data_16854 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16854 _Entry.Title ; an eye lens fragment from human alpha-crystallin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-11 _Entry.Accession_date 2010-04-11 _Entry.Last_release_date 2012-08-02 _Entry.Original_release_date 2012-08-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Kandala Chary . V.R. . 16854 2 Atul Srivastava . K. . 16854 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16854 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 16854 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 . . 2012-08-02 2010-04-11 original author . 16854 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16854 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR resonance assignment of an eye lens fragment from huma aloha crystallin' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kandala Chary . V.R. . 16854 1 2 Atul Srivastava . K. . 16854 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16854 _Assembly.ID 1 _Assembly.Name 'eye lens fragment' _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 . _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 'eye lens fragment' 1 $fragment A . yes native no no . . . 16854 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fragment _Entity.Sf_category entity _Entity.Sf_framecode fragment _Entity.Entry_ID 16854 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name fragment _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 SDRDKFVIFLDVKHF _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2015-11-25 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 3L1E . "Bovine Alphaa Crystallin Zinc Bound" . . . . . 100.00 106 100.00 100.00 2.42e+00 . . . . 16854 1 2 no PDB 3L1F . "Bovine Alphaa Crystallin" . . . . . 100.00 103 100.00 100.00 2.44e+00 . . . . 16854 1 3 no DBJ BAA95535 . "alphaA-crystallin (CRYA1) [Homo sapiens]" . . . . . 100.00 173 100.00 100.00 6.43e+00 . . . . 16854 1 4 no DBJ BAE25387 . "unnamed protein product [Mus musculus]" . . . . . 100.00 173 100.00 100.00 6.05e+00 . . . . 16854 1 5 no EMBL CAA24530 . "crystallin [Rattus norvegicus]" . . . . . 100.00 121 100.00 100.00 2.73e+00 . . . . 16854 1 6 no EMBL CAA26696 . "alpha A crystallin [Mesocricetus auratus]" . . . . . 100.00 127 100.00 100.00 4.51e+00 . . . . 16854 1 7 no EMBL CAA32891 . "crystallin [Homo sapiens]" . . . . . 100.00 104 100.00 100.00 4.01e+00 . . . . 16854 1 8 no EMBL CAA64668 . "alpha-A-crystallin [Oryctolagus cuniculus]" . . . . . 100.00 173 100.00 100.00 5.99e+00 . . . . 16854 1 9 no EMBL CAC35358 . "alphaA-crystallin [Cavia porcellus]" . . . . . 100.00 31 100.00 100.00 4.03e+00 . . . . 16854 1 10 no GB AAA30471 . "alpha-A-crystallin [Bos taurus]" . . . . . 100.00 173 100.00 100.00 5.87e+00 . . . . 16854 1 11 no GB AAA37469 . "alpha-A crystallin, partial [Mus musculus]" . . . . . 100.00 103 100.00 100.00 3.67e+00 . . . . 16854 1 12 no GB AAA37470 . "alpha-A-ins crystallin, partial [Mus musculus]" . . . . . 100.00 126 100.00 100.00 4.52e+00 . . . . 16854 1 13 no GB AAA37471 . "alpha-A-crystallin, partial [Mus musculus]" . . . . . 100.00 163 100.00 100.00 5.03e+00 . . . . 16854 1 14 no GB AAA66165 . "alpha-A-ins-crystallin [Nannospalax ehrenbergi]" . . . . . 100.00 196 100.00 100.00 6.69e+00 . . . . 16854 1 15 no PIR CYGCAA . "alpha-crystallin chain A - bush baby (tentative sequence)" . . . . . 100.00 173 100.00 100.00 5.81e+00 . . . . 16854 1 16 no PRF 1504307A . "alphaA crystallin" . . . . . 100.00 127 100.00 100.00 5.01e+00 . . . . 16854 1 17 no PRF 2021294A . "alpha-A crystallin" . . . . . 100.00 173 100.00 100.00 6.43e+00 . . . . 16854 1 18 no PRF 751000A . "crystallin alphaA" . . . . . 100.00 173 100.00 100.00 5.87e+00 . . . . 16854 1 19 no PRF 751000B . "crystallin alphaA" . . . . . 100.00 172 100.00 100.00 6.32e+00 . . . . 16854 1 20 no PRF 751000C . "crystallin alphaA2" . . . . . 100.00 173 100.00 100.00 6.05e+00 . . . . 16854 1 21 no REF NP_000385 . "alpha-crystallin A chain [Homo sapiens]" . . . . . 100.00 173 100.00 100.00 6.43e+00 . . . . 16854 1 22 no REF NP_001012476 . "alpha-crystallin A chain [Ovis aries]" . . . . . 100.00 173 100.00 100.00 5.76e+00 . . . . 16854 1 23 no REF NP_001074367 . "alpha-crystallin A chain [Canis lupus familiaris]" . . . . . 100.00 173 100.00 100.00 6.05e+00 . . . . 16854 1 24 no REF NP_001075875 . "alpha-crystallin A chain [Oryctolagus cuniculus]" . . . . . 100.00 173 100.00 100.00 5.81e+00 . . . . 16854 1 25 no REF NP_001157483 . "alpha-crystallin A chain [Equus caballus]" . . . . . 100.00 173 100.00 100.00 5.81e+00 . . . . 16854 1 26 no SP P02470 . "RecName: Full=Alpha-crystallin A chain; Contains: RecName: Full=Alpha-crystallin A(1-172); Contains: RecName: Full=Alpha-crysta" . . . . . 100.00 173 100.00 100.00 5.87e+00 . . . . 16854 1 27 no SP P02472 . "RecName: Full=Alpha-crystallin A chain" . . . . . 100.00 173 100.00 100.00 6.11e+00 . . . . 16854 1 28 no SP P02474 . "RecName: Full=Alpha-crystallin A chain" . . . . . 100.00 173 100.00 100.00 5.64e+00 . . . . 16854 1 29 no SP P02475 . "RecName: Full=Alpha-crystallin A chain" . . . . . 100.00 173 100.00 100.00 5.81e+00 . . . . 16854 1 30 no SP P02476 . "RecName: Full=Alpha-crystallin A chain" . . . . . 100.00 173 100.00 100.00 5.81e+00 . . . . 16854 1 31 no TPG DAA32986 . "TPA: alpha-crystallin A chain [Bos taurus]" . . . . . 100.00 173 100.00 100.00 5.87e+00 . . . . 16854 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 . SER . 16854 1 2 . ASP . 16854 1 3 . ARG . 16854 1 4 . ASP . 16854 1 5 . LYS . 16854 1 6 . PHE . 16854 1 7 . VAL . 16854 1 8 . ILE . 16854 1 9 . PHE . 16854 1 10 . LEU . 16854 1 11 . ASP . 16854 1 12 . VAL . 16854 1 13 . LYS . 16854 1 14 . HIS . 16854 1 15 . PHE . 16854 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 . SER 1 1 16854 1 . ASP 2 2 16854 1 . ARG 3 3 16854 1 . ASP 4 4 16854 1 . LYS 5 5 16854 1 . PHE 6 6 16854 1 . VAL 7 7 16854 1 . ILE 8 8 16854 1 . PHE 9 9 16854 1 . LEU 10 10 16854 1 . ASP 11 11 16854 1 . VAL 12 12 16854 1 . LYS 13 13 16854 1 . HIS 14 14 16854 1 . PHE 15 15 16854 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 16854 _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 $fragment . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16854 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 16854 _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 $fragment . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . 'not applicable' . . . . . . 16854 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16854 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 fragment 'natural abundance' . . 1 $fragment . . 700 . . uM . . . . 16854 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16854 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16854 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16854 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 fragment 'natural abundance' . . 1 $fragment . . 700 . . uM . . . . 16854 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16854 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16854 _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 6.8 . pH 16854 1 pressure 1 . atm 16854 1 temperature 298 . K 16854 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 16854 _Software.ID 1 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 16854 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16854 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16854 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16854 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16854 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16854 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID http://www.nmr.ch/doku.php . . 16854 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16854 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16854 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16854 _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 spectrometer_1 Bruker Avance . 800 . . . 16854 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 16854 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16854 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16854 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16854 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16854 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16854 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16854 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16854 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_referenced_eye_lens_fragment _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode referenced_eye_lens_fragment _Assigned_chem_shift_list.Entry_ID 16854 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 16854 1 2 '2D 1H-1H NOESY' . . . 16854 1 4 '2D 1H-1H NOESY' . . . 16854 1 5 '2D DQF-COSY' . . . 16854 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 2 2 ASP H H 1 8.9369 0.02 . 1 . . . . 2 ASP H . 16854 1 2 . 1 1 2 2 ASP HA H 1 4.7549 0.02 . 1 . . . . 2 ASP HA . 16854 1 3 . 1 1 2 2 ASP HB2 H 1 2.9059 0.02 . 2 . . . . 2 ASP HB2 . 16854 1 4 . 1 1 2 2 ASP HB3 H 1 2.8319 0.02 . 2 . . . . 2 ASP HB3 . 16854 1 5 . 1 1 3 3 ARG H H 1 8.4529 0.02 . 1 . . . . 3 ARG H . 16854 1 6 . 1 1 3 3 ARG HA H 1 4.2639 0.02 . 1 . . . . 3 ARG HA . 16854 1 7 . 1 1 3 3 ARG HB2 H 1 1.8429 0.02 . 2 . . . . 3 ARG HB2 . 16854 1 8 . 1 1 3 3 ARG HB3 H 1 1.7409 0.02 . 2 . . . . 3 ARG HB3 . 16854 1 9 . 1 1 3 3 ARG HD2 H 1 3.1729 0.02 . 1 . . . . 3 ARG HD2 . 16854 1 10 . 1 1 3 3 ARG HD3 H 1 3.1729 0.02 . 1 . . . . 3 ARG HD3 . 16854 1 11 . 1 1 3 3 ARG HG2 H 1 1.6119 0.02 . 1 . . . . 3 ARG HG2 . 16854 1 12 . 1 1 3 3 ARG HG3 H 1 1.6119 0.02 . 1 . . . . 3 ARG HG3 . 16854 1 13 . 1 1 4 4 ASP H H 1 8.3379 0.02 . 1 . . . . 4 ASP H . 16854 1 14 . 1 1 4 4 ASP HA H 1 4.6139 0.02 . 1 . . . . 4 ASP HA . 16854 1 15 . 1 1 4 4 ASP HB2 H 1 2.8399 0.02 . 2 . . . . 4 ASP HB2 . 16854 1 16 . 1 1 4 4 ASP HB3 H 1 2.7939 0.02 . 2 . . . . 4 ASP HB3 . 16854 1 17 . 1 1 5 5 LYS H H 1 8.1599 0.02 . 1 . . . . 5 LYS H . 16854 1 18 . 1 1 5 5 LYS HA H 1 4.1899 0.02 . 1 . . . . 5 LYS HA . 16854 1 19 . 1 1 6 6 PHE H H 1 8.0849 0.02 . 1 . . . . 6 PHE H . 16854 1 20 . 1 1 6 6 PHE HA H 1 4.6319 0.02 . 1 . . . . 6 PHE HA . 16854 1 21 . 1 1 6 6 PHE HB2 H 1 3.1209 0.02 . 2 . . . . 6 PHE HB2 . 16854 1 22 . 1 1 6 6 PHE HB3 H 1 2.9819 0.02 . 2 . . . . 6 PHE HB3 . 16854 1 23 . 1 1 7 7 VAL H H 1 7.9409 0.02 . 1 . . . . 7 VAL H . 16854 1 24 . 1 1 7 7 VAL HA H 1 3.9989 0.02 . 1 . . . . 7 VAL HA . 16854 1 25 . 1 1 7 7 VAL HB H 1 1.9029 0.02 . 1 . . . . 7 VAL HB . 16854 1 26 . 1 1 7 7 VAL HG11 H 1 0.8559 0.02 . 1 . . . . 7 VAL HG1 . 16854 1 27 . 1 1 7 7 VAL HG12 H 1 0.8559 0.02 . 1 . . . . 7 VAL HG1 . 16854 1 28 . 1 1 7 7 VAL HG13 H 1 0.8559 0.02 . 1 . . . . 7 VAL HG1 . 16854 1 29 . 1 1 7 7 VAL HG21 H 1 0.7399 0.02 . 1 . . . . 7 VAL HG2 . 16854 1 30 . 1 1 7 7 VAL HG22 H 1 0.7399 0.02 . 1 . . . . 7 VAL HG2 . 16854 1 31 . 1 1 7 7 VAL HG23 H 1 0.7399 0.02 . 1 . . . . 7 VAL HG2 . 16854 1 32 . 1 1 8 8 ILE H H 1 8.0709 0.02 . 1 . . . . 8 ILE H . 16854 1 33 . 1 1 8 8 ILE HA H 1 4.0629 0.02 . 1 . . . . 8 ILE HA . 16854 1 34 . 1 1 8 8 ILE HB H 1 1.7359 0.02 . 1 . . . . 8 ILE HB . 16854 1 35 . 1 1 8 8 ILE HD11 H 1 0.8029 0.02 . 1 . . . . 8 ILE HD1 . 16854 1 36 . 1 1 8 8 ILE HD12 H 1 0.8029 0.02 . 1 . . . . 8 ILE HD1 . 16854 1 37 . 1 1 8 8 ILE HD13 H 1 0.8029 0.02 . 1 . . . . 8 ILE HD1 . 16854 1 38 . 1 1 8 8 ILE HG12 H 1 1.4119 0.02 . 1 . . . . 8 ILE HG12 . 16854 1 39 . 1 1 8 8 ILE HG21 H 1 1.1119 0.02 . 1 . . . . 8 ILE HG2 . 16854 1 40 . 1 1 8 8 ILE HG22 H 1 1.1119 0.02 . 1 . . . . 8 ILE HG2 . 16854 1 41 . 1 1 8 8 ILE HG23 H 1 1.1119 0.02 . 1 . . . . 8 ILE HG2 . 16854 1 42 . 1 1 9 9 PHE H H 1 8.3179 0.02 . 1 . . . . 9 PHE H . 16854 1 43 . 1 1 9 9 PHE HA H 1 4.6189 0.02 . 1 . . . . 9 PHE HA . 16854 1 44 . 1 1 9 9 PHE HB2 H 1 3.0789 0.02 . 2 . . . . 9 PHE HB2 . 16854 1 45 . 1 1 9 9 PHE HB3 H 1 2.9739 0.02 . 2 . . . . 9 PHE HB3 . 16854 1 46 . 1 1 10 10 LEU H H 1 8.1589 0.02 . 1 . . . . 10 LEU H . 16854 1 47 . 1 1 10 10 LEU HA H 1 4.2899 0.02 . 1 . . . . 10 LEU HA . 16854 1 48 . 1 1 10 10 LEU HD11 H 1 0.8739 0.02 . 1 . . . . 10 LEU HD1 . 16854 1 49 . 1 1 10 10 LEU HD12 H 1 0.8739 0.02 . 1 . . . . 10 LEU HD1 . 16854 1 50 . 1 1 10 10 LEU HD13 H 1 0.8739 0.02 . 1 . . . . 10 LEU HD1 . 16854 1 51 . 1 1 10 10 LEU HD21 H 1 0.8329 0.02 . 1 . . . . 10 LEU HD2 . 16854 1 52 . 1 1 10 10 LEU HD22 H 1 0.8329 0.02 . 1 . . . . 10 LEU HD2 . 16854 1 53 . 1 1 10 10 LEU HD23 H 1 0.8329 0.02 . 1 . . . . 10 LEU HD2 . 16854 1 54 . 1 1 11 11 ASP H H 1 8.3719 0.02 . 1 . . . . 11 ASP H . 16854 1 55 . 1 1 11 11 ASP HA H 1 4.6509 0.02 . 1 . . . . 11 ASP HA . 16854 1 56 . 1 1 11 11 ASP HB2 H 1 2.9119 0.02 . 2 . . . . 11 ASP HB2 . 16854 1 57 . 1 1 11 11 ASP HB3 H 1 2.7429 0.02 . 2 . . . . 11 ASP HB3 . 16854 1 58 . 1 1 12 12 VAL H H 1 7.9619 0.02 . 1 . . . . 12 VAL H . 16854 1 59 . 1 1 12 12 VAL HA H 1 4.0439 0.02 . 1 . . . . 12 VAL HA . 16854 1 60 . 1 1 12 12 VAL HB H 1 2.0229 0.02 . 1 . . . . 12 VAL HB . 16854 1 61 . 1 1 12 12 VAL HG11 H 1 0.8679 0.02 . 1 . . . . 12 VAL HG1 . 16854 1 62 . 1 1 12 12 VAL HG12 H 1 0.8679 0.02 . 1 . . . . 12 VAL HG1 . 16854 1 63 . 1 1 12 12 VAL HG13 H 1 0.8679 0.02 . 1 . . . . 12 VAL HG1 . 16854 1 64 . 1 1 12 12 VAL HG21 H 1 0.8429 0.02 . 1 . . . . 12 VAL HG2 . 16854 1 65 . 1 1 12 12 VAL HG22 H 1 0.8429 0.02 . 1 . . . . 12 VAL HG2 . 16854 1 66 . 1 1 12 12 VAL HG23 H 1 0.8429 0.02 . 1 . . . . 12 VAL HG2 . 16854 1 67 . 1 1 13 13 LYS H H 1 8.2929 0.02 . 1 . . . . 13 LYS H . 16854 1 68 . 1 1 13 13 LYS HA H 1 4.2059 0.02 . 1 . . . . 13 LYS HA . 16854 1 69 . 1 1 13 13 LYS HB2 H 1 1.6309 0.02 . 1 . . . . 13 LYS HB2 . 16854 1 70 . 1 1 13 13 LYS HB3 H 1 1.6309 0.02 . 1 . . . . 13 LYS HB3 . 16854 1 71 . 1 1 13 13 LYS HD2 H 1 1.3349 0.02 . 1 . . . . 13 LYS HD2 . 16854 1 72 . 1 1 13 13 LYS HD3 H 1 1.3349 0.02 . 1 . . . . 13 LYS HD3 . 16854 1 73 . 1 1 13 13 LYS HG2 H 1 1.2559 0.02 . 1 . . . . 13 LYS HG2 . 16854 1 74 . 1 1 13 13 LYS HG3 H 1 1.2559 0.02 . 1 . . . . 13 LYS HG3 . 16854 1 75 . 1 1 14 14 HIS H H 1 8.3779 0.02 . 1 . . . . 14 HIS H . 16854 1 76 . 1 1 14 14 HIS HA H 1 4.6349 0.02 . 1 . . . . 14 HIS HA . 16854 1 77 . 1 1 14 14 HIS HB2 H 1 3.1619 0.02 . 2 . . . . 14 HIS HB2 . 16854 1 78 . 1 1 14 14 HIS HB3 H 1 3.0769 0.02 . 2 . . . . 14 HIS HB3 . 16854 1 79 . 1 1 15 15 PHE H H 1 8.2809 0.02 . 1 . . . . 15 PHE H . 16854 1 80 . 1 1 15 15 PHE HA H 1 4.5719 0.02 . 1 . . . . 15 PHE HA . 16854 1 81 . 1 1 15 15 PHE HB2 H 1 3.2029 0.02 . 2 . . . . 15 PHE HB2 . 16854 1 82 . 1 1 15 15 PHE HB3 H 1 2.9799 0.02 . 2 . . . . 15 PHE HB3 . 16854 1 stop_ save_