data_17047 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17047 _Entry.Title ; Backbone dynamics of Tryptophan repressor A77V mutant protein in holo-form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-06 _Entry.Accession_date 2010-07-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anupam Goel . . . 17047 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17047 heteronucl_NOEs 1 17047 heteronucl_T1_relaxation 1 17047 heteronucl_T2_relaxation 1 17047 order_parameters 1 17047 spectral_density_values 1 17047 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 187 17047 '15N chemical shifts' 88 17047 '1H chemical shifts' 87 17047 'heteronuclear NOE values' 82 17047 'order parameters' 79 17047 'spectral density values' 82 17047 'T1 relaxation values' 82 17047 'T2 relaxation values' 82 17047 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 5 . . 2011-08-16 2010-07-06 update BMRB 'Tau f and s units set to ps' 17047 4 . . 2011-03-02 2010-07-06 update BMRB 'Tau e units changed from ns to ps' 17047 3 . . 2010-09-23 2010-07-06 update BMRB 'update entry citation' 17047 2 . . 2010-08-20 2010-07-06 update BMRB 'update entry citation' 17047 1 . . 2010-08-09 2010-07-06 original author 'original release' 17047 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17010 'Wild Type Tryptophan Repressor' 17047 BMRB 17012 'mutant L75F Tryptophan Repressor' 17047 BMRB 17013 'mutant A77V Tryptophan Repressor' 17047 BMRB 17041 'Tryptophan repressor protein in holo-form' 17047 BMRB 17046 'Tryptophan repressor L75F mutant in holo-form' 17047 PDB 2xdi . 17047 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17047 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20718459 _Citation.Full_citation . _Citation.Title 'Backbone amide dynamics studies of Apo-L75F-TrpR, a temperature-sensitive mutant of the tryptophan repressor protein (TrpR): comparison with the (15)N NMR relaxation profiles of wild-type and A77V mutant Apo-TrpR repressors.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 37 _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 8006 _Citation.Page_last 8019 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anupam Goel . . . 17047 1 2 Brian Tripet . P. . 17047 1 3 Robert Tyler . C. . 17047 1 4 Lucas Nebert . D. . 17047 1 5 Valerie Copie . . . 17047 1 stop_ save_ save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 17047 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Backbone amide dynamics studies of apo-L75F-TrpR, a temperature sensitive mutant of the tryptophan repressor protein (TrpR): comparison with the 15N NMR relaxation profiles of wild type and A77V mutant apo-TrpR repressors' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Biochemistry _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 Anupam Goel . . . 17047 2 2 Brian Tripet . P. . 17047 2 3 Valerie Copie . . . 17047 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17047 _Assembly.ID 1 _Assembly.Name 'holoTrpR dimer A77V variant' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 subunit 1 $TrpR_A77V A . yes native no no . . . 17047 1 2 L-Tryptophan 2 $entity_TRP B . no native no no . . . 17047 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TrpR_A77V _Entity.Sf_category entity _Entity.Sf_framecode TrpR_A77V _Entity.Entry_ID 17047 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TrpR_A77V _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HHHHHHAQQSPYSAAMAEQR HQEWLRFVDLLKNAYQNDLH LPLLNLMLTPDEREALGTRV RIVEELLRGEMSQRELKNEL GVGIATITRGSNSLKAAPVE LRQWLEEVLLKSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation A77V _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 17010 . apo-TrpR . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 2 no BMRB 17012 . apo-L75F-TrpR . . . . . 94.69 108 98.13 98.13 1.93e-68 . . . . 17047 1 3 no BMRB 17013 . apo-A77V-TrpR . . . . . 94.69 108 100.00 100.00 1.96e-69 . . . . 17047 1 4 no BMRB 17041 . TrpR . . . . . 100.00 113 99.12 99.12 5.68e-74 . . . . 17047 1 5 no BMRB 17046 . TrpR_L75F . . . . . 100.00 113 98.23 98.23 1.23e-73 . . . . 17047 1 6 no BMRB 2040 . "trp repressor" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 7 no BMRB 2042 . "trp repressor" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 8 no BMRB 2043 . "trp repressor" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 9 no BMRB 2074 . "trp repressor" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 10 no BMRB 2173 . "trp repressor" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 11 no BMRB 2209 . "trp repressor" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 12 no BMRB 2764 . "trp repressor" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 13 no BMRB 441 . "trp repressor" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 14 no BMRB 442 . "trp repressor" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 15 no PDB 1CO0 . "Nmr Study Of Trp Repressor-Mtr Operator Dna Complex" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 16 no PDB 1JHG . "Trp Repressor Mutant V58i" . . . . . 89.38 101 98.02 99.01 2.36e-63 . . . . 17047 1 17 no PDB 1MI7 . "Crystal Structure Of Domain Swapped Trp Aporepressor In 30%(VV) Isopropanol" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 18 no PDB 1RCS . "Nmr Study Of Trp Repressor-Operator Dna Complex" . . . . . 92.92 105 99.05 99.05 2.97e-67 . . . . 17047 1 19 no PDB 1TRO . "Crystal Structure Of Trp Repressor Operator Complex At Atomic Resolution" . . . . . 94.69 108 98.13 99.07 2.99e-68 . . . . 17047 1 20 no PDB 1TRR . "Tandem Binding In Crystals Of A Trp RepressorOPERATOR HALF- Site Complex" . . . . . 94.69 107 98.13 99.07 3.16e-68 . . . . 17047 1 21 no PDB 1WRP . "Flexibility Of The Dna-binding Domains Of Trp Repressor" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 22 no PDB 1WRS . "Nmr Study Of Holo Trp Repressor" . . . . . 92.92 105 99.05 99.05 2.97e-67 . . . . 17047 1 23 no PDB 1WRT . "Nmr Study Of Apo Trp Repressor" . . . . . 92.92 105 99.05 99.05 2.97e-67 . . . . 17047 1 24 no PDB 1ZT9 . "E. Coli Trp Repressor, Tetragonal Crystal Form" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 25 no PDB 2OZ9 . "E. Coli Trp Holorepressor, Orthorhombic Crystal Form" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 26 no PDB 2XDI . "Tryptophan Repressor With L75f Mutation In Its Apo Form (no L-tryptophan Bound)" . . . . . 94.69 107 98.13 98.13 1.96e-68 . . . . 17047 1 27 no PDB 3SSW . "E. Coli Trp Aporepressor" . . . . . 94.69 107 99.07 99.07 7.75e-69 . . . . 17047 1 28 no PDB 3SSX . "E. Coli Trp Aporeporessor L75f Mutant" . . . . . 94.69 107 98.13 98.13 1.96e-68 . . . . 17047 1 29 no PDB 3WRP . "Flexibility Of The Dna-Binding Domains Of Trp Repressor" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 30 no DBJ BAB38774 . "regulator for trp operon and aroH [Escherichia coli O157:H7 str. Sakai]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 31 no DBJ BAE78382 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli str. K12 substr. W3110]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 32 no DBJ BAG80193 . "tryptophan operon repressor [Escherichia coli SE11]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 33 no DBJ BAI28718 . "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O26:H11 str. 11368]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 34 no DBJ BAI33927 . "DNA-binding transcriptional repressor TrpR, tryptophan-binding [Escherichia coli O103:H2 str. 12009]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 35 no EMBL CAP78881 . "Trp operon repressor [Escherichia coli LF82]" . . . . . 94.69 108 98.13 99.07 2.06e-68 . . . . 17047 1 36 no EMBL CAQ34751 . "TrpR transcriptional repressor [Escherichia coli BL21(DE3)]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 37 no EMBL CAQ91905 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia fergusonii ATCC 35469]" . . . . . 92.92 108 99.05 99.05 7.55e-67 . . . . 17047 1 38 no EMBL CAR01357 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli IAI1]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 39 no EMBL CAR06215 . "DNA-binding transcriptional repressor, tryptophan-binding [Escherichia coli S88]" . . . . . 94.69 108 98.13 99.07 2.06e-68 . . . . 17047 1 40 no GB AAA72140 . "trp operon repressor protein (trpR) [Escherichia coli]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 41 no GB AAA97289 . "CG Site No. 68; alternate gene name Rtry [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 42 no GB AAC77346 . "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 43 no GB AAG59573 . "regulator for trp operon and aroH; trp aporepressor [Escherichia coli O157:H7 str. EDL933]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 44 no GB AAN45839 . "regulator for trp operon and aroH; trp aporepressor [Shigella flexneri 2a str. 301]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 45 no REF NP_313378 . "Trp operon repressor [Escherichia coli O157:H7 str. Sakai]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 46 no REF NP_418810 . "transcriptional repressor, tryptophan-binding [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 47 no REF NP_710132 . "Trp operon repressor [Shigella flexneri 2a str. 301]" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 48 no REF WP_000068670 . "MULTISPECIES: Trp operon repressor [Escherichia]" . . . . . 94.69 108 98.13 99.07 2.99e-68 . . . . 17047 1 49 no REF WP_000068671 . "MULTISPECIES: Trp operon repressor [Escherichia]" . . . . . 94.69 108 97.20 98.13 3.56e-67 . . . . 17047 1 50 no SP A1AJW2 . "RecName: Full=Trp operon repressor" . . . . . 94.69 108 98.13 99.07 2.06e-68 . . . . 17047 1 51 no SP A7ZVT5 . "RecName: Full=Trp operon repressor" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 52 no SP A8A8C2 . "RecName: Full=Trp operon repressor" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 53 no SP B1IS26 . "RecName: Full=Trp operon repressor" . . . . . 94.69 108 99.07 99.07 7.99e-69 . . . . 17047 1 54 no SP B1LEK0 . "RecName: Full=Trp operon repressor" . . . . . 93.81 108 97.17 98.11 2.15e-66 . . . . 17047 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Regulation of intracellular L-Trp concentrations by repressing the trp operon even at minimal concentrations' 17047 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 HIS . 17047 1 2 -3 HIS . 17047 1 3 -2 HIS . 17047 1 4 -1 HIS . 17047 1 5 0 HIS . 17047 1 6 1 HIS . 17047 1 7 2 ALA . 17047 1 8 3 GLN . 17047 1 9 4 GLN . 17047 1 10 5 SER . 17047 1 11 6 PRO . 17047 1 12 7 TYR . 17047 1 13 8 SER . 17047 1 14 9 ALA . 17047 1 15 10 ALA . 17047 1 16 11 MET . 17047 1 17 12 ALA . 17047 1 18 13 GLU . 17047 1 19 14 GLN . 17047 1 20 15 ARG . 17047 1 21 16 HIS . 17047 1 22 17 GLN . 17047 1 23 18 GLU . 17047 1 24 19 TRP . 17047 1 25 20 LEU . 17047 1 26 21 ARG . 17047 1 27 22 PHE . 17047 1 28 23 VAL . 17047 1 29 24 ASP . 17047 1 30 25 LEU . 17047 1 31 26 LEU . 17047 1 32 27 LYS . 17047 1 33 28 ASN . 17047 1 34 29 ALA . 17047 1 35 30 TYR . 17047 1 36 31 GLN . 17047 1 37 32 ASN . 17047 1 38 33 ASP . 17047 1 39 34 LEU . 17047 1 40 35 HIS . 17047 1 41 36 LEU . 17047 1 42 37 PRO . 17047 1 43 38 LEU . 17047 1 44 39 LEU . 17047 1 45 40 ASN . 17047 1 46 41 LEU . 17047 1 47 42 MET . 17047 1 48 43 LEU . 17047 1 49 44 THR . 17047 1 50 45 PRO . 17047 1 51 46 ASP . 17047 1 52 47 GLU . 17047 1 53 48 ARG . 17047 1 54 49 GLU . 17047 1 55 50 ALA . 17047 1 56 51 LEU . 17047 1 57 52 GLY . 17047 1 58 53 THR . 17047 1 59 54 ARG . 17047 1 60 55 VAL . 17047 1 61 56 ARG . 17047 1 62 57 ILE . 17047 1 63 58 VAL . 17047 1 64 59 GLU . 17047 1 65 60 GLU . 17047 1 66 61 LEU . 17047 1 67 62 LEU . 17047 1 68 63 ARG . 17047 1 69 64 GLY . 17047 1 70 65 GLU . 17047 1 71 66 MET . 17047 1 72 67 SER . 17047 1 73 68 GLN . 17047 1 74 69 ARG . 17047 1 75 70 GLU . 17047 1 76 71 LEU . 17047 1 77 72 LYS . 17047 1 78 73 ASN . 17047 1 79 74 GLU . 17047 1 80 75 LEU . 17047 1 81 76 GLY . 17047 1 82 77 VAL . 17047 1 83 78 GLY . 17047 1 84 79 ILE . 17047 1 85 80 ALA . 17047 1 86 81 THR . 17047 1 87 82 ILE . 17047 1 88 83 THR . 17047 1 89 84 ARG . 17047 1 90 85 GLY . 17047 1 91 86 SER . 17047 1 92 87 ASN . 17047 1 93 88 SER . 17047 1 94 89 LEU . 17047 1 95 90 LYS . 17047 1 96 91 ALA . 17047 1 97 92 ALA . 17047 1 98 93 PRO . 17047 1 99 94 VAL . 17047 1 100 95 GLU . 17047 1 101 96 LEU . 17047 1 102 97 ARG . 17047 1 103 98 GLN . 17047 1 104 99 TRP . 17047 1 105 100 LEU . 17047 1 106 101 GLU . 17047 1 107 102 GLU . 17047 1 108 103 VAL . 17047 1 109 104 LEU . 17047 1 110 105 LEU . 17047 1 111 106 LYS . 17047 1 112 107 SER . 17047 1 113 108 ASP . 17047 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 . HIS 1 1 17047 1 . HIS 2 2 17047 1 . HIS 3 3 17047 1 . HIS 4 4 17047 1 . HIS 5 5 17047 1 . HIS 6 6 17047 1 . ALA 7 7 17047 1 . GLN 8 8 17047 1 . GLN 9 9 17047 1 . SER 10 10 17047 1 . PRO 11 11 17047 1 . TYR 12 12 17047 1 . SER 13 13 17047 1 . ALA 14 14 17047 1 . ALA 15 15 17047 1 . MET 16 16 17047 1 . ALA 17 17 17047 1 . GLU 18 18 17047 1 . GLN 19 19 17047 1 . ARG 20 20 17047 1 . HIS 21 21 17047 1 . GLN 22 22 17047 1 . GLU 23 23 17047 1 . TRP 24 24 17047 1 . LEU 25 25 17047 1 . ARG 26 26 17047 1 . PHE 27 27 17047 1 . VAL 28 28 17047 1 . ASP 29 29 17047 1 . LEU 30 30 17047 1 . LEU 31 31 17047 1 . LYS 32 32 17047 1 . ASN 33 33 17047 1 . ALA 34 34 17047 1 . TYR 35 35 17047 1 . GLN 36 36 17047 1 . ASN 37 37 17047 1 . ASP 38 38 17047 1 . LEU 39 39 17047 1 . HIS 40 40 17047 1 . LEU 41 41 17047 1 . PRO 42 42 17047 1 . LEU 43 43 17047 1 . LEU 44 44 17047 1 . ASN 45 45 17047 1 . LEU 46 46 17047 1 . MET 47 47 17047 1 . LEU 48 48 17047 1 . THR 49 49 17047 1 . PRO 50 50 17047 1 . ASP 51 51 17047 1 . GLU 52 52 17047 1 . ARG 53 53 17047 1 . GLU 54 54 17047 1 . ALA 55 55 17047 1 . LEU 56 56 17047 1 . GLY 57 57 17047 1 . THR 58 58 17047 1 . ARG 59 59 17047 1 . VAL 60 60 17047 1 . ARG 61 61 17047 1 . ILE 62 62 17047 1 . VAL 63 63 17047 1 . GLU 64 64 17047 1 . GLU 65 65 17047 1 . LEU 66 66 17047 1 . LEU 67 67 17047 1 . ARG 68 68 17047 1 . GLY 69 69 17047 1 . GLU 70 70 17047 1 . MET 71 71 17047 1 . SER 72 72 17047 1 . GLN 73 73 17047 1 . ARG 74 74 17047 1 . GLU 75 75 17047 1 . LEU 76 76 17047 1 . LYS 77 77 17047 1 . ASN 78 78 17047 1 . GLU 79 79 17047 1 . LEU 80 80 17047 1 . GLY 81 81 17047 1 . VAL 82 82 17047 1 . GLY 83 83 17047 1 . ILE 84 84 17047 1 . ALA 85 85 17047 1 . THR 86 86 17047 1 . ILE 87 87 17047 1 . THR 88 88 17047 1 . ARG 89 89 17047 1 . GLY 90 90 17047 1 . SER 91 91 17047 1 . ASN 92 92 17047 1 . SER 93 93 17047 1 . LEU 94 94 17047 1 . LYS 95 95 17047 1 . ALA 96 96 17047 1 . ALA 97 97 17047 1 . PRO 98 98 17047 1 . VAL 99 99 17047 1 . GLU 100 100 17047 1 . LEU 101 101 17047 1 . ARG 102 102 17047 1 . GLN 103 103 17047 1 . TRP 104 104 17047 1 . LEU 105 105 17047 1 . GLU 106 106 17047 1 . GLU 107 107 17047 1 . VAL 108 108 17047 1 . LEU 109 109 17047 1 . LEU 110 110 17047 1 . LYS 111 111 17047 1 . SER 112 112 17047 1 . ASP 113 113 17047 1 stop_ save_ save_entity_TRP _Entity.Sf_category entity _Entity.Sf_framecode entity_TRP _Entity.Entry_ID 17047 _Entity.ID 2 _Entity.BMRB_code TRP _Entity.Name TRYPTOPHAN _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID TRP _Entity.Nonpolymer_comp_label $chem_comp_TRP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 204.225 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TRYPTOPHAN BMRB 17047 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID TRYPTOPHAN BMRB 17047 2 TRP 'Three letter code' 17047 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 1 TRP $chem_comp_TRP 17047 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 TRP C 17047 2 2 1 TRP CA 17047 2 3 1 TRP CB 17047 2 4 1 TRP CD1 17047 2 5 1 TRP CD2 17047 2 6 1 TRP CE2 17047 2 7 1 TRP CE3 17047 2 8 1 TRP CG 17047 2 9 1 TRP CH2 17047 2 10 1 TRP CZ2 17047 2 11 1 TRP CZ3 17047 2 12 1 TRP H 17047 2 13 1 TRP H2 17047 2 14 1 TRP HA 17047 2 15 1 TRP HB2 17047 2 16 1 TRP HB3 17047 2 17 1 TRP HD1 17047 2 18 1 TRP HE1 17047 2 19 1 TRP HE3 17047 2 20 1 TRP HH2 17047 2 21 1 TRP HXT 17047 2 22 1 TRP HZ2 17047 2 23 1 TRP HZ3 17047 2 24 1 TRP N 17047 2 25 1 TRP NE1 17047 2 26 1 TRP O 17047 2 27 1 TRP OXT 17047 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 17047 _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 $TrpR_A77V . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17047 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 17047 _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 $TrpR_A77V . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . . . . . . . . . . . . . . pJPR2 . . . . . . 17047 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TRP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TRP _Chem_comp.Entry_ID 17047 _Chem_comp.ID TRP _Chem_comp.Provenance PDB _Chem_comp.Name TRYPTOPHAN _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TRP _Chem_comp.PDB_code TRP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces LTR _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code TRP _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 _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 . _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 yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _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 . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17047 TRP c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17047 TRP InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 InChI InChI 1.03 17047 TRP N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 17047 TRP N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 17047 TRP O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 17047 TRP QIVBCDIJIAJPQS-VIFPVBQESA-N InChIKey InChI 1.03 17047 TRP 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-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17047 TRP L-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 17047 TRP 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 N N N N . N . . N 0 . . . 1 no no . . . . 74.708 . 60.512 . 32.843 . 1.278 1.121 2.059 1 . 17047 TRP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 74.400 . 61.735 . 32.114 . -0.008 0.417 1.970 2 . 17047 TRP C C C C . C . . N 0 . . . 1 no no . . . . 73.588 . 61.411 . 30.840 . -0.490 0.076 3.357 3 . 17047 TRP O O O O . O . . N 0 . . . 1 no no . . . . 72.939 . 62.292 . 30.277 . 0.308 -0.130 4.240 4 . 17047 TRP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 75.684 . 62.473 . 31.706 . 0.168 -0.868 1.161 5 . 17047 TRP CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 76.675 . 62.727 . 32.832 . 0.650 -0.526 -0.225 6 . 17047 TRP CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 77.753 . 61.964 . 33.157 . 1.928 -0.418 -0.622 7 . 17047 TRP CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 76.646 . 63.805 . 33.777 . -0.186 -0.256 -1.396 8 . 17047 TRP NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 78.403 . 62.494 . 34.247 . 1.978 -0.095 -1.951 9 . 17047 TRP CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 77.741 . 63.625 . 34.650 . 0.701 0.014 -2.454 10 . 17047 TRP CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 75.796 . 64.902 . 33.974 . -1.564 -0.210 -1.615 11 . 17047 TRP CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 78.014 . 64.499 . 35.709 . 0.190 0.314 -3.712 12 . 17047 TRP CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 76.065 . 65.776 . 35.031 . -2.044 0.086 -2.859 13 . 17047 TRP CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 77.168 . 65.565 . 35.884 . -1.173 0.348 -3.907 14 . 17047 TRP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 73.495 . 60.470 . 30.438 . -1.806 0.001 3.610 15 . 17047 TRP H H H H . H . . N 0 . . . 1 no no . . . . 75.244 . 60.725 . 33.684 . 1.921 0.493 2.518 16 . 17047 TRP H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 75.182 . 59.827 . 32.253 . 1.611 1.237 1.113 17 . 17047 TRP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 73.801 . 62.387 . 32.790 . -0.740 1.058 1.479 18 . 17047 TRP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 76.185 . 61.933 . 30.869 . 0.900 -1.509 1.652 19 . 17047 TRP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 75.429 . 63.431 . 31.197 . -0.786 -1.390 1.095 20 . 17047 TRP HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 78.055 . 61.051 . 32.616 . 2.789 -0.564 0.012 21 . 17047 TRP HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 79.240 . 62.110 . 34.685 . 2.791 0.036 -2.462 22 . 17047 TRP HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 74.932 . 65.074 . 33.310 . -2.248 -0.413 -0.804 23 . 17047 TRP HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 78.871 . 64.351 . 36.386 . 0.860 0.521 -4.534 24 . 17047 TRP HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 75.400 . 66.641 . 35.193 . -3.110 0.116 -3.029 25 . 17047 TRP HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 77.376 . 66.257 . 36.716 . -1.567 0.582 -4.885 26 . 17047 TRP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 72.995 . 60.270 . 29.654 . -2.115 -0.217 4.500 27 . 17047 TRP 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 N CA no N 1 . 17047 TRP 2 . SING N H no N 2 . 17047 TRP 3 . SING N H2 no N 3 . 17047 TRP 4 . SING CA C no N 4 . 17047 TRP 5 . SING CA CB no N 5 . 17047 TRP 6 . SING CA HA no N 6 . 17047 TRP 7 . DOUB C O no N 7 . 17047 TRP 8 . SING C OXT no N 8 . 17047 TRP 9 . SING CB CG no N 9 . 17047 TRP 10 . SING CB HB2 no N 10 . 17047 TRP 11 . SING CB HB3 no N 11 . 17047 TRP 12 . DOUB CG CD1 yes N 12 . 17047 TRP 13 . SING CG CD2 yes N 13 . 17047 TRP 14 . SING CD1 NE1 yes N 14 . 17047 TRP 15 . SING CD1 HD1 no N 15 . 17047 TRP 16 . DOUB CD2 CE2 yes N 16 . 17047 TRP 17 . SING CD2 CE3 yes N 17 . 17047 TRP 18 . SING NE1 CE2 yes N 18 . 17047 TRP 19 . SING NE1 HE1 no N 19 . 17047 TRP 20 . SING CE2 CZ2 yes N 20 . 17047 TRP 21 . DOUB CE3 CZ3 yes N 21 . 17047 TRP 22 . SING CE3 HE3 no N 22 . 17047 TRP 23 . DOUB CZ2 CH2 yes N 23 . 17047 TRP 24 . SING CZ2 HZ2 no N 24 . 17047 TRP 25 . SING CZ3 CH2 yes N 25 . 17047 TRP 26 . SING CZ3 HZ3 no N 26 . 17047 TRP 27 . SING CH2 HH2 no N 27 . 17047 TRP 28 . SING OXT HXT no N 28 . 17047 TRP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_CSA _Sample.Sf_category sample _Sample.Sf_framecode sample_CSA _Sample.Entry_ID 17047 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 TrpR '[U-100% 13C; U-100% 15N]' . . 1 $TrpR_A77V . . 1 . . mM . . . . 17047 1 2 L-Tryptophan 'natural abundance' . . 2 $entity_TRP . . 5 . . mM . . . . 17047 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17047 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17047 1 5 PMSF 'natural abundance' . . . . . . 0.1 . . mM . . . . 17047 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17047 1 7 'sodium chloride' 'natural abundance' . . . . . . 500 . . mM . . . . 17047 1 8 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17047 1 9 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17047 1 stop_ save_ save_sample_relax _Sample.Sf_category sample _Sample.Sf_framecode sample_relax _Sample.Entry_ID 17047 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _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 TrpR '[U-100% 13C; U-100% 15N]' . . 1 $TrpR_A77V . . 1 . . mM . . . . 17047 2 2 L-Tryptophan 'natural abundance' . . 2 $entity_TRP . . 5 . . mM . . . . 17047 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17047 2 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17047 2 5 PMSF 'natural abundance' . . . . . . 0.1 . . mM . . . . 17047 2 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 17047 2 7 'sodium chloride' 'natural abundance' . . . . . . 500 . . mM . . . . 17047 2 8 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17047 2 9 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 17047 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17047 _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' 0.001 . M 17047 1 pH 5.7 . pH 17047 1 pressure 1 . atm 17047 1 temperature 318 . K 17047 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17047 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17047 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17047 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17047 _Software.ID 2 _Software.Name NMRDraw _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' . . 17047 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17047 2 processing 17047 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17047 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17047 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17047 3 'data analysis' 17047 3 'peak picking' 17047 3 stop_ save_ save_ModelFree _Software.Sf_category software _Software.Sf_framecode ModelFree _Software.Entry_ID 17047 _Software.ID 4 _Software.Name ModelFree _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Palmer . . 17047 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17047 4 'geometry optimization' 17047 4 refinement 17047 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 17047 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17047 _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 DRX . 600 . . . 17047 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 17047 _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_CSA anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17047 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_CSA anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17047 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_CSA anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17047 1 4 '2D 15N T1' no . . . . . . . . . . 2 $sample_relax anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17047 1 5 '2D 15N T2 interleaved' no . . . . . . . . . . 2 $sample_relax anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17047 1 6 '2D 15N {1H} nOe' no . . . . . . . . . . 2 $sample_relax anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17047 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 17047 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17047 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17047 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17047 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 17047 _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' . . . 17047 1 2 '3D HNCACB' . . . 17047 1 3 '3D CBCA(CO)NH' . . . 17047 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 7 7 ALA CA C 13 54.66 0.03 . 1 . . . . 2 Ala CA . 17047 1 2 . 1 1 7 7 ALA CB C 13 19.20 0.08 . 1 . . . . 2 Ala CB . 17047 1 3 . 1 1 8 8 GLN H H 1 8.28 0.01 . 1 . . . . 3 Gln HN . 17047 1 4 . 1 1 8 8 GLN CA C 13 56.57 0.71 . 1 . . . . 3 Gln CA . 17047 1 5 . 1 1 8 8 GLN CB C 13 29.88 0.13 . 1 . . . . 3 Gln CB . 17047 1 6 . 1 1 8 8 GLN N N 15 119.78 0.01 . 1 . . . . 3 Gln N . 17047 1 7 . 1 1 9 9 GLN H H 1 8.45 0.01 . 1 . . . . 4 Gln HN . 17047 1 8 . 1 1 9 9 GLN CA C 13 56.24 0.18 . 1 . . . . 4 Gln CA . 17047 1 9 . 1 1 9 9 GLN CB C 13 29.97 0.20 . 1 . . . . 4 Gln CB . 17047 1 10 . 1 1 9 9 GLN N N 15 121.98 0.01 . 1 . . . . 4 Gln N . 17047 1 11 . 1 1 10 10 SER H H 1 8.36 0.01 . 1 . . . . 5 Ser HN . 17047 1 12 . 1 1 10 10 SER CA C 13 56.14 0.01 . 1 . . . . 5 Ser CA . 17047 1 13 . 1 1 10 10 SER CB C 13 63.76 0.01 . 1 . . . . 5 Ser CB . 17047 1 14 . 1 1 10 10 SER N N 15 118.08 0.01 . 1 . . . . 5 Ser N . 17047 1 15 . 1 1 11 11 PRO CA C 13 63.93 0.19 . 1 . . . . 6 Pro CA . 17047 1 16 . 1 1 11 11 PRO CB C 13 32.10 0.03 . 1 . . . . 6 Pro CB . 17047 1 17 . 1 1 12 12 TYR H H 1 7.93 0.01 . 1 . . . . 7 Tyr HN . 17047 1 18 . 1 1 12 12 TYR CA C 13 58.17 0.15 . 1 . . . . 7 Tyr CA . 17047 1 19 . 1 1 12 12 TYR CB C 13 38.97 0.21 . 1 . . . . 7 Tyr CB . 17047 1 20 . 1 1 12 12 TYR N N 15 118.98 0.01 . 1 . . . . 7 Tyr N . 17047 1 21 . 1 1 13 13 SER H H 1 7.92 0.01 . 1 . . . . 8 Ser HN . 17047 1 22 . 1 1 13 13 SER CA C 13 58.79 0.20 . 1 . . . . 8 Ser CA . 17047 1 23 . 1 1 13 13 SER CB C 13 64.20 0.18 . 1 . . . . 8 Ser CB . 17047 1 24 . 1 1 13 13 SER N N 15 117.18 0.01 . 1 . . . . 8 Ser N . 17047 1 25 . 1 1 14 14 ALA H H 1 8.33 0.01 . 1 . . . . 9 Ala HN . 17047 1 26 . 1 1 14 14 ALA CA C 13 54.18 0.10 . 1 . . . . 9 Ala CA . 17047 1 27 . 1 1 14 14 ALA CB C 13 19.11 0.13 . 1 . . . . 9 Ala CB . 17047 1 28 . 1 1 14 14 ALA N N 15 126.18 0.01 . 1 . . . . 9 Ala N . 17047 1 29 . 1 1 15 15 ALA H H 1 8.09 0.01 . 1 . . . . 10 Ala HN . 17047 1 30 . 1 1 15 15 ALA CA C 13 54.04 0.13 . 1 . . . . 10 Ala CA . 17047 1 31 . 1 1 15 15 ALA CB C 13 18.94 0.05 . 1 . . . . 10 Ala CB . 17047 1 32 . 1 1 15 15 ALA N N 15 121.38 0.01 . 1 . . . . 10 Ala N . 17047 1 33 . 1 1 16 16 MET H H 1 7.99 0.01 . 1 . . . . 11 Met HN . 17047 1 34 . 1 1 16 16 MET CA C 13 56.92 0.17 . 1 . . . . 11 Met CA . 17047 1 35 . 1 1 16 16 MET CB C 13 32.79 0.06 . 1 . . . . 11 Met CB . 17047 1 36 . 1 1 16 16 MET N N 15 118.28 0.01 . 1 . . . . 11 Met N . 17047 1 37 . 1 1 17 17 ALA H H 1 8.11 0.01 . 1 . . . . 12 Ala HN . 17047 1 38 . 1 1 17 17 ALA CA C 13 54.66 0.18 . 1 . . . . 12 Ala CA . 17047 1 39 . 1 1 17 17 ALA CB C 13 18.94 0.01 . 1 . . . . 12 Ala CB . 17047 1 40 . 1 1 17 17 ALA N N 15 122.98 0.01 . 1 . . . . 12 Ala N . 17047 1 41 . 1 1 18 18 GLU H H 1 8.19 0.01 . 1 . . . . 13 Glu HN . 17047 1 42 . 1 1 18 18 GLU CA C 13 52.84 11.50 . 1 . . . . 13 Glu CA . 17047 1 43 . 1 1 18 18 GLU CB C 13 29.66 0.06 . 1 . . . . 13 Glu CB . 17047 1 44 . 1 1 18 18 GLU N N 15 119.18 0.03 . 1 . . . . 13 Glu N . 17047 1 45 . 1 1 19 19 GLN H H 1 8.19 0.01 . 1 . . . . 14 Gln HN . 17047 1 46 . 1 1 19 19 GLN CA C 13 59.06 0.06 . 1 . . . . 14 Gln CA . 17047 1 47 . 1 1 19 19 GLN CB C 13 28.76 0.01 . 1 . . . . 14 Gln CB . 17047 1 48 . 1 1 19 19 GLN N N 15 120.68 0.01 . 1 . . . . 14 Gln N . 17047 1 49 . 1 1 20 20 ARG H H 1 8.37 0.01 . 1 . . . . 15 Arg HN . 17047 1 50 . 1 1 20 20 ARG CA C 13 59.46 0.65 . 1 . . . . 15 Arg CA . 17047 1 51 . 1 1 20 20 ARG CB C 13 31.59 0.94 . 1 . . . . 15 Arg CB . 17047 1 52 . 1 1 20 20 ARG N N 15 117.88 0.01 . 1 . . . . 15 Arg N . 17047 1 53 . 1 1 21 21 HIS H H 1 7.68 0.01 . 1 . . . . 16 His HN . 17047 1 54 . 1 1 21 21 HIS CA C 13 56.17 0.36 . 1 . . . . 16 His CA . 17047 1 55 . 1 1 21 21 HIS CB C 13 32.18 4.66 . 1 . . . . 16 His CB . 17047 1 56 . 1 1 21 21 HIS N N 15 117.28 0.03 . 1 . . . . 16 His N . 17047 1 57 . 1 1 22 22 GLN H H 1 8.37 0.01 . 1 . . . . 17 Gln HN . 17047 1 58 . 1 1 22 22 GLN CA C 13 58.93 0.21 . 1 . . . . 17 Gln CA . 17047 1 59 . 1 1 22 22 GLN CB C 13 29.35 0.65 . 1 . . . . 17 Gln CB . 17047 1 60 . 1 1 22 22 GLN N N 15 118.18 0.01 . 1 . . . . 17 Gln N . 17047 1 61 . 1 1 23 23 GLU H H 1 8.48 0.01 . 1 . . . . 18 Glu HN . 17047 1 62 . 1 1 23 23 GLU CA C 13 59.55 0.31 . 1 . . . . 18 Glu CA . 17047 1 63 . 1 1 23 23 GLU CB C 13 29.42 0.43 . 1 . . . . 18 Glu CB . 17047 1 64 . 1 1 23 23 GLU N N 15 120.18 0.01 . 1 . . . . 18 Glu N . 17047 1 65 . 1 1 24 24 TRP H H 1 8.13 0.01 . 1 . . . . 19 Trp HN . 17047 1 66 . 1 1 24 24 TRP CA C 13 59.51 0.01 . 1 . . . . 19 Trp CA . 17047 1 67 . 1 1 24 24 TRP CB C 13 29.31 0.01 . 1 . . . . 19 Trp CB . 17047 1 68 . 1 1 24 24 TRP N N 15 122.18 0.01 . 1 . . . . 19 Trp N . 17047 1 69 . 1 1 25 25 LEU CA C 13 57.72 0.04 . 1 . . . . 20 Leu CA . 17047 1 70 . 1 1 25 25 LEU CB C 13 40.97 0.01 . 1 . . . . 20 Leu CB . 17047 1 71 . 1 1 26 26 ARG H H 1 7.95 0.01 . 1 . . . . 21 Arg HN . 17047 1 72 . 1 1 26 26 ARG CA C 13 59.95 0.27 . 1 . . . . 21 Arg CA . 17047 1 73 . 1 1 26 26 ARG CB C 13 30.21 0.12 . 1 . . . . 21 Arg CB . 17047 1 74 . 1 1 26 26 ARG N N 15 119.68 0.01 . 1 . . . . 21 Arg N . 17047 1 75 . 1 1 27 27 PHE H H 1 7.81 0.01 . 1 . . . . 22 Phe HN . 17047 1 76 . 1 1 27 27 PHE CA C 13 62.38 0.17 . 1 . . . . 22 Phe CA . 17047 1 77 . 1 1 27 27 PHE CB C 13 37.71 0.16 . 1 . . . . 22 Phe CB . 17047 1 78 . 1 1 27 27 PHE N N 15 120.18 0.01 . 1 . . . . 22 Phe N . 17047 1 79 . 1 1 28 28 VAL H H 1 7.81 0.01 . 1 . . . . 23 Val HN . 17047 1 80 . 1 1 28 28 VAL CA C 13 67.00 0.11 . 1 . . . . 23 Val CA . 17047 1 81 . 1 1 28 28 VAL CB C 13 31.41 0.17 . 1 . . . . 23 Val CB . 17047 1 82 . 1 1 28 28 VAL N N 15 119.28 0.01 . 1 . . . . 23 Val N . 17047 1 83 . 1 1 29 29 ASP H H 1 8.06 0.01 . 1 . . . . 24 Asp HN . 17047 1 84 . 1 1 29 29 ASP CA C 13 57.54 0.18 . 1 . . . . 24 Asp CA . 17047 1 85 . 1 1 29 29 ASP CB C 13 41.87 0.22 . 1 . . . . 24 Asp CB . 17047 1 86 . 1 1 29 29 ASP N N 15 121.28 0.01 . 1 . . . . 24 Asp N . 17047 1 87 . 1 1 30 30 LEU H H 1 8.15 0.01 . 1 . . . . 25 Leu HN . 17047 1 88 . 1 1 30 30 LEU CA C 13 57.99 0.01 . 1 . . . . 25 Leu CA . 17047 1 89 . 1 1 30 30 LEU CB C 13 42.75 0.01 . 1 . . . . 25 Leu CB . 17047 1 90 . 1 1 30 30 LEU N N 15 123.98 0.01 . 1 . . . . 25 Leu N . 17047 1 91 . 1 1 31 31 LEU H H 1 8.22 0.01 . 1 . . . . 26 Leu HN . 17047 1 92 . 1 1 31 31 LEU CA C 13 57.61 0.10 . 1 . . . . 26 Leu CA . 17047 1 93 . 1 1 31 31 LEU CB C 13 40.79 0.09 . 1 . . . . 26 Leu CB . 17047 1 94 . 1 1 31 31 LEU N N 15 119.28 0.01 . 1 . . . . 26 Leu N . 17047 1 95 . 1 1 32 32 LYS H H 1 7.53 0.01 . 1 . . . . 27 Lys HN . 17047 1 96 . 1 1 32 32 LYS CA C 13 60.30 0.29 . 1 . . . . 27 Lys CA . 17047 1 97 . 1 1 32 32 LYS CB C 13 32.63 0.15 . 1 . . . . 27 Lys CB . 17047 1 98 . 1 1 32 32 LYS N N 15 120.68 0.01 . 1 . . . . 27 Lys N . 17047 1 99 . 1 1 33 33 ASN H H 1 7.74 0.01 . 1 . . . . 28 Asn HN . 17047 1 100 . 1 1 33 33 ASN CA C 13 56.09 0.22 . 1 . . . . 28 Asn CA . 17047 1 101 . 1 1 33 33 ASN CB C 13 39.20 0.09 . 1 . . . . 28 Asn CB . 17047 1 102 . 1 1 33 33 ASN N N 15 116.58 0.01 . 1 . . . . 28 Asn N . 17047 1 103 . 1 1 34 34 ALA H H 1 8.94 0.01 . 1 . . . . 29 Ala HN . 17047 1 104 . 1 1 34 34 ALA CA C 13 55.90 0.19 . 1 . . . . 29 Ala CA . 17047 1 105 . 1 1 34 34 ALA CB C 13 18.02 0.13 . 1 . . . . 29 Ala CB . 17047 1 106 . 1 1 34 34 ALA N N 15 126.08 0.01 . 1 . . . . 29 Ala N . 17047 1 107 . 1 1 35 35 TYR H H 1 8.45 0.01 . 1 . . . . 30 Tyr HN . 17047 1 108 . 1 1 35 35 TYR CA C 13 62.01 0.21 . 1 . . . . 30 Tyr CA . 17047 1 109 . 1 1 35 35 TYR CB C 13 38.40 0.19 . 1 . . . . 30 Tyr CB . 17047 1 110 . 1 1 35 35 TYR N N 15 119.18 0.01 . 1 . . . . 30 Tyr N . 17047 1 111 . 1 1 36 36 GLN H H 1 7.43 0.01 . 1 . . . . 31 Gln HN . 17047 1 112 . 1 1 36 36 GLN CA C 13 58.29 0.19 . 1 . . . . 31 Gln CA . 17047 1 113 . 1 1 36 36 GLN CB C 13 28.77 0.14 . 1 . . . . 31 Gln CB . 17047 1 114 . 1 1 36 36 GLN N N 15 116.98 0.01 . 1 . . . . 31 Gln N . 17047 1 115 . 1 1 37 37 ASN H H 1 7.36 0.01 . 1 . . . . 32 Asn HN . 17047 1 116 . 1 1 37 37 ASN CA C 13 53.42 0.17 . 1 . . . . 32 Asn CA . 17047 1 117 . 1 1 37 37 ASN CB C 13 40.67 0.20 . 1 . . . . 32 Asn CB . 17047 1 118 . 1 1 37 37 ASN N N 15 115.48 0.01 . 1 . . . . 32 Asn N . 17047 1 119 . 1 1 38 38 ASP H H 1 7.94 0.01 . 1 . . . . 33 Asp HN . 17047 1 120 . 1 1 38 38 ASP CA C 13 56.43 0.31 . 1 . . . . 33 Asp CA . 17047 1 121 . 1 1 38 38 ASP CB C 13 39.92 0.40 . 1 . . . . 33 Asp CB . 17047 1 122 . 1 1 38 38 ASP N N 15 116.98 0.01 . 1 . . . . 33 Asp N . 17047 1 123 . 1 1 39 39 LEU H H 1 8.43 0.27 . 1 . . . . 34 Leu HN . 17047 1 124 . 1 1 39 39 LEU CA C 13 53.82 0.11 . 1 . . . . 34 Leu CA . 17047 1 125 . 1 1 39 39 LEU CB C 13 40.65 5.94 . 1 . . . . 34 Leu CB . 17047 1 126 . 1 1 39 39 LEU N N 15 118.08 1.13 . 1 . . . . 34 Leu N . 17047 1 127 . 1 1 40 40 HIS H H 1 9.09 0.01 . 1 . . . . 35 His HN . 17047 1 128 . 1 1 40 40 HIS CA C 13 59.85 0.15 . 1 . . . . 35 His CA . 17047 1 129 . 1 1 40 40 HIS CB C 13 39.17 14.64 . 1 . . . . 35 His CB . 17047 1 130 . 1 1 40 40 HIS N N 15 120.88 0.01 . 1 . . . . 35 His N . 17047 1 131 . 1 1 41 41 LEU H H 1 7.47 0.01 . 1 . . . . 36 Leu HN . 17047 1 132 . 1 1 41 41 LEU CA C 13 59.70 0.01 . 1 . . . . 36 Leu CA . 17047 1 133 . 1 1 41 41 LEU CB C 13 37.67 0.01 . 1 . . . . 36 Leu CB . 17047 1 134 . 1 1 41 41 LEU N N 15 119.38 0.01 . 1 . . . . 36 Leu N . 17047 1 135 . 1 1 42 42 PRO CA C 13 65.74 0.15 . 1 . . . . 37 Pro CA . 17047 1 136 . 1 1 42 42 PRO CB C 13 31.36 0.12 . 1 . . . . 37 Pro CB . 17047 1 137 . 1 1 43 43 LEU H H 1 8.03 0.01 . 1 . . . . 38 Leu HN . 17047 1 138 . 1 1 43 43 LEU CA C 13 58.86 0.19 . 1 . . . . 38 Leu CA . 17047 1 139 . 1 1 43 43 LEU CB C 13 41.76 0.21 . 1 . . . . 38 Leu CB . 17047 1 140 . 1 1 43 43 LEU N N 15 119.68 0.01 . 1 . . . . 38 Leu N . 17047 1 141 . 1 1 44 44 LEU H H 1 8.92 0.01 . 1 . . . . 39 Leu HN . 17047 1 142 . 1 1 44 44 LEU CA C 13 58.64 0.21 . 1 . . . . 39 Leu CA . 17047 1 143 . 1 1 44 44 LEU CB C 13 41.95 0.14 . 1 . . . . 39 Leu CB . 17047 1 144 . 1 1 44 44 LEU N N 15 120.78 0.01 . 1 . . . . 39 Leu N . 17047 1 145 . 1 1 45 45 ASN H H 1 8.21 0.01 . 1 . . . . 40 Asn HN . 17047 1 146 . 1 1 45 45 ASN CA C 13 55.26 0.18 . 1 . . . . 40 Asn CA . 17047 1 147 . 1 1 45 45 ASN CB C 13 38.13 0.05 . 1 . . . . 40 Asn CB . 17047 1 148 . 1 1 45 45 ASN N N 15 117.98 0.01 . 1 . . . . 40 Asn N . 17047 1 149 . 1 1 46 46 LEU H H 1 7.77 0.01 . 1 . . . . 41 Leu HN . 17047 1 150 . 1 1 46 46 LEU CA C 13 58.63 0.14 . 1 . . . . 41 Leu CA . 17047 1 151 . 1 1 46 46 LEU CB C 13 39.86 4.37 . 1 . . . . 41 Leu CB . 17047 1 152 . 1 1 46 46 LEU N N 15 118.98 0.01 . 1 . . . . 41 Leu N . 17047 1 153 . 1 1 47 47 MET H H 1 8.70 0.01 . 1 . . . . 42 Met HN . 17047 1 154 . 1 1 47 47 MET CA C 13 56.48 0.20 . 1 . . . . 42 Met CA . 17047 1 155 . 1 1 47 47 MET CB C 13 32.65 0.01 . 1 . . . . 42 Met CB . 17047 1 156 . 1 1 47 47 MET N N 15 114.38 0.01 . 1 . . . . 42 Met N . 17047 1 157 . 1 1 48 48 LEU H H 1 7.64 0.01 . 1 . . . . 43 Leu HN . 17047 1 158 . 1 1 48 48 LEU CA C 13 54.04 0.01 . 1 . . . . 43 Leu CA . 17047 1 159 . 1 1 48 48 LEU CB C 13 44.70 0.01 . 1 . . . . 43 Leu CB . 17047 1 160 . 1 1 48 48 LEU N N 15 115.68 0.01 . 1 . . . . 43 Leu N . 17047 1 161 . 1 1 50 50 PRO CA C 13 65.97 0.35 . 1 . . . . 45 Pro CA . 17047 1 162 . 1 1 50 50 PRO CB C 13 32.04 0.05 . 1 . . . . 45 Pro CB . 17047 1 163 . 1 1 51 51 ASP H H 1 7.99 0.01 . 1 . . . . 46 Asp HN . 17047 1 164 . 1 1 51 51 ASP CA C 13 56.75 0.22 . 1 . . . . 46 Asp CA . 17047 1 165 . 1 1 51 51 ASP CB C 13 40.48 0.16 . 1 . . . . 46 Asp CB . 17047 1 166 . 1 1 51 51 ASP N N 15 114.58 0.01 . 1 . . . . 46 Asp N . 17047 1 167 . 1 1 52 52 GLU H H 1 7.82 0.01 . 1 . . . . 47 Glu HN . 17047 1 168 . 1 1 52 52 GLU CA C 13 59.04 0.12 . 1 . . . . 47 Glu CA . 17047 1 169 . 1 1 52 52 GLU CB C 13 30.01 0.05 . 1 . . . . 47 Glu CB . 17047 1 170 . 1 1 52 52 GLU N N 15 122.68 0.01 . 1 . . . . 47 Glu N . 17047 1 171 . 1 1 53 53 ARG H H 1 7.60 0.01 . 1 . . . . 48 Arg HN . 17047 1 172 . 1 1 53 53 ARG CA C 13 60.80 0.12 . 1 . . . . 48 Arg CA . 17047 1 173 . 1 1 53 53 ARG CB C 13 30.49 0.06 . 1 . . . . 48 Arg CB . 17047 1 174 . 1 1 53 53 ARG N N 15 117.28 0.01 . 1 . . . . 48 Arg N . 17047 1 175 . 1 1 54 54 GLU H H 1 7.72 0.01 . 1 . . . . 49 Glu HN . 17047 1 176 . 1 1 54 54 GLU CA C 13 59.59 0.20 . 1 . . . . 49 Glu CA . 17047 1 177 . 1 1 54 54 GLU CB C 13 26.63 5.28 . 1 . . . . 49 Glu CB . 17047 1 178 . 1 1 54 54 GLU N N 15 117.28 0.01 . 1 . . . . 49 Glu N . 17047 1 179 . 1 1 55 55 ALA H H 1 8.06 0.01 . 1 . . . . 50 Ala HN . 17047 1 180 . 1 1 55 55 ALA CA C 13 55.34 0.04 . 1 . . . . 50 Ala CA . 17047 1 181 . 1 1 55 55 ALA CB C 13 17.81 0.06 . 1 . . . . 50 Ala CB . 17047 1 182 . 1 1 55 55 ALA N N 15 121.98 0.01 . 1 . . . . 50 Ala N . 17047 1 183 . 1 1 56 56 LEU H H 1 8.11 0.01 . 1 . . . . 51 Leu HN . 17047 1 184 . 1 1 56 56 LEU CA C 13 58.80 0.01 . 1 . . . . 51 Leu CA . 17047 1 185 . 1 1 56 56 LEU CB C 13 41.06 0.01 . 1 . . . . 51 Leu CB . 17047 1 186 . 1 1 56 56 LEU N N 15 118.68 0.01 . 1 . . . . 51 Leu N . 17047 1 187 . 1 1 57 57 GLY H H 1 8.04 0.01 . 1 . . . . 52 Gly HN . 17047 1 188 . 1 1 57 57 GLY N N 15 133.98 0.01 . 1 . . . . 52 Gly N . 17047 1 189 . 1 1 59 59 ARG H H 1 8.68 0.01 . 1 . . . . 54 Arg HN . 17047 1 190 . 1 1 59 59 ARG CA C 13 60.94 0.12 . 1 . . . . 54 Arg CA . 17047 1 191 . 1 1 59 59 ARG CB C 13 30.75 0.17 . 1 . . . . 54 Arg CB . 17047 1 192 . 1 1 59 59 ARG N N 15 121.68 0.01 . 1 . . . . 54 Arg N . 17047 1 193 . 1 1 60 60 VAL H H 1 7.80 0.01 . 1 . . . . 55 Val HN . 17047 1 194 . 1 1 60 60 VAL CA C 13 67.50 0.23 . 1 . . . . 55 Val CA . 17047 1 195 . 1 1 60 60 VAL CB C 13 31.86 0.20 . 1 . . . . 55 Val CB . 17047 1 196 . 1 1 60 60 VAL N N 15 117.98 0.03 . 1 . . . . 55 Val N . 17047 1 197 . 1 1 61 61 ARG H H 1 7.17 0.01 . 1 . . . . 56 Arg HN . 17047 1 198 . 1 1 61 61 ARG CA C 13 58.33 0.01 . 1 . . . . 56 Arg CA . 17047 1 199 . 1 1 61 61 ARG CB C 13 28.87 0.01 . 1 . . . . 56 Arg CB . 17047 1 200 . 1 1 61 61 ARG N N 15 118.78 0.01 . 1 . . . . 56 Arg N . 17047 1 201 . 1 1 63 63 VAL H H 1 8.47 0.01 . 1 . . . . 58 Val HN . 17047 1 202 . 1 1 63 63 VAL CA C 13 68.19 0.27 . 1 . . . . 58 Val CA . 17047 1 203 . 1 1 63 63 VAL CB C 13 31.89 0.07 . 1 . . . . 58 Val CB . 17047 1 204 . 1 1 63 63 VAL N N 15 118.58 0.01 . 1 . . . . 58 Val N . 17047 1 205 . 1 1 64 64 GLU H H 1 8.77 0.01 . 1 . . . . 59 Glu HN . 17047 1 206 . 1 1 64 64 GLU CA C 13 60.62 0.19 . 1 . . . . 59 Glu CA . 17047 1 207 . 1 1 64 64 GLU CB C 13 30.24 0.12 . 1 . . . . 59 Glu CB . 17047 1 208 . 1 1 64 64 GLU N N 15 118.88 0.01 . 1 . . . . 59 Glu N . 17047 1 209 . 1 1 65 65 GLU H H 1 8.30 0.01 . 1 . . . . 60 Glu HN . 17047 1 210 . 1 1 65 65 GLU CA C 13 57.83 0.28 . 1 . . . . 60 Glu CA . 17047 1 211 . 1 1 65 65 GLU CB C 13 29.47 0.23 . 1 . . . . 60 Glu CB . 17047 1 212 . 1 1 65 65 GLU N N 15 114.78 0.01 . 1 . . . . 60 Glu N . 17047 1 213 . 1 1 66 66 LEU H H 1 9.07 0.01 . 1 . . . . 61 Leu HN . 17047 1 214 . 1 1 66 66 LEU CA C 13 58.19 0.25 . 1 . . . . 61 Leu CA . 17047 1 215 . 1 1 66 66 LEU CB C 13 42.25 0.62 . 1 . . . . 61 Leu CB . 17047 1 216 . 1 1 66 66 LEU N N 15 124.48 0.01 . 1 . . . . 61 Leu N . 17047 1 217 . 1 1 67 67 LEU H H 1 8.26 0.01 . 1 . . . . 62 Leu HN . 17047 1 218 . 1 1 67 67 LEU CA C 13 53.91 6.47 . 1 . . . . 62 Leu CA . 17047 1 219 . 1 1 67 67 LEU CB C 13 42.55 0.02 . 1 . . . . 62 Leu CB . 17047 1 220 . 1 1 67 67 LEU N N 15 119.18 0.01 . 1 . . . . 62 Leu N . 17047 1 221 . 1 1 68 68 ARG H H 1 8.37 0.01 . 1 . . . . 63 Arg HN . 17047 1 222 . 1 1 68 68 ARG CA C 13 59.48 0.01 . 1 . . . . 63 Arg CA . 17047 1 223 . 1 1 68 68 ARG CB C 13 30.65 0.01 . 1 . . . . 63 Arg CB . 17047 1 224 . 1 1 68 68 ARG N N 15 119.48 0.01 . 1 . . . . 63 Arg N . 17047 1 225 . 1 1 69 69 GLY H H 1 7.64 0.01 . 1 . . . . 64 Gly HN . 17047 1 226 . 1 1 69 69 GLY CA C 13 45.02 0.07 . 1 . . . . 64 Gly CA . 17047 1 227 . 1 1 69 69 GLY N N 15 132.18 0.01 . 1 . . . . 64 Gly N . 17047 1 228 . 1 1 70 70 GLU H H 1 8.61 0.01 . 1 . . . . 65 Glu HN . 17047 1 229 . 1 1 70 70 GLU CA C 13 57.75 0.15 . 1 . . . . 65 Glu CA . 17047 1 230 . 1 1 70 70 GLU CB C 13 31.68 0.13 . 1 . . . . 65 Glu CB . 17047 1 231 . 1 1 70 70 GLU N N 15 120.98 0.01 . 1 . . . . 65 Glu N . 17047 1 232 . 1 1 71 71 MET H H 1 8.67 0.01 . 1 . . . . 66 Met HN . 17047 1 233 . 1 1 71 71 MET CA C 13 56.28 0.22 . 1 . . . . 66 Met CA . 17047 1 234 . 1 1 71 71 MET CB C 13 35.67 0.15 . 1 . . . . 66 Met CB . 17047 1 235 . 1 1 71 71 MET N N 15 118.88 0.01 . 1 . . . . 66 Met N . 17047 1 236 . 1 1 72 72 SER H H 1 8.82 0.01 . 1 . . . . 67 Ser HN . 17047 1 237 . 1 1 72 72 SER CA C 13 57.45 0.06 . 1 . . . . 67 Ser CA . 17047 1 238 . 1 1 72 72 SER CB C 13 65.24 0.18 . 1 . . . . 67 Ser CB . 17047 1 239 . 1 1 72 72 SER N N 15 118.58 0.01 . 1 . . . . 67 Ser N . 17047 1 240 . 1 1 73 73 GLN CA C 13 60.83 0.01 . 1 . . . . 68 Gln CA . 17047 1 241 . 1 1 73 73 GLN CB C 13 28.48 0.01 . 1 . . . . 68 Gln CB . 17047 1 242 . 1 1 73 73 GLN N N 15 120.18 0.01 . 1 . . . . 68 Gln N . 17047 1 243 . 1 1 74 74 ARG CA C 13 59.73 0.12 . 1 . . . . 69 Arg CA . 17047 1 244 . 1 1 74 74 ARG CB C 13 30.54 0.04 . 1 . . . . 69 Arg CB . 17047 1 245 . 1 1 75 75 GLU H H 1 7.62 0.01 . 1 . . . . 70 Glu HN . 17047 1 246 . 1 1 75 75 GLU CA C 13 59.45 0.04 . 1 . . . . 70 Glu CA . 17047 1 247 . 1 1 75 75 GLU CB C 13 30.42 0.13 . 1 . . . . 70 Glu CB . 17047 1 248 . 1 1 75 75 GLU N N 15 119.28 0.01 . 1 . . . . 70 Glu N . 17047 1 249 . 1 1 76 76 LEU H H 1 8.45 0.01 . 1 . . . . 71 Leu HN . 17047 1 250 . 1 1 76 76 LEU CA C 13 58.19 0.01 . 1 . . . . 71 Leu CA . 17047 1 251 . 1 1 76 76 LEU CB C 13 42.65 0.01 . 1 . . . . 71 Leu CB . 17047 1 252 . 1 1 76 76 LEU N N 15 121.28 0.01 . 1 . . . . 71 Leu N . 17047 1 253 . 1 1 78 78 ASN CA C 13 55.78 0.11 . 1 . . . . 73 Asn CA . 17047 1 254 . 1 1 78 78 ASN CB C 13 38.93 0.17 . 1 . . . . 73 Asn CB . 17047 1 255 . 1 1 79 79 GLU H H 1 8.49 0.01 . 1 . . . . 74 Glu HN . 17047 1 256 . 1 1 79 79 GLU CA C 13 58.93 0.16 . 1 . . . . 74 Glu CA . 17047 1 257 . 1 1 79 79 GLU CB C 13 30.16 0.11 . 1 . . . . 74 Glu CB . 17047 1 258 . 1 1 79 79 GLU N N 15 119.78 0.01 . 1 . . . . 74 Glu N . 17047 1 259 . 1 1 80 80 LEU H H 1 8.07 0.01 . 1 . . . . 75 Leu HN . 17047 1 260 . 1 1 80 80 LEU CA C 13 55.12 0.16 . 1 . . . . 75 Leu CA . 17047 1 261 . 1 1 80 80 LEU CB C 13 43.75 0.22 . 1 . . . . 75 Leu CB . 17047 1 262 . 1 1 80 80 LEU N N 15 113.88 0.01 . 1 . . . . 75 Leu N . 17047 1 263 . 1 1 81 81 GLY H H 1 7.94 0.01 . 1 . . . . 76 Gly HN . 17047 1 264 . 1 1 81 81 GLY CA C 13 47.42 0.13 . 1 . . . . 76 Gly CA . 17047 1 265 . 1 1 81 81 GLY N N 15 108.48 0.01 . 1 . . . . 76 Gly N . 17047 1 266 . 1 1 82 82 VAL H H 1 7.08 0.01 . 1 . . . . 77 Val HN . 17047 1 267 . 1 1 82 82 VAL CA C 13 58.60 0.30 . 1 . . . . 77 Val CA . 17047 1 268 . 1 1 82 82 VAL CB C 13 34.92 0.26 . 1 . . . . 77 Val CB . 17047 1 269 . 1 1 82 82 VAL N N 15 109.68 0.01 . 1 . . . . 77 Val N . 17047 1 270 . 1 1 83 83 GLY H H 1 8.28 0.01 . 1 . . . . 78 Gly HN . 17047 1 271 . 1 1 83 83 GLY CA C 13 44.90 0.01 . 1 . . . . 78 Gly CA . 17047 1 272 . 1 1 83 83 GLY N N 15 105.98 0.04 . 1 . . . . 78 Gly N . 17047 1 273 . 1 1 89 89 ARG H H 1 7.81 0.01 . 1 . . . . 84 Arg HN . 17047 1 274 . 1 1 89 89 ARG CA C 13 59.75 0.01 . 1 . . . . 84 Arg CA . 17047 1 275 . 1 1 89 89 ARG CB C 13 29.41 0.01 . 1 . . . . 84 Arg CB . 17047 1 276 . 1 1 89 89 ARG N N 15 121.68 0.01 . 1 . . . . 84 Arg N . 17047 1 277 . 1 1 90 90 GLY H H 1 7.50 0.01 . 1 . . . . 85 Gly HN . 17047 1 278 . 1 1 90 90 GLY CA C 13 47.46 0.17 . 1 . . . . 85 Gly CA . 17047 1 279 . 1 1 90 90 GLY N N 15 109.18 0.01 . 1 . . . . 85 Gly N . 17047 1 280 . 1 1 91 91 SER H H 1 8.32 0.01 . 1 . . . . 86 Ser HN . 17047 1 281 . 1 1 91 91 SER CA C 13 61.66 0.01 . 1 . . . . 86 Ser CA . 17047 1 282 . 1 1 91 91 SER CB C 13 63.03 0.01 . 1 . . . . 86 Ser CB . 17047 1 283 . 1 1 91 91 SER N N 15 116.18 0.01 . 1 . . . . 86 Ser N . 17047 1 284 . 1 1 93 93 SER CB C 13 62.75 0.11 . 1 . . . . 88 Ser CB . 17047 1 285 . 1 1 94 94 LEU H H 1 8.34 0.01 . 1 . . . . 89 Leu HN . 17047 1 286 . 1 1 94 94 LEU CA C 13 58.21 0.12 . 1 . . . . 89 Leu CA . 17047 1 287 . 1 1 94 94 LEU CB C 13 42.62 0.12 . 1 . . . . 89 Leu CB . 17047 1 288 . 1 1 94 94 LEU N N 15 123.78 0.01 . 1 . . . . 89 Leu N . 17047 1 289 . 1 1 95 95 LYS H H 1 7.82 0.01 . 1 . . . . 90 Lys HN . 17047 1 290 . 1 1 95 95 LYS CA C 13 59.41 0.13 . 1 . . . . 90 Lys CA . 17047 1 291 . 1 1 95 95 LYS CB C 13 32.55 0.01 . 1 . . . . 90 Lys CB . 17047 1 292 . 1 1 95 95 LYS N N 15 117.98 0.01 . 1 . . . . 90 Lys N . 17047 1 293 . 1 1 96 96 ALA H H 1 7.12 0.01 . 1 . . . . 91 Ala HN . 17047 1 294 . 1 1 96 96 ALA CA C 13 52.05 0.11 . 1 . . . . 91 Ala CA . 17047 1 295 . 1 1 96 96 ALA CB C 13 19.68 0.20 . 1 . . . . 91 Ala CB . 17047 1 296 . 1 1 96 96 ALA N N 15 118.18 0.01 . 1 . . . . 91 Ala N . 17047 1 297 . 1 1 97 97 ALA H H 1 7.34 0.01 . 1 . . . . 92 Ala HN . 17047 1 298 . 1 1 97 97 ALA CA C 13 50.66 0.01 . 1 . . . . 92 Ala CA . 17047 1 299 . 1 1 97 97 ALA CB C 13 17.78 0.01 . 1 . . . . 92 Ala CB . 17047 1 300 . 1 1 97 97 ALA N N 15 123.08 0.01 . 1 . . . . 92 Ala N . 17047 1 301 . 1 1 98 98 PRO CA C 13 63.03 0.20 . 1 . . . . 93 Pro CA . 17047 1 302 . 1 1 98 98 PRO CB C 13 32.30 0.16 . 1 . . . . 93 Pro CB . 17047 1 303 . 1 1 99 99 VAL H H 1 8.83 0.01 . 1 . . . . 94 Val HN . 17047 1 304 . 1 1 99 99 VAL CA C 13 66.62 0.12 . 1 . . . . 94 Val CA . 17047 1 305 . 1 1 99 99 VAL CB C 13 31.24 1.47 . 1 . . . . 94 Val CB . 17047 1 306 . 1 1 99 99 VAL N N 15 124.98 0.01 . 1 . . . . 94 Val N . 17047 1 307 . 1 1 100 100 GLU H H 1 9.70 0.01 . 1 . . . . 95 Glu HN . 17047 1 308 . 1 1 100 100 GLU CA C 13 60.20 0.16 . 1 . . . . 95 Glu CA . 17047 1 309 . 1 1 100 100 GLU CB C 13 28.86 0.14 . 1 . . . . 95 Glu CB . 17047 1 310 . 1 1 100 100 GLU N N 15 118.88 0.01 . 1 . . . . 95 Glu N . 17047 1 311 . 1 1 101 101 LEU H H 1 7.29 0.01 . 1 . . . . 96 Leu HN . 17047 1 312 . 1 1 101 101 LEU CA C 13 57.50 0.01 . 1 . . . . 96 Leu CA . 17047 1 313 . 1 1 101 101 LEU CB C 13 42.26 0.01 . 1 . . . . 96 Leu CB . 17047 1 314 . 1 1 101 101 LEU N N 15 117.18 0.01 . 1 . . . . 96 Leu N . 17047 1 315 . 1 1 102 102 ARG H H 1 8.00 0.01 . 1 . . . . 97 Arg HN . 17047 1 316 . 1 1 102 102 ARG CA C 13 61.60 0.14 . 1 . . . . 97 Arg CA . 17047 1 317 . 1 1 102 102 ARG CB C 13 30.37 0.13 . 1 . . . . 97 Arg CB . 17047 1 318 . 1 1 102 102 ARG N N 15 119.38 0.01 . 1 . . . . 97 Arg N . 17047 1 319 . 1 1 103 103 GLN H H 1 8.74 0.01 . 1 . . . . 98 Gln HN . 17047 1 320 . 1 1 103 103 GLN CA C 13 59.29 0.08 . 1 . . . . 98 Gln CA . 17047 1 321 . 1 1 103 103 GLN CB C 13 28.85 0.16 . 1 . . . . 98 Gln CB . 17047 1 322 . 1 1 103 103 GLN N N 15 116.08 0.01 . 1 . . . . 98 Gln N . 17047 1 323 . 1 1 104 104 TRP H H 1 7.50 0.01 . 1 . . . . 99 Trp HN . 17047 1 324 . 1 1 104 104 TRP CA C 13 62.08 0.29 . 1 . . . . 99 Trp CA . 17047 1 325 . 1 1 104 104 TRP CB C 13 28.77 0.21 . 1 . . . . 99 Trp CB . 17047 1 326 . 1 1 104 104 TRP N N 15 121.28 0.01 . 1 . . . . 99 Trp N . 17047 1 327 . 1 1 105 105 LEU H H 1 8.88 0.01 . 1 . . . . 100 Leu HN . 17047 1 328 . 1 1 105 105 LEU CA C 13 57.94 0.20 . 1 . . . . 100 Leu CA . 17047 1 329 . 1 1 105 105 LEU CB C 13 42.92 0.13 . 1 . . . . 100 Leu CB . 17047 1 330 . 1 1 105 105 LEU N N 15 117.38 0.01 . 1 . . . . 100 Leu N . 17047 1 331 . 1 1 106 106 GLU H H 1 8.02 0.01 . 1 . . . . 101 Glu HN . 17047 1 332 . 1 1 106 106 GLU CA C 13 60.32 0.20 . 1 . . . . 101 Glu CA . 17047 1 333 . 1 1 106 106 GLU CB C 13 29.83 0.08 . 1 . . . . 101 Glu CB . 17047 1 334 . 1 1 106 106 GLU N N 15 117.18 0.01 . 1 . . . . 101 Glu N . 17047 1 335 . 1 1 107 107 GLU H H 1 7.44 0.01 . 1 . . . . 102 Glu HN . 17047 1 336 . 1 1 107 107 GLU CA C 13 59.32 0.08 . 1 . . . . 102 Glu CA . 17047 1 337 . 1 1 107 107 GLU CB C 13 29.89 0.18 . 1 . . . . 102 Glu CB . 17047 1 338 . 1 1 107 107 GLU N N 15 117.98 0.01 . 1 . . . . 102 Glu N . 17047 1 339 . 1 1 108 108 VAL H H 1 7.97 0.01 . 1 . . . . 103 Val HN . 17047 1 340 . 1 1 108 108 VAL CA C 13 64.58 0.17 . 1 . . . . 103 Val CA . 17047 1 341 . 1 1 108 108 VAL CB C 13 32.34 0.22 . 1 . . . . 103 Val CB . 17047 1 342 . 1 1 108 108 VAL N N 15 113.18 0.01 . 1 . . . . 103 Val N . 17047 1 343 . 1 1 109 109 LEU H H 1 8.40 0.01 . 1 . . . . 104 Leu HN . 17047 1 344 . 1 1 109 109 LEU CA C 13 56.45 0.17 . 1 . . . . 104 Leu CA . 17047 1 345 . 1 1 109 109 LEU CB C 13 42.76 0.19 . 1 . . . . 104 Leu CB . 17047 1 346 . 1 1 109 109 LEU N N 15 117.28 0.01 . 1 . . . . 104 Leu N . 17047 1 347 . 1 1 110 110 LEU H H 1 7.06 0.01 . 1 . . . . 105 Leu HN . 17047 1 348 . 1 1 110 110 LEU CA C 13 55.28 0.14 . 1 . . . . 105 Leu CA . 17047 1 349 . 1 1 110 110 LEU CB C 13 41.34 0.01 . 1 . . . . 105 Leu CB . 17047 1 350 . 1 1 110 110 LEU N N 15 114.98 0.01 . 1 . . . . 105 Leu N . 17047 1 351 . 1 1 111 111 LYS H H 1 7.21 0.01 . 1 . . . . 106 Lys HN . 17047 1 352 . 1 1 111 111 LYS CA C 13 56.67 0.11 . 1 . . . . 106 Lys CA . 17047 1 353 . 1 1 111 111 LYS CB C 13 32.75 0.02 . 1 . . . . 106 Lys CB . 17047 1 354 . 1 1 111 111 LYS N N 15 119.18 0.01 . 1 . . . . 106 Lys N . 17047 1 355 . 1 1 112 112 SER H H 1 8.13 0.01 . 1 . . . . 107 Ser HN . 17047 1 356 . 1 1 112 112 SER CA C 13 58.23 0.17 . 1 . . . . 107 Ser CA . 17047 1 357 . 1 1 112 112 SER CB C 13 64.49 0.10 . 1 . . . . 107 Ser CB . 17047 1 358 . 1 1 112 112 SER N N 15 117.38 0.01 . 1 . . . . 107 Ser N . 17047 1 359 . 1 1 113 113 ASP H H 1 7.95 0.01 . 1 . . . . 108 Asp HN . 17047 1 360 . 1 1 113 113 ASP CA C 13 55.89 0.01 . 1 . . . . 108 Asp CA . 17047 1 361 . 1 1 113 113 ASP CB C 13 42.31 0.01 . 1 . . . . 108 Asp CB . 17047 1 362 . 1 1 113 113 ASP N N 15 127.68 0.01 . 1 . . . . 108 Asp N . 17047 1 stop_ save_ ############################# # Spectral density values # ############################# save_spectral_density_list_1 _Spectral_density_list.Sf_category spectral_density_values _Spectral_density_list.Sf_framecode spectral_density_list_1 _Spectral_density_list.Entry_ID 17047 _Spectral_density_list.ID 1 _Spectral_density_list.Sample_condition_list_ID 1 _Spectral_density_list.Sample_condition_list_label $sample_conditions_1 _Spectral_density_list.Details . _Spectral_density_list.Text_data_format . _Spectral_density_list.Text_data . loop_ _Spectral_density_experiment.Experiment_ID _Spectral_density_experiment.Experiment_name _Spectral_density_experiment.Sample_ID _Spectral_density_experiment.Sample_label _Spectral_density_experiment.Sample_state _Spectral_density_experiment.Entry_ID _Spectral_density_experiment.Spectral_density_list_ID 4 '2D 15N T1' 2 $sample_relax anisotropic 17047 1 5 '2D 15N T2 interleaved' 2 $sample_relax anisotropic 17047 1 6 '2D 15N {1H} nOe' 2 $sample_relax anisotropic 17047 1 stop_ loop_ _Spectral_density.ID _Spectral_density.Assembly_atom_ID _Spectral_density.Entity_assembly_ID _Spectral_density.Entity_ID _Spectral_density.Comp_index_ID _Spectral_density.Seq_ID _Spectral_density.Comp_ID _Spectral_density.Atom_ID _Spectral_density.Atom_type _Spectral_density.Atom_isotope_number _Spectral_density.W_zero_val _Spectral_density.W_zero_val_err _Spectral_density.W_1H_val _Spectral_density.W_1H_val_err _Spectral_density.W_13C_val _Spectral_density.W_13C_val_err _Spectral_density.W_15N_val _Spectral_density.W_15N_val_err _Spectral_density.Resonance_ID _Spectral_density.Auth_entity_assembly_ID _Spectral_density.Auth_seq_ID _Spectral_density.Auth_comp_ID _Spectral_density.Auth_atom_ID _Spectral_density.Entry_ID _Spectral_density.Spectral_density_list_ID 1 . 1 1 12 12 TYR . . . 1.39 0.04 25.10 0.40 . . 0.28 0.00 . 1 7 TYR . 17047 1 2 . 1 1 13 13 SER . . . 1.62 0.31 19.50 1.28 . . 0.29 0.01 . 1 8 SER . 17047 1 3 . 1 1 14 14 ALA . . . 1.99 0.47 11.30 1.61 . . 0.22 0.03 . 1 9 ALA . 17047 1 4 . 1 1 15 15 ALA . . . 2.53 0.05 15.00 0.61 . . 0.30 0.00 . 1 10 ALA . 17047 1 5 . 1 1 16 16 MET . . . 2.61 0.08 15.00 1.07 . . 0.31 0.02 . 1 11 MET . 17047 1 6 . 1 1 17 17 ALA . . . 3.25 0.06 10.80 0.64 . . 0.29 0.01 . 1 12 ALA . 17047 1 7 . 1 1 18 18 GLU . . . 3.51 0.14 10.40 1.07 . . 0.30 0.03 . 1 13 GLU . 17047 1 8 . 1 1 19 19 GLN . . . 3.95 0.20 9.88 0.42 . . 0.32 0.00 . 1 14 GLN . 17047 1 9 . 1 1 20 20 ARG . . . 4.70 0.14 4.29 0.99 . . 0.27 0.01 . 1 15 ARG . 17047 1 10 . 1 1 21 21 HIS . . . 4.80 0.03 3.89 0.16 . . 0.26 0.00 . 1 16 HIS . 17047 1 11 . 1 1 23 23 GLU . . . 4.70 0.09 4.79 0.53 . . 0.29 0.02 . 1 18 GLU . 17047 1 12 . 1 1 24 24 TRP . . . 4.92 0.20 5.34 0.37 . . 0.29 0.00 . 1 19 TRP . 17047 1 13 . 1 1 26 26 ARG . . . 5.00 0.05 3.05 0.37 . . 0.29 0.01 . 1 21 ARG . 17047 1 14 . 1 1 27 27 PHE . . . 5.22 0.15 3.10 0.73 . . 0.29 0.01 . 1 22 PHE . 17047 1 15 . 1 1 28 28 VAL . . . 5.71 0.05 2.87 0.22 . . 0.29 0.01 . 1 23 VAL . 17047 1 16 . 1 1 29 29 ASP . . . 5.45 0.11 4.64 0.98 . . 0.29 0.01 . 1 24 ASP . 17047 1 17 . 1 1 30 30 LEU . . . 4.76 0.01 3.29 0.96 . . 0.31 0.01 . 1 25 LEU . 17047 1 18 . 1 1 31 31 LEU . . . 5.12 0.11 5.66 3.18 . . 0.27 0.01 . 1 26 LEU . 17047 1 19 . 1 1 32 32 LYS . . . 5.82 0.17 4.29 0.35 . . 0.27 0.00 . 1 27 LYS . 17047 1 20 . 1 1 33 33 ASN . . . 4.98 0.06 6.64 0.17 . . 0.28 0.00 . 1 28 ASN . 17047 1 21 . 1 1 34 34 ALA . . . 5.04 0.17 4.41 0.49 . . 0.30 0.02 . 1 29 ALA . 17047 1 22 . 1 1 35 35 TYR . . . 5.39 0.28 2.67 0.35 . . 0.27 0.00 . 1 30 TYR . 17047 1 23 . 1 1 36 36 GLN . . . 4.90 0.01 4.05 0.04 . . 0.28 0.00 . 1 31 GLN . 17047 1 24 . 1 1 37 37 ASN . . . 4.51 0.10 3.41 0.18 . . 0.26 0.00 . 1 32 ASN . 17047 1 25 . 1 1 38 38 ASP . . . 5.13 0.05 2.86 0.38 . . 0.27 0.01 . 1 33 ASP . 17047 1 26 . 1 1 39 39 LEU . . . 4.91 0.04 4.34 0.27 . . 0.29 0.02 . 1 34 LEU . 17047 1 27 . 1 1 40 40 HIS . . . 5.25 0.00 3.05 0.54 . . 0.29 0.00 . 1 35 HIS . 17047 1 28 . 1 1 41 41 LEU . . . 4.89 0.33 3.02 0.56 . . 0.30 0.01 . 1 36 LEU . 17047 1 29 . 1 1 43 43 LEU . . . 5.14 0.11 3.35 0.51 . . 0.28 0.00 . 1 38 LEU . 17047 1 30 . 1 1 44 44 LEU . . . 4.66 0.01 4.15 0.25 . . 0.30 0.01 . 1 39 LEU . 17047 1 31 . 1 1 45 45 ASN . . . 4.98 0.06 2.90 0.58 . . 0.29 0.02 . 1 40 ASN . 17047 1 32 . 1 1 46 46 LEU . . . 4.90 0.05 4.64 1.11 . . 0.29 0.00 . 1 41 LEU . 17047 1 33 . 1 1 47 47 MET . . . 5.03 0.29 3.83 1.19 . . 0.29 0.02 . 1 42 MET . 17047 1 34 . 1 1 48 48 LEU . . . 5.33 0.45 3.34 0.32 . . 0.27 0.00 . 1 43 LEU . 17047 1 35 . 1 1 51 51 ASP . . . 5.23 0.07 2.73 0.10 . . 0.26 0.01 . 1 46 ASP . 17047 1 36 . 1 1 52 52 GLU . . . 5.38 0.21 1.65 1.64 . . 0.27 0.02 . 1 47 GLU . 17047 1 37 . 1 1 53 53 ARG . . . 5.19 0.12 4.46 0.04 . . 0.27 0.00 . 1 48 ARG . 17047 1 38 . 1 1 54 54 GLU . . . 5.13 0.17 2.48 0.67 . . 0.26 0.02 . 1 49 GLU . 17047 1 39 . 1 1 55 55 ALA . . . 5.04 0.08 3.14 0.30 . . 0.26 0.02 . 1 50 ALA . 17047 1 40 . 1 1 56 56 LEU . . . 5.30 0.13 2.99 0.63 . . 0.25 0.00 . 1 51 LEU . 17047 1 41 . 1 1 57 57 GLY . . . 4.88 0.09 1.36 2.94 . . 0.27 0.02 . 1 52 GLY . 17047 1 42 . 1 1 59 59 ARG . . . 5.29 0.12 2.94 1.35 . . 0.28 0.01 . 1 54 ARG . 17047 1 43 . 1 1 60 60 VAL . . . 5.39 0.03 3.09 1.78 . . 0.27 0.02 . 1 55 VAL . 17047 1 44 . 1 1 61 61 ARG . . . 5.27 0.14 3.80 0.93 . . 0.29 0.02 . 1 56 ARG . 17047 1 45 . 1 1 63 63 VAL . . . 5.26 0.32 3.32 0.41 . . 0.28 0.02 . 1 58 VAL . 17047 1 46 . 1 1 64 64 GLU . . . 5.23 0.14 3.74 0.86 . . 0.27 0.00 . 1 59 GLU . 17047 1 47 . 1 1 65 65 GLU . . . 5.52 0.25 4.34 1.20 . . 0.29 0.00 . 1 60 GLU . 17047 1 48 . 1 1 66 66 LEU . . . 5.23 0.08 3.43 0.28 . . 0.27 0.02 . 1 61 LEU . 17047 1 49 . 1 1 67 67 LEU . . . 5.12 0.07 4.29 1.19 . . 0.27 0.01 . 1 62 LEU . 17047 1 50 . 1 1 68 68 ARG . . . 5.10 0.04 3.03 0.54 . . 0.27 0.01 . 1 63 ARG . 17047 1 51 . 1 1 69 69 GLY . . . 4.63 0.30 2.23 4.73 . . 0.28 0.01 . 1 64 GLY . 17047 1 52 . 1 1 70 70 GLU . . . 4.43 0.12 4.64 0.42 . . 0.29 0.02 . 1 65 GLU . 17047 1 53 . 1 1 72 72 SER . . . 4.33 0.56 5.56 0.33 . . 0.26 0.00 . 1 67 SER . 17047 1 54 . 1 1 73 73 GLN . . . 5.07 0.33 5.01 2.07 . . 0.26 0.02 . 1 68 GLN . 17047 1 55 . 1 1 75 75 GLU . . . 4.55 0.25 5.57 0.91 . . 0.29 0.01 . 1 70 GLU . 17047 1 56 . 1 1 76 76 LEU . . . 4.56 0.03 6.31 0.11 . . 0.29 0.00 . 1 71 LEU . 17047 1 57 . 1 1 79 79 GLU . . . 4.41 0.04 3.80 0.11 . . 0.26 0.01 . 1 74 GLU . 17047 1 58 . 1 1 80 80 LEU . . . 4.79 0.07 4.98 1.47 . . 0.28 0.02 . 1 75 LEU . 17047 1 59 . 1 1 81 81 GLY . . . 4.82 0.38 4.54 0.68 . . 0.28 0.03 . 1 76 GLY . 17047 1 60 . 1 1 82 82 VAL . . . 4.43 0.01 4.43 0.24 . . 0.21 0.01 . 1 77 VAL . 17047 1 61 . 1 1 83 83 GLY . . . 4.34 0.05 6.39 0.67 . . 0.25 0.00 . 1 78 GLY . 17047 1 62 . 1 1 89 89 ARG . . . 5.05 0.02 3.38 0.35 . . 0.28 0.00 . 1 84 ARG . 17047 1 63 . 1 1 90 90 GLY . . . 5.51 0.69 3.23 0.75 . . 0.29 0.02 . 1 85 GLY . 17047 1 64 . 1 1 91 91 SER . . . 4.91 0.07 5.02 1.44 . . 0.27 0.02 . 1 86 SER . 17047 1 65 . 1 1 94 94 LEU . . . 4.79 0.02 3.56 0.76 . . 0.30 0.00 . 1 89 LEU . 17047 1 66 . 1 1 95 95 LYS . . . 4.94 0.05 2.87 0.10 . . 0.29 0.01 . 1 90 LYS . 17047 1 67 . 1 1 96 96 ALA . . . 4.75 0.08 4.76 0.89 . . 0.28 0.01 . 1 91 ALA . 17047 1 68 . 1 1 97 97 ALA . . . 4.89 0.22 3.08 0.51 . . 0.26 0.01 . 1 92 ALA . 17047 1 69 . 1 1 99 99 VAL . . . 4.56 0.07 4.27 0.94 . . 0.29 0.01 . 1 94 VAL . 17047 1 70 . 1 1 100 100 GLU . . . 5.17 0.02 3.71 0.35 . . 0.27 0.01 . 1 95 GLU . 17047 1 71 . 1 1 101 101 LEU . . . 4.86 0.13 2.13 0.21 . . 0.29 0.02 . 1 96 LEU . 17047 1 72 . 1 1 102 102 ARG . . . 4.57 0.12 6.39 0.81 . . 0.28 0.02 . 1 97 ARG . 17047 1 73 . 1 1 103 103 GLN . . . 5.32 0.12 3.91 0.37 . . 0.27 0.01 . 1 98 GLN . 17047 1 74 . 1 1 104 104 TRP . . . 4.99 0.10 4.98 1.47 . . 0.28 0.03 . 1 99 TRP . 17047 1 75 . 1 1 105 105 LEU . . . 5.12 0.01 4.02 0.37 . . 0.28 0.01 . 1 100 LEU . 17047 1 76 . 1 1 106 106 GLU . . . 5.02 0.01 5.47 1.52 . . 0.29 0.01 . 1 101 GLU . 17047 1 77 . 1 1 107 107 GLU . . . 4.91 0.02 4.59 0.71 . . 0.27 0.01 . 1 102 GLU . 17047 1 78 . 1 1 108 108 VAL . . . 4.93 0.11 3.35 0.52 . . 0.28 0.01 . 1 103 VAL . 17047 1 79 . 1 1 109 109 LEU . . . 4.81 0.12 3.71 0.74 . . 0.30 0.01 . 1 104 LEU . 17047 1 80 . 1 1 110 110 LEU . . . 4.61 0.10 5.24 0.45 . . 0.27 0.01 . 1 105 LEU . 17047 1 81 . 1 1 111 111 LYS . . . 2.36 0.08 13.50 1.40 . . 0.29 0.03 . 1 106 LYS . 17047 1 82 . 1 1 113 113 ASP . . . 0.26 0.01 27.50 1.48 . . 0.14 0.01 . 1 108 ASP . 17047 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 17047 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 20000 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 6 '2D 15N {1H} nOe' . . . 17047 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 12 12 TYR N N 15 . 1 1 12 12 TYR H H 1 -0.22 0.01 . . 1 7 Tyr N 1 7 Tyr H 17047 1 2 . 1 1 13 13 SER N N 15 . 1 1 13 13 SER H H 1 0.04 0.06 . . 1 8 Ser N 1 8 Ser H 17047 1 3 . 1 1 14 14 ALA N N 15 . 1 1 14 14 ALA H H 1 0.25 0.06 . . 1 9 Ala N 1 9 Ala H 17047 1 4 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 0.25 0.03 . . 1 10 Ala N 1 10 Ala H 17047 1 5 . 1 1 16 16 MET N N 15 . 1 1 16 16 MET H H 1 0.29 0.02 . . 1 11 Met N 1 11 Met H 17047 1 6 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.43 0.03 . . 1 12 Ala N 1 12 Ala H 17047 1 7 . 1 1 18 18 GLU N N 15 . 1 1 18 18 GLU H H 1 0.47 0.03 . . 1 13 Glu N 1 13 Glu H 17047 1 8 . 1 1 19 19 GLN N N 15 . 1 1 19 19 GLN H H 1 0.52 0.02 . . 1 14 Gln N 1 14 Gln H 17047 1 9 . 1 1 20 20 ARG N N 15 . 1 1 20 20 ARG H H 1 0.75 0.06 . . 1 15 Arg N 1 15 Arg H 17047 1 10 . 1 1 21 21 HIS N N 15 . 1 1 21 21 HIS H H 1 0.76 0.01 . . 1 16 His N 1 16 His H 17047 1 11 . 1 1 23 23 GLU N N 15 . 1 1 23 23 GLU H H 1 0.74 0.02 . . 1 18 Glu N 1 18 Glu H 17047 1 12 . 1 1 24 24 TRP N N 15 . 1 1 24 24 TRP H H 1 0.71 0.02 . . 1 19 Trp N 1 19 Trp H 17047 1 13 . 1 1 26 26 ARG N N 15 . 1 1 26 26 ARG H H 1 0.83 0.02 . . 1 21 Arg N 1 21 Arg H 17047 1 14 . 1 1 27 27 PHE N N 15 . 1 1 27 27 PHE H H 1 0.83 0.04 . . 1 22 Phe N 1 22 Phe H 17047 1 15 . 1 1 28 28 VAL N N 15 . 1 1 28 28 VAL H H 1 0.84 0.01 . . 1 23 Val N 1 23 Val H 17047 1 16 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 0.75 0.05 . . 1 24 Asp N 1 24 Asp H 17047 1 17 . 1 1 30 30 LEU N N 15 . 1 1 30 30 LEU H H 1 0.83 0.05 . . 1 25 Leu N 1 25 Leu H 17047 1 18 . 1 1 31 31 LEU N N 15 . 1 1 31 31 LEU H H 1 0.67 0.19 . . 1 26 Leu N 1 26 Leu H 17047 1 19 . 1 1 32 32 LYS N N 15 . 1 1 32 32 LYS H H 1 0.75 0.02 . . 1 27 Lys N 1 27 Lys H 17047 1 20 . 1 1 33 33 ASN N N 15 . 1 1 33 33 ASN H H 1 0.63 0.01 . . 1 28 Asn N 1 28 Asn H 17047 1 21 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.77 0.02 . . 1 29 Ala N 1 29 Ala H 17047 1 22 . 1 1 35 35 TYR N N 15 . 1 1 35 35 TYR H H 1 0.84 0.02 . . 1 30 Tyr N 1 30 Tyr H 17047 1 23 . 1 1 36 36 GLN N N 15 . 1 1 36 36 GLN H H 1 0.77 0.01 . . 1 31 Gln N 1 31 Gln H 17047 1 24 . 1 1 37 37 ASN N N 15 . 1 1 37 37 ASN H H 1 0.79 0.01 . . 1 32 Asn N 1 32 Asn H 17047 1 25 . 1 1 38 38 ASP N N 15 . 1 1 38 38 ASP H H 1 0.83 0.02 . . 1 33 Asp N 1 33 Asp H 17047 1 26 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.76 0.01 . . 1 34 Leu N 1 34 Leu H 17047 1 27 . 1 1 40 40 HIS N N 15 . 1 1 40 40 HIS H H 1 0.83 0.03 . . 1 35 His N 1 35 His H 17047 1 28 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.84 0.03 . . 1 36 Leu N 1 36 Leu H 17047 1 29 . 1 1 43 43 LEU N N 15 . 1 1 43 43 LEU H H 1 0.81 0.03 . . 1 38 Leu N 1 38 Leu H 17047 1 30 . 1 1 44 44 LEU N N 15 . 1 1 44 44 LEU H H 1 0.78 0.01 . . 1 39 Leu N 1 39 Leu H 17047 1 31 . 1 1 45 45 ASN N N 15 . 1 1 45 45 ASN H H 1 0.84 0.03 . . 1 40 Asn N 1 40 Asn H 17047 1 32 . 1 1 46 46 LEU N N 15 . 1 1 46 46 LEU H H 1 0.75 0.06 . . 1 41 Leu N 1 41 Leu H 17047 1 33 . 1 1 47 47 MET N N 15 . 1 1 47 47 MET H H 1 0.79 0.06 . . 1 42 Met N 1 42 Met H 17047 1 34 . 1 1 48 48 LEU N N 15 . 1 1 48 48 LEU H H 1 0.80 0.02 . . 1 43 Leu N 1 43 Leu H 17047 1 35 . 1 1 51 51 ASP N N 15 . 1 1 51 51 ASP H H 1 0.83 0.01 . . 1 46 Asp N 1 46 Asp H 17047 1 36 . 1 1 52 52 GLU N N 15 . 1 1 52 52 GLU H H 1 0.90 0.10 . . 1 47 Glu N 1 47 Glu H 17047 1 37 . 1 1 53 53 ARG N N 15 . 1 1 53 53 ARG H H 1 0.74 0.01 . . 1 48 Arg N 1 48 Arg H 17047 1 38 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 0.85 0.04 . . 1 49 Glu N 1 49 Glu H 17047 1 39 . 1 1 55 55 ALA N N 15 . 1 1 55 55 ALA H H 1 0.81 0.01 . . 1 50 Ala N 1 50 Ala H 17047 1 40 . 1 1 56 56 LEU N N 15 . 1 1 56 56 LEU H H 1 0.81 0.04 . . 1 51 Leu N 1 51 Leu H 17047 1 41 . 1 1 57 57 GLY N N 15 . 1 1 57 57 GLY H H 1 0.92 0.17 . . 1 52 Gly N 1 52 Gly H 17047 1 42 . 1 1 59 59 ARG N N 15 . 1 1 59 59 ARG H H 1 0.83 0.08 . . 1 54 Arg N 1 54 Arg H 17047 1 43 . 1 1 60 60 VAL N N 15 . 1 1 60 60 VAL H H 1 0.82 0.10 . . 1 55 Val N 1 55 Val H 17047 1 44 . 1 1 61 61 ARG N N 15 . 1 1 61 61 ARG H H 1 0.79 0.05 . . 1 56 Arg N 1 56 Arg H 17047 1 45 . 1 1 63 63 VAL N N 15 . 1 1 63 63 VAL H H 1 0.81 0.02 . . 1 58 Val N 1 58 Val H 17047 1 46 . 1 1 64 64 GLU N N 15 . 1 1 64 64 GLU H H 1 0.78 0.05 . . 1 59 Glu N 1 59 Glu H 17047 1 47 . 1 1 65 65 GLU N N 15 . 1 1 65 65 GLU H H 1 0.76 0.07 . . 1 60 Glu N 1 60 Glu H 17047 1 48 . 1 1 66 66 LEU N N 15 . 1 1 66 66 LEU H H 1 0.80 0.01 . . 1 61 Leu N 1 61 Leu H 17047 1 49 . 1 1 67 67 LEU N N 15 . 1 1 67 67 LEU H H 1 0.75 0.07 . . 1 62 Leu N 1 62 Leu H 17047 1 50 . 1 1 68 68 ARG N N 15 . 1 1 68 68 ARG H H 1 0.82 0.03 . . 1 63 Arg N 1 63 Arg H 17047 1 51 . 1 1 69 69 GLY N N 15 . 1 1 69 69 GLY H H 1 0.87 0.28 . . 1 64 Gly N 1 64 Gly H 17047 1 52 . 1 1 70 70 GLU N N 15 . 1 1 70 70 GLU H H 1 0.75 0.01 . . 1 65 Glu N 1 65 Glu H 17047 1 53 . 1 1 72 72 SER N N 15 . 1 1 72 72 SER H H 1 0.67 0.02 . . 1 67 Ser N 1 67 Ser H 17047 1 54 . 1 1 73 73 GLN N N 15 . 1 1 73 73 GLN H H 1 0.70 0.12 . . 1 68 Gln N 1 68 Gln H 17047 1 55 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.70 0.05 . . 1 70 Glu N 1 70 Glu H 17047 1 56 . 1 1 76 76 LEU N N 15 . 1 1 76 76 LEU H H 1 0.66 0.01 . . 1 71 Leu N 1 71 Leu H 17047 1 57 . 1 1 79 79 GLU N N 15 . 1 1 79 79 GLU H H 1 0.77 0.01 . . 1 74 Glu N 1 74 Glu H 17047 1 58 . 1 1 80 80 LEU N N 15 . 1 1 80 80 LEU H H 1 0.72 0.08 . . 1 75 Leu N 1 75 Leu H 17047 1 59 . 1 1 81 81 GLY N N 15 . 1 1 81 81 GLY H H 1 0.74 0.03 . . 1 76 Gly N 1 76 Gly H 17047 1 60 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 0.67 0.01 . . 1 77 Val N 1 77 Val H 17047 1 61 . 1 1 83 83 GLY N N 15 . 1 1 83 83 GLY H H 1 0.61 0.04 . . 1 78 Gly N 1 78 Gly H 17047 1 62 . 1 1 89 89 ARG N N 15 . 1 1 89 89 ARG H H 1 0.81 0.02 . . 1 84 Arg N 1 84 Arg H 17047 1 63 . 1 1 90 90 GLY N N 15 . 1 1 90 90 GLY H H 1 0.82 0.04 . . 1 85 Gly N 1 85 Gly H 17047 1 64 . 1 1 91 91 SER N N 15 . 1 1 91 91 SER H H 1 0.71 0.08 . . 1 86 Ser N 1 86 Ser H 17047 1 65 . 1 1 94 94 LEU N N 15 . 1 1 94 94 LEU H H 1 0.81 0.04 . . 1 89 Leu N 1 89 Leu H 17047 1 66 . 1 1 95 95 LYS N N 15 . 1 1 95 95 LYS H H 1 0.84 0.01 . . 1 90 Lys N 1 90 Lys H 17047 1 67 . 1 1 96 96 ALA N N 15 . 1 1 96 96 ALA H H 1 0.73 0.05 . . 1 91 Ala N 1 91 Ala H 17047 1 68 . 1 1 97 97 ALA N N 15 . 1 1 97 97 ALA H H 1 0.81 0.03 . . 1 92 Ala N 1 92 Ala H 17047 1 69 . 1 1 99 99 VAL N N 15 . 1 1 99 99 VAL H H 1 0.77 0.05 . . 1 94 Val N 1 94 Val H 17047 1 70 . 1 1 100 100 GLU N N 15 . 1 1 100 100 GLU H H 1 0.78 0.02 . . 1 95 Glu N 1 95 Glu H 17047 1 71 . 1 1 101 101 LEU N N 15 . 1 1 101 101 LEU H H 1 0.88 0.01 . . 1 96 Leu N 1 96 Leu H 17047 1 72 . 1 1 102 102 ARG N N 15 . 1 1 102 102 ARG H H 1 0.65 0.04 . . 1 97 Arg N 1 97 Arg H 17047 1 73 . 1 1 103 103 GLN N N 15 . 1 1 103 103 GLN H H 1 0.77 0.02 . . 1 98 Gln N 1 98 Gln H 17047 1 74 . 1 1 104 104 TRP N N 15 . 1 1 104 104 TRP H H 1 0.72 0.08 . . 1 99 Trp N 1 99 Trp H 17047 1 75 . 1 1 105 105 LEU N N 15 . 1 1 105 105 LEU H H 1 0.77 0.02 . . 1 100 Leu N 1 100 Leu H 17047 1 76 . 1 1 106 106 GLU N N 15 . 1 1 106 106 GLU H H 1 0.70 0.08 . . 1 101 Glu N 1 101 Glu H 17047 1 77 . 1 1 107 107 GLU N N 15 . 1 1 107 107 GLU H H 1 0.73 0.04 . . 1 102 Glu N 1 102 Glu H 17047 1 78 . 1 1 108 108 VAL N N 15 . 1 1 108 108 VAL H H 1 0.81 0.03 . . 1 103 Val N 1 103 Val H 17047 1 79 . 1 1 109 109 LEU N N 15 . 1 1 109 109 LEU H H 1 0.80 0.04 . . 1 104 Leu N 1 104 Leu H 17047 1 80 . 1 1 110 110 LEU N N 15 . 1 1 110 110 LEU H H 1 0.70 0.02 . . 1 105 Leu N 1 105 Leu H 17047 1 81 . 1 1 111 111 LYS N N 15 . 1 1 111 111 LYS H H 1 0.30 0.01 . . 1 106 Lys N 1 106 Lys H 17047 1 82 . 1 1 113 113 ASP N N 15 . 1 1 113 113 ASP H H 1 -1.26 0.02 . . 1 108 Asp N 1 108 Asp H 17047 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 17047 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 '2D 15N T1' . . . 17047 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 12 12 TYR N N 15 758.30 10.47 . . 7 Tyr N 17047 1 2 . 1 1 13 13 SER N N 15 768.10 14.85 . . 8 Ser N 17047 1 3 . 1 1 14 14 ALA N N 15 1040.20 115.68 . . 9 Ala N 17047 1 4 . 1 1 15 15 ALA N N 15 784.00 0.71 . . 10 Ala N 17047 1 5 . 1 1 16 16 MET N N 15 740.95 50.84 . . 11 Met N 17047 1 6 . 1 1 17 17 ALA N N 15 824.15 21.57 . . 12 Ala N 17047 1 7 . 1 1 18 18 GLU N N 15 795.45 61.45 . . 13 Glu N 17047 1 8 . 1 1 19 19 GLN N N 15 757.50 6.51 . . 14 Gln N 17047 1 9 . 1 1 20 20 ARG N N 15 910.40 23.62 . . 15 Arg N 17047 1 10 . 1 1 21 21 HIS N N 15 960.85 1.48 . . 16 His N 17047 1 11 . 1 1 23 23 GLU N N 15 847.10 63.36 . . 18 Glu N 17047 1 12 . 1 1 24 24 TRP N N 15 846.35 2.05 . . 19 Trp N 17047 1 13 . 1 1 26 26 ARG N N 15 867.30 31.25 . . 21 Arg N 17047 1 14 . 1 1 27 27 PHE N N 15 852.70 12.30 . . 22 Phe N 17047 1 15 . 1 1 28 28 VAL N N 15 873.50 35.92 . . 23 Val N 17047 1 16 . 1 1 29 29 ASP N N 15 844.25 32.03 . . 24 Asp N 17047 1 17 . 1 1 30 30 LEU N N 15 807.20 30.41 . . 25 Leu N 17047 1 18 . 1 1 31 31 LEU N N 15 912.95 28.64 . . 26 Leu N 17047 1 19 . 1 1 32 32 LYS N N 15 909.95 3.18 . . 27 Lys N 17047 1 20 . 1 1 33 33 ASN N N 15 873.40 2.26 . . 28 Asn N 17047 1 21 . 1 1 34 34 ALA N N 15 815.15 57.91 . . 29 Ala N 17047 1 22 . 1 1 35 35 TYR N N 15 935.05 18.17 . . 30 Tyr N 17047 1 23 . 1 1 36 36 GLN N N 15 885.65 6.43 . . 31 Gln N 17047 1 24 . 1 1 37 37 ASN N N 15 960.55 19.87 . . 32 Asn N 17047 1 25 . 1 1 38 38 ASP N N 15 928.95 41.79 . . 33 Asp N 17047 1 26 . 1 1 39 39 LEU N N 15 864.45 51.12 . . 34 Leu N 17047 1 27 . 1 1 40 40 HIS N N 15 866.65 18.17 . . 35 His N 17047 1 28 . 1 1 41 41 LEU N N 15 828.15 18.17 . . 36 Leu N 17047 1 29 . 1 1 43 43 LEU N N 15 886.25 1.06 . . 38 Leu N 17047 1 30 . 1 1 44 44 LEU N N 15 830.01 31.82 . . 39 Leu N 17047 1 31 . 1 1 45 45 ASN N N 15 867.85 59.89 . . 40 Asn N 17047 1 32 . 1 1 46 46 LEU N N 15 839.70 7.50 . . 41 Leu N 17047 1 33 . 1 1 47 47 MET N N 15 859.40 68.45 . . 42 Met N 17047 1 34 . 1 1 48 48 LEU N N 15 937.80 12.45 . . 43 Leu N 17047 1 35 . 1 1 51 51 ASP N N 15 973.55 36.70 . . 46 Asp N 17047 1 36 . 1 1 52 52 GLU N N 15 943.15 61.02 . . 47 Glu N 17047 1 37 . 1 1 53 53 ARG N N 15 912.10 12.30 . . 48 Arg N 17047 1 38 . 1 1 54 54 GLU N N 15 949.10 79.05 . . 49 Glu N 17047 1 39 . 1 1 55 55 ALA N N 15 944.15 71.49 . . 50 Ala N 17047 1 40 . 1 1 56 56 LEU N N 15 994.55 19.02 . . 51 Leu N 17047 1 41 . 1 1 57 57 GLY N N 15 915.65 62.01 . . 52 Gly N 17047 1 42 . 1 1 59 59 ARG N N 15 897.95 17.04 . . 54 Arg N 17047 1 43 . 1 1 60 60 VAL N N 15 912.50 64.77 . . 55 Val N 17047 1 44 . 1 1 61 61 ARG N N 15 867.40 61.94 . . 56 Arg N 17047 1 45 . 1 1 63 63 VAL N N 15 895.65 54.52 . . 58 Val N 17047 1 46 . 1 1 64 64 GLU N N 15 917.65 9.26 . . 59 Glu N 17047 1 47 . 1 1 65 65 GLU N N 15 864.95 2.62 . . 60 Glu N 17047 1 48 . 1 1 66 66 LEU N N 15 909.55 58.20 . . 61 Leu N 17047 1 49 . 1 1 67 67 LEU N N 15 912.95 28.64 . . 62 Leu N 17047 1 50 . 1 1 68 68 ARG N N 15 925.45 47.31 . . 63 Arg N 17047 1 51 . 1 1 69 69 GLY N N 15 911.65 4.88 . . 64 Gly N 17047 1 52 . 1 1 70 70 GLU N N 15 844.70 71.14 . . 65 Glu N 17047 1 53 . 1 1 72 72 SER N N 15 924.40 1.27 . . 67 Ser N 17047 1 54 . 1 1 73 73 GLN N N 15 937.45 67.95 . . 68 Gln N 17047 1 55 . 1 1 75 75 GLU N N 15 841.75 25.39 . . 70 Glu N 17047 1 56 . 1 1 76 76 LEU N N 15 843.05 14.21 . . 71 Leu N 17047 1 57 . 1 1 79 79 GLU N N 15 940.75 24.82 . . 74 Glu N 17047 1 58 . 1 1 80 80 LEU N N 15 878.25 72.76 . . 75 Leu N 17047 1 59 . 1 1 81 81 GLY N N 15 895.35 96.10 . . 76 Gly N 17047 1 60 . 1 1 82 82 VAL N N 15 1168.50 55.86 . . 77 Val N 17047 1 61 . 1 1 83 83 GLY N N 15 956.65 8.98 . . 78 Gly N 17047 1 62 . 1 1 89 89 ARG N N 15 874.10 4.81 . . 84 Arg N 17047 1 63 . 1 1 90 90 GLY N N 15 870.95 52.40 . . 85 Gly N 17047 1 64 . 1 1 91 91 SER N N 15 900.05 71.21 . . 86 Ser N 17047 1 65 . 1 1 94 94 LEU N N 15 834.60 4.38 . . 89 Leu N 17047 1 66 . 1 1 95 95 LYS N N 15 872.75 28.78 . . 90 Lys N 17047 1 67 . 1 1 96 96 ALA N N 15 886.45 39.24 . . 91 Ala N 17047 1 68 . 1 1 97 97 ALA N N 15 961.45 46.17 . . 92 Ala N 17047 1 69 . 1 1 99 99 VAL N N 15 843.85 41.08 . . 94 Val N 17047 1 70 . 1 1 100 100 GLU N N 15 924.20 34.22 . . 95 Glu N 17047 1 71 . 1 1 101 101 LEU N N 15 874.75 44.62 . . 96 Leu N 17047 1 72 . 1 1 102 102 ARG N N 15 855.40 52.19 . . 97 Arg N 17047 1 73 . 1 1 103 103 GLN N N 15 918.00 36.91 . . 98 Gln N 17047 1 74 . 1 1 104 104 TRP N N 15 881.30 78.49 . . 99 Trp N 17047 1 75 . 1 1 105 105 LEU N N 15 892.25 27.93 . . 100 Leu N 17047 1 76 . 1 1 106 106 GLU N N 15 857.35 27.22 . . 101 Glu N 17047 1 77 . 1 1 107 107 GLU N N 15 916.80 32.67 . . 102 Glu N 17047 1 78 . 1 1 108 108 VAL N N 15 884.95 38.96 . . 103 Val N 17047 1 79 . 1 1 109 109 LEU N N 15 837.70 21.78 . . 104 Leu N 17047 1 80 . 1 1 110 110 LEU N N 15 897.60 41.01 . . 105 Leu N 17047 1 81 . 1 1 111 111 LYS N N 15 808.10 85.70 . . 106 Lys N 17047 1 82 . 1 1 113 113 ASP N N 15 1288.00 69.30 . . 108 Asp N 17047 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 17047 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method DSS _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units s-1 _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 5 '2D 15N T2 interleaved' . . . 17047 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 12 12 TYR N N 15 228.30 4.67 . . . . 7 Tyr N 17047 1 2 . 1 1 13 13 SER N N 15 204.65 34.30 . . . . 8 Ser N 17047 1 3 . 1 1 14 14 ALA N N 15 178.40 37.05 . . . . 9 Ala N 17047 1 4 . 1 1 15 15 ALA N N 15 136.55 2.47 . . . . 10 Ala N 17047 1 5 . 1 1 16 16 MET N N 15 132.55 3.32 . . . . 11 Met N 17047 1 6 . 1 1 17 17 ALA N N 15 109.30 1.98 . . . . 12 Ala N 17047 1 7 . 1 1 18 18 GLU N N 15 101.54 3.48 . . . . 13 Glu N 17047 1 8 . 1 1 19 19 GLN N N 15 90.75 4.29 . . . . 14 Gln N 17047 1 9 . 1 1 20 20 ARG N N 15 77.71 2.18 . . . . 15 Arg N 17047 1 10 . 1 1 21 21 HIS N N 15 76.22 0.44 . . . . 16 His N 17047 1 11 . 1 1 23 23 GLU N N 15 77.37 1.35 . . . . 18 Glu N 17047 1 12 . 1 1 24 24 TRP N N 15 74.11 2.96 . . . . 19 Trp N 17047 1 13 . 1 1 26 26 ARG N N 15 73.07 0.71 . . . . 21 Arg N 17047 1 14 . 1 1 27 27 PHE N N 15 70.07 1.90 . . . . 22 Phe N 17047 1 15 . 1 1 28 28 VAL N N 15 64.34 0.55 . . . . 23 Val N 17047 1 16 . 1 1 29 29 ASP N N 15 67.14 1.28 . . . . 24 Asp N 17047 1 17 . 1 1 30 30 LEU N N 15 76.23 0.09 . . . . 25 Leu N 17047 1 18 . 1 1 31 31 LEU N N 15 71.57 1.46 . . . . 26 Leu N 17047 1 19 . 1 1 32 32 LYS N N 15 63.24 1.75 . . . . 27 Lys N 17047 1 20 . 1 1 33 33 ASN N N 15 73.35 0.90 . . . . 28 Asn N 17047 1 21 . 1 1 34 34 ALA N N 15 72.23 2.15 . . . . 29 Ala N 17047 1 22 . 1 1 35 35 TYR N N 15 68.27 3.20 . . . . 30 Tyr N 17047 1 23 . 1 1 36 36 GLN N N 15 74.47 0.16 . . . . 31 Gln N 17047 1 24 . 1 1 37 37 ASN N N 15 81.02 1.69 . . . . 32 Asn N 17047 1 25 . 1 1 38 38 ASP N N 15 71.44 0.62 . . . . 33 Asp N 17047 1 26 . 1 1 39 39 LEU N N 15 74.23 0.55 . . . . 34 Leu N 17047 1 27 . 1 1 40 40 HIS N N 15 69.72 0.01 . . . . 35 His N 17047 1 28 . 1 1 41 41 LEU N N 15 74.63 4.67 . . . . 36 Leu N 17047 1 29 . 1 1 43 43 LEU N N 15 71.13 1.39 . . . . 38 Leu N 17047 1 30 . 1 1 44 44 LEU N N 15 78.03 0.13 . . . . 39 Leu N 17047 1 31 . 1 1 45 45 ASN N N 15 73.29 0.81 . . . . 40 Asn N 17047 1 32 . 1 1 46 46 LEU N N 15 74.35 0.71 . . . . 41 Leu N 17047 1 33 . 1 1 47 47 MET N N 15 72.69 3.87 . . . . 42 Met N 17047 1 34 . 1 1 48 48 LEU N N 15 69.11 5.73 . . . . 43 Leu N 17047 1 35 . 1 1 51 51 ASP N N 15 70.33 0.84 . . . . 46 Asp N 17047 1 36 . 1 1 52 52 GLU N N 15 68.41 2.67 . . . . 47 Glu N 17047 1 37 . 1 1 53 53 ARG N N 15 70.61 1.61 . . . . 48 Arg N 17047 1 38 . 1 1 54 54 GLU N N 15 71.55 2.33 . . . . 49 Glu N 17047 1 39 . 1 1 55 55 ALA N N 15 72.78 1.09 . . . . 50 Ala N 17047 1 40 . 1 1 56 56 LEU N N 15 69.46 1.53 . . . . 51 Leu N 17047 1 41 . 1 1 57 57 GLY N N 15 74.90 1.46 . . . . 52 Gly N 17047 1 42 . 1 1 59 59 ARG N N 15 69.36 1.51 . . . . 54 Arg N 17047 1 43 . 1 1 60 60 VAL N N 15 68.04 0.34 . . . . 55 Val N 17047 1 44 . 1 1 61 61 ARG N N 15 69.42 1.76 . . . . 56 Arg N 17047 1 45 . 1 1 63 63 VAL N N 15 69.73 4.01 . . . . 58 Val N 17047 1 46 . 1 1 64 64 GLU N N 15 70.13 1.94 . . . . 59 Glu N 17047 1 47 . 1 1 65 65 GLU N N 15 66.46 2.99 . . . . 60 Glu N 17047 1 48 . 1 1 66 66 LEU N N 15 70.04 1.14 . . . . 61 Leu N 17047 1 49 . 1 1 67 67 LEU N N 15 71.50 0.93 . . . . 62 Leu N 17047 1 50 . 1 1 68 68 ARG N N 15 71.78 0.52 . . . . 63 Arg N 17047 1 51 . 1 1 69 69 GLY N N 15 78.95 4.74 . . . . 64 Gly N 17047 1 52 . 1 1 70 70 GLU N N 15 81.88 1.87 . . . . 65 Glu N 17047 1 53 . 1 1 72 72 SER N N 15 84.68 10.44 . . . . 67 Ser N 17047 1 54 . 1 1 73 73 GLN N N 15 72.38 4.55 . . . . 68 Gln N 17047 1 55 . 1 1 75 75 GLU N N 15 79.91 4.33 . . . . 70 Glu N 17047 1 56 . 1 1 76 76 LEU N N 15 79.62 0.51 . . . . 71 Leu N 17047 1 57 . 1 1 79 79 GLU N N 15 82.74 0.64 . . . . 74 Glu N 17047 1 58 . 1 1 80 80 LEU N N 15 76.04 0.98 . . . . 75 Leu N 17047 1 59 . 1 1 81 81 GLY N N 15 75.90 5.70 . . . . 76 Gly N 17047 1 60 . 1 1 82 82 VAL N N 15 82.94 0.07 . . . . 77 Val N 17047 1 61 . 1 1 83 83 GLY N N 15 83.90 0.87 . . . . 78 Gly N 17047 1 62 . 1 1 89 89 ARG N N 15 72.30 0.33 . . . . 84 Arg N 17047 1 63 . 1 1 90 90 GLY N N 15 66.97 8.09 . . . . 85 Gly N 17047 1 64 . 1 1 91 91 SER N N 15 74.43 0.98 . . . . 86 Ser N 17047 1 65 . 1 1 94 94 LEU N N 15 75.98 0.28 . . . . 89 Leu N 17047 1 66 . 1 1 95 95 LYS N N 15 73.92 0.74 . . . . 90 Lys N 17047 1 67 . 1 1 96 96 ALA N N 15 76.80 1.20 . . . . 91 Ala N 17047 1 68 . 1 1 97 97 ALA N N 15 75.07 3.30 . . . . 92 Ala N 17047 1 69 . 1 1 99 99 VAL N N 15 79.59 1.13 . . . . 94 Val N 17047 1 70 . 1 1 100 100 GLU N N 15 70.98 0.23 . . . . 95 Glu N 17047 1 71 . 1 1 101 101 LEU N N 15 75.12 1.98 . . . . 96 Leu N 17047 1 72 . 1 1 102 102 ARG N N 15 79.44 1.91 . . . . 97 Arg N 17047 1 73 . 1 1 103 103 GLN N N 15 68.95 1.48 . . . . 98 Gln N 17047 1 74 . 1 1 104 104 TRP N N 15 73.18 1.43 . . . . 99 Trp N 17047 1 75 . 1 1 105 105 LEU N N 15 71.47 0.01 . . . . 100 Leu N 17047 1 76 . 1 1 106 106 GLU N N 15 72.62 0.18 . . . . 101 Glu N 17047 1 77 . 1 1 107 107 GLU N N 15 74.55 0.33 . . . . 102 Glu N 17047 1 78 . 1 1 108 108 VAL N N 15 74.02 1.46 . . . . 103 Val N 17047 1 79 . 1 1 109 109 LEU N N 15 75.74 1.73 . . . . 104 Leu N 17047 1 80 . 1 1 110 110 LEU N N 15 79.07 1.57 . . . . 105 Leu N 17047 1 81 . 1 1 111 111 LYS N N 15 146.00 4.24 . . . . 106 Lys N 17047 1 82 . 1 1 113 113 ASP N N 15 876.75 3.18 . . . . 108 Asp N 17047 1 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 17047 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units ps _Order_parameter_list.Tau_s_val_units ps _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 4 '2D 15N T1' . . . 17047 1 5 '2D 15N T2 interleaved' . . . 17047 1 6 '2D 15N {1H} nOe' . . . 17047 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 12 12 TYR N N 15 0.21 0.01 838.00 5.64 . . . . . . . 5 0.79 0.01 0.26 0.01 . . . . . . 7 Tyr N 17047 1 2 . 1 1 13 13 SER N N 15 0.24 0.06 1000.00 77.40 . . . . . . . 5 0.75 0.04 0.32 0.07 . . . . . . 8 Ser N 17047 1 3 . 1 1 14 14 ALA N N 15 0.33 0.08 1000.00 180.00 . . . . . . . 5 0.61 0.06 0.54 0.11 . . . . . . 9 Ala N 17047 1 4 . 1 1 15 15 ALA N N 15 0.44 0.01 986.00 43.50 . . . . . . . 5 0.80 0.01 0.55 0.01 . . . . . . 10 Ala N 17047 1 5 . 1 1 16 16 MET N N 15 0.44 0.02 1060.00 65.00 . . . . . . . 5 0.83 0.03 0.54 0.03 . . . . . . 11 Met N 17047 1 6 . 1 1 17 17 ALA N N 15 0.55 0.01 1060.00 60.50 . . . . . . . 5 0.81 0.02 0.69 0.02 . . . . . . 12 Ala N 17047 1 7 . 1 1 18 18 GLU N N 15 0.59 0.03 1120.00 136.00 . . . . . . . 5 0.84 0.04 0.70 0.05 . . . . . . 13 Glu N 17047 1 8 . 1 1 19 19 GLN N N 15 0.70 0.04 1030.00 97.00 . . . . . . . 5 0.91 0.02 0.77 0.02 . . . . . . 14 Gln N 17047 1 9 . 1 1 20 20 ARG N N 15 0.85 0.02 . . . . . . . . . 1 . . 0.85 0.02 . . . . . . 15 Arg N 17047 1 10 . 1 1 21 21 HIS N N 15 0.78 0.00 11.50 1.84 . . . . 1.72 0.08 . 4 . . 0.78 0.00 . . . . . . 16 His N 17047 1 11 . 1 1 23 23 GLU N N 15 0.88 0.02 32.30 270.00 . . . . . . . 2 . . 0.88 0.02 . . . . . . 18 Glu N 17047 1 12 . 1 1 24 24 TRP N N 15 0.87 0.01 41.20 7.77 . . . . . . . 2 . . 0.87 0.01 . . . . . . 19 Trp N 17047 1 13 . 1 1 26 26 ARG N N 15 0.92 0.01 . . . . . . . . . 1 . . 0.92 0.01 . . . . . . 21 Arg N 17047 1 14 . 1 1 27 27 PHE N N 15 0.89 0.01 . . . . . . 1.27 0.44 . 3 . . 0.89 0.01 . . . . . . 22 Phe N 17047 1 15 . 1 1 29 29 ASP N N 15 0.98 0.02 . . . . . . . . . 1 . . 0.98 0.02 . . . . . . 24 Asp N 17047 1 16 . 1 1 30 30 LEU N N 15 0.89 0.00 . . . . . . . . . 1 . . 0.89 0.00 . . . . . . 25 Leu N 17047 1 17 . 1 1 31 31 LEU N N 15 0.83 0.03 . . . . . . 1.82 0.49 . 3 . . 0.83 0.03 . . . . . . 26 Leu N 17047 1 18 . 1 1 32 32 LYS N N 15 0.82 0.01 19.80 5.65 . . . . 3.66 0.45 . 4 . . 0.82 0.01 . . . . . . 27 Lys N 17047 1 19 . 1 1 33 33 ASN N N 15 0.85 0.00 59.50 3.20 . . . . 0.89 0.18 . 4 . . 0.85 0.00 . . . . . . 28 Asn N 17047 1 20 . 1 1 34 34 ALA N N 15 0.94 0.02 48.10 369.00 . . . . . . . 2 . . 0.94 0.02 . . . . . . 29 Ala N 17047 1 21 . 1 1 35 35 TYR N N 15 0.81 0.02 . . . . . . 2.75 0.69 . 3 . . 0.81 0.02 . . . . . . 30 Tyr N 17047 1 22 . 1 1 36 36 GLN N N 15 0.87 0.00 21.90 0.94 . . . . . . . 2 . . 0.87 0.00 . . . . . . 31 Gln N 17047 1 23 . 1 1 37 37 ASN N N 15 0.81 0.01 8.63 2.94 . . . . . . . 2 . . 0.81 0.01 . . . . . . 32 Asn N 17047 1 24 . 1 1 38 38 ASP N N 15 0.82 0.03 . . . . . . 2.02 0.52 . 3 . . 0.82 0.03 . . . . . . 33 Asp N 17047 1 25 . 1 1 39 39 LEU N N 15 0.92 0.01 39.80 4.60 . . . . . . . 2 . . 0.92 0.01 . . . . . . 34 Leu N 17047 1 26 . 1 1 40 40 HIS N N 15 0.91 0.00 . . . . . . . . . 1 . . 0.91 0.01 . . . . . . 35 His N 17047 1 27 . 1 1 41 41 LEU N N 15 0.91 0.02 . . . . . . . . . 1 . . 0.91 0.02 . . . . . . 36 Leu N 17047 1 28 . 1 1 43 43 LEU N N 15 0.85 0.00 . . . . . . 1.52 0.26 . 3 . . 0.85 0.00 . . . . . . 38 Leu N 17047 1 29 . 1 1 44 44 LEU N N 15 0.86 0.00 16.90 3.35 . . . . . . . 2 . . 0.86 0.00 . . . . . . 39 Leu N 17047 1 30 . 1 1 45 45 ASN N N 15 0.90 0.01 . . . . . . . . . 1 . . 0.90 0.01 . . . . . . 40 Asn N 17047 1 31 . 1 1 46 46 LEU N N 15 0.91 0.01 . . . . . . . . . 1 . . 0.91 0.01 . . . . . . 41 Leu N 17047 1 32 . 1 1 47 47 MET N N 15 0.92 0.04 . . . . . . . . . 1 . . 0.92 0.04 . . . . . . 42 Met N 17047 1 33 . 1 1 48 48 LEU N N 15 0.83 0.01 . . . . . . . . . 1 . . 0.83 0.01 . . . . . . 43 Leu N 17047 1 34 . 1 1 51 51 ASP N N 15 0.89 0.01 . . . . . . . . . 1 . . 0.89 0.01 . . . . . . 46 Asp N 17047 1 35 . 1 1 52 52 GLU N N 15 0.92 0.03 . . . . . . . . . 1 . . 0.92 0.03 . . . . . . 47 Glu N 17047 1 36 . 1 1 53 53 ARG N N 15 0.86 0.01 25.20 2.39 . . . . 0.87 0.34 . 4 . . 0.86 0.01 . . . . . . 48 Arg N 17047 1 37 . 1 1 54 54 GLU N N 15 0.88 0.03 . . . . . . . . . 1 . . 0.88 0.03 . . . . . . 49 Glu N 17047 1 38 . 1 1 55 55 ALA N N 15 0.87 0.01 . . . . . . . . . 1 . . 0.87 0.01 . . . . . . 50 Ala N 17047 1 39 . 1 1 56 56 LEU N N 15 0.80 0.02 . . . . . . 2.05 0.42 . 3 . . 0.80 0.02 . . . . . . 51 Leu N 17047 1 40 . 1 1 57 57 GLY N N 15 0.87 0.02 . . . . . . . . . 1 . . 0.87 0.02 . . . . . . 52 Gly N 17047 1 41 . 1 1 59 59 ARG N N 15 0.91 0.01 . . . . . . . . . 1 . . 0.91 0.01 . . . . . . 54 Arg N 17047 1 42 . 1 1 60 60 VAL N N 15 0.93 0.01 . . . . . . . . . 1 . . 0.93 0.01 . . . . . . 55 Val N 17047 1 43 . 1 1 61 61 ARG N N 15 0.92 0.02 . . . . . . . . . 1 . . 0.92 0.02 . . . . . . 56 Arg N 17047 1 44 . 1 1 63 63 VAL N N 15 0.91 0.04 . . . . . . . . . 1 . . 0.91 0.04 . . . . . . 58 Val N 17047 1 45 . 1 1 64 64 GLU N N 15 0.89 0.01 . . . . . . . . . 1 . . 0.89 0.01 . . . . . . 59 Glu N 17047 1 46 . 1 1 65 65 GLU N N 15 0.95 0.00 . . . . . . . . . 1 . . 0.95 0.00 . . . . . . 60 Glu N 17047 1 47 . 1 1 66 66 LEU N N 15 0.91 0.01 . . . . . . . . . 1 . . 0.91 0.01 . . . . . . 61 Leu N 17047 1 48 . 1 1 67 67 LEU N N 15 0.89 0.01 . . . . . . . . . 1 . . 0.89 0.01 . . . . . . 62 Leu N 17047 1 49 . 1 1 68 68 ARG N N 15 0.88 0.01 . . . . . . . . . 1 . . 0.88 0.01 . . . . . . 63 Arg N 17047 1 50 . 1 1 69 69 GLY N N 15 0.83 0.00 . . . . . . . . . 1 . . 0.83 0.00 . . . . . . 64 Gly N 17047 1 51 . 1 1 70 70 GLU N N 15 0.82 0.02 17.00 2.93 . . . . . . . 2 . . 0.82 0.02 . . . . . . 65 Glu N 17047 1 52 . 1 1 72 72 SER N N 15 0.79 0.00 31.90 3.05 . . . . . . . 2 . . 0.79 0.00 . . . . . . 67 Ser N 17047 1 53 . 1 1 73 73 GLN N N 15 0.87 0.04 . . . . . . . . . 1 . . 0.87 0.04 . . . . . . 68 Gln N 17047 1 54 . 1 1 75 75 GLU N N 15 0.87 0.03 48.60 27.10 . . . . . . . 2 . . 0.87 0.03 . . . . . . 70 Glu N 17047 1 55 . 1 1 76 76 LEU N N 15 0.83 0.01 720.00 99.70 . . . . . . . 5 0.90 0.01 0.92 0.01 . . . . . . 71 Leu N 17047 1 56 . 1 1 79 79 GLU N N 15 0.78 0.01 1270.00 325.00 . . . . . . . 5 0.81 0.01 0.95 0.01 . . . . . . 74 Glu N 17047 1 57 . 1 1 80 80 LEU N N 15 0.90 0.01 . . . . . . . . . 1 . . 0.90 0.01 . . . . . . 75 Leu N 17047 1 58 . 1 1 81 81 GLY N N 15 0.87 0.05 33.40 442.00 . . . . . . . 2 . . 0.87 0.05 . . . . . . 76 Gly N 17047 1 59 . 1 1 82 82 VAL N N 15 0.64 0.03 14.50 2.29 . . . . 2.43 0.48 . 4 . . 0.64 0.03 . . . . . . 77 Val N 17047 1 60 . 1 1 83 83 GLY N N 15 0.75 0.01 37.60 5.90 . . . . 0.83 0.20 . 4 . . 0.75 0.01 . . . . . . 78 Gly N 17047 1 61 . 1 1 89 89 ARG N N 15 0.90 0.00 . . . . . . . . . 1 . . 0.90 0.00 . . . . . . 84 Arg N 17047 1 62 . 1 1 90 90 GLY N N 15 0.91 0.05 . . . . . . . . . 1 . . 0.91 0.05 . . . . . . 85 Gly N 17047 1 63 . 1 1 91 91 SER N N 15 0.89 0.01 . . . . . . . . . 1 . . 0.89 0.01 . . . . . . 86 Ser N 17047 1 64 . 1 1 94 94 LEU N N 15 0.90 0.00 . . . . . . . . . 1 . . 0.90 0.00 . . . . . . 89 Leu N 17047 1 65 . 1 1 96 96 ALA N N 15 0.83 0.01 . . . . . . . . . 1 . . 0.83 0.01 . . . . . . 91 Ala N 17047 1 66 . 1 1 97 97 ALA N N 15 0.84 0.03 . . . . . . . . . 1 . . 0.84 0.03 . . . . . . 92 Ala N 17047 1 67 . 1 1 99 99 VAL N N 15 0.86 0.01 . . . . . . . . . 1 . . 0.86 0.01 . . . . . . 94 Val N 17047 1 68 . 1 1 101 101 LEU N N 15 0.90 0.02 . . . . . . . . . 1 . . 0.90 0.02 . . . . . . 96 Leu N 17047 1 69 . 1 1 102 102 ARG N N 15 0.85 0.02 56.80 121.00 . . . . . . . 2 . . 0.85 0.02 . . . . . . 97 Arg N 17047 1 70 . 1 1 103 103 GLN N N 15 0.82 0.03 12.20 4.11 . . . . 2.35 0.56 . 4 . . 0.82 0.03 . . . . . . 98 Gln N 17047 1 71 . 1 1 104 104 TRP N N 15 0.92 0.02 . . . . . . . . . 1 . . 0.92 0.02 . . . . . . 99 Trp N 17047 1 72 . 1 1 105 105 LEU N N 15 0.84 0.03 14.30 4.54 . . . . 1.63 0.36 . 4 . . 0.84 0.03 . . . . . . 100 Leu N 17047 1 73 . 1 1 106 106 GLU N N 15 0.93 0.00 . . . . . . . . . 1 . . 0.93 0.00 . . . . . . 101 Glu N 17047 1 74 . 1 1 107 107 GLU N N 15 0.89 0.00 . . . . . . . . . 1 . . 0.89 0.00 . . . . . . 102 Glu N 17047 1 75 . 1 1 108 108 VAL N N 15 0.91 0.02 . . . . . . . . . 1 . . 0.91 0.02 . . . . . . 103 Val N 17047 1 76 . 1 1 109 109 LEU N N 15 0.90 0.02 . . . . . . . . . 1 . . 0.90 0.02 . . . . . . 104 Leu N 17047 1 77 . 1 1 110 110 LEU N N 15 0.83 0.01 32.20 5.97 . . . . . . . 2 . . 0.83 0.01 . . . . . . 105 Leu N 17047 1 78 . 1 1 111 111 LYS N N 15 0.40 0.02 1080.00 83.80 . . . . . . . 5 0.75 0.05 0.54 0.05 . . . . . . 106 Lys N 17047 1 79 . 1 1 113 113 ASP N N 15 0.02 0.00 546.00 5.89 . . . . . . . 5 0.53 0.03 0.04 0.01 . . . . . . 108 Asp N 17047 1 stop_ save_