data_51230 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51230 _Entry.Title ; CI2 backbone and methyl assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-15 _Entry.Accession_date 2021-12-15 _Entry.Last_release_date 2021-12-15 _Entry.Original_release_date 2021-12-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yulian Gavrilov . . . . 51230 2 Kaare Teilum . . . . 51230 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51230 heteronucl_NOEs 2 51230 heteronucl_T1_relaxation 2 51230 heteronucl_T2_relaxation 2 51230 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 241 51230 '15N chemical shifts' 63 51230 '1H chemical shifts' 207 51230 'T1 relaxation values' 118 51230 'T2 relaxation values' 118 51230 'heteronuclear NOE values' 118 51230 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 . . 2022-05-05 2021-12-15 update BMRB 'update entry citation' 51230 1 . . 2022-01-18 2021-12-15 original author 'original release' 51230 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51234 'CI2 I57V backbone and methyl assignment' 51230 BMRB 51235 'CI2 L49I backbone and methyl assignment' 51230 BMRB 51236 'CI2 L49I/I57V backbone and methyl assignment' 51230 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51230 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35019273 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Double Mutant of Chymotrypsin Inhibitor 2 Stabilized through Increased Conformational Entropy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 61 _Citation.Journal_issue 3 _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 160 _Citation.Page_last 170 _Citation.Year 2022 _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 Yulian Gavrilov . . . . 51230 1 2 Felix Kummerer . . . . 51230 1 3 Simone Orioli . . . . 51230 1 4 Andreas Prestel . . . . 51230 1 5 Kresten Lindorff-Larsen . . . . 51230 1 6 Kaare Teilum . . . . 51230 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51230 _Assembly.ID 1 _Assembly.Name CI2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 CI2 1 $entity_1 . . yes native no no . . . 51230 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51230 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKTEWPELVGKSVEEAKKVI LQDKPEAQIIVLPVGTIVTM EYRIDRVRLFVDKLDNIAQV PRVG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 7A1H . CI2 . . . . . . . . . . . . . . 51230 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 . MET . 51230 1 2 . LYS . 51230 1 3 . THR . 51230 1 4 . GLU . 51230 1 5 . TRP . 51230 1 6 . PRO . 51230 1 7 . GLU . 51230 1 8 . LEU . 51230 1 9 . VAL . 51230 1 10 . GLY . 51230 1 11 . LYS . 51230 1 12 . SER . 51230 1 13 . VAL . 51230 1 14 . GLU . 51230 1 15 . GLU . 51230 1 16 . ALA . 51230 1 17 . LYS . 51230 1 18 . LYS . 51230 1 19 . VAL . 51230 1 20 . ILE . 51230 1 21 . LEU . 51230 1 22 . GLN . 51230 1 23 . ASP . 51230 1 24 . LYS . 51230 1 25 . PRO . 51230 1 26 . GLU . 51230 1 27 . ALA . 51230 1 28 . GLN . 51230 1 29 . ILE . 51230 1 30 . ILE . 51230 1 31 . VAL . 51230 1 32 . LEU . 51230 1 33 . PRO . 51230 1 34 . VAL . 51230 1 35 . GLY . 51230 1 36 . THR . 51230 1 37 . ILE . 51230 1 38 . VAL . 51230 1 39 . THR . 51230 1 40 . MET . 51230 1 41 . GLU . 51230 1 42 . TYR . 51230 1 43 . ARG . 51230 1 44 . ILE . 51230 1 45 . ASP . 51230 1 46 . ARG . 51230 1 47 . VAL . 51230 1 48 . ARG . 51230 1 49 . LEU . 51230 1 50 . PHE . 51230 1 51 . VAL . 51230 1 52 . ASP . 51230 1 53 . LYS . 51230 1 54 . LEU . 51230 1 55 . ASP . 51230 1 56 . ASN . 51230 1 57 . ILE . 51230 1 58 . ALA . 51230 1 59 . GLN . 51230 1 60 . VAL . 51230 1 61 . PRO . 51230 1 62 . ARG . 51230 1 63 . VAL . 51230 1 64 . GLY . 51230 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 51230 1 . LYS 2 2 51230 1 . THR 3 3 51230 1 . GLU 4 4 51230 1 . TRP 5 5 51230 1 . PRO 6 6 51230 1 . GLU 7 7 51230 1 . LEU 8 8 51230 1 . VAL 9 9 51230 1 . GLY 10 10 51230 1 . LYS 11 11 51230 1 . SER 12 12 51230 1 . VAL 13 13 51230 1 . GLU 14 14 51230 1 . GLU 15 15 51230 1 . ALA 16 16 51230 1 . LYS 17 17 51230 1 . LYS 18 18 51230 1 . VAL 19 19 51230 1 . ILE 20 20 51230 1 . LEU 21 21 51230 1 . GLN 22 22 51230 1 . ASP 23 23 51230 1 . LYS 24 24 51230 1 . PRO 25 25 51230 1 . GLU 26 26 51230 1 . ALA 27 27 51230 1 . GLN 28 28 51230 1 . ILE 29 29 51230 1 . ILE 30 30 51230 1 . VAL 31 31 51230 1 . LEU 32 32 51230 1 . PRO 33 33 51230 1 . VAL 34 34 51230 1 . GLY 35 35 51230 1 . THR 36 36 51230 1 . ILE 37 37 51230 1 . VAL 38 38 51230 1 . THR 39 39 51230 1 . MET 40 40 51230 1 . GLU 41 41 51230 1 . TYR 42 42 51230 1 . ARG 43 43 51230 1 . ILE 44 44 51230 1 . ASP 45 45 51230 1 . ARG 46 46 51230 1 . VAL 47 47 51230 1 . ARG 48 48 51230 1 . LEU 49 49 51230 1 . PHE 50 50 51230 1 . VAL 51 51 51230 1 . ASP 52 52 51230 1 . LYS 53 53 51230 1 . LEU 54 54 51230 1 . ASP 55 55 51230 1 . ASN 56 56 51230 1 . ILE 57 57 51230 1 . ALA 58 58 51230 1 . GLN 59 59 51230 1 . VAL 60 60 51230 1 . PRO 61 61 51230 1 . ARG 62 62 51230 1 . VAL 63 63 51230 1 . GLY 64 64 51230 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51230 _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 . 4513 organism . 'Hordeum vulgare' Barley . . Eukaryota Viridiplantae Hordeum vulgare . . . . . . . . . . . . . 51230 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51230 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET_CI2 . . . 51230 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51230 _Sample.ID 1 _Sample.Name CN _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 CI2_wild-type '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 51230 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51230 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51230 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51230 _Sample.ID 2 _Sample.Name N _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 CI2_wild-type '[U-99% 15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 51230 2 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51230 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51230 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51230 _Sample.ID 3 _Sample.Name 10pctCN _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 CI2_wild-type '[U-10% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 51230 3 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51230 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51230 3 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 51230 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Std condition' _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' 50 . mM 51230 1 pH 6.25 . pH 51230 1 pressure 1 . atm 51230 1 temperature 298 . K 51230 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51230 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51230 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51230 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51230 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51230 _Software.ID 3 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51230 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51230 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51230 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 51230 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Agilent800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51230 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Bruker750 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51230 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name Bruker600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE IIIHD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51230 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 4 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 6 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 7 '2D 1H-13C HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 8 'T1/R1 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51230 1 9 'T1/R1 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51230 1 10 'T2/R2 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51230 1 11 'T2/R2 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51230 1 12 '1H-15N heteronoe' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51230 1 13 '1H-15N heteronoe' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51230 1 14 '3D H(CCO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 1 15 '3D (H)C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51230 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 51230 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Assignment _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 external indirect 0.251449530 . . . . . 51230 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51230 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 51230 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 51230 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CI2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51230 1 2 '3D HNCO' . . . 51230 1 3 '3D HNCA' . . . 51230 1 4 '3D HNCACO' . . . 51230 1 5 '3D HNCACB' . . . 51230 1 6 '3D CBCA(CO)NH' . . . 51230 1 14 '3D H(CCO)NH' . . . 51230 1 15 '3D (H)C(CO)NH' . . . 51230 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 51230 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 1 1 MET C C 13 171.558 0.1 . 1 . . . . . 1 MET C . 51230 1 2 . 1 . 1 1 1 MET CA C 13 54.999 0.1 . 1 . . . . . 1 MET CA . 51230 1 3 . 1 . 1 1 1 MET CB C 13 33.021 0.1 . 1 . . . . . 1 MET CB . 51230 1 4 . 1 . 1 2 2 LYS H H 1 8.777 0.01 . 1 . . . . . 2 LYS HN . 51230 1 5 . 1 . 1 2 2 LYS C C 13 175.318 0.1 . 1 . . . . . 2 LYS C . 51230 1 6 . 1 . 1 2 2 LYS CA C 13 56.615 0.1 . 1 . . . . . 2 LYS CA . 51230 1 7 . 1 . 1 2 2 LYS CB C 13 33.9 0.1 . 1 . . . . . 2 LYS CB . 51230 1 8 . 1 . 1 2 2 LYS N N 15 126.888 0.1 . 1 . . . . . 2 LYS N . 51230 1 9 . 1 . 1 3 3 THR H H 1 8.456 0.01 . 1 . . . . . 3 THR HN . 51230 1 10 . 1 . 1 3 3 THR HG21 H 1 1.073 0.01 . 1 . . . . . 3 THR MG . 51230 1 11 . 1 . 1 3 3 THR HG22 H 1 1.073 0.01 . 1 . . . . . 3 THR MG . 51230 1 12 . 1 . 1 3 3 THR HG23 H 1 1.073 0.01 . 1 . . . . . 3 THR MG . 51230 1 13 . 1 . 1 3 3 THR C C 13 173.041 0.1 . 1 . . . . . 3 THR C . 51230 1 14 . 1 . 1 3 3 THR CA C 13 61.041 0.1 . 1 . . . . . 3 THR CA . 51230 1 15 . 1 . 1 3 3 THR CB C 13 70.345 0.1 . 1 . . . . . 3 THR CB . 51230 1 16 . 1 . 1 3 3 THR CG2 C 13 21.79 0.1 . 1 . . . . . 3 THR CG2 . 51230 1 17 . 1 . 1 3 3 THR N N 15 112.093 0.1 . 1 . . . . . 3 THR N . 51230 1 18 . 1 . 1 4 4 GLU H H 1 6.693 0.01 . 1 . . . . . 4 GLU HN . 51230 1 19 . 1 . 1 4 4 GLU C C 13 174.864 0.1 . 1 . . . . . 4 GLU C . 51230 1 20 . 1 . 1 4 4 GLU CA C 13 55.173 0.1 . 1 . . . . . 4 GLU CA . 51230 1 21 . 1 . 1 4 4 GLU CB C 13 33.021 0.1 . 1 . . . . . 4 GLU CB . 51230 1 22 . 1 . 1 4 4 GLU N N 15 116.377 0.1 . 1 . . . . . 4 GLU N . 51230 1 23 . 1 . 1 5 5 TRP H H 1 8.259 0.01 . 1 . . . . . 5 TRP HN . 51230 1 24 . 1 . 1 5 5 TRP HE1 H 1 11.537 0.01 . 1 . . . . . 5 TRP HE1 . 51230 1 25 . 1 . 1 5 5 TRP C C 13 174.41 0.1 . 1 . . . . . 5 TRP C . 51230 1 26 . 1 . 1 5 5 TRP CA C 13 56.593 0.1 . 1 . . . . . 5 TRP CA . 51230 1 27 . 1 . 1 5 5 TRP CB C 13 31.928 0.1 . 1 . . . . . 5 TRP CB . 51230 1 28 . 1 . 1 5 5 TRP N N 15 118.359 0.1 . 1 . . . . . 5 TRP N . 51230 1 29 . 1 . 1 5 5 TRP NE1 N 15 131.311 0.1 . 1 . . . . . 5 TRP NE1 . 51230 1 30 . 1 . 1 6 6 PRO C C 13 178.07 0.1 . 1 . . . . . 6 PRO C . 51230 1 31 . 1 . 1 6 6 PRO CA C 13 65.768 0.1 . 1 . . . . . 6 PRO CA . 51230 1 32 . 1 . 1 6 6 PRO CB C 13 31.084 0.1 . 1 . . . . . 6 PRO CB . 51230 1 33 . 1 . 1 7 7 GLU H H 1 10.76 0.01 . 1 . . . . . 7 GLU HN . 51230 1 34 . 1 . 1 7 7 GLU C C 13 176.902 0.1 . 1 . . . . . 7 GLU C . 51230 1 35 . 1 . 1 7 7 GLU CA C 13 57.882 0.1 . 1 . . . . . 7 GLU CA . 51230 1 36 . 1 . 1 7 7 GLU CB C 13 27.723 0.1 . 1 . . . . . 7 GLU CB . 51230 1 37 . 1 . 1 7 7 GLU N N 15 119.855 0.1 . 1 . . . . . 7 GLU N . 51230 1 38 . 1 . 1 8 8 LEU H H 1 7.88 0.01 . 1 . . . . . 8 LEU HN . 51230 1 39 . 1 . 1 8 8 LEU HD11 H 1 0.8 0.01 . 1 . . . . . 8 LEU MD1 . 51230 1 40 . 1 . 1 8 8 LEU HD12 H 1 0.8 0.01 . 1 . . . . . 8 LEU MD1 . 51230 1 41 . 1 . 1 8 8 LEU HD13 H 1 0.8 0.01 . 1 . . . . . 8 LEU MD1 . 51230 1 42 . 1 . 1 8 8 LEU HD21 H 1 0.813 0.01 . 1 . . . . . 8 LEU MD2 . 51230 1 43 . 1 . 1 8 8 LEU HD22 H 1 0.813 0.01 . 1 . . . . . 8 LEU MD2 . 51230 1 44 . 1 . 1 8 8 LEU HD23 H 1 0.813 0.01 . 1 . . . . . 8 LEU MD2 . 51230 1 45 . 1 . 1 8 8 LEU C C 13 177.034 0.1 . 1 . . . . . 8 LEU C . 51230 1 46 . 1 . 1 8 8 LEU CA C 13 54.353 0.1 . 1 . . . . . 8 LEU CA . 51230 1 47 . 1 . 1 8 8 LEU CB C 13 42.563 0.1 . 1 . . . . . 8 LEU CB . 51230 1 48 . 1 . 1 8 8 LEU CD1 C 13 25.815 0.1 . 1 . . . . . 8 LEU CD1 . 51230 1 49 . 1 . 1 8 8 LEU CD2 C 13 22.164 0.1 . 1 . . . . . 8 LEU CD2 . 51230 1 50 . 1 . 1 8 8 LEU N N 15 118.511 0.1 . 1 . . . . . 8 LEU N . 51230 1 51 . 1 . 1 9 9 VAL H H 1 7.142 0.01 . 1 . . . . . 9 VAL HN . 51230 1 52 . 1 . 1 9 9 VAL HG11 H 1 0.841 0.01 . 1 . . . . . 9 VAL MG1 . 51230 1 53 . 1 . 1 9 9 VAL HG12 H 1 0.841 0.01 . 1 . . . . . 9 VAL MG1 . 51230 1 54 . 1 . 1 9 9 VAL HG13 H 1 0.841 0.01 . 1 . . . . . 9 VAL MG1 . 51230 1 55 . 1 . 1 9 9 VAL HG21 H 1 0.957 0.01 . 1 . . . . . 9 VAL MG2 . 51230 1 56 . 1 . 1 9 9 VAL HG22 H 1 0.957 0.01 . 1 . . . . . 9 VAL MG2 . 51230 1 57 . 1 . 1 9 9 VAL HG23 H 1 0.957 0.01 . 1 . . . . . 9 VAL MG2 . 51230 1 58 . 1 . 1 9 9 VAL C C 13 177.16 0.1 . 1 . . . . . 9 VAL C . 51230 1 59 . 1 . 1 9 9 VAL CA C 13 66.388 0.1 . 1 . . . . . 9 VAL CA . 51230 1 60 . 1 . 1 9 9 VAL CB C 13 30.854 0.1 . 1 . . . . . 9 VAL CB . 51230 1 61 . 1 . 1 9 9 VAL CG1 C 13 21.08 0.1 . 1 . . . . . 9 VAL CG1 . 51230 1 62 . 1 . 1 9 9 VAL CG2 C 13 23.33 0.1 . 1 . . . . . 9 VAL CG2 . 51230 1 63 . 1 . 1 9 9 VAL N N 15 118.981 0.1 . 1 . . . . . 9 VAL N . 51230 1 64 . 1 . 1 10 10 GLY H H 1 9.1 0.01 . 1 . . . . . 10 GLY HN . 51230 1 65 . 1 . 1 10 10 GLY C C 13 173.846 0.1 . 1 . . . . . 10 GLY C . 51230 1 66 . 1 . 1 10 10 GLY CA C 13 45.035 0.1 . 1 . . . . . 10 GLY CA . 51230 1 67 . 1 . 1 10 10 GLY N N 15 115.984 0.1 . 1 . . . . . 10 GLY N . 51230 1 68 . 1 . 1 11 11 LYS H H 1 7.791 0.01 . 1 . . . . . 11 LYS HN . 51230 1 69 . 1 . 1 11 11 LYS C C 13 175.248 0.1 . 1 . . . . . 11 LYS C . 51230 1 70 . 1 . 1 11 11 LYS CA C 13 54.149 0.1 . 1 . . . . . 11 LYS CA . 51230 1 71 . 1 . 1 11 11 LYS CB C 13 32.71 0.1 . 1 . . . . . 11 LYS CB . 51230 1 72 . 1 . 1 11 11 LYS N N 15 118.611 0.1 . 1 . . . . . 11 LYS N . 51230 1 73 . 1 . 1 12 12 SER H H 1 8.588 0.01 . 1 . . . . . 12 SER HN . 51230 1 74 . 1 . 1 12 12 SER C C 13 176.091 0.1 . 1 . . . . . 12 SER C . 51230 1 75 . 1 . 1 12 12 SER CA C 13 58.168 0.1 . 1 . . . . . 12 SER CA . 51230 1 76 . 1 . 1 12 12 SER CB C 13 65.229 0.1 . 1 . . . . . 12 SER CB . 51230 1 77 . 1 . 1 12 12 SER N N 15 115.198 0.1 . 1 . . . . . 12 SER N . 51230 1 78 . 1 . 1 13 13 VAL H H 1 8.426 0.01 . 1 . . . . . 13 VAL HN . 51230 1 79 . 1 . 1 13 13 VAL HG11 H 1 0.911 0.01 . 1 . . . . . 13 VAL MG1 . 51230 1 80 . 1 . 1 13 13 VAL HG12 H 1 0.911 0.01 . 1 . . . . . 13 VAL MG1 . 51230 1 81 . 1 . 1 13 13 VAL HG13 H 1 0.911 0.01 . 1 . . . . . 13 VAL MG1 . 51230 1 82 . 1 . 1 13 13 VAL HG21 H 1 0.901 0.01 . 1 . . . . . 13 VAL MG2 . 51230 1 83 . 1 . 1 13 13 VAL HG22 H 1 0.901 0.01 . 1 . . . . . 13 VAL MG2 . 51230 1 84 . 1 . 1 13 13 VAL HG23 H 1 0.901 0.01 . 1 . . . . . 13 VAL MG2 . 51230 1 85 . 1 . 1 13 13 VAL C C 13 176.807 0.1 . 1 . . . . . 13 VAL C . 51230 1 86 . 1 . 1 13 13 VAL CA C 13 66.428 0.1 . 1 . . . . . 13 VAL CA . 51230 1 87 . 1 . 1 13 13 VAL CB C 13 31.736 0.1 . 1 . . . . . 13 VAL CB . 51230 1 88 . 1 . 1 13 13 VAL CG1 C 13 21.784 0.1 . 1 . . . . . 13 VAL CG1 . 51230 1 89 . 1 . 1 13 13 VAL CG2 C 13 23.882 0.1 . 1 . . . . . 13 VAL CG2 . 51230 1 90 . 1 . 1 13 13 VAL N N 15 121.504 0.1 . 1 . . . . . 13 VAL N . 51230 1 91 . 1 . 1 14 14 GLU H H 1 8.286 0.01 . 1 . . . . . 14 GLU HN . 51230 1 92 . 1 . 1 14 14 GLU C C 13 179.488 0.1 . 1 . . . . . 14 GLU C . 51230 1 93 . 1 . 1 14 14 GLU CA C 13 59.807 0.1 . 1 . . . . . 14 GLU CA . 51230 1 94 . 1 . 1 14 14 GLU CB C 13 28.885 0.1 . 1 . . . . . 14 GLU CB . 51230 1 95 . 1 . 1 14 14 GLU N N 15 118.326 0.1 . 1 . . . . . 14 GLU N . 51230 1 96 . 1 . 1 15 15 GLU H H 1 7.646 0.01 . 1 . . . . . 15 GLU HN . 51230 1 97 . 1 . 1 15 15 GLU C C 13 178.365 0.1 . 1 . . . . . 15 GLU C . 51230 1 98 . 1 . 1 15 15 GLU CA C 13 58.921 0.1 . 1 . . . . . 15 GLU CA . 51230 1 99 . 1 . 1 15 15 GLU CB C 13 29.411 0.1 . 1 . . . . . 15 GLU CB . 51230 1 100 . 1 . 1 15 15 GLU N N 15 120.045 0.1 . 1 . . . . . 15 GLU N . 51230 1 101 . 1 . 1 16 16 ALA H H 1 8.424 0.01 . 1 . . . . . 16 ALA HN . 51230 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.337 0.01 . 1 . . . . . 16 ALA MB . 51230 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.337 0.01 . 1 . . . . . 16 ALA MB . 51230 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.337 0.01 . 1 . . . . . 16 ALA MB . 51230 1 105 . 1 . 1 16 16 ALA C C 13 178.771 0.1 . 1 . . . . . 16 ALA C . 51230 1 106 . 1 . 1 16 16 ALA CA C 13 54.651 0.1 . 1 . . . . . 16 ALA CA . 51230 1 107 . 1 . 1 16 16 ALA CB C 13 19.469 0.1 . 1 . . . . . 16 ALA CB . 51230 1 108 . 1 . 1 16 16 ALA N N 15 119.964 0.1 . 1 . . . . . 16 ALA N . 51230 1 109 . 1 . 1 17 17 LYS H H 1 8.49 0.01 . 1 . . . . . 17 LYS HN . 51230 1 110 . 1 . 1 17 17 LYS C C 13 176.925 0.1 . 1 . . . . . 17 LYS C . 51230 1 111 . 1 . 1 17 17 LYS CA C 13 60.815 0.1 . 1 . . . . . 17 LYS CA . 51230 1 112 . 1 . 1 17 17 LYS CB C 13 32.816 0.1 . 1 . . . . . 17 LYS CB . 51230 1 113 . 1 . 1 17 17 LYS N N 15 115.642 0.1 . 1 . . . . . 17 LYS N . 51230 1 114 . 1 . 1 18 18 LYS H H 1 6.946 0.01 . 1 . . . . . 18 LYS HN . 51230 1 115 . 1 . 1 18 18 LYS C C 13 179.291 0.1 . 1 . . . . . 18 LYS C . 51230 1 116 . 1 . 1 18 18 LYS CA C 13 59.454 0.1 . 1 . . . . . 18 LYS CA . 51230 1 117 . 1 . 1 18 18 LYS CB C 13 32.554 0.1 . 1 . . . . . 18 LYS CB . 51230 1 118 . 1 . 1 18 18 LYS N N 15 115.093 0.1 . 1 . . . . . 18 LYS N . 51230 1 119 . 1 . 1 19 19 VAL H H 1 7.414 0.01 . 1 . . . . . 19 VAL HN . 51230 1 120 . 1 . 1 19 19 VAL HG11 H 1 1.002 0.01 . 1 . . . . . 19 VAL MG1 . 51230 1 121 . 1 . 1 19 19 VAL HG12 H 1 1.002 0.01 . 1 . . . . . 19 VAL MG1 . 51230 1 122 . 1 . 1 19 19 VAL HG13 H 1 1.002 0.01 . 1 . . . . . 19 VAL MG1 . 51230 1 123 . 1 . 1 19 19 VAL HG21 H 1 1.032 0.01 . 1 . . . . . 19 VAL MG2 . 51230 1 124 . 1 . 1 19 19 VAL HG22 H 1 1.032 0.01 . 1 . . . . . 19 VAL MG2 . 51230 1 125 . 1 . 1 19 19 VAL HG23 H 1 1.032 0.01 . 1 . . . . . 19 VAL MG2 . 51230 1 126 . 1 . 1 19 19 VAL C C 13 178.071 0.1 . 1 . . . . . 19 VAL C . 51230 1 127 . 1 . 1 19 19 VAL CA C 13 66.206 0.1 . 1 . . . . . 19 VAL CA . 51230 1 128 . 1 . 1 19 19 VAL CB C 13 32.475 0.1 . 1 . . . . . 19 VAL CB . 51230 1 129 . 1 . 1 19 19 VAL CG1 C 13 21.47 0.1 . 1 . . . . . 19 VAL CG1 . 51230 1 130 . 1 . 1 19 19 VAL CG2 C 13 22.487 0.1 . 1 . . . . . 19 VAL CG2 . 51230 1 131 . 1 . 1 19 19 VAL N N 15 119.148 0.1 . 1 . . . . . 19 VAL N . 51230 1 132 . 1 . 1 20 20 ILE H H 1 8.106 0.01 . 1 . . . . . 20 ILE HN . 51230 1 133 . 1 . 1 20 20 ILE HG21 H 1 0.042 0.01 . 1 . . . . . 20 ILE MG . 51230 1 134 . 1 . 1 20 20 ILE HG22 H 1 0.042 0.01 . 1 . . . . . 20 ILE MG . 51230 1 135 . 1 . 1 20 20 ILE HG23 H 1 0.042 0.01 . 1 . . . . . 20 ILE MG . 51230 1 136 . 1 . 1 20 20 ILE HD11 H 1 -0.152 0.01 . 1 . . . . . 20 ILE MD . 51230 1 137 . 1 . 1 20 20 ILE HD12 H 1 -0.152 0.01 . 1 . . . . . 20 ILE MD . 51230 1 138 . 1 . 1 20 20 ILE HD13 H 1 -0.152 0.01 . 1 . . . . . 20 ILE MD . 51230 1 139 . 1 . 1 20 20 ILE C C 13 177.422 0.1 . 1 . . . . . 20 ILE C . 51230 1 140 . 1 . 1 20 20 ILE CA C 13 65.394 0.1 . 1 . . . . . 20 ILE CA . 51230 1 141 . 1 . 1 20 20 ILE CB C 13 37.045 0.1 . 1 . . . . . 20 ILE CB . 51230 1 142 . 1 . 1 20 20 ILE CG1 C 13 27.444 0.1 . 1 . . . . . 20 ILE CG1 . 51230 1 143 . 1 . 1 20 20 ILE CG2 C 13 16.662 0.1 . 1 . . . . . 20 ILE CG2 . 51230 1 144 . 1 . 1 20 20 ILE CD1 C 13 14.186 0.1 . 1 . . . . . 20 ILE CD1 . 51230 1 145 . 1 . 1 20 20 ILE N N 15 119.267 0.1 . 1 . . . . . 20 ILE N . 51230 1 146 . 1 . 1 21 21 LEU H H 1 7.906 0.01 . 1 . . . . . 21 LEU HN . 51230 1 147 . 1 . 1 21 21 LEU HD11 H 1 0.769 0.01 . 1 . . . . . 21 LEU MD1 . 51230 1 148 . 1 . 1 21 21 LEU HD12 H 1 0.769 0.01 . 1 . . . . . 21 LEU MD1 . 51230 1 149 . 1 . 1 21 21 LEU HD13 H 1 0.769 0.01 . 1 . . . . . 21 LEU MD1 . 51230 1 150 . 1 . 1 21 21 LEU HD21 H 1 0.871 0.01 . 1 . . . . . 21 LEU MD2 . 51230 1 151 . 1 . 1 21 21 LEU HD22 H 1 0.871 0.01 . 1 . . . . . 21 LEU MD2 . 51230 1 152 . 1 . 1 21 21 LEU HD23 H 1 0.871 0.01 . 1 . . . . . 21 LEU MD2 . 51230 1 153 . 1 . 1 21 21 LEU C C 13 179.535 0.1 . 1 . . . . . 21 LEU C . 51230 1 154 . 1 . 1 21 21 LEU CA C 13 56.772 0.1 . 1 . . . . . 21 LEU CA . 51230 1 155 . 1 . 1 21 21 LEU CB C 13 41.234 0.1 . 1 . . . . . 21 LEU CB . 51230 1 156 . 1 . 1 21 21 LEU CD1 C 13 25.127 0.1 . 1 . . . . . 21 LEU CD1 . 51230 1 157 . 1 . 1 21 21 LEU CD2 C 13 23.184 0.1 . 1 . . . . . 21 LEU CD2 . 51230 1 158 . 1 . 1 21 21 LEU N N 15 115.623 0.1 . 1 . . . . . 21 LEU N . 51230 1 159 . 1 . 1 22 22 GLN H H 1 7.29 0.01 . 1 . . . . . 22 GLN HN . 51230 1 160 . 1 . 1 22 22 GLN HE21 H 1 6.466 0.01 . 2 . . . . . 22 GLN HE21 . 51230 1 161 . 1 . 1 22 22 GLN HE22 H 1 7.4 0.01 . 2 . . . . . 22 GLN HE22 . 51230 1 162 . 1 . 1 22 22 GLN C C 13 177.701 0.1 . 1 . . . . . 22 GLN C . 51230 1 163 . 1 . 1 22 22 GLN CA C 13 58.344 0.1 . 1 . . . . . 22 GLN CA . 51230 1 164 . 1 . 1 22 22 GLN CB C 13 28.642 0.1 . 1 . . . . . 22 GLN CB . 51230 1 165 . 1 . 1 22 22 GLN N N 15 117.633 0.1 . 1 . . . . . 22 GLN N . 51230 1 166 . 1 . 1 22 22 GLN NE2 N 15 112.158 0.1 . 1 . . . . . 22 GLN NE2 . 51230 1 167 . 1 . 1 23 23 ASP H H 1 7.603 0.01 . 1 . . . . . 23 ASP HN . 51230 1 168 . 1 . 1 23 23 ASP C C 13 176.794 0.1 . 1 . . . . . 23 ASP C . 51230 1 169 . 1 . 1 23 23 ASP CA C 13 56.417 0.1 . 1 . . . . . 23 ASP CA . 51230 1 170 . 1 . 1 23 23 ASP CB C 13 42.914 0.1 . 1 . . . . . 23 ASP CB . 51230 1 171 . 1 . 1 23 23 ASP N N 15 118.112 0.1 . 1 . . . . . 23 ASP N . 51230 1 172 . 1 . 1 24 24 LYS H H 1 9.139 0.01 . 1 . . . . . 24 LYS HN . 51230 1 173 . 1 . 1 24 24 LYS C C 13 171.741 0.1 . 1 . . . . . 24 LYS C . 51230 1 174 . 1 . 1 24 24 LYS CA C 13 53.987 0.1 . 1 . . . . . 24 LYS CA . 51230 1 175 . 1 . 1 24 24 LYS CB C 13 33.825 0.1 . 1 . . . . . 24 LYS CB . 51230 1 176 . 1 . 1 24 24 LYS N N 15 123.947 0.1 . 1 . . . . . 24 LYS N . 51230 1 177 . 1 . 1 25 25 PRO C C 13 177.853 0.1 . 1 . . . . . 25 PRO C . 51230 1 178 . 1 . 1 25 25 PRO CA C 13 65.075 0.1 . 1 . . . . . 25 PRO CA . 51230 1 179 . 1 . 1 25 25 PRO CB C 13 32.069 0.1 . 1 . . . . . 25 PRO CB . 51230 1 180 . 1 . 1 26 26 GLU H H 1 9.533 0.01 . 1 . . . . . 26 GLU HN . 51230 1 181 . 1 . 1 26 26 GLU C C 13 175.956 0.1 . 1 . . . . . 26 GLU C . 51230 1 182 . 1 . 1 26 26 GLU CA C 13 55.621 0.1 . 1 . . . . . 26 GLU CA . 51230 1 183 . 1 . 1 26 26 GLU CB C 13 27.985 0.1 . 1 . . . . . 26 GLU CB . 51230 1 184 . 1 . 1 26 26 GLU N N 15 118.252 0.1 . 1 . . . . . 26 GLU N . 51230 1 185 . 1 . 1 27 27 ALA H H 1 8.019 0.01 . 1 . . . . . 27 ALA HN . 51230 1 186 . 1 . 1 27 27 ALA HB1 H 1 1.091 0.01 . 1 . . . . . 27 ALA MB . 51230 1 187 . 1 . 1 27 27 ALA HB2 H 1 1.091 0.01 . 1 . . . . . 27 ALA MB . 51230 1 188 . 1 . 1 27 27 ALA HB3 H 1 1.091 0.01 . 1 . . . . . 27 ALA MB . 51230 1 189 . 1 . 1 27 27 ALA C C 13 177.142 0.1 . 1 . . . . . 27 ALA C . 51230 1 190 . 1 . 1 27 27 ALA CA C 13 52.941 0.1 . 1 . . . . . 27 ALA CA . 51230 1 191 . 1 . 1 27 27 ALA CB C 13 18.719 0.1 . 1 . . . . . 27 ALA CB . 51230 1 192 . 1 . 1 27 27 ALA N N 15 123.103 0.1 . 1 . . . . . 27 ALA N . 51230 1 193 . 1 . 1 28 28 GLN H H 1 8.976 0.01 . 1 . . . . . 28 GLN HN . 51230 1 194 . 1 . 1 28 28 GLN HE21 H 1 6.836 0.01 . 2 . . . . . 28 GLN HE21 . 51230 1 195 . 1 . 1 28 28 GLN HE22 H 1 7.555 0.01 . 2 . . . . . 28 GLN HE22 . 51230 1 196 . 1 . 1 28 28 GLN C C 13 174.566 0.1 . 1 . . . . . 28 GLN C . 51230 1 197 . 1 . 1 28 28 GLN CA C 13 54.09 0.1 . 1 . . . . . 28 GLN CA . 51230 1 198 . 1 . 1 28 28 GLN CB C 13 28.277 0.1 . 1 . . . . . 28 GLN CB . 51230 1 199 . 1 . 1 28 28 GLN N N 15 123.231 0.1 . 1 . . . . . 28 GLN N . 51230 1 200 . 1 . 1 28 28 GLN NE2 N 15 111.377 0.1 . 1 . . . . . 28 GLN NE2 . 51230 1 201 . 1 . 1 29 29 ILE H H 1 8.323 0.01 . 1 . . . . . 29 ILE HN . 51230 1 202 . 1 . 1 29 29 ILE HG21 H 1 0.605 0.01 . 1 . . . . . 29 ILE MG . 51230 1 203 . 1 . 1 29 29 ILE HG22 H 1 0.605 0.01 . 1 . . . . . 29 ILE MG . 51230 1 204 . 1 . 1 29 29 ILE HG23 H 1 0.605 0.01 . 1 . . . . . 29 ILE MG . 51230 1 205 . 1 . 1 29 29 ILE HD11 H 1 0.605 0.01 . 1 . . . . . 29 ILE MD . 51230 1 206 . 1 . 1 29 29 ILE HD12 H 1 0.605 0.01 . 1 . . . . . 29 ILE MD . 51230 1 207 . 1 . 1 29 29 ILE HD13 H 1 0.605 0.01 . 1 . . . . . 29 ILE MD . 51230 1 208 . 1 . 1 29 29 ILE C C 13 176.023 0.1 . 1 . . . . . 29 ILE C . 51230 1 209 . 1 . 1 29 29 ILE CA C 13 60.391 0.1 . 1 . . . . . 29 ILE CA . 51230 1 210 . 1 . 1 29 29 ILE CB C 13 38.048 0.1 . 1 . . . . . 29 ILE CB . 51230 1 211 . 1 . 1 29 29 ILE CG1 C 13 27.99 0.1 . 1 . . . . . 29 ILE CG1 . 51230 1 212 . 1 . 1 29 29 ILE CG2 C 13 17.504 0.1 . 1 . . . . . 29 ILE CG2 . 51230 1 213 . 1 . 1 29 29 ILE CD1 C 13 13.516 0.1 . 1 . . . . . 29 ILE CD1 . 51230 1 214 . 1 . 1 29 29 ILE N N 15 125.981 0.1 . 1 . . . . . 29 ILE N . 51230 1 215 . 1 . 1 30 30 ILE H H 1 7.884 0.01 . 1 . . . . . 30 ILE HN . 51230 1 216 . 1 . 1 30 30 ILE HG21 H 1 0.773 0.01 . 1 . . . . . 30 ILE MG . 51230 1 217 . 1 . 1 30 30 ILE HG22 H 1 0.773 0.01 . 1 . . . . . 30 ILE MG . 51230 1 218 . 1 . 1 30 30 ILE HG23 H 1 0.773 0.01 . 1 . . . . . 30 ILE MG . 51230 1 219 . 1 . 1 30 30 ILE HD11 H 1 0.714 0.01 . 1 . . . . . 30 ILE MD . 51230 1 220 . 1 . 1 30 30 ILE HD12 H 1 0.714 0.01 . 1 . . . . . 30 ILE MD . 51230 1 221 . 1 . 1 30 30 ILE HD13 H 1 0.714 0.01 . 1 . . . . . 30 ILE MD . 51230 1 222 . 1 . 1 30 30 ILE C C 13 173.319 0.1 . 1 . . . . . 30 ILE C . 51230 1 223 . 1 . 1 30 30 ILE CA C 13 58.767 0.1 . 1 . . . . . 30 ILE CA . 51230 1 224 . 1 . 1 30 30 ILE CB C 13 40.986 0.1 . 1 . . . . . 30 ILE CB . 51230 1 225 . 1 . 1 30 30 ILE CG1 C 13 26.704 0.1 . 1 . . . . . 30 ILE CG1 . 51230 1 226 . 1 . 1 30 30 ILE CG2 C 13 16.799 0.1 . 1 . . . . . 30 ILE CG2 . 51230 1 227 . 1 . 1 30 30 ILE CD1 C 13 12.432 0.1 . 1 . . . . . 30 ILE CD1 . 51230 1 228 . 1 . 1 30 30 ILE N N 15 129.29 0.1 . 1 . . . . . 30 ILE N . 51230 1 229 . 1 . 1 31 31 VAL H H 1 8.48 0.01 . 1 . . . . . 31 VAL HN . 51230 1 230 . 1 . 1 31 31 VAL HG11 H 1 0.798 0.01 . 1 . . . . . 31 VAL MG1 . 51230 1 231 . 1 . 1 31 31 VAL HG12 H 1 0.798 0.01 . 1 . . . . . 31 VAL MG1 . 51230 1 232 . 1 . 1 31 31 VAL HG13 H 1 0.798 0.01 . 1 . . . . . 31 VAL MG1 . 51230 1 233 . 1 . 1 31 31 VAL C C 13 175.562 0.1 . 1 . . . . . 31 VAL C . 51230 1 234 . 1 . 1 31 31 VAL CA C 13 61.805 0.1 . 1 . . . . . 31 VAL CA . 51230 1 235 . 1 . 1 31 31 VAL CB C 13 32.517 0.1 . 1 . . . . . 31 VAL CB . 51230 1 236 . 1 . 1 31 31 VAL CG1 C 13 21.979 0.1 . 1 . . . . . 31 VAL CG1 . 51230 1 237 . 1 . 1 31 31 VAL CG2 C 13 21.782 0.1 . 1 . . . . . 31 VAL CG2 . 51230 1 238 . 1 . 1 31 31 VAL N N 15 128.277 0.1 . 1 . . . . . 31 VAL N . 51230 1 239 . 1 . 1 32 32 LEU H H 1 9.115 0.01 . 1 . . . . . 32 LEU HN . 51230 1 240 . 1 . 1 32 32 LEU HD11 H 1 0.497 0.01 . 1 . . . . . 32 LEU MD1 . 51230 1 241 . 1 . 1 32 32 LEU HD12 H 1 0.497 0.01 . 1 . . . . . 32 LEU MD1 . 51230 1 242 . 1 . 1 32 32 LEU HD13 H 1 0.497 0.01 . 1 . . . . . 32 LEU MD1 . 51230 1 243 . 1 . 1 32 32 LEU HD21 H 1 0.721 0.01 . 1 . . . . . 32 LEU MD2 . 51230 1 244 . 1 . 1 32 32 LEU HD22 H 1 0.721 0.01 . 1 . . . . . 32 LEU MD2 . 51230 1 245 . 1 . 1 32 32 LEU HD23 H 1 0.721 0.01 . 1 . . . . . 32 LEU MD2 . 51230 1 246 . 1 . 1 32 32 LEU C C 13 173.416 0.1 . 1 . . . . . 32 LEU C . 51230 1 247 . 1 . 1 32 32 LEU CA C 13 51.86 0.1 . 1 . . . . . 32 LEU CA . 51230 1 248 . 1 . 1 32 32 LEU CB C 13 45.277 0.1 . 1 . . . . . 32 LEU CB . 51230 1 249 . 1 . 1 32 32 LEU CD1 C 13 26.319 0.1 . 1 . . . . . 32 LEU CD1 . 51230 1 250 . 1 . 1 32 32 LEU CD2 C 13 23.687 0.1 . 1 . . . . . 32 LEU CD2 . 51230 1 251 . 1 . 1 32 32 LEU N N 15 129.339 0.1 . 1 . . . . . 32 LEU N . 51230 1 252 . 1 . 1 33 33 PRO C C 13 179.304 0.1 . 1 . . . . . 33 PRO C . 51230 1 253 . 1 . 1 33 33 PRO CA C 13 62.611 0.1 . 1 . . . . . 33 PRO CA . 51230 1 254 . 1 . 1 33 33 PRO CB C 13 32.108 0.1 . 1 . . . . . 33 PRO CB . 51230 1 255 . 1 . 1 34 34 VAL H H 1 8.948 0.01 . 1 . . . . . 34 VAL HN . 51230 1 256 . 1 . 1 34 34 VAL HG11 H 1 0.899 0.01 . 1 . . . . . 34 VAL MG1 . 51230 1 257 . 1 . 1 34 34 VAL HG12 H 1 0.899 0.01 . 1 . . . . . 34 VAL MG1 . 51230 1 258 . 1 . 1 34 34 VAL HG13 H 1 0.899 0.01 . 1 . . . . . 34 VAL MG1 . 51230 1 259 . 1 . 1 34 34 VAL HG21 H 1 0.914 0.01 . 1 . . . . . 34 VAL MG2 . 51230 1 260 . 1 . 1 34 34 VAL HG22 H 1 0.914 0.01 . 1 . . . . . 34 VAL MG2 . 51230 1 261 . 1 . 1 34 34 VAL HG23 H 1 0.914 0.01 . 1 . . . . . 34 VAL MG2 . 51230 1 262 . 1 . 1 34 34 VAL C C 13 174.731 0.1 . 1 . . . . . 34 VAL C . 51230 1 263 . 1 . 1 34 34 VAL CA C 13 64.26 0.1 . 1 . . . . . 34 VAL CA . 51230 1 264 . 1 . 1 34 34 VAL CB C 13 32.088 0.1 . 1 . . . . . 34 VAL CB . 51230 1 265 . 1 . 1 34 34 VAL CG1 C 13 19.624 0.1 . 1 . . . . . 34 VAL CG1 . 51230 1 266 . 1 . 1 34 34 VAL CG2 C 13 21.723 0.1 . 1 . . . . . 34 VAL CG2 . 51230 1 267 . 1 . 1 34 34 VAL N N 15 125.591 0.1 . 1 . . . . . 34 VAL N . 51230 1 268 . 1 . 1 35 35 GLY H H 1 8.965 0.01 . 1 . . . . . 35 GLY HN . 51230 1 269 . 1 . 1 35 35 GLY C C 13 174.693 0.1 . 1 . . . . . 35 GLY C . 51230 1 270 . 1 . 1 35 35 GLY CA C 13 44.544 0.1 . 1 . . . . . 35 GLY CA . 51230 1 271 . 1 . 1 35 35 GLY N N 15 115.794 0.1 . 1 . . . . . 35 GLY N . 51230 1 272 . 1 . 1 36 36 THR H H 1 7.612 0.01 . 1 . . . . . 36 THR HN . 51230 1 273 . 1 . 1 36 36 THR HG21 H 1 1.292 0.01 . 1 . . . . . 36 THR MG . 51230 1 274 . 1 . 1 36 36 THR HG22 H 1 1.292 0.01 . 1 . . . . . 36 THR MG . 51230 1 275 . 1 . 1 36 36 THR HG23 H 1 1.292 0.01 . 1 . . . . . 36 THR MG . 51230 1 276 . 1 . 1 36 36 THR C C 13 173.291 0.1 . 1 . . . . . 36 THR C . 51230 1 277 . 1 . 1 36 36 THR CA C 13 64.904 0.1 . 1 . . . . . 36 THR CA . 51230 1 278 . 1 . 1 36 36 THR CB C 13 69.825 0.1 . 1 . . . . . 36 THR CB . 51230 1 279 . 1 . 1 36 36 THR CG2 C 13 21.714 0.1 . 1 . . . . . 36 THR CG2 . 51230 1 280 . 1 . 1 36 36 THR N N 15 117.848 0.1 . 1 . . . . . 36 THR N . 51230 1 281 . 1 . 1 37 37 ILE H H 1 8.583 0.01 . 1 . . . . . 37 ILE HN . 51230 1 282 . 1 . 1 37 37 ILE HG21 H 1 0.857 0.01 . 1 . . . . . 37 ILE MG . 51230 1 283 . 1 . 1 37 37 ILE HG22 H 1 0.857 0.01 . 1 . . . . . 37 ILE MG . 51230 1 284 . 1 . 1 37 37 ILE HG23 H 1 0.857 0.01 . 1 . . . . . 37 ILE MG . 51230 1 285 . 1 . 1 37 37 ILE HD11 H 1 0.838 0.01 . 1 . . . . . 37 ILE MD . 51230 1 286 . 1 . 1 37 37 ILE HD12 H 1 0.838 0.01 . 1 . . . . . 37 ILE MD . 51230 1 287 . 1 . 1 37 37 ILE HD13 H 1 0.838 0.01 . 1 . . . . . 37 ILE MD . 51230 1 288 . 1 . 1 37 37 ILE C C 13 176.165 0.1 . 1 . . . . . 37 ILE C . 51230 1 289 . 1 . 1 37 37 ILE CA C 13 61.567 0.1 . 1 . . . . . 37 ILE CA . 51230 1 290 . 1 . 1 37 37 ILE CB C 13 37.219 0.1 . 1 . . . . . 37 ILE CB . 51230 1 291 . 1 . 1 37 37 ILE CG1 C 13 27.329 0.1 . 1 . . . . . 37 ILE CG1 . 51230 1 292 . 1 . 1 37 37 ILE CG2 C 13 17.259 0.1 . 1 . . . . . 37 ILE CG2 . 51230 1 293 . 1 . 1 37 37 ILE CD1 C 13 12.011 0.1 . 1 . . . . . 37 ILE CD1 . 51230 1 294 . 1 . 1 37 37 ILE N N 15 129.006 0.1 . 1 . . . . . 37 ILE N . 51230 1 295 . 1 . 1 38 38 VAL H H 1 8.073 0.01 . 1 . . . . . 38 VAL HN . 51230 1 296 . 1 . 1 38 38 VAL HG11 H 1 0.917 0.01 . 1 . . . . . 38 VAL MG1 . 51230 1 297 . 1 . 1 38 38 VAL HG12 H 1 0.917 0.01 . 1 . . . . . 38 VAL MG1 . 51230 1 298 . 1 . 1 38 38 VAL HG13 H 1 0.917 0.01 . 1 . . . . . 38 VAL MG1 . 51230 1 299 . 1 . 1 38 38 VAL HG21 H 1 0.9 0.01 . 1 . . . . . 38 VAL MG2 . 51230 1 300 . 1 . 1 38 38 VAL HG22 H 1 0.9 0.01 . 1 . . . . . 38 VAL MG2 . 51230 1 301 . 1 . 1 38 38 VAL HG23 H 1 0.9 0.01 . 1 . . . . . 38 VAL MG2 . 51230 1 302 . 1 . 1 38 38 VAL C C 13 176.344 0.1 . 1 . . . . . 38 VAL C . 51230 1 303 . 1 . 1 38 38 VAL CA C 13 58.953 0.1 . 1 . . . . . 38 VAL CA . 51230 1 304 . 1 . 1 38 38 VAL CB C 13 34.956 0.1 . 1 . . . . . 38 VAL CB . 51230 1 305 . 1 . 1 38 38 VAL CG1 C 13 20.575 0.1 . 1 . . . . . 38 VAL CG1 . 51230 1 306 . 1 . 1 38 38 VAL CG2 C 13 18.31 0.1 . 1 . . . . . 38 VAL CG2 . 51230 1 307 . 1 . 1 38 38 VAL N N 15 120.261 0.1 . 1 . . . . . 38 VAL N . 51230 1 308 . 1 . 1 39 39 THR H H 1 7.972 0.01 . 1 . . . . . 39 THR HN . 51230 1 309 . 1 . 1 39 39 THR HG21 H 1 1.257 0.01 . 1 . . . . . 39 THR MG . 51230 1 310 . 1 . 1 39 39 THR HG22 H 1 1.257 0.01 . 1 . . . . . 39 THR MG . 51230 1 311 . 1 . 1 39 39 THR HG23 H 1 1.257 0.01 . 1 . . . . . 39 THR MG . 51230 1 312 . 1 . 1 39 39 THR C C 13 176.18 0.1 . 1 . . . . . 39 THR C . 51230 1 313 . 1 . 1 39 39 THR CA C 13 61.829 0.1 . 1 . . . . . 39 THR CA . 51230 1 314 . 1 . 1 39 39 THR CG2 C 13 21.974 0.1 . 1 . . . . . 39 THR CG2 . 51230 1 315 . 1 . 1 39 39 THR N N 15 112.034 0.1 . 1 . . . . . 39 THR N . 51230 1 316 . 1 . 1 40 40 MET H H 1 8.527 0.01 . 1 . . . . . 40 MET HN . 51230 1 317 . 1 . 1 40 40 MET C C 13 176.606 0.1 . 1 . . . . . 40 MET C . 51230 1 318 . 1 . 1 40 40 MET CA C 13 55.793 0.1 . 1 . . . . . 40 MET CA . 51230 1 319 . 1 . 1 40 40 MET CB C 13 32.355 0.1 . 1 . . . . . 40 MET CB . 51230 1 320 . 1 . 1 40 40 MET N N 15 117.571 0.1 . 1 . . . . . 40 MET N . 51230 1 321 . 1 . 1 41 41 GLU H H 1 8.566 0.01 . 1 . . . . . 41 GLU HN . 51230 1 322 . 1 . 1 41 41 GLU C C 13 174.215 0.1 . 1 . . . . . 41 GLU C . 51230 1 323 . 1 . 1 41 41 GLU CA C 13 57.113 0.1 . 1 . . . . . 41 GLU CA . 51230 1 324 . 1 . 1 41 41 GLU CB C 13 28.793 0.1 . 1 . . . . . 41 GLU CB . 51230 1 325 . 1 . 1 41 41 GLU N N 15 124.062 0.1 . 1 . . . . . 41 GLU N . 51230 1 326 . 1 . 1 42 42 TYR H H 1 8.646 0.01 . 1 . . . . . 42 TYR HN . 51230 1 327 . 1 . 1 42 42 TYR C C 13 175.718 0.1 . 1 . . . . . 42 TYR C . 51230 1 328 . 1 . 1 42 42 TYR CA C 13 57.658 0.1 . 1 . . . . . 42 TYR CA . 51230 1 329 . 1 . 1 42 42 TYR CB C 13 39.911 0.1 . 1 . . . . . 42 TYR CB . 51230 1 330 . 1 . 1 42 42 TYR N N 15 125.407 0.1 . 1 . . . . . 42 TYR N . 51230 1 331 . 1 . 1 43 43 ARG H H 1 8.827 0.01 . 1 . . . . . 43 ARG HN . 51230 1 332 . 1 . 1 43 43 ARG C C 13 175.303 0.1 . 1 . . . . . 43 ARG C . 51230 1 333 . 1 . 1 43 43 ARG CA C 13 54.167 0.1 . 1 . . . . . 43 ARG CA . 51230 1 334 . 1 . 1 43 43 ARG CB C 13 32.235 0.1 . 1 . . . . . 43 ARG CB . 51230 1 335 . 1 . 1 43 43 ARG N N 15 131.383 0.1 . 1 . . . . . 43 ARG N . 51230 1 336 . 1 . 1 44 44 ILE H H 1 8.044 0.01 . 1 . . . . . 44 ILE HN . 51230 1 337 . 1 . 1 44 44 ILE HG21 H 1 0.904 0.01 . 1 . . . . . 44 ILE MG . 51230 1 338 . 1 . 1 44 44 ILE HG22 H 1 0.904 0.01 . 1 . . . . . 44 ILE MG . 51230 1 339 . 1 . 1 44 44 ILE HG23 H 1 0.904 0.01 . 1 . . . . . 44 ILE MG . 51230 1 340 . 1 . 1 44 44 ILE HD11 H 1 0.952 0.01 . 1 . . . . . 44 ILE MD . 51230 1 341 . 1 . 1 44 44 ILE HD12 H 1 0.952 0.01 . 1 . . . . . 44 ILE MD . 51230 1 342 . 1 . 1 44 44 ILE HD13 H 1 0.952 0.01 . 1 . . . . . 44 ILE MD . 51230 1 343 . 1 . 1 44 44 ILE C C 13 174.177 0.1 . 1 . . . . . 44 ILE C . 51230 1 344 . 1 . 1 44 44 ILE CA C 13 62.867 0.1 . 1 . . . . . 44 ILE CA . 51230 1 345 . 1 . 1 44 44 ILE CB C 13 39.272 0.1 . 1 . . . . . 44 ILE CB . 51230 1 346 . 1 . 1 44 44 ILE CG1 C 13 28.337 0.1 . 1 . . . . . 44 ILE CG1 . 51230 1 347 . 1 . 1 44 44 ILE CG2 C 13 16.67 0.1 . 1 . . . . . 44 ILE CG2 . 51230 1 348 . 1 . 1 44 44 ILE CD1 C 13 14.524 0.1 . 1 . . . . . 44 ILE CD1 . 51230 1 349 . 1 . 1 44 44 ILE N N 15 121.77 0.1 . 1 . . . . . 44 ILE N . 51230 1 350 . 1 . 1 45 45 ASP H H 1 8.334 0.01 . 1 . . . . . 45 ASP HN . 51230 1 351 . 1 . 1 45 45 ASP C C 13 174.029 0.1 . 1 . . . . . 45 ASP C . 51230 1 352 . 1 . 1 45 45 ASP CA C 13 53.217 0.1 . 1 . . . . . 45 ASP CA . 51230 1 353 . 1 . 1 45 45 ASP CB C 13 40.431 0.1 . 1 . . . . . 45 ASP CB . 51230 1 354 . 1 . 1 45 45 ASP N N 15 115.656 0.1 . 1 . . . . . 45 ASP N . 51230 1 355 . 1 . 1 46 46 ARG H H 1 7.266 0.01 . 1 . . . . . 46 ARG HN . 51230 1 356 . 1 . 1 46 46 ARG C C 13 174.42 0.1 . 1 . . . . . 46 ARG C . 51230 1 357 . 1 . 1 46 46 ARG CA C 13 55.38 0.1 . 1 . . . . . 46 ARG CA . 51230 1 358 . 1 . 1 46 46 ARG CB C 13 34.215 0.1 . 1 . . . . . 46 ARG CB . 51230 1 359 . 1 . 1 46 46 ARG N N 15 122.906 0.1 . 1 . . . . . 46 ARG N . 51230 1 360 . 1 . 1 47 47 VAL H H 1 8.077 0.01 . 1 . . . . . 47 VAL HN . 51230 1 361 . 1 . 1 47 47 VAL HG11 H 1 0.506 0.01 . 1 . . . . . 47 VAL MG1 . 51230 1 362 . 1 . 1 47 47 VAL HG12 H 1 0.506 0.01 . 1 . . . . . 47 VAL MG1 . 51230 1 363 . 1 . 1 47 47 VAL HG13 H 1 0.506 0.01 . 1 . . . . . 47 VAL MG1 . 51230 1 364 . 1 . 1 47 47 VAL HG21 H 1 0.652 0.01 . 1 . . . . . 47 VAL MG2 . 51230 1 365 . 1 . 1 47 47 VAL HG22 H 1 0.652 0.01 . 1 . . . . . 47 VAL MG2 . 51230 1 366 . 1 . 1 47 47 VAL HG23 H 1 0.652 0.01 . 1 . . . . . 47 VAL MG2 . 51230 1 367 . 1 . 1 47 47 VAL C C 13 174.943 0.1 . 1 . . . . . 47 VAL C . 51230 1 368 . 1 . 1 47 47 VAL CA C 13 62.144 0.1 . 1 . . . . . 47 VAL CA . 51230 1 369 . 1 . 1 47 47 VAL CB C 13 35.264 0.1 . 1 . . . . . 47 VAL CB . 51230 1 370 . 1 . 1 47 47 VAL CG1 C 13 21.18 0.1 . 1 . . . . . 47 VAL CG1 . 51230 1 371 . 1 . 1 47 47 VAL CG2 C 13 21.732 0.1 . 1 . . . . . 47 VAL CG2 . 51230 1 372 . 1 . 1 47 47 VAL N N 15 122.294 0.1 . 1 . . . . . 47 VAL N . 51230 1 373 . 1 . 1 48 48 ARG H H 1 9.008 0.01 . 1 . . . . . 48 ARG HN . 51230 1 374 . 1 . 1 48 48 ARG C C 13 175.502 0.1 . 1 . . . . . 48 ARG C . 51230 1 375 . 1 . 1 48 48 ARG CA C 13 55.62 0.1 . 1 . . . . . 48 ARG CA . 51230 1 376 . 1 . 1 48 48 ARG CB C 13 30.976 0.1 . 1 . . . . . 48 ARG CB . 51230 1 377 . 1 . 1 48 48 ARG N N 15 125.741 0.1 . 1 . . . . . 48 ARG N . 51230 1 378 . 1 . 1 49 49 LEU H H 1 9.038 0.01 . 1 . . . . . 49 LEU HN . 51230 1 379 . 1 . 1 49 49 LEU HD11 H 1 0.56 0.01 . 1 . . . . . 49 LEU MD1 . 51230 1 380 . 1 . 1 49 49 LEU HD12 H 1 0.56 0.01 . 1 . . . . . 49 LEU MD1 . 51230 1 381 . 1 . 1 49 49 LEU HD13 H 1 0.56 0.01 . 1 . . . . . 49 LEU MD1 . 51230 1 382 . 1 . 1 49 49 LEU HD21 H 1 0.587 0.01 . 1 . . . . . 49 LEU MD2 . 51230 1 383 . 1 . 1 49 49 LEU HD22 H 1 0.587 0.01 . 1 . . . . . 49 LEU MD2 . 51230 1 384 . 1 . 1 49 49 LEU HD23 H 1 0.587 0.01 . 1 . . . . . 49 LEU MD2 . 51230 1 385 . 1 . 1 49 49 LEU C C 13 174.081 0.1 . 1 . . . . . 49 LEU C . 51230 1 386 . 1 . 1 49 49 LEU CA C 13 52.236 0.1 . 1 . . . . . 49 LEU CA . 51230 1 387 . 1 . 1 49 49 LEU CB C 13 42.144 0.1 . 1 . . . . . 49 LEU CB . 51230 1 388 . 1 . 1 49 49 LEU CG C 13 26.385 0.1 . 1 . . . . . 49 LEU CG . 51230 1 389 . 1 . 1 49 49 LEU CD1 C 13 26.696 0.1 . 1 . . . . . 49 LEU CD1 . 51230 1 390 . 1 . 1 49 49 LEU CD2 C 13 23.25 0.1 . 1 . . . . . 49 LEU CD2 . 51230 1 391 . 1 . 1 49 49 LEU N N 15 123.418 0.1 . 1 . . . . . 49 LEU N . 51230 1 392 . 1 . 1 50 50 PHE H H 1 9.065 0.01 . 1 . . . . . 50 PHE HN . 51230 1 393 . 1 . 1 50 50 PHE C C 13 177.312 0.1 . 1 . . . . . 50 PHE C . 51230 1 394 . 1 . 1 50 50 PHE CA C 13 56.401 0.1 . 1 . . . . . 50 PHE CA . 51230 1 395 . 1 . 1 50 50 PHE CB C 13 40.378 0.1 . 1 . . . . . 50 PHE CB . 51230 1 396 . 1 . 1 50 50 PHE N N 15 122.628 0.1 . 1 . . . . . 50 PHE N . 51230 1 397 . 1 . 1 51 51 VAL H H 1 8.722 0.01 . 1 . . . . . 51 VAL HN . 51230 1 398 . 1 . 1 51 51 VAL HG11 H 1 0.684 0.01 . 1 . . . . . 51 VAL MG1 . 51230 1 399 . 1 . 1 51 51 VAL HG12 H 1 0.684 0.01 . 1 . . . . . 51 VAL MG1 . 51230 1 400 . 1 . 1 51 51 VAL HG13 H 1 0.684 0.01 . 1 . . . . . 51 VAL MG1 . 51230 1 401 . 1 . 1 51 51 VAL HG21 H 1 0.686 0.01 . 1 . . . . . 51 VAL MG2 . 51230 1 402 . 1 . 1 51 51 VAL HG22 H 1 0.686 0.01 . 1 . . . . . 51 VAL MG2 . 51230 1 403 . 1 . 1 51 51 VAL HG23 H 1 0.686 0.01 . 1 . . . . . 51 VAL MG2 . 51230 1 404 . 1 . 1 51 51 VAL C C 13 177.026 0.1 . 1 . . . . . 51 VAL C . 51230 1 405 . 1 . 1 51 51 VAL CA C 13 58.655 0.1 . 1 . . . . . 51 VAL CA . 51230 1 406 . 1 . 1 51 51 VAL CB C 13 36.093 0.1 . 1 . . . . . 51 VAL CB . 51230 1 407 . 1 . 1 51 51 VAL CG1 C 13 20.503 0.1 . 1 . . . . . 51 VAL CG1 . 51230 1 408 . 1 . 1 51 51 VAL CG2 C 13 17.943 0.1 . 1 . . . . . 51 VAL CG2 . 51230 1 409 . 1 . 1 51 51 VAL N N 15 114.72 0.1 . 1 . . . . . 51 VAL N . 51230 1 410 . 1 . 1 52 52 ASP H H 1 8.818 0.01 . 1 . . . . . 52 ASP HN . 51230 1 411 . 1 . 1 52 52 ASP C C 13 178.301 0.1 . 1 . . . . . 52 ASP C . 51230 1 412 . 1 . 1 52 52 ASP CA C 13 52.284 0.1 . 1 . . . . . 52 ASP CA . 51230 1 413 . 1 . 1 52 52 ASP CB C 13 41.625 0.1 . 1 . . . . . 52 ASP CB . 51230 1 414 . 1 . 1 52 52 ASP N N 15 123.561 0.1 . 1 . . . . . 52 ASP N . 51230 1 415 . 1 . 1 53 53 LYS H H 1 8.22 0.01 . 1 . . . . . 53 LYS HN . 51230 1 416 . 1 . 1 53 53 LYS C C 13 176.979 0.1 . 1 . . . . . 53 LYS C . 51230 1 417 . 1 . 1 53 53 LYS CA C 13 58.315 0.1 . 1 . . . . . 53 LYS CA . 51230 1 418 . 1 . 1 53 53 LYS CB C 13 31.886 0.1 . 1 . . . . . 53 LYS CB . 51230 1 419 . 1 . 1 53 53 LYS N N 15 115.922 0.1 . 1 . . . . . 53 LYS N . 51230 1 420 . 1 . 1 54 54 LEU H H 1 8.067 0.01 . 1 . . . . . 54 LEU HN . 51230 1 421 . 1 . 1 54 54 LEU HD11 H 1 0.851 0.01 . 1 . . . . . 54 LEU MD1 . 51230 1 422 . 1 . 1 54 54 LEU HD12 H 1 0.851 0.01 . 1 . . . . . 54 LEU MD1 . 51230 1 423 . 1 . 1 54 54 LEU HD13 H 1 0.851 0.01 . 1 . . . . . 54 LEU MD1 . 51230 1 424 . 1 . 1 54 54 LEU HD21 H 1 0.796 0.01 . 1 . . . . . 54 LEU MD2 . 51230 1 425 . 1 . 1 54 54 LEU HD22 H 1 0.796 0.01 . 1 . . . . . 54 LEU MD2 . 51230 1 426 . 1 . 1 54 54 LEU HD23 H 1 0.796 0.01 . 1 . . . . . 54 LEU MD2 . 51230 1 427 . 1 . 1 54 54 LEU C C 13 176.166 0.1 . 1 . . . . . 54 LEU C . 51230 1 428 . 1 . 1 54 54 LEU CA C 13 54.318 0.1 . 1 . . . . . 54 LEU CA . 51230 1 429 . 1 . 1 54 54 LEU CB C 13 41.278 0.1 . 1 . . . . . 54 LEU CB . 51230 1 430 . 1 . 1 54 54 LEU CG C 13 27.15 0.1 . 1 . . . . . 54 LEU CG . 51230 1 431 . 1 . 1 54 54 LEU CD1 C 13 24.017 0.1 . 1 . . . . . 54 LEU CD1 . 51230 1 432 . 1 . 1 54 54 LEU CD2 C 13 23.014 0.1 . 1 . . . . . 54 LEU CD2 . 51230 1 433 . 1 . 1 54 54 LEU N N 15 121.277 0.1 . 1 . . . . . 54 LEU N . 51230 1 434 . 1 . 1 55 55 ASP H H 1 8.192 0.01 . 1 . . . . . 55 ASP HN . 51230 1 435 . 1 . 1 55 55 ASP C C 13 173.358 0.1 . 1 . . . . . 55 ASP C . 51230 1 436 . 1 . 1 55 55 ASP CA C 13 55.445 0.1 . 1 . . . . . 55 ASP CA . 51230 1 437 . 1 . 1 55 55 ASP CB C 13 38.163 0.1 . 1 . . . . . 55 ASP CB . 51230 1 438 . 1 . 1 55 55 ASP N N 15 114.711 0.1 . 1 . . . . . 55 ASP N . 51230 1 439 . 1 . 1 56 56 ASN H H 1 8.18 0.01 . 1 . . . . . 56 ASN HN . 51230 1 440 . 1 . 1 56 56 ASN HD21 H 1 6.715 0.01 . 2 . . . . . 56 ASN HD21 . 51230 1 441 . 1 . 1 56 56 ASN HD22 H 1 7.348 0.01 . 2 . . . . . 56 ASN HD22 . 51230 1 442 . 1 . 1 56 56 ASN C C 13 176.347 0.1 . 1 . . . . . 56 ASN C . 51230 1 443 . 1 . 1 56 56 ASN CA C 13 51.242 0.1 . 1 . . . . . 56 ASN CA . 51230 1 444 . 1 . 1 56 56 ASN CB C 13 39.705 0.1 . 1 . . . . . 56 ASN CB . 51230 1 445 . 1 . 1 56 56 ASN N N 15 114.461 0.1 . 1 . . . . . 56 ASN N . 51230 1 446 . 1 . 1 56 56 ASN ND2 N 15 112.543 0.1 . 1 . . . . . 56 ASN ND2 . 51230 1 447 . 1 . 1 57 57 ILE H H 1 9.13 0.01 . 1 . . . . . 57 ILE HN . 51230 1 448 . 1 . 1 57 57 ILE HG21 H 1 1.02 0.01 . 1 . . . . . 57 ILE MG . 51230 1 449 . 1 . 1 57 57 ILE HG22 H 1 1.02 0.01 . 1 . . . . . 57 ILE MG . 51230 1 450 . 1 . 1 57 57 ILE HG23 H 1 1.02 0.01 . 1 . . . . . 57 ILE MG . 51230 1 451 . 1 . 1 57 57 ILE HD11 H 1 0.67 0.01 . 1 . . . . . 57 ILE MD . 51230 1 452 . 1 . 1 57 57 ILE HD12 H 1 0.67 0.01 . 1 . . . . . 57 ILE MD . 51230 1 453 . 1 . 1 57 57 ILE HD13 H 1 0.67 0.01 . 1 . . . . . 57 ILE MD . 51230 1 454 . 1 . 1 57 57 ILE C C 13 178.683 0.1 . 1 . . . . . 57 ILE C . 51230 1 455 . 1 . 1 57 57 ILE CA C 13 60.719 0.1 . 1 . . . . . 57 ILE CA . 51230 1 456 . 1 . 1 57 57 ILE CB C 13 34.618 0.1 . 1 . . . . . 57 ILE CB . 51230 1 457 . 1 . 1 57 57 ILE CG1 C 13 27.316 0.1 . 1 . . . . . 57 ILE CG1 . 51230 1 458 . 1 . 1 57 57 ILE CG2 C 13 20.17 0.1 . 1 . . . . . 57 ILE CG2 . 51230 1 459 . 1 . 1 57 57 ILE CD1 C 13 11.928 0.1 . 1 . . . . . 57 ILE CD1 . 51230 1 460 . 1 . 1 57 57 ILE N N 15 119.702 0.1 . 1 . . . . . 57 ILE N . 51230 1 461 . 1 . 1 58 58 ALA H H 1 9.56 0.01 . 1 . . . . . 58 ALA HN . 51230 1 462 . 1 . 1 58 58 ALA HB1 H 1 1.384 0.01 . 1 . . . . . 58 ALA MB . 51230 1 463 . 1 . 1 58 58 ALA HB2 H 1 1.384 0.01 . 1 . . . . . 58 ALA MB . 51230 1 464 . 1 . 1 58 58 ALA HB3 H 1 1.384 0.01 . 1 . . . . . 58 ALA MB . 51230 1 465 . 1 . 1 58 58 ALA C C 13 176.288 0.1 . 1 . . . . . 58 ALA C . 51230 1 466 . 1 . 1 58 58 ALA CA C 13 52.584 0.1 . 1 . . . . . 58 ALA CA . 51230 1 467 . 1 . 1 58 58 ALA CB C 13 21.707 0.1 . 1 . . . . . 58 ALA CB . 51230 1 468 . 1 . 1 58 58 ALA N N 15 131.864 0.1 . 1 . . . . . 58 ALA N . 51230 1 469 . 1 . 1 59 59 GLN H H 1 7.288 0.01 . 1 . . . . . 59 GLN HN . 51230 1 470 . 1 . 1 59 59 GLN C C 13 175.347 0.1 . 1 . . . . . 59 GLN C . 51230 1 471 . 1 . 1 59 59 GLN CA C 13 53.556 0.1 . 1 . . . . . 59 GLN CA . 51230 1 472 . 1 . 1 59 59 GLN CB C 13 33.241 0.1 . 1 . . . . . 59 GLN CB . 51230 1 473 . 1 . 1 59 59 GLN N N 15 114.175 0.1 . 1 . . . . . 59 GLN N . 51230 1 474 . 1 . 1 60 60 VAL H H 1 8.927 0.01 . 1 . . . . . 60 VAL HN . 51230 1 475 . 1 . 1 60 60 VAL HG11 H 1 0.819 0.01 . 1 . . . . . 60 VAL MG1 . 51230 1 476 . 1 . 1 60 60 VAL HG12 H 1 0.819 0.01 . 1 . . . . . 60 VAL MG1 . 51230 1 477 . 1 . 1 60 60 VAL HG13 H 1 0.819 0.01 . 1 . . . . . 60 VAL MG1 . 51230 1 478 . 1 . 1 60 60 VAL HG21 H 1 1.129 0.01 . 1 . . . . . 60 VAL MG2 . 51230 1 479 . 1 . 1 60 60 VAL HG22 H 1 1.129 0.01 . 1 . . . . . 60 VAL MG2 . 51230 1 480 . 1 . 1 60 60 VAL HG23 H 1 1.129 0.01 . 1 . . . . . 60 VAL MG2 . 51230 1 481 . 1 . 1 60 60 VAL C C 13 174.663 0.1 . 1 . . . . . 60 VAL C . 51230 1 482 . 1 . 1 60 60 VAL CA C 13 62.678 0.1 . 1 . . . . . 60 VAL CA . 51230 1 483 . 1 . 1 60 60 VAL CB C 13 40.5 0.1 . 1 . . . . . 60 VAL CB . 51230 1 484 . 1 . 1 60 60 VAL CG1 C 13 20.003 0.1 . 1 . . . . . 60 VAL CG1 . 51230 1 485 . 1 . 1 60 60 VAL CG2 C 13 22.173 0.1 . 1 . . . . . 60 VAL CG2 . 51230 1 486 . 1 . 1 60 60 VAL N N 15 125.632 0.1 . 1 . . . . . 60 VAL N . 51230 1 487 . 1 . 1 61 61 PRO C C 13 175.044 0.1 . 1 . . . . . 61 PRO C . 51230 1 488 . 1 . 1 61 61 PRO CA C 13 62.917 0.1 . 1 . . . . . 61 PRO CA . 51230 1 489 . 1 . 1 61 61 PRO CB C 13 32.499 0.1 . 1 . . . . . 61 PRO CB . 51230 1 490 . 1 . 1 62 62 ARG H H 1 9.327 0.01 . 1 . . . . . 62 ARG HN . 51230 1 491 . 1 . 1 62 62 ARG C C 13 175.465 0.1 . 1 . . . . . 62 ARG C . 51230 1 492 . 1 . 1 62 62 ARG CA C 13 54.786 0.1 . 1 . . . . . 62 ARG CA . 51230 1 493 . 1 . 1 62 62 ARG CB C 13 34.679 0.1 . 1 . . . . . 62 ARG CB . 51230 1 494 . 1 . 1 62 62 ARG N N 15 123.068 0.1 . 1 . . . . . 62 ARG N . 51230 1 495 . 1 . 1 63 63 VAL H H 1 8.52 0.01 . 1 . . . . . 63 VAL HN . 51230 1 496 . 1 . 1 63 63 VAL HG11 H 1 1.111 0.01 . 1 . . . . . 63 VAL MG1 . 51230 1 497 . 1 . 1 63 63 VAL HG12 H 1 1.111 0.01 . 1 . . . . . 63 VAL MG1 . 51230 1 498 . 1 . 1 63 63 VAL HG13 H 1 1.111 0.01 . 1 . . . . . 63 VAL MG1 . 51230 1 499 . 1 . 1 63 63 VAL HG21 H 1 1.266 0.01 . 1 . . . . . 63 VAL MG2 . 51230 1 500 . 1 . 1 63 63 VAL HG22 H 1 1.266 0.01 . 1 . . . . . 63 VAL MG2 . 51230 1 501 . 1 . 1 63 63 VAL HG23 H 1 1.266 0.01 . 1 . . . . . 63 VAL MG2 . 51230 1 502 . 1 . 1 63 63 VAL C C 13 176.235 0.1 . 1 . . . . . 63 VAL C . 51230 1 503 . 1 . 1 63 63 VAL CA C 13 62.971 0.1 . 1 . . . . . 63 VAL CA . 51230 1 504 . 1 . 1 63 63 VAL CB C 13 32.908 0.1 . 1 . . . . . 63 VAL CB . 51230 1 505 . 1 . 1 63 63 VAL CG1 C 13 22.332 0.1 . 1 . . . . . 63 VAL CG1 . 51230 1 506 . 1 . 1 63 63 VAL CG2 C 13 23.08 0.1 . 1 . . . . . 63 VAL CG2 . 51230 1 507 . 1 . 1 63 63 VAL N N 15 122.241 0.1 . 1 . . . . . 63 VAL N . 51230 1 508 . 1 . 1 64 64 GLY H H 1 8.758 0.01 . 1 . . . . . 64 GLY HN . 51230 1 509 . 1 . 1 64 64 GLY C C 13 180.643 0.1 . 1 . . . . . 64 GLY C . 51230 1 510 . 1 . 1 64 64 GLY CA C 13 47.294 0.1 . 1 . . . . . 64 GLY CA . 51230 1 511 . 1 . 1 64 64 GLY N N 15 122.035 0.1 . 1 . . . . . 64 GLY N . 51230 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51230 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name NOE600 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 12 '1H-15N heteronoe' . . . 51230 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 4 $software_4 . . 51230 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 LYS N N 15 . 1 1 2 2 LYS H H 1 0.461 0.027 . . . . . . . . . . 51230 1 2 . 1 1 3 3 THR N N 15 . 1 1 3 3 THR H H 1 0.704 0.003 . . . . . . . . . . 51230 1 3 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.698 0.002 . . . . . . . . . . 51230 1 4 . 1 1 5 5 TRP N N 15 . 1 1 5 5 TRP H H 1 0.758 0.002 . . . . . . . . . . 51230 1 5 . 1 1 7 7 GLU N N 15 . 1 1 7 7 GLU H H 1 0.783 0.003 . . . . . . . . . . 51230 1 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.783 0.003 . . . . . . . . . . 51230 1 7 . 1 1 9 9 VAL N N 15 . 1 1 9 9 VAL H H 1 0.786 0.002 . . . . . . . . . . 51230 1 8 . 1 1 10 10 GLY N N 15 . 1 1 10 10 GLY H H 1 0.750 0.003 . . . . . . . . . . 51230 1 9 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 0.787 0.003 . . . . . . . . . . 51230 1 10 . 1 1 12 12 SER N N 15 . 1 1 12 12 SER H H 1 0.719 0.002 . . . . . . . . . . 51230 1 11 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.778 0.002 . . . . . . . . . . 51230 1 12 . 1 1 14 14 GLU N N 15 . 1 1 14 14 GLU H H 1 0.719 0.003 . . . . . . . . . . 51230 1 13 . 1 1 15 15 GLU N N 15 . 1 1 15 15 GLU H H 1 0.739 0.002 . . . . . . . . . . 51230 1 14 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.740 0.002 . . . . . . . . . . 51230 1 15 . 1 1 17 17 LYS N N 15 . 1 1 17 17 LYS H H 1 0.790 0.002 . . . . . . . . . . 51230 1 16 . 1 1 18 18 LYS N N 15 . 1 1 18 18 LYS H H 1 0.737 0.002 . . . . . . . . . . 51230 1 17 . 1 1 19 19 VAL N N 15 . 1 1 19 19 VAL H H 1 0.747 0.003 . . . . . . . . . . 51230 1 18 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.772 0.002 . . . . . . . . . . 51230 1 19 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.784 0.002 . . . . . . . . . . 51230 1 20 . 1 1 22 22 GLN N N 15 . 1 1 22 22 GLN H H 1 0.736 0.002 . . . . . . . . . . 51230 1 21 . 1 1 23 23 ASP N N 15 . 1 1 23 23 ASP H H 1 0.768 0.003 . . . . . . . . . . 51230 1 22 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.766 0.003 . . . . . . . . . . 51230 1 23 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 0.738 0.003 . . . . . . . . . . 51230 1 24 . 1 1 27 27 ALA N N 15 . 1 1 27 27 ALA H H 1 0.733 0.002 . . . . . . . . . . 51230 1 25 . 1 1 28 28 GLN N N 15 . 1 1 28 28 GLN H H 1 0.729 0.004 . . . . . . . . . . 51230 1 26 . 1 1 29 29 ILE N N 15 . 1 1 29 29 ILE H H 1 0.682 0.002 . . . . . . . . . . 51230 1 27 . 1 1 30 30 ILE N N 15 . 1 1 30 30 ILE H H 1 0.762 0.003 . . . . . . . . . . 51230 1 28 . 1 1 31 31 VAL N N 15 . 1 1 31 31 VAL H H 1 0.781 0.003 . . . . . . . . . . 51230 1 29 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.758 0.003 . . . . . . . . . . 51230 1 30 . 1 1 34 34 VAL N N 15 . 1 1 34 34 VAL H H 1 0.727 0.002 . . . . . . . . . . 51230 1 31 . 1 1 35 35 GLY N N 15 . 1 1 35 35 GLY H H 1 0.734 0.003 . . . . . . . . . . 51230 1 32 . 1 1 36 36 THR N N 15 . 1 1 36 36 THR H H 1 0.750 0.002 . . . . . . . . . . 51230 1 33 . 1 1 37 37 ILE N N 15 . 1 1 37 37 ILE H H 1 0.726 0.002 . . . . . . . . . . 51230 1 34 . 1 1 38 38 VAL N N 15 . 1 1 38 38 VAL H H 1 0.671 0.003 . . . . . . . . . . 51230 1 35 . 1 1 39 39 THR N N 15 . 1 1 39 39 THR H H 1 0.648 0.002 . . . . . . . . . . 51230 1 36 . 1 1 40 40 MET N N 15 . 1 1 40 40 MET H H 1 0.663 0.003 . . . . . . . . . . 51230 1 37 . 1 1 41 41 GLU N N 15 . 1 1 41 41 GLU H H 1 0.623 0.002 . . . . . . . . . . 51230 1 38 . 1 1 42 42 TYR N N 15 . 1 1 42 42 TYR H H 1 0.653 0.002 . . . . . . . . . . 51230 1 39 . 1 1 43 43 ARG N N 15 . 1 1 43 43 ARG H H 1 0.760 0.006 . . . . . . . . . . 51230 1 40 . 1 1 44 44 ILE N N 15 . 1 1 44 44 ILE H H 1 0.696 0.003 . . . . . . . . . . 51230 1 41 . 1 1 45 45 ASP N N 15 . 1 1 45 45 ASP H H 1 0.722 0.003 . . . . . . . . . . 51230 1 42 . 1 1 46 46 ARG N N 15 . 1 1 46 46 ARG H H 1 0.764 0.003 . . . . . . . . . . 51230 1 43 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 0.756 0.004 . . . . . . . . . . 51230 1 44 . 1 1 48 48 ARG N N 15 . 1 1 48 48 ARG H H 1 0.723 0.003 . . . . . . . . . . 51230 1 45 . 1 1 49 49 LEU N N 15 . 1 1 49 49 LEU H H 1 0.723 0.003 . . . . . . . . . . 51230 1 46 . 1 1 50 50 PHE N N 15 . 1 1 50 50 PHE H H 1 0.738 0.003 . . . . . . . . . . 51230 1 47 . 1 1 51 51 VAL N N 15 . 1 1 51 51 VAL H H 1 0.731 0.004 . . . . . . . . . . 51230 1 48 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.787 0.003 . . . . . . . . . . 51230 1 49 . 1 1 53 53 LYS N N 15 . 1 1 53 53 LYS H H 1 0.764 0.003 . . . . . . . . . . 51230 1 50 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 0.733 0.003 . . . . . . . . . . 51230 1 51 . 1 1 55 55 ASP N N 15 . 1 1 55 55 ASP H H 1 0.778 0.003 . . . . . . . . . . 51230 1 52 . 1 1 56 56 ASN N N 15 . 1 1 56 56 ASN H H 1 0.703 0.002 . . . . . . . . . . 51230 1 53 . 1 1 57 57 ILE N N 15 . 1 1 57 57 ILE H H 1 0.772 0.003 . . . . . . . . . . 51230 1 54 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.771 0.003 . . . . . . . . . . 51230 1 55 . 1 1 59 59 GLN N N 15 . 1 1 59 59 GLN H H 1 0.711 0.002 . . . . . . . . . . 51230 1 56 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.745 0.003 . . . . . . . . . . 51230 1 57 . 1 1 62 62 ARG N N 15 . 1 1 62 62 ARG H H 1 0.707 0.003 . . . . . . . . . . 51230 1 58 . 1 1 63 63 VAL N N 15 . 1 1 63 63 VAL H H 1 0.785 0.003 . . . . . . . . . . 51230 1 59 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.761 0.006 . . . . . . . . . . 51230 1 stop_ save_ save_heteronucl_NOEs_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_2 _Heteronucl_NOE_list.Entry_ID 51230 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name NOE750 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 750 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 13 '1H-15N heteronoe' . . . 51230 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 4 $software_4 . . 51230 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 LYS N N 15 . 1 1 2 2 LYS H H 1 0.533 0.029 . . . . . . . . . . 51230 2 2 . 1 1 3 3 THR N N 15 . 1 1 3 3 THR H H 1 0.711 0.003 . . . . . . . . . . 51230 2 3 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.847 0.002 . . . . . . . . . . 51230 2 4 . 1 1 5 5 TRP N N 15 . 1 1 5 5 TRP H H 1 0.821 0.002 . . . . . . . . . . 51230 2 5 . 1 1 7 7 GLU N N 15 . 1 1 7 7 GLU H H 1 0.787 0.002 . . . . . . . . . . 51230 2 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.793 0.002 . . . . . . . . . . 51230 2 7 . 1 1 9 9 VAL N N 15 . 1 1 9 9 VAL H H 1 0.795 0.002 . . . . . . . . . . 51230 2 8 . 1 1 10 10 GLY N N 15 . 1 1 10 10 GLY H H 1 0.810 0.003 . . . . . . . . . . 51230 2 9 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 0.838 0.002 . . . . . . . . . . 51230 2 10 . 1 1 12 12 SER N N 15 . 1 1 12 12 SER H H 1 0.842 0.002 . . . . . . . . . . 51230 2 11 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.780 0.002 . . . . . . . . . . 51230 2 12 . 1 1 14 14 GLU N N 15 . 1 1 14 14 GLU H H 1 0.795 0.003 . . . . . . . . . . 51230 2 13 . 1 1 15 15 GLU N N 15 . 1 1 15 15 GLU H H 1 0.756 0.002 . . . . . . . . . . 51230 2 14 . 1 1 16 16 ALA N N 15 . 1 1 16 16 ALA H H 1 0.760 0.002 . . . . . . . . . . 51230 2 15 . 1 1 17 17 LYS N N 15 . 1 1 17 17 LYS H H 1 0.783 0.002 . . . . . . . . . . 51230 2 16 . 1 1 18 18 LYS N N 15 . 1 1 18 18 LYS H H 1 0.823 0.002 . . . . . . . . . . 51230 2 17 . 1 1 19 19 VAL N N 15 . 1 1 19 19 VAL H H 1 0.782 0.002 . . . . . . . . . . 51230 2 18 . 1 1 20 20 ILE N N 15 . 1 1 20 20 ILE H H 1 0.803 0.003 . . . . . . . . . . 51230 2 19 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 0.797 0.002 . . . . . . . . . . 51230 2 20 . 1 1 22 22 GLN N N 15 . 1 1 22 22 GLN H H 1 0.806 0.002 . . . . . . . . . . 51230 2 21 . 1 1 23 23 ASP N N 15 . 1 1 23 23 ASP H H 1 0.794 0.002 . . . . . . . . . . 51230 2 22 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.824 0.003 . . . . . . . . . . 51230 2 23 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 0.828 0.003 . . . . . . . . . . 51230 2 24 . 1 1 27 27 ALA N N 15 . 1 1 27 27 ALA H H 1 0.864 0.003 . . . . . . . . . . 51230 2 25 . 1 1 28 28 GLN N N 15 . 1 1 28 28 GLN H H 1 0.796 0.004 . . . . . . . . . . 51230 2 26 . 1 1 29 29 ILE N N 15 . 1 1 29 29 ILE H H 1 0.815 0.003 . . . . . . . . . . 51230 2 27 . 1 1 30 30 ILE N N 15 . 1 1 30 30 ILE H H 1 0.798 0.003 . . . . . . . . . . 51230 2 28 . 1 1 31 31 VAL N N 15 . 1 1 31 31 VAL H H 1 0.785 0.003 . . . . . . . . . . 51230 2 29 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.833 0.003 . . . . . . . . . . 51230 2 30 . 1 1 34 34 VAL N N 15 . 1 1 34 34 VAL H H 1 0.757 0.002 . . . . . . . . . . 51230 2 31 . 1 1 35 35 GLY N N 15 . 1 1 35 35 GLY H H 1 0.763 0.003 . . . . . . . . . . 51230 2 32 . 1 1 36 36 THR N N 15 . 1 1 36 36 THR H H 1 0.790 0.002 . . . . . . . . . . 51230 2 33 . 1 1 37 37 ILE N N 15 . 1 1 37 37 ILE H H 1 0.808 0.002 . . . . . . . . . . 51230 2 34 . 1 1 38 38 VAL N N 15 . 1 1 38 38 VAL H H 1 0.784 0.003 . . . . . . . . . . 51230 2 35 . 1 1 39 39 THR N N 15 . 1 1 39 39 THR H H 1 0.730 0.003 . . . . . . . . . . 51230 2 36 . 1 1 40 40 MET N N 15 . 1 1 40 40 MET H H 1 0.711 0.003 . . . . . . . . . . 51230 2 37 . 1 1 41 41 GLU N N 15 . 1 1 41 41 GLU H H 1 0.721 0.002 . . . . . . . . . . 51230 2 38 . 1 1 42 42 TYR N N 15 . 1 1 42 42 TYR H H 1 0.723 0.003 . . . . . . . . . . 51230 2 39 . 1 1 43 43 ARG N N 15 . 1 1 43 43 ARG H H 1 0.809 0.006 . . . . . . . . . . 51230 2 40 . 1 1 44 44 ILE N N 15 . 1 1 44 44 ILE H H 1 0.832 0.004 . . . . . . . . . . 51230 2 41 . 1 1 45 45 ASP N N 15 . 1 1 45 45 ASP H H 1 0.808 0.004 . . . . . . . . . . 51230 2 42 . 1 1 46 46 ARG N N 15 . 1 1 46 46 ARG H H 1 0.825 0.003 . . . . . . . . . . 51230 2 43 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 0.812 0.004 . . . . . . . . . . 51230 2 44 . 1 1 48 48 ARG N N 15 . 1 1 48 48 ARG H H 1 0.777 0.003 . . . . . . . . . . 51230 2 45 . 1 1 49 49 LEU N N 15 . 1 1 49 49 LEU H H 1 0.801 0.003 . . . . . . . . . . 51230 2 46 . 1 1 50 50 PHE N N 15 . 1 1 50 50 PHE H H 1 0.820 0.003 . . . . . . . . . . 51230 2 47 . 1 1 51 51 VAL N N 15 . 1 1 51 51 VAL H H 1 0.777 0.003 . . . . . . . . . . 51230 2 48 . 1 1 52 52 ASP N N 15 . 1 1 52 52 ASP H H 1 0.832 0.003 . . . . . . . . . . 51230 2 49 . 1 1 53 53 LYS N N 15 . 1 1 53 53 LYS H H 1 0.768 0.003 . . . . . . . . . . 51230 2 50 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 0.760 0.005 . . . . . . . . . . 51230 2 51 . 1 1 55 55 ASP N N 15 . 1 1 55 55 ASP H H 1 0.801 0.003 . . . . . . . . . . 51230 2 52 . 1 1 56 56 ASN N N 15 . 1 1 56 56 ASN H H 1 0.786 0.003 . . . . . . . . . . 51230 2 53 . 1 1 57 57 ILE N N 15 . 1 1 57 57 ILE H H 1 0.864 0.003 . . . . . . . . . . 51230 2 54 . 1 1 58 58 ALA N N 15 . 1 1 58 58 ALA H H 1 0.818 0.003 . . . . . . . . . . 51230 2 55 . 1 1 59 59 GLN N N 15 . 1 1 59 59 GLN H H 1 0.788 0.002 . . . . . . . . . . 51230 2 56 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.758 0.003 . . . . . . . . . . 51230 2 57 . 1 1 62 62 ARG N N 15 . 1 1 62 62 ARG H H 1 0.830 0.003 . . . . . . . . . . 51230 2 58 . 1 1 63 63 VAL N N 15 . 1 1 63 63 VAL H H 1 0.823 0.002 . . . . . . . . . . 51230 2 59 . 1 1 64 64 GLY N N 15 . 1 1 64 64 GLY H H 1 0.823 0.007 . . . . . . . . . . 51230 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51230 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name T1_600 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 8 'T1/R1 relaxation' . . . 51230 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 4 $software_4 . . 51230 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LYS N N 15 1.94 0.14 . . . . . 51230 1 2 . 1 1 3 3 THR N N 15 2.23 0.05 . . . . . 51230 1 3 . 1 1 4 4 GLU N N 15 2.28 0.03 . . . . . 51230 1 4 . 1 1 5 5 TRP N N 15 2.24 0.02 . . . . . 51230 1 5 . 1 1 7 7 GLU N N 15 2.21 0.04 . . . . . 51230 1 6 . 1 1 8 8 LEU N N 15 2.34 0.04 . . . . . 51230 1 7 . 1 1 9 9 VAL N N 15 2.31 0.03 . . . . . 51230 1 8 . 1 1 10 10 GLY N N 15 2.29 0.01 . . . . . 51230 1 9 . 1 1 11 11 LYS N N 15 2.28 0.03 . . . . . 51230 1 10 . 1 1 12 12 SER N N 15 2.17 0.02 . . . . . 51230 1 11 . 1 1 13 13 VAL N N 15 2.22 0.01 . . . . . 51230 1 12 . 1 1 14 14 GLU N N 15 2.16 0.02 . . . . . 51230 1 13 . 1 1 15 15 GLU N N 15 2.23 0.02 . . . . . 51230 1 14 . 1 1 16 16 ALA N N 15 2.27 0.02 . . . . . 51230 1 15 . 1 1 17 17 LYS N N 15 2.24 0.02 . . . . . 51230 1 16 . 1 1 18 18 LYS N N 15 2.22 0.01 . . . . . 51230 1 17 . 1 1 19 19 VAL N N 15 2.23 0.02 . . . . . 51230 1 18 . 1 1 20 20 ILE N N 15 2.31 0.02 . . . . . 51230 1 19 . 1 1 21 21 LEU N N 15 2.33 0.02 . . . . . 51230 1 20 . 1 1 22 22 GLN N N 15 2.25 0.02 . . . . . 51230 1 21 . 1 1 23 23 ASP N N 15 2.20 0.02 . . . . . 51230 1 22 . 1 1 24 24 LYS N N 15 2.19 0.01 . . . . . 51230 1 23 . 1 1 26 26 GLU N N 15 2.28 0.03 . . . . . 51230 1 24 . 1 1 27 27 ALA N N 15 2.35 0.03 . . . . . 51230 1 25 . 1 1 28 28 GLN N N 15 2.17 0.05 . . . . . 51230 1 26 . 1 1 29 29 ILE N N 15 2.10 0.02 . . . . . 51230 1 27 . 1 1 30 30 ILE N N 15 2.32 0.03 . . . . . 51230 1 28 . 1 1 31 31 VAL N N 15 2.19 0.02 . . . . . 51230 1 29 . 1 1 32 32 LEU N N 15 2.31 0.02 . . . . . 51230 1 30 . 1 1 34 34 VAL N N 15 2.25 0.04 . . . . . 51230 1 31 . 1 1 35 35 GLY N N 15 2.25 0.07 . . . . . 51230 1 32 . 1 1 36 36 THR N N 15 2.21 0.05 . . . . . 51230 1 33 . 1 1 37 37 ILE N N 15 2.09 0.02 . . . . . 51230 1 34 . 1 1 38 38 VAL N N 15 2.01 0.01 . . . . . 51230 1 35 . 1 1 39 39 THR N N 15 2.01 0.04 . . . . . 51230 1 36 . 1 1 40 40 MET N N 15 1.94 0.10 . . . . . 51230 1 37 . 1 1 41 41 GLU N N 15 2.03 0.05 . . . . . 51230 1 38 . 1 1 42 42 TYR N N 15 2.03 0.03 . . . . . 51230 1 39 . 1 1 43 43 ARG N N 15 2.15 0.04 . . . . . 51230 1 40 . 1 1 44 44 ILE N N 15 2.09 0.02 . . . . . 51230 1 41 . 1 1 45 45 ASP N N 15 2.37 0.03 . . . . . 51230 1 42 . 1 1 46 46 ARG N N 15 2.36 0.04 . . . . . 51230 1 43 . 1 1 47 47 VAL N N 15 2.33 0.04 . . . . . 51230 1 44 . 1 1 48 48 ARG N N 15 2.24 0.08 . . . . . 51230 1 45 . 1 1 49 49 LEU N N 15 2.24 0.05 . . . . . 51230 1 46 . 1 1 50 50 PHE N N 15 2.20 0.06 . . . . . 51230 1 47 . 1 1 51 51 VAL N N 15 2.30 0.02 . . . . . 51230 1 48 . 1 1 52 52 ASP N N 15 2.28 0.04 . . . . . 51230 1 49 . 1 1 53 53 LYS N N 15 2.19 0.05 . . . . . 51230 1 50 . 1 1 54 54 LEU N N 15 2.25 0.02 . . . . . 51230 1 51 . 1 1 55 55 ASP N N 15 2.30 0.02 . . . . . 51230 1 52 . 1 1 56 56 ASN N N 15 2.27 0.03 . . . . . 51230 1 53 . 1 1 57 57 ILE N N 15 2.23 0.02 . . . . . 51230 1 54 . 1 1 58 58 ALA N N 15 2.37 0.03 . . . . . 51230 1 55 . 1 1 59 59 GLN N N 15 2.12 0.03 . . . . . 51230 1 56 . 1 1 60 60 VAL N N 15 2.27 0.07 . . . . . 51230 1 57 . 1 1 62 62 ARG N N 15 2.31 0.03 . . . . . 51230 1 58 . 1 1 63 63 VAL N N 15 2.29 0.01 . . . . . 51230 1 59 . 1 1 64 64 GLY N N 15 2.41 0.06 . . . . . 51230 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 51230 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name T1_750 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 750 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 9 'T1/R1 relaxation' . . . 51230 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 4 $software_4 . . 51230 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LYS N N 15 1.74 0.11 . . . . . 51230 2 2 . 1 1 3 3 THR N N 15 1.89 0.04 . . . . . 51230 2 3 . 1 1 4 4 GLU N N 15 1.96 0.02 . . . . . 51230 2 4 . 1 1 5 5 TRP N N 15 1.91 0.00 . . . . . 51230 2 5 . 1 1 7 7 GLU N N 15 1.87 0.01 . . . . . 51230 2 6 . 1 1 8 8 LEU N N 15 1.96 0.01 . . . . . 51230 2 7 . 1 1 9 9 VAL N N 15 1.99 0.00 . . . . . 51230 2 8 . 1 1 10 10 GLY N N 15 1.92 0.00 . . . . . 51230 2 9 . 1 1 11 11 LYS N N 15 1.91 0.01 . . . . . 51230 2 10 . 1 1 12 12 SER N N 15 1.83 0.02 . . . . . 51230 2 11 . 1 1 13 13 VAL N N 15 1.88 0.01 . . . . . 51230 2 12 . 1 1 14 14 GLU N N 15 1.77 0.01 . . . . . 51230 2 13 . 1 1 15 15 GLU N N 15 1.87 0.01 . . . . . 51230 2 14 . 1 1 16 16 ALA N N 15 1.91 0.01 . . . . . 51230 2 15 . 1 1 17 17 LYS N N 15 1.86 0.01 . . . . . 51230 2 16 . 1 1 18 18 LYS N N 15 1.86 0.00 . . . . . 51230 2 17 . 1 1 19 19 VAL N N 15 1.86 0.00 . . . . . 51230 2 18 . 1 1 20 20 ILE N N 15 1.93 0.00 . . . . . 51230 2 19 . 1 1 21 21 LEU N N 15 1.94 0.00 . . . . . 51230 2 20 . 1 1 22 22 GLN N N 15 1.89 0.00 . . . . . 51230 2 21 . 1 1 23 23 ASP N N 15 1.82 0.01 . . . . . 51230 2 22 . 1 1 24 24 LYS N N 15 1.83 0.01 . . . . . 51230 2 23 . 1 1 26 26 GLU N N 15 1.94 0.01 . . . . . 51230 2 24 . 1 1 27 27 ALA N N 15 1.98 0.01 . . . . . 51230 2 25 . 1 1 28 28 GLN N N 15 1.77 0.01 . . . . . 51230 2 26 . 1 1 29 29 ILE N N 15 1.75 0.00 . . . . . 51230 2 27 . 1 1 30 30 ILE N N 15 1.95 0.01 . . . . . 51230 2 28 . 1 1 31 31 VAL N N 15 1.86 0.01 . . . . . 51230 2 29 . 1 1 32 32 LEU N N 15 1.95 0.01 . . . . . 51230 2 30 . 1 1 34 34 VAL N N 15 1.91 0.01 . . . . . 51230 2 31 . 1 1 35 35 GLY N N 15 1.87 0.05 . . . . . 51230 2 32 . 1 1 36 36 THR N N 15 1.91 0.04 . . . . . 51230 2 33 . 1 1 37 37 ILE N N 15 1.78 0.01 . . . . . 51230 2 34 . 1 1 38 38 VAL N N 15 1.76 0.01 . . . . . 51230 2 35 . 1 1 39 39 THR N N 15 1.72 0.04 . . . . . 51230 2 36 . 1 1 40 40 MET N N 15 1.65 0.08 . . . . . 51230 2 37 . 1 1 41 41 GLU N N 15 1.74 0.05 . . . . . 51230 2 38 . 1 1 42 42 TYR N N 15 1.74 0.03 . . . . . 51230 2 39 . 1 1 43 43 ARG N N 15 1.88 0.05 . . . . . 51230 2 40 . 1 1 44 44 ILE N N 15 1.72 0.01 . . . . . 51230 2 41 . 1 1 45 45 ASP N N 15 2.01 0.02 . . . . . 51230 2 42 . 1 1 46 46 ARG N N 15 1.97 0.03 . . . . . 51230 2 43 . 1 1 47 47 VAL N N 15 1.95 0.03 . . . . . 51230 2 44 . 1 1 48 48 ARG N N 15 1.87 0.05 . . . . . 51230 2 45 . 1 1 49 49 LEU N N 15 1.86 0.02 . . . . . 51230 2 46 . 1 1 50 50 PHE N N 15 1.83 0.03 . . . . . 51230 2 47 . 1 1 51 51 VAL N N 15 1.91 0.01 . . . . . 51230 2 48 . 1 1 52 52 ASP N N 15 1.91 0.00 . . . . . 51230 2 49 . 1 1 53 53 LYS N N 15 1.88 0.03 . . . . . 51230 2 50 . 1 1 54 54 LEU N N 15 1.92 0.01 . . . . . 51230 2 51 . 1 1 55 55 ASP N N 15 1.93 0.01 . . . . . 51230 2 52 . 1 1 56 56 ASN N N 15 1.90 0.00 . . . . . 51230 2 53 . 1 1 57 57 ILE N N 15 1.86 0.01 . . . . . 51230 2 54 . 1 1 58 58 ALA N N 15 1.99 0.01 . . . . . 51230 2 55 . 1 1 59 59 GLN N N 15 1.80 0.02 . . . . . 51230 2 56 . 1 1 60 60 VAL N N 15 1.88 0.04 . . . . . 51230 2 57 . 1 1 62 62 ARG N N 15 1.94 0.03 . . . . . 51230 2 58 . 1 1 63 63 VAL N N 15 1.95 0.01 . . . . . 51230 2 59 . 1 1 64 64 GLY N N 15 2.05 0.04 . . . . . 51230 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51230 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name T2_600 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'Direct measurement with thermocouple' _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 8 'T1/R1 relaxation' . . . 51230 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 4 $software_4 . . 51230 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LYS N N 15 12.86 3.75 . . . . . . . 51230 1 2 . 1 1 3 3 THR N N 15 6.71 0.25 . . . . . . . 51230 1 3 . 1 1 4 4 GLU N N 15 5.63 0.11 . . . . . . . 51230 1 4 . 1 1 5 5 TRP N N 15 5.77 0.06 . . . . . . . 51230 1 5 . 1 1 7 7 GLU N N 15 5.92 0.05 . . . . . . . 51230 1 6 . 1 1 8 8 LEU N N 15 5.93 0.05 . . . . . . . 51230 1 7 . 1 1 9 9 VAL N N 15 5.82 0.05 . . . . . . . 51230 1 8 . 1 1 10 10 GLY N N 15 5.62 0.03 . . . . . . . 51230 1 9 . 1 1 11 11 LYS N N 15 5.77 0.05 . . . . . . . 51230 1 10 . 1 1 12 12 SER N N 15 5.32 0.06 . . . . . . . 51230 1 11 . 1 1 13 13 VAL N N 15 6.46 0.45 . . . . . . . 51230 1 12 . 1 1 14 14 GLU N N 15 5.51 0.08 . . . . . . . 51230 1 13 . 1 1 15 15 GLU N N 15 5.84 0.07 . . . . . . . 51230 1 14 . 1 1 16 16 ALA N N 15 5.91 0.05 . . . . . . . 51230 1 15 . 1 1 17 17 LYS N N 15 5.71 0.04 . . . . . . . 51230 1 16 . 1 1 18 18 LYS N N 15 5.67 0.01 . . . . . . . 51230 1 17 . 1 1 19 19 VAL N N 15 5.81 0.04 . . . . . . . 51230 1 18 . 1 1 20 20 ILE N N 15 5.99 0.04 . . . . . . . 51230 1 19 . 1 1 21 21 LEU N N 15 5.93 0.02 . . . . . . . 51230 1 20 . 1 1 22 22 GLN N N 15 5.71 0.04 . . . . . . . 51230 1 21 . 1 1 23 23 ASP N N 15 5.80 0.05 . . . . . . . 51230 1 22 . 1 1 24 24 LYS N N 15 7.46 0.05 . . . . . . . 51230 1 23 . 1 1 26 26 GLU N N 15 8.13 0.08 . . . . . . . 51230 1 24 . 1 1 27 27 ALA N N 15 6.99 0.05 . . . . . . . 51230 1 25 . 1 1 28 28 GLN N N 15 5.79 0.06 . . . . . . . 51230 1 26 . 1 1 29 29 ILE N N 15 5.21 0.03 . . . . . . . 51230 1 27 . 1 1 30 30 ILE N N 15 5.21 0.07 . . . . . . . 51230 1 28 . 1 1 31 31 VAL N N 15 5.05 0.05 . . . . . . . 51230 1 29 . 1 1 32 32 LEU N N 15 5.47 0.06 . . . . . . . 51230 1 30 . 1 1 34 34 VAL N N 15 5.83 0.07 . . . . . . . 51230 1 31 . 1 1 35 35 GLY N N 15 5.52 0.22 . . . . . . . 51230 1 32 . 1 1 36 36 THR N N 15 5.38 0.19 . . . . . . . 51230 1 33 . 1 1 37 37 ILE N N 15 5.11 0.07 . . . . . . . 51230 1 34 . 1 1 38 38 VAL N N 15 5.45 0.04 . . . . . . . 51230 1 35 . 1 1 39 39 THR N N 15 6.56 0.24 . . . . . . . 51230 1 36 . 1 1 40 40 MET N N 15 5.57 0.46 . . . . . . . 51230 1 37 . 1 1 41 41 GLU N N 15 5.11 0.20 . . . . . . . 51230 1 38 . 1 1 42 42 TYR N N 15 5.32 0.12 . . . . . . . 51230 1 39 . 1 1 43 43 ARG N N 15 5.73 0.09 . . . . . . . 51230 1 40 . 1 1 44 44 ILE N N 15 12.56 0.74 . . . . . . . 51230 1 41 . 1 1 45 45 ASP N N 15 8.41 0.11 . . . . . . . 51230 1 42 . 1 1 46 46 ARG N N 15 6.17 0.09 . . . . . . . 51230 1 43 . 1 1 47 47 VAL N N 15 8.26 0.11 . . . . . . . 51230 1 44 . 1 1 48 48 ARG N N 15 5.58 0.23 . . . . . . . 51230 1 45 . 1 1 49 49 LEU N N 15 5.88 0.07 . . . . . . . 51230 1 46 . 1 1 50 50 PHE N N 15 5.56 0.14 . . . . . . . 51230 1 47 . 1 1 51 51 VAL N N 15 5.92 0.06 . . . . . . . 51230 1 48 . 1 1 52 52 ASP N N 15 6.22 0.05 . . . . . . . 51230 1 49 . 1 1 53 53 LYS N N 15 5.06 0.14 . . . . . . . 51230 1 50 . 1 1 54 54 LEU N N 15 5.69 0.03 . . . . . . . 51230 1 51 . 1 1 55 55 ASP N N 15 5.91 0.06 . . . . . . . 51230 1 52 . 1 1 56 56 ASN N N 15 5.95 0.10 . . . . . . . 51230 1 53 . 1 1 57 57 ILE N N 15 5.77 0.04 . . . . . . . 51230 1 54 . 1 1 58 58 ALA N N 15 5.76 0.05 . . . . . . . 51230 1 55 . 1 1 59 59 GLN N N 15 5.28 0.14 . . . . . . . 51230 1 56 . 1 1 60 60 VAL N N 15 5.44 0.18 . . . . . . . 51230 1 57 . 1 1 62 62 ARG N N 15 5.96 0.14 . . . . . . . 51230 1 58 . 1 1 63 63 VAL N N 15 5.95 0.05 . . . . . . . 51230 1 59 . 1 1 64 64 GLY N N 15 6.40 0.16 . . . . . . . 51230 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 51230 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name T2_750 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method 'Direct measurement with thermocouple' _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 750 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 11 'T2/R2 relaxation' . . . 51230 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 4 $software_4 . . 51230 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LYS N N 15 11.38 1.50 . . . . . . . 51230 2 2 . 1 1 3 3 THR N N 15 6.27 0.23 . . . . . . . 51230 2 3 . 1 1 4 4 GLU N N 15 6.17 0.11 . . . . . . . 51230 2 4 . 1 1 5 5 TRP N N 15 6.15 0.05 . . . . . . . 51230 2 5 . 1 1 7 7 GLU N N 15 6.72 0.04 . . . . . . . 51230 2 6 . 1 1 8 8 LEU N N 15 6.57 0.04 . . . . . . . 51230 2 7 . 1 1 9 9 VAL N N 15 6.16 0.02 . . . . . . . 51230 2 8 . 1 1 10 10 GLY N N 15 6.35 0.04 . . . . . . . 51230 2 9 . 1 1 11 11 LYS N N 15 6.41 0.03 . . . . . . . 51230 2 10 . 1 1 12 12 SER N N 15 6.55 0.08 . . . . . . . 51230 2 11 . 1 1 13 13 VAL N N 15 6.80 0.04 . . . . . . . 51230 2 12 . 1 1 14 14 GLU N N 15 6.07 0.18 . . . . . . . 51230 2 13 . 1 1 15 15 GLU N N 15 6.65 0.08 . . . . . . . 51230 2 14 . 1 1 16 16 ALA N N 15 6.55 0.03 . . . . . . . 51230 2 15 . 1 1 17 17 LYS N N 15 6.61 0.03 . . . . . . . 51230 2 16 . 1 1 18 18 LYS N N 15 6.92 0.03 . . . . . . . 51230 2 17 . 1 1 19 19 VAL N N 15 6.17 0.01 . . . . . . . 51230 2 18 . 1 1 20 20 ILE N N 15 6.67 0.02 . . . . . . . 51230 2 19 . 1 1 21 21 LEU N N 15 7.03 0.03 . . . . . . . 51230 2 20 . 1 1 22 22 GLN N N 15 6.52 0.02 . . . . . . . 51230 2 21 . 1 1 23 23 ASP N N 15 6.53 0.05 . . . . . . . 51230 2 22 . 1 1 24 24 LYS N N 15 8.66 0.07 . . . . . . . 51230 2 23 . 1 1 26 26 GLU N N 15 10.17 0.07 . . . . . . . 51230 2 24 . 1 1 27 27 ALA N N 15 7.94 0.07 . . . . . . . 51230 2 25 . 1 1 28 28 GLN N N 15 6.38 0.07 . . . . . . . 51230 2 26 . 1 1 29 29 ILE N N 15 5.81 0.04 . . . . . . . 51230 2 27 . 1 1 30 30 ILE N N 15 6.01 0.08 . . . . . . . 51230 2 28 . 1 1 31 31 VAL N N 15 5.30 0.02 . . . . . . . 51230 2 29 . 1 1 32 32 LEU N N 15 6.04 0.05 . . . . . . . 51230 2 30 . 1 1 34 34 VAL N N 15 6.48 0.06 . . . . . . . 51230 2 31 . 1 1 35 35 GLY N N 15 6.80 0.31 . . . . . . . 51230 2 32 . 1 1 36 36 THR N N 15 5.36 0.20 . . . . . . . 51230 2 33 . 1 1 37 37 ILE N N 15 5.41 0.04 . . . . . . . 51230 2 34 . 1 1 38 38 VAL N N 15 6.56 0.10 . . . . . . . 51230 2 35 . 1 1 39 39 THR N N 15 6.73 0.27 . . . . . . . 51230 2 36 . 1 1 40 40 MET N N 15 7.07 0.57 . . . . . . . 51230 2 37 . 1 1 41 41 GLU N N 15 5.85 0.26 . . . . . . . 51230 2 38 . 1 1 42 42 TYR N N 15 6.12 0.15 . . . . . . . 51230 2 39 . 1 1 43 43 ARG N N 15 9.07 0.23 . . . . . . . 51230 2 40 . 1 1 44 44 ILE N N 15 17.21 0.14 . . . . . . . 51230 2 41 . 1 1 45 45 ASP N N 15 11.33 0.23 . . . . . . . 51230 2 42 . 1 1 46 46 ARG N N 15 7.05 0.19 . . . . . . . 51230 2 43 . 1 1 47 47 VAL N N 15 10.35 0.21 . . . . . . . 51230 2 44 . 1 1 48 48 ARG N N 15 6.28 0.30 . . . . . . . 51230 2 45 . 1 1 49 49 LEU N N 15 6.79 0.11 . . . . . . . 51230 2 46 . 1 1 50 50 PHE N N 15 5.90 0.19 . . . . . . . 51230 2 47 . 1 1 51 51 VAL N N 15 6.96 0.07 . . . . . . . 51230 2 48 . 1 1 52 52 ASP N N 15 6.98 0.03 . . . . . . . 51230 2 49 . 1 1 53 53 LYS N N 15 5.75 0.17 . . . . . . . 51230 2 50 . 1 1 54 54 LEU N N 15 5.99 0.03 . . . . . . . 51230 2 51 . 1 1 55 55 ASP N N 15 7.10 0.05 . . . . . . . 51230 2 52 . 1 1 56 56 ASN N N 15 7.43 0.06 . . . . . . . 51230 2 53 . 1 1 57 57 ILE N N 15 6.33 0.03 . . . . . . . 51230 2 54 . 1 1 58 58 ALA N N 15 8.66 0.16 . . . . . . . 51230 2 55 . 1 1 59 59 GLN N N 15 6.41 0.15 . . . . . . . 51230 2 56 . 1 1 60 60 VAL N N 15 5.91 0.21 . . . . . . . 51230 2 57 . 1 1 62 62 ARG N N 15 6.75 0.20 . . . . . . . 51230 2 58 . 1 1 63 63 VAL N N 15 6.43 0.09 . . . . . . . 51230 2 59 . 1 1 64 64 GLY N N 15 7.34 0.23 . . . . . . . 51230 2 stop_ save_