data_28077 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28077 _Entry.Title ; Backbone 1H, 13C, 15N chemical shift assignments for BRCT_S3R_V63A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-09 _Entry.Accession_date 2020-02-09 _Entry.Last_release_date 2020-02-10 _Entry.Original_release_date 2020-02-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 'Part of the anti Tuberculosis drug discovery program' _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 Ravi Ampapathi . S. . . 28077 2 Jayanti Vaishnav . . . . 28077 3 Faiyaz Alam . . . . 28077 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CSIR-Central Drug Research Institute' . 28077 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 28077 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 28077 '15N chemical shifts' 72 28077 '1H chemical shifts' 72 28077 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-03-09 . original BMRB . 28077 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28077 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 'Backbone 1H, 13C, 15N chemical shift assignments of BRCT' ; _Citation.Status na _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Ravi Ampapathi . S. . . 28077 1 2 Jayanti Vaishnav . . . . 28077 1 3 Faiyaz Alam . . . . 28077 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28077 _Assembly.ID 1 _Assembly.Name BRCT _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 BRCT 1 $BRCA1_C-terminal_(BRCT)_domain A . yes native no no . . . 28077 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BRCA1_C-terminal_(BRCT)_domain _Entity.Sf_category entity _Entity.Sf_framecode BRCA1_C-terminal_(BRCT)_domain _Entity.Entry_ID 28077 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BRCA1_C-terminal_(BRCT)_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MASMTGGQQMGRGSEFDERV PRTLAGLTIVVTGSLTGFSR DDAKEAIVARGGKAAGSVSK KTNYVVAGDSPGSKYDKAAE LGVPILDEDGFRRLLADGPA SRTKLAAALEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-16, 104-110 are from the vector and residues 111-116 is a HIS-Tag' _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 116 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'BRCA1 C-terminal (BRCT) domain' _Entity.Mutation 'S3R, V63A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12167.65 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; BRCT domain is a quite flexible domain, and we have observed at least more than 50% of the residues exist in two distinct populations, which are in the slow exchange regime, and we were able to assign the peaks corresponding to second population as well. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Catalytic activity' 28077 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 -15 MET . 28077 1 2 -14 ALA . 28077 1 3 -13 SER . 28077 1 4 -12 MET . 28077 1 5 -11 THR . 28077 1 6 -10 GLY . 28077 1 7 -9 GLY . 28077 1 8 -8 GLN . 28077 1 9 -7 GLN . 28077 1 10 -6 MET . 28077 1 11 -5 GLY . 28077 1 12 -4 ARG . 28077 1 13 -3 GLY . 28077 1 14 -2 SER . 28077 1 15 -1 GLU . 28077 1 16 0 PHE . 28077 1 17 1 ASP . 28077 1 18 2 GLU . 28077 1 19 3 ARG . 28077 1 20 4 VAL . 28077 1 21 5 PRO . 28077 1 22 6 ARG . 28077 1 23 7 THR . 28077 1 24 8 LEU . 28077 1 25 9 ALA . 28077 1 26 10 GLY . 28077 1 27 11 LEU . 28077 1 28 12 THR . 28077 1 29 13 ILE . 28077 1 30 14 VAL . 28077 1 31 15 VAL . 28077 1 32 16 THR . 28077 1 33 17 GLY . 28077 1 34 18 SER . 28077 1 35 19 LEU . 28077 1 36 20 THR . 28077 1 37 21 GLY . 28077 1 38 22 PHE . 28077 1 39 23 SER . 28077 1 40 24 ARG . 28077 1 41 25 ASP . 28077 1 42 26 ASP . 28077 1 43 27 ALA . 28077 1 44 28 LYS . 28077 1 45 29 GLU . 28077 1 46 30 ALA . 28077 1 47 31 ILE . 28077 1 48 32 VAL . 28077 1 49 33 ALA . 28077 1 50 34 ARG . 28077 1 51 35 GLY . 28077 1 52 36 GLY . 28077 1 53 37 LYS . 28077 1 54 38 ALA . 28077 1 55 39 ALA . 28077 1 56 40 GLY . 28077 1 57 41 SER . 28077 1 58 42 VAL . 28077 1 59 43 SER . 28077 1 60 44 LYS . 28077 1 61 45 LYS . 28077 1 62 46 THR . 28077 1 63 47 ASN . 28077 1 64 48 TYR . 28077 1 65 49 VAL . 28077 1 66 50 VAL . 28077 1 67 51 ALA . 28077 1 68 52 GLY . 28077 1 69 53 ASP . 28077 1 70 54 SER . 28077 1 71 55 PRO . 28077 1 72 56 GLY . 28077 1 73 57 SER . 28077 1 74 58 LYS . 28077 1 75 59 TYR . 28077 1 76 60 ASP . 28077 1 77 61 LYS . 28077 1 78 62 ALA . 28077 1 79 63 ALA . 28077 1 80 64 GLU . 28077 1 81 65 LEU . 28077 1 82 66 GLY . 28077 1 83 67 VAL . 28077 1 84 68 PRO . 28077 1 85 69 ILE . 28077 1 86 70 LEU . 28077 1 87 71 ASP . 28077 1 88 72 GLU . 28077 1 89 73 ASP . 28077 1 90 74 GLY . 28077 1 91 75 PHE . 28077 1 92 76 ARG . 28077 1 93 77 ARG . 28077 1 94 78 LEU . 28077 1 95 79 LEU . 28077 1 96 80 ALA . 28077 1 97 81 ASP . 28077 1 98 82 GLY . 28077 1 99 83 PRO . 28077 1 100 84 ALA . 28077 1 101 85 SER . 28077 1 102 86 ARG . 28077 1 103 87 THR . 28077 1 104 88 LYS . 28077 1 105 89 LEU . 28077 1 106 90 ALA . 28077 1 107 91 ALA . 28077 1 108 92 ALA . 28077 1 109 93 LEU . 28077 1 110 94 GLU . 28077 1 111 95 HIS . 28077 1 112 96 HIS . 28077 1 113 97 HIS . 28077 1 114 98 HIS . 28077 1 115 99 HIS . 28077 1 116 100 HIS . 28077 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 . MET 1 1 28077 1 . ALA 2 2 28077 1 . SER 3 3 28077 1 . MET 4 4 28077 1 . THR 5 5 28077 1 . GLY 6 6 28077 1 . GLY 7 7 28077 1 . GLN 8 8 28077 1 . GLN 9 9 28077 1 . MET 10 10 28077 1 . GLY 11 11 28077 1 . ARG 12 12 28077 1 . GLY 13 13 28077 1 . SER 14 14 28077 1 . GLU 15 15 28077 1 . PHE 16 16 28077 1 . ASP 17 17 28077 1 . GLU 18 18 28077 1 . ARG 19 19 28077 1 . VAL 20 20 28077 1 . PRO 21 21 28077 1 . ARG 22 22 28077 1 . THR 23 23 28077 1 . LEU 24 24 28077 1 . ALA 25 25 28077 1 . GLY 26 26 28077 1 . LEU 27 27 28077 1 . THR 28 28 28077 1 . ILE 29 29 28077 1 . VAL 30 30 28077 1 . VAL 31 31 28077 1 . THR 32 32 28077 1 . GLY 33 33 28077 1 . SER 34 34 28077 1 . LEU 35 35 28077 1 . THR 36 36 28077 1 . GLY 37 37 28077 1 . PHE 38 38 28077 1 . SER 39 39 28077 1 . ARG 40 40 28077 1 . ASP 41 41 28077 1 . ASP 42 42 28077 1 . ALA 43 43 28077 1 . LYS 44 44 28077 1 . GLU 45 45 28077 1 . ALA 46 46 28077 1 . ILE 47 47 28077 1 . VAL 48 48 28077 1 . ALA 49 49 28077 1 . ARG 50 50 28077 1 . GLY 51 51 28077 1 . GLY 52 52 28077 1 . LYS 53 53 28077 1 . ALA 54 54 28077 1 . ALA 55 55 28077 1 . GLY 56 56 28077 1 . SER 57 57 28077 1 . VAL 58 58 28077 1 . SER 59 59 28077 1 . LYS 60 60 28077 1 . LYS 61 61 28077 1 . THR 62 62 28077 1 . ASN 63 63 28077 1 . TYR 64 64 28077 1 . VAL 65 65 28077 1 . VAL 66 66 28077 1 . ALA 67 67 28077 1 . GLY 68 68 28077 1 . ASP 69 69 28077 1 . SER 70 70 28077 1 . PRO 71 71 28077 1 . GLY 72 72 28077 1 . SER 73 73 28077 1 . LYS 74 74 28077 1 . TYR 75 75 28077 1 . ASP 76 76 28077 1 . LYS 77 77 28077 1 . ALA 78 78 28077 1 . ALA 79 79 28077 1 . GLU 80 80 28077 1 . LEU 81 81 28077 1 . GLY 82 82 28077 1 . VAL 83 83 28077 1 . PRO 84 84 28077 1 . ILE 85 85 28077 1 . LEU 86 86 28077 1 . ASP 87 87 28077 1 . GLU 88 88 28077 1 . ASP 89 89 28077 1 . GLY 90 90 28077 1 . PHE 91 91 28077 1 . ARG 92 92 28077 1 . ARG 93 93 28077 1 . LEU 94 94 28077 1 . LEU 95 95 28077 1 . ALA 96 96 28077 1 . ASP 97 97 28077 1 . GLY 98 98 28077 1 . PRO 99 99 28077 1 . ALA 100 100 28077 1 . SER 101 101 28077 1 . ARG 102 102 28077 1 . THR 103 103 28077 1 . LYS 104 104 28077 1 . LEU 105 105 28077 1 . ALA 106 106 28077 1 . ALA 107 107 28077 1 . ALA 108 108 28077 1 . LEU 109 109 28077 1 . GLU 110 110 28077 1 . HIS 111 111 28077 1 . HIS 112 112 28077 1 . HIS 113 113 28077 1 . HIS 114 114 28077 1 . HIS 115 115 28077 1 . HIS 116 116 28077 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 28077 _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 $BRCA1_C-terminal_(BRCT)_domain . 1773 organism . 'Mycobacterium tuberculosis' . . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . . . 28077 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 28077 _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 $BRCA1_C-terminal_(BRCT)_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21d . . . 28077 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28077 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'BRCA1 C-terminal (BRCT) domain' '[U-99% 13C; U-99% 15N]' . . 1 $BRCA1_C-terminal_(BRCT)_domain . . 0.5 . . mM . . . . 28077 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 28077 _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' 200 . mM 28077 1 pH 8.0 . pH 28077 1 pressure 1 . atm 28077 1 temperature 293 . K 28077 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 28077 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.113 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 28077 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 28077 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 28077 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Agilent DD2-700 MHz Spectrometer, four channel console, triple resonance cold probe with 13C signal enhancement' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 28077 _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 spectrometer_1 Agilent DD2 . 700 'Agilent DD2-700 MHz Spectrometer, four channel console, triple resonance cold probe with 13C signal enhancement' . . 28077 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 28077 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28077 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28077 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28077 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28077 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 28077 _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 'separate tube (no insert) similar to the experimental sample tube' . . . . 28077 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 28077 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 28077 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28077 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 28077 1 2 '3D HNCACB' . . . 28077 1 3 '3D CBCA(CO)NH' . . . 28077 1 4 '3D HNCO' . . . 28077 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 17 17 ASP H H 1 8.124 0.02 . 1 . . . . . 1 ASP H . 28077 1 2 . 1 . 1 17 17 ASP C C 13 176.23 0.2 . 1 . . . . . 1 ASP C . 28077 1 3 . 1 . 1 17 17 ASP CA C 13 54.19 0.2 . 1 . . . . . 1 ASP CA . 28077 1 4 . 1 . 1 17 17 ASP CB C 13 41.18 0.2 . 1 . . . . . 1 ASP CB . 28077 1 5 . 1 . 1 17 17 ASP N N 15 122.24 0.2 . 1 . . . . . 1 ASP N . 28077 1 6 . 1 . 1 18 18 GLU H H 1 8.430 0.02 . 1 . . . . . 2 GLU H . 28077 1 7 . 1 . 1 18 18 GLU C C 13 176.54 0.2 . 1 . . . . . 2 GLU C . 28077 1 8 . 1 . 1 18 18 GLU CA C 13 56.58 0.2 . 1 . . . . . 2 GLU CA . 28077 1 9 . 1 . 1 18 18 GLU CB C 13 30.02 0.2 . 1 . . . . . 2 GLU CB . 28077 1 10 . 1 . 1 18 18 GLU N N 15 122.06 0.2 . 1 . . . . . 2 GLU N . 28077 1 11 . 1 . 1 19 19 ARG H H 1 8.370 0.02 . 1 . . . . . 3 ARG H . 28077 1 12 . 1 . 1 19 19 ARG C C 13 176.40 0.2 . 1 . . . . . 3 ARG C . 28077 1 13 . 1 . 1 19 19 ARG CA C 13 56.30 0.2 . 1 . . . . . 3 ARG CA . 28077 1 14 . 1 . 1 19 19 ARG CB C 13 30.43 0.2 . 1 . . . . . 3 ARG CB . 28077 1 15 . 1 . 1 19 19 ARG N N 15 121.72 0.2 . 1 . . . . . 3 ARG N . 28077 1 16 . 1 . 1 20 20 VAL H H 1 8.109 0.02 . 1 . . . . . 4 VAL H . 28077 1 17 . 1 . 1 20 20 VAL CA C 13 59.73 0.2 . 1 . . . . . 4 VAL CA . 28077 1 18 . 1 . 1 20 20 VAL CB C 13 32.40 0.2 . 1 . . . . . 4 VAL CB . 28077 1 19 . 1 . 1 20 20 VAL N N 15 121.66 0.2 . 1 . . . . . 4 VAL N . 28077 1 20 . 1 . 1 21 21 PRO C C 13 177.13 0.2 . 1 . . . . . 5 PRO C . 28077 1 21 . 1 . 1 21 21 PRO CA C 13 62.82 0.2 . 1 . . . . . 5 PRO CA . 28077 1 22 . 1 . 1 21 21 PRO CB C 13 32.08 0.2 . 1 . . . . . 5 PRO CB . 28077 1 23 . 1 . 1 22 22 ARG H H 1 8.677 0.02 . 1 . . . . . 6 ARG H . 28077 1 24 . 1 . 1 22 22 ARG C C 13 178.41 0.2 . 1 . . . . . 6 ARG C . 28077 1 25 . 1 . 1 22 22 ARG CA C 13 54.81 0.2 . 1 . . . . . 6 ARG CA . 28077 1 26 . 1 . 1 22 22 ARG CB C 13 28.22 0.2 . 1 . . . . . 6 ARG CB . 28077 1 27 . 1 . 1 22 22 ARG N N 15 124.04 0.2 . 1 . . . . . 6 ARG N . 28077 1 28 . 1 . 1 23 23 THR H H 1 8.064 0.02 . 1 . . . . . 7 THR H . 28077 1 29 . 1 . 1 23 23 THR C C 13 176.22 0.2 . 1 . . . . . 7 THR C . 28077 1 30 . 1 . 1 23 23 THR CA C 13 63.25 0.2 . 1 . . . . . 7 THR CA . 28077 1 31 . 1 . 1 23 23 THR CB C 13 69.11 0.2 . 1 . . . . . 7 THR CB . 28077 1 32 . 1 . 1 23 23 THR N N 15 112.60 0.2 . 1 . . . . . 7 THR N . 28077 1 33 . 1 . 1 24 24 LEU H H 1 8.338 0.02 . 1 . . . . . 8 LEU H . 28077 1 34 . 1 . 1 24 24 LEU C C 13 174.93 0.2 . 1 . . . . . 8 LEU C . 28077 1 35 . 1 . 1 24 24 LEU CA C 13 52.51 0.2 . 1 . . . . . 8 LEU CA . 28077 1 36 . 1 . 1 24 24 LEU CB C 13 40.14 0.2 . 1 . . . . . 8 LEU CB . 28077 1 37 . 1 . 1 24 24 LEU N N 15 117.57 0.2 . 1 . . . . . 8 LEU N . 28077 1 38 . 1 . 1 25 25 ALA H H 1 7.032 0.02 . 1 . . . . . 9 ALA H . 28077 1 39 . 1 . 1 25 25 ALA C C 13 179.05 0.2 . 1 . . . . . 9 ALA C . 28077 1 40 . 1 . 1 25 25 ALA CA C 13 53.69 0.2 . 1 . . . . . 9 ALA CA . 28077 1 41 . 1 . 1 25 25 ALA CB C 13 18.33 0.2 . 1 . . . . . 9 ALA CB . 28077 1 42 . 1 . 1 25 25 ALA N N 15 120.75 0.2 . 1 . . . . . 9 ALA N . 28077 1 43 . 1 . 1 26 26 GLY H H 1 8.262 0.02 . 1 . . . . . 10 GLY H . 28077 1 44 . 1 . 1 26 26 GLY C C 13 174.52 0.2 . 1 . . . . . 10 GLY C . 28077 1 45 . 1 . 1 26 26 GLY CA C 13 45.61 0.2 . 1 . . . . . 10 GLY CA . 28077 1 46 . 1 . 1 26 26 GLY N N 15 110.87 0.2 . 1 . . . . . 10 GLY N . 28077 1 47 . 1 . 1 27 27 LEU H H 1 8.309 0.02 . 1 . . . . . 11 LEU H . 28077 1 48 . 1 . 1 27 27 LEU C C 13 176.65 0.2 . 1 . . . . . 11 LEU C . 28077 1 49 . 1 . 1 27 27 LEU CA C 13 53.81 0.2 . 1 . . . . . 11 LEU CA . 28077 1 50 . 1 . 1 27 27 LEU CB C 13 44.20 0.2 . 1 . . . . . 11 LEU CB . 28077 1 51 . 1 . 1 27 27 LEU N N 15 120.11 0.2 . 1 . . . . . 11 LEU N . 28077 1 52 . 1 . 1 28 28 THR H H 1 9.712 0.02 . 1 . . . . . 12 THR H . 28077 1 53 . 1 . 1 28 28 THR C C 13 174.23 0.2 . 1 . . . . . 12 THR C . 28077 1 54 . 1 . 1 28 28 THR CA C 13 62.59 0.2 . 1 . . . . . 12 THR CA . 28077 1 55 . 1 . 1 28 28 THR CB C 13 69.57 0.2 . 1 . . . . . 12 THR CB . 28077 1 56 . 1 . 1 28 28 THR N N 15 119.97 0.2 . 1 . . . . . 12 THR N . 28077 1 57 . 1 . 1 29 29 ILE H H 1 9.298 0.02 . 1 . . . . . 13 ILE H . 28077 1 58 . 1 . 1 29 29 ILE C C 13 174.35 0.2 . 1 . . . . . 13 ILE C . 28077 1 59 . 1 . 1 29 29 ILE CA C 13 58.88 0.2 . 1 . . . . . 13 ILE CA . 28077 1 60 . 1 . 1 29 29 ILE CB C 13 41.88 0.2 . 1 . . . . . 13 ILE CB . 28077 1 61 . 1 . 1 29 29 ILE N N 15 128.73 0.2 . 1 . . . . . 13 ILE N . 28077 1 62 . 1 . 1 30 30 VAL H H 1 8.110 0.02 . 1 . . . . . 14 VAL H . 28077 1 63 . 1 . 1 30 30 VAL C C 13 174.07 0.2 . 1 . . . . . 14 VAL C . 28077 1 64 . 1 . 1 30 30 VAL CA C 13 60.14 0.2 . 1 . . . . . 14 VAL CA . 28077 1 65 . 1 . 1 30 30 VAL CB C 13 34.48 0.2 . 1 . . . . . 14 VAL CB . 28077 1 66 . 1 . 1 30 30 VAL N N 15 126.72 0.2 . 1 . . . . . 14 VAL N . 28077 1 67 . 1 . 1 31 31 VAL H H 1 8.840 0.02 . 1 . . . . . 15 VAL H . 28077 1 68 . 1 . 1 31 31 VAL C C 13 175.09 0.2 . 1 . . . . . 15 VAL C . 28077 1 69 . 1 . 1 31 31 VAL CA C 13 61.07 0.2 . 1 . . . . . 15 VAL CA . 28077 1 70 . 1 . 1 31 31 VAL CB C 13 32.15 0.2 . 1 . . . . . 15 VAL CB . 28077 1 71 . 1 . 1 31 31 VAL N N 15 128.24 0.2 . 1 . . . . . 15 VAL N . 28077 1 72 . 1 . 1 32 32 THR H H 1 9.032 0.02 . 1 . . . . . 16 THR H . 28077 1 73 . 1 . 1 32 32 THR C C 13 172.46 0.2 . 1 . . . . . 16 THR C . 28077 1 74 . 1 . 1 32 32 THR CA C 13 60.09 0.2 . 1 . . . . . 16 THR CA . 28077 1 75 . 1 . 1 32 32 THR CB C 13 70.19 0.2 . 1 . . . . . 16 THR CB . 28077 1 76 . 1 . 1 32 32 THR N N 15 121.06 0.2 . 1 . . . . . 16 THR N . 28077 1 77 . 1 . 1 33 33 GLY H H 1 8.234 0.02 . 1 . . . . . 17 GLY H . 28077 1 78 . 1 . 1 33 33 GLY C C 13 172.19 0.2 . 1 . . . . . 17 GLY C . 28077 1 79 . 1 . 1 33 33 GLY CA C 13 44.48 0.2 . 1 . . . . . 17 GLY CA . 28077 1 80 . 1 . 1 33 33 GLY N N 15 112.29 0.2 . 1 . . . . . 17 GLY N . 28077 1 81 . 1 . 1 34 34 SER H H 1 8.753 0.02 . 1 . . . . . 18 SER H . 28077 1 82 . 1 . 1 34 34 SER C C 13 174.17 0.2 . 1 . . . . . 18 SER C . 28077 1 83 . 1 . 1 34 34 SER CA C 13 57.71 0.2 . 1 . . . . . 18 SER CA . 28077 1 84 . 1 . 1 34 34 SER CB C 13 64.02 0.2 . 1 . . . . . 18 SER CB . 28077 1 85 . 1 . 1 34 34 SER N N 15 113.77 0.2 . 1 . . . . . 18 SER N . 28077 1 86 . 1 . 1 35 35 LEU H H 1 9.143 0.02 . 1 . . . . . 19 LEU H . 28077 1 87 . 1 . 1 35 35 LEU C C 13 176.53 0.2 . 1 . . . . . 19 LEU C . 28077 1 88 . 1 . 1 35 35 LEU CA C 13 53.58 0.2 . 1 . . . . . 19 LEU CA . 28077 1 89 . 1 . 1 35 35 LEU CB C 13 42.11 0.2 . 1 . . . . . 19 LEU CB . 28077 1 90 . 1 . 1 35 35 LEU N N 15 127.91 0.2 . 1 . . . . . 19 LEU N . 28077 1 91 . 1 . 1 36 36 THR H H 1 10.304 0.02 . 1 . . . . . 20 THR H . 28077 1 92 . 1 . 1 36 36 THR C C 13 177.34 0.2 . 1 . . . . . 20 THR C . 28077 1 93 . 1 . 1 36 36 THR CA C 13 65.06 0.2 . 1 . . . . . 20 THR CA . 28077 1 94 . 1 . 1 36 36 THR CB C 13 69.11 0.2 . 1 . . . . . 20 THR CB . 28077 1 95 . 1 . 1 36 36 THR N N 15 119.6 0.2 . 1 . . . . . 20 THR N . 28077 1 96 . 1 . 1 37 37 GLY H H 1 10.48 0.02 . 1 . . . . . 21 GLY H . 28077 1 97 . 1 . 1 37 37 GLY C C 13 173.24 0.2 . 1 . . . . . 21 GLY C . 28077 1 98 . 1 . 1 37 37 GLY CA C 13 44.57 0.2 . 1 . . . . . 21 GLY CA . 28077 1 99 . 1 . 1 37 37 GLY N N 15 111.63 0.2 . 1 . . . . . 21 GLY N . 28077 1 100 . 1 . 1 38 38 PHE H H 1 6.910 0.02 . 1 . . . . . 22 PHE H . 28077 1 101 . 1 . 1 38 38 PHE C C 13 175.44 0.2 . 1 . . . . . 22 PHE C . 28077 1 102 . 1 . 1 38 38 PHE CA C 13 56.56 0.2 . 1 . . . . . 22 PHE CA . 28077 1 103 . 1 . 1 38 38 PHE CB C 13 43.93 0.2 . 1 . . . . . 22 PHE CB . 28077 1 104 . 1 . 1 38 38 PHE N N 15 115.07 0.2 . 1 . . . . . 22 PHE N . 28077 1 105 . 1 . 1 39 39 SER H H 1 9.380 0.02 . 1 . . . . . 23 SER H . 28077 1 106 . 1 . 1 39 39 SER CA C 13 57.39 0.2 . 1 . . . . . 23 SER CA . 28077 1 107 . 1 . 1 39 39 SER CB C 13 64.63 0.2 . 1 . . . . . 23 SER CB . 28077 1 108 . 1 . 1 39 39 SER N N 15 119.47 0.2 . 1 . . . . . 23 SER N . 28077 1 109 . 1 . 1 40 40 ARG C C 13 179.00 0.2 . 1 . . . . . 24 ARG C . 28077 1 110 . 1 . 1 40 40 ARG CA C 13 59.47 0.2 . 1 . . . . . 24 ARG CA . 28077 1 111 . 1 . 1 40 40 ARG CB C 13 28.84 0.2 . 1 . . . . . 24 ARG CB . 28077 1 112 . 1 . 1 41 41 ASP H H 1 8.448 0.02 . 1 . . . . . 25 ASP H . 28077 1 113 . 1 . 1 41 41 ASP C C 13 178.42 0.2 . 1 . . . . . 25 ASP C . 28077 1 114 . 1 . 1 41 41 ASP CA C 13 57.19 0.2 . 1 . . . . . 25 ASP CA . 28077 1 115 . 1 . 1 41 41 ASP CB C 13 40.28 0.2 . 1 . . . . . 25 ASP CB . 28077 1 116 . 1 . 1 41 41 ASP N N 15 118.01 0.2 . 1 . . . . . 25 ASP N . 28077 1 117 . 1 . 1 42 42 ASP H H 1 8.340 0.02 . 1 . . . . . 26 ASP H . 28077 1 118 . 1 . 1 42 42 ASP C C 13 179.84 0.2 . 1 . . . . . 26 ASP C . 28077 1 119 . 1 . 1 42 42 ASP CA C 13 56.93 0.2 . 1 . . . . . 26 ASP CA . 28077 1 120 . 1 . 1 42 42 ASP CB C 13 40.70 0.2 . 1 . . . . . 26 ASP CB . 28077 1 121 . 1 . 1 42 42 ASP N N 15 121.29 0.2 . 1 . . . . . 26 ASP N . 28077 1 122 . 1 . 1 43 43 ALA H H 1 8.635 0.02 . 1 . . . . . 27 ALA H . 28077 1 123 . 1 . 1 43 43 ALA C C 13 178.30 0.2 . 1 . . . . . 27 ALA C . 28077 1 124 . 1 . 1 43 43 ALA CA C 13 53.41 0.2 . 1 . . . . . 27 ALA CA . 28077 1 125 . 1 . 1 43 43 ALA CB C 13 17.65 0.2 . 1 . . . . . 27 ALA CB . 28077 1 126 . 1 . 1 43 43 ALA N N 15 123.37 0.2 . 1 . . . . . 27 ALA N . 28077 1 127 . 1 . 1 44 44 LYS H H 1 7.730 0.02 . 1 . . . . . 28 LYS H . 28077 1 128 . 1 . 1 44 44 LYS C C 13 178.25 0.2 . 1 . . . . . 28 LYS C . 28077 1 129 . 1 . 1 44 44 LYS CA C 13 60.47 0.2 . 1 . . . . . 28 LYS CA . 28077 1 130 . 1 . 1 44 44 LYS CB C 13 31.78 0.2 . 1 . . . . . 28 LYS CB . 28077 1 131 . 1 . 1 44 44 LYS N N 15 116.62 0.2 . 1 . . . . . 28 LYS N . 28077 1 132 . 1 . 1 45 45 GLU H H 1 8.388 0.02 . 1 . . . . . 29 GLU H . 28077 1 133 . 1 . 1 45 45 GLU C C 13 178.86 0.2 . 1 . . . . . 29 GLU C . 28077 1 134 . 1 . 1 45 45 GLU CA C 13 59.11 0.2 . 1 . . . . . 29 GLU CA . 28077 1 135 . 1 . 1 45 45 GLU CB C 13 29.16 0.2 . 1 . . . . . 29 GLU CB . 28077 1 136 . 1 . 1 45 45 GLU N N 15 117.84 0.2 . 1 . . . . . 29 GLU N . 28077 1 137 . 1 . 1 46 46 ALA H H 1 8.092 0.02 . 1 . . . . . 30 ALA H . 28077 1 138 . 1 . 1 46 46 ALA C C 13 179.99 0.2 . 1 . . . . . 30 ALA C . 28077 1 139 . 1 . 1 46 46 ALA CA C 13 54.58 0.2 . 1 . . . . . 30 ALA CA . 28077 1 140 . 1 . 1 46 46 ALA CB C 13 17.87 0.2 . 1 . . . . . 30 ALA CB . 28077 1 141 . 1 . 1 46 46 ALA N N 15 121.67 0.2 . 1 . . . . . 30 ALA N . 28077 1 142 . 1 . 1 47 47 ILE H H 1 7.618 0.02 . 1 . . . . . 31 ILE H . 28077 1 143 . 1 . 1 47 47 ILE C C 13 177.54 0.2 . 1 . . . . . 31 ILE C . 28077 1 144 . 1 . 1 47 47 ILE CA C 13 64.36 0.2 . 1 . . . . . 31 ILE CA . 28077 1 145 . 1 . 1 47 47 ILE CB C 13 38.68 0.2 . 1 . . . . . 31 ILE CB . 28077 1 146 . 1 . 1 47 47 ILE N N 15 117.52 0.2 . 1 . . . . . 31 ILE N . 28077 1 147 . 1 . 1 48 48 VAL H H 1 8.275 0.02 . 1 . . . . . 32 VAL H . 28077 1 148 . 1 . 1 48 48 VAL C C 13 181.29 0.2 . 1 . . . . . 32 VAL C . 28077 1 149 . 1 . 1 48 48 VAL CA C 13 65.12 0.2 . 1 . . . . . 32 VAL CA . 28077 1 150 . 1 . 1 48 48 VAL CB C 13 32.00 0.2 . 1 . . . . . 32 VAL CB . 28077 1 151 . 1 . 1 48 48 VAL N N 15 121.18 0.2 . 1 . . . . . 32 VAL N . 28077 1 152 . 1 . 1 49 49 ALA H H 1 8.779 0.02 . 1 . . . . . 33 ALA H . 28077 1 153 . 1 . 1 49 49 ALA C C 13 178.84 0.2 . 1 . . . . . 33 ALA C . 28077 1 154 . 1 . 1 49 49 ALA CA C 13 54.60 0.2 . 1 . . . . . 33 ALA CA . 28077 1 155 . 1 . 1 49 49 ALA CB C 13 18.38 0.2 . 1 . . . . . 33 ALA CB . 28077 1 156 . 1 . 1 49 49 ALA N N 15 124.18 0.2 . 1 . . . . . 33 ALA N . 28077 1 157 . 1 . 1 50 50 ARG H H 1 6.923 0.02 . 1 . . . . . 34 ARG H . 28077 1 158 . 1 . 1 50 50 ARG CA C 13 54.79 0.2 . 1 . . . . . 34 ARG CA . 28077 1 159 . 1 . 1 50 50 ARG CB C 13 30.00 0.2 . 1 . . . . . 34 ARG CB . 28077 1 160 . 1 . 1 50 50 ARG N N 15 112.84 0.2 . 1 . . . . . 34 ARG N . 28077 1 161 . 1 . 1 51 51 GLY C C 13 174.34 0.2 . 1 . . . . . 35 GLY C . 28077 1 162 . 1 . 1 51 51 GLY CA C 13 44.99 0.2 . 1 . . . . . 35 GLY CA . 28077 1 163 . 1 . 1 52 52 GLY H H 1 8.082 0.02 . 1 . . . . . 36 GLY H . 28077 1 164 . 1 . 1 52 52 GLY C C 13 171.90 0.2 . 1 . . . . . 36 GLY C . 28077 1 165 . 1 . 1 52 52 GLY CA C 13 44.47 0.2 . 1 . . . . . 36 GLY CA . 28077 1 166 . 1 . 1 52 52 GLY N N 15 108.57 0.2 . 1 . . . . . 36 GLY N . 28077 1 167 . 1 . 1 53 53 LYS H H 1 8.520 0.02 . 1 . . . . . 37 LYS H . 28077 1 168 . 1 . 1 53 53 LYS C C 13 174.55 0.2 . 1 . . . . . 37 LYS C . 28077 1 169 . 1 . 1 53 53 LYS CA C 13 54.77 0.2 . 1 . . . . . 37 LYS CA . 28077 1 170 . 1 . 1 53 53 LYS CB C 13 34.30 0.2 . 1 . . . . . 37 LYS CB . 28077 1 171 . 1 . 1 53 53 LYS N N 15 118.57 0.2 . 1 . . . . . 37 LYS N . 28077 1 172 . 1 . 1 54 54 ALA H H 1 8.583 0.02 . 1 . . . . . 38 ALA H . 28077 1 173 . 1 . 1 54 54 ALA C C 13 176.35 0.2 . 1 . . . . . 38 ALA C . 28077 1 174 . 1 . 1 54 54 ALA CA C 13 49.73 0.2 . 1 . . . . . 38 ALA CA . 28077 1 175 . 1 . 1 54 54 ALA CB C 13 18.99 0.2 . 1 . . . . . 38 ALA CB . 28077 1 176 . 1 . 1 54 54 ALA N N 15 128.80 0.2 . 1 . . . . . 38 ALA N . 28077 1 177 . 1 . 1 55 55 ALA H H 1 8.183 0.02 . 1 . . . . . 39 ALA H . 28077 1 178 . 1 . 1 55 55 ALA C C 13 177.01 0.2 . 1 . . . . . 39 ALA C . 28077 1 179 . 1 . 1 55 55 ALA CA C 13 50.70 0.2 . 1 . . . . . 39 ALA CA . 28077 1 180 . 1 . 1 55 55 ALA CB C 13 22.25 0.2 . 1 . . . . . 39 ALA CB . 28077 1 181 . 1 . 1 55 55 ALA N N 15 126.44 0.2 . 1 . . . . . 39 ALA N . 28077 1 182 . 1 . 1 56 56 GLY H H 1 7.946 0.02 . 1 . . . . . 40 GLY H . 28077 1 183 . 1 . 1 56 56 GLY C C 13 173.80 0.2 . 1 . . . . . 40 GLY C . 28077 1 184 . 1 . 1 56 56 GLY CA C 13 45.92 0.2 . 1 . . . . . 40 GLY CA . 28077 1 185 . 1 . 1 56 56 GLY N N 15 114.66 0.2 . 1 . . . . . 40 GLY N . 28077 1 186 . 1 . 1 57 57 SER H H 1 7.415 0.02 . 1 . . . . . 41 SER H . 28077 1 187 . 1 . 1 57 57 SER CA C 13 56.34 0.2 . 1 . . . . . 41 SER CA . 28077 1 188 . 1 . 1 57 57 SER CB C 13 64.94 0.2 . 1 . . . . . 41 SER CB . 28077 1 189 . 1 . 1 57 57 SER N N 15 112.83 0.2 . 1 . . . . . 41 SER N . 28077 1 190 . 1 . 1 58 58 VAL C C 13 174.37 0.2 . 1 . . . . . 42 VAL C . 28077 1 191 . 1 . 1 58 58 VAL CA C 13 62.10 0.2 . 1 . . . . . 42 VAL CA . 28077 1 192 . 1 . 1 58 58 VAL CB C 13 32.32 0.2 . 1 . . . . . 42 VAL CB . 28077 1 193 . 1 . 1 59 59 SER H H 1 9.354 0.02 . 1 . . . . . 43 SER H . 28077 1 194 . 1 . 1 59 59 SER CA C 13 56.84 0.2 . 1 . . . . . 43 SER CA . 28077 1 195 . 1 . 1 59 59 SER CB C 13 67.24 0.2 . 1 . . . . . 43 SER CB . 28077 1 196 . 1 . 1 59 59 SER N N 15 124.15 0.2 . 1 . . . . . 43 SER N . 28077 1 197 . 1 . 1 60 60 LYS C C 13 176.37 0.2 . 1 . . . . . 44 LYS C . 28077 1 198 . 1 . 1 60 60 LYS CA C 13 56.24 0.2 . 1 . . . . . 44 LYS CA . 28077 1 199 . 1 . 1 60 60 LYS CB C 13 30.39 0.2 . 1 . . . . . 44 LYS CB . 28077 1 200 . 1 . 1 61 61 LYS H H 1 8.187 0.02 . 1 . . . . . 45 LYS H . 28077 1 201 . 1 . 1 61 61 LYS C C 13 176.63 0.2 . 1 . . . . . 45 LYS C . 28077 1 202 . 1 . 1 61 61 LYS CA C 13 59.58 0.2 . 1 . . . . . 45 LYS CA . 28077 1 203 . 1 . 1 61 61 LYS CB C 13 32.47 0.2 . 1 . . . . . 45 LYS CB . 28077 1 204 . 1 . 1 61 61 LYS N N 15 122.07 0.2 . 1 . . . . . 45 LYS N . 28077 1 205 . 1 . 1 62 62 THR H H 1 7.689 0.02 . 1 . . . . . 46 THR H . 28077 1 206 . 1 . 1 62 62 THR C C 13 172.89 0.2 . 1 . . . . . 46 THR C . 28077 1 207 . 1 . 1 62 62 THR CA C 13 65.05 0.2 . 1 . . . . . 46 THR CA . 28077 1 208 . 1 . 1 62 62 THR CB C 13 68.47 0.2 . 1 . . . . . 46 THR CB . 28077 1 209 . 1 . 1 62 62 THR N N 15 118.27 0.2 . 1 . . . . . 46 THR N . 28077 1 210 . 1 . 1 63 63 ASN H H 1 8.869 0.02 . 1 . . . . . 47 ASN H . 28077 1 211 . 1 . 1 63 63 ASN C C 13 173.57 0.2 . 1 . . . . . 47 ASN C . 28077 1 212 . 1 . 1 63 63 ASN CA C 13 57.20 0.2 . 1 . . . . . 47 ASN CA . 28077 1 213 . 1 . 1 63 63 ASN CB C 13 41.5 0.2 . 1 . . . . . 47 ASN CB . 28077 1 214 . 1 . 1 63 63 ASN N N 15 122.88 0.2 . 1 . . . . . 47 ASN N . 28077 1 215 . 1 . 1 64 64 TYR H H 1 7.255 0.02 . 1 . . . . . 48 TYR H . 28077 1 216 . 1 . 1 64 64 TYR C C 13 174.02 0.2 . 1 . . . . . 48 TYR C . 28077 1 217 . 1 . 1 64 64 TYR CA C 13 57.24 0.2 . 1 . . . . . 48 TYR CA . 28077 1 218 . 1 . 1 64 64 TYR CB C 13 44.24 0.2 . 1 . . . . . 48 TYR CB . 28077 1 219 . 1 . 1 64 64 TYR N N 15 109.43 0.2 . 1 . . . . . 48 TYR N . 28077 1 220 . 1 . 1 65 65 VAL H H 1 8.747 0.02 . 1 . . . . . 49 VAL H . 28077 1 221 . 1 . 1 65 65 VAL C C 13 174.07 0.2 . 1 . . . . . 49 VAL C . 28077 1 222 . 1 . 1 65 65 VAL CA C 13 60.17 0.2 . 1 . . . . . 49 VAL CA . 28077 1 223 . 1 . 1 65 65 VAL CB C 13 33.86 0.2 . 1 . . . . . 49 VAL CB . 28077 1 224 . 1 . 1 65 65 VAL N N 15 121.88 0.2 . 1 . . . . . 49 VAL N . 28077 1 225 . 1 . 1 66 66 VAL H H 1 9.133 0.02 . 1 . . . . . 50 VAL H . 28077 1 226 . 1 . 1 66 66 VAL C C 13 173.39 0.2 . 1 . . . . . 50 VAL C . 28077 1 227 . 1 . 1 66 66 VAL CA C 13 60.56 0.2 . 1 . . . . . 50 VAL CA . 28077 1 228 . 1 . 1 66 66 VAL CB C 13 32.46 0.2 . 1 . . . . . 50 VAL CB . 28077 1 229 . 1 . 1 66 66 VAL N N 15 128.20 0.2 . 1 . . . . . 50 VAL N . 28077 1 230 . 1 . 1 67 67 ALA H H 1 8.938 0.02 . 1 . . . . . 51 ALA H . 28077 1 231 . 1 . 1 67 67 ALA C C 13 176.94 0.2 . 1 . . . . . 51 ALA C . 28077 1 232 . 1 . 1 67 67 ALA CA C 13 49.97 0.2 . 1 . . . . . 51 ALA CA . 28077 1 233 . 1 . 1 67 67 ALA CB C 13 21.16 0.2 . 1 . . . . . 51 ALA CB . 28077 1 234 . 1 . 1 67 67 ALA N N 15 130.09 0.2 . 1 . . . . . 51 ALA N . 28077 1 235 . 1 . 1 68 68 GLY H H 1 8.498 0.02 . 1 . . . . . 52 GLY H . 28077 1 236 . 1 . 1 68 68 GLY C C 13 173.05 0.2 . 1 . . . . . 52 GLY C . 28077 1 237 . 1 . 1 68 68 GLY CA C 13 43.38 0.2 . 1 . . . . . 52 GLY CA . 28077 1 238 . 1 . 1 68 68 GLY N N 15 110.01 0.2 . 1 . . . . . 52 GLY N . 28077 1 239 . 1 . 1 69 69 ASP H H 1 8.573 0.02 . 1 . . . . . 53 ASP H . 28077 1 240 . 1 . 1 69 69 ASP C C 13 176.84 0.2 . 1 . . . . . 53 ASP C . 28077 1 241 . 1 . 1 69 69 ASP CA C 13 55.14 0.2 . 1 . . . . . 53 ASP CA . 28077 1 242 . 1 . 1 69 69 ASP CB C 13 42.04 0.2 . 1 . . . . . 53 ASP CB . 28077 1 243 . 1 . 1 69 69 ASP N N 15 121.05 0.2 . 1 . . . . . 53 ASP N . 28077 1 244 . 1 . 1 70 70 SER H H 1 8.960 0.02 . 1 . . . . . 54 SER H . 28077 1 245 . 1 . 1 70 70 SER CA C 13 57.71 0.2 . 1 . . . . . 54 SER CA . 28077 1 246 . 1 . 1 70 70 SER CB C 13 61.78 0.2 . 1 . . . . . 54 SER CB . 28077 1 247 . 1 . 1 70 70 SER N N 15 114.57 0.2 . 1 . . . . . 54 SER N . 28077 1 248 . 1 . 1 74 74 LYS C C 13 177.99 0.2 . 1 . . . . . 58 LYS C . 28077 1 249 . 1 . 1 75 75 TYR H H 1 7.587 0.02 . 1 . . . . . 59 TYR H . 28077 1 250 . 1 . 1 75 75 TYR C C 13 175.76 0.2 . 1 . . . . . 59 TYR C . 28077 1 251 . 1 . 1 75 75 TYR CA C 13 60.67 0.2 . 1 . . . . . 59 TYR CA . 28077 1 252 . 1 . 1 75 75 TYR CB C 13 38.94 0.2 . 1 . . . . . 59 TYR CB . 28077 1 253 . 1 . 1 75 75 TYR N N 15 118.24 0.2 . 1 . . . . . 59 TYR N . 28077 1 254 . 1 . 1 76 76 ASP H H 1 7.353 0.02 . 1 . . . . . 60 ASP H . 28077 1 255 . 1 . 1 76 76 ASP C C 13 178.78 0.2 . 1 . . . . . 60 ASP C . 28077 1 256 . 1 . 1 76 76 ASP CA C 13 56.83 0.2 . 1 . . . . . 60 ASP CA . 28077 1 257 . 1 . 1 76 76 ASP CB C 13 40.11 0.2 . 1 . . . . . 60 ASP CB . 28077 1 258 . 1 . 1 76 76 ASP N N 15 118.97 0.2 . 1 . . . . . 60 ASP N . 28077 1 259 . 1 . 1 77 77 LYS H H 1 8.285 0.02 . 1 . . . . . 61 LYS H . 28077 1 260 . 1 . 1 77 77 LYS C C 13 177.95 0.2 . 1 . . . . . 61 LYS C . 28077 1 261 . 1 . 1 77 77 LYS CA C 13 57.65 0.2 . 1 . . . . . 61 LYS CA . 28077 1 262 . 1 . 1 77 77 LYS CB C 13 31.49 0.2 . 1 . . . . . 61 LYS CB . 28077 1 263 . 1 . 1 77 77 LYS N N 15 120.38 0.2 . 1 . . . . . 61 LYS N . 28077 1 264 . 1 . 1 78 78 ALA H H 1 7.837 0.02 . 1 . . . . . 62 ALA H . 28077 1 265 . 1 . 1 78 78 ALA C C 13 178.92 0.2 . 1 . . . . . 62 ALA C . 28077 1 266 . 1 . 1 78 78 ALA CA C 13 55.27 0.2 . 1 . . . . . 62 ALA CA . 28077 1 267 . 1 . 1 78 78 ALA CB C 13 17.92 0.2 . 1 . . . . . 62 ALA CB . 28077 1 268 . 1 . 1 78 78 ALA N N 15 120.93 0.2 . 1 . . . . . 62 ALA N . 28077 1 269 . 1 . 1 79 79 ALA H H 1 7.993 0.02 . 1 . . . . . 63 ALA H . 28077 1 270 . 1 . 1 79 79 ALA C C 13 181.10 0.2 . 1 . . . . . 63 ALA C . 28077 1 271 . 1 . 1 79 79 ALA CA C 13 54.50 0.2 . 1 . . . . . 63 ALA CA . 28077 1 272 . 1 . 1 79 79 ALA CB C 13 17.41 0.2 . 1 . . . . . 63 ALA CB . 28077 1 273 . 1 . 1 79 79 ALA N N 15 119.43 0.2 . 1 . . . . . 63 ALA N . 28077 1 274 . 1 . 1 80 80 GLU H H 1 8.063 0.02 . 1 . . . . . 64 GLU H . 28077 1 275 . 1 . 1 80 80 GLU C C 13 178.45 0.2 . 1 . . . . . 64 GLU C . 28077 1 276 . 1 . 1 80 80 GLU CA C 13 58.73 0.2 . 1 . . . . . 64 GLU CA . 28077 1 277 . 1 . 1 80 80 GLU CB C 13 29.72 0.2 . 1 . . . . . 64 GLU CB . 28077 1 278 . 1 . 1 80 80 GLU N N 15 119.73 0.2 . 1 . . . . . 64 GLU N . 28077 1 279 . 1 . 1 81 81 LEU H H 1 7.856 0.02 . 1 . . . . . 65 LEU H . 28077 1 280 . 1 . 1 81 81 LEU C C 13 177.33 0.2 . 1 . . . . . 65 LEU C . 28077 1 281 . 1 . 1 81 81 LEU CA C 13 54.93 0.2 . 1 . . . . . 65 LEU CA . 28077 1 282 . 1 . 1 81 81 LEU CB C 13 43.33 0.2 . 1 . . . . . 65 LEU CB . 28077 1 283 . 1 . 1 81 81 LEU N N 15 116.64 0.2 . 1 . . . . . 65 LEU N . 28077 1 284 . 1 . 1 82 82 GLY H H 1 7.854 0.02 . 1 . . . . . 66 GLY H . 28077 1 285 . 1 . 1 82 82 GLY C C 13 174.83 0.2 . 1 . . . . . 66 GLY C . 28077 1 286 . 1 . 1 82 82 GLY CA C 13 45.94 0.2 . 1 . . . . . 66 GLY CA . 28077 1 287 . 1 . 1 82 82 GLY N N 15 109.05 0.2 . 1 . . . . . 66 GLY N . 28077 1 288 . 1 . 1 83 83 VAL H H 1 8.045 0.02 . 1 . . . . . 67 VAL H . 28077 1 289 . 1 . 1 83 83 VAL CA C 13 59.73 0.2 . 1 . . . . . 67 VAL CA . 28077 1 290 . 1 . 1 83 83 VAL CB C 13 33.26 0.2 . 1 . . . . . 67 VAL CB . 28077 1 291 . 1 . 1 83 83 VAL N N 15 124.43 0.2 . 1 . . . . . 67 VAL N . 28077 1 292 . 1 . 1 84 84 PRO C C 13 174.97 0.2 . 1 . . . . . 68 PRO C . 28077 1 293 . 1 . 1 84 84 PRO CA C 13 63.72 0.2 . 1 . . . . . 68 PRO CA . 28077 1 294 . 1 . 1 84 84 PRO CB C 13 32.46 0.2 . 1 . . . . . 68 PRO CB . 28077 1 295 . 1 . 1 85 85 ILE H H 1 8.093 0.02 . 1 . . . . . 69 ILE H . 28077 1 296 . 1 . 1 85 85 ILE C C 13 176.92 0.2 . 1 . . . . . 69 ILE C . 28077 1 297 . 1 . 1 85 85 ILE CA C 13 59.49 0.2 . 1 . . . . . 69 ILE CA . 28077 1 298 . 1 . 1 85 85 ILE CB C 13 40.11 0.2 . 1 . . . . . 69 ILE CB . 28077 1 299 . 1 . 1 85 85 ILE N N 15 122.46 0.2 . 1 . . . . . 69 ILE N . 28077 1 300 . 1 . 1 86 86 LEU H H 1 9.634 0.02 . 1 . . . . . 70 LEU H . 28077 1 301 . 1 . 1 86 86 LEU C C 13 176.24 0.2 . 1 . . . . . 70 LEU C . 28077 1 302 . 1 . 1 86 86 LEU CA C 13 52.72 0.2 . 1 . . . . . 70 LEU CA . 28077 1 303 . 1 . 1 86 86 LEU CB C 13 45.26 0.2 . 1 . . . . . 70 LEU CB . 28077 1 304 . 1 . 1 86 86 LEU N N 15 128.63 0.2 . 1 . . . . . 70 LEU N . 28077 1 305 . 1 . 1 87 87 ASP H H 1 7.955 0.02 . 1 . . . . . 71 ASP H . 28077 1 306 . 1 . 1 87 87 ASP C C 13 176.40 0.2 . 1 . . . . . 71 ASP C . 28077 1 307 . 1 . 1 87 87 ASP CA C 13 51.07 0.2 . 1 . . . . . 71 ASP CA . 28077 1 308 . 1 . 1 87 87 ASP CB C 13 41.06 0.2 . 1 . . . . . 71 ASP CB . 28077 1 309 . 1 . 1 87 87 ASP N N 15 119.23 0.2 . 1 . . . . . 71 ASP N . 28077 1 310 . 1 . 1 88 88 GLU H H 1 8.926 0.02 . 1 . . . . . 72 GLU H . 28077 1 311 . 1 . 1 88 88 GLU C C 13 178.27 0.2 . 1 . . . . . 72 GLU C . 28077 1 312 . 1 . 1 88 88 GLU CA C 13 61.37 0.2 . 1 . . . . . 72 GLU CA . 28077 1 313 . 1 . 1 88 88 GLU CB C 13 29.10 0.2 . 1 . . . . . 72 GLU CB . 28077 1 314 . 1 . 1 88 88 GLU N N 15 120.25 0.2 . 1 . . . . . 72 GLU N . 28077 1 315 . 1 . 1 89 89 ASP H H 1 8.322 0.02 . 1 . . . . . 73 ASP H . 28077 1 316 . 1 . 1 89 89 ASP C C 13 179.16 0.2 . 1 . . . . . 73 ASP C . 28077 1 317 . 1 . 1 89 89 ASP CA C 13 57.76 0.2 . 1 . . . . . 73 ASP CA . 28077 1 318 . 1 . 1 89 89 ASP CB C 13 40.64 0.2 . 1 . . . . . 73 ASP CB . 28077 1 319 . 1 . 1 89 89 ASP N N 15 118.90 0.2 . 1 . . . . . 73 ASP N . 28077 1 320 . 1 . 1 90 90 GLY H H 1 8.824 0.02 . 1 . . . . . 74 GLY H . 28077 1 321 . 1 . 1 90 90 GLY C C 13 177.02 0.2 . 1 . . . . . 74 GLY C . 28077 1 322 . 1 . 1 90 90 GLY CA C 13 47.05 0.2 . 1 . . . . . 74 GLY CA . 28077 1 323 . 1 . 1 90 90 GLY N N 15 109.85 0.2 . 1 . . . . . 74 GLY N . 28077 1 324 . 1 . 1 91 91 PHE H H 1 9.096 0.02 . 1 . . . . . 75 PHE H . 28077 1 325 . 1 . 1 91 91 PHE C C 13 176.06 0.2 . 1 . . . . . 75 PHE C . 28077 1 326 . 1 . 1 91 91 PHE CA C 13 58.30 0.2 . 1 . . . . . 75 PHE CA . 28077 1 327 . 1 . 1 91 91 PHE CB C 13 39.14 0.2 . 1 . . . . . 75 PHE CB . 28077 1 328 . 1 . 1 91 91 PHE N N 15 124.83 0.2 . 1 . . . . . 75 PHE N . 28077 1 329 . 1 . 1 92 92 ARG H H 1 8.590 0.02 . 1 . . . . . 76 ARG H . 28077 1 330 . 1 . 1 92 92 ARG C C 13 179.95 0.2 . 1 . . . . . 76 ARG C . 28077 1 331 . 1 . 1 92 92 ARG CA C 13 60.60 0.2 . 1 . . . . . 76 ARG CA . 28077 1 332 . 1 . 1 92 92 ARG CB C 13 30.05 0.2 . 1 . . . . . 76 ARG CB . 28077 1 333 . 1 . 1 92 92 ARG N N 15 118.67 0.2 . 1 . . . . . 76 ARG N . 28077 1 334 . 1 . 1 93 93 ARG H H 1 7.933 0.02 . 1 . . . . . 77 ARG H . 28077 1 335 . 1 . 1 93 93 ARG C C 13 177.46 0.2 . 1 . . . . . 77 ARG C . 28077 1 336 . 1 . 1 93 93 ARG CA C 13 59.43 0.2 . 1 . . . . . 77 ARG CA . 28077 1 337 . 1 . 1 93 93 ARG CB C 13 29.80 0.2 . 1 . . . . . 77 ARG CB . 28077 1 338 . 1 . 1 93 93 ARG N N 15 119.11 0.2 . 1 . . . . . 77 ARG N . 28077 1 339 . 1 . 1 94 94 LEU H H 1 7.886 0.02 . 1 . . . . . 78 LEU H . 28077 1 340 . 1 . 1 94 94 LEU C C 13 179.08 0.2 . 1 . . . . . 78 LEU C . 28077 1 341 . 1 . 1 94 94 LEU CA C 13 57.72 0.2 . 1 . . . . . 78 LEU CA . 28077 1 342 . 1 . 1 94 94 LEU CB C 13 41.67 0.2 . 1 . . . . . 78 LEU CB . 28077 1 343 . 1 . 1 94 94 LEU N N 15 122.21 0.2 . 1 . . . . . 78 LEU N . 28077 1 344 . 1 . 1 95 95 LEU H H 1 8.091 0.02 . 1 . . . . . 79 LEU H . 28077 1 345 . 1 . 1 95 95 LEU C C 13 178.71 0.2 . 1 . . . . . 79 LEU C . 28077 1 346 . 1 . 1 95 95 LEU CA C 13 57.42 0.2 . 1 . . . . . 79 LEU CA . 28077 1 347 . 1 . 1 95 95 LEU CB C 13 41.86 0.2 . 1 . . . . . 79 LEU CB . 28077 1 348 . 1 . 1 95 95 LEU N N 15 115.56 0.2 . 1 . . . . . 79 LEU N . 28077 1 349 . 1 . 1 96 96 ALA H H 1 7.301 0.02 . 1 . . . . . 80 ALA H . 28077 1 350 . 1 . 1 96 96 ALA C C 13 179.04 0.2 . 1 . . . . . 80 ALA C . 28077 1 351 . 1 . 1 96 96 ALA CA C 13 54.34 0.2 . 1 . . . . . 80 ALA CA . 28077 1 352 . 1 . 1 96 96 ALA CB C 13 19.37 0.2 . 1 . . . . . 80 ALA CB . 28077 1 353 . 1 . 1 96 96 ALA N N 15 118.74 0.2 . 1 . . . . . 80 ALA N . 28077 1 354 . 1 . 1 97 97 ASP H H 1 8.542 0.02 . 1 . . . . . 81 ASP H . 28077 1 355 . 1 . 1 97 97 ASP C C 13 178.23 0.2 . 1 . . . . . 81 ASP C . 28077 1 356 . 1 . 1 97 97 ASP CA C 13 54.79 0.2 . 1 . . . . . 81 ASP CA . 28077 1 357 . 1 . 1 97 97 ASP CB C 13 42.80 0.2 . 1 . . . . . 81 ASP CB . 28077 1 358 . 1 . 1 97 97 ASP N N 15 114.84 0.2 . 1 . . . . . 81 ASP N . 28077 1 359 . 1 . 1 98 98 GLY H H 1 8.398 0.02 . 1 . . . . . 82 GLY H . 28077 1 360 . 1 . 1 98 98 GLY CA C 13 44.87 0.2 . 1 . . . . . 82 GLY CA . 28077 1 361 . 1 . 1 98 98 GLY N N 15 110.09 0.2 . 1 . . . . . 82 GLY N . 28077 1 362 . 1 . 1 103 103 THR C C 13 173.72 0.2 . 1 . . . . . 87 THR C . 28077 1 363 . 1 . 1 103 103 THR CA C 13 61.86 0.2 . 1 . . . . . 87 THR CA . 28077 1 364 . 1 . 1 103 103 THR CB C 13 69.65 0.2 . 1 . . . . . 87 THR CB . 28077 1 stop_ save_