data_26620 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26620 _Entry.Title ; Amide/Methyl/Aromatic chemical shift and order parameter of Barnase-dCGAC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-31 _Entry.Accession_date 2015-07-31 _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 Barnase-dCGAC' _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 . . 26620 2 Valentine Kathleen . G . . 26620 3 Joshua Wand . . . . 26620 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26620 order_parameters 1 26620 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 55 26620 '15N chemical shifts' 109 26620 '1H chemical shifts' 274 26620 'order parameters' 149 26620 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 . 26620 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26619 'Barnase monomer' 26620 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26620 _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. . . 26620 1 2 Kyle Harpole K. W. . . 26620 1 3 Vignesh Kasinath V. . . . 26620 1 4 Jackwee Lim J. . . . 26620 1 5 Jeffrey Granja J. . . . 26620 1 6 Kathleen Valentine K. G. . . 26620 1 7 Kim Sharp K. A. . . 26620 1 8 'A Joshua' Wand A. J. . . 26620 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26620 _Assembly.ID 1 _Assembly.Name Barnase-dCGAC _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 1 $Barnase A . yes native no no . protein . 26620 1 2 dCGAC 2 $DNA_dCGAC B . no native no no . ligand . 26620 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' . 'Free Barnase' . 26620 1 yes PDB 1BRN . . X-ray 1.76 'Barnase bound to dCGAC' . 26620 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Barnase _Entity.Sf_category entity _Entity.Sf_framecode Barnase _Entity.Entry_ID 26620 _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 . 26620 1 2 2 GLN . 26620 1 3 3 VAL . 26620 1 4 4 ILE . 26620 1 5 5 ASN . 26620 1 6 6 THR . 26620 1 7 7 PHE . 26620 1 8 8 ASP . 26620 1 9 9 GLY . 26620 1 10 10 VAL . 26620 1 11 11 ALA . 26620 1 12 12 ASP . 26620 1 13 13 TYR . 26620 1 14 14 LEU . 26620 1 15 15 GLN . 26620 1 16 16 THR . 26620 1 17 17 TYR . 26620 1 18 18 HIS . 26620 1 19 19 LYS . 26620 1 20 20 LEU . 26620 1 21 21 PRO . 26620 1 22 22 ASP . 26620 1 23 23 ASN . 26620 1 24 24 TYR . 26620 1 25 25 ILE . 26620 1 26 26 THR . 26620 1 27 27 LYS . 26620 1 28 28 SER . 26620 1 29 29 GLU . 26620 1 30 30 ALA . 26620 1 31 31 GLN . 26620 1 32 32 ALA . 26620 1 33 33 LEU . 26620 1 34 34 GLY . 26620 1 35 35 TRP . 26620 1 36 36 VAL . 26620 1 37 37 ALA . 26620 1 38 38 SER . 26620 1 39 39 LYS . 26620 1 40 40 GLY . 26620 1 41 41 ASN . 26620 1 42 42 LEU . 26620 1 43 43 ALA . 26620 1 44 44 ASP . 26620 1 45 45 VAL . 26620 1 46 46 ALA . 26620 1 47 47 PRO . 26620 1 48 48 GLY . 26620 1 49 49 LYS . 26620 1 50 50 SER . 26620 1 51 51 ILE . 26620 1 52 52 GLY . 26620 1 53 53 GLY . 26620 1 54 54 ASP . 26620 1 55 55 ILE . 26620 1 56 56 PHE . 26620 1 57 57 SER . 26620 1 58 58 ASN . 26620 1 59 59 ARG . 26620 1 60 60 GLU . 26620 1 61 61 GLY . 26620 1 62 62 LYS . 26620 1 63 63 LEU . 26620 1 64 64 PRO . 26620 1 65 65 GLY . 26620 1 66 66 LYS . 26620 1 67 67 SER . 26620 1 68 68 GLY . 26620 1 69 69 ARG . 26620 1 70 70 THR . 26620 1 71 71 TRP . 26620 1 72 72 ARG . 26620 1 73 73 GLU . 26620 1 74 74 ALA . 26620 1 75 75 ASP . 26620 1 76 76 ILE . 26620 1 77 77 ASN . 26620 1 78 78 TYR . 26620 1 79 79 THR . 26620 1 80 80 SER . 26620 1 81 81 GLY . 26620 1 82 82 PHE . 26620 1 83 83 ARG . 26620 1 84 84 ASN . 26620 1 85 85 SER . 26620 1 86 86 ASP . 26620 1 87 87 ARG . 26620 1 88 88 ILE . 26620 1 89 89 LEU . 26620 1 90 90 TYR . 26620 1 91 91 SER . 26620 1 92 92 SER . 26620 1 93 93 ASP . 26620 1 94 94 TRP . 26620 1 95 95 LEU . 26620 1 96 96 ILE . 26620 1 97 97 TYR . 26620 1 98 98 LYS . 26620 1 99 99 THR . 26620 1 100 100 THR . 26620 1 101 101 ASP . 26620 1 102 102 HIS . 26620 1 103 103 TYR . 26620 1 104 104 GLN . 26620 1 105 105 THR . 26620 1 106 106 PHE . 26620 1 107 107 THR . 26620 1 108 108 LYS . 26620 1 109 109 ILE . 26620 1 110 110 ARG . 26620 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 26620 1 . GLN 2 2 26620 1 . VAL 3 3 26620 1 . ILE 4 4 26620 1 . ASN 5 5 26620 1 . THR 6 6 26620 1 . PHE 7 7 26620 1 . ASP 8 8 26620 1 . GLY 9 9 26620 1 . VAL 10 10 26620 1 . ALA 11 11 26620 1 . ASP 12 12 26620 1 . TYR 13 13 26620 1 . LEU 14 14 26620 1 . GLN 15 15 26620 1 . THR 16 16 26620 1 . TYR 17 17 26620 1 . HIS 18 18 26620 1 . LYS 19 19 26620 1 . LEU 20 20 26620 1 . PRO 21 21 26620 1 . ASP 22 22 26620 1 . ASN 23 23 26620 1 . TYR 24 24 26620 1 . ILE 25 25 26620 1 . THR 26 26 26620 1 . LYS 27 27 26620 1 . SER 28 28 26620 1 . GLU 29 29 26620 1 . ALA 30 30 26620 1 . GLN 31 31 26620 1 . ALA 32 32 26620 1 . LEU 33 33 26620 1 . GLY 34 34 26620 1 . TRP 35 35 26620 1 . VAL 36 36 26620 1 . ALA 37 37 26620 1 . SER 38 38 26620 1 . LYS 39 39 26620 1 . GLY 40 40 26620 1 . ASN 41 41 26620 1 . LEU 42 42 26620 1 . ALA 43 43 26620 1 . ASP 44 44 26620 1 . VAL 45 45 26620 1 . ALA 46 46 26620 1 . PRO 47 47 26620 1 . GLY 48 48 26620 1 . LYS 49 49 26620 1 . SER 50 50 26620 1 . ILE 51 51 26620 1 . GLY 52 52 26620 1 . GLY 53 53 26620 1 . ASP 54 54 26620 1 . ILE 55 55 26620 1 . PHE 56 56 26620 1 . SER 57 57 26620 1 . ASN 58 58 26620 1 . ARG 59 59 26620 1 . GLU 60 60 26620 1 . GLY 61 61 26620 1 . LYS 62 62 26620 1 . LEU 63 63 26620 1 . PRO 64 64 26620 1 . GLY 65 65 26620 1 . LYS 66 66 26620 1 . SER 67 67 26620 1 . GLY 68 68 26620 1 . ARG 69 69 26620 1 . THR 70 70 26620 1 . TRP 71 71 26620 1 . ARG 72 72 26620 1 . GLU 73 73 26620 1 . ALA 74 74 26620 1 . ASP 75 75 26620 1 . ILE 76 76 26620 1 . ASN 77 77 26620 1 . TYR 78 78 26620 1 . THR 79 79 26620 1 . SER 80 80 26620 1 . GLY 81 81 26620 1 . PHE 82 82 26620 1 . ARG 83 83 26620 1 . ASN 84 84 26620 1 . SER 85 85 26620 1 . ASP 86 86 26620 1 . ARG 87 87 26620 1 . ILE 88 88 26620 1 . LEU 89 89 26620 1 . TYR 90 90 26620 1 . SER 91 91 26620 1 . SER 92 92 26620 1 . ASP 93 93 26620 1 . TRP 94 94 26620 1 . LEU 95 95 26620 1 . ILE 96 96 26620 1 . TYR 97 97 26620 1 . LYS 98 98 26620 1 . THR 99 99 26620 1 . THR 100 100 26620 1 . ASP 101 101 26620 1 . HIS 102 102 26620 1 . TYR 103 103 26620 1 . GLN 104 104 26620 1 . THR 105 105 26620 1 . PHE 106 106 26620 1 . THR 107 107 26620 1 . LYS 108 108 26620 1 . ILE 109 109 26620 1 . ARG 110 110 26620 1 stop_ save_ save_DNA_dCGAC _Entity.Sf_category entity _Entity.Sf_framecode DNA_dCGAC _Entity.Entry_ID 26620 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_dCGAC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGAC ; _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 4 _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 . DC . 26620 2 2 . DG . 26620 2 3 . DA . 26620 2 4 . DC . 26620 2 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 . DC 1 1 26620 2 . DG 2 2 26620 2 . DA 3 3 26620 2 . DC 4 4 26620 2 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 26620 _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 . . . . . . . . . . . . . 26620 1 2 2 $DNA_dCGAC . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 26620 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 26620 _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 . . . 26620 1 2 2 $DNA_dCGAC . 'chemical synthesis' . . . . . . . . . . . . . . . . 26620 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26620 _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-100% 13C; U-100% 15N]' . . 1 $Barnase . . 0.5 . . mM . . . . 26620 1 2 Barnase '[65% of U-100% 13C 60% 2H; 35% of U-100% 15N]' . . 1 $Barnase . . 0.5 . . mM . . . . 26620 1 3 'DNA (oligonucleotide)' 'natural abundance' . . 2 $DNA_dCGAC . . 1.4 . . mM . . . . 26620 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 26620 _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 26620 1 pH 6.2 . pH 26620 1 pressure 1 . atm 26620 1 temperature 308.15 . K 26620 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 26620 _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.' . . 26620 1 Goddard . . 26620 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26620 1 'data analysis' 26620 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 26620 _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 26620 _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 26620 _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 26620 _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 . . . 26620 1 2 spectrometer_2 Bruker Avance . 600 . . . 26620 1 3 spectrometer_3 Bruker Avance . 750 . . . 26620 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 26620 _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 . . . . . . . . . . . . . . . . . . . . . 26620 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 1 4 '3D methyl CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 1 5 '15N T1 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 1 6 '15N T2 relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 1 7 '15N-1H NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 1 8 'DZ (IZCZ compensated) relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 1 9 'DY (IZCZ compensated) relaxation' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26620 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 26620 _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 . . . . . 26620 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26620 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26620 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 26620 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 26620 1 2 '2D 1H-13C HSQC' . . . 26620 1 3 '3D HNCACB' . . . 26620 1 4 '3D methyl CCH-TOCSY' . . . 26620 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 CB C 13 16.818 0.3 . . . . . . 1 ALA CB . 26620 1 2 . 1 1 1 1 ALA HB1 H 1 1.523 0.02 . . . . . . 1 ALA MB . 26620 1 3 . 1 1 1 1 ALA HB2 H 1 1.523 0.02 . . . . . . 1 ALA MB . 26620 1 4 . 1 1 1 1 ALA HB3 H 1 1.523 0.02 . . . . . . 1 ALA MB . 26620 1 5 . 1 1 3 3 VAL CG1 C 13 18.421 0.3 . . . . . . 3 VAL CG1 . 26620 1 6 . 1 1 3 3 VAL CG2 C 13 17.823 0.3 . . . . . . 3 VAL CG2 . 26620 1 7 . 1 1 3 3 VAL H H 1 8.283 0.02 . . . . . . 3 VAL CG2 . 26620 1 8 . 1 1 3 3 VAL HG11 H 1 0.779 0.02 . . . . . . 3 VAL MG1 . 26620 1 9 . 1 1 3 3 VAL HG12 H 1 0.779 0.02 . . . . . . 3 VAL MG1 . 26620 1 10 . 1 1 3 3 VAL HG13 H 1 0.779 0.02 . . . . . . 3 VAL MG1 . 26620 1 11 . 1 1 3 3 VAL HG21 H 1 0.867 0.02 . . . . . . 3 VAL MG2 . 26620 1 12 . 1 1 3 3 VAL HG22 H 1 0.867 0.02 . . . . . . 3 VAL MG2 . 26620 1 13 . 1 1 3 3 VAL HG23 H 1 0.867 0.02 . . . . . . 3 VAL MG2 . 26620 1 14 . 1 1 3 3 VAL N N 15 122.761 0.2 . . . . . . 3 VAL N . 26620 1 15 . 1 1 4 4 ILE CD1 C 13 11.177 0.3 . . . . . . 4 ILE CD1 . 26620 1 16 . 1 1 4 4 ILE CG2 C 13 14.463 0.3 . . . . . . 4 ILE CG2 . 26620 1 17 . 1 1 4 4 ILE H H 1 7.838 0.02 . . . . . . 4 ILE CG2 . 26620 1 18 . 1 1 4 4 ILE HD11 H 1 0.883 0.02 . . . . . . 4 ILE MD1 . 26620 1 19 . 1 1 4 4 ILE HD12 H 1 0.883 0.02 . . . . . . 4 ILE MD1 . 26620 1 20 . 1 1 4 4 ILE HD13 H 1 0.883 0.02 . . . . . . 4 ILE MD1 . 26620 1 21 . 1 1 4 4 ILE HG21 H 1 0.841 0.02 . . . . . . 4 ILE MG2 . 26620 1 22 . 1 1 4 4 ILE HG22 H 1 0.841 0.02 . . . . . . 4 ILE MG2 . 26620 1 23 . 1 1 4 4 ILE HG23 H 1 0.841 0.02 . . . . . . 4 ILE MG2 . 26620 1 24 . 1 1 4 4 ILE N N 15 126.860 0.2 . . . . . . 4 ILE N . 26620 1 25 . 1 1 5 5 ASN H H 1 8.076 0.02 . . . . . . 5 ASN N . 26620 1 26 . 1 1 5 5 ASN N N 15 124.076 0.2 . . . . . . 5 ASN N . 26620 1 27 . 1 1 6 6 THR CG2 C 13 19.500 0.3 . . . . . . 6 THR CG2 . 26620 1 28 . 1 1 6 6 THR H H 1 7.204 0.02 . . . . . . 6 THR CG2 . 26620 1 29 . 1 1 6 6 THR HG21 H 1 1.420 0.02 . . . . . . 6 THR MG2 . 26620 1 30 . 1 1 6 6 THR HG22 H 1 1.420 0.02 . . . . . . 6 THR MG2 . 26620 1 31 . 1 1 6 6 THR HG23 H 1 1.420 0.02 . . . . . . 6 THR MG2 . 26620 1 32 . 1 1 6 6 THR N N 15 107.851 0.2 . . . . . . 6 THR N . 26620 1 33 . 1 1 7 7 PHE H H 1 8.914 0.02 . . . . . . 7 PHE N . 26620 1 34 . 1 1 7 7 PHE N N 15 120.559 0.2 . . . . . . 7 PHE N . 26620 1 35 . 1 1 8 8 ASP H H 1 8.636 0.02 . . . . . . 8 ASP N . 26620 1 36 . 1 1 8 8 ASP N N 15 114.355 0.2 . . . . . . 8 ASP N . 26620 1 37 . 1 1 9 9 GLY H H 1 7.919 0.02 . . . . . . 9 GLY N . 26620 1 38 . 1 1 9 9 GLY N N 15 106.852 0.2 . . . . . . 9 GLY N . 26620 1 39 . 1 1 10 10 VAL CG1 C 13 19.557 0.3 . . . . . . 10 VAL CG1 . 26620 1 40 . 1 1 10 10 VAL CG2 C 13 22.468 0.3 . . . . . . 10 VAL CG2 . 26620 1 41 . 1 1 10 10 VAL H H 1 8.909 0.02 . . . . . . 10 VAL CG2 . 26620 1 42 . 1 1 10 10 VAL HG11 H 1 0.726 0.02 . . . . . . 10 VAL MG1 . 26620 1 43 . 1 1 10 10 VAL HG12 H 1 0.726 0.02 . . . . . . 10 VAL MG1 . 26620 1 44 . 1 1 10 10 VAL HG13 H 1 0.726 0.02 . . . . . . 10 VAL MG1 . 26620 1 45 . 1 1 10 10 VAL HG21 H 1 1.184 0.02 . . . . . . 10 VAL MG2 . 26620 1 46 . 1 1 10 10 VAL HG22 H 1 1.184 0.02 . . . . . . 10 VAL MG2 . 26620 1 47 . 1 1 10 10 VAL HG23 H 1 1.184 0.02 . . . . . . 10 VAL MG2 . 26620 1 48 . 1 1 10 10 VAL N N 15 123.311 0.2 . . . . . . 10 VAL N . 26620 1 49 . 1 1 11 11 ALA CB C 13 15.669 0.3 . . . . . . 11 ALA CB . 26620 1 50 . 1 1 11 11 ALA H H 1 8.326 0.02 . . . . . . 11 ALA CB . 26620 1 51 . 1 1 11 11 ALA HB1 H 1 1.598 0.02 . . . . . . 11 ALA MB . 26620 1 52 . 1 1 11 11 ALA HB2 H 1 1.598 0.02 . . . . . . 11 ALA MB . 26620 1 53 . 1 1 11 11 ALA HB3 H 1 1.598 0.02 . . . . . . 11 ALA MB . 26620 1 54 . 1 1 11 11 ALA N N 15 122.221 0.2 . . . . . . 11 ALA N . 26620 1 55 . 1 1 12 12 ASP H H 1 8.125 0.02 . . . . . . 12 ASP N . 26620 1 56 . 1 1 12 12 ASP N N 15 116.422 0.2 . . . . . . 12 ASP N . 26620 1 57 . 1 1 13 13 TYR H H 1 8.036 0.02 . . . . . . 13 TYR N . 26620 1 58 . 1 1 13 13 TYR N N 15 124.645 0.2 . . . . . . 13 TYR N . 26620 1 59 . 1 1 14 14 LEU CD1 C 13 23.988 0.3 . . . . . . 14 LEU CD1 . 26620 1 60 . 1 1 14 14 LEU CD2 C 13 18.938 0.3 . . . . . . 14 LEU CD2 . 26620 1 61 . 1 1 14 14 LEU H H 1 9.146 0.02 . . . . . . 14 LEU CD2 . 26620 1 62 . 1 1 14 14 LEU HD11 H 1 0.452 0.02 . . . . . . 14 LEU MD1 . 26620 1 63 . 1 1 14 14 LEU HD12 H 1 0.452 0.02 . . . . . . 14 LEU MD1 . 26620 1 64 . 1 1 14 14 LEU HD13 H 1 0.452 0.02 . . . . . . 14 LEU MD1 . 26620 1 65 . 1 1 14 14 LEU HD21 H 1 0.157 0.02 . . . . . . 14 LEU MD2 . 26620 1 66 . 1 1 14 14 LEU HD22 H 1 0.157 0.02 . . . . . . 14 LEU MD2 . 26620 1 67 . 1 1 14 14 LEU HD23 H 1 0.157 0.02 . . . . . . 14 LEU MD2 . 26620 1 68 . 1 1 14 14 LEU N N 15 120.224 0.2 . . . . . . 14 LEU N . 26620 1 69 . 1 1 15 15 GLN H H 1 8.062 0.02 . . . . . . 15 GLN N . 26620 1 70 . 1 1 15 15 GLN N N 15 115.791 0.2 . . . . . . 15 GLN N . 26620 1 71 . 1 1 16 16 THR CG2 C 13 17.384 0.3 . . . . . . 16 THR CG . 26620 1 72 . 1 1 16 16 THR H H 1 7.600 0.02 . . . . . . 16 THR CG . 26620 1 73 . 1 1 16 16 THR HG21 H 1 0.133 0.02 . . . . . . 16 THR MG . 26620 1 74 . 1 1 16 16 THR HG22 H 1 0.133 0.02 . . . . . . 16 THR MG . 26620 1 75 . 1 1 16 16 THR HG23 H 1 0.133 0.02 . . . . . . 16 THR MG . 26620 1 76 . 1 1 16 16 THR N N 15 113.841 0.2 . . . . . . 16 THR N . 26620 1 77 . 1 1 17 17 TYR H H 1 8.435 0.02 . . . . . . 17 TYR N . 26620 1 78 . 1 1 17 17 TYR N N 15 116.747 0.2 . . . . . . 17 TYR N . 26620 1 79 . 1 1 18 18 HIS H H 1 8.087 0.02 . . . . . . 18 HIS N . 26620 1 80 . 1 1 18 18 HIS N N 15 114.859 0.2 . . . . . . 18 HIS N . 26620 1 81 . 1 1 19 19 LYS H H 1 7.427 0.02 . . . . . . 19 LYS N . 26620 1 82 . 1 1 19 19 LYS N N 15 110.991 0.2 . . . . . . 19 LYS N . 26620 1 83 . 1 1 20 20 LEU CD1 C 13 23.056 0.3 . . . . . . 20 LEU CD1 . 26620 1 84 . 1 1 20 20 LEU CD2 C 13 19.993 0.3 . . . . . . 20 LEU CD2 . 26620 1 85 . 1 1 20 20 LEU H H 1 8.326 0.02 . . . . . . 20 LEU CD2 . 26620 1 86 . 1 1 20 20 LEU HD11 H 1 0.622 0.02 . . . . . . 20 LEU MD1 . 26620 1 87 . 1 1 20 20 LEU HD12 H 1 0.622 0.02 . . . . . . 20 LEU MD1 . 26620 1 88 . 1 1 20 20 LEU HD13 H 1 0.622 0.02 . . . . . . 20 LEU MD1 . 26620 1 89 . 1 1 20 20 LEU HD21 H 1 0.121 0.02 . . . . . . 20 LEU MD2 . 26620 1 90 . 1 1 20 20 LEU HD22 H 1 0.121 0.02 . . . . . . 20 LEU MD2 . 26620 1 91 . 1 1 20 20 LEU HD23 H 1 0.121 0.02 . . . . . . 20 LEU MD2 . 26620 1 92 . 1 1 20 20 LEU N N 15 118.016 0.2 . . . . . . 20 LEU N . 26620 1 93 . 1 1 22 22 ASP H H 1 8.505 0.02 . . . . . . 22 ASP N . 26620 1 94 . 1 1 22 22 ASP N N 15 118.531 0.2 . . . . . . 22 ASP N . 26620 1 95 . 1 1 23 23 ASN H H 1 8.424 0.02 . . . . . . 23 ASN N . 26620 1 96 . 1 1 23 23 ASN N N 15 112.438 0.2 . . . . . . 23 ASN N . 26620 1 97 . 1 1 24 24 TYR H H 1 7.368 0.02 . . . . . . 24 TYR N . 26620 1 98 . 1 1 24 24 TYR N N 15 119.424 0.2 . . . . . . 24 TYR N . 26620 1 99 . 1 1 25 25 ILE CD1 C 13 11.261 0.3 . . . . . . 25 ILE CD1 . 26620 1 100 . 1 1 25 25 ILE CG2 C 13 15.144 0.3 . . . . . . 25 ILE CG2 . 26620 1 101 . 1 1 25 25 ILE H H 1 9.007 0.02 . . . . . . 25 ILE CG2 . 26620 1 102 . 1 1 25 25 ILE HD11 H 1 0.485 0.02 . . . . . . 25 ILE MD1 . 26620 1 103 . 1 1 25 25 ILE HD12 H 1 0.485 0.02 . . . . . . 25 ILE MD1 . 26620 1 104 . 1 1 25 25 ILE HD13 H 1 0.485 0.02 . . . . . . 25 ILE MD1 . 26620 1 105 . 1 1 25 25 ILE HG21 H 1 0.804 0.02 . . . . . . 25 ILE MG2 . 26620 1 106 . 1 1 25 25 ILE HG22 H 1 0.804 0.02 . . . . . . 25 ILE MG2 . 26620 1 107 . 1 1 25 25 ILE HG23 H 1 0.804 0.02 . . . . . . 25 ILE MG2 . 26620 1 108 . 1 1 25 25 ILE N N 15 118.308 0.2 . . . . . . 25 ILE N . 26620 1 109 . 1 1 26 26 THR CG2 C 13 19.432 0.3 . . . . . . 26 THR CG2 . 26620 1 110 . 1 1 26 26 THR H H 1 8.586 0.02 . . . . . . 26 THR CG2 . 26620 1 111 . 1 1 26 26 THR HG21 H 1 1.386 0.02 . . . . . . 26 THR MG2 . 26620 1 112 . 1 1 26 26 THR HG22 H 1 1.386 0.02 . . . . . . 26 THR MG2 . 26620 1 113 . 1 1 26 26 THR HG23 H 1 1.386 0.02 . . . . . . 26 THR MG2 . 26620 1 114 . 1 1 26 26 THR N N 15 113.192 0.2 . . . . . . 26 THR N . 26620 1 115 . 1 1 27 27 LYS H H 1 10.098 0.02 . . . . . . 27 LYS N . 26620 1 116 . 1 1 27 27 LYS N N 15 121.312 0.2 . . . . . . 27 LYS N . 26620 1 117 . 1 1 28 28 SER H H 1 9.133 0.02 . . . . . . 28 SER N . 26620 1 118 . 1 1 28 28 SER N N 15 114.226 0.2 . . . . . . 28 SER N . 26620 1 119 . 1 1 29 29 GLU H H 1 7.666 0.02 . . . . . . 29 GLU N . 26620 1 120 . 1 1 29 29 GLU N N 15 124.601 0.2 . . . . . . 29 GLU N . 26620 1 121 . 1 1 30 30 ALA CB C 13 15.483 0.3 . . . . . . 30 ALA CB . 26620 1 122 . 1 1 30 30 ALA H H 1 8.812 0.02 . . . . . . 30 ALA CB . 26620 1 123 . 1 1 30 30 ALA HB1 H 1 1.229 0.02 . . . . . . 30 ALA MB . 26620 1 124 . 1 1 30 30 ALA HB2 H 1 1.229 0.02 . . . . . . 30 ALA MB . 26620 1 125 . 1 1 30 30 ALA HB3 H 1 1.229 0.02 . . . . . . 30 ALA MB . 26620 1 126 . 1 1 30 30 ALA N N 15 122.446 0.2 . . . . . . 30 ALA N . 26620 1 127 . 1 1 31 31 GLN H H 1 9.297 0.02 . . . . . . 31 GLN N . 26620 1 128 . 1 1 31 31 GLN N N 15 120.521 0.2 . . . . . . 31 GLN N . 26620 1 129 . 1 1 32 32 ALA CB C 13 15.228 0.3 . . . . . . 32 ALA CB . 26620 1 130 . 1 1 32 32 ALA H H 1 7.922 0.02 . . . . . . 32 ALA CB . 26620 1 131 . 1 1 32 32 ALA HB1 H 1 1.642 0.02 . . . . . . 32 ALA MB . 26620 1 132 . 1 1 32 32 ALA HB2 H 1 1.642 0.02 . . . . . . 32 ALA MB . 26620 1 133 . 1 1 32 32 ALA HB3 H 1 1.642 0.02 . . . . . . 32 ALA MB . 26620 1 134 . 1 1 32 32 ALA N N 15 123.698 0.2 . . . . . . 32 ALA N . 26620 1 135 . 1 1 33 33 LEU CD1 C 13 23.335 0.3 . . . . . . 33 LEU CD1 . 26620 1 136 . 1 1 33 33 LEU CD2 C 13 19.840 0.3 . . . . . . 33 LEU CD2 . 26620 1 137 . 1 1 33 33 LEU H H 1 7.406 0.02 . . . . . . 33 LEU CD2 . 26620 1 138 . 1 1 33 33 LEU HD11 H 1 0.863 0.02 . . . . . . 33 LEU MD1 . 26620 1 139 . 1 1 33 33 LEU HD12 H 1 0.863 0.02 . . . . . . 33 LEU MD1 . 26620 1 140 . 1 1 33 33 LEU HD13 H 1 0.863 0.02 . . . . . . 33 LEU MD1 . 26620 1 141 . 1 1 33 33 LEU HD21 H 1 0.960 0.02 . . . . . . 33 LEU MD2 . 26620 1 142 . 1 1 33 33 LEU HD22 H 1 0.960 0.02 . . . . . . 33 LEU MD2 . 26620 1 143 . 1 1 33 33 LEU HD23 H 1 0.960 0.02 . . . . . . 33 LEU MD2 . 26620 1 144 . 1 1 33 33 LEU N N 15 117.013 0.2 . . . . . . 33 LEU N . 26620 1 145 . 1 1 34 34 GLY H H 1 7.772 0.02 . . . . . . 34 GLY N . 26620 1 146 . 1 1 34 34 GLY N N 15 104.034 0.2 . . . . . . 34 GLY N . 26620 1 147 . 1 1 35 35 TRP H H 1 8.311 0.02 . . . . . . 35 TRP N . 26620 1 148 . 1 1 35 35 TRP HE1 H 1 10.105 0.02 . . . . . . 35 TRP ME . 26620 1 149 . 1 1 35 35 TRP N N 15 123.514 0.2 . . . . . . 35 TRP N . 26620 1 150 . 1 1 35 35 TRP NE1 N 15 129.603 0.2 . . . . . . 35 TRP NE . 26620 1 151 . 1 1 36 36 VAL CG1 C 13 18.541 0.3 . . . . . . 36 VAL CG1 . 26620 1 152 . 1 1 36 36 VAL CG2 C 13 17.823 0.3 . . . . . . 36 VAL CG2 . 26620 1 153 . 1 1 36 36 VAL H H 1 8.816 0.02 . . . . . . 36 VAL CG2 . 26620 1 154 . 1 1 36 36 VAL HG11 H 1 0.850 0.02 . . . . . . 36 VAL MG1 . 26620 1 155 . 1 1 36 36 VAL HG12 H 1 0.850 0.02 . . . . . . 36 VAL MG1 . 26620 1 156 . 1 1 36 36 VAL HG13 H 1 0.850 0.02 . . . . . . 36 VAL MG1 . 26620 1 157 . 1 1 36 36 VAL HG21 H 1 0.867 0.02 . . . . . . 36 VAL MG2 . 26620 1 158 . 1 1 36 36 VAL HG22 H 1 0.867 0.02 . . . . . . 36 VAL MG2 . 26620 1 159 . 1 1 36 36 VAL HG23 H 1 0.867 0.02 . . . . . . 36 VAL MG2 . 26620 1 160 . 1 1 36 36 VAL N N 15 133.950 0.2 . . . . . . 36 VAL N . 26620 1 161 . 1 1 37 37 ALA CB C 13 15.646 0.3 . . . . . . 37 ALA CB . 26620 1 162 . 1 1 37 37 ALA H H 1 7.874 0.02 . . . . . . 37 ALA CB . 26620 1 163 . 1 1 37 37 ALA HB1 H 1 1.288 0.02 . . . . . . 37 ALA MB . 26620 1 164 . 1 1 37 37 ALA HB2 H 1 1.288 0.02 . . . . . . 37 ALA MB . 26620 1 165 . 1 1 37 37 ALA HB3 H 1 1.288 0.02 . . . . . . 37 ALA MB . 26620 1 166 . 1 1 37 37 ALA N N 15 130.837 0.2 . . . . . . 37 ALA N . 26620 1 167 . 1 1 38 38 SER H H 1 8.355 0.02 . . . . . . 38 SER N . 26620 1 168 . 1 1 38 38 SER N N 15 110.615 0.2 . . . . . . 38 SER N . 26620 1 169 . 1 1 39 39 LYS H H 1 7.864 0.02 . . . . . . 39 LYS N . 26620 1 170 . 1 1 39 39 LYS N N 15 119.860 0.2 . . . . . . 39 LYS N . 26620 1 171 . 1 1 40 40 GLY H H 1 7.757 0.02 . . . . . . 40 GLY N . 26620 1 172 . 1 1 40 40 GLY N N 15 107.827 0.2 . . . . . . 40 GLY N . 26620 1 173 . 1 1 41 41 ASN H H 1 7.459 0.02 . . . . . . 41 ASN N . 26620 1 174 . 1 1 41 41 ASN N N 15 114.597 0.2 . . . . . . 41 ASN N . 26620 1 175 . 1 1 42 42 LEU CD1 C 13 20.062 0.3 . . . . . . 42 LEU CD1 . 26620 1 176 . 1 1 42 42 LEU CD2 C 13 24.070 0.3 . . . . . . 42 LEU CD2 . 26620 1 177 . 1 1 42 42 LEU H H 1 8.154 0.02 . . . . . . 42 LEU CD2 . 26620 1 178 . 1 1 42 42 LEU HD11 H 1 0.195 0.02 . . . . . . 42 LEU MD1 . 26620 1 179 . 1 1 42 42 LEU HD12 H 1 0.195 0.02 . . . . . . 42 LEU MD1 . 26620 1 180 . 1 1 42 42 LEU HD13 H 1 0.195 0.02 . . . . . . 42 LEU MD1 . 26620 1 181 . 1 1 42 42 LEU HD21 H 1 0.119 0.02 . . . . . . 42 LEU MD2 . 26620 1 182 . 1 1 42 42 LEU HD22 H 1 0.119 0.02 . . . . . . 42 LEU MD2 . 26620 1 183 . 1 1 42 42 LEU HD23 H 1 0.119 0.02 . . . . . . 42 LEU MD2 . 26620 1 184 . 1 1 42 42 LEU N N 15 122.685 0.2 . . . . . . 42 LEU N . 26620 1 185 . 1 1 43 43 ALA CB C 13 15.745 0.3 . . . . . . 43 ALA CB . 26620 1 186 . 1 1 43 43 ALA H H 1 8.125 0.02 . . . . . . 43 ALA CB . 26620 1 187 . 1 1 43 43 ALA HB1 H 1 1.581 0.02 . . . . . . 43 ALA MB . 26620 1 188 . 1 1 43 43 ALA HB2 H 1 1.581 0.02 . . . . . . 43 ALA MB . 26620 1 189 . 1 1 43 43 ALA HB3 H 1 1.581 0.02 . . . . . . 43 ALA MB . 26620 1 190 . 1 1 43 43 ALA N N 15 116.422 0.2 . . . . . . 43 ALA N . 26620 1 191 . 1 1 44 44 ASP H H 1 7.319 0.02 . . . . . . 44 ASP N . 26620 1 192 . 1 1 44 44 ASP N N 15 114.895 0.2 . . . . . . 44 ASP N . 26620 1 193 . 1 1 45 45 VAL CG1 C 13 19.397 0.3 . . . . . . 45 VAL CG1 . 26620 1 194 . 1 1 45 45 VAL CG2 C 13 14.984 0.3 . . . . . . 45 VAL CG2 . 26620 1 195 . 1 1 45 45 VAL H H 1 7.222 0.02 . . . . . . 45 VAL CG2 . 26620 1 196 . 1 1 45 45 VAL HG11 H 1 0.923 0.02 . . . . . . 45 VAL MG1 . 26620 1 197 . 1 1 45 45 VAL HG12 H 1 0.923 0.02 . . . . . . 45 VAL MG1 . 26620 1 198 . 1 1 45 45 VAL HG13 H 1 0.923 0.02 . . . . . . 45 VAL MG1 . 26620 1 199 . 1 1 45 45 VAL HG21 H 1 0.899 0.02 . . . . . . 45 VAL MG2 . 26620 1 200 . 1 1 45 45 VAL HG22 H 1 0.899 0.02 . . . . . . 45 VAL MG2 . 26620 1 201 . 1 1 45 45 VAL HG23 H 1 0.899 0.02 . . . . . . 45 VAL MG2 . 26620 1 202 . 1 1 45 45 VAL N N 15 110.419 0.2 . . . . . . 45 VAL N . 26620 1 203 . 1 1 46 46 ALA CB C 13 15.586 0.3 . . . . . . 46 ALA CB . 26620 1 204 . 1 1 46 46 ALA H H 1 8.434 0.02 . . . . . . 46 ALA CB . 26620 1 205 . 1 1 46 46 ALA HB1 H 1 1.051 0.02 . . . . . . 46 ALA MB . 26620 1 206 . 1 1 46 46 ALA HB2 H 1 1.051 0.02 . . . . . . 46 ALA MB . 26620 1 207 . 1 1 46 46 ALA HB3 H 1 1.051 0.02 . . . . . . 46 ALA MB . 26620 1 208 . 1 1 46 46 ALA N N 15 125.644 0.2 . . . . . . 46 ALA N . 26620 1 209 . 1 1 48 48 GLY H H 1 8.626 0.02 . . . . . . 48 GLY N . 26620 1 210 . 1 1 48 48 GLY N N 15 112.208 0.2 . . . . . . 48 GLY N . 26620 1 211 . 1 1 49 49 LYS H H 1 7.864 0.02 . . . . . . 49 LYS N . 26620 1 212 . 1 1 49 49 LYS N N 15 119.860 0.2 . . . . . . 49 LYS N . 26620 1 213 . 1 1 50 50 SER H H 1 8.121 0.02 . . . . . . 50 SER N . 26620 1 214 . 1 1 50 50 SER N N 15 113.761 0.2 . . . . . . 50 SER N . 26620 1 215 . 1 1 51 51 ILE CD1 C 13 7.448 0.3 . . . . . . 51 ILE CD1 . 26620 1 216 . 1 1 51 51 ILE CG2 C 13 16.582 0.3 . . . . . . 51 ILE CG2 . 26620 1 217 . 1 1 51 51 ILE H H 1 8.596 0.02 . . . . . . 51 ILE CG2 . 26620 1 218 . 1 1 51 51 ILE HD11 H 1 -0.389 0.02 . . . . . . 51 ILE MD1 . 26620 1 219 . 1 1 51 51 ILE HD12 H 1 -0.389 0.02 . . . . . . 51 ILE MD1 . 26620 1 220 . 1 1 51 51 ILE HD13 H 1 -0.389 0.02 . . . . . . 51 ILE MD1 . 26620 1 221 . 1 1 51 51 ILE HG21 H 1 0.840 0.02 . . . . . . 51 ILE MG2 . 26620 1 222 . 1 1 51 51 ILE HG22 H 1 0.840 0.02 . . . . . . 51 ILE MG2 . 26620 1 223 . 1 1 51 51 ILE HG23 H 1 0.840 0.02 . . . . . . 51 ILE MG2 . 26620 1 224 . 1 1 51 51 ILE N N 15 123.968 0.2 . . . . . . 51 ILE N . 26620 1 225 . 1 1 52 52 GLY H H 1 9.236 0.02 . . . . . . 52 GLY N . 26620 1 226 . 1 1 52 52 GLY N N 15 114.216 0.2 . . . . . . 52 GLY N . 26620 1 227 . 1 1 53 53 GLY H H 1 9.616 0.02 . . . . . . 53 GLY N . 26620 1 228 . 1 1 53 53 GLY N N 15 107.220 0.2 . . . . . . 53 GLY N . 26620 1 229 . 1 1 54 54 ASP H H 1 8.635 0.02 . . . . . . 54 ASP N . 26620 1 230 . 1 1 54 54 ASP N N 15 122.004 0.2 . . . . . . 54 ASP N . 26620 1 231 . 1 1 55 55 ILE CD1 C 13 9.123 0.3 . . . . . . 55 ILE CD1 . 26620 1 232 . 1 1 55 55 ILE CG2 C 13 14.210 0.3 . . . . . . 55 ILE CG2 . 26620 1 233 . 1 1 55 55 ILE H H 1 8.263 0.02 . . . . . . 55 ILE CG2 . 26620 1 234 . 1 1 55 55 ILE HD11 H 1 0.908 0.02 . . . . . . 55 ILE MD1 . 26620 1 235 . 1 1 55 55 ILE HD12 H 1 0.908 0.02 . . . . . . 55 ILE MD1 . 26620 1 236 . 1 1 55 55 ILE HD13 H 1 0.908 0.02 . . . . . . 55 ILE MD1 . 26620 1 237 . 1 1 55 55 ILE HG21 H 1 0.895 0.02 . . . . . . 55 ILE MG2 . 26620 1 238 . 1 1 55 55 ILE HG22 H 1 0.895 0.02 . . . . . . 55 ILE MG2 . 26620 1 239 . 1 1 55 55 ILE HG23 H 1 0.895 0.02 . . . . . . 55 ILE MG2 . 26620 1 240 . 1 1 55 55 ILE N N 15 118.445 0.2 . . . . . . 55 ILE N . 26620 1 241 . 1 1 56 56 PHE H H 1 8.941 0.02 . . . . . . 56 PHE N . 26620 1 242 . 1 1 56 56 PHE N N 15 131.687 0.2 . . . . . . 56 PHE N . 26620 1 243 . 1 1 58 58 ASN H H 1 6.383 0.02 . . . . . . 58 ASN N . 26620 1 244 . 1 1 58 58 ASN N N 15 118.809 0.2 . . . . . . 58 ASN N . 26620 1 245 . 1 1 59 59 ARG H H 1 7.864 0.02 . . . . . . 59 ARG N . 26620 1 246 . 1 1 59 59 ARG N N 15 119.860 0.2 . . . . . . 59 ARG N . 26620 1 247 . 1 1 60 60 GLU H H 1 8.572 0.02 . . . . . . 60 GLU N . 26620 1 248 . 1 1 60 60 GLU N N 15 116.216 0.2 . . . . . . 60 GLU N . 26620 1 249 . 1 1 61 61 GLY H H 1 7.465 0.02 . . . . . . 61 GLY N . 26620 1 250 . 1 1 61 61 GLY N N 15 106.929 0.2 . . . . . . 61 GLY N . 26620 1 251 . 1 1 62 62 LYS H H 1 8.189 0.02 . . . . . . 62 LYS N . 26620 1 252 . 1 1 62 62 LYS N N 15 117.807 0.2 . . . . . . 62 LYS N . 26620 1 253 . 1 1 63 63 LEU CD1 C 13 21.496 0.3 . . . . . . 63 LEU CD1 . 26620 1 254 . 1 1 63 63 LEU CD2 C 13 18.546 0.3 . . . . . . 63 LEU CD2 . 26620 1 255 . 1 1 63 63 LEU H H 1 7.477 0.02 . . . . . . 63 LEU CD2 . 26620 1 256 . 1 1 63 63 LEU HD11 H 1 -1.164 0.02 . . . . . . 63 LEU MD1 . 26620 1 257 . 1 1 63 63 LEU HD12 H 1 -1.164 0.02 . . . . . . 63 LEU MD1 . 26620 1 258 . 1 1 63 63 LEU HD13 H 1 -1.164 0.02 . . . . . . 63 LEU MD1 . 26620 1 259 . 1 1 63 63 LEU HD21 H 1 -1.172 0.02 . . . . . . 63 LEU MD2 . 26620 1 260 . 1 1 63 63 LEU HD22 H 1 -1.172 0.02 . . . . . . 63 LEU MD2 . 26620 1 261 . 1 1 63 63 LEU HD23 H 1 -1.172 0.02 . . . . . . 63 LEU MD2 . 26620 1 262 . 1 1 63 63 LEU N N 15 119.080 0.2 . . . . . . 63 LEU N . 26620 1 263 . 1 1 65 65 GLY H H 1 8.658 0.02 . . . . . . 65 GLY N . 26620 1 264 . 1 1 65 65 GLY N N 15 114.860 0.2 . . . . . . 65 GLY N . 26620 1 265 . 1 1 66 66 LYS H H 1 8.214 0.02 . . . . . . 66 LYS N . 26620 1 266 . 1 1 66 66 LYS N N 15 121.023 0.2 . . . . . . 66 LYS N . 26620 1 267 . 1 1 68 68 GLY H H 1 8.798 0.02 . . . . . . 68 GLY N . 26620 1 268 . 1 1 68 68 GLY N N 15 115.332 0.2 . . . . . . 68 GLY N . 26620 1 269 . 1 1 69 69 ARG H H 1 8.044 0.02 . . . . . . 69 ARG N . 26620 1 270 . 1 1 69 69 ARG HE H 1 8.435 0.02 . . . . . . 69 ARG ME . 26620 1 271 . 1 1 69 69 ARG N N 15 121.926 0.2 . . . . . . 69 ARG N . 26620 1 272 . 1 1 69 69 ARG NE N 15 116.747 0.2 . . . . . . 69 ARG NE . 26620 1 273 . 1 1 70 70 THR CG2 C 13 18.801 0.3 . . . . . . 70 THR CG2 . 26620 1 274 . 1 1 70 70 THR H H 1 8.154 0.02 . . . . . . 70 THR CG2 . 26620 1 275 . 1 1 70 70 THR HG21 H 1 1.185 0.02 . . . . . . 70 THR MG2 . 26620 1 276 . 1 1 70 70 THR HG22 H 1 1.185 0.02 . . . . . . 70 THR MG2 . 26620 1 277 . 1 1 70 70 THR HG23 H 1 1.185 0.02 . . . . . . 70 THR MG2 . 26620 1 278 . 1 1 70 70 THR N N 15 122.685 0.2 . . . . . . 70 THR N . 26620 1 279 . 1 1 71 71 TRP H H 1 9.130 0.02 . . . . . . 71 TRP N . 26620 1 280 . 1 1 71 71 TRP HE1 H 1 8.828 0.02 . . . . . . 71 TRP ME . 26620 1 281 . 1 1 71 71 TRP N N 15 124.606 0.2 . . . . . . 71 TRP N . 26620 1 282 . 1 1 71 71 TRP NE1 N 15 125.738 0.2 . . . . . . 71 TRP NE . 26620 1 283 . 1 1 72 72 ARG H H 1 8.506 0.02 . . . . . . 72 ARG NE . 26620 1 284 . 1 1 72 72 ARG N N 15 121.641 0.2 . . . . . . 72 ARG N . 26620 1 285 . 1 1 73 73 GLU H H 1 8.177 0.02 . . . . . . 73 GLU N . 26620 1 286 . 1 1 73 73 GLU N N 15 114.219 0.2 . . . . . . 73 GLU N . 26620 1 287 . 1 1 74 74 ALA CB C 13 19.997 0.3 . . . . . . 74 ALA CB . 26620 1 288 . 1 1 74 74 ALA H H 1 9.109 0.02 . . . . . . 74 ALA CB . 26620 1 289 . 1 1 74 74 ALA HB1 H 1 1.251 0.02 . . . . . . 74 ALA MB . 26620 1 290 . 1 1 74 74 ALA HB2 H 1 1.251 0.02 . . . . . . 74 ALA MB . 26620 1 291 . 1 1 74 74 ALA HB3 H 1 1.251 0.02 . . . . . . 74 ALA MB . 26620 1 292 . 1 1 74 74 ALA N N 15 120.486 0.2 . . . . . . 74 ALA N . 26620 1 293 . 1 1 75 75 ASP H H 1 9.519 0.02 . . . . . . 75 ASP N . 26620 1 294 . 1 1 75 75 ASP N N 15 123.587 0.2 . . . . . . 75 ASP N . 26620 1 295 . 1 1 76 76 ILE CD1 C 13 5.710 0.3 . . . . . . 76 ILE CD1 . 26620 1 296 . 1 1 76 76 ILE CG2 C 13 12.420 0.3 . . . . . . 76 ILE CG2 . 26620 1 297 . 1 1 76 76 ILE H H 1 7.721 0.02 . . . . . . 76 ILE CG2 . 26620 1 298 . 1 1 76 76 ILE HD11 H 1 0.332 0.02 . . . . . . 76 ILE MD1 . 26620 1 299 . 1 1 76 76 ILE HD12 H 1 0.332 0.02 . . . . . . 76 ILE MD1 . 26620 1 300 . 1 1 76 76 ILE HD13 H 1 0.332 0.02 . . . . . . 76 ILE MD1 . 26620 1 301 . 1 1 76 76 ILE HG21 H 1 -0.271 0.02 . . . . . . 76 ILE MG2 . 26620 1 302 . 1 1 76 76 ILE HG22 H 1 -0.271 0.02 . . . . . . 76 ILE MG2 . 26620 1 303 . 1 1 76 76 ILE HG23 H 1 -0.271 0.02 . . . . . . 76 ILE MG2 . 26620 1 304 . 1 1 76 76 ILE N N 15 126.564 0.2 . . . . . . 76 ILE N . 26620 1 305 . 1 1 77 77 ASN H H 1 8.700 0.02 . . . . . . 77 ASN N . 26620 1 306 . 1 1 77 77 ASN N N 15 115.780 0.2 . . . . . . 77 ASN N . 26620 1 307 . 1 1 78 78 TYR H H 1 8.888 0.02 . . . . . . 78 TYR N . 26620 1 308 . 1 1 78 78 TYR N N 15 121.807 0.2 . . . . . . 78 TYR N . 26620 1 309 . 1 1 79 79 THR CG2 C 13 19.283 0.3 . . . . . . 79 THR CG2 . 26620 1 310 . 1 1 79 79 THR H H 1 7.961 0.02 . . . . . . 79 THR CG2 . 26620 1 311 . 1 1 79 79 THR HG21 H 1 1.031 0.02 . . . . . . 79 THR MG2 . 26620 1 312 . 1 1 79 79 THR HG22 H 1 1.031 0.02 . . . . . . 79 THR MG2 . 26620 1 313 . 1 1 79 79 THR HG23 H 1 1.031 0.02 . . . . . . 79 THR MG2 . 26620 1 314 . 1 1 79 79 THR N N 15 120.149 0.2 . . . . . . 79 THR N . 26620 1 315 . 1 1 80 80 SER H H 1 7.255 0.02 . . . . . . 80 SER N . 26620 1 316 . 1 1 80 80 SER N N 15 113.412 0.2 . . . . . . 80 SER N . 26620 1 317 . 1 1 81 81 GLY H H 1 8.801 0.02 . . . . . . 81 GLY N . 26620 1 318 . 1 1 81 81 GLY N N 15 108.266 0.2 . . . . . . 81 GLY N . 26620 1 319 . 1 1 82 82 PHE H H 1 8.665 0.02 . . . . . . 82 PHE N . 26620 1 320 . 1 1 82 82 PHE N N 15 122.351 0.2 . . . . . . 82 PHE N . 26620 1 321 . 1 1 83 83 ARG H H 1 8.266 0.02 . . . . . . 83 ARG N . 26620 1 322 . 1 1 83 83 ARG HE H 1 9.736 0.02 . . . . . . 83 ARG ME . 26620 1 323 . 1 1 83 83 ARG N N 15 120.035 0.2 . . . . . . 83 ARG N . 26620 1 324 . 1 1 83 83 ARG NE N 15 118.183 0.2 . . . . . . 83 ARG NE . 26620 1 325 . 1 1 84 84 ASN H H 1 8.823 0.02 . . . . . . 84 ASN NE . 26620 1 326 . 1 1 84 84 ASN N N 15 120.339 0.2 . . . . . . 84 ASN N . 26620 1 327 . 1 1 85 85 SER H H 1 8.331 0.02 . . . . . . 85 SER N . 26620 1 328 . 1 1 85 85 SER N N 15 113.064 0.2 . . . . . . 85 SER N . 26620 1 329 . 1 1 86 86 ASP H H 1 7.723 0.02 . . . . . . 86 ASP N . 26620 1 330 . 1 1 86 86 ASP N N 15 123.165 0.2 . . . . . . 86 ASP N . 26620 1 331 . 1 1 87 87 ARG H H 1 9.384 0.02 . . . . . . 87 ARG N . 26620 1 332 . 1 1 87 87 ARG HE H 1 7.047 0.02 . . . . . . 87 ARG ME . 26620 1 333 . 1 1 87 87 ARG N N 15 124.161 0.2 . . . . . . 87 ARG N . 26620 1 334 . 1 1 87 87 ARG NE N 15 121.010 0.2 . . . . . . 87 ARG NE . 26620 1 335 . 1 1 88 88 ILE CD1 C 13 12.707 0.3 . . . . . . 88 ILE CD1 . 26620 1 336 . 1 1 88 88 ILE CG2 C 13 14.859 0.3 . . . . . . 88 ILE CG2 . 26620 1 337 . 1 1 88 88 ILE H H 1 9.396 0.02 . . . . . . 88 ILE CG2 . 26620 1 338 . 1 1 88 88 ILE HD11 H 1 1.116 0.02 . . . . . . 88 ILE MD1 . 26620 1 339 . 1 1 88 88 ILE HD12 H 1 1.116 0.02 . . . . . . 88 ILE MD1 . 26620 1 340 . 1 1 88 88 ILE HD13 H 1 1.116 0.02 . . . . . . 88 ILE MD1 . 26620 1 341 . 1 1 88 88 ILE HG21 H 1 1.099 0.02 . . . . . . 88 ILE MG2 . 26620 1 342 . 1 1 88 88 ILE HG22 H 1 1.099 0.02 . . . . . . 88 ILE MG2 . 26620 1 343 . 1 1 88 88 ILE HG23 H 1 1.099 0.02 . . . . . . 88 ILE MG2 . 26620 1 344 . 1 1 88 88 ILE N N 15 123.595 0.2 . . . . . . 88 ILE N . 26620 1 345 . 1 1 89 89 LEU CD1 C 13 21.512 0.3 . . . . . . 89 LEU CD1 . 26620 1 346 . 1 1 89 89 LEU CD2 C 13 21.304 0.3 . . . . . . 89 LEU CD2 . 26620 1 347 . 1 1 89 89 LEU H H 1 9.423 0.02 . . . . . . 89 LEU CD2 . 26620 1 348 . 1 1 89 89 LEU HD11 H 1 0.298 0.02 . . . . . . 89 LEU MD1 . 26620 1 349 . 1 1 89 89 LEU HD12 H 1 0.298 0.02 . . . . . . 89 LEU MD1 . 26620 1 350 . 1 1 89 89 LEU HD13 H 1 0.298 0.02 . . . . . . 89 LEU MD1 . 26620 1 351 . 1 1 89 89 LEU HD21 H 1 0.609 0.02 . . . . . . 89 LEU MD2 . 26620 1 352 . 1 1 89 89 LEU HD22 H 1 0.609 0.02 . . . . . . 89 LEU MD2 . 26620 1 353 . 1 1 89 89 LEU HD23 H 1 0.609 0.02 . . . . . . 89 LEU MD2 . 26620 1 354 . 1 1 89 89 LEU N N 15 131.149 0.2 . . . . . . 89 LEU N . 26620 1 355 . 1 1 90 90 TYR H H 1 9.207 0.02 . . . . . . 90 TYR N . 26620 1 356 . 1 1 90 90 TYR N N 15 118.540 0.2 . . . . . . 90 TYR N . 26620 1 357 . 1 1 91 91 SER H H 1 8.763 0.02 . . . . . . 91 SER N . 26620 1 358 . 1 1 91 91 SER N N 15 121.178 0.2 . . . . . . 91 SER N . 26620 1 359 . 1 1 92 92 SER H H 1 8.121 0.02 . . . . . . 92 SER N . 26620 1 360 . 1 1 92 92 SER N N 15 113.761 0.2 . . . . . . 92 SER N . 26620 1 361 . 1 1 93 93 ASP H H 1 7.970 0.02 . . . . . . 93 ASP N . 26620 1 362 . 1 1 93 93 ASP N N 15 115.420 0.2 . . . . . . 93 ASP N . 26620 1 363 . 1 1 94 94 TRP H H 1 7.157 0.02 . . . . . . 94 TRP N . 26620 1 364 . 1 1 94 94 TRP HE1 H 1 9.595 0.02 . . . . . . 94 TRP ME . 26620 1 365 . 1 1 94 94 TRP N N 15 115.715 0.2 . . . . . . 94 TRP N . 26620 1 366 . 1 1 94 94 TRP NE1 N 15 128.011 0.2 . . . . . . 94 TRP NE . 26620 1 367 . 1 1 95 95 LEU CD1 C 13 22.503 0.3 . . . . . . 95 LEU CD1 . 26620 1 368 . 1 1 95 95 LEU CD2 C 13 21.249 0.3 . . . . . . 95 LEU CD2 . 26620 1 369 . 1 1 95 95 LEU H H 1 8.116 0.02 . . . . . . 95 LEU CD2 . 26620 1 370 . 1 1 95 95 LEU HD11 H 1 0.946 0.02 . . . . . . 95 LEU MD1 . 26620 1 371 . 1 1 95 95 LEU HD12 H 1 0.946 0.02 . . . . . . 95 LEU MD1 . 26620 1 372 . 1 1 95 95 LEU HD13 H 1 0.946 0.02 . . . . . . 95 LEU MD1 . 26620 1 373 . 1 1 95 95 LEU HD21 H 1 1.041 0.02 . . . . . . 95 LEU MD2 . 26620 1 374 . 1 1 95 95 LEU HD22 H 1 1.041 0.02 . . . . . . 95 LEU MD2 . 26620 1 375 . 1 1 95 95 LEU HD23 H 1 1.041 0.02 . . . . . . 95 LEU MD2 . 26620 1 376 . 1 1 95 95 LEU N N 15 119.832 0.2 . . . . . . 95 LEU N . 26620 1 377 . 1 1 96 96 ILE CD1 C 13 11.496 0.3 . . . . . . 96 ILE CD1 . 26620 1 378 . 1 1 96 96 ILE CG2 C 13 16.257 0.3 . . . . . . 96 ILE CG2 . 26620 1 379 . 1 1 96 96 ILE H H 1 8.740 0.02 . . . . . . 96 ILE CG2 . 26620 1 380 . 1 1 96 96 ILE HD11 H 1 1.056 0.02 . . . . . . 96 ILE MD1 . 26620 1 381 . 1 1 96 96 ILE HD12 H 1 1.056 0.02 . . . . . . 96 ILE MD1 . 26620 1 382 . 1 1 96 96 ILE HD13 H 1 1.056 0.02 . . . . . . 96 ILE MD1 . 26620 1 383 . 1 1 96 96 ILE HG21 H 1 1.150 0.02 . . . . . . 96 ILE MG2 . 26620 1 384 . 1 1 96 96 ILE HG22 H 1 1.150 0.02 . . . . . . 96 ILE MG2 . 26620 1 385 . 1 1 96 96 ILE HG23 H 1 1.150 0.02 . . . . . . 96 ILE MG2 . 26620 1 386 . 1 1 96 96 ILE N N 15 118.950 0.2 . . . . . . 96 ILE N . 26620 1 387 . 1 1 97 97 TYR H H 1 10.261 0.02 . . . . . . 97 TYR N . 26620 1 388 . 1 1 97 97 TYR N N 15 129.351 0.2 . . . . . . 97 TYR N . 26620 1 389 . 1 1 98 98 LYS H H 1 9.494 0.02 . . . . . . 98 LYS N . 26620 1 390 . 1 1 98 98 LYS N N 15 116.928 0.2 . . . . . . 98 LYS N . 26620 1 391 . 1 1 99 99 THR CG2 C 13 16.582 0.3 . . . . . . 99 THR CG2 . 26620 1 392 . 1 1 99 99 THR H H 1 8.749 0.02 . . . . . . 99 THR CG2 . 26620 1 393 . 1 1 99 99 THR HG21 H 1 0.840 0.02 . . . . . . 99 THR MG2 . 26620 1 394 . 1 1 99 99 THR HG22 H 1 0.840 0.02 . . . . . . 99 THR MG2 . 26620 1 395 . 1 1 99 99 THR HG23 H 1 0.840 0.02 . . . . . . 99 THR MG2 . 26620 1 396 . 1 1 99 99 THR N N 15 116.248 0.2 . . . . . . 99 THR N . 26620 1 397 . 1 1 100 100 THR CG2 C 13 19.224 0.3 . . . . . . 100 THR CG2 . 26620 1 398 . 1 1 100 100 THR H H 1 9.013 0.02 . . . . . . 100 THR CG2 . 26620 1 399 . 1 1 100 100 THR HG21 H 1 1.126 0.02 . . . . . . 100 THR MG2 . 26620 1 400 . 1 1 100 100 THR HG22 H 1 1.126 0.02 . . . . . . 100 THR MG2 . 26620 1 401 . 1 1 100 100 THR HG23 H 1 1.126 0.02 . . . . . . 100 THR MG2 . 26620 1 402 . 1 1 100 100 THR N N 15 117.344 0.2 . . . . . . 100 THR N . 26620 1 403 . 1 1 101 101 ASP H H 1 8.346 0.02 . . . . . . 101 ASP N . 26620 1 404 . 1 1 101 101 ASP N N 15 123.489 0.2 . . . . . . 101 ASP N . 26620 1 405 . 1 1 102 102 HIS H H 1 8.719 0.02 . . . . . . 102 HIS N . 26620 1 406 . 1 1 102 102 HIS N N 15 117.606 0.2 . . . . . . 102 HIS N . 26620 1 407 . 1 1 103 103 TYR H H 1 7.290 0.02 . . . . . . 103 TYR N . 26620 1 408 . 1 1 103 103 TYR N N 15 107.291 0.2 . . . . . . 103 TYR N . 26620 1 409 . 1 1 104 104 GLN H H 1 7.279 0.02 . . . . . . 104 GLN N . 26620 1 410 . 1 1 104 104 GLN N N 15 120.239 0.2 . . . . . . 104 GLN N . 26620 1 411 . 1 1 105 105 THR CG2 C 13 19.326 0.3 . . . . . . 105 THR CG2 . 26620 1 412 . 1 1 105 105 THR H H 1 9.763 0.02 . . . . . . 105 THR CG2 . 26620 1 413 . 1 1 105 105 THR HG21 H 1 1.157 0.02 . . . . . . 105 THR MG2 . 26620 1 414 . 1 1 105 105 THR HG22 H 1 1.157 0.02 . . . . . . 105 THR MG2 . 26620 1 415 . 1 1 105 105 THR HG23 H 1 1.157 0.02 . . . . . . 105 THR MG2 . 26620 1 416 . 1 1 105 105 THR N N 15 114.774 0.2 . . . . . . 105 THR N . 26620 1 417 . 1 1 106 106 PHE H H 1 8.596 0.02 . . . . . . 106 PHE N . 26620 1 418 . 1 1 106 106 PHE N N 15 117.970 0.2 . . . . . . 106 PHE N . 26620 1 419 . 1 1 107 107 THR CG2 C 13 19.531 0.3 . . . . . . 107 THR CG2 . 26620 1 420 . 1 1 107 107 THR H H 1 9.012 0.02 . . . . . . 107 THR CG2 . 26620 1 421 . 1 1 107 107 THR HG21 H 1 1.174 0.02 . . . . . . 107 THR MG2 . 26620 1 422 . 1 1 107 107 THR HG22 H 1 1.174 0.02 . . . . . . 107 THR MG2 . 26620 1 423 . 1 1 107 107 THR HG23 H 1 1.174 0.02 . . . . . . 107 THR MG2 . 26620 1 424 . 1 1 107 107 THR N N 15 116.334 0.2 . . . . . . 107 THR N . 26620 1 425 . 1 1 108 108 LYS H H 1 8.963 0.02 . . . . . . 108 LYS N . 26620 1 426 . 1 1 108 108 LYS N N 15 130.611 0.2 . . . . . . 108 LYS N . 26620 1 427 . 1 1 109 109 ILE CD1 C 13 11.288 0.3 . . . . . . 109 ILE CD1 . 26620 1 428 . 1 1 109 109 ILE CG2 C 13 15.144 0.3 . . . . . . 109 ILE CG2 . 26620 1 429 . 1 1 109 109 ILE H H 1 8.907 0.02 . . . . . . 109 ILE CG2 . 26620 1 430 . 1 1 109 109 ILE HD11 H 1 0.858 0.02 . . . . . . 109 ILE MD1 . 26620 1 431 . 1 1 109 109 ILE HD12 H 1 0.858 0.02 . . . . . . 109 ILE MD1 . 26620 1 432 . 1 1 109 109 ILE HD13 H 1 0.858 0.02 . . . . . . 109 ILE MD1 . 26620 1 433 . 1 1 109 109 ILE HG21 H 1 0.804 0.02 . . . . . . 109 ILE MG2 . 26620 1 434 . 1 1 109 109 ILE HG22 H 1 0.804 0.02 . . . . . . 109 ILE MG2 . 26620 1 435 . 1 1 109 109 ILE HG23 H 1 0.804 0.02 . . . . . . 109 ILE MG2 . 26620 1 436 . 1 1 109 109 ILE N N 15 122.462 0.2 . . . . . . 109 ILE N . 26620 1 437 . 1 1 110 110 ARG H H 1 8.165 0.02 . . . . . . 110 ARG N . 26620 1 438 . 1 1 110 110 ARG N N 15 127.435 0.2 . . . . . . 110 ARG N . 26620 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 26620 _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 s _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 5 '15N T1 relaxation' . . . 26620 1 6 '15N T2 relaxation' . . . 26620 1 7 '15N-1H NOE' . . . 26620 1 8 'DZ (IZCZ compensated) relaxation' . . . 26620 1 9 'DY (IZCZ compensated) relaxation' . . . 26620 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 0.094 0.008 24.54 0.50 . . . . . . . . . . . . . . . . . . . . . 26620 1 2 . 1 1 3 3 VAL CG1 C 13 0.299 0.009 51.44 0.51 . . . . . . . . . . . . . . . . . . . . . 26620 1 3 . 1 1 3 3 VAL CG2 C 13 0.298 0.004 42.99 0.25 . . . . . . . . . . . . . . . . . . . . . 26620 1 4 . 1 1 3 3 VAL N N 15 0.437 0.006 77.49 2.42 . . . . . . . . . . . . . . . . . . . . . 26620 1 5 . 1 1 4 4 ILE CD1 C 13 0.493 0.011 20.34 0.55 . . . . . . . . . . . . . . . . . . . . . 26620 1 6 . 1 1 4 4 ILE CG2 C 13 0.761 0.015 15.40 0.53 . . . . . . . . . . . . . . . . . . . . . 26620 1 7 . 1 1 4 4 ILE N N 15 0.669 0.005 69.30 4.25 . . . . . . . . . . . . . . . . . . . . . 26620 1 8 . 1 1 5 5 ASN N N 15 0.798 0.009 9.31 8.02 . . . . . . . . . . . . . . . . . . . . . 26620 1 9 . 1 1 6 6 THR CG2 C 13 0.949 0.018 27.51 0.68 . . . . . . . . . . . . . . . . . . . . . 26620 1 10 . 1 1 6 6 THR N N 15 0.850 0.008 19.82 10.12 . . . . . . . . . . . . . . . . . . . . . 26620 1 11 . 1 1 7 7 PHE N N 15 0.888 0.006 2.12 4.55 . . . . . . . . . . . . . . . . . . . . . 26620 1 12 . 1 1 8 8 ASP N N 15 0.857 0.005 5.59 6.07 . . . . . . . . . . . . . . . . . . . . . 26620 1 13 . 1 1 9 9 GLY N N 15 0.877 0.012 0.23 1.63 . . . . . . . . . . . . . . . . . . . . . 26620 1 14 . 1 1 10 10 VAL CG2 C 13 0.889 0.009 41.56 0.66 . . . . . . . . . . . . . . . . . . . . . 26620 1 15 . 1 1 10 10 VAL N N 15 0.959 0.008 41.73 133.38 . . . . . . . . . . . . . . . . . . . . . 26620 1 16 . 1 1 11 11 ALA CB C 13 0.871 0.024 62.06 0.99 . . . . . . . . . . . . . . . . . . . . . 26620 1 17 . 1 1 11 11 ALA N N 15 0.908 0.006 3.80 7.12 . . . . . . . . . . . . . . . . . . . . . 26620 1 18 . 1 1 13 13 TYR N N 15 0.954 0.007 1.98 6.33 . . . . . . . . . . . . . . . . . . . . . 26620 1 19 . 1 1 14 14 LEU CD1 C 13 0.725 0.038 94.45 4.61 . . . . . . . . . . . . . . . . . . . . . 26620 1 20 . 1 1 14 14 LEU CD2 C 13 0.665 0.020 0.39 0.74 . . . . . . . . . . . . . . . . . . . . . 26620 1 21 . 1 1 14 14 LEU N N 15 0.933 0.006 4.32 9.85 . . . . . . . . . . . . . . . . . . . . . 26620 1 22 . 1 1 15 15 GLN N N 15 0.914 0.005 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26620 1 23 . 1 1 16 16 THR CG2 C 13 0.798 0.015 52.15 1.24 . . . . . . . . . . . . . . . . . . . . . 26620 1 24 . 1 1 16 16 THR N N 15 0.808 0.007 12.81 6.71 . . . . . . . . . . . . . . . . . . . . . 26620 1 25 . 1 1 18 18 HIS N N 15 0.883 0.009 26.44 14.32 . . . . . . . . . . . . . . . . . . . . . 26620 1 26 . 1 1 19 19 LYS N N 15 0.914 0.009 0.32 2.01 . . . . . . . . . . . . . . . . . . . . . 26620 1 27 . 1 1 20 20 LEU CD1 C 13 0.743 0.080 65.22 8.69 . . . . . . . . . . . . . . . . . . . . . 26620 1 28 . 1 1 20 20 LEU CD2 C 13 0.694 0.028 95.04 3.65 . . . . . . . . . . . . . . . . . . . . . 26620 1 29 . 1 1 20 20 LEU N N 15 0.872 0.006 46.19 13.28 . . . . . . . . . . . . . . . . . . . . . 26620 1 30 . 1 1 22 22 ASP N N 15 0.841 0.006 4.13 5.93 . . . . . . . . . . . . . . . . . . . . . 26620 1 31 . 1 1 23 23 ASN N N 15 0.806 0.009 10.97 7.15 . . . . . . . . . . . . . . . . . . . . . 26620 1 32 . 1 1 24 24 TYR N N 15 0.852 0.007 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26620 1 33 . 1 1 25 25 ILE CD1 C 13 0.831 0.016 22.56 1.10 . . . . . . . . . . . . . . . . . . . . . 26620 1 34 . 1 1 25 25 ILE CG2 C 13 0.741 0.015 39.42 0.70 . . . . . . . . . . . . . . . . . . . . . 26620 1 35 . 1 1 25 25 ILE N N 15 0.877 0.007 1.73 5.01 . . . . . . . . . . . . . . . . . . . . . 26620 1 36 . 1 1 26 26 THR CG2 C 13 0.974 0.021 23.97 0.69 . . . . . . . . . . . . . . . . . . . . . 26620 1 37 . 1 1 26 26 THR N N 15 0.857 0.009 19.88 10.91 . . . . . . . . . . . . . . . . . . . . . 26620 1 38 . 1 1 27 27 LYS N N 15 0.836 0.011 0.01 0.13 . . . . . . . . . . . . . . . . . . . . . 26620 1 39 . 1 1 28 28 SER N N 15 0.831 0.032 6.68 10.94 . . . . . . . . . . . . . . . . . . . . . 26620 1 40 . 1 1 29 29 GLU N N 15 0.887 0.010 0.06 0.62 . . . . . . . . . . . . . . . . . . . . . 26620 1 41 . 1 1 30 30 ALA CB C 13 0.933 0.026 57.61 1.75 . . . . . . . . . . . . . . . . . . . . . 26620 1 42 . 1 1 30 30 ALA N N 15 0.886 0.007 1.57 4.40 . . . . . . . . . . . . . . . . . . . . . 26620 1 43 . 1 1 31 31 GLN N N 15 0.897 0.004 0.31 1.66 . . . . . . . . . . . . . . . . . . . . . 26620 1 44 . 1 1 32 32 ALA CB C 13 0.889 0.011 22.89 0.53 . . . . . . . . . . . . . . . . . . . . . 26620 1 45 . 1 1 32 32 ALA N N 15 0.924 0.005 0.89 3.42 . . . . . . . . . . . . . . . . . . . . . 26620 1 46 . 1 1 33 33 LEU CD1 C 13 0.650 0.022 45.87 1.61 . . . . . . . . . . . . . . . . . . . . . 26620 1 47 . 1 1 33 33 LEU CD2 C 13 0.602 0.019 23.54 0.76 . . . . . . . . . . . . . . . . . . . . . 26620 1 48 . 1 1 33 33 LEU N N 15 0.880 0.005 0.00 0.04 . . . . . . . . . . . . . . . . . . . . . 26620 1 49 . 1 1 34 34 GLY N N 15 0.861 0.005 1.80 4.67 . . . . . . . . . . . . . . . . . . . . . 26620 1 50 . 1 1 35 35 TRP N N 15 0.913 0.008 4.65 9.90 . . . . . . . . . . . . . . . . . . . . . 26620 1 51 . 1 1 36 36 VAL CG1 C 13 0.724 0.008 35.11 0.67 . . . . . . . . . . . . . . . . . . . . . 26620 1 52 . 1 1 36 36 VAL CG2 C 13 0.680 0.018 40.42 0.60 . . . . . . . . . . . . . . . . . . . . . 26620 1 53 . 1 1 36 36 VAL N N 15 0.906 0.010 40.97 21.93 . . . . . . . . . . . . . . . . . . . . . 26620 1 54 . 1 1 37 37 ALA CB C 13 0.896 0.031 47.20 1.55 . . . . . . . . . . . . . . . . . . . . . 26620 1 55 . 1 1 37 37 ALA N N 15 0.906 0.022 2.11 8.48 . . . . . . . . . . . . . . . . . . . . . 26620 1 56 . 1 1 38 38 SER N N 15 0.883 0.025 3.20 23.97 . . . . . . . . . . . . . . . . . . . . . 26620 1 57 . 1 1 39 39 LYS N N 15 0.904 0.013 0.10 1.15 . . . . . . . . . . . . . . . . . . . . . 26620 1 58 . 1 1 40 40 GLY N N 15 0.814 0.025 11.64 10.06 . . . . . . . . . . . . . . . . . . . . . 26620 1 59 . 1 1 41 41 ASN N N 15 0.851 0.010 3.88 6.65 . . . . . . . . . . . . . . . . . . . . . 26620 1 60 . 1 1 42 42 LEU CD1 C 13 0.662 0.015 48.18 1.09 . . . . . . . . . . . . . . . . . . . . . 26620 1 61 . 1 1 42 42 LEU CD2 C 13 0.751 0.052 45.40 4.76 . . . . . . . . . . . . . . . . . . . . . 26620 1 62 . 1 1 43 43 ALA CB C 13 0.809 0.014 32.32 0.61 . . . . . . . . . . . . . . . . . . . . . 26620 1 63 . 1 1 44 44 ASP N N 15 0.826 0.005 22.94 9.73 . . . . . . . . . . . . . . . . . . . . . 26620 1 64 . 1 1 45 45 VAL CG1 C 13 0.799 0.017 28.85 0.55 . . . . . . . . . . . . . . . . . . . . . 26620 1 65 . 1 1 45 45 VAL CG2 C 13 0.764 0.016 14.73 0.86 . . . . . . . . . . . . . . . . . . . . . 26620 1 66 . 1 1 45 45 VAL N N 15 0.816 0.009 0.11 0.91 . . . . . . . . . . . . . . . . . . . . . 26620 1 67 . 1 1 46 46 ALA CB C 13 0.925 0.024 51.37 0.71 . . . . . . . . . . . . . . . . . . . . . 26620 1 68 . 1 1 46 46 ALA N N 15 0.846 0.007 0.06 0.72 . . . . . . . . . . . . . . . . . . . . . 26620 1 69 . 1 1 48 48 GLY N N 15 0.760 0.009 25.14 6.51 . . . . . . . . . . . . . . . . . . . . . 26620 1 70 . 1 1 49 49 LYS N N 15 0.895 0.010 1.60 4.99 . . . . . . . . . . . . . . . . . . . . . 26620 1 71 . 1 1 50 50 SER N N 15 0.912 0.008 59.28 29.19 . . . . . . . . . . . . . . . . . . . . . 26620 1 72 . 1 1 51 51 ILE CD1 C 13 0.295 0.007 24.00 0.75 . . . . . . . . . . . . . . . . . . . . . 26620 1 73 . 1 1 51 51 ILE CG2 C 13 0.789 0.047 48.60 1.72 . . . . . . . . . . . . . . . . . . . . . 26620 1 74 . 1 1 51 51 ILE N N 15 0.841 0.011 0.30 1.81 . . . . . . . . . . . . . . . . . . . . . 26620 1 75 . 1 1 52 52 GLY N N 15 0.860 0.007 42.13 14.23 . . . . . . . . . . . . . . . . . . . . . 26620 1 76 . 1 1 53 53 GLY N N 15 0.875 0.019 0.94 5.52 . . . . . . . . . . . . . . . . . . . . . 26620 1 77 . 1 1 54 54 ASP N N 15 0.938 0.026 5.58 24.34 . . . . . . . . . . . . . . . . . . . . . 26620 1 78 . 1 1 55 55 ILE CD1 C 13 0.222 0.007 26.75 0.50 . . . . . . . . . . . . . . . . . . . . . 26620 1 79 . 1 1 55 55 ILE CG2 C 13 0.661 0.016 72.10 1.23 . . . . . . . . . . . . . . . . . . . . . 26620 1 80 . 1 1 55 55 ILE N N 15 0.859 0.007 0.09 0.69 . . . . . . . . . . . . . . . . . . . . . 26620 1 81 . 1 1 56 56 PHE N N 15 1.000 0.000 167.93 178.78 . . . . . . . . . . . . . . . . . . . . . 26620 1 82 . 1 1 58 58 ASN N N 15 1.000 0.000 426.02 144.85 . . . . . . . . . . . . . . . . . . . . . 26620 1 83 . 1 1 61 61 GLY N N 15 0.860 0.013 0.06 0.59 . . . . . . . . . . . . . . . . . . . . . 26620 1 84 . 1 1 62 62 LYS N N 15 0.899 0.012 0.06 0.78 . . . . . . . . . . . . . . . . . . . . . 26620 1 85 . 1 1 63 63 LEU CD1 C 13 0.637 0.051 42.56 3.93 . . . . . . . . . . . . . . . . . . . . . 26620 1 86 . 1 1 63 63 LEU CD2 C 13 0.606 0.030 50.69 2.58 . . . . . . . . . . . . . . . . . . . . . 26620 1 87 . 1 1 63 63 LEU N N 15 0.864 0.009 0.04 0.67 . . . . . . . . . . . . . . . . . . . . . 26620 1 88 . 1 1 65 65 GLY N N 15 0.758 0.010 10.97 6.40 . . . . . . . . . . . . . . . . . . . . . 26620 1 89 . 1 1 66 66 LYS N N 15 0.721 0.010 14.58 5.54 . . . . . . . . . . . . . . . . . . . . . 26620 1 90 . 1 1 69 69 ARG N N 15 0.818 0.008 1.81 3.80 . . . . . . . . . . . . . . . . . . . . . 26620 1 91 . 1 1 70 70 THR CG2 C 13 0.477 0.013 70.96 0.91 . . . . . . . . . . . . . . . . . . . . . 26620 1 92 . 1 1 71 71 TRP N N 15 0.814 0.009 6.54 8.24 . . . . . . . . . . . . . . . . . . . . . 26620 1 93 . 1 1 72 72 ARG N N 15 0.873 0.013 17.72 16.60 . . . . . . . . . . . . . . . . . . . . . 26620 1 94 . 1 1 73 73 GLU N N 15 0.942 0.025 1.25 6.94 . . . . . . . . . . . . . . . . . . . . . 26620 1 95 . 1 1 74 74 ALA CB C 13 0.900 0.028 21.01 1.15 . . . . . . . . . . . . . . . . . . . . . 26620 1 96 . 1 1 74 74 ALA N N 15 0.795 0.009 13.37 8.73 . . . . . . . . . . . . . . . . . . . . . 26620 1 97 . 1 1 75 75 ASP N N 15 0.858 0.011 0.37 1.93 . . . . . . . . . . . . . . . . . . . . . 26620 1 98 . 1 1 76 76 ILE CD1 C 13 0.775 0.016 4.63 0.73 . . . . . . . . . . . . . . . . . . . . . 26620 1 99 . 1 1 76 76 ILE CG2 C 13 0.709 0.014 34.19 1.19 . . . . . . . . . . . . . . . . . . . . . 26620 1 100 . 1 1 76 76 ILE N N 15 0.876 0.014 5.39 9.62 . . . . . . . . . . . . . . . . . . . . . 26620 1 101 . 1 1 77 77 ASN N N 15 0.855 0.014 0.06 0.71 . . . . . . . . . . . . . . . . . . . . . 26620 1 102 . 1 1 78 78 TYR N N 15 0.885 0.025 20.70 21.61 . . . . . . . . . . . . . . . . . . . . . 26620 1 103 . 1 1 79 79 THR CG2 C 13 0.540 0.016 54.07 0.71 . . . . . . . . . . . . . . . . . . . . . 26620 1 104 . 1 1 79 79 THR N N 15 0.758 0.009 0.23 1.10 . . . . . . . . . . . . . . . . . . . . . 26620 1 105 . 1 1 80 80 SER N N 15 0.725 0.008 11.95 3.88 . . . . . . . . . . . . . . . . . . . . . 26620 1 106 . 1 1 81 81 GLY N N 15 0.794 0.012 0.04 0.50 . . . . . . . . . . . . . . . . . . . . . 26620 1 107 . 1 1 82 82 PHE N N 15 0.834 0.012 1.99 4.89 . . . . . . . . . . . . . . . . . . . . . 26620 1 108 . 1 1 83 83 ARG N N 15 0.459 0.028 1.67 2.99 . . . . . . . . . . . . . . . . . . . . . 26620 1 109 . 1 1 84 84 ASN N N 15 1.000 0.000 445.05 5.87 . . . . . . . . . . . . . . . . . . . . . 26620 1 110 . 1 1 85 85 SER N N 15 0.900 0.013 30.53 30.85 . . . . . . . . . . . . . . . . . . . . . 26620 1 111 . 1 1 86 86 ASP N N 15 0.889 0.021 0.61 2.91 . . . . . . . . . . . . . . . . . . . . . 26620 1 112 . 1 1 87 87 ARG N N 15 1.000 0.003 66.30 151.98 . . . . . . . . . . . . . . . . . . . . . 26620 1 113 . 1 1 88 88 ILE CD1 C 13 0.602 0.017 14.56 0.72 . . . . . . . . . . . . . . . . . . . . . 26620 1 114 . 1 1 88 88 ILE CG2 C 13 0.469 0.009 37.88 0.61 . . . . . . . . . . . . . . . . . . . . . 26620 1 115 . 1 1 88 88 ILE N N 15 0.900 0.011 0.04 0.60 . . . . . . . . . . . . . . . . . . . . . 26620 1 116 . 1 1 89 89 LEU CD1 C 13 0.605 0.009 32.49 1.27 . . . . . . . . . . . . . . . . . . . . . 26620 1 117 . 1 1 89 89 LEU CD2 C 13 0.649 0.037 140.52 3.03 . . . . . . . . . . . . . . . . . . . . . 26620 1 118 . 1 1 89 89 LEU N N 15 0.911 0.010 10.20 14.99 . . . . . . . . . . . . . . . . . . . . . 26620 1 119 . 1 1 90 90 TYR N N 15 0.997 0.006 49.64 111.33 . . . . . . . . . . . . . . . . . . . . . 26620 1 120 . 1 1 91 91 SER N N 15 0.900 0.009 1.56 4.95 . . . . . . . . . . . . . . . . . . . . . 26620 1 121 . 1 1 92 92 SER N N 15 0.753 0.005 24.30 7.11 . . . . . . . . . . . . . . . . . . . . . 26620 1 122 . 1 1 93 93 ASP N N 15 0.884 0.010 0.09 1.31 . . . . . . . . . . . . . . . . . . . . . 26620 1 123 . 1 1 94 94 TRP N N 15 0.915 0.008 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26620 1 124 . 1 1 95 95 LEU CD1 C 13 0.338 0.011 86.87 1.02 . . . . . . . . . . . . . . . . . . . . . 26620 1 125 . 1 1 95 95 LEU CD2 C 13 0.344 0.008 23.73 0.45 . . . . . . . . . . . . . . . . . . . . . 26620 1 126 . 1 1 95 95 LEU N N 15 0.883 0.005 4.05 6.92 . . . . . . . . . . . . . . . . . . . . . 26620 1 127 . 1 1 96 96 ILE CD1 C 13 0.401 0.017 30.63 0.67 . . . . . . . . . . . . . . . . . . . . . 26620 1 128 . 1 1 96 96 ILE CG2 C 13 0.894 0.024 18.55 0.90 . . . . . . . . . . . . . . . . . . . . . 26620 1 129 . 1 1 96 96 ILE N N 15 0.825 0.008 15.30 10.52 . . . . . . . . . . . . . . . . . . . . . 26620 1 130 . 1 1 97 97 TYR N N 15 0.922 0.013 5.68 12.54 . . . . . . . . . . . . . . . . . . . . . 26620 1 131 . 1 1 98 98 LYS N N 15 0.832 0.023 8.60 10.25 . . . . . . . . . . . . . . . . . . . . . 26620 1 132 . 1 1 99 99 THR CG2 C 13 0.979 0.040 91.08 4.90 . . . . . . . . . . . . . . . . . . . . . 26620 1 133 . 1 1 99 99 THR N N 15 0.942 0.009 13.11 22.15 . . . . . . . . . . . . . . . . . . . . . 26620 1 134 . 1 1 100 100 THR CG2 C 13 0.802 0.025 35.34 1.22 . . . . . . . . . . . . . . . . . . . . . 26620 1 135 . 1 1 100 100 THR N N 15 0.818 0.022 2.88 5.41 . . . . . . . . . . . . . . . . . . . . . 26620 1 136 . 1 1 101 101 ASP N N 15 0.905 0.008 0.00 0.00 . . . . . . . . . . . . . . . . . . . . . 26620 1 137 . 1 1 102 102 HIS N N 15 0.949 0.006 1.37 6.75 . . . . . . . . . . . . . . . . . . . . . 26620 1 138 . 1 1 103 103 TYR N N 15 0.873 0.013 0.15 1.48 . . . . . . . . . . . . . . . . . . . . . 26620 1 139 . 1 1 104 104 GLN N N 15 0.922 0.008 0.17 1.69 . . . . . . . . . . . . . . . . . . . . . 26620 1 140 . 1 1 105 105 THR CG2 C 13 0.745 0.015 46.61 0.82 . . . . . . . . . . . . . . . . . . . . . 26620 1 141 . 1 1 105 105 THR N N 15 0.868 0.008 3.76 7.24 . . . . . . . . . . . . . . . . . . . . . 26620 1 142 . 1 1 106 106 PHE N N 15 0.820 0.007 1.64 3.74 . . . . . . . . . . . . . . . . . . . . . 26620 1 143 . 1 1 107 107 THR CG2 C 13 0.516 0.014 63.80 0.90 . . . . . . . . . . . . . . . . . . . . . 26620 1 144 . 1 1 107 107 THR N N 15 0.798 0.009 12.68 8.63 . . . . . . . . . . . . . . . . . . . . . 26620 1 145 . 1 1 108 108 LYS N N 15 0.840 0.011 17.24 11.53 . . . . . . . . . . . . . . . . . . . . . 26620 1 146 . 1 1 109 109 ILE CD1 C 13 0.687 0.014 14.11 0.65 . . . . . . . . . . . . . . . . . . . . . 26620 1 147 . 1 1 109 109 ILE CG2 C 13 0.609 0.009 36.90 0.66 . . . . . . . . . . . . . . . . . . . . . 26620 1 148 . 1 1 109 109 ILE N N 15 0.858 0.015 112.62 114.74 . . . . . . . . . . . . . . . . . . . . . 26620 1 149 . 1 1 110 110 ARG N N 15 0.786 0.007 35.22 7.17 . . . . . . . . . . . . . . . . . . . . . 26620 1 stop_ save_