data_4406
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4406
_Entry.Title
;
The cyclic peptide contryphan-R from Conus radiatus
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 1999-09-15
_Entry.Accession_date 1999-09-16
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 P. Pallaghy . K. . 4406
2 A. Melnikova . P. . 4406
3 E. Jimenez . C. . 4406
4 B. Olivera . M. . 4406
5 R. Norton . S. . 4406
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 4406
coupling_constants 1 4406
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 49 4406
'coupling constants' 5 4406
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 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 4406
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 4408 'minor form' 4406
PDB 1QFB 'BMRB Entry Tracking System' 4406
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4406
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 99400497
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation
;
Pallaghy, P. K., Melnikova, A. P., Jimenez, E. C., Olivera, B. M., and
Norton, R. S., "Solution structure of contryphan-R, a naturally occurring
disulfide-bridged octapeptide containing D-tryptophan: comparison with
protein loops," Biochemistry 38, 11553-11559 (1999).
;
_Citation.Title
;
Solution structure of contryphan-R, a naturally occurring
disulfide-bridged octapeptide containing D-tryptophan: comparison with
protein loops
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 38
_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 11553
_Citation.Page_last 11559
_Citation.Year 1999
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 P. Pallaghy . K. . 4406 1
2 A. Melnikova . P. . 4406 1
3 E. Jimenez . C. . 4406 1
4 B. Olivera . M. . 4406 1
5 R. Norton . S. . 4406 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'Conus peptide' 4406 1
'cyclic peptide' 4406 1
D-configuration 4406 1
'disulfide bridge' 4406 1
'stiff-tail syndrome' 4406 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_contryphan-R
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_contryphan-R
_Assembly.Entry_ID 4406
_Assembly.ID 1
_Assembly.Name contryphan-R
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_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 'fully oxidized'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 4406 1
stop_
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 'contryphan-R subunit 1' 1 $contryphan-R . . . native . . . . . 4406 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . 4406 1
stop_
loop_
_Entity_deleted_atom.ID
_Entity_deleted_atom.Entity_atom_list_ID
_Entity_deleted_atom.Entity_assembly_ID
_Entity_deleted_atom.Entity_ID
_Entity_deleted_atom.Comp_ID
_Entity_deleted_atom.Comp_index_ID
_Entity_deleted_atom.Seq_ID
_Entity_deleted_atom.Atom_ID
_Entity_deleted_atom.Auth_entity_assembly_ID
_Entity_deleted_atom.Auth_seq_ID
_Entity_deleted_atom.Auth_comp_ID
_Entity_deleted_atom.Auth_atom_ID
_Entity_deleted_atom.Entry_ID
_Entity_deleted_atom.Assembly_ID
1 . . 1 CYS 2 2 HG . . . . 4406 1
2 . . 1 CYS 8 8 HG . . . . 4406 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
. PDB 1QFB . . . . . . 4406 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
contryphan-R abbreviation 4406 1
contryphan-R system 4406 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_contryphan-R
_Entity.Sf_category entity
_Entity.Sf_framecode contryphan-R
_Entity.Entry_ID 4406
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name contryphan-R
_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 GCXXEPWCX
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 9
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_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
;
X3 = hydroxyproline = HYPR
X4 = D-Tyrosine = DTR
X8 = cysteinamide = CYS_NH2
;
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
contryphan-R abbreviation 4406 1
contryphan-R common 4406 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . GLY . 4406 1
2 . CYS . 4406 1
3 . HYP . 4406 1
4 . DTR . 4406 1
5 . GLU . 4406 1
6 . PRO . 4406 1
7 . TRP . 4406 1
8 . CYS . 4406 1
9 . NH2 . 4406 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 4406 1
. CYS 2 2 4406 1
. HYP 3 3 4406 1
. DTR 4 4 4406 1
. GLU 5 5 4406 1
. PRO 6 6 4406 1
. TRP 7 7 4406 1
. CYS 8 8 4406 1
. NH2 9 9 4406 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 4406
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $contryphan-R . 61998 . . 'Conus radiatus' 'Conus radiatus' . . Eukaryota Metazoa Conus radiatus . . . . 'venom duct' . . . . . . . . . . . . . . . . 4406 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 4406
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $contryphan-R . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4406 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_HYP
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_HYP
_Chem_comp.Entry_ID 4406
_Chem_comp.ID HYP
_Chem_comp.Provenance .
_Chem_comp.Name 4-HYDROXYPROLINE
_Chem_comp.Type 'L-peptide linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code HYP
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code P
_Chem_comp.Three_letter_code HYP
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID PRO
_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 HYDROXYPROLINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H9 N O3'
_Chem_comp.Formula_weight 131.130
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site PDBJ
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 14 14:23:16 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4406 HYP
C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4406 HYP
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 4406 HYP
O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 4406 HYP
O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 4406 HYP
O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 4406 HYP
PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 4406 HYP
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,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4406 HYP
(4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 4406 HYP
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 0 . . . . no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 4406 HYP
CA . CA . . C . . S 0 . . . . no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 4406 HYP
C . C . . C . . N 0 . . . . no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 4406 HYP
O . O . . O . . N 0 . . . . no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 4406 HYP
CB . CB . . C . . N 0 . . . . no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 4406 HYP
CG . CG . . C . . R 0 . . . . no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 4406 HYP
CD . CD . . C . . N 0 . . . . no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 4406 HYP
OD1 . OD1 . . O . . N 0 . . . . no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 4406 HYP
OXT . OXT . . O . . N 0 . . . . no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 4406 HYP
H . H . . H . . N 0 . . . . no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 4406 HYP
HA . HA . . H . . N 0 . . . . no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 4406 HYP
HB2 . HB2 . . H . . N 0 . . . . no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 4406 HYP
HB3 . HB3 . . H . . N 0 . . . . no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 4406 HYP
HG . HG . . H . . N 0 . . . . no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 4406 HYP
HD22 . HD22 . . H . . N 0 . . . . no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 4406 HYP
HD23 . HD23 . . H . . N 0 . . . . no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 4406 HYP
HD1 . HD1 . . H . . N 0 . . . . no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 4406 HYP
HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 4406 HYP
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA no N 1 . 4406 HYP
2 . SING N CD no N 2 . 4406 HYP
3 . SING N H no N 3 . 4406 HYP
4 . SING CA C no N 4 . 4406 HYP
5 . SING CA CB no N 5 . 4406 HYP
6 . SING CA HA no N 6 . 4406 HYP
7 . DOUB C O no N 7 . 4406 HYP
8 . SING C OXT no N 8 . 4406 HYP
9 . SING CB CG no N 9 . 4406 HYP
10 . SING CB HB2 no N 10 . 4406 HYP
11 . SING CB HB3 no N 11 . 4406 HYP
12 . SING CG CD no N 12 . 4406 HYP
13 . SING CG OD1 no N 13 . 4406 HYP
14 . SING CG HG no N 14 . 4406 HYP
15 . SING CD HD22 no N 15 . 4406 HYP
16 . SING CD HD23 no N 16 . 4406 HYP
17 . SING OD1 HD1 no N 17 . 4406 HYP
18 . SING OXT HXT no N 18 . 4406 HYP
stop_
save_
save_chem_comp_DTR
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DTR
_Chem_comp.Entry_ID 4406
_Chem_comp.ID DTR
_Chem_comp.Provenance .
_Chem_comp.Name D-TRYPTOPHAN
_Chem_comp.Type 'D-peptide linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code DTR
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code W
_Chem_comp.Three_letter_code DTR
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C11 H12 N2 O2'
_Chem_comp.Formula_weight 204.225
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag yes
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site PDBE
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 14 15:49:57 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4406 DTR
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4406 DTR
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 InChI InChI 1.03 4406 DTR
N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 4406 DTR
N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 4406 DTR
O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 4406 DTR
QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 4406 DTR
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
'(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4406 DTR
D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 4406 DTR
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 0 . . . . no no . . . . 25.884 . -1.142 . 31.084 . -3.573 2.693 6.696 1 . 4406 DTR
CA . CA . . C . . R 0 . . . . no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 4406 DTR
CB . CB . . C . . N 0 . . . . no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 4406 DTR
CG . CG . . C . . N 0 . . . . yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 4406 DTR
CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 4406 DTR
NE1 . NE1 . . N . . N 0 . . . . yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 4406 DTR
CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 4406 DTR
CZ2 . CZ2 . . C . . N 0 . . . . yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 4406 DTR
CH2 . CH2 . . C . . N 0 . . . . yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 4406 DTR
CZ3 . CZ3 . . C . . N 0 . . . . yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 4406 DTR
CE3 . CE3 . . C . . N 0 . . . . yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 4406 DTR
CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 4406 DTR
C . C . . C . . N 0 . . . . no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 4406 DTR
O . O . . O . . N 0 . . . . no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 4406 DTR
OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 4406 DTR
H . H . . H . . N 0 . . . . no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 4406 DTR
HN2 . HN2 . . H . . N 0 . . . . no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 4406 DTR
HA . HA . . H . . N 0 . . . . no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 4406 DTR
HB2 . HB2 . . H . . N 0 . . . . no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 4406 DTR
HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 4406 DTR
HD1 . HD1 . . H . . N 0 . . . . no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 4406 DTR
HE1 . HE1 . . H . . N 0 . . . . no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 4406 DTR
HZ2 . HZ2 . . H . . N 0 . . . . no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 4406 DTR
HH2 . HH2 . . H . . N 0 . . . . no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 4406 DTR
HZ3 . HZ3 . . H . . N 0 . . . . no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 4406 DTR
HE3 . HE3 . . H . . N 0 . . . . no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 4406 DTR
HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 4406 DTR
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA no N 1 . 4406 DTR
2 . SING N H no N 2 . 4406 DTR
3 . SING N HN2 no N 3 . 4406 DTR
4 . SING CA CB no N 4 . 4406 DTR
5 . SING CA C no N 5 . 4406 DTR
6 . SING CA HA no N 6 . 4406 DTR
7 . SING CB CG no N 7 . 4406 DTR
8 . SING CB HB2 no N 8 . 4406 DTR
9 . SING CB HB3 no N 9 . 4406 DTR
10 . DOUB CG CD1 yes N 10 . 4406 DTR
11 . SING CG CD2 yes N 11 . 4406 DTR
12 . SING CD1 NE1 yes N 12 . 4406 DTR
13 . SING CD1 HD1 no N 13 . 4406 DTR
14 . SING NE1 CE2 yes N 14 . 4406 DTR
15 . SING NE1 HE1 no N 15 . 4406 DTR
16 . DOUB CE2 CZ2 yes N 16 . 4406 DTR
17 . SING CE2 CD2 yes N 17 . 4406 DTR
18 . SING CZ2 CH2 yes N 18 . 4406 DTR
19 . SING CZ2 HZ2 no N 19 . 4406 DTR
20 . DOUB CH2 CZ3 yes N 20 . 4406 DTR
21 . SING CH2 HH2 no N 21 . 4406 DTR
22 . SING CZ3 CE3 yes N 22 . 4406 DTR
23 . SING CZ3 HZ3 no N 23 . 4406 DTR
24 . DOUB CE3 CD2 yes N 24 . 4406 DTR
25 . SING CE3 HE3 no N 25 . 4406 DTR
26 . DOUB C O no N 26 . 4406 DTR
27 . SING C OXT no N 27 . 4406 DTR
28 . SING OXT HXT no N 28 . 4406 DTR
stop_
save_
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 4406
_Chem_comp.ID NH2
_Chem_comp.Provenance .
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2008-10-14
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_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 'H2 N'
_Chem_comp.Formula_weight 16.023
_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 2FLY
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 14 10:32:06 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1/H3N/h1H3 InChI InChI 1.02b 4406 NH2
N SMILES ACDLabs 10.04 4406 NH2
[NH2] SMILES CACTVS 3.341 4406 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4406 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 4406 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4406 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4406 NH2
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
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 4406 NH2
l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4406 NH2
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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4406 NH2
HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4406 NH2
HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4406 NH2
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N HN1 no N 1 . 4406 NH2
2 . SING N HN2 no N 2 . 4406 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4406
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'pH 3.0'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 contryphan-R . . . 1 $contryphan-R . . 4.0 . . mM . . . . 4406 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 4406
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 3.0 0.2 n/a 4406 1
temperature 278 0.5 K 4406 1
stop_
save_
############################
# Computer software used #
############################
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 4406
_Software.ID 1
_Software.Name XEASY
_Software.Version 1.3.13
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'peak assignment' 4406 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 4406
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4406
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer Bruker DRX . 600 . . . 4406 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 4406
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 . . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4406 1
stop_
save_
save_NMR_applied_experiment
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_applied_experiment
_NMR_spec_expt.Entry_ID 4406
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name .
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID 1
_NMR_spec_expt.Software_label $XEASY
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details '1D, NOESY, TCOSY, DQFCOSY'
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 4406
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4406 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_chem_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set_1
_Assigned_chem_shift_list.Entry_ID 4406
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $sample_1 . 4406 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 GLY HA2 H 1 3.88 . . 1 . . . . . . . . 4406 1
2 . 1 1 1 1 GLY HA3 H 1 3.88 . . 1 . . . . . . . . 4406 1
3 . 1 1 2 2 CYS H H 1 8.51 . . 1 . . . . . . . . 4406 1
4 . 1 1 2 2 CYS HA H 1 4.73 . . 1 . . . . . . . . 4406 1
5 . 1 1 2 2 CYS HB2 H 1 2.57 . . 1 . . . . . . . . 4406 1
6 . 1 1 2 2 CYS HB3 H 1 3.04 . . 1 . . . . . . . . 4406 1
7 . 1 1 3 3 HYP HA H 1 4.49 . . 1 . . . . . . . . 4406 1
8 . 1 1 3 3 HYP HB2 H 1 1.21 . . 1 . . . . . . . . 4406 1
9 . 1 1 3 3 HYP HB3 H 1 2.12 . . 1 . . . . . . . . 4406 1
10 . 1 1 3 3 HYP HG H 1 2.12 . . 1 . . . . . . . . 4406 1
11 . 1 1 3 3 HYP HD22 H 1 3.88 . . 1 . . . . . . . . 4406 1
12 . 1 1 3 3 HYP HD23 H 1 3.88 . . 1 . . . . . . . . 4406 1
13 . 1 1 4 4 DTR H H 1 8.85 . . 1 . . . . . . . . 4406 1
14 . 1 1 4 4 DTR HA H 1 5.05 . . 1 . . . . . . . . 4406 1
15 . 1 1 4 4 DTR HB2 H 1 3.06 . . 1 . . . . . . . . 4406 1
16 . 1 1 4 4 DTR HB3 H 1 3.32 . . 1 . . . . . . . . 4406 1
17 . 1 1 4 4 DTR HD1 H 1 7.18 . . 1 . . . . . . . . 4406 1
18 . 1 1 4 4 DTR HE1 H 1 10.15 . . 1 . . . . . . . . 4406 1
19 . 1 1 4 4 DTR HE3 H 1 7.50 . . 1 . . . . . . . . 4406 1
20 . 1 1 4 4 DTR HZ2 H 1 7.44 . . 1 . . . . . . . . 4406 1
21 . 1 1 4 4 DTR HZ3 H 1 7.04 . . 1 . . . . . . . . 4406 1
22 . 1 1 4 4 DTR HH2 H 1 7.17 . . 1 . . . . . . . . 4406 1
23 . 1 1 5 5 GLU H H 1 6.90 . . 1 . . . . . . . . 4406 1
24 . 1 1 5 5 GLU HA H 1 4.67 . . 1 . . . . . . . . 4406 1
25 . 1 1 5 5 GLU HB2 H 1 0.25 . . 1 . . . . . . . . 4406 1
26 . 1 1 5 5 GLU HB3 H 1 0.62 . . 1 . . . . . . . . 4406 1
27 . 1 1 5 5 GLU HG2 H 1 2.19 . . 1 . . . . . . . . 4406 1
28 . 1 1 5 5 GLU HG3 H 1 2.31 . . 1 . . . . . . . . 4406 1
29 . 1 1 6 6 PRO HA H 1 4.10 . . 1 . . . . . . . . 4406 1
30 . 1 1 6 6 PRO HB2 H 1 2.08 . . 1 . . . . . . . . 4406 1
31 . 1 1 6 6 PRO HB3 H 1 2.39 . . 1 . . . . . . . . 4406 1
32 . 1 1 6 6 PRO HG2 H 1 2.10 . . 1 . . . . . . . . 4406 1
33 . 1 1 6 6 PRO HG3 H 1 2.16 . . 1 . . . . . . . . 4406 1
34 . 1 1 6 6 PRO HD2 H 1 3.41 . . 1 . . . . . . . . 4406 1
35 . 1 1 6 6 PRO HD3 H 1 3.62 . . 1 . . . . . . . . 4406 1
36 . 1 1 7 7 TRP H H 1 6.29 . . 1 . . . . . . . . 4406 1
37 . 1 1 7 7 TRP HA H 1 4.75 . . 1 . . . . . . . . 4406 1
38 . 1 1 7 7 TRP HB2 H 1 3.25 . . 1 . . . . . . . . 4406 1
39 . 1 1 7 7 TRP HB3 H 1 3.56 . . 1 . . . . . . . . 4406 1
40 . 1 1 7 7 TRP HD1 H 1 7.10 . . 1 . . . . . . . . 4406 1
41 . 1 1 7 7 TRP HE1 H 1 10.35 . . 1 . . . . . . . . 4406 1
42 . 1 1 7 7 TRP HE3 H 1 7.61 . . 1 . . . . . . . . 4406 1
43 . 1 1 7 7 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 4406 1
44 . 1 1 7 7 TRP HZ3 H 1 7.20 . . 1 . . . . . . . . 4406 1
45 . 1 1 7 7 TRP HH2 H 1 7.17 . . 1 . . . . . . . . 4406 1
46 . 1 1 8 8 CYS H H 1 7.10 . . 1 . . . . . . . . 4406 1
47 . 1 1 8 8 CYS HA H 1 4.26 . . 1 . . . . . . . . 4406 1
48 . 1 1 8 8 CYS HB2 H 1 3.05 . . 1 . . . . . . . . 4406 1
49 . 1 1 8 8 CYS HB3 H 1 3.11 . . 1 . . . . . . . . 4406 1
stop_
save_