data_19672 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19672 _Entry.Title ; NMR Characterization of the Near Native and Unfolded States of the PTB Domain of Dok1: Alternate Conformations and Residual Clusters ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-12 _Entry.Accession_date 2013-12-12 _Entry.Last_release_date 2014-04-11 _Entry.Original_release_date 2014-04-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Sebanti Gupta . . . 19672 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19672 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 95 19672 '15N chemical shifts' 86 19672 '1H chemical shifts' 181 19672 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-04-11 2013-12-12 original author . 19672 stop_ save_ ############### # Citations # ############### save_citation_Dok1_PTB_domain _Citation.Sf_category citations _Citation.Sf_framecode citation_Dok1_PTB_domain _Citation.Entry_ID 19672 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24587391 _Citation.Full_citation . _Citation.Title 'NMR characterization of the near native and unfolded states of the PTB domain of Dok1: alternate conformations and residual clusters.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 9 _Citation.Journal_issue 2 _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 e90557 _Citation.Page_last e90557 _Citation.Year 2014 _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 Sebanti Gupta . . . 19672 1 2 Surajit Bhattacharjya . . . 19672 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 19672 _Assembly.ID 1 _Assembly.Name 'Dok1 PTB domain monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 'Dok1 PTB domain monomer' 1 $Dok1_PTB_domain A . yes denatured no no . . . 19672 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dok1_PTB_domain _Entity.Sf_category entity _Entity.Sf_framecode Dok1_PTB_domain _Entity.Entry_ID 19672 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dok1_PTB_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WVTVQRTEAAERCGLHGSYV LRVEAERLTLLTVGAQSQIL EPLLSWPYTLLRRYGRDKVM FSFEAGRRCPSGPGTFTFQT AQGNDIFQAVETAIHRQKAQ G ; _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 101 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _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 2015-11-25 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 BMRB 15551 . Dok1 . . . . . 100.00 108 99.01 99.01 6.23e-65 . . . . 19672 1 2 no PDB 2V76 . "Crystal Structure Of The Human Dok1 Ptb Domain" . . . . . 100.00 107 100.00 100.00 8.31e-67 . . . . 19672 1 3 no DBJ BAD96603 . "docking protein 1 variant [Homo sapiens]" . . . . . 100.00 481 100.00 100.00 2.44e-63 . . . . 19672 1 4 no DBJ BAG51595 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 481 100.00 100.00 2.49e-63 . . . . 19672 1 5 no DBJ BAG58893 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 470 100.00 100.00 1.30e-63 . . . . 19672 1 6 no DBJ BAJ17765 . "docking protein 1, 62kDa [synthetic construct]" . . . . . 100.00 481 100.00 100.00 2.39e-63 . . . . 19672 1 7 no GB AAB88182 . "similar to GAP binding protein p62do [Homo sapiens]" . . . . . 100.00 509 100.00 100.00 3.60e-63 . . . . 19672 1 8 no GB AAC51127 . "GAP binding protein p62dok [Homo sapiens]" . . . . . 100.00 481 100.00 100.00 2.39e-63 . . . . 19672 1 9 no GB AAI14441 . "Docking protein 1, 62kDa (downstream of tyrosine kinase 1) [Homo sapiens]" . . . . . 100.00 481 100.00 100.00 2.39e-63 . . . . 19672 1 10 no GB AAX93224 . "unknown [Homo sapiens]" . . . . . 100.00 481 100.00 100.00 2.39e-63 . . . . 19672 1 11 no GB AIC48651 . "DOK1, partial [synthetic construct]" . . . . . 100.00 481 100.00 100.00 2.39e-63 . . . . 19672 1 12 no REF NP_001184189 . "docking protein 1 isoform 2 [Homo sapiens]" . . . . . 100.00 342 100.00 100.00 5.34e-65 . . . . 19672 1 13 no REF NP_001372 . "docking protein 1 isoform 1 [Homo sapiens]" . . . . . 100.00 481 100.00 100.00 2.39e-63 . . . . 19672 1 14 no REF XP_001111248 . "PREDICTED: docking protein 1 isoform 2 [Macaca mulatta]" . . . . . 100.00 475 98.02 99.01 1.76e-62 . . . . 19672 1 15 no REF XP_001161802 . "PREDICTED: docking protein 1 isoform X1 [Pan troglodytes]" . . . . . 100.00 481 100.00 100.00 2.17e-63 . . . . 19672 1 16 no REF XP_002757635 . "PREDICTED: docking protein 1 isoform X1 [Callithrix jacchus]" . . . . . 100.00 478 98.02 99.01 2.47e-62 . . . . 19672 1 17 no SP Q99704 . "RecName: Full=Docking protein 1; AltName: Full=Downstream of tyrosine kinase 1; AltName: Full=p62(dok); AltName: Full=pp62" . . . . . 100.00 481 100.00 100.00 2.39e-63 . . . . 19672 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 1 TRP . 19672 1 2 2 VAL . 19672 1 3 3 THR . 19672 1 4 4 VAL . 19672 1 5 5 GLN . 19672 1 6 6 ARG . 19672 1 7 7 THR . 19672 1 8 8 GLU . 19672 1 9 9 ALA . 19672 1 10 10 ALA . 19672 1 11 11 GLU . 19672 1 12 12 ARG . 19672 1 13 13 CYS . 19672 1 14 14 GLY . 19672 1 15 15 LEU . 19672 1 16 16 HIS . 19672 1 17 17 GLY . 19672 1 18 18 SER . 19672 1 19 19 TYR . 19672 1 20 20 VAL . 19672 1 21 21 LEU . 19672 1 22 22 ARG . 19672 1 23 23 VAL . 19672 1 24 24 GLU . 19672 1 25 25 ALA . 19672 1 26 26 GLU . 19672 1 27 27 ARG . 19672 1 28 28 LEU . 19672 1 29 29 THR . 19672 1 30 30 LEU . 19672 1 31 31 LEU . 19672 1 32 32 THR . 19672 1 33 33 VAL . 19672 1 34 34 GLY . 19672 1 35 35 ALA . 19672 1 36 36 GLN . 19672 1 37 37 SER . 19672 1 38 38 GLN . 19672 1 39 39 ILE . 19672 1 40 40 LEU . 19672 1 41 41 GLU . 19672 1 42 42 PRO . 19672 1 43 43 LEU . 19672 1 44 44 LEU . 19672 1 45 45 SER . 19672 1 46 46 TRP . 19672 1 47 47 PRO . 19672 1 48 48 TYR . 19672 1 49 49 THR . 19672 1 50 50 LEU . 19672 1 51 51 LEU . 19672 1 52 52 ARG . 19672 1 53 53 ARG . 19672 1 54 54 TYR . 19672 1 55 55 GLY . 19672 1 56 56 ARG . 19672 1 57 57 ASP . 19672 1 58 58 LYS . 19672 1 59 59 VAL . 19672 1 60 60 MET . 19672 1 61 61 PHE . 19672 1 62 62 SER . 19672 1 63 63 PHE . 19672 1 64 64 GLU . 19672 1 65 65 ALA . 19672 1 66 66 GLY . 19672 1 67 67 ARG . 19672 1 68 68 ARG . 19672 1 69 69 CYS . 19672 1 70 70 PRO . 19672 1 71 71 SER . 19672 1 72 72 GLY . 19672 1 73 73 PRO . 19672 1 74 74 GLY . 19672 1 75 75 THR . 19672 1 76 76 PHE . 19672 1 77 77 THR . 19672 1 78 78 PHE . 19672 1 79 79 GLN . 19672 1 80 80 THR . 19672 1 81 81 ALA . 19672 1 82 82 GLN . 19672 1 83 83 GLY . 19672 1 84 84 ASN . 19672 1 85 85 ASP . 19672 1 86 86 ILE . 19672 1 87 87 PHE . 19672 1 88 88 GLN . 19672 1 89 89 ALA . 19672 1 90 90 VAL . 19672 1 91 91 GLU . 19672 1 92 92 THR . 19672 1 93 93 ALA . 19672 1 94 94 ILE . 19672 1 95 95 HIS . 19672 1 96 96 ARG . 19672 1 97 97 GLN . 19672 1 98 98 LYS . 19672 1 99 99 ALA . 19672 1 100 100 GLN . 19672 1 101 101 GLY . 19672 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 . TRP 1 1 19672 1 . VAL 2 2 19672 1 . THR 3 3 19672 1 . VAL 4 4 19672 1 . GLN 5 5 19672 1 . ARG 6 6 19672 1 . THR 7 7 19672 1 . GLU 8 8 19672 1 . ALA 9 9 19672 1 . ALA 10 10 19672 1 . GLU 11 11 19672 1 . ARG 12 12 19672 1 . CYS 13 13 19672 1 . GLY 14 14 19672 1 . LEU 15 15 19672 1 . HIS 16 16 19672 1 . GLY 17 17 19672 1 . SER 18 18 19672 1 . TYR 19 19 19672 1 . VAL 20 20 19672 1 . LEU 21 21 19672 1 . ARG 22 22 19672 1 . VAL 23 23 19672 1 . GLU 24 24 19672 1 . ALA 25 25 19672 1 . GLU 26 26 19672 1 . ARG 27 27 19672 1 . LEU 28 28 19672 1 . THR 29 29 19672 1 . LEU 30 30 19672 1 . LEU 31 31 19672 1 . THR 32 32 19672 1 . VAL 33 33 19672 1 . GLY 34 34 19672 1 . ALA 35 35 19672 1 . GLN 36 36 19672 1 . SER 37 37 19672 1 . GLN 38 38 19672 1 . ILE 39 39 19672 1 . LEU 40 40 19672 1 . GLU 41 41 19672 1 . PRO 42 42 19672 1 . LEU 43 43 19672 1 . LEU 44 44 19672 1 . SER 45 45 19672 1 . TRP 46 46 19672 1 . PRO 47 47 19672 1 . TYR 48 48 19672 1 . THR 49 49 19672 1 . LEU 50 50 19672 1 . LEU 51 51 19672 1 . ARG 52 52 19672 1 . ARG 53 53 19672 1 . TYR 54 54 19672 1 . GLY 55 55 19672 1 . ARG 56 56 19672 1 . ASP 57 57 19672 1 . LYS 58 58 19672 1 . VAL 59 59 19672 1 . MET 60 60 19672 1 . PHE 61 61 19672 1 . SER 62 62 19672 1 . PHE 63 63 19672 1 . GLU 64 64 19672 1 . ALA 65 65 19672 1 . GLY 66 66 19672 1 . ARG 67 67 19672 1 . ARG 68 68 19672 1 . CYS 69 69 19672 1 . PRO 70 70 19672 1 . SER 71 71 19672 1 . GLY 72 72 19672 1 . PRO 73 73 19672 1 . GLY 74 74 19672 1 . THR 75 75 19672 1 . PHE 76 76 19672 1 . THR 77 77 19672 1 . PHE 78 78 19672 1 . GLN 79 79 19672 1 . THR 80 80 19672 1 . ALA 81 81 19672 1 . GLN 82 82 19672 1 . GLY 83 83 19672 1 . ASN 84 84 19672 1 . ASP 85 85 19672 1 . ILE 86 86 19672 1 . PHE 87 87 19672 1 . GLN 88 88 19672 1 . ALA 89 89 19672 1 . VAL 90 90 19672 1 . GLU 91 91 19672 1 . THR 92 92 19672 1 . ALA 93 93 19672 1 . ILE 94 94 19672 1 . HIS 95 95 19672 1 . ARG 96 96 19672 1 . GLN 97 97 19672 1 . LYS 98 98 19672 1 . ALA 99 99 19672 1 . GLN 100 100 19672 1 . GLY 101 101 19672 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 19672 _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 $Dok1_PTB_domain . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19672 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 19672 _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 $Dok1_PTB_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET14b . . . . . . 19672 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19672 _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 'Dok1 PTB domain' '[U-13C; U-15N]' . . 1 $Dok1_PTB_domain . . . 0.4 0.6 mM . . . . 19672 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19672 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19672 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 19672 _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 pH 6.0 . pH 19672 1 pressure 1 . atm 19672 1 temperature 298 . K 19672 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19672 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19672 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19672 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 19672 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19672 _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 DRX . 600 . . . 19672 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 19672 _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 HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19672 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19672 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19672 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19672 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19672 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19672 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19672 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 19672 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 19672 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 19672 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19672 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 19672 _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 '3D HNCA' . . . 19672 1 5 '2D 1H-15N HSQC' . . . 19672 1 6 '3D 1H-15N NOESY' . . . 19672 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 TRP H H 1 8.557 0.03 . 1 . . . . 1 TRP H . 19672 1 2 . 1 1 1 1 TRP HA H 1 4.670 0.01 . 1 . . . . 1 TRP HA . 19672 1 3 . 1 1 1 1 TRP CA C 13 56.03 0.03 . 1 . . . . 1 TRP CA . 19672 1 4 . 1 1 1 1 TRP N N 15 123.64 0.2 . 1 . . . . 1 TRP N . 19672 1 5 . 1 1 2 2 VAL H H 1 8.443 0.02 . 1 . . . . 2 VAL H . 19672 1 6 . 1 1 2 2 VAL HA H 1 4.460 0.001 . 1 . . . . 2 VAL HA . 19672 1 7 . 1 1 2 2 VAL CA C 13 62.44 0.00 . 1 . . . . 2 VAL CA . 19672 1 8 . 1 1 2 2 VAL N N 15 123.95 0.03 . 1 . . . . 2 VAL N . 19672 1 9 . 1 1 3 3 THR H H 1 8.529 0.002 . 1 . . . . 3 THR H . 19672 1 10 . 1 1 3 3 THR HA H 1 4.223 0.04 . 1 . . . . 3 THR HA . 19672 1 11 . 1 1 3 3 THR CA C 13 62.39 0.013 . 1 . . . . 3 THR CA . 19672 1 12 . 1 1 3 3 THR N N 15 125.904 0.013 . 1 . . . . 3 THR N . 19672 1 13 . 1 1 4 4 VAL H H 1 8.323 0.035 . 1 . . . . 4 VAL H . 19672 1 14 . 1 1 4 4 VAL HA H 1 4.08 0.000 . 1 . . . . 4 VAL HA . 19672 1 15 . 1 1 4 4 VAL CA C 13 62.41 0.030 . 1 . . . . 4 VAL CA . 19672 1 16 . 1 1 4 4 VAL N N 15 123.52 0.3 . 1 . . . . 4 VAL N . 19672 1 17 . 1 1 5 5 GLN H H 1 8.620 0.000 . 1 . . . . 5 GLN H . 19672 1 18 . 1 1 5 5 GLN HA H 1 4.373 0.001 . 1 . . . . 5 GLN HA . 19672 1 19 . 1 1 5 5 GLN CA C 13 55.811 0.000 . 1 . . . . 5 GLN CA . 19672 1 20 . 1 1 5 5 GLN N N 15 126.165 0.003 . 1 . . . . 5 GLN N . 19672 1 21 . 1 1 6 6 ARG CA C 13 54.7 0.127 . 1 . . . . 6 ARG CA . 19672 1 22 . 1 1 7 7 THR H H 1 8.542 0.01 . 1 . . . . 7 THR H . 19672 1 23 . 1 1 7 7 THR HA H 1 4.49 0.000 . 1 . . . . 7 THR HA . 19672 1 24 . 1 1 7 7 THR CA C 13 62.93 0.010 . 1 . . . . 7 THR CA . 19672 1 25 . 1 1 7 7 THR N N 15 117.54 0.02 . 1 . . . . 7 THR N . 19672 1 26 . 1 1 8 8 GLU H H 1 8.670 0.031 . 1 . . . . 8 GLU H . 19672 1 27 . 1 1 8 8 GLU HA H 1 4.4 0.000 . 1 . . . . 8 GLU HA . 19672 1 28 . 1 1 8 8 GLU CA C 13 56.48 0.054 . 1 . . . . 8 GLU CA . 19672 1 29 . 1 1 8 8 GLU N N 15 124.94 0.270 . 1 . . . . 8 GLU N . 19672 1 30 . 1 1 9 9 ALA H H 1 8.472 0.03 . 1 . . . . 9 ALA H . 19672 1 31 . 1 1 9 9 ALA HA H 1 4.37 0.000 . 1 . . . . 9 ALA HA . 19672 1 32 . 1 1 9 9 ALA CA C 13 52.62 0.007 . 1 . . . . 9 ALA CA . 19672 1 33 . 1 1 9 9 ALA N N 15 126.5 0.4 . 1 . . . . 9 ALA N . 19672 1 34 . 1 1 10 10 ALA H H 1 8.360 0.040 . 1 . . . . 10 ALA H . 19672 1 35 . 1 1 10 10 ALA HA H 1 4.35 0.000 . 1 . . . . 10 ALA HA . 19672 1 36 . 1 1 10 10 ALA CA C 13 52.64 0.035 . 1 . . . . 10 ALA CA . 19672 1 37 . 1 1 10 10 ALA N N 15 124.64 0.310 . 1 . . . . 10 ALA N . 19672 1 38 . 1 1 11 11 GLU H H 1 8.570 0.024 . 1 . . . . 11 GLU H . 19672 1 39 . 1 1 11 11 GLU HA H 1 4.38 0.000 . 1 . . . . 11 GLU HA . 19672 1 40 . 1 1 11 11 GLU CA C 13 56.05 0.024 . 1 . . . . 11 GLU CA . 19672 1 41 . 1 1 11 11 GLU N N 15 120.8 0.42 . 1 . . . . 11 GLU N . 19672 1 42 . 1 1 12 12 ARG H H 1 8.615 0.037 . 1 . . . . 12 ARG H . 19672 1 43 . 1 1 12 12 ARG HA H 1 4.45 0.000 . 1 . . . . 12 ARG HA . 19672 1 44 . 1 1 12 12 ARG CA C 13 56.09 0.015 . 1 . . . . 12 ARG CA . 19672 1 45 . 1 1 12 12 ARG N N 15 124.0 0.135 . 1 . . . . 12 ARG N . 19672 1 46 . 1 1 13 13 CYS H H 1 8.570 0.024 . 1 . . . . 13 CYS H . 19672 1 47 . 1 1 13 13 CYS HA H 1 4.38 0.000 . 1 . . . . 13 CYS HA . 19672 1 48 . 1 1 13 13 CYS CA C 13 56.03 0.07 . 1 . . . . 13 CYS CA . 19672 1 49 . 1 1 13 13 CYS N N 15 120.8 0.42 . 1 . . . . 13 CYS N . 19672 1 50 . 1 1 14 14 GLY H H 1 8.489 0.04 . 1 . . . . 14 GLY H . 19672 1 51 . 1 1 14 14 GLY HA2 H 1 4.02 0.15 . 1 . . . . 14 GLY HA2 . 19672 1 52 . 1 1 14 14 GLY HA3 H 1 4.02 0.15 . 1 . . . . 14 GLY HA3 . 19672 1 53 . 1 1 14 14 GLY CA C 13 45.37 0.05 . 1 . . . . 14 GLY CA . 19672 1 54 . 1 1 14 14 GLY N N 15 111.2 0.22 . 1 . . . . 14 GLY N . 19672 1 55 . 1 1 15 15 LEU H H 1 8.220 0.03 . 1 . . . . 15 LEU H . 19672 1 56 . 1 1 15 15 LEU HA H 1 4.38 0.000 . 1 . . . . 15 LEU HA . 19672 1 57 . 1 1 15 15 LEU CA C 13 55.13 0.000 . 1 . . . . 15 LEU CA . 19672 1 58 . 1 1 15 15 LEU N N 15 123.09 0.3 . 1 . . . . 15 LEU N . 19672 1 59 . 1 1 17 17 GLY H H 1 8.609 0.03 . 1 . . . . 17 GLY H . 19672 1 60 . 1 1 17 17 GLY HA2 H 1 4.06 0.000 . 1 . . . . 17 GLY HA2 . 19672 1 61 . 1 1 17 17 GLY HA3 H 1 4.06 0.000 . 1 . . . . 17 GLY HA3 . 19672 1 62 . 1 1 17 17 GLY CA C 13 45.24 0.03 . 1 . . . . 17 GLY CA . 19672 1 63 . 1 1 17 17 GLY N N 15 111.75 0.37 . 1 . . . . 17 GLY N . 19672 1 64 . 1 1 18 18 SER H H 1 8.358 0.029 . 1 . . . . 18 SER H . 19672 1 65 . 1 1 18 18 SER HA H 1 4.48 0.005 . 1 . . . . 18 SER HA . 19672 1 66 . 1 1 18 18 SER CA C 13 58.46 0.008 . 1 . . . . 18 SER CA . 19672 1 67 . 1 1 18 18 SER N N 15 116.987 0.44 . 1 . . . . 18 SER N . 19672 1 68 . 1 1 19 19 TYR H H 1 8.696 0.004 . 1 . . . . 19 TYR H . 19672 1 69 . 1 1 19 19 TYR HA H 1 4.59 0.000 . 1 . . . . 19 TYR HA . 19672 1 70 . 1 1 19 19 TYR CA C 13 58.44 0.034 . 1 . . . . 19 TYR CA . 19672 1 71 . 1 1 19 19 TYR N N 15 119.708 0.374 . 1 . . . . 19 TYR N . 19672 1 72 . 1 1 20 20 VAL H H 1 7.994 0.029 . 1 . . . . 20 VAL H . 19672 1 73 . 1 1 20 20 VAL HA H 1 4.02 0.000 . 1 . . . . 20 VAL HA . 19672 1 74 . 1 1 20 20 VAL CA C 13 61.69 0.000 . 1 . . . . 20 VAL CA . 19672 1 75 . 1 1 20 20 VAL N N 15 115.165 0.224 . 1 . . . . 20 VAL N . 19672 1 76 . 1 1 23 23 VAL CA C 13 63.15 0.080 . 1 . . . . 23 VAL CA . 19672 1 77 . 1 1 24 24 GLU H H 1 8.647 0.038 . 1 . . . . 24 GLU H . 19672 1 78 . 1 1 24 24 GLU HA H 1 4.45 0.000 . 1 . . . . 24 GLU HA . 19672 1 79 . 1 1 24 24 GLU CA C 13 56.56 0.04 . 1 . . . . 24 GLU CA . 19672 1 80 . 1 1 24 24 GLU N N 15 123.68 0.43 . 1 . . . . 24 GLU N . 19672 1 81 . 1 1 25 25 ALA H H 1 8.435 0.042 . 1 . . . . 25 ALA H . 19672 1 82 . 1 1 25 25 ALA HA H 1 4.37 0.000 . 1 . . . . 25 ALA HA . 19672 1 83 . 1 1 25 25 ALA CA C 13 52.72 0.002 . 1 . . . . 25 ALA CA . 19672 1 84 . 1 1 25 25 ALA N N 15 126.4 0.31 . 1 . . . . 25 ALA N . 19672 1 85 . 1 1 26 26 GLU H H 1 8.57 0.035 . 1 . . . . 26 GLU H . 19672 1 86 . 1 1 26 26 GLU HA H 1 4.38 0.000 . 1 . . . . 26 GLU HA . 19672 1 87 . 1 1 26 26 GLU CA C 13 56.05 0.023 . 1 . . . . 26 GLU CA . 19672 1 88 . 1 1 26 26 GLU N N 15 120.8 0.27 . 1 . . . . 26 GLU N . 19672 1 89 . 1 1 27 27 ARG H H 1 8.615 0.031 . 1 . . . . 27 ARG H . 19672 1 90 . 1 1 27 27 ARG HA H 1 4.45 0.000 . 1 . . . . 27 ARG HA . 19672 1 91 . 1 1 27 27 ARG CA C 13 56.09 0.051 . 1 . . . . 27 ARG CA . 19672 1 92 . 1 1 27 27 ARG N N 15 124.0 0.20 . 1 . . . . 27 ARG N . 19672 1 93 . 1 1 28 28 LEU H H 1 8.496 0.001 . 1 . . . . 28 LEU H . 19672 1 94 . 1 1 28 28 LEU HA H 1 4.42 0.000 . 1 . . . . 28 LEU HA . 19672 1 95 . 1 1 28 28 LEU CA C 13 55.16 0.000 . 1 . . . . 28 LEU CA . 19672 1 96 . 1 1 28 28 LEU N N 15 125.4 0.027 . 1 . . . . 28 LEU N . 19672 1 97 . 1 1 29 29 THR H H 1 8.425 0.038 . 1 . . . . 29 THR H . 19672 1 98 . 1 1 29 29 THR HA H 1 4.48 0.000 . 1 . . . . 29 THR HA . 19672 1 99 . 1 1 29 29 THR CA C 13 62.08 0.023 . 1 . . . . 29 THR CA . 19672 1 100 . 1 1 29 29 THR N N 15 117.9 0.34 . 1 . . . . 29 THR N . 19672 1 101 . 1 1 30 30 LEU H H 1 8.435 0.040 . 1 . . . . 30 LEU H . 19672 1 102 . 1 1 30 30 LEU HA H 1 4.37 0.000 . 1 . . . . 30 LEU HA . 19672 1 103 . 1 1 30 30 LEU CA C 13 55.03 0.08 . 1 . . . . 30 LEU CA . 19672 1 104 . 1 1 30 30 LEU N N 15 126.62 0.032 . 1 . . . . 30 LEU N . 19672 1 105 . 1 1 31 31 LEU H H 1 8.465 0.039 . 1 . . . . 31 LEU H . 19672 1 106 . 1 1 31 31 LEU HA H 1 4.42 0.02 . 1 . . . . 31 LEU HA . 19672 1 107 . 1 1 31 31 LEU CA C 13 55.07 0.000 . 1 . . . . 31 LEU CA . 19672 1 108 . 1 1 31 31 LEU N N 15 124.97 0.38 . 1 . . . . 31 LEU N . 19672 1 109 . 1 1 32 32 THR H H 1 8.358 0.029 . 1 . . . . 32 THR H . 19672 1 110 . 1 1 32 32 THR HA H 1 4.48 0.000 . 1 . . . . 32 THR HA . 19672 1 111 . 1 1 32 32 THR CA C 13 61.72 0.31 . 1 . . . . 32 THR CA . 19672 1 112 . 1 1 32 32 THR N N 15 116.987 0.44 . 1 . . . . 32 THR N . 19672 1 113 . 1 1 33 33 VAL H H 1 8.323 0.036 . 1 . . . . 33 VAL H . 19672 1 114 . 1 1 33 33 VAL HA H 1 4.08 0.000 . 1 . . . . 33 VAL HA . 19672 1 115 . 1 1 33 33 VAL CA C 13 62.41 0.038 . 1 . . . . 33 VAL CA . 19672 1 116 . 1 1 33 33 VAL N N 15 123.52 0.320 . 1 . . . . 33 VAL N . 19672 1 117 . 1 1 34 34 GLY H H 1 8.556 0.037 . 1 . . . . 34 GLY H . 19672 1 118 . 1 1 34 34 GLY HA2 H 1 4.03 0.08 . 1 . . . . 34 GLY HA2 . 19672 1 119 . 1 1 34 34 GLY HA3 H 1 4.03 0.08 . 1 . . . . 34 GLY HA3 . 19672 1 120 . 1 1 34 34 GLY CA C 13 45.17 0.045 . 1 . . . . 34 GLY CA . 19672 1 121 . 1 1 34 34 GLY N N 15 113.76 0.46 . 1 . . . . 34 GLY N . 19672 1 122 . 1 1 35 35 ALA H H 1 8.3 0.038 . 1 . . . . 35 ALA H . 19672 1 123 . 1 1 35 35 ALA HA H 1 4.37 0.000 . 1 . . . . 35 ALA HA . 19672 1 124 . 1 1 35 35 ALA CA C 13 52.72 0.042 . 1 . . . . 35 ALA CA . 19672 1 125 . 1 1 35 35 ALA N N 15 125.04 0.29 . 1 . . . . 35 ALA N . 19672 1 126 . 1 1 36 36 GLN H H 1 8.57 0.037 . 1 . . . . 36 GLN H . 19672 1 127 . 1 1 36 36 GLN HA H 1 4.38 0.000 . 1 . . . . 36 GLN HA . 19672 1 128 . 1 1 36 36 GLN CA C 13 56.05 0.039 . 1 . . . . 36 GLN CA . 19672 1 129 . 1 1 36 36 GLN N N 15 120.8 0.27 . 1 . . . . 36 GLN N . 19672 1 130 . 1 1 37 37 SER H H 1 8.454 0.037 . 1 . . . . 37 SER H . 19672 1 131 . 1 1 37 37 SER HA H 1 4.42 0.000 . 1 . . . . 37 SER HA . 19672 1 132 . 1 1 37 37 SER CA C 13 58.57 0.25 . 1 . . . . 37 SER CA . 19672 1 133 . 1 1 37 37 SER N N 15 118.28 0.26 . 1 . . . . 37 SER N . 19672 1 134 . 1 1 38 38 GLN H H 1 8.557 0.037 . 1 . . . . 38 GLN H . 19672 1 135 . 1 1 38 38 GLN HA H 1 4.46 0.014 . 1 . . . . 38 GLN HA . 19672 1 136 . 1 1 38 38 GLN CA C 13 55.89 0.069 . 1 . . . . 38 GLN CA . 19672 1 137 . 1 1 38 38 GLN N N 15 123.64 0.35 . 1 . . . . 38 GLN N . 19672 1 138 . 1 1 39 39 ILE H H 1 8.383 0.036 . 1 . . . . 39 ILE H . 19672 1 139 . 1 1 39 39 ILE HA H 1 4.16 0.017 . 1 . . . . 39 ILE HA . 19672 1 140 . 1 1 39 39 ILE CA C 13 61.17 0.07 . 1 . . . . 39 ILE CA . 19672 1 141 . 1 1 39 39 ILE N N 15 124.05 0.27 . 1 . . . . 39 ILE N . 19672 1 142 . 1 1 40 40 LEU H H 1 8.491 0.039 . 1 . . . . 40 LEU H . 19672 1 143 . 1 1 40 40 LEU HA H 1 4.47 0.000 . 1 . . . . 40 LEU HA . 19672 1 144 . 1 1 40 40 LEU CA C 13 54.78 0.056 . 1 . . . . 40 LEU CA . 19672 1 145 . 1 1 40 40 LEU N N 15 128.57 0.44 . 1 . . . . 40 LEU N . 19672 1 146 . 1 1 42 42 PRO CA C 13 62.12 0.009 . 1 . . . . 42 PRO CA . 19672 1 147 . 1 1 43 43 LEU H H 1 8.418 0.028 . 1 . . . . 43 LEU H . 19672 1 148 . 1 1 43 43 LEU HA H 1 4.34 0.000 . 1 . . . . 43 LEU HA . 19672 1 149 . 1 1 43 43 LEU CA C 13 55.06 0.3 . 1 . . . . 43 LEU CA . 19672 1 150 . 1 1 43 43 LEU N N 15 128.26 0.175 . 1 . . . . 43 LEU N . 19672 1 151 . 1 1 44 44 LEU H H 1 8.632 0.03 . 1 . . . . 44 LEU H . 19672 1 152 . 1 1 44 44 LEU HA H 1 4.4 0.000 . 1 . . . . 44 LEU HA . 19672 1 153 . 1 1 44 44 LEU CA C 13 55.03 0.045 . 1 . . . . 44 LEU CA . 19672 1 154 . 1 1 44 44 LEU N N 15 125.2 0.45 . 1 . . . . 44 LEU N . 19672 1 155 . 1 1 45 45 SER H H 1 8.275 0.02 . 1 . . . . 45 SER H . 19672 1 156 . 1 1 45 45 SER HA H 1 4.42 0.000 . 1 . . . . 45 SER HA . 19672 1 157 . 1 1 45 45 SER CA C 13 58.06 0.034 . 1 . . . . 45 SER CA . 19672 1 158 . 1 1 45 45 SER N N 15 117.56 0.48 . 1 . . . . 45 SER N . 19672 1 159 . 1 1 46 46 TRP H H 1 8.43 0.031 . 1 . . . . 46 TRP H . 19672 1 160 . 1 1 46 46 TRP HA H 1 4.460 0.001 . 1 . . . . 46 TRP HA . 19672 1 161 . 1 1 46 46 TRP CA C 13 58.04 0.02 . 1 . . . . 46 TRP CA . 19672 1 162 . 1 1 46 46 TRP N N 15 123.97 0.27 . 1 . . . . 46 TRP N . 19672 1 163 . 1 1 47 47 PRO CA C 13 63.43 0.08 . 1 . . . . 47 PRO CA . 19672 1 164 . 1 1 48 48 TYR H H 1 7.964 0.037 . 1 . . . . 48 TYR H . 19672 1 165 . 1 1 48 48 TYR HA H 1 4.47 0.013 . 1 . . . . 48 TYR HA . 19672 1 166 . 1 1 48 48 TYR CA C 13 58.14 0.027 . 1 . . . . 48 TYR CA . 19672 1 167 . 1 1 48 48 TYR N N 15 121.16 0.175 . 1 . . . . 48 TYR N . 19672 1 168 . 1 1 49 49 THR H H 1 8.175 0.03 . 1 . . . . 49 THR H . 19672 1 169 . 1 1 49 49 THR HA H 1 4.37 0.000 . 1 . . . . 49 THR HA . 19672 1 170 . 1 1 49 49 THR CA C 13 62.17 0.04 . 1 . . . . 49 THR CA . 19672 1 171 . 1 1 49 49 THR N N 15 116.85 0.41 . 1 . . . . 49 THR N . 19672 1 172 . 1 1 50 50 LEU H H 1 8.268 0.03 . 1 . . . . 50 LEU H . 19672 1 173 . 1 1 50 50 LEU HA H 1 4.35 0.000 . 1 . . . . 50 LEU HA . 19672 1 174 . 1 1 50 50 LEU CA C 13 55.15 0.029 . 1 . . . . 50 LEU CA . 19672 1 175 . 1 1 50 50 LEU N N 15 126.2 0.113 . 1 . . . . 50 LEU N . 19672 1 176 . 1 1 51 51 LEU H H 1 8.526 0.030 . 1 . . . . 51 LEU H . 19672 1 177 . 1 1 51 51 LEU HA H 1 4.42 0.000 . 1 . . . . 51 LEU HA . 19672 1 178 . 1 1 51 51 LEU CA C 13 55.09 0.000 . 1 . . . . 51 LEU CA . 19672 1 179 . 1 1 51 51 LEU N N 15 125.12 0.206 . 1 . . . . 51 LEU N . 19672 1 180 . 1 1 52 52 ARG H H 1 8.75 0.023 . 1 . . . . 52 ARG H . 19672 1 181 . 1 1 52 52 ARG HA H 1 4.49 0.000 . 1 . . . . 52 ARG HA . 19672 1 182 . 1 1 52 52 ARG CA C 13 55.9 0.09 . 1 . . . . 52 ARG CA . 19672 1 183 . 1 1 52 52 ARG N N 15 122.25 0.016 . 1 . . . . 52 ARG N . 19672 1 184 . 1 1 53 53 ARG H H 1 8.75 0.023 . 1 . . . . 53 ARG H . 19672 1 185 . 1 1 53 53 ARG HA H 1 4.49 0.000 . 1 . . . . 53 ARG HA . 19672 1 186 . 1 1 53 53 ARG CA C 13 55.9 0.052 . 1 . . . . 53 ARG CA . 19672 1 187 . 1 1 53 53 ARG N N 15 122.25 0.016 . 1 . . . . 53 ARG N . 19672 1 188 . 1 1 54 54 TYR H H 1 8.315 0.037 . 1 . . . . 54 TYR H . 19672 1 189 . 1 1 54 54 TYR HA H 1 4.66 0.002 . 1 . . . . 54 TYR HA . 19672 1 190 . 1 1 54 54 TYR CA C 13 57.69 0.048 . 1 . . . . 54 TYR CA . 19672 1 191 . 1 1 54 54 TYR N N 15 122.6 0.265 . 1 . . . . 54 TYR N . 19672 1 192 . 1 1 55 55 GLY H H 1 8.516 0.038 . 1 . . . . 55 GLY H . 19672 1 193 . 1 1 55 55 GLY HA2 H 1 4.02 0.007 . 1 . . . . 55 GLY HA2 . 19672 1 194 . 1 1 55 55 GLY HA3 H 1 4.02 0.007 . 1 . . . . 55 GLY HA3 . 19672 1 195 . 1 1 55 55 GLY CA C 13 45.29 0.038 . 1 . . . . 55 GLY CA . 19672 1 196 . 1 1 55 55 GLY N N 15 111.74 0.130 . 1 . . . . 55 GLY N . 19672 1 197 . 1 1 56 56 ARG H H 1 8.415 0.034 . 1 . . . . 56 ARG H . 19672 1 198 . 1 1 56 56 ARG HA H 1 4.4 0.006 . 1 . . . . 56 ARG HA . 19672 1 199 . 1 1 56 56 ARG CA C 13 56.28 0.035 . 1 . . . . 56 ARG CA . 19672 1 200 . 1 1 56 56 ARG N N 15 121.86 0.241 . 1 . . . . 56 ARG N . 19672 1 201 . 1 1 57 57 ASP H H 1 8.57 0.033 . 1 . . . . 57 ASP H . 19672 1 202 . 1 1 57 57 ASP HA H 1 4.67 0.003 . 1 . . . . 57 ASP HA . 19672 1 203 . 1 1 57 57 ASP CA C 13 54.5 0.015 . 1 . . . . 57 ASP CA . 19672 1 204 . 1 1 57 57 ASP N N 15 122.43 0.335 . 1 . . . . 57 ASP N . 19672 1 205 . 1 1 58 58 LYS H H 1 8.41 0.035 . 1 . . . . 58 LYS H . 19672 1 206 . 1 1 58 58 LYS HA H 1 4.31 0.000 . 1 . . . . 58 LYS HA . 19672 1 207 . 1 1 58 58 LYS CA C 13 56.47 0.017 . 1 . . . . 58 LYS CA . 19672 1 208 . 1 1 58 58 LYS N N 15 122.81 0.282 . 1 . . . . 58 LYS N . 19672 1 209 . 1 1 59 59 VAL H H 1 8.323 0.037 . 1 . . . . 59 VAL H . 19672 1 210 . 1 1 59 59 VAL HA H 1 4.08 0.000 . 1 . . . . 59 VAL HA . 19672 1 211 . 1 1 59 59 VAL CA C 13 62.41 0.000 . 1 . . . . 59 VAL CA . 19672 1 212 . 1 1 59 59 VAL N N 15 123.52 0.024 . 1 . . . . 59 VAL N . 19672 1 213 . 1 1 61 61 PHE CA C 13 58.41 0.147 . 1 . . . . 61 PHE CA . 19672 1 214 . 1 1 62 62 SER H H 1 8.442 0.003 . 1 . . . . 62 SER H . 19672 1 215 . 1 1 62 62 SER HA H 1 4.69 0.000 . 1 . . . . 62 SER HA . 19672 1 216 . 1 1 62 62 SER CA C 13 57.97 0.000 . 1 . . . . 62 SER CA . 19672 1 217 . 1 1 62 62 SER N N 15 118.84 0.177 . 1 . . . . 62 SER N . 19672 1 218 . 1 1 64 64 GLU CA C 13 56.5 0.039 . 1 . . . . 64 GLU CA . 19672 1 219 . 1 1 65 65 ALA H H 1 8.347 0.033 . 1 . . . . 65 ALA H . 19672 1 220 . 1 1 65 65 ALA HA H 1 4.29 0.003 . 1 . . . . 65 ALA HA . 19672 1 221 . 1 1 65 65 ALA CA C 13 52.91 0.045 . 1 . . . . 65 ALA CA . 19672 1 222 . 1 1 65 65 ALA N N 15 126.64 0.331 . 1 . . . . 65 ALA N . 19672 1 223 . 1 1 66 66 GLY H H 1 8.443 0.035 . 1 . . . . 66 GLY H . 19672 1 224 . 1 1 66 66 GLY HA2 H 1 4.0 0.001 . 1 . . . . 66 GLY HA2 . 19672 1 225 . 1 1 66 66 GLY HA3 H 1 4.0 0.001 . 1 . . . . 66 GLY HA3 . 19672 1 226 . 1 1 66 66 GLY CA C 13 45.33 0.031 . 1 . . . . 66 GLY CA . 19672 1 227 . 1 1 66 66 GLY N N 15 108.96 0.275 . 1 . . . . 66 GLY N . 19672 1 228 . 1 1 67 67 ARG H H 1 8.2 0.025 . 1 . . . . 67 ARG H . 19672 1 229 . 1 1 67 67 ARG HA H 1 4.4 0.000 . 1 . . . . 67 ARG HA . 19672 1 230 . 1 1 67 67 ARG CA C 13 56.08 0.049 . 1 . . . . 67 ARG CA . 19672 1 231 . 1 1 67 67 ARG N N 15 121.9 0.149 . 1 . . . . 67 ARG N . 19672 1 232 . 1 1 68 68 ARG H H 1 8.696 0.041 . 1 . . . . 68 ARG H . 19672 1 233 . 1 1 68 68 ARG HA H 1 4.4 0.000 . 1 . . . . 68 ARG HA . 19672 1 234 . 1 1 68 68 ARG CA C 13 56.01 0.068 . 1 . . . . 68 ARG CA . 19672 1 235 . 1 1 68 68 ARG N N 15 123.77 0.398 . 1 . . . . 68 ARG N . 19672 1 236 . 1 1 69 69 CYS H H 1 8.727 0.039 . 1 . . . . 69 CYS H . 19672 1 237 . 1 1 69 69 CYS HA H 1 4.593 0.000 . 1 . . . . 69 CYS HA . 19672 1 238 . 1 1 69 69 CYS CA C 13 55.898 0.000 . 1 . . . . 69 CYS CA . 19672 1 239 . 1 1 69 69 CYS N N 15 119.639 0.327 . 1 . . . . 69 CYS N . 19672 1 240 . 1 1 70 70 PRO CA C 13 63.55 0.059 . 1 . . . . 70 PRO CA . 19672 1 241 . 1 1 71 71 SER H H 1 8.48 0.040 . 1 . . . . 71 SER H . 19672 1 242 . 1 1 71 71 SER HA H 1 4.51 0.000 . 1 . . . . 71 SER HA . 19672 1 243 . 1 1 71 71 SER CA C 13 58.29 0.068 . 1 . . . . 71 SER CA . 19672 1 244 . 1 1 71 71 SER N N 15 117.14 0.182 . 1 . . . . 71 SER N . 19672 1 245 . 1 1 72 72 GLY H H 1 8.352 0.030 . 1 . . . . 72 GLY H . 19672 1 246 . 1 1 72 72 GLY HA2 H 1 4.2 0.009 . 1 . . . . 72 GLY HA2 . 19672 1 247 . 1 1 72 72 GLY HA3 H 1 4.2 0.009 . 1 . . . . 72 GLY HA3 . 19672 1 248 . 1 1 72 72 GLY CA C 13 44.7 0.099 . 1 . . . . 72 GLY CA . 19672 1 249 . 1 1 72 72 GLY N N 15 111.55 0.350 . 1 . . . . 72 GLY N . 19672 1 250 . 1 1 73 73 PRO CA C 13 63.57 0.000 . 1 . . . . 73 PRO CA . 19672 1 251 . 1 1 74 74 GLY H H 1 8.6 0.037 . 1 . . . . 74 GLY H . 19672 1 252 . 1 1 74 74 GLY HA2 H 1 4.2 0.002 . 1 . . . . 74 GLY HA2 . 19672 1 253 . 1 1 74 74 GLY HA3 H 1 4.2 0.002 . 1 . . . . 74 GLY HA3 . 19672 1 254 . 1 1 74 74 GLY CA C 13 45.29 0.030 . 1 . . . . 74 GLY CA . 19672 1 255 . 1 1 74 74 GLY N N 15 110.56 0.229 . 1 . . . . 74 GLY N . 19672 1 256 . 1 1 75 75 THR H H 1 8.04 0.029 . 1 . . . . 75 THR H . 19672 1 257 . 1 1 75 75 THR HA H 1 4.37 0.005 . 1 . . . . 75 THR HA . 19672 1 258 . 1 1 75 75 THR CA C 13 61.87 0.039 . 1 . . . . 75 THR CA . 19672 1 259 . 1 1 75 75 THR N N 15 114.7 0.022 . 1 . . . . 75 THR N . 19672 1 260 . 1 1 76 76 PHE H H 1 8.478 0.038 . 1 . . . . 76 PHE H . 19672 1 261 . 1 1 76 76 PHE HA H 1 4.67 0.007 . 1 . . . . 76 PHE HA . 19672 1 262 . 1 1 76 76 PHE CA C 13 57.68 0.075 . 1 . . . . 76 PHE CA . 19672 1 263 . 1 1 76 76 PHE N N 15 124.05 0.226 . 1 . . . . 76 PHE N . 19672 1 264 . 1 1 77 77 THR H H 1 8.213 0.027 . 1 . . . . 77 THR H . 19672 1 265 . 1 1 77 77 THR HA H 1 4.38 0.000 . 1 . . . . 77 THR HA . 19672 1 266 . 1 1 77 77 THR CA C 13 61.58 0.147 . 1 . . . . 77 THR CA . 19672 1 267 . 1 1 77 77 THR N N 15 117.76 0.378 . 1 . . . . 77 THR N . 19672 1 268 . 1 1 78 78 PHE H H 1 8.383 0.039 . 1 . . . . 78 PHE H . 19672 1 269 . 1 1 78 78 PHE HA H 1 4.43 0.014 . 1 . . . . 78 PHE HA . 19672 1 270 . 1 1 78 78 PHE CA C 13 57.86 0.070 . 1 . . . . 78 PHE CA . 19672 1 271 . 1 1 78 78 PHE N N 15 124.05 0.030 . 1 . . . . 78 PHE N . 19672 1 272 . 1 1 79 79 GLN H H 1 8.56 0.036 . 1 . . . . 79 GLN H . 19672 1 273 . 1 1 79 79 GLN HA H 1 4.46 0.000 . 1 . . . . 79 GLN HA . 19672 1 274 . 1 1 79 79 GLN CA C 13 55.91 0.096 . 1 . . . . 79 GLN CA . 19672 1 275 . 1 1 79 79 GLN N N 15 123.64 0.254 . 1 . . . . 79 GLN N . 19672 1 276 . 1 1 80 80 THR H H 1 8.26 0.024 . 1 . . . . 80 THR H . 19672 1 277 . 1 1 80 80 THR HA H 1 4.48 0.000 . 1 . . . . 80 THR HA . 19672 1 278 . 1 1 80 80 THR CA C 13 61.72 0.065 . 1 . . . . 80 THR CA . 19672 1 279 . 1 1 80 80 THR N N 15 116.9 0.268 . 1 . . . . 80 THR N . 19672 1 280 . 1 1 81 81 ALA H H 1 8.524 0.035 . 1 . . . . 81 ALA H . 19672 1 281 . 1 1 81 81 ALA HA H 1 4.39 0.009 . 1 . . . . 81 ALA HA . 19672 1 282 . 1 1 81 81 ALA CA C 13 52.69 0.032 . 1 . . . . 81 ALA CA . 19672 1 283 . 1 1 81 81 ALA N N 15 127.5 0.121 . 1 . . . . 81 ALA N . 19672 1 284 . 1 1 82 82 GLN H H 1 8.54 0.035 . 1 . . . . 82 GLN H . 19672 1 285 . 1 1 82 82 GLN HA H 1 4.32 0.000 . 1 . . . . 82 GLN HA . 19672 1 286 . 1 1 82 82 GLN CA C 13 56.84 0.147 . 1 . . . . 82 GLN CA . 19672 1 287 . 1 1 82 82 GLN N N 15 121.7 0.318 . 1 . . . . 82 GLN N . 19672 1 288 . 1 1 83 83 GLY H H 1 8.53 0.034 . 1 . . . . 83 GLY H . 19672 1 289 . 1 1 83 83 GLY HA2 H 1 4.02 0.000 . 1 . . . . 83 GLY HA2 . 19672 1 290 . 1 1 83 83 GLY HA3 H 1 4.02 0.000 . 1 . . . . 83 GLY HA3 . 19672 1 291 . 1 1 83 83 GLY CA C 13 45.29 0.043 . 1 . . . . 83 GLY CA . 19672 1 292 . 1 1 83 83 GLY N N 15 111.88 0.338 . 1 . . . . 83 GLY N . 19672 1 293 . 1 1 84 84 ASN H H 1 8.448 0.034 . 1 . . . . 84 ASN H . 19672 1 294 . 1 1 84 84 ASN HA H 1 4.8 0.000 . 1 . . . . 84 ASN HA . 19672 1 295 . 1 1 84 84 ASN CA C 13 53.25 0.100 . 1 . . . . 84 ASN CA . 19672 1 296 . 1 1 84 84 ASN N N 15 119.89 0.266 . 1 . . . . 84 ASN N . 19672 1 297 . 1 1 85 85 ASP H H 1 8.554 0.035 . 1 . . . . 85 ASP H . 19672 1 298 . 1 1 85 85 ASP HA H 1 4.66 0.003 . 1 . . . . 85 ASP HA . 19672 1 299 . 1 1 85 85 ASP CA C 13 54.5 0.041 . 1 . . . . 85 ASP CA . 19672 1 300 . 1 1 85 85 ASP N N 15 122.1 0.259 . 1 . . . . 85 ASP N . 19672 1 301 . 1 1 86 86 ILE H H 1 8.08 0.035 . 1 . . . . 86 ILE H . 19672 1 302 . 1 1 86 86 ILE HA H 1 4.15 0.003 . 1 . . . . 86 ILE HA . 19672 1 303 . 1 1 86 86 ILE CA C 13 61.47 0.048 . 1 . . . . 86 ILE CA . 19672 1 304 . 1 1 86 86 ILE N N 15 121.4 0.287 . 1 . . . . 86 ILE N . 19672 1 305 . 1 1 87 87 PHE H H 1 8.4 0.036 . 1 . . . . 87 PHE H . 19672 1 306 . 1 1 87 87 PHE HA H 1 4.68 0.006 . 1 . . . . 87 PHE HA . 19672 1 307 . 1 1 87 87 PHE CA C 13 57.81 0.055 . 1 . . . . 87 PHE CA . 19672 1 308 . 1 1 87 87 PHE N N 15 125.2 0.229 . 1 . . . . 87 PHE N . 19672 1 309 . 1 1 88 88 GLN H H 1 8.316 0.033 . 1 . . . . 88 GLN H . 19672 1 310 . 1 1 88 88 GLN HA H 1 4.37 0.000 . 1 . . . . 88 GLN HA . 19672 1 311 . 1 1 88 88 GLN CA C 13 55.55 0.121 . 1 . . . . 88 GLN CA . 19672 1 312 . 1 1 88 88 GLN N N 15 124.03 0.203 . 1 . . . . 88 GLN N . 19672 1 313 . 1 1 89 89 ALA H H 1 8.41 0.036 . 1 . . . . 89 ALA H . 19672 1 314 . 1 1 89 89 ALA HA H 1 4.33 0.004 . 1 . . . . 89 ALA HA . 19672 1 315 . 1 1 89 89 ALA CA C 13 52.53 0.018 . 1 . . . . 89 ALA CA . 19672 1 316 . 1 1 89 89 ALA N N 15 127.51 0.435 . 1 . . . . 89 ALA N . 19672 1 317 . 1 1 90 90 VAL H H 1 8.292 0.038 . 1 . . . . 90 VAL H . 19672 1 318 . 1 1 90 90 VAL HA H 1 4.14 0.006 . 1 . . . . 90 VAL HA . 19672 1 319 . 1 1 90 90 VAL CA C 13 62.48 0.013 . 1 . . . . 90 VAL CA . 19672 1 320 . 1 1 90 90 VAL N N 15 121.04 0.106 . 1 . . . . 90 VAL N . 19672 1 321 . 1 1 91 91 GLU H H 1 8.676 0.034 . 1 . . . . 91 GLU H . 19672 1 322 . 1 1 91 91 GLU HA H 1 4.4 0.004 . 1 . . . . 91 GLU HA . 19672 1 323 . 1 1 91 91 GLU CA C 13 56.71 0.041 . 1 . . . . 91 GLU CA . 19672 1 324 . 1 1 91 91 GLU N N 15 125.93 0.396 . 1 . . . . 91 GLU N . 19672 1 325 . 1 1 92 92 THR H H 1 8.296 0.034 . 1 . . . . 92 THR H . 19672 1 326 . 1 1 92 92 THR HA H 1 4.4 0.007 . 1 . . . . 92 THR HA . 19672 1 327 . 1 1 92 92 THR CA C 13 62.0 0.046 . 1 . . . . 92 THR CA . 19672 1 328 . 1 1 92 92 THR N N 15 116.74 0.228 . 1 . . . . 92 THR N . 19672 1 329 . 1 1 93 93 ALA H H 1 8.373 0.029 . 1 . . . . 93 ALA H . 19672 1 330 . 1 1 93 93 ALA HA H 1 4.37 0.009 . 1 . . . . 93 ALA HA . 19672 1 331 . 1 1 93 93 ALA CA C 13 52.6 0.012 . 1 . . . . 93 ALA CA . 19672 1 332 . 1 1 93 93 ALA N N 15 127.65 0.239 . 1 . . . . 93 ALA N . 19672 1 333 . 1 1 94 94 ILE H H 1 8.163 0.035 . 1 . . . . 94 ILE H . 19672 1 334 . 1 1 94 94 ILE HA H 1 4.13 0.000 . 1 . . . . 94 ILE HA . 19672 1 335 . 1 1 94 94 ILE CA C 13 61.26 0.066 . 1 . . . . 94 ILE CA . 19672 1 336 . 1 1 94 94 ILE N N 15 121.24 0.309 . 1 . . . . 94 ILE N . 19672 1 337 . 1 1 95 95 HIS H H 1 8.67 0.039 . 1 . . . . 95 HIS H . 19672 1 338 . 1 1 95 95 HIS HA H 1 4.4 0.000 . 1 . . . . 95 HIS HA . 19672 1 339 . 1 1 95 95 HIS CA C 13 55.32 0.000 . 1 . . . . 95 HIS CA . 19672 1 340 . 1 1 95 95 HIS N N 15 124.86 0.170 . 1 . . . . 95 HIS N . 19672 1 341 . 1 1 96 96 ARG CA C 13 56.39 0.126 . 1 . . . . 96 ARG CA . 19672 1 342 . 1 1 97 97 GLN H H 1 8.49 0.026 . 1 . . . . 97 GLN H . 19672 1 343 . 1 1 97 97 GLN HA H 1 4.3 0.004 . 1 . . . . 97 GLN HA . 19672 1 344 . 1 1 97 97 GLN CA C 13 56.39 0.126 . 1 . . . . 97 GLN CA . 19672 1 345 . 1 1 97 97 GLN N N 15 123.91 0.390 . 1 . . . . 97 GLN N . 19672 1 346 . 1 1 98 98 LYS H H 1 8.629 0.032 . 1 . . . . 98 LYS H . 19672 1 347 . 1 1 98 98 LYS HA H 1 4.4 0.000 . 1 . . . . 98 LYS HA . 19672 1 348 . 1 1 98 98 LYS CA C 13 56.42 0.119 . 1 . . . . 98 LYS CA . 19672 1 349 . 1 1 98 98 LYS N N 15 124.99 0.280 . 1 . . . . 98 LYS N . 19672 1 350 . 1 1 99 99 ALA H H 1 8.582 0.038 . 1 . . . . 99 ALA H . 19672 1 351 . 1 1 99 99 ALA HA H 1 4.35 0.000 . 1 . . . . 99 ALA HA . 19672 1 352 . 1 1 99 99 ALA CA C 13 52.7 0.025 . 1 . . . . 99 ALA CA . 19672 1 353 . 1 1 99 99 ALA N N 15 127.55 0.338 . 1 . . . . 99 ALA N . 19672 1 354 . 1 1 100 100 GLN H H 1 8.495 0.038 . 1 . . . . 100 GLN H . 19672 1 355 . 1 1 100 100 GLN HA H 1 4.38 0.000 . 1 . . . . 100 GLN HA . 19672 1 356 . 1 1 100 100 GLN CA C 13 55.99 0.062 . 1 . . . . 100 GLN CA . 19672 1 357 . 1 1 100 100 GLN N N 15 121.31 0.327 . 1 . . . . 100 GLN N . 19672 1 358 . 1 1 101 101 GLY H H 1 8.182 0.034 . 1 . . . . 101 GLY H . 19672 1 359 . 1 1 101 101 GLY HA2 H 1 3.89 0.000 . 1 . . . . 101 GLY HA2 . 19672 1 360 . 1 1 101 101 GLY HA3 H 1 3.89 0.000 . 1 . . . . 101 GLY HA3 . 19672 1 361 . 1 1 101 101 GLY CA C 13 46.36 0.063 . 1 . . . . 101 GLY CA . 19672 1 362 . 1 1 101 101 GLY N N 15 117.9 0.454 . 1 . . . . 101 GLY N . 19672 1 stop_ save_