data_26619 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26619 _Entry.Title ; Amide/Methyl/Aromatic Chemical Shifts and Order Parameters of Free Barnase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-30 _Entry.Accession_date 2015-07-30 _Entry.Last_release_date 2015-07-31 _Entry.Original_release_date 2015-07-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Amide/Methyl Chemical Shifts and Order Parameters of Free Barnase' _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.ORCID _Entry_author.Entry_ID 1 Jose Caro . A . . 26619 2 Valentine Kathleen . G . . 26619 3 Joshua Wand A . . . 26619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26619 order_parameters 1 26619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 264 26619 '15N chemical shifts' 106 26619 '1H chemical shifts' 271 26619 'order parameters' 157 26619 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 . . 2017-06-27 . original BMRB . 26619 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26620 'Barnase dCGAC' 26619 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26619 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28584100 _Citation.Full_citation . _Citation.Title ; Entropy in molecular recognition by proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 114 _Citation.Journal_issue 25 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 6563 _Citation.Page_last 6568 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jose Caro J. A. . . 26619 1 2 Kyle Harpole K. W. . . 26619 1 3 Vignesh Kasinath V. . . . 26619 1 4 Jackwee Lim J. . . . 26619 1 5 Jeffrey Granja J. . . . 26619 1 6 Kathleen Valentine K. G. . . 26619 1 7 Kim Sharp K. A. . . 26619 1 8 'A Joshua' Wand A. J. . . 26619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26619 _Assembly.ID 1 _Assembly.Name 'Barnase monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'Barnase monomer' 1 $Barnase A . yes native no no . . . 26619 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1BNR . . 'solution NMR' . . . 26619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Barnase _Entity.Sf_category entity _Entity.Sf_framecode Barnase _Entity.Entry_ID 26619 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Barnase _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 ; AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR ; _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 110 _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 . 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 ALA . 26619 1 2 2 GLN . 26619 1 3 3 VAL . 26619 1 4 4 ILE . 26619 1 5 5 ASN . 26619 1 6 6 THR . 26619 1 7 7 PHE . 26619 1 8 8 ASP . 26619 1 9 9 GLY . 26619 1 10 10 VAL . 26619 1 11 11 ALA . 26619 1 12 12 ASP . 26619 1 13 13 TYR . 26619 1 14 14 LEU . 26619 1 15 15 GLN . 26619 1 16 16 THR . 26619 1 17 17 TYR . 26619 1 18 18 HIS . 26619 1 19 19 LYS . 26619 1 20 20 LEU . 26619 1 21 21 PRO . 26619 1 22 22 ASP . 26619 1 23 23 ASN . 26619 1 24 24 TYR . 26619 1 25 25 ILE . 26619 1 26 26 THR . 26619 1 27 27 LYS . 26619 1 28 28 SER . 26619 1 29 29 GLU . 26619 1 30 30 ALA . 26619 1 31 31 GLN . 26619 1 32 32 ALA . 26619 1 33 33 LEU . 26619 1 34 34 GLY . 26619 1 35 35 TRP . 26619 1 36 36 VAL . 26619 1 37 37 ALA . 26619 1 38 38 SER . 26619 1 39 39 LYS . 26619 1 40 40 GLY . 26619 1 41 41 ASN . 26619 1 42 42 LEU . 26619 1 43 43 ALA . 26619 1 44 44 ASP . 26619 1 45 45 VAL . 26619 1 46 46 ALA . 26619 1 47 47 PRO . 26619 1 48 48 GLY . 26619 1 49 49 LYS . 26619 1 50 50 SER . 26619 1 51 51 ILE . 26619 1 52 52 GLY . 26619 1 53 53 GLY . 26619 1 54 54 ASP . 26619 1 55 55 ILE . 26619 1 56 56 PHE . 26619 1 57 57 SER . 26619 1 58 58 ASN . 26619 1 59 59 ARG . 26619 1 60 60 GLU . 26619 1 61 61 GLY . 26619 1 62 62 LYS . 26619 1 63 63 LEU . 26619 1 64 64 PRO . 26619 1 65 65 GLY . 26619 1 66 66 LYS . 26619 1 67 67 SER . 26619 1 68 68 GLY . 26619 1 69 69 ARG . 26619 1 70 70 THR . 26619 1 71 71 TRP . 26619 1 72 72 ARG . 26619 1 73 73 GLU . 26619 1 74 74 ALA . 26619 1 75 75 ASP . 26619 1 76 76 ILE . 26619 1 77 77 ASN . 26619 1 78 78 TYR . 26619 1 79 79 THR . 26619 1 80 80 SER . 26619 1 81 81 GLY . 26619 1 82 82 PHE . 26619 1 83 83 ARG . 26619 1 84 84 ASN . 26619 1 85 85 SER . 26619 1 86 86 ASP . 26619 1 87 87 ARG . 26619 1 88 88 ILE . 26619 1 89 89 LEU . 26619 1 90 90 TYR . 26619 1 91 91 SER . 26619 1 92 92 SER . 26619 1 93 93 ASP . 26619 1 94 94 TRP . 26619 1 95 95 LEU . 26619 1 96 96 ILE . 26619 1 97 97 TYR . 26619 1 98 98 LYS . 26619 1 99 99 THR . 26619 1 100 100 THR . 26619 1 101 101 ASP . 26619 1 102 102 HIS . 26619 1 103 103 TYR . 26619 1 104 104 GLN . 26619 1 105 105 THR . 26619 1 106 106 PHE . 26619 1 107 107 THR . 26619 1 108 108 LYS . 26619 1 109 109 ILE . 26619 1 110 110 ARG . 26619 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 26619 1 . GLN 2 2 26619 1 . VAL 3 3 26619 1 . ILE 4 4 26619 1 . ASN 5 5 26619 1 . THR 6 6 26619 1 . PHE 7 7 26619 1 . ASP 8 8 26619 1 . GLY 9 9 26619 1 . VAL 10 10 26619 1 . ALA 11 11 26619 1 . ASP 12 12 26619 1 . TYR 13 13 26619 1 . LEU 14 14 26619 1 . GLN 15 15 26619 1 . THR 16 16 26619 1 . TYR 17 17 26619 1 . HIS 18 18 26619 1 . LYS 19 19 26619 1 . LEU 20 20 26619 1 . PRO 21 21 26619 1 . ASP 22 22 26619 1 . ASN 23 23 26619 1 . TYR 24 24 26619 1 . ILE 25 25 26619 1 . THR 26 26 26619 1 . LYS 27 27 26619 1 . SER 28 28 26619 1 . GLU 29 29 26619 1 . ALA 30 30 26619 1 . GLN 31 31 26619 1 . ALA 32 32 26619 1 . LEU 33 33 26619 1 . GLY 34 34 26619 1 . TRP 35 35 26619 1 . VAL 36 36 26619 1 . ALA 37 37 26619 1 . SER 38 38 26619 1 . LYS 39 39 26619 1 . GLY 40 40 26619 1 . ASN 41 41 26619 1 . LEU 42 42 26619 1 . ALA 43 43 26619 1 . ASP 44 44 26619 1 . VAL 45 45 26619 1 . ALA 46 46 26619 1 . PRO 47 47 26619 1 . GLY 48 48 26619 1 . LYS 49 49 26619 1 . SER 50 50 26619 1 . ILE 51 51 26619 1 . GLY 52 52 26619 1 . GLY 53 53 26619 1 . ASP 54 54 26619 1 . ILE 55 55 26619 1 . PHE 56 56 26619 1 . SER 57 57 26619 1 . ASN 58 58 26619 1 . ARG 59 59 26619 1 . GLU 60 60 26619 1 . GLY 61 61 26619 1 . LYS 62 62 26619 1 . LEU 63 63 26619 1 . PRO 64 64 26619 1 . GLY 65 65 26619 1 . LYS 66 66 26619 1 . SER 67 67 26619 1 . GLY 68 68 26619 1 . ARG 69 69 26619 1 . THR 70 70 26619 1 . TRP 71 71 26619 1 . ARG 72 72 26619 1 . GLU 73 73 26619 1 . ALA 74 74 26619 1 . ASP 75 75 26619 1 . ILE 76 76 26619 1 . ASN 77 77 26619 1 . TYR 78 78 26619 1 . THR 79 79 26619 1 . SER 80 80 26619 1 . GLY 81 81 26619 1 . PHE 82 82 26619 1 . ARG 83 83 26619 1 . ASN 84 84 26619 1 . SER 85 85 26619 1 . ASP 86 86 26619 1 . ARG 87 87 26619 1 . ILE 88 88 26619 1 . LEU 89 89 26619 1 . TYR 90 90 26619 1 . SER 91 91 26619 1 . SER 92 92 26619 1 . ASP 93 93 26619 1 . TRP 94 94 26619 1 . LEU 95 95 26619 1 . ILE 96 96 26619 1 . TYR 97 97 26619 1 . LYS 98 98 26619 1 . THR 99 99 26619 1 . THR 100 100 26619 1 . ASP 101 101 26619 1 . HIS 102 102 26619 1 . TYR 103 103 26619 1 . GLN 104 104 26619 1 . THR 105 105 26619 1 . PHE 106 106 26619 1 . THR 107 107 26619 1 . LYS 108 108 26619 1 . ILE 109 109 26619 1 . ARG 110 110 26619 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 26619 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Barnase . 1390 organism . 'Bacillus amyloliquefaciens' 'Bacillus amyloliquefaciens' . . Bacteria . Bacillus amyloliquefaciens . . . . . . . . . . . . . 26619 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 26619 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Barnase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pETDUET . . . 26619 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26619 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N, 13C labeled Barnase' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Barnase '[U-13C; U-15N; U-2H]' . . 1 $Barnase . . 0.5 . . mM . . . . 26619 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 26619 _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' 10 . mM 26619 1 pH 6.2 . pH 26619 1 pressure 1 . atm 26619 1 temperature 308.15 . K 26619 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 26619 _Software.ID 1 _Software.Name Felix _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 26619 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26619 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 26619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26619 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 26619 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 26619 _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 . 500 . . . 26619 1 2 spectrometer_2 Bruker Avance . 600 . . . 26619 1 3 spectrometer_3 Bruker Avance . 750 . . . 26619 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 26619 _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 . . . . . . . . . . . . . . . . . . . . . 26619 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26619 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26619 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26619 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26619 1 6 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26619 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 26619 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26619 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26619 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26619 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 26619 _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' . . . 26619 1 2 '2D 1H-13C HSQC' . . . 26619 1 3 '3D CBCA(CO)NH' . . . 26619 1 4 '3D HNCACB' . . . 26619 1 5 '3D HNCA' . . . 26619 1 6 '3D CCH-TOCSY' . . . 26619 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 ALA CA C 13 49.184 0.02 . . . . . . 1 ALA CA . 26619 1 2 . 1 1 1 1 ALA CB C 13 16.877 0.02 . . . . . . 1 ALA CB . 26619 1 3 . 1 1 1 1 ALA HB1 H 1 1.515 0.02 . . . . . . 1 ALA MB . 26619 1 4 . 1 1 1 1 ALA HB2 H 1 1.515 0.02 . . . . . . 1 ALA MB . 26619 1 5 . 1 1 1 1 ALA HB3 H 1 1.515 0.02 . . . . . . 1 ALA MB . 26619 1 6 . 1 1 2 2 GLN CA C 13 53.248 0.02 . . . . . . 2 GLN CA . 26619 1 7 . 1 1 2 2 GLN CB C 13 27.215 0.02 . . . . . . 2 GLN CB . 26619 1 8 . 1 1 3 3 VAL CA C 13 59.633 0.02 . . . . . . 3 VAL CA . 26619 1 9 . 1 1 3 3 VAL CB C 13 30.537 0.02 . . . . . . 3 VAL CB . 26619 1 10 . 1 1 3 3 VAL CG1 C 13 18.488 0.02 . . . . . . 3 VAL CG1 . 26619 1 11 . 1 1 3 3 VAL CG2 C 13 17.955 0.02 . . . . . . 3 VAL CG2 . 26619 1 12 . 1 1 3 3 VAL H H 1 8.295 0.02 . . . . . . 3 VAL CG2 . 26619 1 13 . 1 1 3 3 VAL HG11 H 1 0.763 0.02 . . . . . . 3 VAL MG1 . 26619 1 14 . 1 1 3 3 VAL HG12 H 1 0.763 0.02 . . . . . . 3 VAL MG1 . 26619 1 15 . 1 1 3 3 VAL HG13 H 1 0.763 0.02 . . . . . . 3 VAL MG1 . 26619 1 16 . 1 1 3 3 VAL HG21 H 1 0.842 0.02 . . . . . . 3 VAL MG2 . 26619 1 17 . 1 1 3 3 VAL HG22 H 1 0.842 0.02 . . . . . . 3 VAL MG2 . 26619 1 18 . 1 1 3 3 VAL HG23 H 1 0.842 0.02 . . . . . . 3 VAL MG2 . 26619 1 19 . 1 1 3 3 VAL N N 15 122.406 0.02 . . . . . . 3 VAL N . 26619 1 20 . 1 1 4 4 ILE CA C 13 58.206 0.02 . . . . . . 4 ILE CA . 26619 1 21 . 1 1 4 4 ILE CB C 13 35.463 0.02 . . . . . . 4 ILE CB . 26619 1 22 . 1 1 4 4 ILE CD1 C 13 11.197 0.02 . . . . . . 4 ILE CD1 . 26619 1 23 . 1 1 4 4 ILE CG1 C 13 24.190 0.02 . . . . . . 4 ILE CG1 . 26619 1 24 . 1 1 4 4 ILE CG2 C 13 14.437 0.02 . . . . . . 4 ILE CG2 . 26619 1 25 . 1 1 4 4 ILE H H 1 7.859 0.02 . . . . . . 4 ILE CG2 . 26619 1 26 . 1 1 4 4 ILE HD11 H 1 0.880 0.02 . . . . . . 4 ILE MD1 . 26619 1 27 . 1 1 4 4 ILE HD12 H 1 0.880 0.02 . . . . . . 4 ILE MD1 . 26619 1 28 . 1 1 4 4 ILE HD13 H 1 0.880 0.02 . . . . . . 4 ILE MD1 . 26619 1 29 . 1 1 4 4 ILE HG21 H 1 0.830 0.02 . . . . . . 4 ILE MG2 . 26619 1 30 . 1 1 4 4 ILE HG22 H 1 0.830 0.02 . . . . . . 4 ILE MG2 . 26619 1 31 . 1 1 4 4 ILE HG23 H 1 0.830 0.02 . . . . . . 4 ILE MG2 . 26619 1 32 . 1 1 4 4 ILE N N 15 126.548 0.02 . . . . . . 4 ILE N . 26619 1 33 . 1 1 5 5 ASN CA C 13 50.043 0.02 . . . . . . 5 ASN CA . 26619 1 34 . 1 1 5 5 ASN CB C 13 36.049 0.02 . . . . . . 5 ASN CB . 26619 1 35 . 1 1 5 5 ASN H H 1 8.090 0.02 . . . . . . 5 ASN CB . 26619 1 36 . 1 1 5 5 ASN N N 15 123.655 0.02 . . . . . . 5 ASN N . 26619 1 37 . 1 1 6 6 THR CA C 13 56.436 0.02 . . . . . . 6 THR CA . 26619 1 38 . 1 1 6 6 THR CB C 13 69.389 0.02 . . . . . . 6 THR CB . 26619 1 39 . 1 1 6 6 THR CG2 C 13 19.621 0.02 . . . . . . 6 THR CG2 . 26619 1 40 . 1 1 6 6 THR H H 1 7.212 0.02 . . . . . . 6 THR CG2 . 26619 1 41 . 1 1 6 6 THR HG21 H 1 1.420 0.02 . . . . . . 6 THR MG2 . 26619 1 42 . 1 1 6 6 THR HG22 H 1 1.420 0.02 . . . . . . 6 THR MG2 . 26619 1 43 . 1 1 6 6 THR HG23 H 1 1.420 0.02 . . . . . . 6 THR MG2 . 26619 1 44 . 1 1 6 6 THR N N 15 107.547 0.02 . . . . . . 6 THR N . 26619 1 45 . 1 1 7 7 PHE CA C 13 61.844 0.02 . . . . . . 7 PHE CA . 26619 1 46 . 1 1 7 7 PHE CB C 13 36.700 0.02 . . . . . . 7 PHE CB . 26619 1 47 . 1 1 7 7 PHE H H 1 8.959 0.02 . . . . . . 7 PHE CB . 26619 1 48 . 1 1 7 7 PHE N N 15 120.217 0.02 . . . . . . 7 PHE N . 26619 1 49 . 1 1 8 8 ASP CA C 13 54.970 0.02 . . . . . . 8 ASP CA . 26619 1 50 . 1 1 8 8 ASP CB C 13 38.385 0.02 . . . . . . 8 ASP CB . 26619 1 51 . 1 1 8 8 ASP H H 1 8.660 0.02 . . . . . . 8 ASP CB . 26619 1 52 . 1 1 8 8 ASP N N 15 113.991 0.02 . . . . . . 8 ASP N . 26619 1 53 . 1 1 9 9 GLY CA C 13 44.370 0.02 . . . . . . 9 GLY CA . 26619 1 54 . 1 1 9 9 GLY H H 1 7.940 0.02 . . . . . . 9 GLY CA . 26619 1 55 . 1 1 9 9 GLY N N 15 106.479 0.02 . . . . . . 9 GLY N . 26619 1 56 . 1 1 10 10 VAL CA C 13 64.831 0.02 . . . . . . 10 VAL CA . 26619 1 57 . 1 1 10 10 VAL CB C 13 28.608 0.02 . . . . . . 10 VAL CB . 26619 1 58 . 1 1 10 10 VAL CG1 C 13 22.619 0.02 . . . . . . 10 VAL CG1 . 26619 1 59 . 1 1 10 10 VAL CG2 C 13 19.613 0.02 . . . . . . 10 VAL CG2 . 26619 1 60 . 1 1 10 10 VAL H H 1 8.928 0.02 . . . . . . 10 VAL CG2 . 26619 1 61 . 1 1 10 10 VAL HG11 H 1 1.168 0.02 . . . . . . 10 VAL MG1 . 26619 1 62 . 1 1 10 10 VAL HG12 H 1 1.168 0.02 . . . . . . 10 VAL MG1 . 26619 1 63 . 1 1 10 10 VAL HG13 H 1 1.168 0.02 . . . . . . 10 VAL MG1 . 26619 1 64 . 1 1 10 10 VAL HG21 H 1 0.714 0.02 . . . . . . 10 VAL MG2 . 26619 1 65 . 1 1 10 10 VAL HG22 H 1 0.714 0.02 . . . . . . 10 VAL MG2 . 26619 1 66 . 1 1 10 10 VAL HG23 H 1 0.714 0.02 . . . . . . 10 VAL MG2 . 26619 1 67 . 1 1 10 10 VAL N N 15 122.882 0.02 . . . . . . 10 VAL N . 26619 1 68 . 1 1 11 11 ALA CA C 13 53.886 0.02 . . . . . . 11 ALA CA . 26619 1 69 . 1 1 11 11 ALA CB C 13 15.590 0.02 . . . . . . 11 ALA CB . 26619 1 70 . 1 1 11 11 ALA H H 1 8.340 0.02 . . . . . . 11 ALA CB . 26619 1 71 . 1 1 11 11 ALA HB1 H 1 1.599 0.02 . . . . . . 11 ALA MB . 26619 1 72 . 1 1 11 11 ALA HB2 H 1 1.599 0.02 . . . . . . 11 ALA MB . 26619 1 73 . 1 1 11 11 ALA HB3 H 1 1.599 0.02 . . . . . . 11 ALA MB . 26619 1 74 . 1 1 11 11 ALA N N 15 121.848 0.02 . . . . . . 11 ALA N . 26619 1 75 . 1 1 12 12 ASP CA C 13 54.789 0.02 . . . . . . 12 ASP CA . 26619 1 76 . 1 1 12 12 ASP CB C 13 37.579 0.02 . . . . . . 12 ASP CB . 26619 1 77 . 1 1 12 12 ASP H H 1 8.173 0.02 . . . . . . 12 ASP CB . 26619 1 78 . 1 1 12 12 ASP N N 15 115.989 0.02 . . . . . . 12 ASP N . 26619 1 79 . 1 1 13 13 TYR CA C 13 59.934 0.02 . . . . . . 13 TYR CA . 26619 1 80 . 1 1 13 13 TYR CB C 13 37.085 0.02 . . . . . . 13 TYR CB . 26619 1 81 . 1 1 13 13 TYR H H 1 8.078 0.02 . . . . . . 13 TYR CB . 26619 1 82 . 1 1 13 13 TYR N N 15 124.390 0.02 . . . . . . 13 TYR N . 26619 1 83 . 1 1 14 14 LEU CA C 13 56.014 0.02 . . . . . . 14 LEU CA . 26619 1 84 . 1 1 14 14 LEU CB C 13 40.947 0.02 . . . . . . 14 LEU CB . 26619 1 85 . 1 1 14 14 LEU CD1 C 13 24.147 0.02 . . . . . . 14 LEU CD1 . 26619 1 86 . 1 1 14 14 LEU CD2 C 13 19.042 0.02 . . . . . . 14 LEU CD2 . 26619 1 87 . 1 1 14 14 LEU H H 1 9.158 0.02 . . . . . . 14 LEU CD2 . 26619 1 88 . 1 1 14 14 LEU HD11 H 1 0.430 0.02 . . . . . . 14 LEU MD1 . 26619 1 89 . 1 1 14 14 LEU HD12 H 1 0.430 0.02 . . . . . . 14 LEU MD1 . 26619 1 90 . 1 1 14 14 LEU HD13 H 1 0.430 0.02 . . . . . . 14 LEU MD1 . 26619 1 91 . 1 1 14 14 LEU HD21 H 1 0.160 0.02 . . . . . . 14 LEU MD2 . 26619 1 92 . 1 1 14 14 LEU HD22 H 1 0.160 0.02 . . . . . . 14 LEU MD2 . 26619 1 93 . 1 1 14 14 LEU HD23 H 1 0.160 0.02 . . . . . . 14 LEU MD2 . 26619 1 94 . 1 1 14 14 LEU N N 15 119.841 0.02 . . . . . . 14 LEU N . 26619 1 95 . 1 1 15 15 GLN CA C 13 56.856 0.02 . . . . . . 15 GLN CA . 26619 1 96 . 1 1 15 15 GLN CB C 13 26.757 0.02 . . . . . . 15 GLN CB . 26619 1 97 . 1 1 15 15 GLN H H 1 8.066 0.02 . . . . . . 15 GLN CB . 26619 1 98 . 1 1 15 15 GLN N N 15 115.292 0.02 . . . . . . 15 GLN N . 26619 1 99 . 1 1 16 16 THR CA C 13 63.064 0.02 . . . . . . 16 THR CA . 26619 1 100 . 1 1 16 16 THR CB C 13 66.746 0.02 . . . . . . 16 THR CB . 26619 1 101 . 1 1 16 16 THR CG2 C 13 17.449 0.02 . . . . . . 16 THR CG2 . 26619 1 102 . 1 1 16 16 THR H H 1 7.631 0.02 . . . . . . 16 THR CG2 . 26619 1 103 . 1 1 16 16 THR HG21 H 1 0.130 0.02 . . . . . . 16 THR MG2 . 26619 1 104 . 1 1 16 16 THR HG22 H 1 0.130 0.02 . . . . . . 16 THR MG2 . 26619 1 105 . 1 1 16 16 THR HG23 H 1 0.130 0.02 . . . . . . 16 THR MG2 . 26619 1 106 . 1 1 16 16 THR N N 15 113.470 0.02 . . . . . . 16 THR N . 26619 1 107 . 1 1 17 17 TYR CA C 13 55.938 0.02 . . . . . . 17 TYR CA . 26619 1 108 . 1 1 17 17 TYR CB C 13 36.259 0.02 . . . . . . 17 TYR CB . 26619 1 109 . 1 1 17 17 TYR H H 1 8.458 0.02 . . . . . . 17 TYR CB . 26619 1 110 . 1 1 17 17 TYR N N 15 116.418 0.02 . . . . . . 17 TYR N . 26619 1 111 . 1 1 18 18 HIS CA C 13 52.116 0.02 . . . . . . 18 HIS CA . 26619 1 112 . 1 1 18 18 HIS CB C 13 22.428 0.02 . . . . . . 18 HIS CB . 26619 1 113 . 1 1 18 18 HIS H H 1 8.099 0.02 . . . . . . 18 HIS CB . 26619 1 114 . 1 1 18 18 HIS N N 15 114.435 0.02 . . . . . . 18 HIS N . 26619 1 115 . 1 1 19 19 LYS CA C 13 52.321 0.02 . . . . . . 19 LYS CA . 26619 1 116 . 1 1 19 19 LYS CB C 13 31.376 0.02 . . . . . . 19 LYS CB . 26619 1 117 . 1 1 19 19 LYS H H 1 7.472 0.02 . . . . . . 19 LYS CB . 26619 1 118 . 1 1 19 19 LYS N N 15 110.750 0.02 . . . . . . 19 LYS N . 26619 1 119 . 1 1 20 20 LEU CA C 13 50.514 0.02 . . . . . . 20 LEU CA . 26619 1 120 . 1 1 20 20 LEU CB C 13 38.703 0.02 . . . . . . 20 LEU CB . 26619 1 121 . 1 1 20 20 LEU CD1 C 13 23.282 0.02 . . . . . . 20 LEU CD1 . 26619 1 122 . 1 1 20 20 LEU CD2 C 13 20.082 0.02 . . . . . . 20 LEU CD2 . 26619 1 123 . 1 1 20 20 LEU H H 1 8.348 0.02 . . . . . . 20 LEU CD2 . 26619 1 124 . 1 1 20 20 LEU HD11 H 1 0.611 0.02 . . . . . . 20 LEU MD1 . 26619 1 125 . 1 1 20 20 LEU HD12 H 1 0.611 0.02 . . . . . . 20 LEU MD1 . 26619 1 126 . 1 1 20 20 LEU HD13 H 1 0.611 0.02 . . . . . . 20 LEU MD1 . 26619 1 127 . 1 1 20 20 LEU HD21 H 1 0.132 0.02 . . . . . . 20 LEU MD2 . 26619 1 128 . 1 1 20 20 LEU HD22 H 1 0.132 0.02 . . . . . . 20 LEU MD2 . 26619 1 129 . 1 1 20 20 LEU HD23 H 1 0.132 0.02 . . . . . . 20 LEU MD2 . 26619 1 130 . 1 1 20 20 LEU N N 15 117.532 0.02 . . . . . . 20 LEU N . 26619 1 131 . 1 1 21 21 PRO CA C 13 60.390 0.02 . . . . . . 21 PRO CA . 26619 1 132 . 1 1 21 21 PRO CB C 13 29.222 0.02 . . . . . . 21 PRO CB . 26619 1 133 . 1 1 22 22 ASP CA C 13 53.860 0.02 . . . . . . 22 ASP CA . 26619 1 134 . 1 1 22 22 ASP CB C 13 37.882 0.02 . . . . . . 22 ASP CB . 26619 1 135 . 1 1 22 22 ASP H H 1 8.508 0.02 . . . . . . 22 ASP CB . 26619 1 136 . 1 1 22 22 ASP N N 15 118.102 0.02 . . . . . . 22 ASP N . 26619 1 137 . 1 1 23 23 ASN CA C 13 51.196 0.02 . . . . . . 23 ASN CA . 26619 1 138 . 1 1 23 23 ASN CB C 13 33.979 0.02 . . . . . . 23 ASN CB . 26619 1 139 . 1 1 23 23 ASN H H 1 8.417 0.02 . . . . . . 23 ASN CB . 26619 1 140 . 1 1 23 23 ASN N N 15 112.029 0.02 . . . . . . 23 ASN N . 26619 1 141 . 1 1 24 24 TYR CA C 13 56.402 0.02 . . . . . . 24 TYR CA . 26619 1 142 . 1 1 24 24 TYR CB C 13 38.744 0.02 . . . . . . 24 TYR CB . 26619 1 143 . 1 1 24 24 TYR H H 1 7.343 0.02 . . . . . . 24 TYR CB . 26619 1 144 . 1 1 24 24 TYR N N 15 119.036 0.02 . . . . . . 24 TYR N . 26619 1 145 . 1 1 25 25 ILE CA C 13 56.868 0.02 . . . . . . 25 ILE CA . 26619 1 146 . 1 1 25 25 ILE CB C 13 39.129 0.02 . . . . . . 25 ILE CB . 26619 1 147 . 1 1 25 25 ILE CD1 C 13 11.220 0.02 . . . . . . 25 ILE CD1 . 26619 1 148 . 1 1 25 25 ILE CG1 C 13 22.496 0.02 . . . . . . 25 ILE CG1 . 26619 1 149 . 1 1 25 25 ILE CG2 C 13 14.932 0.02 . . . . . . 25 ILE CG2 . 26619 1 150 . 1 1 25 25 ILE H H 1 9.031 0.02 . . . . . . 25 ILE CG2 . 26619 1 151 . 1 1 25 25 ILE HD11 H 1 0.482 0.02 . . . . . . 25 ILE MD1 . 26619 1 152 . 1 1 25 25 ILE HD12 H 1 0.482 0.02 . . . . . . 25 ILE MD1 . 26619 1 153 . 1 1 25 25 ILE HD13 H 1 0.482 0.02 . . . . . . 25 ILE MD1 . 26619 1 154 . 1 1 25 25 ILE HG21 H 1 0.769 0.02 . . . . . . 25 ILE MG2 . 26619 1 155 . 1 1 25 25 ILE HG22 H 1 0.769 0.02 . . . . . . 25 ILE MG2 . 26619 1 156 . 1 1 25 25 ILE HG23 H 1 0.769 0.02 . . . . . . 25 ILE MG2 . 26619 1 157 . 1 1 25 25 ILE N N 15 118.157 0.02 . . . . . . 25 ILE N . 26619 1 158 . 1 1 26 26 THR CA C 13 59.156 0.02 . . . . . . 26 THR CA . 26619 1 159 . 1 1 26 26 THR CB C 13 68.792 0.02 . . . . . . 26 THR CB . 26619 1 160 . 1 1 26 26 THR CG2 C 13 19.523 0.02 . . . . . . 26 THR CG2 . 26619 1 161 . 1 1 26 26 THR H H 1 8.557 0.02 . . . . . . 26 THR CG2 . 26619 1 162 . 1 1 26 26 THR HG21 H 1 1.361 0.02 . . . . . . 26 THR MG2 . 26619 1 163 . 1 1 26 26 THR HG22 H 1 1.361 0.02 . . . . . . 26 THR MG2 . 26619 1 164 . 1 1 26 26 THR HG23 H 1 1.361 0.02 . . . . . . 26 THR MG2 . 26619 1 165 . 1 1 26 26 THR N N 15 113.076 0.02 . . . . . . 26 THR N . 26619 1 166 . 1 1 27 27 LYS CA C 13 59.127 0.02 . . . . . . 27 LYS CA . 26619 1 167 . 1 1 27 27 LYS CB C 13 29.477 0.02 . . . . . . 27 LYS CB . 26619 1 168 . 1 1 27 27 LYS H H 1 10.126 0.02 . . . . . . 27 LYS CB . 26619 1 169 . 1 1 27 27 LYS N N 15 121.117 0.02 . . . . . . 27 LYS N . 26619 1 170 . 1 1 28 28 SER CA C 13 59.163 0.02 . . . . . . 28 SER CA . 26619 1 171 . 1 1 28 28 SER CB C 13 60.445 0.02 . . . . . . 28 SER CB . 26619 1 172 . 1 1 28 28 SER H H 1 9.084 0.02 . . . . . . 28 SER CB . 26619 1 173 . 1 1 28 28 SER N N 15 113.660 0.02 . . . . . . 28 SER N . 26619 1 174 . 1 1 29 29 GLU CA C 13 56.715 0.02 . . . . . . 29 GLU CA . 26619 1 175 . 1 1 29 29 GLU CB C 13 27.548 0.02 . . . . . . 29 GLU CB . 26619 1 176 . 1 1 29 29 GLU H H 1 7.691 0.02 . . . . . . 29 GLU CB . 26619 1 177 . 1 1 29 29 GLU N N 15 124.298 0.02 . . . . . . 29 GLU N . 26619 1 178 . 1 1 30 30 ALA CA C 13 52.932 0.02 . . . . . . 30 ALA CA . 26619 1 179 . 1 1 30 30 ALA CB C 13 15.278 0.02 . . . . . . 30 ALA CB . 26619 1 180 . 1 1 30 30 ALA H H 1 8.748 0.02 . . . . . . 30 ALA CB . 26619 1 181 . 1 1 30 30 ALA HB1 H 1 1.177 0.02 . . . . . . 30 ALA MB . 26619 1 182 . 1 1 30 30 ALA HB2 H 1 1.177 0.02 . . . . . . 30 ALA MB . 26619 1 183 . 1 1 30 30 ALA HB3 H 1 1.177 0.02 . . . . . . 30 ALA MB . 26619 1 184 . 1 1 30 30 ALA N N 15 121.893 0.02 . . . . . . 30 ALA N . 26619 1 185 . 1 1 31 31 GLN CA C 13 57.207 0.02 . . . . . . 31 GLN CA . 26619 1 186 . 1 1 31 31 GLN CB C 13 26.224 0.02 . . . . . . 31 GLN CB . 26619 1 187 . 1 1 31 31 GLN H H 1 9.280 0.02 . . . . . . 31 GLN CB . 26619 1 188 . 1 1 31 31 GLN N N 15 119.930 0.02 . . . . . . 31 GLN N . 26619 1 189 . 1 1 32 32 ALA CA C 13 52.378 0.02 . . . . . . 32 ALA CA . 26619 1 190 . 1 1 32 32 ALA CB C 13 15.249 0.02 . . . . . . 32 ALA CB . 26619 1 191 . 1 1 32 32 ALA H H 1 7.944 0.02 . . . . . . 32 ALA CB . 26619 1 192 . 1 1 32 32 ALA HB1 H 1 1.628 0.02 . . . . . . 32 ALA MB . 26619 1 193 . 1 1 32 32 ALA HB2 H 1 1.628 0.02 . . . . . . 32 ALA MB . 26619 1 194 . 1 1 32 32 ALA HB3 H 1 1.628 0.02 . . . . . . 32 ALA MB . 26619 1 195 . 1 1 32 32 ALA N N 15 123.420 0.02 . . . . . . 32 ALA N . 26619 1 196 . 1 1 33 33 LEU CA C 13 52.594 0.02 . . . . . . 33 LEU CA . 26619 1 197 . 1 1 33 33 LEU CB C 13 40.022 0.02 . . . . . . 33 LEU CB . 26619 1 198 . 1 1 33 33 LEU CD1 C 13 23.539 0.02 . . . . . . 33 LEU CD1 . 26619 1 199 . 1 1 33 33 LEU CD2 C 13 19.895 0.02 . . . . . . 33 LEU CD2 . 26619 1 200 . 1 1 33 33 LEU H H 1 7.418 0.02 . . . . . . 33 LEU CD2 . 26619 1 201 . 1 1 33 33 LEU HD11 H 1 0.853 0.02 . . . . . . 33 LEU MD1 . 26619 1 202 . 1 1 33 33 LEU HD12 H 1 0.853 0.02 . . . . . . 33 LEU MD1 . 26619 1 203 . 1 1 33 33 LEU HD13 H 1 0.853 0.02 . . . . . . 33 LEU MD1 . 26619 1 204 . 1 1 33 33 LEU HD21 H 1 0.954 0.02 . . . . . . 33 LEU MD2 . 26619 1 205 . 1 1 33 33 LEU HD22 H 1 0.954 0.02 . . . . . . 33 LEU MD2 . 26619 1 206 . 1 1 33 33 LEU HD23 H 1 0.954 0.02 . . . . . . 33 LEU MD2 . 26619 1 207 . 1 1 33 33 LEU N N 15 116.620 0.02 . . . . . . 33 LEU N . 26619 1 208 . 1 1 34 34 GLY CA C 13 41.942 0.02 . . . . . . 34 GLY CA . 26619 1 209 . 1 1 34 34 GLY H H 1 7.787 0.02 . . . . . . 34 GLY CA . 26619 1 210 . 1 1 34 34 GLY N N 15 103.648 0.02 . . . . . . 34 GLY N . 26619 1 211 . 1 1 35 35 TRP CA C 13 54.992 0.02 . . . . . . 35 TRP CA . 26619 1 212 . 1 1 35 35 TRP CB C 13 25.784 0.02 . . . . . . 35 TRP CB . 26619 1 213 . 1 1 35 35 TRP H H 1 8.309 0.02 . . . . . . 35 TRP CB . 26619 1 214 . 1 1 35 35 TRP HE1 H 1 9.973 0.02 . . . . . . 35 TRP ME . 26619 1 215 . 1 1 35 35 TRP N N 15 122.964 0.02 . . . . . . 35 TRP N . 26619 1 216 . 1 1 35 35 TRP NE1 N 15 128.664 0.02 . . . . . . 35 TRP NE . 26619 1 217 . 1 1 36 36 VAL CA C 13 58.475 0.02 . . . . . . 36 VAL CA . 26619 1 218 . 1 1 36 36 VAL CB C 13 31.593 0.02 . . . . . . 36 VAL CB . 26619 1 219 . 1 1 36 36 VAL CG1 C 13 18.771 0.02 . . . . . . 36 VAL CG1 . 26619 1 220 . 1 1 36 36 VAL CG2 C 13 17.955 0.02 . . . . . . 36 VAL CG2 . 26619 1 221 . 1 1 36 36 VAL H H 1 8.730 0.02 . . . . . . 36 VAL CG2 . 26619 1 222 . 1 1 36 36 VAL HG11 H 1 0.842 0.02 . . . . . . 36 VAL MG1 . 26619 1 223 . 1 1 36 36 VAL HG12 H 1 0.842 0.02 . . . . . . 36 VAL MG1 . 26619 1 224 . 1 1 36 36 VAL HG13 H 1 0.842 0.02 . . . . . . 36 VAL MG1 . 26619 1 225 . 1 1 36 36 VAL HG21 H 1 0.861 0.02 . . . . . . 36 VAL MG2 . 26619 1 226 . 1 1 36 36 VAL HG22 H 1 0.861 0.02 . . . . . . 36 VAL MG2 . 26619 1 227 . 1 1 36 36 VAL HG23 H 1 0.861 0.02 . . . . . . 36 VAL MG2 . 26619 1 228 . 1 1 36 36 VAL N N 15 132.781 0.02 . . . . . . 36 VAL N . 26619 1 229 . 1 1 37 37 ALA CA C 13 53.096 0.02 . . . . . . 37 ALA CA . 26619 1 230 . 1 1 37 37 ALA CB C 13 15.716 0.02 . . . . . . 37 ALA CB . 26619 1 231 . 1 1 37 37 ALA H H 1 7.919 0.02 . . . . . . 37 ALA CB . 26619 1 232 . 1 1 37 37 ALA HB1 H 1 1.215 0.02 . . . . . . 37 ALA MB . 26619 1 233 . 1 1 37 37 ALA HB2 H 1 1.215 0.02 . . . . . . 37 ALA MB . 26619 1 234 . 1 1 37 37 ALA HB3 H 1 1.215 0.02 . . . . . . 37 ALA MB . 26619 1 235 . 1 1 37 37 ALA N N 15 130.295 0.02 . . . . . . 37 ALA N . 26619 1 236 . 1 1 38 38 SER CA C 13 57.839 0.02 . . . . . . 38 SER CA . 26619 1 237 . 1 1 38 38 SER CB C 13 59.932 0.02 . . . . . . 38 SER CB . 26619 1 238 . 1 1 38 38 SER H H 1 8.192 0.02 . . . . . . 38 SER CB . 26619 1 239 . 1 1 38 38 SER N N 15 110.010 0.02 . . . . . . 38 SER N . 26619 1 240 . 1 1 39 39 LYS CA C 13 53.703 0.02 . . . . . . 39 LYS CA . 26619 1 241 . 1 1 39 39 LYS CB C 13 31.151 0.02 . . . . . . 39 LYS CB . 26619 1 242 . 1 1 39 39 LYS H H 1 7.798 0.02 . . . . . . 39 LYS CB . 26619 1 243 . 1 1 39 39 LYS N N 15 119.094 0.02 . . . . . . 39 LYS N . 26619 1 244 . 1 1 40 40 GLY CA C 13 44.568 0.02 . . . . . . 40 GLY CA . 26619 1 245 . 1 1 40 40 GLY H H 1 7.663 0.02 . . . . . . 40 GLY CA . 26619 1 246 . 1 1 40 40 GLY N N 15 107.727 0.02 . . . . . . 40 GLY N . 26619 1 247 . 1 1 41 41 ASN CA C 13 50.946 0.02 . . . . . . 41 ASN CA . 26619 1 248 . 1 1 41 41 ASN CB C 13 36.766 0.02 . . . . . . 41 ASN CB . 26619 1 249 . 1 1 41 41 ASN H H 1 7.547 0.02 . . . . . . 41 ASN CB . 26619 1 250 . 1 1 41 41 ASN N N 15 114.086 0.02 . . . . . . 41 ASN N . 26619 1 251 . 1 1 42 42 LEU CA C 13 56.857 0.02 . . . . . . 42 LEU CA . 26619 1 252 . 1 1 42 42 LEU CB C 13 37.495 0.02 . . . . . . 42 LEU CB . 26619 1 253 . 1 1 42 42 LEU CD1 C 13 20.236 0.02 . . . . . . 42 LEU CD1 . 26619 1 254 . 1 1 42 42 LEU CD2 C 13 24.185 0.02 . . . . . . 42 LEU CD2 . 26619 1 255 . 1 1 42 42 LEU H H 1 8.114 0.02 . . . . . . 42 LEU CD2 . 26619 1 256 . 1 1 42 42 LEU HD11 H 1 0.194 0.02 . . . . . . 42 LEU MD1 . 26619 1 257 . 1 1 42 42 LEU HD12 H 1 0.194 0.02 . . . . . . 42 LEU MD1 . 26619 1 258 . 1 1 42 42 LEU HD13 H 1 0.194 0.02 . . . . . . 42 LEU MD1 . 26619 1 259 . 1 1 42 42 LEU HD21 H 1 0.116 0.02 . . . . . . 42 LEU MD2 . 26619 1 260 . 1 1 42 42 LEU HD22 H 1 0.116 0.02 . . . . . . 42 LEU MD2 . 26619 1 261 . 1 1 42 42 LEU HD23 H 1 0.116 0.02 . . . . . . 42 LEU MD2 . 26619 1 262 . 1 1 42 42 LEU N N 15 122.424 0.02 . . . . . . 42 LEU N . 26619 1 263 . 1 1 43 43 ALA CA C 13 51.256 0.02 . . . . . . 43 ALA CA . 26619 1 264 . 1 1 43 43 ALA CB C 13 15.834 0.02 . . . . . . 43 ALA CB . 26619 1 265 . 1 1 43 43 ALA H H 1 8.147 0.02 . . . . . . 43 ALA CB . 26619 1 266 . 1 1 43 43 ALA HB1 H 1 1.576 0.02 . . . . . . 43 ALA MB . 26619 1 267 . 1 1 43 43 ALA HB2 H 1 1.576 0.02 . . . . . . 43 ALA MB . 26619 1 268 . 1 1 43 43 ALA HB3 H 1 1.576 0.02 . . . . . . 43 ALA MB . 26619 1 269 . 1 1 43 43 ALA N N 15 116.656 0.02 . . . . . . 43 ALA N . 26619 1 270 . 1 1 44 44 ASP CA C 13 53.702 0.02 . . . . . . 44 ASP CA . 26619 1 271 . 1 1 44 44 ASP CB C 13 38.970 0.02 . . . . . . 44 ASP CB . 26619 1 272 . 1 1 44 44 ASP H H 1 7.289 0.02 . . . . . . 44 ASP CB . 26619 1 273 . 1 1 44 44 ASP N N 15 114.351 0.02 . . . . . . 44 ASP N . 26619 1 274 . 1 1 45 45 VAL CA C 13 58.947 0.02 . . . . . . 45 VAL CA . 26619 1 275 . 1 1 45 45 VAL CB C 13 29.289 0.02 . . . . . . 45 VAL CB . 26619 1 276 . 1 1 45 45 VAL CG1 C 13 19.461 0.02 . . . . . . 45 VAL CG1 . 26619 1 277 . 1 1 45 45 VAL CG2 C 13 15.129 0.02 . . . . . . 45 VAL CG2 . 26619 1 278 . 1 1 45 45 VAL H H 1 7.262 0.02 . . . . . . 45 VAL CG2 . 26619 1 279 . 1 1 45 45 VAL HG11 H 1 0.908 0.02 . . . . . . 45 VAL MG1 . 26619 1 280 . 1 1 45 45 VAL HG12 H 1 0.908 0.02 . . . . . . 45 VAL MG1 . 26619 1 281 . 1 1 45 45 VAL HG13 H 1 0.908 0.02 . . . . . . 45 VAL MG1 . 26619 1 282 . 1 1 45 45 VAL HG21 H 1 0.873 0.02 . . . . . . 45 VAL MG2 . 26619 1 283 . 1 1 45 45 VAL HG22 H 1 0.873 0.02 . . . . . . 45 VAL MG2 . 26619 1 284 . 1 1 45 45 VAL HG23 H 1 0.873 0.02 . . . . . . 45 VAL MG2 . 26619 1 285 . 1 1 45 45 VAL N N 15 109.997 0.02 . . . . . . 45 VAL N . 26619 1 286 . 1 1 46 46 ALA CA C 13 46.992 0.02 . . . . . . 46 ALA CA . 26619 1 287 . 1 1 46 46 ALA CB C 13 15.565 0.02 . . . . . . 46 ALA CB . 26619 1 288 . 1 1 46 46 ALA H H 1 8.450 0.02 . . . . . . 46 ALA CB . 26619 1 289 . 1 1 46 46 ALA HB1 H 1 1.038 0.02 . . . . . . 46 ALA MB . 26619 1 290 . 1 1 46 46 ALA HB2 H 1 1.038 0.02 . . . . . . 46 ALA MB . 26619 1 291 . 1 1 46 46 ALA HB3 H 1 1.038 0.02 . . . . . . 46 ALA MB . 26619 1 292 . 1 1 46 46 ALA N N 15 125.222 0.02 . . . . . . 46 ALA N . 26619 1 293 . 1 1 47 47 PRO CA C 13 61.854 0.02 . . . . . . 47 PRO CA . 26619 1 294 . 1 1 47 47 PRO CB C 13 28.786 0.02 . . . . . . 47 PRO CB . 26619 1 295 . 1 1 48 48 GLY CA C 13 43.046 0.02 . . . . . . 48 GLY CA . 26619 1 296 . 1 1 48 48 GLY H H 1 8.603 0.02 . . . . . . 48 GLY CA . 26619 1 297 . 1 1 48 48 GLY N N 15 111.887 0.02 . . . . . . 48 GLY N . 26619 1 298 . 1 1 49 49 LYS CA C 13 50.696 0.02 . . . . . . 49 LYS CA . 26619 1 299 . 1 1 49 49 LYS CB C 13 30.651 0.02 . . . . . . 49 LYS CB . 26619 1 300 . 1 1 49 49 LYS H H 1 7.869 0.02 . . . . . . 49 LYS CB . 26619 1 301 . 1 1 49 49 LYS N N 15 119.389 0.02 . . . . . . 49 LYS N . 26619 1 302 . 1 1 50 50 SER CA C 13 54.312 0.02 . . . . . . 50 SER CA . 26619 1 303 . 1 1 50 50 SER CB C 13 65.135 0.02 . . . . . . 50 SER CB . 26619 1 304 . 1 1 50 50 SER H H 1 8.056 0.02 . . . . . . 50 SER CB . 26619 1 305 . 1 1 50 50 SER N N 15 113.239 0.02 . . . . . . 50 SER N . 26619 1 306 . 1 1 51 51 ILE CA C 13 56.152 0.02 . . . . . . 51 ILE CA . 26619 1 307 . 1 1 51 51 ILE CB C 13 34.060 0.02 . . . . . . 51 ILE CB . 26619 1 308 . 1 1 51 51 ILE CD1 C 13 7.635 0.02 . . . . . . 51 ILE CD1 . 26619 1 309 . 1 1 51 51 ILE CG1 C 13 25.152 0.02 . . . . . . 51 ILE CG1 . 26619 1 310 . 1 1 51 51 ILE CG2 C 13 16.068 0.02 . . . . . . 51 ILE CG2 . 26619 1 311 . 1 1 51 51 ILE H H 1 8.470 0.02 . . . . . . 51 ILE CG2 . 26619 1 312 . 1 1 51 51 ILE HD11 H 1 -0.446 0.02 . . . . . . 51 ILE MD1 . 26619 1 313 . 1 1 51 51 ILE HD12 H 1 -0.446 0.02 . . . . . . 51 ILE MD1 . 26619 1 314 . 1 1 51 51 ILE HD13 H 1 -0.446 0.02 . . . . . . 51 ILE MD1 . 26619 1 315 . 1 1 51 51 ILE HG21 H 1 0.767 0.02 . . . . . . 51 ILE MG2 . 26619 1 316 . 1 1 51 51 ILE HG22 H 1 0.767 0.02 . . . . . . 51 ILE MG2 . 26619 1 317 . 1 1 51 51 ILE HG23 H 1 0.767 0.02 . . . . . . 51 ILE MG2 . 26619 1 318 . 1 1 51 51 ILE N N 15 123.625 0.02 . . . . . . 51 ILE N . 26619 1 319 . 1 1 52 52 GLY CA C 13 45.037 0.02 . . . . . . 52 GLY CA . 26619 1 320 . 1 1 52 52 GLY H H 1 9.218 0.02 . . . . . . 52 GLY CA . 26619 1 321 . 1 1 52 52 GLY N N 15 113.668 0.02 . . . . . . 52 GLY N . 26619 1 322 . 1 1 53 53 GLY CA C 13 41.611 0.02 . . . . . . 53 GLY CA . 26619 1 323 . 1 1 53 53 GLY H H 1 9.758 0.02 . . . . . . 53 GLY CA . 26619 1 324 . 1 1 53 53 GLY N N 15 107.017 0.02 . . . . . . 53 GLY N . 26619 1 325 . 1 1 54 54 ASP CA C 13 52.561 0.02 . . . . . . 54 ASP CA . 26619 1 326 . 1 1 54 54 ASP CB C 13 40.223 0.02 . . . . . . 54 ASP CB . 26619 1 327 . 1 1 54 54 ASP H H 1 8.528 0.02 . . . . . . 54 ASP CB . 26619 1 328 . 1 1 54 54 ASP N N 15 121.270 0.02 . . . . . . 54 ASP N . 26619 1 329 . 1 1 55 55 ILE CA C 13 58.879 0.02 . . . . . . 55 ILE CA . 26619 1 330 . 1 1 55 55 ILE CB C 13 35.894 0.02 . . . . . . 55 ILE CB . 26619 1 331 . 1 1 55 55 ILE CD1 C 13 9.198 0.02 . . . . . . 55 ILE CD1 . 26619 1 332 . 1 1 55 55 ILE CG1 C 13 25.626 0.02 . . . . . . 55 ILE CG1 . 26619 1 333 . 1 1 55 55 ILE CG2 C 13 14.227 0.02 . . . . . . 55 ILE CG2 . 26619 1 334 . 1 1 55 55 ILE H H 1 8.288 0.02 . . . . . . 55 ILE CG2 . 26619 1 335 . 1 1 55 55 ILE HD11 H 1 0.897 0.02 . . . . . . 55 ILE MD1 . 26619 1 336 . 1 1 55 55 ILE HD12 H 1 0.897 0.02 . . . . . . 55 ILE MD1 . 26619 1 337 . 1 1 55 55 ILE HD13 H 1 0.897 0.02 . . . . . . 55 ILE MD1 . 26619 1 338 . 1 1 55 55 ILE HG21 H 1 0.871 0.02 . . . . . . 55 ILE MG2 . 26619 1 339 . 1 1 55 55 ILE HG22 H 1 0.871 0.02 . . . . . . 55 ILE MG2 . 26619 1 340 . 1 1 55 55 ILE HG23 H 1 0.871 0.02 . . . . . . 55 ILE MG2 . 26619 1 341 . 1 1 55 55 ILE N N 15 118.438 0.02 . . . . . . 55 ILE N . 26619 1 342 . 1 1 56 56 PHE CA C 13 53.203 0.02 . . . . . . 56 PHE CA . 26619 1 343 . 1 1 56 56 PHE CB C 13 38.739 0.02 . . . . . . 56 PHE CB . 26619 1 344 . 1 1 56 56 PHE H H 1 9.158 0.02 . . . . . . 56 PHE CB . 26619 1 345 . 1 1 56 56 PHE N N 15 131.287 0.02 . . . . . . 56 PHE N . 26619 1 346 . 1 1 57 57 SER CA C 13 57.471 0.02 . . . . . . 57 SER CA . 26619 1 347 . 1 1 57 57 SER CB C 13 60.358 0.02 . . . . . . 57 SER CB . 26619 1 348 . 1 1 58 58 ASN CA C 13 50.429 0.02 . . . . . . 58 ASN CA . 26619 1 349 . 1 1 58 58 ASN CB C 13 34.834 0.02 . . . . . . 58 ASN CB . 26619 1 350 . 1 1 58 58 ASN H H 1 6.361 0.02 . . . . . . 58 ASN CB . 26619 1 351 . 1 1 58 58 ASN N N 15 117.250 0.02 . . . . . . 58 ASN N . 26619 1 352 . 1 1 59 59 ARG CA C 13 56.422 0.02 . . . . . . 59 ARG CA . 26619 1 353 . 1 1 59 59 ARG CB C 13 27.337 0.02 . . . . . . 59 ARG CB . 26619 1 354 . 1 1 59 59 ARG H H 1 7.823 0.02 . . . . . . 59 ARG CB . 26619 1 355 . 1 1 59 59 ARG N N 15 119.535 0.02 . . . . . . 59 ARG N . 26619 1 356 . 1 1 60 60 GLU CA C 13 54.340 0.02 . . . . . . 60 GLU CA . 26619 1 357 . 1 1 60 60 GLU CB C 13 26.995 0.02 . . . . . . 60 GLU CB . 26619 1 358 . 1 1 60 60 GLU H H 1 8.182 0.02 . . . . . . 60 GLU CB . 26619 1 359 . 1 1 60 60 GLU N N 15 115.043 0.02 . . . . . . 60 GLU N . 26619 1 360 . 1 1 61 61 GLY CA C 13 43.928 0.02 . . . . . . 61 GLY CA . 26619 1 361 . 1 1 61 61 GLY H H 1 7.595 0.02 . . . . . . 61 GLY CA . 26619 1 362 . 1 1 61 61 GLY N N 15 106.924 0.02 . . . . . . 61 GLY N . 26619 1 363 . 1 1 62 62 LYS CA C 13 55.680 0.02 . . . . . . 62 LYS CA . 26619 1 364 . 1 1 62 62 LYS CB C 13 30.600 0.02 . . . . . . 62 LYS CB . 26619 1 365 . 1 1 62 62 LYS H H 1 7.857 0.02 . . . . . . 62 LYS CB . 26619 1 366 . 1 1 62 62 LYS N N 15 117.427 0.02 . . . . . . 62 LYS N . 26619 1 367 . 1 1 63 63 LEU CA C 13 48.235 0.02 . . . . . . 63 LEU CA . 26619 1 368 . 1 1 63 63 LEU CB C 13 36.050 0.02 . . . . . . 63 LEU CB . 26619 1 369 . 1 1 63 63 LEU CD1 C 13 21.854 0.02 . . . . . . 63 LEU CD1 . 26619 1 370 . 1 1 63 63 LEU CD2 C 13 19.105 0.02 . . . . . . 63 LEU CD2 . 26619 1 371 . 1 1 63 63 LEU H H 1 7.518 0.02 . . . . . . 63 LEU CD2 . 26619 1 372 . 1 1 63 63 LEU HD11 H 1 -1.038 0.02 . . . . . . 63 LEU MD1 . 26619 1 373 . 1 1 63 63 LEU HD12 H 1 -1.038 0.02 . . . . . . 63 LEU MD1 . 26619 1 374 . 1 1 63 63 LEU HD13 H 1 -1.038 0.02 . . . . . . 63 LEU MD1 . 26619 1 375 . 1 1 63 63 LEU HD21 H 1 -1.029 0.02 . . . . . . 63 LEU MD2 . 26619 1 376 . 1 1 63 63 LEU HD22 H 1 -1.029 0.02 . . . . . . 63 LEU MD2 . 26619 1 377 . 1 1 63 63 LEU HD23 H 1 -1.029 0.02 . . . . . . 63 LEU MD2 . 26619 1 378 . 1 1 63 63 LEU N N 15 118.304 0.02 . . . . . . 63 LEU N . 26619 1 379 . 1 1 64 64 PRO CA C 13 61.092 0.02 . . . . . . 64 PRO CA . 26619 1 380 . 1 1 64 64 PRO CB C 13 29.323 0.02 . . . . . . 64 PRO CB . 26619 1 381 . 1 1 65 65 GLY CA C 13 41.439 0.02 . . . . . . 65 GLY CA . 26619 1 382 . 1 1 65 65 GLY H H 1 8.698 0.02 . . . . . . 65 GLY CA . 26619 1 383 . 1 1 65 65 GLY N N 15 114.555 0.02 . . . . . . 65 GLY N . 26619 1 384 . 1 1 66 66 LYS CA C 13 53.814 0.02 . . . . . . 66 LYS CA . 26619 1 385 . 1 1 66 66 LYS CB C 13 32.878 0.02 . . . . . . 66 LYS CB . 26619 1 386 . 1 1 66 66 LYS H H 1 8.199 0.02 . . . . . . 66 LYS CB . 26619 1 387 . 1 1 66 66 LYS N N 15 120.574 0.02 . . . . . . 66 LYS N . 26619 1 388 . 1 1 67 67 SER CA C 13 57.965 0.02 . . . . . . 67 SER CA . 26619 1 389 . 1 1 67 67 SER CB C 13 60.007 0.02 . . . . . . 67 SER CB . 26619 1 390 . 1 1 68 68 GLY CA C 13 42.870 0.02 . . . . . . 68 GLY CA . 26619 1 391 . 1 1 68 68 GLY H H 1 8.924 0.02 . . . . . . 68 GLY CA . 26619 1 392 . 1 1 68 68 GLY N N 15 115.452 0.02 . . . . . . 68 GLY N . 26619 1 393 . 1 1 69 69 ARG CA C 13 53.224 0.02 . . . . . . 69 ARG CA . 26619 1 394 . 1 1 69 69 ARG CB C 13 29.418 0.02 . . . . . . 69 ARG CB . 26619 1 395 . 1 1 69 69 ARG H H 1 8.065 0.02 . . . . . . 69 ARG CB . 26619 1 396 . 1 1 69 69 ARG N N 15 121.505 0.02 . . . . . . 69 ARG N . 26619 1 397 . 1 1 70 70 THR CA C 13 58.117 0.02 . . . . . . 70 THR CA . 26619 1 398 . 1 1 70 70 THR CB C 13 68.984 0.02 . . . . . . 70 THR CB . 26619 1 399 . 1 1 70 70 THR CG2 C 13 18.942 0.02 . . . . . . 70 THR CG2 . 26619 1 400 . 1 1 70 70 THR H H 1 8.194 0.02 . . . . . . 70 THR CG2 . 26619 1 401 . 1 1 70 70 THR HG21 H 1 1.181 0.02 . . . . . . 70 THR MG2 . 26619 1 402 . 1 1 70 70 THR HG22 H 1 1.181 0.02 . . . . . . 70 THR MG2 . 26619 1 403 . 1 1 70 70 THR HG23 H 1 1.181 0.02 . . . . . . 70 THR MG2 . 26619 1 404 . 1 1 70 70 THR N N 15 122.426 0.02 . . . . . . 70 THR N . 26619 1 405 . 1 1 71 71 TRP CA C 13 54.200 0.02 . . . . . . 71 TRP CA . 26619 1 406 . 1 1 71 71 TRP CB C 13 29.520 0.02 . . . . . . 71 TRP CB . 26619 1 407 . 1 1 71 71 TRP H H 1 9.168 0.02 . . . . . . 71 TRP CB . 26619 1 408 . 1 1 71 71 TRP HE1 H 1 8.878 0.02 . . . . . . 71 TRP ME . 26619 1 409 . 1 1 71 71 TRP N N 15 124.489 0.02 . . . . . . 71 TRP N . 26619 1 410 . 1 1 71 71 TRP NE1 N 15 125.527 0.02 . . . . . . 71 TRP NE . 26619 1 411 . 1 1 72 72 ARG CA C 13 51.949 0.02 . . . . . . 72 ARG CA . 26619 1 412 . 1 1 72 72 ARG CB C 13 32.001 0.02 . . . . . . 72 ARG CB . 26619 1 413 . 1 1 72 72 ARG H H 1 8.647 0.02 . . . . . . 72 ARG CB . 26619 1 414 . 1 1 72 72 ARG N N 15 121.703 0.02 . . . . . . 72 ARG N . 26619 1 415 . 1 1 73 73 GLU CA C 13 50.331 0.02 . . . . . . 73 GLU CA . 26619 1 416 . 1 1 73 73 GLU CB C 13 34.181 0.02 . . . . . . 73 GLU CB . 26619 1 417 . 1 1 73 73 GLU H H 1 8.158 0.02 . . . . . . 73 GLU CB . 26619 1 418 . 1 1 73 73 GLU N N 15 114.067 0.02 . . . . . . 73 GLU N . 26619 1 419 . 1 1 74 74 ALA CA C 13 49.862 0.02 . . . . . . 74 ALA CA . 26619 1 420 . 1 1 74 74 ALA CB C 13 19.779 0.02 . . . . . . 74 ALA CB . 26619 1 421 . 1 1 74 74 ALA H H 1 9.166 0.02 . . . . . . 74 ALA CB . 26619 1 422 . 1 1 74 74 ALA HB1 H 1 1.239 0.02 . . . . . . 74 ALA MB . 26619 1 423 . 1 1 74 74 ALA HB2 H 1 1.239 0.02 . . . . . . 74 ALA MB . 26619 1 424 . 1 1 74 74 ALA HB3 H 1 1.239 0.02 . . . . . . 74 ALA MB . 26619 1 425 . 1 1 74 74 ALA N N 15 120.054 0.02 . . . . . . 74 ALA N . 26619 1 426 . 1 1 75 75 ASP CA C 13 52.907 0.02 . . . . . . 75 ASP CA . 26619 1 427 . 1 1 75 75 ASP CB C 13 37.947 0.02 . . . . . . 75 ASP CB . 26619 1 428 . 1 1 75 75 ASP H H 1 9.633 0.02 . . . . . . 75 ASP CB . 26619 1 429 . 1 1 75 75 ASP N N 15 123.582 0.02 . . . . . . 75 ASP N . 26619 1 430 . 1 1 76 76 ILE CA C 13 53.524 0.02 . . . . . . 76 ILE CA . 26619 1 431 . 1 1 76 76 ILE CB C 13 36.120 0.02 . . . . . . 76 ILE CB . 26619 1 432 . 1 1 76 76 ILE CD1 C 13 5.711 0.02 . . . . . . 76 ILE CD1 . 26619 1 433 . 1 1 76 76 ILE CG2 C 13 12.483 0.02 . . . . . . 76 ILE CG2 . 26619 1 434 . 1 1 76 76 ILE H H 1 7.814 0.02 . . . . . . 76 ILE CG2 . 26619 1 435 . 1 1 76 76 ILE HD11 H 1 0.331 0.02 . . . . . . 76 ILE MD1 . 26619 1 436 . 1 1 76 76 ILE HD12 H 1 0.331 0.02 . . . . . . 76 ILE MD1 . 26619 1 437 . 1 1 76 76 ILE HD13 H 1 0.331 0.02 . . . . . . 76 ILE MD1 . 26619 1 438 . 1 1 76 76 ILE HG21 H 1 -0.275 0.02 . . . . . . 76 ILE MG2 . 26619 1 439 . 1 1 76 76 ILE HG22 H 1 -0.275 0.02 . . . . . . 76 ILE MG2 . 26619 1 440 . 1 1 76 76 ILE HG23 H 1 -0.275 0.02 . . . . . . 76 ILE MG2 . 26619 1 441 . 1 1 76 76 ILE N N 15 126.824 0.02 . . . . . . 76 ILE N . 26619 1 442 . 1 1 77 77 ASN CA C 13 52.125 0.02 . . . . . . 77 ASN CA . 26619 1 443 . 1 1 77 77 ASN CB C 13 33.533 0.02 . . . . . . 77 ASN CB . 26619 1 444 . 1 1 77 77 ASN H H 1 8.782 0.02 . . . . . . 77 ASN CB . 26619 1 445 . 1 1 77 77 ASN N N 15 115.531 0.02 . . . . . . 77 ASN N . 26619 1 446 . 1 1 78 78 TYR CA C 13 57.739 0.02 . . . . . . 78 TYR CA . 26619 1 447 . 1 1 78 78 TYR CB C 13 35.562 0.02 . . . . . . 78 TYR CB . 26619 1 448 . 1 1 78 78 TYR H H 1 8.992 0.02 . . . . . . 78 TYR CB . 26619 1 449 . 1 1 78 78 TYR N N 15 121.690 0.02 . . . . . . 78 TYR N . 26619 1 450 . 1 1 79 79 THR CA C 13 60.536 0.02 . . . . . . 79 THR CA . 26619 1 451 . 1 1 79 79 THR CB C 13 67.407 0.02 . . . . . . 79 THR CB . 26619 1 452 . 1 1 79 79 THR CG2 C 13 19.371 0.02 . . . . . . 79 THR CG2 . 26619 1 453 . 1 1 79 79 THR H H 1 8.020 0.02 . . . . . . 79 THR CG2 . 26619 1 454 . 1 1 79 79 THR HG21 H 1 1.016 0.02 . . . . . . 79 THR MG2 . 26619 1 455 . 1 1 79 79 THR HG22 H 1 1.016 0.02 . . . . . . 79 THR MG2 . 26619 1 456 . 1 1 79 79 THR HG23 H 1 1.016 0.02 . . . . . . 79 THR MG2 . 26619 1 457 . 1 1 79 79 THR N N 15 119.772 0.02 . . . . . . 79 THR N . 26619 1 458 . 1 1 80 80 SER CA C 13 55.671 0.02 . . . . . . 80 SER CA . 26619 1 459 . 1 1 80 80 SER CB C 13 61.913 0.02 . . . . . . 80 SER CB . 26619 1 460 . 1 1 80 80 SER H H 1 7.237 0.02 . . . . . . 80 SER CB . 26619 1 461 . 1 1 80 80 SER N N 15 113.106 0.02 . . . . . . 80 SER N . 26619 1 462 . 1 1 81 81 GLY CA C 13 41.927 0.02 . . . . . . 81 GLY CA . 26619 1 463 . 1 1 81 81 GLY H H 1 8.800 0.02 . . . . . . 81 GLY CA . 26619 1 464 . 1 1 81 81 GLY N N 15 108.019 0.02 . . . . . . 81 GLY N . 26619 1 465 . 1 1 82 82 PHE CA C 13 57.504 0.02 . . . . . . 82 PHE CA . 26619 1 466 . 1 1 82 82 PHE CB C 13 36.834 0.02 . . . . . . 82 PHE CB . 26619 1 467 . 1 1 82 82 PHE H H 1 8.863 0.02 . . . . . . 82 PHE CB . 26619 1 468 . 1 1 82 82 PHE N N 15 122.416 0.02 . . . . . . 82 PHE N . 26619 1 469 . 1 1 83 83 ARG CA C 13 55.812 0.02 . . . . . . 83 ARG CA . 26619 1 470 . 1 1 83 83 ARG CB C 13 29.214 0.02 . . . . . . 83 ARG CB . 26619 1 471 . 1 1 83 83 ARG H H 1 8.244 0.02 . . . . . . 83 ARG CB . 26619 1 472 . 1 1 83 83 ARG N N 15 119.010 0.02 . . . . . . 83 ARG N . 26619 1 473 . 1 1 84 84 ASN CA C 13 49.194 0.02 . . . . . . 84 ASN CA . 26619 1 474 . 1 1 84 84 ASN CB C 13 36.239 0.02 . . . . . . 84 ASN CB . 26619 1 475 . 1 1 84 84 ASN H H 1 8.977 0.02 . . . . . . 84 ASN CB . 26619 1 476 . 1 1 84 84 ASN N N 15 122.183 0.02 . . . . . . 84 ASN N . 26619 1 477 . 1 1 85 85 SER CA C 13 56.379 0.02 . . . . . . 85 SER CA . 26619 1 478 . 1 1 85 85 SER CB C 13 61.989 0.02 . . . . . . 85 SER CB . 26619 1 479 . 1 1 85 85 SER H H 1 8.275 0.02 . . . . . . 85 SER CB . 26619 1 480 . 1 1 85 85 SER N N 15 112.740 0.02 . . . . . . 85 SER N . 26619 1 481 . 1 1 86 86 ASP CA C 13 51.831 0.02 . . . . . . 86 ASP CA . 26619 1 482 . 1 1 86 86 ASP CB C 13 39.708 0.02 . . . . . . 86 ASP CB . 26619 1 483 . 1 1 86 86 ASP H H 1 7.634 0.02 . . . . . . 86 ASP CB . 26619 1 484 . 1 1 86 86 ASP N N 15 122.260 0.02 . . . . . . 86 ASP N . 26619 1 485 . 1 1 87 87 ARG CA C 13 50.865 0.02 . . . . . . 87 ARG CA . 26619 1 486 . 1 1 87 87 ARG CB C 13 30.609 0.02 . . . . . . 87 ARG CB . 26619 1 487 . 1 1 87 87 ARG H H 1 9.518 0.02 . . . . . . 87 ARG CA . 26619 1 488 . 1 1 87 87 ARG N N 15 123.807 0.02 . . . . . . 87 ARG N . 26619 1 489 . 1 1 88 88 ILE CA C 13 56.995 0.02 . . . . . . 88 ILE CA . 26619 1 490 . 1 1 88 88 ILE CB C 13 39.283 0.02 . . . . . . 88 ILE CB . 26619 1 491 . 1 1 88 88 ILE CD1 C 13 12.659 0.02 . . . . . . 88 ILE CD1 . 26619 1 492 . 1 1 88 88 ILE CG2 C 13 15.062 0.02 . . . . . . 88 ILE CG2 . 26619 1 493 . 1 1 88 88 ILE H H 1 9.434 0.02 . . . . . . 88 ILE CG2 . 26619 1 494 . 1 1 88 88 ILE HD11 H 1 1.118 0.02 . . . . . . 88 ILE MD1 . 26619 1 495 . 1 1 88 88 ILE HD12 H 1 1.118 0.02 . . . . . . 88 ILE MD1 . 26619 1 496 . 1 1 88 88 ILE HD13 H 1 1.118 0.02 . . . . . . 88 ILE MD1 . 26619 1 497 . 1 1 88 88 ILE HG21 H 1 1.118 0.02 . . . . . . 88 ILE MG2 . 26619 1 498 . 1 1 88 88 ILE HG22 H 1 1.118 0.02 . . . . . . 88 ILE MG2 . 26619 1 499 . 1 1 88 88 ILE HG23 H 1 1.118 0.02 . . . . . . 88 ILE MG2 . 26619 1 500 . 1 1 88 88 ILE N N 15 123.192 0.02 . . . . . . 88 ILE N . 26619 1 501 . 1 1 89 89 LEU CA C 13 48.733 0.02 . . . . . . 89 ILE CA . 26619 1 502 . 1 1 89 89 LEU CB C 13 40.433 0.02 . . . . . . 89 LEU CB . 26619 1 503 . 1 1 89 89 LEU CD1 C 13 21.791 0.02 . . . . . . 89 LEU CD1 . 26619 1 504 . 1 1 89 89 LEU CD2 C 13 21.658 0.02 . . . . . . 89 LEU CD2 . 26619 1 505 . 1 1 89 89 LEU CG C 13 25.874 0.02 . . . . . . 89 LEU CG . 26619 1 506 . 1 1 89 89 LEU H H 1 9.435 0.02 . . . . . . 89 LEU CG . 26619 1 507 . 1 1 89 89 LEU HD11 H 1 0.414 0.02 . . . . . . 89 LEU MD1 . 26619 1 508 . 1 1 89 89 LEU HD12 H 1 0.414 0.02 . . . . . . 89 LEU MD1 . 26619 1 509 . 1 1 89 89 LEU HD13 H 1 0.414 0.02 . . . . . . 89 LEU MD1 . 26619 1 510 . 1 1 89 89 LEU HD21 H 1 0.673 0.02 . . . . . . 89 LEU MD2 . 26619 1 511 . 1 1 89 89 LEU HD22 H 1 0.673 0.02 . . . . . . 89 LEU MD2 . 26619 1 512 . 1 1 89 89 LEU HD23 H 1 0.673 0.02 . . . . . . 89 LEU MD2 . 26619 1 513 . 1 1 89 89 LEU N N 15 130.892 0.02 . . . . . . 89 LEU N . 26619 1 514 . 1 1 90 90 TYR CA C 13 51.181 0.02 . . . . . . 90 TYR CA . 26619 1 515 . 1 1 90 90 TYR CB C 13 39.454 0.02 . . . . . . 90 TYR CB . 26619 1 516 . 1 1 90 90 TYR H H 1 9.354 0.02 . . . . . . 90 TYR CB . 26619 1 517 . 1 1 90 90 TYR N N 15 118.652 0.02 . . . . . . 90 TYR N . 26619 1 518 . 1 1 91 91 SER CA C 13 53.693 0.02 . . . . . . 91 SER CA . 26619 1 519 . 1 1 91 91 SER CB C 13 61.751 0.02 . . . . . . 91 SER CB . 26619 1 520 . 1 1 91 91 SER H H 1 8.836 0.02 . . . . . . 91 SER CB . 26619 1 521 . 1 1 91 91 SER N N 15 120.948 0.02 . . . . . . 91 SER N . 26619 1 522 . 1 1 92 92 SER CA C 13 56.913 0.02 . . . . . . 92 SER CA . 26619 1 523 . 1 1 92 92 SER CB C 13 59.671 0.02 . . . . . . 92 SER CB . 26619 1 524 . 1 1 92 92 SER H H 1 8.044 0.02 . . . . . . 92 SER CB . 26619 1 525 . 1 1 92 92 SER N N 15 113.580 0.02 . . . . . . 92 SER N . 26619 1 526 . 1 1 93 93 ASP CA C 13 49.337 0.02 . . . . . . 93 ASP CA . 26619 1 527 . 1 1 93 93 ASP CB C 13 35.062 0.02 . . . . . . 93 ASP CB . 26619 1 528 . 1 1 93 93 ASP H H 1 8.016 0.02 . . . . . . 93 ASP CB . 26619 1 529 . 1 1 93 93 ASP N N 15 115.071 0.02 . . . . . . 93 ASP N . 26619 1 530 . 1 1 94 94 TRP CA C 13 55.737 0.02 . . . . . . 94 TRP CA . 26619 1 531 . 1 1 94 94 TRP CB C 13 22.416 0.02 . . . . . . 94 TRP CB . 26619 1 532 . 1 1 94 94 TRP H H 1 7.180 0.02 . . . . . . 94 TRP CB . 26619 1 533 . 1 1 94 94 TRP HE1 H 1 9.609 0.02 . . . . . . 94 TRP ME . 26619 1 534 . 1 1 94 94 TRP N N 15 115.347 0.02 . . . . . . 94 TRP N . 26619 1 535 . 1 1 94 94 TRP NE1 N 15 127.673 0.02 . . . . . . 94 TRP NE . 26619 1 536 . 1 1 95 95 LEU CA C 13 53.171 0.02 . . . . . . 95 LEU CA . 26619 1 537 . 1 1 95 95 LEU CB C 13 40.729 0.02 . . . . . . 95 LEU CB . 26619 1 538 . 1 1 95 95 LEU CD1 C 13 22.594 0.02 . . . . . . 95 LEU CD1 . 26619 1 539 . 1 1 95 95 LEU CD2 C 13 21.427 0.02 . . . . . . 95 LEU CD2 . 26619 1 540 . 1 1 95 95 LEU H H 1 8.146 0.02 . . . . . . 95 LEU CD2 . 26619 1 541 . 1 1 95 95 LEU HD11 H 1 0.955 0.02 . . . . . . 95 LEU MD1 . 26619 1 542 . 1 1 95 95 LEU HD12 H 1 0.955 0.02 . . . . . . 95 LEU MD1 . 26619 1 543 . 1 1 95 95 LEU HD13 H 1 0.955 0.02 . . . . . . 95 LEU MD1 . 26619 1 544 . 1 1 95 95 LEU HD21 H 1 1.050 0.02 . . . . . . 95 LEU MD2 . 26619 1 545 . 1 1 95 95 LEU HD22 H 1 1.050 0.02 . . . . . . 95 LEU MD2 . 26619 1 546 . 1 1 95 95 LEU HD23 H 1 1.050 0.02 . . . . . . 95 LEU MD2 . 26619 1 547 . 1 1 95 95 LEU N N 15 119.482 0.02 . . . . . . 95 LEU N . 26619 1 548 . 1 1 96 96 ILE CA C 13 58.739 0.02 . . . . . . 96 ILE CA . 26619 1 549 . 1 1 96 96 ILE CB C 13 37.106 0.02 . . . . . . 96 ILE CB . 26619 1 550 . 1 1 96 96 ILE CD1 C 13 11.298 0.02 . . . . . . 96 ILE CD1 . 26619 1 551 . 1 1 96 96 ILE CG1 C 13 24.540 0.02 . . . . . . 96 ILE CG1 . 26619 1 552 . 1 1 96 96 ILE CG2 C 13 16.379 0.02 . . . . . . 96 ILE CG2 . 26619 1 553 . 1 1 96 96 ILE H H 1 8.804 0.02 . . . . . . 96 ILE CG2 . 26619 1 554 . 1 1 96 96 ILE HD11 H 1 1.057 0.02 . . . . . . 96 ILE MD1 . 26619 1 555 . 1 1 96 96 ILE HD12 H 1 1.057 0.02 . . . . . . 96 ILE MD1 . 26619 1 556 . 1 1 96 96 ILE HD13 H 1 1.057 0.02 . . . . . . 96 ILE MD1 . 26619 1 557 . 1 1 96 96 ILE HG21 H 1 1.155 0.02 . . . . . . 96 ILE MG2 . 26619 1 558 . 1 1 96 96 ILE HG22 H 1 1.155 0.02 . . . . . . 96 ILE MG2 . 26619 1 559 . 1 1 96 96 ILE HG23 H 1 1.155 0.02 . . . . . . 96 ILE MG2 . 26619 1 560 . 1 1 96 96 ILE N N 15 118.647 0.02 . . . . . . 96 ILE N . 26619 1 561 . 1 1 97 97 TYR CA C 13 53.867 0.02 . . . . . . 97 TYR CA . 26619 1 562 . 1 1 97 97 TYR CB C 13 41.942 0.02 . . . . . . 97 TYR CB . 26619 1 563 . 1 1 97 97 TYR H H 1 10.359 0.02 . . . . . . 97 TYR CB . 26619 1 564 . 1 1 97 97 TYR N N 15 129.404 0.02 . . . . . . 97 TYR N . 26619 1 565 . 1 1 98 98 LYS CA C 13 51.567 0.02 . . . . . . 98 LYS CA . 26619 1 566 . 1 1 98 98 LYS CB C 13 35.791 0.02 . . . . . . 98 LYS CB . 26619 1 567 . 1 1 98 98 LYS H H 1 9.562 0.02 . . . . . . 98 LYS CB . 26619 1 568 . 1 1 98 98 LYS N N 15 116.518 0.02 . . . . . . 98 LYS N . 26619 1 569 . 1 1 99 99 THR CA C 13 57.106 0.02 . . . . . . 99 THR CA . 26619 1 570 . 1 1 99 99 THR CB C 13 67.453 0.02 . . . . . . 99 THR CB . 26619 1 571 . 1 1 99 99 THR CG2 C 13 16.754 0.02 . . . . . . 99 THR CG2 . 26619 1 572 . 1 1 99 99 THR H H 1 8.806 0.02 . . . . . . 99 THR CG2 . 26619 1 573 . 1 1 99 99 THR HG21 H 1 0.882 0.02 . . . . . . 99 THR MG2 . 26619 1 574 . 1 1 99 99 THR HG22 H 1 0.882 0.02 . . . . . . 99 THR MG2 . 26619 1 575 . 1 1 99 99 THR HG23 H 1 0.882 0.02 . . . . . . 99 THR MG2 . 26619 1 576 . 1 1 99 99 THR N N 15 115.836 0.02 . . . . . . 99 THR N . 26619 1 577 . 1 1 100 100 THR CA C 13 58.056 0.02 . . . . . . 100 THR CA . 26619 1 578 . 1 1 100 100 THR CB C 13 66.770 0.02 . . . . . . 100 THR CB . 26619 1 579 . 1 1 100 100 THR CG2 C 13 19.307 0.02 . . . . . . 100 THR CG2 . 26619 1 580 . 1 1 100 100 THR H H 1 9.037 0.02 . . . . . . 100 THR CG2 . 26619 1 581 . 1 1 100 100 THR HG21 H 1 1.113 0.02 . . . . . . 100 THR MG2 . 26619 1 582 . 1 1 100 100 THR HG22 H 1 1.113 0.02 . . . . . . 100 THR MG2 . 26619 1 583 . 1 1 100 100 THR HG23 H 1 1.113 0.02 . . . . . . 100 THR MG2 . 26619 1 584 . 1 1 100 100 THR N N 15 117.026 0.02 . . . . . . 100 THR N . 26619 1 585 . 1 1 101 101 ASP CA C 13 49.130 0.02 . . . . . . 101 ASP CA . 26619 1 586 . 1 1 101 101 ASP CB C 13 37.496 0.02 . . . . . . 101 ASP CB . 26619 1 587 . 1 1 101 101 ASP H H 1 8.430 0.02 . . . . . . 101 ASP CB . 26619 1 588 . 1 1 101 101 ASP N N 15 122.929 0.02 . . . . . . 101 ASP N . 26619 1 589 . 1 1 102 102 HIS CA C 13 56.379 0.02 . . . . . . 102 HIS CA . 26619 1 590 . 1 1 102 102 HIS CB C 13 25.172 0.02 . . . . . . 102 HIS CB . 26619 1 591 . 1 1 102 102 HIS H H 1 8.849 0.02 . . . . . . 102 HIS CB . 26619 1 592 . 1 1 102 102 HIS N N 15 117.685 0.02 . . . . . . 102 HIS N . 26619 1 593 . 1 1 103 103 TYR CA C 13 56.007 0.02 . . . . . . 103 TYR CA . 26619 1 594 . 1 1 103 103 TYR CB C 13 32.876 0.02 . . . . . . 103 TYR CB . 26619 1 595 . 1 1 103 103 TYR H H 1 7.277 0.02 . . . . . . 103 TYR CB . 26619 1 596 . 1 1 103 103 TYR N N 15 107.229 0.02 . . . . . . 103 TYR N . 26619 1 597 . 1 1 104 104 GLN CA C 13 55.803 0.02 . . . . . . 104 GLN CA . 26619 1 598 . 1 1 104 104 GLN CB C 13 26.292 0.02 . . . . . . 104 GLN CB . 26619 1 599 . 1 1 104 104 GLN H H 1 7.290 0.02 . . . . . . 104 GLN CB . 26619 1 600 . 1 1 104 104 GLN N N 15 119.272 0.02 . . . . . . 104 GLN N . 26619 1 601 . 1 1 105 105 THR CA C 13 58.086 0.02 . . . . . . 105 THR CA . 26619 1 602 . 1 1 105 105 THR CB C 13 69.640 0.02 . . . . . . 105 THR CB . 26619 1 603 . 1 1 105 105 THR CG2 C 13 19.290 0.02 . . . . . . 105 THR CG2 . 26619 1 604 . 1 1 105 105 THR H H 1 9.843 0.02 . . . . . . 105 THR CG2 . 26619 1 605 . 1 1 105 105 THR HG21 H 1 1.155 0.02 . . . . . . 105 THR MG2 . 26619 1 606 . 1 1 105 105 THR HG22 H 1 1.155 0.02 . . . . . . 105 THR MG2 . 26619 1 607 . 1 1 105 105 THR HG23 H 1 1.155 0.02 . . . . . . 105 THR MG2 . 26619 1 608 . 1 1 105 105 THR N N 15 114.782 0.02 . . . . . . 105 THR N . 26619 1 609 . 1 1 106 106 PHE CA C 13 53.540 0.02 . . . . . . 106 PHE CA . 26619 1 610 . 1 1 106 106 PHE CB C 13 41.821 0.02 . . . . . . 106 PHE CB . 26619 1 611 . 1 1 106 106 PHE H H 1 8.642 0.02 . . . . . . 106 PHE CB . 26619 1 612 . 1 1 106 106 PHE N N 15 118.036 0.02 . . . . . . 106 PHE N . 26619 1 613 . 1 1 107 107 THR CA C 13 58.382 0.02 . . . . . . 107 THR CA . 26619 1 614 . 1 1 107 107 THR CB C 13 69.073 0.02 . . . . . . 107 THR CB . 26619 1 615 . 1 1 107 107 THR CG2 C 13 19.798 0.02 . . . . . . 107 THR CG2 . 26619 1 616 . 1 1 107 107 THR H H 1 9.104 0.02 . . . . . . 107 THR CG2 . 26619 1 617 . 1 1 107 107 THR HG21 H 1 1.178 0.02 . . . . . . 107 THR MG2 . 26619 1 618 . 1 1 107 107 THR HG22 H 1 1.178 0.02 . . . . . . 107 THR MG2 . 26619 1 619 . 1 1 107 107 THR HG23 H 1 1.178 0.02 . . . . . . 107 THR MG2 . 26619 1 620 . 1 1 107 107 THR N N 15 116.185 0.02 . . . . . . 107 THR N . 26619 1 621 . 1 1 108 108 LYS CA C 13 55.459 0.02 . . . . . . 108 LYS CA . 26619 1 622 . 1 1 108 108 LYS CB C 13 30.944 0.02 . . . . . . 108 LYS CB . 26619 1 623 . 1 1 108 108 LYS H H 1 8.926 0.02 . . . . . . 108 LYS CB . 26619 1 624 . 1 1 108 108 LYS N N 15 130.071 0.02 . . . . . . 108 LYS N . 26619 1 625 . 1 1 109 109 ILE CA C 13 59.717 0.02 . . . . . . 109 ILE CA . 26619 1 626 . 1 1 109 109 ILE CB C 13 36.756 0.02 . . . . . . 109 ILE CB . 26619 1 627 . 1 1 109 109 ILE CD1 C 13 11.280 0.02 . . . . . . 109 ILE CD1 . 26619 1 628 . 1 1 109 109 ILE CG1 C 13 24.480 0.02 . . . . . . 109 ILE CG1 . 26619 1 629 . 1 1 109 109 ILE CG2 C 13 15.255 0.02 . . . . . . 109 ILE CG2 . 26619 1 630 . 1 1 109 109 ILE H H 1 8.982 0.02 . . . . . . 109 ILE CG2 . 26619 1 631 . 1 1 109 109 ILE HD11 H 1 0.850 0.02 . . . . . . 109 ILE MD1 . 26619 1 632 . 1 1 109 109 ILE HD12 H 1 0.850 0.02 . . . . . . 109 ILE MD1 . 26619 1 633 . 1 1 109 109 ILE HD13 H 1 0.850 0.02 . . . . . . 109 ILE MD1 . 26619 1 634 . 1 1 109 109 ILE HG21 H 1 0.812 0.02 . . . . . . 109 ILE MG2 . 26619 1 635 . 1 1 109 109 ILE HG22 H 1 0.812 0.02 . . . . . . 109 ILE MG2 . 26619 1 636 . 1 1 109 109 ILE HG23 H 1 0.812 0.02 . . . . . . 109 ILE MG2 . 26619 1 637 . 1 1 109 109 ILE N N 15 121.810 0.02 . . . . . . 109 ILE N . 26619 1 638 . 1 1 110 110 ARG CA C 13 54.301 0.02 . . . . . . 110 ARG CA . 26619 1 639 . 1 1 110 110 ARG CB C 13 30.787 0.02 . . . . . . 110 ARG CB . 26619 1 640 . 1 1 110 110 ARG H H 1 8.179 0.02 . . . . . . 110 ARG CB . 26619 1 641 . 1 1 110 110 ARG N N 15 126.980 0.02 . . . . . . 110 ARG N . 26619 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26619 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '2D 1H-15N HSQC' . . . 26619 1 2 '2D 1H-13C HSQC' . . . 26619 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 1 1 ALA CB C 13 0.099 0.002 24.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 2 . 1 1 3 3 VAL N N 15 0.397 0.002 73.07 0.94 . . . . . . . . . . . . . . . . . . . . . 26619 1 3 . 1 1 3 3 VAL CG1 C 13 0.323 0.007 51.88 0.33 . . . . . . . . . . . . . . . . . . . . . 26619 1 4 . 1 1 3 3 VAL CG2 C 13 0.328 0.005 42.03 0.18 . . . . . . . . . . . . . . . . . . . . . 26619 1 5 . 1 1 4 4 ILE N N 15 0.710 0.005 55.26 2.54 . . . . . . . . . . . . . . . . . . . . . 26619 1 6 . 1 1 4 4 ILE CG2 C 13 0.722 0.008 17.41 0.52 . . . . . . . . . . . . . . . . . . . . . 26619 1 7 . 1 1 4 4 ILE CD1 C 13 0.506 0.009 19.55 0.50 . . . . . . . . . . . . . . . . . . . . . 26619 1 8 . 1 1 5 5 ASN N N 15 0.814 0.005 7.75 3.94 . . . . . . . . . . . . . . . . . . . . . 26619 1 9 . 1 1 6 6 THR N N 15 0.870 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 10 . 1 1 6 6 THR CG2 C 13 0.879 0.022 28.27 0.59 . . . . . . . . . . . . . . . . . . . . . 26619 1 11 . 1 1 7 7 PHE N N 15 0.904 0.003 1.17 2.27 . . . . . . . . . . . . . . . . . . . . . 26619 1 12 . 1 1 8 8 ASP N N 15 0.844 0.003 17.73 3.09 . . . . . . . . . . . . . . . . . . . . . 26619 1 13 . 1 1 9 9 GLY N N 15 0.888 0.005 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 14 . 1 1 10 10 VAL N N 15 0.922 0.004 3.94 5.67 . . . . . . . . . . . . . . . . . . . . . 26619 1 15 . 1 1 10 10 VAL CG1 C 13 0.973 0.015 33.09 0.68 . . . . . . . . . . . . . . . . . . . . . 26619 1 16 . 1 1 10 10 VAL CG2 C 13 0.815 0.012 47.25 0.71 . . . . . . . . . . . . . . . . . . . . . 26619 1 17 . 1 1 11 11 ALA N N 15 0.939 0.003 0.57 1.96 . . . . . . . . . . . . . . . . . . . . . 26619 1 18 . 1 1 11 11 ALA CB C 13 0.943 0.017 61.57 0.89 . . . . . . . . . . . . . . . . . . . . . 26619 1 19 . 1 1 12 12 ASP N N 15 0.880 0.003 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 20 . 1 1 13 13 TYR N N 15 0.930 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 21 . 1 1 14 14 LEU N N 15 0.903 0.003 0.03 0.40 . . . . . . . . . . . . . . . . . . . . . 26619 1 22 . 1 1 14 14 LEU CD1 C 13 0.695 0.017 13.32 0.65 . . . . . . . . . . . . . . . . . . . . . 26619 1 23 . 1 1 14 14 LEU CD2 C 13 0.747 0.031 77.39 3.54 . . . . . . . . . . . . . . . . . . . . . 26619 1 24 . 1 1 15 15 GLN N N 15 0.894 0.003 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 25 . 1 1 16 16 THR N N 15 0.815 0.005 0.01 0.09 . . . . . . . . . . . . . . . . . . . . . 26619 1 26 . 1 1 16 16 THR CG2 C 13 0.789 0.013 50.04 0.80 . . . . . . . . . . . . . . . . . . . . . 26619 1 27 . 1 1 17 17 TYR N N 15 0.830 0.003 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 28 . 1 1 18 18 HIS N N 15 0.891 0.004 0.00 0.06 . . . . . . . . . . . . . . . . . . . . . 26619 1 29 . 1 1 19 19 LYS N N 15 0.934 0.002 0.04 0.45 . . . . . . . . . . . . . . . . . . . . . 26619 1 30 . 1 1 20 20 LEU N N 15 0.887 0.003 10.64 5.82 . . . . . . . . . . . . . . . . . . . . . 26619 1 31 . 1 1 20 20 LEU CD1 C 13 0.909 0.049 66.23 4.26 . . . . . . . . . . . . . . . . . . . . . 26619 1 32 . 1 1 20 20 LEU CD2 C 13 0.803 0.036 98.46 2.39 . . . . . . . . . . . . . . . . . . . . . 26619 1 33 . 1 1 22 22 ASP N N 15 0.837 0.004 0.05 0.33 . . . . . . . . . . . . . . . . . . . . . 26619 1 34 . 1 1 23 23 ASN N N 15 0.813 0.003 16.02 2.66 . . . . . . . . . . . . . . . . . . . . . 26619 1 35 . 1 1 24 24 TYR N N 15 0.834 0.004 9.81 3.54 . . . . . . . . . . . . . . . . . . . . . 26619 1 36 . 1 1 25 25 ILE N N 15 0.866 0.004 0.90 2.16 . . . . . . . . . . . . . . . . . . . . . 26619 1 37 . 1 1 25 25 ILE CG2 C 13 0.810 0.009 40.74 0.51 . . . . . . . . . . . . . . . . . . . . . 26619 1 38 . 1 1 25 25 ILE CD1 C 13 0.753 0.007 20.94 0.56 . . . . . . . . . . . . . . . . . . . . . 26619 1 39 . 1 1 26 26 THR N N 15 0.841 0.004 7.31 3.92 . . . . . . . . . . . . . . . . . . . . . 26619 1 40 . 1 1 26 26 THR CG2 C 13 0.914 0.012 23.28 0.52 . . . . . . . . . . . . . . . . . . . . . 26619 1 41 . 1 1 27 27 LYS N N 15 0.865 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 42 . 1 1 28 28 SER N N 15 0.847 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 43 . 1 1 29 29 GLU N N 15 0.883 0.004 0.02 0.26 . . . . . . . . . . . . . . . . . . . . . 26619 1 44 . 1 1 30 30 ALA N N 15 0.905 0.003 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 45 . 1 1 30 30 ALA CB C 13 0.859 0.011 59.74 0.97 . . . . . . . . . . . . . . . . . . . . . 26619 1 46 . 1 1 31 31 GLN N N 15 0.910 0.002 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 47 . 1 1 32 32 ALA N N 15 0.946 0.002 3.38 4.90 . . . . . . . . . . . . . . . . . . . . . 26619 1 48 . 1 1 32 32 ALA CB C 13 0.877 0.020 23.46 0.59 . . . . . . . . . . . . . . . . . . . . . 26619 1 49 . 1 1 33 33 LEU N N 15 0.852 0.002 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 50 . 1 1 33 33 LEU CD1 C 13 0.660 0.017 25.26 0.60 . . . . . . . . . . . . . . . . . . . . . 26619 1 51 . 1 1 33 33 LEU CD2 C 13 0.673 0.018 43.08 0.90 . . . . . . . . . . . . . . . . . . . . . 26619 1 52 . 1 1 34 34 GLY N N 15 0.875 0.003 3.04 3.56 . . . . . . . . . . . . . . . . . . . . . 26619 1 53 . 1 1 35 35 TRP N N 15 0.930 0.003 0.62 2.21 . . . . . . . . . . . . . . . . . . . . . 26619 1 54 . 1 1 36 36 VAL N N 15 0.887 0.004 0.01 0.13 . . . . . . . . . . . . . . . . . . . . . 26619 1 55 . 1 1 36 36 VAL CG1 C 13 0.730 0.008 31.26 0.46 . . . . . . . . . . . . . . . . . . . . . 26619 1 56 . 1 1 36 36 VAL CG2 C 13 0.621 0.006 37.90 0.50 . . . . . . . . . . . . . . . . . . . . . 26619 1 57 . 1 1 37 37 ALA N N 15 0.888 0.009 0.14 0.82 . . . . . . . . . . . . . . . . . . . . . 26619 1 58 . 1 1 37 37 ALA CB C 13 0.911 0.014 38.23 0.60 . . . . . . . . . . . . . . . . . . . . . 26619 1 59 . 1 1 38 38 SER N N 15 0.715 0.031 5.46 9.94 . . . . . . . . . . . . . . . . . . . . . 26619 1 60 . 1 1 39 39 LYS N N 15 0.868 0.004 1.08 2.30 . . . . . . . . . . . . . . . . . . . . . 26619 1 61 . 1 1 40 40 GLY N N 15 0.820 0.006 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 62 . 1 1 41 41 ASN N N 15 0.862 0.005 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 63 . 1 1 42 42 LEU N N 15 0.901 0.003 1.23 2.53 . . . . . . . . . . . . . . . . . . . . . 26619 1 64 . 1 1 42 42 LEU CD1 C 13 0.759 0.012 40.81 1.05 . . . . . . . . . . . . . . . . . . . . . 26619 1 65 . 1 1 42 42 LEU CD2 C 13 0.793 0.040 40.66 2.57 . . . . . . . . . . . . . . . . . . . . . 26619 1 66 . 1 1 43 43 ALA N N 15 0.885 0.003 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 67 . 1 1 43 43 ALA CB C 13 0.832 0.009 30.64 0.54 . . . . . . . . . . . . . . . . . . . . . 26619 1 68 . 1 1 44 44 ASP N N 15 0.840 0.003 1.13 1.84 . . . . . . . . . . . . . . . . . . . . . 26619 1 69 . 1 1 45 45 VAL N N 15 0.827 0.003 13.57 3.76 . . . . . . . . . . . . . . . . . . . . . 26619 1 70 . 1 1 45 45 VAL CG1 C 13 0.796 0.009 27.85 0.49 . . . . . . . . . . . . . . . . . . . . . 26619 1 71 . 1 1 45 45 VAL CG2 C 13 0.734 0.008 16.22 0.50 . . . . . . . . . . . . . . . . . . . . . 26619 1 72 . 1 1 46 46 ALA N N 15 0.851 0.004 0.31 0.98 . . . . . . . . . . . . . . . . . . . . . 26619 1 73 . 1 1 46 46 ALA CB C 13 0.855 0.009 50.32 0.81 . . . . . . . . . . . . . . . . . . . . . 26619 1 74 . 1 1 48 48 GLY N N 15 0.773 0.004 12.14 2.74 . . . . . . . . . . . . . . . . . . . . . 26619 1 75 . 1 1 49 49 LYS N N 15 0.903 0.003 1.22 2.88 . . . . . . . . . . . . . . . . . . . . . 26619 1 76 . 1 1 50 50 SER N N 15 0.787 0.005 2.00 2.39 . . . . . . . . . . . . . . . . . . . . . 26619 1 77 . 1 1 51 51 ILE N N 15 0.880 0.005 0.00 0.06 . . . . . . . . . . . . . . . . . . . . . 26619 1 78 . 1 1 51 51 ILE CG2 C 13 0.867 0.017 49.22 0.75 . . . . . . . . . . . . . . . . . . . . . 26619 1 79 . 1 1 51 51 ILE CD1 C 13 0.286 0.008 26.98 0.35 . . . . . . . . . . . . . . . . . . . . . 26619 1 80 . 1 1 52 52 GLY N N 15 0.894 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 81 . 1 1 53 53 GLY N N 15 0.824 0.006 2.43 3.08 . . . . . . . . . . . . . . . . . . . . . 26619 1 82 . 1 1 54 54 ASP N N 15 0.874 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 83 . 1 1 55 55 ILE N N 15 0.853 0.003 1.32 2.13 . . . . . . . . . . . . . . . . . . . . . 26619 1 84 . 1 1 55 55 ILE CG2 C 13 0.676 0.010 66.58 0.58 . . . . . . . . . . . . . . . . . . . . . 26619 1 85 . 1 1 55 55 ILE CD1 C 13 0.249 0.009 26.57 0.50 . . . . . . . . . . . . . . . . . . . . . 26619 1 86 . 1 1 56 56 PHE N N 15 0.881 0.005 0.00 0.06 . . . . . . . . . . . . . . . . . . . . . 26619 1 87 . 1 1 58 58 ASN N N 15 1.000 0.000 93.24 172.13 . . . . . . . . . . . . . . . . . . . . . 26619 1 88 . 1 1 59 59 ARG N N 15 0.823 0.012 1.98 5.22 . . . . . . . . . . . . . . . . . . . . . 26619 1 89 . 1 1 60 60 GLU N N 15 0.779 0.005 3.70 4.58 . . . . . . . . . . . . . . . . . . . . . 26619 1 90 . 1 1 61 61 GLY N N 15 0.833 0.006 0.06 0.35 . . . . . . . . . . . . . . . . . . . . . 26619 1 91 . 1 1 62 62 LYS N N 15 0.851 0.004 1.14 1.97 . . . . . . . . . . . . . . . . . . . . . 26619 1 92 . 1 1 63 63 LEU N N 15 0.845 0.003 1.38 2.34 . . . . . . . . . . . . . . . . . . . . . 26619 1 93 . 1 1 63 63 LEU CD1 C 13 0.641 0.020 33.91 1.62 . . . . . . . . . . . . . . . . . . . . . 26619 1 94 . 1 1 63 63 LEU CD2 C 13 0.699 0.019 43.78 0.98 . . . . . . . . . . . . . . . . . . . . . 26619 1 95 . 1 1 65 65 GLY N N 15 0.771 0.004 0.01 0.09 . . . . . . . . . . . . . . . . . . . . . 26619 1 96 . 1 1 66 66 LYS N N 15 0.785 0.004 18.56 4.99 . . . . . . . . . . . . . . . . . . . . . 26619 1 97 . 1 1 69 69 ARG N N 15 0.837 0.004 0.10 0.48 . . . . . . . . . . . . . . . . . . . . . 26619 1 98 . 1 1 70 70 THR N N 15 0.827 0.005 3.37 3.56 . . . . . . . . . . . . . . . . . . . . . 26619 1 99 . 1 1 70 70 THR CG2 C 13 0.509 0.012 69.23 0.58 . . . . . . . . . . . . . . . . . . . . . 26619 1 100 . 1 1 71 71 TRP N N 15 0.804 0.005 0.11 0.74 . . . . . . . . . . . . . . . . . . . . . 26619 1 101 . 1 1 72 72 ARG N N 15 0.858 0.005 6.85 5.10 . . . . . . . . . . . . . . . . . . . . . 26619 1 102 . 1 1 73 73 GLU N N 15 0.873 0.005 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 103 . 1 1 74 74 ALA N N 15 0.891 0.007 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 104 . 1 1 74 74 ALA CB C 13 0.864 0.008 20.09 0.47 . . . . . . . . . . . . . . . . . . . . . 26619 1 105 . 1 1 75 75 ASP N N 15 0.856 0.005 0.11 0.56 . . . . . . . . . . . . . . . . . . . . . 26619 1 106 . 1 1 76 76 ILE N N 15 0.847 0.006 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 107 . 1 1 76 76 ILE CG2 C 13 0.803 0.013 31.24 0.74 . . . . . . . . . . . . . . . . . . . . . 26619 1 108 . 1 1 76 76 ILE CD1 C 13 0.782 0.007 3.20 0.48 . . . . . . . . . . . . . . . . . . . . . 26619 1 109 . 1 1 77 77 ASN N N 15 0.860 0.004 0.01 0.09 . . . . . . . . . . . . . . . . . . . . . 26619 1 110 . 1 1 78 78 TYR N N 15 0.866 0.007 13.66 15.58 . . . . . . . . . . . . . . . . . . . . . 26619 1 111 . 1 1 79 79 THR N N 15 0.819 0.004 7.91 4.06 . . . . . . . . . . . . . . . . . . . . . 26619 1 112 . 1 1 79 79 THR CG2 C 13 0.571 0.014 55.49 0.55 . . . . . . . . . . . . . . . . . . . . . 26619 1 113 . 1 1 80 80 SER N N 15 0.748 0.005 0.83 1.36 . . . . . . . . . . . . . . . . . . . . . 26619 1 114 . 1 1 81 81 GLY N N 15 0.829 0.009 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 115 . 1 1 82 82 PHE N N 15 0.841 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 116 . 1 1 83 83 ARG N N 15 0.839 0.006 0.02 0.15 . . . . . . . . . . . . . . . . . . . . . 26619 1 117 . 1 1 84 84 ASN N N 15 0.841 0.007 0.03 0.44 . . . . . . . . . . . . . . . . . . . . . 26619 1 118 . 1 1 85 85 SER N N 15 0.806 0.009 16.97 6.79 . . . . . . . . . . . . . . . . . . . . . 26619 1 119 . 1 1 86 86 ASP N N 15 0.864 0.006 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 120 . 1 1 87 87 ARG N N 15 0.844 0.004 4.42 4.14 . . . . . . . . . . . . . . . . . . . . . 26619 1 121 . 1 1 88 88 ILE N N 15 0.880 0.005 0.32 1.17 . . . . . . . . . . . . . . . . . . . . . 26619 1 122 . 1 1 88 88 ILE CG2 C 13 0.394 0.004 37.05 0.30 . . . . . . . . . . . . . . . . . . . . . 26619 1 123 . 1 1 88 88 ILE CD1 C 13 0.598 0.010 13.95 0.42 . . . . . . . . . . . . . . . . . . . . . 26619 1 124 . 1 1 89 89 LEU N N 15 0.908 0.005 2.59 4.91 . . . . . . . . . . . . . . . . . . . . . 26619 1 125 . 1 1 89 89 LEU CD1 C 13 0.594 0.015 71.94 1.56 . . . . . . . . . . . . . . . . . . . . . 26619 1 126 . 1 1 89 89 LEU CD2 C 13 0.691 0.008 60.28 0.68 . . . . . . . . . . . . . . . . . . . . . 26619 1 127 . 1 1 90 90 TYR N N 15 0.887 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 128 . 1 1 91 91 SER N N 15 0.911 0.003 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 129 . 1 1 92 92 SER N N 15 0.859 0.005 0.36 1.03 . . . . . . . . . . . . . . . . . . . . . 26619 1 130 . 1 1 93 93 ASP N N 15 0.889 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 131 . 1 1 94 94 TRP N N 15 0.897 0.003 0.03 0.51 . . . . . . . . . . . . . . . . . . . . . 26619 1 132 . 1 1 95 95 LEU N N 15 0.880 0.003 5.59 5.07 . . . . . . . . . . . . . . . . . . . . . 26619 1 133 . 1 1 95 95 LEU CD1 C 13 0.346 0.005 32.17 0.37 . . . . . . . . . . . . . . . . . . . . . 26619 1 134 . 1 1 95 95 LEU CD2 C 13 0.367 0.006 72.26 0.55 . . . . . . . . . . . . . . . . . . . . . 26619 1 135 . 1 1 96 96 ILE N N 15 0.829 0.002 0.05 0.37 . . . . . . . . . . . . . . . . . . . . . 26619 1 136 . 1 1 96 96 ILE CG2 C 13 0.826 0.010 19.15 0.48 . . . . . . . . . . . . . . . . . . . . . 26619 1 137 . 1 1 96 96 ILE CD1 C 13 0.397 0.007 28.93 0.33 . . . . . . . . . . . . . . . . . . . . . 26619 1 138 . 1 1 97 97 TYR N N 15 0.875 0.004 0.19 1.07 . . . . . . . . . . . . . . . . . . . . . 26619 1 139 . 1 1 98 98 LYS N N 15 0.863 0.003 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 140 . 1 1 99 99 THR N N 15 0.912 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 141 . 1 1 99 99 THR CG2 C 13 0.918 0.030 105.18 2.35 . . . . . . . . . . . . . . . . . . . . . 26619 1 142 . 1 1 100 100 THR N N 15 0.877 0.005 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 143 . 1 1 100 100 THR CG2 C 13 0.809 0.016 34.08 0.78 . . . . . . . . . . . . . . . . . . . . . 26619 1 144 . 1 1 101 101 ASP N N 15 0.909 0.004 0.00 0.06 . . . . . . . . . . . . . . . . . . . . . 26619 1 145 . 1 1 102 102 HIS N N 15 0.910 0.004 0.40 1.52 . . . . . . . . . . . . . . . . . . . . . 26619 1 146 . 1 1 103 103 TYR N N 15 0.880 0.005 17.85 6.69 . . . . . . . . . . . . . . . . . . . . . 26619 1 147 . 1 1 104 104 GLN N N 15 0.842 0.029 1.13 1.86 . . . . . . . . . . . . . . . . . . . . . 26619 1 148 . 1 1 105 105 THR N N 15 0.757 0.007 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 149 . 1 1 105 105 THR CG2 C 13 0.760 0.016 44.53 0.63 . . . . . . . . . . . . . . . . . . . . . 26619 1 150 . 1 1 106 106 PHE N N 15 0.809 0.004 12.97 3.80 . . . . . . . . . . . . . . . . . . . . . 26619 1 151 . 1 1 107 107 THR N N 15 0.844 0.004 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26619 1 152 . 1 1 107 107 THR CG2 C 13 0.614 0.009 59.94 0.64 . . . . . . . . . . . . . . . . . . . . . 26619 1 153 . 1 1 108 108 LYS N N 15 0.839 0.006 5.32 4.07 . . . . . . . . . . . . . . . . . . . . . 26619 1 154 . 1 1 109 109 ILE N N 15 0.869 0.004 25.02 7.49 . . . . . . . . . . . . . . . . . . . . . 26619 1 155 . 1 1 109 109 ILE CG2 C 13 0.619 0.007 36.77 0.48 . . . . . . . . . . . . . . . . . . . . . 26619 1 156 . 1 1 109 109 ILE CD1 C 13 0.683 0.009 11.79 0.55 . . . . . . . . . . . . . . . . . . . . . 26619 1 157 . 1 1 110 110 ARG N N 15 0.784 0.005 34.14 2.74 . . . . . . . . . . . . . . . . . . . . . 26619 1 stop_ save_