data_31147
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31147
_Entry.Title
;
Pyroglutamaic acid position 1 synthetic analogue of RgIA
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-02-15
_Entry.Accession_date 2024-02-15
_Entry.Last_release_date 2024-03-05
_Entry.Original_release_date 2024-03-05
_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 A. Agwa A. J. . . 31147
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'STRUCTURAL PROTEIN' . 31147
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31147
spectral_peak_list 1 31147
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 46 31147
'15N chemical shifts' 11 31147
'1H chemical shifts' 93 31147
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 . . 2025-02-25 . original BMRB . 31147
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8W16 'BMRB Entry Tracking System' 31147
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31147
_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
;
On-resin bicyclization improves synthesis of alpha-conotoxin RgIA4-6
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 J. Giribaldi J. . . . 31147 1
2 A. Agwa A. J. . . 31147 1
3 C. Schroeder C. I. . . 31147 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31147
_Assembly.ID 1
_Assembly.Name 'Alpha-conotoxin RgIA'
_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 . . . . . . 31147 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_asym_ID_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_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 9 9 SG . . . . . . . . . . . . 31147 1
2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 13 13 SG . . . . . . . . . . . . 31147 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31147
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XGCCTDPRCRXQCYK
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 15
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 1935.983
_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 . PCA . 31147 1
2 . GLY . 31147 1
3 . CYS . 31147 1
4 . CYS . 31147 1
5 . THR . 31147 1
6 . ASP . 31147 1
7 . PRO . 31147 1
8 . ARG . 31147 1
9 . CYS . 31147 1
10 . ARG . 31147 1
11 . IYR . 31147 1
12 . GLN . 31147 1
13 . CYS . 31147 1
14 . TYR . 31147 1
15 . LYS . 31147 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
. PCA 1 1 31147 1
. GLY 2 2 31147 1
. CYS 3 3 31147 1
. CYS 4 4 31147 1
. THR 5 5 31147 1
. ASP 6 6 31147 1
. PRO 7 7 31147 1
. ARG 8 8 31147 1
. CYS 9 9 31147 1
. ARG 10 10 31147 1
. IYR 11 11 31147 1
. GLN 12 12 31147 1
. CYS 13 13 31147 1
. TYR 14 14 31147 1
. LYS 15 15 31147 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 31147
_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 . 101314 organism . 'Conus regius' 'Crown cone' . . Eukaryota Metazoa Conus regius . . . . . . . . . . . . . 31147 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 31147
_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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31147 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_IYR
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_IYR
_Chem_comp.Entry_ID 31147
_Chem_comp.ID IYR
_Chem_comp.Provenance PDB
_Chem_comp.Name 3-IODO-TYROSINE
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code IYR
_Chem_comp.PDB_code IYR
_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 Y
_Chem_comp.Three_letter_code IYR
_Chem_comp.Number_atoms_all 24
_Chem_comp.Number_atoms_nh 14
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/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 TYR
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C9 H10 I N O3'
_Chem_comp.Formula_weight 307.085
_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 1CF0
_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
Ic1cc(ccc1O)CC(C(=O)O)N SMILES ACDLabs 10.04 31147 IYR
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 InChI InChI 1.03 31147 IYR
N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O SMILES_CANONICAL CACTVS 3.341 31147 IYR
N[CH](Cc1ccc(O)c(I)c1)C(O)=O SMILES CACTVS 3.341 31147 IYR
UQTZMGFTRHFAAM-ZETCQYMHSA-N InChIKey InChI 1.03 31147 IYR
c1cc(c(cc1CC(C(=O)O)N)I)O SMILES 'OpenEye OEToolkits' 1.5.0 31147 IYR
c1cc(c(cc1C[C@@H](C(=O)O)N)I)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31147 IYR
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31147 IYR
3-iodo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 31147 IYR
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 . . . . 26.332 . 60.137 . 27.742 . 0.992 1.194 3.593 1 . 31147 IYR
CA CA CA CA . C . . S 0 . . . 1 N N . . . . 25.434 . 58.972 . 27.828 . -0.235 0.409 3.406 2 . 31147 IYR
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 25.566 . 58.203 . 29.132 . 0.098 -0.894 2.678 3 . 31147 IYR
CC CC CC CC . C . . N 0 . . . 1 Y N . . . . 25.897 . 56.930 . 28.599 . 0.702 -0.578 1.334 4 . 31147 IYR
CD CD CD CD . C . . N 0 . . . 1 Y N . . . . 26.956 . 56.852 . 27.795 . -0.112 -0.444 0.226 5 . 31147 IYR
CE CE CE CE . C . . N 0 . . . 1 Y N . . . . 27.313 . 55.695 . 27.264 . 0.439 -0.150 -1.006 6 . 31147 IYR
IE IE IE IE . I . . N 0 . . . 1 N N . . . . 28.921 . 55.726 . 26.102 . -0.797 0.059 -2.684 7 . 31147 IYR
CF CF CF CF . C . . N 0 . . . 1 Y N . . . . 26.644 . 54.537 . 27.513 . 1.812 0.000 -1.132 8 . 31147 IYR
OF OF OF OF . O . . N 0 . . . 1 N N . . . . 27.071 . 53.317 . 26.907 . 2.358 0.285 -2.344 9 . 31147 IYR
CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 25.550 . 54.581 . 28.340 . 2.628 -0.139 -0.019 10 . 31147 IYR
CH CH CH CH . C . . N 0 . . . 1 Y N . . . . 25.173 . 55.799 . 28.901 . 2.072 -0.428 1.211 11 . 31147 IYR
C C C C . C . . N 0 . . . 1 N N . . . . 23.999 . 59.412 . 27.730 . -0.839 0.093 4.750 12 . 31147 IYR
O O O O . O . . N 0 . . . 1 N N . . . . 23.424 . 59.426 . 26.634 . -0.127 -0.028 5.719 13 . 31147 IYR
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.400 . 59.745 . 28.757 . -2.168 -0.051 4.871 14 . 31147 IYR
H H H H . H . . N 0 . . . 1 N N . . . . 26.243 . 60.653 . 26.866 . 1.415 1.292 2.683 15 . 31147 IYR
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 27.300 . 59.859 . 27.901 . 1.618 0.626 4.144 16 . 31147 IYR
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 25.730 . 58.308 . 26.982 . -0.947 0.984 2.814 17 . 31147 IYR
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 26.272 . 58.623 . 29.885 . 0.810 -1.468 3.271 18 . 31147 IYR
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 24.688 . 58.239 . 29.818 . -0.812 -1.476 2.540 19 . 31147 IYR
HD HD HD HD . H . . N 0 . . . 1 N N . . . . 27.544 . 57.756 . 27.566 . -1.181 -0.562 0.325 20 . 31147 IYR
HF HF HF HF . H . . N 0 . . . 1 N N . . . . 26.603 . 52.508 . 27.080 . 2.553 -0.561 -2.768 21 . 31147 IYR
HG HG HG HG . H . . N 0 . . . 1 N N . . . . 24.985 . 53.656 . 28.549 . 3.698 -0.021 -0.114 22 . 31147 IYR
HH HH HH HH . H . . N 0 . . . 1 N N . . . . 24.306 . 55.867 . 29.580 . 2.706 -0.537 2.078 23 . 31147 IYR
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 22.493 . 60.022 . 28.695 . -2.556 -0.254 5.734 24 . 31147 IYR
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 . 31147 IYR
2 . SING N H N N 2 . 31147 IYR
3 . SING N H2 N N 3 . 31147 IYR
4 . SING CA CB N N 4 . 31147 IYR
5 . SING CA C N N 5 . 31147 IYR
6 . SING CA HA N N 6 . 31147 IYR
7 . SING CB CC N N 7 . 31147 IYR
8 . SING CB HB2 N N 8 . 31147 IYR
9 . SING CB HB3 N N 9 . 31147 IYR
10 . DOUB CC CD Y N 10 . 31147 IYR
11 . SING CC CH Y N 11 . 31147 IYR
12 . SING CD CE Y N 12 . 31147 IYR
13 . SING CD HD N N 13 . 31147 IYR
14 . SING CE IE N N 14 . 31147 IYR
15 . DOUB CE CF Y N 15 . 31147 IYR
16 . SING CF OF N N 16 . 31147 IYR
17 . SING CF CG Y N 17 . 31147 IYR
18 . SING OF HF N N 18 . 31147 IYR
19 . DOUB CG CH Y N 19 . 31147 IYR
20 . SING CG HG N N 20 . 31147 IYR
21 . SING CH HH N N 21 . 31147 IYR
22 . DOUB C O N N 22 . 31147 IYR
23 . SING C OXT N N 23 . 31147 IYR
24 . SING OXT HXT N N 24 . 31147 IYR
stop_
save_
save_chem_comp_PCA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_PCA
_Chem_comp.Entry_ID 31147
_Chem_comp.ID PCA
_Chem_comp.Provenance PDB
_Chem_comp.Name 'PYROGLUTAMIC ACID'
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code PCA
_Chem_comp.PDB_code PCA
_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 PCC
_Chem_comp.One_letter_code Q
_Chem_comp.Three_letter_code PCA
_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/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/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 GLN
_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 H7 N O3'
_Chem_comp.Formula_weight 129.114
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site 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
C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 31147 PCA
C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31147 PCA
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 31147 PCA
O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 31147 PCA
OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 31147 PCA
OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 31147 PCA
ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 31147 PCA
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31147 PCA
5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 31147 PCA
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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 31147 PCA
CA CA CA CA . C . . S 0 . . . 1 N N . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 31147 PCA
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 31147 PCA
CG CG CG CG . C . . N 0 . . . 1 N N . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 31147 PCA
CD CD CD CD . C . . N 0 . . . 1 N N . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 31147 PCA
OE OE OE OE . O . . N 0 . . . 1 N N . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 31147 PCA
C C C C . C . . N 0 . . . 1 N N . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 31147 PCA
O O O O . O . . N 0 . . . 1 N N . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 31147 PCA
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 31147 PCA
H H H HN . H . . N 0 . . . 1 N N . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 31147 PCA
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 31147 PCA
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 31147 PCA
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 31147 PCA
HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 31147 PCA
HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 31147 PCA
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 31147 PCA
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 . 31147 PCA
2 . SING N CD N N 2 . 31147 PCA
3 . SING N H N N 3 . 31147 PCA
4 . SING CA CB N N 4 . 31147 PCA
5 . SING CA C N N 5 . 31147 PCA
6 . SING CA HA N N 6 . 31147 PCA
7 . SING CB CG N N 7 . 31147 PCA
8 . SING CB HB2 N N 8 . 31147 PCA
9 . SING CB HB3 N N 9 . 31147 PCA
10 . SING CG CD N N 10 . 31147 PCA
11 . SING CG HG2 N N 11 . 31147 PCA
12 . SING CG HG3 N N 12 . 31147 PCA
13 . DOUB CD OE N N 13 . 31147 PCA
14 . DOUB C O N N 14 . 31147 PCA
15 . SING C OXT N N 15 . 31147 PCA
16 . SING OXT HXT N N 16 . 31147 PCA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31147
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1 mg/mL JG055, 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 JG055 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 31147 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 31147
_Sample.ID 2
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1 mg/mL JG055, 100% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% 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 JG055 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 31147 2
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 31147
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 4 . pH 31147 1
pressure 1 . Pa 31147 1
temperature 298 . K 31147 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31147
_Software.ID 1
_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 . . 31147 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 31147 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31147
_Software.ID 2
_Software.Type .
_Software.Name CYANA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 31147 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31147 2
'structure calculation' . 31147 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31147
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 31147 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 31147 3
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 31147
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
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 31147
_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 . 500 . . . 31147 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 31147
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31147 1
2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31147 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31147 1
4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31147 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 31147
_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 carbons' . . . . ppm 0 internal direct 1.0 . . . . . 31147 1
H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 31147 1
N 15 water protons . . . . ppm 4.78 internal direct 0.251 . . . . . 31147 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 31147
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-13C HSQC' . . . 31147 1
2 '2D 1H-15N HSQC' . . . 31147 1
3 '2D 1H-1H NOESY' . . . 31147 1
4 '2D 1H-1H TOCSY' . . . 31147 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 PCA N N 15 125.218 0.000 . . . . . . A 1 PCA N . 31147 1
2 . 1 . 1 1 1 PCA CA C 13 59.534 0.000 . . . . . . A 1 PCA CA . 31147 1
3 . 1 . 1 1 1 PCA CB C 13 27.980 0.031 . . . . . . A 1 PCA CB . 31147 1
4 . 1 . 1 1 1 PCA CG C 13 32.282 0.036 . . . . . . A 1 PCA CG . 31147 1
5 . 1 . 1 1 1 PCA HA H 1 4.262 0.001 . . . . . . A 1 PCA HA . 31147 1
6 . 1 . 1 1 1 PCA HB2 H 1 2.436 0.005 . . . . . . A 1 PCA HB2 . 31147 1
7 . 1 . 1 1 1 PCA HB3 H 1 2.001 0.004 . . . . . . A 1 PCA HB3 . 31147 1
8 . 1 . 1 1 1 PCA HG2 H 1 2.312 0.003 . . . . . . A 1 PCA HG2 . 31147 1
9 . 1 . 1 1 1 PCA HG3 H 1 2.312 0.003 . . . . . . A 1 PCA HG3 . 31147 1
10 . 1 . 1 2 2 GLY H H 1 8.520 0.002 . . . . . . A 2 GLY H . 31147 1
11 . 1 . 1 2 2 GLY HA2 H 1 4.005 0.006 . . . . . . A 2 GLY HA2 . 31147 1
12 . 1 . 1 2 2 GLY HA3 H 1 3.936 0.004 . . . . . . A 2 GLY HA3 . 31147 1
13 . 1 . 1 2 2 GLY CA C 13 45.949 0.061 . . . . . . A 2 GLY CA . 31147 1
14 . 1 . 1 2 2 GLY N N 15 109.360 0.000 . . . . . . A 2 GLY N . 31147 1
15 . 1 . 1 3 3 CYS H H 1 8.351 0.001 . . . . . . A 3 CYS H . 31147 1
16 . 1 . 1 3 3 CYS HA H 1 4.813 0.003 . . . . . . A 3 CYS HA . 31147 1
17 . 1 . 1 3 3 CYS HB2 H 1 3.550 0.001 . . . . . . A 3 CYS HB2 . 31147 1
18 . 1 . 1 3 3 CYS HB3 H 1 2.964 0.003 . . . . . . A 3 CYS HB3 . 31147 1
19 . 1 . 1 3 3 CYS CA C 13 55.903 0.000 . . . . . . A 3 CYS CA . 31147 1
20 . 1 . 1 3 3 CYS CB C 13 39.837 0.000 . . . . . . A 3 CYS CB . 31147 1
21 . 1 . 1 3 3 CYS N N 15 116.012 0.000 . . . . . . A 3 CYS N . 31147 1
22 . 1 . 1 4 4 CYS H H 1 8.270 0.001 . . . . . . A 4 CYS H . 31147 1
23 . 1 . 1 4 4 CYS HA H 1 4.405 0.002 . . . . . . A 4 CYS HA . 31147 1
24 . 1 . 1 4 4 CYS HB2 H 1 3.173 0.003 . . . . . . A 4 CYS HB2 . 31147 1
25 . 1 . 1 4 4 CYS HB3 H 1 2.955 0.004 . . . . . . A 4 CYS HB3 . 31147 1
26 . 1 . 1 4 4 CYS CA C 13 57.798 0.000 . . . . . . A 4 CYS CA . 31147 1
27 . 1 . 1 4 4 CYS CB C 13 43.433 0.032 . . . . . . A 4 CYS CB . 31147 1
28 . 1 . 1 4 4 CYS N N 15 114.322 0.000 . . . . . . A 4 CYS N . 31147 1
29 . 1 . 1 5 5 THR H H 1 7.822 0.004 . . . . . . A 5 THR H . 31147 1
30 . 1 . 1 5 5 THR HA H 1 4.307 0.001 . . . . . . A 5 THR HA . 31147 1
31 . 1 . 1 5 5 THR HB H 1 4.398 0.004 . . . . . . A 5 THR HB . 31147 1
32 . 1 . 1 5 5 THR HG21 H 1 1.117 0.003 . . . . . . A 5 THR HG21 . 31147 1
33 . 1 . 1 5 5 THR HG22 H 1 1.117 0.003 . . . . . . A 5 THR HG22 . 31147 1
34 . 1 . 1 5 5 THR HG23 H 1 1.117 0.003 . . . . . . A 5 THR HG23 . 31147 1
35 . 1 . 1 5 5 THR CA C 13 62.462 0.000 . . . . . . A 5 THR CA . 31147 1
36 . 1 . 1 5 5 THR CB C 13 69.070 0.000 . . . . . . A 5 THR CB . 31147 1
37 . 1 . 1 5 5 THR CG2 C 13 21.755 0.000 . . . . . . A 5 THR CG2 . 31147 1
38 . 1 . 1 5 5 THR N N 15 109.910 0.000 . . . . . . A 5 THR N . 31147 1
39 . 1 . 1 6 6 ASP H H 1 8.068 0.002 . . . . . . A 6 ASP H . 31147 1
40 . 1 . 1 6 6 ASP HA H 1 5.057 0.004 . . . . . . A 6 ASP HA . 31147 1
41 . 1 . 1 6 6 ASP HB2 H 1 3.140 0.003 . . . . . . A 6 ASP HB2 . 31147 1
42 . 1 . 1 6 6 ASP HB3 H 1 2.724 0.002 . . . . . . A 6 ASP HB3 . 31147 1
43 . 1 . 1 6 6 ASP CA C 13 51.109 0.000 . . . . . . A 6 ASP CA . 31147 1
44 . 1 . 1 6 6 ASP CB C 13 41.132 0.032 . . . . . . A 6 ASP CB . 31147 1
45 . 1 . 1 6 6 ASP N N 15 121.791 0.000 . . . . . . A 6 ASP N . 31147 1
46 . 1 . 1 7 7 PRO HA H 1 4.237 0.001 . . . . . . A 7 PRO HA . 31147 1
47 . 1 . 1 7 7 PRO HB2 H 1 2.329 0.004 . . . . . . A 7 PRO HB2 . 31147 1
48 . 1 . 1 7 7 PRO HB3 H 1 1.882 0.005 . . . . . . A 7 PRO HB3 . 31147 1
49 . 1 . 1 7 7 PRO HG2 H 1 1.996 0.002 . 2 . . . . A 7 PRO HG2 . 31147 1
50 . 1 . 1 7 7 PRO HG3 H 1 1.996 0.002 . 2 . . . . A 7 PRO HG3 . 31147 1
51 . 1 . 1 7 7 PRO HD2 H 1 3.890 0.028 . . . . . . A 7 PRO HD2 . 31147 1
52 . 1 . 1 7 7 PRO HD3 H 1 3.888 0.029 . . . . . . A 7 PRO HD3 . 31147 1
53 . 1 . 1 7 7 PRO CA C 13 64.764 0.000 . . . . . . A 7 PRO CA . 31147 1
54 . 1 . 1 7 7 PRO CB C 13 32.150 0.017 . . . . . . A 7 PRO CB . 31147 1
55 . 1 . 1 7 7 PRO CG C 13 27.263 0.000 . . . . . . A 7 PRO CG . 31147 1
56 . 1 . 1 7 7 PRO CD C 13 51.099 0.000 . . . . . . A 7 PRO CD . 31147 1
57 . 1 . 1 8 8 ARG H H 1 8.142 0.004 . . . . . . A 8 ARG H . 31147 1
58 . 1 . 1 8 8 ARG HA H 1 4.198 0.006 . . . . . . A 8 ARG HA . 31147 1
59 . 1 . 1 8 8 ARG HB2 H 1 1.826 0.003 . . . . . . A 8 ARG HB2 . 31147 1
60 . 1 . 1 8 8 ARG HB3 H 1 1.692 0.002 . . . . . . A 8 ARG HB3 . 31147 1
61 . 1 . 1 8 8 ARG HG2 H 1 1.550 0.003 . 2 . . . . A 8 ARG HG2 . 31147 1
62 . 1 . 1 8 8 ARG HG3 H 1 1.550 0.003 . 2 . . . . A 8 ARG HG3 . 31147 1
63 . 1 . 1 8 8 ARG HD2 H 1 3.135 0.003 . 2 . . . . A 8 ARG HD2 . 31147 1
64 . 1 . 1 8 8 ARG HD3 H 1 3.135 0.003 . 2 . . . . A 8 ARG HD3 . 31147 1
65 . 1 . 1 8 8 ARG HE H 1 7.288 0.004 . . . . . . A 8 ARG HE . 31147 1
66 . 1 . 1 8 8 ARG CA C 13 56.254 0.000 . . . . . . A 8 ARG CA . 31147 1
67 . 1 . 1 8 8 ARG CB C 13 29.921 0.017 . . . . . . A 8 ARG CB . 31147 1
68 . 1 . 1 8 8 ARG CG C 13 27.152 0.000 . . . . . . A 8 ARG CG . 31147 1
69 . 1 . 1 8 8 ARG CD C 13 43.258 0.000 . . . . . . A 8 ARG CD . 31147 1
70 . 1 . 1 9 9 CYS H H 1 7.927 0.004 . . . . . . A 9 CYS H . 31147 1
71 . 1 . 1 9 9 CYS HA H 1 4.576 0.002 . . . . . . A 9 CYS HA . 31147 1
72 . 1 . 1 9 9 CYS HB2 H 1 3.450 0.005 . . . . . . A 9 CYS HB2 . 31147 1
73 . 1 . 1 9 9 CYS HB3 H 1 3.082 0.004 . . . . . . A 9 CYS HB3 . 31147 1
74 . 1 . 1 9 9 CYS CA C 13 57.507 0.000 . . . . . . A 9 CYS CA . 31147 1
75 . 1 . 1 9 9 CYS CB C 13 41.120 0.000 . . . . . . A 9 CYS CB . 31147 1
76 . 1 . 1 9 9 CYS N N 15 118.142 0.000 . . . . . . A 9 CYS N . 31147 1
77 . 1 . 1 10 10 ARG H H 1 8.068 0.002 . . . . . . A 10 ARG H . 31147 1
78 . 1 . 1 10 10 ARG HA H 1 4.146 0.002 . . . . . . A 10 ARG HA . 31147 1
79 . 1 . 1 10 10 ARG HB2 H 1 1.712 0.002 . 2 . . . . A 10 ARG HB2 . 31147 1
80 . 1 . 1 10 10 ARG HB3 H 1 1.712 0.002 . 2 . . . . A 10 ARG HB3 . 31147 1
81 . 1 . 1 10 10 ARG HG2 H 1 1.440 0.003 . . . . . . A 10 ARG HG2 . 31147 1
82 . 1 . 1 10 10 ARG HG3 H 1 1.237 0.005 . . . . . . A 10 ARG HG3 . 31147 1
83 . 1 . 1 10 10 ARG HD2 H 1 3.028 0.001 . 2 . . . . A 10 ARG HD2 . 31147 1
84 . 1 . 1 10 10 ARG HD3 H 1 3.028 0.001 . 2 . . . . A 10 ARG HD3 . 31147 1
85 . 1 . 1 10 10 ARG HE H 1 7.000 0.002 . . . . . . A 10 ARG HE . 31147 1
86 . 1 . 1 10 10 ARG CA C 13 57.795 0.000 . . . . . . A 10 ARG CA . 31147 1
87 . 1 . 1 10 10 ARG CB C 13 29.907 0.000 . . . . . . A 10 ARG CB . 31147 1
88 . 1 . 1 10 10 ARG CG C 13 26.460 0.073 . . . . . . A 10 ARG CG . 31147 1
89 . 1 . 1 10 10 ARG CD C 13 43.424 0.000 . . . . . . A 10 ARG CD . 31147 1
90 . 1 . 1 10 10 ARG N N 15 120.230 0.000 . . . . . . A 10 ARG N . 31147 1
91 . 1 . 1 11 11 IYR H H 1 7.609 0.002 . . . . . . A 11 IYR H . 31147 1
92 . 1 . 1 11 11 IYR CA C 13 57.455 0.000 . . . . . . A 11 IYR CA . 31147 1
93 . 1 . 1 11 11 IYR CB C 13 38.446 0.013 . . . . . . A 11 IYR CB . 31147 1
94 . 1 . 1 11 11 IYR CD1 C 13 142.754 0.000 . . . . . . A 11 IYR CD1 . 31147 1
95 . 1 . 1 11 11 IYR CG C 13 118.098 0.000 . . . . . . A 11 IYR CG . 31147 1
96 . 1 . 1 11 11 IYR CH C 13 133.431 0.000 . . . . . . A 11 IYR CH . 31147 1
97 . 1 . 1 11 11 IYR HA H 1 4.530 0.002 . . . . . . A 11 IYR HA . 31147 1
98 . 1 . 1 11 11 IYR HB2 H 1 2.998 0.004 . . . . . . A 11 IYR HB2 . 31147 1
99 . 1 . 1 11 11 IYR HB3 H 1 2.846 0.003 . . . . . . A 11 IYR HB3 . 31147 1
100 . 1 . 1 11 11 IYR HD1 H 1 7.530 0.001 . . . . . . A 11 IYR HD1 . 31147 1
101 . 1 . 1 11 11 IYR HG H 1 6.858 0.003 . . . . . . A 11 IYR HG . 31147 1
102 . 1 . 1 11 11 IYR HH H 1 7.070 0.002 . . . . . . A 11 IYR HH . 31147 1
103 . 1 . 1 12 12 GLN H H 1 8.036 0.001 . . . . . . A 12 GLN H . 31147 1
104 . 1 . 1 12 12 GLN HA H 1 4.104 0.002 . . . . . . A 12 GLN HA . 31147 1
105 . 1 . 1 12 12 GLN HB2 H 1 1.879 0.002 . 2 . . . . A 12 GLN HB2 . 31147 1
106 . 1 . 1 12 12 GLN HB3 H 1 1.879 0.002 . 2 . . . . A 12 GLN HB3 . 31147 1
107 . 1 . 1 12 12 GLN HG2 H 1 2.136 0.003 . . . . . . A 12 GLN HG2 . 31147 1
108 . 1 . 1 12 12 GLN HG3 H 1 2.075 0.001 . . . . . . A 12 GLN HG3 . 31147 1
109 . 1 . 1 12 12 GLN CA C 13 56.212 0.000 . . . . . . A 12 GLN CA . 31147 1
110 . 1 . 1 12 12 GLN CB C 13 28.955 0.000 . . . . . . A 12 GLN CB . 31147 1
111 . 1 . 1 12 12 GLN CG C 13 34.002 0.028 . . . . . . A 12 GLN CG . 31147 1
112 . 1 . 1 12 12 GLN N N 15 123.053 0.000 . . . . . . A 12 GLN N . 31147 1
113 . 1 . 1 13 13 CYS H H 1 8.099 0.000 . . . . . . A 13 CYS H . 31147 1
114 . 1 . 1 13 13 CYS HA H 1 4.549 0.004 . . . . . . A 13 CYS HA . 31147 1
115 . 1 . 1 13 13 CYS HB2 H 1 2.924 0.001 . . . . . . A 13 CYS HB2 . 31147 1
116 . 1 . 1 13 13 CYS HB3 H 1 2.811 0.001 . . . . . . A 13 CYS HB3 . 31147 1
117 . 1 . 1 13 13 CYS CA C 13 56.392 0.000 . . . . . . A 13 CYS CA . 31147 1
118 . 1 . 1 13 13 CYS CB C 13 43.558 0.000 . . . . . . A 13 CYS CB . 31147 1
119 . 1 . 1 13 13 CYS N N 15 114.335 0.000 . . . . . . A 13 CYS N . 31147 1
120 . 1 . 1 14 14 TYR H H 1 8.102 0.001 . . . . . . A 14 TYR H . 31147 1
121 . 1 . 1 14 14 TYR HA H 1 4.544 0.002 . . . . . . A 14 TYR HA . 31147 1
122 . 1 . 1 14 14 TYR HB2 H 1 3.037 0.002 . . . . . . A 14 TYR HB2 . 31147 1
123 . 1 . 1 14 14 TYR HB3 H 1 2.839 0.002 . . . . . . A 14 TYR HB3 . 31147 1
124 . 1 . 1 14 14 TYR HD1 H 1 7.053 0.002 . 3 . . . . A 14 TYR HD1 . 31147 1
125 . 1 . 1 14 14 TYR HD2 H 1 7.053 0.002 . 3 . . . . A 14 TYR HD2 . 31147 1
126 . 1 . 1 14 14 TYR HE1 H 1 6.740 0.001 . 3 . . . . A 14 TYR HE1 . 31147 1
127 . 1 . 1 14 14 TYR HE2 H 1 6.740 0.001 . 3 . . . . A 14 TYR HE2 . 31147 1
128 . 1 . 1 14 14 TYR CA C 13 57.378 0.000 . . . . . . A 14 TYR CA . 31147 1
129 . 1 . 1 14 14 TYR CB C 13 38.727 0.015 . . . . . . A 14 TYR CB . 31147 1
130 . 1 . 1 14 14 TYR CD2 C 13 133.431 0.000 . . . . . . A 14 TYR CD2 . 31147 1
131 . 1 . 1 14 14 TYR CE1 C 13 118.091 0.000 . . . . . . A 14 TYR CE1 . 31147 1
132 . 1 . 1 14 14 TYR N N 15 117.517 0.000 . . . . . . A 14 TYR N . 31147 1
133 . 1 . 1 15 15 LYS H H 1 8.137 0.001 . . . . . . A 15 LYS H . 31147 1
134 . 1 . 1 15 15 LYS HA H 1 4.188 0.003 . . . . . . A 15 LYS HA . 31147 1
135 . 1 . 1 15 15 LYS HB2 H 1 1.770 0.002 . . . . . . A 15 LYS HB2 . 31147 1
136 . 1 . 1 15 15 LYS HB3 H 1 1.640 0.001 . . . . . . A 15 LYS HB3 . 31147 1
137 . 1 . 1 15 15 LYS HG2 H 1 1.286 0.001 . 2 . . . . A 15 LYS HG2 . 31147 1
138 . 1 . 1 15 15 LYS HG3 H 1 1.286 0.001 . 2 . . . . A 15 LYS HG3 . 31147 1
139 . 1 . 1 15 15 LYS HD2 H 1 1.575 0.002 . 2 . . . . A 15 LYS HD2 . 31147 1
140 . 1 . 1 15 15 LYS HD3 H 1 1.575 0.002 . 2 . . . . A 15 LYS HD3 . 31147 1
141 . 1 . 1 15 15 LYS HE2 H 1 2.902 0.003 . 2 . . . . A 15 LYS HE2 . 31147 1
142 . 1 . 1 15 15 LYS HE3 H 1 2.902 0.003 . 2 . . . . A 15 LYS HE3 . 31147 1
143 . 1 . 1 15 15 LYS HZ1 H 1 7.433 0.002 . 1 . . . . A 15 LYS HZ1 . 31147 1
144 . 1 . 1 15 15 LYS HZ2 H 1 7.433 0.002 . 1 . . . . A 15 LYS HZ2 . 31147 1
145 . 1 . 1 15 15 LYS HZ3 H 1 7.433 0.002 . 1 . . . . A 15 LYS HZ3 . 31147 1
146 . 1 . 1 15 15 LYS CA C 13 55.825 0.000 . . . . . . A 15 LYS CA . 31147 1
147 . 1 . 1 15 15 LYS CB C 13 33.031 0.015 . . . . . . A 15 LYS CB . 31147 1
148 . 1 . 1 15 15 LYS CG C 13 24.591 0.000 . . . . . . A 15 LYS CG . 31147 1
149 . 1 . 1 15 15 LYS CD C 13 29.078 0.000 . . . . . . A 15 LYS CD . 31147 1
150 . 1 . 1 15 15 LYS CE C 13 42.224 0.000 . . . . . . A 15 LYS CE . 31147 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 31147
_Spectral_peak_list.ID 1
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '2D 1H-1H NOESY'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# Number of dimensions 2
#INAME 1 H
#INAME 2 H
#CYANAFORMAT HH
1 8.523 4.006 1 T 3.355e+04 0.00e+00 a 0 H.2 HA2.2
2 8.519 3.937 1 T 5.560e+04 0.00e+00 a 0 H.2 HA3.2
3 8.517 4.261 1 T 4.842e+04 0.00e+00 a 0 H.2 HA.1
4 2.313 4.262 1 T 3.334e+04 0.00e+00 a 0 HG2.1 HA.1
5 1.996 4.262 1 T 3.908e+04 0.00e+00 a 0 HB3.1 HA.1
6 2.437 4.264 1 T -1.006e+04 0.00e+00 a 0 HB2.1 HA.1
7 4.262 2.004 1 T 2.332e+04 0.00e+00 a 0 HA.1 HB3.1
8 4.260 2.313 1 T -5.165e+04 0.00e+00 a 0 HA.1 HG2.1
9 4.260 2.439 1 T 3.150e+04 0.00e+00 a 0 HA.1 HB2.1
10 8.351 4.004 1 T 1.181e+05 0.00e+00 a 0 H.3 HA2.2
11 8.352 3.934 1 T 1.098e+05 0.00e+00 a 0 H.3 HA3.2
12 8.271 3.928 1 T 2.405e+04 0.00e+00 a 0 H.4 HA3.2
13 8.272 4.015 1 T 1.712e+04 0.00e+00 a 0 H.4 HA2.2
14 4.003 3.943 1 T 2.515e+06 0.00e+00 a 0 HA2.2 HA3.2
15 3.935 4.008 1 T 2.527e+06 0.00e+00 a 0 HA3.2 HA2.2
16 8.350 4.814 1 T 5.741e+04 0.00e+00 a 0 H.3 HA.3
17 8.352 3.550 1 T 5.616e+04 0.00e+00 a 0 H.3 HB2.3
18 8.352 2.963 1 T 7.727e+04 0.00e+00 a 0 H.3 HB3.3
19 3.550 2.961 1 T 2.772e+05 0.00e+00 a 0 HB2.3 HB3.3
20 2.964 3.549 1 T 3.944e+05 0.00e+00 a 0 HB3.3 HB2.3
21 3.550 4.814 1 T 4.197e+04 0.00e+00 a 0 HB2.3 HA.3
22 2.961 4.814 1 T 8.668e+04 0.00e+00 a 0 HB3.3 HA.3
23 8.269 3.552 1 T 2.024e+04 0.00e+00 a 0 H.4 HB2.3
24 8.269 2.959 1 T 2.446e+05 0.00e+00 a 0 H.4 HB3.4
25 8.269 3.169 1 T 6.956e+04 0.00e+00 a 0 H.4 HB2.4
26 7.826 3.176 1 T 2.691e+04 0.00e+00 a 0 H.5 HB2.4
27 7.823 2.951 1 T 3.467e+04 0.00e+00 a 0 H.5 HB3.4
28 8.269 4.404 1 T 1.078e+05 0.00e+00 a 0 H.4 HA.4
29 8.269 4.814 1 T 6.323e+04 0.00e+00 a 0 H.4 HA.3
30 3.172 4.404 1 T 1.253e+05 0.00e+00 a 0 HB2.4 HA.4
31 2.957 4.406 1 T 1.034e+05 0.00e+00 a 0 HB3.4 HA.4
32 3.453 4.404 1 T 2.635e+04 0.00e+00 a 0 HB2.9 HA.4
33 3.090 4.404 1 T 2.717e+04 0.00e+00 a 0 HB3.9 HA.4
34 3.453 4.573 1 T 7.422e+04 0.00e+00 a 0 HB2.9 HA.9
35 3.171 3.451 1 T 1.026e+05 0.00e+00 a 0 HB2.4 -
36 2.958 3.453 1 T 7.214e+04 0.00e+00 a 0 HB3.4 -
37 7.820 1.117 1 T 6.966e+04 0.00e+00 a 0 H.5 QG2.5
39 7.824 4.307 1 T 1.195e+05 0.00e+00 a 0 H.5 HA.5
40 7.822 4.398 1 T 7.977e+04 0.00e+00 a 0 H.5 HB.5
41 8.269 7.827 1 T 1.115e+05 0.00e+00 a 0 H.4 H.5
43 8.069 4.402 1 T 3.924e+04 0.00e+00 a 0 H.6 HB.5
44 8.069 4.308 1 T 3.002e+04 0.00e+00 a 0 H.6 HA.5
45 8.072 7.820 1 T 1.697e+05 0.00e+00 a 0 H.6 H.5
46 4.309 4.405 1 T 9.933e+04 0.00e+00 a 0 HA.5 HB.5
47 1.121 4.399 1 T 1.511e+05 0.00e+00 a 0 QG2.5 HB.5
48 1.117 4.308 1 T 1.276e+05 0.00e+00 a 0 QG2.5 HA.5
49 4.399 1.116 1 T -5.359e+04 0.00e+00 a 0 HB.5 QG2.5
50 4.306 1.118 1 T 2.721e+04 0.00e+00 a 0 HA.5 QG2.5
52 8.069 5.056 1 T 5.752e+04 0.00e+00 a 0 H.6 HA.6
53 3.141 5.062 1 T 5.142e+04 0.00e+00 a 0 HB2.6 HA.6
54 2.722 5.062 1 T 5.513e+04 0.00e+00 a 0 HB3.6 HA.6
55 8.069 3.139 1 T 8.255e+04 0.00e+00 a 0 H.6 HB2.6
56 8.067 2.725 1 T 8.221e+04 0.00e+00 a 0 H.6 HB3.6
57 8.066 3.441 1 T 2.527e+04 0.00e+00 a 0 H.10 HB2.9
58 3.057 5.061 1 T 1.849e+04 0.00e+00 a 0 - -
59 3.142 4.815 1 T 3.275e+04 0.00e+00 a 0 HB2.6 HA.3
60 2.727 4.815 1 T 1.634e+04 0.00e+00 a 0 HB3.6 HA.3
61 2.722 3.144 1 T 4.132e+05 0.00e+00 a 0 HB3.6 HB2.6
62 5.053 2.728 1 T 1.912e+04 0.00e+00 a 0 - -
63 5.053 3.136 1 T 2.416e+04 0.00e+00 a 0 HA.6 HB2.6
64 3.910 5.055 1 T 1.937e+05 0.00e+00 a 0 HD2.7 HA.6
65 3.863 5.055 1 T 1.767e+05 0.00e+00 a 0 HD2.7 HA.6
66 1.995 3.915 1 T 2.012e+05 0.00e+00 a 0 HG2.7 HD3.7
67 2.333 3.920 1 T 2.198e+04 0.00e+00 a 0 HB2.7 HD2.7
68 2.330 3.859 1 T 1.557e+04 0.00e+00 a 0 HB2.7 HD2.7
69 1.997 3.859 1 T 1.031e+05 0.00e+00 a 0 HG2.7 HD2.7
70 1.879 3.861 1 T 3.791e+04 0.00e+00 a 0 HB3.7 HD2.7
71 1.882 3.915 1 T 3.548e+04 0.00e+00 a 0 HB3.7 HD2.7
72 1.878 4.238 1 T 7.693e+04 0.00e+00 a 0 HB3.7 HA.7
73 1.994 4.238 1 T 7.256e+04 0.00e+00 a 0 HG2.7 HA.7
74 2.329 4.238 1 T 8.311e+04 0.00e+00 a 0 HB2.7 HA.7
75 3.908 2.314 1 T 1.147e+04 0.00e+00 a 0 HD3.7 HB2.7
76 3.911 1.991 1 T 1.580e+05 0.00e+00 a 0 HD2.7 HG2.7
77 3.854 1.991 1 T 1.080e+05 0.00e+00 a 0 - -
78 3.919 1.880 1 T 2.153e+04 0.00e+00 a 0 HD3.7 HB3.7
79 3.854 1.886 1 T 1.693e+04 0.00e+00 a 0 HD3.7 HB3.7
80 2.329 1.883 1 T 2.505e+05 0.00e+00 a 0 HB2.7 HB3.7
81 1.879 2.330 1 T 3.111e+05 0.00e+00 a 0 HB3.7 HB2.7
82 1.998 2.330 1 T 5.658e+05 0.00e+00 a 0 HG3.7 HB2.7
83 3.918 3.858 1 T 1.847e+06 0.00e+00 a 0 HD3.7 HD2.7
84 3.141 3.915 1 T 2.611e+04 0.00e+00 a 0 HB2.6 HD2.7
85 3.139 3.860 1 T 2.822e+04 0.00e+00 a 0 HB2.6 HD3.7
86 2.723 3.863 1 T 2.277e+04 0.00e+00 a 0 HB3.6 HD2.7
87 2.724 3.918 1 T 2.052e+04 0.00e+00 a 0 HB3.6 HD2.7
88 2.327 1.997 1 T 3.643e+05 0.00e+00 a 0 HB2.7 HG2.7
89 1.883 1.997 1 T 1.531e+06 0.00e+00 a 0 HB3.7 HG2.7
90 1.996 1.880 1 T 1.496e+06 0.00e+00 a 0 HG3.7 HB3.7
91 4.235 1.883 1 T 6.189e+04 0.00e+00 a 0 HA.7 HB3.7
92 4.237 1.998 1 T 1.093e+04 0.00e+00 a 0 HA.7 HG3.7
93 4.234 2.329 1 T 3.611e+04 0.00e+00 a 0 HA.7 HB2.7
94 8.138 2.323 1 T 1.733e+04 0.00e+00 a 0 H.8 HB2.7
95 8.142 1.990 1 T 3.879e+04 0.00e+00 a 0 H.8 HG2.7
96 8.142 4.191 1 T 1.987e+05 0.00e+00 a 0 H.8 HA.8
97 7.290 3.136 1 T -3.381e+04 0.00e+00 a 0 HE.8 HD2.8
98 8.146 3.136 1 T 4.016e+04 0.00e+00 a 0 H.8 HD2.8
99 7.285 1.696 1 T 2.054e+04 0.00e+00 a 0 HE.8 HB3.8
100 8.142 1.554 1 T 9.000e+04 0.00e+00 a 0 H.8 HG3.8
101 8.135 1.692 1 T 9.767e+04 0.00e+00 a 0 H.8 HB3.8
102 8.146 1.827 1 T 4.605e+04 0.00e+00 a 0 H.8 HB2.8
103 7.933 1.547 1 T 1.358e+04 0.00e+00 a 0 H.9 HG2.8
104 7.926 1.692 1 T 2.242e+04 0.00e+00 a 0 H.9 HB3.8
105 7.926 1.823 1 T 1.491e+04 0.00e+00 a 0 H.9 HB2.8
106 8.139 1.898 1 T 3.432e+04 0.00e+00 a 0 H.8 HB3.7
107 7.922 1.898 1 T 9.625e+03 0.00e+00 a 0 H.9 HB3.7
108 4.199 1.550 1 T 2.367e+04 0.00e+00 a 0 HA.8 HG2.8
109 4.195 1.692 1 T 5.397e+04 0.00e+00 a 0 HA.8 HB3.8
110 4.192 1.823 1 T 4.031e+04 0.00e+00 a 0 HA.8 HB2.8
111 3.132 1.830 1 T 2.176e+04 0.00e+00 a 0 HD3.8 HB2.8
112 3.132 1.689 1 T 1.694e+04 0.00e+00 a 0 HD2.8 HB3.8
113 3.132 1.554 1 T 6.470e+04 0.00e+00 a 0 HD2.8 HG3.8
114 1.821 3.131 1 T 3.980e+04 0.00e+00 a 0 HB2.8 HD2.8
115 1.690 3.135 1 T 4.670e+04 0.00e+00 a 0 HB3.8 HD3.8
116 1.545 3.142 1 T 5.073e+04 0.00e+00 a 0 HG2.8 HD3.8
117 1.828 4.194 1 T 8.192e+04 0.00e+00 a 0 HB2.8 HA.8
118 1.692 4.201 1 T 6.513e+04 0.00e+00 a 0 HB3.8 HA.8
119 1.549 4.196 1 T 7.435e+04 0.00e+00 a 0 HG2.8 HA.8
120 1.547 1.828 1 T 6.009e+05 0.00e+00 a 0 - -
121 1.694 1.830 1 T 1.427e+06 0.00e+00 a 0 HB3.8 HB2.8
122 1.826 1.551 1 T 6.094e+05 0.00e+00 a 0 HB2.8 HG2.8
123 1.824 1.692 1 T 1.246e+06 0.00e+00 a 0 HB2.8 HB3.8
124 1.694 1.551 1 T 8.715e+05 0.00e+00 a 0 HB3.8 HG3.8
125 8.141 3.861 1 T 4.433e+04 0.00e+00 a 0 H.8 HD2.7
126 7.927 4.201 1 T 9.117e+04 0.00e+00 a 0 H.9 HA.8
127 7.925 4.575 1 T 1.045e+05 0.00e+00 a 0 H.9 HA.9
128 7.927 3.448 1 T 1.673e+05 0.00e+00 a 0 H.9 HB2.9
129 7.927 3.081 1 T 1.008e+05 0.00e+00 a 0 H.9 HB3.9
130 3.448 3.082 1 T 7.327e+05 0.00e+00 a 0 HB2.9 HB3.9
131 3.080 3.457 1 T 6.316e+05 0.00e+00 a 0 HB3.9 HB2.9
132 3.080 4.575 1 T 3.235e+04 0.00e+00 a 0 HB3.9 HA.9
133 8.067 7.925 1 T 1.719e+05 0.00e+00 a 0 H.10 H.9
134 8.063 4.575 1 T 2.048e+05 0.00e+00 a 0 H.10 HA.9
135 8.070 4.146 1 T 1.004e+05 0.00e+00 a 0 H.10 HA.10
136 8.068 3.027 1 T 2.972e+04 0.00e+00 a 0 H.10 HD3.10
138 8.067 1.434 1 T 5.069e+04 0.00e+00 a 0 H.10 HG2.10
139 8.069 1.238 1 T 9.471e+03 0.00e+00 a 0 H.10 HG3.10
140 8.069 1.712 1 T 1.012e+05 0.00e+00 a 0 H.10 HB2.10
141 7.002 4.145 1 T 7.887e+03 0.00e+00 a 0 HE.10 HA.10
142 4.150 1.713 1 T 1.324e+05 0.00e+00 a 0 HA.10 HB3.10
143 4.144 1.239 1 T 5.522e+03 0.00e+00 a 0 HA.10 HG3.10
144 4.144 1.439 1 T 1.164e+04 0.00e+00 a 0 HA.10 HG2.10
145 1.713 3.028 1 T 5.619e+04 0.00e+00 a 0 HB2.10 HD3.10
146 1.441 3.027 1 T 6.531e+04 0.00e+00 a 0 HG2.10 HD2.10
147 1.238 3.028 1 T 5.720e+04 0.00e+00 a 0 HG3.10 HD3.10
148 1.239 4.146 1 T 1.647e+04 0.00e+00 a 0 HG3.10 HA.10
149 1.442 4.146 1 T 2.813e+04 0.00e+00 a 0 HG2.10 HA.10
150 1.713 4.146 1 T 1.612e+05 0.00e+00 a 0 HB2.10 HA.10
151 3.028 4.149 1 T 1.402e+04 0.00e+00 a 0 HD3.10 HA.10
152 1.239 1.711 1 T 7.604e+04 0.00e+00 a 0 HG3.10 HB2.10
153 1.441 1.712 1 T 4.051e+05 0.00e+00 a 0 HG2.10 HB3.10
154 1.242 1.438 1 T 6.839e+05 0.00e+00 a 0 HG3.10 HG2.10
155 3.029 1.712 1 T 4.090e+04 0.00e+00 a 0 HD3.10 HB2.10
156 3.031 1.441 1 T 3.038e+04 0.00e+00 a 0 HD3.10 HG2.10
157 3.030 1.236 1 T 6.219e+04 0.00e+00 a 0 HD2.10 HG3.10
158 7.609 4.146 1 T 3.099e+04 0.00e+00 a 0 HN.11 HA.10
159 7.610 3.004 1 T 4.592e+04 0.00e+00 a 0 HN.11 HB2.11
160 7.607 4.529 1 T 5.752e+04 0.00e+00 a 0 HN.11 HA.11
161 7.606 2.845 1 T 5.203e+04 0.00e+00 a 0 HN.11 HB3.11
162 7.531 2.997 1 T 1.335e+05 0.00e+00 a 0 HD1.11 HB2.11
163 7.530 2.846 1 T 1.731e+05 0.00e+00 a 0 HD1.11 HB3.11
164 7.528 4.531 1 T 7.294e+04 0.00e+00 a 0 HD1.11 HA.11
165 7.067 4.533 1 T 1.320e+05 0.00e+00 a 0 HH.11 HA.11
166 6.858 4.531 1 T 3.315e+04 0.00e+00 a 0 HG.11 HA.11
167 7.530 7.069 1 T -1.446e+04 0.00e+00 a 0 HD1.11 HH.11
168 2.847 4.531 1 T 1.644e+05 0.00e+00 a 0 HB3.11 HA.11
169 2.999 4.531 1 T 1.386e+05 0.00e+00 a 0 HB2.11 HA.11
170 2.846 3.000 1 T 3.196e+06 0.00e+00 a 0 HB3.11 HB2.11
171 2.998 2.846 1 T 2.948e+06 0.00e+00 a 0 HB2.11 HB3.11
172 7.069 3.007 1 T 1.187e+05 0.00e+00 a 0 HH.11 HB2.11
173 7.073 2.837 1 T 9.569e+04 0.00e+00 a 0 HH.11 HB3.11
174 7.073 6.854 1 T 9.265e+05 0.00e+00 a 0 HH.11 HG.11
175 6.860 2.996 1 T 1.732e+04 0.00e+00 a 0 HG.11 HB2.11
176 6.860 2.852 1 T 1.704e+04 0.00e+00 a 0 HG.11 HB3.11
178 2.997 7.070 1 T 9.993e+04 0.00e+00 a 0 HB2.11 HH.11
179 2.988 7.528 1 T 9.201e+04 0.00e+00 a 0 HB2.11 HD1.11
180 8.034 2.845 1 T 5.899e+04 0.00e+00 a 0 H.12 HB3.11
181 8.034 3.001 1 T 7.291e+04 0.00e+00 a 0 H.12 HB2.11
182 7.530 1.232 1 T 1.825e+04 0.00e+00 a 0 HD1.11 HG3.10
183 7.531 1.434 1 T 2.140e+04 0.00e+00 a 0 HD1.11 HG2.10
184 7.531 1.713 1 T 1.841e+04 0.00e+00 a 0 HD1.11 HB3.10
185 8.039 4.104 1 T 1.246e+05 0.00e+00 a 0 H.12 HA.12
186 8.037 4.532 1 T 2.191e+05 0.00e+00 a 0 H.12 HA.11
187 8.035 2.143 1 T 2.069e+04 0.00e+00 a 0 H.12 HG2.12
188 8.037 2.078 1 T 2.438e+04 0.00e+00 a 0 H.12 HG3.12
189 8.037 1.883 1 T 1.351e+05 0.00e+00 a 0 H.12 HB2.12
190 7.041 4.104 1 T 2.176e+04 0.00e+00 a 0 - -
191 7.268 6.773 1 T 1.607e+06 0.00e+00 a 0 - -
192 4.105 1.878 1 T 1.703e+05 0.00e+00 a 0 HA.12 HB2.12
193 2.135 4.106 1 T 3.802e+04 0.00e+00 a 0 HG2.12 HA.12
194 2.074 4.106 1 T 2.443e+04 0.00e+00 a 0 HG3.12 HA.12
195 1.878 4.104 1 T 2.018e+05 0.00e+00 a 0 HB2.12 HA.12
196 1.876 2.133 1 T 5.912e+05 0.00e+00 a 0 HB2.12 HG2.12
197 1.879 2.075 1 T 6.151e+05 0.00e+00 a 0 HB2.12 HG3.12
198 2.074 1.878 1 T 6.906e+05 0.00e+00 a 0 HG3.12 HB2.12
199 2.135 1.882 1 T 2.861e+05 0.00e+00 a 0 HG2.12 HB3.12
200 8.099 1.880 1 T 4.420e+04 0.00e+00 a 0 H.13 HB3.12
201 6.739 4.103 1 T 1.585e+04 0.00e+00 a 0 - -
202 6.732 4.422 1 T 2.198e+04 0.00e+00 a 0 - -
203 8.099 4.103 1 T 2.252e+05 0.00e+00 a 0 H.13 HA.12
204 7.759 4.262 1 T 3.787e+04 0.00e+00 a 0 - HA.1
205 4.192 4.195 1 T 5.046e+06 0.00e+00 a 0 HA.15 HA.15
206 8.138 1.641 1 T 4.410e+04 0.00e+00 a 0 H.15 HB3.15
207 8.139 1.578 1 T 4.796e+04 0.00e+00 a 0 H.15 HD3.15
208 8.138 1.285 1 T -1.712e+04 0.00e+00 a 0 - -
210 8.104 3.037 1 T 5.279e+04 0.00e+00 a 0 H.14 HB2.14
211 8.100 2.839 1 T 7.627e+04 0.00e+00 a 0 H.14 HB3.14
212 8.136 3.036 1 T 2.307e+04 0.00e+00 a 0 H.15 HB2.14
213 8.136 2.838 1 T 1.896e+04 0.00e+00 a 0 H.15 HB3.14
214 7.923 1.989 1 T 1.128e+04 0.00e+00 a 0 - -
215 8.099 2.924 1 T 1.958e+05 0.00e+00 a 0 H.13 HB2.13
216 2.923 4.551 1 T 1.718e+05 0.00e+00 a 0 HB2.13 HA.13
217 2.811 4.542 1 T 2.916e+04 0.00e+00 a 0 HB3.13 HA.13
218 8.099 2.811 1 T 4.543e+04 0.00e+00 a 0 H.13 HB3.13
219 8.099 4.551 1 T 3.527e+05 0.00e+00 a 0 H.13 HA.13
220 3.038 2.841 1 T 1.097e+06 0.00e+00 a 0 HB2.14 HB3.14
221 3.034 4.543 1 T 6.511e+04 0.00e+00 a 0 HB2.14 HA.14
222 2.839 4.543 1 T 1.159e+05 0.00e+00 a 0 HB3.14 HA.14
223 8.102 4.544 1 T 3.795e+05 0.00e+00 a 0 H.14 HA.14
224 6.741 4.549 1 T 3.813e+04 0.00e+00 a 0 QE.14 HA.14
225 6.739 2.839 1 T 2.063e+04 0.00e+00 a 0 QE.14 HB3.14
226 7.054 3.039 1 T 9.808e+04 0.00e+00 a 0 QD.14 HB2.14
227 7.054 2.839 1 T 1.362e+05 0.00e+00 a 0 QD.14 HB3.14
228 7.053 6.740 1 T 1.126e+06 0.00e+00 a 0 QD.14 QE.14
229 2.925 4.403 1 T 7.548e+04 0.00e+00 a 0 HB2.13 HA.4
230 8.136 4.187 1 T 1.987e+05 0.00e+00 a 0 H.15 HA.15
231 1.769 4.188 1 T 1.818e+04 0.00e+00 a 0 HB2.15 HA.15
232 1.641 4.188 1 T 2.949e+04 0.00e+00 a 0 HB3.15 HA.15
233 1.640 2.903 1 T 2.062e+04 0.00e+00 a 0 HB3.15 HE2.15
234 1.770 2.902 1 T 2.703e+04 0.00e+00 a 0 HB2.15 HE2.15
235 4.186 8.137 1 T 6.277e+04 0.00e+00 a 0 HA.15 -
236 2.902 8.139 1 T 4.033e+04 0.00e+00 a 0 HE2.15 -
237 1.288 1.639 1 T 2.532e+05 0.00e+00 a 0 HG3.15 HB3.15
238 1.287 1.770 1 T 6.634e+03 0.00e+00 a 0 HG2.15 HB2.15
239 2.903 1.639 1 T -9.864e+03 0.00e+00 a 0 HE2.15 HB3.15
240 4.187 1.774 1 T 2.357e+04 0.00e+00 a 0 HA.15 HB2.15
241 4.188 1.641 1 T 4.760e+04 0.00e+00 a 0 HA.15 HB3.15
242 8.145 7.930 1 T 2.012e+05 0.00e+00 a 0 H.8 H.9
243 8.270 8.063 1 T 2.316e+04 0.00e+00 a 0 H.4 H.6
244 1.706 1.221 1 T 6.150e+04 0.00e+00 a 0 HB3.10 HG3.10
245 7.934 7.814 1 T 6.988e+04 0.00e+00 a 0 H.9 H.5
246 8.064 7.608 1 T 8.467e+04 0.00e+00 a 0 H.10 HN.11
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 H . 'not observed' 11.1082 ppm . . . 4.76 . . 31147 1
2 . . H 1 H . 'not observed' 11.1082 ppm . . . 4.76 . . 31147 1
stop_
save_