data_31110
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31110
_Entry.Title
;
Solution NMR structure of the lasso peptide wygwalassin-A1
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-10-13
_Entry.Accession_date 2023-10-13
_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. . . . 31110
2 L. Zhu L. . . . 31110
3 L. Harris L. A. . . 31110
4 K. Shelton K. E. . . 31110
5 D. Mitchell D. A. . . 31110
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
Lassopeptide . 31110
'UNKNOWN FUNCTION' . 31110
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31110
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 100 31110
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 . 31110
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8UKG 'BMRB Entry Tracking System' 31110
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31110
_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 lasso peptides, 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. . . . 31110 1
2 D. MItchell D. A. . . 31110 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31110
_Assembly.ID 1
_Assembly.Name 'lassopeptide wygwalassin-A1'
_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 . . . . . . 31110 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31110
_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
;
WXGXASNDGEGTAII
;
_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 1705.822
_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 . TRP . 31110 1
2 . PQ4 . 31110 1
3 . GLY . 31110 1
4 . WWB . 31110 1
5 . ALA . 31110 1
6 . SER . 31110 1
7 . ASN . 31110 1
8 . ASP . 31110 1
9 . GLY . 31110 1
10 . GLU . 31110 1
11 . GLY . 31110 1
12 . THR . 31110 1
13 . ALA . 31110 1
14 . ILE . 31110 1
15 . ILE . 31110 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
. TRP 1 1 31110 1
. PQ4 2 2 31110 1
. GLY 3 3 31110 1
. WWB 4 4 31110 1
. ALA 5 5 31110 1
. SER 6 6 31110 1
. ASN 7 7 31110 1
. ASP 8 8 31110 1
. GLY 9 9 31110 1
. GLU 10 10 31110 1
. GLY 11 11 31110 1
. THR 12 12 31110 1
. ALA 13 13 31110 1
. ILE 14 14 31110 1
. ILE 15 15 31110 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 31110
_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 . 68223 organism . 'Streptomyces katrae' 'Streptomyces katrae' . . Bacteria . Streptomyces katrae . . . . . . . . . . . . . 31110 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 31110
_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 katrae' . . 68223 Streptomyces katrae . . . . . . . . . . 31110 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_PQ4
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_PQ4
_Chem_comp.Entry_ID 31110
_Chem_comp.ID PQ4
_Chem_comp.Provenance PDB
_Chem_comp.Name '(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid'
_Chem_comp.Type 'PEPTIDE LINKING'
_Chem_comp.BMRB_code PQ4
_Chem_comp.PDB_code PQ4
_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 PQ4
_Chem_comp.Number_atoms_all 22
_Chem_comp.Number_atoms_nh 13
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5-
_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 'C9 H9 N O3'
_Chem_comp.Formula_weight 179.173
_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 Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 6U1A
_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/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5- InChI InChI 1.03 31110 PQ4
NC(=Cc1ccc(O)cc1)C(O)=O SMILES CACTVS 3.385 31110 PQ4
N\C(=C/c1ccc(O)cc1)C(O)=O SMILES ACDLabs 12.01 31110 PQ4
N\C(=C/c1ccc(O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.385 31110 PQ4
VWVGLOXKDVGAFA-YVMONPNESA-N InChIKey InChI 1.03 31110 PQ4
c1cc(ccc1/C=C(/C(=O)O)\N)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 31110 PQ4
c1cc(ccc1C=C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 2.0.7 31110 PQ4
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
'(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31110 PQ4
'(~{Z})-2-azanyl-3-(4-hydroxyphenyl)prop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 31110 PQ4
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 N1 . N . . N 0 . . . 1 N N . . . . 14.700 . 0.370 . 4.092 . 1.390 1.433 0.517 1 . 31110 PQ4
CA CA CA C1 . C . . N 0 . . . 1 N N . . . . 14.608 . 1.724 . 3.804 . 1.802 0.153 0.131 2 . 31110 PQ4
CB CB CB C2 . C . . N 0 . . . 1 N N . . . . 13.714 . 2.725 . 3.816 . 0.883 -0.822 -0.070 3 . 31110 PQ4
CG CG CG C3 . C . . N 0 . . . 1 Y N . . . . 12.342 . 2.943 . 4.238 . -0.550 -0.494 -0.064 4 . 31110 PQ4
CD1 CD1 CD1 C4 . C . . N 0 . . . 1 Y N . . . . 11.832 . 2.275 . 5.311 . -1.490 -1.462 0.307 5 . 31110 PQ4
CE1 CE1 CE1 C5 . C . . N 0 . . . 1 Y N . . . . 10.524 . 2.499 . 5.710 . -2.831 -1.150 0.311 6 . 31110 PQ4
CZ CZ CZ C6 . C . . N 0 . . . 1 Y N . . . . 9.748 . 3.406 . 4.996 . -3.251 0.124 -0.054 7 . 31110 PQ4
OH OH OH O1 . O . . N 0 . . . 1 N N . . . . 8.464 . 3.633 . 5.353 . -4.575 0.427 -0.049 8 . 31110 PQ4
CE2 CE2 CE2 C7 . C . . N 0 . . . 1 Y N . . . . 10.261 . 4.094 . 3.898 . -2.322 1.089 -0.423 9 . 31110 PQ4
CD2 CD2 CD2 C8 . C . . N 0 . . . 1 Y N . . . . 11.572 . 3.868 . 3.533 . -0.978 0.789 -0.424 10 . 31110 PQ4
C C C C9 . C . . N 0 . . . 1 N N . . . . 15.902 . 2.009 . 3.197 . 3.228 -0.134 -0.057 11 . 31110 PQ4
O O O O2 . O . . N 0 . . . 1 N N . . . . 15.848 . 2.827 . 2.299 . 3.586 -1.247 -0.392 12 . 31110 PQ4
OXT OXT OXT O3 . O . . N 0 . . . 1 N Y . . . . 17.086 . 1.523 . 3.633 . 4.143 0.837 0.143 13 . 31110 PQ4
H H H H1 . H . . N 0 . . . 1 N N . . . . 13.850 . 0.061 . 4.520 . 0.537 1.554 0.962 14 . 31110 PQ4
H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 14.852 . -0.141 . 3.246 . 1.960 2.198 0.343 15 . 31110 PQ4
HB2 HB2 HB2 H3 . H . . N 0 . . . 1 N N . . . . 14.135 . 3.624 . 3.391 . 1.204 -1.840 -0.234 16 . 31110 PQ4
HD1 HD1 HD1 H4 . H . . N 0 . . . 1 N N . . . . 12.448 . 1.571 . 5.851 . -1.164 -2.452 0.590 17 . 31110 PQ4
HE1 HE1 HE1 H5 . H . . N 0 . . . 1 N N . . . . 10.114 . 1.977 . 6.562 . -3.558 -1.896 0.597 18 . 31110 PQ4
HH HH HH H6 . H . . N 0 . . . 1 N N . . . . 8.247 . 3.103 . 6.111 . -4.896 0.776 0.794 19 . 31110 PQ4
HE2 HE2 HE2 H7 . H . . N 0 . . . 1 N N . . . . 9.646 . 4.789 . 3.345 . -2.654 2.077 -0.706 20 . 31110 PQ4
HD2 HD2 HD2 H8 . H . . N 0 . . . 1 N N . . . . 12.002 . 4.407 . 2.702 . -0.256 1.539 -0.711 21 . 31110 PQ4
HXT HXT HXT H9 . H . . N 0 . . . 1 N Y . . . . 17.793 . 1.918 . 3.137 . 5.071 0.601 0.007 22 . 31110 PQ4
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 O C N N 1 . 31110 PQ4
2 . SING C CA N N 2 . 31110 PQ4
3 . DOUB CD2 CE2 Y N 3 . 31110 PQ4
4 . SING CD2 CG Y N 4 . 31110 PQ4
5 . DOUB CA CB N Z 5 . 31110 PQ4
6 . SING CA N N N 6 . 31110 PQ4
7 . SING CB CG N N 7 . 31110 PQ4
8 . SING CE2 CZ Y N 8 . 31110 PQ4
9 . DOUB CG CD1 Y N 9 . 31110 PQ4
10 . SING CZ OH N N 10 . 31110 PQ4
11 . DOUB CZ CE1 Y N 11 . 31110 PQ4
12 . SING CD1 CE1 Y N 12 . 31110 PQ4
13 . SING C OXT N N 13 . 31110 PQ4
14 . SING N H N N 14 . 31110 PQ4
15 . SING N H2 N N 15 . 31110 PQ4
16 . SING CB HB2 N N 16 . 31110 PQ4
17 . SING CD1 HD1 N N 17 . 31110 PQ4
18 . SING CE1 HE1 N N 18 . 31110 PQ4
19 . SING OH HH N N 19 . 31110 PQ4
20 . SING CE2 HE2 N N 20 . 31110 PQ4
21 . SING CD2 HD2 N N 21 . 31110 PQ4
22 . SING OXT HXT N N 22 . 31110 PQ4
stop_
save_
save_chem_comp_WWB
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_WWB
_Chem_comp.Entry_ID 31110
_Chem_comp.ID WWB
_Chem_comp.Provenance .
_Chem_comp.Name 5-(3-methylbut-2-en-1-yl)-L-tryptophan
_Chem_comp.Type 'L-peptide linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code WWB
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code .
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_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 .
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic .
_Chem_comp.Formula 'C16 H20 N2 O2'
_Chem_comp.Formula_weight 272.342
_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 .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_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_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 . . . . . no . . . . . . . . . . . . . . 178 . 31110 WWB
CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 179 . 31110 WWB
C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 180 . 31110 WWB
O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 181 . 31110 WWB
CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 182 . 31110 WWB
CG . CG . . C . . N . . . . . yes . . . . . . . . . . . . . . 183 . 31110 WWB
CD1 . CD1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 184 . 31110 WWB
CD2 . CD2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 185 . 31110 WWB
CE2 . CE2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 186 . 31110 WWB
CE3 . CE3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 187 . 31110 WWB
NE1 . NE1 . . N . . N . . . . . yes . . . . . . . . . . . . . . 188 . 31110 WWB
CZ2 . CZ2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 189 . 31110 WWB
CZ3 . CZ3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 190 . 31110 WWB
CH2 . CH2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 191 . 31110 WWB
CP1 . CP1 . . C . . N . . . . . no . . . . . . . . . . . . . . 192 . 31110 WWB
CP2 . CP2 . . C . . N . . . . . no . . . . . . . . . . . . . . 193 . 31110 WWB
CP3 . CP3 . . C . . N . . . . . no . . . . . . . . . . . . . . 194 . 31110 WWB
CP4 . CP4 . . C . . N . . . . . no . . . . . . . . . . . . . . 195 . 31110 WWB
CP5 . CP5 . . C . . N . . . . . no . . . . . . . . . . . . . . 196 . 31110 WWB
OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 197 . 31110 WWB
H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 198 . 31110 WWB
H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 199 . 31110 WWB
HA . HA . . H . . N . . . . . no . . . . . . . . . . . . . . 200 . 31110 WWB
HB3 . HB3 . . H . . N . . . . . no . . . . . . . . . . . . . . 201 . 31110 WWB
HB2 . HB2 . . H . . N . . . . . no . . . . . . . . . . . . . . 202 . 31110 WWB
HD1 . HD1 . . H . . N . . . . . no . . . . . . . . . . . . . . 203 . 31110 WWB
HE3 . HE3 . . H . . N . . . . . no . . . . . . . . . . . . . . 204 . 31110 WWB
HE1 . HE1 . . H . . N . . . . . no . . . . . . . . . . . . . . 205 . 31110 WWB
HZ2 . HZ2 . . H . . N . . . . . no . . . . . . . . . . . . . . 206 . 31110 WWB
HH2 . HH2 . . H . . N . . . . . no . . . . . . . . . . . . . . 207 . 31110 WWB
HP11 . HP11 . . H . . N . . . . . no . . . . . . . . . . . . . . 208 . 31110 WWB
HP12 . HP12 . . H . . N . . . . . no . . . . . . . . . . . . . . 209 . 31110 WWB
HP2 . HP2 . . H . . N . . . . . no . . . . . . . . . . . . . . 210 . 31110 WWB
HP41 . HP41 . . H . . N . . . . . no . . . . . . . . . . . . . . 211 . 31110 WWB
HP42 . HP42 . . H . . N . . . . . no . . . . . . . . . . . . . . 212 . 31110 WWB
HP43 . HP43 . . H . . N . . . . . no . . . . . . . . . . . . . . 213 . 31110 WWB
HP52 . HP52 . . H . . N . . . . . no . . . . . . . . . . . . . . 214 . 31110 WWB
HP53 . HP53 . . H . . N . . . . . no . . . . . . . . . . . . . . 215 . 31110 WWB
HP51 . HP51 . . H . . N . . . . . no . . . . . . . . . . . . . . 216 . 31110 WWB
HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 217 . 31110 WWB
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 NE1 CD1 yes N 171 . 31110 WWB
2 . SING NE1 CE2 yes N 172 . 31110 WWB
3 . DOUB CZ2 CE2 yes N 173 . 31110 WWB
4 . SING CZ2 CH2 yes N 174 . 31110 WWB
5 . DOUB CD1 CG yes N 175 . 31110 WWB
6 . SING CE2 CD2 yes N 176 . 31110 WWB
7 . DOUB O C no N 177 . 31110 WWB
8 . DOUB CH2 CZ3 yes N 178 . 31110 WWB
9 . SING C CA no N 179 . 31110 WWB
10 . SING CG CD2 yes N 180 . 31110 WWB
11 . SING CG CB no N 181 . 31110 WWB
12 . DOUB CD2 CE3 yes N 182 . 31110 WWB
13 . SING CZ3 CE3 yes N 183 . 31110 WWB
14 . SING CZ3 CP1 no N 184 . 31110 WWB
15 . SING CA N no N 185 . 31110 WWB
16 . SING CA CB no N 186 . 31110 WWB
17 . SING CP5 CP3 no N 187 . 31110 WWB
18 . SING CP1 CP2 no N 188 . 31110 WWB
19 . SING CP3 CP4 no N 189 . 31110 WWB
20 . DOUB CP3 CP2 no N 190 . 31110 WWB
21 . SING C OXT no N 191 . 31110 WWB
22 . SING N H no N 192 . 31110 WWB
23 . SING N H2 no N 193 . 31110 WWB
24 . SING CA HA no N 194 . 31110 WWB
25 . SING CB HB3 no N 195 . 31110 WWB
26 . SING CB HB2 no N 196 . 31110 WWB
27 . SING CD1 HD1 no N 197 . 31110 WWB
28 . SING CE3 HE3 no N 198 . 31110 WWB
29 . SING NE1 HE1 no N 199 . 31110 WWB
30 . SING CZ2 HZ2 no N 200 . 31110 WWB
31 . SING CH2 HH2 no N 201 . 31110 WWB
32 . SING CP1 HP11 no N 202 . 31110 WWB
33 . SING CP1 HP12 no N 203 . 31110 WWB
34 . SING CP2 HP2 no N 204 . 31110 WWB
35 . SING CP4 HP41 no N 205 . 31110 WWB
36 . SING CP4 HP42 no N 206 . 31110 WWB
37 . SING CP4 HP43 no N 207 . 31110 WWB
38 . SING CP5 HP52 no N 208 . 31110 WWB
39 . SING CP5 HP53 no N 209 . 31110 WWB
40 . SING CP5 HP51 no N 210 . 31110 WWB
41 . SING OXT HXT no N 211 . 31110 WWB
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31110
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.2 mM lassopeptide, 100% CD3OH'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% CD3OH'
_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 . . 0.2 . . mM . . . . 31110 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 31110
_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 31110 1
pH 7.0 . pH 31110 1
pressure 1 . atm 31110 1
temperature 298.15 0.5 K 31110 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31110
_Software.ID 1
_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' . . 31110 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31110 1
'structure calculation' . 31110 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31110
_Software.ID 2
_Software.Type .
_Software.Name VnmrJ
_Software.Version 4.2A
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Agilent . . 31110 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 31110 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31110
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version 4.1.4
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 31110 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 31110 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 31110
_Software.ID 4
_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.' . . 31110 4
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 31110 4
stop_
save_
save_software_5
_Software.Sf_category software
_Software.Sf_framecode software_5
_Software.Entry_ID 31110
_Software.ID 5
_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 . . 31110 5
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'peak picking' . 31110 5
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 31110
_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_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 31110
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 31110
_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 . . . 31110 1
2 NMR_spectrometer_2 Bruker 'Avance II NEO' . 600 . . . 31110 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 31110
_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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31110 1
2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31110 1
3 '2D HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31110 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 31110
_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 . . . . . 31110 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 31110
_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 TOCSY' . . . 31110 1
2 '2D NOESY' . . . 31110 1
3 '2D HSQC' . . . 31110 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 TRP H H 1 7.353 0.001 . . . . . . A 1 TRP H1 . 31110 1
2 . 1 . 1 1 1 TRP HA H 1 4.750 0.000 . . . . . . A 1 TRP HA . 31110 1
3 . 1 . 1 1 1 TRP HB2 H 1 3.588 0.003 . . . . . . A 1 TRP HB2 . 31110 1
4 . 1 . 1 1 1 TRP HB3 H 1 3.144 0.002 . . . . . . A 1 TRP HB3 . 31110 1
5 . 1 . 1 1 1 TRP HD1 H 1 6.106 0.001 . . . . . . A 1 TRP HD1 . 31110 1
6 . 1 . 1 1 1 TRP HE1 H 1 10.048 0.000 . . . . . . A 1 TRP HE1 . 31110 1
7 . 1 . 1 1 1 TRP HE3 H 1 7.234 0.001 . . . . . . A 1 TRP HE3 . 31110 1
8 . 1 . 1 1 1 TRP HZ2 H 1 7.154 0.003 . . . . . . A 1 TRP HZ2 . 31110 1
9 . 1 . 1 1 1 TRP HZ3 H 1 7.030 0.001 . . . . . . A 1 TRP HZ3 . 31110 1
10 . 1 . 1 1 1 TRP HH2 H 1 6.981 0.002 . . . . . . A 1 TRP HH2 . 31110 1
11 . 1 . 1 2 2 PQ4 H H 1 9.840 0.000 . . . . . . A 2 PQ4 H . 31110 1
12 . 1 . 1 2 2 PQ4 HB2 H 1 7.484 0.000 . . . . . . A 2 PQ4 HB2 . 31110 1
13 . 1 . 1 2 2 PQ4 HD1 H 1 7.611 0.001 . . . . . . A 2 PQ4 HD1 . 31110 1
14 . 1 . 1 2 2 PQ4 HD2 H 1 7.611 0.001 . . . . . . A 2 PQ4 HD2 . 31110 1
15 . 1 . 1 2 2 PQ4 HE1 H 1 6.843 0.000 . . . . . . A 2 PQ4 HE1 . 31110 1
16 . 1 . 1 2 2 PQ4 HE2 H 1 6.843 0.000 . . . . . . A 2 PQ4 HE2 . 31110 1
17 . 1 . 1 3 3 GLY H H 1 8.041 0.002 . . . . . . A 3 GLY H . 31110 1
18 . 1 . 1 3 3 GLY HA2 H 1 4.398 0.003 . . . . . . A 3 GLY HA2 . 31110 1
19 . 1 . 1 3 3 GLY HA3 H 1 2.857 0.004 . . . . . . A 3 GLY HA3 . 31110 1
20 . 1 . 1 4 4 WWB H H 1 7.453 0.003 . . . . . . A 4 WWB H . 31110 1
21 . 1 . 1 4 4 WWB HB2 H 1 3.310 0.000 . . . . . . A 4 WWB HB2 . 31110 1
22 . 1 . 1 4 4 WWB HB3 H 1 3.230 0.005 . . . . . . A 4 WWB HB3 . 31110 1
23 . 1 . 1 4 4 WWB HD1 H 1 7.039 0.001 . . . . . . A 4 WWB HD1 . 31110 1
24 . 1 . 1 4 4 WWB HE1 H 1 10.609 0.001 . . . . . . A 4 WWB HE1 . 31110 1
25 . 1 . 1 4 4 WWB HE3 H 1 7.280 0.000 . . . . . . A 4 WWB HE3 . 31110 1
26 . 1 . 1 4 4 WWB HH2 H 1 6.922 0.002 . . . . . . A 4 WWB HH2 . 31110 1
27 . 1 . 1 4 4 WWB HP11 H 1 3.466 0.003 . . . . . . A 4 WWB HP11 . 31110 1
28 . 1 . 1 4 4 WWB HP12 H 1 3.466 0.003 . . . . . . A 4 WWB HP12 . 31110 1
29 . 1 . 1 4 4 WWB HP2 H 1 5.422 0.001 . . . . . . A 4 WWB HP2 . 31110 1
30 . 1 . 1 4 4 WWB HP41 H 1 1.781 0.002 . . . . . . A 4 WWB HP41 . 31110 1
31 . 1 . 1 4 4 WWB HP42 H 1 1.781 0.002 . . . . . . A 4 WWB HP42 . 31110 1
32 . 1 . 1 4 4 WWB HP43 H 1 1.781 0.002 . . . . . . A 4 WWB HP43 . 31110 1
33 . 1 . 1 4 4 WWB HP51 H 1 1.759 0.002 . . . . . . A 4 WWB HP51 . 31110 1
34 . 1 . 1 4 4 WWB HP52 H 1 1.759 0.002 . . . . . . A 4 WWB HP52 . 31110 1
35 . 1 . 1 4 4 WWB HP53 H 1 1.759 0.002 . . . . . . A 4 WWB HP53 . 31110 1
36 . 1 . 1 4 4 WWB HZ2 H 1 7.322 0.003 . . . . . . A 4 WWB HZ2 . 31110 1
37 . 1 . 1 5 5 ALA H H 1 8.438 0.002 . . . . . . A 5 ALA H . 31110 1
38 . 1 . 1 5 5 ALA HA H 1 4.781 0.001 . . . . . . A 5 ALA HA . 31110 1
39 . 1 . 1 5 5 ALA HB1 H 1 1.203 0.003 . . . . . . A 5 ALA HB1 . 31110 1
40 . 1 . 1 5 5 ALA HB2 H 1 1.203 0.003 . . . . . . A 5 ALA HB2 . 31110 1
41 . 1 . 1 5 5 ALA HB3 H 1 1.203 0.003 . . . . . . A 5 ALA HB3 . 31110 1
42 . 1 . 1 6 6 SER H H 1 8.707 0.003 . . . . . . A 6 SER H . 31110 1
43 . 1 . 1 6 6 SER HA H 1 4.063 0.002 . . . . . . A 6 SER HA . 31110 1
44 . 1 . 1 6 6 SER HB2 H 1 3.683 0.006 . . . . . . A 6 SER HB2 . 31110 1
45 . 1 . 1 6 6 SER HB3 H 1 3.640 0.004 . . . . . . A 6 SER HB3 . 31110 1
46 . 1 . 1 7 7 ASN H H 1 8.389 0.007 . . . . . . A 7 ASN H . 31110 1
47 . 1 . 1 7 7 ASN HA H 1 5.127 0.002 . . . . . . A 7 ASN HA . 31110 1
48 . 1 . 1 7 7 ASN HB2 H 1 2.576 0.004 . . . . . . A 7 ASN HB2 . 31110 1
49 . 1 . 1 7 7 ASN HB3 H 1 2.576 0.004 . . . . . . A 7 ASN HB3 . 31110 1
50 . 1 . 1 7 7 ASN HD21 H 1 7.690 0.001 . . . . . . A 7 ASN HD21 . 31110 1
51 . 1 . 1 7 7 ASN HD22 H 1 7.033 0.003 . . . . . . A 7 ASN HD22 . 31110 1
52 . 1 . 1 8 8 ASP H H 1 8.814 0.005 . . . . . . A 8 ASP H . 31110 1
53 . 1 . 1 8 8 ASP HA H 1 4.774 0.000 . . . . . . A 8 ASP HA . 31110 1
54 . 1 . 1 8 8 ASP HB2 H 1 3.301 0.000 . . . . . . A 8 ASP HB2 . 31110 1
55 . 1 . 1 8 8 ASP HB3 H 1 2.482 0.003 . . . . . . A 8 ASP HB3 . 31110 1
56 . 1 . 1 9 9 GLY H H 1 9.297 0.002 . . . . . . A 9 GLY H . 31110 1
57 . 1 . 1 9 9 GLY HA2 H 1 4.675 0.004 . . . . . . A 9 GLY HA2 . 31110 1
58 . 1 . 1 9 9 GLY HA3 H 1 3.485 0.003 . . . . . . A 9 GLY HA3 . 31110 1
59 . 1 . 1 10 10 GLU H H 1 8.474 0.004 . . . . . . A 10 GLU H . 31110 1
60 . 1 . 1 10 10 GLU HA H 1 4.692 0.000 . . . . . . A 10 GLU HA . 31110 1
61 . 1 . 1 10 10 GLU HB2 H 1 2.415 0.000 . . . . . . A 10 GLU HB2 . 31110 1
62 . 1 . 1 10 10 GLU HB3 H 1 2.031 0.000 . . . . . . A 10 GLU HB3 . 31110 1
63 . 1 . 1 10 10 GLU HG2 H 1 2.341 0.000 . . . . . . A 10 GLU HG2 . 31110 1
64 . 1 . 1 10 10 GLU HG3 H 1 2.341 0.000 . . . . . . A 10 GLU HG3 . 31110 1
65 . 1 . 1 11 11 GLY H H 1 7.991 0.001 . . . . . . A 11 GLY H . 31110 1
66 . 1 . 1 11 11 GLY HA2 H 1 4.329 0.004 . . . . . . A 11 GLY HA2 . 31110 1
67 . 1 . 1 11 11 GLY HA3 H 1 3.916 0.003 . . . . . . A 11 GLY HA3 . 31110 1
68 . 1 . 1 12 12 THR H H 1 7.693 0.001 . . . . . . A 12 THR H . 31110 1
69 . 1 . 1 12 12 THR HA H 1 4.474 0.072 . . . . . . A 12 THR HA . 31110 1
70 . 1 . 1 12 12 THR HB H 1 3.802 0.001 . . . . . . A 12 THR HB . 31110 1
71 . 1 . 1 12 12 THR HG21 H 1 1.163 0.001 . . . . . . A 12 THR HG21 . 31110 1
72 . 1 . 1 12 12 THR HG22 H 1 1.163 0.001 . . . . . . A 12 THR HG22 . 31110 1
73 . 1 . 1 12 12 THR HG23 H 1 1.163 0.001 . . . . . . A 12 THR HG23 . 31110 1
74 . 1 . 1 13 13 ALA H H 1 8.098 0.002 . . . . . . A 13 ALA H . 31110 1
75 . 1 . 1 13 13 ALA HA H 1 4.280 0.003 . . . . . . A 13 ALA HA . 31110 1
76 . 1 . 1 13 13 ALA HB1 H 1 1.248 0.008 . . . . . . A 13 ALA HB1 . 31110 1
77 . 1 . 1 13 13 ALA HB2 H 1 1.248 0.008 . . . . . . A 13 ALA HB2 . 31110 1
78 . 1 . 1 13 13 ALA HB3 H 1 1.248 0.008 . . . . . . A 13 ALA HB3 . 31110 1
79 . 1 . 1 14 14 ILE H H 1 7.632 0.002 . . . . . . A 14 ILE H . 31110 1
80 . 1 . 1 14 14 ILE HA H 1 3.415 0.003 . . . . . . A 14 ILE HA . 31110 1
81 . 1 . 1 14 14 ILE HB H 1 1.567 0.004 . . . . . . A 14 ILE HB . 31110 1
82 . 1 . 1 14 14 ILE HG12 H 1 0.840 0.000 . . . . . . A 14 ILE HG12 . 31110 1
83 . 1 . 1 14 14 ILE HG13 H 1 0.840 0.000 . . . . . . A 14 ILE HG13 . 31110 1
84 . 1 . 1 14 14 ILE HG21 H 1 0.860 0.006 . . . . . . A 14 ILE HG21 . 31110 1
85 . 1 . 1 14 14 ILE HG22 H 1 0.860 0.006 . . . . . . A 14 ILE HG22 . 31110 1
86 . 1 . 1 14 14 ILE HG23 H 1 0.860 0.006 . . . . . . A 14 ILE HG23 . 31110 1
87 . 1 . 1 14 14 ILE HD11 H 1 0.818 0.022 . . . . . . A 14 ILE HD11 . 31110 1
88 . 1 . 1 14 14 ILE HD12 H 1 0.818 0.022 . . . . . . A 14 ILE HD12 . 31110 1
89 . 1 . 1 14 14 ILE HD13 H 1 0.818 0.022 . . . . . . A 14 ILE HD13 . 31110 1
90 . 1 . 1 15 15 ILE H H 1 6.777 0.003 . . . . . . A 15 ILE H . 31110 1
91 . 1 . 1 15 15 ILE HA H 1 4.193 0.002 . . . . . . A 15 ILE HA . 31110 1
92 . 1 . 1 15 15 ILE HB H 1 1.760 0.002 . . . . . . A 15 ILE HB . 31110 1
93 . 1 . 1 15 15 ILE HG12 H 1 1.428 0.001 . . . . . . A 15 ILE HG12 . 31110 1
94 . 1 . 1 15 15 ILE HG13 H 1 1.023 0.004 . . . . . . A 15 ILE HG13 . 31110 1
95 . 1 . 1 15 15 ILE HG21 H 1 0.798 0.000 . . . . . . A 15 ILE HG21 . 31110 1
96 . 1 . 1 15 15 ILE HG22 H 1 0.798 0.000 . . . . . . A 15 ILE HG22 . 31110 1
97 . 1 . 1 15 15 ILE HG23 H 1 0.798 0.000 . . . . . . A 15 ILE HG23 . 31110 1
98 . 1 . 1 15 15 ILE HD11 H 1 0.816 0.003 . . . . . . A 15 ILE HD11 . 31110 1
99 . 1 . 1 15 15 ILE HD12 H 1 0.816 0.003 . . . . . . A 15 ILE HD12 . 31110 1
100 . 1 . 1 15 15 ILE HD13 H 1 0.816 0.003 . . . . . . A 15 ILE HD13 . 31110 1
stop_
save_