data_979 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 979 _Entry.Title ; Sequence Specific 1H NMR Assignments and Determination of the Secondary Structure for the Activation Domain Isolated from Pancreatic Procarboxypeptidase B ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _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 Josep Vendrell . . . 979 2 Gerhard Wider . . . 979 3 Francesc Aviles . X. . 979 4 Kurt Wuthrich . . . 979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 570 979 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 4 . . 2010-06-11 . revision BMRB 'Complete natural source information' 979 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 979 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 979 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 979 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 979 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Vendrell, Josep, Wider, Gerhard, Aviles, Francesc X., Wuthrich, Kurt, "Sequence Specific 1H NMR Assignments and Determination of the Secondary Structure for the Activation Domain Isolated from Pancreatic Procarboxypeptidase B," Biochemistry 29, 7515-7522 (1990). ; _Citation.Title ; Sequence Specific 1H NMR Assignments and Determination of the Secondary Structure for the Activation Domain Isolated from Pancreatic Procarboxypeptidase B ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 29 _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 7515 _Citation.Page_last 7522 _Citation.Year 1990 _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 Josep Vendrell . . . 979 1 2 Gerhard Wider . . . 979 1 3 Francesc Aviles . X. . 979 1 4 Kurt Wuthrich . . . 979 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_carboxypeptidase_B _Assembly.Sf_category assembly _Assembly.Sf_framecode system_carboxypeptidase_B _Assembly.Entry_ID 979 _Assembly.ID 1 _Assembly.Name 'carboxypeptidase B' _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 'carboxypeptidase B' 1 $carboxypeptidase_B . . . . . . . . . 979 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'carboxypeptidase B' system 979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_carboxypeptidase_B _Entity.Sf_category entity _Entity.Sf_framecode carboxypeptidase_B _Entity.Entry_ID 979 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'carboxypeptidase B' _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 ; HHSGEHFEGEKVFRVNVEDE NDISELHELASTRQIDFWLP DSVTQIKPHSTVDFRVKAED ILAVEDFLEQNELQYEVLIN N ; _Entity.Polymer_seq_one_letter_code ; HHSGEHFEGEKVFRVNVEDE NDISELHELASTRQIDFWLP DSVTQIKPHSTVDFRVKAED ILAVEDFLEQNELQYEVLIN N ; _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 81 _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 3.4.17.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1NSA . "Three-Dimensional Structure Of Porcine Procarboxypeptidase B: A Structural Basis Of Its Inactivity" . . . . . 92.59 395 98.67 98.67 1.05e-41 . . . . 979 1 2 no PDB 1PBA . "The Nmr Structure Of The Activation Domain Isolated From Porcine Procarboxypeptidase B" . . . . . 100.00 81 98.77 98.77 3.82e-49 . . . . 979 1 3 no PDB 3GLJ . "A Polymorph Of Carboxypeptidase B Zymogen Structure" . . . . . 100.00 401 97.53 97.53 4.11e-46 . . . . 979 1 4 no EMBL CAB46991 . "procarboxypeptidase B [Sus scrofa]" . . . . . 100.00 416 97.53 97.53 1.87e-46 . . . . 979 1 5 no REF NP_999334 . "carboxypeptidase B precursor [Sus scrofa]" . . . . . 100.00 416 97.53 97.53 1.87e-46 . . . . 979 1 6 no SP P09955 . "RecName: Full=Carboxypeptidase B; Flags: Precursor [Sus scrofa]" . . . . . 100.00 416 97.53 97.53 1.87e-46 . . . . 979 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'carboxypeptidase B' common 979 1 'globular activation domain' variant 979 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 . HIS . 979 1 2 . HIS . 979 1 3 . SER . 979 1 4 . GLY . 979 1 5 . GLU . 979 1 6 . HIS . 979 1 7 . PHE . 979 1 8 . GLU . 979 1 9 . GLY . 979 1 10 . GLU . 979 1 11 . LYS . 979 1 12 . VAL . 979 1 13 . PHE . 979 1 14 . ARG . 979 1 15 . VAL . 979 1 16 . ASN . 979 1 17 . VAL . 979 1 18 . GLU . 979 1 19 . ASP . 979 1 20 . GLU . 979 1 21 . ASN . 979 1 22 . ASP . 979 1 23 . ILE . 979 1 24 . SER . 979 1 25 . GLU . 979 1 26 . LEU . 979 1 27 . HIS . 979 1 28 . GLU . 979 1 29 . LEU . 979 1 30 . ALA . 979 1 31 . SER . 979 1 32 . THR . 979 1 33 . ARG . 979 1 34 . GLN . 979 1 35 . ILE . 979 1 36 . ASP . 979 1 37 . PHE . 979 1 38 . TRP . 979 1 39 . LEU . 979 1 40 . PRO . 979 1 41 . ASP . 979 1 42 . SER . 979 1 43 . VAL . 979 1 44 . THR . 979 1 45 . GLN . 979 1 46 . ILE . 979 1 47 . LYS . 979 1 48 . PRO . 979 1 49 . HIS . 979 1 50 . SER . 979 1 51 . THR . 979 1 52 . VAL . 979 1 53 . ASP . 979 1 54 . PHE . 979 1 55 . ARG . 979 1 56 . VAL . 979 1 57 . LYS . 979 1 58 . ALA . 979 1 59 . GLU . 979 1 60 . ASP . 979 1 61 . ILE . 979 1 62 . LEU . 979 1 63 . ALA . 979 1 64 . VAL . 979 1 65 . GLU . 979 1 66 . ASP . 979 1 67 . PHE . 979 1 68 . LEU . 979 1 69 . GLU . 979 1 70 . GLN . 979 1 71 . ASN . 979 1 72 . GLU . 979 1 73 . LEU . 979 1 74 . GLN . 979 1 75 . TYR . 979 1 76 . GLU . 979 1 77 . VAL . 979 1 78 . LEU . 979 1 79 . ILE . 979 1 80 . ASN . 979 1 81 . ASN . 979 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 . HIS 1 1 979 1 . HIS 2 2 979 1 . SER 3 3 979 1 . GLY 4 4 979 1 . GLU 5 5 979 1 . HIS 6 6 979 1 . PHE 7 7 979 1 . GLU 8 8 979 1 . GLY 9 9 979 1 . GLU 10 10 979 1 . LYS 11 11 979 1 . VAL 12 12 979 1 . PHE 13 13 979 1 . ARG 14 14 979 1 . VAL 15 15 979 1 . ASN 16 16 979 1 . VAL 17 17 979 1 . GLU 18 18 979 1 . ASP 19 19 979 1 . GLU 20 20 979 1 . ASN 21 21 979 1 . ASP 22 22 979 1 . ILE 23 23 979 1 . SER 24 24 979 1 . GLU 25 25 979 1 . LEU 26 26 979 1 . HIS 27 27 979 1 . GLU 28 28 979 1 . LEU 29 29 979 1 . ALA 30 30 979 1 . SER 31 31 979 1 . THR 32 32 979 1 . ARG 33 33 979 1 . GLN 34 34 979 1 . ILE 35 35 979 1 . ASP 36 36 979 1 . PHE 37 37 979 1 . TRP 38 38 979 1 . LEU 39 39 979 1 . PRO 40 40 979 1 . ASP 41 41 979 1 . SER 42 42 979 1 . VAL 43 43 979 1 . THR 44 44 979 1 . GLN 45 45 979 1 . ILE 46 46 979 1 . LYS 47 47 979 1 . PRO 48 48 979 1 . HIS 49 49 979 1 . SER 50 50 979 1 . THR 51 51 979 1 . VAL 52 52 979 1 . ASP 53 53 979 1 . PHE 54 54 979 1 . ARG 55 55 979 1 . VAL 56 56 979 1 . LYS 57 57 979 1 . ALA 58 58 979 1 . GLU 59 59 979 1 . ASP 60 60 979 1 . ILE 61 61 979 1 . LEU 62 62 979 1 . ALA 63 63 979 1 . VAL 64 64 979 1 . GLU 65 65 979 1 . ASP 66 66 979 1 . PHE 67 67 979 1 . LEU 68 68 979 1 . GLU 69 69 979 1 . GLN 70 70 979 1 . ASN 71 71 979 1 . GLU 72 72 979 1 . LEU 73 73 979 1 . GLN 74 74 979 1 . TYR 75 75 979 1 . GLU 76 76 979 1 . VAL 77 77 979 1 . LEU 78 78 979 1 . ILE 79 79 979 1 . ASN 80 80 979 1 . ASN 81 81 979 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 979 _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 $carboxypeptidase_B . 9823 organism . 'Sus scrofa' pig . . Eukaryota Metazoa Sus scrofa generic . . . pancreas . . . . . . . . . . . . . . . . 979 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 979 _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 $carboxypeptidase_B . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 979 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 979 _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 979 _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 6.5 . na 979 1 temperature 288 . K 979 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 979 _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 979 _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' . . 979 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 979 _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 . . . . . . . . . . . . . . . . 979 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 979 _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 . . . . . . 1 $entry_citation . . 1 $entry_citation 979 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 979 _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 . 979 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 HIS HA H 1 4.27 . . 1 . . . . . . . . 979 1 2 . 1 1 1 1 HIS HB2 H 1 3.23 . . 2 . . . . . . . . 979 1 3 . 1 1 1 1 HIS HB3 H 1 3.13 . . 2 . . . . . . . . 979 1 4 . 1 1 1 1 HIS HD1 H 1 7.25 . . 3 . . . . . . . . 979 1 5 . 1 1 1 1 HIS HD2 H 1 7.11 . . 3 . . . . . . . . 979 1 6 . 1 1 1 1 HIS HE1 H 1 7.5 . . 3 . . . . . . . . 979 1 7 . 1 1 1 1 HIS HE2 H 1 7.25 . . 3 . . . . . . . . 979 1 8 . 1 1 2 2 HIS HA H 1 4.27 . . 1 . . . . . . . . 979 1 9 . 1 1 2 2 HIS HB2 H 1 3.23 . . 2 . . . . . . . . 979 1 10 . 1 1 2 2 HIS HB3 H 1 3.13 . . 2 . . . . . . . . 979 1 11 . 1 1 2 2 HIS HD1 H 1 7.25 . . 3 . . . . . . . . 979 1 12 . 1 1 2 2 HIS HD2 H 1 7.11 . . 3 . . . . . . . . 979 1 13 . 1 1 2 2 HIS HE1 H 1 7.5 . . 3 . . . . . . . . 979 1 14 . 1 1 2 2 HIS HE2 H 1 7.25 . . 3 . . . . . . . . 979 1 15 . 1 1 3 3 SER HA H 1 4.28 . . 1 . . . . . . . . 979 1 16 . 1 1 3 3 SER HB2 H 1 3.85 . . 2 . . . . . . . . 979 1 17 . 1 1 3 3 SER HB3 H 1 3.72 . . 2 . . . . . . . . 979 1 18 . 1 1 4 4 GLY H H 1 8.5 . . 1 . . . . . . . . 979 1 19 . 1 1 4 4 GLY HA2 H 1 3.89 . . 1 . . . . . . . . 979 1 20 . 1 1 4 4 GLY HA3 H 1 3.89 . . 1 . . . . . . . . 979 1 21 . 1 1 5 5 GLU H H 1 8.04 . . 1 . . . . . . . . 979 1 22 . 1 1 5 5 GLU HA H 1 4.2 . . 1 . . . . . . . . 979 1 23 . 1 1 5 5 GLU HB2 H 1 1.79 . . 1 . . . . . . . . 979 1 24 . 1 1 5 5 GLU HB3 H 1 1.79 . . 1 . . . . . . . . 979 1 25 . 1 1 5 5 GLU HG2 H 1 2.07 . . 2 . . . . . . . . 979 1 26 . 1 1 5 5 GLU HG3 H 1 1.95 . . 2 . . . . . . . . 979 1 27 . 1 1 6 6 HIS H H 1 8.58 . . 1 . . . . . . . . 979 1 28 . 1 1 6 6 HIS HA H 1 4.71 . . 1 . . . . . . . . 979 1 29 . 1 1 6 6 HIS HB2 H 1 3.1 . . 2 . . . . . . . . 979 1 30 . 1 1 6 6 HIS HB3 H 1 2.93 . . 2 . . . . . . . . 979 1 31 . 1 1 6 6 HIS HD2 H 1 7.17 . . 1 . . . . . . . . 979 1 32 . 1 1 6 6 HIS HE1 H 1 7.72 . . 1 . . . . . . . . 979 1 33 . 1 1 7 7 PHE H H 1 8.71 . . 1 . . . . . . . . 979 1 34 . 1 1 7 7 PHE HA H 1 4.82 . . 1 . . . . . . . . 979 1 35 . 1 1 7 7 PHE HB2 H 1 3.3 . . 2 . . . . . . . . 979 1 36 . 1 1 7 7 PHE HB3 H 1 2.95 . . 2 . . . . . . . . 979 1 37 . 1 1 7 7 PHE HD1 H 1 7.243 . . 1 . . . . . . . . 979 1 38 . 1 1 7 7 PHE HD2 H 1 7.243 . . 1 . . . . . . . . 979 1 39 . 1 1 7 7 PHE HE1 H 1 7.243 . . 1 . . . . . . . . 979 1 40 . 1 1 7 7 PHE HE2 H 1 7.243 . . 1 . . . . . . . . 979 1 41 . 1 1 7 7 PHE HZ H 1 7.243 . . 1 . . . . . . . . 979 1 42 . 1 1 8 8 GLU H H 1 9.11 . . 1 . . . . . . . . 979 1 43 . 1 1 8 8 GLU HA H 1 4.19 . . 1 . . . . . . . . 979 1 44 . 1 1 8 8 GLU HB2 H 1 2.05 . . 1 . . . . . . . . 979 1 45 . 1 1 8 8 GLU HB3 H 1 2.05 . . 1 . . . . . . . . 979 1 46 . 1 1 8 8 GLU HG2 H 1 2.34 . . 1 . . . . . . . . 979 1 47 . 1 1 8 8 GLU HG3 H 1 2.34 . . 1 . . . . . . . . 979 1 48 . 1 1 9 9 GLY H H 1 9.25 . . 1 . . . . . . . . 979 1 49 . 1 1 9 9 GLY HA2 H 1 3.85 . . 2 . . . . . . . . 979 1 50 . 1 1 9 9 GLY HA3 H 1 4.18 . . 2 . . . . . . . . 979 1 51 . 1 1 10 10 GLU H H 1 7.64 . . 1 . . . . . . . . 979 1 52 . 1 1 10 10 GLU HA H 1 4.71 . . 1 . . . . . . . . 979 1 53 . 1 1 10 10 GLU HB2 H 1 1.95 . . 1 . . . . . . . . 979 1 54 . 1 1 10 10 GLU HB3 H 1 1.95 . . 1 . . . . . . . . 979 1 55 . 1 1 10 10 GLU HG2 H 1 2.57 . . 2 . . . . . . . . 979 1 56 . 1 1 10 10 GLU HG3 H 1 2.41 . . 2 . . . . . . . . 979 1 57 . 1 1 11 11 LYS H H 1 8.83 . . 1 . . . . . . . . 979 1 58 . 1 1 11 11 LYS HA H 1 4.67 . . 1 . . . . . . . . 979 1 59 . 1 1 11 11 LYS HB2 H 1 1.53 . . 2 . . . . . . . . 979 1 60 . 1 1 11 11 LYS HB3 H 1 1.33 . . 2 . . . . . . . . 979 1 61 . 1 1 11 11 LYS HG2 H 1 1.13 . . 1 . . . . . . . . 979 1 62 . 1 1 11 11 LYS HG3 H 1 1.13 . . 1 . . . . . . . . 979 1 63 . 1 1 11 11 LYS HD2 H 1 1.7 . . 2 . . . . . . . . 979 1 64 . 1 1 11 11 LYS HD3 H 1 1.53 . . 2 . . . . . . . . 979 1 65 . 1 1 11 11 LYS HE2 H 1 2.8 . . 1 . . . . . . . . 979 1 66 . 1 1 11 11 LYS HE3 H 1 2.8 . . 1 . . . . . . . . 979 1 67 . 1 1 12 12 VAL H H 1 8.75 . . 1 . . . . . . . . 979 1 68 . 1 1 12 12 VAL HA H 1 4.47 . . 1 . . . . . . . . 979 1 69 . 1 1 12 12 VAL HB H 1 1.85 . . 1 . . . . . . . . 979 1 70 . 1 1 12 12 VAL HG11 H 1 .6 . . 1 . . . . . . . . 979 1 71 . 1 1 12 12 VAL HG12 H 1 .6 . . 1 . . . . . . . . 979 1 72 . 1 1 12 12 VAL HG13 H 1 .6 . . 1 . . . . . . . . 979 1 73 . 1 1 12 12 VAL HG21 H 1 .6 . . 1 . . . . . . . . 979 1 74 . 1 1 12 12 VAL HG22 H 1 .6 . . 1 . . . . . . . . 979 1 75 . 1 1 12 12 VAL HG23 H 1 .6 . . 1 . . . . . . . . 979 1 76 . 1 1 13 13 PHE H H 1 8.83 . . 1 . . . . . . . . 979 1 77 . 1 1 13 13 PHE HA H 1 4.74 . . 1 . . . . . . . . 979 1 78 . 1 1 13 13 PHE HB2 H 1 1.94 . . 2 . . . . . . . . 979 1 79 . 1 1 13 13 PHE HB3 H 1 1.61 . . 2 . . . . . . . . 979 1 80 . 1 1 13 13 PHE HD1 H 1 6.74 . . 1 . . . . . . . . 979 1 81 . 1 1 13 13 PHE HD2 H 1 6.74 . . 1 . . . . . . . . 979 1 82 . 1 1 13 13 PHE HE1 H 1 6.86 . . 1 . . . . . . . . 979 1 83 . 1 1 13 13 PHE HE2 H 1 6.86 . . 1 . . . . . . . . 979 1 84 . 1 1 13 13 PHE HZ H 1 7.22 . . 1 . . . . . . . . 979 1 85 . 1 1 14 14 ARG H H 1 8.89 . . 1 . . . . . . . . 979 1 86 . 1 1 14 14 ARG HA H 1 5.69 . . 1 . . . . . . . . 979 1 87 . 1 1 14 14 ARG HB2 H 1 1.69 . . 2 . . . . . . . . 979 1 88 . 1 1 14 14 ARG HB3 H 1 1.65 . . 2 . . . . . . . . 979 1 89 . 1 1 14 14 ARG HG2 H 1 1.59 . . 2 . . . . . . . . 979 1 90 . 1 1 14 14 ARG HG3 H 1 1.53 . . 2 . . . . . . . . 979 1 91 . 1 1 14 14 ARG HD2 H 1 3.19 . . 2 . . . . . . . . 979 1 92 . 1 1 14 14 ARG HD3 H 1 2.98 . . 2 . . . . . . . . 979 1 93 . 1 1 14 14 ARG HE H 1 9.78 . . 1 . . . . . . . . 979 1 94 . 1 1 14 14 ARG HH11 H 1 6.7 . . 1 . . . . . . . . 979 1 95 . 1 1 14 14 ARG HH12 H 1 6.7 . . 1 . . . . . . . . 979 1 96 . 1 1 14 14 ARG HH21 H 1 6.7 . . 1 . . . . . . . . 979 1 97 . 1 1 14 14 ARG HH22 H 1 6.7 . . 1 . . . . . . . . 979 1 98 . 1 1 15 15 VAL H H 1 9.88 . . 1 . . . . . . . . 979 1 99 . 1 1 15 15 VAL HA H 1 4.95 . . 1 . . . . . . . . 979 1 100 . 1 1 15 15 VAL HB H 1 2.08 . . 1 . . . . . . . . 979 1 101 . 1 1 15 15 VAL HG11 H 1 1.16 . . 2 . . . . . . . . 979 1 102 . 1 1 15 15 VAL HG12 H 1 1.16 . . 2 . . . . . . . . 979 1 103 . 1 1 15 15 VAL HG13 H 1 1.16 . . 2 . . . . . . . . 979 1 104 . 1 1 15 15 VAL HG21 H 1 1.07 . . 2 . . . . . . . . 979 1 105 . 1 1 15 15 VAL HG22 H 1 1.07 . . 2 . . . . . . . . 979 1 106 . 1 1 15 15 VAL HG23 H 1 1.07 . . 2 . . . . . . . . 979 1 107 . 1 1 16 16 ASN H H 1 8.72 . . 1 . . . . . . . . 979 1 108 . 1 1 16 16 ASN HA H 1 4.99 . . 1 . . . . . . . . 979 1 109 . 1 1 16 16 ASN HB2 H 1 2.88 . . 2 . . . . . . . . 979 1 110 . 1 1 16 16 ASN HB3 H 1 2.78 . . 2 . . . . . . . . 979 1 111 . 1 1 16 16 ASN HD21 H 1 7.54 . . 2 . . . . . . . . 979 1 112 . 1 1 16 16 ASN HD22 H 1 7.02 . . 2 . . . . . . . . 979 1 113 . 1 1 17 17 VAL H H 1 8.86 . . 1 . . . . . . . . 979 1 114 . 1 1 17 17 VAL HA H 1 4.32 . . 1 . . . . . . . . 979 1 115 . 1 1 17 17 VAL HB H 1 2.18 . . 1 . . . . . . . . 979 1 116 . 1 1 17 17 VAL HG11 H 1 .88 . . 2 . . . . . . . . 979 1 117 . 1 1 17 17 VAL HG12 H 1 .88 . . 2 . . . . . . . . 979 1 118 . 1 1 17 17 VAL HG13 H 1 .88 . . 2 . . . . . . . . 979 1 119 . 1 1 17 17 VAL HG21 H 1 .79 . . 2 . . . . . . . . 979 1 120 . 1 1 17 17 VAL HG22 H 1 .79 . . 2 . . . . . . . . 979 1 121 . 1 1 17 17 VAL HG23 H 1 .79 . . 2 . . . . . . . . 979 1 122 . 1 1 18 18 GLU H H 1 10.38 . . 1 . . . . . . . . 979 1 123 . 1 1 18 18 GLU HA H 1 4.57 . . 1 . . . . . . . . 979 1 124 . 1 1 18 18 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 979 1 125 . 1 1 18 18 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 979 1 126 . 1 1 18 18 GLU HG2 H 1 2.43 . . 2 . . . . . . . . 979 1 127 . 1 1 18 18 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 979 1 128 . 1 1 19 19 ASP H H 1 7.51 . . 1 . . . . . . . . 979 1 129 . 1 1 19 19 ASP HA H 1 4.67 . . 1 . . . . . . . . 979 1 130 . 1 1 19 19 ASP HB2 H 1 3.1 . . 2 . . . . . . . . 979 1 131 . 1 1 19 19 ASP HB3 H 1 2.82 . . 2 . . . . . . . . 979 1 132 . 1 1 20 20 GLU H H 1 8.88 . . 1 . . . . . . . . 979 1 133 . 1 1 20 20 GLU HA H 1 3.92 . . 1 . . . . . . . . 979 1 134 . 1 1 20 20 GLU HB2 H 1 2.08 . . 2 . . . . . . . . 979 1 135 . 1 1 20 20 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 979 1 136 . 1 1 20 20 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 979 1 137 . 1 1 20 20 GLU HG3 H 1 2.34 . . 2 . . . . . . . . 979 1 138 . 1 1 21 21 ASN H H 1 8.38 . . 1 . . . . . . . . 979 1 139 . 1 1 21 21 ASN HA H 1 4.49 . . 1 . . . . . . . . 979 1 140 . 1 1 21 21 ASN HB2 H 1 2.99 . . 2 . . . . . . . . 979 1 141 . 1 1 21 21 ASN HB3 H 1 2.86 . . 2 . . . . . . . . 979 1 142 . 1 1 21 21 ASN HD21 H 1 8.18 . . 2 . . . . . . . . 979 1 143 . 1 1 21 21 ASN HD22 H 1 7.13 . . 2 . . . . . . . . 979 1 144 . 1 1 22 22 ASP H H 1 8.21 . . 1 . . . . . . . . 979 1 145 . 1 1 22 22 ASP HA H 1 4.5 . . 1 . . . . . . . . 979 1 146 . 1 1 22 22 ASP HB2 H 1 3.15 . . 2 . . . . . . . . 979 1 147 . 1 1 22 22 ASP HB3 H 1 2.63 . . 2 . . . . . . . . 979 1 148 . 1 1 23 23 ILE H H 1 7.42 . . 1 . . . . . . . . 979 1 149 . 1 1 23 23 ILE HA H 1 3.4 . . 1 . . . . . . . . 979 1 150 . 1 1 23 23 ILE HB H 1 1.97 . . 1 . . . . . . . . 979 1 151 . 1 1 23 23 ILE HG12 H 1 1.98 . . 2 . . . . . . . . 979 1 152 . 1 1 23 23 ILE HG13 H 1 1.74 . . 2 . . . . . . . . 979 1 153 . 1 1 23 23 ILE HG21 H 1 .84 . . 1 . . . . . . . . 979 1 154 . 1 1 23 23 ILE HG22 H 1 .84 . . 1 . . . . . . . . 979 1 155 . 1 1 23 23 ILE HG23 H 1 .84 . . 1 . . . . . . . . 979 1 156 . 1 1 23 23 ILE HD11 H 1 .59 . . 1 . . . . . . . . 979 1 157 . 1 1 23 23 ILE HD12 H 1 .59 . . 1 . . . . . . . . 979 1 158 . 1 1 23 23 ILE HD13 H 1 .59 . . 1 . . . . . . . . 979 1 159 . 1 1 24 24 SER H H 1 8.18 . . 1 . . . . . . . . 979 1 160 . 1 1 24 24 SER HA H 1 4.2 . . 1 . . . . . . . . 979 1 161 . 1 1 24 24 SER HB2 H 1 4.09 . . 1 . . . . . . . . 979 1 162 . 1 1 24 24 SER HB3 H 1 4.09 . . 1 . . . . . . . . 979 1 163 . 1 1 25 25 GLU H H 1 8.27 . . 1 . . . . . . . . 979 1 164 . 1 1 25 25 GLU HA H 1 4.38 . . 1 . . . . . . . . 979 1 165 . 1 1 25 25 GLU HB2 H 1 2.44 . . 1 . . . . . . . . 979 1 166 . 1 1 25 25 GLU HB3 H 1 2.44 . . 1 . . . . . . . . 979 1 167 . 1 1 25 25 GLU HG2 H 1 1.98 . . 1 . . . . . . . . 979 1 168 . 1 1 25 25 GLU HG3 H 1 1.98 . . 1 . . . . . . . . 979 1 169 . 1 1 26 26 LEU H H 1 7.95 . . 1 . . . . . . . . 979 1 170 . 1 1 26 26 LEU HA H 1 4.09 . . 1 . . . . . . . . 979 1 171 . 1 1 26 26 LEU HB2 H 1 2.1 . . 2 . . . . . . . . 979 1 172 . 1 1 26 26 LEU HB3 H 1 2.02 . . 2 . . . . . . . . 979 1 173 . 1 1 26 26 LEU HG H 1 1.27 . . 1 . . . . . . . . 979 1 174 . 1 1 26 26 LEU HD11 H 1 .95 . . 2 . . . . . . . . 979 1 175 . 1 1 26 26 LEU HD12 H 1 .95 . . 2 . . . . . . . . 979 1 176 . 1 1 26 26 LEU HD13 H 1 .95 . . 2 . . . . . . . . 979 1 177 . 1 1 26 26 LEU HD21 H 1 .82 . . 2 . . . . . . . . 979 1 178 . 1 1 26 26 LEU HD22 H 1 .82 . . 2 . . . . . . . . 979 1 179 . 1 1 26 26 LEU HD23 H 1 .82 . . 2 . . . . . . . . 979 1 180 . 1 1 27 27 HIS H H 1 8.36 . . 1 . . . . . . . . 979 1 181 . 1 1 27 27 HIS HA H 1 4.13 . . 1 . . . . . . . . 979 1 182 . 1 1 27 27 HIS HB2 H 1 3.42 . . 2 . . . . . . . . 979 1 183 . 1 1 27 27 HIS HB3 H 1 3.26 . . 2 . . . . . . . . 979 1 184 . 1 1 27 27 HIS HD2 H 1 7.1 . . 1 . . . . . . . . 979 1 185 . 1 1 27 27 HIS HE1 H 1 8.03 . . 1 . . . . . . . . 979 1 186 . 1 1 28 28 GLU H H 1 8.27 . . 1 . . . . . . . . 979 1 187 . 1 1 28 28 GLU HA H 1 4.06 . . 1 . . . . . . . . 979 1 188 . 1 1 28 28 GLU HB2 H 1 2.37 . . 2 . . . . . . . . 979 1 189 . 1 1 28 28 GLU HB3 H 1 2.32 . . 2 . . . . . . . . 979 1 190 . 1 1 28 28 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 979 1 191 . 1 1 28 28 GLU HG3 H 1 2.25 . . 2 . . . . . . . . 979 1 192 . 1 1 29 29 LEU H H 1 8.43 . . 1 . . . . . . . . 979 1 193 . 1 1 29 29 LEU HA H 1 3.32 . . 1 . . . . . . . . 979 1 194 . 1 1 29 29 LEU HB2 H 1 1.51 . . 2 . . . . . . . . 979 1 195 . 1 1 29 29 LEU HB3 H 1 .71 . . 2 . . . . . . . . 979 1 196 . 1 1 29 29 LEU HG H 1 .92 . . 1 . . . . . . . . 979 1 197 . 1 1 29 29 LEU HD11 H 1 .35 . . 2 . . . . . . . . 979 1 198 . 1 1 29 29 LEU HD12 H 1 .35 . . 2 . . . . . . . . 979 1 199 . 1 1 29 29 LEU HD13 H 1 .35 . . 2 . . . . . . . . 979 1 200 . 1 1 29 29 LEU HD21 H 1 .18 . . 2 . . . . . . . . 979 1 201 . 1 1 29 29 LEU HD22 H 1 .18 . . 2 . . . . . . . . 979 1 202 . 1 1 29 29 LEU HD23 H 1 .18 . . 2 . . . . . . . . 979 1 203 . 1 1 30 30 ALA H H 1 8.03 . . 1 . . . . . . . . 979 1 204 . 1 1 30 30 ALA HA H 1 4.19 . . 1 . . . . . . . . 979 1 205 . 1 1 30 30 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 979 1 206 . 1 1 30 30 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 979 1 207 . 1 1 30 30 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 979 1 208 . 1 1 31 31 SER H H 1 7.65 . . 1 . . . . . . . . 979 1 209 . 1 1 31 31 SER HA H 1 4.44 . . 1 . . . . . . . . 979 1 210 . 1 1 31 31 SER HB2 H 1 4.05 . . 2 . . . . . . . . 979 1 211 . 1 1 31 31 SER HB3 H 1 3.98 . . 2 . . . . . . . . 979 1 212 . 1 1 32 32 THR H H 1 7.61 . . 1 . . . . . . . . 979 1 213 . 1 1 32 32 THR HA H 1 4.4 . . 1 . . . . . . . . 979 1 214 . 1 1 32 32 THR HB H 1 4.16 . . 1 . . . . . . . . 979 1 215 . 1 1 32 32 THR HG21 H 1 1.2 . . 1 . . . . . . . . 979 1 216 . 1 1 32 32 THR HG22 H 1 1.2 . . 1 . . . . . . . . 979 1 217 . 1 1 32 32 THR HG23 H 1 1.2 . . 1 . . . . . . . . 979 1 218 . 1 1 33 33 ARG H H 1 8 . . 1 . . . . . . . . 979 1 219 . 1 1 33 33 ARG HA H 1 4.57 . . 1 . . . . . . . . 979 1 220 . 1 1 33 33 ARG HB2 H 1 1.41 . . 2 . . . . . . . . 979 1 221 . 1 1 33 33 ARG HB3 H 1 1.3 . . 2 . . . . . . . . 979 1 222 . 1 1 33 33 ARG HG2 H 1 1.42 . . 2 . . . . . . . . 979 1 223 . 1 1 33 33 ARG HG3 H 1 1.3 . . 2 . . . . . . . . 979 1 224 . 1 1 33 33 ARG HD2 H 1 3.15 . . 2 . . . . . . . . 979 1 225 . 1 1 33 33 ARG HD3 H 1 2.81 . . 2 . . . . . . . . 979 1 226 . 1 1 33 33 ARG HE H 1 7.22 . . 1 . . . . . . . . 979 1 227 . 1 1 33 33 ARG HH11 H 1 6.53 . . 1 . . . . . . . . 979 1 228 . 1 1 33 33 ARG HH12 H 1 6.53 . . 1 . . . . . . . . 979 1 229 . 1 1 33 33 ARG HH21 H 1 6.53 . . 1 . . . . . . . . 979 1 230 . 1 1 33 33 ARG HH22 H 1 6.53 . . 1 . . . . . . . . 979 1 231 . 1 1 34 34 GLN H H 1 8.75 . . 1 . . . . . . . . 979 1 232 . 1 1 34 34 GLN HA H 1 4.31 . . 1 . . . . . . . . 979 1 233 . 1 1 34 34 GLN HB2 H 1 1.98 . . 2 . . . . . . . . 979 1 234 . 1 1 34 34 GLN HB3 H 1 1.86 . . 2 . . . . . . . . 979 1 235 . 1 1 35 35 ILE H H 1 8.26 . . 1 . . . . . . . . 979 1 236 . 1 1 35 35 ILE HA H 1 4.39 . . 1 . . . . . . . . 979 1 237 . 1 1 35 35 ILE HB H 1 1.3 . . 1 . . . . . . . . 979 1 238 . 1 1 35 35 ILE HG12 H 1 .76 . . 2 . . . . . . . . 979 1 239 . 1 1 35 35 ILE HG13 H 1 .65 . . 2 . . . . . . . . 979 1 240 . 1 1 35 35 ILE HG21 H 1 .04 . . 1 . . . . . . . . 979 1 241 . 1 1 35 35 ILE HG22 H 1 .04 . . 1 . . . . . . . . 979 1 242 . 1 1 35 35 ILE HG23 H 1 .04 . . 1 . . . . . . . . 979 1 243 . 1 1 35 35 ILE HD11 H 1 -.25 . . 1 . . . . . . . . 979 1 244 . 1 1 35 35 ILE HD12 H 1 -.25 . . 1 . . . . . . . . 979 1 245 . 1 1 35 35 ILE HD13 H 1 -.25 . . 1 . . . . . . . . 979 1 246 . 1 1 36 36 ASP H H 1 8 . . 1 . . . . . . . . 979 1 247 . 1 1 36 36 ASP HA H 1 5.13 . . 1 . . . . . . . . 979 1 248 . 1 1 36 36 ASP HB2 H 1 2.79 . . 2 . . . . . . . . 979 1 249 . 1 1 36 36 ASP HB3 H 1 2.53 . . 2 . . . . . . . . 979 1 250 . 1 1 37 37 PHE H H 1 8.93 . . 1 . . . . . . . . 979 1 251 . 1 1 37 37 PHE HA H 1 4.19 . . 1 . . . . . . . . 979 1 252 . 1 1 37 37 PHE HB2 H 1 3.56 . . 2 . . . . . . . . 979 1 253 . 1 1 37 37 PHE HB3 H 1 2.66 . . 2 . . . . . . . . 979 1 254 . 1 1 37 37 PHE HD1 H 1 7.27 . . 1 . . . . . . . . 979 1 255 . 1 1 37 37 PHE HD2 H 1 7.27 . . 1 . . . . . . . . 979 1 256 . 1 1 37 37 PHE HE1 H 1 6.98 . . 1 . . . . . . . . 979 1 257 . 1 1 37 37 PHE HE2 H 1 6.98 . . 1 . . . . . . . . 979 1 258 . 1 1 37 37 PHE HZ H 1 6.65 . . 1 . . . . . . . . 979 1 259 . 1 1 38 38 TRP H H 1 9.19 . . 1 . . . . . . . . 979 1 260 . 1 1 38 38 TRP HA H 1 5.13 . . 1 . . . . . . . . 979 1 261 . 1 1 38 38 TRP HB2 H 1 3.21 . . 2 . . . . . . . . 979 1 262 . 1 1 38 38 TRP HB3 H 1 2.87 . . 2 . . . . . . . . 979 1 263 . 1 1 38 38 TRP HD1 H 1 6.93 . . 1 . . . . . . . . 979 1 264 . 1 1 38 38 TRP HE1 H 1 9.72 . . 1 . . . . . . . . 979 1 265 . 1 1 38 38 TRP HE3 H 1 7.47 . . 1 . . . . . . . . 979 1 266 . 1 1 38 38 TRP HZ2 H 1 7.25 . . 1 . . . . . . . . 979 1 267 . 1 1 38 38 TRP HZ3 H 1 7.1 . . 1 . . . . . . . . 979 1 268 . 1 1 38 38 TRP HH2 H 1 7.27 . . 1 . . . . . . . . 979 1 269 . 1 1 39 39 LEU H H 1 8.09 . . 1 . . . . . . . . 979 1 270 . 1 1 39 39 LEU HA H 1 4.58 . . 1 . . . . . . . . 979 1 271 . 1 1 39 39 LEU HB2 H 1 1.92 . . 2 . . . . . . . . 979 1 272 . 1 1 39 39 LEU HB3 H 1 1.87 . . 2 . . . . . . . . 979 1 273 . 1 1 40 40 PRO HA H 1 5.01 . . 1 . . . . . . . . 979 1 274 . 1 1 40 40 PRO HB2 H 1 2.49 . . 2 . . . . . . . . 979 1 275 . 1 1 40 40 PRO HB3 H 1 2.3 . . 2 . . . . . . . . 979 1 276 . 1 1 40 40 PRO HG2 H 1 1.76 . . 2 . . . . . . . . 979 1 277 . 1 1 40 40 PRO HG3 H 1 1.69 . . 2 . . . . . . . . 979 1 278 . 1 1 40 40 PRO HD2 H 1 3.79 . . 2 . . . . . . . . 979 1 279 . 1 1 40 40 PRO HD3 H 1 3.61 . . 2 . . . . . . . . 979 1 280 . 1 1 41 41 ASP H H 1 8.05 . . 1 . . . . . . . . 979 1 281 . 1 1 41 41 ASP HA H 1 4.42 . . 1 . . . . . . . . 979 1 282 . 1 1 41 41 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 979 1 283 . 1 1 41 41 ASP HB3 H 1 2.64 . . 2 . . . . . . . . 979 1 284 . 1 1 42 42 SER H H 1 7.03 . . 1 . . . . . . . . 979 1 285 . 1 1 42 42 SER HA H 1 4.65 . . 1 . . . . . . . . 979 1 286 . 1 1 42 42 SER HB2 H 1 3.92 . . 2 . . . . . . . . 979 1 287 . 1 1 42 42 SER HB3 H 1 3.55 . . 2 . . . . . . . . 979 1 288 . 1 1 43 43 VAL H H 1 8.82 . . 1 . . . . . . . . 979 1 289 . 1 1 43 43 VAL HA H 1 3.05 . . 1 . . . . . . . . 979 1 290 . 1 1 43 43 VAL HB H 1 1.6 . . 1 . . . . . . . . 979 1 291 . 1 1 43 43 VAL HG11 H 1 .63 . . 2 . . . . . . . . 979 1 292 . 1 1 43 43 VAL HG12 H 1 .63 . . 2 . . . . . . . . 979 1 293 . 1 1 43 43 VAL HG13 H 1 .63 . . 2 . . . . . . . . 979 1 294 . 1 1 43 43 VAL HG21 H 1 .35 . . 2 . . . . . . . . 979 1 295 . 1 1 43 43 VAL HG22 H 1 .35 . . 2 . . . . . . . . 979 1 296 . 1 1 43 43 VAL HG23 H 1 .35 . . 2 . . . . . . . . 979 1 297 . 1 1 44 44 THR H H 1 7.42 . . 1 . . . . . . . . 979 1 298 . 1 1 44 44 THR HA H 1 4.12 . . 1 . . . . . . . . 979 1 299 . 1 1 44 44 THR HB H 1 4.31 . . 1 . . . . . . . . 979 1 300 . 1 1 44 44 THR HG21 H 1 1.25 . . 1 . . . . . . . . 979 1 301 . 1 1 44 44 THR HG22 H 1 1.25 . . 1 . . . . . . . . 979 1 302 . 1 1 44 44 THR HG23 H 1 1.25 . . 1 . . . . . . . . 979 1 303 . 1 1 45 45 GLN H H 1 7.3 . . 1 . . . . . . . . 979 1 304 . 1 1 45 45 GLN HA H 1 4.36 . . 1 . . . . . . . . 979 1 305 . 1 1 45 45 GLN HB2 H 1 1.87 . . 1 . . . . . . . . 979 1 306 . 1 1 45 45 GLN HB3 H 1 1.87 . . 1 . . . . . . . . 979 1 307 . 1 1 45 45 GLN HG2 H 1 2.39 . . 2 . . . . . . . . 979 1 308 . 1 1 45 45 GLN HG3 H 1 2.31 . . 2 . . . . . . . . 979 1 309 . 1 1 45 45 GLN HE21 H 1 7.57 . . 2 . . . . . . . . 979 1 310 . 1 1 45 45 GLN HE22 H 1 7.11 . . 2 . . . . . . . . 979 1 311 . 1 1 46 46 ILE H H 1 7 . . 1 . . . . . . . . 979 1 312 . 1 1 46 46 ILE HA H 1 3.93 . . 1 . . . . . . . . 979 1 313 . 1 1 46 46 ILE HB H 1 1.63 . . 1 . . . . . . . . 979 1 314 . 1 1 46 46 ILE HG12 H 1 1.67 . . 1 . . . . . . . . 979 1 315 . 1 1 46 46 ILE HG13 H 1 1.67 . . 1 . . . . . . . . 979 1 316 . 1 1 46 46 ILE HG21 H 1 .8 . . 1 . . . . . . . . 979 1 317 . 1 1 46 46 ILE HG22 H 1 .8 . . 1 . . . . . . . . 979 1 318 . 1 1 46 46 ILE HG23 H 1 .8 . . 1 . . . . . . . . 979 1 319 . 1 1 46 46 ILE HD11 H 1 .68 . . 1 . . . . . . . . 979 1 320 . 1 1 46 46 ILE HD12 H 1 .68 . . 1 . . . . . . . . 979 1 321 . 1 1 46 46 ILE HD13 H 1 .68 . . 1 . . . . . . . . 979 1 322 . 1 1 47 47 LYS H H 1 8.1 . . 1 . . . . . . . . 979 1 323 . 1 1 47 47 LYS HA H 1 4.83 . . 1 . . . . . . . . 979 1 324 . 1 1 47 47 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 979 1 325 . 1 1 47 47 LYS HB3 H 1 1.61 . . 2 . . . . . . . . 979 1 326 . 1 1 48 48 PRO HA H 1 3.77 . . 1 . . . . . . . . 979 1 327 . 1 1 48 48 PRO HB2 H 1 1.97 . . 2 . . . . . . . . 979 1 328 . 1 1 48 48 PRO HB3 H 1 1.65 . . 2 . . . . . . . . 979 1 329 . 1 1 48 48 PRO HG2 H 1 2.11 . . 2 . . . . . . . . 979 1 330 . 1 1 48 48 PRO HG3 H 1 1.66 . . 2 . . . . . . . . 979 1 331 . 1 1 48 48 PRO HD2 H 1 3.71 . . 2 . . . . . . . . 979 1 332 . 1 1 48 48 PRO HD3 H 1 3.54 . . 2 . . . . . . . . 979 1 333 . 1 1 49 49 HIS H H 1 8.15 . . 1 . . . . . . . . 979 1 334 . 1 1 49 49 HIS HA H 1 4.58 . . 1 . . . . . . . . 979 1 335 . 1 1 49 49 HIS HB2 H 1 3.57 . . 2 . . . . . . . . 979 1 336 . 1 1 49 49 HIS HB3 H 1 3.35 . . 2 . . . . . . . . 979 1 337 . 1 1 49 49 HIS HD2 H 1 7.32 . . 1 . . . . . . . . 979 1 338 . 1 1 49 49 HIS HE1 H 1 8.69 . . 1 . . . . . . . . 979 1 339 . 1 1 50 50 SER H H 1 8.5 . . 1 . . . . . . . . 979 1 340 . 1 1 50 50 SER HA H 1 4.98 . . 1 . . . . . . . . 979 1 341 . 1 1 50 50 SER HB2 H 1 4.01 . . 2 . . . . . . . . 979 1 342 . 1 1 50 50 SER HB3 H 1 3.71 . . 2 . . . . . . . . 979 1 343 . 1 1 51 51 THR H H 1 8.3 . . 1 . . . . . . . . 979 1 344 . 1 1 51 51 THR HA H 1 5.46 . . 1 . . . . . . . . 979 1 345 . 1 1 51 51 THR HB H 1 3.98 . . 1 . . . . . . . . 979 1 346 . 1 1 51 51 THR HG21 H 1 1.2 . . 1 . . . . . . . . 979 1 347 . 1 1 51 51 THR HG22 H 1 1.2 . . 1 . . . . . . . . 979 1 348 . 1 1 51 51 THR HG23 H 1 1.2 . . 1 . . . . . . . . 979 1 349 . 1 1 52 52 VAL H H 1 9.15 . . 1 . . . . . . . . 979 1 350 . 1 1 52 52 VAL HA H 1 5.17 . . 1 . . . . . . . . 979 1 351 . 1 1 52 52 VAL HB H 1 2.3 . . 1 . . . . . . . . 979 1 352 . 1 1 52 52 VAL HG11 H 1 1.3 . . 2 . . . . . . . . 979 1 353 . 1 1 52 52 VAL HG12 H 1 1.3 . . 2 . . . . . . . . 979 1 354 . 1 1 52 52 VAL HG13 H 1 1.3 . . 2 . . . . . . . . 979 1 355 . 1 1 52 52 VAL HG21 H 1 1.16 . . 2 . . . . . . . . 979 1 356 . 1 1 52 52 VAL HG22 H 1 1.16 . . 2 . . . . . . . . 979 1 357 . 1 1 52 52 VAL HG23 H 1 1.16 . . 2 . . . . . . . . 979 1 358 . 1 1 53 53 ASP H H 1 9.43 . . 1 . . . . . . . . 979 1 359 . 1 1 53 53 ASP HA H 1 6.33 . . 1 . . . . . . . . 979 1 360 . 1 1 53 53 ASP HB2 H 1 2.74 . . 2 . . . . . . . . 979 1 361 . 1 1 53 53 ASP HB3 H 1 2.41 . . 2 . . . . . . . . 979 1 362 . 1 1 54 54 PHE H H 1 8.97 . . 1 . . . . . . . . 979 1 363 . 1 1 54 54 PHE HA H 1 5.05 . . 1 . . . . . . . . 979 1 364 . 1 1 54 54 PHE HB2 H 1 2.33 . . 2 . . . . . . . . 979 1 365 . 1 1 54 54 PHE HB3 H 1 2.08 . . 2 . . . . . . . . 979 1 366 . 1 1 54 54 PHE HD1 H 1 6.62 . . 1 . . . . . . . . 979 1 367 . 1 1 54 54 PHE HD2 H 1 6.62 . . 1 . . . . . . . . 979 1 368 . 1 1 54 54 PHE HE1 H 1 6.67 . . 1 . . . . . . . . 979 1 369 . 1 1 54 54 PHE HE2 H 1 6.67 . . 1 . . . . . . . . 979 1 370 . 1 1 54 54 PHE HZ H 1 6.53 . . 1 . . . . . . . . 979 1 371 . 1 1 55 55 ARG H H 1 8.65 . . 1 . . . . . . . . 979 1 372 . 1 1 55 55 ARG HA H 1 4.61 . . 1 . . . . . . . . 979 1 373 . 1 1 55 55 ARG HB2 H 1 1.26 . . 1 . . . . . . . . 979 1 374 . 1 1 55 55 ARG HB3 H 1 1.26 . . 1 . . . . . . . . 979 1 375 . 1 1 56 56 VAL H H 1 9.21 . . 1 . . . . . . . . 979 1 376 . 1 1 56 56 VAL HA H 1 4.4 . . 1 . . . . . . . . 979 1 377 . 1 1 56 56 VAL HB H 1 2 . . 1 . . . . . . . . 979 1 378 . 1 1 56 56 VAL HG11 H 1 .99 . . 2 . . . . . . . . 979 1 379 . 1 1 56 56 VAL HG12 H 1 .99 . . 2 . . . . . . . . 979 1 380 . 1 1 56 56 VAL HG13 H 1 .99 . . 2 . . . . . . . . 979 1 381 . 1 1 56 56 VAL HG21 H 1 .86 . . 2 . . . . . . . . 979 1 382 . 1 1 56 56 VAL HG22 H 1 .86 . . 2 . . . . . . . . 979 1 383 . 1 1 56 56 VAL HG23 H 1 .86 . . 2 . . . . . . . . 979 1 384 . 1 1 57 57 LYS H H 1 9.37 . . 1 . . . . . . . . 979 1 385 . 1 1 57 57 LYS HA H 1 4.21 . . 1 . . . . . . . . 979 1 386 . 1 1 57 57 LYS HB2 H 1 1.63 . . 2 . . . . . . . . 979 1 387 . 1 1 57 57 LYS HB3 H 1 1.54 . . 2 . . . . . . . . 979 1 388 . 1 1 57 57 LYS HE2 H 1 2.58 . . 1 . . . . . . . . 979 1 389 . 1 1 57 57 LYS HE3 H 1 2.58 . . 1 . . . . . . . . 979 1 390 . 1 1 58 58 ALA H H 1 9.63 . . 1 . . . . . . . . 979 1 391 . 1 1 58 58 ALA HA H 1 4 . . 1 . . . . . . . . 979 1 392 . 1 1 58 58 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 979 1 393 . 1 1 58 58 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 979 1 394 . 1 1 58 58 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 979 1 395 . 1 1 59 59 GLU H H 1 9.59 . . 1 . . . . . . . . 979 1 396 . 1 1 59 59 GLU HA H 1 4.16 . . 1 . . . . . . . . 979 1 397 . 1 1 59 59 GLU HB2 H 1 2.06 . . 2 . . . . . . . . 979 1 398 . 1 1 59 59 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 979 1 399 . 1 1 59 59 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 979 1 400 . 1 1 59 59 GLU HG3 H 1 2.2 . . 2 . . . . . . . . 979 1 401 . 1 1 60 60 ASP H H 1 8.14 . . 1 . . . . . . . . 979 1 402 . 1 1 60 60 ASP HA H 1 5.01 . . 1 . . . . . . . . 979 1 403 . 1 1 60 60 ASP HB2 H 1 2.6 . . 1 . . . . . . . . 979 1 404 . 1 1 60 60 ASP HB3 H 1 2.6 . . 1 . . . . . . . . 979 1 405 . 1 1 61 61 ILE H H 1 7.2 . . 1 . . . . . . . . 979 1 406 . 1 1 61 61 ILE HA H 1 3.36 . . 1 . . . . . . . . 979 1 407 . 1 1 61 61 ILE HB H 1 1.82 . . 1 . . . . . . . . 979 1 408 . 1 1 61 61 ILE HG12 H 1 2.02 . . 1 . . . . . . . . 979 1 409 . 1 1 61 61 ILE HG13 H 1 2.02 . . 1 . . . . . . . . 979 1 410 . 1 1 61 61 ILE HG21 H 1 .98 . . 1 . . . . . . . . 979 1 411 . 1 1 61 61 ILE HG22 H 1 .98 . . 1 . . . . . . . . 979 1 412 . 1 1 61 61 ILE HG23 H 1 .98 . . 1 . . . . . . . . 979 1 413 . 1 1 61 61 ILE HD11 H 1 1.03 . . 1 . . . . . . . . 979 1 414 . 1 1 61 61 ILE HD12 H 1 1.03 . . 1 . . . . . . . . 979 1 415 . 1 1 61 61 ILE HD13 H 1 1.03 . . 1 . . . . . . . . 979 1 416 . 1 1 62 62 LEU H H 1 8.27 . . 1 . . . . . . . . 979 1 417 . 1 1 62 62 LEU HA H 1 4.12 . . 1 . . . . . . . . 979 1 418 . 1 1 62 62 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 979 1 419 . 1 1 62 62 LEU HB3 H 1 1.59 . . 2 . . . . . . . . 979 1 420 . 1 1 62 62 LEU HG H 1 1.72 . . 1 . . . . . . . . 979 1 421 . 1 1 62 62 LEU HD11 H 1 .98 . . 2 . . . . . . . . 979 1 422 . 1 1 62 62 LEU HD12 H 1 .98 . . 2 . . . . . . . . 979 1 423 . 1 1 62 62 LEU HD13 H 1 .98 . . 2 . . . . . . . . 979 1 424 . 1 1 62 62 LEU HD21 H 1 .92 . . 2 . . . . . . . . 979 1 425 . 1 1 62 62 LEU HD22 H 1 .92 . . 2 . . . . . . . . 979 1 426 . 1 1 62 62 LEU HD23 H 1 .92 . . 2 . . . . . . . . 979 1 427 . 1 1 63 63 ALA H H 1 8.27 . . 1 . . . . . . . . 979 1 428 . 1 1 63 63 ALA HA H 1 4.16 . . 1 . . . . . . . . 979 1 429 . 1 1 63 63 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 979 1 430 . 1 1 63 63 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 979 1 431 . 1 1 63 63 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 979 1 432 . 1 1 64 64 VAL H H 1 8.3 . . 1 . . . . . . . . 979 1 433 . 1 1 64 64 VAL HA H 1 3.4 . . 1 . . . . . . . . 979 1 434 . 1 1 64 64 VAL HB H 1 1.93 . . 1 . . . . . . . . 979 1 435 . 1 1 64 64 VAL HG11 H 1 .77 . . 2 . . . . . . . . 979 1 436 . 1 1 64 64 VAL HG12 H 1 .77 . . 2 . . . . . . . . 979 1 437 . 1 1 64 64 VAL HG13 H 1 .77 . . 2 . . . . . . . . 979 1 438 . 1 1 64 64 VAL HG21 H 1 .32 . . 2 . . . . . . . . 979 1 439 . 1 1 64 64 VAL HG22 H 1 .32 . . 2 . . . . . . . . 979 1 440 . 1 1 64 64 VAL HG23 H 1 .32 . . 2 . . . . . . . . 979 1 441 . 1 1 65 65 GLU H H 1 8.82 . . 1 . . . . . . . . 979 1 442 . 1 1 65 65 GLU HA H 1 3.54 . . 1 . . . . . . . . 979 1 443 . 1 1 65 65 GLU HB2 H 1 2.29 . . 2 . . . . . . . . 979 1 444 . 1 1 65 65 GLU HB3 H 1 2.24 . . 2 . . . . . . . . 979 1 445 . 1 1 65 65 GLU HG2 H 1 2.83 . . 1 . . . . . . . . 979 1 446 . 1 1 65 65 GLU HG3 H 1 2.83 . . 1 . . . . . . . . 979 1 447 . 1 1 66 66 ASP H H 1 8.32 . . 1 . . . . . . . . 979 1 448 . 1 1 66 66 ASP HA H 1 4.46 . . 1 . . . . . . . . 979 1 449 . 1 1 66 66 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 979 1 450 . 1 1 66 66 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 979 1 451 . 1 1 67 67 PHE H H 1 7.9 . . 1 . . . . . . . . 979 1 452 . 1 1 67 67 PHE HA H 1 4.04 . . 1 . . . . . . . . 979 1 453 . 1 1 67 67 PHE HB2 H 1 3.22 . . 2 . . . . . . . . 979 1 454 . 1 1 67 67 PHE HB3 H 1 3.13 . . 2 . . . . . . . . 979 1 455 . 1 1 67 67 PHE HD1 H 1 7.05 . . 1 . . . . . . . . 979 1 456 . 1 1 67 67 PHE HD2 H 1 7.05 . . 1 . . . . . . . . 979 1 457 . 1 1 67 67 PHE HE1 H 1 7.12 . . 1 . . . . . . . . 979 1 458 . 1 1 67 67 PHE HE2 H 1 7.12 . . 1 . . . . . . . . 979 1 459 . 1 1 67 67 PHE HZ H 1 7.38 . . 1 . . . . . . . . 979 1 460 . 1 1 68 68 LEU H H 1 8.79 . . 1 . . . . . . . . 979 1 461 . 1 1 68 68 LEU HA H 1 3.97 . . 1 . . . . . . . . 979 1 462 . 1 1 68 68 LEU HB2 H 1 1.75 . . 2 . . . . . . . . 979 1 463 . 1 1 68 68 LEU HB3 H 1 1.67 . . 2 . . . . . . . . 979 1 464 . 1 1 68 68 LEU HG H 1 2.01 . . 1 . . . . . . . . 979 1 465 . 1 1 68 68 LEU HD11 H 1 .86 . . 2 . . . . . . . . 979 1 466 . 1 1 68 68 LEU HD12 H 1 .86 . . 2 . . . . . . . . 979 1 467 . 1 1 68 68 LEU HD13 H 1 .86 . . 2 . . . . . . . . 979 1 468 . 1 1 68 68 LEU HD21 H 1 .03 . . 2 . . . . . . . . 979 1 469 . 1 1 68 68 LEU HD22 H 1 .03 . . 2 . . . . . . . . 979 1 470 . 1 1 68 68 LEU HD23 H 1 .03 . . 2 . . . . . . . . 979 1 471 . 1 1 69 69 GLU H H 1 8.44 . . 1 . . . . . . . . 979 1 472 . 1 1 69 69 GLU HA H 1 4.31 . . 1 . . . . . . . . 979 1 473 . 1 1 69 69 GLU HB2 H 1 2.32 . . 2 . . . . . . . . 979 1 474 . 1 1 69 69 GLU HB3 H 1 2.2 . . 2 . . . . . . . . 979 1 475 . 1 1 69 69 GLU HG2 H 1 2.72 . . 2 . . . . . . . . 979 1 476 . 1 1 69 69 GLU HG3 H 1 2.51 . . 2 . . . . . . . . 979 1 477 . 1 1 70 70 GLN H H 1 8.92 . . 1 . . . . . . . . 979 1 478 . 1 1 70 70 GLN HA H 1 4.03 . . 1 . . . . . . . . 979 1 479 . 1 1 70 70 GLN HB2 H 1 2.02 . . 2 . . . . . . . . 979 1 480 . 1 1 70 70 GLN HB3 H 1 1.99 . . 2 . . . . . . . . 979 1 481 . 1 1 70 70 GLN HG2 H 1 2.45 . . 1 . . . . . . . . 979 1 482 . 1 1 70 70 GLN HG3 H 1 2.45 . . 1 . . . . . . . . 979 1 483 . 1 1 70 70 GLN HE21 H 1 7.72 . . 2 . . . . . . . . 979 1 484 . 1 1 70 70 GLN HE22 H 1 6.8 . . 2 . . . . . . . . 979 1 485 . 1 1 71 71 ASN H H 1 7.29 . . 1 . . . . . . . . 979 1 486 . 1 1 71 71 ASN HA H 1 4.66 . . 1 . . . . . . . . 979 1 487 . 1 1 71 71 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 979 1 488 . 1 1 71 71 ASN HB3 H 1 2.08 . . 2 . . . . . . . . 979 1 489 . 1 1 71 71 ASN HD21 H 1 6.55 . . 2 . . . . . . . . 979 1 490 . 1 1 71 71 ASN HD22 H 1 6.25 . . 2 . . . . . . . . 979 1 491 . 1 1 72 72 GLU H H 1 7.68 . . 1 . . . . . . . . 979 1 492 . 1 1 72 72 GLU HA H 1 3.93 . . 1 . . . . . . . . 979 1 493 . 1 1 72 72 GLU HB2 H 1 2.23 . . 2 . . . . . . . . 979 1 494 . 1 1 72 72 GLU HB3 H 1 2.18 . . 2 . . . . . . . . 979 1 495 . 1 1 73 73 LEU H H 1 8.35 . . 1 . . . . . . . . 979 1 496 . 1 1 73 73 LEU HA H 1 4.72 . . 1 . . . . . . . . 979 1 497 . 1 1 73 73 LEU HB2 H 1 1.81 . . 2 . . . . . . . . 979 1 498 . 1 1 73 73 LEU HB3 H 1 1.37 . . 2 . . . . . . . . 979 1 499 . 1 1 73 73 LEU HG H 1 1.62 . . 1 . . . . . . . . 979 1 500 . 1 1 73 73 LEU HD11 H 1 1 . . 2 . . . . . . . . 979 1 501 . 1 1 73 73 LEU HD12 H 1 1 . . 2 . . . . . . . . 979 1 502 . 1 1 73 73 LEU HD13 H 1 1 . . 2 . . . . . . . . 979 1 503 . 1 1 73 73 LEU HD21 H 1 .87 . . 2 . . . . . . . . 979 1 504 . 1 1 73 73 LEU HD22 H 1 .87 . . 2 . . . . . . . . 979 1 505 . 1 1 73 73 LEU HD23 H 1 .87 . . 2 . . . . . . . . 979 1 506 . 1 1 74 74 GLN H H 1 9.32 . . 1 . . . . . . . . 979 1 507 . 1 1 74 74 GLN HA H 1 4.34 . . 1 . . . . . . . . 979 1 508 . 1 1 74 74 GLN HB2 H 1 2.13 . . 1 . . . . . . . . 979 1 509 . 1 1 74 74 GLN HB3 H 1 2.13 . . 1 . . . . . . . . 979 1 510 . 1 1 74 74 GLN HG2 H 1 2.49 . . 2 . . . . . . . . 979 1 511 . 1 1 74 74 GLN HG3 H 1 2.41 . . 2 . . . . . . . . 979 1 512 . 1 1 74 74 GLN HE21 H 1 7.58 . . 2 . . . . . . . . 979 1 513 . 1 1 74 74 GLN HE22 H 1 6.89 . . 2 . . . . . . . . 979 1 514 . 1 1 75 75 TYR H H 1 8.29 . . 1 . . . . . . . . 979 1 515 . 1 1 75 75 TYR HA H 1 5.88 . . 1 . . . . . . . . 979 1 516 . 1 1 75 75 TYR HB2 H 1 2.93 . . 2 . . . . . . . . 979 1 517 . 1 1 75 75 TYR HB3 H 1 2.86 . . 2 . . . . . . . . 979 1 518 . 1 1 75 75 TYR HD1 H 1 7.04 . . 1 . . . . . . . . 979 1 519 . 1 1 75 75 TYR HD2 H 1 7.04 . . 1 . . . . . . . . 979 1 520 . 1 1 75 75 TYR HE1 H 1 6.81 . . 1 . . . . . . . . 979 1 521 . 1 1 75 75 TYR HE2 H 1 6.81 . . 1 . . . . . . . . 979 1 522 . 1 1 76 76 GLU H H 1 9 . . 1 . . . . . . . . 979 1 523 . 1 1 76 76 GLU HA H 1 4.53 . . 1 . . . . . . . . 979 1 524 . 1 1 76 76 GLU HB2 H 1 1.92 . . 1 . . . . . . . . 979 1 525 . 1 1 76 76 GLU HB3 H 1 1.92 . . 1 . . . . . . . . 979 1 526 . 1 1 76 76 GLU HG2 H 1 2.1 . . 1 . . . . . . . . 979 1 527 . 1 1 76 76 GLU HG3 H 1 2.1 . . 1 . . . . . . . . 979 1 528 . 1 1 77 77 VAL H H 1 8.72 . . 1 . . . . . . . . 979 1 529 . 1 1 77 77 VAL HA H 1 4.18 . . 1 . . . . . . . . 979 1 530 . 1 1 77 77 VAL HB H 1 1.82 . . 1 . . . . . . . . 979 1 531 . 1 1 77 77 VAL HG11 H 1 .66 . . 2 . . . . . . . . 979 1 532 . 1 1 77 77 VAL HG12 H 1 .66 . . 2 . . . . . . . . 979 1 533 . 1 1 77 77 VAL HG13 H 1 .66 . . 2 . . . . . . . . 979 1 534 . 1 1 77 77 VAL HG21 H 1 .59 . . 2 . . . . . . . . 979 1 535 . 1 1 77 77 VAL HG22 H 1 .59 . . 2 . . . . . . . . 979 1 536 . 1 1 77 77 VAL HG23 H 1 .59 . . 2 . . . . . . . . 979 1 537 . 1 1 78 78 LEU H H 1 8.74 . . 1 . . . . . . . . 979 1 538 . 1 1 78 78 LEU HA H 1 4.36 . . 1 . . . . . . . . 979 1 539 . 1 1 78 78 LEU HB2 H 1 1.56 . . 1 . . . . . . . . 979 1 540 . 1 1 78 78 LEU HB3 H 1 1.56 . . 1 . . . . . . . . 979 1 541 . 1 1 78 78 LEU HG H 1 1.41 . . 1 . . . . . . . . 979 1 542 . 1 1 78 78 LEU HD11 H 1 .79 . . 2 . . . . . . . . 979 1 543 . 1 1 78 78 LEU HD12 H 1 .79 . . 2 . . . . . . . . 979 1 544 . 1 1 78 78 LEU HD13 H 1 .79 . . 2 . . . . . . . . 979 1 545 . 1 1 78 78 LEU HD21 H 1 .67 . . 2 . . . . . . . . 979 1 546 . 1 1 78 78 LEU HD22 H 1 .67 . . 2 . . . . . . . . 979 1 547 . 1 1 78 78 LEU HD23 H 1 .67 . . 2 . . . . . . . . 979 1 548 . 1 1 79 79 ILE H H 1 8.32 . . 1 . . . . . . . . 979 1 549 . 1 1 79 79 ILE HA H 1 4.21 . . 1 . . . . . . . . 979 1 550 . 1 1 79 79 ILE HB H 1 1.84 . . 1 . . . . . . . . 979 1 551 . 1 1 79 79 ILE HG12 H 1 1.45 . . 2 . . . . . . . . 979 1 552 . 1 1 79 79 ILE HG13 H 1 1.19 . . 2 . . . . . . . . 979 1 553 . 1 1 79 79 ILE HG21 H 1 .9 . . 1 . . . . . . . . 979 1 554 . 1 1 79 79 ILE HG22 H 1 .9 . . 1 . . . . . . . . 979 1 555 . 1 1 79 79 ILE HG23 H 1 .9 . . 1 . . . . . . . . 979 1 556 . 1 1 79 79 ILE HD11 H 1 .86 . . 1 . . . . . . . . 979 1 557 . 1 1 79 79 ILE HD12 H 1 .86 . . 1 . . . . . . . . 979 1 558 . 1 1 79 79 ILE HD13 H 1 .86 . . 1 . . . . . . . . 979 1 559 . 1 1 80 80 ASN H H 1 8.6 . . 1 . . . . . . . . 979 1 560 . 1 1 80 80 ASN HA H 1 4.78 . . 1 . . . . . . . . 979 1 561 . 1 1 80 80 ASN HB2 H 1 2.85 . . 2 . . . . . . . . 979 1 562 . 1 1 80 80 ASN HB3 H 1 2.7 . . 2 . . . . . . . . 979 1 563 . 1 1 80 80 ASN HD21 H 1 7.76 . . 2 . . . . . . . . 979 1 564 . 1 1 80 80 ASN HD22 H 1 6.95 . . 2 . . . . . . . . 979 1 565 . 1 1 81 81 ASN H H 1 8.13 . . 1 . . . . . . . . 979 1 566 . 1 1 81 81 ASN HA H 1 4.48 . . 1 . . . . . . . . 979 1 567 . 1 1 81 81 ASN HB2 H 1 2.71 . . 2 . . . . . . . . 979 1 568 . 1 1 81 81 ASN HB3 H 1 2.68 . . 2 . . . . . . . . 979 1 569 . 1 1 81 81 ASN HD21 H 1 7.56 . . 2 . . . . . . . . 979 1 570 . 1 1 81 81 ASN HD22 H 1 6.79 . . 2 . . . . . . . . 979 1 stop_ save_