data_4891 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4891 _Entry.Title ; 1H chemical shift assignments for cobrotoxin II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-11-03 _Entry.Accession_date 2000-11-03 _Entry.Last_release_date 2000-11-03 _Entry.Original_release_date 2000-11-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Yuan Cheng . . . . 4891 2 Wanyu Wang . . . . 4891 3 Jinfeng Wang . . . . 4891 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4891 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 361 4891 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-12-04 . original BMRB . 4891 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1G6M 'BMRB Entry Tracking System' 4891 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4891 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; 1H Assigned Chemical Shifts for Neurotoxin B (ntb) ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2000 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yuan Cheng . . . . 4891 1 2 Wanyu Wang . . . . 4891 1 3 Jinfeng Wang . . . . 4891 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4891 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8443154 _Citation.Full_citation ; Yu C, Bhaskaran R, Chuang LC, Yang CC. Solution conformation of cobrotoxin: a nuclear magnetic resonance and hybrid distance geometry-dynamical simulated annealing study. Biochemistry. 1993 Mar 9;32(9):2131-6. ; _Citation.Title ; Solution conformation of cobrotoxin: a nuclear magnetic resonance and hybrid distance geometry-dynamical simulated annealing study. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 32 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 2131 _Citation.Page_last 2136 _Citation.Year 1993 _Citation.Details ; The solution conformation of cobrotoxin has been determined by using proton nuclear magnetic resonance spectroscopy. With the combination of various two-dimensional NMR techniques, the 1H-NMR spectrum of cobrotoxin was completely assigned (Yu et al., 1990). A set of 435 approximate interproton distance restraints was derived from nuclear Overhauser enhancement (NOE) measurements. These NOE constraints, in addition to the 29 dihedral angle constraints (from coupling constant measurements) and 26 hydrogen bonding restraints (from the pattern of short-range NOEs), form the basis of 3-D structure determination by the hybrid distance geometry-dynamical simulated annealing method. The 23 structures that were obtained satisfy the experimental restraints, display small deviation from idealized covalent geometry, and possess good nonbonded contacts. Analysis of converged structures indicated that there are two antiparallel beta sheets (double and triple stranded), duly confirming our earlier observations. These are well defined in terms of both atomic root mean square (RMS) differences and backbone torsional angles. The average backbone RMS deviation between the calculated structures and the mean structure, for the beta-sheet regions, is 0.92 A. The mean solution structure was compared with the X-ray crystal structure of erabutoxin b, the homologous protein. This yielded information that both structures resemble each other except at the exposed loop/surface regions, where the solution structure seems to possess more flexibility. ; 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C Yu C. . . . 4891 2 2 R Bhaskaran R. . . . 4891 2 3 'L C' Chuang L. C. . . 4891 2 4 'C C' Yang C. C. . . 4891 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_ntb _Assembly.Sf_category assembly _Assembly.Sf_framecode ntb _Assembly.Entry_ID 4891 _Assembly.ID 1 _Assembly.Name 'chinese cobrotoxin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4891 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ntb 1 $CBT . . . native . . . . . 4891 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 4891 1 2 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 4891 1 3 disulfide single . 1 . 1 CYS 43 43 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . . . 4891 1 4 disulfide single . 1 . 1 CYS 55 55 SG . 1 . 1 CYS 60 60 SG . . . . . . . . . . . . 4891 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1G6M . 'A Chain A, Nmr Solution Structure Of Cbt2' . . . . 4891 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'chinese cobrotoxin' system 4891 1 ntb abbreviation 4891 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBT _Entity.Sf_category entity _Entity.Sf_framecode CBT _Entity.Entry_ID 4891 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cobrotoxin, neurotoxin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LECHNQQSSQTPTTTGCSGG ENNCYKKEWRDNRGYRTERG CGCPSVKKGIGINCCTTDRC NN ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 1G6M . 'Nmr Solution Structure Of Cbt2' . . . . . 100.00 62 100.00 100.00 1.13e-27 . . . . 4891 1 2 no SWISS-PROT P82849 . 'Cobrotoxin II (CBT II) (CBT2) (Short neurotoxin 5) (Short neurotoxin 1)' . . . . . 100.00 62 100.00 100.00 1.13e-27 . . . . 4891 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CBT abbreviation 4891 1 'cobrotoxin, neurotoxin' common 4891 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 . LEU . 4891 1 2 . GLU . 4891 1 3 . CYS . 4891 1 4 . HIS . 4891 1 5 . ASN . 4891 1 6 . GLN . 4891 1 7 . GLN . 4891 1 8 . SER . 4891 1 9 . SER . 4891 1 10 . GLN . 4891 1 11 . THR . 4891 1 12 . PRO . 4891 1 13 . THR . 4891 1 14 . THR . 4891 1 15 . THR . 4891 1 16 . GLY . 4891 1 17 . CYS . 4891 1 18 . SER . 4891 1 19 . GLY . 4891 1 20 . GLY . 4891 1 21 . GLU . 4891 1 22 . ASN . 4891 1 23 . ASN . 4891 1 24 . CYS . 4891 1 25 . TYR . 4891 1 26 . LYS . 4891 1 27 . LYS . 4891 1 28 . GLU . 4891 1 29 . TRP . 4891 1 30 . ARG . 4891 1 31 . ASP . 4891 1 32 . ASN . 4891 1 33 . ARG . 4891 1 34 . GLY . 4891 1 35 . TYR . 4891 1 36 . ARG . 4891 1 37 . THR . 4891 1 38 . GLU . 4891 1 39 . ARG . 4891 1 40 . GLY . 4891 1 41 . CYS . 4891 1 42 . GLY . 4891 1 43 . CYS . 4891 1 44 . PRO . 4891 1 45 . SER . 4891 1 46 . VAL . 4891 1 47 . LYS . 4891 1 48 . LYS . 4891 1 49 . GLY . 4891 1 50 . ILE . 4891 1 51 . GLY . 4891 1 52 . ILE . 4891 1 53 . ASN . 4891 1 54 . CYS . 4891 1 55 . CYS . 4891 1 56 . THR . 4891 1 57 . THR . 4891 1 58 . ASP . 4891 1 59 . ARG . 4891 1 60 . CYS . 4891 1 61 . ASN . 4891 1 62 . ASN . 4891 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 . LEU 1 1 4891 1 . GLU 2 2 4891 1 . CYS 3 3 4891 1 . HIS 4 4 4891 1 . ASN 5 5 4891 1 . GLN 6 6 4891 1 . GLN 7 7 4891 1 . SER 8 8 4891 1 . SER 9 9 4891 1 . GLN 10 10 4891 1 . THR 11 11 4891 1 . PRO 12 12 4891 1 . THR 13 13 4891 1 . THR 14 14 4891 1 . THR 15 15 4891 1 . GLY 16 16 4891 1 . CYS 17 17 4891 1 . SER 18 18 4891 1 . GLY 19 19 4891 1 . GLY 20 20 4891 1 . GLU 21 21 4891 1 . ASN 22 22 4891 1 . ASN 23 23 4891 1 . CYS 24 24 4891 1 . TYR 25 25 4891 1 . LYS 26 26 4891 1 . LYS 27 27 4891 1 . GLU 28 28 4891 1 . TRP 29 29 4891 1 . ARG 30 30 4891 1 . ASP 31 31 4891 1 . ASN 32 32 4891 1 . ARG 33 33 4891 1 . GLY 34 34 4891 1 . TYR 35 35 4891 1 . ARG 36 36 4891 1 . THR 37 37 4891 1 . GLU 38 38 4891 1 . ARG 39 39 4891 1 . GLY 40 40 4891 1 . CYS 41 41 4891 1 . GLY 42 42 4891 1 . CYS 43 43 4891 1 . PRO 44 44 4891 1 . SER 45 45 4891 1 . VAL 46 46 4891 1 . LYS 47 47 4891 1 . LYS 48 48 4891 1 . GLY 49 49 4891 1 . ILE 50 50 4891 1 . GLY 51 51 4891 1 . ILE 52 52 4891 1 . ASN 53 53 4891 1 . CYS 54 54 4891 1 . CYS 55 55 4891 1 . THR 56 56 4891 1 . THR 57 57 4891 1 . ASP 58 58 4891 1 . ARG 59 59 4891 1 . CYS 60 60 4891 1 . ASN 61 61 4891 1 . ASN 62 62 4891 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 4891 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CBT . 8649 . . 'Naja kaouthia' 'monocled cobra' . . Eukaryota Metazoa Naja kaouthia . . . . . . . . . . . . . 4891 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 4891 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CBT . 'purified from the natural source' . . . . . . . . . . . . . . . . 4891 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4891 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cobrotoxin, neurotoxin' . . . 1 $CBT . . 4 . . mM . . . . 4891 1 2 H2O . . . . . . . 90 . . % . . . . 4891 1 3 D2O . . . . . . . 10 . . % . . . . 4891 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4891 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cobrotoxin, neurotoxin' . . . 1 $CBT . . 4 . . mM . . . . 4891 2 2 D2O . . . . . . . 100 . . % . . . . 4891 2 stop_ save_ ####################### # Sample conditions # ####################### save_cond_sample_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_sample_1 _Sample_condition_list.Entry_ID 4891 _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 4.0 0.2 n/a 4891 1 temperature 300 1 K 4891 1 stop_ save_ save_cond_sample_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_sample_2 _Sample_condition_list.Entry_ID 4891 _Sample_condition_list.ID 2 _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 pD 4.5 0.3 n/a 4891 2 temperature 300 1 K 4891 2 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4891 _Software.ID 1 _Software.Type . _Software.Name FELIX _Software.Version 98 _Software.DOI . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4891 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4891 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 4891 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 4891 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4891 1 2 TQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4891 1 3 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4891 1 4 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4891 1 5 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4891 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4891 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4891 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_1H_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H_shift _Assigned_chem_shift_list.Entry_ID 4891 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_sample_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQF-COSY 1 $sample_1 . 4891 1 2 TQF-COSY 1 $sample_1 . 4891 1 3 TOCSY 1 $sample_1 . 4891 1 4 NOESY 1 $sample_1 . 4891 1 5 E-COSY 1 $sample_1 . 4891 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.Ambiguity_set_ID _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 LEU HA H 1 4.170 0.01 . 1 . . . . . . . . . 4891 1 2 . 1 1 1 1 LEU HB2 H 1 1.466 0.01 . 1 . . . . . . . . . 4891 1 3 . 1 1 1 1 LEU HB3 H 1 1.466 0.01 . 1 . . . . . . . . . 4891 1 4 . 1 1 1 1 LEU HG H 1 1.411 0.01 . 1 . . . . . . . . . 4891 1 5 . 1 1 1 1 LEU HD11 H 1 0.694 0.01 . 2 . . . . . . . . . 4891 1 6 . 1 1 1 1 LEU HD12 H 1 0.694 0.01 . 2 . . . . . . . . . 4891 1 7 . 1 1 1 1 LEU HD13 H 1 0.694 0.01 . 2 . . . . . . . . . 4891 1 8 . 1 1 1 1 LEU HD21 H 1 0.569 0.01 . 2 . . . . . . . . . 4891 1 9 . 1 1 1 1 LEU HD22 H 1 0.569 0.01 . 2 . . . . . . . . . 4891 1 10 . 1 1 1 1 LEU HD23 H 1 0.569 0.01 . 2 . . . . . . . . . 4891 1 11 . 1 1 2 2 GLU H H 1 8.604 0.01 . 1 . . . . . . . . . 4891 1 12 . 1 1 2 2 GLU HA H 1 5.142 0.01 . 1 . . . . . . . . . 4891 1 13 . 1 1 2 2 GLU HB2 H 1 1.768 0.01 . 1 . . . . . . . . . 4891 1 14 . 1 1 2 2 GLU HB3 H 1 1.768 0.01 . 1 . . . . . . . . . 4891 1 15 . 1 1 2 2 GLU HG2 H 1 2.112 0.01 . 2 . . . . . . . . . 4891 1 16 . 1 1 2 2 GLU HG3 H 1 1.956 0.01 . 2 . . . . . . . . . 4891 1 17 . 1 1 3 3 CYS H H 1 8.548 0.01 . 1 . . . . . . . . . 4891 1 18 . 1 1 3 3 CYS HA H 1 5.024 0.01 . 1 . . . . . . . . . 4891 1 19 . 1 1 3 3 CYS HB2 H 1 2.932 0.01 . 1 . . . . . . . . . 4891 1 20 . 1 1 3 3 CYS HB3 H 1 2.320 0.01 . 1 . . . . . . . . . 4891 1 21 . 1 1 4 4 HIS H H 1 9.589 0.01 . 1 . . . . . . . . . 4891 1 22 . 1 1 4 4 HIS HA H 1 5.255 0.01 . 1 . . . . . . . . . 4891 1 23 . 1 1 4 4 HIS HB2 H 1 3.626 0.01 . 1 . . . . . . . . . 4891 1 24 . 1 1 4 4 HIS HB3 H 1 2.766 0.01 . 1 . . . . . . . . . 4891 1 25 . 1 1 4 4 HIS HD2 H 1 6.695 0.01 . 1 . . . . . . . . . 4891 1 26 . 1 1 4 4 HIS HE1 H 1 8.370 0.01 . 1 . . . . . . . . . 4891 1 27 . 1 1 5 5 ASN H H 1 8.333 0.01 . 1 . . . . . . . . . 4891 1 28 . 1 1 5 5 ASN HA H 1 4.830 0.01 . 1 . . . . . . . . . 4891 1 29 . 1 1 5 5 ASN HB2 H 1 2.272 0.01 . 1 . . . . . . . . . 4891 1 30 . 1 1 5 5 ASN HB3 H 1 3.056 0.01 . 1 . . . . . . . . . 4891 1 31 . 1 1 5 5 ASN HD21 H 1 6.920 0.01 . 1 . . . . . . . . . 4891 1 32 . 1 1 5 5 ASN HD22 H 1 7.577 0.01 . 1 . . . . . . . . . 4891 1 33 . 1 1 6 6 GLN H H 1 9.068 0.01 . 1 . . . . . . . . . 4891 1 34 . 1 1 6 6 GLN HA H 1 4.570 0.01 . 1 . . . . . . . . . 4891 1 35 . 1 1 6 6 GLN HB2 H 1 1.946 0.01 . 1 . . . . . . . . . 4891 1 36 . 1 1 6 6 GLN HB3 H 1 2.603 0.01 . 1 . . . . . . . . . 4891 1 37 . 1 1 6 6 GLN HG2 H 1 2.066 0.01 . 2 . . . . . . . . . 4891 1 38 . 1 1 6 6 GLN HG3 H 1 2.508 0.01 . 2 . . . . . . . . . 4891 1 39 . 1 1 7 7 GLN H H 1 8.440 0.01 . 1 . . . . . . . . . 4891 1 40 . 1 1 7 7 GLN HA H 1 4.701 0.01 . 1 . . . . . . . . . 4891 1 41 . 1 1 7 7 GLN HB2 H 1 2.005 0.01 . 1 . . . . . . . . . 4891 1 42 . 1 1 7 7 GLN HB3 H 1 2.271 0.01 . 1 . . . . . . . . . 4891 1 43 . 1 1 7 7 GLN HG2 H 1 2.580 0.01 . 1 . . . . . . . . . 4891 1 44 . 1 1 7 7 GLN HG3 H 1 2.580 0.01 . 1 . . . . . . . . . 4891 1 45 . 1 1 8 8 SER H H 1 8.966 0.01 . 1 . . . . . . . . . 4891 1 46 . 1 1 8 8 SER HA H 1 4.173 0.01 . 1 . . . . . . . . . 4891 1 47 . 1 1 8 8 SER HB2 H 1 3.789 0.01 . 1 . . . . . . . . . 4891 1 48 . 1 1 8 8 SER HB3 H 1 3.789 0.01 . 1 . . . . . . . . . 4891 1 49 . 1 1 9 9 SER H H 1 8.456 0.01 . 1 . . . . . . . . . 4891 1 50 . 1 1 9 9 SER HA H 1 4.013 0.01 . 1 . . . . . . . . . 4891 1 51 . 1 1 9 9 SER HB2 H 1 4.669 0.01 . 1 . . . . . . . . . 4891 1 52 . 1 1 9 9 SER HB3 H 1 4.669 0.01 . 1 . . . . . . . . . 4891 1 53 . 1 1 10 10 GLN H H 1 7.943 0.01 . 1 . . . . . . . . . 4891 1 54 . 1 1 10 10 GLN HA H 1 4.283 0.01 . 1 . . . . . . . . . 4891 1 55 . 1 1 10 10 GLN HB2 H 1 2.072 0.01 . 1 . . . . . . . . . 4891 1 56 . 1 1 10 10 GLN HB3 H 1 2.291 0.01 . 1 . . . . . . . . . 4891 1 57 . 1 1 10 10 GLN HG2 H 1 2.550 0.01 . 2 . . . . . . . . . 4891 1 58 . 1 1 10 10 GLN HG3 H 1 2.461 0.01 . 2 . . . . . . . . . 4891 1 59 . 1 1 10 10 GLN HE21 H 1 7.735 0.01 . 1 . . . . . . . . . 4891 1 60 . 1 1 10 10 GLN HE22 H 1 6.578 0.01 . 1 . . . . . . . . . 4891 1 61 . 1 1 11 11 THR H H 1 8.237 0.01 . 1 . . . . . . . . . 4891 1 62 . 1 1 11 11 THR HA H 1 4.287 0.01 . 1 . . . . . . . . . 4891 1 63 . 1 1 11 11 THR HB H 1 3.998 0.01 . 1 . . . . . . . . . 4891 1 64 . 1 1 11 11 THR HG21 H 1 1.280 0.01 . 1 . . . . . . . . . 4891 1 65 . 1 1 11 11 THR HG22 H 1 1.280 0.01 . 1 . . . . . . . . . 4891 1 66 . 1 1 11 11 THR HG23 H 1 1.280 0.01 . 1 . . . . . . . . . 4891 1 67 . 1 1 12 12 PRO HA H 1 3.896 0.01 . 1 . . . . . . . . . 4891 1 68 . 1 1 12 12 PRO HB2 H 1 1.890 0.01 . 1 . . . . . . . . . 4891 1 69 . 1 1 12 12 PRO HB3 H 1 1.890 0.01 . 1 . . . . . . . . . 4891 1 70 . 1 1 12 12 PRO HG2 H 1 1.772 0.01 . 2 . . . . . . . . . 4891 1 71 . 1 1 12 12 PRO HG3 H 1 2.060 0.01 . 2 . . . . . . . . . 4891 1 72 . 1 1 12 12 PRO HD2 H 1 3.624 0.01 . 2 . . . . . . . . . 4891 1 73 . 1 1 12 12 PRO HD3 H 1 3.978 0.01 . 2 . . . . . . . . . 4891 1 74 . 1 1 13 13 THR H H 1 7.967 0.01 . 1 . . . . . . . . . 4891 1 75 . 1 1 13 13 THR HA H 1 4.784 0.01 . 1 . . . . . . . . . 4891 1 76 . 1 1 13 13 THR HB H 1 4.524 0.01 . 1 . . . . . . . . . 4891 1 77 . 1 1 13 13 THR HG21 H 1 1.233 0.01 . 1 . . . . . . . . . 4891 1 78 . 1 1 13 13 THR HG22 H 1 1.233 0.01 . 1 . . . . . . . . . 4891 1 79 . 1 1 13 13 THR HG23 H 1 1.233 0.01 . 1 . . . . . . . . . 4891 1 80 . 1 1 14 14 THR H H 1 8.694 0.01 . 1 . . . . . . . . . 4891 1 81 . 1 1 14 14 THR HA H 1 4.984 0.01 . 1 . . . . . . . . . 4891 1 82 . 1 1 14 14 THR HB H 1 3.752 0.01 . 1 . . . . . . . . . 4891 1 83 . 1 1 14 14 THR HG21 H 1 0.595 0.01 . 1 . . . . . . . . . 4891 1 84 . 1 1 14 14 THR HG22 H 1 0.595 0.01 . 1 . . . . . . . . . 4891 1 85 . 1 1 14 14 THR HG23 H 1 0.595 0.01 . 1 . . . . . . . . . 4891 1 86 . 1 1 15 15 THR H H 1 8.639 0.01 . 1 . . . . . . . . . 4891 1 87 . 1 1 15 15 THR HA H 1 4.646 0.01 . 1 . . . . . . . . . 4891 1 88 . 1 1 15 15 THR HB H 1 3.855 0.01 . 1 . . . . . . . . . 4891 1 89 . 1 1 15 15 THR HG21 H 1 1.026 0.01 . 1 . . . . . . . . . 4891 1 90 . 1 1 15 15 THR HG22 H 1 1.026 0.01 . 1 . . . . . . . . . 4891 1 91 . 1 1 15 15 THR HG23 H 1 1.026 0.01 . 1 . . . . . . . . . 4891 1 92 . 1 1 16 16 GLY H H 1 8.304 0.01 . 1 . . . . . . . . . 4891 1 93 . 1 1 16 16 GLY HA2 H 1 4.446 0.01 . 1 . . . . . . . . . 4891 1 94 . 1 1 16 16 GLY HA3 H 1 3.697 0.01 . 1 . . . . . . . . . 4891 1 95 . 1 1 17 17 CYS H H 1 8.468 0.01 . 1 . . . . . . . . . 4891 1 96 . 1 1 17 17 CYS HA H 1 5.038 0.01 . 1 . . . . . . . . . 4891 1 97 . 1 1 17 17 CYS HB2 H 1 3.574 0.01 . 1 . . . . . . . . . 4891 1 98 . 1 1 17 17 CYS HB3 H 1 2.799 0.01 . 1 . . . . . . . . . 4891 1 99 . 1 1 18 18 SER H H 1 9.111 0.01 . 1 . . . . . . . . . 4891 1 100 . 1 1 18 18 SER HA H 1 4.522 0.01 . 1 . . . . . . . . . 4891 1 101 . 1 1 18 18 SER HB2 H 1 3.953 0.01 . 2 . . . . . . . . . 4891 1 102 . 1 1 18 18 SER HB3 H 1 4.000 0.01 . 2 . . . . . . . . . 4891 1 103 . 1 1 19 19 GLY H H 1 8.929 0.01 . 1 . . . . . . . . . 4891 1 104 . 1 1 19 19 GLY HA2 H 1 4.066 0.01 . 2 . . . . . . . . . 4891 1 105 . 1 1 19 19 GLY HA3 H 1 3.805 0.01 . 2 . . . . . . . . . 4891 1 106 . 1 1 20 20 GLY H H 1 8.570 0.01 . 1 . . . . . . . . . 4891 1 107 . 1 1 20 20 GLY HA2 H 1 4.058 0.01 . 1 . . . . . . . . . 4891 1 108 . 1 1 20 20 GLY HA3 H 1 3.790 0.01 . 1 . . . . . . . . . 4891 1 109 . 1 1 21 21 GLU H H 1 8.114 0.01 . 1 . . . . . . . . . 4891 1 110 . 1 1 21 21 GLU HA H 1 4.215 0.01 . 1 . . . . . . . . . 4891 1 111 . 1 1 21 21 GLU HB2 H 1 2.027 0.01 . 1 . . . . . . . . . 4891 1 112 . 1 1 21 21 GLU HB3 H 1 2.183 0.01 . 1 . . . . . . . . . 4891 1 113 . 1 1 21 21 GLU HG2 H 1 2.513 0.01 . 2 . . . . . . . . . 4891 1 114 . 1 1 21 21 GLU HG3 H 1 2.432 0.01 . 2 . . . . . . . . . 4891 1 115 . 1 1 22 22 ASN H H 1 8.268 0.01 . 1 . . . . . . . . . 4891 1 116 . 1 1 22 22 ASN HA H 1 4.432 0.01 . 1 . . . . . . . . . 4891 1 117 . 1 1 22 22 ASN HB2 H 1 1.199 0.01 . 1 . . . . . . . . . 4891 1 118 . 1 1 22 22 ASN HB3 H 1 1.199 0.01 . 1 . . . . . . . . . 4891 1 119 . 1 1 23 23 ASN H H 1 8.552 0.01 . 1 . . . . . . . . . 4891 1 120 . 1 1 23 23 ASN HA H 1 5.613 0.01 . 1 . . . . . . . . . 4891 1 121 . 1 1 23 23 ASN HB2 H 1 2.653 0.01 . 1 . . . . . . . . . 4891 1 122 . 1 1 23 23 ASN HB3 H 1 2.322 0.01 . 1 . . . . . . . . . 4891 1 123 . 1 1 23 23 ASN HD21 H 1 7.075 0.01 . 1 . . . . . . . . . 4891 1 124 . 1 1 23 23 ASN HD22 H 1 6.693 0.01 . 1 . . . . . . . . . 4891 1 125 . 1 1 24 24 CYS H H 1 9.107 0.01 . 1 . . . . . . . . . 4891 1 126 . 1 1 24 24 CYS HA H 1 5.669 0.01 . 1 . . . . . . . . . 4891 1 127 . 1 1 24 24 CYS HB2 H 1 2.779 0.01 . 1 . . . . . . . . . 4891 1 128 . 1 1 24 24 CYS HB3 H 1 3.272 0.01 . 1 . . . . . . . . . 4891 1 129 . 1 1 25 25 TYR H H 1 8.853 0.01 . 1 . . . . . . . . . 4891 1 130 . 1 1 25 25 TYR HA H 1 6.202 0.01 . 1 . . . . . . . . . 4891 1 131 . 1 1 25 25 TYR HB2 H 1 2.832 0.01 . 1 . . . . . . . . . 4891 1 132 . 1 1 25 25 TYR HB3 H 1 3.882 0.01 . 1 . . . . . . . . . 4891 1 133 . 1 1 25 25 TYR HD1 H 1 6.726 0.01 . 3 . . . . . . . . . 4891 1 134 . 1 1 25 25 TYR HE1 H 1 6.535 0.01 . 3 . . . . . . . . . 4891 1 135 . 1 1 26 26 LYS H H 1 8.850 0.01 . 1 . . . . . . . . . 4891 1 136 . 1 1 26 26 LYS HA H 1 5.117 0.01 . 1 . . . . . . . . . 4891 1 137 . 1 1 26 26 LYS HB2 H 1 1.890 0.01 . 1 . . . . . . . . . 4891 1 138 . 1 1 26 26 LYS HB3 H 1 1.566 0.01 . 1 . . . . . . . . . 4891 1 139 . 1 1 26 26 LYS HG2 H 1 1.204 0.01 . 1 . . . . . . . . . 4891 1 140 . 1 1 26 26 LYS HG3 H 1 1.204 0.01 . 1 . . . . . . . . . 4891 1 141 . 1 1 26 26 LYS HD2 H 1 1.300 0.01 . 1 . . . . . . . . . 4891 1 142 . 1 1 26 26 LYS HD3 H 1 1.300 0.01 . 1 . . . . . . . . . 4891 1 143 . 1 1 26 26 LYS HE2 H 1 2.722 0.01 . 1 . . . . . . . . . 4891 1 144 . 1 1 26 26 LYS HE3 H 1 2.722 0.01 . 1 . . . . . . . . . 4891 1 145 . 1 1 27 27 LYS H H 1 9.891 0.01 . 1 . . . . . . . . . 4891 1 146 . 1 1 27 27 LYS HA H 1 5.669 0.01 . 1 . . . . . . . . . 4891 1 147 . 1 1 27 27 LYS HB2 H 1 2.024 0.01 . 1 . . . . . . . . . 4891 1 148 . 1 1 27 27 LYS HB3 H 1 1.870 0.01 . 1 . . . . . . . . . 4891 1 149 . 1 1 27 27 LYS HG2 H 1 1.391 0.01 . 1 . . . . . . . . . 4891 1 150 . 1 1 27 27 LYS HG3 H 1 1.391 0.01 . 1 . . . . . . . . . 4891 1 151 . 1 1 27 27 LYS HD2 H 1 1.481 0.01 . 1 . . . . . . . . . 4891 1 152 . 1 1 27 27 LYS HD3 H 1 1.481 0.01 . 1 . . . . . . . . . 4891 1 153 . 1 1 27 27 LYS HE2 H 1 2.418 0.01 . 2 . . . . . . . . . 4891 1 154 . 1 1 27 27 LYS HE3 H 1 2.363 0.01 . 2 . . . . . . . . . 4891 1 155 . 1 1 28 28 GLU H H 1 9.380 0.01 . 1 . . . . . . . . . 4891 1 156 . 1 1 28 28 GLU HA H 1 5.890 0.01 . 1 . . . . . . . . . 4891 1 157 . 1 1 28 28 GLU HB2 H 1 1.884 0.01 . 1 . . . . . . . . . 4891 1 158 . 1 1 28 28 GLU HB3 H 1 1.659 0.01 . 1 . . . . . . . . . 4891 1 159 . 1 1 28 28 GLU HG2 H 1 2.965 0.01 . 2 . . . . . . . . . 4891 1 160 . 1 1 28 28 GLU HG3 H 1 2.861 0.01 . 2 . . . . . . . . . 4891 1 161 . 1 1 29 29 TRP H H 1 8.845 0.01 . 1 . . . . . . . . . 4891 1 162 . 1 1 29 29 TRP HA H 1 5.215 0.01 . 1 . . . . . . . . . 4891 1 163 . 1 1 29 29 TRP HB2 H 1 3.539 0.01 . 1 . . . . . . . . . 4891 1 164 . 1 1 29 29 TRP HB3 H 1 3.389 0.01 . 1 . . . . . . . . . 4891 1 165 . 1 1 29 29 TRP HD1 H 1 7.018 0.01 . 1 . . . . . . . . . 4891 1 166 . 1 1 29 29 TRP HE1 H 1 10.326 0.01 . 1 . . . . . . . . . 4891 1 167 . 1 1 29 29 TRP HE3 H 1 7.293 0.01 . 1 . . . . . . . . . 4891 1 168 . 1 1 29 29 TRP HZ3 H 1 6.830 0.01 . 1 . . . . . . . . . 4891 1 169 . 1 1 29 29 TRP HH2 H 1 7.158 0.01 . 1 . . . . . . . . . 4891 1 170 . 1 1 29 29 TRP HZ2 H 1 7.372 0.01 . 1 . . . . . . . . . 4891 1 171 . 1 1 30 30 ARG H H 1 8.717 0.01 . 1 . . . . . . . . . 4891 1 172 . 1 1 30 30 ARG HA H 1 4.355 0.01 . 1 . . . . . . . . . 4891 1 173 . 1 1 30 30 ARG HB2 H 1 1.609 0.01 . 1 . . . . . . . . . 4891 1 174 . 1 1 30 30 ARG HB3 H 1 1.379 0.01 . 1 . . . . . . . . . 4891 1 175 . 1 1 30 30 ARG HG2 H 1 1.244 0.01 . 2 . . . . . . . . . 4891 1 176 . 1 1 30 30 ARG HG3 H 1 1.115 0.01 . 2 . . . . . . . . . 4891 1 177 . 1 1 30 30 ARG HD2 H 1 2.849 0.01 . 1 . . . . . . . . . 4891 1 178 . 1 1 30 30 ARG HD3 H 1 2.849 0.01 . 1 . . . . . . . . . 4891 1 179 . 1 1 30 30 ARG HE H 1 6.938 0.01 . 1 . . . . . . . . . 4891 1 180 . 1 1 31 31 ASP H H 1 8.285 0.01 . 1 . . . . . . . . . 4891 1 181 . 1 1 31 31 ASP HA H 1 4.815 0.01 . 1 . . . . . . . . . 4891 1 182 . 1 1 31 31 ASP HB2 H 1 2.620 0.01 . 1 . . . . . . . . . 4891 1 183 . 1 1 31 31 ASP HB3 H 1 2.852 0.01 . 1 . . . . . . . . . 4891 1 184 . 1 1 33 33 ARG H H 1 8.421 0.01 . 1 . . . . . . . . . 4891 1 185 . 1 1 33 33 ARG HA H 1 4.282 0.01 . 1 . . . . . . . . . 4891 1 186 . 1 1 33 33 ARG HB2 H 1 1.912 0.01 . 2 . . . . . . . . . 4891 1 187 . 1 1 33 33 ARG HB3 H 1 1.733 0.01 . 2 . . . . . . . . . 4891 1 188 . 1 1 33 33 ARG HG2 H 1 1.429 0.01 . 2 . . . . . . . . . 4891 1 189 . 1 1 33 33 ARG HG3 H 1 1.487 0.01 . 2 . . . . . . . . . 4891 1 190 . 1 1 33 33 ARG HD2 H 1 3.152 0.01 . 1 . . . . . . . . . 4891 1 191 . 1 1 33 33 ARG HD3 H 1 3.152 0.01 . 1 . . . . . . . . . 4891 1 192 . 1 1 33 33 ARG HE H 1 7.176 0.01 . 1 . . . . . . . . . 4891 1 193 . 1 1 34 34 GLY H H 1 7.725 0.01 . 1 . . . . . . . . . 4891 1 194 . 1 1 34 34 GLY HA2 H 1 4.161 0.01 . 1 . . . . . . . . . 4891 1 195 . 1 1 34 34 GLY HA3 H 1 3.788 0.01 . 1 . . . . . . . . . 4891 1 196 . 1 1 35 35 TYR H H 1 8.458 0.01 . 1 . . . . . . . . . 4891 1 197 . 1 1 35 35 TYR HA H 1 4.769 0.01 . 1 . . . . . . . . . 4891 1 198 . 1 1 35 35 TYR HB2 H 1 2.697 0.01 . 1 . . . . . . . . . 4891 1 199 . 1 1 35 35 TYR HB3 H 1 2.697 0.01 . 1 . . . . . . . . . 4891 1 200 . 1 1 35 35 TYR HD1 H 1 6.935 0.01 . 3 . . . . . . . . . 4891 1 201 . 1 1 35 35 TYR HE1 H 1 6.768 0.01 . 3 . . . . . . . . . 4891 1 202 . 1 1 36 36 ARG H H 1 8.798 0.01 . 1 . . . . . . . . . 4891 1 203 . 1 1 36 36 ARG HA H 1 4.304 0.01 . 1 . . . . . . . . . 4891 1 204 . 1 1 36 36 ARG HB2 H 1 0.177 0.01 . 1 . . . . . . . . . 4891 1 205 . 1 1 36 36 ARG HB3 H 1 0.811 0.01 . 1 . . . . . . . . . 4891 1 206 . 1 1 36 36 ARG HG2 H 1 1.000 0.01 . 1 . . . . . . . . . 4891 1 207 . 1 1 36 36 ARG HG3 H 1 1.000 0.01 . 1 . . . . . . . . . 4891 1 208 . 1 1 36 36 ARG HD2 H 1 2.842 0.01 . 2 . . . . . . . . . 4891 1 209 . 1 1 36 36 ARG HD3 H 1 2.912 0.01 . 2 . . . . . . . . . 4891 1 210 . 1 1 36 36 ARG HE H 1 7.154 0.01 . 1 . . . . . . . . . 4891 1 211 . 1 1 37 37 THR H H 1 7.725 0.01 . 1 . . . . . . . . . 4891 1 212 . 1 1 37 37 THR HA H 1 5.582 0.01 . 1 . . . . . . . . . 4891 1 213 . 1 1 37 37 THR HB H 1 3.788 0.01 . 1 . . . . . . . . . 4891 1 214 . 1 1 37 37 THR HG21 H 1 1.124 0.01 . 1 . . . . . . . . . 4891 1 215 . 1 1 37 37 THR HG22 H 1 1.124 0.01 . 1 . . . . . . . . . 4891 1 216 . 1 1 37 37 THR HG23 H 1 1.124 0.01 . 1 . . . . . . . . . 4891 1 217 . 1 1 38 38 GLU H H 1 9.540 0.01 . 1 . . . . . . . . . 4891 1 218 . 1 1 38 38 GLU HA H 1 4.928 0.01 . 1 . . . . . . . . . 4891 1 219 . 1 1 38 38 GLU HB2 H 1 2.358 0.01 . 1 . . . . . . . . . 4891 1 220 . 1 1 38 38 GLU HB3 H 1 2.281 0.01 . 1 . . . . . . . . . 4891 1 221 . 1 1 38 38 GLU HG2 H 1 2.358 0.01 . 2 . . . . . . . . . 4891 1 222 . 1 1 38 38 GLU HG3 H 1 2.281 0.01 . 2 . . . . . . . . . 4891 1 223 . 1 1 39 39 ARG H H 1 8.758 0.01 . 1 . . . . . . . . . 4891 1 224 . 1 1 39 39 ARG HA H 1 4.828 0.01 . 1 . . . . . . . . . 4891 1 225 . 1 1 39 39 ARG HB2 H 1 1.526 0.01 . 1 . . . . . . . . . 4891 1 226 . 1 1 39 39 ARG HB3 H 1 1.526 0.01 . 1 . . . . . . . . . 4891 1 227 . 1 1 39 39 ARG HG2 H 1 1.148 0.01 . 1 . . . . . . . . . 4891 1 228 . 1 1 39 39 ARG HG3 H 1 1.148 0.01 . 1 . . . . . . . . . 4891 1 229 . 1 1 40 40 GLY H H 1 6.187 0.01 . 1 . . . . . . . . . 4891 1 230 . 1 1 40 40 GLY HA2 H 1 3.831 0.01 . 2 . . . . . . . . . 4891 1 231 . 1 1 40 40 GLY HA3 H 1 3.929 0.01 . 2 . . . . . . . . . 4891 1 232 . 1 1 41 41 CYS H H 1 8.639 0.01 . 1 . . . . . . . . . 4891 1 233 . 1 1 41 41 CYS HA H 1 5.326 0.01 . 1 . . . . . . . . . 4891 1 234 . 1 1 41 41 CYS HB2 H 1 2.917 0.01 . 1 . . . . . . . . . 4891 1 235 . 1 1 41 41 CYS HB3 H 1 3.265 0.01 . 1 . . . . . . . . . 4891 1 236 . 1 1 42 42 GLY H H 1 9.326 0.01 . 1 . . . . . . . . . 4891 1 237 . 1 1 42 42 GLY HA2 H 1 3.761 0.01 . 2 . . . . . . . . . 4891 1 238 . 1 1 42 42 GLY HA3 H 1 4.363 0.01 . 2 . . . . . . . . . 4891 1 239 . 1 1 43 43 CYS H H 1 8.072 0.01 . 1 . . . . . . . . . 4891 1 240 . 1 1 43 43 CYS HA H 1 4.938 0.01 . 1 . . . . . . . . . 4891 1 241 . 1 1 43 43 CYS HB2 H 1 2.618 0.01 . 1 . . . . . . . . . 4891 1 242 . 1 1 43 43 CYS HB3 H 1 2.822 0.01 . 1 . . . . . . . . . 4891 1 243 . 1 1 44 44 PRO HA H 1 4.270 0.01 . 1 . . . . . . . . . 4891 1 244 . 1 1 44 44 PRO HB2 H 1 1.971 0.01 . 2 . . . . . . . . . 4891 1 245 . 1 1 44 44 PRO HB3 H 1 1.584 0.01 . 2 . . . . . . . . . 4891 1 246 . 1 1 44 44 PRO HG2 H 1 1.020 0.01 . 2 . . . . . . . . . 4891 1 247 . 1 1 44 44 PRO HG3 H 1 0.948 0.01 . 2 . . . . . . . . . 4891 1 248 . 1 1 44 44 PRO HD2 H 1 2.782 0.01 . 1 . . . . . . . . . 4891 1 249 . 1 1 44 44 PRO HD3 H 1 2.782 0.01 . 1 . . . . . . . . . 4891 1 250 . 1 1 45 45 SER H H 1 7.885 0.01 . 1 . . . . . . . . . 4891 1 251 . 1 1 45 45 SER HA H 1 4.344 0.01 . 1 . . . . . . . . . 4891 1 252 . 1 1 45 45 SER HB2 H 1 3.755 0.01 . 1 . . . . . . . . . 4891 1 253 . 1 1 45 45 SER HB3 H 1 3.755 0.01 . 1 . . . . . . . . . 4891 1 254 . 1 1 46 46 VAL H H 1 8.159 0.01 . 1 . . . . . . . . . 4891 1 255 . 1 1 46 46 VAL HA H 1 4.304 0.01 . 1 . . . . . . . . . 4891 1 256 . 1 1 46 46 VAL HB H 1 2.036 0.01 . 1 . . . . . . . . . 4891 1 257 . 1 1 46 46 VAL HG11 H 1 0.833 0.01 . 1 . . . . . . . . . 4891 1 258 . 1 1 46 46 VAL HG12 H 1 0.833 0.01 . 1 . . . . . . . . . 4891 1 259 . 1 1 46 46 VAL HG13 H 1 0.833 0.01 . 1 . . . . . . . . . 4891 1 260 . 1 1 46 46 VAL HG21 H 1 0.765 0.01 . 1 . . . . . . . . . 4891 1 261 . 1 1 46 46 VAL HG22 H 1 0.765 0.01 . 1 . . . . . . . . . 4891 1 262 . 1 1 46 46 VAL HG23 H 1 0.765 0.01 . 1 . . . . . . . . . 4891 1 263 . 1 1 47 47 LYS H H 1 7.620 0.01 . 1 . . . . . . . . . 4891 1 264 . 1 1 47 47 LYS HA H 1 4.411 0.01 . 1 . . . . . . . . . 4891 1 265 . 1 1 47 47 LYS HB2 H 1 1.609 0.01 . 1 . . . . . . . . . 4891 1 266 . 1 1 47 47 LYS HB3 H 1 1.609 0.01 . 1 . . . . . . . . . 4891 1 267 . 1 1 47 47 LYS HG2 H 1 1.360 0.01 . 1 . . . . . . . . . 4891 1 268 . 1 1 47 47 LYS HG3 H 1 1.360 0.01 . 1 . . . . . . . . . 4891 1 269 . 1 1 47 47 LYS HD2 H 1 1.843 0.01 . 1 . . . . . . . . . 4891 1 270 . 1 1 47 47 LYS HD3 H 1 1.843 0.01 . 1 . . . . . . . . . 4891 1 271 . 1 1 47 47 LYS HE2 H 1 2.918 0.01 . 1 . . . . . . . . . 4891 1 272 . 1 1 47 47 LYS HE3 H 1 2.918 0.01 . 1 . . . . . . . . . 4891 1 273 . 1 1 48 48 LYS H H 1 8.285 0.01 . 1 . . . . . . . . . 4891 1 274 . 1 1 48 48 LYS HA H 1 4.462 0.01 . 1 . . . . . . . . . 4891 1 275 . 1 1 48 48 LYS HB2 H 1 2.782 0.01 . 1 . . . . . . . . . 4891 1 276 . 1 1 48 48 LYS HB3 H 1 2.782 0.01 . 1 . . . . . . . . . 4891 1 277 . 1 1 48 48 LYS HG2 H 1 0.698 0.01 . 1 . . . . . . . . . 4891 1 278 . 1 1 48 48 LYS HG3 H 1 0.698 0.01 . 1 . . . . . . . . . 4891 1 279 . 1 1 48 48 LYS HD2 H 1 0.937 0.01 . 2 . . . . . . . . . 4891 1 280 . 1 1 48 48 LYS HD3 H 1 1.008 0.01 . 2 . . . . . . . . . 4891 1 281 . 1 1 49 49 GLY H H 1 8.708 0.01 . 1 . . . . . . . . . 4891 1 282 . 1 1 49 49 GLY HA2 H 1 4.270 0.01 . 1 . . . . . . . . . 4891 1 283 . 1 1 49 49 GLY HA3 H 1 3.739 0.01 . 1 . . . . . . . . . 4891 1 284 . 1 1 50 50 ILE H H 1 7.619 0.01 . 1 . . . . . . . . . 4891 1 285 . 1 1 50 50 ILE HA H 1 4.485 0.01 . 1 . . . . . . . . . 4891 1 286 . 1 1 50 50 ILE HB H 1 1.884 0.01 . 1 . . . . . . . . . 4891 1 287 . 1 1 50 50 ILE HG12 H 1 1.351 0.01 . 1 . . . . . . . . . 4891 1 288 . 1 1 50 50 ILE HG13 H 1 0.974 0.01 . 1 . . . . . . . . . 4891 1 289 . 1 1 50 50 ILE HG21 H 1 0.833 0.01 . 1 . . . . . . . . . 4891 1 290 . 1 1 50 50 ILE HG22 H 1 0.833 0.01 . 1 . . . . . . . . . 4891 1 291 . 1 1 50 50 ILE HG23 H 1 0.833 0.01 . 1 . . . . . . . . . 4891 1 292 . 1 1 50 50 ILE HD11 H 1 0.541 0.01 . 1 . . . . . . . . . 4891 1 293 . 1 1 50 50 ILE HD12 H 1 0.541 0.01 . 1 . . . . . . . . . 4891 1 294 . 1 1 50 50 ILE HD13 H 1 0.541 0.01 . 1 . . . . . . . . . 4891 1 295 . 1 1 51 51 GLY H H 1 8.645 0.01 . 1 . . . . . . . . . 4891 1 296 . 1 1 51 51 GLY HA2 H 1 4.630 0.01 . 1 . . . . . . . . . 4891 1 297 . 1 1 51 51 GLY HA3 H 1 4.630 0.01 . 1 . . . . . . . . . 4891 1 298 . 1 1 52 52 ILE H H 1 8.663 0.01 . 1 . . . . . . . . . 4891 1 299 . 1 1 52 52 ILE HA H 1 5.327 0.01 . 1 . . . . . . . . . 4891 1 300 . 1 1 52 52 ILE HB H 1 1.642 0.01 . 1 . . . . . . . . . 4891 1 301 . 1 1 52 52 ILE HG12 H 1 1.470 0.01 . 2 . . . . . . . . . 4891 1 302 . 1 1 52 52 ILE HG13 H 1 1.200 0.01 . 2 . . . . . . . . . 4891 1 303 . 1 1 52 52 ILE HG21 H 1 0.930 0.01 . 1 . . . . . . . . . 4891 1 304 . 1 1 52 52 ILE HG22 H 1 0.930 0.01 . 1 . . . . . . . . . 4891 1 305 . 1 1 52 52 ILE HG23 H 1 0.930 0.01 . 1 . . . . . . . . . 4891 1 306 . 1 1 52 52 ILE HD11 H 1 0.695 0.01 . 1 . . . . . . . . . 4891 1 307 . 1 1 52 52 ILE HD12 H 1 0.695 0.01 . 1 . . . . . . . . . 4891 1 308 . 1 1 52 52 ILE HD13 H 1 0.695 0.01 . 1 . . . . . . . . . 4891 1 309 . 1 1 53 53 ASN H H 1 8.619 0.01 . 1 . . . . . . . . . 4891 1 310 . 1 1 53 53 ASN HA H 1 5.100 0.01 . 1 . . . . . . . . . 4891 1 311 . 1 1 53 53 ASN HB2 H 1 2.625 0.01 . 1 . . . . . . . . . 4891 1 312 . 1 1 53 53 ASN HB3 H 1 2.742 0.01 . 1 . . . . . . . . . 4891 1 313 . 1 1 54 54 CYS H H 1 9.175 0.01 . 1 . . . . . . . . . 4891 1 314 . 1 1 54 54 CYS HA H 1 5.915 0.01 . 1 . . . . . . . . . 4891 1 315 . 1 1 54 54 CYS HB2 H 1 3.550 0.01 . 1 . . . . . . . . . 4891 1 316 . 1 1 54 54 CYS HB3 H 1 3.159 0.01 . 1 . . . . . . . . . 4891 1 317 . 1 1 55 55 CYS H H 1 9.361 0.01 . 1 . . . . . . . . . 4891 1 318 . 1 1 55 55 CYS HA H 1 5.322 0.01 . 1 . . . . . . . . . 4891 1 319 . 1 1 55 55 CYS HB2 H 1 3.343 0.01 . 1 . . . . . . . . . 4891 1 320 . 1 1 55 55 CYS HB3 H 1 3.677 0.01 . 1 . . . . . . . . . 4891 1 321 . 1 1 56 56 THR H H 1 8.419 0.01 . 1 . . . . . . . . . 4891 1 322 . 1 1 56 56 THR HA H 1 5.120 0.01 . 1 . . . . . . . . . 4891 1 323 . 1 1 56 56 THR HB H 1 4.650 0.01 . 1 . . . . . . . . . 4891 1 324 . 1 1 56 56 THR HG21 H 1 1.205 0.01 . 1 . . . . . . . . . 4891 1 325 . 1 1 56 56 THR HG22 H 1 1.205 0.01 . 1 . . . . . . . . . 4891 1 326 . 1 1 56 56 THR HG23 H 1 1.205 0.01 . 1 . . . . . . . . . 4891 1 327 . 1 1 57 57 THR H H 1 7.462 0.01 . 1 . . . . . . . . . 4891 1 328 . 1 1 57 57 THR HA H 1 4.763 0.01 . 1 . . . . . . . . . 4891 1 329 . 1 1 57 57 THR HB H 1 4.282 0.01 . 1 . . . . . . . . . 4891 1 330 . 1 1 57 57 THR HG21 H 1 1.191 0.01 . 1 . . . . . . . . . 4891 1 331 . 1 1 57 57 THR HG22 H 1 1.191 0.01 . 1 . . . . . . . . . 4891 1 332 . 1 1 57 57 THR HG23 H 1 1.191 0.01 . 1 . . . . . . . . . 4891 1 333 . 1 1 58 58 ASP H H 1 8.172 0.01 . 1 . . . . . . . . . 4891 1 334 . 1 1 58 58 ASP HA H 1 4.694 0.01 . 1 . . . . . . . . . 4891 1 335 . 1 1 58 58 ASP HB2 H 1 2.472 0.01 . 1 . . . . . . . . . 4891 1 336 . 1 1 58 58 ASP HB3 H 1 2.399 0.01 . 1 . . . . . . . . . 4891 1 337 . 1 1 59 59 ARG H H 1 9.399 0.01 . 1 . . . . . . . . . 4891 1 338 . 1 1 59 59 ARG HA H 1 3.192 0.01 . 1 . . . . . . . . . 4891 1 339 . 1 1 59 59 ARG HB2 H 1 1.956 0.01 . 1 . . . . . . . . . 4891 1 340 . 1 1 59 59 ARG HB3 H 1 1.956 0.01 . 1 . . . . . . . . . 4891 1 341 . 1 1 59 59 ARG HG2 H 1 0.596 0.01 . 2 . . . . . . . . . 4891 1 342 . 1 1 59 59 ARG HG3 H 1 1.240 0.01 . 2 . . . . . . . . . 4891 1 343 . 1 1 59 59 ARG HD2 H 1 2.946 0.01 . 2 . . . . . . . . . 4891 1 344 . 1 1 59 59 ARG HD3 H 1 3.160 0.01 . 2 . . . . . . . . . 4891 1 345 . 1 1 59 59 ARG HE H 1 7.269 0.01 . 1 . . . . . . . . . 4891 1 346 . 1 1 60 60 CYS H H 1 7.810 0.01 . 1 . . . . . . . . . 4891 1 347 . 1 1 60 60 CYS HA H 1 4.468 0.01 . 1 . . . . . . . . . 4891 1 348 . 1 1 60 60 CYS HB2 H 1 3.799 0.01 . 1 . . . . . . . . . 4891 1 349 . 1 1 60 60 CYS HB3 H 1 3.368 0.01 . 1 . . . . . . . . . 4891 1 350 . 1 1 61 61 ASN H H 1 9.180 0.01 . 1 . . . . . . . . . 4891 1 351 . 1 1 61 61 ASN HA H 1 4.762 0.01 . 1 . . . . . . . . . 4891 1 352 . 1 1 61 61 ASN HB2 H 1 2.232 0.01 . 1 . . . . . . . . . 4891 1 353 . 1 1 61 61 ASN HB3 H 1 2.728 0.01 . 1 . . . . . . . . . 4891 1 354 . 1 1 61 61 ASN HD21 H 1 8.229 0.01 . 1 . . . . . . . . . 4891 1 355 . 1 1 61 61 ASN HD22 H 1 7.909 0.01 . 1 . . . . . . . . . 4891 1 356 . 1 1 62 62 ASN H H 1 7.545 0.01 . 1 . . . . . . . . . 4891 1 357 . 1 1 62 62 ASN HA H 1 3.988 0.01 . 1 . . . . . . . . . 4891 1 358 . 1 1 62 62 ASN HB2 H 1 2.469 0.01 . 2 . . . . . . . . . 4891 1 359 . 1 1 62 62 ASN HB3 H 1 2.572 0.01 . 2 . . . . . . . . . 4891 1 360 . 1 1 62 62 ASN HD21 H 1 7.350 0.01 . 1 . . . . . . . . . 4891 1 361 . 1 1 62 62 ASN HD22 H 1 6.482 0.01 . 1 . . . . . . . . . 4891 1 stop_ save_