125.946 0.039 . 1 . . 198 . . 436 LYS N . 27196 1 301 . 1 1 63 63 THR H H 1 7.466 0.001 . 1 . . 145 . . 437 THR H . 27196 1 302 . 1 1 63 63 THR C C 13 174.074 0.100 . 1 . . 472 . . 437 THR C . 27196 1 303 . 1 1 63 63 THR CA C 13 58.86 0.042 . 1 . . 334 . . 437 THR CA . 27196 1 304 . 1 1 63 63 THR CB C 13 71.406 0.022 . 1 . . 335 . . 437 THR CB . 27196 1 305 . 1 1 63 63 THR N N 15 102.778 0.046 . 1 . . 146 . . 437 THR N . 27196 1 306 . 1 1 64 64 GLY H H 1 8.515 0.001 . 1 . . 41 . . 438 GLY H . 27196 1 307 . 1 1 64 64 GLY C C 13 172.559 0.100 . 1 . . 473 . . 438 GLY C . 27196 1 308 . 1 1 64 64 GLY CA C 13 43.456 0.038 . 1 . . 336 . . 438 GLY CA . 27196 1 309 . 1 1 64 64 GLY N N 15 107.176 0.046 . 1 . . 42 . . 438 GLY N . 27196 1 310 . 1 1 65 65 ALA H H 1 8.488 0.001 . 1 . . 147 . . 439 ALA H . 27196 1 311 . 1 1 65 65 ALA C C 13 179.114 0.100 . 1 . . 474 . . 439 ALA C . 27196 1 312 . 1 1 65 65 ALA CA C 13 51.882 0.037 . 1 . . 338 . . 439 ALA CA . 27196 1 313 . 1 1 65 65 ALA CB C 13 19.121 0.014 . 1 . . 337 . . 439 ALA CB . 27196 1 314 . 1 1 65 65 ALA N N 15 121.118 0.049 . 1 . . 148 . . 439 ALA N . 27196 1 315 . 1 1 66 66 VAL H H 1 9.319 0.001 . 1 . . 51 . . 440 VAL H . 27196 1 316 . 1 1 66 66 VAL C C 13 174.384 0.100 . 1 . . 475 . . 440 VAL C . 27196 1 317 . 1 1 66 66 VAL CA C 13 58.782 0.042 . 1 . . 339 . . 440 VAL CA . 27196 1 318 . 1 1 66 66 VAL CB C 13 34.249 0.004 . 1 . . 340 . . 440 VAL CB . 27196 1 319 . 1 1 66 66 VAL N N 15 117.842 0.043 . 1 . . 52 . . 440 VAL N . 27196 1 320 . 1 1 67 67 THR H H 1 8.492 0.001 . 1 . . 151 . . 441 THR H . 27196 1 321 . 1 1 67 67 THR C C 13 172.962 0.100 . 1 . . 477 . . 441 THR C . 27196 1 322 . 1 1 67 67 THR CA C 13 62.43 0.057 . 1 . . 341 . . 441 THR CA . 27196 1 323 . 1 1 67 67 THR CB C 13 68.351 0.003 . 1 . . 342 . . 441 THR CB . 27196 1 324 . 1 1 67 67 THR N N 15 118.559 0.043 . 1 . . 152 . . 441 THR N . 27196 1 325 . 1 1 68 68 VAL H H 1 8.973 0.002 . 1 . . 111 . . 442 VAL H . 27196 1 326 . 1 1 68 68 VAL C C 13 173.938 0.100 . 1 . . 479 . . 442 VAL C . 27196 1 327 . 1 1 68 68 VAL CA C 13 61.67 0.01 . 1 . . 476 . . 442 VAL CA . 27196 1 328 . 1 1 68 68 VAL CB C 13 31.99 0.0 . 1 . . 478 . . 442 VAL CB . 27196 1 329 . 1 1 68 68 VAL N N 15 127.775 0.05 . 1 . . 112 . . 442 VAL N . 27196 1 330 . 1 1 69 69 GLU H H 1 9.526 0.001 . 1 . . 203 . . 443 GLU H . 27196 1 331 . 1 1 69 69 GLU C C 13 174.572 0.100 . 1 . . 480 . . 443 GLU C . 27196 1 332 . 1 1 69 69 GLU CA C 13 54.014 0.039 . 1 . . 348 . . 443 GLU CA . 27196 1 333 . 1 1 69 69 GLU CB C 13 35.511 0.002 . 1 . . 347 . . 443 GLU CB . 27196 1 334 . 1 1 69 69 GLU N N 15 127.672 0.039 . 1 . . 204 . . 443 GLU N . 27196 1 335 . 1 1 70 70 ALA H H 1 8.793 0.001 . 1 . . 191 . . 444 ALA H . 27196 1 336 . 1 1 70 70 ALA C C 13 176.185 0.100 . 1 . . 481 . . 444 ALA C . 27196 1 337 . 1 1 70 70 ALA CB C 13 20.758 0.011 . 1 . . 350 . . 444 ALA CB . 27196 1 338 . 1 1 70 70 ALA N N 15 130.744 0.038 . 1 . . 192 . . 444 ALA N . 27196 1 339 . 1 1 71 71 THR H H 1 8.318 0.001 . 1 . . 131 . . 445 THR H . 27196 1 340 . 1 1 71 71 THR C C 13 173.959 0.100 . 1 . . 482 . . 445 THR C . 27196 1 341 . 1 1 71 71 THR CA C 13 60.638 0.037 . 1 . . 351 . . 445 THR CA . 27196 1 342 . 1 1 71 71 THR CB C 13 69.714 0.009 . 1 . . 352 . . 445 THR CB . 27196 1 343 . 1 1 71 71 THR N N 15 116.077 0.042 . 1 . . 132 . . 445 THR N . 27196 1 344 . 1 1 72 72 ALA H H 1 8.726 0.0 . 1 . . 193 . . 446 ALA H . 27196 1 345 . 1 1 72 72 ALA C C 13 179.321 0.100 . 1 . . 483 . . 446 ALA C . 27196 1 346 . 1 1 72 72 ALA CA C 13 53.204 0.038 . 1 . . 354 . . 446 ALA CA . 27196 1 347 . 1 1 72 72 ALA CB C 13 19.252 0.009 . 1 . . 353 . . 446 ALA CB . 27196 1 348 . 1 1 72 72 ALA N N 15 128.026 0.044 . 1 . . 194 . . 446 ALA N . 27196 1 349 . 1 1 73 73 LYS H H 1 8.27 0.001 . 1 . . 99 . . 447 LYS H . 27196 1 350 . 1 1 73 73 LYS C C 13 176.657 0.100 . 1 . . 484 . . 447 LYS C . 27196 1 351 . 1 1 73 73 LYS CA C 13 56.826 0.041 . 1 . . 355 . . 447 LYS CA . 27196 1 352 . 1 1 73 73 LYS CB C 13 32.341 0.007 . 1 . . 356 . . 447 LYS CB . 27196 1 353 . 1 1 73 73 LYS N N 15 121.597 0.037 . 1 . . 100 . . 447 LYS N . 27196 1 354 . 1 1 74 74 ASP H H 1 7.984 0.001 . 1 . . 199 . . 448 ASP H . 27196 1 355 . 1 1 74 74 ASP C C 13 176.479 0.100 . 1 . . 485 . . 448 ASP C . 27196 1 356 . 1 1 74 74 ASP CA C 13 54.327 0.04 . 1 . . 357 . . 448 ASP CA . 27196 1 357 . 1 1 74 74 ASP CB C 13 40.237 0.005 . 1 . . 358 . . 448 ASP CB . 27196 1 358 . 1 1 74 74 ASP N N 15 118.734 0.045 . 1 . . 200 . . 448 ASP N . 27196 1 359 . 1 1 75 75 GLY H H 1 7.752 0.001 . 1 . . 163 . . 449 GLY H . 27196 1 360 . 1 1 75 75 GLY C C 13 175.369 0.100 . 1 . . 486 . . 449 GLY C . 27196 1 361 . 1 1 75 75 GLY CA C 13 44.996 0.038 . 1 . . 359 . . 449 GLY CA . 27196 1 362 . 1 1 75 75 GLY N N 15 108.871 0.05 . 1 . . 164 . . 449 GLY N . 27196 1 363 . 1 1 76 76 SER H H 1 8.469 0.001 . 1 . . 139 . . 450 SER H . 27196 1 364 . 1 1 76 76 SER C C 13 176.771 0.100 . 1 . . 487 . . 450 SER C . 27196 1 365 . 1 1 76 76 SER CA C 13 60.189 0.04 . 1 . . 360 . . 450 SER CA . 27196 1 366 . 1 1 76 76 SER CB C 13 63.01 0.013 . 1 . . 361 . . 450 SER CB . 27196 1 367 . 1 1 76 76 SER N N 15 116.947 0.045 . 1 . . 140 . . 450 SER N . 27196 1 368 . 1 1 77 77 GLY H H 1 8.922 0.001 . 1 . . 209 . . 451 GLY H . 27196 1 369 . 1 1 77 77 GLY C C 13 173.529 0.100 . 1 . . 488 . . 451 GLY C . 27196 1 370 . 1 1 77 77 GLY CA C 13 45.12 0.037 . 1 . . 362 . . 451 GLY CA . 27196 1 371 . 1 1 77 77 GLY N N 15 111.068 0.043 . 1 . . 210 . . 451 GLY N . 27196 1 372 . 1 1 78 78 VAL H H 1 7.252 0.001 . 1 . . 9 . . 452 VAL H . 27196 1 373 . 1 1 78 78 VAL C C 13 173.672 0.100 . 1 . . 489 . . 452 VAL C . 27196 1 374 . 1 1 78 78 VAL CA C 13 63.67 0.039 . 1 . . 364 . . 452 VAL CA . 27196 1 375 . 1 1 78 78 VAL CB C 13 31.217 0.004 . 1 . . 363 . . 452 VAL CB . 27196 1 376 . 1 1 78 78 VAL N N 15 121.524 0.05 . 1 . . 10 . . 452 VAL N . 27196 1 377 . 1 1 79 79 LYS H H 1 8.146 0.001 . 1 . . 189 . . 453 LYS H . 27196 1 378 . 1 1 79 79 LYS C C 13 176.69 0.100 . 1 . . 490 . . 453 LYS C . 27196 1 379 . 1 1 79 79 LYS CA C 13 53.905 0.038 . 1 . . 365 . . 453 LYS CA . 27196 1 380 . 1 1 79 79 LYS CB C 13 37.574 0.015 . 1 . . 366 . . 453 LYS CB . 27196 1 381 . 1 1 79 79 LYS N N 15 122.914 0.043 . 1 . . 190 . . 453 LYS N . 27196 1 382 . 1 1 80 80 GLY H H 1 8.672 0.001 . 1 . . 103 . . 454 GLY H . 27196 1 383 . 1 1 80 80 GLY C C 13 172.33 0.100 . 1 . . 491 . . 454 GLY C . 27196 1 384 . 1 1 80 80 GLY CA C 13 44.488 0.038 . 1 . . 367 . . 454 GLY CA . 27196 1 385 . 1 1 80 80 GLY N N 15 107.61 0.058 . 1 . . 104 . . 454 GLY N . 27196 1 386 . 1 1 81 81 THR H H 1 8.335 0.001 . 1 . . 83 . . 455 THR H . 27196 1 387 . 1 1 81 81 THR C C 13 175.374 0.100 . 1 . . 492 . . 455 THR C . 27196 1 388 . 1 1 81 81 THR CA C 13 59.112 0.038 . 1 . . 369 . . 455 THR CA . 27196 1 389 . 1 1 81 81 THR CB C 13 73.527 0.002 . 1 . . 368 . . 455 THR CB . 27196 1 390 . 1 1 81 81 THR N N 15 109.004 0.05 . 1 . . 84 . . 455 THR N . 27196 1 391 . 1 1 82 82 LYS H H 1 9.033 0.001 . 1 . . 219 . . 456 LYS H . 27196 1 392 . 1 1 82 82 LYS C C 13 173.674 0.100 . 1 . . 493 . . 456 LYS C . 27196 1 393 . 1 1 82 82 LYS CA C 13 56.809 0.041 . 1 . . 370 . . 456 LYS CA . 27196 1 394 . 1 1 82 82 LYS CB C 13 37.022 0.004 . 1 . . 371 . . 456 LYS CB . 27196 1 395 . 1 1 82 82 LYS N N 15 120.877 0.037 . 1 . . 220 . . 456 LYS N . 27196 1 396 . 1 1 83 83 VAL H H 1 8.523 0.001 . 1 . . 11 . . 457 VAL H . 27196 1 397 . 1 1 83 83 VAL C C 13 175.935 0.100 . 1 . . 494 . . 457 VAL C . 27196 1 398 . 1 1 83 83 VAL CA C 13 61.726 0.035 . 1 . . 344 . . 457 VAL CA . 27196 1 399 . 1 1 83 83 VAL CB C 13 31.973 0.006 . 1 . . 343 . . 457 VAL CB . 27196 1 400 . 1 1 83 83 VAL N N 15 127.385 0.04 . 1 . . 12 . . 457 VAL N . 27196 1 401 . 1 1 84 84 ILE H H 1 8.85 0.001 . 1 . . 47 . . 458 ILE H . 27196 1 402 . 1 1 84 84 ILE C C 13 174.733 0.100 . 1 . . 495 . . 458 ILE C . 27196 1 403 . 1 1 84 84 ILE CA C 13 56.114 0.039 . 1 . . 372 . . 458 ILE CA . 27196 1 404 . 1 1 84 84 ILE CB C 13 38.306 0.02 . 1 . . 373 . . 458 ILE CB . 27196 1 405 . 1 1 84 84 ILE N N 15 128.645 0.041 . 1 . . 48 . . 458 ILE N . 27196 1 406 . 1 1 85 85 THR H H 1 8.426 0.006 . 1 . . 167 . . 459 THR H . 27196 1 407 . 1 1 85 85 THR C C 13 173.01 0.100 . 1 . . 496 . . 459 THR C . 27196 1 408 . 1 1 85 85 THR CA C 13 62.429 0.042 . 1 . . 374 . . 459 THR CA . 27196 1 409 . 1 1 85 85 THR CB C 13 69.171 0.003 . 1 . . 375 . . 459 THR CB . 27196 1 410 . 1 1 85 85 THR N N 15 121.823 0.045 . 1 . . 168 . . 459 THR N . 27196 1 411 . 1 1 86 86 VAL H H 1 8.842 0.001 . 1 . . 123 . . 460 VAL H . 27196 1 412 . 1 1 86 86 VAL C C 13 177.352 0.100 . 1 . . 497 . . 460 VAL C . 27196 1 413 . 1 1 86 86 VAL CA C 13 61.509 0.039 . 1 . . 376 . . 460 VAL CA . 27196 1 414 . 1 1 86 86 VAL CB C 13 31.108 0.016 . 1 . . 377 . . 460 VAL CB . 27196 1 415 . 1 1 86 86 VAL N N 15 129.719 0.041 . 1 . . 124 . . 460 VAL N . 27196 1 416 . 1 1 87 87 THR H H 1 8.994 0.001 . 1 . . 27 . . 461 THR H . 27196 1 417 . 1 1 87 87 THR C C 13 173.322 0.100 . 1 . . 498 . . 461 THR C . 27196 1 418 . 1 1 87 87 THR CA C 13 59.191 0.038 . 1 . . 378 . . 461 THR CA . 27196 1 419 . 1 1 87 87 THR CB C 13 70.563 0.013 . 1 . . 379 . . 461 THR CB . 27196 1 420 . 1 1 87 87 THR N N 15 121.215 0.045 . 1 . . 28 . . 461 THR N . 27196 1 421 . 1 1 88 88 ALA H H 1 8.654 0.001 . 1 . . 137 . . 462 ALA H . 27196 1 422 . 1 1 88 88 ALA C C 13 178.322 0.100 . 1 . . 499 . . 462 ALA C . 27196 1 423 . 1 1 88 88 ALA CA C 13 52.347 0.038 . 1 . . 381 . . 462 ALA CA . 27196 1 424 . 1 1 88 88 ALA CB C 13 18.544 0.007 . 1 . . 380 . . 462 ALA CB . 27196 1 425 . 1 1 88 88 ALA N N 15 122.849 0.042 . 1 . . 138 . . 462 ALA N . 27196 1 426 . 1 1 89 89 GLY H H 1 8.321 0.001 . 1 . . 69 . . 463 GLY H . 27196 1 427 . 1 1 89 89 GLY C C 13 174.421 0.100 . 1 . . 500 . . 463 GLY C . 27196 1 428 . 1 1 89 89 GLY CA C 13 44.886 0.042 . 1 . . 397 . . 463 GLY CA . 27196 1 429 . 1 1 89 89 GLY N N 15 107.402 0.046 . 1 . . 70 . . 463 GLY N . 27196 1 430 . 1 1 90 90 GLY H H 1 8.304 0.001 . 1 . . 109 . . 464 GLY H . 27196 1 431 . 1 1 90 90 GLY C C 13 174.357 0.100 . 1 . . 501 . . 464 GLY C . 27196 1 432 . 1 1 90 90 GLY CA C 13 44.972 0.048 . 1 . . 394 . . 464 GLY CA . 27196 1 433 . 1 1 90 90 GLY N N 15 108.476 0.052 . 1 . . 110 . . 464 GLY N . 27196 1 434 . 1 1 91 91 GLU H H 1 8.507 0.001 . 1 . . 175 . . 465 GLU H . 27196 1 435 . 1 1 91 91 GLU C C 13 176.321 0.100 . 1 . . 502 . . 465 GLU C . 27196 1 436 . 1 1 91 91 GLU CA C 13 56.657 0.039 . 1 . . 393 . . 465 GLU CA . 27196 1 437 . 1 1 91 91 GLU CB C 13 29.524 0.002 . 1 . . 392 . . 465 GLU CB . 27196 1 438 . 1 1 91 91 GLU N N 15 120.198 0.085 . 1 . . 176 . . 465 GLU N . 27196 1 439 . 1 1 92 92 ASN H H 1 8.507 0.001 . 1 . . 31 . . 466 ASN H . 27196 1 440 . 1 1 92 92 ASN C C 13 175.115 0.100 . 1 . . 503 . . 466 ASN C . 27196 1 441 . 1 1 92 92 ASN CA C 13 53.012 0.038 . 1 . . 395 . . 466 ASN CA . 27196 1 442 . 1 1 92 92 ASN CB C 13 38.015 0.001 . 1 . . 396 . . 466 ASN CB . 27196 1 443 . 1 1 92 92 ASN N N 15 118.919 0.039 . 1 . . 32 . . 466 ASN N . 27196 1 444 . 1 1 93 93 LEU H H 1 8.073 0.001 . 1 . . 215 . . 467 LEU H . 27196 1 445 . 1 1 93 93 LEU C C 13 177.105 0.100 . 1 . . 504 . . 467 LEU C . 27196 1 446 . 1 1 93 93 LEU CA C 13 55.236 0.041 . 1 . . 385 . . 467 LEU CA . 27196 1 447 . 1 1 93 93 LEU CB C 13 41.592 0.013 . 1 . . 384 . . 467 LEU CB . 27196 1 448 . 1 1 93 93 LEU N N 15 121.853 0.04 . 1 . . 216 . . 467 LEU N . 27196 1 449 . 1 1 94 94 TYR H H 1 8.006 0.001 . 1 . . 79 . . 468 TYR H . 27196 1 450 . 1 1 94 94 TYR C C 13 175.673 0.100 . 1 . . 505 . . 468 TYR C . 27196 1 451 . 1 1 94 94 TYR CA C 13 57.594 0.075 . 1 . . 386 . . 468 TYR CA . 27196 1 452 . 1 1 94 94 TYR CB C 13 37.911 0.033 . 1 . . 387 . . 468 TYR CB . 27196 1 453 . 1 1 94 94 TYR N N 15 119.312 0.039 . 1 . . 80 . . 468 TYR N . 27196 1 454 . 1 1 95 95 PHE H H 1 7.992 0.002 . 1 . . 49 . . 469 PHE H . 27196 1 455 . 1 1 95 95 PHE C C 13 175.573 0.100 . 1 . . 506 . . 469 PHE C . 27196 1 456 . 1 1 95 95 PHE CA C 13 57.479 0.055 . 1 . . 388 . . 469 PHE CA . 27196 1 457 . 1 1 95 95 PHE CB C 13 38.844 0.003 . 1 . . 389 . . 469 PHE CB . 27196 1 458 . 1 1 95 95 PHE N N 15 120.956 0.084 . 1 . . 50 . . 469 PHE N . 27196 1 459 . 1 1 96 96 GLN H H 1 8.225 0.006 . 1 . . 63 . . 470 GLN H . 27196 1 460 . 1 1 96 96 GLN C C 13 176.108 0.100 . 1 . . 508 . . 470 GLN C . 27196 1 461 . 1 1 96 96 GLN CA C 13 55.789 0.038 . 1 . . 390 . . 470 GLN CA . 27196 1 462 . 1 1 96 96 GLN CB C 13 28.557 0.007 . 1 . . 391 . . 470 GLN CB . 27196 1 463 . 1 1 96 96 GLN N N 15 121.539 0.103 . 1 . . 64 . . 470 GLN N . 27196 1 464 . 1 1 97 97 GLY H H 1 7.831 0.002 . 1 . . 205 . . 471 GLY H . 27196 1 465 . 1 1 97 97 GLY CA C 13 44.98 0.100 . 1 . . 507 . . 471 GLY CA . 27196 1 466 . 1 1 97 97 GLY N N 15 108.219 0.083 . 1 . . 206 . . 471 GLY N . 27196 1 stop_ save_