data_53705 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53705 _Entry.Title ; Characterization of Tryptolinophyllins from the Treefrog Boana boans Expands the Structural and Functional Diversity of the Trypytophyllin Family of Peptides ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-02 _Entry.Accession_date 2026-04-02 _Entry.Last_release_date 2026-04-02 _Entry.Original_release_date 2026-04-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shifts assignment for extracted and purified tryptolinophyllins and 4 synthetic tryptolinophyllins' _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.ORCID _Entry_author.Entry_ID 1 Karine Loth . . . 0000-0001-7058-8661 53705 2 Herve Meudal . . . 0000-0001-7058-8661 53705 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 5 53705 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 53705 '1H chemical shifts' 260 53705 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-04-17 . original BMRB . 53705 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53705 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Characterization of Tryptolinophyllins from the Treefrog Boana boans Expands the Structural and Functional Diversity of the Trypytophyllin Family of Peptides ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Benjamin LEFRANC . . . . 53705 1 2 Laurent COQUET . . . . 53705 1 3 Alexis DOUGHLA . . . . 53705 1 4 Herve MEUDAL . . . . 53705 1 5 Theophile RENWA . . . . 53705 1 6 Nicolas NALPAS . . . . 53705 1 7 Guillaume GABANT . . . . 53705 1 8 Christophe DUBESSY . . . . 53705 1 9 Pierre TUFFERY . . . . 53705 1 10 Karine LOTH . . . . 53705 1 11 'J Mickael' CONLON . . . . 53705 1 12 Jerome LEPRINCE . . . . 53705 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53705 _Assembly.ID 1 _Assembly.Name Tryptolinophyllin _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 Tryptolinophyllin 1 $entity_1 . . yes native yes yes . . . 53705 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53705 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XRPFPFL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TPI . 53705 1 2 . ARG . 53705 1 3 . PRO . 53705 1 4 . PHE . 53705 1 5 . PRO . 53705 1 6 . PHE . 53705 1 7 . LEU . 53705 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 . TPI 1 1 53705 1 . ARG 2 2 53705 1 . PRO 3 3 53705 1 . PHE 4 4 53705 1 . PRO 5 5 53705 1 . PHE 6 6 53705 1 . LEU 7 7 53705 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53705 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 317327 organism . 'Boana boans' 'Boana boans' . . Eukaryota Metazoa Boana boans . . . . . . . . . . . . . 53705 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53705 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 53705 1 2 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Diastereosiomer A / Amidated C-term' 53705 1 3 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Diastereoisomer B / Amidated C-term' 53705 1 4 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Diastereoisomer A / Corboxylic C-ter' 53705 1 5 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Diastereoisomer B / Corboxylic C-ter' 53705 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPI _Chem_comp.Entry_ID 53705 _Chem_comp.ID TPI _Chem_comp.Provenance PDB _Chem_comp.Name '4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TPI _Chem_comp.PDB_code TPI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TPI _Chem_comp.Number_atoms_all 46 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1 ; _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Formula 'C17 H17 F2 N2 O7 P' _Chem_comp.Formula_weight 430.297 _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 1BZC _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 ; InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1 ; InChI InChI 1.03 53705 TPI NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 53705 TPI NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c1)C(F)(F)[P](O)(O)=O SMILES CACTVS 3.341 53705 TPI O=C(N)C(NC(=O)c1ccc2c(c1)ccc(c2)C(F)(F)P(=O)(O)O)CCC(=O)O SMILES ACDLabs 10.04 53705 TPI OWWCIKSGGKYNHT-ZDUSSCGKSA-N InChIKey InChI 1.03 53705 TPI c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 53705 TPI c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53705 TPI 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 '(4S)-5-amino-4-[[6-(difluoro-phosphono-methyl)naphthalen-2-yl]carbonylamino]-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53705 TPI N~2~-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}carbonyl)-L-alpha-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 53705 TPI 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 P P P P . P . . N 0 . . . 1 N N . . . . -20.528 . 58.443 . 12.069 . -1.145 0.236 -5.750 1 . 53705 TPI O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . -20.441 . 56.979 . 11.460 . -2.372 -0.123 -4.773 2 . 53705 TPI O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -21.334 . 59.323 . 11.198 . -0.924 1.831 -5.770 3 . 53705 TPI O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -19.069 . 59.041 . 12.246 . -1.448 -0.237 -7.119 4 . 53705 TPI C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . -21.333 . 58.372 . 13.669 . 0.370 -0.578 -5.148 5 . 53705 TPI F1 F1 F1 F1 . F . . N 0 . . . 1 N N . . . . -21.442 . 59.627 . 14.164 . 1.455 -0.192 -5.942 6 . 53705 TPI F2 F2 F2 F2 . F . . N 0 . . . 1 N N . . . . -22.553 . 57.871 . 13.466 . 0.212 -1.967 -5.218 7 . 53705 TPI C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . -20.874 . 56.131 . 14.847 . 0.096 -0.917 -2.707 8 . 53705 TPI C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . -20.617 . 57.514 . 14.715 . 0.624 -0.173 -3.718 9 . 53705 TPI C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . -19.725 . 58.145 . 15.601 . 1.395 0.955 -3.452 10 . 53705 TPI C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . -19.100 . 57.425 . 16.618 . 1.643 1.348 -2.173 11 . 53705 TPI C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . -18.754 . 55.357 . 17.817 . 1.346 0.986 0.228 12 . 53705 TPI C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . -18.998 . 53.991 . 18.000 . 0.813 0.226 1.255 13 . 53705 TPI C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . -19.862 . 53.313 . 17.108 . 0.036 -0.911 0.974 14 . 53705 TPI C9 C9 C9 C9 . C . . N 0 . . . 1 Y N . . . . -20.489 . 54.016 . 16.050 . -0.202 -1.291 -0.306 15 . 53705 TPI C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . -20.244 . 55.395 . 15.879 . 0.329 -0.544 -1.373 16 . 53705 TPI C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . -19.365 . 56.059 . 16.766 . 1.115 0.605 -1.102 17 . 53705 TPI C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . -18.324 . 53.268 . 19.156 . 1.058 0.617 2.659 18 . 53705 TPI O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -17.608 . 53.925 . 19.900 . 1.729 1.600 2.908 19 . 53705 TPI N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . -18.539 . 51.832 . 19.352 . 0.537 -0.115 3.664 20 . 53705 TPI C13 C13 C13 C13 . C . . S 0 . . . 1 N N . . . . -17.824 . 51.253 . 20.500 . 0.780 0.272 5.055 21 . 53705 TPI C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . -16.323 . 51.418 . 20.518 . 2.034 -0.398 5.553 22 . 53705 TPI N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . -15.724 . 52.071 . 21.663 . 2.399 -1.597 5.056 23 . 53705 TPI O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -15.621 . 50.987 . 19.617 . 2.715 0.140 6.399 24 . 53705 TPI C15 C15 C15 C15 . C . . N 0 . . . 1 N N . . . . -18.142 . 49.748 . 20.641 . -0.406 -0.159 5.919 25 . 53705 TPI C16 C16 C16 C16 . C . . N 0 . . . 1 N N . . . . -19.628 . 49.505 . 20.944 . -1.679 0.522 5.415 26 . 53705 TPI C17 C17 C17 C17 . C . . N 0 . . . 1 N N . . . . -19.866 . 48.031 . 21.082 . -2.848 0.097 6.266 27 . 53705 TPI O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . -21.139 . 47.677 . 21.233 . -2.679 -0.672 7.182 28 . 53705 TPI O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . -18.955 . 47.204 . 21.068 . -4.076 0.573 6.006 29 . 53705 TPI HO11 HO11 HO11 1HO1 . H . . N 0 . . . 0 N N . . . . -19.922 . 56.413 . 12.020 . -3.152 0.326 -5.127 30 . 53705 TPI HO21 HO21 HO21 1HO2 . H . . N 0 . . . 0 N N . . . . -21.386 . 60.198 . 11.562 . -0.731 2.098 -4.861 31 . 53705 TPI H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . -21.563 . 55.628 . 14.147 . -0.499 -1.790 -2.929 32 . 53705 TPI H41 H41 H41 1H4 . H . . N 0 . . . 1 N N . . . . -19.512 . 59.222 . 15.496 . 1.803 1.526 -4.273 33 . 53705 TPI H51 H51 H51 1H5 . H . . N 0 . . . 1 N N . . . . -18.399 . 57.933 . 17.301 . 2.243 2.225 -1.981 34 . 53705 TPI H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . -18.074 . 55.884 . 18.507 . 1.938 1.861 0.448 35 . 53705 TPI H81 H81 H81 1H8 . H . . N 0 . . . 1 N N . . . . -20.047 . 52.233 . 17.237 . -0.374 -1.491 1.787 36 . 53705 TPI H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . -21.168 . 53.489 . 15.358 . -0.800 -2.167 -0.507 37 . 53705 TPI HN11 HN11 HN11 1HN1 . H . . N 0 . . . 0 N N . . . . -19.138 . 51.279 . 18.738 . 0.002 -0.899 3.465 38 . 53705 TPI H131 H131 H131 1H13 . H . . N 0 . . . 0 N N . . . . -18.207 . 51.851 . 21.359 . 0.899 1.354 5.116 39 . 53705 TPI HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . -16.310 . 52.431 . 22.415 . 3.206 -2.029 5.376 40 . 53705 TPI HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . -14.710 . 52.182 . 21.675 . 1.852 -2.029 4.382 41 . 53705 TPI H151 H151 H151 1H15 . H . . N 0 . . . 0 N N . . . . -17.812 . 49.177 . 19.741 . -0.524 -1.240 5.859 42 . 53705 TPI H152 H152 H152 2H15 . H . . N 0 . . . 0 N N . . . . -17.487 . 49.264 . 21.403 . -0.225 0.129 6.955 43 . 53705 TPI H161 H161 H161 1H16 . H . . N 0 . . . 0 N N . . . . -19.977 . 50.076 . 21.835 . -1.560 1.604 5.475 44 . 53705 TPI H162 H162 H162 2H16 . H . . N 0 . . . 0 N N . . . . -20.297 . 49.973 . 20.185 . -1.859 0.234 4.379 45 . 53705 TPI HO71 HO71 HO71 1HO7 . H . . N 0 . . . 0 N N . . . . -19.105 . 46.270 . 21.155 . -4.825 0.300 6.552 46 . 53705 TPI 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 P O1 N N 1 . 53705 TPI 2 . SING P O2 N N 2 . 53705 TPI 3 . DOUB P O3 N N 3 . 53705 TPI 4 . SING P C1 N N 4 . 53705 TPI 5 . SING O1 HO11 N N 5 . 53705 TPI 6 . SING O2 HO21 N N 6 . 53705 TPI 7 . SING C1 F1 N N 7 . 53705 TPI 8 . SING C1 F2 N N 8 . 53705 TPI 9 . SING C1 C3 N N 9 . 53705 TPI 10 . DOUB C2 C3 Y N 10 . 53705 TPI 11 . SING C2 C10 Y N 11 . 53705 TPI 12 . SING C2 H21 N N 12 . 53705 TPI 13 . SING C3 C4 Y N 13 . 53705 TPI 14 . DOUB C4 C5 Y N 14 . 53705 TPI 15 . SING C4 H41 N N 15 . 53705 TPI 16 . SING C5 C11 Y N 16 . 53705 TPI 17 . SING C5 H51 N N 17 . 53705 TPI 18 . DOUB C6 C7 Y N 18 . 53705 TPI 19 . SING C6 C11 Y N 19 . 53705 TPI 20 . SING C6 H61 N N 20 . 53705 TPI 21 . SING C7 C8 Y N 21 . 53705 TPI 22 . SING C7 C12 N N 22 . 53705 TPI 23 . DOUB C8 C9 Y N 23 . 53705 TPI 24 . SING C8 H81 N N 24 . 53705 TPI 25 . SING C9 C10 Y N 25 . 53705 TPI 26 . SING C9 H91 N N 26 . 53705 TPI 27 . DOUB C10 C11 Y N 27 . 53705 TPI 28 . DOUB C12 O4 N N 28 . 53705 TPI 29 . SING C12 N1 N N 29 . 53705 TPI 30 . SING N1 C13 N N 30 . 53705 TPI 31 . SING N1 HN11 N N 31 . 53705 TPI 32 . SING C13 C14 N N 32 . 53705 TPI 33 . SING C13 C15 N N 33 . 53705 TPI 34 . SING C13 H131 N N 34 . 53705 TPI 35 . SING C14 N2 N N 35 . 53705 TPI 36 . DOUB C14 O5 N N 36 . 53705 TPI 37 . SING N2 HN21 N N 37 . 53705 TPI 38 . SING N2 HN22 N N 38 . 53705 TPI 39 . SING C15 C16 N N 39 . 53705 TPI 40 . SING C15 H151 N N 40 . 53705 TPI 41 . SING C15 H152 N N 41 . 53705 TPI 42 . SING C16 C17 N N 42 . 53705 TPI 43 . SING C16 H161 N N 43 . 53705 TPI 44 . SING C16 H162 N N 44 . 53705 TPI 45 . DOUB C17 O6 N N 45 . 53705 TPI 46 . SING C17 O7 N N 46 . 53705 TPI 47 . SING O7 HO71 N N 47 . 53705 TPI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53705 _Sample.ID 1 _Sample.Name tryptolinophyllin _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system chloroform _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 Tryptolinophyllin-extracted 'natural abundance' . . 1 $entity_1 . . 1.35 1.2 1.5 mM . . . . 53705 1 2 Tryptolinophyllin-synth-NH2-A 'natural abundance' . . 1 $entity_1 . . 1.35 1.2 1.5 mM . . . . 53705 1 3 Tryptolinophyllin-synth-NH2-B 'natural abundance' . . 1 $entity_1 . . 1.35 1.2 1.5 mM . . . . 53705 1 4 Tryptolinophyllin-synth-OH-A 'natural abundance' . . 1 $entity_1 . . 1.35 1.2 1.5 mM . . . . 53705 1 5 Tryptolinophyllin-synth-OH-B 'natural abundance' . . 1 $entity_1 . . 1.35 1.2 1.5 mM . . . . 53705 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53705 _Sample_condition_list.ID 1 _Sample_condition_list.Name tryptolinophyllin _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 temperature 298 . K 53705 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53705 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53705 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53705 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53705 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53705 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectro _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53705 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53705 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53705 1 3 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53705 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53705 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CD3OD _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 CDCl3 'methyl carbons' . . . . ppm 49.86 internal direct 1 . . . . . 53705 1 H 1 CDCl3 'methyl protons' . . . . ppm 3.34 internal direct 1 . . . . . 53705 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Trypto-extracted _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 $chem_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 '1D 1H' . . . 53705 1 2 '2D 1H-1H TOCSY' . . . 53705 1 3 '2D 1H-13C HSQC' . . . 53705 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53705 1 2 $software_2 . . 53705 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TPI H5 H 1 7.49 0 . . . . . . . 1 TPI H5 . 53705 1 2 . 1 . 1 1 1 TPI H6 H 1 7.06 0 . . . . . . . 1 TPI H6 . 53705 1 3 . 1 . 1 1 1 TPI H7 H 1 7.15 0 . . . . . . . 1 TPI H7 . 53705 1 4 . 1 . 1 1 1 TPI H8 H 1 7.35 0 . . . . . . . 1 TPI H8 . 53705 1 5 . 1 . 1 1 1 TPI H9 H 1 10.55 0 . . . . . . . 1 TPI H9 . 53705 1 6 . 1 . 1 1 1 TPI H12 H 1 4.44 0 . . . . . . . 1 TPI H12 . 53705 1 7 . 1 . 1 1 1 TPI H13 H 1 4.44 0 . . . . . . . 1 TPI H13 . 53705 1 8 . 1 . 1 1 1 TPI HA H 1 4.27 0 . . . . . . . 1 TPI HA . 53705 1 9 . 1 . 1 1 1 TPI HB1 H 1 3.50 0 . . . . . . . 1 TPI HB1 . 53705 1 10 . 1 . 1 1 1 TPI HB2 H 1 3.07 0 . . . . . . . 1 TPI HB2 . 53705 1 11 . 1 . 1 1 1 TPI C1 C 13 42.87 0 . . . . . . . 1 TPI C1 . 53705 1 12 . 1 . 1 1 1 TPI C5 C 13 119.33 0 . . . . . . . 1 TPI C5 . 53705 1 13 . 1 . 1 1 1 TPI C6 C 13 121.02 0 . . . . . . . 1 TPI C6 . 53705 1 14 . 1 . 1 1 1 TPI C7 C 13 123.88 0 . . . . . . . 1 TPI C7 . 53705 1 15 . 1 . 1 1 1 TPI C8 C 13 112.91 0 . . . . . . . 1 TPI C8 . 53705 1 16 . 1 . 1 1 1 TPI CA C 13 56.31 0 . . . . . . . 1 TPI CA . 53705 1 17 . 1 . 1 1 1 TPI CB C 13 23.65 0 . . . . . . . 1 TPI CB . 53705 1 18 . 1 . 1 2 2 ARG H H 1 8.67 0 . . . . . . . 2 ARG HN . 53705 1 19 . 1 . 1 2 2 ARG HA H 1 4.74 0 . . . . . . . 2 ARG HA . 53705 1 20 . 1 . 1 2 2 ARG HB2 H 1 1.96 0 . . . . . . . 2 ARG HB2 . 53705 1 21 . 1 . 1 2 2 ARG HB3 H 1 1.84 0 . . . . . . . 2 ARG HB3 . 53705 1 22 . 1 . 1 2 2 ARG HG2 H 1 1.72 0 . . . . . . . 2 ARG HG2 . 53705 1 23 . 1 . 1 2 2 ARG HG3 H 1 1.72 0 . . . . . . . 2 ARG HG3 . 53705 1 24 . 1 . 1 2 2 ARG HD2 H 1 3.23 0 . . . . . . . 2 ARG HD2 . 53705 1 25 . 1 . 1 2 2 ARG HD3 H 1 3.23 0 . . . . . . . 2 ARG HD3 . 53705 1 26 . 1 . 1 2 2 ARG HE H 1 7.87 0 . . . . . . . 2 ARG HE . 53705 1 27 . 1 . 1 2 2 ARG CA C 13 51.12 0 . . . . . . . 2 ARG CA . 53705 1 28 . 1 . 1 2 2 ARG CB C 13 28.15 0 . . . . . . . 2 ARG CB . 53705 1 29 . 1 . 1 2 2 ARG CG C 13 26.57 0 . . . . . . . 2 ARG CG . 53705 1 30 . 1 . 1 2 2 ARG CD C 13 42.86 0 . . . . . . . 2 ARG CD . 53705 1 31 . 1 . 1 3 3 PRO HA H 1 4.38 0 . . . . . . . 3 PRO HA . 53705 1 32 . 1 . 1 3 3 PRO HB2 H 1 2.10 0 . . . . . . . 3 PRO HB2 . 53705 1 33 . 1 . 1 3 3 PRO HB3 H 1 1.83 0 . . . . . . . 3 PRO HB3 . 53705 1 34 . 1 . 1 3 3 PRO HG2 H 1 1.93 0 . . . . . . . 3 PRO HG2 . 53705 1 35 . 1 . 1 3 3 PRO HG3 H 1 1.93 0 . . . . . . . 3 PRO HG3 . 53705 1 36 . 1 . 1 3 3 PRO HD2 H 1 3.75 0 . . . . . . . 3 PRO HD2 . 53705 1 37 . 1 . 1 3 3 PRO HD3 H 1 3.66 0 . . . . . . . 3 PRO HD3 . 53705 1 38 . 1 . 1 3 3 PRO CA C 13 60.51 0 . . . . . . . 3 PRO CA . 53705 1 39 . 1 . 1 3 3 PRO CB C 13 28.37 0 . . . . . . . 3 PRO CB . 53705 1 40 . 1 . 1 3 3 PRO CG C 13 26.52 0 . . . . . . . 3 PRO CG . 53705 1 41 . 1 . 1 3 3 PRO CD C 13 49.34 0 . . . . . . . 3 PRO CD . 53705 1 42 . 1 . 1 4 4 PHE H H 1 8.13 0 . . . . . . . 4 PHE HN . 53705 1 43 . 1 . 1 4 4 PHE HA H 1 4.79 0 . . . . . . . 4 PHE HA . 53705 1 44 . 1 . 1 4 4 PHE HB2 H 1 3.09 0 . . . . . . . 4 PHE HB2 . 53705 1 45 . 1 . 1 4 4 PHE HB3 H 1 2.95 0 . . . . . . . 4 PHE HB3 . 53705 1 46 . 1 . 1 4 4 PHE CA C 13 52.79 0 . . . . . . . 4 PHE CA . 53705 1 47 . 1 . 1 4 4 PHE CB C 13 37.04 0 . . . . . . . 4 PHE CB . 53705 1 48 . 1 . 1 5 5 PRO HA H 1 4.34 0 . . . . . . . 5 PRO HA . 53705 1 49 . 1 . 1 5 5 PRO HB2 H 1 2.05 0 . . . . . . . 5 PRO HB2 . 53705 1 50 . 1 . 1 5 5 PRO HB3 H 1 1.83 0 . . . . . . . 5 PRO HB3 . 53705 1 51 . 1 . 1 5 5 PRO HG2 H 1 1.91 0 . . . . . . . 5 PRO HG2 . 53705 1 52 . 1 . 1 5 5 PRO HG3 H 1 1.83 0 . . . . . . . 5 PRO HG3 . 53705 1 53 . 1 . 1 5 5 PRO HD2 H 1 3.72 0 . . . . . . . 5 PRO HD2 . 53705 1 54 . 1 . 1 5 5 PRO HD3 H 1 3.41 0 . . . . . . . 5 PRO HD3 . 53705 1 55 . 1 . 1 5 5 PRO CA C 13 60.76 0 . . . . . . . 5 PRO CA . 53705 1 56 . 1 . 1 5 5 PRO CB C 13 28.71 0 . . . . . . . 5 PRO CB . 53705 1 57 . 1 . 1 5 5 PRO CG C 13 26.45 0 . . . . . . . 5 PRO CG . 53705 1 58 . 1 . 1 5 5 PRO CD C 13 49.19 0 . . . . . . . 5 PRO CD . 53705 1 59 . 1 . 1 6 6 PHE H H 1 7.75 0 . . . . . . . 6 PHE HN . 53705 1 60 . 1 . 1 6 6 PHE HA H 1 4.67 0 . . . . . . . 6 PHE HA . 53705 1 61 . 1 . 1 6 6 PHE HB2 H 1 3.29 0 . . . . . . . 6 PHE HB2 . 53705 1 62 . 1 . 1 6 6 PHE HB3 H 1 3.02 0 . . . . . . . 6 PHE HB3 . 53705 1 63 . 1 . 1 6 6 PHE CA C 13 54.58 0 . . . . . . . 6 PHE CA . 53705 1 64 . 1 . 1 6 6 PHE CB C 13 37.00 0 . . . . . . . 6 PHE CB . 53705 1 65 . 1 . 1 7 7 LEU H H 1 8.03 0 . . . . . . . 7 LEU HN . 53705 1 66 . 1 . 1 7 7 LEU HA H 1 4.44 0 . . . . . . . 7 LEU HA . 53705 1 67 . 1 . 1 7 7 LEU HB2 H 1 1.68 0 . . . . . . . 7 LEU HB2 . 53705 1 68 . 1 . 1 7 7 LEU HB3 H 1 1.68 0 . . . . . . . 7 LEU HB3 . 53705 1 69 . 1 . 1 7 7 LEU HG H 1 1.72 0 . . . . . . . 7 LEU HG . 53705 1 70 . 1 . 1 7 7 LEU HD11 H 1 0.97 0 . . . . . . . 7 LEU HD1* . 53705 1 71 . 1 . 1 7 7 LEU HD12 H 1 0.97 0 . . . . . . . 7 LEU HD1* . 53705 1 72 . 1 . 1 7 7 LEU HD13 H 1 0.97 0 . . . . . . . 7 LEU HD1* . 53705 1 73 . 1 . 1 7 7 LEU HD21 H 1 0.96 0 . . . . . . . 7 LEU HD2* . 53705 1 74 . 1 . 1 7 7 LEU HD22 H 1 0.96 0 . . . . . . . 7 LEU HD2* . 53705 1 75 . 1 . 1 7 7 LEU HD23 H 1 0.96 0 . . . . . . . 7 LEU HD2* . 53705 1 76 . 1 . 1 7 7 LEU CA C 13 52.17 0 . . . . . . . 7 LEU CA . 53705 1 77 . 1 . 1 7 7 LEU CB C 13 41.57 0 . . . . . . . 7 LEU CB . 53705 1 78 . 1 . 1 7 7 LEU CG C 13 26.52 0 . . . . . . . 7 LEU CG . 53705 1 79 . 1 . 1 7 7 LEU CD1 C 13 24.21 0 . . . . . . . 7 LEU CD1 . 53705 1 80 . 1 . 1 7 7 LEU CD2 C 13 22.92 0 . . . . . . . 7 LEU CD2 . 53705 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name Trypto-synth-amidated-A _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 $chem_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 '1D 1H' . . . 53705 2 2 '2D 1H-1H TOCSY' . . . 53705 2 3 '2D 1H-13C HSQC' . . . 53705 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53705 2 2 $software_2 . . 53705 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TPI H5 H 1 7.47 0 . . . . . . . 1 TPI H5 . 53705 2 2 . 1 . 1 1 1 TPI H6 H 1 7.07 0 . . . . . . . 1 TPI H6 . 53705 2 3 . 1 . 1 1 1 TPI H7 H 1 7.16 0 . . . . . . . 1 TPI H7 . 53705 2 4 . 1 . 1 1 1 TPI H8 H 1 7.36 0 . . . . . . . 1 TPI H8 . 53705 2 5 . 1 . 1 1 1 TPI H9 H 1 10.60 0 . . . . . . . 1 TPI H9 . 53705 2 6 . 1 . 1 1 1 TPI H12 H 1 4.43 0 . . . . . . . 1 TPI H12 . 53705 2 7 . 1 . 1 1 1 TPI H13 H 1 4.43 0 . . . . . . . 1 TPI H13 . 53705 2 8 . 1 . 1 1 1 TPI HA H 1 4.20 0 . . . . . . . 1 TPI HA . 53705 2 9 . 1 . 1 1 1 TPI HB1 H 1 3.38 0 . . . . . . . 1 TPI HB1 . 53705 2 10 . 1 . 1 1 1 TPI HB2 H 1 3.07 0 . . . . . . . 1 TPI HB2 . 53705 2 11 . 1 . 1 1 1 TPI C1 C 13 42.77 0 . . . . . . . 1 TPI C1 . 53705 2 12 . 1 . 1 1 1 TPI C5 C 13 119.22 0 . . . . . . . 1 TPI C5 . 53705 2 13 . 1 . 1 1 1 TPI C6 C 13 121.17 0 . . . . . . . 1 TPI C6 . 53705 2 14 . 1 . 1 1 1 TPI C7 C 13 123.93 0 . . . . . . . 1 TPI C7 . 53705 2 15 . 1 . 1 1 1 TPI C8 C 13 112.99 0 . . . . . . . 1 TPI C8 . 53705 2 16 . 1 . 1 1 1 TPI CA C 13 56.21 0 . . . . . . . 1 TPI CA . 53705 2 17 . 1 . 1 1 1 TPI CB C 13 23.74 0 . . . . . . . 1 TPI CB . 53705 2 18 . 1 . 1 2 2 ARG H H 1 8.66 0 . . . . . . . 2 ARG HN . 53705 2 19 . 1 . 1 2 2 ARG HA H 1 4.76 0 . . . . . . . 2 ARG HA . 53705 2 20 . 1 . 1 2 2 ARG HB2 H 1 1.92 0 . . . . . . . 2 ARG HB2 . 53705 2 21 . 1 . 1 2 2 ARG HB3 H 1 1.78 0 . . . . . . . 2 ARG HB3 . 53705 2 22 . 1 . 1 2 2 ARG HG2 H 1 1.73 0 . . . . . . . 2 ARG HG2 . 53705 2 23 . 1 . 1 2 2 ARG HG3 H 1 1.73 0 . . . . . . . 2 ARG HG3 . 53705 2 24 . 1 . 1 2 2 ARG HD2 H 1 3.22 0 . . . . . . . 2 ARG HD2 . 53705 2 25 . 1 . 1 2 2 ARG HD3 H 1 3.22 0 . . . . . . . 2 ARG HD3 . 53705 2 26 . 1 . 1 2 2 ARG HE H 1 7.34 0 . . . . . . . 2 ARG HE . 53705 2 27 . 1 . 1 2 2 ARG CA C 13 50.89 0 . . . . . . . 2 ARG CA . 53705 2 28 . 1 . 1 2 2 ARG CB C 13 28.19 0 . . . . . . . 2 ARG CB . 53705 2 29 . 1 . 1 2 2 ARG CG C 13 26.40 0 . . . . . . . 2 ARG CG . 53705 2 30 . 1 . 1 2 2 ARG CD C 13 42.86 0 . . . . . . . 2 ARG CD . 53705 2 31 . 1 . 1 3 3 PRO HA H 1 4.44 0 . . . . . . . 3 PRO HA . 53705 2 32 . 1 . 1 3 3 PRO HB2 H 1 2.17 0 . . . . . . . 3 PRO HB2 . 53705 2 33 . 1 . 1 3 3 PRO HB3 H 1 1.92 0 . . . . . . . 3 PRO HB3 . 53705 2 34 . 1 . 1 3 3 PRO HG2 H 1 2.00 0 . . . . . . . 3 PRO HG2 . 53705 2 35 . 1 . 1 3 3 PRO HG3 H 1 2.00 0 . . . . . . . 3 PRO HG3 . 53705 2 36 . 1 . 1 3 3 PRO HD2 H 1 3.88 0 . . . . . . . 3 PRO HD2 . 53705 2 37 . 1 . 1 3 3 PRO HD3 H 1 3.69 0 . . . . . . . 3 PRO HD3 . 53705 2 38 . 1 . 1 3 3 PRO CA C 13 60.10 0 . . . . . . . 3 PRO CA . 53705 2 39 . 1 . 1 3 3 PRO CB C 13 29.12 0 . . . . . . . 3 PRO CB . 53705 2 40 . 1 . 1 3 3 PRO CG C 13 26.51 0 . . . . . . . 3 PRO CG . 53705 2 41 . 1 . 1 3 3 PRO CD C 13 49.39 0 . . . . . . . 3 PRO CD . 53705 2 42 . 1 . 1 4 4 PHE H H 1 8.30 0 . . . . . . . 4 PHE HN . 53705 2 43 . 1 . 1 4 4 PHE HA H 1 4.74 0 . . . . . . . 4 PHE HA . 53705 2 44 . 1 . 1 4 4 PHE HB2 H 1 3.12 0 . . . . . . . 4 PHE HB2 . 53705 2 45 . 1 . 1 4 4 PHE HB3 H 1 2.95 0 . . . . . . . 4 PHE HB3 . 53705 2 46 . 1 . 1 4 4 PHE CA C 13 53.27 0 . . . . . . . 4 PHE CA . 53705 2 47 . 1 . 1 4 4 PHE CB C 13 36.73 0 . . . . . . . 4 PHE CB . 53705 2 48 . 1 . 1 5 5 PRO HA H 1 4.38 0 . . . . . . . 5 PRO HA . 53705 2 49 . 1 . 1 5 5 PRO HB2 H 1 2.08 0 . . . . . . . 5 PRO HB2 . 53705 2 50 . 1 . 1 5 5 PRO HB3 H 1 1.87 0 . . . . . . . 5 PRO HB3 . 53705 2 51 . 1 . 1 5 5 PRO HG2 H 1 1.88 0 . . . . . . . 5 PRO HG2 . 53705 2 52 . 1 . 1 5 5 PRO HG3 H 1 1.88 0 . . . . . . . 5 PRO HG3 . 53705 2 53 . 1 . 1 5 5 PRO HD2 H 1 3.71 0 . . . . . . . 5 PRO HD2 . 53705 2 54 . 1 . 1 5 5 PRO HD3 H 1 3.39 0 . . . . . . . 5 PRO HD3 . 53705 2 55 . 1 . 1 5 5 PRO CA C 13 60.55 0 . . . . . . . 5 PRO CA . 53705 2 56 . 1 . 1 5 5 PRO CB C 13 28.72 0 . . . . . . . 5 PRO CB . 53705 2 57 . 1 . 1 5 5 PRO CG C 13 26.46 0 . . . . . . . 5 PRO CG . 53705 2 58 . 1 . 1 5 5 PRO CD C 13 49.23 0 . . . . . . . 5 PRO CD . 53705 2 59 . 1 . 1 6 6 PHE H H 1 7.97 0 . . . . . . . 6 PHE HN . 53705 2 60 . 1 . 1 6 6 PHE HA H 1 4.63 0 . . . . . . . 6 PHE HA . 53705 2 61 . 1 . 1 6 6 PHE HB2 H 1 3.20 0 . . . . . . . 6 PHE HB2 . 53705 2 62 . 1 . 1 6 6 PHE HB3 H 1 3.04 0 . . . . . . . 6 PHE HB3 . 53705 2 63 . 1 . 1 6 6 PHE CA C 13 54.97 0 . . . . . . . 6 PHE CA . 53705 2 64 . 1 . 1 6 6 PHE CB C 13 36.92 0 . . . . . . . 6 PHE CB . 53705 2 65 . 1 . 1 7 7 LEU H H 1 8.09 0 . . . . . . . 7 LEU HN . 53705 2 66 . 1 . 1 7 7 LEU HA H 1 4.4 0 . . . . . . . 7 LEU HA . 53705 2 67 . 1 . 1 7 7 LEU HB2 H 1 1.62 0 . . . . . . . 7 LEU HB2 . 53705 2 68 . 1 . 1 7 7 LEU HB3 H 1 1.62 0 . . . . . . . 7 LEU HB3 . 53705 2 69 . 1 . 1 7 7 LEU HG H 1 1.76 0 . . . . . . . 7 LEU HG . 53705 2 70 . 1 . 1 7 7 LEU HD11 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 2 71 . 1 . 1 7 7 LEU HD12 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 2 72 . 1 . 1 7 7 LEU HD13 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 2 73 . 1 . 1 7 7 LEU HD21 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 2 74 . 1 . 1 7 7 LEU HD22 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 2 75 . 1 . 1 7 7 LEU HD23 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 2 76 . 1 . 1 7 7 LEU CA C 13 51.65 0 . . . . . . . 7 LEU CA . 53705 2 77 . 1 . 1 7 7 LEU CB C 13 40.60 0 . . . . . . . 7 LEU CB . 53705 2 78 . 1 . 1 7 7 LEU CG C 13 26.41 0 . . . . . . . 7 LEU CG . 53705 2 79 . 1 . 1 7 7 LEU CD1 C 13 24.14 0 . . . . . . . 7 LEU CD1 . 53705 2 80 . 1 . 1 7 7 LEU CD2 C 13 22.50 0 . . . . . . . 7 LEU CD2 . 53705 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name Trypto-synth-amidated-B _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 $chem_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 '1D 1H' . . . 53705 3 2 '2D 1H-1H TOCSY' . . . 53705 3 3 '2D 1H-13C HSQC' . . . 53705 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53705 3 2 $software_2 . . 53705 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TPI H5 H 1 7.41 0 . . . . . . . 1 TPI H5 . 53705 3 2 . 1 . 1 1 1 TPI H6 H 1 7.01 0 . . . . . . . 1 TPI H6 . 53705 3 3 . 1 . 1 1 1 TPI H7 H 1 7.09 0 . . . . . . . 1 TPI H7 . 53705 3 4 . 1 . 1 1 1 TPI H8 H 1 7.31 0 . . . . . . . 1 TPI H8 . 53705 3 5 . 1 . 1 1 1 TPI H9 H 1 10.31 0 . . . . . . . 1 TPI H9 . 53705 3 6 . 1 . 1 1 1 TPI H12 H 1 4.21 0 . . . . . . . 1 TPI H12 . 53705 3 7 . 1 . 1 1 1 TPI H13 H 1 4.21 0 . . . . . . . 1 TPI H13 . 53705 3 8 . 1 . 1 1 1 TPI HA H 1 3.87 0 . . . . . . . 1 TPI HA . 53705 3 9 . 1 . 1 1 1 TPI HB1 H 1 3.17 0 . . . . . . . 1 TPI HB1 . 53705 3 10 . 1 . 1 1 1 TPI HB2 H 1 2.88 0 . . . . . . . 1 TPI HB2 . 53705 3 11 . 1 . 1 1 1 TPI C1 C 13 42.35 0 . . . . . . . 1 TPI C1 . 53705 3 12 . 1 . 1 1 1 TPI C5 C 13 118.97 0 . . . . . . . 1 TPI C5 . 53705 3 13 . 1 . 1 1 1 TPI C6 C 13 120.62 0 . . . . . . . 1 TPI C6 . 53705 3 14 . 1 . 1 1 1 TPI C7 C 13 123.93 0 . . . . . . . 1 TPI C7 . 53705 3 15 . 1 . 1 1 1 TPI C8 C 13 112.61 0 . . . . . . . 1 TPI C8 . 53705 3 16 . 1 . 1 1 1 TPI CA C 13 56.44 0 . . . . . . . 1 TPI CA . 53705 3 17 . 1 . 1 1 1 TPI CB C 13 24.61 0 . . . . . . . 1 TPI CB . 53705 3 18 . 1 . 1 2 2 ARG H H 1 8.40 0 . . . . . . . 2 ARG HN . 53705 3 19 . 1 . 1 2 2 ARG HA H 1 4.77 0 . . . . . . . 2 ARG HA . 53705 3 20 . 1 . 1 2 2 ARG HB2 H 1 1.90 0 . . . . . . . 2 ARG HB2 . 53705 3 21 . 1 . 1 2 2 ARG HB3 H 1 1.73 0 . . . . . . . 2 ARG HB3 . 53705 3 22 . 1 . 1 2 2 ARG HG2 H 1 1.69 0 . . . . . . . 2 ARG HG2 . 53705 3 23 . 1 . 1 2 2 ARG HG3 H 1 1.69 0 . . . . . . . 2 ARG HG3 . 53705 3 24 . 1 . 1 2 2 ARG HD2 H 1 3.21 0 . . . . . . . 2 ARG HD2 . 53705 3 25 . 1 . 1 2 2 ARG HD3 H 1 3.21 0 . . . . . . . 2 ARG HD3 . 53705 3 26 . 1 . 1 2 2 ARG HE H 1 7.31 0 . . . . . . . 2 ARG HE . 53705 3 27 . 1 . 1 2 2 ARG CA C 13 50.48 0 . . . . . . . 2 ARG CA . 53705 3 28 . 1 . 1 2 2 ARG CB C 13 28.25 0 . . . . . . . 2 ARG CB . 53705 3 29 . 1 . 1 2 2 ARG CG C 13 26.26 0 . . . . . . . 2 ARG CG . 53705 3 30 . 1 . 1 2 2 ARG CD C 13 42.85 0 . . . . . . . 2 ARG CD . 53705 3 31 . 1 . 1 3 3 PRO HA H 1 4.44 0 . . . . . . . 3 PRO HA . 53705 3 32 . 1 . 1 3 3 PRO HB2 H 1 2.15 0 . . . . . . . 3 PRO HB2 . 53705 3 33 . 1 . 1 3 3 PRO HB3 H 1 1.89 0 . . . . . . . 3 PRO HB3 . 53705 3 34 . 1 . 1 3 3 PRO HG2 H 1 1.97 0 . . . . . . . 3 PRO HG2 . 53705 3 35 . 1 . 1 3 3 PRO HG3 H 1 1.97 0 . . . . . . . 3 PRO HG3 . 53705 3 36 . 1 . 1 3 3 PRO HD2 H 1 3.77 0 . . . . . . . 3 PRO HD2 . 53705 3 37 . 1 . 1 3 3 PRO HD3 H 1 3.65 0 . . . . . . . 3 PRO HD3 . 53705 3 38 . 1 . 1 3 3 PRO CA C 13 60.08 0 . . . . . . . 3 PRO CA . 53705 3 39 . 1 . 1 3 3 PRO CB C 13 29.09 0 . . . . . . . 3 PRO CB . 53705 3 40 . 1 . 1 3 3 PRO CG C 13 26.49 0 . . . . . . . 3 PRO CG . 53705 3 41 . 1 . 1 3 3 PRO CD C 13 49.30 0 . . . . . . . 3 PRO CD . 53705 3 42 . 1 . 1 4 4 PHE H H 1 8.32 0 . . . . . . . 4 PHE HN . 53705 3 43 . 1 . 1 4 4 PHE HA H 1 4.73 0 . . . . . . . 4 PHE HA . 53705 3 44 . 1 . 1 4 4 PHE HB2 H 1 3.12 0 . . . . . . . 4 PHE HB2 . 53705 3 45 . 1 . 1 4 4 PHE HB3 H 1 2.97 0 . . . . . . . 4 PHE HB3 . 53705 3 46 . 1 . 1 4 4 PHE CA C 13 53.36 0 . . . . . . . 4 PHE CA . 53705 3 47 . 1 . 1 4 4 PHE CB C 13 36.73 0 . . . . . . . 4 PHE CB . 53705 3 48 . 1 . 1 5 5 PRO HA H 1 4.37 0 . . . . . . . 5 PRO HA . 53705 3 49 . 1 . 1 5 5 PRO HB2 H 1 2.09 0 . . . . . . . 5 PRO HB2 . 53705 3 50 . 1 . 1 5 5 PRO HB3 H 1 1.86 0 . . . . . . . 5 PRO HB3 . 53705 3 51 . 1 . 1 5 5 PRO HG2 H 1 1.88 0 . . . . . . . 5 PRO HG2 . 53705 3 52 . 1 . 1 5 5 PRO HG3 H 1 1.88 0 . . . . . . . 5 PRO HG3 . 53705 3 53 . 1 . 1 5 5 PRO HD2 H 1 3.72 0 . . . . . . . 5 PRO HD2 . 53705 3 54 . 1 . 1 5 5 PRO HD3 H 1 3.38 0 . . . . . . . 5 PRO HD3 . 53705 3 55 . 1 . 1 5 5 PRO CA C 13 60.62 0 . . . . . . . 5 PRO CA . 53705 3 56 . 1 . 1 5 5 PRO CB C 13 28.72 0 . . . . . . . 5 PRO CB . 53705 3 57 . 1 . 1 5 5 PRO CG C 13 26.45 0 . . . . . . . 5 PRO CG . 53705 3 58 . 1 . 1 5 5 PRO CD C 13 49.23 0 . . . . . . . 5 PRO CD . 53705 3 59 . 1 . 1 6 6 PHE H H 1 7.96 0 . . . . . . . 6 PHE HN . 53705 3 60 . 1 . 1 6 6 PHE HA H 1 4.63 0 . . . . . . . 6 PHE HA . 53705 3 61 . 1 . 1 6 6 PHE HB2 H 1 3.21 0 . . . . . . . 6 PHE HB2 . 53705 3 62 . 1 . 1 6 6 PHE HB3 H 1 3.05 0 . . . . . . . 6 PHE HB3 . 53705 3 63 . 1 . 1 6 6 PHE CA C 13 55.02 0 . . . . . . . 6 PHE CA . 53705 3 64 . 1 . 1 6 6 PHE CB C 13 36.89 0 . . . . . . . 6 PHE CB . 53705 3 65 . 1 . 1 7 7 LEU H H 1 8.08 0 . . . . . . . 7 LEU HN . 53705 3 66 . 1 . 1 7 7 LEU HA H 1 4.40 0 . . . . . . . 7 LEU HA . 53705 3 67 . 1 . 1 7 7 LEU HB2 H 1 1.62 0 . . . . . . . 7 LEU HB2 . 53705 3 68 . 1 . 1 7 7 LEU HB3 H 1 1.62 0 . . . . . . . 7 LEU HB3 . 53705 3 69 . 1 . 1 7 7 LEU HG H 1 1.64 0 . . . . . . . 7 LEU HG . 53705 3 70 . 1 . 1 7 7 LEU HD11 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 3 71 . 1 . 1 7 7 LEU HD12 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 3 72 . 1 . 1 7 7 LEU HD13 H 1 0.96 0 . . . . . . . 7 LEU HD1* . 53705 3 73 . 1 . 1 7 7 LEU HD21 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 3 74 . 1 . 1 7 7 LEU HD22 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 3 75 . 1 . 1 7 7 LEU HD23 H 1 0.92 0 . . . . . . . 7 LEU HD2* . 53705 3 76 . 1 . 1 7 7 LEU CA C 13 51.65 0 . . . . . . . 7 LEU CA . 53705 3 77 . 1 . 1 7 7 LEU CB C 13 40.58 0 . . . . . . . 7 LEU CB . 53705 3 78 . 1 . 1 7 7 LEU CG C 13 26.55 0 . . . . . . . 7 LEU CG . 53705 3 79 . 1 . 1 7 7 LEU CD1 C 13 24.13 0 . . . . . . . 7 LEU CD1 . 53705 3 80 . 1 . 1 7 7 LEU CD2 C 13 22.51 0 . . . . . . . 7 LEU CD2 . 53705 3 stop_ save_ save_assigned_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name Trypto-synth-carboxylic-A _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 $chem_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 '1D 1H' . . . 53705 4 2 '2D 1H-1H TOCSY' . . . 53705 4 3 '2D 1H-13C HSQC' . . . 53705 4 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53705 4 2 $software_2 . . 53705 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TPI H5 H 1 7.49 0 . . . . . . . 1 TPI H5 . 53705 4 2 . 1 . 1 1 1 TPI H6 H 1 7.08 0 . . . . . . . 1 TPI H6 . 53705 4 3 . 1 . 1 1 1 TPI H7 H 1 7.18 0 . . . . . . . 1 TPI H7 . 53705 4 4 . 1 . 1 1 1 TPI H8 H 1 7.38 0 . . . . . . . 1 TPI H8 . 53705 4 5 . 1 . 1 1 1 TPI H9 H 1 10.68 0 . . . . . . . 1 TPI H9 . 53705 4 6 . 1 . 1 1 1 TPI H12 H 1 3.45 0 . . . . . . . 1 TPI H12 . 53705 4 7 . 1 . 1 1 1 TPI H13 H 1 3.45 0 . . . . . . . 1 TPI H13 . 53705 4 8 . 1 . 1 1 1 TPI HA H 1 4.32 0 . . . . . . . 1 TPI HA . 53705 4 9 . 1 . 1 1 1 TPI HB1 H 1 3.45 0 . . . . . . . 1 TPI HB1 . 53705 4 10 . 1 . 1 1 1 TPI HB2 H 1 3.12 0 . . . . . . . 1 TPI HB2 . 53705 4 11 . 1 . 1 1 1 TPI C1 C 13 42.65 0 . . . . . . . 1 TPI C1 . 53705 4 12 . 1 . 1 1 1 TPI C5 C 13 119.32 0 . . . . . . . 1 TPI C5 . 53705 4 13 . 1 . 1 1 1 TPI C6 C 13 121.12 0 . . . . . . . 1 TPI C6 . 53705 4 14 . 1 . 1 1 1 TPI C7 C 13 124.13 0 . . . . . . . 1 TPI C7 . 53705 4 15 . 1 . 1 1 1 TPI C8 C 13 113.07 0 . . . . . . . 1 TPI C8 . 53705 4 16 . 1 . 1 1 1 TPI CA C 13 56.09 0 . . . . . . . 1 TPI CA . 53705 4 17 . 1 . 1 1 1 TPI CB C 13 23.50 0 . . . . . . . 1 TPI CB . 53705 4 18 . 1 . 1 2 2 ARG H H 1 8.75 0 . . . . . . . 2 ARG HN . 53705 4 19 . 1 . 1 2 2 ARG HA H 1 4.74 0 . . . . . . . 2 ARG HA . 53705 4 20 . 1 . 1 2 2 ARG HB2 H 1 1.93 0 . . . . . . . 2 ARG HB2 . 53705 4 21 . 1 . 1 2 2 ARG HB3 H 1 1.78 0 . . . . . . . 2 ARG HB3 . 53705 4 22 . 1 . 1 2 2 ARG HG2 H 1 1.73 0 . . . . . . . 2 ARG HG2 . 53705 4 23 . 1 . 1 2 2 ARG HG3 H 1 1.73 0 . . . . . . . 2 ARG HG3 . 53705 4 24 . 1 . 1 2 2 ARG HD2 H 1 3.22 0 . . . . . . . 2 ARG HD2 . 53705 4 25 . 1 . 1 2 2 ARG HD3 H 1 3.22 0 . . . . . . . 2 ARG HD3 . 53705 4 26 . 1 . 1 2 2 ARG HE H 1 7.37 0 . . . . . . . 2 ARG HE . 53705 4 27 . 1 . 1 2 2 ARG CA C 13 51.16 0 . . . . . . . 2 ARG CA . 53705 4 28 . 1 . 1 2 2 ARG CB C 13 28.05 0 . . . . . . . 2 ARG CB . 53705 4 29 . 1 . 1 2 2 ARG CG C 13 26.51 0 . . . . . . . 2 ARG CG . 53705 4 30 . 1 . 1 2 2 ARG CD C 13 42.86 0 . . . . . . . 2 ARG CD . 53705 4 31 . 1 . 1 3 3 PRO HA H 1 4.43 0 . . . . . . . 3 PRO HA . 53705 4 32 . 1 . 1 3 3 PRO HB2 H 1 2.17 0 . . . . . . . 3 PRO HB2 . 53705 4 33 . 1 . 1 3 3 PRO HB3 H 1 1.91 0 . . . . . . . 3 PRO HB3 . 53705 4 34 . 1 . 1 3 3 PRO HG2 H 1 2.00 0 . . . . . . . 3 PRO HG2 . 53705 4 35 . 1 . 1 3 3 PRO HG3 H 1 2.00 0 . . . . . . . 3 PRO HG3 . 53705 4 36 . 1 . 1 3 3 PRO HD2 H 1 3.88 0 . . . . . . . 3 PRO HD2 . 53705 4 37 . 1 . 1 3 3 PRO HD3 H 1 3.69 0 . . . . . . . 3 PRO HD3 . 53705 4 38 . 1 . 1 3 3 PRO CA C 13 60.21 0 . . . . . . . 3 PRO CA . 53705 4 39 . 1 . 1 3 3 PRO CB C 13 29.09 0 . . . . . . . 3 PRO CB . 53705 4 40 . 1 . 1 3 3 PRO CG C 13 26.50 0 . . . . . . . 3 PRO CG . 53705 4 41 . 1 . 1 3 3 PRO CD C 13 49.41 0 . . . . . . . 3 PRO CD . 53705 4 42 . 1 . 1 4 4 PHE H H 1 8.24 0 . . . . . . . 4 PHE HN . 53705 4 43 . 1 . 1 4 4 PHE HA H 1 4.76 0 . . . . . . . 4 PHE HA . 53705 4 44 . 1 . 1 4 4 PHE HB2 H 1 3.11 0 . . . . . . . 4 PHE HB2 . 53705 4 45 . 1 . 1 4 4 PHE HB3 H 1 2.92 0 . . . . . . . 4 PHE HB3 . 53705 4 46 . 1 . 1 4 4 PHE CA C 13 53.07 0 . . . . . . . 4 PHE CA . 53705 4 47 . 1 . 1 4 4 PHE CB C 13 36.81 0 . . . . . . . 4 PHE CB . 53705 4 48 . 1 . 1 5 5 PRO HA H 1 4.40 0 . . . . . . . 5 PRO HA . 53705 4 49 . 1 . 1 5 5 PRO HB2 H 1 2.06 0 . . . . . . . 5 PRO HB2 . 53705 4 50 . 1 . 1 5 5 PRO HB3 H 1 1.89 0 . . . . . . . 5 PRO HB3 . 53705 4 51 . 1 . 1 5 5 PRO HG2 H 1 1.89 0 . . . . . . . 5 PRO HG2 . 53705 4 52 . 1 . 1 5 5 PRO HG3 H 1 1.83 0 . . . . . . . 5 PRO HG3 . 53705 4 53 . 1 . 1 5 5 PRO HD2 H 1 3.70 0 . . . . . . . 5 PRO HD2 . 53705 4 54 . 1 . 1 5 5 PRO HD3 H 1 3.38 0 . . . . . . . 5 PRO HD3 . 53705 4 55 . 1 . 1 5 5 PRO CA C 13 60.51 0 . . . . . . . 5 PRO CA . 53705 4 56 . 1 . 1 5 5 PRO CB C 13 28.70 0 . . . . . . . 5 PRO CB . 53705 4 57 . 1 . 1 5 5 PRO CG C 13 26.41 0 . . . . . . . 5 PRO CG . 53705 4 58 . 1 . 1 5 5 PRO CD C 13 49.21 0 . . . . . . . 5 PRO CD . 53705 4 59 . 1 . 1 6 6 PHE H H 1 7.81 0 . . . . . . . 6 PHE HN . 53705 4 60 . 1 . 1 6 6 PHE HA H 1 4.69 0 . . . . . . . 6 PHE HA . 53705 4 61 . 1 . 1 6 6 PHE HB2 H 1 3.22 0 . . . . . . . 6 PHE HB2 . 53705 4 62 . 1 . 1 6 6 PHE HB3 H 1 2.98 0 . . . . . . . 6 PHE HB3 . 53705 4 63 . 1 . 1 6 6 PHE CA C 13 54.42 0 . . . . . . . 6 PHE CA . 53705 4 64 . 1 . 1 6 6 PHE CB C 13 37.31 0 . . . . . . . 6 PHE CB . 53705 4 65 . 1 . 1 7 7 LEU H H 1 8.29 0 . . . . . . . 7 LEU HN . 53705 4 66 . 1 . 1 7 7 LEU HA H 1 4.47 0 . . . . . . . 7 LEU HA . 53705 4 67 . 1 . 1 7 7 LEU HB2 H 1 1.67 0 . . . . . . . 7 LEU HB2 . 53705 4 68 . 1 . 1 7 7 LEU HB3 H 1 1.67 0 . . . . . . . 7 LEU HB3 . 53705 4 69 . 1 . 1 7 7 LEU HG H 1 1.73 0 . . . . . . . 7 LEU HG . 53705 4 70 . 1 . 1 7 7 LEU HD11 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 4 71 . 1 . 1 7 7 LEU HD12 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 4 72 . 1 . 1 7 7 LEU HD13 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 4 73 . 1 . 1 7 7 LEU HD21 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 4 74 . 1 . 1 7 7 LEU HD22 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 4 75 . 1 . 1 7 7 LEU HD23 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 4 76 . 1 . 1 7 7 LEU CA C 13 50.99 0 . . . . . . . 7 LEU CA . 53705 4 77 . 1 . 1 7 7 LEU CB C 13 40.48 0 . . . . . . . 7 LEU CB . 53705 4 78 . 1 . 1 7 7 LEU CG C 13 26.52 0 . . . . . . . 7 LEU CG . 53705 4 79 . 1 . 1 7 7 LEU CD1 C 13 24.03 0 . . . . . . . 7 LEU CD1 . 53705 4 80 . 1 . 1 7 7 LEU CD2 C 13 22.63 0 . . . . . . . 7 LEU CD2 . 53705 4 stop_ save_ save_assigned_chemical_shifts_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 53705 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name Trypto-synth-carboxylic-B _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 $chem_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 '1D 1H' . . . 53705 5 2 '2D 1H-1H TOCSY' . . . 53705 5 3 '2D 1H-13C HSQC' . . . 53705 5 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53705 5 2 $software_2 . . 53705 5 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TPI H5 H 1 7.48 0 . . . . . . . 1 TPI H5 . 53705 5 2 . 1 . 1 1 1 TPI H6 H 1 7.08 0 . . . . . . . 1 TPI H6 . 53705 5 3 . 1 . 1 1 1 TPI H7 H 1 7.17 0 . . . . . . . 1 TPI H7 . 53705 5 4 . 1 . 1 1 1 TPI H8 H 1 7.38 0 . . . . . . . 1 TPI H8 . 53705 5 5 . 1 . 1 1 1 TPI H9 H 1 10.66 0 . . . . . . . 1 TPI H9 . 53705 5 6 . 1 . 1 1 1 TPI H12 H 1 4.51 0 . . . . . . . 1 TPI H12 . 53705 5 7 . 1 . 1 1 1 TPI H13 H 1 4.51 0 . . . . . . . 1 TPI H13 . 53705 5 8 . 1 . 1 1 1 TPI HA H 1 4.32 0 . . . . . . . 1 TPI HA . 53705 5 9 . 1 . 1 1 1 TPI HB1 H 1 3.48 0 . . . . . . . 1 TPI HB1 . 53705 5 10 . 1 . 1 1 1 TPI HB2 H 1 3.07 0 . . . . . . . 1 TPI HB2 . 53705 5 11 . 1 . 1 1 1 TPI C1 C 13 42.65 0 . . . . . . . 1 TPI C1 . 53705 5 12 . 1 . 1 1 1 TPI C5 C 13 119.39 0 . . . . . . . 1 TPI C5 . 53705 5 13 . 1 . 1 1 1 TPI C6 C 13 121.32 0 . . . . . . . 1 TPI C6 . 53705 5 14 . 1 . 1 1 1 TPI C7 C 13 124.19 0 . . . . . . . 1 TPI C7 . 53705 5 15 . 1 . 1 1 1 TPI C8 C 13 113.04 0 . . . . . . . 1 TPI C8 . 53705 5 16 . 1 . 1 1 1 TPI CA C 13 55.96 0 . . . . . . . 1 TPI CA . 53705 5 17 . 1 . 1 1 1 TPI CB C 13 23.30 0 . . . . . . . 1 TPI CB . 53705 5 18 . 1 . 1 2 2 ARG H H 1 8.69 0 . . . . . . . 2 ARG HN . 53705 5 19 . 1 . 1 2 2 ARG HA H 1 4.76 0 . . . . . . . 2 ARG HA . 53705 5 20 . 1 . 1 2 2 ARG HB2 H 1 1.93 0 . . . . . . . 2 ARG HB2 . 53705 5 21 . 1 . 1 2 2 ARG HB3 H 1 1.78 0 . . . . . . . 2 ARG HB3 . 53705 5 22 . 1 . 1 2 2 ARG HG2 H 1 1.75 0 . . . . . . . 2 ARG HG2 . 53705 5 23 . 1 . 1 2 2 ARG HG3 H 1 1.75 0 . . . . . . . 2 ARG HG3 . 53705 5 24 . 1 . 1 2 2 ARG HD2 H 1 3.21 0 . . . . . . . 2 ARG HD2 . 53705 5 25 . 1 . 1 2 2 ARG HD3 H 1 3.21 0 . . . . . . . 2 ARG HD3 . 53705 5 26 . 1 . 1 2 2 ARG HE H 1 7.34 0 . . . . . . . 2 ARG HE . 53705 5 27 . 1 . 1 2 2 ARG CA C 13 51.09 0 . . . . . . . 2 ARG CA . 53705 5 28 . 1 . 1 2 2 ARG CB C 13 28.05 0 . . . . . . . 2 ARG CB . 53705 5 29 . 1 . 1 2 2 ARG CG C 13 26.43 0 . . . . . . . 2 ARG CG . 53705 5 30 . 1 . 1 2 2 ARG CD C 13 42.88 0 . . . . . . . 2 ARG CD . 53705 5 31 . 1 . 1 3 3 PRO HA H 1 4.43 0 . . . . . . . 3 PRO HA . 53705 5 32 . 1 . 1 3 3 PRO HB2 H 1 2.13 0 . . . . . . . 3 PRO HB2 . 53705 5 33 . 1 . 1 3 3 PRO HB3 H 1 1.89 0 . . . . . . . 3 PRO HB3 . 53705 5 34 . 1 . 1 3 3 PRO HG2 H 1 1.98 0 . . . . . . . 3 PRO HG2 . 53705 5 35 . 1 . 1 3 3 PRO HG3 H 1 1.98 0 . . . . . . . 3 PRO HG3 . 53705 5 36 . 1 . 1 3 3 PRO HD2 H 1 3.77 0 . . . . . . . 3 PRO HD2 . 53705 5 37 . 1 . 1 3 3 PRO HD3 H 1 3.65 0 . . . . . . . 3 PRO HD3 . 53705 5 38 . 1 . 1 3 3 PRO CA C 13 60.14 0 . . . . . . . 3 PRO CA . 53705 5 39 . 1 . 1 3 3 PRO CB C 13 29.08 0 . . . . . . . 3 PRO CB . 53705 5 40 . 1 . 1 3 3 PRO CG C 13 26.53 0 . . . . . . . 3 PRO CG . 53705 5 41 . 1 . 1 3 3 PRO CD C 13 49.34 0 . . . . . . . 3 PRO CD . 53705 5 42 . 1 . 1 4 4 PHE H H 1 8.25 0 . . . . . . . 4 PHE HN . 53705 5 43 . 1 . 1 4 4 PHE HA H 1 4.75 0 . . . . . . . 4 PHE HA . 53705 5 44 . 1 . 1 4 4 PHE HB2 H 1 3.11 0 . . . . . . . 4 PHE HB2 . 53705 5 45 . 1 . 1 4 4 PHE HB3 H 1 2.94 0 . . . . . . . 4 PHE HB3 . 53705 5 46 . 1 . 1 4 4 PHE CA C 13 53.23 0 . . . . . . . 4 PHE CA . 53705 5 47 . 1 . 1 4 4 PHE CB C 13 36.77 0 . . . . . . . 4 PHE CB . 53705 5 48 . 1 . 1 5 5 PRO HA H 1 4.39 0 . . . . . . . 5 PRO HA . 53705 5 49 . 1 . 1 5 5 PRO HB2 H 1 2.06 0 . . . . . . . 5 PRO HB2 . 53705 5 50 . 1 . 1 5 5 PRO HB3 H 1 1.89 0 . . . . . . . 5 PRO HB3 . 53705 5 51 . 1 . 1 5 5 PRO HG2 H 1 1.89 0 . . . . . . . 5 PRO HG2 . 53705 5 52 . 1 . 1 5 5 PRO HG3 H 1 1.83 0 . . . . . . . 5 PRO HG3 . 53705 5 53 . 1 . 1 5 5 PRO HD2 H 1 3.70 0 . . . . . . . 5 PRO HD2 . 53705 5 54 . 1 . 1 5 5 PRO HD3 H 1 3.36 0 . . . . . . . 5 PRO HD3 . 53705 5 55 . 1 . 1 5 5 PRO CA C 13 60.51 0 . . . . . . . 5 PRO CA . 53705 5 56 . 1 . 1 5 5 PRO CB C 13 28.70 0 . . . . . . . 5 PRO CB . 53705 5 57 . 1 . 1 5 5 PRO CG C 13 26.42 0 . . . . . . . 5 PRO CG . 53705 5 58 . 1 . 1 5 5 PRO CD C 13 49.19 0 . . . . . . . 5 PRO CD . 53705 5 59 . 1 . 1 6 6 PHE H H 1 7.80 0 . . . . . . . 6 PHE HN . 53705 5 60 . 1 . 1 6 6 PHE HA H 1 4.69 0 . . . . . . . 6 PHE HA . 53705 5 61 . 1 . 1 6 6 PHE HB2 H 1 3.25 0 . . . . . . . 6 PHE HB2 . 53705 5 62 . 1 . 1 6 6 PHE HB3 H 1 2.98 0 . . . . . . . 6 PHE HB3 . 53705 5 63 . 1 . 1 6 6 PHE CA C 13 54.41 0 . . . . . . . 6 PHE CA . 53705 5 64 . 1 . 1 6 6 PHE CB C 13 37.30 0 . . . . . . . 6 PHE CB . 53705 5 65 . 1 . 1 7 7 LEU H H 1 8.28 0 . . . . . . . 7 LEU HN . 53705 5 66 . 1 . 1 7 7 LEU HA H 1 4.46 0 . . . . . . . 7 LEU HA . 53705 5 67 . 1 . 1 7 7 LEU HB2 H 1 1.67 0 . . . . . . . 7 LEU HB2 . 53705 5 68 . 1 . 1 7 7 LEU HB3 H 1 1.67 0 . . . . . . . 7 LEU HB3 . 53705 5 69 . 1 . 1 7 7 LEU HG H 1 1.72 0 . . . . . . . 7 LEU HG . 53705 5 70 . 1 . 1 7 7 LEU HD11 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 5 71 . 1 . 1 7 7 LEU HD12 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 5 72 . 1 . 1 7 7 LEU HD13 H 1 0.98 0 . . . . . . . 7 LEU HD1* . 53705 5 73 . 1 . 1 7 7 LEU HD21 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 5 74 . 1 . 1 7 7 LEU HD22 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 5 75 . 1 . 1 7 7 LEU HD23 H 1 0.94 0 . . . . . . . 7 LEU HD2* . 53705 5 76 . 1 . 1 7 7 LEU CA C 13 50.91 0 . . . . . . . 7 LEU CA . 53705 5 77 . 1 . 1 7 7 LEU CB C 13 40.46 0 . . . . . . . 7 LEU CB . 53705 5 78 . 1 . 1 7 7 LEU CG C 13 26.44 0 . . . . . . . 7 LEU CG . 53705 5 79 . 1 . 1 7 7 LEU CD1 C 13 24.00 0 . . . . . . . 7 LEU CD1 . 53705 5 80 . 1 . 1 7 7 LEU CD2 C 13 22.60 0 . . . . . . . 7 LEU CD2 . 53705 5 stop_ save_