data_30904 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30904 _Entry.Title ; Rules for designing protein fold switches and their implications for the folding code ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-04 _Entry.Accession_date 2021-05-04 _Entry.Last_release_date 2021-05-06 _Entry.Original_release_date 2021-05-06 _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 NMR' _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 Y. He Y. . . . 30904 2 Y. Chen Y. . . . 30904 3 B. Ruan B. . . . 30904 4 J. Choi J. . . . 30904 5 Y. Chen Y. . . . 30904 6 D. Motabar D. . . . 30904 7 T. Solomon T. . . . 30904 8 R. Simmerman R. . . . 30904 9 T. Kauffman T. . . . 30904 10 T. Gallagher T. . . . 30904 11 P. Bryan P. . . . 30904 12 J. Orban J. . . . 30904 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 30904 design . 30904 'fold evolution' . 30904 'metamorphic proteins' . 30904 'protein fold switching' . 30904 'structural biology' . 30904 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30904 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 287 30904 '15N chemical shifts' 76 30904 '1H chemical shifts' 333 30904 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 . . 2023-02-20 2021-05-04 update BMRB 'update entry citation' 30904 1 . . 2022-05-09 2021-05-04 original author 'original release' 30904 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7MP7 'BMRB Entry Tracking System' 30904 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30904 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36702827 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Design and characterization of a protein fold switching network ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 431 _Citation.Page_last 431 _Citation.Year 2023 _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 Biao Ruan . . . . 30904 1 2 Yanan He . . . . 30904 1 3 Yingwei Chen . . . . 30904 1 4 'Eun Jung' Choi . . . . 30904 1 5 Yihong Chen . . . . 30904 1 6 Dana Motabar . . . . 30904 1 7 Tsega Solomon . . . . 30904 1 8 Richard Simmerman . . . . 30904 1 9 Thomas Kauffman . . . . 30904 1 10 'D. Travis' Gallagher . . . . 30904 1 11 John Orban . . . . 30904 1 12 'Philip N.' Bryan . . . . 30904 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30904 _Assembly.ID 1 _Assembly.Name Sb3 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30904 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30904 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTYKYILNLKFAFGDTNSEA VDAAEAEKKFKQYANDHGVD GEWTYDDATKTFTVTAKDSH ADRVRELAQRLRQRPRVERV EITEVTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10073.049 _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 . THR . 30904 1 2 . THR . 30904 1 3 . TYR . 30904 1 4 . LYS . 30904 1 5 . TYR . 30904 1 6 . ILE . 30904 1 7 . LEU . 30904 1 8 . ASN . 30904 1 9 . LEU . 30904 1 10 . LYS . 30904 1 11 . PHE . 30904 1 12 . ALA . 30904 1 13 . PHE . 30904 1 14 . GLY . 30904 1 15 . ASP . 30904 1 16 . THR . 30904 1 17 . ASN . 30904 1 18 . SER . 30904 1 19 . GLU . 30904 1 20 . ALA . 30904 1 21 . VAL . 30904 1 22 . ASP . 30904 1 23 . ALA . 30904 1 24 . ALA . 30904 1 25 . GLU . 30904 1 26 . ALA . 30904 1 27 . GLU . 30904 1 28 . LYS . 30904 1 29 . LYS . 30904 1 30 . PHE . 30904 1 31 . LYS . 30904 1 32 . GLN . 30904 1 33 . TYR . 30904 1 34 . ALA . 30904 1 35 . ASN . 30904 1 36 . ASP . 30904 1 37 . HIS . 30904 1 38 . GLY . 30904 1 39 . VAL . 30904 1 40 . ASP . 30904 1 41 . GLY . 30904 1 42 . GLU . 30904 1 43 . TRP . 30904 1 44 . THR . 30904 1 45 . TYR . 30904 1 46 . ASP . 30904 1 47 . ASP . 30904 1 48 . ALA . 30904 1 49 . THR . 30904 1 50 . LYS . 30904 1 51 . THR . 30904 1 52 . PHE . 30904 1 53 . THR . 30904 1 54 . VAL . 30904 1 55 . THR . 30904 1 56 . ALA . 30904 1 57 . LYS . 30904 1 58 . ASP . 30904 1 59 . SER . 30904 1 60 . HIS . 30904 1 61 . ALA . 30904 1 62 . ASP . 30904 1 63 . ARG . 30904 1 64 . VAL . 30904 1 65 . ARG . 30904 1 66 . GLU . 30904 1 67 . LEU . 30904 1 68 . ALA . 30904 1 69 . GLN . 30904 1 70 . ARG . 30904 1 71 . LEU . 30904 1 72 . ARG . 30904 1 73 . GLN . 30904 1 74 . ARG . 30904 1 75 . PRO . 30904 1 76 . ARG . 30904 1 77 . VAL . 30904 1 78 . GLU . 30904 1 79 . ARG . 30904 1 80 . VAL . 30904 1 81 . GLU . 30904 1 82 . ILE . 30904 1 83 . THR . 30904 1 84 . GLU . 30904 1 85 . VAL . 30904 1 86 . THR . 30904 1 87 . GLU . 30904 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 . THR 1 1 30904 1 . THR 2 2 30904 1 . TYR 3 3 30904 1 . LYS 4 4 30904 1 . TYR 5 5 30904 1 . ILE 6 6 30904 1 . LEU 7 7 30904 1 . ASN 8 8 30904 1 . LEU 9 9 30904 1 . LYS 10 10 30904 1 . PHE 11 11 30904 1 . ALA 12 12 30904 1 . PHE 13 13 30904 1 . GLY 14 14 30904 1 . ASP 15 15 30904 1 . THR 16 16 30904 1 . ASN 17 17 30904 1 . SER 18 18 30904 1 . GLU 19 19 30904 1 . ALA 20 20 30904 1 . VAL 21 21 30904 1 . ASP 22 22 30904 1 . ALA 23 23 30904 1 . ALA 24 24 30904 1 . GLU 25 25 30904 1 . ALA 26 26 30904 1 . GLU 27 27 30904 1 . LYS 28 28 30904 1 . LYS 29 29 30904 1 . PHE 30 30 30904 1 . LYS 31 31 30904 1 . GLN 32 32 30904 1 . TYR 33 33 30904 1 . ALA 34 34 30904 1 . ASN 35 35 30904 1 . ASP 36 36 30904 1 . HIS 37 37 30904 1 . GLY 38 38 30904 1 . VAL 39 39 30904 1 . ASP 40 40 30904 1 . GLY 41 41 30904 1 . GLU 42 42 30904 1 . TRP 43 43 30904 1 . THR 44 44 30904 1 . TYR 45 45 30904 1 . ASP 46 46 30904 1 . ASP 47 47 30904 1 . ALA 48 48 30904 1 . THR 49 49 30904 1 . LYS 50 50 30904 1 . THR 51 51 30904 1 . PHE 52 52 30904 1 . THR 53 53 30904 1 . VAL 54 54 30904 1 . THR 55 55 30904 1 . ALA 56 56 30904 1 . LYS 57 57 30904 1 . ASP 58 58 30904 1 . SER 59 59 30904 1 . HIS 60 60 30904 1 . ALA 61 61 30904 1 . ASP 62 62 30904 1 . ARG 63 63 30904 1 . VAL 64 64 30904 1 . ARG 65 65 30904 1 . GLU 66 66 30904 1 . LEU 67 67 30904 1 . ALA 68 68 30904 1 . GLN 69 69 30904 1 . ARG 70 70 30904 1 . LEU 71 71 30904 1 . ARG 72 72 30904 1 . GLN 73 73 30904 1 . ARG 74 74 30904 1 . PRO 75 75 30904 1 . ARG 76 76 30904 1 . VAL 77 77 30904 1 . GLU 78 78 30904 1 . ARG 79 79 30904 1 . VAL 80 80 30904 1 . GLU 81 81 30904 1 . ILE 82 82 30904 1 . THR 83 83 30904 1 . GLU 84 84 30904 1 . VAL 85 85 30904 1 . THR 86 86 30904 1 . GLU 87 87 30904 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30904 _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 . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus . . . . . . . . . . . . . 30904 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 30904 _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 BL21(DE3)' . . 469008 . . . . . . . . . . . . 30904 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30904 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-13C; U-15N] Sb3, 5 % v/v D2O, 100 mM potassium phosphate, 95% H2O/5% D2O' _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 Sb3 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . . 0.3 . . mM . . . . 30904 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 30904 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 30904 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 100 . mM 30904 1 pH 7.0 . pH 30904 1 pressure 1 . atm 30904 1 temperature 298 . K 30904 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30904 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30904 1 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30904 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30904 1 'structure calculation' . 30904 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30904 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . . 30904 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30904 2 'peak picking' . 30904 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30904 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30904 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30904 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30904 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30904 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30904 4 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 30904 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE DMX' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30904 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE DMX' . 600 . . . 30904 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 30904 _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 HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 5 '3D H(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 6 '3D 15NNOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 7 '3D 13CNOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 8 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 1 9 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30904 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 30904 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 30904 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30904 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30904 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 30904 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 HSQC' . . . 30904 1 2 '3D HNCACB' . . . 30904 1 3 '3D CBCA(CO)NH' . . . 30904 1 4 '3D HNCO' . . . 30904 1 5 '3D H(CCO)NH' . . . 30904 1 6 '3D 15NNOESY' . . . 30904 1 7 '3D 13CNOESY' . . . 30904 1 8 '3D HNHA' . . . 30904 1 9 '3D C(CO)NH' . . . 30904 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 4 4 LYS C C 13 173.651 0 . 1 . . . . A 4 LYS C . 30904 1 2 . 1 . 1 4 4 LYS CA C 13 54.932 0 . 1 . . . . A 4 LYS CA . 30904 1 3 . 1 . 1 4 4 LYS CB C 13 35.153 0 . 1 . . . . A 4 LYS CB . 30904 1 4 . 1 . 1 4 4 LYS CG C 13 25.099 0 . 1 . . . . A 4 LYS CG . 30904 1 5 . 1 . 1 4 4 LYS CD C 13 29.646 0 . 1 . . . . A 4 LYS CD . 30904 1 6 . 1 . 1 5 5 TYR H H 1 8.591 0.008 . 1 . . . . A 5 TYR H . 30904 1 7 . 1 . 1 5 5 TYR HA H 1 5.192 0.02 . 1 . . . . A 5 TYR HA . 30904 1 8 . 1 . 1 5 5 TYR HB2 H 1 2.643 0 . 1 . . . . A 5 TYR HB2 . 30904 1 9 . 1 . 1 5 5 TYR HB3 H 1 2.643 0 . 1 . . . . A 5 TYR HB3 . 30904 1 10 . 1 . 1 5 5 TYR C C 13 174.192 0.007 . 1 . . . . A 5 TYR C . 30904 1 11 . 1 . 1 5 5 TYR CA C 13 57.096 0.09 . 1 . . . . A 5 TYR CA . 30904 1 12 . 1 . 1 5 5 TYR CB C 13 42.23 0.091 . 1 . . . . A 5 TYR CB . 30904 1 13 . 1 . 1 5 5 TYR N N 15 119.607 0 . 1 . . . . A 5 TYR N . 30904 1 14 . 1 . 1 6 6 ILE H H 1 8.979 0.011 . 1 . . . . A 6 ILE H . 30904 1 15 . 1 . 1 6 6 ILE HA H 1 4.71 0.013 . 1 . . . . A 6 ILE HA . 30904 1 16 . 1 . 1 6 6 ILE HB H 1 1.643 0 . 1 . . . . A 6 ILE HB . 30904 1 17 . 1 . 1 6 6 ILE HD11 H 1 0.684 0 . 1 . . . . A 6 ILE HD11 . 30904 1 18 . 1 . 1 6 6 ILE HD12 H 1 0.684 0 . 1 . . . . A 6 ILE HD12 . 30904 1 19 . 1 . 1 6 6 ILE HD13 H 1 0.684 0 . 1 . . . . A 6 ILE HD13 . 30904 1 20 . 1 . 1 6 6 ILE C C 13 175.459 0 . 1 . . . . A 6 ILE C . 30904 1 21 . 1 . 1 6 6 ILE CA C 13 60.018 0.05 . 1 . . . . A 6 ILE CA . 30904 1 22 . 1 . 1 6 6 ILE CB C 13 40.001 0.039 . 1 . . . . A 6 ILE CB . 30904 1 23 . 1 . 1 6 6 ILE CG2 C 13 18.469 0 . 1 . . . . A 6 ILE CG1 . 30904 1 24 . 1 . 1 6 6 ILE N N 15 122.568 0 . 1 . . . . A 6 ILE N . 30904 1 25 . 1 . 1 7 7 LEU H H 1 9.064 0.002 . 1 . . . . A 7 LEU H . 30904 1 26 . 1 . 1 7 7 LEU HA H 1 5.244 0.013 . 1 . . . . A 7 LEU HA . 30904 1 27 . 1 . 1 7 7 LEU HB2 H 1 1.341 0 . 1 . . . . A 7 LEU HB2 . 30904 1 28 . 1 . 1 7 7 LEU HB3 H 1 1.341 0 . 1 . . . . A 7 LEU HB3 . 30904 1 29 . 1 . 1 7 7 LEU HD11 H 1 0.629 0 . 1 . . . . A 7 LEU HD11 . 30904 1 30 . 1 . 1 7 7 LEU HD12 H 1 0.629 0 . 1 . . . . A 7 LEU HD12 . 30904 1 31 . 1 . 1 7 7 LEU HD13 H 1 0.629 0 . 1 . . . . A 7 LEU HD13 . 30904 1 32 . 1 . 1 7 7 LEU C C 13 174.562 0.02 . 1 . . . . A 7 LEU C . 30904 1 33 . 1 . 1 7 7 LEU CA C 13 53.79 0.228 . 1 . . . . A 7 LEU CA . 30904 1 34 . 1 . 1 7 7 LEU CB C 13 43.563 0.116 . 1 . . . . A 7 LEU CB . 30904 1 35 . 1 . 1 7 7 LEU CG C 13 25.921 0 . 1 . . . . A 7 LEU CG . 30904 1 36 . 1 . 1 7 7 LEU CD1 C 13 28.331 0 . 1 . . . . A 7 LEU CD1 . 30904 1 37 . 1 . 1 7 7 LEU N N 15 129.404 0 . 1 . . . . A 7 LEU N . 30904 1 38 . 1 . 1 8 8 ASN H H 1 8.865 0.004 . 1 . . . . A 8 ASN H . 30904 1 39 . 1 . 1 8 8 ASN HA H 1 5.641 0 . 1 . . . . A 8 ASN HA . 30904 1 40 . 1 . 1 8 8 ASN HB2 H 1 2.519 0 . 1 . . . . A 8 ASN HB2 . 30904 1 41 . 1 . 1 8 8 ASN HB3 H 1 2.519 0 . 1 . . . . A 8 ASN HB3 . 30904 1 42 . 1 . 1 8 8 ASN C C 13 173.713 0.034 . 1 . . . . A 8 ASN C . 30904 1 43 . 1 . 1 8 8 ASN CA C 13 51.982 0.19 . 1 . . . . A 8 ASN CA . 30904 1 44 . 1 . 1 8 8 ASN CB C 13 42.723 0.168 . 1 . . . . A 8 ASN CB . 30904 1 45 . 1 . 1 8 8 ASN N N 15 121.846 0 . 1 . . . . A 8 ASN N . 30904 1 46 . 1 . 1 9 9 LEU H H 1 9.752 0.001 . 1 . . . . A 9 LEU H . 30904 1 47 . 1 . 1 9 9 LEU HA H 1 5.223 0.012 . 1 . . . . A 9 LEU HA . 30904 1 48 . 1 . 1 9 9 LEU HB2 H 1 1.698 0 . 1 . . . . A 9 LEU HB2 . 30904 1 49 . 1 . 1 9 9 LEU HB3 H 1 1.698 0 . 1 . . . . A 9 LEU HB3 . 30904 1 50 . 1 . 1 9 9 LEU HG H 1 1.122 0 . 1 . . . . A 9 LEU HG . 30904 1 51 . 1 . 1 9 9 LEU HD11 H 1 0.492 0 . 2 . . . . A 9 LEU HD11 . 30904 1 52 . 1 . 1 9 9 LEU HD12 H 1 0.492 0 . 2 . . . . A 9 LEU HD12 . 30904 1 53 . 1 . 1 9 9 LEU HD13 H 1 0.492 0 . 2 . . . . A 9 LEU HD13 . 30904 1 54 . 1 . 1 9 9 LEU C C 13 173.871 0 . 1 . . . . A 9 LEU C . 30904 1 55 . 1 . 1 9 9 LEU CA C 13 54.247 0.082 . 1 . . . . A 9 LEU CA . 30904 1 56 . 1 . 1 9 9 LEU CB C 13 45.773 0.013 . 1 . . . . A 9 LEU CB . 30904 1 57 . 1 . 1 9 9 LEU CG C 13 21.592 0 . 1 . . . . A 9 LEU CG . 30904 1 58 . 1 . 1 9 9 LEU CD1 C 13 27.838 0 . 1 . . . . A 9 LEU CD1 . 30904 1 59 . 1 . 1 9 9 LEU N N 15 127.29 0 . 1 . . . . A 9 LEU N . 30904 1 60 . 1 . 1 10 10 LYS H H 1 8.784 0.002 . 1 . . . . A 10 LYS H . 30904 1 61 . 1 . 1 10 10 LYS HA H 1 5.115 0.027 . 1 . . . . A 10 LYS HA . 30904 1 62 . 1 . 1 10 10 LYS HB2 H 1 1.862 0 . 1 . . . . A 10 LYS HB2 . 30904 1 63 . 1 . 1 10 10 LYS HB3 H 1 1.862 0 . 1 . . . . A 10 LYS HB3 . 30904 1 64 . 1 . 1 10 10 LYS HG2 H 1 1.52 0 . 1 . . . . A 10 LYS HG2 . 30904 1 65 . 1 . 1 10 10 LYS HG3 H 1 1.52 0 . 1 . . . . A 10 LYS HG3 . 30904 1 66 . 1 . 1 10 10 LYS C C 13 174.474 0.027 . 1 . . . . A 10 LYS C . 30904 1 67 . 1 . 1 10 10 LYS CA C 13 55.306 0.009 . 1 . . . . A 10 LYS CA . 30904 1 68 . 1 . 1 10 10 LYS CB C 13 35.107 0.091 . 1 . . . . A 10 LYS CB . 30904 1 69 . 1 . 1 10 10 LYS CG C 13 24.989 0 . 1 . . . . A 10 LYS CG . 30904 1 70 . 1 . 1 10 10 LYS N N 15 127.451 0.014 . 1 . . . . A 10 LYS N . 30904 1 71 . 1 . 1 11 11 PHE H H 1 9.176 0.002 . 1 . . . . A 11 PHE H . 30904 1 72 . 1 . 1 11 11 PHE HA H 1 5.212 0.019 . 1 . . . . A 11 PHE HA . 30904 1 73 . 1 . 1 11 11 PHE HB2 H 1 2.999 0 . 1 . . . . A 11 PHE HB2 . 30904 1 74 . 1 . 1 11 11 PHE HB3 H 1 2.999 0 . 1 . . . . A 11 PHE HB3 . 30904 1 75 . 1 . 1 11 11 PHE C C 13 173.987 0.007 . 1 . . . . A 11 PHE C . 30904 1 76 . 1 . 1 11 11 PHE CA C 13 56.694 0.11 . 1 . . . . A 11 PHE CA . 30904 1 77 . 1 . 1 11 11 PHE CB C 13 43.398 0.116 . 1 . . . . A 11 PHE CB . 30904 1 78 . 1 . 1 11 11 PHE N N 15 130.281 0 . 1 . . . . A 11 PHE N . 30904 1 79 . 1 . 1 12 12 ALA H H 1 8.633 0.001 . 1 . . . . A 12 ALA H . 30904 1 80 . 1 . 1 12 12 ALA HA H 1 4.491 0 . 1 . . . . A 12 ALA HA . 30904 1 81 . 1 . 1 12 12 ALA HB1 H 1 1.246 0 . 1 . . . . A 12 ALA HB1 . 30904 1 82 . 1 . 1 12 12 ALA HB2 H 1 1.246 0 . 1 . . . . A 12 ALA HB2 . 30904 1 83 . 1 . 1 12 12 ALA HB3 H 1 1.246 0 . 1 . . . . A 12 ALA HB3 . 30904 1 84 . 1 . 1 12 12 ALA C C 13 176.165 0.048 . 1 . . . . A 12 ALA C . 30904 1 85 . 1 . 1 12 12 ALA CA C 13 51.179 0.09 . 1 . . . . A 12 ALA CA . 30904 1 86 . 1 . 1 12 12 ALA CB C 13 18.579 0.039 . 1 . . . . A 12 ALA CB . 30904 1 87 . 1 . 1 12 12 ALA N N 15 128.178 0 . 1 . . . . A 12 ALA N . 30904 1 88 . 1 . 1 13 13 PHE H H 1 8.349 0.002 . 1 . . . . A 13 PHE H . 30904 1 89 . 1 . 1 13 13 PHE HA H 1 4.268 0 . 1 . . . . A 13 PHE HA . 30904 1 90 . 1 . 1 13 13 PHE HB2 H 1 3.259 0 . 2 . . . . A 13 PHE HB2 . 30904 1 91 . 1 . 1 13 13 PHE HB3 H 1 2.971 0 . 2 . . . . A 13 PHE HB3 . 30904 1 92 . 1 . 1 13 13 PHE C C 13 176.411 0.035 . 1 . . . . A 13 PHE C . 30904 1 93 . 1 . 1 13 13 PHE CA C 13 59.415 0.11 . 1 . . . . A 13 PHE CA . 30904 1 94 . 1 . 1 13 13 PHE CB C 13 40.075 0.091 . 1 . . . . A 13 PHE CB . 30904 1 95 . 1 . 1 13 13 PHE N N 15 122.127 0 . 1 . . . . A 13 PHE N . 30904 1 96 . 1 . 1 14 14 GLY H H 1 8.547 0.002 . 1 . . . . A 14 GLY H . 30904 1 97 . 1 . 1 14 14 GLY HA2 H 1 3.94 0 . 1 . . . . A 14 GLY HA2 . 30904 1 98 . 1 . 1 14 14 GLY HA3 H 1 3.94 0 . 1 . . . . A 14 GLY HA3 . 30904 1 99 . 1 . 1 14 14 GLY C C 13 173.74 0.007 . 1 . . . . A 14 GLY C . 30904 1 100 . 1 . 1 14 14 GLY CA C 13 44.987 0.15 . 1 . . . . A 14 GLY CA . 30904 1 101 . 1 . 1 14 14 GLY N N 15 109.089 0 . 1 . . . . A 14 GLY N . 30904 1 102 . 1 . 1 15 15 ASP H H 1 8.35 0.002 . 1 . . . . A 15 ASP H . 30904 1 103 . 1 . 1 15 15 ASP HA H 1 4.339 0 . 1 . . . . A 15 ASP HA . 30904 1 104 . 1 . 1 15 15 ASP C C 13 176.651 0.069 . 1 . . . . A 15 ASP C . 30904 1 105 . 1 . 1 15 15 ASP CA C 13 54.046 0.17 . 1 . . . . A 15 ASP CA . 30904 1 106 . 1 . 1 15 15 ASP CB C 13 41.024 0.013 . 1 . . . . A 15 ASP CB . 30904 1 107 . 1 . 1 15 15 ASP N N 15 121.083 0 . 1 . . . . A 15 ASP N . 30904 1 108 . 1 . 1 16 16 THR H H 1 8.17 0.001 . 1 . . . . A 16 THR H . 30904 1 109 . 1 . 1 16 16 THR HA H 1 4.304 0 . 1 . . . . A 16 THR HA . 30904 1 110 . 1 . 1 16 16 THR HG21 H 1 1.191 0 . 1 . . . . A 16 THR HG21 . 30904 1 111 . 1 . 1 16 16 THR HG22 H 1 1.191 0 . 1 . . . . A 16 THR HG22 . 30904 1 112 . 1 . 1 16 16 THR HG23 H 1 1.191 0 . 1 . . . . A 16 THR HG23 . 30904 1 113 . 1 . 1 16 16 THR C C 13 174.603 0.034 . 1 . . . . A 16 THR C . 30904 1 114 . 1 . 1 16 16 THR CA C 13 62.1 0.05 . 1 . . . . A 16 THR CA . 30904 1 115 . 1 . 1 16 16 THR CB C 13 69.405 0.142 . 1 . . . . A 16 THR CB . 30904 1 116 . 1 . 1 16 16 THR CG2 C 13 21.674 0 . 1 . . . . A 16 THR CG2 . 30904 1 117 . 1 . 1 16 16 THR N N 15 114.699 0 . 1 . . . . A 16 THR N . 30904 1 118 . 1 . 1 17 17 ASN H H 1 8.514 0.002 . 1 . . . . A 17 ASN H . 30904 1 119 . 1 . 1 17 17 ASN HA H 1 4.726 0 . 1 . . . . A 17 ASN HA . 30904 1 120 . 1 . 1 17 17 ASN C C 13 173.61 0 . 1 . . . . A 17 ASN C . 30904 1 121 . 1 . 1 17 17 ASN CA C 13 54.466 0 . 1 . . . . A 17 ASN CA . 30904 1 122 . 1 . 1 17 17 ASN CB C 13 35.345 0 . 1 . . . . A 17 ASN CB . 30904 1 123 . 1 . 1 17 17 ASN N N 15 121.006 0 . 1 . . . . A 17 ASN N . 30904 1 124 . 1 . 1 18 18 SER C C 13 174.61 0 . 1 . . . . A 18 SER C . 30904 1 125 . 1 . 1 18 18 SER CA C 13 57.89 0 . 1 . . . . A 18 SER CA . 30904 1 126 . 1 . 1 18 18 SER CB C 13 63.369 0 . 1 . . . . A 18 SER CB . 30904 1 127 . 1 . 1 19 19 GLU H H 1 8.295 0.001 . 1 . . . . A 19 GLU H . 30904 1 128 . 1 . 1 19 19 GLU HA H 1 4.081 0 . 1 . . . . A 19 GLU HA . 30904 1 129 . 1 . 1 19 19 GLU HB2 H 1 2.054 0 . 1 . . . . A 19 GLU HB2 . 30904 1 130 . 1 . 1 19 19 GLU HB3 H 1 2.054 0 . 1 . . . . A 19 GLU HB3 . 30904 1 131 . 1 . 1 19 19 GLU C C 13 176.206 0.021 . 1 . . . . A 19 GLU C . 30904 1 132 . 1 . 1 19 19 GLU CA C 13 57.735 0.31 . 1 . . . . A 19 GLU CA . 30904 1 133 . 1 . 1 19 19 GLU CB C 13 29.756 0.194 . 1 . . . . A 19 GLU CB . 30904 1 134 . 1 . 1 19 19 GLU CG C 13 36.331 0 . 1 . . . . A 19 GLU CG . 30904 1 135 . 1 . 1 19 19 GLU N N 15 123.533 0 . 1 . . . . A 19 GLU N . 30904 1 136 . 1 . 1 20 20 ALA H H 1 8.134 0.002 . 1 . . . . A 20 ALA H . 30904 1 137 . 1 . 1 20 20 ALA HA H 1 4.081 0 . 1 . . . . A 20 ALA HA . 30904 1 138 . 1 . 1 20 20 ALA HB1 H 1 1.437 0 . 1 . . . . A 20 ALA HB1 . 30904 1 139 . 1 . 1 20 20 ALA HB2 H 1 1.437 0 . 1 . . . . A 20 ALA HB2 . 30904 1 140 . 1 . 1 20 20 ALA HB3 H 1 1.437 0 . 1 . . . . A 20 ALA HB3 . 30904 1 141 . 1 . 1 20 20 ALA C C 13 179.062 0 . 1 . . . . A 20 ALA C . 30904 1 142 . 1 . 1 20 20 ALA CA C 13 53.967 0.243 . 1 . . . . A 20 ALA CA . 30904 1 143 . 1 . 1 20 20 ALA CB C 13 18.622 0.124 . 1 . . . . A 20 ALA CB . 30904 1 144 . 1 . 1 20 20 ALA N N 15 123.05 0 . 1 . . . . A 20 ALA N . 30904 1 145 . 1 . 1 21 21 VAL H H 1 8.212 0.006 . 1 . . . . A 21 VAL H . 30904 1 146 . 1 . 1 21 21 VAL HA H 1 4.092 0 . 1 . . . . A 21 VAL HA . 30904 1 147 . 1 . 1 21 21 VAL CA C 13 61.863 0 . 1 . . . . A 21 VAL CA . 30904 1 148 . 1 . 1 21 21 VAL CB C 13 32.824 0 . 1 . . . . A 21 VAL CB . 30904 1 149 . 1 . 1 21 21 VAL N N 15 121.694 0.033 . 1 . . . . A 21 VAL N . 30904 1 150 . 1 . 1 22 22 ASP CA C 13 55.315 0 . 1 . . . . A 22 ASP CA . 30904 1 151 . 1 . 1 22 22 ASP CB C 13 40.686 0 . 1 . . . . A 22 ASP CB . 30904 1 152 . 1 . 1 23 23 ALA H H 1 8.827 0.001 . 1 . . . . A 23 ALA H . 30904 1 153 . 1 . 1 23 23 ALA HA H 1 4.351 0 . 1 . . . . A 23 ALA HA . 30904 1 154 . 1 . 1 23 23 ALA C C 13 177.541 0 . 1 . . . . A 23 ALA C . 30904 1 155 . 1 . 1 23 23 ALA CA C 13 55.379 0.07 . 1 . . . . A 23 ALA CA . 30904 1 156 . 1 . 1 23 23 ALA CB C 13 17.593 0.194 . 1 . . . . A 23 ALA CB . 30904 1 157 . 1 . 1 23 23 ALA N N 15 124.879 0 . 1 . . . . A 23 ALA N . 30904 1 158 . 1 . 1 24 24 ALA H H 1 7.822 0.002 . 1 . . . . A 24 ALA H . 30904 1 159 . 1 . 1 24 24 ALA HA H 1 4.034 0 . 1 . . . . A 24 ALA HA . 30904 1 160 . 1 . 1 24 24 ALA C C 13 180.966 0 . 1 . . . . A 24 ALA C . 30904 1 161 . 1 . 1 24 24 ALA CA C 13 54.759 0.05 . 1 . . . . A 24 ALA CA . 30904 1 162 . 1 . 1 24 24 ALA CB C 13 17.94 0.091 . 1 . . . . A 24 ALA CB . 30904 1 163 . 1 . 1 24 24 ALA N N 15 120.433 0 . 1 . . . . A 24 ALA N . 30904 1 164 . 1 . 1 25 25 GLU H H 1 7.938 0 . 1 . . . . A 25 GLU H . 30904 1 165 . 1 . 1 25 25 GLU HA H 1 3.975 0 . 1 . . . . A 25 GLU HA . 30904 1 166 . 1 . 1 25 25 GLU HB2 H 1 2.026 0 . 1 . . . . A 25 GLU HB2 . 30904 1 167 . 1 . 1 25 25 GLU HB3 H 1 2.026 0 . 1 . . . . A 25 GLU HB3 . 30904 1 168 . 1 . 1 25 25 GLU C C 13 178.74 0.007 . 1 . . . . A 25 GLU C . 30904 1 169 . 1 . 1 25 25 GLU CA C 13 58.63 0.03 . 1 . . . . A 25 GLU CA . 30904 1 170 . 1 . 1 25 25 GLU CB C 13 29.373 0.116 . 1 . . . . A 25 GLU CB . 30904 1 171 . 1 . 1 25 25 GLU CG C 13 36.276 0 . 1 . . . . A 25 GLU CG . 30904 1 172 . 1 . 1 25 25 GLU N N 15 119.13 0 . 1 . . . . A 25 GLU N . 30904 1 173 . 1 . 1 26 26 ALA H H 1 7.997 0.003 . 1 . . . . A 26 ALA H . 30904 1 174 . 1 . 1 26 26 ALA HA H 1 3.963 0 . 1 . . . . A 26 ALA HA . 30904 1 175 . 1 . 1 26 26 ALA HB1 H 1 1.314 0 . 1 . . . . A 26 ALA HB1 . 30904 1 176 . 1 . 1 26 26 ALA HB2 H 1 1.314 0 . 1 . . . . A 26 ALA HB2 . 30904 1 177 . 1 . 1 26 26 ALA HB3 H 1 1.314 0 . 1 . . . . A 26 ALA HB3 . 30904 1 178 . 1 . 1 26 26 ALA C C 13 178.172 0 . 1 . . . . A 26 ALA C . 30904 1 179 . 1 . 1 26 26 ALA CA C 13 54.667 0.07 . 1 . . . . A 26 ALA CA . 30904 1 180 . 1 . 1 26 26 ALA CB C 13 18.031 0.194 . 1 . . . . A 26 ALA CB . 30904 1 181 . 1 . 1 26 26 ALA N N 15 122.298 0 . 1 . . . . A 26 ALA N . 30904 1 182 . 1 . 1 27 27 GLU H H 1 7.935 0.003 . 1 . . . . A 27 GLU H . 30904 1 183 . 1 . 1 27 27 GLU HA H 1 3.905 0 . 1 . . . . A 27 GLU HA . 30904 1 184 . 1 . 1 27 27 GLU C C 13 178.706 0 . 1 . . . . A 27 GLU C . 30904 1 185 . 1 . 1 27 27 GLU CA C 13 58.356 0 . 1 . . . . A 27 GLU CA . 30904 1 186 . 1 . 1 27 27 GLU CB C 13 29.427 0 . 1 . . . . A 27 GLU CB . 30904 1 187 . 1 . 1 27 27 GLU N N 15 119.746 0.002 . 1 . . . . A 27 GLU N . 30904 1 188 . 1 . 1 28 28 LYS H H 1 7.936 0 . 1 . . . . A 28 LYS H . 30904 1 189 . 1 . 1 28 28 LYS N N 15 119.746 0 . 1 . . . . A 28 LYS N . 30904 1 190 . 1 . 1 29 29 LYS H H 1 7.936 0 . 1 . . . . A 29 LYS H . 30904 1 191 . 1 . 1 29 29 LYS C C 13 179.048 0 . 1 . . . . A 29 LYS C . 30904 1 192 . 1 . 1 29 29 LYS N N 15 119.746 0 . 1 . . . . A 29 LYS N . 30904 1 193 . 1 . 1 30 30 PHE H H 1 8.254 0.001 . 1 . . . . A 30 PHE H . 30904 1 194 . 1 . 1 30 30 PHE HA H 1 4.081 0 . 1 . . . . A 30 PHE HA . 30904 1 195 . 1 . 1 30 30 PHE C C 13 177.562 0.021 . 1 . . . . A 30 PHE C . 30904 1 196 . 1 . 1 30 30 PHE CA C 13 59.014 0.15 . 1 . . . . A 30 PHE CA . 30904 1 197 . 1 . 1 30 30 PHE CB C 13 36.294 0.013 . 1 . . . . A 30 PHE CB . 30904 1 198 . 1 . 1 30 30 PHE N N 15 119.803 0.042 . 1 . . . . A 30 PHE N . 30904 1 199 . 1 . 1 31 31 LYS H H 1 7.877 0.003 . 1 . . . . A 31 LYS H . 30904 1 200 . 1 . 1 31 31 LYS HA H 1 3.74 0 . 1 . . . . A 31 LYS HA . 30904 1 201 . 1 . 1 31 31 LYS HB2 H 1 1.643 0 . 1 . . . . A 31 LYS HB2 . 30904 1 202 . 1 . 1 31 31 LYS HB3 H 1 1.643 0 . 1 . . . . A 31 LYS HB3 . 30904 1 203 . 1 . 1 31 31 LYS HG2 H 1 1.04 0 . 1 . . . . A 31 LYS HG2 . 30904 1 204 . 1 . 1 31 31 LYS HG3 H 1 1.04 0 . 1 . . . . A 31 LYS HG3 . 30904 1 205 . 1 . 1 31 31 LYS C C 13 178.884 0 . 1 . . . . A 31 LYS C . 30904 1 206 . 1 . 1 31 31 LYS CA C 13 59.598 0.07 . 1 . . . . A 31 LYS CA . 30904 1 207 . 1 . 1 31 31 LYS CB C 13 32.076 0.065 . 1 . . . . A 31 LYS CB . 30904 1 208 . 1 . 1 31 31 LYS CG C 13 25.318 0 . 1 . . . . A 31 LYS CG . 30904 1 209 . 1 . 1 31 31 LYS CD C 13 29.372 0 . 1 . . . . A 31 LYS CD . 30904 1 210 . 1 . 1 31 31 LYS CE C 13 42.412 0 . 1 . . . . A 31 LYS CE . 30904 1 211 . 1 . 1 31 31 LYS N N 15 119.615 0 . 1 . . . . A 31 LYS N . 30904 1 212 . 1 . 1 32 32 GLN H H 1 7.483 0.001 . 1 . . . . A 32 GLN H . 30904 1 213 . 1 . 1 32 32 GLN HA H 1 3.975 0 . 1 . . . . A 32 GLN HA . 30904 1 214 . 1 . 1 32 32 GLN HB2 H 1 2.108 0 . 1 . . . . A 32 GLN HB2 . 30904 1 215 . 1 . 1 32 32 GLN HB3 H 1 2.108 0 . 1 . . . . A 32 GLN HB3 . 30904 1 216 . 1 . 1 32 32 GLN HG2 H 1 2.424 0 . 1 . . . . A 32 GLN HG2 . 30904 1 217 . 1 . 1 32 32 GLN HG3 H 1 2.424 0 . 1 . . . . A 32 GLN HG3 . 30904 1 218 . 1 . 1 32 32 GLN C C 13 179.706 0 . 1 . . . . A 32 GLN C . 30904 1 219 . 1 . 1 32 32 GLN CA C 13 58.758 0.07 . 1 . . . . A 32 GLN CA . 30904 1 220 . 1 . 1 32 32 GLN CB C 13 27.93 0.013 . 1 . . . . A 32 GLN CB . 30904 1 221 . 1 . 1 32 32 GLN CG C 13 33.81 0 . 1 . . . . A 32 GLN CG . 30904 1 222 . 1 . 1 32 32 GLN N N 15 119.376 0 . 1 . . . . A 32 GLN N . 30904 1 223 . 1 . 1 33 33 TYR H H 1 8.102 0.001 . 1 . . . . A 33 TYR H . 30904 1 224 . 1 . 1 33 33 TYR HA H 1 4.057 0 . 1 . . . . A 33 TYR HA . 30904 1 225 . 1 . 1 33 33 TYR C C 13 178.939 0.027 . 1 . . . . A 33 TYR C . 30904 1 226 . 1 . 1 33 33 TYR CA C 13 60.438 0.21 . 1 . . . . A 33 TYR CA . 30904 1 227 . 1 . 1 33 33 TYR CB C 13 38.084 0.039 . 1 . . . . A 33 TYR CB . 30904 1 228 . 1 . 1 33 33 TYR N N 15 119.341 0 . 1 . . . . A 33 TYR N . 30904 1 229 . 1 . 1 34 34 ALA H H 1 8.879 0.002 . 1 . . . . A 34 ALA H . 30904 1 230 . 1 . 1 34 34 ALA HA H 1 4.151 0 . 1 . . . . A 34 ALA HA . 30904 1 231 . 1 . 1 34 34 ALA HB1 H 1 1.903 0 . 1 . . . . A 34 ALA HB1 . 30904 1 232 . 1 . 1 34 34 ALA HB2 H 1 1.903 0 . 1 . . . . A 34 ALA HB2 . 30904 1 233 . 1 . 1 34 34 ALA HB3 H 1 1.903 0 . 1 . . . . A 34 ALA HB3 . 30904 1 234 . 1 . 1 34 34 ALA C C 13 179.733 0.055 . 1 . . . . A 34 ALA C . 30904 1 235 . 1 . 1 34 34 ALA CA C 13 55.854 0.11 . 1 . . . . A 34 ALA CA . 30904 1 236 . 1 . 1 34 34 ALA CB C 13 18.177 0.065 . 1 . . . . A 34 ALA CB . 30904 1 237 . 1 . 1 34 34 ALA N N 15 121.814 0 . 1 . . . . A 34 ALA N . 30904 1 238 . 1 . 1 35 35 ASN H H 1 8.526 0.001 . 1 . . . . A 35 ASN H . 30904 1 239 . 1 . 1 35 35 ASN HA H 1 4.397 0 . 1 . . . . A 35 ASN HA . 30904 1 240 . 1 . 1 35 35 ASN HB2 H 1 2.944 0 . 2 . . . . A 35 ASN HB2 . 30904 1 241 . 1 . 1 35 35 ASN HB3 H 1 2.944 0 . 2 . . . . A 35 ASN HB3 . 30904 1 242 . 1 . 1 35 35 ASN C C 13 178.966 0.027 . 1 . . . . A 35 ASN C . 30904 1 243 . 1 . 1 35 35 ASN CA C 13 56.639 0.01 . 1 . . . . A 35 ASN CA . 30904 1 244 . 1 . 1 35 35 ASN CB C 13 38.796 0.039 . 1 . . . . A 35 ASN CB . 30904 1 245 . 1 . 1 35 35 ASN N N 15 118.963 0 . 1 . . . . A 35 ASN N . 30904 1 246 . 1 . 1 36 36 ASP H H 1 8.54 0.001 . 1 . . . . A 36 ASP H . 30904 1 247 . 1 . 1 36 36 ASP HA H 1 4.327 0 . 1 . . . . A 36 ASP HA . 30904 1 248 . 1 . 1 36 36 ASP HB2 H 1 2.848 0 . 1 . . . . A 36 ASP HB2 . 30904 1 249 . 1 . 1 36 36 ASP HB3 H 1 2.424 0 . 1 . . . . A 36 ASP HB3 . 30904 1 250 . 1 . 1 36 36 ASP C C 13 177.226 0.014 . 1 . . . . A 36 ASP C . 30904 1 251 . 1 . 1 36 36 ASP CA C 13 56.713 0.03 . 1 . . . . A 36 ASP CA . 30904 1 252 . 1 . 1 36 36 ASP CB C 13 40.02 0.091 . 1 . . . . A 36 ASP CB . 30904 1 253 . 1 . 1 36 36 ASP N N 15 121.342 0 . 1 . . . . A 36 ASP N . 30904 1 254 . 1 . 1 37 37 HIS H H 1 7.665 0.001 . 1 . . . . A 37 HIS H . 30904 1 255 . 1 . 1 37 37 HIS HA H 1 4.176 0.246 . 1 . . . . A 37 HIS HA . 30904 1 256 . 1 . 1 37 37 HIS HB2 H 1 3.492 0 . 2 . . . . A 37 HIS HB2 . 30904 1 257 . 1 . 1 37 37 HIS HB3 H 1 2.711 0 . 2 . . . . A 37 HIS HB3 . 30904 1 258 . 1 . 1 37 37 HIS C C 13 174.637 0.028 . 1 . . . . A 37 HIS C . 30904 1 259 . 1 . 1 37 37 HIS CA C 13 57.077 0.05 . 1 . . . . A 37 HIS CA . 30904 1 260 . 1 . 1 37 37 HIS CB C 13 29.774 0.142 . 1 . . . . A 37 HIS CB . 30904 1 261 . 1 . 1 37 37 HIS N N 15 116.237 0 . 1 . . . . A 37 HIS N . 30904 1 262 . 1 . 1 38 38 GLY H H 1 7.839 0.001 . 1 . . . . A 38 GLY H . 30904 1 263 . 1 . 1 38 38 GLY HA2 H 1 3.952 0 . 1 . . . . A 38 GLY HA2 . 30904 1 264 . 1 . 1 38 38 GLY HA3 H 1 3.952 0 . 1 . . . . A 38 GLY HA3 . 30904 1 265 . 1 . 1 38 38 GLY C C 13 174.487 0.069 . 1 . . . . A 38 GLY C . 30904 1 266 . 1 . 1 38 38 GLY CA C 13 46.503 0.07 . 1 . . . . A 38 GLY CA . 30904 1 267 . 1 . 1 38 38 GLY N N 15 107.634 0 . 1 . . . . A 38 GLY N . 30904 1 268 . 1 . 1 39 39 VAL H H 1 8.238 0 . 1 . . . . A 39 VAL H . 30904 1 269 . 1 . 1 39 39 VAL HA H 1 4.104 0 . 1 . . . . A 39 VAL HA . 30904 1 270 . 1 . 1 39 39 VAL HB H 1 1.903 0 . 1 . . . . A 39 VAL HB . 30904 1 271 . 1 . 1 39 39 VAL HG11 H 1 0.752 0 . 2 . . . . A 39 VAL HG11 . 30904 1 272 . 1 . 1 39 39 VAL HG12 H 1 0.752 0 . 2 . . . . A 39 VAL HG12 . 30904 1 273 . 1 . 1 39 39 VAL HG13 H 1 0.752 0 . 2 . . . . A 39 VAL HG13 . 30904 1 274 . 1 . 1 39 39 VAL C C 13 174.048 0.014 . 1 . . . . A 39 VAL C . 30904 1 275 . 1 . 1 39 39 VAL CA C 13 61.79 0.13 . 1 . . . . A 39 VAL CA . 30904 1 276 . 1 . 1 39 39 VAL CB C 13 32.66 0.039 . 1 . . . . A 39 VAL CB . 30904 1 277 . 1 . 1 39 39 VAL CG1 C 13 21.264 0 . 1 . . . . A 39 VAL CG1 . 30904 1 278 . 1 . 1 39 39 VAL N N 15 121.728 0 . 1 . . . . A 39 VAL N . 30904 1 279 . 1 . 1 40 40 ASP H H 1 8.372 0.001 . 1 . . . . A 40 ASP H . 30904 1 280 . 1 . 1 40 40 ASP HA H 1 4.82 0 . 1 . . . . A 40 ASP HA . 30904 1 281 . 1 . 1 40 40 ASP HB2 H 1 2.697 0 . 1 . . . . A 40 ASP HB2 . 30904 1 282 . 1 . 1 40 40 ASP HB3 H 1 2.697 0 . 1 . . . . A 40 ASP HB3 . 30904 1 283 . 1 . 1 40 40 ASP C C 13 175.418 0.014 . 1 . . . . A 40 ASP C . 30904 1 284 . 1 . 1 40 40 ASP CA C 13 53.133 0.07 . 1 . . . . A 40 ASP CA . 30904 1 285 . 1 . 1 40 40 ASP CB C 13 41.901 0.168 . 1 . . . . A 40 ASP CB . 30904 1 286 . 1 . 1 40 40 ASP N N 15 127.548 0 . 1 . . . . A 40 ASP N . 30904 1 287 . 1 . 1 41 41 GLY H H 1 8.073 0.001 . 1 . . . . A 41 GLY H . 30904 1 288 . 1 . 1 41 41 GLY HA2 H 1 3.86 0.015 . 1 . . . . A 41 GLY HA2 . 30904 1 289 . 1 . 1 41 41 GLY HA3 H 1 3.86 0.015 . 1 . . . . A 41 GLY HA3 . 30904 1 290 . 1 . 1 41 41 GLY C C 13 172.008 0 . 1 . . . . A 41 GLY C . 30904 1 291 . 1 . 1 41 41 GLY CA C 13 44.604 0.137 . 1 . . . . A 41 GLY CA . 30904 1 292 . 1 . 1 41 41 GLY N N 15 108.196 0 . 1 . . . . A 41 GLY N . 30904 1 293 . 1 . 1 42 42 GLU H H 1 8.213 0.003 . 1 . . . . A 42 GLU H . 30904 1 294 . 1 . 1 42 42 GLU HA H 1 4.653 0.018 . 1 . . . . A 42 GLU HA . 30904 1 295 . 1 . 1 42 42 GLU HB2 H 1 1.972 0 . 1 . . . . A 42 GLU HB2 . 30904 1 296 . 1 . 1 42 42 GLU HB3 H 1 1.972 0 . 1 . . . . A 42 GLU HB3 . 30904 1 297 . 1 . 1 42 42 GLU HG2 H 1 2.287 0 . 1 . . . . A 42 GLU HG2 . 30904 1 298 . 1 . 1 42 42 GLU HG3 H 1 2.287 0 . 1 . . . . A 42 GLU HG3 . 30904 1 299 . 1 . 1 42 42 GLU C C 13 176.233 0.021 . 1 . . . . A 42 GLU C . 30904 1 300 . 1 . 1 42 42 GLU CA C 13 55.398 0.09 . 1 . . . . A 42 GLU CA . 30904 1 301 . 1 . 1 42 42 GLU CB C 13 31.181 0.116 . 1 . . . . A 42 GLU CB . 30904 1 302 . 1 . 1 42 42 GLU CG C 13 36.44 0 . 1 . . . . A 42 GLU CG . 30904 1 303 . 1 . 1 42 42 GLU N N 15 119.926 0.001 . 1 . . . . A 42 GLU N . 30904 1 304 . 1 . 1 43 43 TRP H H 1 9.196 0.002 . 1 . . . . A 43 TRP H . 30904 1 305 . 1 . 1 43 43 TRP HA H 1 5.271 0.007 . 1 . . . . A 43 TRP HA . 30904 1 306 . 1 . 1 43 43 TRP HB2 H 1 3.218 0 . 1 . . . . A 43 TRP HB2 . 30904 1 307 . 1 . 1 43 43 TRP HB3 H 1 3.218 0 . 1 . . . . A 43 TRP HB3 . 30904 1 308 . 1 . 1 43 43 TRP C C 13 176.87 0.041 . 1 . . . . A 43 TRP C . 30904 1 309 . 1 . 1 43 43 TRP CA C 13 57.224 0.23 . 1 . . . . A 43 TRP CA . 30904 1 310 . 1 . 1 43 43 TRP CB C 13 30.341 0.168 . 1 . . . . A 43 TRP CB . 30904 1 311 . 1 . 1 43 43 TRP N N 15 127.023 0 . 1 . . . . A 43 TRP N . 30904 1 312 . 1 . 1 44 44 THR H H 1 9.385 0.001 . 1 . . . . A 44 THR H . 30904 1 313 . 1 . 1 44 44 THR HA H 1 4.867 0 . 1 . . . . A 44 THR HA . 30904 1 314 . 1 . 1 44 44 THR HB H 1 4.177 0 . 1 . . . . A 44 THR HB . 30904 1 315 . 1 . 1 44 44 THR HG21 H 1 1.218 0 . 1 . . . . A 44 THR HG21 . 30904 1 316 . 1 . 1 44 44 THR HG22 H 1 1.218 0 . 1 . . . . A 44 THR HG22 . 30904 1 317 . 1 . 1 44 44 THR HG23 H 1 1.218 0 . 1 . . . . A 44 THR HG23 . 30904 1 318 . 1 . 1 44 44 THR C C 13 172.837 0.021 . 1 . . . . A 44 THR C . 30904 1 319 . 1 . 1 44 44 THR CA C 13 60.894 0.11 . 1 . . . . A 44 THR CA . 30904 1 320 . 1 . 1 44 44 THR CB C 13 71.853 0.013 . 1 . . . . A 44 THR CB . 30904 1 321 . 1 . 1 44 44 THR CG2 C 13 21.921 0 . 1 . . . . A 44 THR CG2 . 30904 1 322 . 1 . 1 44 44 THR N N 15 115.17 0 . 1 . . . . A 44 THR N . 30904 1 323 . 1 . 1 45 45 TYR H H 1 8.86 0.002 . 1 . . . . A 45 TYR H . 30904 1 324 . 1 . 1 45 45 TYR HA H 1 4.891 0.002 . 1 . . . . A 45 TYR HA . 30904 1 325 . 1 . 1 45 45 TYR HB2 H 1 2.766 0 . 1 . . . . A 45 TYR HB2 . 30904 1 326 . 1 . 1 45 45 TYR HB3 H 1 2.766 0 . 1 . . . . A 45 TYR HB3 . 30904 1 327 . 1 . 1 45 45 TYR C C 13 173.7 0.02 . 1 . . . . A 45 TYR C . 30904 1 328 . 1 . 1 45 45 TYR CA C 13 56.603 0.028 . 1 . . . . A 45 TYR CA . 30904 1 329 . 1 . 1 45 45 TYR CB C 13 41.134 0.065 . 1 . . . . A 45 TYR CB . 30904 1 330 . 1 . 1 45 45 TYR N N 15 123.778 0 . 1 . . . . A 45 TYR N . 30904 1 331 . 1 . 1 46 46 ASP H H 1 7.718 0.003 . 1 . . . . A 46 ASP H . 30904 1 332 . 1 . 1 46 46 ASP HA H 1 4.609 0 . 1 . . . . A 46 ASP HA . 30904 1 333 . 1 . 1 46 46 ASP HB2 H 1 2.643 0 . 1 . . . . A 46 ASP HB2 . 30904 1 334 . 1 . 1 46 46 ASP HB3 H 1 2.643 0 . 1 . . . . A 46 ASP HB3 . 30904 1 335 . 1 . 1 46 46 ASP C C 13 174.651 0.014 . 1 . . . . A 46 ASP C . 30904 1 336 . 1 . 1 46 46 ASP CA C 13 51.726 0.09 . 1 . . . . A 46 ASP CA . 30904 1 337 . 1 . 1 46 46 ASP CB C 13 42.832 0.091 . 1 . . . . A 46 ASP CB . 30904 1 338 . 1 . 1 46 46 ASP N N 15 128.202 0 . 1 . . . . A 46 ASP N . 30904 1 339 . 1 . 1 47 47 ASP H H 1 8.498 0.001 . 1 . . . . A 47 ASP H . 30904 1 340 . 1 . 1 47 47 ASP HA H 1 4.104 0 . 1 . . . . A 47 ASP HA . 30904 1 341 . 1 . 1 47 47 ASP HB2 H 1 2.766 0 . 2 . . . . A 47 ASP HB2 . 30904 1 342 . 1 . 1 47 47 ASP HB3 H 1 2.506 0 . 2 . . . . A 47 ASP HB3 . 30904 1 343 . 1 . 1 47 47 ASP C C 13 177.233 0.007 . 1 . . . . A 47 ASP C . 30904 1 344 . 1 . 1 47 47 ASP CA C 13 55.891 0.21 . 1 . . . . A 47 ASP CA . 30904 1 345 . 1 . 1 47 47 ASP CB C 13 41.737 0.168 . 1 . . . . A 47 ASP CB . 30904 1 346 . 1 . 1 47 47 ASP N N 15 124.941 0 . 1 . . . . A 47 ASP N . 30904 1 347 . 1 . 1 48 48 ALA H H 1 8.222 0.001 . 1 . . . . A 48 ALA H . 30904 1 348 . 1 . 1 48 48 ALA HA H 1 4.151 0 . 1 . . . . A 48 ALA HA . 30904 1 349 . 1 . 1 48 48 ALA HB1 H 1 1.506 0 . 1 . . . . A 48 ALA HB1 . 30904 1 350 . 1 . 1 48 48 ALA HB2 H 1 1.506 0 . 1 . . . . A 48 ALA HB2 . 30904 1 351 . 1 . 1 48 48 ALA HB3 H 1 1.506 0 . 1 . . . . A 48 ALA HB3 . 30904 1 352 . 1 . 1 48 48 ALA C C 13 179.911 0.068 . 1 . . . . A 48 ALA C . 30904 1 353 . 1 . 1 48 48 ALA CA C 13 55.068 0.09 . 1 . . . . A 48 ALA CA . 30904 1 354 . 1 . 1 48 48 ALA CB C 13 18.451 0.142 . 1 . . . . A 48 ALA CB . 30904 1 355 . 1 . 1 48 48 ALA N N 15 119.925 0 . 1 . . . . A 48 ALA N . 30904 1 356 . 1 . 1 49 49 THR H H 1 7.092 0.001 . 1 . . . . A 49 THR H . 30904 1 357 . 1 . 1 49 49 THR HA H 1 4.304 0 . 1 . . . . A 49 THR HA . 30904 1 358 . 1 . 1 49 49 THR HB H 1 4.067 0 . 1 . . . . A 49 THR HB . 30904 1 359 . 1 . 1 49 49 THR C C 13 175.507 0.007 . 1 . . . . A 49 THR C . 30904 1 360 . 1 . 1 49 49 THR CA C 13 60.931 0.03 . 1 . . . . A 49 THR CA . 30904 1 361 . 1 . 1 49 49 THR CB C 13 70.191 0.193 . 1 . . . . A 49 THR CB . 30904 1 362 . 1 . 1 49 49 THR CG2 C 13 21.538 0 . 1 . . . . A 49 THR CG2 . 30904 1 363 . 1 . 1 49 49 THR N N 15 103.937 0 . 1 . . . . A 49 THR N . 30904 1 364 . 1 . 1 50 50 LYS H H 1 7.968 0.002 . 1 . . . . A 50 LYS H . 30904 1 365 . 1 . 1 50 50 LYS HA H 1 4.233 0 . 1 . . . . A 50 LYS HA . 30904 1 366 . 1 . 1 50 50 LYS HB2 H 1 1.643 0 . 1 . . . . A 50 LYS HB2 . 30904 1 367 . 1 . 1 50 50 LYS HB3 H 1 1.643 0 . 1 . . . . A 50 LYS HB3 . 30904 1 368 . 1 . 1 50 50 LYS HG2 H 1 1.273 0 . 1 . . . . A 50 LYS HG2 . 30904 1 369 . 1 . 1 50 50 LYS HG3 H 1 1.273 0 . 1 . . . . A 50 LYS HG3 . 30904 1 370 . 1 . 1 50 50 LYS HE2 H 1 2.396 0 . 1 . . . . A 50 LYS HE2 . 30904 1 371 . 1 . 1 50 50 LYS HE3 H 1 2.396 0 . 1 . . . . A 50 LYS HE3 . 30904 1 372 . 1 . 1 50 50 LYS C C 13 174.946 0.048 . 1 . . . . A 50 LYS C . 30904 1 373 . 1 . 1 50 50 LYS CA C 13 56.091 0.01 . 1 . . . . A 50 LYS CA . 30904 1 374 . 1 . 1 50 50 LYS CB C 13 28.902 0.016 . 1 . . . . A 50 LYS CB . 30904 1 375 . 1 . 1 50 50 LYS CG C 13 25.154 0 . 1 . . . . A 50 LYS CG . 30904 1 376 . 1 . 1 50 50 LYS N N 15 121.552 0 . 1 . . . . A 50 LYS N . 30904 1 377 . 1 . 1 51 51 THR H H 1 7.143 0.002 . 1 . . . . A 51 THR H . 30904 1 378 . 1 . 1 51 51 THR HA H 1 5.473 0.008 . 1 . . . . A 51 THR HA . 30904 1 379 . 1 . 1 51 51 THR HB H 1 3.862 0 . 1 . . . . A 51 THR HB . 30904 1 380 . 1 . 1 51 51 THR HG21 H 1 1.095 0 . 1 . . . . A 51 THR HG21 . 30904 1 381 . 1 . 1 51 51 THR HG22 H 1 1.095 0 . 1 . . . . A 51 THR HG22 . 30904 1 382 . 1 . 1 51 51 THR HG23 H 1 1.095 0 . 1 . . . . A 51 THR HG23 . 30904 1 383 . 1 . 1 51 51 THR C C 13 174.357 0.007 . 1 . . . . A 51 THR C . 30904 1 384 . 1 . 1 51 51 THR CA C 13 61.095 0.082 . 1 . . . . A 51 THR CA . 30904 1 385 . 1 . 1 51 51 THR CB C 13 72.218 0.116 . 1 . . . . A 51 THR CB . 30904 1 386 . 1 . 1 51 51 THR CG2 C 13 20.99 0 . 1 . . . . A 51 THR CG2 . 30904 1 387 . 1 . 1 51 51 THR N N 15 109.432 0.002 . 1 . . . . A 51 THR N . 30904 1 388 . 1 . 1 52 52 PHE H H 1 9.764 0.003 . 1 . . . . A 52 PHE H . 30904 1 389 . 1 . 1 52 52 PHE HA H 1 5.714 0.016 . 1 . . . . A 52 PHE HA . 30904 1 390 . 1 . 1 52 52 PHE HB2 H 1 3.314 0 . 1 . . . . A 52 PHE HB2 . 30904 1 391 . 1 . 1 52 52 PHE HB3 H 1 3.314 0 . 1 . . . . A 52 PHE HB3 . 30904 1 392 . 1 . 1 52 52 PHE C C 13 175.425 0.075 . 1 . . . . A 52 PHE C . 30904 1 393 . 1 . 1 52 52 PHE CA C 13 57.424 0.082 . 1 . . . . A 52 PHE CA . 30904 1 394 . 1 . 1 52 52 PHE CB C 13 42.686 0.039 . 1 . . . . A 52 PHE CB . 30904 1 395 . 1 . 1 52 52 PHE N N 15 125.799 0 . 1 . . . . A 52 PHE N . 30904 1 396 . 1 . 1 53 53 THR H H 1 9.283 0.015 . 1 . . . . A 53 THR H . 30904 1 397 . 1 . 1 53 53 THR HA H 1 5.578 0.035 . 1 . . . . A 53 THR HA . 30904 1 398 . 1 . 1 53 53 THR C C 13 172.556 0 . 1 . . . . A 53 THR C . 30904 1 399 . 1 . 1 53 53 THR CA C 13 61.369 0 . 1 . . . . A 53 THR CA . 30904 1 400 . 1 . 1 53 53 THR CB C 13 71.944 0 . 1 . . . . A 53 THR CB . 30904 1 401 . 1 . 1 53 53 THR N N 15 118.397 0 . 1 . . . . A 53 THR N . 30904 1 402 . 1 . 1 54 54 VAL HA H 1 4.259 0 . 1 . . . . A 54 VAL HA . 30904 1 403 . 1 . 1 54 54 VAL HB H 1 1.903 0 . 1 . . . . A 54 VAL HB . 30904 1 404 . 1 . 1 54 54 VAL HG11 H 1 0.903 0 . 2 . . . . A 54 VAL HG11 . 30904 1 405 . 1 . 1 54 54 VAL HG12 H 1 0.903 0 . 2 . . . . A 54 VAL HG12 . 30904 1 406 . 1 . 1 54 54 VAL HG13 H 1 0.903 0 . 2 . . . . A 54 VAL HG13 . 30904 1 407 . 1 . 1 54 54 VAL C C 13 176.226 0 . 1 . . . . A 54 VAL C . 30904 1 408 . 1 . 1 54 54 VAL CA C 13 60.794 0 . 1 . . . . A 54 VAL CA . 30904 1 409 . 1 . 1 54 54 VAL CB C 13 38.44 0 . 1 . . . . A 54 VAL CB . 30904 1 410 . 1 . 1 54 54 VAL CG1 C 13 17.702 0 . 1 . . . . A 54 VAL CG1 . 30904 1 411 . 1 . 1 55 55 THR H H 1 8.221 0.002 . 1 . . . . A 55 THR H . 30904 1 412 . 1 . 1 55 55 THR HA H 1 4.33 0.009 . 1 . . . . A 55 THR HA . 30904 1 413 . 1 . 1 55 55 THR HB H 1 3.944 0 . 1 . . . . A 55 THR HB . 30904 1 414 . 1 . 1 55 55 THR HG21 H 1 0.999 0 . 1 . . . . A 55 THR HG21 . 30904 1 415 . 1 . 1 55 55 THR HG22 H 1 0.999 0 . 1 . . . . A 55 THR HG22 . 30904 1 416 . 1 . 1 55 55 THR HG23 H 1 0.999 0 . 1 . . . . A 55 THR HG23 . 30904 1 417 . 1 . 1 55 55 THR C C 13 174.186 0 . 1 . . . . A 55 THR C . 30904 1 418 . 1 . 1 55 55 THR CA C 13 61.114 0.21 . 1 . . . . A 55 THR CA . 30904 1 419 . 1 . 1 55 55 THR CB C 13 69.405 0.245 . 1 . . . . A 55 THR CB . 30904 1 420 . 1 . 1 55 55 THR CG2 C 13 21.209 0 . 1 . . . . A 55 THR CG2 . 30904 1 421 . 1 . 1 55 55 THR N N 15 118.722 0 . 1 . . . . A 55 THR N . 30904 1 422 . 1 . 1 56 56 ALA H H 1 9.207 0.023 . 1 . . . . A 56 ALA H . 30904 1 423 . 1 . 1 56 56 ALA HA H 1 4.815 0.035 . 1 . . . . A 56 ALA HA . 30904 1 424 . 1 . 1 56 56 ALA HB1 H 1 1.341 0 . 1 . . . . A 56 ALA HB1 . 30904 1 425 . 1 . 1 56 56 ALA HB2 H 1 1.341 0 . 1 . . . . A 56 ALA HB2 . 30904 1 426 . 1 . 1 56 56 ALA HB3 H 1 1.341 0 . 1 . . . . A 56 ALA HB3 . 30904 1 427 . 1 . 1 56 56 ALA C C 13 176.13 0.014 . 1 . . . . A 56 ALA C . 30904 1 428 . 1 . 1 56 56 ALA CA C 13 50.777 0.01 . 1 . . . . A 56 ALA CA . 30904 1 429 . 1 . 1 56 56 ALA CB C 13 21.063 0.013 . 1 . . . . A 56 ALA CB . 30904 1 430 . 1 . 1 56 56 ALA N N 15 130.309 0 . 1 . . . . A 56 ALA N . 30904 1 431 . 1 . 1 57 57 LYS H H 1 8.843 0.011 . 1 . . . . A 57 LYS H . 30904 1 432 . 1 . 1 57 57 LYS HA H 1 4.813 0.007 . 1 . . . . A 57 LYS HA . 30904 1 433 . 1 . 1 57 57 LYS HB2 H 1 1.78 0 . 1 . . . . A 57 LYS HB2 . 30904 1 434 . 1 . 1 57 57 LYS HB3 H 1 1.78 0 . 1 . . . . A 57 LYS HB3 . 30904 1 435 . 1 . 1 57 57 LYS HG2 H 1 1.341 0 . 1 . . . . A 57 LYS HG2 . 30904 1 436 . 1 . 1 57 57 LYS HG3 H 1 1.341 0 . 1 . . . . A 57 LYS HG3 . 30904 1 437 . 1 . 1 57 57 LYS C C 13 176.076 0.014 . 1 . . . . A 57 LYS C . 30904 1 438 . 1 . 1 57 57 LYS CA C 13 55.836 0.27 . 1 . . . . A 57 LYS CA . 30904 1 439 . 1 . 1 57 57 LYS CB C 13 34.157 0.22 . 1 . . . . A 57 LYS CB . 30904 1 440 . 1 . 1 57 57 LYS CG C 13 25.044 0 . 1 . . . . A 57 LYS CG . 30904 1 441 . 1 . 1 57 57 LYS CD C 13 29.537 0 . 1 . . . . A 57 LYS CD . 30904 1 442 . 1 . 1 57 57 LYS N N 15 121.858 0.02 . 1 . . . . A 57 LYS N . 30904 1 443 . 1 . 1 58 58 ASP H H 1 8.934 0.001 . 1 . . . . A 58 ASP H . 30904 1 444 . 1 . 1 58 58 ASP HA H 1 4.75 0 . 1 . . . . A 58 ASP HA . 30904 1 445 . 1 . 1 58 58 ASP HB2 H 1 2.971 0 . 2 . . . . A 58 ASP HB2 . 30904 1 446 . 1 . 1 58 58 ASP HB3 H 1 2.656 0 . 2 . . . . A 58 ASP HB3 . 30904 1 447 . 1 . 1 58 58 ASP C C 13 175.925 0.027 . 1 . . . . A 58 ASP C . 30904 1 448 . 1 . 1 58 58 ASP CA C 13 54.375 0.01 . 1 . . . . A 58 ASP CA . 30904 1 449 . 1 . 1 58 58 ASP CB C 13 41.755 0.039 . 1 . . . . A 58 ASP CB . 30904 1 450 . 1 . 1 58 58 ASP N N 15 121.282 0 . 1 . . . . A 58 ASP N . 30904 1 451 . 1 . 1 59 59 SER H H 1 8.62 0.021 . 1 . . . . A 59 SER H . 30904 1 452 . 1 . 1 59 59 SER C C 13 173.843 0 . 1 . . . . A 59 SER C . 30904 1 453 . 1 . 1 59 59 SER CA C 13 58.027 0.348 . 1 . . . . A 59 SER CA . 30904 1 454 . 1 . 1 59 59 SER CB C 13 64.767 0.039 . 1 . . . . A 59 SER CB . 30904 1 455 . 1 . 1 59 59 SER N N 15 114.93 0 . 1 . . . . A 59 SER N . 30904 1 456 . 1 . 1 60 60 HIS H H 1 8.42 0.002 . 1 . . . . A 60 HIS H . 30904 1 457 . 1 . 1 60 60 HIS HA H 1 4.714 0 . 1 . . . . A 60 HIS HA . 30904 1 458 . 1 . 1 60 60 HIS HB2 H 1 3.163 0 . 1 . . . . A 60 HIS HB2 . 30904 1 459 . 1 . 1 60 60 HIS HB3 H 1 3.163 0 . 1 . . . . A 60 HIS HB3 . 30904 1 460 . 1 . 1 60 60 HIS C C 13 175.672 0.007 . 1 . . . . A 60 HIS C . 30904 1 461 . 1 . 1 60 60 HIS CA C 13 55.598 0.01 . 1 . . . . A 60 HIS CA . 30904 1 462 . 1 . 1 60 60 HIS CB C 13 32.076 0.065 . 1 . . . . A 60 HIS CB . 30904 1 463 . 1 . 1 60 60 HIS N N 15 120.829 0.002 . 1 . . . . A 60 HIS N . 30904 1 464 . 1 . 1 61 61 ALA H H 1 8.391 0.002 . 1 . . . . A 61 ALA H . 30904 1 465 . 1 . 1 61 61 ALA HA H 1 3.3 0 . 1 . . . . A 61 ALA HA . 30904 1 466 . 1 . 1 61 61 ALA HB1 H 1 1.177 0 . 1 . . . . A 61 ALA HB1 . 30904 1 467 . 1 . 1 61 61 ALA HB2 H 1 1.177 0 . 1 . . . . A 61 ALA HB2 . 30904 1 468 . 1 . 1 61 61 ALA HB3 H 1 1.177 0 . 1 . . . . A 61 ALA HB3 . 30904 1 469 . 1 . 1 61 61 ALA C C 13 179.076 0.027 . 1 . . . . A 61 ALA C . 30904 1 470 . 1 . 1 61 61 ALA CA C 13 55.379 0.013 . 1 . . . . A 61 ALA CA . 30904 1 471 . 1 . 1 61 61 ALA CB C 13 18.853 0.039 . 1 . . . . A 61 ALA CB . 30904 1 472 . 1 . 1 61 61 ALA N N 15 126.551 0 . 1 . . . . A 61 ALA N . 30904 1 473 . 1 . 1 62 62 ASP H H 1 9.383 0.002 . 1 . . . . A 62 ASP H . 30904 1 474 . 1 . 1 62 62 ASP HA H 1 4.259 0 . 1 . . . . A 62 ASP HA . 30904 1 475 . 1 . 1 62 62 ASP HB2 H 1 2.684 0 . 1 . . . . A 62 ASP HB2 . 30904 1 476 . 1 . 1 62 62 ASP HB3 H 1 2.684 0 . 1 . . . . A 62 ASP HB3 . 30904 1 477 . 1 . 1 62 62 ASP C C 13 178.993 0.028 . 1 . . . . A 62 ASP C . 30904 1 478 . 1 . 1 62 62 ASP CA C 13 57.443 0.065 . 1 . . . . A 62 ASP CA . 30904 1 479 . 1 . 1 62 62 ASP CB C 13 39.801 0.065 . 1 . . . . A 62 ASP CB . 30904 1 480 . 1 . 1 62 62 ASP N N 15 116.73 0 . 1 . . . . A 62 ASP N . 30904 1 481 . 1 . 1 63 63 ARG H H 1 7.648 0.002 . 1 . . . . A 63 ARG H . 30904 1 482 . 1 . 1 63 63 ARG HA H 1 4.21 0 . 1 . . . . A 63 ARG HA . 30904 1 483 . 1 . 1 63 63 ARG HB2 H 1 1.944 0 . 1 . . . . A 63 ARG HB2 . 30904 1 484 . 1 . 1 63 63 ARG HB3 H 1 1.944 0 . 1 . . . . A 63 ARG HB3 . 30904 1 485 . 1 . 1 63 63 ARG C C 13 178.939 0 . 1 . . . . A 63 ARG C . 30904 1 486 . 1 . 1 63 63 ARG CA C 13 58.484 0.07 . 1 . . . . A 63 ARG CA . 30904 1 487 . 1 . 1 63 63 ARG CB C 13 30.15 0.131 . 1 . . . . A 63 ARG CB . 30904 1 488 . 1 . 1 63 63 ARG CG C 13 27.126 0 . 1 . . . . A 63 ARG CG . 30904 1 489 . 1 . 1 63 63 ARG CD C 13 43.453 0 . 1 . . . . A 63 ARG CD . 30904 1 490 . 1 . 1 63 63 ARG N N 15 119.245 0.009 . 1 . . . . A 63 ARG N . 30904 1 491 . 1 . 1 64 64 VAL H H 1 7.724 0.001 . 1 . . . . A 64 VAL H . 30904 1 492 . 1 . 1 64 64 VAL HA H 1 3.459 0 . 1 . . . . A 64 VAL HA . 30904 1 493 . 1 . 1 64 64 VAL C C 13 180.569 0 . 1 . . . . A 64 VAL C . 30904 1 494 . 1 . 1 64 64 VAL CA C 13 66.41 0 . 1 . . . . A 64 VAL CA . 30904 1 495 . 1 . 1 64 64 VAL CB C 13 30.797 0 . 1 . . . . A 64 VAL CB . 30904 1 496 . 1 . 1 64 64 VAL N N 15 119.176 0 . 1 . . . . A 64 VAL N . 30904 1 497 . 1 . 1 65 65 ARG C C 13 179.24 0 . 1 . . . . A 65 ARG C . 30904 1 498 . 1 . 1 65 65 ARG CA C 13 60.137 0 . 1 . . . . A 65 ARG CA . 30904 1 499 . 1 . 1 65 65 ARG CB C 13 29.619 0 . 1 . . . . A 65 ARG CB . 30904 1 500 . 1 . 1 65 65 ARG CG C 13 28.77 0 . 1 . . . . A 65 ARG CG . 30904 1 501 . 1 . 1 65 65 ARG CD C 13 43.399 0 . 1 . . . . A 65 ARG CD . 30904 1 502 . 1 . 1 66 66 GLU H H 1 7.821 0.001 . 1 . . . . A 66 GLU H . 30904 1 503 . 1 . 1 66 66 GLU HA H 1 4.045 0 . 1 . . . . A 66 GLU HA . 30904 1 504 . 1 . 1 66 66 GLU HB2 H 1 2.287 0 . 1 . . . . A 66 GLU HB2 . 30904 1 505 . 1 . 1 66 66 GLU HB3 H 1 2.287 0 . 1 . . . . A 66 GLU HB3 . 30904 1 506 . 1 . 1 66 66 GLU HG2 H 1 2.629 0 . 1 . . . . A 66 GLU HG2 . 30904 1 507 . 1 . 1 66 66 GLU HG3 H 1 2.629 0 . 1 . . . . A 66 GLU HG3 . 30904 1 508 . 1 . 1 66 66 GLU C C 13 178.815 0.014 . 1 . . . . A 66 GLU C . 30904 1 509 . 1 . 1 66 66 GLU CA C 13 59.397 0.09 . 1 . . . . A 66 GLU CA . 30904 1 510 . 1 . 1 66 66 GLU CB C 13 29.354 0.091 . 1 . . . . A 66 GLU CB . 30904 1 511 . 1 . 1 66 66 GLU CG C 13 36.221 0 . 1 . . . . A 66 GLU CG . 30904 1 512 . 1 . 1 66 66 GLU N N 15 120.772 0 . 1 . . . . A 66 GLU N . 30904 1 513 . 1 . 1 67 67 LEU H H 1 7.982 0.001 . 1 . . . . A 67 LEU H . 30904 1 514 . 1 . 1 67 67 LEU HA H 1 4.163 0 . 1 . . . . A 67 LEU HA . 30904 1 515 . 1 . 1 67 67 LEU C C 13 178.021 0.014 . 1 . . . . A 67 LEU C . 30904 1 516 . 1 . 1 67 67 LEU CA C 13 57.589 0.03 . 1 . . . . A 67 LEU CA . 30904 1 517 . 1 . 1 67 67 LEU CB C 13 41.006 0.22 . 1 . . . . A 67 LEU CB . 30904 1 518 . 1 . 1 67 67 LEU CG C 13 26.633 0 . 1 . . . . A 67 LEU CG . 30904 1 519 . 1 . 1 67 67 LEU N N 15 120.758 0 . 1 . . . . A 67 LEU N . 30904 1 520 . 1 . 1 68 68 ALA H H 1 8.394 0.001 . 1 . . . . A 68 ALA H . 30904 1 521 . 1 . 1 68 68 ALA HA H 1 3.776 0 . 1 . . . . A 68 ALA HA . 30904 1 522 . 1 . 1 68 68 ALA C C 13 178.418 0 . 1 . . . . A 68 ALA C . 30904 1 523 . 1 . 1 68 68 ALA CA C 13 55.763 0.01 . 1 . . . . A 68 ALA CA . 30904 1 524 . 1 . 1 68 68 ALA CB C 13 18.341 0.013 . 1 . . . . A 68 ALA CB . 30904 1 525 . 1 . 1 68 68 ALA N N 15 119.976 0 . 1 . . . . A 68 ALA N . 30904 1 526 . 1 . 1 69 69 GLN H H 1 7.656 0 . 1 . . . . A 69 GLN H . 30904 1 527 . 1 . 1 69 69 GLN HA H 1 3.987 0 . 1 . . . . A 69 GLN HA . 30904 1 528 . 1 . 1 69 69 GLN HB2 H 1 2.136 0 . 1 . . . . A 69 GLN HB2 . 30904 1 529 . 1 . 1 69 69 GLN HB3 H 1 2.136 0 . 1 . . . . A 69 GLN HB3 . 30904 1 530 . 1 . 1 69 69 GLN HG2 H 1 2.465 0 . 1 . . . . A 69 GLN HG2 . 30904 1 531 . 1 . 1 69 69 GLN HG3 H 1 2.465 0 . 1 . . . . A 69 GLN HG3 . 30904 1 532 . 1 . 1 69 69 GLN C C 13 178.466 0.007 . 1 . . . . A 69 GLN C . 30904 1 533 . 1 . 1 69 69 GLN CA C 13 58.666 0.05 . 1 . . . . A 69 GLN CA . 30904 1 534 . 1 . 1 69 69 GLN CB C 13 28.185 0.142 . 1 . . . . A 69 GLN CB . 30904 1 535 . 1 . 1 69 69 GLN CG C 13 33.701 0 . 1 . . . . A 69 GLN CG . 30904 1 536 . 1 . 1 70 70 ARG H H 1 7.786 0.001 . 1 . . . . A 70 ARG H . 30904 1 537 . 1 . 1 70 70 ARG HA H 1 4.034 0 . 1 . . . . A 70 ARG HA . 30904 1 538 . 1 . 1 70 70 ARG HB2 H 1 1.917 0 . 1 . . . . A 70 ARG HB2 . 30904 1 539 . 1 . 1 70 70 ARG HB3 H 1 1.917 0 . 1 . . . . A 70 ARG HB3 . 30904 1 540 . 1 . 1 70 70 ARG HG2 H 1 1.602 0 . 1 . . . . A 70 ARG HD2 . 30904 1 541 . 1 . 1 70 70 ARG HG3 H 1 1.602 0 . 1 . . . . A 70 ARG HD3 . 30904 1 542 . 1 . 1 70 70 ARG C C 13 180.617 0.035 . 1 . . . . A 70 ARG C . 30904 1 543 . 1 . 1 70 70 ARG CA C 13 58.74 0.03 . 1 . . . . A 70 ARG CA . 30904 1 544 . 1 . 1 70 70 ARG CB C 13 29.884 0.013 . 1 . . . . A 70 ARG CB . 30904 1 545 . 1 . 1 70 70 ARG CG C 13 27.29 0 . 1 . . . . A 70 ARG CG . 30904 1 546 . 1 . 1 70 70 ARG CD C 13 43.015 0 . 1 . . . . A 70 ARG CD . 30904 1 547 . 1 . 1 70 70 ARG N N 15 118.616 0 . 1 . . . . A 70 ARG N . 30904 1 548 . 1 . 1 71 71 LEU H H 1 8.645 0.001 . 1 . . . . A 71 LEU H . 30904 1 549 . 1 . 1 71 71 LEU HA H 1 3.858 0 . 1 . . . . A 71 LEU HA . 30904 1 550 . 1 . 1 71 71 LEU HB2 H 1 1.944 0 . 1 . . . . A 71 LEU HB2 . 30904 1 551 . 1 . 1 71 71 LEU HB3 H 1 1.944 0 . 1 . . . . A 71 LEU HB3 . 30904 1 552 . 1 . 1 71 71 LEU HG H 1 1.191 0 . 1 . . . . A 71 LEU HG . 30904 1 553 . 1 . 1 71 71 LEU HD11 H 1 0.78 0 . 2 . . . . A 71 LEU HD11 . 30904 1 554 . 1 . 1 71 71 LEU HD12 H 1 0.78 0 . 2 . . . . A 71 LEU HD12 . 30904 1 555 . 1 . 1 71 71 LEU HD13 H 1 0.78 0 . 2 . . . . A 71 LEU HD13 . 30904 1 556 . 1 . 1 71 71 LEU C C 13 178.226 0 . 1 . . . . A 71 LEU C . 30904 1 557 . 1 . 1 71 71 LEU CA C 13 57.79 0.13 . 1 . . . . A 71 LEU CA . 30904 1 558 . 1 . 1 71 71 LEU CB C 13 42.12 0.091 . 1 . . . . A 71 LEU CB . 30904 1 559 . 1 . 1 71 71 LEU CG C 13 26.304 0 . 1 . . . . A 71 LEU CG . 30904 1 560 . 1 . 1 71 71 LEU N N 15 119.642 0 . 1 . . . . A 71 LEU N . 30904 1 561 . 1 . 1 72 72 ARG H H 1 7.811 0.002 . 1 . . . . A 72 ARG H . 30904 1 562 . 1 . 1 72 72 ARG HA H 1 3.822 0 . 1 . . . . A 72 ARG HA . 30904 1 563 . 1 . 1 72 72 ARG HB2 H 1 1.889 0 . 1 . . . . A 72 ARG HB2 . 30904 1 564 . 1 . 1 72 72 ARG HB3 H 1 1.889 0 . 1 . . . . A 72 ARG HB3 . 30904 1 565 . 1 . 1 72 72 ARG HG2 H 1 1.588 0 . 1 . . . . A 72 ARG HG2 . 30904 1 566 . 1 . 1 72 72 ARG HG3 H 1 1.588 0 . 1 . . . . A 72 ARG HG3 . 30904 1 567 . 1 . 1 72 72 ARG HD2 H 1 3.149 0 . 1 . . . . A 72 ARG HD2 . 30904 1 568 . 1 . 1 72 72 ARG HD3 H 1 3.149 0 . 1 . . . . A 72 ARG HD3 . 30904 1 569 . 1 . 1 72 72 ARG C C 13 176.925 0.041 . 1 . . . . A 72 ARG C . 30904 1 570 . 1 . 1 72 72 ARG CA C 13 58.521 0.09 . 1 . . . . A 72 ARG CA . 30904 1 571 . 1 . 1 72 72 ARG CB C 13 30.377 0.142 . 1 . . . . A 72 ARG CB . 30904 1 572 . 1 . 1 72 72 ARG CD C 13 44.111 0 . 1 . . . . A 72 ARG CD . 30904 1 573 . 1 . 1 72 72 ARG N N 15 114.775 0 . 1 . . . . A 72 ARG N . 30904 1 574 . 1 . 1 73 73 GLN H H 1 7.077 0.001 . 1 . . . . A 73 GLN H . 30904 1 575 . 1 . 1 73 73 GLN HA H 1 4.351 0 . 1 . . . . A 73 GLN HA . 30904 1 576 . 1 . 1 73 73 GLN HB2 H 1 2.026 0 . 1 . . . . A 73 GLN HB2 . 30904 1 577 . 1 . 1 73 73 GLN HB3 H 1 2.026 0 . 1 . . . . A 73 GLN HB3 . 30904 1 578 . 1 . 1 73 73 GLN HG2 H 1 2.437 0 . 1 . . . . A 73 GLN HG2 . 30904 1 579 . 1 . 1 73 73 GLN HG3 H 1 2.437 0 . 1 . . . . A 73 GLN HG3 . 30904 1 580 . 1 . 1 73 73 GLN C C 13 176.281 0.028 . 1 . . . . A 73 GLN C . 30904 1 581 . 1 . 1 73 73 GLN CA C 13 55.269 0.05 . 1 . . . . A 73 GLN CA . 30904 1 582 . 1 . 1 73 73 GLN CB C 13 29.299 0.013 . 1 . . . . A 73 GLN CB . 30904 1 583 . 1 . 1 73 73 GLN CG C 13 34.084 0 . 1 . . . . A 73 GLN CG . 30904 1 584 . 1 . 1 73 73 GLN N N 15 113.33 0 . 1 . . . . A 73 GLN N . 30904 1 585 . 1 . 1 74 74 ARG H H 1 7.583 0.001 . 1 . . . . A 74 ARG H . 30904 1 586 . 1 . 1 74 74 ARG HA H 1 4.538 0 . 1 . . . . A 74 ARG HA . 30904 1 587 . 1 . 1 74 74 ARG C C 13 174.323 0 . 1 . . . . A 74 ARG C . 30904 1 588 . 1 . 1 74 74 ARG N N 15 120.785 0 . 1 . . . . A 74 ARG N . 30904 1 589 . 1 . 1 75 75 PRO HB2 H 1 2.341 0 . 1 . . . . A 75 PRO HB2 . 30904 1 590 . 1 . 1 75 75 PRO HB3 H 1 2.341 0 . 1 . . . . A 75 PRO HB3 . 30904 1 591 . 1 . 1 75 75 PRO HG2 H 1 1.862 0 . 1 . . . . A 75 PRO HG2 . 30904 1 592 . 1 . 1 75 75 PRO HG3 H 1 1.862 0 . 1 . . . . A 75 PRO HG3 . 30904 1 593 . 1 . 1 75 75 PRO C C 13 176.61 0 . 1 . . . . A 75 PRO C . 30904 1 594 . 1 . 1 75 75 PRO CA C 13 64.082 0 . 1 . . . . A 75 PRO CA . 30904 1 595 . 1 . 1 75 75 PRO CB C 13 31.756 0 . 1 . . . . A 75 PRO CB . 30904 1 596 . 1 . 1 75 75 PRO CG C 13 27.893 0 . 1 . . . . A 75 PRO CG . 30904 1 597 . 1 . 1 75 75 PRO CD C 13 50.959 0 . 1 . . . . A 75 PRO CD . 30904 1 598 . 1 . 1 76 76 ARG H H 1 8.48 0.001 . 1 . . . . A 76 ARG H . 30904 1 599 . 1 . 1 76 76 ARG HA H 1 3.611 0 . 1 . . . . A 76 ARG HA . 30904 1 600 . 1 . 1 76 76 ARG HB2 H 1 1.862 0 . 1 . . . . A 76 ARG HB2 . 30904 1 601 . 1 . 1 76 76 ARG HB3 H 1 1.862 0 . 1 . . . . A 76 ARG HB3 . 30904 1 602 . 1 . 1 76 76 ARG HG2 H 1 1.465 0 . 1 . . . . A 76 ARG HG2 . 30904 1 603 . 1 . 1 76 76 ARG HG3 H 1 1.465 0 . 1 . . . . A 76 ARG HG3 . 30904 1 604 . 1 . 1 76 76 ARG C C 13 174.029 0.021 . 1 . . . . A 76 ARG C . 30904 1 605 . 1 . 1 76 76 ARG CA C 13 57.936 0.05 . 1 . . . . A 76 ARG CA . 30904 1 606 . 1 . 1 76 76 ARG CB C 13 27.51 0.116 . 1 . . . . A 76 ARG CB . 30904 1 607 . 1 . 1 76 76 ARG CD C 13 43.289 0 . 1 . . . . A 76 ARG CD . 30904 1 608 . 1 . 1 76 76 ARG N N 15 112.726 0 . 1 . . . . A 76 ARG N . 30904 1 609 . 1 . 1 77 77 VAL H H 1 7.342 0.001 . 1 . . . . A 77 VAL H . 30904 1 610 . 1 . 1 77 77 VAL HA H 1 4.022 0 . 1 . . . . A 77 VAL HA . 30904 1 611 . 1 . 1 77 77 VAL HB H 1 2.218 0 . 1 . . . . A 77 VAL HB . 30904 1 612 . 1 . 1 77 77 VAL HG11 H 1 1.013 0 . 2 . . . . A 77 VAL HG11 . 30904 1 613 . 1 . 1 77 77 VAL HG12 H 1 1.013 0 . 2 . . . . A 77 VAL HG12 . 30904 1 614 . 1 . 1 77 77 VAL HG13 H 1 1.013 0 . 2 . . . . A 77 VAL HG13 . 30904 1 615 . 1 . 1 77 77 VAL HG21 H 1 0.643 0 . 2 . . . . A 77 VAL HG21 . 30904 1 616 . 1 . 1 77 77 VAL HG22 H 1 0.643 0 . 2 . . . . A 77 VAL HG22 . 30904 1 617 . 1 . 1 77 77 VAL HG23 H 1 0.643 0 . 2 . . . . A 77 VAL HG23 . 30904 1 618 . 1 . 1 77 77 VAL C C 13 176.055 0.048 . 1 . . . . A 77 VAL C . 30904 1 619 . 1 . 1 77 77 VAL CA C 13 63.525 0.05 . 1 . . . . A 77 VAL CA . 30904 1 620 . 1 . 1 77 77 VAL CB C 13 31.235 0.039 . 1 . . . . A 77 VAL CB . 30904 1 621 . 1 . 1 77 77 VAL CG1 C 13 22.633 0 . 1 . . . . A 77 VAL CG1 . 30904 1 622 . 1 . 1 77 77 VAL N N 15 119.288 0 . 1 . . . . A 77 VAL N . 30904 1 623 . 1 . 1 78 78 GLU H H 1 8.974 0.001 . 1 . . . . A 78 GLU H . 30904 1 624 . 1 . 1 78 78 GLU HA H 1 4.233 0 . 1 . . . . A 78 GLU HA . 30904 1 625 . 1 . 1 78 78 GLU C C 13 176.062 0 . 1 . . . . A 78 GLU C . 30904 1 626 . 1 . 1 78 78 GLU CA C 13 58.393 0.11 . 1 . . . . A 78 GLU CA . 30904 1 627 . 1 . 1 78 78 GLU CB C 13 31.582 0.091 . 1 . . . . A 78 GLU CB . 30904 1 628 . 1 . 1 78 78 GLU N N 15 129.898 0 . 1 . . . . A 78 GLU N . 30904 1 629 . 1 . 1 79 79 ARG H H 1 8.251 0.006 . 1 . . . . A 79 ARG H . 30904 1 630 . 1 . 1 79 79 ARG HA H 1 4.128 0 . 1 . . . . A 79 ARG HA . 30904 1 631 . 1 . 1 79 79 ARG C C 13 175.268 0 . 1 . . . . A 79 ARG C . 30904 1 632 . 1 . 1 79 79 ARG CA C 13 55.361 0.01 . 1 . . . . A 79 ARG CA . 30904 1 633 . 1 . 1 79 79 ARG CB C 13 31.674 0.116 . 1 . . . . A 79 ARG CB . 30904 1 634 . 1 . 1 79 79 ARG N N 15 119.782 0.035 . 1 . . . . A 79 ARG N . 30904 1 635 . 1 . 1 80 80 VAL H H 1 8.759 0.002 . 1 . . . . A 80 VAL H . 30904 1 636 . 1 . 1 80 80 VAL HA H 1 4.365 0.015 . 1 . . . . A 80 VAL HA . 30904 1 637 . 1 . 1 80 80 VAL C C 13 175.185 0 . 1 . . . . A 80 VAL C . 30904 1 638 . 1 . 1 80 80 VAL CA C 13 61.169 0.05 . 1 . . . . A 80 VAL CA . 30904 1 639 . 1 . 1 80 80 VAL CB C 13 34.03 0 . 1 . . . . A 80 VAL CB . 30904 1 640 . 1 . 1 80 80 VAL CG1 C 13 21.866 0 . 1 . . . . A 80 VAL CG1 . 30904 1 641 . 1 . 1 80 80 VAL N N 15 126.372 0.063 . 1 . . . . A 80 VAL N . 30904 1 642 . 1 . 1 81 81 GLU H H 1 8.979 0.002 . 1 . . . . A 81 GLU H . 30904 1 643 . 1 . 1 81 81 GLU HA H 1 4.82 0 . 1 . . . . A 81 GLU HA . 30904 1 644 . 1 . 1 81 81 GLU HB2 H 1 1.93 0 . 1 . . . . A 81 GLU HB2 . 30904 1 645 . 1 . 1 81 81 GLU HB3 H 1 1.93 0 . 1 . . . . A 81 GLU HB3 . 30904 1 646 . 1 . 1 81 81 GLU HG2 H 1 2.245 0 . 1 . . . . A 81 GLU HG2 . 30904 1 647 . 1 . 1 81 81 GLU HG3 H 1 2.245 0 . 1 . . . . A 81 GLU HG3 . 30904 1 648 . 1 . 1 81 81 GLU C C 13 174.863 0.035 . 1 . . . . A 81 GLU C . 30904 1 649 . 1 . 1 81 81 GLU CA C 13 54.356 0.03 . 1 . . . . A 81 GLU CA . 30904 1 650 . 1 . 1 81 81 GLU CB C 13 33.719 0.065 . 1 . . . . A 81 GLU CB . 30904 1 651 . 1 . 1 81 81 GLU CG C 13 36.44 0 . 1 . . . . A 81 GLU CG . 30904 1 652 . 1 . 1 81 81 GLU N N 15 127.204 0 . 1 . . . . A 81 GLU N . 30904 1 653 . 1 . 1 82 82 ILE H H 1 8.806 0.002 . 1 . . . . A 82 ILE H . 30904 1 654 . 1 . 1 82 82 ILE HA H 1 5.006 0.004 . 1 . . . . A 82 ILE HA . 30904 1 655 . 1 . 1 82 82 ILE HB H 1 1.656 0 . 1 . . . . A 82 ILE HB . 30904 1 656 . 1 . 1 82 82 ILE HG12 H 1 1.341 0 . 1 . . . . A 82 ILE HG12 . 30904 1 657 . 1 . 1 82 82 ILE HG13 H 1 1.341 0 . 1 . . . . A 82 ILE HG13 . 30904 1 658 . 1 . 1 82 82 ILE HD11 H 1 0.835 0 . 1 . . . . A 82 ILE HD11 . 30904 1 659 . 1 . 1 82 82 ILE HD12 H 1 0.835 0 . 1 . . . . A 82 ILE HD12 . 30904 1 660 . 1 . 1 82 82 ILE HD13 H 1 0.835 0 . 1 . . . . A 82 ILE HD13 . 30904 1 661 . 1 . 1 82 82 ILE C C 13 175.726 0.048 . 1 . . . . A 82 ILE C . 30904 1 662 . 1 . 1 82 82 ILE CA C 13 59.89 0.027 . 1 . . . . A 82 ILE CA . 30904 1 663 . 1 . 1 82 82 ILE CB C 13 40.805 0.168 . 1 . . . . A 82 ILE CB . 30904 1 664 . 1 . 1 82 82 ILE CG1 C 13 27.729 0 . 1 . . . . A 82 ILE CG1 . 30904 1 665 . 1 . 1 82 82 ILE CD1 C 13 17.812 0 . 1 . . . . A 82 ILE CD1 . 30904 1 666 . 1 . 1 82 82 ILE N N 15 123.21 0 . 1 . . . . A 82 ILE N . 30904 1 667 . 1 . 1 83 83 THR H H 1 9.298 0.004 . 1 . . . . A 83 THR H . 30904 1 668 . 1 . 1 83 83 THR HA H 1 4.55 0 . 1 . . . . A 83 THR HA . 30904 1 669 . 1 . 1 83 83 THR HB H 1 3.958 0 . 1 . . . . A 83 THR HB . 30904 1 670 . 1 . 1 83 83 THR C C 13 172.412 0.007 . 1 . . . . A 83 THR C . 30904 1 671 . 1 . 1 83 83 THR CA C 13 61.698 0.03 . 1 . . . . A 83 THR CA . 30904 1 672 . 1 . 1 83 83 THR CB C 13 71.012 0.116 . 1 . . . . A 83 THR CB . 30904 1 673 . 1 . 1 83 83 THR CG2 C 13 21.65 0 . 1 . . . . A 83 THR CG2 . 30904 1 674 . 1 . 1 83 83 THR N N 15 124.579 0 . 1 . . . . A 83 THR N . 30904 1 675 . 1 . 1 84 84 GLU H H 1 8.796 0.002 . 1 . . . . A 84 GLU H . 30904 1 676 . 1 . 1 84 84 GLU HA H 1 4.543 0.004 . 1 . . . . A 84 GLU HA . 30904 1 677 . 1 . 1 84 84 GLU C C 13 172.583 0 . 1 . . . . A 84 GLU C . 30904 1 678 . 1 . 1 84 84 GLU CA C 13 55.233 0 . 1 . . . . A 84 GLU CA . 30904 1 679 . 1 . 1 84 84 GLU CB C 13 31.783 0 . 1 . . . . A 84 GLU CB . 30904 1 680 . 1 . 1 84 84 GLU N N 15 127.447 0.006 . 1 . . . . A 84 GLU N . 30904 1 681 . 1 . 1 85 85 VAL C C 13 176.226 0 . 1 . . . . A 85 VAL C . 30904 1 682 . 1 . 1 85 85 VAL CA C 13 62.328 0 . 1 . . . . A 85 VAL CA . 30904 1 683 . 1 . 1 85 85 VAL CB C 13 32.797 0 . 1 . . . . A 85 VAL CB . 30904 1 684 . 1 . 1 85 85 VAL CG1 C 13 21.099 0 . 1 . . . . A 85 VAL CG1 . 30904 1 685 . 1 . 1 86 86 THR H H 1 8.334 0.002 . 1 . . . . A 86 THR H . 30904 1 686 . 1 . 1 86 86 THR HA H 1 4.386 0 . 1 . . . . A 86 THR HA . 30904 1 687 . 1 . 1 86 86 THR C C 13 173.659 0.02 . 1 . . . . A 86 THR C . 30904 1 688 . 1 . 1 86 86 THR CA C 13 61.205 0.33 . 1 . . . . A 86 THR CA . 30904 1 689 . 1 . 1 86 86 THR CB C 13 70.008 0.013 . 1 . . . . A 86 THR CB . 30904 1 690 . 1 . 1 86 86 THR CG2 C 13 21.921 0 . 1 . . . . A 86 THR CG2 . 30904 1 691 . 1 . 1 86 86 THR N N 15 118.871 0.04 . 1 . . . . A 86 THR N . 30904 1 692 . 1 . 1 87 87 GLU H H 1 8.082 0.002 . 1 . . . . A 87 GLU H . 30904 1 693 . 1 . 1 87 87 GLU HA H 1 4.151 0 . 1 . . . . A 87 GLU HA . 30904 1 694 . 1 . 1 87 87 GLU CA C 13 57.753 0 . 1 . . . . A 87 GLU CA . 30904 1 695 . 1 . 1 87 87 GLU CB C 13 31.728 0 . 1 . . . . A 87 GLU CB . 30904 1 696 . 1 . 1 87 87 GLU N N 15 128.438 0.012 . 1 . . . . A 87 GLU N . 30904 1 stop_ save_