data_16602 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16602 _Entry.Title ; 1H, 13C and 15N Chemical Shift Assignment Assignment of Human Membrane Protein KCNE3 in LMPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-09 _Entry.Accession_date 2009-11-09 _Entry.Last_release_date 2010-02-11 _Entry.Original_release_date 2010-02-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Congbao Kang . . . 16602 2 Carlos Vanoye . G. . 16602 3 Masayoshi Sakakura . C. . 16602 4 Richard Welch . C. . 16602 5 Charles Sanders . R. . 16602 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16602 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 264 16602 '15N chemical shifts' 91 16602 '1H chemical shifts' 108 16602 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 . . 2010-02-11 2009-11-09 original author . 16602 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16602 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20044833 _Citation.Full_citation . _Citation.Title 'Functional delivery of a membrane protein into oocyte membranes using bicelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 4 _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 653 _Citation.Page_last 655 _Citation.Year 2010 _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 Congbao Kang . . . 16602 1 2 Carlos Vanoye . G. . 16602 1 3 Richard Welch . C. . 16602 1 4 Wade 'Van Horn' . D. . 16602 1 5 Charles Sanders . R. . 16602 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID assignment 16602 1 KCNE3 16602 1 LQTS 16602 1 'membrane protein' 16602 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16602 _Assembly.ID 1 _Assembly.Name KCNE3 _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 KCNE3 1 $KCNE3 A . yes native no no . . . 16602 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KCNE3 _Entity.Sf_category entity _Entity.Sf_framecode KCNE3 _Entity.Entry_ID 16602 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KCNE3 _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 ; MGHHHHHHGMETTNGTETWY ESLHAVLKALNATLHSNLLC RPGPGLGPDNQTEERRASLP GRDDNSYMYILFVMFLFAVT VGSLILGYTRSRKVDKRSDP YHVYIKNRVSMI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -9,M -8,G -7,H -6,H -5,H -4,H -3,H -2,H -1,H 0,G 1,M 2,E 3,T ... ; _Entity.Polymer_author_seq_details 'The first nine residues are an affinity tag used in protein purification' _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 'human membrane protein KCNE3, MinK related protein 2' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16621 . KCNE3 . . . . . 100.00 111 99.11 99.11 3.38e-74 . . . . 16602 1 2 no DBJ BAG34817 . "unnamed protein product [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 3 no EMBL CAG33490 . "KCNE3 [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 4 no EMBL CAI56768 . "hypothetical protein [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 5 no GB AAD28089 . "minK-related peptide 2 [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 6 no GB AAG16255 . "voltage-gated K+ channel subunit MIRP2 [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 7 no GB AAI10613 . "Potassium voltage-gated channel, Isk-related family, member 3 [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 8 no GB AAI13744 . "KCNE3 protein [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 9 no GB ABB00304 . "cardiac voltage-gated potassium channel accessory subunit isoform 3a [Homo sapiens]" . . . . . 88.39 99 100.00 100.00 1.48e-66 . . . . 16602 1 10 no REF NP_005463 . "potassium voltage-gated channel subfamily E member 3 [Homo sapiens]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 11 no REF XP_001115704 . "PREDICTED: potassium voltage-gated channel subfamily E member 3-like [Macaca mulatta]" . . . . . 92.86 144 98.08 98.08 1.97e-68 . . . . 16602 1 12 no REF XP_001174917 . "PREDICTED: potassium voltage-gated channel subfamily E member 3 [Pan troglodytes]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 13 no REF XP_002822287 . "PREDICTED: potassium voltage-gated channel subfamily E member 3 [Pongo abelii]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 14 no REF XP_003777893 . "PREDICTED: potassium voltage-gated channel subfamily E member 3 [Pongo abelii]" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 15 no SP Q9Y6H6 . "RecName: Full=Potassium voltage-gated channel subfamily E member 3; AltName: Full=MinK-related peptide 2; AltName: Full=Minimum" . . . . . 91.96 103 100.00 100.00 1.51e-69 . . . . 16602 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'regulator of voltage-gated potassium channel KCNQ1' 16602 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 -9 MET . 16602 1 2 -8 GLY . 16602 1 3 -7 HIS . 16602 1 4 -6 HIS . 16602 1 5 -5 HIS . 16602 1 6 -4 HIS . 16602 1 7 -3 HIS . 16602 1 8 -2 HIS . 16602 1 9 -1 GLY . 16602 1 10 0 MET . 16602 1 11 1 GLU . 16602 1 12 2 THR . 16602 1 13 3 THR . 16602 1 14 4 ASN . 16602 1 15 5 GLY . 16602 1 16 6 THR . 16602 1 17 7 GLU . 16602 1 18 8 THR . 16602 1 19 9 TRP . 16602 1 20 10 TYR . 16602 1 21 11 GLU . 16602 1 22 12 SER . 16602 1 23 13 LEU . 16602 1 24 14 HIS . 16602 1 25 15 ALA . 16602 1 26 16 VAL . 16602 1 27 17 LEU . 16602 1 28 18 LYS . 16602 1 29 19 ALA . 16602 1 30 20 LEU . 16602 1 31 21 ASN . 16602 1 32 22 ALA . 16602 1 33 23 THR . 16602 1 34 24 LEU . 16602 1 35 25 HIS . 16602 1 36 26 SER . 16602 1 37 27 ASN . 16602 1 38 28 LEU . 16602 1 39 29 LEU . 16602 1 40 30 CYS . 16602 1 41 31 ARG . 16602 1 42 32 PRO . 16602 1 43 33 GLY . 16602 1 44 34 PRO . 16602 1 45 35 GLY . 16602 1 46 36 LEU . 16602 1 47 37 GLY . 16602 1 48 38 PRO . 16602 1 49 39 ASP . 16602 1 50 40 ASN . 16602 1 51 41 GLN . 16602 1 52 42 THR . 16602 1 53 43 GLU . 16602 1 54 44 GLU . 16602 1 55 45 ARG . 16602 1 56 46 ARG . 16602 1 57 47 ALA . 16602 1 58 48 SER . 16602 1 59 49 LEU . 16602 1 60 50 PRO . 16602 1 61 51 GLY . 16602 1 62 52 ARG . 16602 1 63 53 ASP . 16602 1 64 54 ASP . 16602 1 65 55 ASN . 16602 1 66 56 SER . 16602 1 67 57 TYR . 16602 1 68 58 MET . 16602 1 69 59 TYR . 16602 1 70 60 ILE . 16602 1 71 61 LEU . 16602 1 72 62 PHE . 16602 1 73 63 VAL . 16602 1 74 64 MET . 16602 1 75 65 PHE . 16602 1 76 66 LEU . 16602 1 77 67 PHE . 16602 1 78 68 ALA . 16602 1 79 69 VAL . 16602 1 80 70 THR . 16602 1 81 71 VAL . 16602 1 82 72 GLY . 16602 1 83 73 SER . 16602 1 84 74 LEU . 16602 1 85 75 ILE . 16602 1 86 76 LEU . 16602 1 87 77 GLY . 16602 1 88 78 TYR . 16602 1 89 79 THR . 16602 1 90 80 ARG . 16602 1 91 81 SER . 16602 1 92 82 ARG . 16602 1 93 83 LYS . 16602 1 94 84 VAL . 16602 1 95 85 ASP . 16602 1 96 86 LYS . 16602 1 97 87 ARG . 16602 1 98 88 SER . 16602 1 99 89 ASP . 16602 1 100 90 PRO . 16602 1 101 91 TYR . 16602 1 102 92 HIS . 16602 1 103 93 VAL . 16602 1 104 94 TYR . 16602 1 105 95 ILE . 16602 1 106 96 LYS . 16602 1 107 97 ASN . 16602 1 108 98 ARG . 16602 1 109 99 VAL . 16602 1 110 100 SER . 16602 1 111 101 MET . 16602 1 112 102 ILE . 16602 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 . MET 1 1 16602 1 . GLY 2 2 16602 1 . HIS 3 3 16602 1 . HIS 4 4 16602 1 . HIS 5 5 16602 1 . HIS 6 6 16602 1 . HIS 7 7 16602 1 . HIS 8 8 16602 1 . GLY 9 9 16602 1 . MET 10 10 16602 1 . GLU 11 11 16602 1 . THR 12 12 16602 1 . THR 13 13 16602 1 . ASN 14 14 16602 1 . GLY 15 15 16602 1 . THR 16 16 16602 1 . GLU 17 17 16602 1 . THR 18 18 16602 1 . TRP 19 19 16602 1 . TYR 20 20 16602 1 . GLU 21 21 16602 1 . SER 22 22 16602 1 . LEU 23 23 16602 1 . HIS 24 24 16602 1 . ALA 25 25 16602 1 . VAL 26 26 16602 1 . LEU 27 27 16602 1 . LYS 28 28 16602 1 . ALA 29 29 16602 1 . LEU 30 30 16602 1 . ASN 31 31 16602 1 . ALA 32 32 16602 1 . THR 33 33 16602 1 . LEU 34 34 16602 1 . HIS 35 35 16602 1 . SER 36 36 16602 1 . ASN 37 37 16602 1 . LEU 38 38 16602 1 . LEU 39 39 16602 1 . CYS 40 40 16602 1 . ARG 41 41 16602 1 . PRO 42 42 16602 1 . GLY 43 43 16602 1 . PRO 44 44 16602 1 . GLY 45 45 16602 1 . LEU 46 46 16602 1 . GLY 47 47 16602 1 . PRO 48 48 16602 1 . ASP 49 49 16602 1 . ASN 50 50 16602 1 . GLN 51 51 16602 1 . THR 52 52 16602 1 . GLU 53 53 16602 1 . GLU 54 54 16602 1 . ARG 55 55 16602 1 . ARG 56 56 16602 1 . ALA 57 57 16602 1 . SER 58 58 16602 1 . LEU 59 59 16602 1 . PRO 60 60 16602 1 . GLY 61 61 16602 1 . ARG 62 62 16602 1 . ASP 63 63 16602 1 . ASP 64 64 16602 1 . ASN 65 65 16602 1 . SER 66 66 16602 1 . TYR 67 67 16602 1 . MET 68 68 16602 1 . TYR 69 69 16602 1 . ILE 70 70 16602 1 . LEU 71 71 16602 1 . PHE 72 72 16602 1 . VAL 73 73 16602 1 . MET 74 74 16602 1 . PHE 75 75 16602 1 . LEU 76 76 16602 1 . PHE 77 77 16602 1 . ALA 78 78 16602 1 . VAL 79 79 16602 1 . THR 80 80 16602 1 . VAL 81 81 16602 1 . GLY 82 82 16602 1 . SER 83 83 16602 1 . LEU 84 84 16602 1 . ILE 85 85 16602 1 . LEU 86 86 16602 1 . GLY 87 87 16602 1 . TYR 88 88 16602 1 . THR 89 89 16602 1 . ARG 90 90 16602 1 . SER 91 91 16602 1 . ARG 92 92 16602 1 . LYS 93 93 16602 1 . VAL 94 94 16602 1 . ASP 95 95 16602 1 . LYS 96 96 16602 1 . ARG 97 97 16602 1 . SER 98 98 16602 1 . ASP 99 99 16602 1 . PRO 100 100 16602 1 . TYR 101 101 16602 1 . HIS 102 102 16602 1 . VAL 103 103 16602 1 . TYR 104 104 16602 1 . ILE 105 105 16602 1 . LYS 106 106 16602 1 . ASN 107 107 16602 1 . ARG 108 108 16602 1 . VAL 109 109 16602 1 . SER 110 110 16602 1 . MET 111 111 16602 1 . ILE 112 112 16602 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 16602 _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 $KCNE3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . KCNE3 . . . . 16602 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 16602 _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 $KCNE3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) condon plus RP' . . . . . . . . . . . . . . . pET16b . . . . . . 16602 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_KCNE3 _Sample.Sf_category sample _Sample.Sf_framecode sample_KCNE3 _Sample.Entry_ID 16602 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2H, 13C and 15N labeled in LMPC micelles.' _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 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16602 1 2 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 16602 1 3 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 16602 1 4 imidazole 'natural abundance' . . . . . . 250 . . mM . . . . 16602 1 5 LMPC 'natural abundance' . . . . . . 10 . . % . . . . 16602 1 6 KCNE3 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $KCNE3 . . 0.8 . . mM . . . . 16602 1 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 16602 _Sample_condition_list.ID 1 _Sample_condition_list.Details '40 degree C, pH 6.5' 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' 0.25 . M 16602 1 pH 6.5 . pH 16602 1 pressure 1 . atm 16602 1 temperature 313 . K 16602 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16602 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16602 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16602 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16602 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16602 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16602 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR800 _NMR_spectrometer.Entry_ID 16602 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16602 _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 NMR800 Bruker Avance . 800 . . . 16602 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 16602 _Experiment_list.ID 1 _Experiment_list.Details ; Sample contains 250 mM imidazole, 2 mM DTT, 2mM EDTA, pH6.5. At 313K. ; 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 TROSY-1H-15N HSQC' no . . . . . . . . . . 1 $sample_KCNE3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR800 . . . . . . . . . . . . . . . . 16602 1 2 '3D TROSY-HNCA' no . . . . . . . . . . 1 $sample_KCNE3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR800 . . . . . . . . . . . . . . . . 16602 1 3 '3D TROSY-CBCA(CO)NH' no . . . . . . . . . . 1 $sample_KCNE3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR800 . . . . . . . . . . . . . . . . 16602 1 4 '3DTROSY- HN(CO)CA' no . . . . . . . . . . 1 $sample_KCNE3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR800 . . . . . . . . . . . . . . . . 16602 1 5 '3D TROSYHNCACB' no . . . . . . . . . . 1 $sample_KCNE3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR800 . . . . . . . . . . . . . . . . 16602 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 16602 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Proton is directly referenced to DSS. 13C and 15N are referenced indirectly to proton chemical shift.' 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 internal indirect 0.251449530 . . . . . . . . . 16602 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16602 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 16602 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 16602 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 TROSY-1H-15N HSQC' . . . 16602 1 2 '3D TROSY-HNCA' . . . 16602 1 5 '3D TROSYHNCACB' . . . 16602 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 10 10 MET CA C 13 55.234 0.1 . 1 . . . . 1 M CA . 16602 1 2 . 1 1 10 10 MET CB C 13 32.646 0.1 . 1 . . . . 1 M CB . 16602 1 3 . 1 1 10 10 MET N N 15 120.260 0.2 . 1 . . . . 1 M N . 16602 1 4 . 1 1 11 11 GLU H H 1 8.478 0.02 . 1 . . . . 2 E HN . 16602 1 5 . 1 1 11 11 GLU C C 13 177.260 0.1 . 1 . . . . 2 E C . 16602 1 6 . 1 1 11 11 GLU CA C 13 56.441 0.1 . 1 . . . . 2 E CA . 16602 1 7 . 1 1 11 11 GLU CB C 13 29.459 0.1 . 1 . . . . 2 E CB . 16602 1 8 . 1 1 11 11 GLU N N 15 122.180 0.2 . 1 . . . . 2 E N . 16602 1 9 . 1 1 12 12 THR H H 1 8.071 0.02 . 1 . . . . 3 T HN . 16602 1 10 . 1 1 12 12 THR C C 13 176.054 0.1 . 1 . . . . 3 T C . 16602 1 11 . 1 1 12 12 THR CA C 13 61.316 0.1 . 1 . . . . 3 T CA . 16602 1 12 . 1 1 12 12 THR CB C 13 69.491 0.1 . 1 . . . . 3 T CB . 16602 1 13 . 1 1 12 12 THR N N 15 114.963 0.2 . 1 . . . . 3 T N . 16602 1 14 . 1 1 13 13 THR H H 1 8.066 0.02 . 1 . . . . 4 T HN . 16602 1 15 . 1 1 13 13 THR C C 13 175.604 0.1 . 1 . . . . 4 T C . 16602 1 16 . 1 1 13 13 THR CA C 13 61.368 0.1 . 1 . . . . 4 T CA . 16602 1 17 . 1 1 13 13 THR CB C 13 69.505 0.1 . 1 . . . . 4 T CB . 16602 1 18 . 1 1 13 13 THR N N 15 115.844 0.2 . 1 . . . . 4 T N . 16602 1 19 . 1 1 14 14 ASN H H 1 7.974 0.02 . 1 . . . . 5 N HN . 16602 1 20 . 1 1 14 14 ASN C C 13 178.947 0.1 . 1 . . . . 5 N C . 16602 1 21 . 1 1 14 14 ASN CA C 13 54.639 0.1 . 1 . . . . 5 N CA . 16602 1 22 . 1 1 14 14 ASN CB C 13 40.469 0.1 . 1 . . . . 5 N CB . 16602 1 23 . 1 1 14 14 ASN N N 15 126.258 0.2 . 1 . . . . 5 N N . 16602 1 24 . 1 1 15 15 GLY CA C 13 45.255 0.1 . 1 . . . . 6 G CA . 16602 1 25 . 1 1 16 16 THR H H 1 7.960 0.02 . 1 . . . . 7 T HN . 16602 1 26 . 1 1 16 16 THR C C 13 176.090 0.1 . 1 . . . . 7 T C . 16602 1 27 . 1 1 16 16 THR CA C 13 61.950 0.1 . 1 . . . . 7 T CA . 16602 1 28 . 1 1 16 16 THR CB C 13 69.392 0.1 . 1 . . . . 7 T CB . 16602 1 29 . 1 1 16 16 THR N N 15 113.585 0.2 . 1 . . . . 7 T N . 16602 1 30 . 1 1 17 17 GLU H H 1 8.527 0.02 . 1 . . . . 8 E HN . 16602 1 31 . 1 1 17 17 GLU C C 13 177.661 0.1 . 1 . . . . 8 E C . 16602 1 32 . 1 1 17 17 GLU CA C 13 56.926 0.1 . 1 . . . . 8 E CA . 16602 1 33 . 1 1 17 17 GLU CB C 13 29.270 0.1 . 1 . . . . 8 E CB . 16602 1 34 . 1 1 17 17 GLU N N 15 123.393 0.2 . 1 . . . . 8 E N . 16602 1 35 . 1 1 18 18 THR H H 1 8.125 0.02 . 1 . . . . 9 T HN . 16602 1 36 . 1 1 18 18 THR C C 13 177.265 0.1 . 1 . . . . 9 T C . 16602 1 37 . 1 1 18 18 THR CA C 13 61.696 0.1 . 1 . . . . 9 T CA . 16602 1 38 . 1 1 18 18 THR CB C 13 70.188 0.1 . 1 . . . . 9 T CB . 16602 1 39 . 1 1 18 18 THR N N 15 113.667 0.2 . 1 . . . . 9 T N . 16602 1 40 . 1 1 19 19 TRP H H 1 8.550 0.02 . 1 . . . . 10 W HN . 16602 1 41 . 1 1 19 19 TRP HE1 H 1 10.389 0.02 . 1 . . . . 10 W HE1 . 16602 1 42 . 1 1 19 19 TRP N N 15 122.382 0.2 . 1 . . . . 10 W N . 16602 1 43 . 1 1 19 19 TRP NE1 N 15 130.433 0.2 . 1 . . . . 10 W NE1 . 16602 1 44 . 1 1 20 20 TYR H H 1 7.297 0.02 . 1 . . . . 11 Y HN . 16602 1 45 . 1 1 20 20 TYR C C 13 177.875 0.1 . 1 . . . . 11 Y C . 16602 1 46 . 1 1 20 20 TYR CA C 13 57.221 0.1 . 1 . . . . 11 Y CA . 16602 1 47 . 1 1 20 20 TYR CB C 13 36.822 0.1 . 1 . . . . 11 Y CB . 16602 1 48 . 1 1 20 20 TYR N N 15 118.652 0.2 . 1 . . . . 11 Y N . 16602 1 49 . 1 1 21 21 GLU H H 1 7.757 0.02 . 1 . . . . 12 E HN . 16602 1 50 . 1 1 21 21 GLU C C 13 179.387 0.1 . 1 . . . . 12 E C . 16602 1 51 . 1 1 21 21 GLU CA C 13 59.031 0.1 . 1 . . . . 12 E CA . 16602 1 52 . 1 1 21 21 GLU CB C 13 28.678 0.1 . 1 . . . . 12 E CB . 16602 1 53 . 1 1 21 21 GLU N N 15 120.304 0.2 . 1 . . . . 12 E N . 16602 1 54 . 1 1 22 22 SER H H 1 8.114 0.02 . 1 . . . . 13 S HN . 16602 1 55 . 1 1 22 22 SER C C 13 179.364 0.1 . 1 . . . . 13 S C . 16602 1 56 . 1 1 22 22 SER CA C 13 61.710 0.1 . 1 . . . . 13 S CA . 16602 1 57 . 1 1 22 22 SER CB C 13 62.883 0.1 . 1 . . . . 13 S CB . 16602 1 58 . 1 1 22 22 SER N N 15 116.983 0.2 . 1 . . . . 13 S N . 16602 1 59 . 1 1 23 23 LEU H H 1 8.093 0.02 . 1 . . . . 14 L HN . 16602 1 60 . 1 1 23 23 LEU HD11 H 1 0.849 0.02 . 2 . . . . 14 L HD11 . 16602 1 61 . 1 1 23 23 LEU HD12 H 1 0.849 0.02 . 2 . . . . 14 L HD11 . 16602 1 62 . 1 1 23 23 LEU HD13 H 1 0.849 0.02 . 2 . . . . 14 L HD11 . 16602 1 63 . 1 1 23 23 LEU HD21 H 1 1.209 0.02 . 2 . . . . 14 L HD21 . 16602 1 64 . 1 1 23 23 LEU HD22 H 1 1.209 0.02 . 2 . . . . 14 L HD21 . 16602 1 65 . 1 1 23 23 LEU HD23 H 1 1.209 0.02 . 2 . . . . 14 L HD21 . 16602 1 66 . 1 1 23 23 LEU HG H 1 1.595 0.02 . 1 . . . . 14 L HG . 16602 1 67 . 1 1 23 23 LEU C C 13 178.442 0.1 . 1 . . . . 14 L C . 16602 1 68 . 1 1 23 23 LEU CA C 13 57.554 0.1 . 1 . . . . 14 L CA . 16602 1 69 . 1 1 23 23 LEU CB C 13 40.600 0.1 . 1 . . . . 14 L CB . 16602 1 70 . 1 1 23 23 LEU N N 15 121.864 0.2 . 1 . . . . 14 L N . 16602 1 71 . 1 1 24 24 HIS H H 1 8.238 0.02 . 1 . . . . 15 H HN . 16602 1 72 . 1 1 24 24 HIS C C 13 177.584 0.1 . 1 . . . . 15 H C . 16602 1 73 . 1 1 24 24 HIS CA C 13 59.344 0.1 . 1 . . . . 15 H CA . 16602 1 74 . 1 1 24 24 HIS CB C 13 28.913 0.1 . 1 . . . . 15 H CB . 16602 1 75 . 1 1 24 24 HIS N N 15 118.166 0.2 . 1 . . . . 15 H N . 16602 1 76 . 1 1 25 25 ALA H H 1 7.936 0.02 . 1 . . . . 16 A HN . 16602 1 77 . 1 1 25 25 ALA C C 13 176.215 0.1 . 1 . . . . 16 A C . 16602 1 78 . 1 1 25 25 ALA CA C 13 55.029 0.1 . 1 . . . . 16 A CA . 16602 1 79 . 1 1 25 25 ALA CB C 13 17.520 0.1 . 1 . . . . 16 A CB . 16602 1 80 . 1 1 25 25 ALA N N 15 121.254 0.2 . 1 . . . . 16 A N . 16602 1 81 . 1 1 26 26 VAL H H 1 7.842 0.02 . 1 . . . . 17 V HN . 16602 1 82 . 1 1 26 26 VAL C C 13 177.426 0.1 . 1 . . . . 17 V C . 16602 1 83 . 1 1 26 26 VAL CA C 13 63.728 0.1 . 1 . . . . 17 V CA . 16602 1 84 . 1 1 26 26 VAL CB C 13 30.294 0.1 . 1 . . . . 17 V CB . 16602 1 85 . 1 1 26 26 VAL N N 15 119.503 0.2 . 1 . . . . 17 V N . 16602 1 86 . 1 1 27 27 LEU H H 1 8.135 0.02 . 1 . . . . 18 L HN . 16602 1 87 . 1 1 27 27 LEU C C 13 178.960 0.1 . 1 . . . . 18 L C . 16602 1 88 . 1 1 27 27 LEU CA C 13 57.866 0.1 . 1 . . . . 18 L CA . 16602 1 89 . 1 1 27 27 LEU CB C 13 40.088 0.1 . 1 . . . . 18 L CB . 16602 1 90 . 1 1 27 27 LEU N N 15 120.136 0.2 . 1 . . . . 18 L N . 16602 1 91 . 1 1 28 28 LYS H H 1 8.220 0.02 . 1 . . . . 19 K HN . 16602 1 92 . 1 1 28 28 LYS C C 13 179.129 0.1 . 1 . . . . 19 K C . 16602 1 93 . 1 1 28 28 LYS CA C 13 59.373 0.1 . 1 . . . . 19 K CA . 16602 1 94 . 1 1 28 28 LYS CB C 13 31.300 0.1 . 1 . . . . 19 K CB . 16602 1 95 . 1 1 28 28 LYS N N 15 119.419 0.2 . 1 . . . . 19 K N . 16602 1 96 . 1 1 29 29 ALA H H 1 7.744 0.02 . 1 . . . . 20 A HN . 16602 1 97 . 1 1 29 29 ALA C C 13 179.988 0.1 . 1 . . . . 20 A C . 16602 1 98 . 1 1 29 29 ALA CA C 13 54.531 0.1 . 1 . . . . 20 A CA . 16602 1 99 . 1 1 29 29 ALA CB C 13 17.420 0.1 . 1 . . . . 20 A CB . 16602 1 100 . 1 1 29 29 ALA N N 15 123.146 0.2 . 1 . . . . 20 A N . 16602 1 101 . 1 1 30 30 LEU H H 1 8.517 0.02 . 1 . . . . 21 L HN . 16602 1 102 . 1 1 30 30 LEU C C 13 178.581 0.1 . 1 . . . . 21 L C . 16602 1 103 . 1 1 30 30 LEU CA C 13 57.801 0.1 . 1 . . . . 21 L CA . 16602 1 104 . 1 1 30 30 LEU CB C 13 41.001 0.1 . 1 . . . . 21 L CB . 16602 1 105 . 1 1 30 30 LEU N N 15 120.712 0.2 . 1 . . . . 21 L N . 16602 1 106 . 1 1 31 31 ASN H H 1 8.439 0.02 . 1 . . . . 22 N HN . 16602 1 107 . 1 1 31 31 ASN C C 13 178.032 0.1 . 1 . . . . 22 N C . 16602 1 108 . 1 1 31 31 ASN CA C 13 56.381 0.1 . 1 . . . . 22 N CA . 16602 1 109 . 1 1 31 31 ASN CB C 13 38.820 0.1 . 1 . . . . 22 N CB . 16602 1 110 . 1 1 31 31 ASN N N 15 118.275 0.2 . 1 . . . . 22 N N . 16602 1 111 . 1 1 32 32 ALA H H 1 8.024 0.02 . 1 . . . . 23 A HN . 16602 1 112 . 1 1 32 32 ALA C C 13 179.670 0.1 . 1 . . . . 23 A C . 16602 1 113 . 1 1 32 32 ALA CA C 13 54.687 0.1 . 1 . . . . 23 A CA . 16602 1 114 . 1 1 32 32 ALA CB C 13 17.404 0.1 . 1 . . . . 23 A CB . 16602 1 115 . 1 1 32 32 ALA N N 15 121.518 0.2 . 1 . . . . 23 A N . 16602 1 116 . 1 1 33 33 THR H H 1 7.961 0.02 . 1 . . . . 24 T HN . 16602 1 117 . 1 1 33 33 THR C C 13 177.161 0.1 . 1 . . . . 24 T C . 16602 1 118 . 1 1 33 33 THR CA C 13 65.879 0.1 . 1 . . . . 24 T CA . 16602 1 119 . 1 1 33 33 THR CB C 13 68.412 0.1 . 1 . . . . 24 T CB . 16602 1 120 . 1 1 33 33 THR N N 15 115.634 0.2 . 1 . . . . 24 T N . 16602 1 121 . 1 1 34 34 LEU H H 1 8.157 0.02 . 1 . . . . 25 L HN . 16602 1 122 . 1 1 34 34 LEU C C 13 177.887 0.1 . 1 . . . . 25 L C . 16602 1 123 . 1 1 34 34 LEU CA C 13 56.846 0.1 . 1 . . . . 25 L CA . 16602 1 124 . 1 1 34 34 LEU CB C 13 40.683 0.1 . 1 . . . . 25 L CB . 16602 1 125 . 1 1 34 34 LEU N N 15 121.920 0.2 . 1 . . . . 25 L N . 16602 1 126 . 1 1 35 35 HIS H H 1 7.765 0.02 . 1 . . . . 26 H HN . 16602 1 127 . 1 1 35 35 HIS C C 13 176.433 0.1 . 1 . . . . 26 H C . 16602 1 128 . 1 1 35 35 HIS CA C 13 57.558 0.1 . 1 . . . . 26 H CA . 16602 1 129 . 1 1 35 35 HIS CB C 13 28.323 0.1 . 1 . . . . 26 H CB . 16602 1 130 . 1 1 35 35 HIS N N 15 115.196 0.2 . 1 . . . . 26 H N . 16602 1 131 . 1 1 36 36 SER H H 1 7.893 0.02 . 1 . . . . 27 S HN . 16602 1 132 . 1 1 36 36 SER C C 13 176.072 0.1 . 1 . . . . 27 S C . 16602 1 133 . 1 1 36 36 SER CA C 13 59.339 0.1 . 1 . . . . 27 S CA . 16602 1 134 . 1 1 36 36 SER CB C 13 63.773 0.1 . 1 . . . . 27 S CB . 16602 1 135 . 1 1 36 36 SER N N 15 114.307 0.2 . 1 . . . . 27 S N . 16602 1 136 . 1 1 37 37 ASN C C 13 176.490 0.1 . 1 . . . . 28 N C . 16602 1 137 . 1 1 37 37 ASN CA C 13 54.112 0.1 . 1 . . . . 28 N CA . 16602 1 138 . 1 1 37 37 ASN CB C 13 38.449 0.1 . 1 . . . . 28 N CB . 16602 1 139 . 1 1 38 38 LEU H H 1 7.856 0.02 . 1 . . . . 29 L HN . 16602 1 140 . 1 1 38 38 LEU C C 13 177.372 0.1 . 1 . . . . 29 L C . 16602 1 141 . 1 1 38 38 LEU CA C 13 56.278 0.1 . 1 . . . . 29 L CA . 16602 1 142 . 1 1 38 38 LEU CB C 13 41.799 0.1 . 1 . . . . 29 L CB . 16602 1 143 . 1 1 38 38 LEU N N 15 119.611 0.2 . 1 . . . . 29 L N . 16602 1 144 . 1 1 39 39 LEU H H 1 7.719 0.02 . 1 . . . . 30 L HN . 16602 1 145 . 1 1 39 39 LEU C C 13 177.374 0.1 . 1 . . . . 30 L C . 16602 1 146 . 1 1 39 39 LEU CA C 13 54.802 0.1 . 1 . . . . 30 L CA . 16602 1 147 . 1 1 39 39 LEU CB C 13 41.485 0.1 . 1 . . . . 30 L CB . 16602 1 148 . 1 1 39 39 LEU N N 15 117.152 0.2 . 1 . . . . 30 L N . 16602 1 149 . 1 1 40 40 CYS H H 1 7.728 0.02 . 1 . . . . 31 C HN . 16602 1 150 . 1 1 40 40 CYS C C 13 175.567 0.1 . 1 . . . . 31 C C . 16602 1 151 . 1 1 40 40 CYS CA C 13 57.884 0.1 . 1 . . . . 31 C CA . 16602 1 152 . 1 1 40 40 CYS CB C 13 27.538 0.1 . 1 . . . . 31 C CB . 16602 1 153 . 1 1 40 40 CYS N N 15 117.455 0.2 . 1 . . . . 31 C N . 16602 1 154 . 1 1 41 41 ARG H H 1 8.143 0.02 . 1 . . . . 32 R HN . 16602 1 155 . 1 1 41 41 ARG C C 13 175.683 0.1 . 1 . . . . 32 R C . 16602 1 156 . 1 1 41 41 ARG CA C 13 53.620 0.1 . 1 . . . . 32 R CA . 16602 1 157 . 1 1 41 41 ARG CB C 13 27.413 0.1 . 1 . . . . 32 R CB . 16602 1 158 . 1 1 41 41 ARG N N 15 123.229 0.2 . 1 . . . . 32 R N . 16602 1 159 . 1 1 42 42 PRO C C 13 177.602 0.1 . 1 . . . . 33 P C . 16602 1 160 . 1 1 42 42 PRO CA C 13 62.867 0.1 . 1 . . . . 33 P CA . 16602 1 161 . 1 1 42 42 PRO CB C 13 31.386 0.1 . 1 . . . . 33 P CB . 16602 1 162 . 1 1 43 43 GLY H H 1 8.123 0.02 . 1 . . . . 34 G HN . 16602 1 163 . 1 1 43 43 GLY C C 13 174.262 0.1 . 1 . . . . 34 G C . 16602 1 164 . 1 1 43 43 GLY CA C 13 44.169 0.1 . 1 . . . . 34 G CA . 16602 1 165 . 1 1 43 43 GLY N N 15 108.748 0.2 . 1 . . . . 34 G N . 16602 1 166 . 1 1 44 44 PRO C C 13 177.917 0.1 . 1 . . . . 35 P C . 16602 1 167 . 1 1 44 44 PRO CA C 13 63.033 0.1 . 1 . . . . 35 P CA . 16602 1 168 . 1 1 44 44 PRO CB C 13 31.178 0.1 . 1 . . . . 35 P CB . 16602 1 169 . 1 1 45 45 GLY H H 1 8.361 0.02 . 1 . . . . 36 G HN . 16602 1 170 . 1 1 45 45 GLY C C 13 175.579 0.1 . 1 . . . . 36 G C . 16602 1 171 . 1 1 45 45 GLY CA C 13 44.869 0.1 . 1 . . . . 36 G CA . 16602 1 172 . 1 1 45 45 GLY N N 15 109.035 0.2 . 1 . . . . 36 G N . 16602 1 173 . 1 1 46 46 LEU H H 1 8.007 0.02 . 1 . . . . 37 L HN . 16602 1 174 . 1 1 46 46 LEU C C 13 177.841 0.1 . 1 . . . . 37 L C . 16602 1 175 . 1 1 46 46 LEU CA C 13 54.581 0.1 . 1 . . . . 37 L CA . 16602 1 176 . 1 1 46 46 LEU CB C 13 41.783 0.1 . 1 . . . . 37 L CB . 16602 1 177 . 1 1 46 46 LEU N N 15 121.864 0.2 . 1 . . . . 37 L N . 16602 1 178 . 1 1 47 47 GLY H H 1 8.166 0.02 . 1 . . . . 38 G HN . 16602 1 179 . 1 1 47 47 GLY C C 13 174.438 0.1 . 1 . . . . 38 G C . 16602 1 180 . 1 1 47 47 GLY CA C 13 44.200 0.1 . 1 . . . . 38 G CA . 16602 1 181 . 1 1 47 47 GLY N N 15 109.592 0.2 . 1 . . . . 38 G N . 16602 1 182 . 1 1 48 48 PRO C C 13 177.536 0.1 . 1 . . . . 39 P C . 16602 1 183 . 1 1 48 48 PRO CA C 13 63.170 0.1 . 1 . . . . 39 P CA . 16602 1 184 . 1 1 48 48 PRO CB C 13 31.253 0.1 . 1 . . . . 39 P CB . 16602 1 185 . 1 1 49 49 ASP H H 1 8.305 0.02 . 1 . . . . 40 D HN . 16602 1 186 . 1 1 49 49 ASP C C 13 176.969 0.1 . 1 . . . . 40 D C . 16602 1 187 . 1 1 49 49 ASP CA C 13 54.071 0.1 . 1 . . . . 40 D CA . 16602 1 188 . 1 1 49 49 ASP CB C 13 40.469 0.1 . 1 . . . . 40 D CB . 16602 1 189 . 1 1 49 49 ASP N N 15 119.652 0.2 . 1 . . . . 40 D N . 16602 1 190 . 1 1 50 50 ASN H H 1 8.126 0.02 . 1 . . . . 41 N HN . 16602 1 191 . 1 1 50 50 ASN C C 13 176.384 0.1 . 1 . . . . 41 N C . 16602 1 192 . 1 1 50 50 ASN CA C 13 53.272 0.1 . 1 . . . . 41 N CA . 16602 1 193 . 1 1 50 50 ASN CB C 13 38.462 0.1 . 1 . . . . 41 N CB . 16602 1 194 . 1 1 50 50 ASN N N 15 118.643 0.2 . 1 . . . . 41 N N . 16602 1 195 . 1 1 51 51 GLN H H 1 8.342 0.02 . 1 . . . . 42 Q HN . 16602 1 196 . 1 1 51 51 GLN C C 13 177.082 0.1 . 1 . . . . 42 Q C . 16602 1 197 . 1 1 51 51 GLN CA C 13 55.899 0.1 . 1 . . . . 42 Q CA . 16602 1 198 . 1 1 51 51 GLN CB C 13 28.615 0.1 . 1 . . . . 42 Q CB . 16602 1 199 . 1 1 51 51 GLN N N 15 120.389 0.2 . 1 . . . . 42 Q N . 16602 1 200 . 1 1 52 52 THR H H 1 8.007 0.02 . 1 . . . . 43 T HN . 16602 1 201 . 1 1 52 52 THR C C 13 176.076 0.1 . 1 . . . . 43 T C . 16602 1 202 . 1 1 52 52 THR CA C 13 61.889 0.1 . 1 . . . . 43 T CA . 16602 1 203 . 1 1 52 52 THR CB C 13 69.410 0.1 . 1 . . . . 43 T CB . 16602 1 204 . 1 1 52 52 THR N N 15 114.698 0.2 . 1 . . . . 43 T N . 16602 1 205 . 1 1 53 53 GLU H H 1 8.268 0.02 . 1 . . . . 44 E HN . 16602 1 206 . 1 1 53 53 GLU C C 13 177.268 0.1 . 1 . . . . 44 E C . 16602 1 207 . 1 1 53 53 GLU CA C 13 56.532 0.1 . 1 . . . . 44 E CA . 16602 1 208 . 1 1 53 53 GLU CB C 13 29.478 0.1 . 1 . . . . 44 E CB . 16602 1 209 . 1 1 53 53 GLU N N 15 122.994 0.2 . 1 . . . . 44 E N . 16602 1 210 . 1 1 54 54 GLU H H 1 8.293 0.02 . 1 . . . . 45 E HN . 16602 1 211 . 1 1 54 54 GLU CA C 13 56.330 0.1 . 1 . . . . 45 E CA . 16602 1 212 . 1 1 54 54 GLU CB C 13 29.529 0.1 . 1 . . . . 45 E CB . 16602 1 213 . 1 1 54 54 GLU N N 15 122.083 0.2 . 1 . . . . 45 E N . 16602 1 214 . 1 1 55 55 ARG H H 1 8.302 0.02 . 1 . . . . 46 R HN . 16602 1 215 . 1 1 55 55 ARG C C 13 177.058 0.1 . 1 . . . . 46 R C . 16602 1 216 . 1 1 55 55 ARG CA C 13 56.262 0.1 . 1 . . . . 46 R CA . 16602 1 217 . 1 1 55 55 ARG CB C 13 29.757 0.1 . 1 . . . . 46 R CB . 16602 1 218 . 1 1 55 55 ARG N N 15 122.659 0.2 . 1 . . . . 46 R N . 16602 1 219 . 1 1 56 56 ARG H H 1 8.170 0.02 . 1 . . . . 47 R HN . 16602 1 220 . 1 1 56 56 ARG C C 13 176.900 0.1 . 1 . . . . 47 R C . 16602 1 221 . 1 1 56 56 ARG CA C 13 55.831 0.1 . 1 . . . . 47 R CA . 16602 1 222 . 1 1 56 56 ARG CB C 13 30.178 0.1 . 1 . . . . 47 R CB . 16602 1 223 . 1 1 56 56 ARG N N 15 122.193 0.2 . 1 . . . . 47 R N . 16602 1 224 . 1 1 57 57 ALA H H 1 8.171 0.02 . 1 . . . . 48 A HN . 16602 1 225 . 1 1 57 57 ALA C C 13 177.703 0.1 . 1 . . . . 48 A C . 16602 1 226 . 1 1 57 57 ALA CA C 13 52.071 0.1 . 1 . . . . 48 A CA . 16602 1 227 . 1 1 57 57 ALA CB C 13 18.615 0.1 . 1 . . . . 48 A CB . 16602 1 228 . 1 1 57 57 ALA N N 15 124.764 0.2 . 1 . . . . 48 A N . 16602 1 229 . 1 1 58 58 SER H H 1 8.035 0.02 . 1 . . . . 49 S HN . 16602 1 230 . 1 1 58 58 SER C C 13 175.542 0.1 . 1 . . . . 49 S C . 16602 1 231 . 1 1 58 58 SER CA C 13 57.704 0.1 . 1 . . . . 49 S CA . 16602 1 232 . 1 1 58 58 SER CB C 13 63.814 0.1 . 1 . . . . 49 S CB . 16602 1 233 . 1 1 58 58 SER N N 15 115.158 0.2 . 1 . . . . 49 S N . 16602 1 234 . 1 1 59 59 LEU H H 1 8.084 0.02 . 1 . . . . 50 L HN . 16602 1 235 . 1 1 59 59 LEU C C 13 176.295 0.1 . 1 . . . . 50 L C . 16602 1 236 . 1 1 59 59 LEU CA C 13 52.669 0.1 . 1 . . . . 50 L CA . 16602 1 237 . 1 1 59 59 LEU CB C 13 41.069 0.1 . 1 . . . . 50 L CB . 16602 1 238 . 1 1 59 59 LEU N N 15 124.470 0.2 . 1 . . . . 50 L N . 16602 1 239 . 1 1 61 61 GLY H H 1 8.457 0.02 . 1 . . . . 52 G HN . 16602 1 240 . 1 1 61 61 GLY CA C 13 44.893 0.1 . 1 . . . . 52 G CA . 16602 1 241 . 1 1 61 61 GLY N N 15 110.095 0.2 . 1 . . . . 52 G N . 16602 1 242 . 1 1 62 62 ARG H H 1 8.030 0.02 . 1 . . . . 53 R HN . 16602 1 243 . 1 1 62 62 ARG CA C 13 55.988 0.1 . 1 . . . . 53 R CA . 16602 1 244 . 1 1 62 62 ARG CB C 13 30.160 0.1 . 1 . . . . 53 R CB . 16602 1 245 . 1 1 62 62 ARG N N 15 120.129 0.2 . 1 . . . . 53 R N . 16602 1 246 . 1 1 64 64 ASP H H 1 8.041 0.02 . 1 . . . . 55 D HN . 16602 1 247 . 1 1 64 64 ASP C C 13 176.954 0.1 . 1 . . . . 55 D C . 16602 1 248 . 1 1 64 64 ASP CA C 13 54.129 0.1 . 1 . . . . 55 D CA . 16602 1 249 . 1 1 64 64 ASP CB C 13 40.986 0.1 . 1 . . . . 55 D CB . 16602 1 250 . 1 1 64 64 ASP N N 15 120.242 0.2 . 1 . . . . 55 D N . 16602 1 251 . 1 1 65 65 ASN H H 1 8.408 0.02 . 1 . . . . 56 N HN . 16602 1 252 . 1 1 65 65 ASN C C 13 176.994 0.1 . 1 . . . . 56 N C . 16602 1 253 . 1 1 65 65 ASN CA C 13 53.424 0.1 . 1 . . . . 56 N CA . 16602 1 254 . 1 1 65 65 ASN CB C 13 38.367 0.1 . 1 . . . . 56 N CB . 16602 1 255 . 1 1 65 65 ASN N N 15 119.266 0.2 . 1 . . . . 56 N N . 16602 1 256 . 1 1 66 66 SER H H 1 8.365 0.02 . 1 . . . . 57 S HN . 16602 1 257 . 1 1 66 66 SER CB C 13 62.893 0.1 . 1 . . . . 57 S CB . 16602 1 258 . 1 1 66 66 SER N N 15 116.415 0.2 . 1 . . . . 57 S N . 16602 1 259 . 1 1 67 67 TYR H H 1 8.063 0.02 . 1 . . . . 58 Y HN . 16602 1 260 . 1 1 67 67 TYR C C 13 177.586 0.1 . 1 . . . . 58 Y C . 16602 1 261 . 1 1 67 67 TYR CA C 13 59.704 0.1 . 1 . . . . 58 Y CA . 16602 1 262 . 1 1 67 67 TYR CB C 13 36.595 0.1 . 1 . . . . 58 Y CB . 16602 1 263 . 1 1 67 67 TYR N N 15 119.360 0.2 . 1 . . . . 58 Y N . 16602 1 264 . 1 1 68 68 MET H H 1 7.639 0.02 . 1 . . . . 59 M HN . 16602 1 265 . 1 1 68 68 MET C C 13 177.907 0.1 . 1 . . . . 59 M C . 16602 1 266 . 1 1 68 68 MET CA C 13 58.179 0.1 . 1 . . . . 59 M CA . 16602 1 267 . 1 1 68 68 MET CB C 13 36.619 0.1 . 1 . . . . 59 M CB . 16602 1 268 . 1 1 68 68 MET N N 15 118.757 0.2 . 1 . . . . 59 M N . 16602 1 269 . 1 1 69 69 TYR H H 1 7.514 0.02 . 1 . . . . 60 Y HN . 16602 1 270 . 1 1 69 69 TYR HD2 H 1 6.974 0.02 . 3 . . . . 60 Y HD2 . 16602 1 271 . 1 1 69 69 TYR C C 13 178.118 0.1 . 1 . . . . 60 Y C . 16602 1 272 . 1 1 69 69 TYR CA C 13 60.284 0.1 . 1 . . . . 60 Y CA . 16602 1 273 . 1 1 69 69 TYR CB C 13 36.784 0.1 . 1 . . . . 60 Y CB . 16602 1 274 . 1 1 69 69 TYR N N 15 116.942 0.2 . 1 . . . . 60 Y N . 16602 1 275 . 1 1 70 70 ILE H H 1 7.723 0.02 . 1 . . . . 61 I HN . 16602 1 276 . 1 1 70 70 ILE C C 13 177.966 0.1 . 1 . . . . 61 I C . 16602 1 277 . 1 1 70 70 ILE CA C 13 64.545 0.1 . 1 . . . . 61 I CA . 16602 1 278 . 1 1 70 70 ILE CB C 13 37.045 0.1 . 1 . . . . 61 I CB . 16602 1 279 . 1 1 70 70 ILE N N 15 118.148 0.2 . 1 . . . . 61 I N . 16602 1 280 . 1 1 71 71 LEU H H 1 7.942 0.02 . 1 . . . . 62 L HN . 16602 1 281 . 1 1 71 71 LEU HD21 H 1 0.844 0.02 . 2 . . . . 62 L HD21 . 16602 1 282 . 1 1 71 71 LEU HD22 H 1 0.844 0.02 . 2 . . . . 62 L HD21 . 16602 1 283 . 1 1 71 71 LEU HD23 H 1 0.844 0.02 . 2 . . . . 62 L HD21 . 16602 1 284 . 1 1 71 71 LEU HG H 1 1.167 0.02 . 1 . . . . 62 L HG . 16602 1 285 . 1 1 71 71 LEU C C 13 178.427 0.1 . 1 . . . . 62 L C . 16602 1 286 . 1 1 71 71 LEU CA C 13 58.004 0.1 . 1 . . . . 62 L CA . 16602 1 287 . 1 1 71 71 LEU CB C 13 40.693 0.1 . 1 . . . . 62 L CB . 16602 1 288 . 1 1 71 71 LEU N N 15 119.642 0.2 . 1 . . . . 62 L N . 16602 1 289 . 1 1 72 72 PHE CA C 13 60.933 0.1 . 1 . . . . 63 F CA . 16602 1 290 . 1 1 72 72 PHE CB C 13 38.330 0.1 . 1 . . . . 63 F CB . 16602 1 291 . 1 1 73 73 VAL H H 1 8.122 0.02 . 1 . . . . 64 V HN . 16602 1 292 . 1 1 73 73 VAL CA C 13 66.742 0.1 . 1 . . . . 64 V CA . 16602 1 293 . 1 1 73 73 VAL CB C 13 30.127 0.1 . 1 . . . . 64 V CB . 16602 1 294 . 1 1 73 73 VAL N N 15 117.772 0.2 . 1 . . . . 64 V N . 16602 1 295 . 1 1 74 74 MET H H 1 8.382 0.02 . 1 . . . . 65 M HN . 16602 1 296 . 1 1 74 74 MET C C 13 178.102 0.1 . 1 . . . . 65 M C . 16602 1 297 . 1 1 74 74 MET CA C 13 58.915 0.1 . 1 . . . . 65 M CA . 16602 1 298 . 1 1 74 74 MET CB C 13 31.873 0.1 . 1 . . . . 65 M CB . 16602 1 299 . 1 1 74 74 MET N N 15 118.658 0.2 . 1 . . . . 65 M N . 16602 1 300 . 1 1 75 75 PHE H H 1 8.442 0.02 . 1 . . . . 66 F HN . 16602 1 301 . 1 1 75 75 PHE C C 13 177.098 0.1 . 1 . . . . 66 F C . 16602 1 302 . 1 1 75 75 PHE CA C 13 61.129 0.1 . 1 . . . . 66 F CA . 16602 1 303 . 1 1 75 75 PHE CB C 13 38.192 0.1 . 1 . . . . 66 F CB . 16602 1 304 . 1 1 75 75 PHE N N 15 119.863 0.2 . 1 . . . . 66 F N . 16602 1 305 . 1 1 76 76 LEU H H 1 8.244 0.02 . 1 . . . . 67 L HN . 16602 1 306 . 1 1 76 76 LEU C C 13 179.577 0.1 . 1 . . . . 67 L C . 16602 1 307 . 1 1 76 76 LEU CA C 13 57.371 0.1 . 1 . . . . 67 L CA . 16602 1 308 . 1 1 76 76 LEU CB C 13 40.389 0.1 . 1 . . . . 67 L CB . 16602 1 309 . 1 1 76 76 LEU N N 15 119.055 0.2 . 1 . . . . 67 L N . 16602 1 310 . 1 1 77 77 PHE H H 1 8.729 0.02 . 1 . . . . 68 F HN . 16602 1 311 . 1 1 77 77 PHE C C 13 177.058 0.1 . 1 . . . . 68 F C . 16602 1 312 . 1 1 77 77 PHE CA C 13 61.177 0.1 . 1 . . . . 68 F CA . 16602 1 313 . 1 1 77 77 PHE CB C 13 38.782 0.1 . 1 . . . . 68 F CB . 16602 1 314 . 1 1 77 77 PHE N N 15 121.531 0.2 . 1 . . . . 68 F N . 16602 1 315 . 1 1 78 78 ALA H H 1 8.425 0.02 . 1 . . . . 69 A HN . 16602 1 316 . 1 1 78 78 ALA C C 13 178.989 0.1 . 1 . . . . 69 A C . 16602 1 317 . 1 1 78 78 ALA CA C 13 55.282 0.1 . 1 . . . . 69 A CA . 16602 1 318 . 1 1 78 78 ALA CB C 13 17.124 0.1 . 1 . . . . 69 A CB . 16602 1 319 . 1 1 78 78 ALA N N 15 121.550 0.2 . 1 . . . . 69 A N . 16602 1 320 . 1 1 79 79 VAL H H 1 8.210 0.02 . 1 . . . . 70 V HN . 16602 1 321 . 1 1 79 79 VAL C C 13 178.396 0.1 . 1 . . . . 70 V C . 16602 1 322 . 1 1 79 79 VAL CA C 13 65.529 0.1 . 1 . . . . 70 V CA . 16602 1 323 . 1 1 79 79 VAL CB C 13 30.491 0.1 . 1 . . . . 70 V CB . 16602 1 324 . 1 1 79 79 VAL N N 15 114.999 0.2 . 1 . . . . 70 V N . 16602 1 325 . 1 1 80 80 THR H H 1 7.878 0.02 . 1 . . . . 71 T HN . 16602 1 326 . 1 1 80 80 THR CA C 13 67.687 0.1 . 1 . . . . 71 T CA . 16602 1 327 . 1 1 80 80 THR N N 15 119.664 0.2 . 1 . . . . 71 T N . 16602 1 328 . 1 1 81 81 VAL H H 1 8.251 0.02 . 1 . . . . 72 V HN . 16602 1 329 . 1 1 81 81 VAL CA C 13 66.573 0.1 . 1 . . . . 72 V CA . 16602 1 330 . 1 1 81 81 VAL N N 15 120.433 0.2 . 1 . . . . 72 V N . 16602 1 331 . 1 1 82 82 GLY H H 1 8.520 0.02 . 1 . . . . 73 G HN . 16602 1 332 . 1 1 82 82 GLY CA C 13 47.311 0.1 . 1 . . . . 73 G CA . 16602 1 333 . 1 1 82 82 GLY N N 15 106.238 0.2 . 1 . . . . 73 G N . 16602 1 334 . 1 1 83 83 SER H H 1 8.091 0.02 . 1 . . . . 74 S HN . 16602 1 335 . 1 1 83 83 SER C C 13 178.791 0.1 . 1 . . . . 74 S C . 16602 1 336 . 1 1 83 83 SER CA C 13 63.289 0.1 . 1 . . . . 74 S CA . 16602 1 337 . 1 1 83 83 SER CB C 13 62.285 0.1 . 1 . . . . 74 S CB . 16602 1 338 . 1 1 83 83 SER N N 15 117.883 0.2 . 1 . . . . 74 S N . 16602 1 339 . 1 1 84 84 LEU H H 1 7.791 0.02 . 1 . . . . 75 L HN . 16602 1 340 . 1 1 84 84 LEU C C 13 178.792 0.1 . 1 . . . . 75 L C . 16602 1 341 . 1 1 84 84 LEU CA C 13 57.768 0.1 . 1 . . . . 75 L CA . 16602 1 342 . 1 1 84 84 LEU CB C 13 40.886 0.1 . 1 . . . . 75 L CB . 16602 1 343 . 1 1 84 84 LEU N N 15 122.778 0.2 . 1 . . . . 75 L N . 16602 1 344 . 1 1 85 85 ILE CA C 13 65.330 0.1 . 1 . . . . 76 I CA . 16602 1 345 . 1 1 85 85 ILE CB C 13 35.869 0.1 . 1 . . . . 76 I CB . 16602 1 346 . 1 1 86 86 LEU H H 1 8.445 0.02 . 1 . . . . 77 L HN . 16602 1 347 . 1 1 86 86 LEU C C 13 179.014 0.1 . 1 . . . . 77 L C . 16602 1 348 . 1 1 86 86 LEU CA C 13 57.818 0.1 . 1 . . . . 77 L CA . 16602 1 349 . 1 1 86 86 LEU CB C 13 40.905 0.1 . 1 . . . . 77 L CB . 16602 1 350 . 1 1 86 86 LEU N N 15 121.975 0.2 . 1 . . . . 77 L N . 16602 1 351 . 1 1 87 87 GLY H H 1 8.697 0.02 . 1 . . . . 78 G HN . 16602 1 352 . 1 1 87 87 GLY C C 13 176.612 0.1 . 1 . . . . 78 G C . 16602 1 353 . 1 1 87 87 GLY CA C 13 46.989 0.1 . 1 . . . . 78 G CA . 16602 1 354 . 1 1 87 87 GLY N N 15 106.709 0.2 . 1 . . . . 78 G N . 16602 1 355 . 1 1 88 88 TYR H H 1 8.578 0.02 . 1 . . . . 79 Y HN . 16602 1 356 . 1 1 88 88 TYR C C 13 178.100 0.1 . 1 . . . . 79 Y C . 16602 1 357 . 1 1 88 88 TYR CA C 13 61.419 0.1 . 1 . . . . 79 Y CA . 16602 1 358 . 1 1 88 88 TYR CB C 13 37.429 0.1 . 1 . . . . 79 Y CB . 16602 1 359 . 1 1 88 88 TYR N N 15 122.495 0.2 . 1 . . . . 79 Y N . 16602 1 360 . 1 1 89 89 THR H H 1 8.381 0.02 . 1 . . . . 80 T HN . 16602 1 361 . 1 1 89 89 THR C C 13 177.566 0.1 . 1 . . . . 80 T C . 16602 1 362 . 1 1 89 89 THR CA C 13 65.233 0.1 . 1 . . . . 80 T CA . 16602 1 363 . 1 1 89 89 THR CB C 13 68.788 0.1 . 1 . . . . 80 T CB . 16602 1 364 . 1 1 89 89 THR N N 15 111.701 0.2 . 1 . . . . 80 T N . 16602 1 365 . 1 1 90 90 ARG H H 1 7.957 0.02 . 1 . . . . 81 R HN . 16602 1 366 . 1 1 90 90 ARG C C 13 177.481 0.1 . 1 . . . . 81 R C . 16602 1 367 . 1 1 90 90 ARG CA C 13 56.504 0.1 . 1 . . . . 81 R CA . 16602 1 368 . 1 1 90 90 ARG CB C 13 29.294 0.1 . 1 . . . . 81 R CB . 16602 1 369 . 1 1 90 90 ARG N N 15 120.436 0.2 . 1 . . . . 81 R N . 16602 1 370 . 1 1 91 91 SER H H 1 7.710 0.02 . 1 . . . . 82 S HN . 16602 1 371 . 1 1 91 91 SER C C 13 176.179 0.1 . 1 . . . . 82 S C . 16602 1 372 . 1 1 91 91 SER CA C 13 59.562 0.1 . 1 . . . . 82 S CA . 16602 1 373 . 1 1 91 91 SER CB C 13 63.503 0.1 . 1 . . . . 82 S CB . 16602 1 374 . 1 1 91 91 SER N N 15 114.573 0.2 . 1 . . . . 82 S N . 16602 1 375 . 1 1 92 92 ARG H H 1 7.584 0.02 . 1 . . . . 83 R HN . 16602 1 376 . 1 1 92 92 ARG N N 15 120.956 0.2 . 1 . . . . 83 R N . 16602 1 377 . 1 1 93 93 LYS H H 1 7.866 0.02 . 1 . . . . 84 K HN . 16602 1 378 . 1 1 93 93 LYS C C 13 177.197 0.1 . 1 . . . . 84 K C . 16602 1 379 . 1 1 93 93 LYS CA C 13 55.952 0.1 . 1 . . . . 84 K CA . 16602 1 380 . 1 1 93 93 LYS CB C 13 31.871 0.1 . 1 . . . . 84 K CB . 16602 1 381 . 1 1 93 93 LYS N N 15 120.579 0.2 . 1 . . . . 84 K N . 16602 1 382 . 1 1 94 94 VAL H H 1 7.717 0.02 . 1 . . . . 85 V HN . 16602 1 383 . 1 1 94 94 VAL C C 13 176.648 0.1 . 1 . . . . 85 V C . 16602 1 384 . 1 1 94 94 VAL CA C 13 62.049 0.1 . 1 . . . . 85 V CA . 16602 1 385 . 1 1 94 94 VAL CB C 13 31.765 0.1 . 1 . . . . 85 V CB . 16602 1 386 . 1 1 94 94 VAL N N 15 119.170 0.2 . 1 . . . . 85 V N . 16602 1 387 . 1 1 95 95 ASP H H 1 8.212 0.02 . 1 . . . . 86 D HN . 16602 1 388 . 1 1 95 95 ASP C C 13 177.085 0.1 . 1 . . . . 86 D C . 16602 1 389 . 1 1 95 95 ASP CA C 13 53.847 0.1 . 1 . . . . 86 D CA . 16602 1 390 . 1 1 95 95 ASP CB C 13 40.978 0.1 . 1 . . . . 86 D CB . 16602 1 391 . 1 1 95 95 ASP N N 15 123.626 0.2 . 1 . . . . 86 D N . 16602 1 392 . 1 1 96 96 LYS C C 13 177.247 0.1 . 1 . . . . 87 K C . 16602 1 393 . 1 1 96 96 LYS CA C 13 56.163 0.1 . 1 . . . . 87 K CA . 16602 1 394 . 1 1 97 97 ARG H H 1 7.797 0.02 . 1 . . . . 88 R HN . 16602 1 395 . 1 1 97 97 ARG C C 13 176.625 0.1 . 1 . . . . 88 R C . 16602 1 396 . 1 1 97 97 ARG CA C 13 61.889 0.1 . 1 . . . . 88 R CA . 16602 1 397 . 1 1 97 97 ARG CB C 13 31.968 0.1 . 1 . . . . 88 R CB . 16602 1 398 . 1 1 97 97 ARG N N 15 119.660 0.2 . 1 . . . . 88 R N . 16602 1 399 . 1 1 98 98 SER H H 1 8.114 0.02 . 1 . . . . 89 S HN . 16602 1 400 . 1 1 98 98 SER C C 13 175.135 0.1 . 1 . . . . 89 S C . 16602 1 401 . 1 1 98 98 SER CA C 13 58.043 0.1 . 1 . . . . 89 S CA . 16602 1 402 . 1 1 98 98 SER CB C 13 63.549 0.1 . 1 . . . . 89 S CB . 16602 1 403 . 1 1 98 98 SER N N 15 116.983 0.2 . 1 . . . . 89 S N . 16602 1 404 . 1 1 99 99 ASP H H 1 7.857 0.02 . 1 . . . . 90 D HN . 16602 1 405 . 1 1 99 99 ASP C C 13 176.445 0.1 . 1 . . . . 90 D C . 16602 1 406 . 1 1 99 99 ASP CB C 13 42.578 0.1 . 1 . . . . 90 D CB . 16602 1 407 . 1 1 99 99 ASP N N 15 122.956 0.2 . 1 . . . . 90 D N . 16602 1 408 . 1 1 100 100 PRO C C 13 178.118 0.1 . 1 . . . . 91 P C . 16602 1 409 . 1 1 100 100 PRO CA C 13 63.917 0.1 . 1 . . . . 91 P CA . 16602 1 410 . 1 1 100 100 PRO CB C 13 31.805 0.1 . 1 . . . . 91 P CB . 16602 1 411 . 1 1 101 101 TYR H H 1 8.163 0.02 . 1 . . . . 92 Y HN . 16602 1 412 . 1 1 101 101 TYR C C 13 177.426 0.1 . 1 . . . . 92 Y C . 16602 1 413 . 1 1 101 101 TYR CA C 13 59.737 0.1 . 1 . . . . 92 Y CA . 16602 1 414 . 1 1 101 101 TYR CB C 13 37.225 0.1 . 1 . . . . 92 Y CB . 16602 1 415 . 1 1 101 101 TYR N N 15 118.472 0.2 . 1 . . . . 92 Y N . 16602 1 416 . 1 1 102 102 HIS H H 1 8.053 0.02 . 1 . . . . 93 H HN . 16602 1 417 . 1 1 102 102 HIS C C 13 177.100 0.1 . 1 . . . . 93 H C . 16602 1 418 . 1 1 102 102 HIS CA C 13 58.677 0.1 . 1 . . . . 93 H CA . 16602 1 419 . 1 1 102 102 HIS CB C 13 28.952 0.1 . 1 . . . . 93 H CB . 16602 1 420 . 1 1 102 102 HIS N N 15 118.162 0.2 . 1 . . . . 93 H N . 16602 1 421 . 1 1 103 103 VAL H H 1 7.683 0.02 . 1 . . . . 94 V HN . 16602 1 422 . 1 1 103 103 VAL C C 13 177.125 0.1 . 1 . . . . 94 V C . 16602 1 423 . 1 1 103 103 VAL CA C 13 64.593 0.1 . 1 . . . . 94 V CA . 16602 1 424 . 1 1 103 103 VAL CB C 13 29.521 0.1 . 1 . . . . 94 V CB . 16602 1 425 . 1 1 103 103 VAL N N 15 119.177 0.2 . 1 . . . . 94 V N . 16602 1 426 . 1 1 104 104 TYR H H 1 7.780 0.02 . 1 . . . . 95 Y HN . 16602 1 427 . 1 1 104 104 TYR CA C 13 59.756 0.1 . 1 . . . . 95 Y CA . 16602 1 428 . 1 1 104 104 TYR CB C 13 38.548 0.1 . 1 . . . . 95 Y CB . 16602 1 429 . 1 1 104 104 TYR N N 15 119.238 0.2 . 1 . . . . 95 Y N . 16602 1 430 . 1 1 105 105 ILE CA C 13 62.438 0.1 . 1 . . . . 96 I CA . 16602 1 431 . 1 1 106 106 LYS H H 1 7.926 0.02 . 1 . . . . 97 K HN . 16602 1 432 . 1 1 106 106 LYS CA C 13 58.252 0.1 . 1 . . . . 97 K CA . 16602 1 433 . 1 1 106 106 LYS CB C 13 31.588 0.1 . 1 . . . . 97 K CB . 16602 1 434 . 1 1 106 106 LYS N N 15 121.012 0.2 . 1 . . . . 97 K N . 16602 1 435 . 1 1 107 107 ASN H H 1 8.097 0.02 . 1 . . . . 98 N HN . 16602 1 436 . 1 1 107 107 ASN CA C 13 54.111 0.1 . 1 . . . . 98 N CA . 16602 1 437 . 1 1 107 107 ASN CB C 13 38.019 0.1 . 1 . . . . 98 N CB . 16602 1 438 . 1 1 107 107 ASN N N 15 116.702 0.2 . 1 . . . . 98 N N . 16602 1 439 . 1 1 108 108 ARG C C 13 177.389 0.1 . 1 . . . . 99 R C . 16602 1 440 . 1 1 108 108 ARG CA C 13 56.395 0.1 . 1 . . . . 99 R CA . 16602 1 441 . 1 1 108 108 ARG CB C 13 29.812 0.1 . 1 . . . . 99 R CB . 16602 1 442 . 1 1 109 109 VAL H H 1 7.869 0.02 . 1 . . . . 100 V HN . 16602 1 443 . 1 1 109 109 VAL HG11 H 1 0.863 0.02 . 2 . . . . 100 V HG11 . 16602 1 444 . 1 1 109 109 VAL HG12 H 1 0.863 0.02 . 2 . . . . 100 V HG11 . 16602 1 445 . 1 1 109 109 VAL HG13 H 1 0.863 0.02 . 2 . . . . 100 V HG11 . 16602 1 446 . 1 1 109 109 VAL HG21 H 1 1.212 0.02 . 2 . . . . 100 V HG21 . 16602 1 447 . 1 1 109 109 VAL HG22 H 1 1.212 0.02 . 2 . . . . 100 V HG21 . 16602 1 448 . 1 1 109 109 VAL HG23 H 1 1.212 0.02 . 2 . . . . 100 V HG21 . 16602 1 449 . 1 1 109 109 VAL C C 13 176.754 0.1 . 1 . . . . 100 V C . 16602 1 450 . 1 1 109 109 VAL CA C 13 62.416 0.1 . 1 . . . . 100 V CA . 16602 1 451 . 1 1 109 109 VAL CB C 13 31.522 0.1 . 1 . . . . 100 V CB . 16602 1 452 . 1 1 109 109 VAL N N 15 117.505 0.2 . 1 . . . . 100 V N . 16602 1 453 . 1 1 110 110 SER H H 1 7.876 0.02 . 1 . . . . 101 S HN . 16602 1 454 . 1 1 110 110 SER C C 13 175.799 0.1 . 1 . . . . 101 S C . 16602 1 455 . 1 1 110 110 SER CA C 13 58.567 0.1 . 1 . . . . 101 S CA . 16602 1 456 . 1 1 110 110 SER CB C 13 63.613 0.1 . 1 . . . . 101 S CB . 16602 1 457 . 1 1 110 110 SER N N 15 116.497 0.2 . 1 . . . . 101 S N . 16602 1 458 . 1 1 111 111 MET H H 1 7.987 0.02 . 1 . . . . 102 M HN . 16602 1 459 . 1 1 111 111 MET CA C 13 55.984 0.1 . 1 . . . . 102 M CA . 16602 1 460 . 1 1 111 111 MET CB C 13 32.129 0.1 . 1 . . . . 102 M CB . 16602 1 461 . 1 1 111 111 MET N N 15 121.774 0.2 . 1 . . . . 102 M N . 16602 1 462 . 1 1 112 112 ILE H H 1 7.334 0.02 . 1 . . . . 103 I HN . 16602 1 463 . 1 1 112 112 ILE N N 15 123.719 0.2 . 1 . . . . 103 I N . 16602 1 stop_ save_