data_5236 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5236 _Entry.Title ; 1H and 15N Chemical Shift Assignments for the tandem inactivation domain of Kv1.4 (RCK4(1-75)) ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-12-18 _Entry.Accession_date 2001-12-18 _Entry.Last_release_date 2003-04-30 _Entry.Original_release_date 2003-04-30 _Entry.Origination author _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 Ralph Wissmann . . . 5236 2 Wolfgang Bildl . . . 5236 3 Dominik Oliver . . . 5236 4 Peter Jonas . . . 5236 5 Detlef Bentrop . . . 5236 6 Bernd Fakler . . . 5236 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5236 coupling_constants 1 5236 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 397 5236 '15N chemical shifts' 76 5236 'coupling constants' 62 5236 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 . . 2003-04-30 2001-12-18 original author . 5236 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5236 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12590144 _Citation.Full_citation . _Citation.Title ; Solution Structure and Function of the "Tandem Inactivation Domain" of the Neuronal A-type Potassium Channel Kv1.4. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _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 16142 _Citation.Page_last 16150 _Citation.Year 2003 _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 Ralph Wissmann . . . 5236 1 2 Wolfgang Bildl . . . 5236 1 3 Dominik Oliver . . . 5236 1 4 M. Beyermann . . . 5236 1 5 H. Kalbitzer . R. . 5236 1 6 Detlef Bentrop . . . 5236 1 7 Bernd Fakler . . . 5236 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RCK4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RCK4 _Assembly.Entry_ID 5236 _Assembly.ID 1 _Assembly.Name RCK4 _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 free' _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 5236 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 RCK4(1-75) 1 $RCK4 . . . native . . . . . 5236 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 . PDB 1KN7 . . . . . . 5236 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID RCK4 system 5236 1 RCK4 abbreviation 5236 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; N-terminal tandem inactivation domain of the voltage-gated potassium channel Kv1.4 (RCK4). ; 5236 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RCK4 _Entity.Sf_category entity _Entity.Sf_framecode RCK4 _Entity.Entry_ID 5236 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RCK4 _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 ; GSTMEVAMVSAESSGCNSHM PYGYAAQARARERERLAHSR AAAAAAVAAATAAVEGTGGS GGGPHHHHQTRGAYSSHD ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 BMRB 19426 . kv14_pep61 . . . . . 78.21 63 100.00 100.00 4.83e-31 . . . . 5236 1 2 no PDB 1KN7 . "Solution Structure Of The Tandem Inactivation Domain (Residues 1-75) Of Potassium Channel Rck4 (Kv1.4)" . . . . . 100.00 78 100.00 100.00 2.06e-44 . . . . 5236 1 3 no DBJ BAC29309 . "unnamed protein product [Mus musculus]" . . . . . 96.15 654 100.00 100.00 1.67e-40 . . . . 5236 1 4 no EMBL CAA34133 . "unnamed protein product [Rattus rattus]" . . . . . 96.15 655 100.00 100.00 1.26e-40 . . . . 5236 1 5 no GB AAA41469 . "potassium channel protein [Rattus norvegicus]" . . . . . 96.15 654 98.67 98.67 4.31e-40 . . . . 5236 1 6 no GB AAB60668 . "voltage-gated potassium channel [Mus musculus]" . . . . . 96.15 654 100.00 100.00 1.56e-40 . . . . 5236 1 7 no GB AAI09015 . "Potassium voltage-gated channel, shaker-related subfamily, member 4 [Mus musculus]" . . . . . 96.15 654 100.00 100.00 1.67e-40 . . . . 5236 1 8 no GB EDL27774 . "potassium voltage-gated channel, shaker-related subfamily, member 4 [Mus musculus]" . . . . . 96.15 654 100.00 100.00 1.67e-40 . . . . 5236 1 9 no GB EDL79747 . "rCG27152 [Rattus norvegicus]" . . . . . 96.15 654 100.00 100.00 1.69e-40 . . . . 5236 1 10 no REF NP_037103 . "potassium voltage-gated channel subfamily A member 4 [Rattus norvegicus]" . . . . . 96.15 654 98.67 98.67 4.31e-40 . . . . 5236 1 11 no REF NP_067250 . "potassium voltage-gated channel subfamily A member 4 [Mus musculus]" . . . . . 96.15 654 100.00 100.00 1.67e-40 . . . . 5236 1 12 no REF XP_003497608 . "PREDICTED: potassium voltage-gated channel subfamily A member 4 [Cricetulus griseus]" . . . . . 96.15 654 97.33 97.33 2.61e-38 . . . . 5236 1 13 no REF XP_005064870 . "PREDICTED: potassium voltage-gated channel subfamily A member 4 [Mesocricetus auratus]" . . . . . 96.15 654 100.00 100.00 1.50e-40 . . . . 5236 1 14 no REF XP_005364106 . "PREDICTED: potassium voltage-gated channel subfamily A member 4 [Microtus ochrogaster]" . . . . . 96.15 654 100.00 100.00 1.43e-40 . . . . 5236 1 15 no SP P15385 . "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=RCK4; AltName: Full=RHK1; AltName: Full=RK3; " . . . . . 96.15 655 100.00 100.00 1.26e-40 . . . . 5236 1 16 no SP Q61423 . "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=Voltage-gated potassium channel subunit Kv1.4" . . . . . 96.15 654 100.00 100.00 1.67e-40 . . . . 5236 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RCK4 common 5236 1 Kv1.4 abbreviation 5236 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 . GLY . 5236 1 2 . SER . 5236 1 3 . THR . 5236 1 4 . MET . 5236 1 5 . GLU . 5236 1 6 . VAL . 5236 1 7 . ALA . 5236 1 8 . MET . 5236 1 9 . VAL . 5236 1 10 . SER . 5236 1 11 . ALA . 5236 1 12 . GLU . 5236 1 13 . SER . 5236 1 14 . SER . 5236 1 15 . GLY . 5236 1 16 . CYS . 5236 1 17 . ASN . 5236 1 18 . SER . 5236 1 19 . HIS . 5236 1 20 . MET . 5236 1 21 . PRO . 5236 1 22 . TYR . 5236 1 23 . GLY . 5236 1 24 . TYR . 5236 1 25 . ALA . 5236 1 26 . ALA . 5236 1 27 . GLN . 5236 1 28 . ALA . 5236 1 29 . ARG . 5236 1 30 . ALA . 5236 1 31 . ARG . 5236 1 32 . GLU . 5236 1 33 . ARG . 5236 1 34 . GLU . 5236 1 35 . ARG . 5236 1 36 . LEU . 5236 1 37 . ALA . 5236 1 38 . HIS . 5236 1 39 . SER . 5236 1 40 . ARG . 5236 1 41 . ALA . 5236 1 42 . ALA . 5236 1 43 . ALA . 5236 1 44 . ALA . 5236 1 45 . ALA . 5236 1 46 . ALA . 5236 1 47 . VAL . 5236 1 48 . ALA . 5236 1 49 . ALA . 5236 1 50 . ALA . 5236 1 51 . THR . 5236 1 52 . ALA . 5236 1 53 . ALA . 5236 1 54 . VAL . 5236 1 55 . GLU . 5236 1 56 . GLY . 5236 1 57 . THR . 5236 1 58 . GLY . 5236 1 59 . GLY . 5236 1 60 . SER . 5236 1 61 . GLY . 5236 1 62 . GLY . 5236 1 63 . GLY . 5236 1 64 . PRO . 5236 1 65 . HIS . 5236 1 66 . HIS . 5236 1 67 . HIS . 5236 1 68 . HIS . 5236 1 69 . GLN . 5236 1 70 . THR . 5236 1 71 . ARG . 5236 1 72 . GLY . 5236 1 73 . ALA . 5236 1 74 . TYR . 5236 1 75 . SER . 5236 1 76 . SER . 5236 1 77 . HIS . 5236 1 78 . ASP . 5236 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 . GLY 1 1 5236 1 . SER 2 2 5236 1 . THR 3 3 5236 1 . MET 4 4 5236 1 . GLU 5 5 5236 1 . VAL 6 6 5236 1 . ALA 7 7 5236 1 . MET 8 8 5236 1 . VAL 9 9 5236 1 . SER 10 10 5236 1 . ALA 11 11 5236 1 . GLU 12 12 5236 1 . SER 13 13 5236 1 . SER 14 14 5236 1 . GLY 15 15 5236 1 . CYS 16 16 5236 1 . ASN 17 17 5236 1 . SER 18 18 5236 1 . HIS 19 19 5236 1 . MET 20 20 5236 1 . PRO 21 21 5236 1 . TYR 22 22 5236 1 . GLY 23 23 5236 1 . TYR 24 24 5236 1 . ALA 25 25 5236 1 . ALA 26 26 5236 1 . GLN 27 27 5236 1 . ALA 28 28 5236 1 . ARG 29 29 5236 1 . ALA 30 30 5236 1 . ARG 31 31 5236 1 . GLU 32 32 5236 1 . ARG 33 33 5236 1 . GLU 34 34 5236 1 . ARG 35 35 5236 1 . LEU 36 36 5236 1 . ALA 37 37 5236 1 . HIS 38 38 5236 1 . SER 39 39 5236 1 . ARG 40 40 5236 1 . ALA 41 41 5236 1 . ALA 42 42 5236 1 . ALA 43 43 5236 1 . ALA 44 44 5236 1 . ALA 45 45 5236 1 . ALA 46 46 5236 1 . VAL 47 47 5236 1 . ALA 48 48 5236 1 . ALA 49 49 5236 1 . ALA 50 50 5236 1 . THR 51 51 5236 1 . ALA 52 52 5236 1 . ALA 53 53 5236 1 . VAL 54 54 5236 1 . GLU 55 55 5236 1 . GLY 56 56 5236 1 . THR 57 57 5236 1 . GLY 58 58 5236 1 . GLY 59 59 5236 1 . SER 60 60 5236 1 . GLY 61 61 5236 1 . GLY 62 62 5236 1 . GLY 63 63 5236 1 . PRO 64 64 5236 1 . HIS 65 65 5236 1 . HIS 66 66 5236 1 . HIS 67 67 5236 1 . HIS 68 68 5236 1 . GLN 69 69 5236 1 . THR 70 70 5236 1 . ARG 71 71 5236 1 . GLY 72 72 5236 1 . ALA 73 73 5236 1 . TYR 74 74 5236 1 . SER 75 75 5236 1 . SER 76 76 5236 1 . HIS 77 77 5236 1 . ASP 78 78 5236 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 5236 _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 $RCK4 . 10116 . . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . KCNA4 . . . . 5236 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 5236 _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 $RCK4 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET41a . . . . . . 5236 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5236 _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 RCK4 '[U-98% 15N]' . . 1 $RCK4 . . . 0.8 1.0 mM . . . . 5236 1 2 'sodium phosphate' . . . . . . . 50 . . mM . . . . 5236 1 3 DTT . . . . . . . 10 . . mM . . . . 5236 1 4 'pefablock SC' . . . . . . . 1 . . mM . . . . 5236 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5236 _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 4.4 0.2 n/a 5236 1 temperature 283 0.5 K 5236 1 'ionic strength' 0.05 . M 5236 1 stop_ 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 5236 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 5236 _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 Avance . 600 . . . 5236 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 5236 _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 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5236 1 2 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5236 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5236 1 4 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5236 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5236 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5236 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5236 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5236 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5236 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5236 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5236 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5236 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_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 $sample_1 . 5236 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER N N 15 116.0 0.1 . 1 . . . . . . . . 5236 1 2 . 1 1 2 2 SER H H 1 8.81 0.02 . 1 . . . . . . . . 5236 1 3 . 1 1 2 2 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . 5236 1 4 . 1 1 2 2 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . 5236 1 5 . 1 1 3 3 THR N N 15 116.7 0.1 . 1 . . . . . . . . 5236 1 6 . 1 1 3 3 THR H H 1 8.48 0.02 . 1 . . . . . . . . 5236 1 7 . 1 1 3 3 THR HA H 1 4.38 0.02 . 1 . . . . . . . . 5236 1 8 . 1 1 3 3 THR HB H 1 4.24 0.02 . 1 . . . . . . . . 5236 1 9 . 1 1 3 3 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 5236 1 10 . 1 1 3 3 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 5236 1 11 . 1 1 3 3 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 5236 1 12 . 1 1 4 4 MET N N 15 123.1 0.1 . 1 . . . . . . . . 5236 1 13 . 1 1 4 4 MET H H 1 8.53 0.02 . 1 . . . . . . . . 5236 1 14 . 1 1 4 4 MET HA H 1 4.50 0.02 . 1 . . . . . . . . 5236 1 15 . 1 1 4 4 MET HB2 H 1 2.06 0.02 . 2 . . . . . . . . 5236 1 16 . 1 1 4 4 MET HB3 H 1 1.96 0.02 . 2 . . . . . . . . 5236 1 17 . 1 1 4 4 MET HG2 H 1 2.56 0.02 . 1 . . . . . . . . 5236 1 18 . 1 1 4 4 MET HG3 H 1 2.56 0.02 . 1 . . . . . . . . 5236 1 19 . 1 1 5 5 GLU N N 15 123.1 0.1 . 1 . . . . . . . . 5236 1 20 . 1 1 5 5 GLU H H 1 8.48 0.02 . 1 . . . . . . . . 5236 1 21 . 1 1 5 5 GLU HA H 1 4.35 0.02 . 1 . . . . . . . . 5236 1 22 . 1 1 5 5 GLU HB2 H 1 2.03 0.02 . 2 . . . . . . . . 5236 1 23 . 1 1 5 5 GLU HB3 H 1 1.94 0.02 . 2 . . . . . . . . 5236 1 24 . 1 1 5 5 GLU HG2 H 1 2.35 0.02 . 1 . . . . . . . . 5236 1 25 . 1 1 5 5 GLU HG3 H 1 2.35 0.02 . 1 . . . . . . . . 5236 1 26 . 1 1 6 6 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 5236 1 27 . 1 1 6 6 VAL H H 1 8.31 0.02 . 1 . . . . . . . . 5236 1 28 . 1 1 6 6 VAL HA H 1 4.05 0.02 . 1 . . . . . . . . 5236 1 29 . 1 1 6 6 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 5236 1 30 . 1 1 6 6 VAL HG11 H 1 0.94 0.02 . 2 . . . . . . . . 5236 1 31 . 1 1 6 6 VAL HG12 H 1 0.94 0.02 . 2 . . . . . . . . 5236 1 32 . 1 1 6 6 VAL HG13 H 1 0.94 0.02 . 2 . . . . . . . . 5236 1 33 . 1 1 6 6 VAL HG21 H 1 0.79 0.02 . 2 . . . . . . . . 5236 1 34 . 1 1 6 6 VAL HG22 H 1 0.79 0.02 . 2 . . . . . . . . 5236 1 35 . 1 1 6 6 VAL HG23 H 1 0.79 0.02 . 2 . . . . . . . . 5236 1 36 . 1 1 7 7 ALA N N 15 128.0 0.1 . 1 . . . . . . . . 5236 1 37 . 1 1 7 7 ALA H H 1 8.47 0.02 . 1 . . . . . . . . 5236 1 38 . 1 1 7 7 ALA HA H 1 4.31 0.02 . 1 . . . . . . . . 5236 1 39 . 1 1 7 7 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 5236 1 40 . 1 1 7 7 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 5236 1 41 . 1 1 7 7 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 5236 1 42 . 1 1 8 8 MET N N 15 120.7 0.1 . 1 . . . . . . . . 5236 1 43 . 1 1 8 8 MET H H 1 8.44 0.02 . 1 . . . . . . . . 5236 1 44 . 1 1 8 8 MET HA H 1 4.46 0.02 . 1 . . . . . . . . 5236 1 45 . 1 1 8 8 MET HB2 H 1 2.06 0.02 . 2 . . . . . . . . 5236 1 46 . 1 1 8 8 MET HB3 H 1 1.99 0.02 . 2 . . . . . . . . 5236 1 47 . 1 1 8 8 MET HG2 H 1 2.62 0.02 . 2 . . . . . . . . 5236 1 48 . 1 1 8 8 MET HG3 H 1 2.55 0.02 . 2 . . . . . . . . 5236 1 49 . 1 1 9 9 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 5236 1 50 . 1 1 9 9 VAL H H 1 8.29 0.02 . 1 . . . . . . . . 5236 1 51 . 1 1 9 9 VAL HA H 1 4.13 0.02 . 1 . . . . . . . . 5236 1 52 . 1 1 9 9 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . 5236 1 53 . 1 1 9 9 VAL HG11 H 1 0.94 0.02 . 1 . . . . . . . . 5236 1 54 . 1 1 9 9 VAL HG12 H 1 0.94 0.02 . 1 . . . . . . . . 5236 1 55 . 1 1 9 9 VAL HG13 H 1 0.94 0.02 . 1 . . . . . . . . 5236 1 56 . 1 1 9 9 VAL HG21 H 1 0.94 0.02 . 1 . . . . . . . . 5236 1 57 . 1 1 9 9 VAL HG22 H 1 0.94 0.02 . 1 . . . . . . . . 5236 1 58 . 1 1 9 9 VAL HG23 H 1 0.94 0.02 . 1 . . . . . . . . 5236 1 59 . 1 1 10 10 SER N N 15 119.9 0.1 . 1 . . . . . . . . 5236 1 60 . 1 1 10 10 SER H H 1 8.52 0.02 . 1 . . . . . . . . 5236 1 61 . 1 1 10 10 SER HA H 1 4.44 0.02 . 1 . . . . . . . . 5236 1 62 . 1 1 10 10 SER HB2 H 1 3.89 0.02 . 1 . . . . . . . . 5236 1 63 . 1 1 10 10 SER HB3 H 1 3.89 0.02 . 1 . . . . . . . . 5236 1 64 . 1 1 11 11 ALA N N 15 126.7 0.1 . 1 . . . . . . . . 5236 1 65 . 1 1 11 11 ALA H H 1 8.56 0.02 . 1 . . . . . . . . 5236 1 66 . 1 1 11 11 ALA HA H 1 4.33 0.02 . 1 . . . . . . . . 5236 1 67 . 1 1 11 11 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 68 . 1 1 11 11 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 69 . 1 1 11 11 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 70 . 1 1 12 12 GLU N N 15 119.4 0.1 . 1 . . . . . . . . 5236 1 71 . 1 1 12 12 GLU H H 1 8.43 0.02 . 1 . . . . . . . . 5236 1 72 . 1 1 12 12 GLU HA H 1 4.33 0.02 . 1 . . . . . . . . 5236 1 73 . 1 1 12 12 GLU HB2 H 1 2.11 0.02 . 2 . . . . . . . . 5236 1 74 . 1 1 12 12 GLU HB3 H 1 1.99 0.02 . 2 . . . . . . . . 5236 1 75 . 1 1 12 12 GLU HG2 H 1 2.41 0.02 . 1 . . . . . . . . 5236 1 76 . 1 1 12 12 GLU HG3 H 1 2.41 0.02 . 1 . . . . . . . . 5236 1 77 . 1 1 13 13 SER N N 15 116.7 0.1 . 1 . . . . . . . . 5236 1 78 . 1 1 13 13 SER H H 1 8.37 0.02 . 1 . . . . . . . . 5236 1 79 . 1 1 13 13 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 5236 1 80 . 1 1 13 13 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . 5236 1 81 . 1 1 13 13 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . 5236 1 82 . 1 1 14 14 SER N N 15 117.9 0.1 . 1 . . . . . . . . 5236 1 83 . 1 1 14 14 SER H H 1 8.44 0.02 . 1 . . . . . . . . 5236 1 84 . 1 1 14 14 SER HA H 1 4.48 0.02 . 1 . . . . . . . . 5236 1 85 . 1 1 14 14 SER HB2 H 1 3.96 0.02 . 1 . . . . . . . . 5236 1 86 . 1 1 14 14 SER HB3 H 1 3.96 0.02 . 1 . . . . . . . . 5236 1 87 . 1 1 15 15 GLY N N 15 110.7 0.1 . 1 . . . . . . . . 5236 1 88 . 1 1 15 15 GLY H H 1 8.51 0.02 . 1 . . . . . . . . 5236 1 89 . 1 1 15 15 GLY HA2 H 1 4.02 0.02 . 1 . . . . . . . . 5236 1 90 . 1 1 15 15 GLY HA3 H 1 4.02 0.02 . 1 . . . . . . . . 5236 1 91 . 1 1 16 16 CYS N N 15 119.0 0.1 . 1 . . . . . . . . 5236 1 92 . 1 1 16 16 CYS H H 1 8.31 0.02 . 1 . . . . . . . . 5236 1 93 . 1 1 16 16 CYS HA H 1 4.49 0.02 . 1 . . . . . . . . 5236 1 94 . 1 1 16 16 CYS HB2 H 1 2.93 0.02 . 1 . . . . . . . . 5236 1 95 . 1 1 16 16 CYS HB3 H 1 2.93 0.02 . 1 . . . . . . . . 5236 1 96 . 1 1 17 17 ASN N N 15 121.4 0.1 . 1 . . . . . . . . 5236 1 97 . 1 1 17 17 ASN H H 1 8.63 0.02 . 1 . . . . . . . . 5236 1 98 . 1 1 17 17 ASN HA H 1 4.76 0.02 . 1 . . . . . . . . 5236 1 99 . 1 1 17 17 ASN HB2 H 1 2.91 0.02 . 2 . . . . . . . . 5236 1 100 . 1 1 17 17 ASN HB3 H 1 2.79 0.02 . 2 . . . . . . . . 5236 1 101 . 1 1 17 17 ASN ND2 N 15 113.4 0.1 . 1 . . . . . . . . 5236 1 102 . 1 1 17 17 ASN HD21 H 1 7.70 0.02 . 2 . . . . . . . . 5236 1 103 . 1 1 17 17 ASN HD22 H 1 7.02 0.02 . 2 . . . . . . . . 5236 1 104 . 1 1 18 18 SER N N 15 116.4 0.1 . 1 . . . . . . . . 5236 1 105 . 1 1 18 18 SER H H 1 8.27 0.02 . 1 . . . . . . . . 5236 1 106 . 1 1 18 18 SER HA H 1 4.34 0.02 . 1 . . . . . . . . 5236 1 107 . 1 1 18 18 SER HB2 H 1 3.81 0.02 . 1 . . . . . . . . 5236 1 108 . 1 1 18 18 SER HB3 H 1 3.81 0.02 . 1 . . . . . . . . 5236 1 109 . 1 1 19 19 HIS N N 15 119.7 0.1 . 1 . . . . . . . . 5236 1 110 . 1 1 19 19 HIS H H 1 8.57 0.02 . 1 . . . . . . . . 5236 1 111 . 1 1 19 19 HIS HA H 1 4.72 0.02 . 1 . . . . . . . . 5236 1 112 . 1 1 19 19 HIS HB2 H 1 3.32 0.02 . 2 . . . . . . . . 5236 1 113 . 1 1 19 19 HIS HB3 H 1 3.17 0.02 . 2 . . . . . . . . 5236 1 114 . 1 1 20 20 MET N N 15 122.2 0.1 . 1 . . . . . . . . 5236 1 115 . 1 1 20 20 MET H H 1 8.33 0.02 . 1 . . . . . . . . 5236 1 116 . 1 1 20 20 MET HA H 1 4.76 0.02 . 1 . . . . . . . . 5236 1 117 . 1 1 20 20 MET HB2 H 1 1.90 0.02 . 1 . . . . . . . . 5236 1 118 . 1 1 20 20 MET HB3 H 1 1.90 0.02 . 1 . . . . . . . . 5236 1 119 . 1 1 20 20 MET HG2 H 1 2.49 0.02 . 1 . . . . . . . . 5236 1 120 . 1 1 20 20 MET HG3 H 1 2.49 0.02 . 1 . . . . . . . . 5236 1 121 . 1 1 21 21 PRO HA H 1 4.39 0.02 . 1 . . . . . . . . 5236 1 122 . 1 1 21 21 PRO HB2 H 1 2.28 0.02 . 2 . . . . . . . . 5236 1 123 . 1 1 21 21 PRO HB3 H 1 1.99 0.02 . 2 . . . . . . . . 5236 1 124 . 1 1 21 21 PRO HG2 H 1 1.83 0.02 . 1 . . . . . . . . 5236 1 125 . 1 1 21 21 PRO HG3 H 1 1.83 0.02 . 1 . . . . . . . . 5236 1 126 . 1 1 22 22 TYR N N 15 121.4 0.1 . 1 . . . . . . . . 5236 1 127 . 1 1 22 22 TYR H H 1 8.53 0.02 . 1 . . . . . . . . 5236 1 128 . 1 1 22 22 TYR HA H 1 4.48 0.02 . 1 . . . . . . . . 5236 1 129 . 1 1 22 22 TYR HB2 H 1 3.03 0.02 . 1 . . . . . . . . 5236 1 130 . 1 1 22 22 TYR HB3 H 1 3.03 0.02 . 1 . . . . . . . . 5236 1 131 . 1 1 22 22 TYR HD1 H 1 7.14 0.02 . 1 . . . . . . . . 5236 1 132 . 1 1 22 22 TYR HD2 H 1 7.14 0.02 . 1 . . . . . . . . 5236 1 133 . 1 1 23 23 GLY N N 15 111.9 0.1 . 1 . . . . . . . . 5236 1 134 . 1 1 23 23 GLY H H 1 8.48 0.02 . 1 . . . . . . . . 5236 1 135 . 1 1 23 23 GLY HA2 H 1 3.97 0.02 . 2 . . . . . . . . 5236 1 136 . 1 1 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 5236 1 137 . 1 1 24 24 TYR N N 15 121.1 0.1 . 1 . . . . . . . . 5236 1 138 . 1 1 24 24 TYR H H 1 8.10 0.02 . 1 . . . . . . . . 5236 1 139 . 1 1 24 24 TYR HA H 1 4.26 0.02 . 1 . . . . . . . . 5236 1 140 . 1 1 24 24 TYR HB2 H 1 3.07 0.02 . 1 . . . . . . . . 5236 1 141 . 1 1 24 24 TYR HB3 H 1 3.07 0.02 . 1 . . . . . . . . 5236 1 142 . 1 1 24 24 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5236 1 143 . 1 1 24 24 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 5236 1 144 . 1 1 24 24 TYR HE1 H 1 6.80 0.02 . 1 . . . . . . . . 5236 1 145 . 1 1 24 24 TYR HE2 H 1 6.80 0.02 . 1 . . . . . . . . 5236 1 146 . 1 1 25 25 ALA N N 15 124.1 0.1 . 1 . . . . . . . . 5236 1 147 . 1 1 25 25 ALA H H 1 8.53 0.02 . 1 . . . . . . . . 5236 1 148 . 1 1 25 25 ALA HA H 1 4.13 0.02 . 1 . . . . . . . . 5236 1 149 . 1 1 25 25 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 150 . 1 1 25 25 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 151 . 1 1 25 25 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 152 . 1 1 26 26 ALA N N 15 121.8 0.1 . 1 . . . . . . . . 5236 1 153 . 1 1 26 26 ALA H H 1 8.22 0.02 . 1 . . . . . . . . 5236 1 154 . 1 1 26 26 ALA HA H 1 4.09 0.02 . 1 . . . . . . . . 5236 1 155 . 1 1 26 26 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 156 . 1 1 26 26 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 157 . 1 1 26 26 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 158 . 1 1 27 27 GLN N N 15 119.4 0.1 . 1 . . . . . . . . 5236 1 159 . 1 1 27 27 GLN H H 1 8.15 0.02 . 1 . . . . . . . . 5236 1 160 . 1 1 27 27 GLN HA H 1 4.15 0.02 . 1 . . . . . . . . 5236 1 161 . 1 1 27 27 GLN HB2 H 1 2.08 0.02 . 1 . . . . . . . . 5236 1 162 . 1 1 27 27 GLN HB3 H 1 2.08 0.02 . 1 . . . . . . . . 5236 1 163 . 1 1 27 27 GLN HG2 H 1 2.46 0.02 . 2 . . . . . . . . 5236 1 164 . 1 1 27 27 GLN HG3 H 1 2.36 0.02 . 2 . . . . . . . . 5236 1 165 . 1 1 27 27 GLN NE2 N 15 112.2 0.1 . 1 . . . . . . . . 5236 1 166 . 1 1 27 27 GLN HE21 H 1 7.51 0.02 . 2 . . . . . . . . 5236 1 167 . 1 1 27 27 GLN HE22 H 1 6.95 0.02 . 2 . . . . . . . . 5236 1 168 . 1 1 28 28 ALA N N 15 123.7 0.1 . 1 . . . . . . . . 5236 1 169 . 1 1 28 28 ALA H H 1 8.21 0.02 . 1 . . . . . . . . 5236 1 170 . 1 1 28 28 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 5236 1 171 . 1 1 28 28 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 5236 1 172 . 1 1 28 28 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 5236 1 173 . 1 1 28 28 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 5236 1 174 . 1 1 29 29 ARG N N 15 119.2 0.1 . 1 . . . . . . . . 5236 1 175 . 1 1 29 29 ARG H H 1 8.16 0.02 . 1 . . . . . . . . 5236 1 176 . 1 1 29 29 ARG HA H 1 4.13 0.02 . 1 . . . . . . . . 5236 1 177 . 1 1 29 29 ARG HB2 H 1 1.95 0.02 . 2 . . . . . . . . 5236 1 178 . 1 1 29 29 ARG HB3 H 1 1.82 0.02 . 2 . . . . . . . . 5236 1 179 . 1 1 29 29 ARG HG2 H 1 1.61 0.02 . 1 . . . . . . . . 5236 1 180 . 1 1 29 29 ARG HG3 H 1 1.61 0.02 . 1 . . . . . . . . 5236 1 181 . 1 1 30 30 ALA N N 15 123.1 0.1 . 1 . . . . . . . . 5236 1 182 . 1 1 30 30 ALA H H 1 7.99 0.02 . 1 . . . . . . . . 5236 1 183 . 1 1 30 30 ALA HA H 1 4.14 0.02 . 1 . . . . . . . . 5236 1 184 . 1 1 30 30 ALA HB1 H 1 1.52 0.02 . 1 . . . . . . . . 5236 1 185 . 1 1 30 30 ALA HB2 H 1 1.52 0.02 . 1 . . . . . . . . 5236 1 186 . 1 1 30 30 ALA HB3 H 1 1.52 0.02 . 1 . . . . . . . . 5236 1 187 . 1 1 31 31 ARG N N 15 119.0 0.1 . 1 . . . . . . . . 5236 1 188 . 1 1 31 31 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 5236 1 189 . 1 1 31 31 ARG HA H 1 4.14 0.02 . 1 . . . . . . . . 5236 1 190 . 1 1 31 31 ARG HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5236 1 191 . 1 1 31 31 ARG HB3 H 1 1.83 0.02 . 2 . . . . . . . . 5236 1 192 . 1 1 31 31 ARG HG2 H 1 1.66 0.02 . 1 . . . . . . . . 5236 1 193 . 1 1 31 31 ARG HG3 H 1 1.66 0.02 . 1 . . . . . . . . 5236 1 194 . 1 1 31 31 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . 5236 1 195 . 1 1 31 31 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . 5236 1 196 . 1 1 32 32 GLU N N 15 121.1 0.1 . 1 . . . . . . . . 5236 1 197 . 1 1 32 32 GLU H H 1 8.04 0.02 . 1 . . . . . . . . 5236 1 198 . 1 1 32 32 GLU HA H 1 4.28 0.02 . 1 . . . . . . . . 5236 1 199 . 1 1 32 32 GLU HB2 H 1 2.13 0.02 . 1 . . . . . . . . 5236 1 200 . 1 1 32 32 GLU HB3 H 1 2.13 0.02 . 1 . . . . . . . . 5236 1 201 . 1 1 32 32 GLU HG2 H 1 2.37 0.02 . 1 . . . . . . . . 5236 1 202 . 1 1 32 32 GLU HG3 H 1 2.37 0.02 . 1 . . . . . . . . 5236 1 203 . 1 1 33 33 ARG N N 15 121.8 0.1 . 1 . . . . . . . . 5236 1 204 . 1 1 33 33 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 5236 1 205 . 1 1 33 33 ARG HA H 1 4.09 0.02 . 1 . . . . . . . . 5236 1 206 . 1 1 33 33 ARG HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5236 1 207 . 1 1 33 33 ARG HB3 H 1 1.79 0.02 . 2 . . . . . . . . 5236 1 208 . 1 1 33 33 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 5236 1 209 . 1 1 33 33 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . 5236 1 210 . 1 1 34 34 GLU N N 15 120.1 0.1 . 1 . . . . . . . . 5236 1 211 . 1 1 34 34 GLU H H 1 8.09 0.02 . 1 . . . . . . . . 5236 1 212 . 1 1 34 34 GLU HA H 1 4.16 0.02 . 1 . . . . . . . . 5236 1 213 . 1 1 34 34 GLU HB2 H 1 2.14 0.02 . 1 . . . . . . . . 5236 1 214 . 1 1 34 34 GLU HB3 H 1 2.14 0.02 . 1 . . . . . . . . 5236 1 215 . 1 1 34 34 GLU HG2 H 1 2.42 0.02 . 1 . . . . . . . . 5236 1 216 . 1 1 34 34 GLU HG3 H 1 2.42 0.02 . 1 . . . . . . . . 5236 1 217 . 1 1 35 35 ARG N N 15 120.1 0.1 . 1 . . . . . . . . 5236 1 218 . 1 1 35 35 ARG H H 1 8.18 0.02 . 1 . . . . . . . . 5236 1 219 . 1 1 35 35 ARG HA H 1 4.09 0.02 . 1 . . . . . . . . 5236 1 220 . 1 1 35 35 ARG HB2 H 1 1.98 0.02 . 2 . . . . . . . . 5236 1 221 . 1 1 35 35 ARG HB3 H 1 1.82 0.02 . 2 . . . . . . . . 5236 1 222 . 1 1 35 35 ARG HG2 H 1 1.64 0.02 . 2 . . . . . . . . 5236 1 223 . 1 1 35 35 ARG HG3 H 1 1.49 0.02 . 2 . . . . . . . . 5236 1 224 . 1 1 35 35 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . 5236 1 225 . 1 1 35 35 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . 5236 1 226 . 1 1 36 36 LEU N N 15 121.1 0.1 . 1 . . . . . . . . 5236 1 227 . 1 1 36 36 LEU H H 1 8.24 0.02 . 1 . . . . . . . . 5236 1 228 . 1 1 36 36 LEU HA H 1 4.20 0.02 . 1 . . . . . . . . 5236 1 229 . 1 1 36 36 LEU HB2 H 1 1.79 0.02 . 2 . . . . . . . . 5236 1 230 . 1 1 36 36 LEU HB3 H 1 1.64 0.02 . 2 . . . . . . . . 5236 1 231 . 1 1 36 36 LEU HG H 1 1.49 0.02 . 1 . . . . . . . . 5236 1 232 . 1 1 36 36 LEU HD11 H 1 0.93 0.02 . 1 . . . . . . . . 5236 1 233 . 1 1 36 36 LEU HD12 H 1 0.93 0.02 . 1 . . . . . . . . 5236 1 234 . 1 1 36 36 LEU HD13 H 1 0.93 0.02 . 1 . . . . . . . . 5236 1 235 . 1 1 36 36 LEU HD21 H 1 0.93 0.02 . 1 . . . . . . . . 5236 1 236 . 1 1 36 36 LEU HD22 H 1 0.93 0.02 . 1 . . . . . . . . 5236 1 237 . 1 1 36 36 LEU HD23 H 1 0.93 0.02 . 1 . . . . . . . . 5236 1 238 . 1 1 37 37 ALA N N 15 122.4 0.1 . 1 . . . . . . . . 5236 1 239 . 1 1 37 37 ALA H H 1 8.07 0.02 . 1 . . . . . . . . 5236 1 240 . 1 1 37 37 ALA HA H 1 4.17 0.02 . 1 . . . . . . . . 5236 1 241 . 1 1 37 37 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . 5236 1 242 . 1 1 37 37 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . 5236 1 243 . 1 1 37 37 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . 5236 1 244 . 1 1 38 38 HIS N N 15 117.1 0.1 . 1 . . . . . . . . 5236 1 245 . 1 1 38 38 HIS H H 1 8.40 0.02 . 1 . . . . . . . . 5236 1 246 . 1 1 38 38 HIS HA H 1 4.60 0.02 . 1 . . . . . . . . 5236 1 247 . 1 1 38 38 HIS HB2 H 1 3.39 0.02 . 1 . . . . . . . . 5236 1 248 . 1 1 38 38 HIS HB3 H 1 3.39 0.02 . 1 . . . . . . . . 5236 1 249 . 1 1 39 39 SER N N 15 116.9 0.1 . 1 . . . . . . . . 5236 1 250 . 1 1 39 39 SER H H 1 8.43 0.02 . 1 . . . . . . . . 5236 1 251 . 1 1 39 39 SER HA H 1 4.38 0.02 . 1 . . . . . . . . 5236 1 252 . 1 1 39 39 SER HB2 H 1 4.05 0.02 . 1 . . . . . . . . 5236 1 253 . 1 1 39 39 SER HB3 H 1 4.05 0.02 . 1 . . . . . . . . 5236 1 254 . 1 1 40 40 ARG N N 15 123.5 0.1 . 1 . . . . . . . . 5236 1 255 . 1 1 40 40 ARG H H 1 8.49 0.02 . 1 . . . . . . . . 5236 1 256 . 1 1 40 40 ARG HA H 1 4.24 0.02 . 1 . . . . . . . . 5236 1 257 . 1 1 40 40 ARG HB2 H 1 1.92 0.02 . 2 . . . . . . . . 5236 1 258 . 1 1 40 40 ARG HB3 H 1 1.83 0.02 . 2 . . . . . . . . 5236 1 259 . 1 1 40 40 ARG HG2 H 1 1.66 0.02 . 1 . . . . . . . . 5236 1 260 . 1 1 40 40 ARG HG3 H 1 1.66 0.02 . 1 . . . . . . . . 5236 1 261 . 1 1 41 41 ALA N N 15 123.9 0.1 . 1 . . . . . . . . 5236 1 262 . 1 1 41 41 ALA H H 1 8.18 0.02 . 1 . . . . . . . . 5236 1 263 . 1 1 41 41 ALA HA H 1 4.26 0.02 . 1 . . . . . . . . 5236 1 264 . 1 1 41 41 ALA HB1 H 1 1.48 0.02 . 1 . . . . . . . . 5236 1 265 . 1 1 41 41 ALA HB2 H 1 1.48 0.02 . 1 . . . . . . . . 5236 1 266 . 1 1 41 41 ALA HB3 H 1 1.48 0.02 . 1 . . . . . . . . 5236 1 267 . 1 1 42 42 ALA N N 15 122.8 0.1 . 1 . . . . . . . . 5236 1 268 . 1 1 42 42 ALA H H 1 8.20 0.02 . 1 . . . . . . . . 5236 1 269 . 1 1 42 42 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 5236 1 270 . 1 1 42 42 ALA HB1 H 1 1.46 0.02 . 1 . . . . . . . . 5236 1 271 . 1 1 42 42 ALA HB2 H 1 1.46 0.02 . 1 . . . . . . . . 5236 1 272 . 1 1 42 42 ALA HB3 H 1 1.46 0.02 . 1 . . . . . . . . 5236 1 273 . 1 1 43 43 ALA N N 15 123.1 0.1 . 1 . . . . . . . . 5236 1 274 . 1 1 43 43 ALA H H 1 8.28 0.02 . 1 . . . . . . . . 5236 1 275 . 1 1 43 43 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5236 1 276 . 1 1 43 43 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . 5236 1 277 . 1 1 43 43 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . 5236 1 278 . 1 1 43 43 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . 5236 1 279 . 1 1 44 44 ALA N N 15 122.8 0.1 . 1 . . . . . . . . 5236 1 280 . 1 1 44 44 ALA H H 1 8.18 0.02 . 1 . . . . . . . . 5236 1 281 . 1 1 44 44 ALA HA H 1 4.26 0.02 . 1 . . . . . . . . 5236 1 282 . 1 1 44 44 ALA HB1 H 1 1.43 0.02 . 1 . . . . . . . . 5236 1 283 . 1 1 44 44 ALA HB2 H 1 1.43 0.02 . 1 . . . . . . . . 5236 1 284 . 1 1 44 44 ALA HB3 H 1 1.43 0.02 . 1 . . . . . . . . 5236 1 285 . 1 1 45 45 ALA H H 1 8.19 0.02 . 1 . . . . . . . . 5236 1 286 . 1 1 46 46 ALA N N 15 122.8 0.1 . 1 . . . . . . . . 5236 1 287 . 1 1 46 46 ALA H H 1 8.03 0.02 . 1 . . . . . . . . 5236 1 288 . 1 1 46 46 ALA HA H 1 4.26 0.02 . 1 . . . . . . . . 5236 1 289 . 1 1 46 46 ALA HB1 H 1 1.49 0.02 . 1 . . . . . . . . 5236 1 290 . 1 1 46 46 ALA HB2 H 1 1.49 0.02 . 1 . . . . . . . . 5236 1 291 . 1 1 46 46 ALA HB3 H 1 1.49 0.02 . 1 . . . . . . . . 5236 1 292 . 1 1 47 47 VAL N N 15 120.1 0.1 . 1 . . . . . . . . 5236 1 293 . 1 1 47 47 VAL H H 1 7.96 0.02 . 1 . . . . . . . . 5236 1 294 . 1 1 47 47 VAL HA H 1 3.95 0.02 . 1 . . . . . . . . 5236 1 295 . 1 1 47 47 VAL HB H 1 2.13 0.02 . 1 . . . . . . . . 5236 1 296 . 1 1 47 47 VAL HG11 H 1 1.07 0.02 . 2 . . . . . . . . 5236 1 297 . 1 1 47 47 VAL HG12 H 1 1.07 0.02 . 2 . . . . . . . . 5236 1 298 . 1 1 47 47 VAL HG13 H 1 1.07 0.02 . 2 . . . . . . . . 5236 1 299 . 1 1 47 47 VAL HG21 H 1 0.96 0.02 . 2 . . . . . . . . 5236 1 300 . 1 1 47 47 VAL HG22 H 1 0.96 0.02 . 2 . . . . . . . . 5236 1 301 . 1 1 47 47 VAL HG23 H 1 0.96 0.02 . 2 . . . . . . . . 5236 1 302 . 1 1 48 48 ALA N N 15 125.6 0.1 . 1 . . . . . . . . 5236 1 303 . 1 1 48 48 ALA H H 1 8.17 0.02 . 1 . . . . . . . . 5236 1 304 . 1 1 48 48 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5236 1 305 . 1 1 48 48 ALA HB1 H 1 1.46 0.02 . 1 . . . . . . . . 5236 1 306 . 1 1 48 48 ALA HB2 H 1 1.46 0.02 . 1 . . . . . . . . 5236 1 307 . 1 1 48 48 ALA HB3 H 1 1.46 0.02 . 1 . . . . . . . . 5236 1 308 . 1 1 49 49 ALA N N 15 122.0 0.1 . 1 . . . . . . . . 5236 1 309 . 1 1 49 49 ALA H H 1 8.10 0.02 . 1 . . . . . . . . 5236 1 310 . 1 1 49 49 ALA HA H 1 4.24 0.02 . 1 . . . . . . . . 5236 1 311 . 1 1 49 49 ALA HB1 H 1 1.49 0.02 . 1 . . . . . . . . 5236 1 312 . 1 1 49 49 ALA HB2 H 1 1.49 0.02 . 1 . . . . . . . . 5236 1 313 . 1 1 49 49 ALA HB3 H 1 1.49 0.02 . 1 . . . . . . . . 5236 1 314 . 1 1 50 50 ALA N N 15 122.8 0.1 . 1 . . . . . . . . 5236 1 315 . 1 1 50 50 ALA H H 1 8.12 0.02 . 1 . . . . . . . . 5236 1 316 . 1 1 50 50 ALA HA H 1 4.29 0.02 . 1 . . . . . . . . 5236 1 317 . 1 1 50 50 ALA HB1 H 1 1.48 0.02 . 1 . . . . . . . . 5236 1 318 . 1 1 50 50 ALA HB2 H 1 1.48 0.02 . 1 . . . . . . . . 5236 1 319 . 1 1 50 50 ALA HB3 H 1 1.48 0.02 . 1 . . . . . . . . 5236 1 320 . 1 1 51 51 THR N N 15 113.9 0.1 . 1 . . . . . . . . 5236 1 321 . 1 1 51 51 THR H H 1 8.13 0.02 . 1 . . . . . . . . 5236 1 322 . 1 1 51 51 THR HA H 1 4.24 0.02 . 1 . . . . . . . . 5236 1 323 . 1 1 51 51 THR HG21 H 1 1.24 0.02 . 1 . . . . . . . . 5236 1 324 . 1 1 51 51 THR HG22 H 1 1.24 0.02 . 1 . . . . . . . . 5236 1 325 . 1 1 51 51 THR HG23 H 1 1.24 0.02 . 1 . . . . . . . . 5236 1 326 . 1 1 52 52 ALA N N 15 125.8 0.1 . 1 . . . . . . . . 5236 1 327 . 1 1 52 52 ALA H H 1 8.14 0.02 . 1 . . . . . . . . 5236 1 328 . 1 1 52 52 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 5236 1 329 . 1 1 52 52 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 330 . 1 1 52 52 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 331 . 1 1 52 52 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5236 1 332 . 1 1 53 53 ALA N N 15 122.6 0.1 . 1 . . . . . . . . 5236 1 333 . 1 1 53 53 ALA H H 1 8.17 0.02 . 1 . . . . . . . . 5236 1 334 . 1 1 53 53 ALA HA H 1 4.26 0.02 . 1 . . . . . . . . 5236 1 335 . 1 1 53 53 ALA HB1 H 1 1.44 0.02 . 1 . . . . . . . . 5236 1 336 . 1 1 53 53 ALA HB2 H 1 1.44 0.02 . 1 . . . . . . . . 5236 1 337 . 1 1 53 53 ALA HB3 H 1 1.44 0.02 . 1 . . . . . . . . 5236 1 338 . 1 1 54 54 VAL N N 15 119.0 0.1 . 1 . . . . . . . . 5236 1 339 . 1 1 54 54 VAL H H 1 8.02 0.02 . 1 . . . . . . . . 5236 1 340 . 1 1 54 54 VAL HA H 1 4.09 0.02 . 1 . . . . . . . . 5236 1 341 . 1 1 54 54 VAL HB H 1 2.12 0.02 . 1 . . . . . . . . 5236 1 342 . 1 1 54 54 VAL HG11 H 1 0.97 0.02 . 1 . . . . . . . . 5236 1 343 . 1 1 54 54 VAL HG12 H 1 0.97 0.02 . 1 . . . . . . . . 5236 1 344 . 1 1 54 54 VAL HG13 H 1 0.97 0.02 . 1 . . . . . . . . 5236 1 345 . 1 1 54 54 VAL HG21 H 1 0.97 0.02 . 1 . . . . . . . . 5236 1 346 . 1 1 54 54 VAL HG22 H 1 0.97 0.02 . 1 . . . . . . . . 5236 1 347 . 1 1 54 54 VAL HG23 H 1 0.97 0.02 . 1 . . . . . . . . 5236 1 348 . 1 1 55 55 GLU N N 15 123.9 0.1 . 1 . . . . . . . . 5236 1 349 . 1 1 55 55 GLU H H 1 8.47 0.02 . 1 . . . . . . . . 5236 1 350 . 1 1 55 55 GLU HA H 1 4.33 0.02 . 1 . . . . . . . . 5236 1 351 . 1 1 55 55 GLU HB2 H 1 2.12 0.02 . 2 . . . . . . . . 5236 1 352 . 1 1 55 55 GLU HB3 H 1 2.01 0.02 . 2 . . . . . . . . 5236 1 353 . 1 1 55 55 GLU HG2 H 1 2.43 0.02 . 1 . . . . . . . . 5236 1 354 . 1 1 55 55 GLU HG3 H 1 2.43 0.02 . 1 . . . . . . . . 5236 1 355 . 1 1 56 56 GLY N N 15 110.0 0.1 . 1 . . . . . . . . 5236 1 356 . 1 1 56 56 GLY H H 1 8.48 0.02 . 1 . . . . . . . . 5236 1 357 . 1 1 56 56 GLY HA2 H 1 4.05 0.02 . 1 . . . . . . . . 5236 1 358 . 1 1 56 56 GLY HA3 H 1 4.05 0.02 . 1 . . . . . . . . 5236 1 359 . 1 1 57 57 THR N N 15 113.0 0.1 . 1 . . . . . . . . 5236 1 360 . 1 1 57 57 THR H H 1 8.34 0.02 . 1 . . . . . . . . 5236 1 361 . 1 1 57 57 THR HA H 1 4.37 0.02 . 1 . . . . . . . . 5236 1 362 . 1 1 57 57 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 5236 1 363 . 1 1 57 57 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 5236 1 364 . 1 1 57 57 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 5236 1 365 . 1 1 58 58 GLY N N 15 111.7 0.1 . 1 . . . . . . . . 5236 1 366 . 1 1 58 58 GLY H H 1 8.66 0.02 . 1 . . . . . . . . 5236 1 367 . 1 1 58 58 GLY HA2 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 368 . 1 1 58 58 GLY HA3 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 369 . 1 1 59 59 GLY N N 15 108.7 0.1 . 1 . . . . . . . . 5236 1 370 . 1 1 59 59 GLY H H 1 8.38 0.02 . 1 . . . . . . . . 5236 1 371 . 1 1 59 59 GLY HA2 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 372 . 1 1 59 59 GLY HA3 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 373 . 1 1 60 60 SER N N 15 116.0 0.1 . 1 . . . . . . . . 5236 1 374 . 1 1 60 60 SER H H 1 8.48 0.02 . 1 . . . . . . . . 5236 1 375 . 1 1 60 60 SER HA H 1 4.47 0.02 . 1 . . . . . . . . 5236 1 376 . 1 1 60 60 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . 5236 1 377 . 1 1 60 60 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . 5236 1 378 . 1 1 61 61 GLY N N 15 111.3 0.1 . 1 . . . . . . . . 5236 1 379 . 1 1 61 61 GLY H H 1 8.66 0.02 . 1 . . . . . . . . 5236 1 380 . 1 1 61 61 GLY HA2 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 381 . 1 1 61 61 GLY HA3 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 382 . 1 1 62 62 GLY N N 15 109.0 0.1 . 1 . . . . . . . . 5236 1 383 . 1 1 62 62 GLY H H 1 8.41 0.02 . 1 . . . . . . . . 5236 1 384 . 1 1 62 62 GLY HA2 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 385 . 1 1 62 62 GLY HA3 H 1 4.01 0.02 . 1 . . . . . . . . 5236 1 386 . 1 1 63 63 GLY N N 15 109.0 0.1 . 1 . . . . . . . . 5236 1 387 . 1 1 63 63 GLY H H 1 8.30 0.02 . 1 . . . . . . . . 5236 1 388 . 1 1 63 63 GLY HA2 H 1 4.01 0.02 . 2 . . . . . . . . 5236 1 389 . 1 1 63 63 GLY HA3 H 1 4.13 0.02 . 2 . . . . . . . . 5236 1 390 . 1 1 64 64 PRO HA H 1 4.34 0.02 . 1 . . . . . . . . 5236 1 391 . 1 1 64 64 PRO HB2 H 1 2.18 0.02 . 2 . . . . . . . . 5236 1 392 . 1 1 64 64 PRO HG2 H 1 1.68 0.02 . 1 . . . . . . . . 5236 1 393 . 1 1 64 64 PRO HG3 H 1 1.68 0.02 . 1 . . . . . . . . 5236 1 394 . 1 1 64 64 PRO HD2 H 1 3.61 0.02 . 1 . . . . . . . . 5236 1 395 . 1 1 64 64 PRO HD3 H 1 3.61 0.02 . 1 . . . . . . . . 5236 1 396 . 1 1 65 65 HIS N N 15 118.1 0.1 . 1 . . . . . . . . 5236 1 397 . 1 1 65 65 HIS H H 1 8.74 0.02 . 1 . . . . . . . . 5236 1 398 . 1 1 65 65 HIS HA H 1 4.65 0.02 . 1 . . . . . . . . 5236 1 399 . 1 1 65 65 HIS HB2 H 1 3.20 0.02 . 2 . . . . . . . . 5236 1 400 . 1 1 65 65 HIS HB3 H 1 3.10 0.02 . 2 . . . . . . . . 5236 1 401 . 1 1 66 66 HIS N N 15 120.5 0.1 . 1 . . . . . . . . 5236 1 402 . 1 1 66 66 HIS H H 1 8.82 0.02 . 1 . . . . . . . . 5236 1 403 . 1 1 66 66 HIS HA H 1 4.67 0.02 . 1 . . . . . . . . 5236 1 404 . 1 1 66 66 HIS HB2 H 1 3.24 0.02 . 2 . . . . . . . . 5236 1 405 . 1 1 66 66 HIS HB3 H 1 3.10 0.02 . 2 . . . . . . . . 5236 1 406 . 1 1 67 67 HIS N N 15 119.6 0.1 . 1 . . . . . . . . 5236 1 407 . 1 1 67 67 HIS H H 1 8.54 0.02 . 1 . . . . . . . . 5236 1 408 . 1 1 67 67 HIS HA H 1 4.65 0.02 . 1 . . . . . . . . 5236 1 409 . 1 1 67 67 HIS HB2 H 1 3.21 0.02 . 2 . . . . . . . . 5236 1 410 . 1 1 67 67 HIS HB3 H 1 3.08 0.02 . 2 . . . . . . . . 5236 1 411 . 1 1 68 68 HIS N N 15 121.4 0.1 . 1 . . . . . . . . 5236 1 412 . 1 1 68 68 HIS H H 1 8.89 0.02 . 1 . . . . . . . . 5236 1 413 . 1 1 68 68 HIS HA H 1 4.69 0.02 . 1 . . . . . . . . 5236 1 414 . 1 1 68 68 HIS HB2 H 1 3.21 0.02 . 1 . . . . . . . . 5236 1 415 . 1 1 68 68 HIS HB3 H 1 3.21 0.02 . 1 . . . . . . . . 5236 1 416 . 1 1 69 69 GLN N N 15 123.5 0.1 . 1 . . . . . . . . 5236 1 417 . 1 1 69 69 GLN H H 1 8.75 0.02 . 1 . . . . . . . . 5236 1 418 . 1 1 69 69 GLN HA H 1 4.44 0.02 . 1 . . . . . . . . 5236 1 419 . 1 1 69 69 GLN HB2 H 1 2.09 0.02 . 2 . . . . . . . . 5236 1 420 . 1 1 69 69 GLN HB3 H 1 1.98 0.02 . 2 . . . . . . . . 5236 1 421 . 1 1 69 69 GLN HG2 H 1 2.36 0.02 . 1 . . . . . . . . 5236 1 422 . 1 1 69 69 GLN HG3 H 1 2.36 0.02 . 1 . . . . . . . . 5236 1 423 . 1 1 70 70 THR N N 15 117.7 0.1 . 1 . . . . . . . . 5236 1 424 . 1 1 70 70 THR H H 1 8.53 0.02 . 1 . . . . . . . . 5236 1 425 . 1 1 70 70 THR HA H 1 4.37 0.02 . 1 . . . . . . . . 5236 1 426 . 1 1 70 70 THR HB H 1 4.19 0.02 . 1 . . . . . . . . 5236 1 427 . 1 1 70 70 THR HG21 H 1 1.21 0.02 . 1 . . . . . . . . 5236 1 428 . 1 1 70 70 THR HG22 H 1 1.21 0.02 . 1 . . . . . . . . 5236 1 429 . 1 1 70 70 THR HG23 H 1 1.21 0.02 . 1 . . . . . . . . 5236 1 430 . 1 1 71 71 ARG N N 15 124.3 0.1 . 1 . . . . . . . . 5236 1 431 . 1 1 71 71 ARG H H 1 8.62 0.02 . 1 . . . . . . . . 5236 1 432 . 1 1 71 71 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . 5236 1 433 . 1 1 71 71 ARG HB2 H 1 1.88 0.02 . 2 . . . . . . . . 5236 1 434 . 1 1 71 71 ARG HB3 H 1 1.78 0.02 . 2 . . . . . . . . 5236 1 435 . 1 1 71 71 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 5236 1 436 . 1 1 71 71 ARG HG3 H 1 1.64 0.02 . 1 . . . . . . . . 5236 1 437 . 1 1 71 71 ARG HD2 H 1 3.20 0.02 . 1 . . . . . . . . 5236 1 438 . 1 1 71 71 ARG HD3 H 1 3.20 0.02 . 1 . . . . . . . . 5236 1 439 . 1 1 72 72 GLY N N 15 110.9 0.1 . 1 . . . . . . . . 5236 1 440 . 1 1 72 72 GLY H H 1 8.56 0.02 . 1 . . . . . . . . 5236 1 441 . 1 1 72 72 GLY HA2 H 1 3.94 0.02 . 1 . . . . . . . . 5236 1 442 . 1 1 72 72 GLY HA3 H 1 3.94 0.02 . 1 . . . . . . . . 5236 1 443 . 1 1 73 73 ALA N N 15 124.1 0.1 . 1 . . . . . . . . 5236 1 444 . 1 1 73 73 ALA H H 1 8.30 0.02 . 1 . . . . . . . . 5236 1 445 . 1 1 73 73 ALA HA H 1 4.24 0.02 . 1 . . . . . . . . 5236 1 446 . 1 1 73 73 ALA HB1 H 1 1.27 0.02 . 1 . . . . . . . . 5236 1 447 . 1 1 73 73 ALA HB2 H 1 1.27 0.02 . 1 . . . . . . . . 5236 1 448 . 1 1 73 73 ALA HB3 H 1 1.27 0.02 . 1 . . . . . . . . 5236 1 449 . 1 1 74 74 TYR N N 15 119.7 0.1 . 1 . . . . . . . . 5236 1 450 . 1 1 74 74 TYR H H 1 8.34 0.02 . 1 . . . . . . . . 5236 1 451 . 1 1 74 74 TYR HA H 1 4.57 0.02 . 1 . . . . . . . . 5236 1 452 . 1 1 74 74 TYR HB2 H 1 3.03 0.02 . 2 . . . . . . . . 5236 1 453 . 1 1 74 74 TYR HB3 H 1 2.95 0.02 . 2 . . . . . . . . 5236 1 454 . 1 1 75 75 SER N N 15 117.9 0.1 . 1 . . . . . . . . 5236 1 455 . 1 1 75 75 SER H H 1 8.17 0.02 . 1 . . . . . . . . 5236 1 456 . 1 1 75 75 SER HA H 1 4.42 0.02 . 1 . . . . . . . . 5236 1 457 . 1 1 75 75 SER HB2 H 1 3.79 0.02 . 1 . . . . . . . . 5236 1 458 . 1 1 75 75 SER HB3 H 1 3.79 0.02 . 1 . . . . . . . . 5236 1 459 . 1 1 76 76 SER N N 15 118.1 0.1 . 1 . . . . . . . . 5236 1 460 . 1 1 76 76 SER H H 1 8.41 0.02 . 1 . . . . . . . . 5236 1 461 . 1 1 76 76 SER HA H 1 4.42 0.02 . 1 . . . . . . . . 5236 1 462 . 1 1 76 76 SER HB2 H 1 3.88 0.02 . 1 . . . . . . . . 5236 1 463 . 1 1 76 76 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 5236 1 464 . 1 1 77 77 HIS N N 15 119.7 0.1 . 1 . . . . . . . . 5236 1 465 . 1 1 77 77 HIS H H 1 8.40 0.02 . 1 . . . . . . . . 5236 1 466 . 1 1 77 77 HIS HA H 1 4.77 0.02 . 1 . . . . . . . . 5236 1 467 . 1 1 77 77 HIS HB2 H 1 3.27 0.02 . 2 . . . . . . . . 5236 1 468 . 1 1 77 77 HIS HB3 H 1 3.21 0.02 . 2 . . . . . . . . 5236 1 469 . 1 1 78 78 ASP N N 15 126.3 0.1 . 1 . . . . . . . . 5236 1 470 . 1 1 78 78 ASP H H 1 8.37 0.02 . 1 . . . . . . . . 5236 1 471 . 1 1 78 78 ASP HA H 1 4.51 0.02 . 1 . . . . . . . . 5236 1 472 . 1 1 78 78 ASP HB2 H 1 2.72 0.02 . 1 . . . . . . . . 5236 1 473 . 1 1 78 78 ASP HB3 H 1 2.72 0.02 . 1 . . . . . . . . 5236 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5236 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5236 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 THR H . . . . 1 1 3 3 THR HA . . . 8.0 . . 0.1 . . . . . . . . . . . 5236 1 2 3JHNHA . 1 1 4 4 MET H . . . . 1 1 4 4 MET HA . . . 7.3 . . 0.1 . . . . . . . . . . . 5236 1 3 3JHNHA . 1 1 5 5 GLU H . . . . 1 1 5 5 GLU HA . . . 7.1 . . 0.1 . . . . . . . . . . . 5236 1 4 3JHNHA . 1 1 6 6 VAL H . . . . 1 1 6 6 VAL HA . . . 7.9 . . 0.1 . . . . . . . . . . . 5236 1 5 3JHNHA . 1 1 7 7 ALA H . . . . 1 1 7 7 ALA HA . . . 5.9 . . 0.1 . . . . . . . . . . . 5236 1 6 3JHNHA . 1 1 8 8 MET H . . . . 1 1 8 8 MET HA . . . 7.2 . . 0.1 . . . . . . . . . . . 5236 1 7 3JHNHA . 1 1 9 9 VAL H . . . . 1 1 9 9 VAL HA . . . 7.9 . . 0.1 . . . . . . . . . . . 5236 1 8 3JHNHA . 1 1 10 10 SER H . . . . 1 1 10 10 SER HA . . . 6.9 . . 0.1 . . . . . . . . . . . 5236 1 9 3JHNHA . 1 1 11 11 ALA H . . . . 1 1 11 11 ALA HA . . . 6.0 . . 0.1 . . . . . . . . . . . 5236 1 10 3JHNHA . 1 1 12 12 GLU H . . . . 1 1 12 12 GLU HA . . . 6.9 . . 0.1 . . . . . . . . . . . 5236 1 11 3JHNHA . 1 1 13 13 SER H . . . . 1 1 13 13 SER HA . . . 7.1 . . 0.1 . . . . . . . . . . . 5236 1 12 3JHNHA . 1 1 14 14 SER H . . . . 1 1 14 14 SER HA . . . 7.4 . . 0.1 . . . . . . . . . . . 5236 1 13 3JHNHA . 1 1 16 16 CYS H . . . . 1 1 16 16 CYS HA . . . 7.2 . . 0.1 . . . . . . . . . . . 5236 1 14 3JHNHA . 1 1 17 17 ASN H . . . . 1 1 17 17 ASN HA . . . 7.7 . . 0.1 . . . . . . . . . . . 5236 1 15 3JHNHA . 1 1 18 18 SER H . . . . 1 1 18 18 SER HA . . . 6.7 . . 0.1 . . . . . . . . . . . 5236 1 16 3JHNHA . 1 1 19 19 HIS H . . . . 1 1 19 19 HIS HA . . . 8.6 . . 0.1 . . . . . . . . . . . 5236 1 17 3JHNHA . 1 1 20 20 MET H . . . . 1 1 20 20 MET HA . . . 5.9 . . 0.1 . . . . . . . . . . . 5236 1 18 3JHNHA . 1 1 22 22 TYR H . . . . 1 1 22 22 TYR HA . . . 5.4 . . 0.1 . . . . . . . . . . . 5236 1 19 3JHNHA . 1 1 24 24 TYR H . . . . 1 1 24 24 TYR HA . . . 4.0 . . 0.1 . . . . . . . . . . . 5236 1 20 3JHNHA . 1 1 25 25 ALA H . . . . 1 1 25 25 ALA HA . . . 4.8 . . 0.1 . . . . . . . . . . . 5236 1 21 3JHNHA . 1 1 26 26 ALA H . . . . 1 1 26 26 ALA HA . . . 4.7 . . 0.1 . . . . . . . . . . . 5236 1 22 3JHNHA . 1 1 27 27 GLN H . . . . 1 1 27 27 GLN HA . . . 4.5 . . 0.1 . . . . . . . . . . . 5236 1 23 3JHNHA . 1 1 28 28 ALA H . . . . 1 1 28 28 ALA HA . . . 4.5 . . 0.1 . . . . . . . . . . . 5236 1 24 3JHNHA . 1 1 29 29 ARG H . . . . 1 1 29 29 ARG HA . . . 5.2 . . 0.1 . . . . . . . . . . . 5236 1 25 3JHNHA . 1 1 30 30 ALA H . . . . 1 1 30 30 ALA HA . . . 4.3 . . 0.1 . . . . . . . . . . . 5236 1 26 3JHNHA . 1 1 31 31 ARG H . . . . 1 1 31 31 ARG HA . . . 4.6 . . 0.1 . . . . . . . . . . . 5236 1 27 3JHNHA . 1 1 32 32 GLU H . . . . 1 1 32 32 GLU HA . . . 4.3 . . 0.1 . . . . . . . . . . . 5236 1 28 3JHNHA . 1 1 33 33 ARG H . . . . 1 1 33 33 ARG HA . . . 4.3 . . 0.1 . . . . . . . . . . . 5236 1 29 3JHNHA . 1 1 34 34 GLU H . . . . 1 1 34 34 GLU HA . . . 4.7 . . 0.1 . . . . . . . . . . . 5236 1 30 3JHNHA . 1 1 35 35 ARG H . . . . 1 1 35 35 ARG HA . . . 4.6 . . 0.1 . . . . . . . . . . . 5236 1 31 3JHNHA . 1 1 36 36 LEU H . . . . 1 1 36 36 LEU HA . . . 4.3 . . 0.1 . . . . . . . . . . . 5236 1 32 3JHNHA . 1 1 37 37 ALA H . . . . 1 1 37 37 ALA HA . . . 4.1 . . 0.1 . . . . . . . . . . . 5236 1 33 3JHNHA . 1 1 38 38 HIS H . . . . 1 1 38 38 HIS HA . . . 5.1 . . 0.1 . . . . . . . . . . . 5236 1 34 3JHNHA . 1 1 39 39 SER H . . . . 1 1 39 39 SER HA . . . 3.9 . . 0.1 . . . . . . . . . . . 5236 1 35 3JHNHA . 1 1 40 40 ARG H . . . . 1 1 40 40 ARG HA . . . 5.4 . . 0.1 . . . . . . . . . . . 5236 1 36 3JHNHA . 1 1 41 41 ALA H . . . . 1 1 41 41 ALA HA . . . 4.8 . . 0.1 . . . . . . . . . . . 5236 1 37 3JHNHA . 1 1 42 42 ALA H . . . . 1 1 42 42 ALA HA . . . 4.7 . . 0.1 . . . . . . . . . . . 5236 1 38 3JHNHA . 1 1 43 43 ALA H . . . . 1 1 43 43 ALA HA . . . 4.7 . . 0.1 . . . . . . . . . . . 5236 1 39 3JHNHA . 1 1 46 46 ALA H . . . . 1 1 46 46 ALA HA . . . 5.2 . . 0.1 . . . . . . . . . . . 5236 1 40 3JHNHA . 1 1 47 47 VAL H . . . . 1 1 47 47 VAL HA . . . 6.3 . . 0.1 . . . . . . . . . . . 5236 1 41 3JHNHA . 1 1 48 48 ALA H . . . . 1 1 48 48 ALA HA . . . 4.7 . . 0.1 . . . . . . . . . . . 5236 1 42 3JHNHA . 1 1 49 49 ALA H . . . . 1 1 49 49 ALA HA . . . 5.0 . . 0.1 . . . . . . . . . . . 5236 1 43 3JHNHA . 1 1 50 50 ALA H . . . . 1 1 50 50 ALA HA . . . 5.0 . . 0.1 . . . . . . . . . . . 5236 1 44 3JHNHA . 1 1 51 51 THR H . . . . 1 1 51 51 THR HA . . . 6.5 . . 0.1 . . . . . . . . . . . 5236 1 45 3JHNHA . 1 1 52 52 ALA H . . . . 1 1 52 52 ALA HA . . . 5.4 . . 0.1 . . . . . . . . . . . 5236 1 46 3JHNHA . 1 1 53 53 ALA H . . . . 1 1 53 53 ALA HA . . . 5.6 . . 0.1 . . . . . . . . . . . 5236 1 47 3JHNHA . 1 1 54 54 VAL H . . . . 1 1 54 54 VAL HA . . . 7.7 . . 0.1 . . . . . . . . . . . 5236 1 48 3JHNHA . 1 1 55 55 GLU H . . . . 1 1 55 55 GLU HA . . . 6.7 . . 0.1 . . . . . . . . . . . 5236 1 49 3JHNHA . 1 1 57 57 THR H . . . . 1 1 57 57 THR HA . . . 8.0 . . 0.1 . . . . . . . . . . . 5236 1 50 3JHNHA . 1 1 60 60 SER H . . . . 1 1 60 60 SER HA . . . 7.4 . . 0.1 . . . . . . . . . . . 5236 1 51 3JHNHA . 1 1 65 65 HIS H . . . . 1 1 65 65 HIS HA . . . 8.0 . . 0.1 . . . . . . . . . . . 5236 1 52 3JHNHA . 1 1 66 66 HIS H . . . . 1 1 66 66 HIS HA . . . 7.0 . . 0.1 . . . . . . . . . . . 5236 1 53 3JHNHA . 1 1 67 67 HIS H . . . . 1 1 67 67 HIS HA . . . 7.5 . . 0.1 . . . . . . . . . . . 5236 1 54 3JHNHA . 1 1 68 68 HIS H . . . . 1 1 68 68 HIS HA . . . 7.2 . . 0.1 . . . . . . . . . . . 5236 1 55 3JHNHA . 1 1 69 69 GLN H . . . . 1 1 69 69 GLN HA . . . 7.0 . . 0.1 . . . . . . . . . . . 5236 1 56 3JHNHA . 1 1 70 70 THR H . . . . 1 1 70 70 THR HA . . . 7.9 . . 0.1 . . . . . . . . . . . 5236 1 57 3JHNHA . 1 1 71 71 ARG H . . . . 1 1 71 71 ARG HA . . . 7.2 . . 0.1 . . . . . . . . . . . 5236 1 58 3JHNHA . 1 1 73 73 ALA H . . . . 1 1 73 73 ALA HA . . . 6.2 . . 0.1 . . . . . . . . . . . 5236 1 59 3JHNHA . 1 1 74 74 TYR H . . . . 1 1 74 74 TYR HA . . . 7.7 . . 0.1 . . . . . . . . . . . 5236 1 60 3JHNHA . 1 1 75 75 SER H . . . . 1 1 75 75 SER HA . . . 7.8 . . 0.1 . . . . . . . . . . . 5236 1 61 3JHNHA . 1 1 77 77 HIS H . . . . 1 1 77 77 HIS HA . . . 8.4 . . 0.1 . . . . . . . . . . . 5236 1 62 3JHNHA . 1 1 78 78 ASP H . . . . 1 1 78 78 ASP HA . . . 8.1 . . 0.1 . . . . . . . . . . . 5236 1 stop_ save_