data_15563 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15563 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignment of N-terminal end (1-85) of human SRC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-26 _Entry.Accession_date 2007-11-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Yolanda Perez . . . 15563 2 Pau Bernad . . . 15563 3 Margarida Gair . . . 15563 4 Miquel Pons . . . 15563 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut for Research In Biomedicine (IRB Barcelona)' . 15563 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15563 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 15563 '15N chemical shifts' 91 15563 '1H chemical shifts' 80 15563 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 . . 2009-07-20 2007-11-26 update BMRB 'complete entry citation' 15563 1 . . 2009-06-29 2007-11-26 original author 'original release' 15563 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15563 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19520085 _Citation.Full_citation . _Citation.Title ; Structural Characterization of the Natively Unfolded N-Terminal Domain of Human c-Src Kinase: Insights into the Role of Phosphorylation of the Unique Domain. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 391 _Citation.Journal_issue 1 _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 136 _Citation.Page_last 148 _Citation.Year 2009 _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 Yolanda Perez . . . 15563 1 2 Margarida Gairi . . . 15563 1 3 Miquel Pons . . . 15563 1 4 Pau Bernado . . . 15563 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID SRC 15563 1 unfolded 15563 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15563 _Assembly.ID 1 _Assembly.Name USRC _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _Assembly.Molecular_mass . _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 USRC 1 $USRC A . yes unfolded no no . . . 15563 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_USRC _Entity.Sf_category entity _Entity.Sf_framecode USRC _Entity.Entry_ID 15563 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name USRC _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 ; MASNKSKPKDASQRRRSLEP AENVHGAGGGAFPASQTPSK PASADGHRGPSAAFAPAAAE PKLFGGFNSSDTVTSPQRAG PLAGGSAWSHPQFEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 95 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2H8H . "Src Kinase In Complex With A Quinazoline Inhibitor" . . . . . 87.37 535 100.00 100.00 4.44e-46 . . . . 15563 1 2 no DBJ BAI47379 . "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog [synthetic construct]" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 1 3 no GB AAA60584 . "pp60 c-src-1 protein [Homo sapiens]" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 1 4 no GB AAH11566 . "SRC protein [Homo sapiens]" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 1 5 no GB AAH51270 . "V-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog (avian) [Homo sapiens]" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 1 6 no GB AAX29840 . "v-src sarcoma viral oncogene-like [synthetic construct]" . . . . . 89.47 537 98.82 98.82 6.73e-47 . . . . 15563 1 7 no GB ACE86438 . "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog (avian) protein [synthetic construct]" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 1 8 no REF NP_001248263 . "v-src sarcoma (Schmidt-Ruppin A-2) viral oncogene homolog [Macaca mulatta]" . . . . . 89.47 536 97.65 97.65 5.72e-46 . . . . 15563 1 9 no REF NP_005408 . "proto-oncogene tyrosine-protein kinase Src [Homo sapiens]" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 1 10 no REF NP_938033 . "proto-oncogene tyrosine-protein kinase Src [Homo sapiens]" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 1 11 no REF XP_004062179 . "PREDICTED: neuronal proto-oncogene tyrosine-protein kinase Src-like [Gorilla gorilla gorilla]" . . . . . 89.47 482 98.82 98.82 6.81e-47 . . . . 15563 1 12 no REF XP_005569018 . "PREDICTED: neuronal proto-oncogene tyrosine-protein kinase Src isoform X1 [Macaca fascicularis]" . . . . . 89.47 553 97.65 97.65 6.61e-46 . . . . 15563 1 13 no SP P12931 . "RecName: Full=Proto-oncogene tyrosine-protein kinase Src; AltName: Full=Proto-oncogene c-Src; AltName: Full=pp60c-src; Short=p6" . . . . . 89.47 536 98.82 98.82 6.59e-47 . . . . 15563 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 . MET . 15563 1 2 . ALA . 15563 1 3 . SER . 15563 1 4 . ASN . 15563 1 5 . LYS . 15563 1 6 . SER . 15563 1 7 . LYS . 15563 1 8 . PRO . 15563 1 9 . LYS . 15563 1 10 . ASP . 15563 1 11 . ALA . 15563 1 12 . SER . 15563 1 13 . GLN . 15563 1 14 . ARG . 15563 1 15 . ARG . 15563 1 16 . ARG . 15563 1 17 . SER . 15563 1 18 . LEU . 15563 1 19 . GLU . 15563 1 20 . PRO . 15563 1 21 . ALA . 15563 1 22 . GLU . 15563 1 23 . ASN . 15563 1 24 . VAL . 15563 1 25 . HIS . 15563 1 26 . GLY . 15563 1 27 . ALA . 15563 1 28 . GLY . 15563 1 29 . GLY . 15563 1 30 . GLY . 15563 1 31 . ALA . 15563 1 32 . PHE . 15563 1 33 . PRO . 15563 1 34 . ALA . 15563 1 35 . SER . 15563 1 36 . GLN . 15563 1 37 . THR . 15563 1 38 . PRO . 15563 1 39 . SER . 15563 1 40 . LYS . 15563 1 41 . PRO . 15563 1 42 . ALA . 15563 1 43 . SER . 15563 1 44 . ALA . 15563 1 45 . ASP . 15563 1 46 . GLY . 15563 1 47 . HIS . 15563 1 48 . ARG . 15563 1 49 . GLY . 15563 1 50 . PRO . 15563 1 51 . SER . 15563 1 52 . ALA . 15563 1 53 . ALA . 15563 1 54 . PHE . 15563 1 55 . ALA . 15563 1 56 . PRO . 15563 1 57 . ALA . 15563 1 58 . ALA . 15563 1 59 . ALA . 15563 1 60 . GLU . 15563 1 61 . PRO . 15563 1 62 . LYS . 15563 1 63 . LEU . 15563 1 64 . PHE . 15563 1 65 . GLY . 15563 1 66 . GLY . 15563 1 67 . PHE . 15563 1 68 . ASN . 15563 1 69 . SER . 15563 1 70 . SER . 15563 1 71 . ASP . 15563 1 72 . THR . 15563 1 73 . VAL . 15563 1 74 . THR . 15563 1 75 . SER . 15563 1 76 . PRO . 15563 1 77 . GLN . 15563 1 78 . ARG . 15563 1 79 . ALA . 15563 1 80 . GLY . 15563 1 81 . PRO . 15563 1 82 . LEU . 15563 1 83 . ALA . 15563 1 84 . GLY . 15563 1 85 . GLY . 15563 1 86 . SER . 15563 1 87 . ALA . 15563 1 88 . TRP . 15563 1 89 . SER . 15563 1 90 . HIS . 15563 1 91 . PRO . 15563 1 92 . GLN . 15563 1 93 . PHE . 15563 1 94 . GLU . 15563 1 95 . LYS . 15563 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 . MET 1 1 15563 1 . ALA 2 2 15563 1 . SER 3 3 15563 1 . ASN 4 4 15563 1 . LYS 5 5 15563 1 . SER 6 6 15563 1 . LYS 7 7 15563 1 . PRO 8 8 15563 1 . LYS 9 9 15563 1 . ASP 10 10 15563 1 . ALA 11 11 15563 1 . SER 12 12 15563 1 . GLN 13 13 15563 1 . ARG 14 14 15563 1 . ARG 15 15 15563 1 . ARG 16 16 15563 1 . SER 17 17 15563 1 . LEU 18 18 15563 1 . GLU 19 19 15563 1 . PRO 20 20 15563 1 . ALA 21 21 15563 1 . GLU 22 22 15563 1 . ASN 23 23 15563 1 . VAL 24 24 15563 1 . HIS 25 25 15563 1 . GLY 26 26 15563 1 . ALA 27 27 15563 1 . GLY 28 28 15563 1 . GLY 29 29 15563 1 . GLY 30 30 15563 1 . ALA 31 31 15563 1 . PHE 32 32 15563 1 . PRO 33 33 15563 1 . ALA 34 34 15563 1 . SER 35 35 15563 1 . GLN 36 36 15563 1 . THR 37 37 15563 1 . PRO 38 38 15563 1 . SER 39 39 15563 1 . LYS 40 40 15563 1 . PRO 41 41 15563 1 . ALA 42 42 15563 1 . SER 43 43 15563 1 . ALA 44 44 15563 1 . ASP 45 45 15563 1 . GLY 46 46 15563 1 . HIS 47 47 15563 1 . ARG 48 48 15563 1 . GLY 49 49 15563 1 . PRO 50 50 15563 1 . SER 51 51 15563 1 . ALA 52 52 15563 1 . ALA 53 53 15563 1 . PHE 54 54 15563 1 . ALA 55 55 15563 1 . PRO 56 56 15563 1 . ALA 57 57 15563 1 . ALA 58 58 15563 1 . ALA 59 59 15563 1 . GLU 60 60 15563 1 . PRO 61 61 15563 1 . LYS 62 62 15563 1 . LEU 63 63 15563 1 . PHE 64 64 15563 1 . GLY 65 65 15563 1 . GLY 66 66 15563 1 . PHE 67 67 15563 1 . ASN 68 68 15563 1 . SER 69 69 15563 1 . SER 70 70 15563 1 . ASP 71 71 15563 1 . THR 72 72 15563 1 . VAL 73 73 15563 1 . THR 74 74 15563 1 . SER 75 75 15563 1 . PRO 76 76 15563 1 . GLN 77 77 15563 1 . ARG 78 78 15563 1 . ALA 79 79 15563 1 . GLY 80 80 15563 1 . PRO 81 81 15563 1 . LEU 82 82 15563 1 . ALA 83 83 15563 1 . GLY 84 84 15563 1 . GLY 85 85 15563 1 . SER 86 86 15563 1 . ALA 87 87 15563 1 . TRP 88 88 15563 1 . SER 89 89 15563 1 . HIS 90 90 15563 1 . PRO 91 91 15563 1 . GLN 92 92 15563 1 . PHE 93 93 15563 1 . GLU 94 94 15563 1 . LYS 95 95 15563 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 15563 _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 $USRC . 9606 plasmid . 'Homo sapiens' . . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15563 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 15563 _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 $USRC . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet14a . . . . . . 15563 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15563 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM USRC in 50 mM acetate pH=4.5' _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 USRC '[U-100% 13C; U-100% 15N]' . . 1 $USRC . . 0.6 . . mM . . . . 15563 1 2 PMSF 'natural abundance' . . . . . . 0.2 . . mM . . . . 15563 1 3 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 15563 1 4 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 15563 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15563 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15563 _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' 50 . mM 15563 1 pH 4.5 . pH 15563 1 pressure 1 . atm 15563 1 temperature 293 . K 15563 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15563 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15563 1 Goddard . . 15563 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15563 1 collection 15563 1 'peak picking' 15563 1 processing 15563 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15563 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15563 _NMR_spectrometer.ID 2 _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 15563 _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 spectrometer_1 Bruker Avance . 800 . . . 15563 1 2 spectrometer_2 Bruker Avance . 700 . . . 15563 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 15563 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15563 1 2 '3D COCON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15563 1 3 '2D CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15563 1 4 '3D CBCACON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15563 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 15563 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '10 mM internal DSS' 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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15563 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15563 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15563 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15563 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _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 . _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 '2D 1H-15N HSQC' . . . 15563 1 2 '3D COCON' . . . 15563 1 3 '2D CON' . . . 15563 1 4 '3D CBCACON' . . . 15563 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 $TOPSPIN . . 15563 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 MET C C 13 171.927 0.000 . 1 . . . . 1 M CO . 15563 1 2 . 1 1 2 2 ALA C C 13 174.420 0.092 . 1 . . . . 2 A CO . 15563 1 3 . 1 1 2 2 ALA CA C 13 49.712 0.000 . 1 . . . . 2 A CA . 15563 1 4 . 1 1 2 2 ALA CB C 13 16.290 0.000 . 1 . . . . 2 A CB . 15563 1 5 . 1 1 3 3 SER H H 1 8.082 0.000 . 1 . . . . 3 S HN . 15563 1 6 . 1 1 3 3 SER C C 13 171.349 0.030 . 1 . . . . 3 S CO . 15563 1 7 . 1 1 3 3 SER CA C 13 55.397 0.000 . 1 . . . . 3 S CA . 15563 1 8 . 1 1 3 3 SER CB C 13 61.113 0.000 . 1 . . . . 3 S CB . 15563 1 9 . 1 1 3 3 SER N N 15 119.118 0.034 . 1 . . . . 3 S N . 15563 1 10 . 1 1 4 4 ASN H H 1 8.668 0.000 . 1 . . . . 4 N HN . 15563 1 11 . 1 1 4 4 ASN C C 13 172.487 0.056 . 1 . . . . 4 N CO . 15563 1 12 . 1 1 4 4 ASN CA C 13 50.480 0.000 . 1 . . . . 4 N CA . 15563 1 13 . 1 1 4 4 ASN CB C 13 36.035 0.000 . 1 . . . . 4 N CB . 15563 1 14 . 1 1 4 4 ASN N N 15 121.382 0.086 . 1 . . . . 4 N N . 15563 1 15 . 1 1 5 5 LYS H H 1 8.417 0.000 . 1 . . . . 5 K HN . 15563 1 16 . 1 1 5 5 LYS C C 13 173.792 0.040 . 1 . . . . 5 K CO . 15563 1 17 . 1 1 5 5 LYS CA C 13 53.638 0.000 . 1 . . . . 5 K CB . 15563 1 18 . 1 1 5 5 LYS CB C 13 30.154 0.000 . 1 . . . . 5 K CA . 15563 1 19 . 1 1 5 5 LYS N N 15 121.885 0.028 . 1 . . . . 5 K N . 15563 1 20 . 1 1 6 6 SER H H 1 8.320 0.000 . 1 . . . . 6 S HN . 15563 1 21 . 1 1 6 6 SER C C 13 171.183 0.039 . 1 . . . . 6 S CO . 15563 1 22 . 1 1 6 6 SER CA C 13 55.542 0.000 . 1 . . . . 6 S CA . 15563 1 23 . 1 1 6 6 SER CB C 13 61.158 0.000 . 1 . . . . 6 S CB . 15563 1 24 . 1 1 6 6 SER N N 15 117.190 0.041 . 1 . . . . 6 S N . 15563 1 25 . 1 1 7 7 LYS H H 1 8.423 0.000 . 1 . . . . 7 K HN . 15563 1 26 . 1 1 7 7 LYS C C 13 171.706 0.031 . 1 . . . . 7 K CO . 15563 1 27 . 1 1 7 7 LYS CA C 13 51.564 0.000 . 1 . . . . 7 K CA . 15563 1 28 . 1 1 7 7 LYS CB C 13 29.733 0.000 . 1 . . . . 7 K CB . 15563 1 29 . 1 1 7 7 LYS N N 15 124.403 0.034 . 1 . . . . 7 K N . 15563 1 30 . 1 1 8 8 PRO C C 13 174.237 0.001 . 1 . . . . 8 P CO . 15563 1 31 . 1 1 8 8 PRO CA C 13 60.356 0.000 . 1 . . . . 8 P CA . 15563 1 32 . 1 1 8 8 PRO CB C 13 29.363 0.000 . 1 . . . . 8 P CB . 15563 1 33 . 1 1 8 8 PRO N N 15 137.491 0.062 . 1 . . . . 8 P N . 15563 1 34 . 1 1 9 9 LYS H H 1 8.539 0.000 . 1 . . . . 9 K HN . 15563 1 35 . 1 1 9 9 LYS C C 13 173.705 0.033 . 1 . . . . 9 K CO . 15563 1 36 . 1 1 9 9 LYS CA C 13 53.907 0.000 . 1 . . . . 9 K CA . 15563 1 37 . 1 1 9 9 LYS CB C 13 30.137 0.000 . 1 . . . . 9 K CB . 15563 1 38 . 1 1 9 9 LYS N N 15 121.726 0.021 . 1 . . . . 9 K N . 15563 1 39 . 1 1 10 10 ASP H H 1 8.323 0.000 . 1 . . . . 10 D HN . 15563 1 40 . 1 1 10 10 ASP C C 13 173.466 0.033 . 1 . . . . 10 D CO . 15563 1 41 . 1 1 10 10 ASP CA C 13 51.491 0.000 . 1 . . . . 10 D CA . 15563 1 42 . 1 1 10 10 ASP CB C 13 38.515 0.000 . 1 . . . . 10 D CB . 15563 1 43 . 1 1 10 10 ASP N N 15 121.413 0.011 . 1 . . . . 10 D N . 15563 1 44 . 1 1 11 11 ALA H H 1 8.493 0.000 . 1 . . . . 11 A HN . 15563 1 45 . 1 1 11 11 ALA C C 13 175.476 0.029 . 1 . . . . 11 A CO . 15563 1 46 . 1 1 11 11 ALA CA C 13 50.233 0.000 . 1 . . . . 11 A CA . 15563 1 47 . 1 1 11 11 ALA CB C 13 16.116 0.000 . 1 . . . . 11 A CB . 15563 1 48 . 1 1 11 11 ALA N N 15 125.380 0.028 . 1 . . . . 11 A N . 15563 1 49 . 1 1 12 12 SER H H 1 8.394 0.000 . 1 . . . . 12 S HN . 15563 1 50 . 1 1 12 12 SER C C 13 172.567 0.000 . 1 . . . . 12 S CO . 15563 1 51 . 1 1 12 12 SER CA C 13 56.561 0.000 . 1 . . . . 12 S CA . 15563 1 52 . 1 1 12 12 SER CB C 13 60.835 0.000 . 1 . . . . 12 S CB . 15563 1 53 . 1 1 12 12 SER N N 15 114.825 0.046 . 1 . . . . 12 S N . 15563 1 54 . 1 1 13 13 GLN H H 1 8.255 0.000 . 1 . . . . 13 Q HN . 15563 1 55 . 1 1 13 13 GLN C C 13 173.299 0.040 . 1 . . . . 13 Q CO . 15563 1 56 . 1 1 13 13 GLN CA C 13 53.257 0.000 . 1 . . . . 13 Q CB . 15563 1 57 . 1 1 13 13 GLN CB C 13 26.424 0.000 . 1 . . . . 13 Q CA . 15563 1 58 . 1 1 13 13 GLN N N 15 121.498 0.043 . 1 . . . . 13 Q N . 15563 1 59 . 1 1 14 14 ARG H H 1 8.254 0.000 . 1 . . . . 14 R HN . 15563 1 60 . 1 1 14 14 ARG C C 13 173.579 0.003 . 1 . . . . 14 R CO . 15563 1 61 . 1 1 14 14 ARG CA C 13 53.650 0.000 . 1 . . . . 14 R CA . 15563 1 62 . 1 1 14 14 ARG CB C 13 27.919 0.000 . 1 . . . . 14 R CB . 15563 1 63 . 1 1 14 14 ARG N N 15 121.887 0.020 . 1 . . . . 14 R N . 15563 1 64 . 1 1 16 16 ARG C C 13 173.568 0.045 . 1 . . . . 16 R CO . 15563 1 65 . 1 1 16 16 ARG CA C 13 53.606 0.000 . 1 . . . . 16 R CA . 15563 1 66 . 1 1 16 16 ARG CB C 13 28.047 0.000 . 1 . . . . 16 R CB . 15563 1 67 . 1 1 17 17 SER H H 1 8.393 0.000 . 1 . . . . 17 S HN . 15563 1 68 . 1 1 17 17 SER C C 13 171.478 0.016 . 1 . . . . 17 S CO . 15563 1 69 . 1 1 17 17 SER CA C 13 55.676 0.000 . 1 . . . . 17 S CA . 15563 1 70 . 1 1 17 17 SER CB C 13 61.035 0.000 . 1 . . . . 17 S CB . 15563 1 71 . 1 1 17 17 SER N N 15 117.124 0.014 . 1 . . . . 17 S N . 15563 1 72 . 1 1 18 18 LEU H H 1 8.344 0.000 . 1 . . . . 18 L HN . 15563 1 73 . 1 1 18 18 LEU C C 13 174.295 0.100 . 1 . . . . 18 L CO . 15563 1 74 . 1 1 18 18 LEU CA C 13 52.206 0.000 . 1 . . . . 18 L CA . 15563 1 75 . 1 1 18 18 LEU CB C 13 39.491 0.000 . 1 . . . . 18 L CB . 15563 1 76 . 1 1 18 18 LEU N N 15 123.770 0.025 . 1 . . . . 18 L N . 15563 1 77 . 1 1 19 19 GLU H H 1 8.329 0.000 . 1 . . . . 19 E HN . 15563 1 78 . 1 1 19 19 GLU C C 13 171.663 0.073 . 1 . . . . 19 E CO . 15563 1 79 . 1 1 19 19 GLU CA C 13 51.568 0.000 . 1 . . . . 19 E CA . 15563 1 80 . 1 1 19 19 GLU CB C 13 26.589 0.000 . 1 . . . . 19 E CB . 15563 1 81 . 1 1 19 19 GLU N N 15 122.822 0.018 . 1 . . . . 19 E N . 15563 1 82 . 1 1 20 20 PRO C C 13 174.099 0.132 . 1 . . . . 20 P CO . 15563 1 83 . 1 1 20 20 PRO CA C 13 60.626 0.000 . 1 . . . . 20 P CA . 15563 1 84 . 1 1 20 20 PRO CB C 13 29.219 0.000 . 1 . . . . 20 P CB . 15563 1 85 . 1 1 20 20 PRO N N 15 137.484 0.121 . 1 . . . . 20 P N . 15563 1 86 . 1 1 21 21 ALA H H 1 8.459 0.000 . 1 . . . . 21 A HN . 15563 1 87 . 1 1 21 21 ALA C C 13 175.086 0.042 . 1 . . . . 21 A CO . 15563 1 88 . 1 1 21 21 ALA CA C 13 49.981 0.000 . 1 . . . . 21 A CA . 15563 1 89 . 1 1 21 21 ALA CB C 13 16.175 0.000 . 1 . . . . 21 A CB . 15563 1 90 . 1 1 21 21 ALA N N 15 123.880 0.020 . 1 . . . . 21 A N . 15563 1 91 . 1 1 22 22 GLU H H 1 8.378 0.000 . 1 . . . . 22 E HN . 15563 1 92 . 1 1 22 22 GLU C C 13 173.343 0.030 . 1 . . . . 22 E CO . 15563 1 93 . 1 1 22 22 GLU CA C 13 53.729 0.000 . 1 . . . . 22 E CA . 15563 1 94 . 1 1 22 22 GLU CB C 13 27.334 0.000 . 1 . . . . 22 E CB . 15563 1 95 . 1 1 22 22 GLU N N 15 119.229 0.052 . 1 . . . . 22 E N . 15563 1 96 . 1 1 23 23 ASN H H 1 8.459 0.000 . 1 . . . . 23 N HN . 15563 1 97 . 1 1 23 23 ASN C C 13 172.476 0.001 . 1 . . . . 23 N CO . 15563 1 98 . 1 1 23 23 ASN CA C 13 50.315 0.000 . 1 . . . . 23 N CA . 15563 1 99 . 1 1 23 23 ASN CB C 13 35.951 0.000 . 1 . . . . 23 N CB . 15563 1 100 . 1 1 23 23 ASN N N 15 119.773 0.034 . 1 . . . . 23 N N . 15563 1 101 . 1 1 24 24 VAL H H 1 8.059 0.000 . 1 . . . . 24 V HN . 15563 1 102 . 1 1 24 24 VAL C C 13 173.533 0.362 . 1 . . . . 24 V CO . 15563 1 103 . 1 1 24 24 VAL CA C 13 59.834 0.000 . 1 . . . . 24 V CA . 15563 1 104 . 1 1 24 24 VAL CB C 13 29.576 0.000 . 1 . . . . 24 V CB . 15563 1 105 . 1 1 24 24 VAL N N 15 120.043 0.018 . 1 . . . . 24 V N . 15563 1 106 . 1 1 25 25 HIS H H 1 8.627 0.000 . 1 . . . . 25 H HN . 15563 1 107 . 1 1 25 25 HIS C C 13 172.113 0.050 . 1 . . . . 25 H CO . 15563 1 108 . 1 1 25 25 HIS CA C 13 52.568 0.000 . 1 . . . . 25 H CA . 15563 1 109 . 1 1 25 25 HIS CB C 13 26.113 0.000 . 1 . . . . 25 H CB . 15563 1 110 . 1 1 25 25 HIS N N 15 121.425 0.045 . 1 . . . . 25 H N . 15563 1 111 . 1 1 26 26 GLY H H 1 8.386 0.000 . 1 . . . . 26 G HN . 15563 1 112 . 1 1 26 26 GLY C C 13 171.012 0.029 . 1 . . . . 26 G CO . 15563 1 113 . 1 1 26 26 GLY CA C 13 42.382 0.000 . 1 . . . . 26 G CA . 15563 1 114 . 1 1 26 26 GLY N N 15 110.046 0.022 . 1 . . . . 26 G N . 15563 1 115 . 1 1 27 27 ALA H H 1 8.367 0.000 . 1 . . . . 27 A HN . 15563 1 116 . 1 1 27 27 ALA C C 13 175.651 0.038 . 1 . . . . 27 A CO . 15563 1 117 . 1 1 27 27 ALA CA C 13 49.938 0.000 . 1 . . . . 27 A CA . 15563 1 118 . 1 1 27 27 ALA CB C 13 16.376 0.000 . 1 . . . . 27 A CB . 15563 1 119 . 1 1 27 27 ALA N N 15 123.844 0.027 . 1 . . . . 27 A N . 15563 1 120 . 1 1 28 28 GLY H H 1 8.534 0.000 . 1 . . . . 28 G HN . 15563 1 121 . 1 1 28 28 GLY C C 13 172.037 0.071 . 1 . . . . 28 G CO . 15563 1 122 . 1 1 28 28 GLY CA C 13 42.596 0.000 . 1 . . . . 28 G CA . 15563 1 123 . 1 1 28 28 GLY N N 15 108.351 0.028 . 1 . . . . 28 G N . 15563 1 124 . 1 1 29 29 GLY H H 1 8.339 0.000 . 1 . . . . 29 G HN . 15563 1 125 . 1 1 29 29 GLY C C 13 171.840 0.112 . 1 . . . . 29 G CO . 15563 1 126 . 1 1 29 29 GLY CA C 13 42.624 0.000 . 1 . . . . 29 G CA . 15563 1 127 . 1 1 29 29 GLY N N 15 108.581 0.075 . 1 . . . . 29 G N . 15563 1 128 . 1 1 30 30 GLY H H 1 8.291 0.000 . 1 . . . . 30 G HN . 15563 1 129 . 1 1 30 30 GLY C C 13 170.780 0.035 . 1 . . . . 30 G CO . 15563 1 130 . 1 1 30 30 GLY CA C 13 42.215 0.000 . 1 . . . . 30 G CA . 15563 1 131 . 1 1 30 30 GLY N N 15 108.532 0.080 . 1 . . . . 30 G N . 15563 1 132 . 1 1 31 31 ALA H H 1 8.260 0.000 . 1 . . . . 31 A HN . 15563 1 133 . 1 1 31 31 ALA C C 13 174.261 0.038 . 1 . . . . 31 A CO . 15563 1 134 . 1 1 31 31 ALA CA C 13 49.517 0.000 . 1 . . . . 31 A CA . 15563 1 135 . 1 1 31 31 ALA CB C 13 16.444 0.000 . 1 . . . . 31 A CB . 15563 1 136 . 1 1 31 31 ALA N N 15 123.256 0.045 . 1 . . . . 31 A N . 15563 1 137 . 1 1 32 32 PHE H H 1 8.229 0.000 . 1 . . . . 32 F HN . 15563 1 138 . 1 1 32 32 PHE C C 13 171.119 0.003 . 1 . . . . 32 F CO . 15563 1 139 . 1 1 32 32 PHE CA C 13 52.841 0.000 . 1 . . . . 32 F CA . 15563 1 140 . 1 1 32 32 PHE CB C 13 36.232 0.000 . 1 . . . . 32 F CB . 15563 1 141 . 1 1 32 32 PHE N N 15 120.143 0.016 . 1 . . . . 32 F N . 15563 1 142 . 1 1 33 33 PRO C C 13 173.910 0.027 . 1 . . . . 33 P CO . 15563 1 143 . 1 1 33 33 PRO CA C 13 60.380 0.000 . 1 . . . . 33 P CA . 15563 1 144 . 1 1 33 33 PRO CB C 13 29.224 0.000 . 1 . . . . 33 P CB . 15563 1 145 . 1 1 33 33 PRO N N 15 137.342 0.010 . 1 . . . . 33 P N . 15563 1 146 . 1 1 34 34 ALA H H 1 8.557 0.000 . 1 . . . . 34 A HN . 15563 1 147 . 1 1 34 34 ALA C C 13 175.175 0.018 . 1 . . . . 34 A CO . 15563 1 148 . 1 1 34 34 ALA CA C 13 49.863 0.000 . 1 . . . . 34 A CA . 15563 1 149 . 1 1 34 34 ALA CB C 13 16.283 0.000 . 1 . . . . 34 A CB . 15563 1 150 . 1 1 34 34 ALA N N 15 124.621 0.112 . 1 . . . . 34 A N . 15563 1 151 . 1 1 35 35 SER H H 1 8.324 0.000 . 1 . . . . 35 S HN . 15563 1 152 . 1 1 35 35 SER C C 13 171.751 0.042 . 1 . . . . 35 S CO . 15563 1 153 . 1 1 35 35 SER CA C 13 55.583 0.000 . 1 . . . . 35 S CA . 15563 1 154 . 1 1 35 35 SER CB C 13 61.040 0.000 . 1 . . . . 35 S CB . 15563 1 155 . 1 1 35 35 SER N N 15 114.743 0.081 . 1 . . . . 35 S N . 15563 1 156 . 1 1 36 36 GLN H H 1 8.428 0.000 . 1 . . . . 36 Q HN . 15563 1 157 . 1 1 36 36 GLN C C 13 172.995 0.043 . 1 . . . . 36 Q CO . 15563 1 158 . 1 1 36 36 GLN CA C 13 52.952 0.000 . 1 . . . . 36 Q CA . 15563 1 159 . 1 1 36 36 GLN CB C 13 26.858 0.000 . 1 . . . . 36 Q CB . 15563 1 160 . 1 1 36 36 GLN N N 15 121.991 0.036 . 1 . . . . 36 Q N . 15563 1 161 . 1 1 37 37 THR H H 1 8.312 0.000 . 1 . . . . 37 T HN . 15563 1 162 . 1 1 37 37 THR C C 13 169.938 0.037 . 1 . . . . 37 T CO . 15563 1 163 . 1 1 37 37 THR CA C 13 57.175 0.000 . 1 . . . . 37 T CA . 15563 1 164 . 1 1 37 37 THR CB C 13 66.961 0.000 . 1 . . . . 37 T CB . 15563 1 165 . 1 1 37 37 THR N N 15 118.399 0.037 . 1 . . . . 37 T N . 15563 1 166 . 1 1 38 38 PRO C C 13 174.108 0.024 . 1 . . . . 38 P CO . 15563 1 167 . 1 1 38 38 PRO CA C 13 60.492 0.000 . 1 . . . . 38 P CA . 15563 1 168 . 1 1 38 38 PRO CB C 13 29.377 0.024 . 1 . . . . 38 P CB . 15563 1 169 . 1 1 38 38 PRO N N 15 139.230 0.006 . 1 . . . . 38 P N . 15563 1 170 . 1 1 39 39 SER H H 1 8.471 0.000 . 1 . . . . 39 S HN . 15563 1 171 . 1 1 39 39 SER C C 13 171.297 0.054 . 1 . . . . 39 S CO . 15563 1 172 . 1 1 39 39 SER CA C 13 55.663 0.000 . 1 . . . . 39 S CA . 15563 1 173 . 1 1 39 39 SER CB C 13 61.079 0.000 . 1 . . . . 39 S CB . 15563 1 174 . 1 1 39 39 SER N N 15 116.822 0.042 . 1 . . . . 39 S N . 15563 1 175 . 1 1 40 40 LYS H H 1 8.366 0.000 . 1 . . . . 40 K HN . 15563 1 176 . 1 1 40 40 LYS C C 13 171.552 0.034 . 1 . . . . 40 K CO . 15563 1 177 . 1 1 40 40 LYS CA C 13 51.530 0.000 . 1 . . . . 40 K CA . 15563 1 178 . 1 1 40 40 LYS CB C 13 29.893 0.000 . 1 . . . . 40 K CB . 15563 1 179 . 1 1 40 40 LYS N N 15 124.019 0.059 . 1 . . . . 40 K N . 15563 1 180 . 1 1 41 41 PRO C C 13 173.955 0.008 . 1 . . . . 41 P CO . 15563 1 181 . 1 1 41 41 PRO CA C 13 60.386 0.000 . 1 . . . . 41 P CA . 15563 1 182 . 1 1 41 41 PRO CB C 13 29.220 0.000 . 1 . . . . 41 P CB . 15563 1 183 . 1 1 41 41 PRO N N 15 137.407 0.064 . 1 . . . . 41 P N . 15563 1 184 . 1 1 42 42 ALA H H 1 8.470 0.000 . 1 . . . . 42 A HN . 15563 1 185 . 1 1 42 42 ALA C C 13 175.256 0.004 . 1 . . . . 42 A CO . 15563 1 186 . 1 1 42 42 ALA CA C 13 49.996 0.000 . 1 . . . . 42 A CA . 15563 1 187 . 1 1 42 42 ALA CB C 13 16.217 0.000 . 1 . . . . 42 A CB . 15563 1 188 . 1 1 42 42 ALA N N 15 124.441 0.000 . 1 . . . . 42 A N . 15563 1 189 . 1 1 43 43 SER H H 1 8.320 0.000 . 1 . . . . 43 S HN . 15563 1 190 . 1 1 43 43 SER C C 13 171.582 0.005 . 1 . . . . 43 S CO . 15563 1 191 . 1 1 43 43 SER CA C 13 55.635 0.000 . 1 . . . . 43 S CA . 15563 1 192 . 1 1 43 43 SER CB C 13 61.052 0.000 . 1 . . . . 43 S CB . 15563 1 193 . 1 1 43 43 SER N N 15 114.492 0.023 . 1 . . . . 43 S N . 15563 1 194 . 1 1 44 44 ALA H H 1 8.323 0.000 . 1 . . . . 44 A HN . 15563 1 195 . 1 1 44 44 ALA C C 13 174.581 0.072 . 1 . . . . 44 A CO . 15563 1 196 . 1 1 44 44 ALA CA C 13 49.353 0.000 . 1 . . . . 44 A CA . 15563 1 197 . 1 1 44 44 ALA CB C 13 16.505 0.000 . 1 . . . . 44 A CB . 15563 1 198 . 1 1 44 44 ALA N N 15 125.895 0.014 . 1 . . . . 44 A N . 15563 1 199 . 1 1 45 45 ASP H H 1 8.348 0.000 . 1 . . . . 45 D HN . 15563 1 200 . 1 1 45 45 ASP C C 13 174.177 0.199 . 1 . . . . 45 D CO . 15563 1 201 . 1 1 45 45 ASP CA C 13 51.608 0.000 . 1 . . . . 45 D CA . 15563 1 202 . 1 1 45 45 ASP CB C 13 38.266 0.000 . 1 . . . . 45 D CB . 15563 1 203 . 1 1 45 45 ASP N N 15 121.484 0.027 . 1 . . . . 45 D N . 15563 1 204 . 1 1 46 46 GLY H H 1 8.331 0.000 . 1 . . . . 46 G HN . 15563 1 205 . 1 1 46 46 GLY C C 13 171.551 0.014 . 1 . . . . 46 G CO . 15563 1 206 . 1 1 46 46 GLY CA C 13 42.727 0.000 . 1 . . . . 46 G CA . 15563 1 207 . 1 1 46 46 GLY N N 15 109.092 0.078 . 1 . . . . 46 G N . 15563 1 208 . 1 1 47 47 HIS H H 1 8.407 0.000 . 1 . . . . 47 H HN . 15563 1 209 . 1 1 47 47 HIS C C 13 171.625 0.031 . 1 . . . . 47 H CO . 15563 1 210 . 1 1 47 47 HIS CA C 13 52.925 0.000 . 1 . . . . 47 H CA . 15563 1 211 . 1 1 47 47 HIS CB C 13 25.760 0.000 . 1 . . . . 47 H CB . 15563 1 212 . 1 1 47 47 HIS N N 15 118.097 0.026 . 1 . . . . 47 H N . 15563 1 213 . 1 1 48 48 ARG H H 1 8.424 0.000 . 1 . . . . 48 R HN . 15563 1 214 . 1 1 48 48 ARG C C 13 173.514 0.042 . 1 . . . . 48 R CO . 15563 1 215 . 1 1 48 48 ARG CA C 13 53.262 0.000 . 1 . . . . 48 R CA . 15563 1 216 . 1 1 48 48 ARG CB C 13 28.288 0.000 . 1 . . . . 48 R CB . 15563 1 217 . 1 1 48 48 ARG N N 15 122.277 0.030 . 1 . . . . 48 R N . 15563 1 218 . 1 1 49 49 GLY H H 1 8.372 0.000 . 1 . . . . 49 G HN . 15563 1 219 . 1 1 49 49 GLY C C 13 168.976 0.040 . 1 . . . . 49 G CO . 15563 1 220 . 1 1 49 49 GLY CA C 13 41.671 0.000 . 1 . . . . 49 G CA . 15563 1 221 . 1 1 49 49 GLY N N 15 110.275 0.013 . 1 . . . . 49 G N . 15563 1 222 . 1 1 50 50 PRO C C 13 174.509 0.002 . 1 . . . . 50 P CO . 15563 1 223 . 1 1 50 50 PRO CA C 13 60.570 0.000 . 1 . . . . 50 P CA . 15563 1 224 . 1 1 50 50 PRO CB C 13 29.403 0.000 . 1 . . . . 50 P CB . 15563 1 225 . 1 1 50 50 PRO N N 15 134.173 0.053 . 1 . . . . 50 P N . 15563 1 226 . 1 1 51 51 SER H H 1 8.485 0.000 . 1 . . . . 51 S HN . 15563 1 227 . 1 1 51 51 SER C C 13 171.767 0.130 . 1 . . . . 51 S CO . 15563 1 228 . 1 1 51 51 SER CA C 13 55.525 0.000 . 1 . . . . 51 S CA . 15563 1 229 . 1 1 51 51 SER CB C 13 61.162 0.000 . 1 . . . . 51 S CB . 15563 1 230 . 1 1 51 51 SER N N 15 116.116 0.014 . 1 . . . . 51 S N . 15563 1 231 . 1 1 52 52 ALA H H 1 8.474 0.000 . 1 . . . . 52 A HN . 15563 1 232 . 1 1 52 52 ALA C C 13 174.509 0.002 . 1 . . . . 52 A CO . 15563 1 233 . 1 1 52 52 ALA CA C 13 49.541 0.000 . 1 . . . . 52 A CA . 15563 1 234 . 1 1 52 52 ALA CB C 13 16.427 0.000 . 1 . . . . 52 A CB . 15563 1 235 . 1 1 52 52 ALA N N 15 126.091 0.086 . 1 . . . . 52 A N . 15563 1 236 . 1 1 53 53 ALA H H 1 8.107 0.000 . 1 . . . . 53 A HN . 15563 1 237 . 1 1 53 53 ALA C C 13 174.711 0.053 . 1 . . . . 53 A CO . 15563 1 238 . 1 1 53 53 ALA CA C 13 50.087 0.000 . 1 . . . . 53 A CA . 15563 1 239 . 1 1 53 53 ALA CB C 13 16.111 0.000 . 1 . . . . 53 A CB . 15563 1 240 . 1 1 53 53 ALA N N 15 123.219 0.017 . 1 . . . . 53 A N . 15563 1 241 . 1 1 54 54 PHE H H 1 8.242 0.000 . 1 . . . . 54 F HN . 15563 1 242 . 1 1 54 54 PHE C C 13 172.062 0.000 . 1 . . . . 54 F CO . 15563 1 243 . 1 1 54 54 PHE CA C 13 54.599 0.000 . 1 . . . . 54 F CA . 15563 1 244 . 1 1 54 54 PHE CB C 13 36.886 0.000 . 1 . . . . 54 F CB . 15563 1 245 . 1 1 54 54 PHE N N 15 119.021 0.003 . 1 . . . . 54 F N . 15563 1 246 . 1 1 55 55 ALA H H 1 8.136 0.000 . 1 . . . . 55 A HN . 15563 1 247 . 1 1 55 55 ALA C C 13 171.973 0.003 . 1 . . . . 55 A CO . 15563 1 248 . 1 1 55 55 ALA CA C 13 47.393 0.000 . 1 . . . . 55 A CA . 15563 1 249 . 1 1 55 55 ALA CB C 13 15.706 0.000 . 1 . . . . 55 A CB . 15563 1 250 . 1 1 55 55 ALA N N 15 127.300 0.033 . 1 . . . . 55 A N . 15563 1 251 . 1 1 56 56 PRO C C 13 173.894 0.002 . 1 . . . . 56 P CO . 15563 1 252 . 1 1 56 56 PRO CA C 13 60.205 0.000 . 1 . . . . 56 P CA . 15563 1 253 . 1 1 56 56 PRO CB C 13 29.287 0.000 . 1 . . . . 56 P CB . 15563 1 254 . 1 1 56 56 PRO N N 15 135.327 0.001 . 1 . . . . 56 P N . 15563 1 255 . 1 1 57 57 ALA H H 1 8.406 0.000 . 1 . . . . 57 A HN . 15563 1 256 . 1 1 57 57 ALA C C 13 174.764 0.001 . 1 . . . . 57 A CO . 15563 1 257 . 1 1 57 57 ALA CA C 13 49.622 0.000 . 1 . . . . 57 A CA . 15563 1 258 . 1 1 57 57 ALA CB C 13 16.286 0.000 . 1 . . . . 57 A CB . 15563 1 259 . 1 1 57 57 ALA N N 15 124.173 0.007 . 1 . . . . 57 A N . 15563 1 260 . 1 1 58 58 ALA H H 1 8.285 0.000 . 1 . . . . 58 A HN . 15563 1 261 . 1 1 58 58 ALA C C 13 174.465 0.007 . 1 . . . . 58 A CO . 15563 1 262 . 1 1 58 58 ALA CA C 13 49.752 0.000 . 1 . . . . 58 A CA . 15563 1 263 . 1 1 58 58 ALA CB C 13 16.314 0.000 . 1 . . . . 58 A CB . 15563 1 264 . 1 1 58 58 ALA N N 15 123.386 0.013 . 1 . . . . 58 A N . 15563 1 265 . 1 1 59 59 ALA H H 1 8.166 0.000 . 1 . . . . 59 A HN . 15563 1 266 . 1 1 59 59 ALA C C 13 171.073 0.004 . 1 . . . . 59 A CO . 15563 1 267 . 1 1 59 59 ALA CA C 13 49.023 0.000 . 1 . . . . 59 A CA . 15563 1 268 . 1 1 59 59 ALA CB C 13 16.511 0.000 . 1 . . . . 59 A CB . 15563 1 269 . 1 1 59 59 ALA N N 15 122.674 0.013 . 1 . . . . 59 A N . 15563 1 270 . 1 1 60 60 GLU H H 1 8.751 0.000 . 1 . . . . 60 E HN . 15563 1 271 . 1 1 60 60 GLU C C 13 171.956 0.429 . 1 . . . . 60 E CO . 15563 1 272 . 1 1 60 60 GLU CA C 13 51.536 0.000 . 1 . . . . 60 E CA . 15563 1 273 . 1 1 60 60 GLU CB C 13 26.587 0.000 . 1 . . . . 60 E CB . 15563 1 274 . 1 1 60 60 GLU N N 15 115.435 0.013 . 1 . . . . 60 E N . 15563 1 275 . 1 1 61 61 PRO C C 13 173.982 0.005 . 1 . . . . 61 P CO . 15563 1 276 . 1 1 61 61 PRO CA C 13 60.513 0.000 . 1 . . . . 61 P CA . 15563 1 277 . 1 1 61 61 PRO CB C 13 29.299 0.000 . 1 . . . . 61 P CB . 15563 1 278 . 1 1 61 61 PRO N N 15 137.515 0.148 . 1 . . . . 61 P N . 15563 1 279 . 1 1 62 62 LYS H H 1 8.416 0.000 . 1 . . . . 62 K HN . 15563 1 280 . 1 1 62 62 LYS C C 13 173.569 0.017 . 1 . . . . 62 K CO . 15563 1 281 . 1 1 62 62 LYS CA C 13 53.376 0.000 . 1 . . . . 62 K CA . 15563 1 282 . 1 1 62 62 LYS CB C 13 30.092 0.000 . 1 . . . . 62 K CB . 15563 1 283 . 1 1 62 62 LYS N N 15 121.292 0.015 . 1 . . . . 62 K N . 15563 1 284 . 1 1 63 63 LEU H H 1 8.205 0.000 . 1 . . . . 63 L HN . 15563 1 285 . 1 1 63 63 LEU C C 13 174.140 0.075 . 1 . . . . 63 L CO . 15563 1 286 . 1 1 63 63 LEU CA C 13 52.140 0.000 . 1 . . . . 63 L CA . 15563 1 287 . 1 1 63 63 LEU CB C 13 39.681 0.000 . 1 . . . . 63 L CB . 15563 1 288 . 1 1 63 63 LEU N N 15 123.141 0.018 . 1 . . . . 63 L N . 15563 1 289 . 1 1 64 64 PHE H H 1 8.343 0.000 . 1 . . . . 64 F HN . 15563 1 290 . 1 1 64 64 PHE C C 13 173.398 0.032 . 1 . . . . 64 F CO . 15563 1 291 . 1 1 64 64 PHE CA C 13 55.012 0.000 . 1 . . . . 64 F CA . 15563 1 292 . 1 1 64 64 PHE CB C 13 36.804 0.000 . 1 . . . . 64 F CB . 15563 1 293 . 1 1 64 64 PHE N N 15 120.941 0.024 . 1 . . . . 64 F N . 15563 1 294 . 1 1 65 65 GLY H H 1 8.376 0.000 . 1 . . . . 65 G HN . 15563 1 295 . 1 1 65 65 GLY C C 13 171.567 0.039 . 1 . . . . 65 G CO . 15563 1 296 . 1 1 65 65 GLY CA C 13 42.559 0.000 . 1 . . . . 65 G CA . 15563 1 297 . 1 1 65 65 GLY N N 15 110.990 0.054 . 1 . . . . 65 G N . 15563 1 298 . 1 1 66 66 GLY H H 1 7.799 0.000 . 1 . . . . 66 G HN . 15563 1 299 . 1 1 66 66 GLY C C 13 170.974 0.042 . 1 . . . . 66 G CO . 15563 1 300 . 1 1 66 66 GLY CA C 13 42.228 0.000 . 1 . . . . 66 G CA . 15563 1 301 . 1 1 66 66 GLY N N 15 107.749 0.063 . 1 . . . . 66 G N . 15563 1 302 . 1 1 67 67 PHE H H 1 8.171 0.000 . 1 . . . . 67 F HN . 15563 1 303 . 1 1 67 67 PHE C C 13 172.611 0.006 . 1 . . . . 67 F CO . 15563 1 304 . 1 1 67 67 PHE CA C 13 54.604 0.000 . 1 . . . . 67 F CA . 15563 1 305 . 1 1 67 67 PHE CB C 13 36.818 0.000 . 1 . . . . 67 F CB . 15563 1 306 . 1 1 67 67 PHE N N 15 120.206 1.036 . 1 . . . . 67 F N . 15563 1 307 . 1 1 68 68 ASN H H 1 8.311 0.000 . 1 . . . . 68 N HN . 15563 1 308 . 1 1 68 68 ASN C C 13 172.603 0.674 . 1 . . . . 68 N CO . 15563 1 309 . 1 1 68 68 ASN CA C 13 50.227 0.000 . 1 . . . . 68 N CA . 15563 1 310 . 1 1 68 68 ASN CB C 13 36.285 0.000 . 1 . . . . 68 N CB . 15563 1 311 . 1 1 68 68 ASN N N 15 122.497 0.014 . 1 . . . . 68 N N . 15563 1 312 . 1 1 69 69 SER H H 1 8.362 0.000 . 1 . . . . 69 S HN . 15563 1 313 . 1 1 69 69 SER C C 13 172.021 0.005 . 1 . . . . 69 S CO . 15563 1 314 . 1 1 69 69 SER CA C 13 55.992 0.000 . 1 . . . . 69 S CA . 15563 1 315 . 1 1 69 69 SER CB C 13 60.997 0.000 . 1 . . . . 69 S CB . 15563 1 316 . 1 1 69 69 SER N N 15 116.799 0.016 . 1 . . . . 69 S N . 15563 1 317 . 1 1 70 70 SER H H 1 8.408 0.000 . 1 . . . . 70 S HN . 15563 1 318 . 1 1 70 70 SER C C 13 171.531 0.036 . 1 . . . . 70 S CO . 15563 1 319 . 1 1 70 70 SER CA C 13 55.977 0.000 . 1 . . . . 70 S CA . 15563 1 320 . 1 1 70 70 SER CB C 13 60.991 0.000 . 1 . . . . 70 S CB . 15563 1 321 . 1 1 70 70 SER N N 15 117.324 0.073 . 1 . . . . 70 S N . 15563 1 322 . 1 1 71 71 ASP H H 1 8.289 0.000 . 1 . . . . 71 D HN . 15563 1 323 . 1 1 71 71 ASP C C 13 173.493 0.003 . 1 . . . . 71 D CO . 15563 1 324 . 1 1 71 71 ASP CA C 13 51.654 0.000 . 1 . . . . 71 D CA . 15563 1 325 . 1 1 71 71 ASP CB C 13 37.935 0.000 . 1 . . . . 71 D CB . 15563 1 326 . 1 1 71 71 ASP N N 15 121.799 0.037 . 1 . . . . 71 D N . 15563 1 327 . 1 1 72 72 THR H H 1 8.102 0.000 . 1 . . . . 72 T HN . 15563 1 328 . 1 1 72 72 THR C C 13 171.862 0.056 . 1 . . . . 72 T CO . 15563 1 329 . 1 1 72 72 THR CA C 13 59.402 0.000 . 1 . . . . 72 T CA . 15563 1 330 . 1 1 72 72 THR CB C 13 67.031 0.000 . 1 . . . . 72 T CB . 15563 1 331 . 1 1 72 72 THR N N 15 114.196 0.039 . 1 . . . . 72 T N . 15563 1 332 . 1 1 73 73 VAL H H 1 8.189 0.000 . 1 . . . . 73 V HN . 15563 1 333 . 1 1 73 73 VAL C C 13 173.568 0.054 . 1 . . . . 73 V CO . 15563 1 334 . 1 1 73 73 VAL CA C 13 59.881 0.000 . 1 . . . . 73 V CA . 15563 1 335 . 1 1 73 73 VAL CB C 13 29.940 0.000 . 1 . . . . 73 V CB . 15563 1 336 . 1 1 73 73 VAL N N 15 122.576 0.043 . 1 . . . . 73 V N . 15563 1 337 . 1 1 74 74 THR H H 1 8.273 0.000 . 1 . . . . 74 T HN . 15563 1 338 . 1 1 74 74 THR C C 13 171.509 0.044 . 1 . . . . 74 T CO . 15563 1 339 . 1 1 74 74 THR CA C 13 59.081 0.000 . 1 . . . . 74 T CA . 15563 1 340 . 1 1 74 74 THR CB C 13 66.994 0.000 . 1 . . . . 74 T CB . 15563 1 341 . 1 1 74 74 THR N N 15 117.645 0.096 . 1 . . . . 74 T N . 15563 1 342 . 1 1 75 75 SER H H 1 8.311 0.000 . 1 . . . . 75 S HN . 15563 1 343 . 1 1 75 75 SER C C 13 170.110 0.407 . 1 . . . . 75 S CO . 15563 1 344 . 1 1 75 75 SER CA C 13 53.714 0.000 . 1 . . . . 75 S CA . 15563 1 345 . 1 1 75 75 SER CB C 13 60.616 0.000 . 1 . . . . 75 S CB . 15563 1 346 . 1 1 75 75 SER N N 15 119.406 0.042 . 1 . . . . 75 S N . 15563 1 347 . 1 1 76 76 PRO C C 13 174.219 0.052 . 1 . . . . 76 P CO . 15563 1 348 . 1 1 76 76 PRO CA C 13 60.751 0.000 . 1 . . . . 76 P CA . 15563 1 349 . 1 1 76 76 PRO CB C 13 29.204 0.000 . 1 . . . . 76 P CB . 15563 1 350 . 1 1 76 76 PRO N N 15 137.786 0.020 . 1 . . . . 76 P N . 15563 1 351 . 1 1 77 77 GLN H H 1 8.444 0.000 . 1 . . . . 77 Q HN . 15563 1 352 . 1 1 77 77 GLN C C 13 173.223 0.073 . 1 . . . . 77 Q CO . 15563 1 353 . 1 1 77 77 GLN CA C 13 53.203 0.000 . 1 . . . . 77 Q CA . 15563 1 354 . 1 1 77 77 GLN CB C 13 26.557 0.000 . 1 . . . . 77 Q CB . 15563 1 355 . 1 1 77 77 GLN N N 15 120.091 0.032 . 1 . . . . 77 Q N . 15563 1 356 . 1 1 78 78 ARG H H 1 8.340 0.000 . 1 . . . . 78 R HN . 15563 1 357 . 1 1 78 78 ARG C C 13 172.860 0.049 . 1 . . . . 78 R CO . 15563 1 358 . 1 1 78 78 ARG CA C 13 53.159 0.000 . 1 . . . . 78 R CA . 15563 1 359 . 1 1 78 78 ARG CB C 13 28.068 0.000 . 1 . . . . 78 R CB . 15563 1 360 . 1 1 78 78 ARG N N 15 122.386 0.032 . 1 . . . . 78 R N . 15563 1 361 . 1 1 79 79 ALA H H 1 8.359 0.000 . 1 . . . . 79 A HN . 15563 1 362 . 1 1 79 79 ALA C C 13 174.864 0.044 . 1 . . . . 79 A CO . 15563 1 363 . 1 1 79 79 ALA CA C 13 49.605 0.000 . 1 . . . . 79 A CA . 15563 1 364 . 1 1 79 79 ALA CB C 13 16.843 0.000 . 1 . . . . 79 A CB . 15563 1 365 . 1 1 79 79 ALA N N 15 125.329 0.016 . 1 . . . . 79 A N . 15563 1 366 . 1 1 80 80 GLY H H 1 8.226 0.000 . 1 . . . . 80 G HN . 15563 1 367 . 1 1 80 80 GLY C C 13 169.148 0.046 . 1 . . . . 80 G CO . 15563 1 368 . 1 1 80 80 GLY CA C 13 41.765 0.000 . 1 . . . . 80 G CA . 15563 1 369 . 1 1 80 80 GLY N N 15 108.433 0.017 . 1 . . . . 80 G N . 15563 1 370 . 1 1 81 81 PRO C C 13 174.539 0.003 . 1 . . . . 81 P CO . 15563 1 371 . 1 1 81 81 PRO CA C 13 60.568 0.000 . 1 . . . . 81 P CA . 15563 1 372 . 1 1 81 81 PRO CB C 13 29.327 0.000 . 1 . . . . 81 P CB . 15563 1 373 . 1 1 81 81 PRO N N 15 133.859 0.013 . 1 . . . . 81 P N . 15563 1 374 . 1 1 82 82 LEU H H 1 8.382 0.000 . 1 . . . . 82 L HN . 15563 1 375 . 1 1 82 82 LEU C C 13 174.596 0.035 . 1 . . . . 82 L CO . 15563 1 376 . 1 1 82 82 LEU CA C 13 52.366 0.000 . 1 . . . . 82 L CA . 15563 1 377 . 1 1 82 82 LEU CB C 13 39.266 0.000 . 1 . . . . 82 L CB . 15563 1 378 . 1 1 82 82 LEU N N 15 121.611 0.019 . 1 . . . . 82 L N . 15563 1 379 . 1 1 83 83 ALA H H 1 8.231 0.000 . 1 . . . . 83 A HN . 15563 1 380 . 1 1 83 83 ALA C C 13 175.325 0.038 . 1 . . . . 83 A CO . 15563 1 381 . 1 1 83 83 ALA CA C 13 49.963 0.000 . 1 . . . . 83 A CA . 15563 1 382 . 1 1 83 83 ALA CB C 13 16.254 0.000 . 1 . . . . 83 A CB . 15563 1 383 . 1 1 83 83 ALA N N 15 124.589 0.042 . 1 . . . . 83 A N . 15563 1 384 . 1 1 84 84 GLY H H 1 8.319 0.000 . 1 . . . . 84 G HN . 15563 1 385 . 1 1 84 84 GLY C C 13 171.988 0.041 . 1 . . . . 84 G CO . 15563 1 386 . 1 1 84 84 GLY CA C 13 42.555 0.000 . 1 . . . . 84 G CA . 15563 1 387 . 1 1 84 84 GLY N N 15 108.022 0.017 . 1 . . . . 84 G N . 15563 1 388 . 1 1 85 85 GLY H H 1 8.259 0.000 . 1 . . . . 85 G HN . 15563 1 389 . 1 1 85 85 GLY C C 13 171.563 0.044 . 1 . . . . 85 G CO . 15563 1 390 . 1 1 85 85 GLY CA C 13 42.461 0.000 . 1 . . . . 85 G CA . 15563 1 391 . 1 1 85 85 GLY N N 15 108.488 0.050 . 1 . . . . 85 G N . 15563 1 392 . 1 1 86 86 SER H H 1 8.291 0.000 . 1 . . . . 86 S HN . 15563 1 393 . 1 1 86 86 SER C C 13 171.813 0.039 . 1 . . . . 86 S CO . 15563 1 394 . 1 1 86 86 SER CA C 13 55.695 0.000 . 1 . . . . 86 S CA . 15563 1 395 . 1 1 86 86 SER CB C 13 61.130 0.000 . 1 . . . . 86 S CB . 15563 1 396 . 1 1 86 86 SER N N 15 115.466 0.021 . 1 . . . . 86 S N . 15563 1 397 . 1 1 87 87 ALA H H 1 8.366 0.000 . 1 . . . . 87 A HN . 15563 1 398 . 1 1 87 87 ALA C C 13 174.685 0.039 . 1 . . . . 87 A CO . 15563 1 399 . 1 1 87 87 ALA CA C 13 50.072 0.000 . 1 . . . . 87 A CA . 15563 1 400 . 1 1 87 87 ALA CB C 13 16.099 0.000 . 1 . . . . 87 A CB . 15563 1 401 . 1 1 87 87 ALA N N 15 125.288 0.008 . 1 . . . . 87 A N . 15563 1 402 . 1 1 88 88 TRP H H 1 7.929 0.000 . 1 . . . . 88 W HN . 15563 1 403 . 1 1 88 88 TRP C C 13 173.340 0.033 . 1 . . . . 88 W CO . 15563 1 404 . 1 1 88 88 TRP CA C 13 54.356 0.000 . 1 . . . . 88 W CA . 15563 1 405 . 1 1 88 88 TRP CB C 13 26.641 0.000 . 1 . . . . 88 W CB . 15563 1 406 . 1 1 88 88 TRP N N 15 118.862 0.073 . 1 . . . . 88 W N . 15563 1 407 . 1 1 89 89 SER H H 1 7.911 0.000 . 1 . . . . 89 S HN . 15563 1 408 . 1 1 89 89 SER C C 13 170.688 0.039 . 1 . . . . 89 S CO . 15563 1 409 . 1 1 89 89 SER CA C 13 55.413 0.000 . 1 . . . . 89 S CA . 15563 1 410 . 1 1 89 89 SER CB C 13 61.022 0.000 . 1 . . . . 89 S CB . 15563 1 411 . 1 1 89 89 SER N N 15 116.824 0.012 . 1 . . . . 89 S N . 15563 1 412 . 1 1 90 90 HIS H H 1 8.192 0.000 . 1 . . . . 90 H HN . 15563 1 413 . 1 1 90 90 HIS C C 13 169.287 0.035 . 1 . . . . 90 H CO . 15563 1 414 . 1 1 90 90 HIS CA C 13 50.547 0.000 . 1 . . . . 90 H CA . 15563 1 415 . 1 1 90 90 HIS CB C 13 25.709 0.000 . 1 . . . . 90 H CB . 15563 1 416 . 1 1 90 90 HIS N N 15 120.097 0.021 . 1 . . . . 90 H N . 15563 1 417 . 1 1 91 91 PRO C C 13 173.940 0.040 . 1 . . . . 91 P CO . 15563 1 418 . 1 1 91 91 PRO CA C 13 60.547 0.000 . 1 . . . . 91 P CA . 15563 1 419 . 1 1 91 91 PRO CB C 13 29.322 0.000 . 1 . . . . 91 P CB . 15563 1 420 . 1 1 91 91 PRO N N 15 137.024 0.037 . 1 . . . . 91 P N . 15563 1 421 . 1 1 92 92 GLN H H 1 8.558 0.000 . 1 . . . . 92 Q HN . 15563 1 422 . 1 1 92 92 GLN C C 13 172.763 0.034 . 1 . . . . 92 Q CO . 15563 1 423 . 1 1 92 92 GLN CA C 13 53.323 0.000 . 1 . . . . 92 Q CA . 15563 1 424 . 1 1 92 92 GLN CB C 13 26.675 0.000 . 1 . . . . 92 Q CB . 15563 1 425 . 1 1 92 92 GLN N N 15 120.852 0.058 . 1 . . . . 92 Q N . 15563 1 426 . 1 1 93 93 PHE H H 1 8.234 0.000 . 1 . . . . 93 F HN . 15563 1 427 . 1 1 93 93 PHE C C 13 172.641 0.104 . 1 . . . . 93 F CO . 15563 1 428 . 1 1 93 93 PHE CA C 13 55.123 0.000 . 1 . . . . 93 F CA . 15563 1 429 . 1 1 93 93 PHE CB C 13 36.878 0.000 . 1 . . . . 93 F CB . 15563 1 430 . 1 1 93 93 PHE N N 15 120.239 0.024 . 1 . . . . 93 F N . 15563 1 431 . 1 1 94 94 GLU H H 1 8.504 0.000 . 1 . . . . 94 E HN . 15563 1 432 . 1 1 94 94 GLU C C 13 172.235 0.007 . 1 . . . . 94 E CO . 15563 1 433 . 1 1 94 94 GLU CA C 13 53.533 0.000 . 1 . . . . 94 E CA . 15563 1 434 . 1 1 94 94 GLU CB C 13 27.461 0.000 . 1 . . . . 94 E CB . 15563 1 435 . 1 1 94 94 GLU N N 15 120.858 0.068 . 1 . . . . 94 E N . 15563 1 436 . 1 1 95 95 LYS H H 1 7.980 0.000 . 1 . . . . 95 K HN . 15563 1 437 . 1 1 95 95 LYS N N 15 126.963 0.020 . 1 . . . . 95 K N . 15563 1 stop_ save_