data_17629 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17629 _Entry.Title ; Yeast Nbp2p SH3 domain in complex with a peptide from Ste20p ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-07 _Entry.Accession_date 2011-05-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Maryna Gorelik . . . 17629 2 Alan Davidson . R. . 17629 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17629 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID complex . 17629 Nbp2p . 17629 peptide . 17629 SH3 . 17629 Ste20p . 17629 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17629 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 280 17629 '15N chemical shifts' 71 17629 '1H chemical shifts' 564 17629 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 2 . . 2012-01-25 2011-05-07 update BMRB 'update entry information' 17629 1 . . 2011-06-03 2011-05-07 original author 'original release' 17629 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LCS 'BMRB Entry Tracking System' 17629 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17629 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Not known' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Maryna Gorelik . . . 17629 1 2 Alan Davidson . R. . 17629 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17629 _Assembly.ID 1 _Assembly.Name 'Nbp2_SH3 and Ste20_peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 Nbp2_SH3 1 $Nbp2_SH3 A . yes native no no . . . 17629 1 2 Ste20_peptide 2 $Ste20_peptide B . yes native no no . . . 17629 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nbp2_SH3 _Entity.Sf_category entity _Entity.Sf_framecode Nbp2_SH3 _Entity.Entry_ID 17629 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Nbp2_SH3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAIVNQRAVALYDFEPENDN ELRLAEGDIVFISYKHGQGW LVAENESGSKTGLVPEEFVS YIQPELEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-2 and 66-67 represent non-native residues obtained from cloning. Residues 68-73 represent His tag.' _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'SH3 domain from NAP1-binding protein 2' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7562.403 _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 no PDB 1YN8 . "Sh3 Domain Of Yeast Nbp2" . . . . . 79.45 59 100.00 100.00 1.78e-33 . . . . 17629 1 2 no PDB 2LCS . "Yeast Nbp2p Sh3 Domain In Complex With A Peptide From Ste20p" . . . . . 100.00 73 100.00 100.00 4.13e-45 . . . . 17629 1 3 no DBJ BAA07790 . "Nap1-binding protein [Saccharomyces cerevisiae]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 4 no DBJ GAA22392 . "K7_Nbp2p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 86.30 234 98.41 100.00 2.36e-36 . . . . 17629 1 5 no EMBL CAA90382 . "Nbp2p [Saccharomyces cerevisiae]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 6 no EMBL CAY78665 . "Nbp2p [Saccharomyces cerevisiae EC1118]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 7 no GB AAS56004 . "YDR162C [Saccharomyces cerevisiae]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 8 no GB AHY75148 . "Nbp2p [Saccharomyces cerevisiae YJM993]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 9 no GB AJP37876 . "Nbp2p [Saccharomyces cerevisiae YJM1078]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 10 no GB AJU57998 . "Nbp2p [Saccharomyces cerevisiae YJM189]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 11 no GB AJU58693 . "Nbp2p [Saccharomyces cerevisiae YJM193]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 12 no REF NP_010446 . "Nbp2p [Saccharomyces cerevisiae S288c]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 13 no SP Q12163 . "RecName: Full=NAP1-binding protein 2" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 1 14 no TPG DAA12002 . "TPA: Nbp2p [Saccharomyces cerevisiae S288c]" . . . . . 86.30 236 100.00 100.00 8.31e-37 . . . . 17629 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 -4 MET . 17629 1 2 -3 ALA . 17629 1 3 -2 ILE . 17629 1 4 -1 VAL . 17629 1 5 1 ASN . 17629 1 6 2 GLN . 17629 1 7 3 ARG . 17629 1 8 4 ALA . 17629 1 9 5 VAL . 17629 1 10 6 ALA . 17629 1 11 7 LEU . 17629 1 12 8 TYR . 17629 1 13 9 ASP . 17629 1 14 10 PHE . 17629 1 15 11 GLU . 17629 1 16 12 PRO . 17629 1 17 13 GLU . 17629 1 18 14 ASN . 17629 1 19 15 ASP . 17629 1 20 16 ASN . 17629 1 21 17 GLU . 17629 1 22 18 LEU . 17629 1 23 19 ARG . 17629 1 24 20 LEU . 17629 1 25 21 ALA . 17629 1 26 22 GLU . 17629 1 27 23 GLY . 17629 1 28 24 ASP . 17629 1 29 25 ILE . 17629 1 30 26 VAL . 17629 1 31 27 PHE . 17629 1 32 28 ILE . 17629 1 33 29 SER . 17629 1 34 30 TYR . 17629 1 35 31 LYS . 17629 1 36 32 HIS . 17629 1 37 33 GLY . 17629 1 38 34 GLN . 17629 1 39 35 GLY . 17629 1 40 36 TRP . 17629 1 41 37 LEU . 17629 1 42 38 VAL . 17629 1 43 39 ALA . 17629 1 44 40 GLU . 17629 1 45 41 ASN . 17629 1 46 42 GLU . 17629 1 47 43 SER . 17629 1 48 44 GLY . 17629 1 49 45 SER . 17629 1 50 46 LYS . 17629 1 51 47 THR . 17629 1 52 48 GLY . 17629 1 53 49 LEU . 17629 1 54 50 VAL . 17629 1 55 51 PRO . 17629 1 56 52 GLU . 17629 1 57 53 GLU . 17629 1 58 54 PHE . 17629 1 59 55 VAL . 17629 1 60 56 SER . 17629 1 61 57 TYR . 17629 1 62 58 ILE . 17629 1 63 59 GLN . 17629 1 64 60 PRO . 17629 1 65 61 GLU . 17629 1 66 62 LEU . 17629 1 67 63 GLU . 17629 1 68 64 HIS . 17629 1 69 65 HIS . 17629 1 70 66 HIS . 17629 1 71 67 HIS . 17629 1 72 68 HIS . 17629 1 73 69 HIS . 17629 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 17629 1 . ALA 2 2 17629 1 . ILE 3 3 17629 1 . VAL 4 4 17629 1 . ASN 5 5 17629 1 . GLN 6 6 17629 1 . ARG 7 7 17629 1 . ALA 8 8 17629 1 . VAL 9 9 17629 1 . ALA 10 10 17629 1 . LEU 11 11 17629 1 . TYR 12 12 17629 1 . ASP 13 13 17629 1 . PHE 14 14 17629 1 . GLU 15 15 17629 1 . PRO 16 16 17629 1 . GLU 17 17 17629 1 . ASN 18 18 17629 1 . ASP 19 19 17629 1 . ASN 20 20 17629 1 . GLU 21 21 17629 1 . LEU 22 22 17629 1 . ARG 23 23 17629 1 . LEU 24 24 17629 1 . ALA 25 25 17629 1 . GLU 26 26 17629 1 . GLY 27 27 17629 1 . ASP 28 28 17629 1 . ILE 29 29 17629 1 . VAL 30 30 17629 1 . PHE 31 31 17629 1 . ILE 32 32 17629 1 . SER 33 33 17629 1 . TYR 34 34 17629 1 . LYS 35 35 17629 1 . HIS 36 36 17629 1 . GLY 37 37 17629 1 . GLN 38 38 17629 1 . GLY 39 39 17629 1 . TRP 40 40 17629 1 . LEU 41 41 17629 1 . VAL 42 42 17629 1 . ALA 43 43 17629 1 . GLU 44 44 17629 1 . ASN 45 45 17629 1 . GLU 46 46 17629 1 . SER 47 47 17629 1 . GLY 48 48 17629 1 . SER 49 49 17629 1 . LYS 50 50 17629 1 . THR 51 51 17629 1 . GLY 52 52 17629 1 . LEU 53 53 17629 1 . VAL 54 54 17629 1 . PRO 55 55 17629 1 . GLU 56 56 17629 1 . GLU 57 57 17629 1 . PHE 58 58 17629 1 . VAL 59 59 17629 1 . SER 60 60 17629 1 . TYR 61 61 17629 1 . ILE 62 62 17629 1 . GLN 63 63 17629 1 . PRO 64 64 17629 1 . GLU 65 65 17629 1 . LEU 66 66 17629 1 . GLU 67 67 17629 1 . HIS 68 68 17629 1 . HIS 69 69 17629 1 . HIS 70 70 17629 1 . HIS 71 71 17629 1 . HIS 72 72 17629 1 . HIS 73 73 17629 1 stop_ save_ save_Ste20_peptide _Entity.Sf_category entity _Entity.Sf_framecode Ste20_peptide _Entity.Entry_ID 17629 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Ste20_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GKFIPSRPAPKPPSSA _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Peptide from Serine/threonine-protein kinase STE20' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1639.933 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 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 16970 . Peptide_from_Serine/Threonine_kinase_Ste20 . . . . . 100.00 16 100.00 100.00 3.43e+00 . . . . 17629 2 2 no PDB 2KYM . "Solution Structure Of The Bem1p Sh3-Ci Domain From L.Elongisporus In Complex With Ste20p Peptide" . . . . . 100.00 16 100.00 100.00 3.43e+00 . . . . 17629 2 3 no PDB 2LCS . "Yeast Nbp2p Sh3 Domain In Complex With A Peptide From Ste20p" . . . . . 100.00 16 100.00 100.00 3.43e+00 . . . . 17629 2 4 no PDB 2RQW . "Solution Structure Of Bem1p Sh3ci Domain Complexed With Ste20p-Prr Peptide" . . . . . 100.00 24 100.00 100.00 1.98e+00 . . . . 17629 2 5 no DBJ GAA23703 . "K7_Ste20p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 939 100.00 100.00 2.46e+00 . . . . 17629 2 6 no GB AAA35038 . "serine/threonine protein kinase [Saccharomyces cerevisiae]" . . . . . 100.00 939 100.00 100.00 2.41e+00 . . . . 17629 2 7 no GB AAA35111 . "protein kinase [Saccharomyces cerevisiae]" . . . . . 100.00 939 100.00 100.00 2.48e+00 . . . . 17629 2 8 no GB AAB69747 . "Ste20p: Protein kinase; component of the G-protein-coupled pheromone response pathway [Saccharomyces cerevisiae]" . . . . . 100.00 939 100.00 100.00 2.48e+00 . . . . 17629 2 9 no GB AHY77690 . "Ste20p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 939 100.00 100.00 2.48e+00 . . . . 17629 2 10 no GB EDN62227 . "PAK family kinase [Saccharomyces cerevisiae YJM789]" . . . . . 100.00 939 100.00 100.00 2.48e+00 . . . . 17629 2 11 no REF NP_011856 . "Ste20p [Saccharomyces cerevisiae S288c]" . . . . . 100.00 939 100.00 100.00 2.48e+00 . . . . 17629 2 12 no SP Q03497 . "RecName: Full=Serine/threonine-protein kinase STE20 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 939 100.00 100.00 2.48e+00 . . . . 17629 2 13 no TPG DAA06681 . "TPA: mitogen-activated protein kinase kinase kinase kinase STE20 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 939 100.00 100.00 2.48e+00 . . . . 17629 2 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 GLY . 17629 2 2 -8 LYS . 17629 2 3 -7 PHE . 17629 2 4 -6 ILE . 17629 2 5 -5 PRO . 17629 2 6 -4 SER . 17629 2 7 -3 ARG . 17629 2 8 -2 PRO . 17629 2 9 -1 ALA . 17629 2 10 0 PRO . 17629 2 11 1 LYS . 17629 2 12 2 PRO . 17629 2 13 3 PRO . 17629 2 14 4 SER . 17629 2 15 5 SER . 17629 2 16 6 ALA . 17629 2 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 17629 2 . LYS 2 2 17629 2 . PHE 3 3 17629 2 . ILE 4 4 17629 2 . PRO 5 5 17629 2 . SER 6 6 17629 2 . ARG 7 7 17629 2 . PRO 8 8 17629 2 . ALA 9 9 17629 2 . PRO 10 10 17629 2 . LYS 11 11 17629 2 . PRO 12 12 17629 2 . PRO 13 13 17629 2 . SER 14 14 17629 2 . SER 15 15 17629 2 . ALA 16 16 17629 2 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 17629 _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 $Nbp2_SH3 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . Nbp2 . . . . 17629 1 2 2 $Ste20_peptide . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . Ste20 . . . . 17629 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 17629 _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 $Nbp2_SH3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21 . . . . . . 17629 1 2 2 $Ste20_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17629 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17629 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Nbp2 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $Nbp2_SH3 . . 0.7 . . mM 0.1 . . . 17629 1 2 'Ste20 peptide' 'natural abundance' . . 2 $Ste20_peptide . . 1.4 . . mM 0.1 . . . 17629 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17629 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17629 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05% . . % . . . . 17629 1 6 D2O 'natural abundance' . . . . . . 5% . . % . . . . 17629 1 7 H2O 'natural abundance' . . . . . . 95% . . % . . . . 17629 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17629 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Nbp2 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $Nbp2_SH3 . . 0.7 . . mM 0.1 . . . 17629 2 2 'Ste20 peptide' 'natural abundance' . . 2 $Ste20_peptide . . 1.4 . . mM 0.1 . . . 17629 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17629 2 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17629 2 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17629 2 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17629 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17629 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Nbp2 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $Nbp2_SH3 . . 0.7 . . mM 0.1 . . . 17629 3 2 'Ste20 peptide' 'natural abundance' . . 2 $Ste20_peptide . . 0.7 . . mM 0.1 . . . 17629 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17629 3 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17629 3 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17629 3 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17629 3 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17629 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 17629 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Nbp2 SH3' '[U-99% 13C; U-99% 15N]' . . 1 $Nbp2_SH3 . . 0.7 . . mM 0.1 . . . 17629 4 2 'Ste20 peptide' 'natural abundance' . . 2 $Ste20_peptide . . 0.7 . . mM 0.1 . . . 17629 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17629 4 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17629 4 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 17629 4 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17629 4 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 17629 _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' 100 . mM 17629 1 pH 6.8 . pH 17629 1 pressure 1 . atm 17629 1 temperature 273 . K 17629 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17629 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17629 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17629 1 'peak picking' 17629 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17629 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17629 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17629 2 'data analysis' 17629 2 'structure solution' 17629 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17629 _Software.ID 3 _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' . . 17629 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17629 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17629 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17629 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17629 4 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 17629 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17629 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model INOVA _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 17629 _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 INOVA . 500 . . . 17629 1 2 spectrometer_2 Bruker INOVA . 800 . . . 17629 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 17629 _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 . . . . . . . . . . . . . . . . 17629 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 8 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17629 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17629 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17629 1 11 'N15 C13 filtered 2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 12 '15N C13 filtered 2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 1 13 '13C half-filtered 3D 1H-13C NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17629 1 14 '13C filtered 2D 1H-1H COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17629 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 17629 _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 . indirect 0.251449530 . . . . . . . . . 17629 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17629 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17629 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 17629 _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 4 '3D HNCO' . . . 17629 1 5 '3D HN(CO)CA' . . . 17629 1 9 '3D 1H-15N NOESY' . . . 17629 1 10 '3D 1H-13C NOESY' . . . 17629 1 11 'N15 C13 filtered 2D 1H-1H TOCSY' . . . 17629 1 12 '15N C13 filtered 2D 1H-1H NOESY' . . . 17629 1 14 '13C filtered 2D 1H-1H COSY' . . . 17629 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 H H 1 8.361 0.009 . 1 . . . A -3 ALA H . 17629 1 2 . 1 1 2 2 ALA HA H 1 4.616 0.009 . 1 . . . A -3 ALA HA . 17629 1 3 . 1 1 2 2 ALA HB1 H 1 1.398 0.003 . 1 . . . A -3 ALA HB1 . 17629 1 4 . 1 1 2 2 ALA HB2 H 1 1.398 0.003 . 1 . . . A -3 ALA HB2 . 17629 1 5 . 1 1 2 2 ALA HB3 H 1 1.398 0.003 . 1 . . . A -3 ALA HB3 . 17629 1 6 . 1 1 2 2 ALA C C 13 176.439 0.000 . 1 . . . A -3 ALA C . 17629 1 7 . 1 1 2 2 ALA CA C 13 51.573 0.015 . 1 . . . A -3 ALA CA . 17629 1 8 . 1 1 2 2 ALA CB C 13 20.200 0.016 . 1 . . . A -3 ALA CB . 17629 1 9 . 1 1 2 2 ALA N N 15 125.410 0.012 . 1 . . . A -3 ALA N . 17629 1 10 . 1 1 3 3 ILE H H 1 8.470 0.009 . 1 . . . A -2 ILE H . 17629 1 11 . 1 1 3 3 ILE HA H 1 4.146 0.003 . 1 . . . A -2 ILE HA . 17629 1 12 . 1 1 3 3 ILE HB H 1 1.826 0.005 . 1 . . . A -2 ILE HB . 17629 1 13 . 1 1 3 3 ILE HG12 H 1 1.540 0.003 . 2 . . . A -2 ILE HG12 . 17629 1 14 . 1 1 3 3 ILE HG13 H 1 1.215 0.006 . 2 . . . A -2 ILE HG13 . 17629 1 15 . 1 1 3 3 ILE HG21 H 1 0.912 0.001 . 1 . . . A -2 ILE HG21 . 17629 1 16 . 1 1 3 3 ILE HG22 H 1 0.912 0.001 . 1 . . . A -2 ILE HG22 . 17629 1 17 . 1 1 3 3 ILE HG23 H 1 0.912 0.001 . 1 . . . A -2 ILE HG23 . 17629 1 18 . 1 1 3 3 ILE HD11 H 1 0.879 0.007 . 1 . . . A -2 ILE HD11 . 17629 1 19 . 1 1 3 3 ILE HD12 H 1 0.879 0.007 . 1 . . . A -2 ILE HD12 . 17629 1 20 . 1 1 3 3 ILE HD13 H 1 0.879 0.007 . 1 . . . A -2 ILE HD13 . 17629 1 21 . 1 1 3 3 ILE C C 13 175.856 0.000 . 1 . . . A -2 ILE C . 17629 1 22 . 1 1 3 3 ILE CA C 13 61.665 0.023 . 1 . . . A -2 ILE CA . 17629 1 23 . 1 1 3 3 ILE CB C 13 38.611 0.003 . 1 . . . A -2 ILE CB . 17629 1 24 . 1 1 3 3 ILE CG1 C 13 27.726 0.023 . 1 . . . A -2 ILE CG1 . 17629 1 25 . 1 1 3 3 ILE CG2 C 13 17.709 0.003 . 1 . . . A -2 ILE CG2 . 17629 1 26 . 1 1 3 3 ILE CD1 C 13 12.872 0.009 . 1 . . . A -2 ILE CD1 . 17629 1 27 . 1 1 3 3 ILE N N 15 123.092 0.008 . 1 . . . A -2 ILE N . 17629 1 28 . 1 1 4 4 VAL H H 1 8.167 0.007 . 1 . . . A -1 VAL H . 17629 1 29 . 1 1 4 4 VAL HA H 1 4.089 0.003 . 1 . . . A -1 VAL HA . 17629 1 30 . 1 1 4 4 VAL HB H 1 1.830 0.013 . 1 . . . A -1 VAL HB . 17629 1 31 . 1 1 4 4 VAL HG11 H 1 0.877 0.003 . 2 . . . A -1 VAL HG11 . 17629 1 32 . 1 1 4 4 VAL HG12 H 1 0.877 0.003 . 2 . . . A -1 VAL HG12 . 17629 1 33 . 1 1 4 4 VAL HG13 H 1 0.877 0.003 . 2 . . . A -1 VAL HG13 . 17629 1 34 . 1 1 4 4 VAL C C 13 175.190 0.000 . 1 . . . A -1 VAL C . 17629 1 35 . 1 1 4 4 VAL CA C 13 62.779 0.000 . 1 . . . A -1 VAL CA . 17629 1 36 . 1 1 4 4 VAL CB C 13 33.532 0.013 . 1 . . . A -1 VAL CB . 17629 1 37 . 1 1 4 4 VAL CG1 C 13 20.801 0.016 . 2 . . . A -1 VAL CG1 . 17629 1 38 . 1 1 4 4 VAL N N 15 125.149 0.005 . 1 . . . A -1 VAL N . 17629 1 39 . 1 1 5 5 ASN H H 1 8.238 0.005 . 1 . . . A 1 ASN H . 17629 1 40 . 1 1 5 5 ASN HA H 1 4.661 0.005 . 1 . . . A 1 ASN HA . 17629 1 41 . 1 1 5 5 ASN HB2 H 1 2.900 0.007 . 2 . . . A 1 ASN HB2 . 17629 1 42 . 1 1 5 5 ASN HB3 H 1 2.775 0.007 . 2 . . . A 1 ASN HB3 . 17629 1 43 . 1 1 5 5 ASN HD21 H 1 6.734 0.008 . 2 . . . A 1 ASN HD21 . 17629 1 44 . 1 1 5 5 ASN HD22 H 1 7.447 0.009 . 2 . . . A 1 ASN HD22 . 17629 1 45 . 1 1 5 5 ASN C C 13 174.455 0.000 . 1 . . . A 1 ASN C . 17629 1 46 . 1 1 5 5 ASN CA C 13 53.340 0.008 . 1 . . . A 1 ASN CA . 17629 1 47 . 1 1 5 5 ASN CB C 13 37.870 0.000 . 1 . . . A 1 ASN CB . 17629 1 48 . 1 1 5 5 ASN N N 15 121.258 0.020 . 1 . . . A 1 ASN N . 17629 1 49 . 1 1 5 5 ASN ND2 N 15 111.152 0.027 . 1 . . . A 1 ASN ND2 . 17629 1 50 . 1 1 6 6 GLN H H 1 8.073 0.008 . 1 . . . A 2 GLN H . 17629 1 51 . 1 1 6 6 GLN HA H 1 4.546 0.004 . 1 . . . A 2 GLN HA . 17629 1 52 . 1 1 6 6 GLN HB2 H 1 2.101 0.002 . 2 . . . A 2 GLN HB2 . 17629 1 53 . 1 1 6 6 GLN HB3 H 1 1.844 0.006 . 2 . . . A 2 GLN HB3 . 17629 1 54 . 1 1 6 6 GLN HG2 H 1 2.242 0.001 . 2 . . . A 2 GLN HG2 . 17629 1 55 . 1 1 6 6 GLN HG3 H 1 2.182 0.001 . 2 . . . A 2 GLN HG3 . 17629 1 56 . 1 1 6 6 GLN HE21 H 1 6.689 0.008 . 2 . . . A 2 GLN HE21 . 17629 1 57 . 1 1 6 6 GLN HE22 H 1 7.474 0.010 . 2 . . . A 2 GLN HE22 . 17629 1 58 . 1 1 6 6 GLN C C 13 174.756 0.000 . 1 . . . A 2 GLN C . 17629 1 59 . 1 1 6 6 GLN CA C 13 55.269 0.000 . 1 . . . A 2 GLN CA . 17629 1 60 . 1 1 6 6 GLN CB C 13 31.970 0.000 . 1 . . . A 2 GLN CB . 17629 1 61 . 1 1 6 6 GLN CG C 13 33.930 0.000 . 1 . . . A 2 GLN CG . 17629 1 62 . 1 1 6 6 GLN N N 15 118.930 0.006 . 1 . . . A 2 GLN N . 17629 1 63 . 1 1 6 6 GLN NE2 N 15 112.264 0.022 . 1 . . . A 2 GLN NE2 . 17629 1 64 . 1 1 7 7 ARG H H 1 8.722 0.010 . 1 . . . A 3 ARG H . 17629 1 65 . 1 1 7 7 ARG HA H 1 4.720 0.009 . 1 . . . A 3 ARG HA . 17629 1 66 . 1 1 7 7 ARG HB2 H 1 1.802 0.003 . 2 . . . A 3 ARG HB2 . 17629 1 67 . 1 1 7 7 ARG HB3 H 1 1.717 0.006 . 2 . . . A 3 ARG HB3 . 17629 1 68 . 1 1 7 7 ARG HG2 H 1 1.571 0.005 . 2 . . . A 3 ARG HG2 . 17629 1 69 . 1 1 7 7 ARG HG3 H 1 1.388 0.007 . 2 . . . A 3 ARG HG3 . 17629 1 70 . 1 1 7 7 ARG HD2 H 1 3.183 0.002 . 2 . . . A 3 ARG HD2 . 17629 1 71 . 1 1 7 7 ARG HD3 H 1 3.183 0.002 . 2 . . . A 3 ARG HD3 . 17629 1 72 . 1 1 7 7 ARG C C 13 175.313 0.000 . 1 . . . A 3 ARG C . 17629 1 73 . 1 1 7 7 ARG CA C 13 56.469 0.000 . 1 . . . A 3 ARG CA . 17629 1 74 . 1 1 7 7 ARG CB C 13 32.540 0.000 . 1 . . . A 3 ARG CB . 17629 1 75 . 1 1 7 7 ARG CG C 13 28.590 0.000 . 1 . . . A 3 ARG CG . 17629 1 76 . 1 1 7 7 ARG CD C 13 43.640 0.000 . 1 . . . A 3 ARG CD . 17629 1 77 . 1 1 7 7 ARG N N 15 124.908 0.013 . 1 . . . A 3 ARG N . 17629 1 78 . 1 1 8 8 ALA H H 1 9.198 0.010 . 1 . . . A 4 ALA H . 17629 1 79 . 1 1 8 8 ALA HA H 1 4.990 0.010 . 1 . . . A 4 ALA HA . 17629 1 80 . 1 1 8 8 ALA HB1 H 1 0.867 0.004 . 1 . . . A 4 ALA HB1 . 17629 1 81 . 1 1 8 8 ALA HB2 H 1 0.867 0.004 . 1 . . . A 4 ALA HB2 . 17629 1 82 . 1 1 8 8 ALA HB3 H 1 0.867 0.004 . 1 . . . A 4 ALA HB3 . 17629 1 83 . 1 1 8 8 ALA C C 13 173.314 0.000 . 1 . . . A 4 ALA C . 17629 1 84 . 1 1 8 8 ALA CA C 13 50.770 0.000 . 1 . . . A 4 ALA CA . 17629 1 85 . 1 1 8 8 ALA CB C 13 23.215 0.035 . 1 . . . A 4 ALA CB . 17629 1 86 . 1 1 8 8 ALA N N 15 126.210 0.015 . 1 . . . A 4 ALA N . 17629 1 87 . 1 1 9 9 VAL H H 1 8.684 0.008 . 1 . . . A 5 VAL H . 17629 1 88 . 1 1 9 9 VAL HA H 1 5.283 0.005 . 1 . . . A 5 VAL HA . 17629 1 89 . 1 1 9 9 VAL HB H 1 1.771 0.004 . 1 . . . A 5 VAL HB . 17629 1 90 . 1 1 9 9 VAL HG11 H 1 0.833 0.002 . 2 . . . A 5 VAL HG11 . 17629 1 91 . 1 1 9 9 VAL HG12 H 1 0.833 0.002 . 2 . . . A 5 VAL HG12 . 17629 1 92 . 1 1 9 9 VAL HG13 H 1 0.833 0.002 . 2 . . . A 5 VAL HG13 . 17629 1 93 . 1 1 9 9 VAL HG21 H 1 0.860 0.002 . 2 . . . A 5 VAL HG21 . 17629 1 94 . 1 1 9 9 VAL HG22 H 1 0.860 0.002 . 2 . . . A 5 VAL HG22 . 17629 1 95 . 1 1 9 9 VAL HG23 H 1 0.860 0.002 . 2 . . . A 5 VAL HG23 . 17629 1 96 . 1 1 9 9 VAL C C 13 174.805 0.000 . 1 . . . A 5 VAL C . 17629 1 97 . 1 1 9 9 VAL CA C 13 57.825 0.000 . 1 . . . A 5 VAL CA . 17629 1 98 . 1 1 9 9 VAL CB C 13 35.157 0.000 . 1 . . . A 5 VAL CB . 17629 1 99 . 1 1 9 9 VAL CG1 C 13 19.521 0.000 . 2 . . . A 5 VAL CG1 . 17629 1 100 . 1 1 9 9 VAL CG2 C 13 21.621 0.000 . 2 . . . A 5 VAL CG2 . 17629 1 101 . 1 1 9 9 VAL N N 15 117.480 0.029 . 1 . . . A 5 VAL N . 17629 1 102 . 1 1 10 10 ALA H H 1 9.208 0.010 . 1 . . . A 6 ALA H . 17629 1 103 . 1 1 10 10 ALA HA H 1 4.675 0.003 . 1 . . . A 6 ALA HA . 17629 1 104 . 1 1 10 10 ALA HB1 H 1 1.606 0.003 . 1 . . . A 6 ALA HB1 . 17629 1 105 . 1 1 10 10 ALA HB2 H 1 1.606 0.003 . 1 . . . A 6 ALA HB2 . 17629 1 106 . 1 1 10 10 ALA HB3 H 1 1.606 0.003 . 1 . . . A 6 ALA HB3 . 17629 1 107 . 1 1 10 10 ALA C C 13 178.703 0.000 . 1 . . . A 6 ALA C . 17629 1 108 . 1 1 10 10 ALA CA C 13 51.821 0.001 . 1 . . . A 6 ALA CA . 17629 1 109 . 1 1 10 10 ALA CB C 13 20.197 0.000 . 1 . . . A 6 ALA CB . 17629 1 110 . 1 1 10 10 ALA N N 15 127.491 0.025 . 1 . . . A 6 ALA N . 17629 1 111 . 1 1 11 11 LEU H H 1 9.338 0.009 . 1 . . . A 7 LEU H . 17629 1 112 . 1 1 11 11 LEU HA H 1 3.886 0.002 . 1 . . . A 7 LEU HA . 17629 1 113 . 1 1 11 11 LEU HB2 H 1 0.944 0.011 . 2 . . . A 7 LEU HB2 . 17629 1 114 . 1 1 11 11 LEU HB3 H 1 0.453 0.008 . 2 . . . A 7 LEU HB3 . 17629 1 115 . 1 1 11 11 LEU HG H 1 1.224 0.007 . 1 . . . A 7 LEU HG . 17629 1 116 . 1 1 11 11 LEU HD11 H 1 0.612 0.006 . 2 . . . A 7 LEU HD11 . 17629 1 117 . 1 1 11 11 LEU HD12 H 1 0.612 0.006 . 2 . . . A 7 LEU HD12 . 17629 1 118 . 1 1 11 11 LEU HD13 H 1 0.612 0.006 . 2 . . . A 7 LEU HD13 . 17629 1 119 . 1 1 11 11 LEU HD21 H 1 0.635 0.008 . 2 . . . A 7 LEU HD21 . 17629 1 120 . 1 1 11 11 LEU HD22 H 1 0.635 0.008 . 2 . . . A 7 LEU HD22 . 17629 1 121 . 1 1 11 11 LEU HD23 H 1 0.635 0.008 . 2 . . . A 7 LEU HD23 . 17629 1 122 . 1 1 11 11 LEU C C 13 175.084 0.000 . 1 . . . A 7 LEU C . 17629 1 123 . 1 1 11 11 LEU CA C 13 55.345 0.000 . 1 . . . A 7 LEU CA . 17629 1 124 . 1 1 11 11 LEU CB C 13 43.437 0.000 . 1 . . . A 7 LEU CB . 17629 1 125 . 1 1 11 11 LEU CG C 13 26.492 0.000 . 1 . . . A 7 LEU CG . 17629 1 126 . 1 1 11 11 LEU CD1 C 13 21.560 0.000 . 2 . . . A 7 LEU CD1 . 17629 1 127 . 1 1 11 11 LEU CD2 C 13 25.293 0.000 . 2 . . . A 7 LEU CD2 . 17629 1 128 . 1 1 11 11 LEU N N 15 127.224 0.019 . 1 . . . A 7 LEU N . 17629 1 129 . 1 1 12 12 TYR H H 1 6.988 0.007 . 1 . . . A 8 TYR H . 17629 1 130 . 1 1 12 12 TYR HA H 1 4.773 0.004 . 1 . . . A 8 TYR HA . 17629 1 131 . 1 1 12 12 TYR HB2 H 1 3.175 0.003 . 2 . . . A 8 TYR HB2 . 17629 1 132 . 1 1 12 12 TYR HB3 H 1 2.307 0.006 . 2 . . . A 8 TYR HB3 . 17629 1 133 . 1 1 12 12 TYR HD1 H 1 6.614 0.003 . 3 . . . A 8 TYR HD1 . 17629 1 134 . 1 1 12 12 TYR HD2 H 1 6.614 0.003 . 3 . . . A 8 TYR HD2 . 17629 1 135 . 1 1 12 12 TYR HE1 H 1 6.613 0.002 . 3 . . . A 8 TYR HE1 . 17629 1 136 . 1 1 12 12 TYR HE2 H 1 6.613 0.002 . 3 . . . A 8 TYR HE2 . 17629 1 137 . 1 1 12 12 TYR C C 13 173.503 0.000 . 1 . . . A 8 TYR C . 17629 1 138 . 1 1 12 12 TYR CB C 13 42.787 0.054 . 1 . . . A 8 TYR CB . 17629 1 139 . 1 1 12 12 TYR CD2 C 13 134.083 0.004 . 3 . . . A 8 TYR CD2 . 17629 1 140 . 1 1 12 12 TYR CE2 C 13 117.600 0.000 . 3 . . . A 8 TYR CE2 . 17629 1 141 . 1 1 12 12 TYR N N 15 111.211 0.011 . 1 . . . A 8 TYR N . 17629 1 142 . 1 1 13 13 ASP H H 1 8.361 0.009 . 1 . . . A 9 ASP H . 17629 1 143 . 1 1 13 13 ASP HA H 1 4.603 0.003 . 1 . . . A 9 ASP HA . 17629 1 144 . 1 1 13 13 ASP HB2 H 1 2.827 0.002 . 2 . . . A 9 ASP HB2 . 17629 1 145 . 1 1 13 13 ASP HB3 H 1 2.625 0.006 . 2 . . . A 9 ASP HB3 . 17629 1 146 . 1 1 13 13 ASP C C 13 175.940 0.000 . 1 . . . A 9 ASP C . 17629 1 147 . 1 1 13 13 ASP CA C 13 54.569 0.000 . 1 . . . A 9 ASP CA . 17629 1 148 . 1 1 13 13 ASP CB C 13 41.489 0.000 . 1 . . . A 9 ASP CB . 17629 1 149 . 1 1 13 13 ASP N N 15 117.819 0.009 . 1 . . . A 9 ASP N . 17629 1 150 . 1 1 14 14 PHE H H 1 9.233 0.009 . 1 . . . A 10 PHE H . 17629 1 151 . 1 1 14 14 PHE HA H 1 5.075 0.005 . 1 . . . A 10 PHE HA . 17629 1 152 . 1 1 14 14 PHE HB2 H 1 3.246 0.004 . 2 . . . A 10 PHE HB2 . 17629 1 153 . 1 1 14 14 PHE HB3 H 1 2.829 0.005 . 2 . . . A 10 PHE HB3 . 17629 1 154 . 1 1 14 14 PHE HD1 H 1 7.333 0.003 . 3 . . . A 10 PHE HD1 . 17629 1 155 . 1 1 14 14 PHE HD2 H 1 7.333 0.003 . 3 . . . A 10 PHE HD2 . 17629 1 156 . 1 1 14 14 PHE HE1 H 1 7.331 0.003 . 3 . . . A 10 PHE HE1 . 17629 1 157 . 1 1 14 14 PHE HE2 H 1 7.331 0.003 . 3 . . . A 10 PHE HE2 . 17629 1 158 . 1 1 14 14 PHE C C 13 172.522 0.000 . 1 . . . A 10 PHE C . 17629 1 159 . 1 1 14 14 PHE CA C 13 56.389 0.000 . 1 . . . A 10 PHE CA . 17629 1 160 . 1 1 14 14 PHE CB C 13 42.864 0.000 . 1 . . . A 10 PHE CB . 17629 1 161 . 1 1 14 14 PHE CD2 C 13 131.390 0.007 . 3 . . . A 10 PHE CD2 . 17629 1 162 . 1 1 14 14 PHE CE2 C 13 128.977 0.001 . 3 . . . A 10 PHE CE2 . 17629 1 163 . 1 1 14 14 PHE N N 15 122.300 0.010 . 1 . . . A 10 PHE N . 17629 1 164 . 1 1 15 15 GLU H H 1 8.234 0.007 . 1 . . . A 11 GLU H . 17629 1 165 . 1 1 15 15 GLU HA H 1 4.687 0.003 . 1 . . . A 11 GLU HA . 17629 1 166 . 1 1 15 15 GLU HB2 H 1 1.823 0.004 . 2 . . . A 11 GLU HB2 . 17629 1 167 . 1 1 15 15 GLU HB3 H 1 1.823 0.004 . 2 . . . A 11 GLU HB3 . 17629 1 168 . 1 1 15 15 GLU HG2 H 1 2.217 0.003 . 2 . . . A 11 GLU HG2 . 17629 1 169 . 1 1 15 15 GLU HG3 H 1 2.125 0.001 . 2 . . . A 11 GLU HG3 . 17629 1 170 . 1 1 15 15 GLU C C 13 172.941 0.000 . 1 . . . A 11 GLU C . 17629 1 171 . 1 1 15 15 GLU CA C 13 51.415 0.000 . 1 . . . A 11 GLU CA . 17629 1 172 . 1 1 15 15 GLU CB C 13 30.190 0.000 . 1 . . . A 11 GLU CB . 17629 1 173 . 1 1 15 15 GLU CG C 13 34.911 0.000 . 1 . . . A 11 GLU CG . 17629 1 174 . 1 1 15 15 GLU N N 15 128.991 0.008 . 1 . . . A 11 GLU N . 17629 1 175 . 1 1 16 16 PRO HA H 1 4.090 0.002 . 1 . . . A 12 PRO HA . 17629 1 176 . 1 1 16 16 PRO HB2 H 1 1.866 0.011 . 2 . . . A 12 PRO HB2 . 17629 1 177 . 1 1 16 16 PRO HB3 H 1 2.233 0.003 . 2 . . . A 12 PRO HB3 . 17629 1 178 . 1 1 16 16 PRO HG2 H 1 1.998 0.004 . 2 . . . A 12 PRO HG2 . 17629 1 179 . 1 1 16 16 PRO HG3 H 1 1.609 0.004 . 2 . . . A 12 PRO HG3 . 17629 1 180 . 1 1 16 16 PRO HD2 H 1 3.713 0.006 . 2 . . . A 12 PRO HD2 . 17629 1 181 . 1 1 16 16 PRO HD3 H 1 3.537 0.002 . 2 . . . A 12 PRO HD3 . 17629 1 182 . 1 1 16 16 PRO C C 13 177.175 0.000 . 1 . . . A 12 PRO C . 17629 1 183 . 1 1 16 16 PRO CA C 13 62.599 0.000 . 1 . . . A 12 PRO CA . 17629 1 184 . 1 1 16 16 PRO CB C 13 34.485 0.000 . 1 . . . A 12 PRO CB . 17629 1 185 . 1 1 16 16 PRO CG C 13 27.651 0.022 . 1 . . . A 12 PRO CG . 17629 1 186 . 1 1 16 16 PRO CD C 13 50.756 0.000 . 1 . . . A 12 PRO CD . 17629 1 187 . 1 1 17 17 GLU H H 1 8.952 0.009 . 1 . . . A 13 GLU H . 17629 1 188 . 1 1 17 17 GLU HA H 1 4.379 0.001 . 1 . . . A 13 GLU HA . 17629 1 189 . 1 1 17 17 GLU HB2 H 1 2.237 0.005 . 2 . . . A 13 GLU HB2 . 17629 1 190 . 1 1 17 17 GLU HB3 H 1 1.598 0.004 . 2 . . . A 13 GLU HB3 . 17629 1 191 . 1 1 17 17 GLU HG2 H 1 2.253 0.003 . 2 . . . A 13 GLU HG2 . 17629 1 192 . 1 1 17 17 GLU HG3 H 1 2.198 0.001 . 2 . . . A 13 GLU HG3 . 17629 1 193 . 1 1 17 17 GLU C C 13 175.065 0.000 . 1 . . . A 13 GLU C . 17629 1 194 . 1 1 17 17 GLU CA C 13 55.581 0.000 . 1 . . . A 13 GLU CA . 17629 1 195 . 1 1 17 17 GLU CB C 13 31.777 0.000 . 1 . . . A 13 GLU CB . 17629 1 196 . 1 1 17 17 GLU CG C 13 36.382 0.000 . 1 . . . A 13 GLU CG . 17629 1 197 . 1 1 17 17 GLU N N 15 119.882 0.023 . 1 . . . A 13 GLU N . 17629 1 198 . 1 1 18 18 ASN H H 1 7.177 0.007 . 1 . . . A 14 ASN H . 17629 1 199 . 1 1 18 18 ASN HA H 1 4.870 0.005 . 1 . . . A 14 ASN HA . 17629 1 200 . 1 1 18 18 ASN HB2 H 1 2.669 0.004 . 2 . . . A 14 ASN HB2 . 17629 1 201 . 1 1 18 18 ASN HB3 H 1 2.445 0.004 . 2 . . . A 14 ASN HB3 . 17629 1 202 . 1 1 18 18 ASN HD21 H 1 7.131 0.006 . 2 . . . A 14 ASN HD21 . 17629 1 203 . 1 1 18 18 ASN HD22 H 1 7.640 0.008 . 2 . . . A 14 ASN HD22 . 17629 1 204 . 1 1 18 18 ASN C C 13 175.256 0.000 . 1 . . . A 14 ASN C . 17629 1 205 . 1 1 18 18 ASN CA C 13 51.950 0.000 . 1 . . . A 14 ASN CA . 17629 1 206 . 1 1 18 18 ASN CB C 13 43.446 0.000 . 1 . . . A 14 ASN CB . 17629 1 207 . 1 1 18 18 ASN N N 15 114.565 0.012 . 1 . . . A 14 ASN N . 17629 1 208 . 1 1 18 18 ASN ND2 N 15 115.550 0.034 . 1 . . . A 14 ASN ND2 . 17629 1 209 . 1 1 19 19 ASP H H 1 8.753 0.008 . 1 . . . A 15 ASP H . 17629 1 210 . 1 1 19 19 ASP HA H 1 4.512 0.004 . 1 . . . A 15 ASP HA . 17629 1 211 . 1 1 19 19 ASP HB2 H 1 2.704 0.002 . 2 . . . A 15 ASP HB2 . 17629 1 212 . 1 1 19 19 ASP HB3 H 1 2.704 0.002 . 2 . . . A 15 ASP HB3 . 17629 1 213 . 1 1 19 19 ASP C C 13 175.848 0.000 . 1 . . . A 15 ASP C . 17629 1 214 . 1 1 19 19 ASP CA C 13 56.450 0.000 . 1 . . . A 15 ASP CA . 17629 1 215 . 1 1 19 19 ASP CB C 13 40.659 0.000 . 1 . . . A 15 ASP CB . 17629 1 216 . 1 1 19 19 ASP N N 15 120.622 0.037 . 1 . . . A 15 ASP N . 17629 1 217 . 1 1 20 20 ASN H H 1 8.124 0.010 . 1 . . . A 16 ASN H . 17629 1 218 . 1 1 20 20 ASN HA H 1 4.765 0.003 . 1 . . . A 16 ASN HA . 17629 1 219 . 1 1 20 20 ASN HB2 H 1 3.200 0.007 . 2 . . . A 16 ASN HB2 . 17629 1 220 . 1 1 20 20 ASN HB3 H 1 2.758 0.004 . 2 . . . A 16 ASN HB3 . 17629 1 221 . 1 1 20 20 ASN HD21 H 1 6.040 0.006 . 2 . . . A 16 ASN HD21 . 17629 1 222 . 1 1 20 20 ASN HD22 H 1 7.295 0.007 . 2 . . . A 16 ASN HD22 . 17629 1 223 . 1 1 20 20 ASN C C 13 174.017 0.000 . 1 . . . A 16 ASN C . 17629 1 224 . 1 1 20 20 ASN CB C 13 37.418 0.018 . 1 . . . A 16 ASN CB . 17629 1 225 . 1 1 20 20 ASN N N 15 115.197 0.005 . 1 . . . A 16 ASN N . 17629 1 226 . 1 1 20 20 ASN ND2 N 15 108.263 0.011 . 1 . . . A 16 ASN ND2 . 17629 1 227 . 1 1 21 21 GLU H H 1 7.453 0.009 . 1 . . . A 17 GLU H . 17629 1 228 . 1 1 21 21 GLU HA H 1 4.849 0.003 . 1 . . . A 17 GLU HA . 17629 1 229 . 1 1 21 21 GLU HB2 H 1 2.330 0.002 . 2 . . . A 17 GLU HB2 . 17629 1 230 . 1 1 21 21 GLU HB3 H 1 2.241 0.001 . 2 . . . A 17 GLU HB3 . 17629 1 231 . 1 1 21 21 GLU HG2 H 1 2.326 0.004 . 2 . . . A 17 GLU HG2 . 17629 1 232 . 1 1 21 21 GLU HG3 H 1 2.025 0.007 . 2 . . . A 17 GLU HG3 . 17629 1 233 . 1 1 21 21 GLU C C 13 174.638 0.000 . 1 . . . A 17 GLU C . 17629 1 234 . 1 1 21 21 GLU CA C 13 54.545 0.000 . 1 . . . A 17 GLU CA . 17629 1 235 . 1 1 21 21 GLU CB C 13 31.708 0.000 . 1 . . . A 17 GLU CB . 17629 1 236 . 1 1 21 21 GLU CG C 13 35.490 0.000 . 1 . . . A 17 GLU CG . 17629 1 237 . 1 1 21 21 GLU N N 15 119.591 0.028 . 1 . . . A 17 GLU N . 17629 1 238 . 1 1 22 22 LEU H H 1 8.765 0.008 . 1 . . . A 18 LEU H . 17629 1 239 . 1 1 22 22 LEU HA H 1 4.355 0.003 . 1 . . . A 18 LEU HA . 17629 1 240 . 1 1 22 22 LEU HB2 H 1 1.678 0.003 . 2 . . . A 18 LEU HB2 . 17629 1 241 . 1 1 22 22 LEU HB3 H 1 0.623 0.003 . 2 . . . A 18 LEU HB3 . 17629 1 242 . 1 1 22 22 LEU HG H 1 1.555 0.002 . 1 . . . A 18 LEU HG . 17629 1 243 . 1 1 22 22 LEU HD11 H 1 0.756 0.005 . 2 . . . A 18 LEU HD11 . 17629 1 244 . 1 1 22 22 LEU HD12 H 1 0.756 0.005 . 2 . . . A 18 LEU HD12 . 17629 1 245 . 1 1 22 22 LEU HD13 H 1 0.756 0.005 . 2 . . . A 18 LEU HD13 . 17629 1 246 . 1 1 22 22 LEU HD21 H 1 0.594 0.004 . 2 . . . A 18 LEU HD21 . 17629 1 247 . 1 1 22 22 LEU HD22 H 1 0.594 0.004 . 2 . . . A 18 LEU HD22 . 17629 1 248 . 1 1 22 22 LEU HD23 H 1 0.594 0.004 . 2 . . . A 18 LEU HD23 . 17629 1 249 . 1 1 22 22 LEU C C 13 173.258 0.000 . 1 . . . A 18 LEU C . 17629 1 250 . 1 1 22 22 LEU CA C 13 53.448 0.000 . 1 . . . A 18 LEU CA . 17629 1 251 . 1 1 22 22 LEU CB C 13 44.350 0.000 . 1 . . . A 18 LEU CB . 17629 1 252 . 1 1 22 22 LEU CG C 13 26.234 0.000 . 1 . . . A 18 LEU CG . 17629 1 253 . 1 1 22 22 LEU CD1 C 13 24.782 0.000 . 2 . . . A 18 LEU CD1 . 17629 1 254 . 1 1 22 22 LEU CD2 C 13 25.994 0.000 . 2 . . . A 18 LEU CD2 . 17629 1 255 . 1 1 22 22 LEU N N 15 126.694 0.010 . 1 . . . A 18 LEU N . 17629 1 256 . 1 1 23 23 ARG H H 1 8.023 0.008 . 1 . . . A 19 ARG H . 17629 1 257 . 1 1 23 23 ARG HA H 1 4.176 0.003 . 1 . . . A 19 ARG HA . 17629 1 258 . 1 1 23 23 ARG HB2 H 1 1.713 0.002 . 2 . . . A 19 ARG HB2 . 17629 1 259 . 1 1 23 23 ARG HB3 H 1 1.633 0.001 . 2 . . . A 19 ARG HB3 . 17629 1 260 . 1 1 23 23 ARG HG2 H 1 1.829 0.003 . 2 . . . A 19 ARG HG2 . 17629 1 261 . 1 1 23 23 ARG HG3 H 1 1.453 0.003 . 2 . . . A 19 ARG HG3 . 17629 1 262 . 1 1 23 23 ARG HD2 H 1 3.309 0.007 . 2 . . . A 19 ARG HD2 . 17629 1 263 . 1 1 23 23 ARG HD3 H 1 3.121 0.005 . 2 . . . A 19 ARG HD3 . 17629 1 264 . 1 1 23 23 ARG C C 13 176.038 0.000 . 1 . . . A 19 ARG C . 17629 1 265 . 1 1 23 23 ARG CA C 13 57.119 0.000 . 1 . . . A 19 ARG CA . 17629 1 266 . 1 1 23 23 ARG CB C 13 30.680 0.000 . 1 . . . A 19 ARG CB . 17629 1 267 . 1 1 23 23 ARG CG C 13 27.886 0.000 . 1 . . . A 19 ARG CG . 17629 1 268 . 1 1 23 23 ARG CD C 13 43.169 0.000 . 1 . . . A 19 ARG CD . 17629 1 269 . 1 1 23 23 ARG N N 15 123.640 0.006 . 1 . . . A 19 ARG N . 17629 1 270 . 1 1 24 24 LEU H H 1 8.686 0.013 . 1 . . . A 20 LEU H . 17629 1 271 . 1 1 24 24 LEU HA H 1 4.926 0.002 . 1 . . . A 20 LEU HA . 17629 1 272 . 1 1 24 24 LEU HB2 H 1 2.164 0.003 . 2 . . . A 20 LEU HB2 . 17629 1 273 . 1 1 24 24 LEU HB3 H 1 1.408 0.006 . 2 . . . A 20 LEU HB3 . 17629 1 274 . 1 1 24 24 LEU HG H 1 2.176 0.007 . 1 . . . A 20 LEU HG . 17629 1 275 . 1 1 24 24 LEU HD11 H 1 0.850 0.004 . 2 . . . A 20 LEU HD11 . 17629 1 276 . 1 1 24 24 LEU HD12 H 1 0.850 0.004 . 2 . . . A 20 LEU HD12 . 17629 1 277 . 1 1 24 24 LEU HD13 H 1 0.850 0.004 . 2 . . . A 20 LEU HD13 . 17629 1 278 . 1 1 24 24 LEU HD21 H 1 0.934 0.007 . 2 . . . A 20 LEU HD21 . 17629 1 279 . 1 1 24 24 LEU HD22 H 1 0.934 0.007 . 2 . . . A 20 LEU HD22 . 17629 1 280 . 1 1 24 24 LEU HD23 H 1 0.934 0.007 . 2 . . . A 20 LEU HD23 . 17629 1 281 . 1 1 24 24 LEU C C 13 176.320 0.000 . 1 . . . A 20 LEU C . 17629 1 282 . 1 1 24 24 LEU CA C 13 53.589 0.000 . 1 . . . A 20 LEU CA . 17629 1 283 . 1 1 24 24 LEU CB C 13 45.841 0.000 . 1 . . . A 20 LEU CB . 17629 1 284 . 1 1 24 24 LEU CG C 13 25.720 0.000 . 1 . . . A 20 LEU CG . 17629 1 285 . 1 1 24 24 LEU CD1 C 13 25.230 0.000 . 2 . . . A 20 LEU CD1 . 17629 1 286 . 1 1 24 24 LEU CD2 C 13 24.580 0.000 . 2 . . . A 20 LEU CD2 . 17629 1 287 . 1 1 24 24 LEU N N 15 122.047 0.021 . 1 . . . A 20 LEU N . 17629 1 288 . 1 1 25 25 ALA H H 1 8.747 0.009 . 1 . . . A 21 ALA H . 17629 1 289 . 1 1 25 25 ALA HA H 1 5.050 0.006 . 1 . . . A 21 ALA HA . 17629 1 290 . 1 1 25 25 ALA HB1 H 1 1.376 0.005 . 1 . . . A 21 ALA HB1 . 17629 1 291 . 1 1 25 25 ALA HB2 H 1 1.376 0.005 . 1 . . . A 21 ALA HB2 . 17629 1 292 . 1 1 25 25 ALA HB3 H 1 1.376 0.005 . 1 . . . A 21 ALA HB3 . 17629 1 293 . 1 1 25 25 ALA C C 13 176.497 0.000 . 1 . . . A 21 ALA C . 17629 1 294 . 1 1 25 25 ALA CA C 13 49.736 0.000 . 1 . . . A 21 ALA CA . 17629 1 295 . 1 1 25 25 ALA CB C 13 20.767 0.000 . 1 . . . A 21 ALA CB . 17629 1 296 . 1 1 25 25 ALA N N 15 127.826 0.005 . 1 . . . A 21 ALA N . 17629 1 297 . 1 1 26 26 GLU H H 1 8.756 0.008 . 1 . . . A 22 GLU H . 17629 1 298 . 1 1 26 26 GLU HA H 1 3.191 0.003 . 1 . . . A 22 GLU HA . 17629 1 299 . 1 1 26 26 GLU HB2 H 1 1.839 0.001 . 2 . . . A 22 GLU HB2 . 17629 1 300 . 1 1 26 26 GLU HB3 H 1 1.748 0.004 . 2 . . . A 22 GLU HB3 . 17629 1 301 . 1 1 26 26 GLU HG2 H 1 2.082 0.007 . 2 . . . A 22 GLU HG2 . 17629 1 302 . 1 1 26 26 GLU HG3 H 1 1.903 0.003 . 2 . . . A 22 GLU HG3 . 17629 1 303 . 1 1 26 26 GLU C C 13 177.095 0.000 . 1 . . . A 22 GLU C . 17629 1 304 . 1 1 26 26 GLU CA C 13 58.455 0.000 . 1 . . . A 22 GLU CA . 17629 1 305 . 1 1 26 26 GLU CB C 13 29.440 0.000 . 1 . . . A 22 GLU CB . 17629 1 306 . 1 1 26 26 GLU CG C 13 35.240 0.000 . 1 . . . A 22 GLU CG . 17629 1 307 . 1 1 26 26 GLU N N 15 121.396 0.005 . 1 . . . A 22 GLU N . 17629 1 308 . 1 1 27 27 GLY H H 1 8.878 0.008 . 1 . . . A 23 GLY H . 17629 1 309 . 1 1 27 27 GLY HA2 H 1 4.434 0.005 . 2 . . . A 23 GLY HA2 . 17629 1 310 . 1 1 27 27 GLY HA3 H 1 3.434 0.003 . 2 . . . A 23 GLY HA3 . 17629 1 311 . 1 1 27 27 GLY C C 13 174.571 0.000 . 1 . . . A 23 GLY C . 17629 1 312 . 1 1 27 27 GLY CA C 13 44.776 0.000 . 1 . . . A 23 GLY CA . 17629 1 313 . 1 1 27 27 GLY N N 15 115.237 0.010 . 1 . . . A 23 GLY N . 17629 1 314 . 1 1 28 28 ASP H H 1 8.655 0.009 . 1 . . . A 24 ASP H . 17629 1 315 . 1 1 28 28 ASP HA H 1 4.482 0.005 . 1 . . . A 24 ASP HA . 17629 1 316 . 1 1 28 28 ASP HB2 H 1 2.822 0.004 . 2 . . . A 24 ASP HB2 . 17629 1 317 . 1 1 28 28 ASP HB3 H 1 2.576 0.002 . 2 . . . A 24 ASP HB3 . 17629 1 318 . 1 1 28 28 ASP C C 13 174.781 0.000 . 1 . . . A 24 ASP C . 17629 1 319 . 1 1 28 28 ASP CA C 13 55.493 0.000 . 1 . . . A 24 ASP CA . 17629 1 320 . 1 1 28 28 ASP CB C 13 41.734 0.000 . 1 . . . A 24 ASP CB . 17629 1 321 . 1 1 28 28 ASP N N 15 122.805 0.014 . 1 . . . A 24 ASP N . 17629 1 322 . 1 1 29 29 ILE H H 1 8.484 0.013 . 1 . . . A 25 ILE H . 17629 1 323 . 1 1 29 29 ILE HA H 1 4.909 0.007 . 1 . . . A 25 ILE HA . 17629 1 324 . 1 1 29 29 ILE HB H 1 1.781 0.004 . 1 . . . A 25 ILE HB . 17629 1 325 . 1 1 29 29 ILE HG12 H 1 1.568 0.005 . 2 . . . A 25 ILE HG12 . 17629 1 326 . 1 1 29 29 ILE HG13 H 1 1.329 0.004 . 2 . . . A 25 ILE HG13 . 17629 1 327 . 1 1 29 29 ILE HG21 H 1 0.707 0.004 . 1 . . . A 25 ILE HG21 . 17629 1 328 . 1 1 29 29 ILE HG22 H 1 0.707 0.004 . 1 . . . A 25 ILE HG22 . 17629 1 329 . 1 1 29 29 ILE HG23 H 1 0.707 0.004 . 1 . . . A 25 ILE HG23 . 17629 1 330 . 1 1 29 29 ILE HD11 H 1 0.775 0.004 . 1 . . . A 25 ILE HD11 . 17629 1 331 . 1 1 29 29 ILE HD12 H 1 0.775 0.004 . 1 . . . A 25 ILE HD12 . 17629 1 332 . 1 1 29 29 ILE HD13 H 1 0.775 0.004 . 1 . . . A 25 ILE HD13 . 17629 1 333 . 1 1 29 29 ILE C C 13 176.392 0.000 . 1 . . . A 25 ILE C . 17629 1 334 . 1 1 29 29 ILE CA C 13 58.935 0.000 . 1 . . . A 25 ILE CA . 17629 1 335 . 1 1 29 29 ILE CB C 13 37.610 0.000 . 1 . . . A 25 ILE CB . 17629 1 336 . 1 1 29 29 ILE CG1 C 13 27.497 0.000 . 1 . . . A 25 ILE CG1 . 17629 1 337 . 1 1 29 29 ILE CG2 C 13 17.581 0.000 . 1 . . . A 25 ILE CG2 . 17629 1 338 . 1 1 29 29 ILE CD1 C 13 11.425 0.033 . 1 . . . A 25 ILE CD1 . 17629 1 339 . 1 1 29 29 ILE N N 15 120.912 0.030 . 1 . . . A 25 ILE N . 17629 1 340 . 1 1 30 30 VAL H H 1 8.840 0.010 . 1 . . . A 26 VAL H . 17629 1 341 . 1 1 30 30 VAL HA H 1 4.844 0.005 . 1 . . . A 26 VAL HA . 17629 1 342 . 1 1 30 30 VAL HB H 1 2.063 0.004 . 1 . . . A 26 VAL HB . 17629 1 343 . 1 1 30 30 VAL HG11 H 1 0.749 0.006 . 2 . . . A 26 VAL HG11 . 17629 1 344 . 1 1 30 30 VAL HG12 H 1 0.749 0.006 . 2 . . . A 26 VAL HG12 . 17629 1 345 . 1 1 30 30 VAL HG13 H 1 0.749 0.006 . 2 . . . A 26 VAL HG13 . 17629 1 346 . 1 1 30 30 VAL HG21 H 1 0.522 0.017 . 2 . . . A 26 VAL HG21 . 17629 1 347 . 1 1 30 30 VAL HG22 H 1 0.522 0.017 . 2 . . . A 26 VAL HG22 . 17629 1 348 . 1 1 30 30 VAL HG23 H 1 0.522 0.017 . 2 . . . A 26 VAL HG23 . 17629 1 349 . 1 1 30 30 VAL C C 13 173.455 0.000 . 1 . . . A 26 VAL C . 17629 1 350 . 1 1 30 30 VAL CA C 13 58.135 0.000 . 1 . . . A 26 VAL CA . 17629 1 351 . 1 1 30 30 VAL CB C 13 35.470 0.000 . 1 . . . A 26 VAL CB . 17629 1 352 . 1 1 30 30 VAL CG1 C 13 22.726 0.000 . 2 . . . A 26 VAL CG1 . 17629 1 353 . 1 1 30 30 VAL CG2 C 13 18.261 0.000 . 2 . . . A 26 VAL CG2 . 17629 1 354 . 1 1 30 30 VAL N N 15 118.766 0.015 . 1 . . . A 26 VAL N . 17629 1 355 . 1 1 31 31 PHE H H 1 8.961 0.007 . 1 . . . A 27 PHE H . 17629 1 356 . 1 1 31 31 PHE HA H 1 4.966 0.005 . 1 . . . A 27 PHE HA . 17629 1 357 . 1 1 31 31 PHE HB2 H 1 2.894 0.018 . 2 . . . A 27 PHE HB2 . 17629 1 358 . 1 1 31 31 PHE HB3 H 1 2.854 0.002 . 2 . . . A 27 PHE HB3 . 17629 1 359 . 1 1 31 31 PHE HD1 H 1 7.030 0.005 . 3 . . . A 27 PHE HD1 . 17629 1 360 . 1 1 31 31 PHE HD2 H 1 7.030 0.005 . 3 . . . A 27 PHE HD2 . 17629 1 361 . 1 1 31 31 PHE HE1 H 1 7.304 0.005 . 3 . . . A 27 PHE HE1 . 17629 1 362 . 1 1 31 31 PHE HE2 H 1 7.304 0.005 . 3 . . . A 27 PHE HE2 . 17629 1 363 . 1 1 31 31 PHE HZ H 1 7.222 0.005 . 1 . . . A 27 PHE HZ . 17629 1 364 . 1 1 31 31 PHE C C 13 175.600 0.000 . 1 . . . A 27 PHE C . 17629 1 365 . 1 1 31 31 PHE CA C 13 56.697 0.000 . 1 . . . A 27 PHE CA . 17629 1 366 . 1 1 31 31 PHE CB C 13 41.170 0.000 . 1 . . . A 27 PHE CB . 17629 1 367 . 1 1 31 31 PHE CD1 C 13 131.683 0.006 . 3 . . . A 27 PHE CD1 . 17629 1 368 . 1 1 31 31 PHE CE1 C 13 131.204 0.010 . 3 . . . A 27 PHE CE1 . 17629 1 369 . 1 1 31 31 PHE CZ C 13 129.463 0.000 . 1 . . . A 27 PHE CZ . 17629 1 370 . 1 1 31 31 PHE N N 15 118.993 0.040 . 1 . . . A 27 PHE N . 17629 1 371 . 1 1 32 32 ILE H H 1 9.043 0.009 . 1 . . . A 28 ILE H . 17629 1 372 . 1 1 32 32 ILE HA H 1 4.370 0.007 . 1 . . . A 28 ILE HA . 17629 1 373 . 1 1 32 32 ILE HB H 1 2.251 0.004 . 1 . . . A 28 ILE HB . 17629 1 374 . 1 1 32 32 ILE HG12 H 1 1.515 0.008 . 2 . . . A 28 ILE HG12 . 17629 1 375 . 1 1 32 32 ILE HG13 H 1 1.232 0.006 . 2 . . . A 28 ILE HG13 . 17629 1 376 . 1 1 32 32 ILE HG21 H 1 0.915 0.006 . 1 . . . A 28 ILE HG21 . 17629 1 377 . 1 1 32 32 ILE HG22 H 1 0.915 0.006 . 1 . . . A 28 ILE HG22 . 17629 1 378 . 1 1 32 32 ILE HG23 H 1 0.915 0.006 . 1 . . . A 28 ILE HG23 . 17629 1 379 . 1 1 32 32 ILE HD11 H 1 0.499 0.003 . 1 . . . A 28 ILE HD11 . 17629 1 380 . 1 1 32 32 ILE HD12 H 1 0.499 0.003 . 1 . . . A 28 ILE HD12 . 17629 1 381 . 1 1 32 32 ILE HD13 H 1 0.499 0.003 . 1 . . . A 28 ILE HD13 . 17629 1 382 . 1 1 32 32 ILE C C 13 175.776 0.000 . 1 . . . A 28 ILE C . 17629 1 383 . 1 1 32 32 ILE CA C 13 58.549 0.000 . 1 . . . A 28 ILE CA . 17629 1 384 . 1 1 32 32 ILE CB C 13 36.035 0.000 . 1 . . . A 28 ILE CB . 17629 1 385 . 1 1 32 32 ILE CG1 C 13 26.110 0.000 . 1 . . . A 28 ILE CG1 . 17629 1 386 . 1 1 32 32 ILE CG2 C 13 18.261 0.000 . 1 . . . A 28 ILE CG2 . 17629 1 387 . 1 1 32 32 ILE CD1 C 13 10.848 0.000 . 1 . . . A 28 ILE CD1 . 17629 1 388 . 1 1 32 32 ILE N N 15 124.714 0.009 . 1 . . . A 28 ILE N . 17629 1 389 . 1 1 33 33 SER H H 1 9.128 0.008 . 1 . . . A 29 SER H . 17629 1 390 . 1 1 33 33 SER HA H 1 4.630 0.002 . 1 . . . A 29 SER HA . 17629 1 391 . 1 1 33 33 SER HB2 H 1 3.857 0.003 . 2 . . . A 29 SER HB2 . 17629 1 392 . 1 1 33 33 SER HB3 H 1 3.736 0.004 . 2 . . . A 29 SER HB3 . 17629 1 393 . 1 1 33 33 SER C C 13 175.353 0.000 . 1 . . . A 29 SER C . 17629 1 394 . 1 1 33 33 SER CA C 13 59.396 0.000 . 1 . . . A 29 SER CA . 17629 1 395 . 1 1 33 33 SER CB C 13 63.616 0.012 . 1 . . . A 29 SER CB . 17629 1 396 . 1 1 33 33 SER N N 15 124.251 0.028 . 1 . . . A 29 SER N . 17629 1 397 . 1 1 34 34 TYR H H 1 7.457 0.006 . 1 . . . A 30 TYR H . 17629 1 398 . 1 1 34 34 TYR HA H 1 4.848 0.009 . 1 . . . A 30 TYR HA . 17629 1 399 . 1 1 34 34 TYR HB2 H 1 3.187 0.005 . 2 . . . A 30 TYR HB2 . 17629 1 400 . 1 1 34 34 TYR HB3 H 1 2.952 0.005 . 2 . . . A 30 TYR HB3 . 17629 1 401 . 1 1 34 34 TYR HD1 H 1 6.918 0.004 . 3 . . . A 30 TYR HD1 . 17629 1 402 . 1 1 34 34 TYR HD2 H 1 6.918 0.004 . 3 . . . A 30 TYR HD2 . 17629 1 403 . 1 1 34 34 TYR HE1 H 1 6.805 0.008 . 3 . . . A 30 TYR HE1 . 17629 1 404 . 1 1 34 34 TYR HE2 H 1 6.805 0.008 . 3 . . . A 30 TYR HE2 . 17629 1 405 . 1 1 34 34 TYR C C 13 172.582 0.000 . 1 . . . A 30 TYR C . 17629 1 406 . 1 1 34 34 TYR CA C 13 57.122 0.000 . 1 . . . A 30 TYR CA . 17629 1 407 . 1 1 34 34 TYR CB C 13 40.260 0.012 . 1 . . . A 30 TYR CB . 17629 1 408 . 1 1 34 34 TYR CD1 C 13 133.700 0.001 . 3 . . . A 30 TYR CD1 . 17629 1 409 . 1 1 34 34 TYR CE1 C 13 117.902 0.014 . 3 . . . A 30 TYR CE1 . 17629 1 410 . 1 1 34 34 TYR N N 15 114.956 0.021 . 1 . . . A 30 TYR N . 17629 1 411 . 1 1 35 35 LYS H H 1 8.697 0.010 . 1 . . . A 31 LYS H . 17629 1 412 . 1 1 35 35 LYS HA H 1 4.599 0.004 . 1 . . . A 31 LYS HA . 17629 1 413 . 1 1 35 35 LYS HB2 H 1 1.878 0.003 . 2 . . . A 31 LYS HB2 . 17629 1 414 . 1 1 35 35 LYS HB3 H 1 1.633 0.003 . 2 . . . A 31 LYS HB3 . 17629 1 415 . 1 1 35 35 LYS HG2 H 1 1.394 0.006 . 2 . . . A 31 LYS HG2 . 17629 1 416 . 1 1 35 35 LYS HG3 H 1 1.226 0.006 . 2 . . . A 31 LYS HG3 . 17629 1 417 . 1 1 35 35 LYS HD2 H 1 1.653 0.007 . 2 . . . A 31 LYS HD2 . 17629 1 418 . 1 1 35 35 LYS HD3 H 1 1.653 0.007 . 2 . . . A 31 LYS HD3 . 17629 1 419 . 1 1 35 35 LYS HE2 H 1 2.938 0.003 . 2 . . . A 31 LYS HE2 . 17629 1 420 . 1 1 35 35 LYS HE3 H 1 2.938 0.003 . 2 . . . A 31 LYS HE3 . 17629 1 421 . 1 1 35 35 LYS C C 13 175.174 0.000 . 1 . . . A 31 LYS C . 17629 1 422 . 1 1 35 35 LYS CA C 13 55.747 0.032 . 1 . . . A 31 LYS CA . 17629 1 423 . 1 1 35 35 LYS CB C 13 33.299 0.026 . 1 . . . A 31 LYS CB . 17629 1 424 . 1 1 35 35 LYS CG C 13 25.063 0.012 . 1 . . . A 31 LYS CG . 17629 1 425 . 1 1 35 35 LYS CD C 13 29.504 0.000 . 1 . . . A 31 LYS CD . 17629 1 426 . 1 1 35 35 LYS CE C 13 41.738 0.009 . 1 . . . A 31 LYS CE . 17629 1 427 . 1 1 35 35 LYS N N 15 122.237 0.031 . 1 . . . A 31 LYS N . 17629 1 428 . 1 1 36 36 HIS H H 1 8.122 0.009 . 1 . . . A 32 HIS H . 17629 1 429 . 1 1 36 36 HIS HA H 1 4.652 0.004 . 1 . . . A 32 HIS HA . 17629 1 430 . 1 1 36 36 HIS HB2 H 1 3.195 0.008 . 2 . . . A 32 HIS HB2 . 17629 1 431 . 1 1 36 36 HIS HB3 H 1 2.882 0.005 . 2 . . . A 32 HIS HB3 . 17629 1 432 . 1 1 36 36 HIS HD2 H 1 6.979 0.009 . 1 . . . A 32 HIS HD2 . 17629 1 433 . 1 1 36 36 HIS C C 13 175.918 0.000 . 1 . . . A 32 HIS C . 17629 1 434 . 1 1 36 36 HIS CA C 13 58.334 0.010 . 1 . . . A 32 HIS CA . 17629 1 435 . 1 1 36 36 HIS CB C 13 32.782 0.010 . 1 . . . A 32 HIS CB . 17629 1 436 . 1 1 36 36 HIS CD2 C 13 118.617 0.020 . 1 . . . A 32 HIS CD2 . 17629 1 437 . 1 1 36 36 HIS N N 15 127.413 0.009 . 1 . . . A 32 HIS N . 17629 1 438 . 1 1 37 37 GLY H H 1 8.000 0.012 . 1 . . . A 33 GLY H . 17629 1 439 . 1 1 37 37 GLY HA2 H 1 4.432 0.003 . 2 . . . A 33 GLY HA2 . 17629 1 440 . 1 1 37 37 GLY HA3 H 1 3.978 0.008 . 2 . . . A 33 GLY HA3 . 17629 1 441 . 1 1 37 37 GLY C C 13 174.073 0.000 . 1 . . . A 33 GLY C . 17629 1 442 . 1 1 37 37 GLY CA C 13 43.784 0.055 . 1 . . . A 33 GLY CA . 17629 1 443 . 1 1 37 37 GLY N N 15 105.5 0.022 . 1 . . . A 33 GLY N . 17629 1 444 . 1 1 38 38 GLN H H 1 9.025 0.008 . 1 . . . A 34 GLN H . 17629 1 445 . 1 1 38 38 GLN HA H 1 4.091 0.002 . 1 . . . A 34 GLN HA . 17629 1 446 . 1 1 38 38 GLN HB2 H 1 2.469 0.007 . 2 . . . A 34 GLN HB2 . 17629 1 447 . 1 1 38 38 GLN HB3 H 1 2.469 0.007 . 2 . . . A 34 GLN HB3 . 17629 1 448 . 1 1 38 38 GLN HG2 H 1 2.456 0.002 . 2 . . . A 34 GLN HG2 . 17629 1 449 . 1 1 38 38 GLN HG3 H 1 2.456 0.002 . 2 . . . A 34 GLN HG3 . 17629 1 450 . 1 1 38 38 GLN HE21 H 1 6.862 0.009 . 2 . . . A 34 GLN HE21 . 17629 1 451 . 1 1 38 38 GLN HE22 H 1 7.613 0.009 . 2 . . . A 34 GLN HE22 . 17629 1 452 . 1 1 38 38 GLN C C 13 175.546 0.000 . 1 . . . A 34 GLN C . 17629 1 453 . 1 1 38 38 GLN CA C 13 56.938 0.056 . 1 . . . A 34 GLN CA . 17629 1 454 . 1 1 38 38 GLN CB C 13 27.560 0.000 . 1 . . . A 34 GLN CB . 17629 1 455 . 1 1 38 38 GLN CG C 13 34.629 0.000 . 1 . . . A 34 GLN CG . 17629 1 456 . 1 1 38 38 GLN N N 15 114.228 0.016 . 1 . . . A 34 GLN N . 17629 1 457 . 1 1 38 38 GLN NE2 N 15 111.807 0.020 . 1 . . . A 34 GLN NE2 . 17629 1 458 . 1 1 39 39 GLY H H 1 8.664 0.010 . 1 . . . A 35 GLY H . 17629 1 459 . 1 1 39 39 GLY HA2 H 1 4.057 0.009 . 2 . . . A 35 GLY HA2 . 17629 1 460 . 1 1 39 39 GLY HA3 H 1 3.746 0.005 . 2 . . . A 35 GLY HA3 . 17629 1 461 . 1 1 39 39 GLY C C 13 174.892 0.000 . 1 . . . A 35 GLY C . 17629 1 462 . 1 1 39 39 GLY CA C 13 45.610 0.025 . 1 . . . A 35 GLY CA . 17629 1 463 . 1 1 39 39 GLY N N 15 104.0 0.012 . 1 . . . A 35 GLY N . 17629 1 464 . 1 1 40 40 TRP H H 1 7.938 0.007 . 1 . . . A 36 TRP H . 17629 1 465 . 1 1 40 40 TRP HA H 1 5.251 0.003 . 1 . . . A 36 TRP HA . 17629 1 466 . 1 1 40 40 TRP HB2 H 1 3.314 0.010 . 2 . . . A 36 TRP HB2 . 17629 1 467 . 1 1 40 40 TRP HB3 H 1 3.191 0.006 . 2 . . . A 36 TRP HB3 . 17629 1 468 . 1 1 40 40 TRP HD1 H 1 7.294 0.008 . 1 . . . A 36 TRP HD1 . 17629 1 469 . 1 1 40 40 TRP HE1 H 1 10.077 0.008 . 1 . . . A 36 TRP HE1 . 17629 1 470 . 1 1 40 40 TRP HE3 H 1 7.316 0.005 . 1 . . . A 36 TRP HE3 . 17629 1 471 . 1 1 40 40 TRP HZ2 H 1 7.313 0.008 . 1 . . . A 36 TRP HZ2 . 17629 1 472 . 1 1 40 40 TRP HZ3 H 1 6.418 0.008 . 1 . . . A 36 TRP HZ3 . 17629 1 473 . 1 1 40 40 TRP HH2 H 1 6.973 0.006 . 1 . . . A 36 TRP HH2 . 17629 1 474 . 1 1 40 40 TRP C C 13 175.702 0.000 . 1 . . . A 36 TRP C . 17629 1 475 . 1 1 40 40 TRP CA C 13 56.599 0.007 . 1 . . . A 36 TRP CA . 17629 1 476 . 1 1 40 40 TRP CB C 13 33.358 0.008 . 1 . . . A 36 TRP CB . 17629 1 477 . 1 1 40 40 TRP CD1 C 13 128.805 0.010 . 1 . . . A 36 TRP CD1 . 17629 1 478 . 1 1 40 40 TRP CE3 C 13 121.090 0.022 . 1 . . . A 36 TRP CE3 . 17629 1 479 . 1 1 40 40 TRP CZ2 C 13 114.904 0.026 . 1 . . . A 36 TRP CZ2 . 17629 1 480 . 1 1 40 40 TRP CZ3 C 13 120.005 0.000 . 1 . . . A 36 TRP CZ3 . 17629 1 481 . 1 1 40 40 TRP CH2 C 13 123.360 0.000 . 1 . . . A 36 TRP CH2 . 17629 1 482 . 1 1 40 40 TRP N N 15 120.355 0.034 . 1 . . . A 36 TRP N . 17629 1 483 . 1 1 40 40 TRP NE1 N 15 129.350 0.016 . 1 . . . A 36 TRP NE1 . 17629 1 484 . 1 1 41 41 LEU H H 1 9.626 0.012 . 1 . . . A 37 LEU H . 17629 1 485 . 1 1 41 41 LEU HA H 1 4.967 0.006 . 1 . . . A 37 LEU HA . 17629 1 486 . 1 1 41 41 LEU HB2 H 1 1.741 0.008 . 2 . . . A 37 LEU HB2 . 17629 1 487 . 1 1 41 41 LEU HB3 H 1 1.541 0.009 . 2 . . . A 37 LEU HB3 . 17629 1 488 . 1 1 41 41 LEU HG H 1 1.484 0.007 . 1 . . . A 37 LEU HG . 17629 1 489 . 1 1 41 41 LEU HD11 H 1 0.990 0.010 . 2 . . . A 37 LEU HD11 . 17629 1 490 . 1 1 41 41 LEU HD12 H 1 0.990 0.010 . 2 . . . A 37 LEU HD12 . 17629 1 491 . 1 1 41 41 LEU HD13 H 1 0.990 0.010 . 2 . . . A 37 LEU HD13 . 17629 1 492 . 1 1 41 41 LEU HD21 H 1 0.847 0.007 . 2 . . . A 37 LEU HD21 . 17629 1 493 . 1 1 41 41 LEU HD22 H 1 0.847 0.007 . 2 . . . A 37 LEU HD22 . 17629 1 494 . 1 1 41 41 LEU HD23 H 1 0.847 0.007 . 2 . . . A 37 LEU HD23 . 17629 1 495 . 1 1 41 41 LEU C C 13 174.893 0.000 . 1 . . . A 37 LEU C . 17629 1 496 . 1 1 41 41 LEU CA C 13 52.939 0.001 . 1 . . . A 37 LEU CA . 17629 1 497 . 1 1 41 41 LEU CB C 13 44.656 0.028 . 1 . . . A 37 LEU CB . 17629 1 498 . 1 1 41 41 LEU CG C 13 27.020 0.000 . 1 . . . A 37 LEU CG . 17629 1 499 . 1 1 41 41 LEU CD1 C 13 22.851 0.006 . 2 . . . A 37 LEU CD1 . 17629 1 500 . 1 1 41 41 LEU CD2 C 13 26.698 0.039 . 2 . . . A 37 LEU CD2 . 17629 1 501 . 1 1 41 41 LEU N N 15 121.736 0.016 . 1 . . . A 37 LEU N . 17629 1 502 . 1 1 42 42 VAL H H 1 8.593 0.010 . 1 . . . A 38 VAL H . 17629 1 503 . 1 1 42 42 VAL HA H 1 4.108 0.003 . 1 . . . A 38 VAL HA . 17629 1 504 . 1 1 42 42 VAL HB H 1 1.304 0.006 . 1 . . . A 38 VAL HB . 17629 1 505 . 1 1 42 42 VAL HG11 H 1 0.706 0.005 . 2 . . . A 38 VAL HG11 . 17629 1 506 . 1 1 42 42 VAL HG12 H 1 0.706 0.005 . 2 . . . A 38 VAL HG12 . 17629 1 507 . 1 1 42 42 VAL HG13 H 1 0.706 0.005 . 2 . . . A 38 VAL HG13 . 17629 1 508 . 1 1 42 42 VAL HG21 H 1 0.483 0.005 . 2 . . . A 38 VAL HG21 . 17629 1 509 . 1 1 42 42 VAL HG22 H 1 0.483 0.005 . 2 . . . A 38 VAL HG22 . 17629 1 510 . 1 1 42 42 VAL HG23 H 1 0.483 0.005 . 2 . . . A 38 VAL HG23 . 17629 1 511 . 1 1 42 42 VAL C C 13 173.905 0.000 . 1 . . . A 38 VAL C . 17629 1 512 . 1 1 42 42 VAL CA C 13 63.299 0.017 . 1 . . . A 38 VAL CA . 17629 1 513 . 1 1 42 42 VAL CB C 13 31.762 0.012 . 1 . . . A 38 VAL CB . 17629 1 514 . 1 1 42 42 VAL CG1 C 13 22.699 0.031 . 2 . . . A 38 VAL CG1 . 17629 1 515 . 1 1 42 42 VAL CG2 C 13 21.390 0.017 . 2 . . . A 38 VAL CG2 . 17629 1 516 . 1 1 42 42 VAL N N 15 120.248 0.010 . 1 . . . A 38 VAL N . 17629 1 517 . 1 1 43 43 ALA H H 1 9.080 0.006 . 1 . . . A 39 ALA H . 17629 1 518 . 1 1 43 43 ALA HA H 1 5.489 0.005 . 1 . . . A 39 ALA HA . 17629 1 519 . 1 1 43 43 ALA HB1 H 1 1.180 0.005 . 1 . . . A 39 ALA HB1 . 17629 1 520 . 1 1 43 43 ALA HB2 H 1 1.180 0.005 . 1 . . . A 39 ALA HB2 . 17629 1 521 . 1 1 43 43 ALA HB3 H 1 1.180 0.005 . 1 . . . A 39 ALA HB3 . 17629 1 522 . 1 1 43 43 ALA C C 13 174.736 0.000 . 1 . . . A 39 ALA C . 17629 1 523 . 1 1 43 43 ALA CA C 13 49.698 0.001 . 1 . . . A 39 ALA CA . 17629 1 524 . 1 1 43 43 ALA CB C 13 25.126 0.012 . 1 . . . A 39 ALA CB . 17629 1 525 . 1 1 43 43 ALA N N 15 130.238 0.019 . 1 . . . A 39 ALA N . 17629 1 526 . 1 1 44 44 GLU H H 1 9.055 0.008 . 1 . . . A 40 GLU H . 17629 1 527 . 1 1 44 44 GLU HA H 1 5.370 0.005 . 1 . . . A 40 GLU HA . 17629 1 528 . 1 1 44 44 GLU HB2 H 1 2.259 0.003 . 2 . . . A 40 GLU HB2 . 17629 1 529 . 1 1 44 44 GLU HB3 H 1 2.115 0.003 . 2 . . . A 40 GLU HB3 . 17629 1 530 . 1 1 44 44 GLU HG2 H 1 2.601 0.003 . 2 . . . A 40 GLU HG2 . 17629 1 531 . 1 1 44 44 GLU HG3 H 1 2.361 0.003 . 2 . . . A 40 GLU HG3 . 17629 1 532 . 1 1 44 44 GLU C C 13 176.343 0.000 . 1 . . . A 40 GLU C . 17629 1 533 . 1 1 44 44 GLU CA C 13 53.914 0.020 . 1 . . . A 40 GLU CA . 17629 1 534 . 1 1 44 44 GLU CB C 13 34.438 0.038 . 1 . . . A 40 GLU CB . 17629 1 535 . 1 1 44 44 GLU CG C 13 36.264 0.025 . 1 . . . A 40 GLU CG . 17629 1 536 . 1 1 44 44 GLU N N 15 118.066 0.027 . 1 . . . A 40 GLU N . 17629 1 537 . 1 1 45 45 ASN H H 1 8.342 0.016 . 1 . . . A 41 ASN H . 17629 1 538 . 1 1 45 45 ASN HA H 1 4.820 0.001 . 1 . . . A 41 ASN HA . 17629 1 539 . 1 1 45 45 ASN HB2 H 1 3.597 0.004 . 2 . . . A 41 ASN HB2 . 17629 1 540 . 1 1 45 45 ASN HB3 H 1 2.953 0.004 . 2 . . . A 41 ASN HB3 . 17629 1 541 . 1 1 45 45 ASN HD21 H 1 6.854 0.009 . 2 . . . A 41 ASN HD21 . 17629 1 542 . 1 1 45 45 ASN HD22 H 1 7.769 0.012 . 2 . . . A 41 ASN HD22 . 17629 1 543 . 1 1 45 45 ASN C C 13 175.581 0.000 . 1 . . . A 41 ASN C . 17629 1 544 . 1 1 45 45 ASN CA C 13 52.001 0.036 . 1 . . . A 41 ASN CA . 17629 1 545 . 1 1 45 45 ASN CB C 13 37.767 0.020 . 1 . . . A 41 ASN CB . 17629 1 546 . 1 1 45 45 ASN N N 15 118.721 0.015 . 1 . . . A 41 ASN N . 17629 1 547 . 1 1 45 45 ASN ND2 N 15 109.443 0.044 . 1 . . . A 41 ASN ND2 . 17629 1 548 . 1 1 46 46 GLU H H 1 8.521 0.009 . 1 . . . A 42 GLU H . 17629 1 549 . 1 1 46 46 GLU HA H 1 3.950 0.001 . 1 . . . A 42 GLU HA . 17629 1 550 . 1 1 46 46 GLU HB2 H 1 2.307 0.003 . 2 . . . A 42 GLU HB2 . 17629 1 551 . 1 1 46 46 GLU HB3 H 1 2.095 0.002 . 2 . . . A 42 GLU HB3 . 17629 1 552 . 1 1 46 46 GLU HG2 H 1 2.307 0.006 . 2 . . . A 42 GLU HG2 . 17629 1 553 . 1 1 46 46 GLU HG3 H 1 2.307 0.006 . 2 . . . A 42 GLU HG3 . 17629 1 554 . 1 1 46 46 GLU C C 13 177.658 0.000 . 1 . . . A 42 GLU C . 17629 1 555 . 1 1 46 46 GLU CA C 13 60.138 0.000 . 1 . . . A 42 GLU CA . 17629 1 556 . 1 1 46 46 GLU CB C 13 29.508 0.016 . 1 . . . A 42 GLU CB . 17629 1 557 . 1 1 46 46 GLU CG C 13 36.479 0.035 . 1 . . . A 42 GLU CG . 17629 1 558 . 1 1 46 46 GLU N N 15 120.491 0.017 . 1 . . . A 42 GLU N . 17629 1 559 . 1 1 47 47 SER H H 1 8.029 0.007 . 1 . . . A 43 SER H . 17629 1 560 . 1 1 47 47 SER HA H 1 4.376 0.002 . 1 . . . A 43 SER HA . 17629 1 561 . 1 1 47 47 SER HB2 H 1 4.048 0.004 . 2 . . . A 43 SER HB2 . 17629 1 562 . 1 1 47 47 SER HB3 H 1 3.900 0.002 . 2 . . . A 43 SER HB3 . 17629 1 563 . 1 1 47 47 SER C C 13 175.760 0.000 . 1 . . . A 43 SER C . 17629 1 564 . 1 1 47 47 SER CA C 13 58.349 0.000 . 1 . . . A 43 SER CA . 17629 1 565 . 1 1 47 47 SER CB C 13 63.906 0.031 . 1 . . . A 43 SER CB . 17629 1 566 . 1 1 47 47 SER N N 15 109.172 0.011 . 1 . . . A 43 SER N . 17629 1 567 . 1 1 48 48 GLY H H 1 8.002 0.009 . 1 . . . A 44 GLY H . 17629 1 568 . 1 1 48 48 GLY HA2 H 1 4.088 0.003 . 2 . . . A 44 GLY HA2 . 17629 1 569 . 1 1 48 48 GLY HA3 H 1 3.805 0.001 . 2 . . . A 44 GLY HA3 . 17629 1 570 . 1 1 48 48 GLY C C 13 174.289 0.000 . 1 . . . A 44 GLY C . 17629 1 571 . 1 1 48 48 GLY CA C 13 45.946 0.020 . 1 . . . A 44 GLY CA . 17629 1 572 . 1 1 48 48 GLY N N 15 112.365 0.015 . 1 . . . A 44 GLY N . 17629 1 573 . 1 1 49 49 SER H H 1 8.529 0.007 . 1 . . . A 45 SER H . 17629 1 574 . 1 1 49 49 SER HA H 1 4.387 0.001 . 1 . . . A 45 SER HA . 17629 1 575 . 1 1 49 49 SER HB2 H 1 4.064 0.002 . 2 . . . A 45 SER HB2 . 17629 1 576 . 1 1 49 49 SER HB3 H 1 3.813 0.000 . 2 . . . A 45 SER HB3 . 17629 1 577 . 1 1 49 49 SER C C 13 174.474 0.000 . 1 . . . A 45 SER C . 17629 1 578 . 1 1 49 49 SER CA C 13 58.778 0.030 . 1 . . . A 45 SER CA . 17629 1 579 . 1 1 49 49 SER CB C 13 64.138 0.004 . 1 . . . A 45 SER CB . 17629 1 580 . 1 1 49 49 SER N N 15 116.280 0.005 . 1 . . . A 45 SER N . 17629 1 581 . 1 1 50 50 LYS H H 1 7.879 0.011 . 1 . . . A 46 LYS H . 17629 1 582 . 1 1 50 50 LYS HA H 1 4.677 0.002 . 1 . . . A 46 LYS HA . 17629 1 583 . 1 1 50 50 LYS HB2 H 1 1.720 0.005 . 2 . . . A 46 LYS HB2 . 17629 1 584 . 1 1 50 50 LYS HB3 H 1 1.564 0.008 . 2 . . . A 46 LYS HB3 . 17629 1 585 . 1 1 50 50 LYS HG2 H 1 1.434 0.002 . 2 . . . A 46 LYS HG2 . 17629 1 586 . 1 1 50 50 LYS HG3 H 1 1.396 0.001 . 2 . . . A 46 LYS HG3 . 17629 1 587 . 1 1 50 50 LYS HD2 H 1 1.726 0.004 . 2 . . . A 46 LYS HD2 . 17629 1 588 . 1 1 50 50 LYS HD3 H 1 1.726 0.004 . 2 . . . A 46 LYS HD3 . 17629 1 589 . 1 1 50 50 LYS HE2 H 1 2.995 0.013 . 2 . . . A 46 LYS HE2 . 17629 1 590 . 1 1 50 50 LYS HE3 H 1 2.995 0.013 . 2 . . . A 46 LYS HE3 . 17629 1 591 . 1 1 50 50 LYS C C 13 173.788 0.000 . 1 . . . A 46 LYS C . 17629 1 592 . 1 1 50 50 LYS CA C 13 55.921 0.028 . 1 . . . A 46 LYS CA . 17629 1 593 . 1 1 50 50 LYS CB C 13 36.662 0.020 . 1 . . . A 46 LYS CB . 17629 1 594 . 1 1 50 50 LYS CG C 13 25.437 0.025 . 1 . . . A 46 LYS CG . 17629 1 595 . 1 1 50 50 LYS CD C 13 28.981 0.036 . 1 . . . A 46 LYS CD . 17629 1 596 . 1 1 50 50 LYS CE C 13 42.230 0.007 . 1 . . . A 46 LYS CE . 17629 1 597 . 1 1 50 50 LYS N N 15 122.336 0.017 . 1 . . . A 46 LYS N . 17629 1 598 . 1 1 51 51 THR H H 1 8.003 0.010 . 1 . . . A 47 THR H . 17629 1 599 . 1 1 51 51 THR HA H 1 5.465 0.007 . 1 . . . A 47 THR HA . 17629 1 600 . 1 1 51 51 THR HB H 1 3.968 0.004 . 1 . . . A 47 THR HB . 17629 1 601 . 1 1 51 51 THR HG21 H 1 1.036 0.005 . 1 . . . A 47 THR HG21 . 17629 1 602 . 1 1 51 51 THR HG22 H 1 1.036 0.005 . 1 . . . A 47 THR HG22 . 17629 1 603 . 1 1 51 51 THR HG23 H 1 1.036 0.005 . 1 . . . A 47 THR HG23 . 17629 1 604 . 1 1 51 51 THR C C 13 173.478 0.000 . 1 . . . A 47 THR C . 17629 1 605 . 1 1 51 51 THR CA C 13 59.703 0.003 . 1 . . . A 47 THR CA . 17629 1 606 . 1 1 51 51 THR CB C 13 71.505 0.027 . 1 . . . A 47 THR CB . 17629 1 607 . 1 1 51 51 THR CG2 C 13 21.032 0.027 . 1 . . . A 47 THR CG2 . 17629 1 608 . 1 1 51 51 THR N N 15 116.498 0.010 . 1 . . . A 47 THR N . 17629 1 609 . 1 1 52 52 GLY H H 1 9.039 0.008 . 1 . . . A 48 GLY H . 17629 1 610 . 1 1 52 52 GLY HA2 H 1 3.744 0.002 . 2 . . . A 48 GLY HA2 . 17629 1 611 . 1 1 52 52 GLY HA3 H 1 3.744 0.002 . 2 . . . A 48 GLY HA3 . 17629 1 612 . 1 1 52 52 GLY C C 13 170.386 0.000 . 1 . . . A 48 GLY C . 17629 1 613 . 1 1 52 52 GLY CA C 13 45.377 0.015 . 1 . . . A 48 GLY CA . 17629 1 614 . 1 1 52 52 GLY N N 15 110.609 0.011 . 1 . . . A 48 GLY N . 17629 1 615 . 1 1 53 53 LEU H H 1 9.169 0.009 . 1 . . . A 49 LEU H . 17629 1 616 . 1 1 53 53 LEU HA H 1 5.199 0.005 . 1 . . . A 49 LEU HA . 17629 1 617 . 1 1 53 53 LEU HB2 H 1 1.333 0.005 . 2 . . . A 49 LEU HB2 . 17629 1 618 . 1 1 53 53 LEU HB3 H 1 1.233 0.011 . 2 . . . A 49 LEU HB3 . 17629 1 619 . 1 1 53 53 LEU HG H 1 1.346 0.009 . 1 . . . A 49 LEU HG . 17629 1 620 . 1 1 53 53 LEU HD11 H 1 0.000 0.004 . 2 . . . A 49 LEU HD11 . 17629 1 621 . 1 1 53 53 LEU HD12 H 1 0.000 0.004 . 2 . . . A 49 LEU HD12 . 17629 1 622 . 1 1 53 53 LEU HD13 H 1 0.000 0.004 . 2 . . . A 49 LEU HD13 . 17629 1 623 . 1 1 53 53 LEU HD21 H 1 0.510 0.005 . 2 . . . A 49 LEU HD21 . 17629 1 624 . 1 1 53 53 LEU HD22 H 1 0.510 0.005 . 2 . . . A 49 LEU HD22 . 17629 1 625 . 1 1 53 53 LEU HD23 H 1 0.510 0.005 . 2 . . . A 49 LEU HD23 . 17629 1 626 . 1 1 53 53 LEU C C 13 177.929 0.000 . 1 . . . A 49 LEU C . 17629 1 627 . 1 1 53 53 LEU CA C 13 54.618 0.024 . 1 . . . A 49 LEU CA . 17629 1 628 . 1 1 53 53 LEU CB C 13 44.044 0.014 . 1 . . . A 49 LEU CB . 17629 1 629 . 1 1 53 53 LEU CG C 13 26.945 0.077 . 1 . . . A 49 LEU CG . 17629 1 630 . 1 1 53 53 LEU CD1 C 13 25.229 0.052 . 2 . . . A 49 LEU CD1 . 17629 1 631 . 1 1 53 53 LEU CD2 C 13 23.755 0.033 . 2 . . . A 49 LEU CD2 . 17629 1 632 . 1 1 53 53 LEU N N 15 120.239 0.011 . 1 . . . A 49 LEU N . 17629 1 633 . 1 1 54 54 VAL H H 1 9.191 0.008 . 1 . . . A 50 VAL H . 17629 1 634 . 1 1 54 54 VAL HA H 1 4.840 0.005 . 1 . . . A 50 VAL HA . 17629 1 635 . 1 1 54 54 VAL HB H 1 1.677 0.004 . 1 . . . A 50 VAL HB . 17629 1 636 . 1 1 54 54 VAL HG11 H 1 1.072 0.007 . 2 . . . A 50 VAL HG11 . 17629 1 637 . 1 1 54 54 VAL HG12 H 1 1.072 0.007 . 2 . . . A 50 VAL HG12 . 17629 1 638 . 1 1 54 54 VAL HG13 H 1 1.072 0.007 . 2 . . . A 50 VAL HG13 . 17629 1 639 . 1 1 54 54 VAL HG21 H 1 0.587 0.017 . 2 . . . A 50 VAL HG21 . 17629 1 640 . 1 1 54 54 VAL HG22 H 1 0.587 0.017 . 2 . . . A 50 VAL HG22 . 17629 1 641 . 1 1 54 54 VAL HG23 H 1 0.587 0.017 . 2 . . . A 50 VAL HG23 . 17629 1 642 . 1 1 54 54 VAL C C 13 172.319 0.000 . 1 . . . A 50 VAL C . 17629 1 643 . 1 1 54 54 VAL CA C 13 57.190 0.031 . 1 . . . A 50 VAL CA . 17629 1 644 . 1 1 54 54 VAL CB C 13 34.202 0.008 . 1 . . . A 50 VAL CB . 17629 1 645 . 1 1 54 54 VAL CG1 C 13 23.826 0.002 . 2 . . . A 50 VAL CG1 . 17629 1 646 . 1 1 54 54 VAL CG2 C 13 25.994 0.000 . 2 . . . A 50 VAL CG2 . 17629 1 647 . 1 1 54 54 VAL N N 15 111.925 0.021 . 1 . . . A 50 VAL N . 17629 1 648 . 1 1 55 55 PRO HA H 1 4.113 0.006 . 1 . . . A 51 PRO HA . 17629 1 649 . 1 1 55 55 PRO HB2 H 1 1.422 0.006 . 2 . . . A 51 PRO HB2 . 17629 1 650 . 1 1 55 55 PRO HB3 H 1 1.422 0.006 . 2 . . . A 51 PRO HB3 . 17629 1 651 . 1 1 55 55 PRO HG2 H 1 0.267 0.007 . 2 . . . A 51 PRO HG2 . 17629 1 652 . 1 1 55 55 PRO HG3 H 1 -0.072 0.006 . 2 . . . A 51 PRO HG3 . 17629 1 653 . 1 1 55 55 PRO HD2 H 1 2.047 0.003 . 2 . . . A 51 PRO HD2 . 17629 1 654 . 1 1 55 55 PRO HD3 H 1 2.005 0.009 . 2 . . . A 51 PRO HD3 . 17629 1 655 . 1 1 55 55 PRO C C 13 178.107 0.000 . 1 . . . A 51 PRO C . 17629 1 656 . 1 1 55 55 PRO CA C 13 61.036 0.027 . 1 . . . A 51 PRO CA . 17629 1 657 . 1 1 55 55 PRO CB C 13 31.430 0.032 . 1 . . . A 51 PRO CB . 17629 1 658 . 1 1 55 55 PRO CG C 13 28.149 0.019 . 1 . . . A 51 PRO CG . 17629 1 659 . 1 1 55 55 PRO CD C 13 49.532 0.017 . 1 . . . A 51 PRO CD . 17629 1 660 . 1 1 56 56 GLU H H 1 8.503 0.009 . 1 . . . A 52 GLU H . 17629 1 661 . 1 1 56 56 GLU HA H 1 3.756 0.004 . 1 . . . A 52 GLU HA . 17629 1 662 . 1 1 56 56 GLU HB2 H 1 1.832 0.005 . 2 . . . A 52 GLU HB2 . 17629 1 663 . 1 1 56 56 GLU HB3 H 1 1.682 0.004 . 2 . . . A 52 GLU HB3 . 17629 1 664 . 1 1 56 56 GLU HG2 H 1 2.220 0.005 . 2 . . . A 52 GLU HG2 . 17629 1 665 . 1 1 56 56 GLU HG3 H 1 2.124 0.009 . 2 . . . A 52 GLU HG3 . 17629 1 666 . 1 1 56 56 GLU C C 13 177.586 0.000 . 1 . . . A 52 GLU C . 17629 1 667 . 1 1 56 56 GLU CA C 13 59.052 0.032 . 1 . . . A 52 GLU CA . 17629 1 668 . 1 1 56 56 GLU CB C 13 30.213 0.021 . 1 . . . A 52 GLU CB . 17629 1 669 . 1 1 56 56 GLU CG C 13 35.827 0.011 . 1 . . . A 52 GLU CG . 17629 1 670 . 1 1 56 56 GLU N N 15 126.923 0.017 . 1 . . . A 52 GLU N . 17629 1 671 . 1 1 57 57 GLU H H 1 8.743 0.006 . 1 . . . A 53 GLU H . 17629 1 672 . 1 1 57 57 GLU HA H 1 4.335 0.001 . 1 . . . A 53 GLU HA . 17629 1 673 . 1 1 57 57 GLU HB2 H 1 2.227 0.005 . 2 . . . A 53 GLU HB2 . 17629 1 674 . 1 1 57 57 GLU HB3 H 1 1.993 0.004 . 2 . . . A 53 GLU HB3 . 17629 1 675 . 1 1 57 57 GLU HG2 H 1 2.448 0.004 . 2 . . . A 53 GLU HG2 . 17629 1 676 . 1 1 57 57 GLU HG3 H 1 2.277 0.005 . 2 . . . A 53 GLU HG3 . 17629 1 677 . 1 1 57 57 GLU C C 13 175.950 0.000 . 1 . . . A 53 GLU C . 17629 1 678 . 1 1 57 57 GLU CA C 13 57.634 0.013 . 1 . . . A 53 GLU CA . 17629 1 679 . 1 1 57 57 GLU CB C 13 29.815 0.011 . 1 . . . A 53 GLU CB . 17629 1 680 . 1 1 57 57 GLU CG C 13 37.808 0.008 . 1 . . . A 53 GLU CG . 17629 1 681 . 1 1 57 57 GLU N N 15 113.138 0.008 . 1 . . . A 53 GLU N . 17629 1 682 . 1 1 58 58 PHE H H 1 8.002 0.009 . 1 . . . A 54 PHE H . 17629 1 683 . 1 1 58 58 PHE HA H 1 4.787 0.005 . 1 . . . A 54 PHE HA . 17629 1 684 . 1 1 58 58 PHE HB2 H 1 3.291 0.013 . 2 . . . A 54 PHE HB2 . 17629 1 685 . 1 1 58 58 PHE HB3 H 1 3.169 0.003 . 2 . . . A 54 PHE HB3 . 17629 1 686 . 1 1 58 58 PHE HD1 H 1 7.151 0.005 . 3 . . . A 54 PHE HD1 . 17629 1 687 . 1 1 58 58 PHE HD2 H 1 7.151 0.005 . 3 . . . A 54 PHE HD2 . 17629 1 688 . 1 1 58 58 PHE HE1 H 1 7.369 0.007 . 3 . . . A 54 PHE HE1 . 17629 1 689 . 1 1 58 58 PHE HE2 H 1 7.369 0.007 . 3 . . . A 54 PHE HE2 . 17629 1 690 . 1 1 58 58 PHE HZ H 1 7.218 0.003 . 1 . . . A 54 PHE HZ . 17629 1 691 . 1 1 58 58 PHE C C 13 174.773 0.000 . 1 . . . A 54 PHE C . 17629 1 692 . 1 1 58 58 PHE CB C 13 38.671 0.019 . 1 . . . A 54 PHE CB . 17629 1 693 . 1 1 58 58 PHE CD2 C 13 130.728 0.001 . 3 . . . A 54 PHE CD2 . 17629 1 694 . 1 1 58 58 PHE CE2 C 13 131.948 0.002 . 3 . . . A 54 PHE CE2 . 17629 1 695 . 1 1 58 58 PHE CZ C 13 130.294 0.000 . 1 . . . A 54 PHE CZ . 17629 1 696 . 1 1 58 58 PHE N N 15 116.994 0.043 . 1 . . . A 54 PHE N . 17629 1 697 . 1 1 59 59 VAL H H 1 7.328 0.008 . 1 . . . A 55 VAL H . 17629 1 698 . 1 1 59 59 VAL HA H 1 5.410 0.004 . 1 . . . A 55 VAL HA . 17629 1 699 . 1 1 59 59 VAL HB H 1 1.637 0.004 . 1 . . . A 55 VAL HB . 17629 1 700 . 1 1 59 59 VAL HG11 H 1 0.441 0.011 . 2 . . . A 55 VAL HG11 . 17629 1 701 . 1 1 59 59 VAL HG12 H 1 0.441 0.011 . 2 . . . A 55 VAL HG12 . 17629 1 702 . 1 1 59 59 VAL HG13 H 1 0.441 0.011 . 2 . . . A 55 VAL HG13 . 17629 1 703 . 1 1 59 59 VAL HG21 H 1 0.526 0.006 . 2 . . . A 55 VAL HG21 . 17629 1 704 . 1 1 59 59 VAL HG22 H 1 0.526 0.006 . 2 . . . A 55 VAL HG22 . 17629 1 705 . 1 1 59 59 VAL HG23 H 1 0.526 0.006 . 2 . . . A 55 VAL HG23 . 17629 1 706 . 1 1 59 59 VAL C C 13 173.781 0.000 . 1 . . . A 55 VAL C . 17629 1 707 . 1 1 59 59 VAL CA C 13 57.922 0.004 . 1 . . . A 55 VAL CA . 17629 1 708 . 1 1 59 59 VAL CB C 13 35.172 0.003 . 1 . . . A 55 VAL CB . 17629 1 709 . 1 1 59 59 VAL CG1 C 13 17.861 0.016 . 2 . . . A 55 VAL CG1 . 17629 1 710 . 1 1 59 59 VAL CG2 C 13 20.468 0.001 . 2 . . . A 55 VAL CG2 . 17629 1 711 . 1 1 59 59 VAL N N 15 110.037 0.019 . 1 . . . A 55 VAL N . 17629 1 712 . 1 1 60 60 SER H H 1 8.512 0.010 . 1 . . . A 56 SER H . 17629 1 713 . 1 1 60 60 SER HA H 1 4.711 0.008 . 1 . . . A 56 SER HA . 17629 1 714 . 1 1 60 60 SER HB2 H 1 3.564 0.003 . 2 . . . A 56 SER HB2 . 17629 1 715 . 1 1 60 60 SER HB3 H 1 3.564 0.003 . 2 . . . A 56 SER HB3 . 17629 1 716 . 1 1 60 60 SER C C 13 174.901 0.000 . 1 . . . A 56 SER C . 17629 1 717 . 1 1 60 60 SER CA C 13 55.416 0.002 . 1 . . . A 56 SER CA . 17629 1 718 . 1 1 60 60 SER CB C 13 64.846 0.001 . 1 . . . A 56 SER CB . 17629 1 719 . 1 1 60 60 SER N N 15 113.247 0.016 . 1 . . . A 56 SER N . 17629 1 720 . 1 1 61 61 TYR H H 1 8.560 0.006 . 1 . . . A 57 TYR H . 17629 1 721 . 1 1 61 61 TYR HA H 1 4.574 0.004 . 1 . . . A 57 TYR HA . 17629 1 722 . 1 1 61 61 TYR HB2 H 1 3.060 0.005 . 2 . . . A 57 TYR HB2 . 17629 1 723 . 1 1 61 61 TYR HB3 H 1 2.809 0.008 . 2 . . . A 57 TYR HB3 . 17629 1 724 . 1 1 61 61 TYR HD1 H 1 7.054 0.005 . 3 . . . A 57 TYR HD1 . 17629 1 725 . 1 1 61 61 TYR HD2 H 1 7.054 0.005 . 3 . . . A 57 TYR HD2 . 17629 1 726 . 1 1 61 61 TYR HE1 H 1 6.645 0.007 . 3 . . . A 57 TYR HE1 . 17629 1 727 . 1 1 61 61 TYR HE2 H 1 6.645 0.007 . 3 . . . A 57 TYR HE2 . 17629 1 728 . 1 1 61 61 TYR C C 13 176.232 0.000 . 1 . . . A 57 TYR C . 17629 1 729 . 1 1 61 61 TYR CA C 13 59.240 0.015 . 1 . . . A 57 TYR CA . 17629 1 730 . 1 1 61 61 TYR CB C 13 37.986 0.010 . 1 . . . A 57 TYR CB . 17629 1 731 . 1 1 61 61 TYR CD1 C 13 132.300 0.000 . 3 . . . A 57 TYR CD1 . 17629 1 732 . 1 1 61 61 TYR CE1 C 13 118.072 0.034 . 3 . . . A 57 TYR CE1 . 17629 1 733 . 1 1 61 61 TYR N N 15 126.709 0.007 . 1 . . . A 57 TYR N . 17629 1 734 . 1 1 62 62 ILE H H 1 8.303 0.011 . 1 . . . A 58 ILE H . 17629 1 735 . 1 1 62 62 ILE HA H 1 4.243 0.003 . 1 . . . A 58 ILE HA . 17629 1 736 . 1 1 62 62 ILE HB H 1 1.686 0.003 . 1 . . . A 58 ILE HB . 17629 1 737 . 1 1 62 62 ILE HG12 H 1 1.412 0.004 . 2 . . . A 58 ILE HG12 . 17629 1 738 . 1 1 62 62 ILE HG13 H 1 0.993 0.005 . 2 . . . A 58 ILE HG13 . 17629 1 739 . 1 1 62 62 ILE HG21 H 1 0.876 0.005 . 1 . . . A 58 ILE HG21 . 17629 1 740 . 1 1 62 62 ILE HG22 H 1 0.876 0.005 . 1 . . . A 58 ILE HG22 . 17629 1 741 . 1 1 62 62 ILE HG23 H 1 0.876 0.005 . 1 . . . A 58 ILE HG23 . 17629 1 742 . 1 1 62 62 ILE HD11 H 1 0.754 0.005 . 1 . . . A 58 ILE HD11 . 17629 1 743 . 1 1 62 62 ILE HD12 H 1 0.754 0.005 . 1 . . . A 58 ILE HD12 . 17629 1 744 . 1 1 62 62 ILE HD13 H 1 0.754 0.005 . 1 . . . A 58 ILE HD13 . 17629 1 745 . 1 1 62 62 ILE C C 13 175.812 0.000 . 1 . . . A 58 ILE C . 17629 1 746 . 1 1 62 62 ILE CA C 13 60.630 0.007 . 1 . . . A 58 ILE CA . 17629 1 747 . 1 1 62 62 ILE CB C 13 39.160 0.009 . 1 . . . A 58 ILE CB . 17629 1 748 . 1 1 62 62 ILE CG1 C 13 27.358 0.005 . 1 . . . A 58 ILE CG1 . 17629 1 749 . 1 1 62 62 ILE CG2 C 13 17.598 0.005 . 1 . . . A 58 ILE CG2 . 17629 1 750 . 1 1 62 62 ILE CD1 C 13 13.191 0.006 . 1 . . . A 58 ILE CD1 . 17629 1 751 . 1 1 62 62 ILE N N 15 122.059 0.006 . 1 . . . A 58 ILE N . 17629 1 752 . 1 1 63 63 GLN H H 1 8.653 0.007 . 1 . . . A 59 GLN H . 17629 1 753 . 1 1 63 63 GLN HA H 1 4.640 0.002 . 1 . . . A 59 GLN HA . 17629 1 754 . 1 1 63 63 GLN HB2 H 1 2.165 0.003 . 2 . . . A 59 GLN HB2 . 17629 1 755 . 1 1 63 63 GLN HB3 H 1 1.968 0.003 . 2 . . . A 59 GLN HB3 . 17629 1 756 . 1 1 63 63 GLN HG2 H 1 2.410 0.005 . 2 . . . A 59 GLN HG2 . 17629 1 757 . 1 1 63 63 GLN HG3 H 1 2.410 0.005 . 2 . . . A 59 GLN HG3 . 17629 1 758 . 1 1 63 63 GLN HE21 H 1 6.882 0.008 . 2 . . . A 59 GLN HE21 . 17629 1 759 . 1 1 63 63 GLN HE22 H 1 7.610 0.009 . 2 . . . A 59 GLN HE22 . 17629 1 760 . 1 1 63 63 GLN C C 13 173.943 0.000 . 1 . . . A 59 GLN C . 17629 1 761 . 1 1 63 63 GLN CA C 13 53.671 0.041 . 1 . . . A 59 GLN CA . 17629 1 762 . 1 1 63 63 GLN CB C 13 28.766 0.005 . 1 . . . A 59 GLN CB . 17629 1 763 . 1 1 63 63 GLN CG C 13 33.520 0.001 . 1 . . . A 59 GLN CG . 17629 1 764 . 1 1 63 63 GLN N N 15 126.168 0.021 . 1 . . . A 59 GLN N . 17629 1 765 . 1 1 63 63 GLN NE2 N 15 112.405 0.010 . 1 . . . A 59 GLN NE2 . 17629 1 766 . 1 1 64 64 PRO HA H 1 4.420 0.003 . 1 . . . A 60 PRO HA . 17629 1 767 . 1 1 64 64 PRO HB2 H 1 1.932 0.005 . 2 . . . A 60 PRO HB2 . 17629 1 768 . 1 1 64 64 PRO HB3 H 1 2.318 0.008 . 2 . . . A 60 PRO HB3 . 17629 1 769 . 1 1 64 64 PRO HG2 H 1 2.050 0.005 . 2 . . . A 60 PRO HG2 . 17629 1 770 . 1 1 64 64 PRO HG3 H 1 2.050 0.005 . 2 . . . A 60 PRO HG3 . 17629 1 771 . 1 1 64 64 PRO HD2 H 1 3.823 0.004 . 2 . . . A 60 PRO HD2 . 17629 1 772 . 1 1 64 64 PRO HD3 H 1 3.754 0.005 . 2 . . . A 60 PRO HD3 . 17629 1 773 . 1 1 64 64 PRO C C 13 176.909 0.000 . 1 . . . A 60 PRO C . 17629 1 774 . 1 1 64 64 PRO CA C 13 63.506 0.010 . 1 . . . A 60 PRO CA . 17629 1 775 . 1 1 64 64 PRO CB C 13 32.218 0.007 . 1 . . . A 60 PRO CB . 17629 1 776 . 1 1 64 64 PRO CG C 13 27.432 0.008 . 1 . . . A 60 PRO CG . 17629 1 777 . 1 1 64 64 PRO CD C 13 50.804 0.048 . 1 . . . A 60 PRO CD . 17629 1 778 . 1 1 65 65 GLU H H 1 8.696 0.008 . 1 . . . A 61 GLU H . 17629 1 779 . 1 1 65 65 GLU HA H 1 4.230 0.004 . 1 . . . A 61 GLU HA . 17629 1 780 . 1 1 65 65 GLU HB2 H 1 2.038 0.004 . 2 . . . A 61 GLU HB2 . 17629 1 781 . 1 1 65 65 GLU HB3 H 1 1.939 0.004 . 2 . . . A 61 GLU HB3 . 17629 1 782 . 1 1 65 65 GLU HG2 H 1 2.309 0.004 . 2 . . . A 61 GLU HG2 . 17629 1 783 . 1 1 65 65 GLU HG3 H 1 2.258 0.001 . 2 . . . A 61 GLU HG3 . 17629 1 784 . 1 1 65 65 GLU C C 13 176.513 0.000 . 1 . . . A 61 GLU C . 17629 1 785 . 1 1 65 65 GLU CA C 13 56.756 0.003 . 1 . . . A 61 GLU CA . 17629 1 786 . 1 1 65 65 GLU CB C 13 29.927 0.013 . 1 . . . A 61 GLU CB . 17629 1 787 . 1 1 65 65 GLU CG C 13 36.299 0.000 . 1 . . . A 61 GLU CG . 17629 1 788 . 1 1 65 65 GLU N N 15 120.482 0.005 . 1 . . . A 61 GLU N . 17629 1 789 . 1 1 66 66 LEU H H 1 8.161 0.008 . 1 . . . A 62 LEU H . 17629 1 790 . 1 1 66 66 LEU HA H 1 4.311 0.005 . 1 . . . A 62 LEU HA . 17629 1 791 . 1 1 66 66 LEU HB2 H 1 1.602 0.000 . 2 . . . A 62 LEU HB2 . 17629 1 792 . 1 1 66 66 LEU HB3 H 1 1.527 0.001 . 2 . . . A 62 LEU HB3 . 17629 1 793 . 1 1 66 66 LEU HG H 1 1.579 0.008 . 1 . . . A 62 LEU HG . 17629 1 794 . 1 1 66 66 LEU HD11 H 1 0.906 0.001 . 2 . . . A 62 LEU HD11 . 17629 1 795 . 1 1 66 66 LEU HD12 H 1 0.906 0.001 . 2 . . . A 62 LEU HD12 . 17629 1 796 . 1 1 66 66 LEU HD13 H 1 0.906 0.001 . 2 . . . A 62 LEU HD13 . 17629 1 797 . 1 1 66 66 LEU HD21 H 1 0.844 0.000 . 2 . . . A 62 LEU HD21 . 17629 1 798 . 1 1 66 66 LEU HD22 H 1 0.844 0.000 . 2 . . . A 62 LEU HD22 . 17629 1 799 . 1 1 66 66 LEU HD23 H 1 0.844 0.000 . 2 . . . A 62 LEU HD23 . 17629 1 800 . 1 1 66 66 LEU C C 13 177.273 0.000 . 1 . . . A 62 LEU C . 17629 1 801 . 1 1 66 66 LEU CA C 13 55.050 0.000 . 1 . . . A 62 LEU CA . 17629 1 802 . 1 1 66 66 LEU CB C 13 42.397 0.006 . 1 . . . A 62 LEU CB . 17629 1 803 . 1 1 66 66 LEU CG C 13 27.040 0.000 . 1 . . . A 62 LEU CG . 17629 1 804 . 1 1 66 66 LEU CD1 C 13 24.983 0.007 . 2 . . . A 62 LEU CD1 . 17629 1 805 . 1 1 66 66 LEU CD2 C 13 23.346 0.000 . 2 . . . A 62 LEU CD2 . 17629 1 806 . 1 1 66 66 LEU N N 15 122.745 0.007 . 1 . . . A 62 LEU N . 17629 1 807 . 1 1 67 67 GLU H H 1 8.230 0.009 . 1 . . . A 63 GLU H . 17629 1 808 . 1 1 67 67 GLU HA H 1 4.170 0.001 . 1 . . . A 63 GLU HA . 17629 1 809 . 1 1 67 67 GLU HB2 H 1 1.891 0.005 . 2 . . . A 63 GLU HB2 . 17629 1 810 . 1 1 67 67 GLU HB3 H 1 1.891 0.005 . 2 . . . A 63 GLU HB3 . 17629 1 811 . 1 1 67 67 GLU HG2 H 1 2.201 0.001 . 2 . . . A 63 GLU HG2 . 17629 1 812 . 1 1 67 67 GLU HG3 H 1 2.119 0.002 . 2 . . . A 63 GLU HG3 . 17629 1 813 . 1 1 67 67 GLU CA C 13 56.659 0.004 . 1 . . . A 63 GLU CA . 17629 1 814 . 1 1 67 67 GLU CB C 13 30.313 0.017 . 1 . . . A 63 GLU CB . 17629 1 815 . 1 1 67 67 GLU CG C 13 36.253 0.006 . 1 . . . A 63 GLU CG . 17629 1 816 . 1 1 67 67 GLU N N 15 120.974 0.005 . 1 . . . A 63 GLU N . 17629 1 817 . 2 2 1 1 GLY HA2 H 1 3.805 0.003 . 2 . . . B -9 GLY HA2 . 17629 1 818 . 2 2 1 1 GLY HA3 H 1 3.805 0.003 . 2 . . . B -9 GLY HA3 . 17629 1 819 . 2 2 1 1 GLY H H 1 8.192 0.000 . 1 . . . B -9 GLY H1 . 17629 1 820 . 2 2 2 2 LYS H H 1 8.079 0.004 . 1 . . . B -8 LYS H . 17629 1 821 . 2 2 2 2 LYS HA H 1 4.118 0.002 . 1 . . . B -8 LYS HA . 17629 1 822 . 2 2 2 2 LYS HB2 H 1 1.434 0.013 . 2 . . . B -8 LYS HB2 . 17629 1 823 . 2 2 2 2 LYS HB3 H 1 1.434 0.013 . 2 . . . B -8 LYS HB3 . 17629 1 824 . 2 2 2 2 LYS HG2 H 1 1.124 0.000 . 2 . . . B -8 LYS HG2 . 17629 1 825 . 2 2 2 2 LYS HG3 H 1 1.030 0.000 . 2 . . . B -8 LYS HG3 . 17629 1 826 . 2 2 2 2 LYS HD2 H 1 1.501 0.000 . 2 . . . B -8 LYS HD2 . 17629 1 827 . 2 2 2 2 LYS HD3 H 1 1.501 0.000 . 2 . . . B -8 LYS HD3 . 17629 1 828 . 2 2 2 2 LYS HE2 H 1 2.851 0.001 . 2 . . . B -8 LYS HE2 . 17629 1 829 . 2 2 2 2 LYS HE3 H 1 2.851 0.001 . 2 . . . B -8 LYS HE3 . 17629 1 830 . 2 2 3 3 PHE H H 1 8.251 0.000 . 1 . . . B -7 PHE H . 17629 1 831 . 2 2 3 3 PHE HA H 1 4.421 0.007 . 1 . . . B -7 PHE HA . 17629 1 832 . 2 2 3 3 PHE HB2 H 1 2.831 0.009 . 2 . . . B -7 PHE HB2 . 17629 1 833 . 2 2 3 3 PHE HB3 H 1 2.771 0.006 . 2 . . . B -7 PHE HB3 . 17629 1 834 . 2 2 3 3 PHE HD1 H 1 7.208 0.007 . 3 . . . B -7 PHE HD1 . 17629 1 835 . 2 2 3 3 PHE HD2 H 1 7.208 0.007 . 3 . . . B -7 PHE HD2 . 17629 1 836 . 2 2 3 3 PHE HE1 H 1 7.340 0.006 . 3 . . . B -7 PHE HE1 . 17629 1 837 . 2 2 3 3 PHE HE2 H 1 7.340 0.006 . 3 . . . B -7 PHE HE2 . 17629 1 838 . 2 2 4 4 ILE H H 1 7.775 0.006 . 1 . . . B -6 ILE H . 17629 1 839 . 2 2 4 4 ILE HA H 1 4.215 0.004 . 1 . . . B -6 ILE HA . 17629 1 840 . 2 2 4 4 ILE HB H 1 1.679 0.000 . 1 . . . B -6 ILE HB . 17629 1 841 . 2 2 4 4 ILE HG12 H 1 1.397 0.000 . 2 . . . B -6 ILE HG12 . 17629 1 842 . 2 2 4 4 ILE HG13 H 1 1.088 0.000 . 2 . . . B -6 ILE HG13 . 17629 1 843 . 2 2 4 4 ILE HG21 H 1 0.795 0.000 . 1 . . . B -6 ILE HG21 . 17629 1 844 . 2 2 4 4 ILE HG22 H 1 0.795 0.000 . 1 . . . B -6 ILE HG22 . 17629 1 845 . 2 2 4 4 ILE HG23 H 1 0.795 0.000 . 1 . . . B -6 ILE HG23 . 17629 1 846 . 2 2 4 4 ILE HD11 H 1 0.795 0.000 . 1 . . . B -6 ILE HD11 . 17629 1 847 . 2 2 4 4 ILE HD12 H 1 0.795 0.000 . 1 . . . B -6 ILE HD12 . 17629 1 848 . 2 2 4 4 ILE HD13 H 1 0.795 0.000 . 1 . . . B -6 ILE HD13 . 17629 1 849 . 2 2 5 5 PRO HA H 1 3.759 0.010 . 1 . . . B -5 PRO HA . 17629 1 850 . 2 2 5 5 PRO HB2 H 1 1.095 0.013 . 2 . . . B -5 PRO HB2 . 17629 1 851 . 2 2 5 5 PRO HB3 H 1 1.607 0.012 . 2 . . . B -5 PRO HB3 . 17629 1 852 . 2 2 5 5 PRO HG2 H 1 1.839 0.012 . 2 . . . B -5 PRO HG2 . 17629 1 853 . 2 2 5 5 PRO HG3 H 1 1.178 0.012 . 2 . . . B -5 PRO HG3 . 17629 1 854 . 2 2 5 5 PRO HD2 H 1 3.335 0.010 . 2 . . . B -5 PRO HD2 . 17629 1 855 . 2 2 5 5 PRO HD3 H 1 3.001 0.012 . 2 . . . B -5 PRO HD3 . 17629 1 856 . 2 2 6 6 SER H H 1 9.042 0.003 . 1 . . . B -4 SER H . 17629 1 857 . 2 2 6 6 SER HA H 1 4.439 0.002 . 1 . . . B -4 SER HA . 17629 1 858 . 2 2 6 6 SER HB2 H 1 3.866 0.012 . 2 . . . B -4 SER HB2 . 17629 1 859 . 2 2 6 6 SER HB3 H 1 3.866 0.012 . 2 . . . B -4 SER HB3 . 17629 1 860 . 2 2 7 7 ARG H H 1 7.601 0.003 . 1 . . . B -3 ARG H . 17629 1 861 . 2 2 7 7 ARG HA H 1 4.998 0.002 . 1 . . . B -3 ARG HA . 17629 1 862 . 2 2 7 7 ARG HB2 H 1 2.006 0.000 . 2 . . . B -3 ARG HB2 . 17629 1 863 . 2 2 7 7 ARG HB3 H 1 1.933 0.000 . 2 . . . B -3 ARG HB3 . 17629 1 864 . 2 2 7 7 ARG HG2 H 1 1.807 0.013 . 2 . . . B -3 ARG HG2 . 17629 1 865 . 2 2 7 7 ARG HG3 H 1 1.583 0.013 . 2 . . . B -3 ARG HG3 . 17629 1 866 . 2 2 7 7 ARG HD2 H 1 3.353 0.005 . 2 . . . B -3 ARG HD2 . 17629 1 867 . 2 2 7 7 ARG HD3 H 1 3.030 0.006 . 2 . . . B -3 ARG HD3 . 17629 1 868 . 2 2 7 7 ARG HE H 1 9.346 0.009 . 1 . . . B -3 ARG HE . 17629 1 869 . 2 2 8 8 PRO HB2 H 1 1.801 0.007 . 2 . . . B -2 PRO HB2 . 17629 1 870 . 2 2 8 8 PRO HB3 H 1 2.398 0.003 . 2 . . . B -2 PRO HB3 . 17629 1 871 . 2 2 8 8 PRO HG2 H 1 2.094 0.000 . 2 . . . B -2 PRO HG2 . 17629 1 872 . 2 2 8 8 PRO HG3 H 1 2.006 0.000 . 2 . . . B -2 PRO HG3 . 17629 1 873 . 2 2 8 8 PRO HD2 H 1 3.841 0.003 . 2 . . . B -2 PRO HD2 . 17629 1 874 . 2 2 8 8 PRO HD3 H 1 3.696 0.001 . 2 . . . B -2 PRO HD3 . 17629 1 875 . 2 2 9 9 ALA H H 1 8.571 0.003 . 1 . . . B -1 ALA H . 17629 1 876 . 2 2 9 9 ALA HA H 1 3.604 0.004 . 1 . . . B -1 ALA HA . 17629 1 877 . 2 2 9 9 ALA HB1 H 1 0.202 0.007 . 1 . . . B -1 ALA HB1 . 17629 1 878 . 2 2 9 9 ALA HB2 H 1 0.202 0.007 . 1 . . . B -1 ALA HB2 . 17629 1 879 . 2 2 9 9 ALA HB3 H 1 0.202 0.007 . 1 . . . B -1 ALA HB3 . 17629 1 880 . 2 2 10 10 PRO HA H 1 4.469 0.002 . 1 . . . B 0 PRO HA . 17629 1 881 . 2 2 10 10 PRO HB2 H 1 2.098 0.005 . 2 . . . B 0 PRO HB2 . 17629 1 882 . 2 2 10 10 PRO HB3 H 1 2.282 0.003 . 2 . . . B 0 PRO HB3 . 17629 1 883 . 2 2 10 10 PRO HG2 H 1 2.038 0.000 . 2 . . . B 0 PRO HG2 . 17629 1 884 . 2 2 10 10 PRO HG3 H 1 1.627 0.003 . 2 . . . B 0 PRO HG3 . 17629 1 885 . 2 2 10 10 PRO HD2 H 1 3.493 0.001 . 2 . . . B 0 PRO HD2 . 17629 1 886 . 2 2 10 10 PRO HD3 H 1 2.645 0.004 . 2 . . . B 0 PRO HD3 . 17629 1 887 . 2 2 11 11 LYS H H 1 8.270 0.004 . 1 . . . B 1 LYS H . 17629 1 888 . 2 2 11 11 LYS HA H 1 4.547 0.005 . 1 . . . B 1 LYS HA . 17629 1 889 . 2 2 11 11 LYS HD2 H 1 1.663 0.003 . 2 . . . B 1 LYS HD2 . 17629 1 890 . 2 2 11 11 LYS HD3 H 1 1.663 0.003 . 2 . . . B 1 LYS HD3 . 17629 1 891 . 2 2 11 11 LYS HE2 H 1 3.004 0.000 . 2 . . . B 1 LYS HE2 . 17629 1 892 . 2 2 11 11 LYS HE3 H 1 3.004 0.000 . 2 . . . B 1 LYS HE3 . 17629 1 893 . 2 2 12 12 PRO HA H 1 3.755 0.004 . 1 . . . B 2 PRO HA . 17629 1 894 . 2 2 12 12 PRO HB2 H 1 0.905 0.004 . 2 . . . B 2 PRO HB2 . 17629 1 895 . 2 2 12 12 PRO HB3 H 1 1.046 0.009 . 2 . . . B 2 PRO HB3 . 17629 1 896 . 2 2 12 12 PRO HG2 H 1 1.786 0.005 . 2 . . . B 2 PRO HG2 . 17629 1 897 . 2 2 12 12 PRO HG3 H 1 1.410 0.005 . 2 . . . B 2 PRO HG3 . 17629 1 898 . 2 2 12 12 PRO HD2 H 1 3.590 0.006 . 2 . . . B 2 PRO HD2 . 17629 1 899 . 2 2 12 12 PRO HD3 H 1 3.461 0.001 . 2 . . . B 2 PRO HD3 . 17629 1 900 . 2 2 13 13 PRO HA H 1 4.318 0.001 . 1 . . . B 3 PRO HA . 17629 1 901 . 2 2 13 13 PRO HB2 H 1 1.833 0.000 . 2 . . . B 3 PRO HB2 . 17629 1 902 . 2 2 13 13 PRO HB3 H 1 2.190 0.000 . 2 . . . B 3 PRO HB3 . 17629 1 903 . 2 2 13 13 PRO HG2 H 1 1.944 0.012 . 2 . . . B 3 PRO HG2 . 17629 1 904 . 2 2 13 13 PRO HG3 H 1 1.735 0.016 . 2 . . . B 3 PRO HG3 . 17629 1 905 . 2 2 13 13 PRO HD2 H 1 3.058 0.011 . 2 . . . B 3 PRO HD2 . 17629 1 906 . 2 2 13 13 PRO HD3 H 1 2.094 0.007 . 2 . . . B 3 PRO HD3 . 17629 1 907 . 2 2 14 14 SER H H 1 8.138 0.002 . 1 . . . B 4 SER H . 17629 1 908 . 2 2 14 14 SER HA H 1 4.361 0.000 . 1 . . . B 4 SER HA . 17629 1 909 . 2 2 14 14 SER HB2 H 1 3.880 0.000 . 2 . . . B 4 SER HB2 . 17629 1 910 . 2 2 14 14 SER HB3 H 1 3.807 0.000 . 2 . . . B 4 SER HB3 . 17629 1 911 . 2 2 16 16 ALA H H 1 8.263 0.000 . 1 . . . B 6 ALA H . 17629 1 912 . 2 2 16 16 ALA HA H 1 4.301 0.000 . 1 . . . B 6 ALA HA . 17629 1 913 . 2 2 16 16 ALA HB1 H 1 1.388 0.000 . 1 . . . B 6 ALA HB1 . 17629 1 914 . 2 2 16 16 ALA HB2 H 1 1.388 0.000 . 1 . . . B 6 ALA HB2 . 17629 1 915 . 2 2 16 16 ALA HB3 H 1 1.388 0.000 . 1 . . . B 6 ALA HB3 . 17629 1 stop_ save_