data_34907
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 34907
_Entry.Title
;
NMR structure of tanniamide in micellar DPC solution
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-03-06
_Entry.Accession_date 2024-03-06
_Entry.Last_release_date 2024-03-14
_Entry.Original_release_date 2024-03-14
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 B. Kovacs B. . . . 34907
2 N. Geudens N. . . . 34907
3 J. Martins J. C. . . 34907
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'Antimicrobial peptide' . 34907
Biosurfactant . 34907
'Cyclic lipodepsipeptide' . 34907
'Non-ribosomal polypeptide' . 34907
'SURFACTANT PROTEIN' . 34907
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 34907
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 42 34907
'1H chemical shifts' 86 34907
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 . . 2025-02-21 . original BMRB . 34907
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8S8N 'BMRB Entry Tracking System' 34907
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 34907
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
NMR structure of tanniamide in micellar DPC solution
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'To be published'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 B. Kovacs B. . . . 34907 1
2 N. Geudens N. . . . 34907 1
3 J. Martins J. C. . . 34907 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 34907
_Assembly.ID 1
_Assembly.Name tanniamide
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 unit_1 1 $entity_1 A A yes . . . . . . 34907 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 34907
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(D)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XXXXXLXLXLXIE
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 13
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method nat
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1581.889
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
1) The polypeptide chain of tanniamide consists of 12 amino acids.
2) The N-terminal amino acid (DLE) is acylated with an (R)-3-hydroxy-dodecenoic
acid (DEA) moeity which is indicated as the first residue. (double bond between
the 5th and 6th carbon atoms)
3) The side-chains of the 2TL4 and 28J5 residues are of allo-configuration.
4) The depsi bond is established between the GLU13 mainchain carboxyl and the
2TL4 side-chain OH group.
;
_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 . A1H5T . 34907 1
2 . DLE . 34907 1
3 . DAS . 34907 1
4 . 2TL . 34907 1
5 . 28J . 34907 1
6 . LEU . 34907 1
7 . DGN . 34907 1
8 . LEU . 34907 1
9 . DSN . 34907 1
10 . LEU . 34907 1
11 . DGN . 34907 1
12 . ILE . 34907 1
13 . GLU . 34907 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
. A1H5T 1 1 34907 1
. DLE 2 2 34907 1
. DAS 3 3 34907 1
. 2TL 4 4 34907 1
. 28J 5 5 34907 1
. LEU 6 6 34907 1
. DGN 7 7 34907 1
. LEU 8 8 34907 1
. DSN 9 9 34907 1
. LEU 10 10 34907 1
. DGN 11 11 34907 1
. ILE 12 12 34907 1
. GLU 13 13 34907 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 34907
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 2842353 organism . 'Pseudomonas ekonensis' 'Pseudomonas ekonensis' . . Bacteria . Pseudomonas ekonensis COR58 . . . . . . . . . . . . 34907 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 34907
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 34907 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_28J
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_28J
_Chem_comp.Entry_ID 34907
_Chem_comp.ID 28J
_Chem_comp.Provenance PDB
_Chem_comp.Name D-alloisoleucine
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code 28J
_Chem_comp.PDB_code 28J
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code 28J
_Chem_comp.Number_atoms_all 22
_Chem_comp.Number_atoms_nh 9
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 N O2'
_Chem_comp.Formula_weight 131.173
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag yes
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 4MEX
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
AGPKZVBTJJNPAG-CRCLSJGQSA-N InChIKey InChI 1.03 34907 28J
CCC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 34907 28J
CC[C@H](C)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34907 28J
CC[C@H](C)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34907 28J
CC[CH](C)[CH](N)C(O)=O SMILES CACTVS 3.385 34907 28J
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 InChI InChI 1.03 34907 28J
O=C(O)C(N)C(C)CC SMILES ACDLabs 12.01 34907 28J
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,3S)-2-azanyl-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34907 28J
D-alloisoleucine 'SYSTEMATIC NAME' ACDLabs 12.01 34907 28J
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 20.526 . 105.474 . 2.699 . 0.320 1.741 -0.550 1 . 34907 28J
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 19.144 . 104.988 . 2.487 . 0.367 0.279 -0.686 2 . 34907 28J
CB CB CB CB . C . . S 0 . . . 1 N N . . . . 18.318 . 106.009 . 1.703 . -0.823 -0.341 0.050 3 . 34907 28J
CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 18.162 . 105.537 . 0.256 . -0.828 0.137 1.504 4 . 34907 28J
CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 N N . . . . 16.937 . 106.151 . 2.345 . -2.123 0.087 -0.632 5 . 34907 28J
CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 16.726 . 107.601 . 2.788 . -3.304 -0.630 0.025 6 . 34907 28J
C C C C . C . . N 0 . . . 1 N N . . . . 18.542 . 104.751 . 3.718 . 1.651 -0.240 -0.090 7 . 34907 28J
O O O O . O . . N 0 . . . 1 N N . . . . 18.382 . 105.665 . 4.526 . 2.267 0.436 0.699 8 . 34907 28J
H20 H20 H20 H20 . H . . N 0 . . . 1 N N . . . . 21.045 . 104.791 . 3.213 . 0.361 2.015 0.420 9 . 34907 28J
H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 19.183 . 104.057 . 1.902 . 0.322 0.010 -1.741 10 . 34907 28J
H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 18.830 . 106.982 . 1.717 . -0.740 -1.427 0.025 11 . 34907 28J
H23 H23 H23 H23 . H . . N 0 . . . 1 N N . . . . 19.155 . 105.435 . -0.206 . -0.911 1.224 1.529 12 . 34907 28J
H24 H24 H24 H24 . H . . N 0 . . . 1 N N . . . . 17.649 . 104.564 . 0.241 . -1.676 -0.304 2.028 13 . 34907 28J
H25 H25 H25 H25 . H . . N 0 . . . 1 N N . . . . 17.569 . 106.273 . -0.308 . 0.098 -0.168 1.990 14 . 34907 28J
H26 H26 H26 H26 . H . . N 0 . . . 1 N N . . . . 16.163 . 105.875 . 1.614 . -2.250 1.165 -0.530 15 . 34907 28J
H27 H27 H27 H27 . H . . N 0 . . . 1 N N . . . . 16.869 . 105.487 . 3.219 . -2.082 -0.175 -1.690 16 . 34907 28J
H28 H28 H28 H28 . H . . N 0 . . . 1 N N . . . . 15.733 . 107.703 . 3.250 . -3.178 -1.708 -0.078 17 . 34907 28J
H29 H29 H29 H29 . H . . N 0 . . . 1 N N . . . . 17.500 . 107.877 . 3.519 . -3.345 -0.368 1.082 18 . 34907 28J
H30 H30 H30 H30 . H . . N 0 . . . 1 N N . . . . 16.794 . 108.265 . 1.914 . -4.231 -0.325 -0.461 19 . 34907 28J
H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 20.964 . 105.629 . 1.814 . 1.059 2.177 -1.081 20 . 34907 28J
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 2.110 -1.452 -0.438 21 . 34907 28J
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . 2.938 -1.742 -0.030 22 . 34907 28J
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 CG2 CB N N 1 . 34907 28J
2 . SING CB CG1 N N 2 . 34907 28J
3 . SING CB CA N N 3 . 34907 28J
4 . SING CG1 CD1 N N 4 . 34907 28J
5 . SING CA N N N 5 . 34907 28J
6 . SING CA C N N 6 . 34907 28J
7 . DOUB C O N N 7 . 34907 28J
8 . SING N H20 N N 8 . 34907 28J
9 . SING CA H21 N N 9 . 34907 28J
10 . SING CB H22 N N 10 . 34907 28J
11 . SING CG2 H23 N N 11 . 34907 28J
12 . SING CG2 H24 N N 12 . 34907 28J
13 . SING CG2 H25 N N 13 . 34907 28J
14 . SING CG1 H26 N N 14 . 34907 28J
15 . SING CG1 H27 N N 15 . 34907 28J
16 . SING CD1 H28 N N 16 . 34907 28J
17 . SING CD1 H29 N N 17 . 34907 28J
18 . SING CD1 H30 N N 18 . 34907 28J
19 . SING N H2 N N 19 . 34907 28J
20 . SING C OXT N N 20 . 34907 28J
21 . SING OXT HXT N N 21 . 34907 28J
stop_
save_
save_chem_comp_2TL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_2TL
_Chem_comp.Entry_ID 34907
_Chem_comp.ID 2TL
_Chem_comp.Provenance PDB
_Chem_comp.Name D-allothreonine
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code 2TL
_Chem_comp.PDB_code 2TL
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code T
_Chem_comp.Three_letter_code 2TL
_Chem_comp.Number_atoms_all 17
_Chem_comp.Number_atoms_nh 8
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C4 H9 N O3'
_Chem_comp.Formula_weight 119.119
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2RPL
_Chem_comp.Processing_site PDBJ
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
AYFVYJQAPQTCCC-PWNYCUMCSA-N InChIKey InChI 1.03 34907 2TL
CC(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34907 2TL
C[C@@H](O)[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34907 2TL
C[C@H]([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34907 2TL
C[CH](O)[CH](N)C(O)=O SMILES CACTVS 3.341 34907 2TL
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 InChI InChI 1.03 34907 2TL
O=C(O)C(N)C(O)C SMILES ACDLabs 10.04 34907 2TL
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,3R)-2-amino-3-hydroxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34907 2TL
D-allothreonine 'SYSTEMATIC NAME' ACDLabs 10.04 34907 2TL
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . -16.010 . 2.399 . -3.799 . 0.159 1.915 0.280 1 . 34907 2TL
CA CA CA CA . C . . R 0 . . . 1 N N . . . . -16.019 . 1.252 . -4.675 . 0.094 0.459 0.460 2 . 34907 2TL
CB CB CB CB . C . . R 0 . . . 1 N N . . . . -16.299 . 1.740 . -6.117 . 1.169 -0.210 -0.399 3 . 34907 2TL
OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . -17.354 . 2.700 . -6.224 . 1.106 -1.626 -0.224 4 . 34907 2TL
CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . -16.594 . 0.604 . -7.096 . 2.549 0.296 0.027 5 . 34907 2TL
C C C C . C . . N 0 . . . 1 N N . . . . -17.019 . 0.278 . -4.069 . -1.265 -0.039 0.040 6 . 34907 2TL
O O O O . O . . N 0 . . . 1 N N . . . . -18.222 . 0.366 . -4.328 . -1.957 0.634 -0.687 7 . 34907 2TL
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -16.545 . -0.520 . -3.111 . -1.707 -1.230 0.473 8 . 34907 2TL
H H H H . H . . N 0 . . . 1 N N . . . . -16.008 . 2.092 . -2.847 . 0.006 2.168 -0.685 9 . 34907 2TL
H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . -15.191 . 2.946 . -3.975 . -0.499 2.384 0.885 10 . 34907 2TL
HA HA HA HA . H . . N 0 . . . 1 N N . . . . -15.064 . 0.712 . -4.759 . 0.262 0.214 1.509 11 . 34907 2TL
HB HB HB HB . H . . N 0 . . . 1 N N . . . . -15.352 . 2.229 . -6.390 . 1.001 0.035 -1.447 12 . 34907 2TL
HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . -17.678 . 2.913 . -5.357 . 1.247 -1.917 0.688 13 . 34907 2TL
HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 N N . . . . -16.665 . 1.008 . -8.117 . 2.717 0.051 1.076 14 . 34907 2TL
HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 N N . . . . -15.783 . -0.138 . -7.051 . 3.315 -0.180 -0.584 15 . 34907 2TL
HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 N N . . . . -17.546 . 0.125 . -6.825 . 2.597 1.377 -0.106 16 . 34907 2TL
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -17.266 . -0.978 . -2.694 . -2.585 -1.507 0.177 17 . 34907 2TL
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 N N 1 . 34907 2TL
2 . SING CA CB N N 2 . 34907 2TL
3 . SING CA C N N 3 . 34907 2TL
4 . SING CB OG1 N N 4 . 34907 2TL
5 . SING CB CG2 N N 5 . 34907 2TL
6 . DOUB C O N N 6 . 34907 2TL
7 . SING C OXT N N 7 . 34907 2TL
8 . SING N H N N 8 . 34907 2TL
9 . SING N H2 N N 9 . 34907 2TL
10 . SING CA HA N N 10 . 34907 2TL
11 . SING CB HB N N 11 . 34907 2TL
12 . SING OG1 HG1 N N 12 . 34907 2TL
13 . SING CG2 HG21 N N 13 . 34907 2TL
14 . SING CG2 HG22 N N 14 . 34907 2TL
15 . SING CG2 HG23 N N 15 . 34907 2TL
16 . SING OXT HXT N N 16 . 34907 2TL
stop_
save_
save_chem_comp_DAS
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DAS
_Chem_comp.Entry_ID 34907
_Chem_comp.ID DAS
_Chem_comp.Provenance PDB
_Chem_comp.Name 'D-ASPARTIC ACID'
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DAS
_Chem_comp.PDB_code DAS
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces DSP
_Chem_comp.One_letter_code D
_Chem_comp.Three_letter_code DAS
_Chem_comp.Number_atoms_all 16
_Chem_comp.Number_atoms_nh 9
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C4 H7 N O4'
_Chem_comp.Formula_weight 133.103
_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 1AN1
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C(C(C(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 34907 DAS
C([C@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34907 DAS
CKLJMWTZIZZHCS-UWTATZPHSA-N InChIKey InChI 1.03 34907 DAS
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 34907 DAS
N[C@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 34907 DAS
N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.341 34907 DAS
O=C(O)CC(N)C(=O)O SMILES ACDLabs 10.04 34907 DAS
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-aminobutanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34907 DAS
'D-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34907 DAS
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 17.583 . 59.747 . 30.265 . 1.659 -0.052 -0.266 1 . 34907 DAS
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 18.873 . 59.859 . 30.954 . 0.266 0.365 -0.472 2 . 34907 DAS
C C C C . C . . N 0 . . . 1 N N . . . . 19.982 . 60.297 . 29.948 . -0.163 0.007 -1.872 3 . 34907 DAS
O O O O . O . . N 0 . . . 1 N N . . . . 19.687 . 60.632 . 28.810 . 0.320 -0.951 -2.425 4 . 34907 DAS
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 18.788 . 60.798 . 32.128 . -0.634 -0.350 0.535 5 . 34907 DAS
CG CG CG CG . C . . N 0 . . . 1 N N . . . . 18.684 . 62.225 . 31.716 . -0.205 0.007 1.935 6 . 34907 DAS
OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 17.604 . 62.665 . 31.218 . 0.725 0.757 2.108 7 . 34907 DAS
OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 N N . . . . 19.688 . 62.908 . 31.932 . -0.857 -0.507 2.989 8 . 34907 DAS
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 21.246 . 60.177 . 30.330 . -1.082 0.754 -2.503 9 . 34907 DAS
H H H H . H . . N 0 . . . 1 N N . . . . 16.857 . 59.460 . 30.922 . 2.199 0.359 -1.012 10 . 34907 DAS
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.633 . 59.124 . 29.458 . 1.687 -1.051 -0.405 11 . 34907 DAS
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 19.145 . 58.856 . 31.359 . 0.185 1.442 -0.331 12 . 34907 DAS
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 17.949 . 60.515 . 32.806 . -1.668 -0.040 0.382 13 . 34907 DAS
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 19.644 . 60.644 . 32.825 . -0.553 -1.428 0.395 14 . 34907 DAS
HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 19.621 . 63.818 . 31.669 . -0.582 -0.277 3.887 15 . 34907 DAS
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 21.921 . 60.443 . 29.717 . -1.358 0.524 -3.401 16 . 34907 DAS
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 N N 1 . 34907 DAS
2 . SING N H N N 2 . 34907 DAS
3 . SING N H2 N N 3 . 34907 DAS
4 . SING CA C N N 4 . 34907 DAS
5 . SING CA CB N N 5 . 34907 DAS
6 . SING CA HA N N 6 . 34907 DAS
7 . DOUB C O N N 7 . 34907 DAS
8 . SING C OXT N N 8 . 34907 DAS
9 . SING CB CG N N 9 . 34907 DAS
10 . SING CB HB2 N N 10 . 34907 DAS
11 . SING CB HB3 N N 11 . 34907 DAS
12 . DOUB CG OD1 N N 12 . 34907 DAS
13 . SING CG OD2 N N 13 . 34907 DAS
14 . SING OD2 HD2 N N 14 . 34907 DAS
15 . SING OXT HXT N N 15 . 34907 DAS
stop_
save_
save_chem_comp_DGN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DGN
_Chem_comp.Entry_ID 34907
_Chem_comp.ID DGN
_Chem_comp.Provenance PDB
_Chem_comp.Name D-GLUTAMINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DGN
_Chem_comp.PDB_code DGN
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code Q
_Chem_comp.Three_letter_code DGN
_Chem_comp.Number_atoms_all 20
_Chem_comp.Number_atoms_nh 10
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C5 H10 N2 O3'
_Chem_comp.Formula_weight 146.144
_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 1B74
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C(CC(=O)N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34907 DGN
C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34907 DGN
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 34907 DGN
N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 34907 DGN
N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 34907 DGN
O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 34907 DGN
ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 34907 DGN
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)-2,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34907 DGN
D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 34907 DGN
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 22.834 . 33.480 . 29.804 . 1.852 -0.150 -1.124 1 . 34907 DGN
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 34907 DGN
C C C C . C . . N 0 . . . 1 N N . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 34907 DGN
O O O O . O . . N 0 . . . 1 N N . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 34907 DGN
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 34907 DGN
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 34907 DGN
CG CG CG CG . C . . N 0 . . . 1 N N . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 34907 DGN
CD CD CD CD . C . . N 0 . . . 1 N N . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 34907 DGN
OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 34907 DGN
NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 N N . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 34907 DGN
H H H H . H . . N 0 . . . 1 N N . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 34907 DGN
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 34907 DGN
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 34907 DGN
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 34907 DGN
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 34907 DGN
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 34907 DGN
HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 34907 DGN
HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 34907 DGN
HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 N N . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 34907 DGN
HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 N N . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 34907 DGN
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 N N 1 . 34907 DGN
2 . SING N H N N 2 . 34907 DGN
3 . SING N H2 N N 3 . 34907 DGN
4 . SING CA C N N 4 . 34907 DGN
5 . SING CA CB N N 5 . 34907 DGN
6 . SING CA HA N N 6 . 34907 DGN
7 . DOUB C O N N 7 . 34907 DGN
8 . SING C OXT N N 8 . 34907 DGN
9 . SING OXT HXT N N 9 . 34907 DGN
10 . SING CB CG N N 10 . 34907 DGN
11 . SING CB HB2 N N 11 . 34907 DGN
12 . SING CB HB3 N N 12 . 34907 DGN
13 . SING CG CD N N 13 . 34907 DGN
14 . SING CG HG2 N N 14 . 34907 DGN
15 . SING CG HG3 N N 15 . 34907 DGN
16 . DOUB CD OE1 N N 16 . 34907 DGN
17 . SING CD NE2 N N 17 . 34907 DGN
18 . SING NE2 HE21 N N 18 . 34907 DGN
19 . SING NE2 HE22 N N 19 . 34907 DGN
stop_
save_
save_chem_comp_DLE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DLE
_Chem_comp.Entry_ID 34907
_Chem_comp.ID DLE
_Chem_comp.Provenance PDB
_Chem_comp.Name D-LEUCINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DLE
_Chem_comp.PDB_code DLE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code L
_Chem_comp.Three_letter_code DLE
_Chem_comp.Number_atoms_all 22
_Chem_comp.Number_atoms_nh 9
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 N O2'
_Chem_comp.Formula_weight 131.173
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1GMK
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC(C)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34907 DLE
CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34907 DLE
CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34907 DLE
CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 34907 DLE
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 34907 DLE
O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 34907 DLE
ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 34907 DLE
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-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34907 DLE
D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 34907 DLE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 34907 DLE
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 34907 DLE
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 34907 DLE
CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 34907 DLE
CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 34907 DLE
CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 34907 DLE
C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 34907 DLE
O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 34907 DLE
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 34907 DLE
H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 34907 DLE
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 34907 DLE
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 34907 DLE
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 34907 DLE
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 34907 DLE
HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 34907 DLE
HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 34907 DLE
HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 34907 DLE
HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 34907 DLE
HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 34907 DLE
HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 34907 DLE
HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 34907 DLE
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 34907 DLE
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 N N 1 . 34907 DLE
2 . SING N H N N 2 . 34907 DLE
3 . SING N H2 N N 3 . 34907 DLE
4 . SING CA CB N N 4 . 34907 DLE
5 . SING CA C N N 5 . 34907 DLE
6 . SING CA HA N N 6 . 34907 DLE
7 . SING CB CG N N 7 . 34907 DLE
8 . SING CB HB2 N N 8 . 34907 DLE
9 . SING CB HB3 N N 9 . 34907 DLE
10 . SING CG CD1 N N 10 . 34907 DLE
11 . SING CG CD2 N N 11 . 34907 DLE
12 . SING CG HG N N 12 . 34907 DLE
13 . SING CD1 HD11 N N 13 . 34907 DLE
14 . SING CD1 HD12 N N 14 . 34907 DLE
15 . SING CD1 HD13 N N 15 . 34907 DLE
16 . SING CD2 HD21 N N 16 . 34907 DLE
17 . SING CD2 HD22 N N 17 . 34907 DLE
18 . SING CD2 HD23 N N 18 . 34907 DLE
19 . DOUB C O N N 19 . 34907 DLE
20 . SING C OXT N N 20 . 34907 DLE
21 . SING OXT HXT N N 21 . 34907 DLE
stop_
save_
save_chem_comp_DSN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DSN
_Chem_comp.Entry_ID 34907
_Chem_comp.ID DSN
_Chem_comp.Provenance PDB
_Chem_comp.Name D-SERINE
_Chem_comp.Type 'D-PEPTIDE LINKING'
_Chem_comp.BMRB_code DSN
_Chem_comp.PDB_code DSN
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code S
_Chem_comp.Three_letter_code DSN
_Chem_comp.Number_atoms_all 14
_Chem_comp.Number_atoms_nh 7
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H7 N O3'
_Chem_comp.Formula_weight 105.093
_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 1BFW
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34907 DSN
C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34907 DSN
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 34907 DSN
MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 34907 DSN
N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 34907 DSN
N[CH](CO)C(O)=O SMILES CACTVS 3.341 34907 DSN
O=C(O)C(N)CO SMILES ACDLabs 10.04 34907 DSN
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-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34907 DSN
D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 34907 DSN
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N N N N . N . . N 0 . . . 1 N N . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 34907 DSN
CA CA CA CA . C . . R 0 . . . 1 N N . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 34907 DSN
C C C C . C . . N 0 . . . 1 N N . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 34907 DSN
O O O O . O . . N 0 . . . 1 N N . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 34907 DSN
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . -1.749 -3.331 -1.808 5 . 34907 DSN
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 34907 DSN
OG OG OG OG . O . . N 0 . . . 1 N N . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 34907 DSN
H H H H . H . . N 0 . . . 1 N N . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 34907 DSN
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 34907 DSN
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 34907 DSN
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 34907 DSN
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 34907 DSN
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 34907 DSN
HG HG HG HOG . H . . N 0 . . . 1 N N . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 34907 DSN
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 N N 1 . 34907 DSN
2 . SING N H N N 2 . 34907 DSN
3 . SING N H2 N N 3 . 34907 DSN
4 . SING CA C N N 4 . 34907 DSN
5 . SING CA CB N N 5 . 34907 DSN
6 . SING CA HA N N 6 . 34907 DSN
7 . DOUB C O N N 7 . 34907 DSN
8 . SING C OXT N N 8 . 34907 DSN
9 . SING OXT HXT N N 9 . 34907 DSN
10 . SING CB OG N N 10 . 34907 DSN
11 . SING CB HB2 N N 11 . 34907 DSN
12 . SING CB HB3 N N 12 . 34907 DSN
13 . SING OG HG N N 13 . 34907 DSN
stop_
save_
save_chem_comp_A1H5T
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_A1H5T
_Chem_comp.Entry_ID 34907
_Chem_comp.ID A1H5T
_Chem_comp.Provenance .
_Chem_comp.Name '(~{Z},3~{R})-3-oxidanyldodec-5-enoic acid'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code A1H5T
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code .
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge .
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic .
_Chem_comp.Formula 'C12 H22 O3'
_Chem_comp.Formula_weight 214.301
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 40 . 34907 A1H5T
CA . CA . . C . . N . . . . . no . . . . . . . . . . . . . . 41 . 34907 A1H5T
C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 42 . 34907 A1H5T
CB . CB . . C . . R . . . . . no . . . . . . . . . . . . . . 43 . 34907 A1H5T
CG2 . CG2 . . C . . N . . . . . no . . . . . . . . . . . . . . 44 . 34907 A1H5T
OG1 . OG1 . . O . . N . . . . . no . . . . . . . . . . . . . . 45 . 34907 A1H5T
CD . CD . . C . . N . . . . . no . . . . . . . . . . . . . . 46 . 34907 A1H5T
CE . CE . . C . . N . . . . . no . . . . . . . . . . . . . . 47 . 34907 A1H5T
CH . CH . . C . . N . . . . . no . . . . . . . . . . . . . . 48 . 34907 A1H5T
CI . CI . . C . . N . . . . . no . . . . . . . . . . . . . . 49 . 34907 A1H5T
CK . CK . . C . . N . . . . . no . . . . . . . . . . . . . . 50 . 34907 A1H5T
CL . CL . . C . . N . . . . . no . . . . . . . . . . . . . . 51 . 34907 A1H5T
CF . CF . . C . . N . . . . . no . . . . . . . . . . . . . . 52 . 34907 A1H5T
CT . CT . . C . . N . . . . . no . . . . . . . . . . . . . . 53 . 34907 A1H5T
O1 . O1 . . O . . N . . . . . no . . . . . . . . . . . . . . 54 . 34907 A1H5T
HA1 . HA1 . . H . . N . . . . . no . . . . . . . . . . . . . . 55 . 34907 A1H5T
HA2 . HA2 . . H . . N . . . . . no . . . . . . . . . . . . . . 56 . 34907 A1H5T
HB . HB . . H . . N . . . . . no . . . . . . . . . . . . . . 57 . 34907 A1H5T
HG22 . HG22 . . H . . N . . . . . no . . . . . . . . . . . . . . 58 . 34907 A1H5T
HG21 . HG21 . . H . . N . . . . . no . . . . . . . . . . . . . . 59 . 34907 A1H5T
HG1 . HG1 . . H . . N . . . . . no . . . . . . . . . . . . . . 60 . 34907 A1H5T
HD . HD . . H . . N . . . . . no . . . . . . . . . . . . . . 61 . 34907 A1H5T
HE . HE . . H . . N . . . . . no . . . . . . . . . . . . . . 62 . 34907 A1H5T
HH2 . HH2 . . H . . N . . . . . no . . . . . . . . . . . . . . 63 . 34907 A1H5T
HH1 . HH1 . . H . . N . . . . . no . . . . . . . . . . . . . . 64 . 34907 A1H5T
HI2 . HI2 . . H . . N . . . . . no . . . . . . . . . . . . . . 65 . 34907 A1H5T
HI1 . HI1 . . H . . N . . . . . no . . . . . . . . . . . . . . 66 . 34907 A1H5T
HK2 . HK2 . . H . . N . . . . . no . . . . . . . . . . . . . . 67 . 34907 A1H5T
HK1 . HK1 . . H . . N . . . . . no . . . . . . . . . . . . . . 68 . 34907 A1H5T
HL2 . HL2 . . H . . N . . . . . no . . . . . . . . . . . . . . 69 . 34907 A1H5T
HL3 . HL3 . . H . . N . . . . . no . . . . . . . . . . . . . . 70 . 34907 A1H5T
HL1 . HL1 . . H . . N . . . . . no . . . . . . . . . . . . . . 71 . 34907 A1H5T
HF2 . HF2 . . H . . N . . . . . no . . . . . . . . . . . . . . 72 . 34907 A1H5T
HF1 . HF1 . . H . . N . . . . . no . . . . . . . . . . . . . . 73 . 34907 A1H5T
HT2 . HT2 . . H . . N . . . . . no . . . . . . . . . . . . . . 74 . 34907 A1H5T
HT1 . HT1 . . H . . N . . . . . no . . . . . . . . . . . . . . 75 . 34907 A1H5T
H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 76 . 34907 A1H5T
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 CL CK no N 38 . 34907 A1H5T
2 . SING CK CI no N 39 . 34907 A1H5T
3 . SING CI CT no N 40 . 34907 A1H5T
4 . SING CT CH no N 41 . 34907 A1H5T
5 . SING CH CF no N 42 . 34907 A1H5T
6 . SING CF CE no N 43 . 34907 A1H5T
7 . DOUB CE CD no Z 44 . 34907 A1H5T
8 . DOUB C O no N 45 . 34907 A1H5T
9 . SING C CA no N 46 . 34907 A1H5T
10 . SING CD CG2 no N 47 . 34907 A1H5T
11 . SING CA CB no N 48 . 34907 A1H5T
12 . SING CG2 CB no N 49 . 34907 A1H5T
13 . SING CB OG1 no N 50 . 34907 A1H5T
14 . SING C O1 no N 51 . 34907 A1H5T
15 . SING CA HA1 no N 52 . 34907 A1H5T
16 . SING CA HA2 no N 53 . 34907 A1H5T
17 . SING CB HB no N 54 . 34907 A1H5T
18 . SING CG2 HG22 no N 55 . 34907 A1H5T
19 . SING CG2 HG21 no N 56 . 34907 A1H5T
20 . SING OG1 HG1 no N 57 . 34907 A1H5T
21 . SING CD HD no N 58 . 34907 A1H5T
22 . SING CE HE no N 59 . 34907 A1H5T
23 . SING CH HH2 no N 60 . 34907 A1H5T
24 . SING CH HH1 no N 61 . 34907 A1H5T
25 . SING CI HI2 no N 62 . 34907 A1H5T
26 . SING CI HI1 no N 63 . 34907 A1H5T
27 . SING CK HK2 no N 64 . 34907 A1H5T
28 . SING CK HK1 no N 65 . 34907 A1H5T
29 . SING CL HL2 no N 66 . 34907 A1H5T
30 . SING CL HL3 no N 67 . 34907 A1H5T
31 . SING CL HL1 no N 68 . 34907 A1H5T
32 . SING CF HF2 no N 69 . 34907 A1H5T
33 . SING CF HF1 no N 70 . 34907 A1H5T
34 . SING CT HT2 no N 71 . 34907 A1H5T
35 . SING CT HT1 no N 72 . 34907 A1H5T
36 . SING O1 H1 no N 73 . 34907 A1H5T
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 34907
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1.82 mM tanniamide, 102.2 mM [U-2H] DPC, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% 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 tanniamide 'natural abundance' 1 $assembly 1 $entity_1 . . 1.82 . . mM . . . . 34907 1
2 DPC [U-2H] . . . . . . 102.2 . . mM . . . . 34907 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 34907
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details 'ionic strength: 26 mM (buffer only)'
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 26 . mM 34907 1
pH 7.4 . pH 34907 1
pressure 1 . atm 34907 1
temperature 310 . K 34907 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 34907
_Software.ID 1
_Software.Type .
_Software.Name Amber
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34907 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 34907 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 34907
_Software.ID 2
_Software.Type .
_Software.Name AmberTools
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34907 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 34907 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 34907
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version 3.x
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 34907 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 34907 3
processing . 34907 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 34907
_Software.ID 4
_Software.Type .
_Software.Name 'CcpNmr Analysis'
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
CCPN . . 34907 4
'Vuister et al. (CCPN)' . . 34907 4
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 34907 4
'peak picking' . 34907 4
stop_
save_
save_software_5
_Software.Sf_category software
_Software.Sf_framecode software_5
_Software.Entry_ID 34907
_Software.ID 5
_Software.Type .
_Software.Name CNS
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34907 5
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 34907 5
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 34907
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details 'Prodigy Cryoprobe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE II'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 34907
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker 'AVANCE II' . 700 . . . 34907 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 34907
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34907 1
2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34907 1
3 '2D COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34907 1
4 '2D 1H-13 HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34907 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 34907
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 34907 1
H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 34907 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 34907
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D NOESY' . . . 34907 1
2 '2D TOCSY' . . . 34907 1
3 '2D COSY' . . . 34907 1
4 '2D 1H-13 HSQC' . . . 34907 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 A1H5T CA C 13 42.2 0.00 . 1 . . . . A 1 A1H5T CA . 34907 1
2 . 1 . 1 1 1 A1H5T CB C 13 68.0 0.00 . 1 . . . . A 1 A1H5T CB . 34907 1
3 . 1 . 1 1 1 A1H5T HA1 H 1 2.86 0.00 . 2 . . . . A 1 A1H5T HA1 . 34907 1
4 . 1 . 1 1 1 A1H5T HA2 H 1 2.76 0.00 . 2 . . . . A 1 A1H5T HA2 . 34907 1
5 . 1 . 1 1 1 A1H5T HB H 1 4.35 0.00 . 1 . . . . A 1 A1H5T HB . 34907 1
6 . 1 . 1 2 2 DLE H H 1 9.37 0.00 . 1 . . . . A 2 DLE H . 34907 1
7 . 1 . 1 2 2 DLE CA C 13 56.0 0.00 . 1 . . . . A 2 DLE CA . 34907 1
8 . 1 . 1 2 2 DLE CB C 13 39.1 0.00 . 1 . . . . A 2 DLE CB . 34907 1
9 . 1 . 1 2 2 DLE CD1 C 13 22.5 0.00 . 2 . . . . A 2 DLE CD1 . 34907 1
10 . 1 . 1 2 2 DLE CG C 13 24.5 0.00 . 1 . . . . A 2 DLE CG . 34907 1
11 . 1 . 1 2 2 DLE HA H 1 3.93 0.00 . 1 . . . . A 2 DLE HA . 34907 1
12 . 1 . 1 2 2 DLE HB2 H 1 1.80 0.00 . 2 . . . . A 2 DLE HB2 . 34907 1
13 . 1 . 1 2 2 DLE HB3 H 1 1.67 0.00 . 2 . . . . A 2 DLE HB3 . 34907 1
14 . 1 . 1 2 2 DLE HD11 H 1 1.02 0.00 . 2 . . . . A 2 DLE HD11 . 34907 1
15 . 1 . 1 2 2 DLE HD12 H 1 1.02 0.00 . 2 . . . . A 2 DLE HD12 . 34907 1
16 . 1 . 1 2 2 DLE HD13 H 1 1.02 0.00 . 2 . . . . A 2 DLE HD13 . 34907 1
17 . 1 . 1 2 2 DLE HG H 1 1.87 0.00 . 1 . . . . A 2 DLE HG . 34907 1
18 . 1 . 1 3 3 DAS H H 1 8.94 0.00 . 1 . . . . A 3 DAS H . 34907 1
19 . 1 . 1 3 3 DAS CA C 13 53.6 0.00 . 1 . . . . A 3 DAS CA . 34907 1
20 . 1 . 1 3 3 DAS CB C 13 36.8 0.00 . 1 . . . . A 3 DAS CB . 34907 1
21 . 1 . 1 3 3 DAS HA H 1 4.31 0.00 . 1 . . . . A 3 DAS HA . 34907 1
22 . 1 . 1 3 3 DAS HB2 H 1 2.72 0.00 . 2 . . . . A 3 DAS HB2 . 34907 1
23 . 1 . 1 3 3 DAS HB3 H 1 2.66 0.00 . 2 . . . . A 3 DAS HB3 . 34907 1
24 . 1 . 1 4 4 2TL H H 1 7.62 0.00 . 1 . . . . A 4 2TL H . 34907 1
25 . 1 . 1 4 4 2TL CA C 13 59.8 0.00 . 1 . . . . A 4 2TL CA . 34907 1
26 . 1 . 1 4 4 2TL CB C 13 69.3 0.00 . 1 . . . . A 4 2TL CB . 34907 1
27 . 1 . 1 4 4 2TL CG2 C 13 17.3 0.00 . 1 . . . . A 4 2TL CG2 . 34907 1
28 . 1 . 1 4 4 2TL HA H 1 4.40 0.00 . 1 . . . . A 4 2TL HA . 34907 1
29 . 1 . 1 4 4 2TL HB H 1 5.71 0.00 . 1 . . . . A 4 2TL HB . 34907 1
30 . 1 . 1 4 4 2TL HG21 H 1 1.40 0.00 . 1 . . . . A 4 2TL HG21 . 34907 1
31 . 1 . 1 4 4 2TL HG22 H 1 1.40 0.00 . 1 . . . . A 4 2TL HG22 . 34907 1
32 . 1 . 1 4 4 2TL HG23 H 1 1.40 0.00 . 1 . . . . A 4 2TL HG23 . 34907 1
33 . 1 . 1 5 5 28J H22 H 1 1.86 0.00 . 1 . . . . A 5 28J H22 . 34907 1
34 . 1 . 1 5 5 28J H23 H 1 1.02 0.00 . 1 . . . . A 5 28J H23 . 34907 1
35 . 1 . 1 5 5 28J H24 H 1 1.02 0.00 . 1 . . . . A 5 28J H24 . 34907 1
36 . 1 . 1 5 5 28J H25 H 1 1.02 0.00 . 1 . . . . A 5 28J H25 . 34907 1
37 . 1 . 1 5 5 28J H26 H 1 1.58 0.00 . 1 . . . . A 5 28J H26 . 34907 1
38 . 1 . 1 5 5 28J H27 H 1 1.21 0.00 . 1 . . . . A 5 28J H27 . 34907 1
39 . 1 . 1 5 5 28J H28 H 1 0.90 0.00 . 1 . . . . A 5 28J H28 . 34907 1
40 . 1 . 1 5 5 28J H29 H 1 0.90 0.00 . 1 . . . . A 5 28J H29 . 34907 1
41 . 1 . 1 5 5 28J H30 H 1 0.90 0.00 . 1 . . . . A 5 28J H30 . 34907 1
42 . 1 . 1 5 5 28J CA C 13 62.8 0.00 . 1 . . . . A 5 28J CA . 34907 1
43 . 1 . 1 5 5 28J CB C 13 36.0 0.00 . 1 . . . . A 5 28J CB . 34907 1
44 . 1 . 1 5 5 28J CD1 C 13 10.5 0.00 . 1 . . . . A 5 28J CD1 . 34907 1
45 . 1 . 1 5 5 28J CG1 C 13 25.1 0.00 . 1 . . . . A 5 28J CG1 . 34907 1
46 . 1 . 1 5 5 28J CG2 C 13 15.8 0.00 . 1 . . . . A 5 28J CG2 . 34907 1
47 . 1 . 1 5 5 28J HA H 1 3.70 0.00 . 1 . . . . A 5 28J HA . 34907 1
48 . 1 . 1 6 6 LEU H H 1 8.61 0.00 . 1 . . . . A 6 LEU H . 34907 1
49 . 1 . 1 6 6 LEU HA H 1 4.00 0.00 . 1 . . . . A 6 LEU HA . 34907 1
50 . 1 . 1 6 6 LEU HB2 H 1 2.02 0.00 . 2 . . . . A 6 LEU HB2 . 34907 1
51 . 1 . 1 6 6 LEU HB3 H 1 1.85 0.00 . 2 . . . . A 6 LEU HB3 . 34907 1
52 . 1 . 1 6 6 LEU HG H 1 1.72 0.00 . 1 . . . . A 6 LEU HG . 34907 1
53 . 1 . 1 6 6 LEU CA C 13 53.4 0.00 . 1 . . . . A 6 LEU CA . 34907 1
54 . 1 . 1 6 6 LEU CB C 13 38.0 0.00 . 1 . . . . A 6 LEU CB . 34907 1
55 . 1 . 1 6 6 LEU CG C 13 24.7 0.00 . 1 . . . . A 6 LEU CG . 34907 1
56 . 1 . 1 7 7 DGN H H 1 7.41 0.00 . 1 . . . . A 7 DGN H . 34907 1
57 . 1 . 1 7 7 DGN CA C 13 55.2 0.00 . 1 . . . . A 7 DGN CA . 34907 1
58 . 1 . 1 7 7 DGN CB C 13 26.2 0.00 . 1 . . . . A 7 DGN CB . 34907 1
59 . 1 . 1 7 7 DGN CG C 13 31.8 0.00 . 1 . . . . A 7 DGN CG . 34907 1
60 . 1 . 1 7 7 DGN HA H 1 4.19 0.00 . 1 . . . . A 7 DGN HA . 34907 1
61 . 1 . 1 7 7 DGN HB2 H 1 2.35 0.00 . 2 . . . . A 7 DGN HB2 . 34907 1
62 . 1 . 1 7 7 DGN HB3 H 1 2.35 0.00 . 2 . . . . A 7 DGN HB3 . 34907 1
63 . 1 . 1 7 7 DGN HE21 H 1 7.60 0.00 . 2 . . . . A 7 DGN HE21 . 34907 1
64 . 1 . 1 7 7 DGN HE22 H 1 7.00 0.00 . 2 . . . . A 7 DGN HE22 . 34907 1
65 . 1 . 1 7 7 DGN HG2 H 1 2.76 0.00 . 2 . . . . A 7 DGN HG2 . 34907 1
66 . 1 . 1 7 7 DGN HG3 H 1 2.59 0.00 . 2 . . . . A 7 DGN HG3 . 34907 1
67 . 1 . 1 8 8 LEU H H 1 7.92 0.00 . 1 . . . . A 8 LEU H . 34907 1
68 . 1 . 1 8 8 LEU HA H 1 4.19 0.00 . 1 . . . . A 8 LEU HA . 34907 1
69 . 1 . 1 8 8 LEU HB2 H 1 1.94 0.00 . 2 . . . . A 8 LEU HB2 . 34907 1
70 . 1 . 1 8 8 LEU HB3 H 1 1.53 0.00 . 2 . . . . A 8 LEU HB3 . 34907 1
71 . 1 . 1 8 8 LEU HG H 1 1.88 0.00 . 1 . . . . A 8 LEU HG . 34907 1
72 . 1 . 1 8 8 LEU CA C 13 54.2 0.00 . 1 . . . . A 8 LEU CA . 34907 1
73 . 1 . 1 8 8 LEU CB C 13 41.0 0.00 . 1 . . . . A 8 LEU CB . 34907 1
74 . 1 . 1 8 8 LEU CG C 13 23.7 0.00 . 1 . . . . A 8 LEU CG . 34907 1
75 . 1 . 1 9 9 DSN H H 1 8.49 0.00 . 1 . . . . A 9 DSN H . 34907 1
76 . 1 . 1 9 9 DSN CA C 13 57.5 0.00 . 1 . . . . A 9 DSN CA . 34907 1
77 . 1 . 1 9 9 DSN CB C 13 61.2 0.00 . 1 . . . . A 9 DSN CB . 34907 1
78 . 1 . 1 9 9 DSN HA H 1 4.31 0.00 . 1 . . . . A 9 DSN HA . 34907 1
79 . 1 . 1 9 9 DSN HB2 H 1 3.98 0.00 . 2 . . . . A 9 DSN HB2 . 34907 1
80 . 1 . 1 9 9 DSN HB3 H 1 3.97 0.00 . 2 . . . . A 9 DSN HB3 . 34907 1
81 . 1 . 1 10 10 LEU H H 1 8.35 0.00 . 1 . . . . A 10 LEU H . 34907 1
82 . 1 . 1 10 10 LEU HA H 1 4.25 0.00 . 1 . . . . A 10 LEU HA . 34907 1
83 . 1 . 1 10 10 LEU HB2 H 1 1.83 0.00 . 2 . . . . A 10 LEU HB2 . 34907 1
84 . 1 . 1 10 10 LEU HB3 H 1 1.73 0.00 . 2 . . . . A 10 LEU HB3 . 34907 1
85 . 1 . 1 10 10 LEU HG H 1 1.74 0.00 . 1 . . . . A 10 LEU HG . 34907 1
86 . 1 . 1 10 10 LEU HD11 H 1 0.92 0.00 . 2 . . . . A 10 LEU HD11 . 34907 1
87 . 1 . 1 10 10 LEU HD12 H 1 0.92 0.00 . 2 . . . . A 10 LEU HD12 . 34907 1
88 . 1 . 1 10 10 LEU HD13 H 1 0.92 0.00 . 2 . . . . A 10 LEU HD13 . 34907 1
89 . 1 . 1 10 10 LEU CA C 13 53.3 0.00 . 1 . . . . A 10 LEU CA . 34907 1
90 . 1 . 1 10 10 LEU CB C 13 39.5 0.00 . 1 . . . . A 10 LEU CB . 34907 1
91 . 1 . 1 10 10 LEU CG C 13 24.3 0.00 . 1 . . . . A 10 LEU CG . 34907 1
92 . 1 . 1 10 10 LEU CD1 C 13 20.2 0.00 . 2 . . . . A 10 LEU CD1 . 34907 1
93 . 1 . 1 11 11 DGN H H 1 7.96 0.00 . 1 . . . . A 11 DGN H . 34907 1
94 . 1 . 1 11 11 DGN CA C 13 52.4 0.00 . 1 . . . . A 11 DGN CA . 34907 1
95 . 1 . 1 11 11 DGN CB C 13 27.2 0.00 . 1 . . . . A 11 DGN CB . 34907 1
96 . 1 . 1 11 11 DGN CG C 13 31.2 0.00 . 1 . . . . A 11 DGN CG . 34907 1
97 . 1 . 1 11 11 DGN HA H 1 4.47 0.00 . 1 . . . . A 11 DGN HA . 34907 1
98 . 1 . 1 11 11 DGN HB2 H 1 2.26 0.00 . 2 . . . . A 11 DGN HB2 . 34907 1
99 . 1 . 1 11 11 DGN HB3 H 1 1.76 0.00 . 2 . . . . A 11 DGN HB3 . 34907 1
100 . 1 . 1 11 11 DGN HE21 H 1 7.51 0.00 . 2 . . . . A 11 DGN HE21 . 34907 1
101 . 1 . 1 11 11 DGN HE22 H 1 6.83 0.00 . 2 . . . . A 11 DGN HE22 . 34907 1
102 . 1 . 1 11 11 DGN HG2 H 1 2.27 0.00 . 2 . . . . A 11 DGN HG2 . 34907 1
103 . 1 . 1 11 11 DGN HG3 H 1 2.27 0.00 . 2 . . . . A 11 DGN HG3 . 34907 1
104 . 1 . 1 12 12 ILE H H 1 6.73 0.00 . 1 . . . . A 12 ILE H . 34907 1
105 . 1 . 1 12 12 ILE HA H 1 4.34 0.00 . 1 . . . . A 12 ILE HA . 34907 1
106 . 1 . 1 12 12 ILE HB H 1 1.66 0.00 . 1 . . . . A 12 ILE HB . 34907 1
107 . 1 . 1 12 12 ILE HG12 H 1 1.50 0.00 . 1 . . . . A 12 ILE HG12 . 34907 1
108 . 1 . 1 12 12 ILE HG13 H 1 1.13 0.00 . 1 . . . . A 12 ILE HG13 . 34907 1
109 . 1 . 1 12 12 ILE HG21 H 1 0.98 0.00 . 1 . . . . A 12 ILE HG21 . 34907 1
110 . 1 . 1 12 12 ILE HG22 H 1 0.98 0.00 . 1 . . . . A 12 ILE HG22 . 34907 1
111 . 1 . 1 12 12 ILE HG23 H 1 0.98 0.00 . 1 . . . . A 12 ILE HG23 . 34907 1
112 . 1 . 1 12 12 ILE HD11 H 1 0.88 0.00 . 1 . . . . A 12 ILE HD11 . 34907 1
113 . 1 . 1 12 12 ILE HD12 H 1 0.88 0.00 . 1 . . . . A 12 ILE HD12 . 34907 1
114 . 1 . 1 12 12 ILE HD13 H 1 0.88 0.00 . 1 . . . . A 12 ILE HD13 . 34907 1
115 . 1 . 1 12 12 ILE CA C 13 57.0 0.00 . 1 . . . . A 12 ILE CA . 34907 1
116 . 1 . 1 12 12 ILE CB C 13 37.5 0.00 . 1 . . . . A 12 ILE CB . 34907 1
117 . 1 . 1 12 12 ILE CG1 C 13 24.5 0.00 . 1 . . . . A 12 ILE CG1 . 34907 1
118 . 1 . 1 12 12 ILE CG2 C 13 15.1 0.00 . 1 . . . . A 12 ILE CG2 . 34907 1
119 . 1 . 1 12 12 ILE CD1 C 13 11.0 0.00 . 1 . . . . A 12 ILE CD1 . 34907 1
120 . 1 . 1 13 13 GLU H H 1 8.97 0.00 . 1 . . . . A 13 GLU H . 34907 1
121 . 1 . 1 13 13 GLU HA H 1 4.32 0.00 . 1 . . . . A 13 GLU HA . 34907 1
122 . 1 . 1 13 13 GLU HB2 H 1 2.16 0.00 . 2 . . . . A 13 GLU HB2 . 34907 1
123 . 1 . 1 13 13 GLU HB3 H 1 2.00 0.00 . 2 . . . . A 13 GLU HB3 . 34907 1
124 . 1 . 1 13 13 GLU HG2 H 1 2.33 0.00 . 2 . . . . A 13 GLU HG2 . 34907 1
125 . 1 . 1 13 13 GLU HG3 H 1 2.30 0.00 . 2 . . . . A 13 GLU HG3 . 34907 1
126 . 1 . 1 13 13 GLU CA C 13 52.6 0.00 . 1 . . . . A 13 GLU CA . 34907 1
127 . 1 . 1 13 13 GLU CB C 13 27.1 0.00 . 1 . . . . A 13 GLU CB . 34907 1
128 . 1 . 1 13 13 GLU CG C 13 33.8 0.00 . 1 . . . . A 13 GLU CG . 34907 1
stop_
save_