data_17834 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17834 _Entry.Title ; Syrian hamster prion protein with thiamine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-05 _Entry.Accession_date 2011-08-05 _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 'Solution NMR structure of the core syrian hamster prion protein with thiamine' _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 Rolando Perez-Pineiro . . . 17834 2 Trent Bjorndahl . C. . 17834 3 Mark Berjanskii . . . 17834 4 David Hau . . . 17834 5 Li Li . . . 17834 6 Alan Huang . . . 17834 7 Rose Lee . . . 17834 8 Ebrima Gibbs . . . 17834 9 Carol Ladner . . . 17834 10 Ying 'Wei Dong' . . . 17834 11 Ashenafi Abera . . . 17834 12 Neil Cashman . R. . 17834 13 David Wishart . . . 17834 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' . 17834 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID hamster . 17834 prion . 17834 syrian . 17834 thiamine . 17834 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17834 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 101 17834 '1H chemical shifts' 183 17834 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 . . 2011-12-22 2011-08-05 update BMRB 'update entry citation' 17834 1 . . 2011-09-13 2011-08-05 original author 'original release' 17834 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LH8 'BMRB Entry Tracking System' 17834 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17834 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21848803 _Citation.Full_citation . _Citation.Title 'The Prion Protein Binds Thiamine' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 278 _Citation.Journal_issue 21 _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 4002 _Citation.Page_last 4014 _Citation.Year 2011 _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 Rolando Perez-Pineiro . . . 17834 1 2 Trent Bjorndahl . C. . 17834 1 3 Mark Berjanskii . V. . 17834 1 4 David Hau . . . 17834 1 5 Li Li . . . 17834 1 6 Alan Huang . . . 17834 1 7 Rose Lee . . . 17834 1 8 Ebrima Gibbs . . . 17834 1 9 Carol Ladner . . . 17834 1 10 'Ying Wei' Dong . . . 17834 1 11 Ashenafi Abera . . . 17834 1 12 Neil Cashman . R. . 17834 1 13 David Wishart . S. . 17834 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17834 _Assembly.ID 1 _Assembly.Name 'shPrP, Thiamine' _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 shPrP 1 $shPrP A . yes native no no . . . 17834 1 2 Thiamine 2 $VB1 B . yes native no no . . . 17834 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 shPrP 1 CYS 55 55 SG . 1 shPrP 1 CYS 90 90 SG . shPrP 89 CYS SG . shPrP 124 CYS SG 17834 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_shPrP _Entity.Sf_category entity _Entity.Sf_framecode shPrP _Entity.Entry_ID 17834 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name shPrP _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 ; LGGYMLGSAMSRPMMHFGND WEDRYYRENMNRYPNQVYYR PVDQYNNQNNFVHDCVNITI KQHTVTTTTKGENFTETDIK IMERVVEQMCTTQYQKESQA YYDG ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'disulfide bound and free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12457.871 _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 BMRB 17034 . shPrP . . . . . 100.00 162 100.00 100.00 6.76e-72 . . . . 17834 1 2 no BMRB 4307 . "recombinant Syrian hamster prion protein" . . . . . 100.00 142 100.00 100.00 1.64e-71 . . . . 17834 1 3 no PDB 1B10 . "Solution Nmr Structure Of Recombinant Syrian Hamster Prion Protein Rprp(90-231) , 25 Structures" . . . . . 100.00 142 100.00 100.00 1.64e-71 . . . . 17834 1 4 no PDB 2LH8 . "Syrian Hamster Prion Protein With Thiamine" . . . . . 100.00 104 100.00 100.00 2.67e-71 . . . . 17834 1 5 no PDB 4YXL . "Crystal Structure Of Syrian Hamster Prion Protein Complexed With Pom1 Fab" . . . . . 100.00 166 100.00 100.00 6.18e-72 . . . . 17834 1 6 no GB AAA37090 . "scrapie prion, partial [Mesocricetus auratus]" . . . . . 100.00 243 100.00 100.00 4.33e-71 . . . . 17834 1 7 no GB AAA37091 . "PrP 33-35-C protein precursor, partial [Mesocricetus auratus]" . . . . . 100.00 254 100.00 100.00 4.48e-71 . . . . 17834 1 8 no GB AAA37092 . "prion protein [Mesocricetus auratus]" . . . . . 100.00 240 100.00 100.00 4.17e-71 . . . . 17834 1 9 no GB AAA37093 . "PrP 27-30 protein, partial [Mesocricetus auratus]" . . . . . 100.00 145 100.00 100.00 9.58e-72 . . . . 17834 1 10 no GB AAB25731 . "PrPSc=scrapie prion protein [hamsters, Syrian golden, brain, Peptide, 254 aa]" . . . . . 100.00 254 100.00 100.00 4.48e-71 . . . . 17834 1 11 no REF XP_005068717 . "PREDICTED: major prion protein [Mesocricetus auratus]" . . . . . 100.00 254 100.00 100.00 4.48e-71 . . . . 17834 1 12 no REF XP_012967855 . "PREDICTED: major prion protein [Mesocricetus auratus]" . . . . . 100.00 254 100.00 100.00 4.48e-71 . . . . 17834 1 13 no SP P04273 . "RecName: Full=Major prion protein; Short=PrP; AltName: Full=PrP27-30; AltName: Full=PrP33-35C; AltName: CD_antigen=CD230; Flags" . . . . . 100.00 254 100.00 100.00 4.48e-71 . . . . 17834 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 35 LEU . 17834 1 2 36 GLY . 17834 1 3 37 GLY . 17834 1 4 38 TYR . 17834 1 5 39 MET . 17834 1 6 40 LEU . 17834 1 7 41 GLY . 17834 1 8 42 SER . 17834 1 9 43 ALA . 17834 1 10 44 MET . 17834 1 11 45 SER . 17834 1 12 46 ARG . 17834 1 13 47 PRO . 17834 1 14 48 MET . 17834 1 15 49 MET . 17834 1 16 50 HIS . 17834 1 17 51 PHE . 17834 1 18 52 GLY . 17834 1 19 53 ASN . 17834 1 20 54 ASP . 17834 1 21 55 TRP . 17834 1 22 56 GLU . 17834 1 23 57 ASP . 17834 1 24 58 ARG . 17834 1 25 59 TYR . 17834 1 26 60 TYR . 17834 1 27 61 ARG . 17834 1 28 62 GLU . 17834 1 29 63 ASN . 17834 1 30 64 MET . 17834 1 31 65 ASN . 17834 1 32 66 ARG . 17834 1 33 67 TYR . 17834 1 34 68 PRO . 17834 1 35 69 ASN . 17834 1 36 70 GLN . 17834 1 37 71 VAL . 17834 1 38 72 TYR . 17834 1 39 73 TYR . 17834 1 40 74 ARG . 17834 1 41 75 PRO . 17834 1 42 76 VAL . 17834 1 43 77 ASP . 17834 1 44 78 GLN . 17834 1 45 79 TYR . 17834 1 46 80 ASN . 17834 1 47 81 ASN . 17834 1 48 82 GLN . 17834 1 49 83 ASN . 17834 1 50 84 ASN . 17834 1 51 85 PHE . 17834 1 52 86 VAL . 17834 1 53 87 HIS . 17834 1 54 88 ASP . 17834 1 55 89 CYS . 17834 1 56 90 VAL . 17834 1 57 91 ASN . 17834 1 58 92 ILE . 17834 1 59 93 THR . 17834 1 60 94 ILE . 17834 1 61 95 LYS . 17834 1 62 96 GLN . 17834 1 63 97 HIS . 17834 1 64 98 THR . 17834 1 65 99 VAL . 17834 1 66 100 THR . 17834 1 67 101 THR . 17834 1 68 102 THR . 17834 1 69 103 THR . 17834 1 70 104 LYS . 17834 1 71 105 GLY . 17834 1 72 106 GLU . 17834 1 73 107 ASN . 17834 1 74 108 PHE . 17834 1 75 109 THR . 17834 1 76 110 GLU . 17834 1 77 111 THR . 17834 1 78 112 ASP . 17834 1 79 113 ILE . 17834 1 80 114 LYS . 17834 1 81 115 ILE . 17834 1 82 116 MET . 17834 1 83 117 GLU . 17834 1 84 118 ARG . 17834 1 85 119 VAL . 17834 1 86 120 VAL . 17834 1 87 121 GLU . 17834 1 88 122 GLN . 17834 1 89 123 MET . 17834 1 90 124 CYS . 17834 1 91 125 THR . 17834 1 92 126 THR . 17834 1 93 127 GLN . 17834 1 94 128 TYR . 17834 1 95 129 GLN . 17834 1 96 130 LYS . 17834 1 97 131 GLU . 17834 1 98 132 SER . 17834 1 99 133 GLN . 17834 1 100 134 ALA . 17834 1 101 135 TYR . 17834 1 102 136 TYR . 17834 1 103 137 ASP . 17834 1 104 138 GLY . 17834 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LEU 1 1 17834 1 . GLY 2 2 17834 1 . GLY 3 3 17834 1 . TYR 4 4 17834 1 . MET 5 5 17834 1 . LEU 6 6 17834 1 . GLY 7 7 17834 1 . SER 8 8 17834 1 . ALA 9 9 17834 1 . MET 10 10 17834 1 . SER 11 11 17834 1 . ARG 12 12 17834 1 . PRO 13 13 17834 1 . MET 14 14 17834 1 . MET 15 15 17834 1 . HIS 16 16 17834 1 . PHE 17 17 17834 1 . GLY 18 18 17834 1 . ASN 19 19 17834 1 . ASP 20 20 17834 1 . TRP 21 21 17834 1 . GLU 22 22 17834 1 . ASP 23 23 17834 1 . ARG 24 24 17834 1 . TYR 25 25 17834 1 . TYR 26 26 17834 1 . ARG 27 27 17834 1 . GLU 28 28 17834 1 . ASN 29 29 17834 1 . MET 30 30 17834 1 . ASN 31 31 17834 1 . ARG 32 32 17834 1 . TYR 33 33 17834 1 . PRO 34 34 17834 1 . ASN 35 35 17834 1 . GLN 36 36 17834 1 . VAL 37 37 17834 1 . TYR 38 38 17834 1 . TYR 39 39 17834 1 . ARG 40 40 17834 1 . PRO 41 41 17834 1 . VAL 42 42 17834 1 . ASP 43 43 17834 1 . GLN 44 44 17834 1 . TYR 45 45 17834 1 . ASN 46 46 17834 1 . ASN 47 47 17834 1 . GLN 48 48 17834 1 . ASN 49 49 17834 1 . ASN 50 50 17834 1 . PHE 51 51 17834 1 . VAL 52 52 17834 1 . HIS 53 53 17834 1 . ASP 54 54 17834 1 . CYS 55 55 17834 1 . VAL 56 56 17834 1 . ASN 57 57 17834 1 . ILE 58 58 17834 1 . THR 59 59 17834 1 . ILE 60 60 17834 1 . LYS 61 61 17834 1 . GLN 62 62 17834 1 . HIS 63 63 17834 1 . THR 64 64 17834 1 . VAL 65 65 17834 1 . THR 66 66 17834 1 . THR 67 67 17834 1 . THR 68 68 17834 1 . THR 69 69 17834 1 . LYS 70 70 17834 1 . GLY 71 71 17834 1 . GLU 72 72 17834 1 . ASN 73 73 17834 1 . PHE 74 74 17834 1 . THR 75 75 17834 1 . GLU 76 76 17834 1 . THR 77 77 17834 1 . ASP 78 78 17834 1 . ILE 79 79 17834 1 . LYS 80 80 17834 1 . ILE 81 81 17834 1 . MET 82 82 17834 1 . GLU 83 83 17834 1 . ARG 84 84 17834 1 . VAL 85 85 17834 1 . VAL 86 86 17834 1 . GLU 87 87 17834 1 . GLN 88 88 17834 1 . MET 89 89 17834 1 . CYS 90 90 17834 1 . THR 91 91 17834 1 . THR 92 92 17834 1 . GLN 93 93 17834 1 . TYR 94 94 17834 1 . GLN 95 95 17834 1 . LYS 96 96 17834 1 . GLU 97 97 17834 1 . SER 98 98 17834 1 . GLN 99 99 17834 1 . ALA 100 100 17834 1 . TYR 101 101 17834 1 . TYR 102 102 17834 1 . ASP 103 103 17834 1 . GLY 104 104 17834 1 stop_ save_ save_VB1 _Entity.Sf_category entity _Entity.Sf_framecode VB1 _Entity.Entry_ID 17834 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name VB1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID VB1 _Entity.Nonpolymer_comp_label $chem_comp_VB1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . VB1 . 17834 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 17834 _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 $shPrP . 10036 organism . 'Mesocricetus auratus' 'Golden Hamster' . . Eukaryota Metazoa Mesocricetus auratus . . . . . . . . . . . . . . . . . . . . . 17834 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 17834 _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 $shPrP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli B12(DE3) . . . . . . . . . . . . . . . pET15b . . . . . . 17834 1 2 2 $VB1 . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17834 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_VB1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_VB1 _Chem_comp.Entry_ID 17834 _Chem_comp.ID VB1 _Chem_comp.Provenance . _Chem_comp.Name N^6^-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code VB1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2007-09-14 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code VB1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C13 H23 N3 O6 S' _Chem_comp.Formula_weight 349.403 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2VBP _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Aug 19 12:44:07 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17834 VB1 CC[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17834 VB1 CC[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 17834 VB1 CC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O SMILES CACTVS 3.341 17834 VB1 InChI=1S/C13H23N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h7-9,23H,2-6,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1 InChI InChI 1.03 17834 VB1 O=C(NC(C(=O)O)CC)C(NC(=O)CCCC(C(=O)O)N)CS SMILES ACDLabs 10.04 17834 VB1 UATNWSMKVYUEOE-CIUDSAMLSA-N InChIKey InChI 1.03 17834 VB1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-6-[[(2R)-1-[[(2S)-1-hydroxy-1-oxo-butan-2-yl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17834 VB1 N~6~-[(1R)-2-{[(1S)-1-carboxypropyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 17834 VB1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . 5.978 . 3.932 . 8.399 . 7.126 0.926 0.118 1 . 17834 VB1 C2 . C2 . . C . . S 0 . . . . no no . . . . 6.878 . 2.796 . 8.952 . 5.919 0.202 -0.422 2 . 17834 VB1 C3 . C3 . . C . . N 0 . . . . no no . . . . 6.197 . 1.560 . 8.319 . 4.667 0.676 0.318 3 . 17834 VB1 CAV . CAV . . C . . S 0 . . . . no no . . . . 11.107 . -5.410 . 9.381 . -5.038 0.882 -0.252 4 . 17834 VB1 C4 . C4 . . C . . N 0 . . . . no no . . . . 6.874 . 0.269 . 8.815 . 3.429 0.036 -0.313 5 . 17834 VB1 C7 . C7 . . C . . N 0 . . . . no no . . . . 6.133 . -0.879 . 8.133 . 2.176 0.509 0.427 6 . 17834 VB1 C10 . C10 . . C . . N 0 . . . . no no . . . . 6.686 . -2.210 . 8.629 . 0.957 -0.122 -0.194 7 . 17834 VB1 N11 . N11 . . N . . N 0 . . . . no no . . . . 7.199 . -2.966 . 7.706 . -0.268 0.152 0.297 8 . 17834 VB1 C12 . C12 . . C . . R 0 . . . . no no . . . . 7.743 . -4.322 . 8.067 . -1.453 -0.461 -0.308 9 . 17834 VB1 C13 . C13 . . C . . N 0 . . . . no no . . . . 9.159 . -4.193 . 8.545 . -2.657 0.407 -0.044 10 . 17834 VB1 N14 . N14 . . N . . N 0 . . . . no no . . . . 6.830 . 2.757 . 10.443 . 6.087 -1.244 -0.226 11 . 17834 VB1 O15 . O15 . . O . . N 0 . . . . no no . . . . 6.709 . -2.569 . 9.806 . 1.078 -0.875 -1.137 12 . 17834 VB1 C16 . C16 . . C . . N 0 . . . . no no . . . . 7.763 . -5.193 . 6.797 . -1.679 -1.846 0.303 13 . 17834 VB1 S17 . S17 . . S . . N 0 . . . . no no . . . . 8.513 . -4.363 . 5.321 . -0.230 -2.890 -0.015 14 . 17834 VB1 O18 . O18 . . O . . N 0 . . . . no no . . . . 9.744 . -3.122 . 8.588 . -2.537 1.435 0.587 15 . 17834 VB1 O19 . O19 . . O . . N 0 . . . . no yes . . . . 5.301 . 4.511 . 9.292 . 7.395 2.177 -0.286 16 . 17834 VB1 O20 . O20 . . O . . N 0 . . . . no no . . . . 6.036 . 4.202 . 7.169 . 7.848 0.381 0.919 17 . 17834 VB1 N29 . N29 . . N . . N 0 . . . . no no . . . . 9.730 . -5.364 . 8.904 . -3.868 0.039 -0.509 18 . 17834 VB1 C31 . C31 . . C . . N 0 . . . . no no . . . . 11.995 . -6.170 . 8.329 . -5.614 0.544 1.099 19 . 17834 VB1 C32 . C32 . . C . . N 0 . . . . no no . . . . 10.678 . -4.850 . 11.855 . -5.551 1.094 -2.688 20 . 17834 VB1 C33 . C33 . . C . . N 0 . . . . no no . . . . 11.165 . -5.903 . 10.848 . -6.092 0.634 -1.333 21 . 17834 VB1 O42 . O42 . . O . . N 0 . . . . no no . . . . 13.233 . -6.339 . 8.551 . -5.100 -0.313 1.777 22 . 17834 VB1 O43 . O43 . . O . . N 0 . . . . no no . . . . 11.399 . -6.510 . 7.259 . -6.699 1.195 1.548 23 . 17834 VB1 H321 . H321 . . H . . N 0 . . . . no no . . . . 10.562 . -5.315 . 12.845 . -4.647 0.535 -2.927 24 . 17834 VB1 H322 . H322 . . H . . N 0 . . . . no no . . . . 11.414 . -4.035 . 11.917 . -6.302 0.917 -3.458 25 . 17834 VB1 H323 . H323 . . H . . N 0 . . . . no no . . . . 9.710 . -4.446 . 11.524 . -5.319 2.158 -2.644 26 . 17834 VB1 H331 . H331 . . H . . N 0 . . . . no no . . . . 12.209 . -6.153 . 11.087 . -6.324 -0.430 -1.377 27 . 17834 VB1 H332 . H332 . . H . . N 0 . . . . no no . . . . 10.498 . -6.774 . 10.931 . -6.996 1.194 -1.094 28 . 17834 VB1 HAV . HAV . . H . . N 0 . . . . no no . . . . 11.553 . -4.407 . 9.445 . -4.741 1.931 -0.268 29 . 17834 VB1 H29 . H29 . . H . . N 0 . . . . no no . . . . 9.201 . -6.210 . 8.842 . -3.964 -0.784 -1.013 30 . 17834 VB1 H43 . H43 . . H . . N 0 . . . . no no . . . . 12.022 . -6.906 . 6.661 . -7.032 0.943 2.420 31 . 17834 VB1 H12 . H12 . . H . . N 0 . . . . no no . . . . 7.115 . -4.766 . 8.853 . -1.304 -0.558 -1.383 32 . 17834 VB1 H161 . H161 . . H . . N 0 . . . . no no . . . . 8.353 . -6.096 . 7.014 . -1.828 -1.749 1.378 33 . 17834 VB1 H162 . H162 . . H . . N 0 . . . . no no . . . . 6.715 . -5.411 . 6.543 . -2.561 -2.302 -0.147 34 . 17834 VB1 H11 . H11 . . H . . N 0 . . . . no no . . . . 7.232 . -2.648 . 6.758 . -0.365 0.755 1.051 35 . 17834 VB1 H17 . H17 . . H . . N 0 . . . . no no . . . . 8.689 . -3.100 . 5.576 . -0.563 -4.055 0.568 36 . 17834 VB1 H7C1 . H7C1 . . H . . N 0 . . . . no no . . . . 6.271 . -0.808 . 7.044 . 2.242 0.217 1.475 37 . 17834 VB1 H7C2 . H7C2 . . H . . N 0 . . . . no no . . . . 5.061 . -0.816 . 8.373 . 2.101 1.594 0.356 38 . 17834 VB1 H4C1 . H4C1 . . H . . N 0 . . . . no no . . . . 6.797 . 0.186 . 9.909 . 3.363 0.327 -1.361 39 . 17834 VB1 H4C2 . H4C2 . . H . . N 0 . . . . no no . . . . 7.947 . 0.257 . 8.571 . 3.504 -1.049 -0.242 40 . 17834 VB1 H3C1 . H3C1 . . H . . N 0 . . . . no no . . . . 6.286 . 1.618 . 7.224 . 4.732 0.384 1.366 41 . 17834 VB1 H3C2 . H3C2 . . H . . N 0 . . . . no no . . . . 5.136 . 1.545 . 8.610 . 4.591 1.761 0.247 42 . 17834 VB1 H2 . H2 . . H . . N 0 . . . . no yes . . . . 7.948 . 2.890 . 8.715 . 5.815 0.415 -1.486 43 . 17834 VB1 H141 . H141 . . H . . N 0 . . . . no no . . . . 7.761 . 2.748 . 10.807 . 6.186 -1.467 0.753 44 . 17834 VB1 H142 . H142 . . H . . N 0 . . . . no yes . . . . 6.347 . 3.565 . 10.782 . 5.321 -1.756 -0.638 45 . 17834 VB1 H19 . H19 . . H . . N 0 . . . . no yes . . . . 4.806 . 5.223 . 8.903 . 8.177 2.602 0.092 46 . 17834 VB1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C32 C33 no N 1 . 17834 VB1 2 . SING C33 CAV no N 2 . 17834 VB1 3 . SING CAV C31 no N 3 . 17834 VB1 4 . SING CAV N29 no N 4 . 17834 VB1 5 . SING C31 O43 no N 5 . 17834 VB1 6 . DOUB C31 O42 no N 6 . 17834 VB1 7 . SING N29 C13 no N 7 . 17834 VB1 8 . DOUB C13 O18 no N 8 . 17834 VB1 9 . SING C13 C12 no N 9 . 17834 VB1 10 . SING C12 C16 no N 10 . 17834 VB1 11 . SING C12 N11 no N 11 . 17834 VB1 12 . SING C16 S17 no N 12 . 17834 VB1 13 . SING N11 C10 no N 13 . 17834 VB1 14 . DOUB C10 O15 no N 14 . 17834 VB1 15 . SING C10 C7 no N 15 . 17834 VB1 16 . SING C7 C4 no N 16 . 17834 VB1 17 . SING C4 C3 no N 17 . 17834 VB1 18 . SING C3 C2 no N 18 . 17834 VB1 19 . SING C2 C1 no N 19 . 17834 VB1 20 . SING C2 N14 no N 20 . 17834 VB1 21 . DOUB C1 O20 no N 21 . 17834 VB1 22 . SING C1 O19 no N 22 . 17834 VB1 23 . SING C32 H321 no N 23 . 17834 VB1 24 . SING C32 H322 no N 24 . 17834 VB1 25 . SING C32 H323 no N 25 . 17834 VB1 26 . SING C33 H331 no N 26 . 17834 VB1 27 . SING C33 H332 no N 27 . 17834 VB1 28 . SING CAV HAV no N 28 . 17834 VB1 29 . SING N29 H29 no N 29 . 17834 VB1 30 . SING O43 H43 no N 30 . 17834 VB1 31 . SING C12 H12 no N 31 . 17834 VB1 32 . SING C16 H161 no N 32 . 17834 VB1 33 . SING C16 H162 no N 33 . 17834 VB1 34 . SING N11 H11 no N 34 . 17834 VB1 35 . SING S17 H17 no N 35 . 17834 VB1 36 . SING C7 H7C1 no N 36 . 17834 VB1 37 . SING C7 H7C2 no N 37 . 17834 VB1 38 . SING C4 H4C1 no N 38 . 17834 VB1 39 . SING C4 H4C2 no N 39 . 17834 VB1 40 . SING C3 H3C1 no N 40 . 17834 VB1 41 . SING C3 H3C2 no N 41 . 17834 VB1 42 . SING C2 H2 no N 42 . 17834 VB1 43 . SING N14 H141 no N 43 . 17834 VB1 44 . SING N14 H142 no N 44 . 17834 VB1 45 . SING O19 H19 no N 45 . 17834 VB1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17834 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 M, 350 L, 20 mM KH2PO4, pH 6.2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 shPrP '[U-100% 15N]' . . 1 $shPrP . . 0.3 . . mM . . . . 17834 1 2 thiamine 'natural abundance' . . 2 $VB1 . . 10 . . mM . . . . 17834 1 3 KH2PO4 'natural abundance' . . . . . . 20 . . mM . . . . 17834 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17834 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17834 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17834 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 shPrP 'natural abundance' . . 1 $shPrP . . 0.5 . . mM . . . . 17834 2 2 thiamine 'natural abundance' . . 2 $VB1 . . 12.5 . . mM . . . . 17834 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17834 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17834 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17834 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 shPrP 'natural abundance' . . 1 $shPrP . . 0.5 . . mM . . . . 17834 3 2 thiamine 'natural abundance' . . 2 $VB1 . . 10 . . mM . . . . 17834 3 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17834 3 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17834 3 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 17834 _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' 0.02 . M 17834 1 pH 6.2 . pH 17834 1 pressure 1 . atm 17834 1 temperature 298 . K 17834 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17834 _Software.ID 1 _Software.Name NMRDraw _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17834 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17834 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17834 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17834 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17834 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17834 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17834 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17834 3 'data analysis' 17834 3 'peak picking' 17834 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17834 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17834 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17834 4 'structure solution' 17834 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 17834 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Biological Sciences' _NMR_spectrometer.Manufacturer Varian _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 17834 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details NANUC _NMR_spectrometer.Manufacturer Varian _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 17834 _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 Varian INOVA . 500 'Biological Sciences' . . 17834 1 2 spectrometer_2 Varian INOVA . 800 NANUC . . 17834 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 17834 _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 . . . . . . . . . . . . . . . . 17834 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17834 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17834 1 4 '1D STD-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17834 1 5 '2D NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17834 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 17834 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . . . . . 17834 1 N 15 'liquid anhydrous ammonia' protons . . . . ppm -379.6 na indirect 0.101329118 . . . . . . . . . 17834 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 17834 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17834 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 1 1 LEU HA H 1 4.3900 0.02 . 1 . . . A 35 LEU HA . 17834 1 2 . 1 1 1 1 LEU H H 1 8.1952 0.02 . 1 . . . A 35 LEU H1 . 17834 1 3 . 1 1 1 1 LEU N N 15 121.7422 0.2 . 1 . . . A 35 LEU N . 17834 1 4 . 1 1 2 2 GLY H H 1 8.4825 0.02 . 1 . . . A 36 GLY H . 17834 1 5 . 1 1 2 2 GLY HA2 H 1 3.9800 0.02 . 2 . . . A 36 GLY HA2 . 17834 1 6 . 1 1 2 2 GLY N N 15 109.9343 0.2 . 1 . . . A 36 GLY N . 17834 1 7 . 1 1 3 3 GLY H H 1 8.3480 0.02 . 1 . . . A 37 GLY H . 17834 1 8 . 1 1 3 3 GLY N N 15 109.0839 0.2 . 1 . . . A 37 GLY N . 17834 1 9 . 1 1 4 4 TYR H H 1 7.8231 0.02 . 1 . . . A 38 TYR H . 17834 1 10 . 1 1 4 4 TYR HA H 1 4.4400 0.02 . 1 . . . A 38 TYR HA . 17834 1 11 . 1 1 4 4 TYR N N 15 118.0865 0.2 . 1 . . . A 38 TYR N . 17834 1 12 . 1 1 5 5 MET H H 1 9.0877 0.02 . 1 . . . A 39 MET H . 17834 1 13 . 1 1 5 5 MET HA H 1 4.4900 0.02 . 1 . . . A 39 MET HA . 17834 1 14 . 1 1 5 5 MET N N 15 121.4725 0.2 . 1 . . . A 39 MET N . 17834 1 15 . 1 1 6 6 LEU H H 1 8.0300 0.02 . 1 . . . A 40 LEU H . 17834 1 16 . 1 1 6 6 LEU N N 15 121.3000 0.2 . 1 . . . A 40 LEU N . 17834 1 17 . 1 1 7 7 GLY H H 1 9.2300 0.02 . 1 . . . A 41 GLY H . 17834 1 18 . 1 1 7 7 GLY HA2 H 1 3.9700 0.02 . 2 . . . A 41 GLY HA2 . 17834 1 19 . 1 1 7 7 GLY N N 15 114.3000 0.2 . 1 . . . A 41 GLY N . 17834 1 20 . 1 1 8 8 SER H H 1 8.3080 0.02 . 1 . . . A 42 SER H . 17834 1 21 . 1 1 8 8 SER HA H 1 4.4000 0.02 . 1 . . . A 42 SER HA . 17834 1 22 . 1 1 8 8 SER N N 15 113.8177 0.2 . 1 . . . A 42 SER N . 17834 1 23 . 1 1 9 9 ALA H H 1 8.6974 0.02 . 1 . . . A 43 ALA H . 17834 1 24 . 1 1 9 9 ALA N N 15 125.7184 0.2 . 1 . . . A 43 ALA N . 17834 1 25 . 1 1 10 10 MET H H 1 8.7238 0.02 . 1 . . . A 44 MET H . 17834 1 26 . 1 1 10 10 MET HA H 1 4.7100 0.02 . 1 . . . A 44 MET HA . 17834 1 27 . 1 1 10 10 MET N N 15 121.2676 0.2 . 1 . . . A 44 MET N . 17834 1 28 . 1 1 11 11 SER H H 1 8.3960 0.02 . 1 . . . A 45 SER H . 17834 1 29 . 1 1 11 11 SER HA H 1 4.3300 0.02 . 1 . . . A 45 SER HA . 17834 1 30 . 1 1 11 11 SER N N 15 116.3745 0.2 . 1 . . . A 45 SER N . 17834 1 31 . 1 1 12 12 ARG H H 1 8.6320 0.02 . 1 . . . A 46 ARG H . 17834 1 32 . 1 1 12 12 ARG HA H 1 4.4000 0.02 . 1 . . . A 46 ARG HA . 17834 1 33 . 1 1 12 12 ARG N N 15 126.1753 0.2 . 1 . . . A 46 ARG N . 17834 1 34 . 1 1 14 14 MET H H 1 8.6816 0.02 . 1 . . . A 48 MET H . 17834 1 35 . 1 1 14 14 MET HA H 1 4.7200 0.02 . 1 . . . A 48 MET HA . 17834 1 36 . 1 1 14 14 MET N N 15 122.5630 0.2 . 1 . . . A 48 MET N . 17834 1 37 . 1 1 15 15 MET H H 1 7.4360 0.02 . 1 . . . A 49 MET H . 17834 1 38 . 1 1 15 15 MET HA H 1 4.3700 0.02 . 1 . . . A 49 MET HA . 17834 1 39 . 1 1 15 15 MET N N 15 122.0596 0.2 . 1 . . . A 49 MET N . 17834 1 40 . 1 1 16 16 HIS H H 1 8.1420 0.02 . 1 . . . A 50 HIS H . 17834 1 41 . 1 1 16 16 HIS HA H 1 4.8900 0.02 . 1 . . . A 50 HIS HA . 17834 1 42 . 1 1 16 16 HIS N N 15 118.9718 0.2 . 1 . . . A 50 HIS N . 17834 1 43 . 1 1 17 17 PHE H H 1 10.2551 0.02 . 1 . . . A 51 PHE H . 17834 1 44 . 1 1 17 17 PHE HA H 1 4.3400 0.02 . 1 . . . A 51 PHE HA . 17834 1 45 . 1 1 17 17 PHE N N 15 124.2775 0.2 . 1 . . . A 51 PHE N . 17834 1 46 . 1 1 18 18 GLY H H 1 8.9711 0.02 . 1 . . . A 52 GLY H . 17834 1 47 . 1 1 18 18 GLY HA2 H 1 3.7400 0.02 . 2 . . . A 52 GLY HA2 . 17834 1 48 . 1 1 18 18 GLY N N 15 109.1053 0.2 . 1 . . . A 52 GLY N . 17834 1 49 . 1 1 19 19 ASN H H 1 7.2639 0.02 . 1 . . . A 53 ASN H . 17834 1 50 . 1 1 19 19 ASN HA H 1 4.8800 0.02 . 1 . . . A 53 ASN HA . 17834 1 51 . 1 1 19 19 ASN N N 15 114.5304 0.2 . 1 . . . A 53 ASN N . 17834 1 52 . 1 1 20 20 ASP H H 1 9.0002 0.02 . 1 . . . A 54 ASP H . 17834 1 53 . 1 1 20 20 ASP N N 15 123.3885 0.2 . 1 . . . A 54 ASP N . 17834 1 54 . 1 1 21 21 TRP H H 1 8.4557 0.02 . 1 . . . A 55 TRP H . 17834 1 55 . 1 1 21 21 TRP HA H 1 4.2600 0.02 . 1 . . . A 55 TRP HA . 17834 1 56 . 1 1 21 21 TRP N N 15 120.4024 0.2 . 1 . . . A 55 TRP N . 17834 1 57 . 1 1 22 22 GLU H H 1 8.0465 0.02 . 1 . . . A 56 GLU H . 17834 1 58 . 1 1 22 22 GLU N N 15 120.9159 0.2 . 1 . . . A 56 GLU N . 17834 1 59 . 1 1 23 23 ASP H H 1 7.8400 0.02 . 1 . . . A 57 ASP H . 17834 1 60 . 1 1 23 23 ASP HA H 1 4.5900 0.02 . 1 . . . A 57 ASP HA . 17834 1 61 . 1 1 23 23 ASP N N 15 119.3000 0.2 . 1 . . . A 57 ASP N . 17834 1 62 . 1 1 24 24 ARG H H 1 8.0195 0.02 . 1 . . . A 58 ARG H . 17834 1 63 . 1 1 24 24 ARG HA H 1 3.9700 0.02 . 1 . . . A 58 ARG HA . 17834 1 64 . 1 1 24 24 ARG N N 15 119.7827 0.2 . 1 . . . A 58 ARG N . 17834 1 65 . 1 1 25 25 TYR H H 1 8.3300 0.02 . 1 . . . A 59 TYR H . 17834 1 66 . 1 1 25 25 TYR N N 15 121.3000 0.2 . 1 . . . A 59 TYR N . 17834 1 67 . 1 1 26 26 TYR H H 1 8.8637 0.02 . 1 . . . A 60 TYR H . 17834 1 68 . 1 1 26 26 TYR N N 15 119.7114 0.2 . 1 . . . A 60 TYR N . 17834 1 69 . 1 1 27 27 ARG H H 1 7.7312 0.02 . 1 . . . A 61 ARG H . 17834 1 70 . 1 1 27 27 ARG HA H 1 3.6600 0.02 . 1 . . . A 61 ARG HA . 17834 1 71 . 1 1 27 27 ARG N N 15 117.0946 0.2 . 1 . . . A 61 ARG N . 17834 1 72 . 1 1 28 28 GLU H H 1 7.8797 0.02 . 1 . . . A 62 GLU H . 17834 1 73 . 1 1 28 28 GLU HA H 1 4.0200 0.02 . 1 . . . A 62 GLU HA . 17834 1 74 . 1 1 28 28 GLU N N 15 115.6828 0.2 . 1 . . . A 62 GLU N . 17834 1 75 . 1 1 29 29 ASN H H 1 7.4708 0.02 . 1 . . . A 63 ASN H . 17834 1 76 . 1 1 29 29 ASN HA H 1 4.5400 0.02 . 1 . . . A 63 ASN HA . 17834 1 77 . 1 1 29 29 ASN N N 15 115.7207 0.2 . 1 . . . A 63 ASN N . 17834 1 78 . 1 1 30 30 MET H H 1 7.5321 0.02 . 1 . . . A 64 MET H . 17834 1 79 . 1 1 30 30 MET N N 15 118.1864 0.2 . 1 . . . A 64 MET N . 17834 1 80 . 1 1 31 31 ASN H H 1 8.2371 0.02 . 1 . . . A 65 ASN H . 17834 1 81 . 1 1 31 31 ASN HA H 1 4.4200 0.02 . 1 . . . A 65 ASN HA . 17834 1 82 . 1 1 31 31 ASN N N 15 115.6517 0.2 . 1 . . . A 65 ASN N . 17834 1 83 . 1 1 32 32 ARG H H 1 8.0417 0.02 . 1 . . . A 66 ARG H . 17834 1 84 . 1 1 32 32 ARG HA H 1 4.2700 0.02 . 1 . . . A 66 ARG HA . 17834 1 85 . 1 1 32 32 ARG N N 15 117.8361 0.2 . 1 . . . A 66 ARG N . 17834 1 86 . 1 1 33 33 TYR H H 1 7.3971 0.02 . 1 . . . A 67 TYR H . 17834 1 87 . 1 1 33 33 TYR HA H 1 5.0000 0.02 . 1 . . . A 67 TYR HA . 17834 1 88 . 1 1 33 33 TYR N N 15 120.4638 0.2 . 1 . . . A 67 TYR N . 17834 1 89 . 1 1 35 35 ASN H H 1 8.6786 0.02 . 1 . . . A 69 ASN H . 17834 1 90 . 1 1 35 35 ASN HA H 1 4.7200 0.02 . 1 . . . A 69 ASN HA . 17834 1 91 . 1 1 35 35 ASN N N 15 116.5812 0.2 . 1 . . . A 69 ASN N . 17834 1 92 . 1 1 36 36 GLN H H 1 7.2991 0.02 . 1 . . . A 70 GLN H . 17834 1 93 . 1 1 36 36 GLN HA H 1 4.5500 0.02 . 1 . . . A 70 GLN HA . 17834 1 94 . 1 1 36 36 GLN N N 15 114.9846 0.2 . 1 . . . A 70 GLN N . 17834 1 95 . 1 1 37 37 VAL H H 1 8.4071 0.02 . 1 . . . A 71 VAL H . 17834 1 96 . 1 1 37 37 VAL HA H 1 4.9100 0.02 . 1 . . . A 71 VAL HA . 17834 1 97 . 1 1 37 37 VAL N N 15 112.5861 0.2 . 1 . . . A 71 VAL N . 17834 1 98 . 1 1 38 38 TYR H H 1 8.4330 0.02 . 1 . . . A 72 TYR H . 17834 1 99 . 1 1 38 38 TYR HA H 1 5.5300 0.02 . 1 . . . A 72 TYR HA . 17834 1 100 . 1 1 38 38 TYR N N 15 121.4212 0.2 . 1 . . . A 72 TYR N . 17834 1 101 . 1 1 39 39 TYR H H 1 8.4682 0.02 . 1 . . . A 73 TYR H . 17834 1 102 . 1 1 39 39 TYR HA H 1 4.8200 0.02 . 1 . . . A 73 TYR HA . 17834 1 103 . 1 1 39 39 TYR N N 15 111.4150 0.2 . 1 . . . A 73 TYR N . 17834 1 104 . 1 1 40 40 ARG H H 1 7.9400 0.02 . 1 . . . A 74 ARG H . 17834 1 105 . 1 1 40 40 ARG HA H 1 4.6500 0.02 . 1 . . . A 74 ARG HA . 17834 1 106 . 1 1 40 40 ARG N N 15 120.4000 0.2 . 1 . . . A 74 ARG N . 17834 1 107 . 1 1 42 42 VAL H H 1 8.6318 0.02 . 1 . . . A 76 VAL H . 17834 1 108 . 1 1 42 42 VAL N N 15 119.1778 0.2 . 1 . . . A 76 VAL N . 17834 1 109 . 1 1 43 43 ASP H H 1 8.2000 0.02 . 1 . . . A 77 ASP H . 17834 1 110 . 1 1 43 43 ASP HA H 1 4.4000 0.02 . 1 . . . A 77 ASP HA . 17834 1 111 . 1 1 43 43 ASP N N 15 117.5000 0.2 . 1 . . . A 77 ASP N . 17834 1 112 . 1 1 44 44 GLN H H 1 8.1900 0.02 . 1 . . . A 78 GLN H . 17834 1 113 . 1 1 44 44 GLN HA H 1 4.1000 0.02 . 1 . . . A 78 GLN HA . 17834 1 114 . 1 1 44 44 GLN N N 15 117.5000 0.2 . 1 . . . A 78 GLN N . 17834 1 115 . 1 1 45 45 TYR H H 1 7.7874 0.02 . 1 . . . A 79 TYR H . 17834 1 116 . 1 1 45 45 TYR HA H 1 4.8600 0.02 . 1 . . . A 79 TYR HA . 17834 1 117 . 1 1 45 45 TYR N N 15 116.8777 0.2 . 1 . . . A 79 TYR N . 17834 1 118 . 1 1 46 46 ASN H H 1 9.0331 0.02 . 1 . . . A 80 ASN H . 17834 1 119 . 1 1 46 46 ASN HA H 1 4.7600 0.02 . 1 . . . A 80 ASN HA . 17834 1 120 . 1 1 46 46 ASN N N 15 117.6471 0.2 . 1 . . . A 80 ASN N . 17834 1 121 . 1 1 47 47 ASN H H 1 7.5858 0.02 . 1 . . . A 81 ASN H . 17834 1 122 . 1 1 47 47 ASN HA H 1 4.7400 0.02 . 1 . . . A 81 ASN HA . 17834 1 123 . 1 1 47 47 ASN N N 15 113.0035 0.2 . 1 . . . A 81 ASN N . 17834 1 124 . 1 1 48 48 GLN H H 1 8.6432 0.02 . 1 . . . A 82 GLN H . 17834 1 125 . 1 1 48 48 GLN N N 15 120.8128 0.2 . 1 . . . A 82 GLN N . 17834 1 126 . 1 1 49 49 ASN H H 1 8.3819 0.02 . 1 . . . A 83 ASN H . 17834 1 127 . 1 1 49 49 ASN HA H 1 4.2900 0.02 . 1 . . . A 83 ASN HA . 17834 1 128 . 1 1 49 49 ASN N N 15 117.5077 0.2 . 1 . . . A 83 ASN N . 17834 1 129 . 1 1 50 50 ASN H H 1 8.4367 0.02 . 1 . . . A 84 ASN H . 17834 1 130 . 1 1 50 50 ASN HA H 1 4.5500 0.02 . 1 . . . A 84 ASN HA . 17834 1 131 . 1 1 50 50 ASN N N 15 117.9888 0.2 . 1 . . . A 84 ASN N . 17834 1 132 . 1 1 51 51 PHE H H 1 7.1898 0.02 . 1 . . . A 85 PHE H . 17834 1 133 . 1 1 51 51 PHE N N 15 121.3455 0.2 . 1 . . . A 85 PHE N . 17834 1 134 . 1 1 52 52 VAL H H 1 8.7267 0.02 . 1 . . . A 86 VAL H . 17834 1 135 . 1 1 52 52 VAL N N 15 120.1198 0.2 . 1 . . . A 86 VAL N . 17834 1 136 . 1 1 53 53 HIS H H 1 8.4200 0.02 . 1 . . . A 87 HIS H . 17834 1 137 . 1 1 53 53 HIS HA H 1 4.3200 0.02 . 1 . . . A 87 HIS HA . 17834 1 138 . 1 1 53 53 HIS N N 15 116.9000 0.2 . 1 . . . A 87 HIS N . 17834 1 139 . 1 1 54 54 ASP H H 1 7.5652 0.02 . 1 . . . A 88 ASP H . 17834 1 140 . 1 1 54 54 ASP HA H 1 4.5900 0.02 . 1 . . . A 88 ASP HA . 17834 1 141 . 1 1 54 54 ASP N N 15 118.5738 0.2 . 1 . . . A 88 ASP N . 17834 1 142 . 1 1 55 55 CYS H H 1 8.0783 0.02 . 1 . . . A 89 CYS H . 17834 1 143 . 1 1 55 55 CYS N N 15 118.9609 0.2 . 1 . . . A 89 CYS N . 17834 1 144 . 1 1 56 56 VAL H H 1 9.1789 0.02 . 1 . . . A 90 VAL H . 17834 1 145 . 1 1 56 56 VAL HA H 1 3.6100 0.02 . 1 . . . A 90 VAL HA . 17834 1 146 . 1 1 56 56 VAL N N 15 125.3706 0.2 . 1 . . . A 90 VAL N . 17834 1 147 . 1 1 57 57 ASN H H 1 7.6423 0.02 . 1 . . . A 91 ASN H . 17834 1 148 . 1 1 57 57 ASN HA H 1 4.3300 0.02 . 1 . . . A 91 ASN HA . 17834 1 149 . 1 1 57 57 ASN N N 15 116.5453 0.2 . 1 . . . A 91 ASN N . 17834 1 150 . 1 1 58 58 ILE H H 1 8.7901 0.02 . 1 . . . A 92 ILE H . 17834 1 151 . 1 1 58 58 ILE HA H 1 3.7200 0.02 . 1 . . . A 92 ILE HA . 17834 1 152 . 1 1 58 58 ILE N N 15 119.0794 0.2 . 1 . . . A 92 ILE N . 17834 1 153 . 1 1 59 59 THR H H 1 8.2690 0.02 . 1 . . . A 93 THR H . 17834 1 154 . 1 1 59 59 THR HA H 1 4.1000 0.02 . 1 . . . A 93 THR HA . 17834 1 155 . 1 1 59 59 THR N N 15 118.0261 0.2 . 1 . . . A 93 THR N . 17834 1 156 . 1 1 60 60 ILE H H 1 8.5053 0.02 . 1 . . . A 94 ILE H . 17834 1 157 . 1 1 60 60 ILE HA H 1 3.6800 0.02 . 1 . . . A 94 ILE HA . 17834 1 158 . 1 1 60 60 ILE N N 15 120.8943 0.2 . 1 . . . A 94 ILE N . 17834 1 159 . 1 1 61 61 LYS H H 1 8.0800 0.02 . 1 . . . A 95 LYS H . 17834 1 160 . 1 1 61 61 LYS N N 15 122.9000 0.2 . 1 . . . A 95 LYS N . 17834 1 161 . 1 1 62 62 GLN H H 1 8.4900 0.02 . 1 . . . A 96 GLN H . 17834 1 162 . 1 1 62 62 GLN HA H 1 4.0300 0.02 . 1 . . . A 96 GLN HA . 17834 1 163 . 1 1 62 62 GLN N N 15 116.9000 0.2 . 1 . . . A 96 GLN N . 17834 1 164 . 1 1 63 63 HIS H H 1 8.3840 0.02 . 1 . . . A 97 HIS H . 17834 1 165 . 1 1 63 63 HIS N N 15 119.0213 0.2 . 1 . . . A 97 HIS N . 17834 1 166 . 1 1 64 64 THR H H 1 8.4801 0.02 . 1 . . . A 98 THR H . 17834 1 167 . 1 1 64 64 THR HA H 1 4.1100 0.02 . 1 . . . A 98 THR HA . 17834 1 168 . 1 1 64 64 THR N N 15 113.9059 0.2 . 1 . . . A 98 THR N . 17834 1 169 . 1 1 65 65 VAL H H 1 8.0200 0.02 . 1 . . . A 99 VAL H . 17834 1 170 . 1 1 65 65 VAL HA H 1 3.9000 0.02 . 1 . . . A 99 VAL HA . 17834 1 171 . 1 1 65 65 VAL N N 15 123.0000 0.2 . 1 . . . A 99 VAL N . 17834 1 172 . 1 1 66 66 THR H H 1 8.1200 0.02 . 1 . . . A 100 THR H . 17834 1 173 . 1 1 66 66 THR HA H 1 4.1600 0.02 . 1 . . . A 100 THR HA . 17834 1 174 . 1 1 66 66 THR N N 15 115.1000 0.2 . 1 . . . A 100 THR N . 17834 1 175 . 1 1 67 67 THR H H 1 8.0040 0.02 . 1 . . . A 101 THR H . 17834 1 176 . 1 1 67 67 THR HA H 1 4.0800 0.02 . 1 . . . A 101 THR HA . 17834 1 177 . 1 1 67 67 THR N N 15 114.7203 0.2 . 1 . . . A 101 THR N . 17834 1 178 . 1 1 68 68 THR H H 1 8.2009 0.02 . 1 . . . A 102 THR H . 17834 1 179 . 1 1 68 68 THR HA H 1 4.3900 0.02 . 1 . . . A 102 THR HA . 17834 1 180 . 1 1 68 68 THR N N 15 117.4840 0.2 . 1 . . . A 102 THR N . 17834 1 181 . 1 1 69 69 THR H H 1 7.9082 0.02 . 1 . . . A 103 THR H . 17834 1 182 . 1 1 69 69 THR HA H 1 4.2000 0.02 . 1 . . . A 103 THR HA . 17834 1 183 . 1 1 69 69 THR N N 15 116.2451 0.2 . 1 . . . A 103 THR N . 17834 1 184 . 1 1 70 70 LYS H H 1 7.5110 0.02 . 1 . . . A 104 LYS H . 17834 1 185 . 1 1 70 70 LYS HA H 1 4.3900 0.02 . 1 . . . A 104 LYS HA . 17834 1 186 . 1 1 70 70 LYS N N 15 119.8561 0.2 . 1 . . . A 104 LYS N . 17834 1 187 . 1 1 71 71 GLY H H 1 7.9313 0.02 . 1 . . . A 105 GLY H . 17834 1 188 . 1 1 71 71 GLY HA2 H 1 3.7900 0.02 . 2 . . . A 105 GLY HA2 . 17834 1 189 . 1 1 71 71 GLY N N 15 107.9636 0.2 . 1 . . . A 105 GLY N . 17834 1 190 . 1 1 72 72 GLU H H 1 7.4900 0.02 . 1 . . . A 106 GLU H . 17834 1 191 . 1 1 72 72 GLU HA H 1 4.2600 0.02 . 1 . . . A 106 GLU HA . 17834 1 192 . 1 1 72 72 GLU N N 15 120.1000 0.2 . 1 . . . A 106 GLU N . 17834 1 193 . 1 1 73 73 ASN H H 1 8.4970 0.02 . 1 . . . A 107 ASN H . 17834 1 194 . 1 1 73 73 ASN HA H 1 4.6700 0.02 . 1 . . . A 107 ASN HA . 17834 1 195 . 1 1 73 73 ASN N N 15 119.3191 0.2 . 1 . . . A 107 ASN N . 17834 1 196 . 1 1 74 74 PHE H H 1 8.6978 0.02 . 1 . . . A 108 PHE H . 17834 1 197 . 1 1 74 74 PHE HA H 1 5.3000 0.02 . 1 . . . A 108 PHE HA . 17834 1 198 . 1 1 74 74 PHE N N 15 121.3833 0.2 . 1 . . . A 108 PHE N . 17834 1 199 . 1 1 75 75 THR H H 1 9.5920 0.02 . 1 . . . A 109 THR H . 17834 1 200 . 1 1 75 75 THR HA H 1 4.6300 0.02 . 1 . . . A 109 THR HA . 17834 1 201 . 1 1 75 75 THR N N 15 115.6248 0.2 . 1 . . . A 109 THR N . 17834 1 202 . 1 1 76 76 GLU H H 1 9.1471 0.02 . 1 . . . A 110 GLU H . 17834 1 203 . 1 1 76 76 GLU HA H 1 4.0300 0.02 . 1 . . . A 110 GLU HA . 17834 1 204 . 1 1 76 76 GLU N N 15 119.8431 0.2 . 1 . . . A 110 GLU N . 17834 1 205 . 1 1 77 77 THR H H 1 7.8900 0.02 . 1 . . . A 111 THR H . 17834 1 206 . 1 1 77 77 THR HA H 1 3.8100 0.02 . 1 . . . A 111 THR HA . 17834 1 207 . 1 1 77 77 THR N N 15 116.1000 0.2 . 1 . . . A 111 THR N . 17834 1 208 . 1 1 78 78 ASP H H 1 7.5351 0.02 . 1 . . . A 112 ASP H . 17834 1 209 . 1 1 78 78 ASP HA H 1 4.6100 0.02 . 1 . . . A 112 ASP HA . 17834 1 210 . 1 1 78 78 ASP N N 15 119.2930 0.2 . 1 . . . A 112 ASP N . 17834 1 211 . 1 1 79 79 ILE H H 1 8.1300 0.02 . 1 . . . A 113 ILE H . 17834 1 212 . 1 1 79 79 ILE HA H 1 3.4900 0.02 . 1 . . . A 113 ILE HA . 17834 1 213 . 1 1 79 79 ILE N N 15 119.0000 0.2 . 1 . . . A 113 ILE N . 17834 1 214 . 1 1 80 80 LYS H H 1 7.8400 0.02 . 1 . . . A 114 LYS H . 17834 1 215 . 1 1 80 80 LYS HA H 1 4.0300 0.02 . 1 . . . A 114 LYS HA . 17834 1 216 . 1 1 80 80 LYS N N 15 119.2000 0.2 . 1 . . . A 114 LYS N . 17834 1 217 . 1 1 81 81 ILE H H 1 7.9500 0.02 . 1 . . . A 115 ILE H . 17834 1 218 . 1 1 81 81 ILE HA H 1 3.5900 0.02 . 1 . . . A 115 ILE HA . 17834 1 219 . 1 1 81 81 ILE N N 15 119.7000 0.2 . 1 . . . A 115 ILE N . 17834 1 220 . 1 1 82 82 MET H H 1 8.8288 0.02 . 1 . . . A 116 MET H . 17834 1 221 . 1 1 82 82 MET HA H 1 3.5200 0.02 . 1 . . . A 116 MET HA . 17834 1 222 . 1 1 82 82 MET N N 15 119.2702 0.2 . 1 . . . A 116 MET N . 17834 1 223 . 1 1 83 83 GLU H H 1 8.7098 0.02 . 1 . . . A 117 GLU H . 17834 1 224 . 1 1 83 83 GLU N N 15 118.3112 0.2 . 1 . . . A 117 GLU N . 17834 1 225 . 1 1 84 84 ARG H H 1 7.1118 0.02 . 1 . . . A 118 ARG H . 17834 1 226 . 1 1 84 84 ARG HA H 1 4.1800 0.02 . 1 . . . A 118 ARG HA . 17834 1 227 . 1 1 84 84 ARG N N 15 117.0150 0.2 . 1 . . . A 118 ARG N . 17834 1 228 . 1 1 85 85 VAL H H 1 8.3758 0.02 . 1 . . . A 119 VAL H . 17834 1 229 . 1 1 85 85 VAL HA H 1 3.7600 0.02 . 1 . . . A 119 VAL HA . 17834 1 230 . 1 1 85 85 VAL N N 15 120.6844 0.2 . 1 . . . A 119 VAL N . 17834 1 231 . 1 1 86 86 VAL H H 1 9.3452 0.02 . 1 . . . A 120 VAL H . 17834 1 232 . 1 1 86 86 VAL HA H 1 3.6800 0.02 . 1 . . . A 120 VAL HA . 17834 1 233 . 1 1 86 86 VAL N N 15 120.2921 0.2 . 1 . . . A 120 VAL N . 17834 1 234 . 1 1 87 87 GLU H H 1 8.0417 0.02 . 1 . . . A 121 GLU H . 17834 1 235 . 1 1 87 87 GLU N N 15 121.6001 0.2 . 1 . . . A 121 GLU N . 17834 1 236 . 1 1 88 88 GLN H H 1 7.4747 0.02 . 1 . . . A 122 GLN H . 17834 1 237 . 1 1 88 88 GLN HA H 1 4.0630 0.02 . 1 . . . A 122 GLN HA . 17834 1 238 . 1 1 88 88 GLN N N 15 120.1420 0.2 . 1 . . . A 122 GLN N . 17834 1 239 . 1 1 89 89 MET H H 1 8.1924 0.02 . 1 . . . A 123 MET H . 17834 1 240 . 1 1 89 89 MET HA H 1 4.1100 0.02 . 1 . . . A 123 MET HA . 17834 1 241 . 1 1 89 89 MET N N 15 120.4326 0.2 . 1 . . . A 123 MET N . 17834 1 242 . 1 1 90 90 CYS H H 1 9.4907 0.02 . 1 . . . A 124 CYS H . 17834 1 243 . 1 1 90 90 CYS N N 15 118.2829 0.2 . 1 . . . A 124 CYS N . 17834 1 244 . 1 1 91 91 THR H H 1 8.2190 0.02 . 1 . . . A 125 THR H . 17834 1 245 . 1 1 91 91 THR HA H 1 3.7700 0.02 . 1 . . . A 125 THR HA . 17834 1 246 . 1 1 91 91 THR N N 15 120.2507 0.2 . 1 . . . A 125 THR N . 17834 1 247 . 1 1 92 92 THR H H 1 8.2800 0.02 . 1 . . . A 126 THR H . 17834 1 248 . 1 1 92 92 THR HA H 1 3.9300 0.02 . 1 . . . A 126 THR HA . 17834 1 249 . 1 1 92 92 THR N N 15 121.1000 0.2 . 1 . . . A 126 THR N . 17834 1 250 . 1 1 93 93 GLN H H 1 8.5260 0.02 . 1 . . . A 127 GLN H . 17834 1 251 . 1 1 93 93 GLN HA H 1 3.6600 0.02 . 1 . . . A 127 GLN HA . 17834 1 252 . 1 1 93 93 GLN N N 15 122.2345 0.2 . 1 . . . A 127 GLN N . 17834 1 253 . 1 1 94 94 TYR H H 1 8.3974 0.02 . 1 . . . A 128 TYR H . 17834 1 254 . 1 1 94 94 TYR N N 15 119.5691 0.2 . 1 . . . A 128 TYR N . 17834 1 255 . 1 1 95 95 GLN H H 1 7.9600 0.02 . 1 . . . A 129 GLN H . 17834 1 256 . 1 1 95 95 GLN HA H 1 3.6800 0.02 . 1 . . . A 129 GLN HA . 17834 1 257 . 1 1 95 95 GLN N N 15 119.6000 0.2 . 1 . . . A 129 GLN N . 17834 1 258 . 1 1 96 96 LYS H H 1 7.8438 0.02 . 1 . . . A 130 LYS H . 17834 1 259 . 1 1 96 96 LYS HA H 1 3.9700 0.02 . 1 . . . A 130 LYS HA . 17834 1 260 . 1 1 96 96 LYS N N 15 119.2007 0.2 . 1 . . . A 130 LYS N . 17834 1 261 . 1 1 97 97 GLU H H 1 8.3200 0.02 . 1 . . . A 131 GLU H . 17834 1 262 . 1 1 97 97 GLU HA H 1 4.0200 0.02 . 1 . . . A 131 GLU HA . 17834 1 263 . 1 1 97 97 GLU N N 15 118.0000 0.2 . 1 . . . A 131 GLU N . 17834 1 264 . 1 1 98 98 SER H H 1 8.3115 0.02 . 1 . . . A 132 SER H . 17834 1 265 . 1 1 98 98 SER HA H 1 3.9800 0.02 . 1 . . . A 132 SER HA . 17834 1 266 . 1 1 98 98 SER N N 15 114.9042 0.2 . 1 . . . A 132 SER N . 17834 1 267 . 1 1 99 99 GLN H H 1 7.6027 0.02 . 1 . . . A 133 GLN H . 17834 1 268 . 1 1 99 99 GLN HA H 1 4.1600 0.02 . 1 . . . A 133 GLN HA . 17834 1 269 . 1 1 99 99 GLN N N 15 120.6313 0.2 . 1 . . . A 133 GLN N . 17834 1 270 . 1 1 100 100 ALA H H 1 7.5968 0.02 . 1 . . . A 134 ALA H . 17834 1 271 . 1 1 100 100 ALA HA H 1 4.1800 0.02 . 1 . . . A 134 ALA HA . 17834 1 272 . 1 1 100 100 ALA N N 15 120.8419 0.2 . 1 . . . A 134 ALA N . 17834 1 273 . 1 1 101 101 TYR H H 1 7.9065 0.02 . 1 . . . A 135 TYR H . 17834 1 274 . 1 1 101 101 TYR HA H 1 4.2900 0.02 . 1 . . . A 135 TYR HA . 17834 1 275 . 1 1 101 101 TYR N N 15 118.8480 0.2 . 1 . . . A 135 TYR N . 17834 1 276 . 1 1 102 102 TYR H H 1 7.9696 0.02 . 1 . . . A 136 TYR H . 17834 1 277 . 1 1 102 102 TYR HA H 1 4.3400 0.02 . 1 . . . A 136 TYR HA . 17834 1 278 . 1 1 102 102 TYR N N 15 119.6126 0.2 . 1 . . . A 136 TYR N . 17834 1 279 . 1 1 103 103 ASP H H 1 8.1834 0.02 . 1 . . . A 137 ASP H . 17834 1 280 . 1 1 103 103 ASP HA H 1 4.5000 0.02 . 1 . . . A 137 ASP HA . 17834 1 281 . 1 1 103 103 ASP N N 15 121.1195 0.2 . 1 . . . A 137 ASP N . 17834 1 282 . 1 1 104 104 GLY H H 1 7.8769 0.02 . 1 . . . A 138 GLY H . 17834 1 283 . 1 1 104 104 GLY HA2 H 1 3.9000 0.02 . 2 . . . A 138 GLY HA2 . 17834 1 284 . 1 1 104 104 GLY N N 15 108.0828 0.2 . 1 . . . A 138 GLY N . 17834 1 stop_ save_