data_5900 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5900 _Entry.Title ; NMR structure of 16th module of Immune Adherence Receptor, Cr1 (Cd35) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-07 _Entry.Accession_date 2003-08-07 _Entry.Last_release_date 2003-08-07 _Entry.Original_release_date 2003-08-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 J. O'Leary . M. . . 5900 2 K. Bromek . . . . 5900 3 G. Black . M. . . 5900 4 S. Uhrinova . . . . 5900 5 C. Schmitz . . . . 5900 6 M. Krych . . . . 5900 7 J. Atkinson . P. . . 5900 8 D. Uhrin . . . . 5900 9 P. Barlow . N. . . 5900 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5900 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 65 5900 '1H chemical shifts' 409 5900 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-07-23 . original BMRB . 5900 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1PPQ 'BMRB Entry Tracking System' 5900 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5900 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15096630 _Citation.Full_citation . _Citation.Title ; Backbone dynamics of complement control protein (CCP) modules reveals mobility in binding surfaces. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 5 _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 1238 _Citation.Page_last 1250 _Citation.Year 2004 _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 J. O'Leary . M. . . 5900 1 2 K. Bromek . . . . 5900 1 3 G. Black . M. . . 5900 1 4 S. Uhrinova . . . . 5900 1 5 C. Schmitz . . . . 5900 1 6 X. Wang . . . . 5900 1 7 M. Krych . . . . 5900 1 8 J. Atkinson . P. . . 5900 1 9 D. Uhrin . . . . 5900 1 10 P. Barlow . N. . . 5900 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CCP 5900 1 Complement 5900 1 Module 5900 1 SCR 5900 1 Structure 5900 1 Sushi 5900 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Cr1_module _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Cr1_module _Assembly.Entry_ID 5900 _Assembly.ID 1 _Assembly.Name 'complement receptor type 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5900 1 stop_ 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 'Complement receptor type 1' 1 $Cr1_module . . . native . . . . . 5900 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5900 1 2 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 1 CYS 64 64 SG . . . . . . . . . . . . 5900 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PPQ . . . . . . 5900 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'complement receptor type 1' abbreviation 5900 1 'complement receptor type 1' system 5900 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cr1_module _Entity.Sf_category entity _Entity.Sf_framecode Cr1_module _Entity.Entry_ID 5900 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'complement receptor type 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 ; EAEAKSCKTPPDPVNGMVHV ITDIQVGSRITYSCTTGHRL IGHSSAECILSGNTAHWSTK PPICQRIP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 no PDB 1GKG . 'Structure Determination And Rational Mutagenesis Reveal Binding Surface Of Immune Adherence Receptor, Cr1 (Cd35)' . . . . . 100.00 136 100.00 100.00 2.47e-32 . . . . 5900 1 2 no PDB 1PPQ . 'Nmr Structure Of 16th Module Of Immune Adherence Receptor, Cr1 (Cd35)' . . . . . 100.00 68 100.00 100.00 2.43e-32 . . . . 5900 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'complement receptor type 1' abbreviation 5900 1 'complement receptor type 1' common 5900 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 1 957 GLU . 5900 1 2 958 ALA . 5900 1 3 959 GLU . 5900 1 4 960 ALA . 5900 1 5 961 LYS . 5900 1 6 962 SER . 5900 1 7 963 CYS . 5900 1 8 964 LYS . 5900 1 9 965 THR . 5900 1 10 966 PRO . 5900 1 11 967 PRO . 5900 1 12 968 ASP . 5900 1 13 969 PRO . 5900 1 14 970 VAL . 5900 1 15 971 ASN . 5900 1 16 972 GLY . 5900 1 17 973 MET . 5900 1 18 974 VAL . 5900 1 19 975 HIS . 5900 1 20 976 VAL . 5900 1 21 977 ILE . 5900 1 22 978 THR . 5900 1 23 979 ASP . 5900 1 24 980 ILE . 5900 1 25 981 GLN . 5900 1 26 982 VAL . 5900 1 27 983 GLY . 5900 1 28 984 SER . 5900 1 29 985 ARG . 5900 1 30 986 ILE . 5900 1 31 987 THR . 5900 1 32 988 TYR . 5900 1 33 989 SER . 5900 1 34 990 CYS . 5900 1 35 991 THR . 5900 1 36 992 THR . 5900 1 37 993 GLY . 5900 1 38 994 HIS . 5900 1 39 995 ARG . 5900 1 40 996 LEU . 5900 1 41 997 ILE . 5900 1 42 998 GLY . 5900 1 43 999 HIS . 5900 1 44 1000 SER . 5900 1 45 1001 SER . 5900 1 46 1002 ALA . 5900 1 47 1003 GLU . 5900 1 48 1004 CYS . 5900 1 49 1005 ILE . 5900 1 50 1006 LEU . 5900 1 51 1007 SER . 5900 1 52 1008 GLY . 5900 1 53 1009 ASN . 5900 1 54 1010 THR . 5900 1 55 1011 ALA . 5900 1 56 1012 HIS . 5900 1 57 1013 TRP . 5900 1 58 1014 SER . 5900 1 59 1015 THR . 5900 1 60 1016 LYS . 5900 1 61 1017 PRO . 5900 1 62 1018 PRO . 5900 1 63 1019 ILE . 5900 1 64 1020 CYS . 5900 1 65 1021 GLN . 5900 1 66 1022 ARG . 5900 1 67 1023 ILE . 5900 1 68 1024 PRO . 5900 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 . GLU 1 1 5900 1 . ALA 2 2 5900 1 . GLU 3 3 5900 1 . ALA 4 4 5900 1 . LYS 5 5 5900 1 . SER 6 6 5900 1 . CYS 7 7 5900 1 . LYS 8 8 5900 1 . THR 9 9 5900 1 . PRO 10 10 5900 1 . PRO 11 11 5900 1 . ASP 12 12 5900 1 . PRO 13 13 5900 1 . VAL 14 14 5900 1 . ASN 15 15 5900 1 . GLY 16 16 5900 1 . MET 17 17 5900 1 . VAL 18 18 5900 1 . HIS 19 19 5900 1 . VAL 20 20 5900 1 . ILE 21 21 5900 1 . THR 22 22 5900 1 . ASP 23 23 5900 1 . ILE 24 24 5900 1 . GLN 25 25 5900 1 . VAL 26 26 5900 1 . GLY 27 27 5900 1 . SER 28 28 5900 1 . ARG 29 29 5900 1 . ILE 30 30 5900 1 . THR 31 31 5900 1 . TYR 32 32 5900 1 . SER 33 33 5900 1 . CYS 34 34 5900 1 . THR 35 35 5900 1 . THR 36 36 5900 1 . GLY 37 37 5900 1 . HIS 38 38 5900 1 . ARG 39 39 5900 1 . LEU 40 40 5900 1 . ILE 41 41 5900 1 . GLY 42 42 5900 1 . HIS 43 43 5900 1 . SER 44 44 5900 1 . SER 45 45 5900 1 . ALA 46 46 5900 1 . GLU 47 47 5900 1 . CYS 48 48 5900 1 . ILE 49 49 5900 1 . LEU 50 50 5900 1 . SER 51 51 5900 1 . GLY 52 52 5900 1 . ASN 53 53 5900 1 . THR 54 54 5900 1 . ALA 55 55 5900 1 . HIS 56 56 5900 1 . TRP 57 57 5900 1 . SER 58 58 5900 1 . THR 59 59 5900 1 . LYS 60 60 5900 1 . PRO 61 61 5900 1 . PRO 62 62 5900 1 . ILE 63 63 5900 1 . CYS 64 64 5900 1 . GLN 65 65 5900 1 . ARG 66 66 5900 1 . ILE 67 67 5900 1 . PRO 68 68 5900 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5900 _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 $Cr1_module . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5900 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5900 _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 $Cr1_module . 'recombinant technology' . . . . . . . . . . . . . . . . 5900 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5900 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'complement receptor type 1' [U-15N] . . 1 $Cr1_module . . 1 . . mM . . . . 5900 1 2 'phosphate buffer' . . . . . . . 25 . . mM . . . . 5900 1 3 D2O . . . . . . . 10 . . % . . . . 5900 1 4 H2O . . . . . . . 90 . . % . . . . 5900 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5900 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 25 . mM 5900 1 pH 6.0 . n/a 5900 1 pressure 1 . atm 5900 1 temperature 310 . K 5900 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5900 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5900 1 stop_ save_ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 5900 _Software.ID 2 _Software.Type . _Software.Name AZARA _Software.Version 2.6 _Software.DOI . _Software.Details 'Boucher, W.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5900 2 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 5900 _Software.ID 3 _Software.Type . _Software.Name ANSIG _Software.Version 3.3 _Software.DOI . _Software.Details 'Kraulis, P.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5900 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5900 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5900 4 'structure solution' 5900 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5900 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5900 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 600 . . . 5900 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5900 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5900 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5900 1 3 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5900 1 4 '2D RSCUBACOSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5900 1 5 '3D 15N HSQC-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5900 1 6 '3D 15N HSQC-NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5900 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5900 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . 5900 1 N 15 . . . . . . ppm . . . . . . . . . 5900 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5900 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '15N HSQC' 1 $sample_1 . 5900 1 2 '2D NOESY' 1 $sample_1 . 5900 1 3 '2D TOCSY' 1 $sample_1 . 5900 1 4 '2D RSCUBACOSY' 1 $sample_1 . 5900 1 5 '3D 15N HSQC-TOCSY' 1 $sample_1 . 5900 1 6 '3D 15N HSQC-NOESY' 1 $sample_1 . 5900 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 ALA N N 15 111.1 0.3 . 1 . . . . . . . . . 5900 1 2 . 1 1 4 4 ALA H H 1 8.29 0.03 . 1 . . . . . . . . . 5900 1 3 . 1 1 4 4 ALA HA H 1 4.30 0.03 . 1 . . . . . . . . . 5900 1 4 . 1 1 4 4 ALA HB1 H 1 1.30 0.03 . 1 . . . . . . . . . 5900 1 5 . 1 1 4 4 ALA HB2 H 1 1.30 0.03 . 1 . . . . . . . . . 5900 1 6 . 1 1 4 4 ALA HB3 H 1 1.30 0.03 . 1 . . . . . . . . . 5900 1 7 . 1 1 5 5 LYS N N 15 121.3 0.3 . 1 . . . . . . . . . 5900 1 8 . 1 1 5 5 LYS H H 1 8.27 0.03 . 1 . . . . . . . . . 5900 1 9 . 1 1 5 5 LYS HA H 1 4.29 0.03 . 1 . . . . . . . . . 5900 1 10 . 1 1 5 5 LYS HB2 H 1 1.62 0.03 . 1 . . . . . . . . . 5900 1 11 . 1 1 5 5 LYS HG2 H 1 1.37 0.03 . 1 . . . . . . . . . 5900 1 12 . 1 1 5 5 LYS HD2 H 1 1.66 0.03 . 1 . . . . . . . . . 5900 1 13 . 1 1 5 5 LYS HE2 H 1 2.92 0.03 . 1 . . . . . . . . . 5900 1 14 . 1 1 6 6 SER N N 15 114.4 0.3 . 1 . . . . . . . . . 5900 1 15 . 1 1 6 6 SER H H 1 7.99 0.03 . 1 . . . . . . . . . 5900 1 16 . 1 1 6 6 SER HA H 1 4.63 0.03 . 1 . . . . . . . . . 5900 1 17 . 1 1 6 6 SER HB2 H 1 3.69 0.03 . 1 . . . . . . . . . 5900 1 18 . 1 1 6 6 SER HB3 H 1 3.57 0.03 . 1 . . . . . . . . . 5900 1 19 . 1 1 7 7 CYS N N 15 120.9 0.3 . 1 . . . . . . . . . 5900 1 20 . 1 1 7 7 CYS H H 1 8.08 0.03 . 1 . . . . . . . . . 5900 1 21 . 1 1 7 7 CYS HA H 1 4.07 0.03 . 1 . . . . . . . . . 5900 1 22 . 1 1 7 7 CYS HB2 H 1 2.16 0.03 . 1 . . . . . . . . . 5900 1 23 . 1 1 7 7 CYS HB3 H 1 2.07 0.03 . 1 . . . . . . . . . 5900 1 24 . 1 1 8 8 LYS N N 15 119.7 0.3 . 1 . . . . . . . . . 5900 1 25 . 1 1 8 8 LYS H H 1 8.42 0.03 . 1 . . . . . . . . . 5900 1 26 . 1 1 8 8 LYS HA H 1 4.31 0.03 . 1 . . . . . . . . . 5900 1 27 . 1 1 8 8 LYS HB2 H 1 1.88 0.03 . 1 . . . . . . . . . 5900 1 28 . 1 1 8 8 LYS HB3 H 1 1.80 0.03 . 1 . . . . . . . . . 5900 1 29 . 1 1 8 8 LYS HG2 H 1 1.53 0.03 . 1 . . . . . . . . . 5900 1 30 . 1 1 8 8 LYS HD2 H 1 1.72 0.03 . 1 . . . . . . . . . 5900 1 31 . 1 1 8 8 LYS HE2 H 1 3.04 0.03 . 1 . . . . . . . . . 5900 1 32 . 1 1 9 9 THR N N 15 121.3 0.3 . 1 . . . . . . . . . 5900 1 33 . 1 1 9 9 THR H H 1 8.41 0.03 . 1 . . . . . . . . . 5900 1 34 . 1 1 9 9 THR HA H 1 4.11 0.03 . 1 . . . . . . . . . 5900 1 35 . 1 1 9 9 THR HB H 1 3.94 0.03 . 1 . . . . . . . . . 5900 1 36 . 1 1 9 9 THR HG21 H 1 1.16 0.03 . 1 . . . . . . . . . 5900 1 37 . 1 1 9 9 THR HG22 H 1 1.16 0.03 . 1 . . . . . . . . . 5900 1 38 . 1 1 9 9 THR HG23 H 1 1.16 0.03 . 1 . . . . . . . . . 5900 1 39 . 1 1 10 10 PRO HA H 1 4.68 0.03 . 1 . . . . . . . . . 5900 1 40 . 1 1 10 10 PRO HB2 H 1 1.66 0.03 . 1 . . . . . . . . . 5900 1 41 . 1 1 10 10 PRO HB3 H 1 1.42 0.03 . 1 . . . . . . . . . 5900 1 42 . 1 1 10 10 PRO HG2 H 1 1.77 0.03 . 1 . . . . . . . . . 5900 1 43 . 1 1 10 10 PRO HG3 H 1 1.36 0.03 . 1 . . . . . . . . . 5900 1 44 . 1 1 10 10 PRO HD2 H 1 3.56 0.03 . 1 . . . . . . . . . 5900 1 45 . 1 1 11 11 PRO HA H 1 4.46 0.03 . 1 . . . . . . . . . 5900 1 46 . 1 1 11 11 PRO HB2 H 1 2.13 0.03 . 1 . . . . . . . . . 5900 1 47 . 1 1 11 11 PRO HB3 H 1 1.76 0.03 . 1 . . . . . . . . . 5900 1 48 . 1 1 11 11 PRO HG2 H 1 1.96 0.03 . 1 . . . . . . . . . 5900 1 49 . 1 1 11 11 PRO HG3 H 1 1.89 0.03 . 1 . . . . . . . . . 5900 1 50 . 1 1 11 11 PRO HD2 H 1 3.75 0.03 . 1 . . . . . . . . . 5900 1 51 . 1 1 11 11 PRO HD3 H 1 3.60 0.03 . 1 . . . . . . . . . 5900 1 52 . 1 1 12 12 ASP N N 15 119.4 0.3 . 1 . . . . . . . . . 5900 1 53 . 1 1 12 12 ASP H H 1 8.01 0.03 . 1 . . . . . . . . . 5900 1 54 . 1 1 12 12 ASP HA H 1 4.63 0.03 . 1 . . . . . . . . . 5900 1 55 . 1 1 12 12 ASP HB2 H 1 2.72 0.03 . 1 . . . . . . . . . 5900 1 56 . 1 1 12 12 ASP HB3 H 1 2.29 0.03 . 1 . . . . . . . . . 5900 1 57 . 1 1 13 13 PRO HA H 1 4.34 0.03 . 1 . . . . . . . . . 5900 1 58 . 1 1 13 13 PRO HB2 H 1 2.16 0.03 . 1 . . . . . . . . . 5900 1 59 . 1 1 13 13 PRO HB3 H 1 1.34 0.03 . 1 . . . . . . . . . 5900 1 60 . 1 1 13 13 PRO HG2 H 1 1.64 0.03 . 1 . . . . . . . . . 5900 1 61 . 1 1 13 13 PRO HG3 H 1 1.59 0.03 . 1 . . . . . . . . . 5900 1 62 . 1 1 13 13 PRO HD2 H 1 3.91 0.03 . 1 . . . . . . . . . 5900 1 63 . 1 1 13 13 PRO HD3 H 1 3.27 0.03 . 1 . . . . . . . . . 5900 1 64 . 1 1 14 14 VAL N N 15 110.2 0.3 . 1 . . . . . . . . . 5900 1 65 . 1 1 14 14 VAL H H 1 8.31 0.03 . 1 . . . . . . . . . 5900 1 66 . 1 1 14 14 VAL HA H 1 3.64 0.03 . 1 . . . . . . . . . 5900 1 67 . 1 1 14 14 VAL HB H 1 1.82 0.03 . 1 . . . . . . . . . 5900 1 68 . 1 1 14 14 VAL HG11 H 1 1.00 0.03 . 1 . . . . . . . . . 5900 1 69 . 1 1 14 14 VAL HG12 H 1 1.00 0.03 . 1 . . . . . . . . . 5900 1 70 . 1 1 14 14 VAL HG13 H 1 1.00 0.03 . 1 . . . . . . . . . 5900 1 71 . 1 1 14 14 VAL HG21 H 1 0.91 0.03 . 1 . . . . . . . . . 5900 1 72 . 1 1 14 14 VAL HG22 H 1 0.91 0.03 . 1 . . . . . . . . . 5900 1 73 . 1 1 14 14 VAL HG23 H 1 0.91 0.03 . 1 . . . . . . . . . 5900 1 74 . 1 1 15 15 ASN N N 15 120.1 0.3 . 1 . . . . . . . . . 5900 1 75 . 1 1 15 15 ASN H H 1 8.97 0.03 . 1 . . . . . . . . . 5900 1 76 . 1 1 15 15 ASN HA H 1 4.05 0.03 . 1 . . . . . . . . . 5900 1 77 . 1 1 15 15 ASN HB2 H 1 2.73 0.03 . 1 . . . . . . . . . 5900 1 78 . 1 1 15 15 ASN HB3 H 1 1.55 0.03 . 1 . . . . . . . . . 5900 1 79 . 1 1 15 15 ASN ND2 N 15 117.3 0.3 . 1 . . . . . . . . . 5900 1 80 . 1 1 15 15 ASN HD21 H 1 7.46 0.03 . 1 . . . . . . . . . 5900 1 81 . 1 1 15 15 ASN HD22 H 1 6.93 0.03 . 1 . . . . . . . . . 5900 1 82 . 1 1 16 16 GLY N N 15 121.8 0.3 . 1 . . . . . . . . . 5900 1 83 . 1 1 16 16 GLY H H 1 7.88 0.03 . 1 . . . . . . . . . 5900 1 84 . 1 1 16 16 GLY HA2 H 1 4.45 0.03 . 1 . . . . . . . . . 5900 1 85 . 1 1 16 16 GLY HA3 H 1 4.23 0.03 . 1 . . . . . . . . . 5900 1 86 . 1 1 17 17 MET N N 15 116.5 0.3 . 1 . . . . . . . . . 5900 1 87 . 1 1 17 17 MET H H 1 8.69 0.03 . 1 . . . . . . . . . 5900 1 88 . 1 1 17 17 MET HA H 1 4.81 0.03 . 1 . . . . . . . . . 5900 1 89 . 1 1 17 17 MET HB2 H 1 1.72 0.03 . 1 . . . . . . . . . 5900 1 90 . 1 1 17 17 MET HB3 H 1 1.65 0.03 . 1 . . . . . . . . . 5900 1 91 . 1 1 17 17 MET HG2 H 1 2.20 0.03 . 1 . . . . . . . . . 5900 1 92 . 1 1 17 17 MET HG3 H 1 2.11 0.03 . 1 . . . . . . . . . 5900 1 93 . 1 1 17 17 MET HE1 H 1 3.28 0.03 . 1 . . . . . . . . . 5900 1 94 . 1 1 17 17 MET HE2 H 1 3.28 0.03 . 1 . . . . . . . . . 5900 1 95 . 1 1 17 17 MET HE3 H 1 3.28 0.03 . 1 . . . . . . . . . 5900 1 96 . 1 1 18 18 VAL N N 15 122.5 0.3 . 1 . . . . . . . . . 5900 1 97 . 1 1 18 18 VAL H H 1 8.50 0.03 . 1 . . . . . . . . . 5900 1 98 . 1 1 18 18 VAL HA H 1 4.46 0.03 . 1 . . . . . . . . . 5900 1 99 . 1 1 18 18 VAL HB H 1 1.73 0.03 . 1 . . . . . . . . . 5900 1 100 . 1 1 18 18 VAL HG11 H 1 0.58 0.03 . 1 . . . . . . . . . 5900 1 101 . 1 1 18 18 VAL HG12 H 1 0.58 0.03 . 1 . . . . . . . . . 5900 1 102 . 1 1 18 18 VAL HG13 H 1 0.58 0.03 . 1 . . . . . . . . . 5900 1 103 . 1 1 18 18 VAL HG21 H 1 0.23 0.03 . 1 . . . . . . . . . 5900 1 104 . 1 1 18 18 VAL HG22 H 1 0.23 0.03 . 1 . . . . . . . . . 5900 1 105 . 1 1 18 18 VAL HG23 H 1 0.23 0.03 . 1 . . . . . . . . . 5900 1 106 . 1 1 19 19 HIS N N 15 111.1 0.3 . 1 . . . . . . . . . 5900 1 107 . 1 1 19 19 HIS H H 1 8.86 0.03 . 1 . . . . . . . . . 5900 1 108 . 1 1 19 19 HIS HA H 1 4.61 0.03 . 1 . . . . . . . . . 5900 1 109 . 1 1 19 19 HIS HB2 H 1 3.15 0.03 . 1 . . . . . . . . . 5900 1 110 . 1 1 19 19 HIS HB3 H 1 2.77 0.03 . 1 . . . . . . . . . 5900 1 111 . 1 1 19 19 HIS HD2 H 1 6.64 0.03 . 1 . . . . . . . . . 5900 1 112 . 1 1 19 19 HIS HE1 H 1 7.51 0.03 . 1 . . . . . . . . . 5900 1 113 . 1 1 20 20 VAL N N 15 111.3 0.3 . 1 . . . . . . . . . 5900 1 114 . 1 1 20 20 VAL H H 1 8.46 0.03 . 1 . . . . . . . . . 5900 1 115 . 1 1 20 20 VAL HA H 1 3.98 0.03 . 1 . . . . . . . . . 5900 1 116 . 1 1 20 20 VAL HB H 1 1.92 0.03 . 1 . . . . . . . . . 5900 1 117 . 1 1 20 20 VAL HG21 H 1 0.73 0.03 . 1 . . . . . . . . . 5900 1 118 . 1 1 20 20 VAL HG22 H 1 0.73 0.03 . 1 . . . . . . . . . 5900 1 119 . 1 1 20 20 VAL HG23 H 1 0.73 0.03 . 1 . . . . . . . . . 5900 1 120 . 1 1 21 21 ILE N N 15 114.1 0.3 . 1 . . . . . . . . . 5900 1 121 . 1 1 21 21 ILE H H 1 7.66 0.03 . 1 . . . . . . . . . 5900 1 122 . 1 1 21 21 ILE HA H 1 3.89 0.03 . 1 . . . . . . . . . 5900 1 123 . 1 1 21 21 ILE HB H 1 1.96 0.03 . 1 . . . . . . . . . 5900 1 124 . 1 1 21 21 ILE HG12 H 1 1.50 0.03 . 1 . . . . . . . . . 5900 1 125 . 1 1 21 21 ILE HG13 H 1 1.17 0.03 . 1 . . . . . . . . . 5900 1 126 . 1 1 21 21 ILE HG21 H 1 0.95 0.03 . 1 . . . . . . . . . 5900 1 127 . 1 1 21 21 ILE HG22 H 1 0.95 0.03 . 1 . . . . . . . . . 5900 1 128 . 1 1 21 21 ILE HG23 H 1 0.95 0.03 . 1 . . . . . . . . . 5900 1 129 . 1 1 21 21 ILE HD11 H 1 0.74 0.03 . 1 . . . . . . . . . 5900 1 130 . 1 1 21 21 ILE HD12 H 1 0.74 0.03 . 1 . . . . . . . . . 5900 1 131 . 1 1 21 21 ILE HD13 H 1 0.74 0.03 . 1 . . . . . . . . . 5900 1 132 . 1 1 22 22 THR N N 15 113.1 0.3 . 1 . . . . . . . . . 5900 1 133 . 1 1 22 22 THR H H 1 9.30 0.03 . 1 . . . . . . . . . 5900 1 134 . 1 1 22 22 THR HA H 1 4.41 0.03 . 1 . . . . . . . . . 5900 1 135 . 1 1 22 22 THR HB H 1 4.22 0.03 . 1 . . . . . . . . . 5900 1 136 . 1 1 22 22 THR HG21 H 1 1.17 0.03 . 1 . . . . . . . . . 5900 1 137 . 1 1 22 22 THR HG22 H 1 1.17 0.03 . 1 . . . . . . . . . 5900 1 138 . 1 1 22 22 THR HG23 H 1 1.17 0.03 . 1 . . . . . . . . . 5900 1 139 . 1 1 23 23 ASP N N 15 123.4 0.3 . 1 . . . . . . . . . 5900 1 140 . 1 1 23 23 ASP H H 1 8.63 0.03 . 1 . . . . . . . . . 5900 1 141 . 1 1 23 23 ASP HA H 1 4.59 0.03 . 1 . . . . . . . . . 5900 1 142 . 1 1 23 23 ASP HB2 H 1 3.04 0.03 . 1 . . . . . . . . . 5900 1 143 . 1 1 23 23 ASP HB3 H 1 2.71 0.03 . 1 . . . . . . . . . 5900 1 144 . 1 1 24 24 ILE N N 15 110.7 0.3 . 1 . . . . . . . . . 5900 1 145 . 1 1 24 24 ILE H H 1 7.63 0.03 . 1 . . . . . . . . . 5900 1 146 . 1 1 24 24 ILE HA H 1 4.89 0.03 . 1 . . . . . . . . . 5900 1 147 . 1 1 24 24 ILE HB H 1 2.34 0.03 . 1 . . . . . . . . . 5900 1 148 . 1 1 24 24 ILE HG12 H 1 1.38 0.03 . 1 . . . . . . . . . 5900 1 149 . 1 1 24 24 ILE HG13 H 1 1.09 0.03 . 1 . . . . . . . . . 5900 1 150 . 1 1 24 24 ILE HG21 H 1 0.97 0.03 . 1 . . . . . . . . . 5900 1 151 . 1 1 24 24 ILE HG22 H 1 0.97 0.03 . 1 . . . . . . . . . 5900 1 152 . 1 1 24 24 ILE HG23 H 1 0.97 0.03 . 1 . . . . . . . . . 5900 1 153 . 1 1 24 24 ILE HD11 H 1 0.90 0.03 . 1 . . . . . . . . . 5900 1 154 . 1 1 24 24 ILE HD12 H 1 0.90 0.03 . 1 . . . . . . . . . 5900 1 155 . 1 1 24 24 ILE HD13 H 1 0.90 0.03 . 1 . . . . . . . . . 5900 1 156 . 1 1 25 25 GLN N N 15 118.7 0.3 . 1 . . . . . . . . . 5900 1 157 . 1 1 25 25 GLN H H 1 7.88 0.03 . 1 . . . . . . . . . 5900 1 158 . 1 1 25 25 GLN HA H 1 4.40 0.03 . 1 . . . . . . . . . 5900 1 159 . 1 1 25 25 GLN HB2 H 1 2.05 0.03 . 1 . . . . . . . . . 5900 1 160 . 1 1 25 25 GLN HB3 H 1 1.95 0.03 . 1 . . . . . . . . . 5900 1 161 . 1 1 25 25 GLN HG2 H 1 2.27 0.03 . 1 . . . . . . . . . 5900 1 162 . 1 1 25 25 GLN HG3 H 1 2.18 0.03 . 1 . . . . . . . . . 5900 1 163 . 1 1 25 25 GLN NE2 N 15 112.2 0.3 . 1 . . . . . . . . . 5900 1 164 . 1 1 25 25 GLN HE21 H 1 7.50 0.03 . 1 . . . . . . . . . 5900 1 165 . 1 1 25 25 GLN HE22 H 1 6.63 0.03 . 1 . . . . . . . . . 5900 1 166 . 1 1 26 26 VAL N N 15 120.0 0.3 . 1 . . . . . . . . . 5900 1 167 . 1 1 26 26 VAL H H 1 7.74 0.03 . 1 . . . . . . . . . 5900 1 168 . 1 1 26 26 VAL HA H 1 3.10 0.03 . 1 . . . . . . . . . 5900 1 169 . 1 1 26 26 VAL HB H 1 1.77 0.03 . 1 . . . . . . . . . 5900 1 170 . 1 1 26 26 VAL HG11 H 1 0.80 0.03 . 1 . . . . . . . . . 5900 1 171 . 1 1 26 26 VAL HG12 H 1 0.80 0.03 . 1 . . . . . . . . . 5900 1 172 . 1 1 26 26 VAL HG13 H 1 0.80 0.03 . 1 . . . . . . . . . 5900 1 173 . 1 1 26 26 VAL HG21 H 1 0.69 0.03 . 1 . . . . . . . . . 5900 1 174 . 1 1 26 26 VAL HG22 H 1 0.69 0.03 . 1 . . . . . . . . . 5900 1 175 . 1 1 26 26 VAL HG23 H 1 0.69 0.03 . 1 . . . . . . . . . 5900 1 176 . 1 1 27 27 GLY N N 15 117.7 0.3 . 1 . . . . . . . . . 5900 1 177 . 1 1 27 27 GLY H H 1 9.19 0.03 . 1 . . . . . . . . . 5900 1 178 . 1 1 27 27 GLY HA2 H 1 4.43 0.03 . 1 . . . . . . . . . 5900 1 179 . 1 1 27 27 GLY HA3 H 1 3.80 0.03 . 1 . . . . . . . . . 5900 1 180 . 1 1 28 28 SER N N 15 119.1 0.3 . 1 . . . . . . . . . 5900 1 181 . 1 1 28 28 SER H H 1 8.29 0.03 . 1 . . . . . . . . . 5900 1 182 . 1 1 28 28 SER HA H 1 4.59 0.03 . 1 . . . . . . . . . 5900 1 183 . 1 1 28 28 SER HB2 H 1 4.08 0.03 . 1 . . . . . . . . . 5900 1 184 . 1 1 29 29 ARG N N 15 120.9 0.3 . 1 . . . . . . . . . 5900 1 185 . 1 1 29 29 ARG H H 1 8.54 0.03 . 1 . . . . . . . . . 5900 1 186 . 1 1 29 29 ARG HA H 1 5.68 0.03 . 1 . . . . . . . . . 5900 1 187 . 1 1 29 29 ARG HB2 H 1 1.83 0.03 . 1 . . . . . . . . . 5900 1 188 . 1 1 29 29 ARG HB3 H 1 1.77 0.03 . 1 . . . . . . . . . 5900 1 189 . 1 1 29 29 ARG HG2 H 1 1.69 0.03 . 1 . . . . . . . . . 5900 1 190 . 1 1 29 29 ARG HG3 H 1 1.53 0.03 . 1 . . . . . . . . . 5900 1 191 . 1 1 29 29 ARG HD2 H 1 3.15 0.03 . 1 . . . . . . . . . 5900 1 192 . 1 1 30 30 ILE N N 15 117.2 0.3 . 1 . . . . . . . . . 5900 1 193 . 1 1 30 30 ILE H H 1 8.81 0.03 . 1 . . . . . . . . . 5900 1 194 . 1 1 30 30 ILE HA H 1 4.94 0.03 . 1 . . . . . . . . . 5900 1 195 . 1 1 30 30 ILE HB H 1 1.30 0.03 . 1 . . . . . . . . . 5900 1 196 . 1 1 30 30 ILE HG12 H 1 0.57 0.03 . 1 . . . . . . . . . 5900 1 197 . 1 1 30 30 ILE HG13 H 1 0.43 0.03 . 1 . . . . . . . . . 5900 1 198 . 1 1 30 30 ILE HG21 H 1 0.61 0.03 . 1 . . . . . . . . . 5900 1 199 . 1 1 30 30 ILE HG22 H 1 0.61 0.03 . 1 . . . . . . . . . 5900 1 200 . 1 1 30 30 ILE HG23 H 1 0.61 0.03 . 1 . . . . . . . . . 5900 1 201 . 1 1 30 30 ILE HD11 H 1 -0.59 0.03 . 1 . . . . . . . . . 5900 1 202 . 1 1 30 30 ILE HD12 H 1 -0.59 0.03 . 1 . . . . . . . . . 5900 1 203 . 1 1 30 30 ILE HD13 H 1 -0.59 0.03 . 1 . . . . . . . . . 5900 1 204 . 1 1 31 31 THR N N 15 111.0 0.3 . 1 . . . . . . . . . 5900 1 205 . 1 1 31 31 THR H H 1 8.00 0.03 . 1 . . . . . . . . . 5900 1 206 . 1 1 31 31 THR HA H 1 5.17 0.03 . 1 . . . . . . . . . 5900 1 207 . 1 1 31 31 THR HB H 1 4.27 0.03 . 1 . . . . . . . . . 5900 1 208 . 1 1 31 31 THR HG21 H 1 1.10 0.03 . 1 . . . . . . . . . 5900 1 209 . 1 1 31 31 THR HG22 H 1 1.10 0.03 . 1 . . . . . . . . . 5900 1 210 . 1 1 31 31 THR HG23 H 1 1.10 0.03 . 1 . . . . . . . . . 5900 1 211 . 1 1 32 32 TYR N N 15 118.7 0.3 . 1 . . . . . . . . . 5900 1 212 . 1 1 32 32 TYR H H 1 8.47 0.03 . 1 . . . . . . . . . 5900 1 213 . 1 1 32 32 TYR HA H 1 5.40 0.03 . 1 . . . . . . . . . 5900 1 214 . 1 1 32 32 TYR HB2 H 1 2.62 0.03 . 1 . . . . . . . . . 5900 1 215 . 1 1 32 32 TYR HB3 H 1 2.38 0.03 . 1 . . . . . . . . . 5900 1 216 . 1 1 32 32 TYR HD1 H 1 6.61 0.03 . 1 . . . . . . . . . 5900 1 217 . 1 1 32 32 TYR HE1 H 1 6.43 0.03 . 1 . . . . . . . . . 5900 1 218 . 1 1 33 33 SER N N 15 113.6 0.3 . 1 . . . . . . . . . 5900 1 219 . 1 1 33 33 SER H H 1 8.85 0.03 . 1 . . . . . . . . . 5900 1 220 . 1 1 33 33 SER HA H 1 4.64 0.03 . 1 . . . . . . . . . 5900 1 221 . 1 1 33 33 SER HB2 H 1 3.96 0.03 . 1 . . . . . . . . . 5900 1 222 . 1 1 33 33 SER HB3 H 1 3.84 0.03 . 1 . . . . . . . . . 5900 1 223 . 1 1 33 33 SER HG H 1 6.63 0.03 . 1 . . . . . . . . . 5900 1 224 . 1 1 34 34 CYS N N 15 116.5 0.3 . 1 . . . . . . . . . 5900 1 225 . 1 1 34 34 CYS H H 1 8.68 0.03 . 1 . . . . . . . . . 5900 1 226 . 1 1 34 34 CYS HA H 1 5.41 0.03 . 1 . . . . . . . . . 5900 1 227 . 1 1 34 34 CYS HB2 H 1 2.90 0.03 . 1 . . . . . . . . . 5900 1 228 . 1 1 34 34 CYS HB3 H 1 2.48 0.03 . 1 . . . . . . . . . 5900 1 229 . 1 1 35 35 THR N N 15 116.5 0.3 . 1 . . . . . . . . . 5900 1 230 . 1 1 35 35 THR H H 1 8.48 0.03 . 1 . . . . . . . . . 5900 1 231 . 1 1 35 35 THR HA H 1 4.22 0.03 . 1 . . . . . . . . . 5900 1 232 . 1 1 35 35 THR HB H 1 4.07 0.03 . 1 . . . . . . . . . 5900 1 233 . 1 1 35 35 THR HG21 H 1 1.10 0.03 . 1 . . . . . . . . . 5900 1 234 . 1 1 35 35 THR HG22 H 1 1.10 0.03 . 1 . . . . . . . . . 5900 1 235 . 1 1 35 35 THR HG23 H 1 1.10 0.03 . 1 . . . . . . . . . 5900 1 236 . 1 1 35 35 THR HG1 H 1 6.61 0.03 . 1 . . . . . . . . . 5900 1 237 . 1 1 36 36 THR N N 15 117.4 0.3 . 1 . . . . . . . . . 5900 1 238 . 1 1 36 36 THR H H 1 8.11 0.03 . 1 . . . . . . . . . 5900 1 239 . 1 1 36 36 THR HB H 1 4.06 0.03 . 1 . . . . . . . . . 5900 1 240 . 1 1 36 36 THR HG21 H 1 1.25 0.03 . 1 . . . . . . . . . 5900 1 241 . 1 1 36 36 THR HG22 H 1 1.25 0.03 . 1 . . . . . . . . . 5900 1 242 . 1 1 36 36 THR HG23 H 1 1.25 0.03 . 1 . . . . . . . . . 5900 1 243 . 1 1 36 36 THR HG1 H 1 6.64 0.03 . 1 . . . . . . . . . 5900 1 244 . 1 1 37 37 GLY HA2 H 1 4.11 0.03 . 1 . . . . . . . . . 5900 1 245 . 1 1 37 37 GLY HA3 H 1 3.64 0.03 . 1 . . . . . . . . . 5900 1 246 . 1 1 38 38 HIS N N 15 117.4 0.3 . 1 . . . . . . . . . 5900 1 247 . 1 1 38 38 HIS H H 1 7.93 0.03 . 1 . . . . . . . . . 5900 1 248 . 1 1 38 38 HIS HA H 1 5.11 0.03 . 1 . . . . . . . . . 5900 1 249 . 1 1 38 38 HIS HB2 H 1 3.14 0.03 . 1 . . . . . . . . . 5900 1 250 . 1 1 38 38 HIS HB3 H 1 2.50 0.03 . 1 . . . . . . . . . 5900 1 251 . 1 1 38 38 HIS HD2 H 1 6.51 0.03 . 1 . . . . . . . . . 5900 1 252 . 1 1 39 39 ARG N N 15 122.5 0.3 . 1 . . . . . . . . . 5900 1 253 . 1 1 39 39 ARG H H 1 9.42 0.03 . 1 . . . . . . . . . 5900 1 254 . 1 1 39 39 ARG HA H 1 4.62 0.03 . 1 . . . . . . . . . 5900 1 255 . 1 1 39 39 ARG HB2 H 1 1.72 0.03 . 1 . . . . . . . . . 5900 1 256 . 1 1 39 39 ARG HB3 H 1 1.67 0.03 . 1 . . . . . . . . . 5900 1 257 . 1 1 39 39 ARG HE H 1 7.81 0.03 . 1 . . . . . . . . . 5900 1 258 . 1 1 39 39 ARG HG2 H 1 1.53 0.03 . 1 . . . . . . . . . 5900 1 259 . 1 1 39 39 ARG HD2 H 1 3.11 0.03 . 1 . . . . . . . . . 5900 1 260 . 1 1 40 40 LEU N N 15 112.9 0.3 . 1 . . . . . . . . . 5900 1 261 . 1 1 40 40 LEU H H 1 8.33 0.03 . 1 . . . . . . . . . 5900 1 262 . 1 1 40 40 LEU HA H 1 4.61 0.03 . 1 . . . . . . . . . 5900 1 263 . 1 1 40 40 LEU HB2 H 1 1.61 0.03 . 1 . . . . . . . . . 5900 1 264 . 1 1 40 40 LEU HB3 H 1 1.48 0.03 . 1 . . . . . . . . . 5900 1 265 . 1 1 40 40 LEU HG H 1 1.16 0.03 . 1 . . . . . . . . . 5900 1 266 . 1 1 40 40 LEU HD11 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 267 . 1 1 40 40 LEU HD12 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 268 . 1 1 40 40 LEU HD13 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 269 . 1 1 40 40 LEU HD21 H 1 0.42 0.03 . 1 . . . . . . . . . 5900 1 270 . 1 1 40 40 LEU HD22 H 1 0.42 0.03 . 1 . . . . . . . . . 5900 1 271 . 1 1 40 40 LEU HD23 H 1 0.42 0.03 . 1 . . . . . . . . . 5900 1 272 . 1 1 41 41 ILE N N 15 115.1 0.3 . 1 . . . . . . . . . 5900 1 273 . 1 1 41 41 ILE H H 1 9.36 0.03 . 1 . . . . . . . . . 5900 1 274 . 1 1 41 41 ILE HA H 1 4.25 0.03 . 1 . . . . . . . . . 5900 1 275 . 1 1 41 41 ILE HB H 1 1.87 0.03 . 1 . . . . . . . . . 5900 1 276 . 1 1 41 41 ILE HG12 H 1 1.32 0.03 . 1 . . . . . . . . . 5900 1 277 . 1 1 41 41 ILE HG13 H 1 1.15 0.03 . 1 . . . . . . . . . 5900 1 278 . 1 1 41 41 ILE HG21 H 1 0.77 0.03 . 1 . . . . . . . . . 5900 1 279 . 1 1 41 41 ILE HG22 H 1 0.77 0.03 . 1 . . . . . . . . . 5900 1 280 . 1 1 41 41 ILE HG23 H 1 0.77 0.03 . 1 . . . . . . . . . 5900 1 281 . 1 1 41 41 ILE HD11 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 282 . 1 1 41 41 ILE HD12 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 283 . 1 1 41 41 ILE HD13 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 284 . 1 1 42 42 GLY N N 15 117.2 0.3 . 1 . . . . . . . . . 5900 1 285 . 1 1 42 42 GLY H H 1 8.39 0.03 . 1 . . . . . . . . . 5900 1 286 . 1 1 42 42 GLY HA2 H 1 4.46 0.03 . 1 . . . . . . . . . 5900 1 287 . 1 1 42 42 GLY HA3 H 1 3.49 0.03 . 1 . . . . . . . . . 5900 1 288 . 1 1 43 43 HIS N N 15 120.9 0.3 . 1 . . . . . . . . . 5900 1 289 . 1 1 43 43 HIS H H 1 8.80 0.03 . 1 . . . . . . . . . 5900 1 290 . 1 1 43 43 HIS HB2 H 1 3.43 0.03 . 1 . . . . . . . . . 5900 1 291 . 1 1 43 43 HIS HB3 H 1 3.14 0.03 . 1 . . . . . . . . . 5900 1 292 . 1 1 43 43 HIS HD2 H 1 7.39 0.03 . 1 . . . . . . . . . 5900 1 293 . 1 1 43 43 HIS HE1 H 1 8.29 0.03 . 1 . . . . . . . . . 5900 1 294 . 1 1 44 44 SER N N 15 116.8 0.3 . 1 . . . . . . . . . 5900 1 295 . 1 1 44 44 SER H H 1 9.00 0.03 . 1 . . . . . . . . . 5900 1 296 . 1 1 44 44 SER HA H 1 4.30 0.03 . 1 . . . . . . . . . 5900 1 297 . 1 1 44 44 SER HB2 H 1 3.90 0.03 . 1 . . . . . . . . . 5900 1 298 . 1 1 45 45 SER N N 15 115.2 0.3 . 1 . . . . . . . . . 5900 1 299 . 1 1 45 45 SER H H 1 7.75 0.03 . 1 . . . . . . . . . 5900 1 300 . 1 1 45 45 SER HA H 1 5.30 0.03 . 1 . . . . . . . . . 5900 1 301 . 1 1 45 45 SER HB2 H 1 3.92 0.03 . 1 . . . . . . . . . 5900 1 302 . 1 1 45 45 SER HB3 H 1 3.87 0.03 . 1 . . . . . . . . . 5900 1 303 . 1 1 46 46 ALA N N 15 121.6 0.3 . 1 . . . . . . . . . 5900 1 304 . 1 1 46 46 ALA H H 1 8.33 0.03 . 1 . . . . . . . . . 5900 1 305 . 1 1 46 46 ALA HA H 1 4.65 0.03 . 1 . . . . . . . . . 5900 1 306 . 1 1 46 46 ALA HB1 H 1 1.56 0.03 . 1 . . . . . . . . . 5900 1 307 . 1 1 46 46 ALA HB2 H 1 1.56 0.03 . 1 . . . . . . . . . 5900 1 308 . 1 1 46 46 ALA HB3 H 1 1.56 0.03 . 1 . . . . . . . . . 5900 1 309 . 1 1 47 47 GLU N N 15 119.8 0.3 . 1 . . . . . . . . . 5900 1 310 . 1 1 47 47 GLU H H 1 8.87 0.03 . 1 . . . . . . . . . 5900 1 311 . 1 1 47 47 GLU HA H 1 5.54 0.03 . 1 . . . . . . . . . 5900 1 312 . 1 1 47 47 GLU HB2 H 1 1.86 0.03 . 1 . . . . . . . . . 5900 1 313 . 1 1 47 47 GLU HG2 H 1 2.07 0.03 . 1 . . . . . . . . . 5900 1 314 . 1 1 48 48 CYS N N 15 111.2 0.3 . 1 . . . . . . . . . 5900 1 315 . 1 1 48 48 CYS H H 1 8.66 0.03 . 1 . . . . . . . . . 5900 1 316 . 1 1 48 48 CYS HA H 1 4.04 0.03 . 1 . . . . . . . . . 5900 1 317 . 1 1 48 48 CYS HB2 H 1 2.72 0.03 . 1 . . . . . . . . . 5900 1 318 . 1 1 48 48 CYS HB3 H 1 1.67 0.03 . 1 . . . . . . . . . 5900 1 319 . 1 1 49 49 ILE N N 15 114.1 0.3 . 1 . . . . . . . . . 5900 1 320 . 1 1 49 49 ILE H H 1 8.86 0.03 . 1 . . . . . . . . . 5900 1 321 . 1 1 49 49 ILE HA H 1 4.54 0.03 . 1 . . . . . . . . . 5900 1 322 . 1 1 49 49 ILE HB H 1 1.66 0.03 . 1 . . . . . . . . . 5900 1 323 . 1 1 49 49 ILE HG12 H 1 0.99 0.03 . 1 . . . . . . . . . 5900 1 324 . 1 1 49 49 ILE HG13 H 1 0.85 0.03 . 1 . . . . . . . . . 5900 1 325 . 1 1 49 49 ILE HG21 H 1 0.77 0.03 . 1 . . . . . . . . . 5900 1 326 . 1 1 49 49 ILE HG22 H 1 0.77 0.03 . 1 . . . . . . . . . 5900 1 327 . 1 1 49 49 ILE HG23 H 1 0.77 0.03 . 1 . . . . . . . . . 5900 1 328 . 1 1 49 49 ILE HD11 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 329 . 1 1 49 49 ILE HD12 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 330 . 1 1 49 49 ILE HD13 H 1 0.67 0.03 . 1 . . . . . . . . . 5900 1 331 . 1 1 50 50 LEU N N 15 122.5 0.3 . 1 . . . . . . . . . 5900 1 332 . 1 1 50 50 LEU H H 1 8.25 0.03 . 1 . . . . . . . . . 5900 1 333 . 1 1 50 50 LEU HA H 1 4.61 0.03 . 1 . . . . . . . . . 5900 1 334 . 1 1 50 50 LEU HG H 1 1.31 0.03 . 1 . . . . . . . . . 5900 1 335 . 1 1 50 50 LEU HB2 H 1 1.58 0.03 . 1 . . . . . . . . . 5900 1 336 . 1 1 50 50 LEU HD11 H 1 0.68 0.03 . 1 . . . . . . . . . 5900 1 337 . 1 1 50 50 LEU HD12 H 1 0.68 0.03 . 1 . . . . . . . . . 5900 1 338 . 1 1 50 50 LEU HD13 H 1 0.68 0.03 . 1 . . . . . . . . . 5900 1 339 . 1 1 51 51 SER N N 15 121.4 0.3 . 1 . . . . . . . . . 5900 1 340 . 1 1 51 51 SER H H 1 8.51 0.03 . 1 . . . . . . . . . 5900 1 341 . 1 1 51 51 SER HA H 1 4.60 0.03 . 1 . . . . . . . . . 5900 1 342 . 1 1 51 51 SER HB2 H 1 3.73 0.03 . 1 . . . . . . . . . 5900 1 343 . 1 1 51 51 SER HB3 H 1 3.63 0.03 . 1 . . . . . . . . . 5900 1 344 . 1 1 51 51 SER HG H 1 7.00 0.03 . 1 . . . . . . . . . 5900 1 345 . 1 1 52 52 GLY HA2 H 1 3.95 0.03 . 1 . . . . . . . . . 5900 1 346 . 1 1 52 52 GLY HA3 H 1 3.61 0.03 . 1 . . . . . . . . . 5900 1 347 . 1 1 53 53 ASN HA H 1 4.68 0.03 . 1 . . . . . . . . . 5900 1 348 . 1 1 53 53 ASN HB2 H 1 2.89 0.03 . 1 . . . . . . . . . 5900 1 349 . 1 1 53 53 ASN HB3 H 1 2.75 0.03 . 1 . . . . . . . . . 5900 1 350 . 1 1 53 53 ASN ND2 N 15 113.0 0.3 . 1 . . . . . . . . . 5900 1 351 . 1 1 53 53 ASN HD21 H 1 7.49 0.03 . 1 . . . . . . . . . 5900 1 352 . 1 1 53 53 ASN HD22 H 1 6.82 0.03 . 1 . . . . . . . . . 5900 1 353 . 1 1 54 54 THR N N 15 114.9 0.3 . 1 . . . . . . . . . 5900 1 354 . 1 1 54 54 THR H H 1 7.80 0.03 . 1 . . . . . . . . . 5900 1 355 . 1 1 54 54 THR HA H 1 4.40 0.03 . 1 . . . . . . . . . 5900 1 356 . 1 1 54 54 THR HB H 1 4.06 0.03 . 1 . . . . . . . . . 5900 1 357 . 1 1 54 54 THR HG21 H 1 1.09 0.03 . 1 . . . . . . . . . 5900 1 358 . 1 1 54 54 THR HG22 H 1 1.09 0.03 . 1 . . . . . . . . . 5900 1 359 . 1 1 54 54 THR HG23 H 1 1.09 0.03 . 1 . . . . . . . . . 5900 1 360 . 1 1 55 55 ALA N N 15 114.5 0.3 . 1 . . . . . . . . . 5900 1 361 . 1 1 55 55 ALA H H 1 8.41 0.03 . 1 . . . . . . . . . 5900 1 362 . 1 1 55 55 ALA HA H 1 5.10 0.03 . 1 . . . . . . . . . 5900 1 363 . 1 1 55 55 ALA HB1 H 1 0.80 0.03 . 1 . . . . . . . . . 5900 1 364 . 1 1 55 55 ALA HB2 H 1 0.80 0.03 . 1 . . . . . . . . . 5900 1 365 . 1 1 55 55 ALA HB3 H 1 0.80 0.03 . 1 . . . . . . . . . 5900 1 366 . 1 1 56 56 HIS N N 15 120.9 0.3 . 1 . . . . . . . . . 5900 1 367 . 1 1 56 56 HIS H H 1 9.08 0.03 . 1 . . . . . . . . . 5900 1 368 . 1 1 56 56 HIS HA H 1 4.68 0.03 . 1 . . . . . . . . . 5900 1 369 . 1 1 56 56 HIS HB2 H 1 3.16 0.03 . 1 . . . . . . . . . 5900 1 370 . 1 1 56 56 HIS HB3 H 1 3.07 0.03 . 1 . . . . . . . . . 5900 1 371 . 1 1 56 56 HIS HD2 H 1 7.00 0.03 . 1 . . . . . . . . . 5900 1 372 . 1 1 56 56 HIS HE1 H 1 8.33 0.03 . 1 . . . . . . . . . 5900 1 373 . 1 1 57 57 TRP N N 15 122.6 0.3 . 1 . . . . . . . . . 5900 1 374 . 1 1 57 57 TRP H H 1 8.45 0.03 . 1 . . . . . . . . . 5900 1 375 . 1 1 57 57 TRP HA H 1 4.98 0.03 . 1 . . . . . . . . . 5900 1 376 . 1 1 57 57 TRP HB2 H 1 3.32 0.03 . 1 . . . . . . . . . 5900 1 377 . 1 1 57 57 TRP HB3 H 1 3.16 0.03 . 1 . . . . . . . . . 5900 1 378 . 1 1 57 57 TRP HD1 H 1 7.41 0.03 . 1 . . . . . . . . . 5900 1 379 . 1 1 57 57 TRP NE1 N 15 128.7 0.3 . 1 . . . . . . . . . 5900 1 380 . 1 1 57 57 TRP HE1 H 1 10.38 0.03 . 1 . . . . . . . . . 5900 1 381 . 1 1 57 57 TRP HE3 H 1 7.12 0.03 . 1 . . . . . . . . . 5900 1 382 . 1 1 57 57 TRP HZ2 H 1 7.17 0.03 . 1 . . . . . . . . . 5900 1 383 . 1 1 57 57 TRP HZ3 H 1 6.91 0.03 . 1 . . . . . . . . . 5900 1 384 . 1 1 57 57 TRP HH2 H 1 6.89 0.03 . 1 . . . . . . . . . 5900 1 385 . 1 1 58 58 SER N N 15 118.4 0.3 . 1 . . . . . . . . . 5900 1 386 . 1 1 58 58 SER H H 1 9.68 0.03 . 1 . . . . . . . . . 5900 1 387 . 1 1 58 58 SER HA H 1 3.93 0.03 . 1 . . . . . . . . . 5900 1 388 . 1 1 58 58 SER HB2 H 1 4.19 0.03 . 1 . . . . . . . . . 5900 1 389 . 1 1 58 58 SER HB3 H 1 4.14 0.03 . 1 . . . . . . . . . 5900 1 390 . 1 1 59 59 THR N N 15 112.0 0.3 . 1 . . . . . . . . . 5900 1 391 . 1 1 59 59 THR H H 1 7.22 0.03 . 1 . . . . . . . . . 5900 1 392 . 1 1 59 59 THR HA H 1 4.65 0.03 . 1 . . . . . . . . . 5900 1 393 . 1 1 59 59 THR HB H 1 4.19 0.03 . 1 . . . . . . . . . 5900 1 394 . 1 1 59 59 THR HG21 H 1 0.91 0.03 . 1 . . . . . . . . . 5900 1 395 . 1 1 59 59 THR HG22 H 1 0.91 0.03 . 1 . . . . . . . . . 5900 1 396 . 1 1 59 59 THR HG23 H 1 0.91 0.03 . 1 . . . . . . . . . 5900 1 397 . 1 1 60 60 LYS N N 15 122.8 0.3 . 1 . . . . . . . . . 5900 1 398 . 1 1 60 60 LYS H H 1 8.31 0.03 . 1 . . . . . . . . . 5900 1 399 . 1 1 60 60 LYS HA H 1 4.53 0.03 . 1 . . . . . . . . . 5900 1 400 . 1 1 60 60 LYS HB2 H 1 1.82 0.03 . 1 . . . . . . . . . 5900 1 401 . 1 1 60 60 LYS HG2 H 1 1.55 0.03 . 1 . . . . . . . . . 5900 1 402 . 1 1 60 60 LYS HD2 H 1 1.72 0.03 . 1 . . . . . . . . . 5900 1 403 . 1 1 61 61 PRO HG2 H 1 1.97 0.03 . 1 . . . . . . . . . 5900 1 404 . 1 1 61 61 PRO HG3 H 1 1.82 0.03 . 1 . . . . . . . . . 5900 1 405 . 1 1 61 61 PRO HD2 H 1 3.81 0.03 . 1 . . . . . . . . . 5900 1 406 . 1 1 61 61 PRO HD3 H 1 3.52 0.03 . 1 . . . . . . . . . 5900 1 407 . 1 1 62 62 PRO HA H 1 4.59 0.03 . 1 . . . . . . . . . 5900 1 408 . 1 1 62 62 PRO HB2 H 1 1.88 0.03 . 1 . . . . . . . . . 5900 1 409 . 1 1 62 62 PRO HB3 H 1 1.50 0.03 . 1 . . . . . . . . . 5900 1 410 . 1 1 63 63 ILE N N 15 112.8 0.3 . 1 . . . . . . . . . 5900 1 411 . 1 1 63 63 ILE H H 1 7.86 0.03 . 1 . . . . . . . . . 5900 1 412 . 1 1 63 63 ILE HA H 1 4.36 0.03 . 1 . . . . . . . . . 5900 1 413 . 1 1 63 63 ILE HB H 1 1.74 0.03 . 1 . . . . . . . . . 5900 1 414 . 1 1 63 63 ILE HG12 H 1 1.36 0.03 . 1 . . . . . . . . . 5900 1 415 . 1 1 63 63 ILE HG13 H 1 1.12 0.03 . 1 . . . . . . . . . 5900 1 416 . 1 1 63 63 ILE HG21 H 1 0.83 0.03 . 1 . . . . . . . . . 5900 1 417 . 1 1 63 63 ILE HG22 H 1 0.83 0.03 . 1 . . . . . . . . . 5900 1 418 . 1 1 63 63 ILE HG23 H 1 0.83 0.03 . 1 . . . . . . . . . 5900 1 419 . 1 1 64 64 CYS N N 15 122.9 0.3 . 1 . . . . . . . . . 5900 1 420 . 1 1 64 64 CYS H H 1 8.86 0.03 . 1 . . . . . . . . . 5900 1 421 . 1 1 64 64 CYS HA H 1 5.32 0.03 . 1 . . . . . . . . . 5900 1 422 . 1 1 64 64 CYS HB2 H 1 3.12 0.03 . 1 . . . . . . . . . 5900 1 423 . 1 1 64 64 CYS HB3 H 1 2.33 0.03 . 1 . . . . . . . . . 5900 1 424 . 1 1 65 65 GLN N N 15 110.9 0.3 . 1 . . . . . . . . . 5900 1 425 . 1 1 65 65 GLN H H 1 9.13 0.03 . 1 . . . . . . . . . 5900 1 426 . 1 1 65 65 GLN HA H 1 4.64 0.03 . 1 . . . . . . . . . 5900 1 427 . 1 1 65 65 GLN HB2 H 1 2.00 0.03 . 1 . . . . . . . . . 5900 1 428 . 1 1 65 65 GLN HB3 H 1 1.84 0.03 . 1 . . . . . . . . . 5900 1 429 . 1 1 65 65 GLN NE2 N 15 111.9 0.3 . 1 . . . . . . . . . 5900 1 430 . 1 1 65 65 GLN HE21 H 1 7.43 0.03 . 1 . . . . . . . . . 5900 1 431 . 1 1 65 65 GLN HE22 H 1 6.77 0.03 . 1 . . . . . . . . . 5900 1 432 . 1 1 65 65 GLN HG2 H 1 2.30 0.03 . 1 . . . . . . . . . 5900 1 433 . 1 1 66 66 ARG N N 15 114.8 0.3 . 1 . . . . . . . . . 5900 1 434 . 1 1 66 66 ARG H H 1 9.12 0.03 . 1 . . . . . . . . . 5900 1 435 . 1 1 66 66 ARG HA H 1 3.72 0.03 . 1 . . . . . . . . . 5900 1 436 . 1 1 66 66 ARG HG2 H 1 1.35 0.03 . 1 . . . . . . . . . 5900 1 437 . 1 1 66 66 ARG HG3 H 1 1.23 0.03 . 1 . . . . . . . . . 5900 1 438 . 1 1 66 66 ARG HB2 H 1 1.62 0.03 . 1 . . . . . . . . . 5900 1 439 . 1 1 66 66 ARG HD2 H 1 2.99 0.03 . 1 . . . . . . . . . 5900 1 440 . 1 1 67 67 ILE N N 15 113.8 0.3 . 1 . . . . . . . . . 5900 1 441 . 1 1 67 67 ILE H H 1 7.90 0.03 . 1 . . . . . . . . . 5900 1 442 . 1 1 67 67 ILE HA H 1 4.17 0.03 . 1 . . . . . . . . . 5900 1 443 . 1 1 67 67 ILE HB H 1 1.58 0.03 . 1 . . . . . . . . . 5900 1 444 . 1 1 67 67 ILE HG12 H 1 1.37 0.03 . 1 . . . . . . . . . 5900 1 445 . 1 1 67 67 ILE HG13 H 1 0.83 0.03 . 1 . . . . . . . . . 5900 1 446 . 1 1 67 67 ILE HG21 H 1 0.87 0.03 . 1 . . . . . . . . . 5900 1 447 . 1 1 67 67 ILE HG22 H 1 0.87 0.03 . 1 . . . . . . . . . 5900 1 448 . 1 1 67 67 ILE HG23 H 1 0.87 0.03 . 1 . . . . . . . . . 5900 1 449 . 1 1 67 67 ILE HD11 H 1 0.68 0.03 . 1 . . . . . . . . . 5900 1 450 . 1 1 67 67 ILE HD12 H 1 0.68 0.03 . 1 . . . . . . . . . 5900 1 451 . 1 1 67 67 ILE HD13 H 1 0.68 0.03 . 1 . . . . . . . . . 5900 1 452 . 1 1 68 68 PRO HG2 H 1 1.96 0.03 . 1 . . . . . . . . . 5900 1 453 . 1 1 68 68 PRO HG3 H 1 1.83 0.03 . 1 . . . . . . . . . 5900 1 454 . 1 1 68 68 PRO HD2 H 1 3.83 0.03 . 1 . . . . . . . . . 5900 1 455 . 1 1 68 68 PRO HD3 H 1 3.58 0.03 . 1 . . . . . . . . . 5900 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5900 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '15N HSQC' 1 $sample_1 . 5900 2 2 '2D NOESY' 1 $sample_1 . 5900 2 3 '2D TOCSY' 1 $sample_1 . 5900 2 4 '2D RSCUBACOSY' 1 $sample_1 . 5900 2 5 '3D 15N HSQC-TOCSY' 1 $sample_1 . 5900 2 6 '3D 15N HSQC-NOESY' 1 $sample_1 . 5900 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 17 17 MET N N 15 115.7 0.3 . 1 . . . . . . . . . 5900 2 2 . 1 1 17 17 MET H H 1 8.75 0.03 . 1 . . . . . . . . . 5900 2 3 . 1 1 17 17 MET HA H 1 4.91 0.03 . 1 . . . . . . . . . 5900 2 4 . 1 1 18 18 VAL N N 15 123.7 0.3 . 1 . . . . . . . . . 5900 2 5 . 1 1 18 18 VAL H H 1 8.75 0.03 . 1 . . . . . . . . . 5900 2 6 . 1 1 18 18 VAL HA H 1 4.48 0.03 . 1 . . . . . . . . . 5900 2 7 . 1 1 18 18 VAL HB H 1 1.75 0.03 . 1 . . . . . . . . . 5900 2 8 . 1 1 18 18 VAL HG11 H 1 0.58 0.03 . 1 . . . . . . . . . 5900 2 9 . 1 1 18 18 VAL HG12 H 1 0.58 0.03 . 1 . . . . . . . . . 5900 2 10 . 1 1 18 18 VAL HG13 H 1 0.58 0.03 . 1 . . . . . . . . . 5900 2 11 . 1 1 18 18 VAL HG21 H 1 0.21 0.03 . 1 . . . . . . . . . 5900 2 12 . 1 1 18 18 VAL HG22 H 1 0.21 0.03 . 1 . . . . . . . . . 5900 2 13 . 1 1 18 18 VAL HG23 H 1 0.21 0.03 . 1 . . . . . . . . . 5900 2 14 . 1 1 66 66 ARG N N 15 115.0 0.3 . 1 . . . . . . . . . 5900 2 15 . 1 1 66 66 ARG H H 1 9.01 0.03 . 1 . . . . . . . . . 5900 2 16 . 1 1 66 66 ARG HA H 1 3.86 0.03 . 1 . . . . . . . . . 5900 2 17 . 1 1 66 66 ARG HB2 H 1 1.62 0.03 . 1 . . . . . . . . . 5900 2 stop_ save_ save_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5900 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '15N HSQC' 1 $sample_1 . 5900 3 2 '2D NOESY' 1 $sample_1 . 5900 3 3 '2D TOCSY' 1 $sample_1 . 5900 3 4 '2D RSCUBACOSY' 1 $sample_1 . 5900 3 5 '3D 15N HSQC-TOCSY' 1 $sample_1 . 5900 3 6 '3D 15N HSQC-NOESY' 1 $sample_1 . 5900 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 17 17 MET N N 15 116.1 0.03 . 1 . . . . . . . . . 5900 3 2 . 1 1 17 17 MET H H 1 8.80 0.3 . 1 . . . . . . . . . 5900 3 stop_ save_