data_15629
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15629
_Entry.Title
;
Conformation A configuration delta 7 and 8 and Conformation B Configuration lambda 4 of the Metal-Bound Pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2008-01-21
_Entry.Accession_date 2008-01-21
_Entry.Last_release_date 2008-06-27
_Entry.Original_release_date 2008-06-27
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.8.112
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details
;
The studied system is pyoverdine Pvd1-Ga(III) complex (studied at 253K).
This system is obviously showing two different sets of chemical shifts.
The result is the achievement of two distinct conformers: Pvd1_A and Pvd1_B,
which have distinct chemical shifts sets and distinct restraints. The metal ion
coordination site of each of these conformers can have 16 distinct geometric
configurations: eight delta (D) configurations (noticed from 1D to 8D) and eight
lambda (L) configurations (noticed from 1L to 8L). Because of a lack of obvious
experimental data to define the geometry of this metal ion coordination site we
defined them with imposed distances and distinct sets of improper angles, one
for each geometry (based on previously published siderophore-metal ion complex
structures). As a result of the computations we got one geometry for the B
conformer (PvdI-Ga(III) B geometry 4L) but two geometries fo the A conformer
(PvdI-Ga(III) A geometry 7D and PvdI-Ga(III) A geometry 8D).
;
_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 Emeric Wasielewski . . . 15629
2 Der-Lii Tzou . . . 15629
3 Baudouin Dillmann . . . 15629
4 Jerzy Czaplicki . . . 15629
5 Mohamed Abdallah . A. . 15629
6 Andrew Atkinson . R. . 15629
7 Bruno Kieffer . . . 15629
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 . 'Laboratoire de Biologie et de Genomique Structurales, Biomolecular NMR group, IGBMC UMR 7104 CNRS, ESBS' . 15629
2 . 'Institue of Chemistry, Academia Sinica' . 15629
3 . 'Universit Paul Sabatier / Institut de Pharmacologie et de Biologie Structurale CNRS' . 15629
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 15629
coupling_constants 2 15629
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 146 15629
'13C chemical shifts' 82 15629
'15N chemical shifts' 20 15629
'coupling constants' 11 15629
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 . . 2008-06-27 2008-01-21 original author . 15629
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 15629
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16078193
_Citation.Full_citation .
_Citation.Title 'A Low-Temperature Heteronuclear NMR Study of Two Exchanging Conformation s of Metal-Bound Pyoverdin PaA from Pseudomonas aeruginosa'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biopolymers
_Citation.Journal_name_full Biopolymers
_Citation.Journal_volume 79
_Citation.Journal_issue 3
_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 139
_Citation.Page_last 149
_Citation.Year 2005
_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 Der-Lii Tzou . . . 15629 1
2 Emeric Wasielewski . . . 15629 1
3 Mohamed Abdallah . A. . 15629 1
4 Bruno Kieffer . . . 15629 1
5 Andrew Atkinson . R. . 15629 1
stop_
save_
save_citation_2
_Citation.Sf_category citations
_Citation.Sf_framecode citation_2
_Citation.Entry_ID 15629
_Citation.ID 2
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 18298082
_Citation.Full_citation .
_Citation.Title 'Multiple conformations of the metal-bound pyoverdine PvdI, a siderophore of Pseudomonas aeruginosa: a nuclear magnetic resonance study'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full Biochemistry
_Citation.Journal_volume 47
_Citation.Journal_issue 11
_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 3397
_Citation.Page_last 3406
_Citation.Year 2008
_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 Emeric Wasielewski . . . 15629 2
2 Der-Lii Tzou . . . 15629 2
3 Baudouin Dillmann . . . 15629 2
4 Jerzy Czaplicki . . . 15629 2
5 Mohamed Abdallah . A. . 15629 2
6 Andrew Atkinson . R. . 15629 2
7 Bruno Kieffer . . . 15629 2
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'conformational exchange' 15629 2
'iron transport' 15629 2
'isotopic labelling' 15629 2
NMR 15629 2
siderophore 15629 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15629
_Assembly.ID 1
_Assembly.Name 'complex pyoverdine PvdI-Ga(III)'
_Assembly.BMRB_code .
_Assembly.Number_of_components 3
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds yes
_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 'Pvd1, conformer A' 1 $Pvd1 A . yes bound yes yes . . . 15629 1
2 'Pvd1, conformer B' 1 $Pvd1 A . yes bound yes yes . . . 15629 1
3 'GALLIUM (III) ION, A' 2 $GA B . yes native no no . . 'diamagnetic isosteric substitute for FER (III) ion' 15629 1
4 'GALLIUM (III) ION, B' 2 $GA B . yes native no no . . 'diamagnetic isosteric substitute for FER (III) ion' 15629 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 coordination single . 1 . 1 CHR 1 1 O6 . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
2 coordination single . 1 . 1 CHR 1 1 O7 . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
3 coordination single . 1 . 1 OHO 5 5 OE . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
4 coordination single . 1 . 1 OHO 5 5 OZ . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
5 coordination single . 1 . 1 OHO 7 7 OE . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
6 coordination single . 1 . 1 OHO 7 7 OZ . 3 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
7 coordination single . 2 . 1 CHR 1 1 O6 . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
8 coordination single . 2 . 1 CHR 1 1 O7 . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
9 coordination single . 2 . 1 OHO 5 5 OE . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
10 coordination single . 2 . 1 OHO 5 5 OZ . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
11 coordination single . 2 . 1 OHO 7 7 OE . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 1
12 coordination single . 2 . 1 OHO 7 7 OZ . 4 . 2 GA 1 1 GA . . . . . . . . . . 15629 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 OHO 5 5 HE . 4 OHO HE 15629 1
. . 1 1 OHO 7 7 HE . 6 OHO HE 15629 1
. . 1 1 CHR 1 1 H6 . 0 CHR H6 15629 1
. . 1 1 CHR 1 1 H7 . 0 CHR H7 15629 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'iron carrier for Gram-negative bacterium Pseudomonas aeruginosa ATCC 15692' 15629 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Pvd1
_Entity.Sf_category entity
_Entity.Sf_framecode Pvd1
_Entity.Entry_ID 15629
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Pvd1
_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 XSRSXKXTT
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 9
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all free'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1572.727
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
siderophore 15629 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 0 CHR . 15629 1
2 1 SER . 15629 1
3 2 ARG . 15629 1
4 3 SER . 15629 1
5 4 OHO . 15629 1
6 5 LYS . 15629 1
7 6 OHO . 15629 1
8 7 THR . 15629 1
9 8 THR . 15629 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
. CHR 1 1 15629 1
. SER 2 2 15629 1
. ARG 3 3 15629 1
. SER 4 4 15629 1
. OHO 5 5 15629 1
. LYS 6 6 15629 1
. OHO 7 7 15629 1
. THR 8 8 15629 1
. THR 9 9 15629 1
stop_
save_
save_GA
_Entity.Sf_category entity
_Entity.Sf_framecode GA
_Entity.Entry_ID 15629
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name GA
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID GA
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . GA . 15629 2
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 15629
_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 $Pvd1 . 287 organism . 'Pseudomonas aeruginosa ATCC 15692' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa PAO2 . . . . . . . . . . . . . . . . . . . . 15629 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 15629
_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 $Pvd1 . 'purified from the natural source' 'Pseudomonas aeruginosa ATCC 15692' . . . . . PAO2 . . . . . . . . . . . . . . . . . . . . . . 15629 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_CHR
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CHR
_Chem_comp.Entry_ID 15629
_Chem_comp.ID CHR
_Chem_comp.Provenance .
_Chem_comp.Name 2,3-DIAMINO-6,7-DIHYDROXYQUINOLINE-BASED-CHROMOPHORE
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code CHR
_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.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 'C35 H33 N O12'
_Chem_comp.Formula_weight 659.636
_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
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Aug 20 19:43:34 2007
;
_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
Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC SMILES OpenEye/OEToolkits 1.4.2 15629 CHR
Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15629 CHR
CNC1C(O)C(O)C(C)OC1OC2C(OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#CC6(OC6C#CC=C25)C7COC(=O)O7 SMILES_CANONICAL CACTVS 2.87 15629 CHR
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C/C=C\25)[C@H]7COC(=O)O7 SMILES CACTVS 2.87 15629 CHR
InChI=1/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 INCHI InChi 1 15629 CHR
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
'(1aS,5R,6R,9aR)-6-{[2,6-dideoxy-2-(methylamino)-a-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate' 'SYSTEMATIC NAME' ACD-LABS 4.04 15629 CHR
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
C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C10 . C10 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C11 . C11 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C12 . C12 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C13 . C13 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C14 . C14 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C15 . C15 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C16 . C16 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C17 . C17 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C18 . C18 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C19 . C19 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C20 . C20 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C21 . C21 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C22 . C22 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C23 . C23 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C24 . C24 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C25 . C25 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C26 . C26 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C27 . C27 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C28 . C28 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C29 . C29 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C3 . C3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C30 . C30 . . C . N . 0 . . . . yes no . . . . . . . . . . . . . . . 15629 CHR
C31 . C31 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C32 . C32 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C33 . C33 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C34 . C34 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C35 . C35 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C4 . C4 . . C . S . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C5 . C5 . . C . R . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H10 . H10 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H11 . H11 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H12 . H12 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H13 . H13 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H14 . H14 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H15 . H15 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H16 . H16 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H17 . H17 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H181 . H181 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H182 . H182 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H183 . H183 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H191 . H191 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H192 . H192 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H193 . H193 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H23 . H23 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H24 . H24 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H27 . H27 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H29 . H29 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H311 . H311 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H312 . H312 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H313 . H313 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H321 . H321 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H322 . H322 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H323 . H323 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H33 . H33 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H351 . H351 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H352 . H352 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H5 . H5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
H8 . H8 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
HN1 . HN1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
HO4 . HO4 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
HO5 . HO5 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
HO9 . HO9 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O1 . O1 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O10 . O10 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O11 . O11 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O12 . O12 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O3 . O3 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O5 . O5 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O6 . O6 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O7 . O7 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O8 . O8 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
O9 . O9 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 CHR
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 C1 C2 . . . . 15629 CHR
2 . SING C1 C9 . . . . 15629 CHR
3 . DOUB C1 C12 . . . . 15629 CHR
4 . TRIP C2 C3 . . . . 15629 CHR
5 . SING C3 C4 . . . . 15629 CHR
6 . SING C4 O2 . . . . 15629 CHR
7 . SING C4 C5 . . . . 15629 CHR
8 . SING C4 C33 . . . . 15629 CHR
9 . SING O2 C5 . . . . 15629 CHR
10 . SING C5 C6 . . . . 15629 CHR
11 . SING C5 H5 . . . . 15629 CHR
12 . TRIP C6 C7 . . . . 15629 CHR
13 . SING C7 C8 . . . . 15629 CHR
14 . DOUB C8 C9 . . . . 15629 CHR
15 . SING C8 H8 . . . . 15629 CHR
16 . SING C9 C10 . . . . 15629 CHR
17 . SING C10 O1 . . . . 15629 CHR
18 . SING C10 C11 . . . . 15629 CHR
19 . SING C10 H10 . . . . 15629 CHR
20 . SING O1 C13 . . . . 15629 CHR
21 . SING C11 O6 . . . . 15629 CHR
22 . SING C11 C12 . . . . 15629 CHR
23 . SING C11 H11 . . . . 15629 CHR
24 . SING O6 C20 . . . . 15629 CHR
25 . SING C12 H12 . . . . 15629 CHR
26 . SING C13 O3 . . . . 15629 CHR
27 . SING C13 C14 . . . . 15629 CHR
28 . SING C13 H13 . . . . 15629 CHR
29 . SING O3 C17 . . . . 15629 CHR
30 . SING C14 N1 . . . . 15629 CHR
31 . SING C14 C15 . . . . 15629 CHR
32 . SING C14 H14 . . . . 15629 CHR
33 . SING N1 C19 . . . . 15629 CHR
34 . SING N1 HN1 . . . . 15629 CHR
35 . SING C19 H191 . . . . 15629 CHR
36 . SING C19 H192 . . . . 15629 CHR
37 . SING C19 H193 . . . . 15629 CHR
38 . SING C15 O4 . . . . 15629 CHR
39 . SING C15 C16 . . . . 15629 CHR
40 . SING C15 H15 . . . . 15629 CHR
41 . SING O4 HO4 . . . . 15629 CHR
42 . SING C16 O5 . . . . 15629 CHR
43 . SING C16 C17 . . . . 15629 CHR
44 . SING C16 H16 . . . . 15629 CHR
45 . SING O5 HO5 . . . . 15629 CHR
46 . SING C17 C18 . . . . 15629 CHR
47 . SING C17 H17 . . . . 15629 CHR
48 . SING C18 H181 . . . . 15629 CHR
49 . SING C18 H182 . . . . 15629 CHR
50 . SING C18 H183 . . . . 15629 CHR
51 . DOUB C20 O7 . . . . 15629 CHR
52 . SING C20 C21 . . . . 15629 CHR
53 . DOUB C21 C22 . . . . 15629 CHR
54 . SING C21 C26 . . . . 15629 CHR
55 . SING C22 O9 . . . . 15629 CHR
56 . SING C22 C23 . . . . 15629 CHR
57 . SING O9 HO9 . . . . 15629 CHR
58 . DOUB C23 C24 . . . . 15629 CHR
59 . SING C23 H23 . . . . 15629 CHR
60 . SING C24 C25 . . . . 15629 CHR
61 . SING C24 H24 . . . . 15629 CHR
62 . DOUB C25 C26 . . . . 15629 CHR
63 . SING C25 C30 . . . . 15629 CHR
64 . SING C26 C27 . . . . 15629 CHR
65 . DOUB C27 C28 . . . . 15629 CHR
66 . SING C27 H27 . . . . 15629 CHR
67 . SING C28 O8 . . . . 15629 CHR
68 . SING C28 C29 . . . . 15629 CHR
69 . SING O8 C31 . . . . 15629 CHR
70 . SING C31 H311 . . . . 15629 CHR
71 . SING C31 H312 . . . . 15629 CHR
72 . SING C31 H313 . . . . 15629 CHR
73 . DOUB C29 C30 . . . . 15629 CHR
74 . SING C29 H29 . . . . 15629 CHR
75 . SING C30 C32 . . . . 15629 CHR
76 . SING C32 H321 . . . . 15629 CHR
77 . SING C32 H322 . . . . 15629 CHR
78 . SING C32 H323 . . . . 15629 CHR
79 . SING C33 O10 . . . . 15629 CHR
80 . SING C33 C35 . . . . 15629 CHR
81 . SING C33 H33 . . . . 15629 CHR
82 . SING O10 C34 . . . . 15629 CHR
83 . DOUB C34 O11 . . . . 15629 CHR
84 . SING C34 O12 . . . . 15629 CHR
85 . SING O12 C35 . . . . 15629 CHR
86 . SING C35 H351 . . . . 15629 CHR
87 . SING C35 H352 . . . . 15629 CHR
stop_
save_
save_chem_comp_OHO
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_OHO
_Chem_comp.Entry_ID 15629
_Chem_comp.ID OHO
_Chem_comp.Provenance .
_Chem_comp.Name N-FORMYL-N-HYDROXYORNITHINE
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code OHO
_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.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 'C7 H13 N O2'
_Chem_comp.Formula_weight 143.184
_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
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 21 00:45:57 2007
;
_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
C1CCC(CC1)NC(=O)O SMILES OpenEye/OEToolkits 1.4.2 15629 OHO
C1CCC(CC1)NC(=O)O SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15629 OHO
InChI=1/C7H13NO2/c9-7(10)8-6-4-2-1-3-5-6/h6,8H,1-5H2,(H,9,10) INCHI InChi 1 15629 OHO
OC(=O)NC1CCCCC1 SMILES CACTVS 2.87 15629 OHO
OC(=O)NC1CCCCC1 SMILES_CANONICAL CACTVS 2.87 15629 OHO
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
'cyclohexylcarbamic acid' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15629 OHO
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
C . C . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
C1 . C1 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
C3 . C3 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H1 . H1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H21 . H21 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H22 . H22 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H31 . H31 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H32 . H32 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H41 . H41 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H42 . H42 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H51 . H51 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H52 . H52 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H61 . H61 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
H62 . H62 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
HN . HN . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
HXT . HXT . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
N . N . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
O . O . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15629 OHO
OXT . OXT . . O . N . 0 . . . . no yes . . . . . . . . . . . . . . . 15629 OHO
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 C . . . . 15629 OHO
2 . SING N C1 . . . . 15629 OHO
3 . SING N HN . . . . 15629 OHO
4 . DOUB C O . . . . 15629 OHO
5 . SING C OXT . . . . 15629 OHO
6 . SING OXT HXT . . . . 15629 OHO
7 . SING C1 C2 . . . . 15629 OHO
8 . SING C1 C6 . . . . 15629 OHO
9 . SING C1 H1 . . . . 15629 OHO
10 . SING C2 C3 . . . . 15629 OHO
11 . SING C2 H21 . . . . 15629 OHO
12 . SING C2 H22 . . . . 15629 OHO
13 . SING C3 C4 . . . . 15629 OHO
14 . SING C3 H31 . . . . 15629 OHO
15 . SING C3 H32 . . . . 15629 OHO
16 . SING C4 C5 . . . . 15629 OHO
17 . SING C4 H41 . . . . 15629 OHO
18 . SING C4 H42 . . . . 15629 OHO
19 . SING C5 C6 . . . . 15629 OHO
20 . SING C5 H51 . . . . 15629 OHO
21 . SING C5 H52 . . . . 15629 OHO
22 . SING C6 H61 . . . . 15629 OHO
23 . SING C6 H62 . . . . 15629 OHO
stop_
save_
save_chem_comp_GA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_GA
_Chem_comp.Entry_ID 15629
_Chem_comp.ID GA
_Chem_comp.Provenance .
_Chem_comp.Name 'GALLIUM (III) ION'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code GA
_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.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 3
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula Ga
_Chem_comp.Formula_weight 69.723
_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
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Aug 20 21:42:30 2007
;
_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
[Ga+3] SMILES CACTVS 2.87 15629 GA
[Ga+3] SMILES OpenEye/OEToolkits 1.4.2 15629 GA
[Ga+3] SMILES_CANONICAL CACTVS 2.87 15629 GA
[Ga+3] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 15629 GA
InChI=1/Ga/q+3 INCHI InChi 1 15629 GA
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
'gallium(+3) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 15629 GA
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
GA . GA . . GA . N . 3 . . . . no no . . . . . . . . . . . . . . . 15629 GA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_15N_labelled_sample
_Sample.Sf_category sample
_Sample.Sf_framecode 15N_labelled_sample
_Sample.Entry_ID 15629
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '50% CD3CN/28% H2O/17% CD3OD/5% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Pvd1 [U-15N] 1 $assembly . . . . 7 . . mM . . . . 15629 1
stop_
save_
save_13C_15N_labelled_sample
_Sample.Sf_category sample
_Sample.Sf_framecode 13C_15N_labelled_sample
_Sample.Entry_ID 15629
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '50% CD3CN/28% H2O/17% CD3OD/5% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Pvd1 '[U-100% 13C; U-100% 15N]' 1 $assembly . . . . 7 . . mM . . . . 15629 2
stop_
save_
save_non_labelled_sample
_Sample.Sf_category sample
_Sample.Sf_framecode non_labelled_sample
_Sample.Entry_ID 15629
_Sample.ID 3
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '50% CD3CN/28% H2O/17% CD3OD/5% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 Pvd1 'natural abundance' 1 $assembly . . . . 7 . . mM . . . . 15629 3
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 15629
_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 5.6 . pH 15629 1
pressure 1 . atm 15629 1
temperature 253 . K 15629 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID 15629
_Sample_condition_list.ID 2
_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 5.6 . pH 15629 2
pressure 1 . atm 15629 2
temperature 267 . K 15629 2
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 15629
_Software.ID 1
_Software.Name 'X-PLOR NIH'
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 15629 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 15629 1
'structure solution' 15629 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 15629
_Software.ID 2
_Software.Name XEASY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bartels et al.' . . 15629 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 15629 2
'peak picking' 15629 2
stop_
save_
save_xwinnmr
_Software.Sf_category software
_Software.Sf_framecode xwinnmr
_Software.Entry_ID 15629
_Software.ID 3
_Software.Name xwinnmr
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 15629 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 15629 3
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 15629
_Software.ID 4
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15629 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 15629 4
stop_
save_
save_Molmol
_Software.Sf_category software
_Software.Sf_framecode Molmol
_Software.Entry_ID 15629
_Software.ID 5
_Software.Name Molmol
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Koradi, Billeter and Wuthrich' . . 15629 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 15629 5
stop_
save_
save_Felix
_Software.Sf_category software
_Software.Sf_framecode Felix
_Software.Entry_ID 15629
_Software.ID 6
_Software.Name FELIX
_Software.Version 2.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Accelrys Software Inc.' . . 15629 6
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 15629 6
processing 15629 6
stop_
save_
save_MATLAB
_Software.Sf_category software
_Software.Sf_framecode MATLAB
_Software.Entry_ID 15629
_Software.ID 7
_Software.Name MATLAB
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'The MathWorks Inc.' . . 15629 7
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 15629 7
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 15629
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 15629
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker DRX . 600 . . . 15629 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 15629
_Experiment_list.ID 1
_Experiment_list.Details 'Data were collected at 253K with nitrogen gas flow cooled by passage through a dewar of liquid nitrogen'
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
3 'Off-resonance ROESY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
4 '3D HNCA' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
6 '3D HNCACB' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
7 '3D HNCO' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
8 '3D HN(CO)CA' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
9 '3D HCCH-COSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
11 '3D HCCH-COSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $13C_15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
13 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
14 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
15 '2D 1H-15N CT-HMQC-J' no . . . . . . . . . . 1 $15N_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
16 '2D 1H-15N CT-HMQC-J' no . . . . . . . . . . 1 $15N_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
17 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
18 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $non_labelled_sample isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15629 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 15629
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15629 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15629 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15629 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 15629
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err 0.25
_Assigned_chem_shift_list.Chem_shift_15N_err 0.1
_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 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.'
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 15629 1
3 'Off-resonance ROESY' . . . 15629 1
7 '3D HNCO' . . . 15629 1
9 '3D HCCH-COSY' . . . 15629 1
10 '3D HCCH-TOCSY' . . . 15629 1
13 '2D 1H-1H NOESY' . . . 15629 1
17 '2D 1H-1H TOCSY' . . . 15629 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $XEASY . . 15629 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 . 2 1 1 1 CHR H H 1 9.72 0.02 . 1 . . . . 0 SUC H . 15629 1
2 . 2 1 1 1 CHR HA H 1 2.81 0.02 . 2 . . . . 0 SUC HA . 15629 1
3 . 2 1 1 1 CHR HB H 1 2.81 0.02 . 2 . . . . 0 SUC HB . 15629 1
4 . 2 1 1 1 CHR CA C 13 31.40 0.25 . 1 . . . . 0 SUC CA . 15629 1
5 . 2 1 1 1 CHR CB C 13 30.30 0.25 . 1 . . . . 0 SUC CB . 15629 1
6 . 2 1 1 1 CHR C C 13 179.30 0.25 . 1 . . . . 0 SUC C . 15629 1
7 . 2 1 1 1 CHR N N 15 117.95 0.10 . 1 . . . . 0 SUC N . 15629 1
8 . 2 1 1 1 CHR H4 H 1 6.70 0.02 . 1 . . . . 0 CHR H4 . 15629 1
9 . 2 1 1 1 CHR H5 H 1 7.72 0.02 . 1 . . . . 0 CHR H5 . 15629 1
10 . 2 1 1 1 CHR H8 H 1 6.99 0.02 . 1 . . . . 0 CHR H8 . 15629 1
11 . 2 1 1 1 CHR H11 H 1 5.83 0.02 . 1 . . . . 0 CHR H11 . 15629 1
12 . 2 1 1 1 CHR H121 H 1 2.63 0.02 . 1 . . . . 0 CHR H121 . 15629 1
13 . 2 1 1 1 CHR H122 H 1 2.43 0.02 . 1 . . . . 0 CHR H122 . 15629 1
14 . 2 1 1 1 CHR H131 H 1 3.68 0.02 . 1 . . . . 0 CHR H131 . 15629 1
15 . 2 1 1 1 CHR H132 H 1 3.44 0.02 . 1 . . . . 0 CHR H132 . 15629 1
16 . 2 1 1 1 CHR C11 C 13 57.40 0.25 . 1 . . . . 0 CHR C11 . 15629 1
17 . 2 1 1 1 CHR C12 C 13 23.10 0.25 . 1 . . . . 0 CHR C12 . 15629 1
18 . 2 1 1 1 CHR C13 C 13 36.20 0.25 . 1 . . . . 0 CHR C13 . 15629 1
19 . 2 1 2 2 SER H H 1 9.91 0.02 . 1 . . . . 1 SER H . 15629 1
20 . 2 1 2 2 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15629 1
21 . 2 1 2 2 SER HB2 H 1 4.06 0.02 . 2 . . . . 1 SER HB2 . 15629 1
22 . 2 1 2 2 SER HB3 H 1 4.06 0.02 . 2 . . . . 1 SER HB3 . 15629 1
23 . 2 1 2 2 SER CA C 13 60.20 0.25 . 1 . . . . 1 SER CA . 15629 1
24 . 2 1 2 2 SER CB C 13 61.90 0.25 . 1 . . . . 1 SER CB . 15629 1
25 . 2 1 2 2 SER C C 13 175.70 0.25 . 1 . . . . 1 SER C . 15629 1
26 . 2 1 2 2 SER N N 15 118.61 0.10 . 1 . . . . 1 SER N . 15629 1
27 . 2 1 3 3 ARG H H 1 8.18 0.02 . 1 . . . . 2 ARG H . 15629 1
28 . 2 1 3 3 ARG HA H 1 4.26 0.02 . 1 . . . . 2 ARG HA . 15629 1
29 . 2 1 3 3 ARG HB2 H 1 1.81 0.02 . 2 . . . . 2 ARG HB2 . 15629 1
30 . 2 1 3 3 ARG HB3 H 1 1.81 0.02 . 2 . . . . 2 ARG HB3 . 15629 1
31 . 2 1 3 3 ARG HG2 H 1 0.92 0.02 . 2 . . . . 2 ARG HG2 . 15629 1
32 . 2 1 3 3 ARG HG3 H 1 0.66 0.02 . 2 . . . . 2 ARG HG3 . 15629 1
33 . 2 1 3 3 ARG HD2 H 1 2.58 0.02 . 2 . . . . 2 ARG HD2 . 15629 1
34 . 2 1 3 3 ARG HD3 H 1 2.19 0.02 . 2 . . . . 2 ARG HD3 . 15629 1
35 . 2 1 3 3 ARG HE H 1 6.55 0.02 . 1 . . . . 2 ARG HE . 15629 1
36 . 2 1 3 3 ARG CA C 13 55.70 0.25 . 1 . . . . 2 ARG CA . 15629 1
37 . 2 1 3 3 ARG CB C 13 29.80 0.25 . 1 . . . . 2 ARG CB . 15629 1
38 . 2 1 3 3 ARG CG C 13 26.50 0.25 . 1 . . . . 2 ARG CG . 15629 1
39 . 2 1 3 3 ARG CD C 13 41.70 0.25 . 1 . . . . 2 ARG CD . 15629 1
40 . 2 1 3 3 ARG CZ C 13 180.80 0.25 . 1 . . . . 2 ARG CZ . 15629 1
41 . 2 1 3 3 ARG C C 13 177.60 0.25 . 1 . . . . 2 ARG C . 15629 1
42 . 2 1 3 3 ARG N N 15 117.63 0.10 . 1 . . . . 2 ARG N . 15629 1
43 . 2 1 3 3 ARG NE N 15 83.93 0.10 . 1 . . . . 2 ARG NE . 15629 1
44 . 2 1 4 4 SER H H 1 8.12 0.02 . 1 . . . . 3 SER H . 15629 1
45 . 2 1 4 4 SER HA H 1 4.05 0.02 . 1 . . . . 3 SER HA . 15629 1
46 . 2 1 4 4 SER HB2 H 1 3.91 0.02 . 2 . . . . 3 SER HB2 . 15629 1
47 . 2 1 4 4 SER HB3 H 1 3.91 0.02 . 2 . . . . 3 SER HB3 . 15629 1
48 . 2 1 4 4 SER CA C 13 59.60 0.25 . 1 . . . . 3 SER CA . 15629 1
49 . 2 1 4 4 SER CB C 13 61.50 0.25 . 1 . . . . 3 SER CB . 15629 1
50 . 2 1 4 4 SER C C 13 175.20 0.25 . 1 . . . . 3 SER C . 15629 1
51 . 2 1 4 4 SER N N 15 114.04 0.10 . 1 . . . . 3 SER N . 15629 1
52 . 2 1 5 5 OHO H H 1 7.61 0.02 . 1 . . . . 4 OHO H . 15629 1
53 . 2 1 5 5 OHO HA H 1 4.30 0.02 . 1 . . . . 4 OHO HA . 15629 1
54 . 2 1 5 5 OHO HB2 H 1 1.77 0.02 . 2 . . . . 4 OHO HB2 . 15629 1
55 . 2 1 5 5 OHO HB3 H 1 1.77 0.02 . 2 . . . . 4 OHO HB3 . 15629 1
56 . 2 1 5 5 OHO HG2 H 1 2.00 0.02 . 1 . . . . 4 OHO HG2 . 15629 1
57 . 2 1 5 5 OHO HG3 H 1 1.42 0.02 . 1 . . . . 4 OHO HG3 . 15629 1
58 . 2 1 5 5 OHO HD2 H 1 3.68 0.02 . 1 . . . . 4 OHO HD2 . 15629 1
59 . 2 1 5 5 OHO HD3 H 1 3.62 0.02 . 1 . . . . 4 OHO HD3 . 15629 1
60 . 2 1 5 5 OHO HZ H 1 7.90 0.02 . 1 . . . . 4 OHO HZ . 15629 1
61 . 2 1 5 5 OHO CA C 13 55.20 0.25 . 1 . . . . 4 OHO CA . 15629 1
62 . 2 1 5 5 OHO CB C 13 28.20 0.25 . 1 . . . . 4 OHO CB . 15629 1
63 . 2 1 5 5 OHO CG C 13 23.80 0.25 . 1 . . . . 4 OHO CG . 15629 1
64 . 2 1 5 5 OHO CD C 13 51.30 0.25 . 1 . . . . 4 OHO CD . 15629 1
65 . 2 1 5 5 OHO C C 13 177.40 0.25 . 1 . . . . 4 OHO C . 15629 1
66 . 2 1 5 5 OHO N N 15 117.64 0.10 . 1 . . . . 4 OHO N . 15629 1
67 . 2 1 6 6 LYS H H 1 8.73 0.02 . 1 . . . . 5 LYS H . 15629 1
68 . 2 1 6 6 LYS HA H 1 4.09 0.02 . 1 . . . . 5 LYS HA . 15629 1
69 . 2 1 6 6 LYS HB2 H 1 1.89 0.02 . 2 . . . . 5 LYS HB2 . 15629 1
70 . 2 1 6 6 LYS HB3 H 1 1.81 0.02 . 2 . . . . 5 LYS HB3 . 15629 1
71 . 2 1 6 6 LYS HG2 H 1 1.30 0.02 . 2 . . . . 5 LYS HG2 . 15629 1
72 . 2 1 6 6 LYS HG3 H 1 1.30 0.02 . 2 . . . . 5 LYS HG3 . 15629 1
73 . 2 1 6 6 LYS HD2 H 1 1.65 0.02 . 2 . . . . 5 LYS HD2 . 15629 1
74 . 2 1 6 6 LYS HD3 H 1 1.59 0.02 . 2 . . . . 5 LYS HD3 . 15629 1
75 . 2 1 6 6 LYS HE2 H 1 3.48 0.02 . 2 . . . . 5 LYS HE2 . 15629 1
76 . 2 1 6 6 LYS HE3 H 1 3.03 0.02 . 2 . . . . 5 LYS HE3 . 15629 1
77 . 2 1 6 6 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1
78 . 2 1 6 6 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1
79 . 2 1 6 6 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 1
80 . 2 1 6 6 LYS CA C 13 55.90 0.25 . 1 . . . . 5 LYS CA . 15629 1
81 . 2 1 6 6 LYS CB C 13 31.10 0.25 . 1 . . . . 5 LYS CB . 15629 1
82 . 2 1 6 6 LYS CG C 13 23.30 0.25 . 1 . . . . 5 LYS CG . 15629 1
83 . 2 1 6 6 LYS CD C 13 28.20 0.25 . 1 . . . . 5 LYS CD . 15629 1
84 . 2 1 6 6 LYS CE C 13 40.60 0.25 . 1 . . . . 5 LYS CE . 15629 1
85 . 2 1 6 6 LYS N N 15 123.26 0.10 . 1 . . . . 5 LYS N . 15629 1
86 . 2 1 6 6 LYS NZ N 15 118.45 0.10 . 1 . . . . 5 LYS NZ . 15629 1
87 . 2 1 7 7 OHO H H 1 8.61 0.02 . 1 . . . . 6 OHO H . 15629 1
88 . 2 1 7 7 OHO HA H 1 4.29 0.02 . 1 . . . . 6 OHO HA . 15629 1
89 . 2 1 7 7 OHO HB2 H 1 1.92 0.02 . 2 . . . . 6 OHO HB2 . 15629 1
90 . 2 1 7 7 OHO HB3 H 1 1.92 0.02 . 2 . . . . 6 OHO HB3 . 15629 1
91 . 2 1 7 7 OHO HG2 H 1 1.40 0.02 . 2 . . . . 6 OHO HG2 . 15629 1
92 . 2 1 7 7 OHO HG3 H 1 1.40 0.02 . 2 . . . . 6 OHO HG3 . 15629 1
93 . 2 1 7 7 OHO HD2 H 1 3.67 0.02 . 1 . . . . 6 OHO HD2 . 15629 1
94 . 2 1 7 7 OHO HD3 H 1 3.62 0.02 . 1 . . . . 6 OHO HD3 . 15629 1
95 . 2 1 7 7 OHO HZ H 1 7.88 0.02 . 1 . . . . 6 OHO HZ . 15629 1
96 . 2 1 7 7 OHO CA C 13 55.30 0.25 . 1 . . . . 6 OHO CA . 15629 1
97 . 2 1 7 7 OHO CB C 13 28.20 0.25 . 1 . . . . 6 OHO CB . 15629 1
98 . 2 1 7 7 OHO CG C 13 26.10 0.25 . 1 . . . . 6 OHO CG . 15629 1
99 . 2 1 7 7 OHO CD C 13 52.30 0.25 . 1 . . . . 6 OHO CD . 15629 1
100 . 2 1 7 7 OHO C C 13 177.50 0.25 . 1 . . . . 6 OHO C . 15629 1
101 . 2 1 8 8 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 15629 1
102 . 2 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 7 THR HA . 15629 1
103 . 2 1 8 8 THR HB H 1 4.55 0.02 . 1 . . . . 7 THR HB . 15629 1
104 . 2 1 8 8 THR HG1 H 1 6.17 0.02 . 1 . . . . 7 THR HG1 . 15629 1
105 . 2 1 8 8 THR HG21 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1
106 . 2 1 8 8 THR HG22 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1
107 . 2 1 8 8 THR HG23 H 1 1.30 0.02 . 2 . . . . 7 THR HG2 . 15629 1
108 . 2 1 8 8 THR CA C 13 61.30 0.25 . 1 . . . . 7 THR CA . 15629 1
109 . 2 1 8 8 THR CB C 13 67.80 0.25 . 1 . . . . 7 THR CB . 15629 1
110 . 2 1 8 8 THR CG2 C 13 20.80 0.25 . 1 . . . . 7 THR CG2 . 15629 1
111 . 2 1 8 8 THR C C 13 175.20 0.25 . 1 . . . . 7 THR C . 15629 1
112 . 2 1 8 8 THR N N 15 109.73 0.10 . 1 . . . . 7 THR N . 15629 1
113 . 2 1 9 9 THR H H 1 7.87 0.02 . 1 . . . . 8 THR H . 15629 1
114 . 2 1 9 9 THR HA H 1 4.36 0.02 . 1 . . . . 8 THR HA . 15629 1
115 . 2 1 9 9 THR HB H 1 4.46 0.02 . 1 . . . . 8 THR HB . 15629 1
116 . 2 1 9 9 THR HG1 H 1 5.85 0.02 . 1 . . . . 8 THR HG1 . 15629 1
117 . 2 1 9 9 THR HG21 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1
118 . 2 1 9 9 THR HG22 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1
119 . 2 1 9 9 THR HG23 H 1 1.25 0.02 . 2 . . . . 8 THR HG2 . 15629 1
120 . 2 1 9 9 THR CA C 13 60.10 0.25 . 1 . . . . 8 THR CA . 15629 1
121 . 2 1 9 9 THR CB C 13 67.50 0.25 . 1 . . . . 8 THR CB . 15629 1
122 . 2 1 9 9 THR CG2 C 13 20.60 0.25 . 1 . . . . 8 THR CG2 . 15629 1
123 . 2 1 9 9 THR C C 13 174.70 0.25 . 1 . . . . 8 THR C . 15629 1
124 . 2 1 9 9 THR N N 15 110.59 0.10 . 1 . . . . 8 THR N . 15629 1
stop_
save_
save_assigned_chem_shift_list_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2
_Assigned_chem_shift_list.Entry_ID 15629
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.02
_Assigned_chem_shift_list.Chem_shift_13C_err 0.25
_Assigned_chem_shift_list.Chem_shift_15N_err 0.1
_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 'For conformer B PvdI-Ga(III).'
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 15629 2
3 'Off-resonance ROESY' . . . 15629 2
7 '3D HNCO' . . . 15629 2
9 '3D HCCH-COSY' . . . 15629 2
10 '3D HCCH-TOCSY' . . . 15629 2
13 '2D 1H-1H NOESY' . . . 15629 2
17 '2D 1H-1H TOCSY' . . . 15629 2
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $XEASY . . 15629 2
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 . 2 1 1 1 CHR H H 1 9.72 0.02 . . . . . . 0 SUC H . 15629 2
2 . 2 1 1 1 CHR HA H 1 2.81 0.02 . . . . . . 0 SUC HA . 15629 2
3 . 2 1 1 1 CHR HB H 1 2.81 0.02 . . . . . . 0 SUC HB . 15629 2
4 . 2 1 1 1 CHR CA C 13 31.40 0.25 . . . . . . 0 SUC CA . 15629 2
5 . 2 1 1 1 CHR CB C 13 30.30 0.25 . . . . . . 0 SUC CB . 15629 2
6 . 2 1 1 1 CHR C C 13 179.30 0.25 . . . . . . 0 SUC C . 15629 2
7 . 2 1 1 1 CHR N N 15 117.95 0.10 . . . . . . 0 SUC N . 15629 2
8 . 2 1 1 1 CHR H4 H 1 6.70 0.02 . . . . . . 0 CHR H4 . 15629 2
9 . 2 1 1 1 CHR H5 H 1 7.72 0.02 . . . . . . 0 CHR H5 . 15629 2
10 . 2 1 1 1 CHR H8 H 1 6.99 0.02 . . . . . . 0 CHR H8 . 15629 2
11 . 2 1 1 1 CHR H11 H 1 5.83 0.02 . . . . . . 0 CHR H11 . 15629 2
12 . 2 1 1 1 CHR H121 H 1 2.63 0.02 . . . . . . 0 CHR H121 . 15629 2
13 . 2 1 1 1 CHR H122 H 1 2.43 0.02 . . . . . . 0 CHR H122 . 15629 2
14 . 2 1 1 1 CHR H131 H 1 3.68 0.02 . . . . . . 0 CHR H131 . 15629 2
15 . 2 1 1 1 CHR H132 H 1 3.44 0.02 . . . . . . 0 CHR H132 . 15629 2
16 . 2 1 1 1 CHR C11 C 13 57.40 0.25 . . . . . . 0 CHR C11 . 15629 2
17 . 2 1 1 1 CHR C12 C 13 23.10 0.25 . . . . . . 0 CHR C12 . 15629 2
18 . 2 1 1 1 CHR C13 C 13 36.20 0.25 . . . . . . 0 CHR C13 . 15629 2
19 . 2 1 2 2 SER H H 1 9.91 0.02 . 1 . . . . 1 SER H . 15629 2
20 . 2 1 2 2 SER HA H 1 4.22 0.02 . 1 . . . . 1 SER HA . 15629 2
21 . 2 1 2 2 SER HB2 H 1 4.06 0.02 . 2 . . . . 1 SER HB2 . 15629 2
22 . 2 1 2 2 SER HB3 H 1 4.06 0.02 . 2 . . . . 1 SER HB3 . 15629 2
23 . 2 1 2 2 SER CA C 13 60.20 0.25 . 1 . . . . 1 SER CA . 15629 2
24 . 2 1 2 2 SER CB C 13 61.90 0.25 . 1 . . . . 1 SER CB . 15629 2
25 . 2 1 2 2 SER C C 13 175.70 0.25 . 1 . . . . 1 SER C . 15629 2
26 . 2 1 2 2 SER N N 15 118.61 0.10 . 1 . . . . 1 SER N . 15629 2
27 . 2 1 3 3 ARG H H 1 8.18 0.02 . 1 . . . . 2 ARG H . 15629 2
28 . 2 1 3 3 ARG HA H 1 4.26 0.02 . 1 . . . . 2 ARG HA . 15629 2
29 . 2 1 3 3 ARG HB2 H 1 1.81 0.02 . 2 . . . . 2 ARG HB2 . 15629 2
30 . 2 1 3 3 ARG HB3 H 1 1.81 0.02 . 2 . . . . 2 ARG HB3 . 15629 2
31 . 2 1 3 3 ARG HG2 H 1 0.92 0.02 . 2 . . . . 2 ARG HG2 . 15629 2
32 . 2 1 3 3 ARG HG3 H 1 0.66 0.02 . 2 . . . . 2 ARG HG3 . 15629 2
33 . 2 1 3 3 ARG HD2 H 1 2.58 0.02 . 2 . . . . 2 ARG HD2 . 15629 2
34 . 2 1 3 3 ARG HD3 H 1 2.19 0.02 . 2 . . . . 2 ARG HD3 . 15629 2
35 . 2 1 3 3 ARG HE H 1 6.55 0.02 . 1 . . . . 2 ARG HE . 15629 2
36 . 2 1 3 3 ARG CA C 13 55.70 0.25 . 1 . . . . 2 ARG CA . 15629 2
37 . 2 1 3 3 ARG CB C 13 29.80 0.25 . 1 . . . . 2 ARG CB . 15629 2
38 . 2 1 3 3 ARG CG C 13 26.50 0.25 . 1 . . . . 2 ARG CG . 15629 2
39 . 2 1 3 3 ARG CD C 13 41.70 0.25 . 1 . . . . 2 ARG CD . 15629 2
40 . 2 1 3 3 ARG CZ C 13 180.80 0.25 . 1 . . . . 2 ARG CZ . 15629 2
41 . 2 1 3 3 ARG C C 13 177.60 0.25 . 1 . . . . 2 ARG C . 15629 2
42 . 2 1 3 3 ARG N N 15 117.63 0.10 . 1 . . . . 2 ARG N . 15629 2
43 . 2 1 3 3 ARG NE N 15 83.93 0.10 . 1 . . . . 2 ARG NE . 15629 2
44 . 2 1 4 4 SER H H 1 8.12 0.02 . 1 . . . . 3 SER H . 15629 2
45 . 2 1 4 4 SER HA H 1 4.05 0.02 . 1 . . . . 3 SER HA . 15629 2
46 . 2 1 4 4 SER HB2 H 1 3.91 0.02 . 2 . . . . 3 SER HB2 . 15629 2
47 . 2 1 4 4 SER HB3 H 1 3.91 0.02 . 2 . . . . 3 SER HB3 . 15629 2
48 . 2 1 4 4 SER CA C 13 59.60 0.25 . 1 . . . . 3 SER CA . 15629 2
49 . 2 1 4 4 SER CB C 13 61.50 0.25 . 1 . . . . 3 SER CB . 15629 2
50 . 2 1 4 4 SER C C 13 175.20 0.25 . 1 . . . . 3 SER C . 15629 2
51 . 2 1 4 4 SER N N 15 114.04 0.10 . 1 . . . . 3 SER N . 15629 2
52 . 2 1 5 5 OHO H H 1 7.61 0.02 . . . . . . 4 OHO H . 15629 2
53 . 2 1 5 5 OHO HA H 1 4.30 0.02 . . . . . . 4 OHO HA . 15629 2
54 . 2 1 5 5 OHO HB2 H 1 1.77 0.02 . . . . . . 4 OHO HB2 . 15629 2
55 . 2 1 5 5 OHO HB3 H 1 1.77 0.02 . . . . . . 4 OHO HB3 . 15629 2
56 . 2 1 5 5 OHO HG2 H 1 2.00 0.02 . . . . . . 4 OHO HG2 . 15629 2
57 . 2 1 5 5 OHO HG3 H 1 1.42 0.02 . . . . . . 4 OHO HG3 . 15629 2
58 . 2 1 5 5 OHO HD2 H 1 3.68 0.02 . . . . . . 4 OHO HD2 . 15629 2
59 . 2 1 5 5 OHO HD3 H 1 3.62 0.02 . . . . . . 4 OHO HD3 . 15629 2
60 . 2 1 5 5 OHO HZ H 1 7.90 0.02 . . . . . . 4 OHO HZ . 15629 2
61 . 2 1 5 5 OHO CA C 13 55.20 0.25 . . . . . . 4 OHO CA . 15629 2
62 . 2 1 5 5 OHO CB C 13 28.20 0.25 . . . . . . 4 OHO CB . 15629 2
63 . 2 1 5 5 OHO CG C 13 23.80 0.25 . . . . . . 4 OHO CG . 15629 2
64 . 2 1 5 5 OHO CD C 13 51.30 0.25 . . . . . . 4 OHO CD . 15629 2
65 . 2 1 5 5 OHO C C 13 177.40 0.25 . . . . . . 4 OHO C . 15629 2
66 . 2 1 5 5 OHO N N 15 117.64 0.10 . . . . . . 4 OHO N . 15629 2
67 . 2 1 6 6 LYS H H 1 8.73 0.02 . 1 . . . . 5 LYS H . 15629 2
68 . 2 1 6 6 LYS HA H 1 4.09 0.02 . 1 . . . . 5 LYS HA . 15629 2
69 . 2 1 6 6 LYS HB2 H 1 1.89 0.02 . 2 . . . . 5 LYS HB2 . 15629 2
70 . 2 1 6 6 LYS HB3 H 1 1.81 0.02 . 2 . . . . 5 LYS HB3 . 15629 2
71 . 2 1 6 6 LYS HG2 H 1 1.30 0.02 . 2 . . . . 5 LYS HG2 . 15629 2
72 . 2 1 6 6 LYS HG3 H 1 1.30 0.02 . 2 . . . . 5 LYS HG3 . 15629 2
73 . 2 1 6 6 LYS HD2 H 1 1.65 0.02 . 2 . . . . 5 LYS HD2 . 15629 2
74 . 2 1 6 6 LYS HD3 H 1 1.59 0.02 . 2 . . . . 5 LYS HD3 . 15629 2
75 . 2 1 6 6 LYS HE2 H 1 3.48 0.02 . 2 . . . . 5 LYS HE2 . 15629 2
76 . 2 1 6 6 LYS HE3 H 1 3.03 0.02 . 2 . . . . 5 LYS HE3 . 15629 2
77 . 2 1 6 6 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2
78 . 2 1 6 6 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2
79 . 2 1 6 6 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 5 LYS HZ . 15629 2
80 . 2 1 6 6 LYS CA C 13 55.90 0.25 . 1 . . . . 5 LYS CA . 15629 2
81 . 2 1 6 6 LYS CB C 13 31.10 0.25 . 1 . . . . 5 LYS CB . 15629 2
82 . 2 1 6 6 LYS CG C 13 23.30 0.25 . 1 . . . . 5 LYS CG . 15629 2
83 . 2 1 6 6 LYS CD C 13 28.20 0.25 . 1 . . . . 5 LYS CD . 15629 2
84 . 2 1 6 6 LYS CE C 13 40.60 0.25 . 1 . . . . 5 LYS CE . 15629 2
85 . 2 1 6 6 LYS N N 15 123.26 0.10 . 1 . . . . 5 LYS N . 15629 2
86 . 2 1 6 6 LYS NZ N 15 118.45 0.10 . 1 . . . . 5 LYS NZ . 15629 2
87 . 2 1 7 7 OHO H H 1 8.61 0.02 . . . . . . 6 OHO H . 15629 2
88 . 2 1 7 7 OHO HA H 1 4.29 0.02 . . . . . . 6 OHO HA . 15629 2
89 . 2 1 7 7 OHO HB2 H 1 1.92 0.02 . . . . . . 6 OHO HB2 . 15629 2
90 . 2 1 7 7 OHO HB3 H 1 1.92 0.02 . . . . . . 6 OHO HB3 . 15629 2
91 . 2 1 7 7 OHO HG2 H 1 1.40 0.02 . . . . . . 6 OHO HG2 . 15629 2
92 . 2 1 7 7 OHO HG3 H 1 1.40 0.02 . . . . . . 6 OHO HG3 . 15629 2
93 . 2 1 7 7 OHO HD2 H 1 3.67 0.02 . . . . . . 6 OHO HD2 . 15629 2
94 . 2 1 7 7 OHO HD3 H 1 3.62 0.02 . . . . . . 6 OHO HD3 . 15629 2
95 . 2 1 7 7 OHO HZ H 1 7.88 0.02 . . . . . . 6 OHO HZ . 15629 2
96 . 2 1 7 7 OHO CA C 13 55.30 0.25 . . . . . . 6 OHO CA . 15629 2
97 . 2 1 7 7 OHO CB C 13 28.20 0.25 . . . . . . 6 OHO CB . 15629 2
98 . 2 1 7 7 OHO CG C 13 26.10 0.25 . . . . . . 6 OHO CG . 15629 2
99 . 2 1 7 7 OHO CD C 13 52.30 0.25 . . . . . . 6 OHO CD . 15629 2
100 . 2 1 7 7 OHO C C 13 177.50 0.25 . . . . . . 6 OHO C . 15629 2
101 . 2 1 8 8 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 15629 2
102 . 2 1 8 8 THR HA H 1 4.40 0.02 . 1 . . . . 7 THR HA . 15629 2
103 . 2 1 8 8 THR HB H 1 4.55 0.02 . 1 . . . . 7 THR HB . 15629 2
104 . 2 1 8 8 THR HG1 H 1 6.17 0.02 . 1 . . . . 7 THR HG1 . 15629 2
105 . 2 1 8 8 THR HG21 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2
106 . 2 1 8 8 THR HG22 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2
107 . 2 1 8 8 THR HG23 H 1 1.30 0.02 . . . . . . 7 THR HG2 . 15629 2
108 . 2 1 8 8 THR CA C 13 61.30 0.25 . 1 . . . . 7 THR CA . 15629 2
109 . 2 1 8 8 THR CB C 13 67.80 0.25 . 1 . . . . 7 THR CB . 15629 2
110 . 2 1 8 8 THR CG2 C 13 20.80 0.25 . 1 . . . . 7 THR CG2 . 15629 2
111 . 2 1 8 8 THR C C 13 175.20 0.25 . 1 . . . . 7 THR C . 15629 2
112 . 2 1 8 8 THR N N 15 109.73 0.10 . 1 . . . . 7 THR N . 15629 2
113 . 2 1 9 9 THR H H 1 7.87 0.02 . 1 . . . . 8 THR H . 15629 2
114 . 2 1 9 9 THR HA H 1 4.36 0.02 . 1 . . . . 8 THR HA . 15629 2
115 . 2 1 9 9 THR HB H 1 4.46 0.02 . 1 . . . . 8 THR HB . 15629 2
116 . 2 1 9 9 THR HG1 H 1 5.85 0.02 . 1 . . . . 8 THR HG1 . 15629 2
117 . 2 1 9 9 THR HG21 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2
118 . 2 1 9 9 THR HG22 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2
119 . 2 1 9 9 THR HG23 H 1 1.25 0.02 . . . . . . 8 THR HG2 . 15629 2
120 . 2 1 9 9 THR CA C 13 60.10 0.25 . 1 . . . . 8 THR CA . 15629 2
121 . 2 1 9 9 THR CB C 13 67.50 0.25 . 1 . . . . 8 THR CB . 15629 2
122 . 2 1 9 9 THR CG2 C 13 20.60 0.25 . 1 . . . . 8 THR CG2 . 15629 2
123 . 2 1 9 9 THR C C 13 174.70 0.25 . 1 . . . . 8 THR C . 15629 2
124 . 2 1 9 9 THR N N 15 110.59 0.10 . 1 . . . . 8 THR N . 15629 2
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constant_list_1
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode coupling_constant_list_1
_Coupling_constant_list.Entry_ID 15629
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 2
_Coupling_constant_list.Sample_condition_list_label $sample_conditions_2
_Coupling_constant_list.Spectrometer_frequency_1H 600
_Coupling_constant_list.Details 'For conformer A PvdI-Ga(III): two geometries 7D and 8D.'
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
16 '2D 1H-15N CT-HMQC-J' . . . 15629 1
stop_
loop_
_Coupling_constant_software.Software_ID
_Coupling_constant_software.Software_label
_Coupling_constant_software.Method_ID
_Coupling_constant_software.Method_label
_Coupling_constant_software.Entry_ID
_Coupling_constant_software.Coupling_constant_list_ID
7 $MATLAB . . 15629 1
stop_
loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 1 1 2 2 SER H H 1 . . 1 1 2 2 SER HA H 1 . 3.88 . . 2.1 . . . . . . . . . . . 15629 1
2 3JHNHA . 1 1 3 3 ARG H H 1 . . 1 1 3 3 ARG HA H 1 . 9.34 . . 0.1 . . . . . . . . . . . 15629 1
3 3JHNHA . 1 1 4 4 SER H H 1 . . 1 1 4 4 SER HA H 1 . 5.87 . . 0.1 . . . . . . . . . . . 15629 1
4 3JHNHA . 1 1 7 7 OHO H H 1 . . 1 1 7 7 OHO HA H 1 . 6.16 . . 3.7 . . . . . . . . . . . 15629 1
5 3JHNHA . 1 1 8 8 THR H H 1 . . 1 1 8 8 THR HA H 1 . 8.43 . . 2.9 . . . . . . . . . . . 15629 1
6 3JHNHA . 1 1 9 9 THR H H 1 . . 1 1 9 9 THR HA H 1 . 7.35 . . 0.1 . . . . . . . . . . . 15629 1
stop_
save_
save_coupling_constant_list_2
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode coupling_constant_list_2
_Coupling_constant_list.Entry_ID 15629
_Coupling_constant_list.ID 2
_Coupling_constant_list.Sample_condition_list_ID 2
_Coupling_constant_list.Sample_condition_list_label $sample_conditions_2
_Coupling_constant_list.Spectrometer_frequency_1H 600
_Coupling_constant_list.Details 'For conformer B PvdI-Ga(III).'
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
16 '2D 1H-15N CT-HMQC-J' . . . 15629 2
stop_
loop_
_Coupling_constant_software.Software_ID
_Coupling_constant_software.Software_label
_Coupling_constant_software.Method_ID
_Coupling_constant_software.Method_label
_Coupling_constant_software.Entry_ID
_Coupling_constant_software.Coupling_constant_list_ID
7 $MATLAB . . 15629 2
stop_
loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 2 1 2 2 SER H H 1 . . 2 1 2 2 SER HA H 1 . 5.17 . . 2.5 . . . . . . . . . . . 15629 2
2 3JHNHA . 2 1 3 3 ARG H H 1 . . 2 1 3 3 ARG HA H 1 . 8.69 . . 0.1 . . . . . . . . . . . 15629 2
3 3JHNHA . 2 1 4 4 SER H H 1 . . 2 1 4 4 SER HA H 1 . 4.58 . . 0.1 . . . . . . . . . . . 15629 2
4 3JHNHA . 2 1 8 8 THR H H 1 . . 2 1 8 8 THR HA H 1 . 7.94 . . 1.6 . . . . . . . . . . . 15629 2
5 3JHNHA . 2 1 9 9 THR H H 1 . . 2 1 9 9 THR HA H 1 . 8.47 . . 3.3 . . . . . . . . . . . 15629 2
stop_
save_