data_192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 192 _Entry.Title ; Determination of the Three-Dimensional Solution Structure of the C-Terminal Domain of CellobiohydrolOCe I from Trichodermi reesi. A Study using NMR and Hybrid distance Geometry-Dynamical Simulated Annealing. ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _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 Per Kraulis . J. . 192 2 G. Clore . Marius . 192 3 Michael Nilges . . . 192 4 Alwyn Jones . . . 192 5 Goran Petterson . . . 192 6 Jonathan Knowles . . . 192 7 Angela Gronenborn . M. . 192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 218 192 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 5 . . 2010-06-10 . revision BMRB 'Complete natural source information' 192 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 192 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 192 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 192 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 192 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 192 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Kraulis, Per J., Clore, G. Marius, Nilges, Michael, Jones, Alwyn, Petterson, Goran, Knowles, Jonathan, Gronenborn, Angela M., "Determination of the Three-Dimensional Solution Structure of the C-Terminal Domain of CellobiohydrolOCe I from Trichodermi reesi. A Study using NMR and Hybrid distance Geometry-Dynamical Simulated Annealing.," Biochemistry 28, 7241-7257 (1989). ; _Citation.Title ; Determination of the Three-Dimensional Solution Structure of the C-Terminal Domain of CellobiohydrolOCe I from Trichodermi reesi. A Study using NMR and Hybrid distance Geometry-Dynamical Simulated Annealing. ; _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 7241 _Citation.Page_last 7257 _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 Per Kraulis . J. . 192 1 2 G. Clore . Marius . 192 1 3 Michael Nilges . . . 192 1 4 Alwyn Jones . . . 192 1 5 Goran Petterson . . . 192 1 6 Jonathan Knowles . . . 192 1 7 Angela Gronenborn . M. . 192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cellobiohydrolase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cellobiohydrolase _Assembly.Entry_ID 192 _Assembly.ID 1 _Assembly.Name cellobiohydrolase _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 cellobiohydrolase 1 $cellobiohydrolase . . . . . . . . . 192 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID cellobiohydrolase system 192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cellobiohydrolase _Entity.Sf_category entity _Entity.Sf_framecode cellobiohydrolase _Entity.Entry_ID 192 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cellobiohydrolase _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 ; TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL ; _Entity.Polymer_seq_one_letter_code ; TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.2.1.91 _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 BMRB 196 . cellobiohydrolase . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 192 1 2 no BMRB 25331 . CBM_2M . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 192 1 3 no BMRB 25332 . CBM_3M . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 192 1 4 no BMRB 4057 . "cellulose-binding domain" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 192 1 5 no BMRB 4058 . "cellulose-binding domain of Cellobiohydrolase I" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 192 1 6 no BMRB 4059 . "cellulose-binding domain" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 192 1 7 no PDB 1AZ6 . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 192 1 8 no PDB 1AZH . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 192 1 9 no PDB 1AZJ . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 192 1 10 no PDB 1AZK . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 192 1 11 no PDB 1CBH . "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 192 1 12 no PDB 2CBH . "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 192 1 13 no PDB 2MWJ . "Solution Structure Of Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1 And Se" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 192 1 14 no PDB 2MWK . "Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1, Ser3, And Ser14" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 192 1 15 no EMBL CAA49596 . "cellulose 1,4-beta-cellobiosidase [Trichoderma koningii]" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 192 1 16 no GB AAG15502 . "CBDCBHI-cohesin hybrid, partial [synthetic construct]" . . . . . 100.00 210 100.00 100.00 4.53e-16 . . . . 192 1 17 no GB AAP57751 . "Cip1 [Trichoderma reesei]" . . . . . 100.00 316 97.22 100.00 6.62e-15 . . . . 192 1 18 no GB AAQ76092 . "cellobiohydrolase I [Trichoderma viride]" . . . . . 100.00 514 100.00 100.00 1.98e-14 . . . . 192 1 19 no GB AEP40512 . "chimeric cellulase FnCel5A-TrCBM1-1 [synthetic construct]" . . . . . 100.00 385 100.00 100.00 1.45e-18 . . . . 192 1 20 no GB AFP58843 . "cellobiohydrolase I, partial [Trichoderma koningii]" . . . . . 100.00 497 97.22 100.00 5.15e-14 . . . . 192 1 21 no PIR S45380 . "cellulose 1,4-beta-cellobiosidase (EC 3.2.1.91) - fungus (Trichoderma koningii)" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 192 1 22 no PRF 1003195A . "cellobiohydrolase,beta glucan" . . . . . 91.67 490 96.97 96.97 9.03e-12 . . . . 192 1 23 no REF XP_006961566 . "carbohydrate-binding module family 1 [Trichoderma reesei QM6a]" . . . . . 100.00 316 97.22 100.00 6.62e-15 . . . . 192 1 24 no REF XP_006969224 . "glycoside hydrolase family 7 [Trichoderma reesei QM6a]" . . . . . 100.00 514 100.00 100.00 1.85e-14 . . . . 192 1 25 no SP P62694 . "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 192 1 26 no SP P62695 . "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 192 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '36 aa C terminal' variant 192 1 cellobiohydrolase common 192 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 . THR . 192 1 2 . GLN . 192 1 3 . SER . 192 1 4 . HIS . 192 1 5 . TYR . 192 1 6 . GLY . 192 1 7 . GLN . 192 1 8 . CYS . 192 1 9 . GLY . 192 1 10 . GLY . 192 1 11 . ILE . 192 1 12 . GLY . 192 1 13 . TYR . 192 1 14 . SER . 192 1 15 . GLY . 192 1 16 . PRO . 192 1 17 . THR . 192 1 18 . VAL . 192 1 19 . CYS . 192 1 20 . ALA . 192 1 21 . SER . 192 1 22 . GLY . 192 1 23 . THR . 192 1 24 . THR . 192 1 25 . CYS . 192 1 26 . GLN . 192 1 27 . VAL . 192 1 28 . LEU . 192 1 29 . ASN . 192 1 30 . PRO . 192 1 31 . TYR . 192 1 32 . TYR . 192 1 33 . SER . 192 1 34 . GLN . 192 1 35 . CYS . 192 1 36 . LEU . 192 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 . THR 1 1 192 1 . GLN 2 2 192 1 . SER 3 3 192 1 . HIS 4 4 192 1 . TYR 5 5 192 1 . GLY 6 6 192 1 . GLN 7 7 192 1 . CYS 8 8 192 1 . GLY 9 9 192 1 . GLY 10 10 192 1 . ILE 11 11 192 1 . GLY 12 12 192 1 . TYR 13 13 192 1 . SER 14 14 192 1 . GLY 15 15 192 1 . PRO 16 16 192 1 . THR 17 17 192 1 . VAL 18 18 192 1 . CYS 19 19 192 1 . ALA 20 20 192 1 . SER 21 21 192 1 . GLY 22 22 192 1 . THR 23 23 192 1 . THR 24 24 192 1 . CYS 25 25 192 1 . GLN 26 26 192 1 . VAL 27 27 192 1 . LEU 28 28 192 1 . ASN 29 29 192 1 . PRO 30 30 192 1 . TYR 31 31 192 1 . TYR 32 32 192 1 . SER 33 33 192 1 . GLN 34 34 192 1 . CYS 35 35 192 1 . LEU 36 36 192 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 192 _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 $cellobiohydrolase . 431241 organism . 'Trichoderma reesei' . . . Eukaryota Fungi Trichoderma reesei generic . . . . . . . . . . . . . . . . . . . . 192 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 192 _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 $cellobiohydrolase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 192 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 192 _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 192 _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 3.9 . na 192 1 temperature 300 . K 192 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 192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 192 _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 unknown unknown . 0 'spectrometer information not available' . . 192 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 192 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 192 1 stop_ 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 192 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 192 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 192 _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 . 192 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 THR HA H 1 3.93 . . 1 . . . . . . . . 192 1 2 . 1 1 1 1 THR HB H 1 4.12 . . 1 . . . . . . . . 192 1 3 . 1 1 1 1 THR HG21 H 1 1.23 . . 1 . . . . . . . . 192 1 4 . 1 1 1 1 THR HG22 H 1 1.23 . . 1 . . . . . . . . 192 1 5 . 1 1 1 1 THR HG23 H 1 1.23 . . 1 . . . . . . . . 192 1 6 . 1 1 2 2 GLN H H 1 9.19 . . 1 . . . . . . . . 192 1 7 . 1 1 2 2 GLN HA H 1 4.76 . . 1 . . . . . . . . 192 1 8 . 1 1 2 2 GLN HB2 H 1 1.83 . . 2 . . . . . . . . 192 1 9 . 1 1 2 2 GLN HB3 H 1 1.9 . . 2 . . . . . . . . 192 1 10 . 1 1 2 2 GLN HG2 H 1 2.23 . . 2 . . . . . . . . 192 1 11 . 1 1 2 2 GLN HG3 H 1 2.63 . . 2 . . . . . . . . 192 1 12 . 1 1 3 3 SER H H 1 8.78 . . 1 . . . . . . . . 192 1 13 . 1 1 3 3 SER HA H 1 4.4 . . 1 . . . . . . . . 192 1 14 . 1 1 3 3 SER HB2 H 1 3.88 . . 2 . . . . . . . . 192 1 15 . 1 1 3 3 SER HB3 H 1 3.94 . . 2 . . . . . . . . 192 1 16 . 1 1 4 4 HIS H H 1 8.73 . . 1 . . . . . . . . 192 1 17 . 1 1 4 4 HIS HA H 1 4.08 . . 1 . . . . . . . . 192 1 18 . 1 1 4 4 HIS HB2 H 1 2.95 . . 1 . . . . . . . . 192 1 19 . 1 1 4 4 HIS HB3 H 1 3.1 . . 1 . . . . . . . . 192 1 20 . 1 1 4 4 HIS HD2 H 1 6.82 . . 1 . . . . . . . . 192 1 21 . 1 1 4 4 HIS HE1 H 1 8.56 . . 1 . . . . . . . . 192 1 22 . 1 1 5 5 TYR H H 1 9.31 . . 1 . . . . . . . . 192 1 23 . 1 1 5 5 TYR HA H 1 4.09 . . 1 . . . . . . . . 192 1 24 . 1 1 5 5 TYR HB2 H 1 3.25 . . 1 . . . . . . . . 192 1 25 . 1 1 5 5 TYR HB3 H 1 3.06 . . 1 . . . . . . . . 192 1 26 . 1 1 5 5 TYR HD1 H 1 6.8 . . 1 . . . . . . . . 192 1 27 . 1 1 5 5 TYR HD2 H 1 6.8 . . 1 . . . . . . . . 192 1 28 . 1 1 5 5 TYR HE1 H 1 6.47 . . 1 . . . . . . . . 192 1 29 . 1 1 5 5 TYR HE2 H 1 6.47 . . 1 . . . . . . . . 192 1 30 . 1 1 6 6 GLY H H 1 8.8 . . 1 . . . . . . . . 192 1 31 . 1 1 6 6 GLY HA2 H 1 4.23 . . 1 . . . . . . . . 192 1 32 . 1 1 6 6 GLY HA3 H 1 3.52 . . 1 . . . . . . . . 192 1 33 . 1 1 7 7 GLN H H 1 8.65 . . 1 . . . . . . . . 192 1 34 . 1 1 7 7 GLN HA H 1 4.28 . . 1 . . . . . . . . 192 1 35 . 1 1 7 7 GLN HB2 H 1 2.07 . . 1 . . . . . . . . 192 1 36 . 1 1 7 7 GLN HB3 H 1 1.69 . . 1 . . . . . . . . 192 1 37 . 1 1 7 7 GLN HG2 H 1 1.05 . . 2 . . . . . . . . 192 1 38 . 1 1 7 7 GLN HG3 H 1 2.28 . . 2 . . . . . . . . 192 1 39 . 1 1 7 7 GLN HE21 H 1 7.16 . . 2 . . . . . . . . 192 1 40 . 1 1 7 7 GLN HE22 H 1 6.98 . . 2 . . . . . . . . 192 1 41 . 1 1 8 8 CYS H H 1 7.95 . . 1 . . . . . . . . 192 1 42 . 1 1 8 8 CYS HA H 1 5.2 . . 1 . . . . . . . . 192 1 43 . 1 1 8 8 CYS HB2 H 1 3.47 . . 1 . . . . . . . . 192 1 44 . 1 1 8 8 CYS HB3 H 1 2.82 . . 1 . . . . . . . . 192 1 45 . 1 1 9 9 GLY H H 1 6.67 . . 1 . . . . . . . . 192 1 46 . 1 1 9 9 GLY HA2 H 1 3.83 . . 2 . . . . . . . . 192 1 47 . 1 1 9 9 GLY HA3 H 1 4.24 . . 2 . . . . . . . . 192 1 48 . 1 1 10 10 GLY H H 1 8.61 . . 1 . . . . . . . . 192 1 49 . 1 1 10 10 GLY HA2 H 1 3.83 . . 1 . . . . . . . . 192 1 50 . 1 1 10 10 GLY HA3 H 1 4.32 . . 1 . . . . . . . . 192 1 51 . 1 1 11 11 ILE H H 1 8.4 . . 1 . . . . . . . . 192 1 52 . 1 1 11 11 ILE HA H 1 3.8 . . 1 . . . . . . . . 192 1 53 . 1 1 11 11 ILE HB H 1 1.27 . . 1 . . . . . . . . 192 1 54 . 1 1 11 11 ILE HG12 H 1 .97 . . 2 . . . . . . . . 192 1 55 . 1 1 11 11 ILE HG13 H 1 1.5 . . 2 . . . . . . . . 192 1 56 . 1 1 11 11 ILE HG21 H 1 .9 . . 1 . . . . . . . . 192 1 57 . 1 1 11 11 ILE HG22 H 1 .9 . . 1 . . . . . . . . 192 1 58 . 1 1 11 11 ILE HG23 H 1 .9 . . 1 . . . . . . . . 192 1 59 . 1 1 11 11 ILE HD11 H 1 .48 . . 1 . . . . . . . . 192 1 60 . 1 1 11 11 ILE HD12 H 1 .48 . . 1 . . . . . . . . 192 1 61 . 1 1 11 11 ILE HD13 H 1 .48 . . 1 . . . . . . . . 192 1 62 . 1 1 12 12 GLY H H 1 9.06 . . 1 . . . . . . . . 192 1 63 . 1 1 12 12 GLY HA2 H 1 3.76 . . 1 . . . . . . . . 192 1 64 . 1 1 12 12 GLY HA3 H 1 4.32 . . 1 . . . . . . . . 192 1 65 . 1 1 13 13 TYR H H 1 7.96 . . 1 . . . . . . . . 192 1 66 . 1 1 13 13 TYR HA H 1 4.64 . . 1 . . . . . . . . 192 1 67 . 1 1 13 13 TYR HB2 H 1 2.82 . . 1 . . . . . . . . 192 1 68 . 1 1 13 13 TYR HB3 H 1 2.91 . . 1 . . . . . . . . 192 1 69 . 1 1 13 13 TYR HD1 H 1 6.92 . . 1 . . . . . . . . 192 1 70 . 1 1 13 13 TYR HD2 H 1 6.92 . . 1 . . . . . . . . 192 1 71 . 1 1 13 13 TYR HE1 H 1 6.49 . . 1 . . . . . . . . 192 1 72 . 1 1 13 13 TYR HE2 H 1 6.49 . . 1 . . . . . . . . 192 1 73 . 1 1 13 13 TYR HH H 1 9.01 . . 1 . . . . . . . . 192 1 74 . 1 1 14 14 SER H H 1 8.43 . . 1 . . . . . . . . 192 1 75 . 1 1 14 14 SER HA H 1 4.52 . . 1 . . . . . . . . 192 1 76 . 1 1 14 14 SER HB2 H 1 3.79 . . 1 . . . . . . . . 192 1 77 . 1 1 14 14 SER HB3 H 1 3.64 . . 1 . . . . . . . . 192 1 78 . 1 1 15 15 GLY H H 1 5.16 . . 1 . . . . . . . . 192 1 79 . 1 1 15 15 GLY HA2 H 1 4.06 . . 1 . . . . . . . . 192 1 80 . 1 1 15 15 GLY HA3 H 1 3.63 . . 1 . . . . . . . . 192 1 81 . 1 1 16 16 PRO HA H 1 4.5 . . 1 . . . . . . . . 192 1 82 . 1 1 16 16 PRO HB2 H 1 1.8 . . 1 . . . . . . . . 192 1 83 . 1 1 16 16 PRO HB3 H 1 2.37 . . 1 . . . . . . . . 192 1 84 . 1 1 16 16 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 192 1 85 . 1 1 16 16 PRO HG3 H 1 2.06 . . 2 . . . . . . . . 192 1 86 . 1 1 16 16 PRO HD2 H 1 3.53 . . 2 . . . . . . . . 192 1 87 . 1 1 16 16 PRO HD3 H 1 3.66 . . 2 . . . . . . . . 192 1 88 . 1 1 17 17 THR H H 1 8.43 . . 1 . . . . . . . . 192 1 89 . 1 1 17 17 THR HA H 1 4.74 . . 1 . . . . . . . . 192 1 90 . 1 1 17 17 THR HB H 1 4.62 . . 1 . . . . . . . . 192 1 91 . 1 1 17 17 THR HG21 H 1 1.32 . . 1 . . . . . . . . 192 1 92 . 1 1 17 17 THR HG22 H 1 1.32 . . 1 . . . . . . . . 192 1 93 . 1 1 17 17 THR HG23 H 1 1.32 . . 1 . . . . . . . . 192 1 94 . 1 1 18 18 VAL H H 1 7.18 . . 1 . . . . . . . . 192 1 95 . 1 1 18 18 VAL HA H 1 4.12 . . 1 . . . . . . . . 192 1 96 . 1 1 18 18 VAL HB H 1 2.01 . . 1 . . . . . . . . 192 1 97 . 1 1 18 18 VAL HG11 H 1 .97 . . 2 . . . . . . . . 192 1 98 . 1 1 18 18 VAL HG12 H 1 .97 . . 2 . . . . . . . . 192 1 99 . 1 1 18 18 VAL HG13 H 1 .97 . . 2 . . . . . . . . 192 1 100 . 1 1 18 18 VAL HG21 H 1 .99 . . 2 . . . . . . . . 192 1 101 . 1 1 18 18 VAL HG22 H 1 .99 . . 2 . . . . . . . . 192 1 102 . 1 1 18 18 VAL HG23 H 1 .99 . . 2 . . . . . . . . 192 1 103 . 1 1 19 19 CYS H H 1 8.68 . . 1 . . . . . . . . 192 1 104 . 1 1 19 19 CYS HA H 1 4.65 . . 1 . . . . . . . . 192 1 105 . 1 1 19 19 CYS HB2 H 1 2.26 . . 1 . . . . . . . . 192 1 106 . 1 1 19 19 CYS HB3 H 1 3.65 . . 1 . . . . . . . . 192 1 107 . 1 1 20 20 ALA H H 1 8.1 . . 1 . . . . . . . . 192 1 108 . 1 1 20 20 ALA HA H 1 4.06 . . 1 . . . . . . . . 192 1 109 . 1 1 20 20 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 192 1 110 . 1 1 20 20 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 192 1 111 . 1 1 20 20 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 192 1 112 . 1 1 21 21 SER H H 1 8.44 . . 1 . . . . . . . . 192 1 113 . 1 1 21 21 SER HA H 1 4.2 . . 1 . . . . . . . . 192 1 114 . 1 1 21 21 SER HB2 H 1 3.86 . . 1 . . . . . . . . 192 1 115 . 1 1 21 21 SER HB3 H 1 3.86 . . 1 . . . . . . . . 192 1 116 . 1 1 22 22 GLY H H 1 8.88 . . 1 . . . . . . . . 192 1 117 . 1 1 22 22 GLY HA2 H 1 3.62 . . 1 . . . . . . . . 192 1 118 . 1 1 22 22 GLY HA3 H 1 4.31 . . 1 . . . . . . . . 192 1 119 . 1 1 23 23 THR H H 1 8.14 . . 1 . . . . . . . . 192 1 120 . 1 1 23 23 THR HA H 1 4.72 . . 1 . . . . . . . . 192 1 121 . 1 1 23 23 THR HB H 1 3.77 . . 1 . . . . . . . . 192 1 122 . 1 1 23 23 THR HG21 H 1 .48 . . 1 . . . . . . . . 192 1 123 . 1 1 23 23 THR HG22 H 1 .48 . . 1 . . . . . . . . 192 1 124 . 1 1 23 23 THR HG23 H 1 .48 . . 1 . . . . . . . . 192 1 125 . 1 1 24 24 THR H H 1 9.36 . . 1 . . . . . . . . 192 1 126 . 1 1 24 24 THR HA H 1 4.5 . . 1 . . . . . . . . 192 1 127 . 1 1 24 24 THR HB H 1 4.02 . . 1 . . . . . . . . 192 1 128 . 1 1 24 24 THR HG21 H 1 1.13 . . 1 . . . . . . . . 192 1 129 . 1 1 24 24 THR HG22 H 1 1.13 . . 1 . . . . . . . . 192 1 130 . 1 1 24 24 THR HG23 H 1 1.13 . . 1 . . . . . . . . 192 1 131 . 1 1 25 25 CYS H H 1 8.83 . . 1 . . . . . . . . 192 1 132 . 1 1 25 25 CYS HA H 1 4.58 . . 1 . . . . . . . . 192 1 133 . 1 1 25 25 CYS HB2 H 1 3.16 . . 1 . . . . . . . . 192 1 134 . 1 1 25 25 CYS HB3 H 1 2.93 . . 1 . . . . . . . . 192 1 135 . 1 1 26 26 GLN H H 1 9.04 . . 1 . . . . . . . . 192 1 136 . 1 1 26 26 GLN HA H 1 4.61 . . 1 . . . . . . . . 192 1 137 . 1 1 26 26 GLN HB2 H 1 1.94 . . 1 . . . . . . . . 192 1 138 . 1 1 26 26 GLN HB3 H 1 2.07 . . 1 . . . . . . . . 192 1 139 . 1 1 26 26 GLN HG2 H 1 2.26 . . 2 . . . . . . . . 192 1 140 . 1 1 26 26 GLN HG3 H 1 2.43 . . 2 . . . . . . . . 192 1 141 . 1 1 26 26 GLN HE21 H 1 7.04 . . 1 . . . . . . . . 192 1 142 . 1 1 26 26 GLN HE22 H 1 6.74 . . 1 . . . . . . . . 192 1 143 . 1 1 27 27 VAL H H 1 8.63 . . 1 . . . . . . . . 192 1 144 . 1 1 27 27 VAL HA H 1 4.07 . . 1 . . . . . . . . 192 1 145 . 1 1 27 27 VAL HB H 1 1.93 . . 1 . . . . . . . . 192 1 146 . 1 1 27 27 VAL HG11 H 1 .68 . . 1 . . . . . . . . 192 1 147 . 1 1 27 27 VAL HG12 H 1 .68 . . 1 . . . . . . . . 192 1 148 . 1 1 27 27 VAL HG13 H 1 .68 . . 1 . . . . . . . . 192 1 149 . 1 1 27 27 VAL HG21 H 1 .91 . . 1 . . . . . . . . 192 1 150 . 1 1 27 27 VAL HG22 H 1 .91 . . 1 . . . . . . . . 192 1 151 . 1 1 27 27 VAL HG23 H 1 .91 . . 1 . . . . . . . . 192 1 152 . 1 1 28 28 LEU H H 1 8.63 . . 1 . . . . . . . . 192 1 153 . 1 1 28 28 LEU HA H 1 4.72 . . 1 . . . . . . . . 192 1 154 . 1 1 28 28 LEU HB2 H 1 1.8 . . 1 . . . . . . . . 192 1 155 . 1 1 28 28 LEU HB3 H 1 1.91 . . 1 . . . . . . . . 192 1 156 . 1 1 28 28 LEU HG H 1 1.8 . . 1 . . . . . . . . 192 1 157 . 1 1 28 28 LEU HD11 H 1 .93 . . 2 . . . . . . . . 192 1 158 . 1 1 28 28 LEU HD12 H 1 .93 . . 2 . . . . . . . . 192 1 159 . 1 1 28 28 LEU HD13 H 1 .93 . . 2 . . . . . . . . 192 1 160 . 1 1 28 28 LEU HD21 H 1 1.03 . . 2 . . . . . . . . 192 1 161 . 1 1 28 28 LEU HD22 H 1 1.03 . . 2 . . . . . . . . 192 1 162 . 1 1 28 28 LEU HD23 H 1 1.03 . . 2 . . . . . . . . 192 1 163 . 1 1 29 29 ASN H H 1 8.62 . . 1 . . . . . . . . 192 1 164 . 1 1 29 29 ASN HA H 1 4.9 . . 1 . . . . . . . . 192 1 165 . 1 1 29 29 ASN HB2 H 1 3.22 . . 1 . . . . . . . . 192 1 166 . 1 1 29 29 ASN HB3 H 1 3.22 . . 1 . . . . . . . . 192 1 167 . 1 1 29 29 ASN HD21 H 1 7.85 . . 1 . . . . . . . . 192 1 168 . 1 1 29 29 ASN HD22 H 1 7.01 . . 1 . . . . . . . . 192 1 169 . 1 1 30 30 PRO HA H 1 4.2 . . 1 . . . . . . . . 192 1 170 . 1 1 30 30 PRO HB2 H 1 1.22 . . 1 . . . . . . . . 192 1 171 . 1 1 30 30 PRO HB3 H 1 2.24 . . 1 . . . . . . . . 192 1 172 . 1 1 30 30 PRO HG2 H 1 1.9 . . 2 . . . . . . . . 192 1 173 . 1 1 30 30 PRO HG3 H 1 2.09 . . 2 . . . . . . . . 192 1 174 . 1 1 30 30 PRO HD2 H 1 3.69 . . 2 . . . . . . . . 192 1 175 . 1 1 30 30 PRO HD3 H 1 3.92 . . 2 . . . . . . . . 192 1 176 . 1 1 31 31 TYR H H 1 8.65 . . 1 . . . . . . . . 192 1 177 . 1 1 31 31 TYR HA H 1 4.39 . . 1 . . . . . . . . 192 1 178 . 1 1 31 31 TYR HB2 H 1 2.87 . . 1 . . . . . . . . 192 1 179 . 1 1 31 31 TYR HB3 H 1 3.37 . . 1 . . . . . . . . 192 1 180 . 1 1 31 31 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 192 1 181 . 1 1 31 31 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 192 1 182 . 1 1 31 31 TYR HE1 H 1 6.72 . . 1 . . . . . . . . 192 1 183 . 1 1 31 31 TYR HE2 H 1 6.72 . . 1 . . . . . . . . 192 1 184 . 1 1 32 32 TYR H H 1 7.92 . . 1 . . . . . . . . 192 1 185 . 1 1 32 32 TYR HA H 1 4.58 . . 1 . . . . . . . . 192 1 186 . 1 1 32 32 TYR HB2 H 1 2.81 . . 1 . . . . . . . . 192 1 187 . 1 1 32 32 TYR HB3 H 1 2.67 . . 1 . . . . . . . . 192 1 188 . 1 1 32 32 TYR HD1 H 1 6.85 . . 1 . . . . . . . . 192 1 189 . 1 1 32 32 TYR HD2 H 1 6.85 . . 1 . . . . . . . . 192 1 190 . 1 1 32 32 TYR HE1 H 1 6.49 . . 1 . . . . . . . . 192 1 191 . 1 1 32 32 TYR HE2 H 1 6.49 . . 1 . . . . . . . . 192 1 192 . 1 1 33 33 SER H H 1 6.7 . . 1 . . . . . . . . 192 1 193 . 1 1 33 33 SER HA H 1 5.19 . . 1 . . . . . . . . 192 1 194 . 1 1 33 33 SER HB2 H 1 2.83 . . 1 . . . . . . . . 192 1 195 . 1 1 33 33 SER HB3 H 1 3.54 . . 1 . . . . . . . . 192 1 196 . 1 1 34 34 GLN H H 1 9.07 . . 1 . . . . . . . . 192 1 197 . 1 1 34 34 GLN HA H 1 4.81 . . 1 . . . . . . . . 192 1 198 . 1 1 34 34 GLN HB2 H 1 1.61 . . 1 . . . . . . . . 192 1 199 . 1 1 34 34 GLN HB3 H 1 1.88 . . 1 . . . . . . . . 192 1 200 . 1 1 34 34 GLN HG2 H 1 2.05 . . 2 . . . . . . . . 192 1 201 . 1 1 34 34 GLN HG3 H 1 2.13 . . 2 . . . . . . . . 192 1 202 . 1 1 34 34 GLN HE21 H 1 7.68 . . 1 . . . . . . . . 192 1 203 . 1 1 34 34 GLN HE22 H 1 6.66 . . 1 . . . . . . . . 192 1 204 . 1 1 35 35 CYS H H 1 8.52 . . 1 . . . . . . . . 192 1 205 . 1 1 35 35 CYS HA H 1 5.05 . . 1 . . . . . . . . 192 1 206 . 1 1 35 35 CYS HB2 H 1 2.89 . . 1 . . . . . . . . 192 1 207 . 1 1 35 35 CYS HB3 H 1 3.03 . . 1 . . . . . . . . 192 1 208 . 1 1 36 36 LEU H H 1 9.08 . . 1 . . . . . . . . 192 1 209 . 1 1 36 36 LEU HA H 1 4.49 . . 1 . . . . . . . . 192 1 210 . 1 1 36 36 LEU HB2 H 1 1.56 . . 1 . . . . . . . . 192 1 211 . 1 1 36 36 LEU HB3 H 1 1.6 . . 1 . . . . . . . . 192 1 212 . 1 1 36 36 LEU HG H 1 1.36 . . 1 . . . . . . . . 192 1 213 . 1 1 36 36 LEU HD11 H 1 .94 . . 2 . . . . . . . . 192 1 214 . 1 1 36 36 LEU HD12 H 1 .94 . . 2 . . . . . . . . 192 1 215 . 1 1 36 36 LEU HD13 H 1 .94 . . 2 . . . . . . . . 192 1 216 . 1 1 36 36 LEU HD21 H 1 .99 . . 2 . . . . . . . . 192 1 217 . 1 1 36 36 LEU HD22 H 1 .99 . . 2 . . . . . . . . 192 1 218 . 1 1 36 36 LEU HD23 H 1 .99 . . 2 . . . . . . . . 192 1 stop_ save_