data_19426 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19426 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for a peptide encompassing the first 61 residues of the Kv1.4 channel ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-14 _Entry.Accession_date 2013-08-18 _Entry.Last_release_date 2014-02-12 _Entry.Original_release_date 2014-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.44 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Oliver Ohlenschlager . . . 19426 2 Stefan Heinemann . H. . 19426 3 Nishit Goradia . . . 19426 4 Nirakar Sahoo . . . 19426 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19426 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 210 19426 '15N chemical shifts' 56 19426 '1H chemical shifts' 339 19426 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 . . 2014-02-12 2013-08-14 original author . 19426 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5236 'Entry containing 1H and 15N shifts of an elongated sequence solved at different pH' 19426 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19426 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24082096 _Citation.Full_citation . _Citation.Title 'Heme impairs the ball-and-chain inactivation of potassium channels.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 110 _Citation.Journal_issue 42 _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 E4036 _Citation.Page_last E4044 _Citation.Year 2013 _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 Nirakar Sahoo . . . 19426 1 2 Nishit Goradia . . . 19426 1 3 Oliver Ohlenschlager . . . 19426 1 4 Roland Schonherr . . . 19426 1 5 Manfred Friedrich . . . 19426 1 6 Winfried Plass . . . 19426 1 7 Reinhard Kappl . . . 19426 1 8 Toshinori Hoshi . . . 19426 1 9 Stefan Heinemann . H. . 19426 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID heme 19426 1 NMR 19426 1 'N-type inactivation' 19426 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19426 _Assembly.ID 1 _Assembly.Name kv14_pep61 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 kv14_pep61 1 $kv14_pep61 A . yes native no no . . . 19426 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_kv14_pep61 _Entity.Sf_category entity _Entity.Sf_framecode kv14_pep61 _Entity.Entry_ID 19426 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name kv14_pep61 _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 ; GAMEVAMVSAESSGCNSHMP YGYAAQARARERERLAHSRA AAAAAVAAATAAVEGTGGSG GGP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 1-2 represent a non-native cloning overhang' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 63 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Inactivation ball domain peptide of the potassium voltage channel Kv1.4' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6076.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProtKB P15385 . KCNA4_RAT . . . . . . . . . . . . . . 19426 1 2 no PDB 1KN7 . "Solution Structure Of The Tandem Inactivation Domain (Residues 1-75) Of Potassium Channel Rck4 (Kv1.4)" . . . . . 96.83 78 100.00 100.00 5.73e-31 . . . . 19426 1 3 no PDB 1ZTO . "Inactivation Gate Of Potassium Channel Rck4, Nmr, 8 Structures" . . . . . 57.14 37 100.00 100.00 1.02e-15 . . . . 19426 1 4 no DBJ BAC29309 . "unnamed protein product [Mus musculus]" . . . . . 96.83 654 100.00 100.00 7.93e-29 . . . . 19426 1 5 no EMBL CAA34133 . "unnamed protein product [Rattus rattus]" . . . . . 96.83 655 100.00 100.00 6.93e-29 . . . . 19426 1 6 no EMBL CAA40349 . "potassium channel [Bos taurus]" . . . . . 93.65 660 98.31 98.31 1.23e-25 . . . . 19426 1 7 no EMBL CAH89891 . "hypothetical protein [Pongo abelii]" . . . . . 95.24 653 98.33 100.00 4.76e-27 . . . . 19426 1 8 no GB AAA36140 . "potassium channel [Homo sapiens]" . . . . . 95.24 653 98.33 100.00 4.66e-27 . . . . 19426 1 9 no GB AAA41469 . "potassium channel protein [Rattus norvegicus]" . . . . . 96.83 654 98.36 98.36 2.08e-28 . . . . 19426 1 10 no GB AAA61275 . "voltage-gated potassium channel [Homo sapiens]" . . . . . 95.24 653 98.33 100.00 4.66e-27 . . . . 19426 1 11 no GB AAB60261 . "Kv1.4 ventricular voltage-gated potassium channel [Mustela putorius]" . . . . . 95.24 654 98.33 100.00 5.07e-27 . . . . 19426 1 12 no GB AAB60668 . "voltage-gated potassium channel [Mus musculus]" . . . . . 96.83 654 100.00 100.00 7.54e-29 . . . . 19426 1 13 no REF NP_001124883 . "potassium voltage-gated channel subfamily A member 4 [Pongo abelii]" . . . . . 95.24 653 98.33 100.00 4.76e-27 . . . . 19426 1 14 no REF NP_001185937 . "potassium voltage-gated channel subfamily A member 4 [Oryctolagus cuniculus]" . . . . . 95.24 653 98.33 100.00 4.71e-27 . . . . 19426 1 15 no REF NP_002224 . "potassium voltage-gated channel subfamily A member 4 [Homo sapiens]" . . . . . 95.24 653 98.33 100.00 4.66e-27 . . . . 19426 1 16 no REF NP_037103 . "potassium voltage-gated channel subfamily A member 4 [Rattus norvegicus]" . . . . . 96.83 654 98.36 98.36 2.08e-28 . . . . 19426 1 17 no REF NP_067250 . "potassium voltage-gated channel subfamily A member 4 [Mus musculus]" . . . . . 96.83 654 100.00 100.00 7.93e-29 . . . . 19426 1 18 no SP P15385 . "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=RCK4; AltName: Full=RHK1; AltName: Full=RK3; " . . . . . 96.83 655 100.00 100.00 6.93e-29 . . . . 19426 1 19 no SP P22459 . "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=HPCN2; AltName: Full=Voltage-gated K(+) chann" . . . . . 95.24 653 98.33 100.00 4.66e-27 . . . . 19426 1 20 no SP Q05037 . "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=BAK4; AltName: Full=Voltage-gated potassium c" . . . . . 93.65 660 98.31 98.31 1.23e-25 . . . . 19426 1 21 no SP Q28527 . "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=FK1; AltName: Full=Voltage-gated potassium ch" . . . . . 95.24 654 98.33 100.00 5.07e-27 . . . . 19426 1 22 no SP Q61423 . "RecName: Full=Potassium voltage-gated channel subfamily A member 4; AltName: Full=Voltage-gated potassium channel subunit Kv1.4" . . . . . 96.83 654 100.00 100.00 7.93e-29 . . . . 19426 1 23 no TPG DAA21850 . "TPA: potassium voltage-gated channel subfamily A member 4 [Bos taurus]" . . . . . 95.24 661 98.33 98.33 2.62e-26 . . . . 19426 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'determining the rate of inactivation of the channel' 19426 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 1 GLY . 19426 1 2 2 ALA . 19426 1 3 3 MET . 19426 1 4 4 GLU . 19426 1 5 5 VAL . 19426 1 6 6 ALA . 19426 1 7 7 MET . 19426 1 8 8 VAL . 19426 1 9 9 SER . 19426 1 10 10 ALA . 19426 1 11 11 GLU . 19426 1 12 12 SER . 19426 1 13 13 SER . 19426 1 14 14 GLY . 19426 1 15 15 CYS . 19426 1 16 16 ASN . 19426 1 17 17 SER . 19426 1 18 18 HIS . 19426 1 19 19 MET . 19426 1 20 20 PRO . 19426 1 21 21 TYR . 19426 1 22 22 GLY . 19426 1 23 23 TYR . 19426 1 24 24 ALA . 19426 1 25 25 ALA . 19426 1 26 26 GLN . 19426 1 27 27 ALA . 19426 1 28 28 ARG . 19426 1 29 29 ALA . 19426 1 30 30 ARG . 19426 1 31 31 GLU . 19426 1 32 32 ARG . 19426 1 33 33 GLU . 19426 1 34 34 ARG . 19426 1 35 35 LEU . 19426 1 36 36 ALA . 19426 1 37 37 HIS . 19426 1 38 38 SER . 19426 1 39 39 ARG . 19426 1 40 40 ALA . 19426 1 41 41 ALA . 19426 1 42 42 ALA . 19426 1 43 43 ALA . 19426 1 44 44 ALA . 19426 1 45 45 ALA . 19426 1 46 46 VAL . 19426 1 47 47 ALA . 19426 1 48 48 ALA . 19426 1 49 49 ALA . 19426 1 50 50 THR . 19426 1 51 51 ALA . 19426 1 52 52 ALA . 19426 1 53 53 VAL . 19426 1 54 54 GLU . 19426 1 55 55 GLY . 19426 1 56 56 THR . 19426 1 57 57 GLY . 19426 1 58 58 GLY . 19426 1 59 59 SER . 19426 1 60 60 GLY . 19426 1 61 61 GLY . 19426 1 62 62 GLY . 19426 1 63 63 PRO . 19426 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 19426 1 . ALA 2 2 19426 1 . MET 3 3 19426 1 . GLU 4 4 19426 1 . VAL 5 5 19426 1 . ALA 6 6 19426 1 . MET 7 7 19426 1 . VAL 8 8 19426 1 . SER 9 9 19426 1 . ALA 10 10 19426 1 . GLU 11 11 19426 1 . SER 12 12 19426 1 . SER 13 13 19426 1 . GLY 14 14 19426 1 . CYS 15 15 19426 1 . ASN 16 16 19426 1 . SER 17 17 19426 1 . HIS 18 18 19426 1 . MET 19 19 19426 1 . PRO 20 20 19426 1 . TYR 21 21 19426 1 . GLY 22 22 19426 1 . TYR 23 23 19426 1 . ALA 24 24 19426 1 . ALA 25 25 19426 1 . GLN 26 26 19426 1 . ALA 27 27 19426 1 . ARG 28 28 19426 1 . ALA 29 29 19426 1 . ARG 30 30 19426 1 . GLU 31 31 19426 1 . ARG 32 32 19426 1 . GLU 33 33 19426 1 . ARG 34 34 19426 1 . LEU 35 35 19426 1 . ALA 36 36 19426 1 . HIS 37 37 19426 1 . SER 38 38 19426 1 . ARG 39 39 19426 1 . ALA 40 40 19426 1 . ALA 41 41 19426 1 . ALA 42 42 19426 1 . ALA 43 43 19426 1 . ALA 44 44 19426 1 . ALA 45 45 19426 1 . VAL 46 46 19426 1 . ALA 47 47 19426 1 . ALA 48 48 19426 1 . ALA 49 49 19426 1 . THR 50 50 19426 1 . ALA 51 51 19426 1 . ALA 52 52 19426 1 . VAL 53 53 19426 1 . GLU 54 54 19426 1 . GLY 55 55 19426 1 . THR 56 56 19426 1 . GLY 57 57 19426 1 . GLY 58 58 19426 1 . SER 59 59 19426 1 . GLY 60 60 19426 1 . GLY 61 61 19426 1 . GLY 62 62 19426 1 . PRO 63 63 19426 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 19426 _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 $kv14_pep61 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 19426 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 19426 _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 $kv14_pep61 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pETM-41 . . . . . . 19426 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19426 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 kv14_pep61 '[U-100% 15N]' . . 1 $kv14_pep61 . protein 150 . . uM . . . . 19426 1 2 H2O . . . . . . solvent 90 . . % . . . . 19426 1 3 D2O . . . . . . solvent 10 . . % . . . . 19426 1 4 'sodium phosphate' 'natural abundance' . . . . . buffer 25 . . mM . . . . 19426 1 5 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 19426 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19426 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 kv14_pep61 '[U-100% 13C; U-100% 15N]' . . 1 $kv14_pep61 . protein 150 . . uM . . . . 19426 2 2 H2O . . . . . . solvent 90 . . % . . . . 19426 2 3 D2O . . . . . . solvent 10 . . % . . . . 19426 2 4 'sodium phosphate' 'natural abundance' . . . . . buffer 25 . . mM . . . . 19426 2 5 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 19426 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19426 _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 'ionic strength' 175 . mM 19426 1 pH 7.4 . pH 19426 1 pressure 1 . atm 19426 1 temperature 283 . K 19426 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19426 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19426 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19426 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 19426 _Software.ID 2 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19426 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19426 2 stop_ save_ save_CS-Rosetta _Software.Sf_category software _Software.Sf_framecode CS-Rosetta _Software.Entry_ID 19426 _Software.ID 3 _Software.Name CS-Rosetta _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 19426 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift based modelling' 19426 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19426 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19426 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19426 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 19426 1 2 spectrometer_2 Bruker Avance . 750 . . . 19426 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 19426 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19426 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19426 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19426 1 4 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19426 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19426 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19426 1 7 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19426 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19426 1 9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19426 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19426 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19426 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19426 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19426 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19426 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 19426 1 2 '2D 1H-13C HSQC' 2 $sample_2 isotropic 19426 1 4 '3D C(CO)NH' 2 $sample_2 isotropic 19426 1 6 '3D HCCH-TOCSY' 2 $sample_2 isotropic 19426 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 ALA HA H 1 4.049 0.020 . 1 . . . . 2 ALA HA . 19426 1 2 . 1 1 2 2 ALA HB1 H 1 1.142 0.020 . 1 . . . . 2 ALA HB1 . 19426 1 3 . 1 1 2 2 ALA HB2 H 1 1.142 0.020 . 1 . . . . 2 ALA HB2 . 19426 1 4 . 1 1 2 2 ALA HB3 H 1 1.142 0.020 . 1 . . . . 2 ALA HB3 . 19426 1 5 . 1 1 2 2 ALA C C 13 177.859 0.250 . 1 . . . . 2 ALA C . 19426 1 6 . 1 1 2 2 ALA CA C 13 52.549 0.250 . 1 . . . . 2 ALA CA . 19426 1 7 . 1 1 2 2 ALA CB C 13 19.024 0.250 . 1 . . . . 2 ALA CB . 19426 1 8 . 1 1 3 3 MET H H 1 8.391 0.020 . 1 . . . . 3 MET H . 19426 1 9 . 1 1 3 3 MET HA H 1 4.175 0.020 . 1 . . . . 3 MET HA . 19426 1 10 . 1 1 3 3 MET HB2 H 1 1.756 0.020 . 2 . . . . 3 MET HB2 . 19426 1 11 . 1 1 3 3 MET HB3 H 1 1.756 0.020 . 2 . . . . 3 MET HB3 . 19426 1 12 . 1 1 3 3 MET HE1 H 1 1.833 0.020 . 1 . . . . 3 MET HE1 . 19426 1 13 . 1 1 3 3 MET HE2 H 1 1.833 0.020 . 1 . . . . 3 MET HE2 . 19426 1 14 . 1 1 3 3 MET HE3 H 1 1.833 0.020 . 1 . . . . 3 MET HE3 . 19426 1 15 . 1 1 3 3 MET HG2 H 1 2.349 0.020 . 2 . . . . 3 MET HG2 . 19426 1 16 . 1 1 3 3 MET HG3 H 1 2.349 0.020 . 2 . . . . 3 MET HG3 . 19426 1 17 . 1 1 3 3 MET C C 13 176.116 0.250 . 1 . . . . 3 MET C . 19426 1 18 . 1 1 3 3 MET CA C 13 55.463 0.250 . 1 . . . . 3 MET CA . 19426 1 19 . 1 1 3 3 MET CB C 13 32.409 0.250 . 1 . . . . 3 MET CB . 19426 1 20 . 1 1 3 3 MET CE C 13 16.676 0.250 . 1 . . . . 3 MET CE . 19426 1 21 . 1 1 3 3 MET CG C 13 31.702 0.250 . 1 . . . . 3 MET CG . 19426 1 22 . 1 1 3 3 MET N N 15 119.469 0.200 . 1 . . . . 3 MET N . 19426 1 23 . 1 1 4 4 GLU H H 1 8.260 0.020 . 1 . . . . 4 GLU H . 19426 1 24 . 1 1 4 4 GLU HA H 1 4.025 0.020 . 1 . . . . 4 GLU HA . 19426 1 25 . 1 1 4 4 GLU HB2 H 1 1.814 0.020 . 2 . . . . 4 GLU HB2 . 19426 1 26 . 1 1 4 4 GLU HB3 H 1 1.814 0.020 . 2 . . . . 4 GLU HB3 . 19426 1 27 . 1 1 4 4 GLU HG2 H 1 2.006 0.020 . 2 . . . . 4 GLU HG2 . 19426 1 28 . 1 1 4 4 GLU HG3 H 1 2.006 0.020 . 2 . . . . 4 GLU HG3 . 19426 1 29 . 1 1 4 4 GLU C C 13 176.340 0.250 . 1 . . . . 4 GLU C . 19426 1 30 . 1 1 4 4 GLU CA C 13 56.674 0.250 . 1 . . . . 4 GLU CA . 19426 1 31 . 1 1 4 4 GLU CB C 13 29.854 0.250 . 1 . . . . 4 GLU CB . 19426 1 32 . 1 1 4 4 GLU CG C 13 36.099 0.250 . 1 . . . . 4 GLU CG . 19426 1 33 . 1 1 4 4 GLU N N 15 122.663 0.200 . 1 . . . . 4 GLU N . 19426 1 34 . 1 1 5 5 VAL H H 1 8.042 0.020 . 1 . . . . 5 VAL H . 19426 1 35 . 1 1 5 5 VAL HA H 1 3.793 0.020 . 1 . . . . 5 VAL HA . 19426 1 36 . 1 1 5 5 VAL HB H 1 1.811 0.020 . 1 . . . . 5 VAL HB . 19426 1 37 . 1 1 5 5 VAL HG11 H 1 0.685 0.020 . 2 . . . . 5 VAL HG11 . 19426 1 38 . 1 1 5 5 VAL HG12 H 1 0.685 0.020 . 2 . . . . 5 VAL HG12 . 19426 1 39 . 1 1 5 5 VAL HG13 H 1 0.685 0.020 . 2 . . . . 5 VAL HG13 . 19426 1 40 . 1 1 5 5 VAL HG21 H 1 0.684 0.020 . 2 . . . . 5 VAL HG21 . 19426 1 41 . 1 1 5 5 VAL HG22 H 1 0.684 0.020 . 2 . . . . 5 VAL HG22 . 19426 1 42 . 1 1 5 5 VAL HG23 H 1 0.684 0.020 . 2 . . . . 5 VAL HG23 . 19426 1 43 . 1 1 5 5 VAL C C 13 175.724 0.250 . 1 . . . . 5 VAL C . 19426 1 44 . 1 1 5 5 VAL CA C 13 62.186 0.250 . 1 . . . . 5 VAL CA . 19426 1 45 . 1 1 5 5 VAL CB C 13 32.604 0.250 . 1 . . . . 5 VAL CB . 19426 1 46 . 1 1 5 5 VAL CG1 C 13 20.444 0.250 . 1 . . . . 5 VAL CG1 . 19426 1 47 . 1 1 5 5 VAL CG2 C 13 20.870 0.250 . 1 . . . . 5 VAL CG2 . 19426 1 48 . 1 1 5 5 VAL N N 15 121.679 0.200 . 1 . . . . 5 VAL N . 19426 1 49 . 1 1 6 6 ALA H H 1 8.205 0.020 . 1 . . . . 6 ALA H . 19426 1 50 . 1 1 6 6 ALA HA H 1 4.041 0.020 . 1 . . . . 6 ALA HA . 19426 1 51 . 1 1 6 6 ALA HB1 H 1 1.120 0.020 . 1 . . . . 6 ALA HB1 . 19426 1 52 . 1 1 6 6 ALA HB2 H 1 1.120 0.020 . 1 . . . . 6 ALA HB2 . 19426 1 53 . 1 1 6 6 ALA HB3 H 1 1.120 0.020 . 1 . . . . 6 ALA HB3 . 19426 1 54 . 1 1 6 6 ALA C C 13 177.503 0.250 . 1 . . . . 6 ALA C . 19426 1 55 . 1 1 6 6 ALA CA C 13 52.259 0.250 . 1 . . . . 6 ALA CA . 19426 1 56 . 1 1 6 6 ALA CB C 13 18.892 0.250 . 1 . . . . 6 ALA CB . 19426 1 57 . 1 1 6 6 ALA N N 15 127.522 0.200 . 1 . . . . 6 ALA N . 19426 1 58 . 1 1 7 7 MET H H 1 8.191 0.020 . 1 . . . . 7 MET H . 19426 1 59 . 1 1 7 7 MET HA H 1 4.190 0.020 . 1 . . . . 7 MET HA . 19426 1 60 . 1 1 7 7 MET HB2 H 1 1.756 0.020 . 2 . . . . 7 MET HB2 . 19426 1 61 . 1 1 7 7 MET HB3 H 1 1.756 0.020 . 2 . . . . 7 MET HB3 . 19426 1 62 . 1 1 7 7 MET HE1 H 1 1.739 0.020 . 1 . . . . 7 MET HE1 . 19426 1 63 . 1 1 7 7 MET HE2 H 1 1.739 0.020 . 1 . . . . 7 MET HE2 . 19426 1 64 . 1 1 7 7 MET HE3 H 1 1.739 0.020 . 1 . . . . 7 MET HE3 . 19426 1 65 . 1 1 7 7 MET HG2 H 1 2.287 0.020 . 2 . . . . 7 MET HG2 . 19426 1 66 . 1 1 7 7 MET HG3 H 1 2.287 0.020 . 2 . . . . 7 MET HG3 . 19426 1 67 . 1 1 7 7 MET C C 13 176.101 0.250 . 1 . . . . 7 MET C . 19426 1 68 . 1 1 7 7 MET CA C 13 55.377 0.250 . 1 . . . . 7 MET CA . 19426 1 69 . 1 1 7 7 MET CB C 13 32.764 0.250 . 1 . . . . 7 MET CB . 19426 1 70 . 1 1 7 7 MET CE C 13 16.764 0.250 . 1 . . . . 7 MET CE . 19426 1 71 . 1 1 7 7 MET CG C 13 31.709 0.250 . 1 . . . . 7 MET CG . 19426 1 72 . 1 1 7 7 MET N N 15 120.309 0.200 . 1 . . . . 7 MET N . 19426 1 73 . 1 1 8 8 VAL H H 1 8.035 0.020 . 1 . . . . 8 VAL H . 19426 1 74 . 1 1 8 8 VAL HA H 1 3.828 0.020 . 1 . . . . 8 VAL HA . 19426 1 75 . 1 1 8 8 VAL HB H 1 1.836 0.020 . 1 . . . . 8 VAL HB . 19426 1 76 . 1 1 8 8 VAL HG11 H 1 0.722 0.020 . 2 . . . . 8 VAL HG11 . 19426 1 77 . 1 1 8 8 VAL HG12 H 1 0.722 0.020 . 2 . . . . 8 VAL HG12 . 19426 1 78 . 1 1 8 8 VAL HG13 H 1 0.722 0.020 . 2 . . . . 8 VAL HG13 . 19426 1 79 . 1 1 8 8 VAL HG21 H 1 0.722 0.020 . 2 . . . . 8 VAL HG21 . 19426 1 80 . 1 1 8 8 VAL HG22 H 1 0.722 0.020 . 2 . . . . 8 VAL HG22 . 19426 1 81 . 1 1 8 8 VAL HG23 H 1 0.722 0.020 . 2 . . . . 8 VAL HG23 . 19426 1 82 . 1 1 8 8 VAL C C 13 175.960 0.250 . 1 . . . . 8 VAL C . 19426 1 83 . 1 1 8 8 VAL CA C 13 62.279 0.250 . 1 . . . . 8 VAL CA . 19426 1 84 . 1 1 8 8 VAL CB C 13 32.517 0.250 . 1 . . . . 8 VAL CB . 19426 1 85 . 1 1 8 8 VAL CG1 C 13 20.748 0.250 . 1 . . . . 8 VAL CG1 . 19426 1 86 . 1 1 8 8 VAL CG2 C 13 20.465 0.250 . 1 . . . . 8 VAL CG2 . 19426 1 87 . 1 1 8 8 VAL N N 15 121.881 0.200 . 1 . . . . 8 VAL N . 19426 1 88 . 1 1 9 9 SER H H 1 8.292 0.020 . 1 . . . . 9 SER H . 19426 1 89 . 1 1 9 9 SER HA H 1 4.194 0.020 . 1 . . . . 9 SER HA . 19426 1 90 . 1 1 9 9 SER HB2 H 1 3.635 0.020 . 2 . . . . 9 SER HB2 . 19426 1 91 . 1 1 9 9 SER HB3 H 1 3.635 0.020 . 2 . . . . 9 SER HB3 . 19426 1 92 . 1 1 9 9 SER C C 13 174.315 0.250 . 1 . . . . 9 SER C . 19426 1 93 . 1 1 9 9 SER CA C 13 57.917 0.250 . 1 . . . . 9 SER CA . 19426 1 94 . 1 1 9 9 SER CB C 13 63.720 0.250 . 1 . . . . 9 SER CB . 19426 1 95 . 1 1 9 9 SER N N 15 119.841 0.200 . 1 . . . . 9 SER N . 19426 1 96 . 1 1 10 10 ALA H H 1 8.364 0.020 . 1 . . . . 10 ALA H . 19426 1 97 . 1 1 10 10 ALA HA H 1 4.054 0.020 . 1 . . . . 10 ALA HA . 19426 1 98 . 1 1 10 10 ALA HB1 H 1 1.118 0.020 . 1 . . . . 10 ALA HB1 . 19426 1 99 . 1 1 10 10 ALA HB2 H 1 1.118 0.020 . 1 . . . . 10 ALA HB2 . 19426 1 100 . 1 1 10 10 ALA HB3 H 1 1.118 0.020 . 1 . . . . 10 ALA HB3 . 19426 1 101 . 1 1 10 10 ALA C C 13 177.911 0.250 . 1 . . . . 10 ALA C . 19426 1 102 . 1 1 10 10 ALA CA C 13 52.741 0.250 . 1 . . . . 10 ALA CA . 19426 1 103 . 1 1 10 10 ALA CB C 13 18.867 0.250 . 1 . . . . 10 ALA CB . 19426 1 104 . 1 1 10 10 ALA N N 15 126.536 0.200 . 1 . . . . 10 ALA N . 19426 1 105 . 1 1 11 11 GLU H H 1 8.269 0.020 . 1 . . . . 11 GLU H . 19426 1 106 . 1 1 11 11 GLU HA H 1 4.013 0.020 . 1 . . . . 11 GLU HA . 19426 1 107 . 1 1 11 11 GLU HB2 H 1 1.706 0.020 . 2 . . . . 11 GLU HB2 . 19426 1 108 . 1 1 11 11 GLU HB3 H 1 1.706 0.020 . 2 . . . . 11 GLU HB3 . 19426 1 109 . 1 1 11 11 GLU HG2 H 1 2.108 0.020 . 2 . . . . 11 GLU HG2 . 19426 1 110 . 1 1 11 11 GLU HG3 H 1 2.108 0.020 . 2 . . . . 11 GLU HG3 . 19426 1 111 . 1 1 11 11 GLU CA C 13 56.843 0.250 . 1 . . . . 11 GLU CA . 19426 1 112 . 1 1 11 11 GLU CB C 13 29.923 0.250 . 1 . . . . 11 GLU CB . 19426 1 113 . 1 1 11 11 GLU CG C 13 36.042 0.250 . 1 . . . . 11 GLU CG . 19426 1 114 . 1 1 11 11 GLU N N 15 119.545 0.200 . 1 . . . . 11 GLU N . 19426 1 115 . 1 1 12 12 SER H H 1 8.100 0.020 . 1 . . . . 12 SER H . 19426 1 116 . 1 1 12 12 SER HA H 1 4.106 0.020 . 1 . . . . 12 SER HA . 19426 1 117 . 1 1 12 12 SER HB2 H 1 3.634 0.020 . 2 . . . . 12 SER HB2 . 19426 1 118 . 1 1 12 12 SER HB3 H 1 3.634 0.020 . 2 . . . . 12 SER HB3 . 19426 1 119 . 1 1 12 12 SER C C 13 174.612 0.250 . 1 . . . . 12 SER C . 19426 1 120 . 1 1 12 12 SER CA C 13 58.666 0.250 . 1 . . . . 12 SER CA . 19426 1 121 . 1 1 12 12 SER CB C 13 63.541 0.250 . 1 . . . . 12 SER CB . 19426 1 122 . 1 1 12 12 SER N N 15 116.113 0.200 . 1 . . . . 12 SER N . 19426 1 123 . 1 1 13 13 SER H H 1 8.208 0.020 . 1 . . . . 13 SER H . 19426 1 124 . 1 1 13 13 SER HA H 1 4.212 0.020 . 1 . . . . 13 SER HA . 19426 1 125 . 1 1 13 13 SER HB2 H 1 3.676 0.020 . 2 . . . . 13 SER HB2 . 19426 1 126 . 1 1 13 13 SER HB3 H 1 3.676 0.020 . 2 . . . . 13 SER HB3 . 19426 1 127 . 1 1 13 13 SER C C 13 174.941 0.250 . 1 . . . . 13 SER C . 19426 1 128 . 1 1 13 13 SER CA C 13 58.529 0.250 . 1 . . . . 13 SER CA . 19426 1 129 . 1 1 13 13 SER CB C 13 63.589 0.250 . 1 . . . . 13 SER CB . 19426 1 130 . 1 1 13 13 SER N N 15 117.707 0.200 . 1 . . . . 13 SER N . 19426 1 131 . 1 1 14 14 GLY H H 1 8.282 0.020 . 1 . . . . 14 GLY H . 19426 1 132 . 1 1 14 14 GLY HA2 H 1 3.777 0.020 . 2 . . . . 14 GLY HA2 . 19426 1 133 . 1 1 14 14 GLY HA3 H 1 3.777 0.020 . 2 . . . . 14 GLY HA3 . 19426 1 134 . 1 1 14 14 GLY CA C 13 45.200 0.250 . 1 . . . . 14 GLY CA . 19426 1 135 . 1 1 14 14 GLY N N 15 110.666 0.200 . 1 . . . . 14 GLY N . 19426 1 136 . 1 1 15 15 CYS HA H 1 4.443 0.020 . 1 . . . . 15 CYS HA . 19426 1 137 . 1 1 15 15 CYS HB2 H 1 2.153 0.020 . 2 . . . . 15 CYS HB2 . 19426 1 138 . 1 1 15 15 CYS HB3 H 1 2.078 0.020 . 2 . . . . 15 CYS HB3 . 19426 1 139 . 1 1 15 15 CYS CA C 13 52.907 0.250 . 1 . . . . 15 CYS CA . 19426 1 140 . 1 1 15 15 CYS CB C 13 31.671 0.250 . 1 . . . . 15 CYS CB . 19426 1 141 . 1 1 16 16 ASN HA H 1 4.527 0.020 . 1 . . . . 16 ASN HA . 19426 1 142 . 1 1 16 16 ASN HB2 H 1 2.598 0.020 . 2 . . . . 16 ASN HB2 . 19426 1 143 . 1 1 16 16 ASN HB3 H 1 2.530 0.020 . 2 . . . . 16 ASN HB3 . 19426 1 144 . 1 1 16 16 ASN C C 13 175.116 0.250 . 1 . . . . 16 ASN C . 19426 1 145 . 1 1 16 16 ASN CA C 13 53.170 0.250 . 1 . . . . 16 ASN CA . 19426 1 146 . 1 1 16 16 ASN CB C 13 38.578 0.250 . 1 . . . . 16 ASN CB . 19426 1 147 . 1 1 17 17 SER H H 1 8.049 0.020 . 1 . . . . 17 SER H . 19426 1 148 . 1 1 17 17 SER HA H 1 4.208 0.020 . 1 . . . . 17 SER HA . 19426 1 149 . 1 1 17 17 SER HB2 H 1 3.586 0.020 . 2 . . . . 17 SER HB2 . 19426 1 150 . 1 1 17 17 SER HB3 H 1 3.586 0.020 . 2 . . . . 17 SER HB3 . 19426 1 151 . 1 1 17 17 SER C C 13 175.748 0.250 . 1 . . . . 17 SER C . 19426 1 152 . 1 1 17 17 SER CA C 13 58.789 0.250 . 1 . . . . 17 SER CA . 19426 1 153 . 1 1 17 17 SER CB C 13 63.395 0.250 . 1 . . . . 17 SER CB . 19426 1 154 . 1 1 17 17 SER N N 15 115.744 0.200 . 1 . . . . 17 SER N . 19426 1 155 . 1 1 18 18 HIS H H 1 8.363 0.020 . 1 . . . . 18 HIS H . 19426 1 156 . 1 1 18 18 HIS HA H 1 4.358 0.020 . 1 . . . . 18 HIS HA . 19426 1 157 . 1 1 18 18 HIS HB2 H 1 2.814 0.020 . 2 . . . . 18 HIS HB2 . 19426 1 158 . 1 1 18 18 HIS HB3 H 1 2.846 0.020 . 2 . . . . 18 HIS HB3 . 19426 1 159 . 1 1 18 18 HIS C C 13 173.953 0.250 . 1 . . . . 18 HIS C . 19426 1 160 . 1 1 18 18 HIS CA C 13 56.054 0.250 . 1 . . . . 18 HIS CA . 19426 1 161 . 1 1 18 18 HIS CB C 13 30.328 0.250 . 1 . . . . 18 HIS CB . 19426 1 162 . 1 1 18 18 HIS N N 15 120.366 0.200 . 1 . . . . 18 HIS N . 19426 1 163 . 1 1 19 19 MET HA H 1 3.877 0.020 . 1 . . . . 19 MET HA . 19426 1 164 . 1 1 19 19 MET HB2 H 1 1.795 0.020 . 2 . . . . 19 MET HB2 . 19426 1 165 . 1 1 19 19 MET HB3 H 1 1.795 0.020 . 2 . . . . 19 MET HB3 . 19426 1 166 . 1 1 19 19 MET HE1 H 1 1.784 0.020 . 1 . . . . 19 MET HE1 . 19426 1 167 . 1 1 19 19 MET HE2 H 1 1.784 0.020 . 1 . . . . 19 MET HE2 . 19426 1 168 . 1 1 19 19 MET HE3 H 1 1.784 0.020 . 1 . . . . 19 MET HE3 . 19426 1 169 . 1 1 19 19 MET HG2 H 1 2.295 0.020 . 2 . . . . 19 MET HG2 . 19426 1 170 . 1 1 19 19 MET HG3 H 1 2.295 0.020 . 2 . . . . 19 MET HG3 . 19426 1 171 . 1 1 19 19 MET CA C 13 62.090 0.250 . 1 . . . . 19 MET CA . 19426 1 172 . 1 1 19 19 MET CB C 13 32.221 0.250 . 1 . . . . 19 MET CB . 19426 1 173 . 1 1 19 19 MET CE C 13 17.001 0.250 . 1 . . . . 19 MET CE . 19426 1 174 . 1 1 19 19 MET CG C 13 30.969 0.250 . 1 . . . . 19 MET CG . 19426 1 175 . 1 1 20 20 PRO HA H 1 4.109 0.020 . 1 . . . . 20 PRO HA . 19426 1 176 . 1 1 20 20 PRO HB2 H 1 1.980 0.020 . 2 . . . . 20 PRO HB2 . 19426 1 177 . 1 1 20 20 PRO HB3 H 1 1.515 0.020 . 2 . . . . 20 PRO HB3 . 19426 1 178 . 1 1 20 20 PRO HD2 H 1 3.339 0.020 . 2 . . . . 20 PRO HD2 . 19426 1 179 . 1 1 20 20 PRO HD3 H 1 3.320 0.020 . 2 . . . . 20 PRO HD3 . 19426 1 180 . 1 1 20 20 PRO HG2 H 1 1.699 0.020 . 2 . . . . 20 PRO HG2 . 19426 1 181 . 1 1 20 20 PRO HG3 H 1 1.699 0.020 . 2 . . . . 20 PRO HG3 . 19426 1 182 . 1 1 20 20 PRO C C 13 176.351 0.250 . 1 . . . . 20 PRO C . 19426 1 183 . 1 1 20 20 PRO CA C 13 63.007 0.250 . 1 . . . . 20 PRO CA . 19426 1 184 . 1 1 20 20 PRO CB C 13 31.721 0.010 . 1 . . . . 20 PRO CB . 19426 1 185 . 1 1 20 20 PRO CD C 13 49.203 0.002 . 1 . . . . 20 PRO CD . 19426 1 186 . 1 1 20 20 PRO CG C 13 27.211 0.250 . 1 . . . . 20 PRO CG . 19426 1 187 . 1 1 21 21 TYR H H 1 8.203 0.020 . 1 . . . . 21 TYR H . 19426 1 188 . 1 1 21 21 TYR HA H 1 4.231 0.020 . 1 . . . . 21 TYR HA . 19426 1 189 . 1 1 21 21 TYR HB2 H 1 2.806 0.020 . 2 . . . . 21 TYR HB2 . 19426 1 190 . 1 1 21 21 TYR HB3 H 1 2.806 0.020 . 2 . . . . 21 TYR HB3 . 19426 1 191 . 1 1 21 21 TYR C C 13 176.672 0.250 . 1 . . . . 21 TYR C . 19426 1 192 . 1 1 21 21 TYR CA C 13 58.425 0.250 . 1 . . . . 21 TYR CA . 19426 1 193 . 1 1 21 21 TYR CB C 13 38.196 0.250 . 1 . . . . 21 TYR CB . 19426 1 194 . 1 1 21 21 TYR N N 15 120.596 0.200 . 1 . . . . 21 TYR N . 19426 1 195 . 1 1 22 22 GLY H H 1 8.178 0.020 . 1 . . . . 22 GLY H . 19426 1 196 . 1 1 22 22 GLY HA2 H 1 3.757 0.020 . 2 . . . . 22 GLY HA2 . 19426 1 197 . 1 1 22 22 GLY HA3 H 1 3.757 0.020 . 2 . . . . 22 GLY HA3 . 19426 1 198 . 1 1 22 22 GLY C C 13 174.324 0.250 . 1 . . . . 22 GLY C . 19426 1 199 . 1 1 22 22 GLY CA C 13 45.023 0.250 . 1 . . . . 22 GLY CA . 19426 1 200 . 1 1 22 22 GLY N N 15 111.394 0.200 . 1 . . . . 22 GLY N . 19426 1 201 . 1 1 23 23 TYR H H 1 7.889 0.020 . 1 . . . . 23 TYR H . 19426 1 202 . 1 1 23 23 TYR HA H 1 4.016 0.020 . 1 . . . . 23 TYR HA . 19426 1 203 . 1 1 23 23 TYR HB2 H 1 2.762 0.020 . 2 . . . . 23 TYR HB2 . 19426 1 204 . 1 1 23 23 TYR HB3 H 1 2.762 0.020 . 2 . . . . 23 TYR HB3 . 19426 1 205 . 1 1 23 23 TYR C C 13 177.107 0.250 . 1 . . . . 23 TYR C . 19426 1 206 . 1 1 23 23 TYR CA C 13 60.084 0.250 . 1 . . . . 23 TYR CA . 19426 1 207 . 1 1 23 23 TYR CB C 13 38.232 0.250 . 1 . . . . 23 TYR CB . 19426 1 208 . 1 1 23 23 TYR N N 15 120.758 0.200 . 1 . . . . 23 TYR N . 19426 1 209 . 1 1 24 24 ALA H H 1 8.267 0.020 . 1 . . . . 24 ALA H . 19426 1 210 . 1 1 24 24 ALA HA H 1 4.001 0.020 . 1 . . . . 24 ALA HA . 19426 1 211 . 1 1 24 24 ALA HB1 H 1 1.230 0.020 . 1 . . . . 24 ALA HB1 . 19426 1 212 . 1 1 24 24 ALA HB2 H 1 1.230 0.020 . 1 . . . . 24 ALA HB2 . 19426 1 213 . 1 1 24 24 ALA HB3 H 1 1.230 0.020 . 1 . . . . 24 ALA HB3 . 19426 1 214 . 1 1 24 24 ALA C C 13 179.211 0.250 . 1 . . . . 24 ALA C . 19426 1 215 . 1 1 24 24 ALA CA C 13 54.122 0.250 . 1 . . . . 24 ALA CA . 19426 1 216 . 1 1 24 24 ALA CB C 13 17.887 0.250 . 1 . . . . 24 ALA CB . 19426 1 217 . 1 1 24 24 ALA N N 15 123.775 0.200 . 1 . . . . 24 ALA N . 19426 1 218 . 1 1 25 25 ALA H H 1 7.973 0.020 . 1 . . . . 25 ALA H . 19426 1 219 . 1 1 25 25 ALA HA H 1 3.809 0.020 . 1 . . . . 25 ALA HA . 19426 1 220 . 1 1 25 25 ALA HB1 H 1 1.143 0.020 . 1 . . . . 25 ALA HB1 . 19426 1 221 . 1 1 25 25 ALA HB2 H 1 1.143 0.020 . 1 . . . . 25 ALA HB2 . 19426 1 222 . 1 1 25 25 ALA HB3 H 1 1.143 0.020 . 1 . . . . 25 ALA HB3 . 19426 1 223 . 1 1 25 25 ALA C C 13 180.193 0.250 . 1 . . . . 25 ALA C . 19426 1 224 . 1 1 25 25 ALA CA C 13 54.354 0.250 . 1 . . . . 25 ALA CA . 19426 1 225 . 1 1 25 25 ALA CB C 13 18.024 0.250 . 1 . . . . 25 ALA CB . 19426 1 226 . 1 1 25 25 ALA N N 15 121.642 0.200 . 1 . . . . 25 ALA N . 19426 1 227 . 1 1 26 26 GLN H H 1 7.936 0.020 . 1 . . . . 26 GLN H . 19426 1 228 . 1 1 26 26 GLN HA H 1 3.878 0.020 . 1 . . . . 26 GLN HA . 19426 1 229 . 1 1 26 26 GLN HB2 H 1 1.820 0.020 . 2 . . . . 26 GLN HB2 . 19426 1 230 . 1 1 26 26 GLN HB3 H 1 1.820 0.020 . 2 . . . . 26 GLN HB3 . 19426 1 231 . 1 1 26 26 GLN HG2 H 1 2.181 0.020 . 2 . . . . 26 GLN HG2 . 19426 1 232 . 1 1 26 26 GLN HG3 H 1 2.097 0.020 . 2 . . . . 26 GLN HG3 . 19426 1 233 . 1 1 26 26 GLN C C 13 177.591 0.250 . 1 . . . . 26 GLN C . 19426 1 234 . 1 1 26 26 GLN CA C 13 57.822 0.250 . 1 . . . . 26 GLN CA . 19426 1 235 . 1 1 26 26 GLN CB C 13 28.128 0.250 . 1 . . . . 26 GLN CB . 19426 1 236 . 1 1 26 26 GLN CG C 13 33.717 0.250 . 1 . . . . 26 GLN CG . 19426 1 237 . 1 1 26 26 GLN N N 15 119.052 0.200 . 1 . . . . 26 GLN N . 19426 1 238 . 1 1 27 27 ALA H H 1 7.967 0.020 . 1 . . . . 27 ALA H . 19426 1 239 . 1 1 27 27 ALA HA H 1 3.815 0.020 . 1 . . . . 27 ALA HA . 19426 1 240 . 1 1 27 27 ALA HB1 H 1 1.228 0.020 . 1 . . . . 27 ALA HB1 . 19426 1 241 . 1 1 27 27 ALA HB2 H 1 1.228 0.020 . 1 . . . . 27 ALA HB2 . 19426 1 242 . 1 1 27 27 ALA HB3 H 1 1.228 0.020 . 1 . . . . 27 ALA HB3 . 19426 1 243 . 1 1 27 27 ALA C C 13 180.122 0.250 . 1 . . . . 27 ALA C . 19426 1 244 . 1 1 27 27 ALA CA C 13 54.584 0.250 . 1 . . . . 27 ALA CA . 19426 1 245 . 1 1 27 27 ALA CB C 13 17.638 0.250 . 1 . . . . 27 ALA CB . 19426 1 246 . 1 1 27 27 ALA N N 15 123.368 0.200 . 1 . . . . 27 ALA N . 19426 1 247 . 1 1 28 28 ARG H H 1 8.127 0.020 . 1 . . . . 28 ARG H . 19426 1 248 . 1 1 28 28 ARG HA H 1 3.865 0.020 . 1 . . . . 28 ARG HA . 19426 1 249 . 1 1 28 28 ARG HB2 H 1 1.860 0.020 . 2 . . . . 28 ARG HB2 . 19426 1 250 . 1 1 28 28 ARG HB3 H 1 1.860 0.020 . 2 . . . . 28 ARG HB3 . 19426 1 251 . 1 1 28 28 ARG HD2 H 1 3.034 0.020 . 2 . . . . 28 ARG HD2 . 19426 1 252 . 1 1 28 28 ARG HD3 H 1 3.034 0.020 . 2 . . . . 28 ARG HD3 . 19426 1 253 . 1 1 28 28 ARG HG2 H 1 1.576 0.020 . 2 . . . . 28 ARG HG2 . 19426 1 254 . 1 1 28 28 ARG HG3 H 1 1.576 0.020 . 2 . . . . 28 ARG HG3 . 19426 1 255 . 1 1 28 28 ARG C C 13 178.411 0.250 . 1 . . . . 28 ARG C . 19426 1 256 . 1 1 28 28 ARG CA C 13 58.515 0.250 . 1 . . . . 28 ARG CA . 19426 1 257 . 1 1 28 28 ARG CB C 13 29.363 0.250 . 1 . . . . 28 ARG CB . 19426 1 258 . 1 1 28 28 ARG CD C 13 43.033 0.250 . 1 . . . . 28 ARG CD . 19426 1 259 . 1 1 28 28 ARG CG C 13 27.354 0.250 . 1 . . . . 28 ARG CG . 19426 1 260 . 1 1 28 28 ARG N N 15 118.504 0.200 . 1 . . . . 28 ARG N . 19426 1 261 . 1 1 29 29 ALA H H 1 7.786 0.020 . 1 . . . . 29 ALA H . 19426 1 262 . 1 1 29 29 ALA HA H 1 3.861 0.020 . 1 . . . . 29 ALA HA . 19426 1 263 . 1 1 29 29 ALA HB1 H 1 1.143 0.020 . 1 . . . . 29 ALA HB1 . 19426 1 264 . 1 1 29 29 ALA HB2 H 1 1.143 0.020 . 1 . . . . 29 ALA HB2 . 19426 1 265 . 1 1 29 29 ALA HB3 H 1 1.143 0.020 . 1 . . . . 29 ALA HB3 . 19426 1 266 . 1 1 29 29 ALA C C 13 179.807 0.250 . 1 . . . . 29 ALA C . 19426 1 267 . 1 1 29 29 ALA CA C 13 54.810 0.250 . 1 . . . . 29 ALA CA . 19426 1 268 . 1 1 29 29 ALA CB C 13 17.756 0.250 . 1 . . . . 29 ALA CB . 19426 1 269 . 1 1 29 29 ALA N N 15 123.037 0.200 . 1 . . . . 29 ALA N . 19426 1 270 . 1 1 30 30 ARG H H 1 7.992 0.020 . 1 . . . . 30 ARG H . 19426 1 271 . 1 1 30 30 ARG HA H 1 3.898 0.020 . 1 . . . . 30 ARG HA . 19426 1 272 . 1 1 30 30 ARG HB2 H 1 1.766 0.020 . 2 . . . . 30 ARG HB2 . 19426 1 273 . 1 1 30 30 ARG HB3 H 1 1.766 0.020 . 2 . . . . 30 ARG HB3 . 19426 1 274 . 1 1 30 30 ARG HD2 H 1 3.002 0.020 . 2 . . . . 30 ARG HD2 . 19426 1 275 . 1 1 30 30 ARG HD3 H 1 3.002 0.020 . 2 . . . . 30 ARG HD3 . 19426 1 276 . 1 1 30 30 ARG HG2 H 1 1.540 0.020 . 2 . . . . 30 ARG HG2 . 19426 1 277 . 1 1 30 30 ARG HG3 H 1 1.540 0.020 . 2 . . . . 30 ARG HG3 . 19426 1 278 . 1 1 30 30 ARG C C 13 178.760 0.250 . 1 . . . . 30 ARG C . 19426 1 279 . 1 1 30 30 ARG CA C 13 58.570 0.250 . 1 . . . . 30 ARG CA . 19426 1 280 . 1 1 30 30 ARG CB C 13 29.959 0.250 . 1 . . . . 30 ARG CB . 19426 1 281 . 1 1 30 30 ARG CD C 13 43.100 0.250 . 1 . . . . 30 ARG CD . 19426 1 282 . 1 1 30 30 ARG CG C 13 27.285 0.250 . 1 . . . . 30 ARG CG . 19426 1 283 . 1 1 30 30 ARG N N 15 118.730 0.200 . 1 . . . . 30 ARG N . 19426 1 284 . 1 1 31 31 GLU H H 1 7.831 0.020 . 1 . . . . 31 GLU H . 19426 1 285 . 1 1 31 31 GLU HA H 1 3.958 0.020 . 1 . . . . 31 GLU HA . 19426 1 286 . 1 1 31 31 GLU HB2 H 1 1.837 0.020 . 2 . . . . 31 GLU HB2 . 19426 1 287 . 1 1 31 31 GLU HB3 H 1 1.837 0.020 . 2 . . . . 31 GLU HB3 . 19426 1 288 . 1 1 31 31 GLU HG2 H 1 2.092 0.020 . 2 . . . . 31 GLU HG2 . 19426 1 289 . 1 1 31 31 GLU HG3 H 1 2.092 0.020 . 2 . . . . 31 GLU HG3 . 19426 1 290 . 1 1 31 31 GLU C C 13 177.994 0.250 . 1 . . . . 31 GLU C . 19426 1 291 . 1 1 31 31 GLU CA C 13 58.402 0.250 . 1 . . . . 31 GLU CA . 19426 1 292 . 1 1 31 31 GLU CB C 13 29.156 0.250 . 1 . . . . 31 GLU CB . 19426 1 293 . 1 1 31 31 GLU CG C 13 36.063 0.250 . 1 . . . . 31 GLU CG . 19426 1 294 . 1 1 31 31 GLU N N 15 120.757 0.200 . 1 . . . . 31 GLU N . 19426 1 295 . 1 1 32 32 ARG H H 1 7.980 0.020 . 1 . . . . 32 ARG H . 19426 1 296 . 1 1 32 32 ARG HA H 1 4.082 0.020 . 1 . . . . 32 ARG HA . 19426 1 297 . 1 1 32 32 ARG HB2 H 1 1.725 0.020 . 2 . . . . 32 ARG HB2 . 19426 1 298 . 1 1 32 32 ARG HB3 H 1 1.725 0.020 . 2 . . . . 32 ARG HB3 . 19426 1 299 . 1 1 32 32 ARG HD2 H 1 2.974 0.020 . 2 . . . . 32 ARG HD2 . 19426 1 300 . 1 1 32 32 ARG HD3 H 1 2.974 0.020 . 2 . . . . 32 ARG HD3 . 19426 1 301 . 1 1 32 32 ARG HG2 H 1 1.435 0.020 . 2 . . . . 32 ARG HG2 . 19426 1 302 . 1 1 32 32 ARG HG3 H 1 1.435 0.020 . 2 . . . . 32 ARG HG3 . 19426 1 303 . 1 1 32 32 ARG C C 13 179.118 0.250 . 1 . . . . 32 ARG C . 19426 1 304 . 1 1 32 32 ARG CA C 13 58.806 0.250 . 1 . . . . 32 ARG CA . 19426 1 305 . 1 1 32 32 ARG CB C 13 29.935 0.250 . 1 . . . . 32 ARG CB . 19426 1 306 . 1 1 32 32 ARG CD C 13 43.142 0.250 . 1 . . . . 32 ARG CD . 19426 1 307 . 1 1 32 32 ARG CG C 13 27.357 0.250 . 1 . . . . 32 ARG CG . 19426 1 308 . 1 1 32 32 ARG N N 15 120.977 0.200 . 1 . . . . 32 ARG N . 19426 1 309 . 1 1 33 33 GLU H H 1 7.880 0.020 . 1 . . . . 33 GLU H . 19426 1 310 . 1 1 33 33 GLU HA H 1 3.878 0.020 . 1 . . . . 33 GLU HA . 19426 1 311 . 1 1 33 33 GLU HB2 H 1 1.883 0.020 . 2 . . . . 33 GLU HB2 . 19426 1 312 . 1 1 33 33 GLU HB3 H 1 1.883 0.020 . 2 . . . . 33 GLU HB3 . 19426 1 313 . 1 1 33 33 GLU HG2 H 1 2.092 0.020 . 2 . . . . 33 GLU HG2 . 19426 1 314 . 1 1 33 33 GLU HG3 H 1 2.092 0.020 . 2 . . . . 33 GLU HG3 . 19426 1 315 . 1 1 33 33 GLU C C 13 178.116 0.250 . 1 . . . . 33 GLU C . 19426 1 316 . 1 1 33 33 GLU CA C 13 58.543 0.250 . 1 . . . . 33 GLU CA . 19426 1 317 . 1 1 33 33 GLU CB C 13 29.098 0.250 . 1 . . . . 33 GLU CB . 19426 1 318 . 1 1 33 33 GLU CG C 13 35.290 0.250 . 1 . . . . 33 GLU CG . 19426 1 319 . 1 1 33 33 GLU N N 15 120.244 0.200 . 1 . . . . 33 GLU N . 19426 1 320 . 1 1 34 34 ARG H H 1 7.942 0.020 . 1 . . . . 34 ARG H . 19426 1 321 . 1 1 34 34 ARG HA H 1 3.818 0.020 . 1 . . . . 34 ARG HA . 19426 1 322 . 1 1 34 34 ARG HB2 H 1 1.612 0.020 . 2 . . . . 34 ARG HB2 . 19426 1 323 . 1 1 34 34 ARG HB3 H 1 1.612 0.020 . 2 . . . . 34 ARG HB3 . 19426 1 324 . 1 1 34 34 ARG HD2 H 1 2.952 0.020 . 2 . . . . 34 ARG HD2 . 19426 1 325 . 1 1 34 34 ARG HD3 H 1 2.952 0.020 . 2 . . . . 34 ARG HD3 . 19426 1 326 . 1 1 34 34 ARG HG2 H 1 1.392 0.020 . 2 . . . . 34 ARG HG2 . 19426 1 327 . 1 1 34 34 ARG HG3 H 1 1.392 0.020 . 2 . . . . 34 ARG HG3 . 19426 1 328 . 1 1 34 34 ARG C C 13 179.083 0.250 . 1 . . . . 34 ARG C . 19426 1 329 . 1 1 34 34 ARG CA C 13 59.141 0.250 . 1 . . . . 34 ARG CA . 19426 1 330 . 1 1 34 34 ARG CB C 13 30.131 0.250 . 1 . . . . 34 ARG CB . 19426 1 331 . 1 1 34 34 ARG CD C 13 43.167 0.250 . 1 . . . . 34 ARG CD . 19426 1 332 . 1 1 34 34 ARG CG C 13 27.223 0.250 . 1 . . . . 34 ARG CG . 19426 1 333 . 1 1 34 34 ARG N N 15 119.637 0.200 . 1 . . . . 34 ARG N . 19426 1 334 . 1 1 35 35 LEU H H 1 8.021 0.020 . 1 . . . . 35 LEU H . 19426 1 335 . 1 1 35 35 LEU HA H 1 3.955 0.020 . 1 . . . . 35 LEU HA . 19426 1 336 . 1 1 35 35 LEU HB2 H 1 1.537 0.020 . 2 . . . . 35 LEU HB2 . 19426 1 337 . 1 1 35 35 LEU HB3 H 1 1.363 0.020 . 2 . . . . 35 LEU HB3 . 19426 1 338 . 1 1 35 35 LEU HD11 H 1 0.680 0.020 . 2 . . . . 35 LEU HD11 . 19426 1 339 . 1 1 35 35 LEU HD12 H 1 0.680 0.020 . 2 . . . . 35 LEU HD12 . 19426 1 340 . 1 1 35 35 LEU HD13 H 1 0.680 0.020 . 2 . . . . 35 LEU HD13 . 19426 1 341 . 1 1 35 35 LEU HD21 H 1 0.645 0.020 . 2 . . . . 35 LEU HD21 . 19426 1 342 . 1 1 35 35 LEU HD22 H 1 0.645 0.020 . 2 . . . . 35 LEU HD22 . 19426 1 343 . 1 1 35 35 LEU HD23 H 1 0.645 0.020 . 2 . . . . 35 LEU HD23 . 19426 1 344 . 1 1 35 35 LEU HG H 1 1.456 0.020 . 1 . . . . 35 LEU HG . 19426 1 345 . 1 1 35 35 LEU C C 13 178.697 0.250 . 1 . . . . 35 LEU C . 19426 1 346 . 1 1 35 35 LEU CA C 13 56.853 0.250 . 1 . . . . 35 LEU CA . 19426 1 347 . 1 1 35 35 LEU CB C 13 41.671 0.250 . 1 . . . . 35 LEU CB . 19426 1 348 . 1 1 35 35 LEU CD1 C 13 24.566 0.250 . 1 . . . . 35 LEU CD1 . 19426 1 349 . 1 1 35 35 LEU CD2 C 13 23.332 0.250 . 1 . . . . 35 LEU CD2 . 19426 1 350 . 1 1 35 35 LEU CG C 13 26.750 0.250 . 1 . . . . 35 LEU CG . 19426 1 351 . 1 1 35 35 LEU N N 15 120.834 0.200 . 1 . . . . 35 LEU N . 19426 1 352 . 1 1 36 36 ALA H H 1 7.829 0.020 . 1 . . . . 36 ALA H . 19426 1 353 . 1 1 36 36 ALA HA H 1 3.886 0.020 . 1 . . . . 36 ALA HA . 19426 1 354 . 1 1 36 36 ALA HB1 H 1 1.223 0.020 . 1 . . . . 36 ALA HB1 . 19426 1 355 . 1 1 36 36 ALA HB2 H 1 1.223 0.020 . 1 . . . . 36 ALA HB2 . 19426 1 356 . 1 1 36 36 ALA HB3 H 1 1.223 0.020 . 1 . . . . 36 ALA HB3 . 19426 1 357 . 1 1 36 36 ALA C C 13 180.188 0.250 . 1 . . . . 36 ALA C . 19426 1 358 . 1 1 36 36 ALA CA C 13 54.557 0.250 . 1 . . . . 36 ALA CA . 19426 1 359 . 1 1 36 36 ALA CB C 13 17.769 0.250 . 1 . . . . 36 ALA CB . 19426 1 360 . 1 1 36 36 ALA N N 15 122.372 0.200 . 1 . . . . 36 ALA N . 19426 1 361 . 1 1 37 37 HIS H H 1 7.930 0.020 . 1 . . . . 37 HIS H . 19426 1 362 . 1 1 37 37 HIS HA H 1 4.240 0.020 . 1 . . . . 37 HIS HA . 19426 1 363 . 1 1 37 37 HIS HB2 H 1 2.986 0.020 . 2 . . . . 37 HIS HB2 . 19426 1 364 . 1 1 37 37 HIS HB3 H 1 2.986 0.020 . 2 . . . . 37 HIS HB3 . 19426 1 365 . 1 1 37 37 HIS CA C 13 58.549 0.250 . 1 . . . . 37 HIS CA . 19426 1 366 . 1 1 37 37 HIS CB C 13 30.233 0.250 . 1 . . . . 37 HIS CB . 19426 1 367 . 1 1 37 37 HIS N N 15 118.796 0.200 . 1 . . . . 37 HIS N . 19426 1 368 . 1 1 38 38 SER H H 1 8.156 0.020 . 1 . . . . 38 SER H . 19426 1 369 . 1 1 38 38 SER HA H 1 4.028 0.020 . 1 . . . . 38 SER HA . 19426 1 370 . 1 1 38 38 SER HB2 H 1 3.786 0.020 . 2 . . . . 38 SER HB2 . 19426 1 371 . 1 1 38 38 SER HB3 H 1 3.786 0.020 . 2 . . . . 38 SER HB3 . 19426 1 372 . 1 1 38 38 SER C C 13 176.636 0.250 . 1 . . . . 38 SER C . 19426 1 373 . 1 1 38 38 SER CA C 13 60.376 0.250 . 1 . . . . 38 SER CA . 19426 1 374 . 1 1 38 38 SER CB C 13 62.749 0.250 . 1 . . . . 38 SER CB . 19426 1 375 . 1 1 38 38 SER N N 15 116.478 0.200 . 1 . . . . 38 SER N . 19426 1 376 . 1 1 39 39 ARG H H 1 8.250 0.020 . 1 . . . . 39 ARG H . 19426 1 377 . 1 1 39 39 ARG HA H 1 3.999 0.020 . 1 . . . . 39 ARG HA . 19426 1 378 . 1 1 39 39 ARG HB2 H 1 1.593 0.020 . 2 . . . . 39 ARG HB2 . 19426 1 379 . 1 1 39 39 ARG HB3 H 1 1.593 0.020 . 2 . . . . 39 ARG HB3 . 19426 1 380 . 1 1 39 39 ARG HD2 H 1 2.899 0.020 . 2 . . . . 39 ARG HD2 . 19426 1 381 . 1 1 39 39 ARG HD3 H 1 2.899 0.020 . 2 . . . . 39 ARG HD3 . 19426 1 382 . 1 1 39 39 ARG HG2 H 1 1.364 0.020 . 2 . . . . 39 ARG HG2 . 19426 1 383 . 1 1 39 39 ARG HG3 H 1 1.364 0.020 . 2 . . . . 39 ARG HG3 . 19426 1 384 . 1 1 39 39 ARG C C 13 178.246 0.250 . 1 . . . . 39 ARG C . 19426 1 385 . 1 1 39 39 ARG CA C 13 58.383 0.250 . 1 . . . . 39 ARG CA . 19426 1 386 . 1 1 39 39 ARG CB C 13 30.096 0.250 . 1 . . . . 39 ARG CB . 19426 1 387 . 1 1 39 39 ARG CD C 13 43.090 0.250 . 1 . . . . 39 ARG CD . 19426 1 388 . 1 1 39 39 ARG CG C 13 27.134 0.250 . 1 . . . . 39 ARG CG . 19426 1 389 . 1 1 39 39 ARG N N 15 123.081 0.200 . 1 . . . . 39 ARG N . 19426 1 390 . 1 1 40 40 ALA H H 1 7.921 0.020 . 1 . . . . 40 ALA H . 19426 1 391 . 1 1 40 40 ALA HA H 1 3.993 0.020 . 1 . . . . 40 ALA HA . 19426 1 392 . 1 1 40 40 ALA HB1 H 1 1.172 0.020 . 1 . . . . 40 ALA HB1 . 19426 1 393 . 1 1 40 40 ALA HB2 H 1 1.172 0.020 . 1 . . . . 40 ALA HB2 . 19426 1 394 . 1 1 40 40 ALA HB3 H 1 1.172 0.020 . 1 . . . . 40 ALA HB3 . 19426 1 395 . 1 1 40 40 ALA C C 13 179.223 0.250 . 1 . . . . 40 ALA C . 19426 1 396 . 1 1 40 40 ALA CA C 13 54.058 0.250 . 1 . . . . 40 ALA CA . 19426 1 397 . 1 1 40 40 ALA CB C 13 17.910 0.250 . 1 . . . . 40 ALA CB . 19426 1 398 . 1 1 40 40 ALA N N 15 123.495 0.200 . 1 . . . . 40 ALA N . 19426 1 399 . 1 1 41 41 ALA H H 1 7.828 0.020 . 1 . . . . 41 ALA H . 19426 1 400 . 1 1 41 41 ALA HA H 1 3.996 0.020 . 1 . . . . 41 ALA HA . 19426 1 401 . 1 1 41 41 ALA HB1 H 1 1.228 0.020 . 1 . . . . 41 ALA HB1 . 19426 1 402 . 1 1 41 41 ALA HB2 H 1 1.228 0.020 . 1 . . . . 41 ALA HB2 . 19426 1 403 . 1 1 41 41 ALA HB3 H 1 1.228 0.020 . 1 . . . . 41 ALA HB3 . 19426 1 404 . 1 1 41 41 ALA C C 13 179.570 0.250 . 1 . . . . 41 ALA C . 19426 1 405 . 1 1 41 41 ALA CA C 13 53.794 0.250 . 1 . . . . 41 ALA CA . 19426 1 406 . 1 1 41 41 ALA CB C 13 17.951 0.250 . 1 . . . . 41 ALA CB . 19426 1 407 . 1 1 41 41 ALA N N 15 121.449 0.200 . 1 . . . . 41 ALA N . 19426 1 408 . 1 1 42 42 ALA H H 1 8.054 0.020 . 1 . . . . 42 ALA H . 19426 1 409 . 1 1 42 42 ALA HA H 1 3.917 0.020 . 1 . . . . 42 ALA HA . 19426 1 410 . 1 1 42 42 ALA HB1 H 1 1.187 0.020 . 1 . . . . 42 ALA HB1 . 19426 1 411 . 1 1 42 42 ALA HB2 H 1 1.187 0.020 . 1 . . . . 42 ALA HB2 . 19426 1 412 . 1 1 42 42 ALA HB3 H 1 1.187 0.020 . 1 . . . . 42 ALA HB3 . 19426 1 413 . 1 1 42 42 ALA C C 13 179.624 0.250 . 1 . . . . 42 ALA C . 19426 1 414 . 1 1 42 42 ALA CA C 13 53.962 0.250 . 1 . . . . 42 ALA CA . 19426 1 415 . 1 1 42 42 ALA CB C 13 17.912 0.250 . 1 . . . . 42 ALA CB . 19426 1 416 . 1 1 42 42 ALA N N 15 122.626 0.200 . 1 . . . . 42 ALA N . 19426 1 417 . 1 1 43 43 ALA H H 1 7.882 0.020 . 1 . . . . 43 ALA H . 19426 1 418 . 1 1 43 43 ALA HA H 1 4.021 0.020 . 1 . . . . 43 ALA HA . 19426 1 419 . 1 1 43 43 ALA HB1 H 1 1.229 0.020 . 1 . . . . 43 ALA HB1 . 19426 1 420 . 1 1 43 43 ALA HB2 H 1 1.229 0.020 . 1 . . . . 43 ALA HB2 . 19426 1 421 . 1 1 43 43 ALA HB3 H 1 1.229 0.020 . 1 . . . . 43 ALA HB3 . 19426 1 422 . 1 1 43 43 ALA C C 13 179.463 0.250 . 1 . . . . 43 ALA C . 19426 1 423 . 1 1 43 43 ALA CA C 13 53.852 0.250 . 1 . . . . 43 ALA CA . 19426 1 424 . 1 1 43 43 ALA CB C 13 17.965 0.250 . 1 . . . . 43 ALA CB . 19426 1 425 . 1 1 43 43 ALA N N 15 122.357 0.200 . 1 . . . . 43 ALA N . 19426 1 426 . 1 1 44 44 ALA H H 1 7.925 0.020 . 1 . . . . 44 ALA H . 19426 1 427 . 1 1 44 44 ALA HA H 1 3.990 0.020 . 1 . . . . 44 ALA HA . 19426 1 428 . 1 1 44 44 ALA HB1 H 1 1.248 0.020 . 1 . . . . 44 ALA HB1 . 19426 1 429 . 1 1 44 44 ALA HB2 H 1 1.248 0.020 . 1 . . . . 44 ALA HB2 . 19426 1 430 . 1 1 44 44 ALA HB3 H 1 1.248 0.020 . 1 . . . . 44 ALA HB3 . 19426 1 431 . 1 1 44 44 ALA C C 13 178.975 0.250 . 1 . . . . 44 ALA C . 19426 1 432 . 1 1 44 44 ALA CA C 13 53.622 0.250 . 1 . . . . 44 ALA CA . 19426 1 433 . 1 1 44 44 ALA CB C 13 17.976 0.250 . 1 . . . . 44 ALA CB . 19426 1 434 . 1 1 44 44 ALA N N 15 122.053 0.200 . 1 . . . . 44 ALA N . 19426 1 435 . 1 1 45 45 ALA H H 1 7.768 0.020 . 1 . . . . 45 ALA H . 19426 1 436 . 1 1 45 45 ALA HA H 1 3.965 0.020 . 1 . . . . 45 ALA HA . 19426 1 437 . 1 1 45 45 ALA HB1 H 1 1.159 0.020 . 1 . . . . 45 ALA HB1 . 19426 1 438 . 1 1 45 45 ALA HB2 H 1 1.159 0.020 . 1 . . . . 45 ALA HB2 . 19426 1 439 . 1 1 45 45 ALA HB3 H 1 1.159 0.020 . 1 . . . . 45 ALA HB3 . 19426 1 440 . 1 1 45 45 ALA C C 13 179.361 0.250 . 1 . . . . 45 ALA C . 19426 1 441 . 1 1 45 45 ALA CA C 13 53.656 0.250 . 1 . . . . 45 ALA CA . 19426 1 442 . 1 1 45 45 ALA CB C 13 18.064 0.250 . 1 . . . . 45 ALA CB . 19426 1 443 . 1 1 45 45 ALA N N 15 122.285 0.200 . 1 . . . . 45 ALA N . 19426 1 444 . 1 1 46 46 VAL H H 1 7.692 0.020 . 1 . . . . 46 VAL H . 19426 1 445 . 1 1 46 46 VAL HA H 1 3.686 0.020 . 1 . . . . 46 VAL HA . 19426 1 446 . 1 1 46 46 VAL HB H 1 1.872 0.020 . 1 . . . . 46 VAL HB . 19426 1 447 . 1 1 46 46 VAL HG11 H 1 0.785 0.020 . 2 . . . . 46 VAL HG11 . 19426 1 448 . 1 1 46 46 VAL HG12 H 1 0.785 0.020 . 2 . . . . 46 VAL HG12 . 19426 1 449 . 1 1 46 46 VAL HG13 H 1 0.785 0.020 . 2 . . . . 46 VAL HG13 . 19426 1 450 . 1 1 46 46 VAL HG21 H 1 0.786 0.020 . 2 . . . . 46 VAL HG21 . 19426 1 451 . 1 1 46 46 VAL HG22 H 1 0.786 0.020 . 2 . . . . 46 VAL HG22 . 19426 1 452 . 1 1 46 46 VAL HG23 H 1 0.786 0.020 . 2 . . . . 46 VAL HG23 . 19426 1 453 . 1 1 46 46 VAL C C 13 177.357 0.250 . 1 . . . . 46 VAL C . 19426 1 454 . 1 1 46 46 VAL CA C 13 64.038 0.250 . 1 . . . . 46 VAL CA . 19426 1 455 . 1 1 46 46 VAL CB C 13 32.094 0.250 . 1 . . . . 46 VAL CB . 19426 1 456 . 1 1 46 46 VAL CG1 C 13 21.186 0.250 . 1 . . . . 46 VAL CG1 . 19426 1 457 . 1 1 46 46 VAL CG2 C 13 21.573 0.250 . 1 . . . . 46 VAL CG2 . 19426 1 458 . 1 1 46 46 VAL N N 15 119.509 0.200 . 1 . . . . 46 VAL N . 19426 1 459 . 1 1 47 47 ALA H H 1 7.921 0.020 . 1 . . . . 47 ALA H . 19426 1 460 . 1 1 47 47 ALA HA H 1 3.962 0.020 . 1 . . . . 47 ALA HA . 19426 1 461 . 1 1 47 47 ALA HB1 H 1 1.192 0.020 . 1 . . . . 47 ALA HB1 . 19426 1 462 . 1 1 47 47 ALA HB2 H 1 1.192 0.020 . 1 . . . . 47 ALA HB2 . 19426 1 463 . 1 1 47 47 ALA HB3 H 1 1.192 0.020 . 1 . . . . 47 ALA HB3 . 19426 1 464 . 1 1 47 47 ALA C C 13 178.638 0.250 . 1 . . . . 47 ALA C . 19426 1 465 . 1 1 47 47 ALA CA C 13 53.538 0.250 . 1 . . . . 47 ALA CA . 19426 1 466 . 1 1 47 47 ALA CB C 13 18.184 0.250 . 1 . . . . 47 ALA CB . 19426 1 467 . 1 1 47 47 ALA N N 15 125.103 0.200 . 1 . . . . 47 ALA N . 19426 1 468 . 1 1 48 48 ALA H H 1 7.944 0.020 . 1 . . . . 48 ALA H . 19426 1 469 . 1 1 48 48 ALA HA H 1 3.995 0.020 . 1 . . . . 48 ALA HA . 19426 1 470 . 1 1 48 48 ALA HB1 H 1 1.147 0.020 . 1 . . . . 48 ALA HB1 . 19426 1 471 . 1 1 48 48 ALA HB2 H 1 1.147 0.020 . 1 . . . . 48 ALA HB2 . 19426 1 472 . 1 1 48 48 ALA HB3 H 1 1.147 0.020 . 1 . . . . 48 ALA HB3 . 19426 1 473 . 1 1 48 48 ALA C C 13 178.375 0.250 . 1 . . . . 48 ALA C . 19426 1 474 . 1 1 48 48 ALA CA C 13 53.177 0.250 . 1 . . . . 48 ALA CA . 19426 1 475 . 1 1 48 48 ALA CB C 13 18.354 0.250 . 1 . . . . 48 ALA CB . 19426 1 476 . 1 1 48 48 ALA N N 15 121.623 0.200 . 1 . . . . 48 ALA N . 19426 1 477 . 1 1 49 49 ALA H H 1 7.861 0.020 . 1 . . . . 49 ALA H . 19426 1 478 . 1 1 49 49 ALA HA H 1 4.022 0.020 . 1 . . . . 49 ALA HA . 19426 1 479 . 1 1 49 49 ALA HB1 H 1 1.230 0.020 . 1 . . . . 49 ALA HB1 . 19426 1 480 . 1 1 49 49 ALA HB2 H 1 1.230 0.020 . 1 . . . . 49 ALA HB2 . 19426 1 481 . 1 1 49 49 ALA HB3 H 1 1.230 0.020 . 1 . . . . 49 ALA HB3 . 19426 1 482 . 1 1 49 49 ALA C C 13 178.586 0.250 . 1 . . . . 49 ALA C . 19426 1 483 . 1 1 49 49 ALA CA C 13 53.117 0.250 . 1 . . . . 49 ALA CA . 19426 1 484 . 1 1 49 49 ALA CB C 13 18.546 0.250 . 1 . . . . 49 ALA CB . 19426 1 485 . 1 1 49 49 ALA N N 15 122.172 0.200 . 1 . . . . 49 ALA N . 19426 1 486 . 1 1 50 50 THR H H 1 7.875 0.020 . 1 . . . . 50 THR H . 19426 1 487 . 1 1 50 50 THR HA H 1 3.977 0.020 . 1 . . . . 50 THR HA . 19426 1 488 . 1 1 50 50 THR HB H 1 3.987 0.020 . 1 . . . . 50 THR HB . 19426 1 489 . 1 1 50 50 THR HG21 H 1 0.981 0.020 . 1 . . . . 50 THR HG21 . 19426 1 490 . 1 1 50 50 THR HG22 H 1 0.981 0.020 . 1 . . . . 50 THR HG22 . 19426 1 491 . 1 1 50 50 THR HG23 H 1 0.981 0.020 . 1 . . . . 50 THR HG23 . 19426 1 492 . 1 1 50 50 THR C C 13 174.439 0.250 . 1 . . . . 50 THR C . 19426 1 493 . 1 1 50 50 THR CA C 13 62.591 0.250 . 1 . . . . 50 THR CA . 19426 1 494 . 1 1 50 50 THR CB C 13 69.431 0.250 . 1 . . . . 50 THR CB . 19426 1 495 . 1 1 50 50 THR CG2 C 13 21.305 0.250 . 1 . . . . 50 THR CG2 . 19426 1 496 . 1 1 50 50 THR N N 15 113.375 0.200 . 1 . . . . 50 THR N . 19426 1 497 . 1 1 51 51 ALA H H 1 7.923 0.020 . 1 . . . . 51 ALA H . 19426 1 498 . 1 1 51 51 ALA HA H 1 4.002 0.020 . 1 . . . . 51 ALA HA . 19426 1 499 . 1 1 51 51 ALA HB1 H 1 1.154 0.020 . 1 . . . . 51 ALA HB1 . 19426 1 500 . 1 1 51 51 ALA HB2 H 1 1.154 0.020 . 1 . . . . 51 ALA HB2 . 19426 1 501 . 1 1 51 51 ALA HB3 H 1 1.154 0.020 . 1 . . . . 51 ALA HB3 . 19426 1 502 . 1 1 51 51 ALA C C 13 177.587 0.250 . 1 . . . . 51 ALA C . 19426 1 503 . 1 1 51 51 ALA CA C 13 52.623 0.250 . 1 . . . . 51 ALA CA . 19426 1 504 . 1 1 51 51 ALA CB C 13 18.752 0.250 . 1 . . . . 51 ALA CB . 19426 1 505 . 1 1 51 51 ALA N N 15 125.739 0.200 . 1 . . . . 51 ALA N . 19426 1 506 . 1 1 52 52 ALA H H 1 7.967 0.020 . 1 . . . . 52 ALA H . 19426 1 507 . 1 1 52 52 ALA HA H 1 4.030 0.020 . 1 . . . . 52 ALA HA . 19426 1 508 . 1 1 52 52 ALA HB1 H 1 1.157 0.020 . 1 . . . . 52 ALA HB1 . 19426 1 509 . 1 1 52 52 ALA HB2 H 1 1.157 0.020 . 1 . . . . 52 ALA HB2 . 19426 1 510 . 1 1 52 52 ALA HB3 H 1 1.157 0.020 . 1 . . . . 52 ALA HB3 . 19426 1 511 . 1 1 52 52 ALA C C 13 177.871 0.250 . 1 . . . . 52 ALA C . 19426 1 512 . 1 1 52 52 ALA CA C 13 52.517 0.250 . 1 . . . . 52 ALA CA . 19426 1 513 . 1 1 52 52 ALA CB C 13 18.707 0.250 . 1 . . . . 52 ALA CB . 19426 1 514 . 1 1 52 52 ALA N N 15 122.775 0.200 . 1 . . . . 52 ALA N . 19426 1 515 . 1 1 53 53 VAL H H 1 7.862 0.020 . 1 . . . . 53 VAL H . 19426 1 516 . 1 1 53 53 VAL HA H 1 3.858 0.020 . 1 . . . . 53 VAL HA . 19426 1 517 . 1 1 53 53 VAL HB H 1 1.857 0.020 . 1 . . . . 53 VAL HB . 19426 1 518 . 1 1 53 53 VAL HG11 H 1 0.684 0.020 . 2 . . . . 53 VAL HG11 . 19426 1 519 . 1 1 53 53 VAL HG12 H 1 0.684 0.020 . 2 . . . . 53 VAL HG12 . 19426 1 520 . 1 1 53 53 VAL HG13 H 1 0.684 0.020 . 2 . . . . 53 VAL HG13 . 19426 1 521 . 1 1 53 53 VAL HG21 H 1 0.684 0.020 . 2 . . . . 53 VAL HG21 . 19426 1 522 . 1 1 53 53 VAL HG22 H 1 0.684 0.020 . 2 . . . . 53 VAL HG22 . 19426 1 523 . 1 1 53 53 VAL HG23 H 1 0.684 0.020 . 2 . . . . 53 VAL HG23 . 19426 1 524 . 1 1 53 53 VAL C C 13 176.388 0.250 . 1 . . . . 53 VAL C . 19426 1 525 . 1 1 53 53 VAL CA C 13 62.378 0.250 . 1 . . . . 53 VAL CA . 19426 1 526 . 1 1 53 53 VAL CB C 13 32.427 0.250 . 1 . . . . 53 VAL CB . 19426 1 527 . 1 1 53 53 VAL CG1 C 13 20.358 0.250 . 1 . . . . 53 VAL CG1 . 19426 1 528 . 1 1 53 53 VAL CG2 C 13 20.982 0.250 . 1 . . . . 53 VAL CG2 . 19426 1 529 . 1 1 53 53 VAL N N 15 119.167 0.200 . 1 . . . . 53 VAL N . 19426 1 530 . 1 1 54 54 GLU H H 1 8.337 0.020 . 1 . . . . 54 GLU H . 19426 1 531 . 1 1 54 54 GLU HA H 1 4.031 0.020 . 1 . . . . 54 GLU HA . 19426 1 532 . 1 1 54 54 GLU HB2 H 1 1.646 0.020 . 2 . . . . 54 GLU HB2 . 19426 1 533 . 1 1 54 54 GLU HB3 H 1 1.646 0.020 . 2 . . . . 54 GLU HB3 . 19426 1 534 . 1 1 54 54 GLU HG2 H 1 2.044 0.020 . 2 . . . . 54 GLU HG2 . 19426 1 535 . 1 1 54 54 GLU HG3 H 1 2.044 0.020 . 2 . . . . 54 GLU HG3 . 19426 1 536 . 1 1 54 54 GLU C C 13 176.940 0.250 . 1 . . . . 54 GLU C . 19426 1 537 . 1 1 54 54 GLU CA C 13 56.742 0.250 . 1 . . . . 54 GLU CA . 19426 1 538 . 1 1 54 54 GLU CB C 13 30.037 0.250 . 1 . . . . 54 GLU CB . 19426 1 539 . 1 1 54 54 GLU CG C 13 35.973 0.250 . 1 . . . . 54 GLU CG . 19426 1 540 . 1 1 54 54 GLU N N 15 124.460 0.200 . 1 . . . . 54 GLU N . 19426 1 541 . 1 1 55 55 GLY H H 1 8.308 0.020 . 1 . . . . 55 GLY H . 19426 1 542 . 1 1 55 55 GLY HA2 H 1 3.791 0.020 . 2 . . . . 55 GLY HA2 . 19426 1 543 . 1 1 55 55 GLY HA3 H 1 3.791 0.020 . 2 . . . . 55 GLY HA3 . 19426 1 544 . 1 1 55 55 GLY C C 13 174.464 0.250 . 1 . . . . 55 GLY C . 19426 1 545 . 1 1 55 55 GLY CA C 13 45.101 0.250 . 1 . . . . 55 GLY CA . 19426 1 546 . 1 1 55 55 GLY N N 15 110.052 0.200 . 1 . . . . 55 GLY N . 19426 1 547 . 1 1 56 56 THR H H 1 8.027 0.020 . 1 . . . . 56 THR H . 19426 1 548 . 1 1 56 56 THR HA H 1 4.144 0.020 . 1 . . . . 56 THR HA . 19426 1 549 . 1 1 56 56 THR HB H 1 4.075 0.020 . 1 . . . . 56 THR HB . 19426 1 550 . 1 1 56 56 THR HG21 H 1 0.952 0.020 . 1 . . . . 56 THR HG21 . 19426 1 551 . 1 1 56 56 THR HG22 H 1 0.952 0.020 . 1 . . . . 56 THR HG22 . 19426 1 552 . 1 1 56 56 THR HG23 H 1 0.952 0.020 . 1 . . . . 56 THR HG23 . 19426 1 553 . 1 1 56 56 THR C C 13 175.349 0.250 . 1 . . . . 56 THR C . 19426 1 554 . 1 1 56 56 THR CA C 13 61.729 0.250 . 1 . . . . 56 THR CA . 19426 1 555 . 1 1 56 56 THR CB C 13 69.579 0.250 . 1 . . . . 56 THR CB . 19426 1 556 . 1 1 56 56 THR CG2 C 13 21.231 0.250 . 1 . . . . 56 THR CG2 . 19426 1 557 . 1 1 56 56 THR N N 15 112.650 0.200 . 1 . . . . 56 THR N . 19426 1 558 . 1 1 57 57 GLY H H 1 8.432 0.020 . 1 . . . . 57 GLY H . 19426 1 559 . 1 1 57 57 GLY HA2 H 1 3.752 0.020 . 2 . . . . 57 GLY HA2 . 19426 1 560 . 1 1 57 57 GLY HA3 H 1 3.752 0.020 . 2 . . . . 57 GLY HA3 . 19426 1 561 . 1 1 57 57 GLY C C 13 174.505 0.250 . 1 . . . . 57 GLY C . 19426 1 562 . 1 1 57 57 GLY CA C 13 45.262 0.250 . 1 . . . . 57 GLY CA . 19426 1 563 . 1 1 57 57 GLY N N 15 111.342 0.200 . 1 . . . . 57 GLY N . 19426 1 564 . 1 1 58 58 GLY H H 1 8.167 0.020 . 1 . . . . 58 GLY H . 19426 1 565 . 1 1 58 58 GLY HA2 H 1 3.748 0.020 . 2 . . . . 58 GLY HA2 . 19426 1 566 . 1 1 58 58 GLY HA3 H 1 3.748 0.020 . 2 . . . . 58 GLY HA3 . 19426 1 567 . 1 1 58 58 GLY C C 13 174.323 0.250 . 1 . . . . 58 GLY C . 19426 1 568 . 1 1 58 58 GLY CA C 13 44.939 0.250 . 1 . . . . 58 GLY CA . 19426 1 569 . 1 1 58 58 GLY N N 15 108.789 0.200 . 1 . . . . 58 GLY N . 19426 1 570 . 1 1 59 59 SER H H 1 8.264 0.020 . 1 . . . . 59 SER H . 19426 1 571 . 1 1 59 59 SER HA H 1 4.243 0.020 . 1 . . . . 59 SER HA . 19426 1 572 . 1 1 59 59 SER HB2 H 1 3.554 0.020 . 2 . . . . 59 SER HB2 . 19426 1 573 . 1 1 59 59 SER HB3 H 1 3.554 0.020 . 2 . . . . 59 SER HB3 . 19426 1 574 . 1 1 59 59 SER C C 13 175.179 0.250 . 1 . . . . 59 SER C . 19426 1 575 . 1 1 59 59 SER CA C 13 58.252 0.250 . 1 . . . . 59 SER CA . 19426 1 576 . 1 1 59 59 SER CB C 13 63.347 0.250 . 1 . . . . 59 SER CB . 19426 1 577 . 1 1 59 59 SER N N 15 115.754 0.200 . 1 . . . . 59 SER N . 19426 1 578 . 1 1 60 60 GLY H H 1 8.429 0.020 . 1 . . . . 60 GLY H . 19426 1 579 . 1 1 60 60 GLY HA2 H 1 3.749 0.020 . 2 . . . . 60 GLY HA2 . 19426 1 580 . 1 1 60 60 GLY HA3 H 1 3.749 0.020 . 2 . . . . 60 GLY HA3 . 19426 1 581 . 1 1 60 60 GLY C C 13 174.571 0.250 . 1 . . . . 60 GLY C . 19426 1 582 . 1 1 60 60 GLY CA C 13 44.925 0.250 . 1 . . . . 60 GLY CA . 19426 1 583 . 1 1 60 60 GLY N N 15 111.055 0.200 . 1 . . . . 60 GLY N . 19426 1 584 . 1 1 61 61 GLY H H 1 8.193 0.020 . 1 . . . . 61 GLY H . 19426 1 585 . 1 1 61 61 GLY HA2 H 1 3.746 0.020 . 2 . . . . 61 GLY HA2 . 19426 1 586 . 1 1 61 61 GLY HA3 H 1 3.746 0.020 . 2 . . . . 61 GLY HA3 . 19426 1 587 . 1 1 61 61 GLY C C 13 174.141 0.250 . 1 . . . . 61 GLY C . 19426 1 588 . 1 1 61 61 GLY CA C 13 45.250 0.250 . 1 . . . . 61 GLY CA . 19426 1 589 . 1 1 61 61 GLY N N 15 108.913 0.200 . 1 . . . . 61 GLY N . 19426 1 590 . 1 1 62 62 GLY H H 1 8.024 0.020 . 1 . . . . 62 GLY H . 19426 1 591 . 1 1 62 62 GLY HA2 H 1 3.783 0.020 . 2 . . . . 62 GLY HA2 . 19426 1 592 . 1 1 62 62 GLY HA3 H 1 3.913 0.020 . 2 . . . . 62 GLY HA3 . 19426 1 593 . 1 1 62 62 GLY CA C 13 44.157 0.250 . 1 . . . . 62 GLY CA . 19426 1 594 . 1 1 62 62 GLY N N 15 109.526 0.200 . 1 . . . . 62 GLY N . 19426 1 595 . 1 1 63 63 PRO HA H 1 4.095 0.020 . 1 . . . . 63 PRO HA . 19426 1 596 . 1 1 63 63 PRO HB2 H 1 1.951 0.020 . 2 . . . . 63 PRO HB2 . 19426 1 597 . 1 1 63 63 PRO HB3 H 1 1.593 0.020 . 2 . . . . 63 PRO HB3 . 19426 1 598 . 1 1 63 63 PRO HD2 H 1 3.443 0.020 . 2 . . . . 63 PRO HD2 . 19426 1 599 . 1 1 63 63 PRO HD3 H 1 3.248 0.020 . 2 . . . . 63 PRO HD3 . 19426 1 600 . 1 1 63 63 PRO HG2 H 1 1.662 0.020 . 2 . . . . 63 PRO HG2 . 19426 1 601 . 1 1 63 63 PRO HG3 H 1 1.662 0.020 . 2 . . . . 63 PRO HG3 . 19426 1 602 . 1 1 63 63 PRO CA C 13 60.479 0.250 . 1 . . . . 63 PRO CA . 19426 1 603 . 1 1 63 63 PRO CB C 13 31.924 0.250 . 1 . . . . 63 PRO CB . 19426 1 604 . 1 1 63 63 PRO CD C 13 50.332 0.250 . 1 . . . . 63 PRO CD . 19426 1 605 . 1 1 63 63 PRO CG C 13 27.216 0.250 . 1 . . . . 63 PRO CG . 19426 1 stop_ save_