data_5151 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5151 _Entry.Title ; Designed Protein G Core Variants Fold to Native-like Structures: Sequence Selection by ORBIT Tolerates Variation in Backbone Specification ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-09-13 _Entry.Accession_date 2001-09-14 _Entry.Last_release_date 2001-10-17 _Entry.Original_release_date 2001-10-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 S. Ross . A. . 5151 2 C. Sarisky . A. . 5151 3 A. Su . . . 5151 4 S. Mayo . L. . 5151 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5151 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 378 5151 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 . . 2001-10-17 2001-09-13 original author . 5151 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1FD6 'BMRB Entry Tracking System' 5151 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5151 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11266631 _Citation.Full_citation . _Citation.Title ; Designed Protein G Core Variants Fold to Native-like Structures: Sequence Selection by ORBIT Tolerates Variation in Backbone Specification ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 450 _Citation.Page_last 454 _Citation.Year 2001 _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.Entry_ID _Citation_author.Citation_ID 1 S. Ross . A. . 5151 1 2 C. Sarisky . A. . 5151 1 3 A. Su . . . 5151 1 4 S. Mayo . L. . 5151 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'backbone design' 5151 1 'core sidechain packing' 5151 1 'protein design' 5151 1 'streptococcal protein G' 5151 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_protein_G _Assembly.Sf_category assembly _Assembly.Sf_framecode system_protein_G _Assembly.Entry_ID 5151 _Assembly.ID 1 _Assembly.Name 'IgG-binding (B1) domain of Streptococcal protein G' _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 'not present' _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 5151 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 'immunoglobulin G binding B1 domain of protein G' 1 $protein_G . . . native . . . . . 5151 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 . PDB 1FD6 . . . . . . 5151 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'IgG-binding (B1) domain of Streptococcal protein G' system 5151 1 'protein G' abbreviation 5151 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein_G _Entity.Sf_category entity _Entity.Sf_framecode protein_G _Entity.Entry_ID 5151 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'IMMUNOGLOBULIN G BINDING PROTEIN G' _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 ; MTTFKLIINGKTLKGETTTE AVDAATAEKVFKQYANDNGI DGEWTYDDATKTFTVTE ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 . _Entity.DB_query_revised_last_date 2015-01-28 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 1FD6 . "Delta0: A Computationally Designed Core Variant Of The B1 Domain Of Streptococcal Protein G" . . . . . 100.00 57 100.00 100.00 1.85e-30 . . . . 5151 1 2 no PDB 3U2S . "Crystal Structure Of Pg9 Fab In Complex With V1v2 Region From Hiv-1 Strain Zm109" . . . . . 71.93 124 97.56 97.56 8.35e-18 . . . . 5151 1 3 no PDB 4DQO . "Crystal Structure Of Pg16 Fab In Complex With V1v2 Region From Hiv-1 Strain Zm109" . . . . . 71.93 124 97.56 97.56 8.35e-18 . . . . 5151 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID delta0 variant 5151 1 'IMMUNOGLOBULIN G BINDING PROTEIN G' common 5151 1 'protein G' abbreviation 5151 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 0 MET . 5151 1 2 1 THR . 5151 1 3 2 THR . 5151 1 4 3 PHE . 5151 1 5 4 LYS . 5151 1 6 5 LEU . 5151 1 7 6 ILE . 5151 1 8 7 ILE . 5151 1 9 8 ASN . 5151 1 10 9 GLY . 5151 1 11 10 LYS . 5151 1 12 11 THR . 5151 1 13 12 LEU . 5151 1 14 13 LYS . 5151 1 15 14 GLY . 5151 1 16 15 GLU . 5151 1 17 16 THR . 5151 1 18 17 THR . 5151 1 19 18 THR . 5151 1 20 19 GLU . 5151 1 21 20 ALA . 5151 1 22 21 VAL . 5151 1 23 22 ASP . 5151 1 24 23 ALA . 5151 1 25 24 ALA . 5151 1 26 25 THR . 5151 1 27 26 ALA . 5151 1 28 27 GLU . 5151 1 29 28 LYS . 5151 1 30 29 VAL . 5151 1 31 30 PHE . 5151 1 32 31 LYS . 5151 1 33 32 GLN . 5151 1 34 33 TYR . 5151 1 35 34 ALA . 5151 1 36 35 ASN . 5151 1 37 36 ASP . 5151 1 38 37 ASN . 5151 1 39 38 GLY . 5151 1 40 39 ILE . 5151 1 41 40 ASP . 5151 1 42 41 GLY . 5151 1 43 42 GLU . 5151 1 44 43 TRP . 5151 1 45 44 THR . 5151 1 46 45 TYR . 5151 1 47 46 ASP . 5151 1 48 47 ASP . 5151 1 49 48 ALA . 5151 1 50 49 THR . 5151 1 51 50 LYS . 5151 1 52 51 THR . 5151 1 53 52 PHE . 5151 1 54 53 THR . 5151 1 55 54 VAL . 5151 1 56 55 THR . 5151 1 57 56 GLU . 5151 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 5151 1 . THR 2 2 5151 1 . THR 3 3 5151 1 . PHE 4 4 5151 1 . LYS 5 5 5151 1 . LEU 6 6 5151 1 . ILE 7 7 5151 1 . ILE 8 8 5151 1 . ASN 9 9 5151 1 . GLY 10 10 5151 1 . LYS 11 11 5151 1 . THR 12 12 5151 1 . LEU 13 13 5151 1 . LYS 14 14 5151 1 . GLY 15 15 5151 1 . GLU 16 16 5151 1 . THR 17 17 5151 1 . THR 18 18 5151 1 . THR 19 19 5151 1 . GLU 20 20 5151 1 . ALA 21 21 5151 1 . VAL 22 22 5151 1 . ASP 23 23 5151 1 . ALA 24 24 5151 1 . ALA 25 25 5151 1 . THR 26 26 5151 1 . ALA 27 27 5151 1 . GLU 28 28 5151 1 . LYS 29 29 5151 1 . VAL 30 30 5151 1 . PHE 31 31 5151 1 . LYS 32 32 5151 1 . GLN 33 33 5151 1 . TYR 34 34 5151 1 . ALA 35 35 5151 1 . ASN 36 36 5151 1 . ASP 37 37 5151 1 . ASN 38 38 5151 1 . GLY 39 39 5151 1 . ILE 40 40 5151 1 . ASP 41 41 5151 1 . GLY 42 42 5151 1 . GLU 43 43 5151 1 . TRP 44 44 5151 1 . THR 45 45 5151 1 . TYR 46 46 5151 1 . ASP 47 47 5151 1 . ASP 48 48 5151 1 . ALA 49 49 5151 1 . THR 50 50 5151 1 . LYS 51 51 5151 1 . THR 52 52 5151 1 . PHE 53 53 5151 1 . THR 54 54 5151 1 . VAL 55 55 5151 1 . THR 56 56 5151 1 . GLU 57 57 5151 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 5151 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $protein_G . 1306 . . 'Streptococcus sp.' 'Streptococcus sp.' . . Eubacteria . Streptococcus sp. . . . . . . . . . . . . . . . . . . . . . 5151 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 5151 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $protein_G . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 5151 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5151 _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 'IMMUNOGLOBULIN G BINDING PROTEIN G' . . . 1 $protein_G . . 3 . . mM . . . . 5151 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5151 1 3 H2O . . . . . . . 90 . . % . . . . 5151 1 4 D2O . . . . . . . 10 . . % . . . . 5151 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5151 _Sample.ID 2 _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 'IMMUNOGLOBULIN G BINDING PROTEIN G' . . . 1 $protein_G . . 3 . . mM . . . . 5151 2 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5151 2 3 D2O . . . . . . . 100 . . % . . . . 5151 2 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 5151 _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' 50 . mM 5151 1 pH 6.0 0.1 n/a 5151 1 pressure 1 . atm 5151 1 temperature 298 1 K 5151 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR_1 _Software.Sf_category software _Software.Sf_framecode VNMR_1 _Software.Entry_ID 5151 _Software.ID 1 _Software.Name VNMR _Software.Version 5.2f _Software.Details 'Varian Associates' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5151 1 stop_ save_ save_VNMR_2 _Software.Sf_category software _Software.Sf_framecode VNMR_2 _Software.Entry_ID 5151 _Software.ID 2 _Software.Name VNMR _Software.Version 5.3b _Software.Details 'Varian Associates' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5151 2 stop_ save_ save_VNMR_3 _Software.Sf_category software _Software.Sf_framecode VNMR_3 _Software.Entry_ID 5151 _Software.ID 3 _Software.Name VNMR _Software.Version 6.1b _Software.Details 'Varian Associates' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5151 3 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 5151 _Software.ID 4 _Software.Name ANSIG _Software.Version 3.3 _Software.Details 'P. Kraulis' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5151 4 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5151 _Software.ID 5 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5151 5 'structure solution' 5151 5 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 5151 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITYplus _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 5151 _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 UNITYplus . 600 . . . 5151 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 5151 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5151 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5151 1 3 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5151 1 4 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5151 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5151 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5151 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5151 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name E-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5151 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5151 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm 4.7718 internal direct 1.0 internal cylindrical parallel . . . . . . 5151 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 5151 _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 $sample_1 . 5151 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.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 HA H 1 4.06 0.02 . 1 . . . . . . . . 5151 1 2 . 1 1 1 1 MET HB2 H 1 1.97 0.02 . 1 . . . . . . . . 5151 1 3 . 1 1 1 1 MET HB3 H 1 1.97 0.02 . 1 . . . . . . . . 5151 1 4 . 1 1 2 2 THR H H 1 8.48 0.02 . 1 . . . . . . . . 5151 1 5 . 1 1 2 2 THR HA H 1 4.40 0.02 . 1 . . . . . . . . 5151 1 6 . 1 1 2 2 THR HB H 1 3.93 0.02 . 1 . . . . . . . . 5151 1 7 . 1 1 2 2 THR HG21 H 1 0.52 0.02 . 1 . . . . . . . . 5151 1 8 . 1 1 2 2 THR HG22 H 1 0.52 0.02 . 1 . . . . . . . . 5151 1 9 . 1 1 2 2 THR HG23 H 1 0.52 0.02 . 1 . . . . . . . . 5151 1 10 . 1 1 3 3 THR H H 1 8.35 0.02 . 1 . . . . . . . . 5151 1 11 . 1 1 3 3 THR HA H 1 4.80 0.02 . 1 . . . . . . . . 5151 1 12 . 1 1 3 3 THR HB H 1 3.91 0.02 . 1 . . . . . . . . 5151 1 13 . 1 1 3 3 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 5151 1 14 . 1 1 3 3 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 5151 1 15 . 1 1 3 3 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 5151 1 16 . 1 1 4 4 PHE H H 1 9.40 0.02 . 1 . . . . . . . . 5151 1 17 . 1 1 4 4 PHE HA H 1 5.41 0.02 . 1 . . . . . . . . 5151 1 18 . 1 1 4 4 PHE HB2 H 1 2.87 0.02 . 1 . . . . . . . . 5151 1 19 . 1 1 4 4 PHE HB3 H 1 3.43 0.02 . 1 . . . . . . . . 5151 1 20 . 1 1 4 4 PHE HD1 H 1 7.30 0.02 . 1 . . . . . . . . 5151 1 21 . 1 1 4 4 PHE HD2 H 1 7.30 0.02 . 1 . . . . . . . . 5151 1 22 . 1 1 4 4 PHE HE1 H 1 7.46 0.02 . 1 . . . . . . . . 5151 1 23 . 1 1 4 4 PHE HE2 H 1 7.46 0.02 . 1 . . . . . . . . 5151 1 24 . 1 1 4 4 PHE HZ H 1 7.10 0.02 . 1 . . . . . . . . 5151 1 25 . 1 1 5 5 LYS H H 1 9.01 0.02 . 1 . . . . . . . . 5151 1 26 . 1 1 5 5 LYS HA H 1 5.22 0.02 . 1 . . . . . . . . 5151 1 27 . 1 1 5 5 LYS HB2 H 1 1.87 0.02 . 1 . . . . . . . . 5151 1 28 . 1 1 5 5 LYS HB3 H 1 2.01 0.02 . 1 . . . . . . . . 5151 1 29 . 1 1 5 5 LYS HG2 H 1 1.36 0.02 . 1 . . . . . . . . 5151 1 30 . 1 1 5 5 LYS HG3 H 1 1.46 0.02 . 1 . . . . . . . . 5151 1 31 . 1 1 5 5 LYS HD2 H 1 1.61 0.02 . 1 . . . . . . . . 5151 1 32 . 1 1 5 5 LYS HD3 H 1 1.61 0.02 . 1 . . . . . . . . 5151 1 33 . 1 1 5 5 LYS HE2 H 1 2.76 0.02 . 1 . . . . . . . . 5151 1 34 . 1 1 5 5 LYS HE3 H 1 2.85 0.02 . 1 . . . . . . . . 5151 1 35 . 1 1 6 6 LEU H H 1 8.69 0.02 . 1 . . . . . . . . 5151 1 36 . 1 1 6 6 LEU HA H 1 4.95 0.02 . 1 . . . . . . . . 5151 1 37 . 1 1 6 6 LEU HB2 H 1 -1.13 0.02 . 1 . . . . . . . . 5151 1 38 . 1 1 6 6 LEU HB3 H 1 0.81 0.02 . 1 . . . . . . . . 5151 1 39 . 1 1 6 6 LEU HD11 H 1 0.46 0.02 . 1 . . . . . . . . 5151 1 40 . 1 1 6 6 LEU HD12 H 1 0.46 0.02 . 1 . . . . . . . . 5151 1 41 . 1 1 6 6 LEU HD13 H 1 0.46 0.02 . 1 . . . . . . . . 5151 1 42 . 1 1 6 6 LEU HD21 H 1 0.46 0.02 . 1 . . . . . . . . 5151 1 43 . 1 1 6 6 LEU HD22 H 1 0.46 0.02 . 1 . . . . . . . . 5151 1 44 . 1 1 6 6 LEU HD23 H 1 0.46 0.02 . 1 . . . . . . . . 5151 1 45 . 1 1 7 7 ILE H H 1 9.14 0.02 . 1 . . . . . . . . 5151 1 46 . 1 1 7 7 ILE HA H 1 4.27 0.02 . 1 . . . . . . . . 5151 1 47 . 1 1 7 7 ILE HB H 1 1.96 0.02 . 1 . . . . . . . . 5151 1 48 . 1 1 7 7 ILE HG12 H 1 0.78 0.02 . 1 . . . . . . . . 5151 1 49 . 1 1 7 7 ILE HG13 H 1 0.78 0.02 . 1 . . . . . . . . 5151 1 50 . 1 1 7 7 ILE HG21 H 1 1.10 0.02 . 1 . . . . . . . . 5151 1 51 . 1 1 7 7 ILE HG22 H 1 1.10 0.02 . 1 . . . . . . . . 5151 1 52 . 1 1 7 7 ILE HG23 H 1 1.10 0.02 . 1 . . . . . . . . 5151 1 53 . 1 1 7 7 ILE HD11 H 1 1.41 0.02 . 1 . . . . . . . . 5151 1 54 . 1 1 7 7 ILE HD12 H 1 1.41 0.02 . 1 . . . . . . . . 5151 1 55 . 1 1 7 7 ILE HD13 H 1 1.41 0.02 . 1 . . . . . . . . 5151 1 56 . 1 1 8 8 ILE H H 1 8.68 0.02 . 1 . . . . . . . . 5151 1 57 . 1 1 8 8 ILE HA H 1 4.06 0.02 . 1 . . . . . . . . 5151 1 58 . 1 1 8 8 ILE HB H 1 1.51 0.02 . 1 . . . . . . . . 5151 1 59 . 1 1 8 8 ILE HG12 H 1 1.28 0.02 . 1 . . . . . . . . 5151 1 60 . 1 1 8 8 ILE HG13 H 1 1.28 0.02 . 1 . . . . . . . . 5151 1 61 . 1 1 8 8 ILE HG21 H 1 0.69 0.02 . 1 . . . . . . . . 5151 1 62 . 1 1 8 8 ILE HG22 H 1 0.69 0.02 . 1 . . . . . . . . 5151 1 63 . 1 1 8 8 ILE HG23 H 1 0.69 0.02 . 1 . . . . . . . . 5151 1 64 . 1 1 8 8 ILE HD11 H 1 0.61 0.02 . 1 . . . . . . . . 5151 1 65 . 1 1 8 8 ILE HD12 H 1 0.61 0.02 . 1 . . . . . . . . 5151 1 66 . 1 1 8 8 ILE HD13 H 1 0.61 0.02 . 1 . . . . . . . . 5151 1 67 . 1 1 9 9 ASN H H 1 8.96 0.02 . 1 . . . . . . . . 5151 1 68 . 1 1 9 9 ASN HA H 1 5.29 0.02 . 1 . . . . . . . . 5151 1 69 . 1 1 9 9 ASN HB2 H 1 2.53 0.02 . 1 . . . . . . . . 5151 1 70 . 1 1 9 9 ASN HB3 H 1 2.97 0.02 . 1 . . . . . . . . 5151 1 71 . 1 1 9 9 ASN HD21 H 1 6.79 0.02 . 1 . . . . . . . . 5151 1 72 . 1 1 9 9 ASN HD22 H 1 7.13 0.02 . 1 . . . . . . . . 5151 1 73 . 1 1 10 10 GLY H H 1 7.91 0.02 . 1 . . . . . . . . 5151 1 74 . 1 1 10 10 GLY HA2 H 1 4.05 0.02 . 1 . . . . . . . . 5151 1 75 . 1 1 10 10 GLY HA3 H 1 4.42 0.02 . 1 . . . . . . . . 5151 1 76 . 1 1 11 11 LYS H H 1 9.47 0.02 . 1 . . . . . . . . 5151 1 77 . 1 1 11 11 LYS HA H 1 4.07 0.02 . 1 . . . . . . . . 5151 1 78 . 1 1 11 11 LYS HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5151 1 79 . 1 1 11 11 LYS HB3 H 1 1.82 0.02 . 1 . . . . . . . . 5151 1 80 . 1 1 11 11 LYS HG2 H 1 1.47 0.02 . 1 . . . . . . . . 5151 1 81 . 1 1 11 11 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 5151 1 82 . 1 1 11 11 LYS HD2 H 1 1.67 0.02 . 1 . . . . . . . . 5151 1 83 . 1 1 11 11 LYS HD3 H 1 1.67 0.02 . 1 . . . . . . . . 5151 1 84 . 1 1 11 11 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 5151 1 85 . 1 1 11 11 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 5151 1 86 . 1 1 12 12 THR H H 1 8.80 0.02 . 1 . . . . . . . . 5151 1 87 . 1 1 12 12 THR HA H 1 4.36 0.02 . 1 . . . . . . . . 5151 1 88 . 1 1 12 12 THR HB H 1 4.20 0.02 . 1 . . . . . . . . 5151 1 89 . 1 1 12 12 THR HG21 H 1 1.13 0.02 . 1 . . . . . . . . 5151 1 90 . 1 1 12 12 THR HG22 H 1 1.13 0.02 . 1 . . . . . . . . 5151 1 91 . 1 1 12 12 THR HG23 H 1 1.13 0.02 . 1 . . . . . . . . 5151 1 92 . 1 1 13 13 LEU H H 1 7.53 0.02 . 1 . . . . . . . . 5151 1 93 . 1 1 13 13 LEU HA H 1 4.44 0.02 . 1 . . . . . . . . 5151 1 94 . 1 1 13 13 LEU HB2 H 1 1.60 0.02 . 1 . . . . . . . . 5151 1 95 . 1 1 13 13 LEU HB3 H 1 1.60 0.02 . 1 . . . . . . . . 5151 1 96 . 1 1 13 13 LEU HG H 1 1.44 0.02 . 1 . . . . . . . . 5151 1 97 . 1 1 13 13 LEU HD11 H 1 0.80 0.02 . 1 . . . . . . . . 5151 1 98 . 1 1 13 13 LEU HD12 H 1 0.80 0.02 . 1 . . . . . . . . 5151 1 99 . 1 1 13 13 LEU HD13 H 1 0.80 0.02 . 1 . . . . . . . . 5151 1 100 . 1 1 13 13 LEU HD21 H 1 0.88 0.02 . 1 . . . . . . . . 5151 1 101 . 1 1 13 13 LEU HD22 H 1 0.88 0.02 . 1 . . . . . . . . 5151 1 102 . 1 1 13 13 LEU HD23 H 1 0.88 0.02 . 1 . . . . . . . . 5151 1 103 . 1 1 14 14 LYS H H 1 8.10 0.02 . 1 . . . . . . . . 5151 1 104 . 1 1 14 14 LYS HA H 1 5.12 0.02 . 1 . . . . . . . . 5151 1 105 . 1 1 14 14 LYS HB2 H 1 1.74 0.02 . 1 . . . . . . . . 5151 1 106 . 1 1 14 14 LYS HB3 H 1 1.74 0.02 . 1 . . . . . . . . 5151 1 107 . 1 1 14 14 LYS HG2 H 1 1.45 0.02 . 1 . . . . . . . . 5151 1 108 . 1 1 14 14 LYS HG3 H 1 1.89 0.02 . 1 . . . . . . . . 5151 1 109 . 1 1 14 14 LYS HE2 H 1 2.92 0.02 . 1 . . . . . . . . 5151 1 110 . 1 1 14 14 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . 5151 1 111 . 1 1 15 15 GLY H H 1 8.35 0.02 . 1 . . . . . . . . 5151 1 112 . 1 1 15 15 GLY HA2 H 1 4.11 0.02 . 1 . . . . . . . . 5151 1 113 . 1 1 15 15 GLY HA3 H 1 4.26 0.02 . 1 . . . . . . . . 5151 1 114 . 1 1 16 16 GLU H H 1 8.38 0.02 . 1 . . . . . . . . 5151 1 115 . 1 1 16 16 GLU HA H 1 5.60 0.02 . 1 . . . . . . . . 5151 1 116 . 1 1 16 16 GLU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 5151 1 117 . 1 1 16 16 GLU HB3 H 1 2.02 0.02 . 1 . . . . . . . . 5151 1 118 . 1 1 16 16 GLU HG2 H 1 2.12 0.02 . 1 . . . . . . . . 5151 1 119 . 1 1 16 16 GLU HG3 H 1 2.12 0.02 . 1 . . . . . . . . 5151 1 120 . 1 1 17 17 THR H H 1 8.79 0.02 . 1 . . . . . . . . 5151 1 121 . 1 1 17 17 THR HA H 1 4.74 0.02 . 1 . . . . . . . . 5151 1 122 . 1 1 17 17 THR HB H 1 3.95 0.02 . 1 . . . . . . . . 5151 1 123 . 1 1 17 17 THR HG21 H 1 0.49 0.02 . 1 . . . . . . . . 5151 1 124 . 1 1 17 17 THR HG22 H 1 0.49 0.02 . 1 . . . . . . . . 5151 1 125 . 1 1 17 17 THR HG23 H 1 0.49 0.02 . 1 . . . . . . . . 5151 1 126 . 1 1 18 18 THR H H 1 8.06 0.02 . 1 . . . . . . . . 5151 1 127 . 1 1 18 18 THR HA H 1 5.85 0.02 . 1 . . . . . . . . 5151 1 128 . 1 1 18 18 THR HB H 1 4.30 0.02 . 1 . . . . . . . . 5151 1 129 . 1 1 18 18 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 5151 1 130 . 1 1 18 18 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 5151 1 131 . 1 1 18 18 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 5151 1 132 . 1 1 19 19 THR H H 1 9.06 0.02 . 1 . . . . . . . . 5151 1 133 . 1 1 19 19 THR HA H 1 4.64 0.02 . 1 . . . . . . . . 5151 1 134 . 1 1 19 19 THR HB H 1 3.85 0.02 . 1 . . . . . . . . 5151 1 135 . 1 1 19 19 THR HG21 H 1 0.47 0.02 . 1 . . . . . . . . 5151 1 136 . 1 1 19 19 THR HG22 H 1 0.47 0.02 . 1 . . . . . . . . 5151 1 137 . 1 1 19 19 THR HG23 H 1 0.47 0.02 . 1 . . . . . . . . 5151 1 138 . 1 1 20 20 GLU H H 1 8.04 0.02 . 1 . . . . . . . . 5151 1 139 . 1 1 20 20 GLU HA H 1 5.44 0.02 . 1 . . . . . . . . 5151 1 140 . 1 1 20 20 GLU HB2 H 1 1.85 0.02 . 1 . . . . . . . . 5151 1 141 . 1 1 20 20 GLU HB3 H 1 1.93 0.02 . 1 . . . . . . . . 5151 1 142 . 1 1 20 20 GLU HG2 H 1 2.20 0.02 . 1 . . . . . . . . 5151 1 143 . 1 1 20 20 GLU HG3 H 1 2.20 0.02 . 1 . . . . . . . . 5151 1 144 . 1 1 21 21 ALA H H 1 9.34 0.02 . 1 . . . . . . . . 5151 1 145 . 1 1 21 21 ALA HA H 1 4.93 0.02 . 1 . . . . . . . . 5151 1 146 . 1 1 21 21 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . 5151 1 147 . 1 1 21 21 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . 5151 1 148 . 1 1 21 21 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . 5151 1 149 . 1 1 22 22 VAL H H 1 8.81 0.02 . 1 . . . . . . . . 5151 1 150 . 1 1 22 22 VAL HA H 1 4.06 0.02 . 1 . . . . . . . . 5151 1 151 . 1 1 22 22 VAL HB H 1 2.15 0.02 . 1 . . . . . . . . 5151 1 152 . 1 1 22 22 VAL HG11 H 1 1.03 0.02 . 1 . . . . . . . . 5151 1 153 . 1 1 22 22 VAL HG12 H 1 1.03 0.02 . 1 . . . . . . . . 5151 1 154 . 1 1 22 22 VAL HG13 H 1 1.03 0.02 . 1 . . . . . . . . 5151 1 155 . 1 1 22 22 VAL HG21 H 1 1.03 0.02 . 1 . . . . . . . . 5151 1 156 . 1 1 22 22 VAL HG22 H 1 1.03 0.02 . 1 . . . . . . . . 5151 1 157 . 1 1 22 22 VAL HG23 H 1 1.03 0.02 . 1 . . . . . . . . 5151 1 158 . 1 1 23 23 ASP H H 1 7.35 0.02 . 1 . . . . . . . . 5151 1 159 . 1 1 23 23 ASP HA H 1 4.74 0.02 . 1 . . . . . . . . 5151 1 160 . 1 1 23 23 ASP HB2 H 1 3.00 0.02 . 1 . . . . . . . . 5151 1 161 . 1 1 23 23 ASP HB3 H 1 3.08 0.02 . 1 . . . . . . . . 5151 1 162 . 1 1 24 24 ALA H H 1 8.67 0.02 . 1 . . . . . . . . 5151 1 163 . 1 1 24 24 ALA HA H 1 3.12 0.02 . 1 . . . . . . . . 5151 1 164 . 1 1 24 24 ALA HB1 H 1 1.16 0.02 . 1 . . . . . . . . 5151 1 165 . 1 1 24 24 ALA HB2 H 1 1.16 0.02 . 1 . . . . . . . . 5151 1 166 . 1 1 24 24 ALA HB3 H 1 1.16 0.02 . 1 . . . . . . . . 5151 1 167 . 1 1 25 25 ALA H H 1 8.09 0.02 . 1 . . . . . . . . 5151 1 168 . 1 1 25 25 ALA HA H 1 3.94 0.02 . 1 . . . . . . . . 5151 1 169 . 1 1 25 25 ALA HB1 H 1 1.29 0.02 . 1 . . . . . . . . 5151 1 170 . 1 1 25 25 ALA HB2 H 1 1.29 0.02 . 1 . . . . . . . . 5151 1 171 . 1 1 25 25 ALA HB3 H 1 1.29 0.02 . 1 . . . . . . . . 5151 1 172 . 1 1 26 26 THR H H 1 8.18 0.02 . 1 . . . . . . . . 5151 1 173 . 1 1 26 26 THR HA H 1 3.69 0.02 . 1 . . . . . . . . 5151 1 174 . 1 1 26 26 THR HB H 1 4.02 0.02 . 1 . . . . . . . . 5151 1 175 . 1 1 26 26 THR HG21 H 1 1.22 0.02 . 1 . . . . . . . . 5151 1 176 . 1 1 26 26 THR HG22 H 1 1.22 0.02 . 1 . . . . . . . . 5151 1 177 . 1 1 26 26 THR HG23 H 1 1.22 0.02 . 1 . . . . . . . . 5151 1 178 . 1 1 27 27 ALA H H 1 7.21 0.02 . 1 . . . . . . . . 5151 1 179 . 1 1 27 27 ALA HA H 1 3.06 0.02 . 1 . . . . . . . . 5151 1 180 . 1 1 27 27 ALA HB1 H 1 0.37 0.02 . 1 . . . . . . . . 5151 1 181 . 1 1 27 27 ALA HB2 H 1 0.37 0.02 . 1 . . . . . . . . 5151 1 182 . 1 1 27 27 ALA HB3 H 1 0.37 0.02 . 1 . . . . . . . . 5151 1 183 . 1 1 28 28 GLU H H 1 8.35 0.02 . 1 . . . . . . . . 5151 1 184 . 1 1 28 28 GLU HA H 1 2.61 0.02 . 1 . . . . . . . . 5151 1 185 . 1 1 28 28 GLU HB2 H 1 1.81 0.02 . 1 . . . . . . . . 5151 1 186 . 1 1 28 28 GLU HB3 H 1 1.81 0.02 . 1 . . . . . . . . 5151 1 187 . 1 1 28 28 GLU HG2 H 1 1.62 0.02 . 1 . . . . . . . . 5151 1 188 . 1 1 28 28 GLU HG3 H 1 1.62 0.02 . 1 . . . . . . . . 5151 1 189 . 1 1 29 29 LYS H H 1 6.88 0.02 . 1 . . . . . . . . 5151 1 190 . 1 1 29 29 LYS HA H 1 3.70 0.02 . 1 . . . . . . . . 5151 1 191 . 1 1 29 29 LYS HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5151 1 192 . 1 1 29 29 LYS HB3 H 1 1.82 0.02 . 1 . . . . . . . . 5151 1 193 . 1 1 29 29 LYS HG2 H 1 1.31 0.02 . 1 . . . . . . . . 5151 1 194 . 1 1 29 29 LYS HG3 H 1 1.31 0.02 . 1 . . . . . . . . 5151 1 195 . 1 1 29 29 LYS HD2 H 1 1.52 0.02 . 1 . . . . . . . . 5151 1 196 . 1 1 29 29 LYS HD3 H 1 1.59 0.02 . 1 . . . . . . . . 5151 1 197 . 1 1 29 29 LYS HE2 H 1 2.88 0.02 . 1 . . . . . . . . 5151 1 198 . 1 1 29 29 LYS HE3 H 1 2.88 0.02 . 1 . . . . . . . . 5151 1 199 . 1 1 30 30 VAL H H 1 7.35 0.02 . 1 . . . . . . . . 5151 1 200 . 1 1 30 30 VAL HA H 1 3.57 0.02 . 1 . . . . . . . . 5151 1 201 . 1 1 30 30 VAL HB H 1 1.71 0.02 . 1 . . . . . . . . 5151 1 202 . 1 1 30 30 VAL HG11 H 1 0.76 0.02 . 1 . . . . . . . . 5151 1 203 . 1 1 30 30 VAL HG12 H 1 0.76 0.02 . 1 . . . . . . . . 5151 1 204 . 1 1 30 30 VAL HG13 H 1 0.76 0.02 . 1 . . . . . . . . 5151 1 205 . 1 1 30 30 VAL HG21 H 1 0.88 0.02 . 1 . . . . . . . . 5151 1 206 . 1 1 30 30 VAL HG22 H 1 0.88 0.02 . 1 . . . . . . . . 5151 1 207 . 1 1 30 30 VAL HG23 H 1 0.88 0.02 . 1 . . . . . . . . 5151 1 208 . 1 1 31 31 PHE H H 1 8.52 0.02 . 1 . . . . . . . . 5151 1 209 . 1 1 31 31 PHE HA H 1 4.75 0.02 . 1 . . . . . . . . 5151 1 210 . 1 1 31 31 PHE HB2 H 1 2.78 0.02 . 1 . . . . . . . . 5151 1 211 . 1 1 31 31 PHE HB3 H 1 3.34 0.02 . 1 . . . . . . . . 5151 1 212 . 1 1 31 31 PHE HD1 H 1 6.53 0.02 . 1 . . . . . . . . 5151 1 213 . 1 1 31 31 PHE HD2 H 1 6.53 0.02 . 1 . . . . . . . . 5151 1 214 . 1 1 31 31 PHE HE1 H 1 7.06 0.02 . 1 . . . . . . . . 5151 1 215 . 1 1 31 31 PHE HE2 H 1 7.06 0.02 . 1 . . . . . . . . 5151 1 216 . 1 1 31 31 PHE HZ H 1 7.18 0.02 . 1 . . . . . . . . 5151 1 217 . 1 1 32 32 LYS H H 1 9.04 0.02 . 1 . . . . . . . . 5151 1 218 . 1 1 32 32 LYS HA H 1 4.08 0.02 . 1 . . . . . . . . 5151 1 219 . 1 1 32 32 LYS HB2 H 1 1.51 0.02 . 1 . . . . . . . . 5151 1 220 . 1 1 32 32 LYS HB3 H 1 1.64 0.02 . 1 . . . . . . . . 5151 1 221 . 1 1 32 32 LYS HG2 H 1 0.38 0.02 . 1 . . . . . . . . 5151 1 222 . 1 1 32 32 LYS HG3 H 1 0.74 0.02 . 1 . . . . . . . . 5151 1 223 . 1 1 32 32 LYS HD2 H 1 0.99 0.02 . 1 . . . . . . . . 5151 1 224 . 1 1 32 32 LYS HD3 H 1 1.05 0.02 . 1 . . . . . . . . 5151 1 225 . 1 1 33 33 GLN H H 1 7.60 0.02 . 1 . . . . . . . . 5151 1 226 . 1 1 33 33 GLN HA H 1 4.03 0.02 . 1 . . . . . . . . 5151 1 227 . 1 1 33 33 GLN HB2 H 1 2.22 0.02 . 1 . . . . . . . . 5151 1 228 . 1 1 33 33 GLN HB3 H 1 2.22 0.02 . 1 . . . . . . . . 5151 1 229 . 1 1 33 33 GLN HG2 H 1 2.42 0.02 . 1 . . . . . . . . 5151 1 230 . 1 1 33 33 GLN HG3 H 1 2.42 0.02 . 1 . . . . . . . . 5151 1 231 . 1 1 33 33 GLN HE21 H 1 6.87 0.02 . 1 . . . . . . . . 5151 1 232 . 1 1 33 33 GLN HE22 H 1 7.89 0.02 . 1 . . . . . . . . 5151 1 233 . 1 1 34 34 TYR H H 1 8.25 0.02 . 1 . . . . . . . . 5151 1 234 . 1 1 34 34 TYR HA H 1 4.25 0.02 . 1 . . . . . . . . 5151 1 235 . 1 1 34 34 TYR HB2 H 1 3.29 0.02 . 1 . . . . . . . . 5151 1 236 . 1 1 34 34 TYR HB3 H 1 3.37 0.02 . 1 . . . . . . . . 5151 1 237 . 1 1 34 34 TYR HD1 H 1 6.96 0.02 . 1 . . . . . . . . 5151 1 238 . 1 1 34 34 TYR HD2 H 1 6.96 0.02 . 1 . . . . . . . . 5151 1 239 . 1 1 34 34 TYR HE1 H 1 6.68 0.02 . 1 . . . . . . . . 5151 1 240 . 1 1 34 34 TYR HE2 H 1 6.68 0.02 . 1 . . . . . . . . 5151 1 241 . 1 1 35 35 ALA H H 1 9.13 0.02 . 1 . . . . . . . . 5151 1 242 . 1 1 35 35 ALA HA H 1 3.86 0.02 . 1 . . . . . . . . 5151 1 243 . 1 1 35 35 ALA HB1 H 1 1.85 0.02 . 1 . . . . . . . . 5151 1 244 . 1 1 35 35 ALA HB2 H 1 1.85 0.02 . 1 . . . . . . . . 5151 1 245 . 1 1 35 35 ALA HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5151 1 246 . 1 1 36 36 ASN H H 1 8.40 0.02 . 1 . . . . . . . . 5151 1 247 . 1 1 36 36 ASN HA H 1 4.46 0.02 . 1 . . . . . . . . 5151 1 248 . 1 1 36 36 ASN HB2 H 1 2.93 0.02 . 1 . . . . . . . . 5151 1 249 . 1 1 36 36 ASN HB3 H 1 2.93 0.02 . 1 . . . . . . . . 5151 1 250 . 1 1 36 36 ASN HD21 H 1 6.92 0.02 . 1 . . . . . . . . 5151 1 251 . 1 1 36 36 ASN HD22 H 1 7.58 0.02 . 1 . . . . . . . . 5151 1 252 . 1 1 37 37 ASP H H 1 8.85 0.02 . 1 . . . . . . . . 5151 1 253 . 1 1 37 37 ASP HA H 1 4.36 0.02 . 1 . . . . . . . . 5151 1 254 . 1 1 37 37 ASP HB2 H 1 2.56 0.02 . 1 . . . . . . . . 5151 1 255 . 1 1 37 37 ASP HB3 H 1 2.69 0.02 . 1 . . . . . . . . 5151 1 256 . 1 1 38 38 ASN H H 1 7.39 0.02 . 1 . . . . . . . . 5151 1 257 . 1 1 38 38 ASN HA H 1 4.62 0.02 . 1 . . . . . . . . 5151 1 258 . 1 1 38 38 ASN HB2 H 1 2.08 0.02 . 1 . . . . . . . . 5151 1 259 . 1 1 38 38 ASN HB3 H 1 2.67 0.02 . 1 . . . . . . . . 5151 1 260 . 1 1 38 38 ASN HD21 H 1 6.39 0.02 . 1 . . . . . . . . 5151 1 261 . 1 1 38 38 ASN HD22 H 1 6.61 0.02 . 1 . . . . . . . . 5151 1 262 . 1 1 39 39 GLY H H 1 7.79 0.02 . 1 . . . . . . . . 5151 1 263 . 1 1 39 39 GLY HA2 H 1 3.91 0.02 . 1 . . . . . . . . 5151 1 264 . 1 1 39 39 GLY HA3 H 1 3.91 0.02 . 1 . . . . . . . . 5151 1 265 . 1 1 40 40 ILE H H 1 8.17 0.02 . 1 . . . . . . . . 5151 1 266 . 1 1 40 40 ILE HA H 1 4.21 0.02 . 1 . . . . . . . . 5151 1 267 . 1 1 40 40 ILE HB H 1 1.68 0.02 . 1 . . . . . . . . 5151 1 268 . 1 1 40 40 ILE HG12 H 1 1.09 0.02 . 1 . . . . . . . . 5151 1 269 . 1 1 40 40 ILE HG13 H 1 1.09 0.02 . 1 . . . . . . . . 5151 1 270 . 1 1 40 40 ILE HG21 H 1 0.62 0.02 . 1 . . . . . . . . 5151 1 271 . 1 1 40 40 ILE HG22 H 1 0.62 0.02 . 1 . . . . . . . . 5151 1 272 . 1 1 40 40 ILE HG23 H 1 0.62 0.02 . 1 . . . . . . . . 5151 1 273 . 1 1 40 40 ILE HD11 H 1 0.71 0.02 . 1 . . . . . . . . 5151 1 274 . 1 1 40 40 ILE HD12 H 1 0.71 0.02 . 1 . . . . . . . . 5151 1 275 . 1 1 40 40 ILE HD13 H 1 0.71 0.02 . 1 . . . . . . . . 5151 1 276 . 1 1 41 41 ASP H H 1 8.82 0.02 . 1 . . . . . . . . 5151 1 277 . 1 1 41 41 ASP HA H 1 4.94 0.02 . 1 . . . . . . . . 5151 1 278 . 1 1 41 41 ASP HB2 H 1 2.55 0.02 . 1 . . . . . . . . 5151 1 279 . 1 1 41 41 ASP HB3 H 1 2.76 0.02 . 1 . . . . . . . . 5151 1 280 . 1 1 42 42 GLY H H 1 7.99 0.02 . 1 . . . . . . . . 5151 1 281 . 1 1 42 42 GLY HA2 H 1 3.55 0.02 . 1 . . . . . . . . 5151 1 282 . 1 1 42 42 GLY HA3 H 1 4.33 0.02 . 1 . . . . . . . . 5151 1 283 . 1 1 43 43 GLU H H 1 8.22 0.02 . 1 . . . . . . . . 5151 1 284 . 1 1 43 43 GLU HA H 1 4.73 0.02 . 1 . . . . . . . . 5151 1 285 . 1 1 43 43 GLU HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5151 1 286 . 1 1 43 43 GLU HB3 H 1 2.06 0.02 . 1 . . . . . . . . 5151 1 287 . 1 1 43 43 GLU HG2 H 1 2.25 0.02 . 1 . . . . . . . . 5151 1 288 . 1 1 43 43 GLU HG3 H 1 2.36 0.02 . 1 . . . . . . . . 5151 1 289 . 1 1 44 44 TRP H H 1 9.30 0.02 . 1 . . . . . . . . 5151 1 290 . 1 1 44 44 TRP HA H 1 5.38 0.02 . 1 . . . . . . . . 5151 1 291 . 1 1 44 44 TRP HB2 H 1 3.13 0.02 . 1 . . . . . . . . 5151 1 292 . 1 1 44 44 TRP HB3 H 1 3.34 0.02 . 1 . . . . . . . . 5151 1 293 . 1 1 44 44 TRP HD1 H 1 7.50 0.02 . 1 . . . . . . . . 5151 1 294 . 1 1 44 44 TRP HE1 H 1 10.43 0.02 . 1 . . . . . . . . 5151 1 295 . 1 1 44 44 TRP HE3 H 1 7.58 0.02 . 1 . . . . . . . . 5151 1 296 . 1 1 44 44 TRP HZ2 H 1 7.27 0.02 . 1 . . . . . . . . 5151 1 297 . 1 1 44 44 TRP HZ3 H 1 6.61 0.02 . 1 . . . . . . . . 5151 1 298 . 1 1 44 44 TRP HH2 H 1 6.73 0.02 . 1 . . . . . . . . 5151 1 299 . 1 1 45 45 THR H H 1 9.26 0.02 . 1 . . . . . . . . 5151 1 300 . 1 1 45 45 THR HA H 1 4.85 0.02 . 1 . . . . . . . . 5151 1 301 . 1 1 45 45 THR HB H 1 4.23 0.02 . 1 . . . . . . . . 5151 1 302 . 1 1 45 45 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 5151 1 303 . 1 1 45 45 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 5151 1 304 . 1 1 45 45 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 5151 1 305 . 1 1 46 46 TYR H H 1 8.53 0.02 . 1 . . . . . . . . 5151 1 306 . 1 1 46 46 TYR HA H 1 4.97 0.02 . 1 . . . . . . . . 5151 1 307 . 1 1 46 46 TYR HB2 H 1 2.48 0.02 . 1 . . . . . . . . 5151 1 308 . 1 1 46 46 TYR HB3 H 1 2.87 0.02 . 1 . . . . . . . . 5151 1 309 . 1 1 47 47 ASP H H 1 7.68 0.02 . 1 . . . . . . . . 5151 1 310 . 1 1 47 47 ASP HA H 1 4.56 0.02 . 1 . . . . . . . . 5151 1 311 . 1 1 47 47 ASP HB2 H 1 2.26 0.02 . 1 . . . . . . . . 5151 1 312 . 1 1 47 47 ASP HB3 H 1 2.59 0.02 . 1 . . . . . . . . 5151 1 313 . 1 1 48 48 ASP H H 1 8.55 0.02 . 1 . . . . . . . . 5151 1 314 . 1 1 48 48 ASP HA H 1 4.16 0.02 . 1 . . . . . . . . 5151 1 315 . 1 1 48 48 ASP HB2 H 1 2.50 0.02 . 1 . . . . . . . . 5151 1 316 . 1 1 48 48 ASP HB3 H 1 2.83 0.02 . 1 . . . . . . . . 5151 1 317 . 1 1 49 49 ALA H H 1 8.29 0.02 . 1 . . . . . . . . 5151 1 318 . 1 1 49 49 ALA HA H 1 4.09 0.02 . 1 . . . . . . . . 5151 1 319 . 1 1 49 49 ALA HB1 H 1 1.49 0.02 . 1 . . . . . . . . 5151 1 320 . 1 1 49 49 ALA HB2 H 1 1.49 0.02 . 1 . . . . . . . . 5151 1 321 . 1 1 49 49 ALA HB3 H 1 1.49 0.02 . 1 . . . . . . . . 5151 1 322 . 1 1 50 50 THR H H 1 6.99 0.02 . 1 . . . . . . . . 5151 1 323 . 1 1 50 50 THR HA H 1 4.38 0.02 . 1 . . . . . . . . 5151 1 324 . 1 1 50 50 THR HG21 H 1 1.07 0.02 . 1 . . . . . . . . 5151 1 325 . 1 1 50 50 THR HG22 H 1 1.07 0.02 . 1 . . . . . . . . 5151 1 326 . 1 1 50 50 THR HG23 H 1 1.07 0.02 . 1 . . . . . . . . 5151 1 327 . 1 1 51 51 LYS H H 1 7.84 0.02 . 1 . . . . . . . . 5151 1 328 . 1 1 51 51 LYS HA H 1 4.20 0.02 . 1 . . . . . . . . 5151 1 329 . 1 1 51 51 LYS HB2 H 1 2.10 0.02 . 1 . . . . . . . . 5151 1 330 . 1 1 51 51 LYS HB3 H 1 2.10 0.02 . 1 . . . . . . . . 5151 1 331 . 1 1 51 51 LYS HG2 H 1 1.82 0.02 . 1 . . . . . . . . 5151 1 332 . 1 1 51 51 LYS HG3 H 1 1.82 0.02 . 1 . . . . . . . . 5151 1 333 . 1 1 51 51 LYS HD2 H 1 1.16 0.02 . 1 . . . . . . . . 5151 1 334 . 1 1 51 51 LYS HD3 H 1 1.34 0.02 . 1 . . . . . . . . 5151 1 335 . 1 1 51 51 LYS HE2 H 1 2.87 0.02 . 1 . . . . . . . . 5151 1 336 . 1 1 51 51 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . 5151 1 337 . 1 1 52 52 THR H H 1 7.45 0.02 . 1 . . . . . . . . 5151 1 338 . 1 1 52 52 THR HA H 1 5.51 0.02 . 1 . . . . . . . . 5151 1 339 . 1 1 52 52 THR HB H 1 3.77 0.02 . 1 . . . . . . . . 5151 1 340 . 1 1 52 52 THR HG21 H 1 1.01 0.02 . 1 . . . . . . . . 5151 1 341 . 1 1 52 52 THR HG22 H 1 1.01 0.02 . 1 . . . . . . . . 5151 1 342 . 1 1 52 52 THR HG23 H 1 1.01 0.02 . 1 . . . . . . . . 5151 1 343 . 1 1 53 53 PHE H H 1 10.43 0.02 . 1 . . . . . . . . 5151 1 344 . 1 1 53 53 PHE HA H 1 5.68 0.02 . 1 . . . . . . . . 5151 1 345 . 1 1 53 53 PHE HB2 H 1 3.21 0.02 . 1 . . . . . . . . 5151 1 346 . 1 1 53 53 PHE HB3 H 1 3.25 0.02 . 1 . . . . . . . . 5151 1 347 . 1 1 53 53 PHE HD1 H 1 7.77 0.02 . 1 . . . . . . . . 5151 1 348 . 1 1 53 53 PHE HD2 H 1 7.77 0.02 . 1 . . . . . . . . 5151 1 349 . 1 1 53 53 PHE HE1 H 1 7.10 0.02 . 1 . . . . . . . . 5151 1 350 . 1 1 53 53 PHE HE2 H 1 7.10 0.02 . 1 . . . . . . . . 5151 1 351 . 1 1 53 53 PHE HZ H 1 6.95 0.02 . 1 . . . . . . . . 5151 1 352 . 1 1 54 54 THR H H 1 9.09 0.02 . 1 . . . . . . . . 5151 1 353 . 1 1 54 54 THR HA H 1 5.24 0.02 . 1 . . . . . . . . 5151 1 354 . 1 1 54 54 THR HB H 1 3.81 0.02 . 1 . . . . . . . . 5151 1 355 . 1 1 54 54 THR HG21 H 1 0.95 0.02 . 1 . . . . . . . . 5151 1 356 . 1 1 54 54 THR HG22 H 1 0.95 0.02 . 1 . . . . . . . . 5151 1 357 . 1 1 54 54 THR HG23 H 1 0.95 0.02 . 1 . . . . . . . . 5151 1 358 . 1 1 55 55 VAL H H 1 8.33 0.02 . 1 . . . . . . . . 5151 1 359 . 1 1 55 55 VAL HA H 1 4.50 0.02 . 1 . . . . . . . . 5151 1 360 . 1 1 55 55 VAL HB H 1 -0.32 0.02 . 1 . . . . . . . . 5151 1 361 . 1 1 55 55 VAL HG11 H 1 0.39 0.02 . 1 . . . . . . . . 5151 1 362 . 1 1 55 55 VAL HG12 H 1 0.39 0.02 . 1 . . . . . . . . 5151 1 363 . 1 1 55 55 VAL HG13 H 1 0.39 0.02 . 1 . . . . . . . . 5151 1 364 . 1 1 55 55 VAL HG21 H 1 0.39 0.02 . 1 . . . . . . . . 5151 1 365 . 1 1 55 55 VAL HG22 H 1 0.39 0.02 . 1 . . . . . . . . 5151 1 366 . 1 1 55 55 VAL HG23 H 1 0.39 0.02 . 1 . . . . . . . . 5151 1 367 . 1 1 56 56 THR H H 1 8.40 0.02 . 1 . . . . . . . . 5151 1 368 . 1 1 56 56 THR HA H 1 4.73 0.02 . 1 . . . . . . . . 5151 1 369 . 1 1 56 56 THR HB H 1 3.86 0.02 . 1 . . . . . . . . 5151 1 370 . 1 1 56 56 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 5151 1 371 . 1 1 56 56 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 5151 1 372 . 1 1 56 56 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 5151 1 373 . 1 1 57 57 GLU H H 1 7.87 0.02 . 1 . . . . . . . . 5151 1 374 . 1 1 57 57 GLU HA H 1 4.27 0.02 . 1 . . . . . . . . 5151 1 375 . 1 1 57 57 GLU HB2 H 1 1.95 0.02 . 1 . . . . . . . . 5151 1 376 . 1 1 57 57 GLU HB3 H 1 2.17 0.02 . 1 . . . . . . . . 5151 1 377 . 1 1 57 57 GLU HG2 H 1 2.28 0.02 . 1 . . . . . . . . 5151 1 378 . 1 1 57 57 GLU HG3 H 1 2.28 0.02 . 1 . . . . . . . . 5151 1 stop_ save_