data_50790 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50790 _Entry.Title ; Triple Resonance Assignments of Human D-Dopachrome Tautomerase (MIF2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-25 _Entry.Accession_date 2021-02-25 _Entry.Last_release_date 2021-02-25 _Entry.Original_release_date 2021-02-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Emily Chen . . . . 50790 2 George Lisi . . . . 50790 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50790 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 50790 '15N chemical shifts' 100 50790 '1H chemical shifts' 100 50790 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-03 2021-02-25 update BMRB 'update entry citation' 50790 1 . . 2021-08-17 2021-02-25 original author 'original release' 50790 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50790 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34384784 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A Structurally Preserved Allosteric Site in the MIF Superfamily Affects Enzymatic Activity and CD74 Activation in D-dopachrome Tautomerase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 297 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 101061 _Citation.Page_last 101061 _Citation.Year 2021 _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 Emily Chen E. . . . 50790 1 2 Krystle Reiss K. . . . 50790 1 3 Dilip Shah D. . . . 50790 1 4 Ramu Manjula R. . . . 50790 1 5 Brandon Allen B. . . . 50790 1 6 Eva Murphy E. L. . . 50790 1 7 James Murphy J. W. . . 50790 1 8 Victor Batista V. S. . . 50790 1 9 Vineet Bhandari V. . . . 50790 1 10 Elias Lolis E. J. . . 50790 1 11 George Lisi G. P. . . 50790 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50790 _Assembly.ID 1 _Assembly.Name DDT _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 37.5 _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 DDT 1 $entity_1 . . yes native no no . . . 50790 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50790 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; PFLELDTNLPANRVPAGLEK RLCAAAASILGKPADRVNVT VRPGLAMALSGSTEPCAQLS ISSIGVVGTAEDNRSHSAHF FEFLTKELALGQDRILIRFF PLESWQIGKIGTVMTFL ; _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 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q53Y51 . DDT . . . . . . . . . . . . . . 50790 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 50790 1 2 . PHE . 50790 1 3 . LEU . 50790 1 4 . GLU . 50790 1 5 . LEU . 50790 1 6 . ASP . 50790 1 7 . THR . 50790 1 8 . ASN . 50790 1 9 . LEU . 50790 1 10 . PRO . 50790 1 11 . ALA . 50790 1 12 . ASN . 50790 1 13 . ARG . 50790 1 14 . VAL . 50790 1 15 . PRO . 50790 1 16 . ALA . 50790 1 17 . GLY . 50790 1 18 . LEU . 50790 1 19 . GLU . 50790 1 20 . LYS . 50790 1 21 . ARG . 50790 1 22 . LEU . 50790 1 23 . CYS . 50790 1 24 . ALA . 50790 1 25 . ALA . 50790 1 26 . ALA . 50790 1 27 . ALA . 50790 1 28 . SER . 50790 1 29 . ILE . 50790 1 30 . LEU . 50790 1 31 . GLY . 50790 1 32 . LYS . 50790 1 33 . PRO . 50790 1 34 . ALA . 50790 1 35 . ASP . 50790 1 36 . ARG . 50790 1 37 . VAL . 50790 1 38 . ASN . 50790 1 39 . VAL . 50790 1 40 . THR . 50790 1 41 . VAL . 50790 1 42 . ARG . 50790 1 43 . PRO . 50790 1 44 . GLY . 50790 1 45 . LEU . 50790 1 46 . ALA . 50790 1 47 . MET . 50790 1 48 . ALA . 50790 1 49 . LEU . 50790 1 50 . SER . 50790 1 51 . GLY . 50790 1 52 . SER . 50790 1 53 . THR . 50790 1 54 . GLU . 50790 1 55 . PRO . 50790 1 56 . CYS . 50790 1 57 . ALA . 50790 1 58 . GLN . 50790 1 59 . LEU . 50790 1 60 . SER . 50790 1 61 . ILE . 50790 1 62 . SER . 50790 1 63 . SER . 50790 1 64 . ILE . 50790 1 65 . GLY . 50790 1 66 . VAL . 50790 1 67 . VAL . 50790 1 68 . GLY . 50790 1 69 . THR . 50790 1 70 . ALA . 50790 1 71 . GLU . 50790 1 72 . ASP . 50790 1 73 . ASN . 50790 1 74 . ARG . 50790 1 75 . SER . 50790 1 76 . HIS . 50790 1 77 . SER . 50790 1 78 . ALA . 50790 1 79 . HIS . 50790 1 80 . PHE . 50790 1 81 . PHE . 50790 1 82 . GLU . 50790 1 83 . PHE . 50790 1 84 . LEU . 50790 1 85 . THR . 50790 1 86 . LYS . 50790 1 87 . GLU . 50790 1 88 . LEU . 50790 1 89 . ALA . 50790 1 90 . LEU . 50790 1 91 . GLY . 50790 1 92 . GLN . 50790 1 93 . ASP . 50790 1 94 . ARG . 50790 1 95 . ILE . 50790 1 96 . LEU . 50790 1 97 . ILE . 50790 1 98 . ARG . 50790 1 99 . PHE . 50790 1 100 . PHE . 50790 1 101 . PRO . 50790 1 102 . LEU . 50790 1 103 . GLU . 50790 1 104 . SER . 50790 1 105 . TRP . 50790 1 106 . GLN . 50790 1 107 . ILE . 50790 1 108 . GLY . 50790 1 109 . LYS . 50790 1 110 . ILE . 50790 1 111 . GLY . 50790 1 112 . THR . 50790 1 113 . VAL . 50790 1 114 . MET . 50790 1 115 . THR . 50790 1 116 . PHE . 50790 1 117 . LEU . 50790 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 . PRO 1 1 50790 1 . PHE 2 2 50790 1 . LEU 3 3 50790 1 . GLU 4 4 50790 1 . LEU 5 5 50790 1 . ASP 6 6 50790 1 . THR 7 7 50790 1 . ASN 8 8 50790 1 . LEU 9 9 50790 1 . PRO 10 10 50790 1 . ALA 11 11 50790 1 . ASN 12 12 50790 1 . ARG 13 13 50790 1 . VAL 14 14 50790 1 . PRO 15 15 50790 1 . ALA 16 16 50790 1 . GLY 17 17 50790 1 . LEU 18 18 50790 1 . GLU 19 19 50790 1 . LYS 20 20 50790 1 . ARG 21 21 50790 1 . LEU 22 22 50790 1 . CYS 23 23 50790 1 . ALA 24 24 50790 1 . ALA 25 25 50790 1 . ALA 26 26 50790 1 . ALA 27 27 50790 1 . SER 28 28 50790 1 . ILE 29 29 50790 1 . LEU 30 30 50790 1 . GLY 31 31 50790 1 . LYS 32 32 50790 1 . PRO 33 33 50790 1 . ALA 34 34 50790 1 . ASP 35 35 50790 1 . ARG 36 36 50790 1 . VAL 37 37 50790 1 . ASN 38 38 50790 1 . VAL 39 39 50790 1 . THR 40 40 50790 1 . VAL 41 41 50790 1 . ARG 42 42 50790 1 . PRO 43 43 50790 1 . GLY 44 44 50790 1 . LEU 45 45 50790 1 . ALA 46 46 50790 1 . MET 47 47 50790 1 . ALA 48 48 50790 1 . LEU 49 49 50790 1 . SER 50 50 50790 1 . GLY 51 51 50790 1 . SER 52 52 50790 1 . THR 53 53 50790 1 . GLU 54 54 50790 1 . PRO 55 55 50790 1 . CYS 56 56 50790 1 . ALA 57 57 50790 1 . GLN 58 58 50790 1 . LEU 59 59 50790 1 . SER 60 60 50790 1 . ILE 61 61 50790 1 . SER 62 62 50790 1 . SER 63 63 50790 1 . ILE 64 64 50790 1 . GLY 65 65 50790 1 . VAL 66 66 50790 1 . VAL 67 67 50790 1 . GLY 68 68 50790 1 . THR 69 69 50790 1 . ALA 70 70 50790 1 . GLU 71 71 50790 1 . ASP 72 72 50790 1 . ASN 73 73 50790 1 . ARG 74 74 50790 1 . SER 75 75 50790 1 . HIS 76 76 50790 1 . SER 77 77 50790 1 . ALA 78 78 50790 1 . HIS 79 79 50790 1 . PHE 80 80 50790 1 . PHE 81 81 50790 1 . GLU 82 82 50790 1 . PHE 83 83 50790 1 . LEU 84 84 50790 1 . THR 85 85 50790 1 . LYS 86 86 50790 1 . GLU 87 87 50790 1 . LEU 88 88 50790 1 . ALA 89 89 50790 1 . LEU 90 90 50790 1 . GLY 91 91 50790 1 . GLN 92 92 50790 1 . ASP 93 93 50790 1 . ARG 94 94 50790 1 . ILE 95 95 50790 1 . LEU 96 96 50790 1 . ILE 97 97 50790 1 . ARG 98 98 50790 1 . PHE 99 99 50790 1 . PHE 100 100 50790 1 . PRO 101 101 50790 1 . LEU 102 102 50790 1 . GLU 103 103 50790 1 . SER 104 104 50790 1 . TRP 105 105 50790 1 . GLN 106 106 50790 1 . ILE 107 107 50790 1 . GLY 108 108 50790 1 . LYS 109 109 50790 1 . ILE 110 110 50790 1 . GLY 111 111 50790 1 . THR 112 112 50790 1 . VAL 113 113 50790 1 . MET 114 114 50790 1 . THR 115 115 50790 1 . PHE 116 116 50790 1 . LEU 117 117 50790 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50790 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50790 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50790 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET22b(+) . . . 50790 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50790 _Sample.ID 1 _Sample.Name '2H 13C 15N DDT' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DDT '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 600 . . uM . . . . 50790 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 50790 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50790 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 50790 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment Conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.04 . M 50790 1 pH 7.4 . pH 50790 1 pressure 1 . atm 50790 1 temperature 303 . K 50790 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50790 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50790 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50790 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50790 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50790 _Software.ID 3 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50790 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50790 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50790 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 850MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50790 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50790 1 2 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50790 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50790 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50790 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50790 1 6 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50790 1 7 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50790 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50790 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Assignment Reference' _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 water carbon . . . . ppm 42 internal indirect 1 . . . . . 50790 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50790 1 N 15 water nitrogen . . . . ppm 117 internal indirect 1 . . . . . 50790 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50790 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Triple Resonance DDT Assignments' _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 $chem_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' . . . 50790 1 2 '3D HN(CO)CACB' . . . 50790 1 3 '3D HNCACB' . . . 50790 1 4 '3D HNCA' . . . 50790 1 5 '3D HNCO' . . . 50790 1 6 '3D HN(CO)CA' . . . 50790 1 7 '3D HN(CA)CO' . . . 50790 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50790 1 2 $software_2 . . 50790 1 3 $software_3 . . 50790 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PHE H H 1 9.355 0.020 . 1 . . . . . 2 PHE H . 50790 1 2 . 1 . 1 2 2 PHE CA C 13 56.509 0.3 . 1 . . . . . 2 PHE CA . 50790 1 3 . 1 . 1 2 2 PHE CB C 13 39.754 0.3 . 1 . . . . . 2 PHE CB . 50790 1 4 . 1 . 1 2 2 PHE N N 15 121.439 0.3 . 1 . . . . . 2 PHE N . 50790 1 5 . 1 . 1 3 3 LEU H H 1 9.014 0.020 . 1 . . . . . 3 LEU H . 50790 1 6 . 1 . 1 3 3 LEU CA C 13 54.687 0.3 . 1 . . . . . 3 LEU CA . 50790 1 7 . 1 . 1 3 3 LEU CB C 13 42.112 0.3 . 1 . . . . . 3 LEU CB . 50790 1 8 . 1 . 1 3 3 LEU N N 15 126.557 0.3 . 1 . . . . . 3 LEU N . 50790 1 9 . 1 . 1 4 4 GLU H H 1 8.931 0.020 . 1 . . . . . 4 GLU H . 50790 1 10 . 1 . 1 4 4 GLU CA C 13 54.344 0.3 . 1 . . . . . 4 GLU CA . 50790 1 11 . 1 . 1 4 4 GLU CB C 13 31.422 0.3 . 1 . . . . . 4 GLU CB . 50790 1 12 . 1 . 1 4 4 GLU N N 15 122.741 0.3 . 1 . . . . . 4 GLU N . 50790 1 13 . 1 . 1 5 5 LEU H H 1 9.480 0.020 . 1 . . . . . 5 LEU H . 50790 1 14 . 1 . 1 5 5 LEU CA C 13 52.533 0.3 . 1 . . . . . 5 LEU CA . 50790 1 15 . 1 . 1 5 5 LEU CB C 13 44.548 0.3 . 1 . . . . . 5 LEU CB . 50790 1 16 . 1 . 1 5 5 LEU N N 15 129.985 0.3 . 1 . . . . . 5 LEU N . 50790 1 17 . 1 . 1 6 6 ASP H H 1 8.711 0.020 . 1 . . . . . 6 ASP H . 50790 1 18 . 1 . 1 6 6 ASP CA C 13 52.533 0.3 . 1 . . . . . 6 ASP CA . 50790 1 19 . 1 . 1 6 6 ASP CB C 13 42.505 0.3 . 1 . . . . . 6 ASP CB . 50790 1 20 . 1 . 1 6 6 ASP N N 15 128.818 0.3 . 1 . . . . . 6 ASP N . 50790 1 21 . 1 . 1 7 7 THR H H 1 8.475 0.020 . 1 . . . . . 7 THR H . 50790 1 22 . 1 . 1 7 7 THR CA C 13 61.054 0.3 . 1 . . . . . 7 THR CA . 50790 1 23 . 1 . 1 7 7 THR CB C 13 69.464 0.3 . 1 . . . . . 7 THR CB . 50790 1 24 . 1 . 1 7 7 THR N N 15 116.671 0.3 . 1 . . . . . 7 THR N . 50790 1 25 . 1 . 1 8 8 ASN H H 1 7.682 0.020 . 1 . . . . . 8 ASN H . 50790 1 26 . 1 . 1 8 8 ASN CA C 13 51.622 0.3 . 1 . . . . . 8 ASN CA . 50790 1 27 . 1 . 1 8 8 ASN CB C 13 37.317 0.3 . 1 . . . . . 8 ASN CB . 50790 1 28 . 1 . 1 8 8 ASN N N 15 124.746 0.3 . 1 . . . . . 8 ASN N . 50790 1 29 . 1 . 1 9 9 LEU H H 1 8.675 0.020 . 1 . . . . . 9 LEU H . 50790 1 30 . 1 . 1 9 9 LEU CA C 13 53.480 0.3 . 1 . . . . . 9 LEU CA . 50790 1 31 . 1 . 1 9 9 LEU CB C 13 40.361 0.3 . 1 . . . . . 9 LEU CB . 50790 1 32 . 1 . 1 9 9 LEU N N 15 128.060 0.3 . 1 . . . . . 9 LEU N . 50790 1 33 . 1 . 1 11 11 ALA H H 1 9.037 0.020 . 1 . . . . . 11 ALA H . 50790 1 34 . 1 . 1 11 11 ALA CA C 13 55.148 0.3 . 1 . . . . . 11 ALA CA . 50790 1 35 . 1 . 1 11 11 ALA CB C 13 16.960 0.3 . 1 . . . . . 11 ALA CB . 50790 1 36 . 1 . 1 11 11 ALA N N 15 123.504 0.3 . 1 . . . . . 11 ALA N . 50790 1 37 . 1 . 1 12 12 ASN H H 1 8.165 0.020 . 1 . . . . . 12 ASN H . 50790 1 38 . 1 . 1 12 12 ASN CA C 13 53.807 0.3 . 1 . . . . . 12 ASN CA . 50790 1 39 . 1 . 1 12 12 ASN CB C 13 36.000 0.3 . 1 . . . . . 12 ASN CB . 50790 1 40 . 1 . 1 12 12 ASN N N 15 111.219 0.3 . 1 . . . . . 12 ASN N . 50790 1 41 . 1 . 1 13 13 ARG H H 1 8.048 0.020 . 1 . . . . . 13 ARG H . 50790 1 42 . 1 . 1 13 13 ARG CA C 13 54.271 0.3 . 1 . . . . . 13 ARG CA . 50790 1 43 . 1 . 1 13 13 ARG CB C 13 29.931 0.3 . 1 . . . . . 13 ARG CB . 50790 1 44 . 1 . 1 13 13 ARG N N 15 119.309 0.3 . 1 . . . . . 13 ARG N . 50790 1 45 . 1 . 1 14 14 VAL H H 1 7.154 0.020 . 1 . . . . . 14 VAL H . 50790 1 46 . 1 . 1 14 14 VAL CA C 13 59.808 0.3 . 1 . . . . . 14 VAL CA . 50790 1 47 . 1 . 1 14 14 VAL CB C 13 30.923 0.3 . 1 . . . . . 14 VAL CB . 50790 1 48 . 1 . 1 14 14 VAL N N 15 123.517 0.3 . 1 . . . . . 14 VAL N . 50790 1 49 . 1 . 1 16 16 ALA H H 1 8.523 0.020 . 1 . . . . . 16 ALA H . 50790 1 50 . 1 . 1 16 16 ALA CA C 13 52.739 0.3 . 1 . . . . . 16 ALA CA . 50790 1 51 . 1 . 1 16 16 ALA CB C 13 17.118 0.3 . 1 . . . . . 16 ALA CB . 50790 1 52 . 1 . 1 16 16 ALA N N 15 128.187 0.3 . 1 . . . . . 16 ALA N . 50790 1 53 . 1 . 1 17 17 GLY H H 1 9.577 0.020 . 1 . . . . . 17 GLY H . 50790 1 54 . 1 . 1 17 17 GLY CA C 13 45.317 0.3 . 1 . . . . . 17 GLY CA . 50790 1 55 . 1 . 1 17 17 GLY N N 15 113.817 0.3 . 1 . . . . . 17 GLY N . 50790 1 56 . 1 . 1 18 18 LEU H H 1 7.602 0.020 . 1 . . . . . 18 LEU H . 50790 1 57 . 1 . 1 18 18 LEU CA C 13 58.247 0.3 . 1 . . . . . 18 LEU CA . 50790 1 58 . 1 . 1 18 18 LEU CB C 13 39.990 0.3 . 1 . . . . . 18 LEU CB . 50790 1 59 . 1 . 1 18 18 LEU N N 15 122.675 0.3 . 1 . . . . . 18 LEU N . 50790 1 60 . 1 . 1 19 19 GLU H H 1 10.146 0.020 . 1 . . . . . 19 GLU H . 50790 1 61 . 1 . 1 19 19 GLU CA C 13 59.631 0.3 . 1 . . . . . 19 GLU CA . 50790 1 62 . 1 . 1 19 19 GLU CB C 13 25.999 0.3 . 1 . . . . . 19 GLU CB . 50790 1 63 . 1 . 1 19 19 GLU N N 15 117.755 0.3 . 1 . . . . . 19 GLU N . 50790 1 64 . 1 . 1 20 20 LYS H H 1 7.512 0.020 . 1 . . . . . 20 LYS H . 50790 1 65 . 1 . 1 20 20 LYS CA C 13 58.895 0.3 . 1 . . . . . 20 LYS CA . 50790 1 66 . 1 . 1 20 20 LYS CB C 13 31.108 0.3 . 1 . . . . . 20 LYS CB . 50790 1 67 . 1 . 1 20 20 LYS N N 15 121.152 0.3 . 1 . . . . . 20 LYS N . 50790 1 68 . 1 . 1 21 21 ARG H H 1 7.961 0.020 . 1 . . . . . 21 ARG H . 50790 1 69 . 1 . 1 21 21 ARG CA C 13 59.837 0.3 . 1 . . . . . 21 ARG CA . 50790 1 70 . 1 . 1 21 21 ARG CB C 13 29.143 0.3 . 1 . . . . . 21 ARG CB . 50790 1 71 . 1 . 1 21 21 ARG N N 15 121.518 0.3 . 1 . . . . . 21 ARG N . 50790 1 72 . 1 . 1 22 22 LEU H H 1 9.281 0.020 . 1 . . . . . 22 LEU H . 50790 1 73 . 1 . 1 22 22 LEU CA C 13 56.421 0.3 . 1 . . . . . 22 LEU CA . 50790 1 74 . 1 . 1 22 22 LEU CB C 13 39.754 0.3 . 1 . . . . . 22 LEU CB . 50790 1 75 . 1 . 1 22 22 LEU N N 15 121.997 0.3 . 1 . . . . . 22 LEU N . 50790 1 76 . 1 . 1 23 23 CYS H H 1 7.385 0.020 . 1 . . . . . 23 CYS H . 50790 1 77 . 1 . 1 23 23 CYS CA C 13 62.724 0.3 . 1 . . . . . 23 CYS CA . 50790 1 78 . 1 . 1 23 23 CYS CB C 13 24.977 0.3 . 1 . . . . . 23 CYS CB . 50790 1 79 . 1 . 1 23 23 CYS N N 15 119.843 0.3 . 1 . . . . . 23 CYS N . 50790 1 80 . 1 . 1 24 24 ALA H H 1 7.180 0.020 . 1 . . . . . 24 ALA H . 50790 1 81 . 1 . 1 24 24 ALA CA C 13 54.271 0.3 . 1 . . . . . 24 ALA CA . 50790 1 82 . 1 . 1 24 24 ALA CB C 13 17.039 0.3 . 1 . . . . . 24 ALA CB . 50790 1 83 . 1 . 1 24 24 ALA N N 15 120.227 0.3 . 1 . . . . . 24 ALA N . 50790 1 84 . 1 . 1 25 25 ALA H H 1 7.955 0.020 . 1 . . . . . 25 ALA H . 50790 1 85 . 1 . 1 25 25 ALA CA C 13 53.976 0.3 . 1 . . . . . 25 ALA CA . 50790 1 86 . 1 . 1 25 25 ALA CB C 13 15.939 0.3 . 1 . . . . . 25 ALA CB . 50790 1 87 . 1 . 1 25 25 ALA N N 15 121.654 0.3 . 1 . . . . . 25 ALA N . 50790 1 88 . 1 . 1 26 26 ALA H H 1 8.414 0.020 . 1 . . . . . 26 ALA H . 50790 1 89 . 1 . 1 26 26 ALA CA C 13 54.271 0.3 . 1 . . . . . 26 ALA CA . 50790 1 90 . 1 . 1 26 26 ALA CB C 13 18.454 0.3 . 1 . . . . . 26 ALA CB . 50790 1 91 . 1 . 1 26 26 ALA N N 15 118.373 0.3 . 1 . . . . . 26 ALA N . 50790 1 92 . 1 . 1 27 27 ALA H H 1 7.857 0.020 . 1 . . . . . 27 ALA H . 50790 1 93 . 1 . 1 27 27 ALA CA C 13 55.037 0.3 . 1 . . . . . 27 ALA CA . 50790 1 94 . 1 . 1 27 27 ALA CB C 13 17.196 0.3 . 1 . . . . . 27 ALA CB . 50790 1 95 . 1 . 1 27 27 ALA N N 15 120.391 0.3 . 1 . . . . . 27 ALA N . 50790 1 96 . 1 . 1 28 28 SER H H 1 7.130 0.020 . 1 . . . . . 28 SER H . 50790 1 97 . 1 . 1 28 28 SER CA C 13 60.279 0.3 . 1 . . . . . 28 SER CA . 50790 1 98 . 1 . 1 28 28 SER CB C 13 62.154 0.3 . 1 . . . . . 28 SER CB . 50790 1 99 . 1 . 1 28 28 SER N N 15 111.537 0.3 . 1 . . . . . 28 SER N . 50790 1 100 . 1 . 1 29 29 ILE H H 1 8.220 0.020 . 1 . . . . . 29 ILE H . 50790 1 101 . 1 . 1 29 29 ILE CA C 13 64.255 0.3 . 1 . . . . . 29 ILE CA . 50790 1 102 . 1 . 1 29 29 ILE CB C 13 38.103 0.3 . 1 . . . . . 29 ILE CB . 50790 1 103 . 1 . 1 29 29 ILE N N 15 121.727 0.3 . 1 . . . . . 29 ILE N . 50790 1 104 . 1 . 1 30 30 LEU H H 1 8.343 0.020 . 1 . . . . . 30 LEU H . 50790 1 105 . 1 . 1 30 30 LEU CA C 13 54.124 0.3 . 1 . . . . . 30 LEU CA . 50790 1 106 . 1 . 1 30 30 LEU CB C 13 40.147 0.3 . 1 . . . . . 30 LEU CB . 50790 1 107 . 1 . 1 30 30 LEU N N 15 114.068 0.3 . 1 . . . . . 30 LEU N . 50790 1 108 . 1 . 1 31 31 GLY H H 1 7.336 0.020 . 1 . . . . . 31 GLY H . 50790 1 109 . 1 . 1 31 31 GLY CA C 13 46.319 0.3 . 1 . . . . . 31 GLY CA . 50790 1 110 . 1 . 1 31 31 GLY N N 15 108.794 0.3 . 1 . . . . . 31 GLY N . 50790 1 111 . 1 . 1 32 32 LYS H H 1 7.915 0.020 . 1 . . . . . 32 LYS H . 50790 1 112 . 1 . 1 32 32 LYS CA C 13 50.501 0.3 . 1 . . . . . 32 LYS CA . 50790 1 113 . 1 . 1 32 32 LYS CB C 13 33.152 0.3 . 1 . . . . . 32 LYS CB . 50790 1 114 . 1 . 1 32 32 LYS N N 15 119.242 0.3 . 1 . . . . . 32 LYS N . 50790 1 115 . 1 . 1 34 34 ALA H H 1 8.525 0.020 . 1 . . . . . 34 ALA H . 50790 1 116 . 1 . 1 34 34 ALA CA C 13 54.576 0.3 . 1 . . . . . 34 ALA CA . 50790 1 117 . 1 . 1 34 34 ALA CB C 13 16.803 0.3 . 1 . . . . . 34 ALA CB . 50790 1 118 . 1 . 1 34 34 ALA N N 15 124.839 0.3 . 1 . . . . . 34 ALA N . 50790 1 119 . 1 . 1 35 35 ASP H H 1 7.687 0.020 . 1 . . . . . 35 ASP H . 50790 1 120 . 1 . 1 35 35 ASP CA C 13 53.093 0.3 . 1 . . . . . 35 ASP CA . 50790 1 121 . 1 . 1 35 35 ASP CB C 13 38.103 0.3 . 1 . . . . . 35 ASP CB . 50790 1 122 . 1 . 1 35 35 ASP N N 15 111.180 0.3 . 1 . . . . . 35 ASP N . 50790 1 123 . 1 . 1 36 36 ARG H H 1 7.745 0.020 . 1 . . . . . 36 ARG H . 50790 1 124 . 1 . 1 36 36 ARG CA C 13 53.505 0.3 . 1 . . . . . 36 ARG CA . 50790 1 125 . 1 . 1 36 36 ARG CB C 13 29.770 0.3 . 1 . . . . . 36 ARG CB . 50790 1 126 . 1 . 1 36 36 ARG N N 15 117.279 0.3 . 1 . . . . . 36 ARG N . 50790 1 127 . 1 . 1 37 37 VAL H H 1 6.775 0.020 . 1 . . . . . 37 VAL H . 50790 1 128 . 1 . 1 37 37 VAL CA C 13 62.105 0.3 . 1 . . . . . 37 VAL CA . 50790 1 129 . 1 . 1 37 37 VAL CB C 13 31.399 0.3 . 1 . . . . . 37 VAL CB . 50790 1 130 . 1 . 1 37 37 VAL N N 15 117.308 0.3 . 1 . . . . . 37 VAL N . 50790 1 131 . 1 . 1 38 38 ASN H H 1 7.143 0.020 . 1 . . . . . 38 ASN H . 50790 1 132 . 1 . 1 38 38 ASN CA C 13 51.355 0.3 . 1 . . . . . 38 ASN CA . 50790 1 133 . 1 . 1 38 38 ASN CB C 13 41.011 0.3 . 1 . . . . . 38 ASN CB . 50790 1 134 . 1 . 1 38 38 ASN N N 15 123.159 0.3 . 1 . . . . . 38 ASN N . 50790 1 135 . 1 . 1 39 39 VAL H H 1 9.092 0.020 . 1 . . . . . 39 VAL H . 50790 1 136 . 1 . 1 39 39 VAL CA C 13 60.161 0.3 . 1 . . . . . 39 VAL CA . 50790 1 137 . 1 . 1 39 39 VAL CB C 13 35.510 0.3 . 1 . . . . . 39 VAL CB . 50790 1 138 . 1 . 1 39 39 VAL N N 15 123.412 0.3 . 1 . . . . . 39 VAL N . 50790 1 139 . 1 . 1 40 40 THR H H 1 8.945 0.020 . 1 . . . . . 40 THR H . 50790 1 140 . 1 . 1 40 40 THR CA C 13 61.086 0.3 . 1 . . . . . 40 THR CA . 50790 1 141 . 1 . 1 40 40 THR CB C 13 71.036 0.3 . 1 . . . . . 40 THR CB . 50790 1 142 . 1 . 1 40 40 THR N N 15 126.788 0.3 . 1 . . . . . 40 THR N . 50790 1 143 . 1 . 1 41 41 VAL H H 1 9.510 0.020 . 1 . . . . . 41 VAL H . 50790 1 144 . 1 . 1 41 41 VAL CA C 13 60.986 0.3 . 1 . . . . . 41 VAL CA . 50790 1 145 . 1 . 1 41 41 VAL CB C 13 32.208 0.3 . 1 . . . . . 41 VAL CB . 50790 1 146 . 1 . 1 41 41 VAL N N 15 129.533 0.3 . 1 . . . . . 41 VAL N . 50790 1 147 . 1 . 1 42 42 ARG H H 1 9.157 0.020 . 1 . . . . . 42 ARG H . 50790 1 148 . 1 . 1 42 42 ARG CA C 13 51.061 0.3 . 1 . . . . . 42 ARG CA . 50790 1 149 . 1 . 1 42 42 ARG CB C 13 26.628 0.3 . 1 . . . . . 42 ARG CB . 50790 1 150 . 1 . 1 42 42 ARG N N 15 125.516 0.3 . 1 . . . . . 42 ARG N . 50790 1 151 . 1 . 1 44 44 GLY H H 1 8.181 0.020 . 1 . . . . . 44 GLY H . 50790 1 152 . 1 . 1 44 44 GLY CA C 13 45.936 0.3 . 1 . . . . . 44 GLY CA . 50790 1 153 . 1 . 1 44 44 GLY N N 15 105.522 0.3 . 1 . . . . . 44 GLY N . 50790 1 154 . 1 . 1 45 45 LEU H H 1 8.079 0.020 . 1 . . . . . 45 LEU H . 50790 1 155 . 1 . 1 45 45 LEU CA C 13 53.123 0.3 . 1 . . . . . 45 LEU CA . 50790 1 156 . 1 . 1 45 45 LEU CB C 13 40.070 0.3 . 1 . . . . . 45 LEU CB . 50790 1 157 . 1 . 1 45 45 LEU N N 15 119.095 0.3 . 1 . . . . . 45 LEU N . 50790 1 158 . 1 . 1 46 46 ALA H H 1 7.651 0.020 . 1 . . . . . 46 ALA H . 50790 1 159 . 1 . 1 46 46 ALA CA C 13 50.796 0.3 . 1 . . . . . 46 ALA CA . 50790 1 160 . 1 . 1 46 46 ALA CB C 13 17.746 0.3 . 1 . . . . . 46 ALA CB . 50790 1 161 . 1 . 1 46 46 ALA N N 15 123.770 0.3 . 1 . . . . . 46 ALA N . 50790 1 162 . 1 . 1 47 47 MET H H 1 8.638 0.020 . 1 . . . . . 47 MET H . 50790 1 163 . 1 . 1 47 47 MET CA C 13 53.741 0.3 . 1 . . . . . 47 MET CA . 50790 1 164 . 1 . 1 47 47 MET CB C 13 39.597 0.3 . 1 . . . . . 47 MET CB . 50790 1 165 . 1 . 1 47 47 MET N N 15 120.965 0.3 . 1 . . . . . 47 MET N . 50790 1 166 . 1 . 1 48 48 ALA H H 1 9.130 0.020 . 1 . . . . . 48 ALA H . 50790 1 167 . 1 . 1 48 48 ALA CA C 13 49.411 0.3 . 1 . . . . . 48 ALA CA . 50790 1 168 . 1 . 1 48 48 ALA CB C 13 20.733 0.3 . 1 . . . . . 48 ALA CB . 50790 1 169 . 1 . 1 48 48 ALA N N 15 119.533 0.3 . 1 . . . . . 48 ALA N . 50790 1 170 . 1 . 1 49 49 LEU H H 1 8.773 0.020 . 1 . . . . . 49 LEU H . 50790 1 171 . 1 . 1 49 49 LEU CA C 13 55.338 0.3 . 1 . . . . . 49 LEU CA . 50790 1 172 . 1 . 1 49 49 LEU CB C 13 44.548 0.3 . 1 . . . . . 49 LEU CB . 50790 1 173 . 1 . 1 49 49 LEU N N 15 127.713 0.3 . 1 . . . . . 49 LEU N . 50790 1 174 . 1 . 1 50 50 SER H H 1 8.990 0.020 . 1 . . . . . 50 SER H . 50790 1 175 . 1 . 1 50 50 SER CA C 13 58.407 0.3 . 1 . . . . . 50 SER CA . 50790 1 176 . 1 . 1 50 50 SER CB C 13 60.425 0.3 . 1 . . . . . 50 SER CB . 50790 1 177 . 1 . 1 50 50 SER N N 15 127.840 0.3 . 1 . . . . . 50 SER N . 50790 1 178 . 1 . 1 51 51 GLY H H 1 8.025 0.020 . 1 . . . . . 51 GLY H . 50790 1 179 . 1 . 1 51 51 GLY CA C 13 45.818 0.3 . 1 . . . . . 51 GLY CA . 50790 1 180 . 1 . 1 51 51 GLY N N 15 102.434 0.3 . 1 . . . . . 51 GLY N . 50790 1 181 . 1 . 1 52 52 SER H H 1 7.420 0.020 . 1 . . . . . 52 SER H . 50790 1 182 . 1 . 1 52 52 SER CA C 13 54.683 0.3 . 1 . . . . . 52 SER CA . 50790 1 183 . 1 . 1 52 52 SER CB C 13 63.412 0.3 . 1 . . . . . 52 SER CB . 50790 1 184 . 1 . 1 52 52 SER N N 15 113.240 0.3 . 1 . . . . . 52 SER N . 50790 1 185 . 1 . 1 53 53 THR H H 1 7.934 0.020 . 1 . . . . . 53 THR H . 50790 1 186 . 1 . 1 53 53 THR CA C 13 57.226 0.3 . 1 . . . . . 53 THR CA . 50790 1 187 . 1 . 1 53 53 THR CB C 13 65.029 0.3 . 1 . . . . . 53 THR CB . 50790 1 188 . 1 . 1 53 53 THR N N 15 116.303 0.3 . 1 . . . . . 53 THR N . 50790 1 189 . 1 . 1 54 54 GLU H H 1 7.438 0.020 . 1 . . . . . 54 GLU H . 50790 1 190 . 1 . 1 54 54 GLU CA C 13 55.580 0.3 . 1 . . . . . 54 GLU CA . 50790 1 191 . 1 . 1 54 54 GLU CB C 13 26.549 0.3 . 1 . . . . . 54 GLU CB . 50790 1 192 . 1 . 1 54 54 GLU N N 15 120.424 0.3 . 1 . . . . . 54 GLU N . 50790 1 193 . 1 . 1 56 56 CYS H H 1 9.660 0.020 . 1 . . . . . 56 CYS H . 50790 1 194 . 1 . 1 56 56 CYS CA C 13 56.090 0.3 . 1 . . . . . 56 CYS CA . 50790 1 195 . 1 . 1 56 56 CYS CB C 13 31.501 0.3 . 1 . . . . . 56 CYS CB . 50790 1 196 . 1 . 1 56 56 CYS N N 15 121.006 0.3 . 1 . . . . . 56 CYS N . 50790 1 197 . 1 . 1 57 57 ALA H H 1 8.571 0.020 . 1 . . . . . 57 ALA H . 50790 1 198 . 1 . 1 57 57 ALA CA C 13 51.326 0.3 . 1 . . . . . 57 ALA CA . 50790 1 199 . 1 . 1 57 57 ALA CB C 13 20.890 0.3 . 1 . . . . . 57 ALA CB . 50790 1 200 . 1 . 1 57 57 ALA N N 15 119.330 0.3 . 1 . . . . . 57 ALA N . 50790 1 201 . 1 . 1 59 59 LEU H H 1 8.610 0.020 . 1 . . . . . 59 LEU H . 50790 1 202 . 1 . 1 59 59 LEU CA C 13 51.662 0.3 . 1 . . . . . 59 LEU CA . 50790 1 203 . 1 . 1 59 59 LEU CB C 13 43.920 0.3 . 1 . . . . . 59 LEU CB . 50790 1 204 . 1 . 1 59 59 LEU N N 15 124.879 0.3 . 1 . . . . . 59 LEU N . 50790 1 205 . 1 . 1 60 60 SER H H 1 9.381 0.020 . 1 . . . . . 60 SER H . 50790 1 206 . 1 . 1 60 60 SER CA C 13 57.293 0.3 . 1 . . . . . 60 SER CA . 50790 1 207 . 1 . 1 60 60 SER CB C 13 64.119 0.3 . 1 . . . . . 60 SER CB . 50790 1 208 . 1 . 1 60 60 SER N N 15 126.042 0.3 . 1 . . . . . 60 SER N . 50790 1 209 . 1 . 1 61 61 ILE H H 1 9.270 0.020 . 1 . . . . . 61 ILE H . 50790 1 210 . 1 . 1 61 61 ILE CA C 13 60.155 0.3 . 1 . . . . . 61 ILE CA . 50790 1 211 . 1 . 1 61 61 ILE CB C 13 38.732 0.3 . 1 . . . . . 61 ILE CB . 50790 1 212 . 1 . 1 61 61 ILE N N 15 126.136 0.3 . 1 . . . . . 61 ILE N . 50790 1 213 . 1 . 1 62 62 SER H H 1 9.080 0.020 . 1 . . . . . 62 SER H . 50790 1 214 . 1 . 1 62 62 SER CA C 13 55.473 0.3 . 1 . . . . . 62 SER CA . 50790 1 215 . 1 . 1 62 62 SER CB C 13 63.490 0.3 . 1 . . . . . 62 SER CB . 50790 1 216 . 1 . 1 62 62 SER N N 15 122.962 0.3 . 1 . . . . . 62 SER N . 50790 1 217 . 1 . 1 63 63 SER H H 1 7.851 0.020 . 1 . . . . . 63 SER H . 50790 1 218 . 1 . 1 63 63 SER CA C 13 57.687 0.3 . 1 . . . . . 63 SER CA . 50790 1 219 . 1 . 1 63 63 SER CB C 13 65.062 0.3 . 1 . . . . . 63 SER CB . 50790 1 220 . 1 . 1 63 63 SER N N 15 115.591 0.3 . 1 . . . . . 63 SER N . 50790 1 221 . 1 . 1 66 66 VAL H H 1 7.848 0.020 . 1 . . . . . 66 VAL H . 50790 1 222 . 1 . 1 66 66 VAL CA C 13 50.381 0.3 . 1 . . . . . 66 VAL CA . 50790 1 223 . 1 . 1 66 66 VAL CB C 13 33.384 0.3 . 1 . . . . . 66 VAL CB . 50790 1 224 . 1 . 1 66 66 VAL N N 15 118.967 0.3 . 1 . . . . . 66 VAL N . 50790 1 225 . 1 . 1 68 68 GLY H H 1 8.147 0.020 . 1 . . . . . 68 GLY H . 50790 1 226 . 1 . 1 68 68 GLY CA C 13 45.111 0.3 . 1 . . . . . 68 GLY CA . 50790 1 227 . 1 . 1 68 68 GLY N N 15 105.229 0.3 . 1 . . . . . 68 GLY N . 50790 1 228 . 1 . 1 69 69 THR H H 1 6.843 0.020 . 1 . . . . . 69 THR H . 50790 1 229 . 1 . 1 69 69 THR CA C 13 58.218 0.3 . 1 . . . . . 69 THR CA . 50790 1 230 . 1 . 1 69 69 THR N N 15 105.442 0.3 . 1 . . . . . 69 THR N . 50790 1 231 . 1 . 1 70 70 ALA H H 1 8.866 0.020 . 1 . . . . . 70 ALA H . 50790 1 232 . 1 . 1 70 70 ALA CA C 13 55.057 0.3 . 1 . . . . . 70 ALA CA . 50790 1 233 . 1 . 1 70 70 ALA CB C 13 17.511 0.3 . 1 . . . . . 70 ALA CB . 50790 1 234 . 1 . 1 70 70 ALA N N 15 124.349 0.3 . 1 . . . . . 70 ALA N . 50790 1 235 . 1 . 1 71 71 GLU H H 1 8.737 0.020 . 1 . . . . . 71 GLU H . 50790 1 236 . 1 . 1 71 71 GLU CA C 13 60.250 0.3 . 1 . . . . . 71 GLU CA . 50790 1 237 . 1 . 1 71 71 GLU CB C 13 27.650 0.3 . 1 . . . . . 71 GLU CB . 50790 1 238 . 1 . 1 71 71 GLU N N 15 116.635 0.3 . 1 . . . . . 71 GLU N . 50790 1 239 . 1 . 1 72 72 ASP H H 1 7.600 0.020 . 1 . . . . . 72 ASP H . 50790 1 240 . 1 . 1 72 72 ASP CA C 13 56.774 0.3 . 1 . . . . . 72 ASP CA . 50790 1 241 . 1 . 1 72 72 ASP CB C 13 39.911 0.3 . 1 . . . . . 72 ASP CB . 50790 1 242 . 1 . 1 72 72 ASP N N 15 119.696 0.3 . 1 . . . . . 72 ASP N . 50790 1 243 . 1 . 1 73 73 ASN H H 1 7.757 0.020 . 1 . . . . . 73 ASN H . 50790 1 244 . 1 . 1 73 73 ASN CA C 13 54.860 0.3 . 1 . . . . . 73 ASN CA . 50790 1 245 . 1 . 1 73 73 ASN CB C 13 35.857 0.3 . 1 . . . . . 73 ASN CB . 50790 1 246 . 1 . 1 73 73 ASN N N 15 118.641 0.3 . 1 . . . . . 73 ASN N . 50790 1 247 . 1 . 1 74 74 ARG H H 1 8.628 0.020 . 1 . . . . . 74 ARG H . 50790 1 248 . 1 . 1 74 74 ARG CA C 13 60.162 0.3 . 1 . . . . . 74 ARG CA . 50790 1 249 . 1 . 1 74 74 ARG CB C 13 28.436 0.3 . 1 . . . . . 74 ARG CB . 50790 1 250 . 1 . 1 74 74 ARG N N 15 123.767 0.3 . 1 . . . . . 74 ARG N . 50790 1 251 . 1 . 1 76 76 HIS H H 1 7.995 0.020 . 1 . . . . . 76 HIS H . 50790 1 252 . 1 . 1 76 76 HIS CA C 13 57.549 0.3 . 1 . . . . . 76 HIS CA . 50790 1 253 . 1 . 1 76 76 HIS CB C 13 30.330 0.3 . 1 . . . . . 76 HIS CB . 50790 1 254 . 1 . 1 76 76 HIS N N 15 118.681 0.3 . 1 . . . . . 76 HIS N . 50790 1 255 . 1 . 1 77 77 SER H H 1 9.196 0.020 . 1 . . . . . 77 SER H . 50790 1 256 . 1 . 1 77 77 SER CA C 13 61.136 0.3 . 1 . . . . . 77 SER CA . 50790 1 257 . 1 . 1 77 77 SER CB C 13 63.541 0.3 . 1 . . . . . 77 SER CB . 50790 1 258 . 1 . 1 77 77 SER N N 15 113.647 0.3 . 1 . . . . . 77 SER N . 50790 1 259 . 1 . 1 79 79 HIS H H 1 7.543 0.020 . 1 . . . . . 79 HIS H . 50790 1 260 . 1 . 1 79 79 HIS CA C 13 58.574 0.3 . 1 . . . . . 79 HIS CA . 50790 1 261 . 1 . 1 79 79 HIS CB C 13 30.401 0.3 . 1 . . . . . 79 HIS CB . 50790 1 262 . 1 . 1 79 79 HIS N N 15 115.485 0.3 . 1 . . . . . 79 HIS N . 50790 1 263 . 1 . 1 80 80 PHE H H 1 9.374 0.020 . 1 . . . . . 80 PHE H . 50790 1 264 . 1 . 1 80 80 PHE CA C 13 63.624 0.3 . 1 . . . . . 80 PHE CA . 50790 1 265 . 1 . 1 80 80 PHE CB C 13 38.418 0.3 . 1 . . . . . 80 PHE CB . 50790 1 266 . 1 . 1 80 80 PHE N N 15 120.352 0.3 . 1 . . . . . 80 PHE N . 50790 1 267 . 1 . 1 81 81 PHE H H 1 9.535 0.020 . 1 . . . . . 81 PHE H . 50790 1 268 . 1 . 1 81 81 PHE CA C 13 63.788 0.3 . 1 . . . . . 81 PHE CA . 50790 1 269 . 1 . 1 81 81 PHE CB C 13 36.846 0.3 . 1 . . . . . 81 PHE CB . 50790 1 270 . 1 . 1 81 81 PHE N N 15 120.155 0.3 . 1 . . . . . 81 PHE N . 50790 1 271 . 1 . 1 82 82 GLU H H 1 7.647 0.020 . 1 . . . . . 82 GLU H . 50790 1 272 . 1 . 1 82 82 GLU CA C 13 59.543 0.3 . 1 . . . . . 82 GLU CA . 50790 1 273 . 1 . 1 82 82 GLU CB C 13 28.200 0.3 . 1 . . . . . 82 GLU CB . 50790 1 274 . 1 . 1 82 82 GLU N N 15 121.019 0.3 . 1 . . . . . 82 GLU N . 50790 1 275 . 1 . 1 83 83 PHE H H 1 7.531 0.020 . 1 . . . . . 83 PHE H . 50790 1 276 . 1 . 1 83 83 PHE CA C 13 60.957 0.3 . 1 . . . . . 83 PHE CA . 50790 1 277 . 1 . 1 83 83 PHE CB C 13 38.575 0.3 . 1 . . . . . 83 PHE CB . 50790 1 278 . 1 . 1 83 83 PHE N N 15 116.576 0.3 . 1 . . . . . 83 PHE N . 50790 1 279 . 1 . 1 84 84 LEU H H 1 8.668 0.020 . 1 . . . . . 84 LEU H . 50790 1 280 . 1 . 1 84 84 LEU CA C 13 57.276 0.3 . 1 . . . . . 84 LEU CA . 50790 1 281 . 1 . 1 84 84 LEU CB C 13 42.269 0.3 . 1 . . . . . 84 LEU CB . 50790 1 282 . 1 . 1 84 84 LEU N N 15 117.210 0.3 . 1 . . . . . 84 LEU N . 50790 1 283 . 1 . 1 85 85 THR H H 1 8.275 0.020 . 1 . . . . . 85 THR H . 50790 1 284 . 1 . 1 85 85 THR CA C 13 64.579 0.3 . 1 . . . . . 85 THR CA . 50790 1 285 . 1 . 1 85 85 THR CB C 13 68.442 0.3 . 1 . . . . . 85 THR CB . 50790 1 286 . 1 . 1 85 85 THR N N 15 110.770 0.3 . 1 . . . . . 85 THR N . 50790 1 287 . 1 . 1 86 86 LYS H H 1 6.723 0.020 . 1 . . . . . 86 LYS H . 50790 1 288 . 1 . 1 86 86 LYS CA C 13 58.276 0.3 . 1 . . . . . 86 LYS CA . 50790 1 289 . 1 . 1 86 86 LYS CB C 13 30.951 0.3 . 1 . . . . . 86 LYS CB . 50790 1 290 . 1 . 1 86 86 LYS N N 15 120.677 0.3 . 1 . . . . . 86 LYS N . 50790 1 291 . 1 . 1 87 87 GLU H H 1 7.751 0.020 . 1 . . . . . 87 GLU H . 50790 1 292 . 1 . 1 87 87 GLU CA C 13 59.042 0.3 . 1 . . . . . 87 GLU CA . 50790 1 293 . 1 . 1 87 87 GLU CB C 13 28.750 0.3 . 1 . . . . . 87 GLU CB . 50790 1 294 . 1 . 1 87 87 GLU N N 15 118.236 0.3 . 1 . . . . . 87 GLU N . 50790 1 295 . 1 . 1 88 88 LEU H H 1 7.748 0.020 . 1 . . . . . 88 LEU H . 50790 1 296 . 1 . 1 88 88 LEU CA C 13 53.417 0.3 . 1 . . . . . 88 LEU CA . 50790 1 297 . 1 . 1 88 88 LEU CB C 13 40.697 0.3 . 1 . . . . . 88 LEU CB . 50790 1 298 . 1 . 1 88 88 LEU N N 15 112.175 0.3 . 1 . . . . . 88 LEU N . 50790 1 299 . 1 . 1 89 89 ALA H H 1 7.353 0.020 . 1 . . . . . 89 ALA H . 50790 1 300 . 1 . 1 89 89 ALA CA C 13 52.150 0.3 . 1 . . . . . 89 ALA CA . 50790 1 301 . 1 . 1 89 89 ALA CB C 13 15.231 0.3 . 1 . . . . . 89 ALA CB . 50790 1 302 . 1 . 1 89 89 ALA N N 15 121.366 0.3 . 1 . . . . . 89 ALA N . 50790 1 303 . 1 . 1 90 90 LEU H H 1 7.111 0.020 . 1 . . . . . 90 LEU H . 50790 1 304 . 1 . 1 90 90 LEU CA C 13 51.679 0.3 . 1 . . . . . 90 LEU CA . 50790 1 305 . 1 . 1 90 90 LEU CB C 13 45.256 0.3 . 1 . . . . . 90 LEU CB . 50790 1 306 . 1 . 1 90 90 LEU N N 15 116.561 0.3 . 1 . . . . . 90 LEU N . 50790 1 307 . 1 . 1 91 91 GLY H H 1 8.378 0.020 . 1 . . . . . 91 GLY H . 50790 1 308 . 1 . 1 91 91 GLY CA C 13 43.697 0.3 . 1 . . . . . 91 GLY CA . 50790 1 309 . 1 . 1 91 91 GLY N N 15 106.185 0.3 . 1 . . . . . 91 GLY N . 50790 1 310 . 1 . 1 92 92 GLN H H 1 8.815 0.020 . 1 . . . . . 92 GLN H . 50790 1 311 . 1 . 1 92 92 GLN CA C 13 58.247 0.3 . 1 . . . . . 92 GLN CA . 50790 1 312 . 1 . 1 92 92 GLN CB C 13 27.178 0.3 . 1 . . . . . 92 GLN CB . 50790 1 313 . 1 . 1 92 92 GLN N N 15 118.263 0.3 . 1 . . . . . 92 GLN N . 50790 1 314 . 1 . 1 93 93 ASP H H 1 9.140 0.020 . 1 . . . . . 93 ASP H . 50790 1 315 . 1 . 1 93 93 ASP CA C 13 53.840 0.3 . 1 . . . . . 93 ASP CA . 50790 1 316 . 1 . 1 93 93 ASP CB C 13 38.653 0.3 . 1 . . . . . 93 ASP CB . 50790 1 317 . 1 . 1 93 93 ASP N N 15 116.075 0.3 . 1 . . . . . 93 ASP N . 50790 1 318 . 1 . 1 94 94 ARG H H 1 7.718 0.020 . 1 . . . . . 94 ARG H . 50790 1 319 . 1 . 1 94 94 ARG CA C 13 51.797 0.3 . 1 . . . . . 94 ARG CA . 50790 1 320 . 1 . 1 94 94 ARG CB C 13 26.864 0.3 . 1 . . . . . 94 ARG CB . 50790 1 321 . 1 . 1 94 94 ARG N N 15 116.849 0.3 . 1 . . . . . 94 ARG N . 50790 1 322 . 1 . 1 95 95 ILE H H 1 6.821 0.020 . 1 . . . . . 95 ILE H . 50790 1 323 . 1 . 1 95 95 ILE CA C 13 58.276 0.3 . 1 . . . . . 95 ILE CA . 50790 1 324 . 1 . 1 95 95 ILE CB C 13 41.247 0.3 . 1 . . . . . 95 ILE CB . 50790 1 325 . 1 . 1 95 95 ILE N N 15 118.314 0.3 . 1 . . . . . 95 ILE N . 50790 1 326 . 1 . 1 96 96 LEU H H 1 7.356 0.020 . 1 . . . . . 96 LEU H . 50790 1 327 . 1 . 1 96 96 LEU CA C 13 53.748 0.3 . 1 . . . . . 96 LEU CA . 50790 1 328 . 1 . 1 96 96 LEU CB C 13 45.963 0.3 . 1 . . . . . 96 LEU CB . 50790 1 329 . 1 . 1 96 96 LEU N N 15 124.372 0.3 . 1 . . . . . 96 LEU N . 50790 1 330 . 1 . 1 97 97 ILE H H 1 8.559 0.020 . 1 . . . . . 97 ILE H . 50790 1 331 . 1 . 1 97 97 ILE CA C 13 58.218 0.3 . 1 . . . . . 97 ILE CA . 50790 1 332 . 1 . 1 97 97 ILE CB C 13 41.483 0.3 . 1 . . . . . 97 ILE CB . 50790 1 333 . 1 . 1 97 97 ILE N N 15 119.193 0.3 . 1 . . . . . 97 ILE N . 50790 1 334 . 1 . 1 98 98 ARG H H 1 8.251 0.020 . 1 . . . . . 98 ARG H . 50790 1 335 . 1 . 1 98 98 ARG CA C 13 53.194 0.3 . 1 . . . . . 98 ARG CA . 50790 1 336 . 1 . 1 98 98 ARG CB C 13 33.859 0.3 . 1 . . . . . 98 ARG CB . 50790 1 337 . 1 . 1 98 98 ARG N N 15 125.400 0.3 . 1 . . . . . 98 ARG N . 50790 1 338 . 1 . 1 99 99 PHE H H 1 8.479 0.020 . 1 . . . . . 99 PHE H . 50790 1 339 . 1 . 1 99 99 PHE CA C 13 55.861 0.3 . 1 . . . . . 99 PHE CA . 50790 1 340 . 1 . 1 99 99 PHE CB C 13 42.583 0.3 . 1 . . . . . 99 PHE CB . 50790 1 341 . 1 . 1 99 99 PHE N N 15 120.444 0.3 . 1 . . . . . 99 PHE N . 50790 1 342 . 1 . 1 100 100 PHE H H 1 9.106 0.020 . 1 . . . . . 100 PHE H . 50790 1 343 . 1 . 1 100 100 PHE CA C 13 54.300 0.3 . 1 . . . . . 100 PHE CA . 50790 1 344 . 1 . 1 100 100 PHE CB C 13 39.754 0.3 . 1 . . . . . 100 PHE CB . 50790 1 345 . 1 . 1 100 100 PHE N N 15 117.689 0.3 . 1 . . . . . 100 PHE N . 50790 1 346 . 1 . 1 103 103 GLU H H 1 8.220 0.020 . 1 . . . . . 103 GLU H . 50790 1 347 . 1 . 1 103 103 GLU CA C 13 53.426 0.3 . 1 . . . . . 103 GLU CA . 50790 1 348 . 1 . 1 103 103 GLU CB C 13 30.935 0.3 . 1 . . . . . 103 GLU CB . 50790 1 349 . 1 . 1 103 103 GLU N N 15 118.989 0.3 . 1 . . . . . 103 GLU N . 50790 1 350 . 1 . 1 104 104 SER H H 1 9.207 0.020 . 1 . . . . . 104 SER H . 50790 1 351 . 1 . 1 104 104 SER CA C 13 61.658 0.3 . 1 . . . . . 104 SER CA . 50790 1 352 . 1 . 1 104 104 SER N N 15 116.795 0.3 . 1 . . . . . 104 SER N . 50790 1 353 . 1 . 1 106 106 GLN H H 1 6.591 0.020 . 1 . . . . . 106 GLN H . 50790 1 354 . 1 . 1 106 106 GLN CA C 13 55.430 0.3 . 1 . . . . . 106 GLN CA . 50790 1 355 . 1 . 1 106 106 GLN CB C 13 27.178 0.3 . 1 . . . . . 106 GLN CB . 50790 1 356 . 1 . 1 106 106 GLN N N 15 116.447 0.3 . 1 . . . . . 106 GLN N . 50790 1 357 . 1 . 1 107 107 ILE H H 1 8.577 0.020 . 1 . . . . . 107 ILE H . 50790 1 358 . 1 . 1 107 107 ILE N N 15 119.467 0.3 . 1 . . . . . 107 ILE N . 50790 1 359 . 1 . 1 110 110 ILE H H 1 8.518 0.020 . 1 . . . . . 110 ILE H . 50790 1 360 . 1 . 1 110 110 ILE CA C 13 61.870 0.3 . 1 . . . . . 110 ILE CA . 50790 1 361 . 1 . 1 110 110 ILE CB C 13 41.483 0.3 . 1 . . . . . 110 ILE CB . 50790 1 362 . 1 . 1 110 110 ILE N N 15 119.073 0.3 . 1 . . . . . 110 ILE N . 50790 1 363 . 1 . 1 111 111 GLY H H 1 8.567 0.020 . 1 . . . . . 111 GLY H . 50790 1 364 . 1 . 1 111 111 GLY CA C 13 49.382 0.3 . 1 . . . . . 111 GLY CA . 50790 1 365 . 1 . 1 111 111 GLY N N 15 116.596 0.3 . 1 . . . . . 111 GLY N . 50790 1 366 . 1 . 1 112 112 THR H H 1 7.382 0.020 . 1 . . . . . 112 THR H . 50790 1 367 . 1 . 1 112 112 THR CA C 13 55.103 0.3 . 1 . . . . . 112 THR CA . 50790 1 368 . 1 . 1 112 112 THR N N 15 110.712 0.3 . 1 . . . . . 112 THR N . 50790 1 369 . 1 . 1 113 113 VAL H H 1 7.150 0.020 . 1 . . . . . 113 VAL H . 50790 1 370 . 1 . 1 113 113 VAL CA C 13 56.068 0.3 . 1 . . . . . 113 VAL CA . 50790 1 371 . 1 . 1 113 113 VAL CB C 13 30.768 0.3 . 1 . . . . . 113 VAL CB . 50790 1 372 . 1 . 1 113 113 VAL N N 15 115.337 0.3 . 1 . . . . . 113 VAL N . 50790 1 373 . 1 . 1 114 114 MET H H 1 7.031 0.020 . 1 . . . . . 114 MET H . 50790 1 374 . 1 . 1 114 114 MET CA C 13 59.822 0.3 . 1 . . . . . 114 MET CA . 50790 1 375 . 1 . 1 114 114 MET CB C 13 38.575 0.3 . 1 . . . . . 114 MET CB . 50790 1 376 . 1 . 1 114 114 MET N N 15 117.329 0.3 . 1 . . . . . 114 MET N . 50790 1 377 . 1 . 1 115 115 THR H H 1 9.132 0.020 . 1 . . . . . 115 THR H . 50790 1 378 . 1 . 1 115 115 THR CA C 13 55.529 0.3 . 1 . . . . . 115 THR CA . 50790 1 379 . 1 . 1 115 115 THR CB C 13 63.569 0.3 . 1 . . . . . 115 THR CB . 50790 1 380 . 1 . 1 115 115 THR N N 15 122.089 0.3 . 1 . . . . . 115 THR N . 50790 1 381 . 1 . 1 116 116 PHE H H 1 10.361 0.020 . 1 . . . . . 116 PHE H . 50790 1 382 . 1 . 1 116 116 PHE CB C 13 38.418 0.3 . 1 . . . . . 116 PHE CB . 50790 1 383 . 1 . 1 116 116 PHE N N 15 116.640 0.3 . 1 . . . . . 116 PHE N . 50790 1 384 . 1 . 1 117 117 LEU H H 1 7.783 0.020 . 1 . . . . . 117 LEU H . 50790 1 385 . 1 . 1 117 117 LEU CA C 13 57.540 0.3 . 1 . . . . . 117 LEU CA . 50790 1 386 . 1 . 1 117 117 LEU N N 15 116.400 0.3 . 1 . . . . . 117 LEU N . 50790 1 stop_ save_