data_355 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 355 _Entry.Title ; Hydrogen Exchange of the Tryptophan Residues in Bovine, Goat, Guinea Pig, and Human alpha-Lactalbumin ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Yoshiaki Harushima . . . 355 2 Shintaro Sugai . . . 355 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 355 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 3 355 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 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 355 2 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 355 3 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 355 4 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 355 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 355 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Harushima, Yoshiaki, Sugai, Shintaro, "Hydrogen Exchange of the Tryptophan Residues in Bovine, Goat, Guinea Pig, and Human alpha-Lactalbumin," Biochemistry 28, 8568-8576 (1989). ; _Citation.Title ; Hydrogen Exchange of the Tryptophan Residues in Bovine, Goat, Guinea Pig, and Human alpha-Lactalbumin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _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 8568 _Citation.Page_last 8576 _Citation.Year 1989 _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 Yoshiaki Harushima . . . 355 1 2 Shintaro Sugai . . . 355 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_alpha-lactalbumin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_alpha-lactalbumin _Assembly.Entry_ID 355 _Assembly.ID 1 _Assembly.Name alpha-lactalbumin _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 alpha-lactalbumin 1 $alpha-lactalbumin . . . . . . . . . 355 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID alpha-lactalbumin system 355 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-lactalbumin _Entity.Sf_category entity _Entity.Sf_framecode alpha-lactalbumin _Entity.Entry_ID 355 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-lactalbumin _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 ; XXFXXXXXXXXXXXXXXYXX XXXXXWXXXXFHXXXYXXXX XXXXXXXXXYXXFXXXXXXW XXXXXXXXXXXXXXXXXXXF XXXXXXXXXXXXXXXXXXXX XXYWXXXXXXXXXXXXXW ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.4.1.22 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2005-11-22 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 . . BMRB 355 . alpha-lactalbumin . . . . . 100.00 14 100 100 0.001 . . . . 355 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID alpha-lactalbumin common 355 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 . X . 355 1 2 . X . 355 1 3 . PHE . 355 1 4 . X . 355 1 5 . X . 355 1 6 . X . 355 1 7 . X . 355 1 8 . X . 355 1 9 . X . 355 1 10 . X . 355 1 11 . X . 355 1 12 . X . 355 1 13 . X . 355 1 14 . X . 355 1 15 . X . 355 1 16 . X . 355 1 17 . X . 355 1 18 . TYR . 355 1 19 . X . 355 1 20 . X . 355 1 21 . X . 355 1 22 . X . 355 1 23 . X . 355 1 24 . X . 355 1 25 . X . 355 1 26 . TRP . 355 1 27 . X . 355 1 28 . X . 355 1 29 . X . 355 1 30 . X . 355 1 31 . PHE . 355 1 32 . HIS . 355 1 33 . X . 355 1 34 . X . 355 1 35 . X . 355 1 36 . TYR . 355 1 37 . X . 355 1 38 . X . 355 1 39 . X . 355 1 40 . X . 355 1 41 . X . 355 1 42 . X . 355 1 43 . X . 355 1 44 . X . 355 1 45 . X . 355 1 46 . X . 355 1 47 . X . 355 1 48 . X . 355 1 49 . X . 355 1 50 . TYR . 355 1 51 . X . 355 1 52 . X . 355 1 53 . PHE . 355 1 54 . X . 355 1 55 . X . 355 1 56 . X . 355 1 57 . X . 355 1 58 . X . 355 1 59 . X . 355 1 60 . TRP . 355 1 61 . X . 355 1 62 . X . 355 1 63 . X . 355 1 64 . X . 355 1 65 . X . 355 1 66 . X . 355 1 67 . X . 355 1 68 . X . 355 1 69 . X . 355 1 70 . X . 355 1 71 . X . 355 1 72 . X . 355 1 73 . X . 355 1 74 . X . 355 1 75 . X . 355 1 76 . X . 355 1 77 . X . 355 1 78 . X . 355 1 79 . X . 355 1 80 . PHE . 355 1 81 . X . 355 1 82 . X . 355 1 83 . X . 355 1 84 . X . 355 1 85 . X . 355 1 86 . X . 355 1 87 . X . 355 1 88 . X . 355 1 89 . X . 355 1 90 . X . 355 1 91 . X . 355 1 92 . X . 355 1 93 . X . 355 1 94 . X . 355 1 95 . X . 355 1 96 . X . 355 1 97 . X . 355 1 98 . X . 355 1 99 . X . 355 1 100 . X . 355 1 101 . X . 355 1 102 . X . 355 1 103 . TYR . 355 1 104 . TRP . 355 1 105 . X . 355 1 106 . X . 355 1 107 . H1 . 355 1 108 . X . 355 1 109 . X . 355 1 110 . X . 355 1 111 . X . 355 1 112 . X . 355 1 113 . X . 355 1 114 . X . 355 1 115 . X . 355 1 116 . X . 355 1 117 . X . 355 1 118 . TRP . 355 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 . X 1 1 355 1 . X 2 2 355 1 . PHE 3 3 355 1 . X 4 4 355 1 . X 5 5 355 1 . X 6 6 355 1 . X 7 7 355 1 . X 8 8 355 1 . X 9 9 355 1 . X 10 10 355 1 . X 11 11 355 1 . X 12 12 355 1 . X 13 13 355 1 . X 14 14 355 1 . X 15 15 355 1 . X 16 16 355 1 . X 17 17 355 1 . TYR 18 18 355 1 . X 19 19 355 1 . X 20 20 355 1 . X 21 21 355 1 . X 22 22 355 1 . X 23 23 355 1 . X 24 24 355 1 . X 25 25 355 1 . TRP 26 26 355 1 . X 27 27 355 1 . X 28 28 355 1 . X 29 29 355 1 . X 30 30 355 1 . PHE 31 31 355 1 . HIS 32 32 355 1 . X 33 33 355 1 . X 34 34 355 1 . X 35 35 355 1 . TYR 36 36 355 1 . X 37 37 355 1 . X 38 38 355 1 . X 39 39 355 1 . X 40 40 355 1 . X 41 41 355 1 . X 42 42 355 1 . X 43 43 355 1 . X 44 44 355 1 . X 45 45 355 1 . X 46 46 355 1 . X 47 47 355 1 . X 48 48 355 1 . X 49 49 355 1 . TYR 50 50 355 1 . X 51 51 355 1 . X 52 52 355 1 . PHE 53 53 355 1 . X 54 54 355 1 . X 55 55 355 1 . X 56 56 355 1 . X 57 57 355 1 . X 58 58 355 1 . X 59 59 355 1 . TRP 60 60 355 1 . X 61 61 355 1 . X 62 62 355 1 . X 63 63 355 1 . X 64 64 355 1 . X 65 65 355 1 . X 66 66 355 1 . X 67 67 355 1 . X 68 68 355 1 . X 69 69 355 1 . X 70 70 355 1 . X 71 71 355 1 . X 72 72 355 1 . X 73 73 355 1 . X 74 74 355 1 . X 75 75 355 1 . X 76 76 355 1 . X 77 77 355 1 . X 78 78 355 1 . X 79 79 355 1 . PHE 80 80 355 1 . X 81 81 355 1 . X 82 82 355 1 . X 83 83 355 1 . X 84 84 355 1 . X 85 85 355 1 . X 86 86 355 1 . X 87 87 355 1 . X 88 88 355 1 . X 89 89 355 1 . X 90 90 355 1 . X 91 91 355 1 . X 92 92 355 1 . X 93 93 355 1 . X 94 94 355 1 . X 95 95 355 1 . X 96 96 355 1 . X 97 97 355 1 . X 98 98 355 1 . X 99 99 355 1 . X 100 100 355 1 . X 101 101 355 1 . X 102 102 355 1 . TYR 103 103 355 1 . TRP 104 104 355 1 . X 105 105 355 1 . X 106 106 355 1 . H1 107 107 355 1 . X 108 108 355 1 . X 109 109 355 1 . X 110 110 355 1 . X 111 111 355 1 . X 112 112 355 1 . X 113 113 355 1 . X 114 114 355 1 . X 115 115 355 1 . X 116 116 355 1 . X 117 117 355 1 . TRP 118 118 355 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 355 _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 $alpha-lactalbumin . . . . 'Homo sapiens' human . . . . Homo sapiens generic . . . . . . . . . . . milk . . . . . . . . 355 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 355 _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 $alpha-lactalbumin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 355 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_H1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode H1 _Chem_comp.Entry_ID 355 _Chem_comp.ID H1 _Chem_comp.Provenance . _Chem_comp.Name Nt-(1-(4-phenyl-3S-tosylamidobutan-2-onyl))-L-histidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Nt-(1-(4-phenyl-3S-tosylamidobutan-2-onyl))-L-histidine common 355 H1 H1 abbreviation 355 H1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 355 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 355 _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 pH 6.6 . na 355 1 temperature 298 . K 355 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 355 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 355 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 355 _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 . TSP . . . . . ppm 0 . . . . . . . . . . . . 355 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 355 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 355 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 60 60 TRP HD1 H 1 7.37 . . 1 . . . . . . . . 355 1 2 . 1 1 60 60 TRP HE1 H 1 11.06 . . 1 . . . . . . . . 355 1 3 . 1 1 60 60 TRP HZ2 H 1 6.68 . . 1 . . . . . . . . 355 1 stop_ save_