data_31109 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31109 _Entry.Title ; Solution NMR Structure of the lasso peptide chlorolassin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-12 _Entry.Accession_date 2023-10-12 _Entry.Last_release_date 2023-10-24 _Entry.Original_release_date 2023-10-24 _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 NMR' _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 . _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 H. Saad H. . . . 31109 2 L. Zhu L. . . . 31109 3 L. Harris L. A. . . 31109 4 K. Shelton K. E. . . 31109 5 D. Mitchell D. A. . . 31109 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 31109 chlorolassin . 31109 lassopeptide . 31109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 97 31109 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 . . 2024-09-18 . original BMRB . 31109 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UKC 'BMRB Entry Tracking System' 31109 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31109 _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 ; Discovery and Structural Characterization of Two-Trp modified lassopeptides, Chlorolassin and Wygwalassin A1 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 H. Saad H. . . . 31109 1 2 D. Mitchell D. A. . . 31109 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31109 _Assembly.ID 1 _Assembly.Name 'Lassopeptide Chlorolassin' _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 unit_1 1 $entity_1 A A yes . . . . . . 31109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31109 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIGSQNPXDTAXLWD ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1814.735 _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 . GLY . 31109 1 2 . ILE . 31109 1 3 . GLY . 31109 1 4 . SER . 31109 1 5 . GLN . 31109 1 6 . ASN . 31109 1 7 . PRO . 31109 1 8 . 5CW . 31109 1 9 . ASP . 31109 1 10 . THR . 31109 1 11 . ALA . 31109 1 12 . 5CW . 31109 1 13 . LEU . 31109 1 14 . TRP . 31109 1 15 . ASP . 31109 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 . GLY 1 1 31109 1 . ILE 2 2 31109 1 . GLY 3 3 31109 1 . SER 4 4 31109 1 . GLN 5 5 31109 1 . ASN 6 6 31109 1 . PRO 7 7 31109 1 . 5CW 8 8 31109 1 . ASP 9 9 31109 1 . THR 10 10 31109 1 . ALA 11 11 31109 1 . 5CW 12 12 31109 1 . LEU 13 13 31109 1 . TRP 14 14 31109 1 . ASP 15 15 31109 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31109 _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 . 641025 organism . 'Lentzea jiangxiensis' 'Lentzea jiangxiensis' . . Bacteria . Lentzea jiangxiensis . . . . . . . . . . . . . 31109 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 31109 _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 . 'recombinant technology' 'Streptomyces albus J1074' . . 457425 . . . . . . . . . . . . 31109 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5CW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5CW _Chem_comp.Entry_ID 31109 _Chem_comp.ID 5CW _Chem_comp.Provenance PDB _Chem_comp.Name 5-chloro-L-tryptophan _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 5CW _Chem_comp.PDB_code 5CW _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 W _Chem_comp.Three_letter_code 5CW _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/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 TRP _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 'C11 H11 Cl N2 O2' _Chem_comp.Formula_weight 238.670 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MH5 _Chem_comp.Processing_site RCSB _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/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 InChI InChI 1.03 31109 5CW N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 31109 5CW N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(O)=O SMILES CACTVS 3.385 31109 5CW O=C(O)C(N)Cc2c1cc(Cl)ccc1nc2 SMILES ACDLabs 12.01 31109 5CW TUKKZLIDCNWKIN-VIFPVBQESA-N InChIKey InChI 1.03 31109 5CW c1cc2c(cc1Cl)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 31109 5CW c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31109 5CW 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-azanyl-3-(5-chloranyl-1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31109 5CW 5-chloro-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 12.01 31109 5CW 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 N N . . . . -4.169 . 61.365 . 14.835 . 1.563 1.089 1.042 1 . 31109 5CW CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.714 . 61.001 . 14.893 . 2.479 0.105 0.450 2 . 31109 5CW C C C C . C . . N 0 . . . 1 N N . . . . -2.104 . 61.512 . 16.186 . 3.774 0.782 0.082 3 . 31109 5CW O O O O . O . . N 0 . . . 1 N N . . . . -1.020 . 62.057 . 16.243 . 3.811 1.982 -0.055 4 . 31109 5CW CB CB CB CB . C . . N 0 . . . 1 N N . . . . -1.956 . 61.651 . 13.727 . 1.842 -0.494 -0.806 5 . 31109 5CW CG CG CG CG . C . . N 0 . . . 1 Y N . . . . -2.450 . 61.075 . 12.446 . 0.612 -1.275 -0.421 6 . 31109 5CW CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . -3.356 . 60.040 . 12.290 . 0.544 -2.595 -0.189 7 . 31109 5CW CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . -2.057 . 61.492 . 11.163 . -0.736 -0.736 -0.224 8 . 31109 5CW CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . -2.709 . 60.726 . 10.277 . -1.546 -1.832 0.123 9 . 31109 5CW CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 Y N . . . . -1.168 . 62.486 . 10.770 . -1.293 0.541 -0.312 10 . 31109 5CW NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 Y N . . . . -3.515 . 59.855 . 10.916 . -0.738 -2.947 0.135 11 . 31109 5CW CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 Y N . . . . -2.533 . 60.864 . 8.908 . -2.900 -1.629 0.372 12 . 31109 5CW CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 Y N . . . . -0.964 . 62.669 . 9.396 . -2.625 0.720 -0.060 13 . 31109 5CW CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 Y N . . . . -1.644 . 61.857 . 8.462 . -3.430 -0.361 0.277 14 . 31109 5CW CL1 CL1 CL1 CL1 . CL . . N 0 . . . 0 N N . . . . 0.118 . 63.904 . 8.855 . -3.317 2.308 -0.170 15 . 31109 5CW H H H H . H . . N 0 . . . 1 N N . . . . -4.651 . 60.936 . 15.599 . 1.365 1.835 0.392 16 . 31109 5CW H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . -4.267 . 62.358 . 14.895 . 0.711 0.648 1.356 17 . 31109 5CW HA HA HA HA . H . . N 0 . . . 1 N N . . . . -2.600 . 59.908 . 14.838 . 2.675 -0.688 1.171 18 . 31109 5CW HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . -0.879 . 61.451 . 13.830 . 1.564 0.308 -1.490 19 . 31109 5CW HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . -2.130 . 62.737 . 13.734 . 2.555 -1.157 -1.294 20 . 31109 5CW HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . -3.844 . 59.485 . 13.077 . 1.378 -3.279 -0.250 21 . 31109 5CW HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 N N . . . . -0.653 . 63.095 . 11.498 . -0.674 1.385 -0.577 22 . 31109 5CW HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . -4.122 . 59.191 . 10.480 . -1.033 -3.848 0.342 23 . 31109 5CW HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . -3.060 . 60.231 . 8.210 . -3.533 -2.462 0.639 24 . 31109 5CW HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 N N . . . . -1.481 . 61.999 . 7.404 . -4.481 -0.205 0.471 25 . 31109 5CW OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 4.886 0.052 -0.094 26 . 31109 5CW HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . 5.693 0.531 -0.329 27 . 31109 5CW 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 . DOUB CH2 CZ2 Y N 1 . 31109 5CW 2 . SING CH2 CZ3 Y N 2 . 31109 5CW 3 . SING CL1 CZ3 N N 3 . 31109 5CW 4 . SING CZ2 CE2 Y N 4 . 31109 5CW 5 . DOUB CZ3 CE3 Y N 5 . 31109 5CW 6 . SING CE2 NE1 Y N 6 . 31109 5CW 7 . DOUB CE2 CD2 Y N 7 . 31109 5CW 8 . SING CE3 CD2 Y N 8 . 31109 5CW 9 . SING NE1 CD1 Y N 9 . 31109 5CW 10 . SING CD2 CG Y N 10 . 31109 5CW 11 . DOUB CD1 CG Y N 11 . 31109 5CW 12 . SING CG CB N N 12 . 31109 5CW 13 . SING CB CA N N 13 . 31109 5CW 14 . SING N CA N N 14 . 31109 5CW 15 . SING CA C N N 15 . 31109 5CW 16 . DOUB C O N N 16 . 31109 5CW 17 . SING N H N N 17 . 31109 5CW 18 . SING N H2 N N 18 . 31109 5CW 19 . SING CA HA N N 19 . 31109 5CW 20 . SING CB HB2 N N 20 . 31109 5CW 21 . SING CB HB3 N N 21 . 31109 5CW 22 . SING CD1 HD1 N N 22 . 31109 5CW 23 . SING CE3 HE3 N N 23 . 31109 5CW 24 . SING NE1 HE1 N N 24 . 31109 5CW 25 . SING CZ2 HZ2 N N 25 . 31109 5CW 26 . SING CH2 HH2 N N 26 . 31109 5CW 27 . SING C OXT N N 27 . 31109 5CW 28 . SING OXT HXT N N 28 . 31109 5CW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31109 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 mM lassopeptide, 50% H2O/50% ACN-d3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O/50% ACN-d3' _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 lassopeptide 'natural abundance' . . 1 $entity_1 . . 6 . . mM . . . . 31109 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 31109 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . mM 31109 1 pH 6.5 . pH 31109 1 pressure 1 . atm 31109 1 temperature 313.15 0.5 K 31109 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31109 _Software.ID 1 _Software.Type . _Software.Name VnmrJ _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'VnmrJ 4.2 Biopack' . . 31109 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31109 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31109 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.51 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31109 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31109 2 'structure calculation' . 31109 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31109 _Software.ID 3 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version 14.3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research S.L.' . . 31109 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31109 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31109 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31109 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31109 4 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 31109 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 31109 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Agilent VNMRS . 750 . . . 31109 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 31109 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31109 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31109 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31109 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31109 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 31109 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31109 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 31109 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '2D 1H-1H TOCSY' . . . 31109 1 2 '2D 1H-1H NOESY' . . . 31109 1 3 '2D 1H-13C HSQC' . . . 31109 1 4 '2D 1H-13C HMBC' . . . 31109 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 GLY H H 1 6.852 0.001 . . . . . . A 1 GLY H1 . 31109 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.182 0.001 . . . . . . A 1 GLY HA2 . 31109 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.182 0.001 . . . . . . A 1 GLY HA3 . 31109 1 4 . 1 . 1 2 2 ILE H H 1 7.495 0.004 . . . . . . A 2 ILE H . 31109 1 5 . 1 . 1 2 2 ILE HA H 1 4.383 0.006 . . . . . . A 2 ILE HA . 31109 1 6 . 1 . 1 2 2 ILE HB H 1 1.834 0.001 . . . . . . A 2 ILE HB . 31109 1 7 . 1 . 1 2 2 ILE HG12 H 1 1.383 0.000 . . . . . . A 2 ILE HG12 . 31109 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.013 0.004 . . . . . . A 2 ILE HG13 . 31109 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.800 0.003 . . . . . . A 2 ILE HG21 . 31109 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.800 0.003 . . . . . . A 2 ILE HG22 . 31109 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.800 0.003 . . . . . . A 2 ILE HG23 . 31109 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.793 0.001 . . . . . . A 2 ILE HD11 . 31109 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.793 0.001 . . . . . . A 2 ILE HD12 . 31109 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.793 0.001 . . . . . . A 2 ILE HD13 . 31109 1 15 . 1 . 1 3 3 GLY H H 1 7.704 0.002 . . . . . . A 3 GLY H . 31109 1 16 . 1 . 1 3 3 GLY HA2 H 1 4.170 0.004 . . . . . . A 3 GLY HA2 . 31109 1 17 . 1 . 1 3 3 GLY HA3 H 1 3.451 0.003 . . . . . . A 3 GLY HA3 . 31109 1 18 . 1 . 1 4 4 SER H H 1 8.034 0.005 . . . . . . A 4 SER H . 31109 1 19 . 1 . 1 4 4 SER HA H 1 4.584 0.002 . . . . . . A 4 SER HA . 31109 1 20 . 1 . 1 4 4 SER HB2 H 1 3.864 0.001 . . . . . . A 4 SER HB2 . 31109 1 21 . 1 . 1 4 4 SER HB3 H 1 3.662 0.001 . . . . . . A 4 SER HB3 . 31109 1 22 . 1 . 1 5 5 GLN H H 1 7.695 0.003 . . . . . . A 5 GLN H . 31109 1 23 . 1 . 1 5 5 GLN HA H 1 4.490 0.003 . . . . . . A 5 GLN HA . 31109 1 24 . 1 . 1 5 5 GLN HB2 H 1 1.966 0.005 . . . . . . A 5 GLN HB2 . 31109 1 25 . 1 . 1 5 5 GLN HB3 H 1 1.966 0.005 . . . . . . A 5 GLN HB3 . 31109 1 26 . 1 . 1 5 5 GLN HG2 H 1 2.287 0.000 . . . . . . A 5 GLN HG2 . 31109 1 27 . 1 . 1 5 5 GLN HG3 H 1 2.211 0.002 . . . . . . A 5 GLN HG3 . 31109 1 28 . 1 . 1 6 6 ASN H H 1 8.456 0.004 . . . . . . A 6 ASN H . 31109 1 29 . 1 . 1 6 6 ASN HA H 1 4.969 0.003 . . . . . . A 6 ASN HA . 31109 1 30 . 1 . 1 6 6 ASN HB2 H 1 2.369 0.003 . . . . . . A 6 ASN HB2 . 31109 1 31 . 1 . 1 6 6 ASN HB3 H 1 2.326 0.004 . . . . . . A 6 ASN HB3 . 31109 1 32 . 1 . 1 6 6 ASN HD21 H 1 6.681 0.000 . . . . . . A 6 ASN HD21 . 31109 1 33 . 1 . 1 6 6 ASN HD22 H 1 6.422 0.001 . . . . . . A 6 ASN HD22 . 31109 1 34 . 1 . 1 7 7 PRO HA H 1 4.292 0.004 . . . . . . A 7 PRO HA . 31109 1 35 . 1 . 1 7 7 PRO HB2 H 1 1.545 0.004 . . . . . . A 7 PRO HB2 . 31109 1 36 . 1 . 1 7 7 PRO HB3 H 1 1.545 0.004 . . . . . . A 7 PRO HB3 . 31109 1 37 . 1 . 1 7 7 PRO HG2 H 1 1.698 0.000 . . . . . . A 7 PRO HG2 . 31109 1 38 . 1 . 1 7 7 PRO HG3 H 1 1.341 0.001 . . . . . . A 7 PRO HG3 . 31109 1 39 . 1 . 1 7 7 PRO HD2 H 1 3.555 0.002 . . . . . . A 7 PRO HD2 . 31109 1 40 . 1 . 1 7 7 PRO HD3 H 1 3.390 0.001 . . . . . . A 7 PRO HD3 . 31109 1 41 . 1 . 1 8 8 5CW H H 1 7.764 0.001 . . . . . . A 8 5CW H . 31109 1 42 . 1 . 1 8 8 5CW HA H 1 4.480 0.004 . . . . . . A 8 5CW HA . 31109 1 43 . 1 . 1 8 8 5CW HB2 H 1 3.141 0.003 . . . . . . A 8 5CW HB2 . 31109 1 44 . 1 . 1 8 8 5CW HB3 H 1 3.141 0.003 . . . . . . A 8 5CW HB3 . 31109 1 45 . 1 . 1 8 8 5CW HD1 H 1 6.974 0.002 . . . . . . A 8 5CW HD1 . 31109 1 46 . 1 . 1 8 8 5CW HE1 H 1 9.944 0.000 . . . . . . A 8 5CW HE1 . 31109 1 47 . 1 . 1 8 8 5CW HH2 H 1 7.012 0.005 . . . . . . A 8 5CW HH2 . 31109 1 48 . 1 . 1 8 8 5CW HZ2 H 1 7.294 0.002 . . . . . . A 8 5CW HZ2 . 31109 1 49 . 1 . 1 9 9 ASP H H 1 7.872 0.003 . . . . . . A 9 ASP H . 31109 1 50 . 1 . 1 9 9 ASP HA H 1 4.695 0.003 . . . . . . A 9 ASP HA . 31109 1 51 . 1 . 1 9 9 ASP HB2 H 1 2.787 0.003 . . . . . . A 9 ASP HB2 . 31109 1 52 . 1 . 1 9 9 ASP HB3 H 1 2.391 0.002 . . . . . . A 9 ASP HB3 . 31109 1 53 . 1 . 1 10 10 THR H H 1 7.727 0.003 . . . . . . A 10 THR H . 31109 1 54 . 1 . 1 10 10 THR HA H 1 3.794 0.002 . . . . . . A 10 THR HA . 31109 1 55 . 1 . 1 10 10 THR HB H 1 4.167 0.003 . . . . . . A 10 THR HB . 31109 1 56 . 1 . 1 10 10 THR HG21 H 1 1.155 0.003 . . . . . . A 10 THR HG21 . 31109 1 57 . 1 . 1 10 10 THR HG22 H 1 1.155 0.003 . . . . . . A 10 THR HG22 . 31109 1 58 . 1 . 1 10 10 THR HG23 H 1 1.155 0.003 . . . . . . A 10 THR HG23 . 31109 1 59 . 1 . 1 11 11 ALA H H 1 7.610 0.000 . . . . . . A 11 ALA H . 31109 1 60 . 1 . 1 11 11 ALA HA H 1 4.286 0.003 . . . . . . A 11 ALA HA . 31109 1 61 . 1 . 1 11 11 ALA HB1 H 1 1.089 0.001 . . . . . . A 11 ALA HB1 . 31109 1 62 . 1 . 1 11 11 ALA HB2 H 1 1.089 0.001 . . . . . . A 11 ALA HB2 . 31109 1 63 . 1 . 1 11 11 ALA HB3 H 1 1.089 0.001 . . . . . . A 11 ALA HB3 . 31109 1 64 . 1 . 1 12 12 5CW H H 1 7.910 0.000 . . . . . . A 12 5CW H . 31109 1 65 . 1 . 1 12 12 5CW HA H 1 4.435 0.001 . . . . . . A 12 5CW HA . 31109 1 66 . 1 . 1 12 12 5CW HB2 H 1 3.356 0.001 . . . . . . A 12 5CW HB2 . 31109 1 67 . 1 . 1 12 12 5CW HB3 H 1 3.286 0.002 . . . . . . A 12 5CW HB3 . 31109 1 68 . 1 . 1 12 12 5CW HD1 H 1 7.246 0.002 . . . . . . A 12 5CW HD1 . 31109 1 69 . 1 . 1 12 12 5CW HE1 H 1 9.994 0.001 . . . . . . A 12 5CW HE1 . 31109 1 70 . 1 . 1 12 12 5CW HE3 H 1 7.566 0.005 . . . . . . A 12 5CW HE3 . 31109 1 71 . 1 . 1 12 12 5CW HH2 H 1 7.025 0.001 . . . . . . A 12 5CW HH2 . 31109 1 72 . 1 . 1 12 12 5CW HZ2 H 1 7.297 0.004 . . . . . . A 12 5CW HZ2 . 31109 1 73 . 1 . 1 13 13 LEU H H 1 7.179 0.003 . . . . . . A 13 LEU H . 31109 1 74 . 1 . 1 13 13 LEU HA H 1 4.860 0.001 . . . . . . A 13 LEU HA . 31109 1 75 . 1 . 1 13 13 LEU HB2 H 1 1.159 0.006 . . . . . . A 13 LEU HB2 . 31109 1 76 . 1 . 1 13 13 LEU HB3 H 1 1.159 0.006 . . . . . . A 13 LEU HB3 . 31109 1 77 . 1 . 1 13 13 LEU HG H 1 1.232 0.003 . . . . . . A 13 LEU HG . 31109 1 78 . 1 . 1 13 13 LEU HD11 H 1 0.574 0.001 . . . . . . A 13 LEU HD11 . 31109 1 79 . 1 . 1 13 13 LEU HD12 H 1 0.574 0.001 . . . . . . A 13 LEU HD12 . 31109 1 80 . 1 . 1 13 13 LEU HD13 H 1 0.574 0.001 . . . . . . A 13 LEU HD13 . 31109 1 81 . 1 . 1 13 13 LEU HD21 H 1 0.546 0.003 . . . . . . A 13 LEU HD21 . 31109 1 82 . 1 . 1 13 13 LEU HD22 H 1 0.546 0.003 . . . . . . A 13 LEU HD22 . 31109 1 83 . 1 . 1 13 13 LEU HD23 H 1 0.546 0.003 . . . . . . A 13 LEU HD23 . 31109 1 84 . 1 . 1 14 14 TRP H H 1 9.112 0.002 . . . . . . A 14 TRP H . 31109 1 85 . 1 . 1 14 14 TRP HA H 1 4.924 0.003 . . . . . . A 14 TRP HA . 31109 1 86 . 1 . 1 14 14 TRP HB2 H 1 3.214 0.002 . . . . . . A 14 TRP HB2 . 31109 1 87 . 1 . 1 14 14 TRP HB3 H 1 3.137 0.001 . . . . . . A 14 TRP HB3 . 31109 1 88 . 1 . 1 14 14 TRP HD1 H 1 7.062 0.004 . . . . . . A 14 TRP HD1 . 31109 1 89 . 1 . 1 14 14 TRP HE1 H 1 9.679 0.000 . . . . . . A 14 TRP HE1 . 31109 1 90 . 1 . 1 14 14 TRP HE3 H 1 7.724 0.005 . . . . . . A 14 TRP HE3 . 31109 1 91 . 1 . 1 14 14 TRP HZ2 H 1 7.399 0.005 . . . . . . A 14 TRP HZ2 . 31109 1 92 . 1 . 1 14 14 TRP HZ3 H 1 7.069 0.004 . . . . . . A 14 TRP HZ3 . 31109 1 93 . 1 . 1 14 14 TRP HH2 H 1 7.123 0.005 . . . . . . A 14 TRP HH2 . 31109 1 94 . 1 . 1 15 15 ASP H H 1 7.912 0.002 . . . . . . A 15 ASP H . 31109 1 95 . 1 . 1 15 15 ASP HA H 1 4.542 0.002 . . . . . . A 15 ASP HA . 31109 1 96 . 1 . 1 15 15 ASP HB2 H 1 2.796 0.001 . . . . . . A 15 ASP HB2 . 31109 1 97 . 1 . 1 15 15 ASP HB3 H 1 2.544 0.006 . . . . . . A 15 ASP HB3 . 31109 1 stop_ save_