data_31148
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31148
_Entry.Title
;
Lactam bridge 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. . . 31148
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'STRUCTURAL PROTEIN' . 31148
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31148
spectral_peak_list 1 31148
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 41 31148
'15N chemical shifts' 9 31148
'1H chemical shifts' 93 31148
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 . 31148
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 8W17 'BMRB Entry Tracking System' 31148
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31148
_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. . . . 31148 1
2 A. Agwa A. J. . . 31148 1
3 M. Duorado M. . . . 31148 1
4 D. Hackos D. . . . 31148 1
5 C. Schroeder C. I. . . 31148 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31148
_Assembly.ID 1
_Assembly.Name 'Alpha-conotoxin RgIA analogue'
_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 . . . . . . 31148 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 . . . . . . . . . . . . 31148 1
2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 13 13 SG . . . . . . . . . . . . 31148 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31148
_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
;
EGCCTDPRCRXQCYK
;
_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 1953.998
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details 'Lactam bridge between GLU1 and LYS15'
_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 . GLU . 31148 1
2 . GLY . 31148 1
3 . CYS . 31148 1
4 . CYS . 31148 1
5 . THR . 31148 1
6 . ASP . 31148 1
7 . PRO . 31148 1
8 . ARG . 31148 1
9 . CYS . 31148 1
10 . ARG . 31148 1
11 . IYR . 31148 1
12 . GLN . 31148 1
13 . CYS . 31148 1
14 . TYR . 31148 1
15 . LYS . 31148 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
. GLU 1 1 31148 1
. GLY 2 2 31148 1
. CYS 3 3 31148 1
. CYS 4 4 31148 1
. THR 5 5 31148 1
. ASP 6 6 31148 1
. PRO 7 7 31148 1
. ARG 8 8 31148 1
. CYS 9 9 31148 1
. ARG 10 10 31148 1
. IYR 11 11 31148 1
. GLN 12 12 31148 1
. CYS 13 13 31148 1
. TYR 14 14 31148 1
. LYS 15 15 31148 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 31148
_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 . . . . . . . . . . . . . 31148 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 31148
_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' . . . . . . . . . . . . . . . . 31148 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 31148
_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 31148 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 31148 IYR
N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O SMILES_CANONICAL CACTVS 3.341 31148 IYR
N[CH](Cc1ccc(O)c(I)c1)C(O)=O SMILES CACTVS 3.341 31148 IYR
UQTZMGFTRHFAAM-ZETCQYMHSA-N InChIKey InChI 1.03 31148 IYR
c1cc(c(cc1CC(C(=O)O)N)I)O SMILES 'OpenEye OEToolkits' 1.5.0 31148 IYR
c1cc(c(cc1C[C@@H](C(=O)O)N)I)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31148 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 31148 IYR
3-iodo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 31148 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 . 31148 IYR
CA CA CA CA . C . . S 0 . . . 1 N N . . . . 25.434 . 58.972 . 27.828 . -0.235 0.409 3.406 2 . 31148 IYR
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 25.566 . 58.203 . 29.132 . 0.098 -0.894 2.678 3 . 31148 IYR
CC CC CC CC . C . . N 0 . . . 1 Y N . . . . 25.897 . 56.930 . 28.599 . 0.702 -0.578 1.334 4 . 31148 IYR
CD CD CD CD . C . . N 0 . . . 1 Y N . . . . 26.956 . 56.852 . 27.795 . -0.112 -0.444 0.226 5 . 31148 IYR
CE CE CE CE . C . . N 0 . . . 1 Y N . . . . 27.313 . 55.695 . 27.264 . 0.439 -0.150 -1.006 6 . 31148 IYR
IE IE IE IE . I . . N 0 . . . 1 N N . . . . 28.921 . 55.726 . 26.102 . -0.797 0.059 -2.684 7 . 31148 IYR
CF CF CF CF . C . . N 0 . . . 1 Y N . . . . 26.644 . 54.537 . 27.513 . 1.812 0.000 -1.132 8 . 31148 IYR
OF OF OF OF . O . . N 0 . . . 1 N N . . . . 27.071 . 53.317 . 26.907 . 2.358 0.285 -2.344 9 . 31148 IYR
CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 25.550 . 54.581 . 28.340 . 2.628 -0.139 -0.019 10 . 31148 IYR
CH CH CH CH . C . . N 0 . . . 1 Y N . . . . 25.173 . 55.799 . 28.901 . 2.072 -0.428 1.211 11 . 31148 IYR
C C C C . C . . N 0 . . . 1 N N . . . . 23.999 . 59.412 . 27.730 . -0.839 0.093 4.750 12 . 31148 IYR
O O O O . O . . N 0 . . . 1 N N . . . . 23.424 . 59.426 . 26.634 . -0.127 -0.028 5.719 13 . 31148 IYR
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.400 . 59.745 . 28.757 . -2.168 -0.051 4.871 14 . 31148 IYR
H H H H . H . . N 0 . . . 1 N N . . . . 26.243 . 60.653 . 26.866 . 1.415 1.292 2.683 15 . 31148 IYR
H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 27.300 . 59.859 . 27.901 . 1.618 0.626 4.144 16 . 31148 IYR
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 25.730 . 58.308 . 26.982 . -0.947 0.984 2.814 17 . 31148 IYR
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 26.272 . 58.623 . 29.885 . 0.810 -1.468 3.271 18 . 31148 IYR
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 24.688 . 58.239 . 29.818 . -0.812 -1.476 2.540 19 . 31148 IYR
HD HD HD HD . H . . N 0 . . . 1 N N . . . . 27.544 . 57.756 . 27.566 . -1.181 -0.562 0.325 20 . 31148 IYR
HF HF HF HF . H . . N 0 . . . 1 N N . . . . 26.603 . 52.508 . 27.080 . 2.553 -0.561 -2.768 21 . 31148 IYR
HG HG HG HG . H . . N 0 . . . 1 N N . . . . 24.985 . 53.656 . 28.549 . 3.698 -0.021 -0.114 22 . 31148 IYR
HH HH HH HH . H . . N 0 . . . 1 N N . . . . 24.306 . 55.867 . 29.580 . 2.706 -0.537 2.078 23 . 31148 IYR
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 22.493 . 60.022 . 28.695 . -2.556 -0.254 5.734 24 . 31148 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 . 31148 IYR
2 . SING N H N N 2 . 31148 IYR
3 . SING N H2 N N 3 . 31148 IYR
4 . SING CA CB N N 4 . 31148 IYR
5 . SING CA C N N 5 . 31148 IYR
6 . SING CA HA N N 6 . 31148 IYR
7 . SING CB CC N N 7 . 31148 IYR
8 . SING CB HB2 N N 8 . 31148 IYR
9 . SING CB HB3 N N 9 . 31148 IYR
10 . DOUB CC CD Y N 10 . 31148 IYR
11 . SING CC CH Y N 11 . 31148 IYR
12 . SING CD CE Y N 12 . 31148 IYR
13 . SING CD HD N N 13 . 31148 IYR
14 . SING CE IE N N 14 . 31148 IYR
15 . DOUB CE CF Y N 15 . 31148 IYR
16 . SING CF OF N N 16 . 31148 IYR
17 . SING CF CG Y N 17 . 31148 IYR
18 . SING OF HF N N 18 . 31148 IYR
19 . DOUB CG CH Y N 19 . 31148 IYR
20 . SING CG HG N N 20 . 31148 IYR
21 . SING CH HH N N 21 . 31148 IYR
22 . DOUB C O N N 22 . 31148 IYR
23 . SING C OXT N N 23 . 31148 IYR
24 . SING OXT HXT N N 24 . 31148 IYR
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31148
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1 mg/mL JG054, 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 JG054 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 31148 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 31148
_Sample.ID 2
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1 mg/mL JG054, 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 JG054 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 31148 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 31148
_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 31148 1
pressure 1 . Pa 31148 1
temperature 298 . K 31148 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31148
_Software.ID 1
_Software.Type .
_Software.Name 'CcpNmr Analysis'
_Software.Version 2.5.2
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
CCPN . . 31148 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 31148 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31148
_Software.ID 2
_Software.Type .
_Software.Name CYANA
_Software.Version 3.98.15
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 31148 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31148 2
'structure calculation' . 31148 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31148
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version 3.6.2
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 31148 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 31148 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 31148
_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_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 31148
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 31148
_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 . . . 31148 1
2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 31148 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 31148
_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-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31148 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31148 1
3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31148 1
4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31148 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 31148
_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 . . . . . 31148 1
H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 31148 1
N 15 water protons . . . . ppm 4.78 internal direct 0.251 . . . . . 31148 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 31148
_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-1H NOESY' . . . 31148 1
2 '2D 1H-1H TOCSY' . . . 31148 1
3 '2D 1H-15N HSQC' . . . 31148 1
4 '2D 1H-13C HSQC' . . . 31148 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 GLU HA H 1 4.113 0.003 . . . . . . A 1 GLU HA . 31148 1
2 . 1 . 1 1 1 GLU HB2 H 1 2.106 0.004 . 2 . . . . A 1 GLU HB2 . 31148 1
3 . 1 . 1 1 1 GLU HB3 H 1 2.106 0.004 . 2 . . . . A 1 GLU HB3 . 31148 1
4 . 1 . 1 1 1 GLU HG2 H 1 2.426 0.004 . . . . . . A 1 GLU HG2 . 31148 1
5 . 1 . 1 1 1 GLU HG3 H 1 2.341 0.001 . . . . . . A 1 GLU HG3 . 31148 1
6 . 1 . 1 1 1 GLU CA C 13 57.437 0.000 . . . . . . A 1 GLU CA . 31148 1
7 . 1 . 1 1 1 GLU CB C 13 28.750 0.000 . . . . . . A 1 GLU CB . 31148 1
8 . 1 . 1 1 1 GLU CG C 13 33.438 0.000 . . . . . . A 1 GLU CG . 31148 1
9 . 1 . 1 2 2 GLY H H 1 8.854 0.002 . . . . . . A 2 GLY H . 31148 1
10 . 1 . 1 2 2 GLY HA2 H 1 4.032 0.001 . . . . . . A 2 GLY HA2 . 31148 1
11 . 1 . 1 2 2 GLY HA3 H 1 3.900 0.005 . . . . . . A 2 GLY HA3 . 31148 1
12 . 1 . 1 2 2 GLY CA C 13 46.227 0.000 . . . . . . A 2 GLY CA . 31148 1
13 . 1 . 1 2 2 GLY N N 15 112.052 0.000 . . . . . . A 2 GLY N . 31148 1
14 . 1 . 1 3 3 CYS H H 1 8.385 0.001 . . . . . . A 3 CYS H . 31148 1
15 . 1 . 1 3 3 CYS HA H 1 4.881 0.004 . . . . . . A 3 CYS HA . 31148 1
16 . 1 . 1 3 3 CYS HB2 H 1 3.552 0.002 . . . . . . A 3 CYS HB2 . 31148 1
17 . 1 . 1 3 3 CYS HB3 H 1 3.003 0.004 . . . . . . A 3 CYS HB3 . 31148 1
18 . 1 . 1 3 3 CYS CA C 13 54.707 0.000 . . . . . . A 3 CYS CA . 31148 1
19 . 1 . 1 3 3 CYS CB C 13 38.437 0.012 . . . . . . A 3 CYS CB . 31148 1
20 . 1 . 1 3 3 CYS N N 15 119.606 0.000 . . . . . . A 3 CYS N . 31148 1
21 . 1 . 1 4 4 CYS H H 1 8.117 0.001 . . . . . . A 4 CYS H . 31148 1
22 . 1 . 1 4 4 CYS HA H 1 4.331 0.003 . . . . . . A 4 CYS HA . 31148 1
23 . 1 . 1 4 4 CYS HB2 H 1 3.108 0.001 . . . . . . A 4 CYS HB2 . 31148 1
24 . 1 . 1 4 4 CYS HB3 H 1 3.056 0.001 . . . . . . A 4 CYS HB3 . 31148 1
25 . 1 . 1 4 4 CYS CA C 13 58.967 0.000 . . . . . . A 4 CYS CA . 31148 1
26 . 1 . 1 4 4 CYS CB C 13 41.367 0.002 . . . . . . A 4 CYS CB . 31148 1
27 . 1 . 1 4 4 CYS N N 15 115.992 0.000 . . . . . . A 4 CYS N . 31148 1
28 . 1 . 1 5 5 THR H H 1 8.036 0.001 . . . . . . A 5 THR H . 31148 1
29 . 1 . 1 5 5 THR HA H 1 4.227 0.003 . . . . . . A 5 THR HA . 31148 1
30 . 1 . 1 5 5 THR HB H 1 4.384 0.001 . . . . . . A 5 THR HB . 31148 1
31 . 1 . 1 5 5 THR HG21 H 1 1.096 0.003 . . . . . . A 5 THR HG21 . 31148 1
32 . 1 . 1 5 5 THR HG22 H 1 1.096 0.003 . . . . . . A 5 THR HG22 . 31148 1
33 . 1 . 1 5 5 THR HG23 H 1 1.096 0.003 . . . . . . A 5 THR HG23 . 31148 1
34 . 1 . 1 5 5 THR CA C 13 62.555 0.000 . . . . . . A 5 THR CA . 31148 1
35 . 1 . 1 5 5 THR CB C 13 68.702 0.000 . . . . . . A 5 THR CB . 31148 1
36 . 1 . 1 5 5 THR CG2 C 13 21.766 0.000 . . . . . . A 5 THR CG2 . 31148 1
37 . 1 . 1 6 6 ASP H H 1 8.036 0.003 . . . . . . A 6 ASP H . 31148 1
38 . 1 . 1 6 6 ASP HA H 1 5.016 0.005 . . . . . . A 6 ASP HA . 31148 1
39 . 1 . 1 6 6 ASP HB2 H 1 3.114 0.006 . . . . . . A 6 ASP HB2 . 31148 1
40 . 1 . 1 6 6 ASP HB3 H 1 2.657 0.002 . . . . . . A 6 ASP HB3 . 31148 1
41 . 1 . 1 6 6 ASP CA C 13 50.758 0.000 . . . . . . A 6 ASP CA . 31148 1
42 . 1 . 1 6 6 ASP CB C 13 41.542 0.000 . . . . . . A 6 ASP CB . 31148 1
43 . 1 . 1 7 7 PRO HA H 1 4.235 0.003 . . . . . . A 7 PRO HA . 31148 1
44 . 1 . 1 7 7 PRO HB2 H 1 2.326 0.003 . . . . . . A 7 PRO HB2 . 31148 1
45 . 1 . 1 7 7 PRO HB3 H 1 1.879 0.001 . . . . . . A 7 PRO HB3 . 31148 1
46 . 1 . 1 7 7 PRO HG2 H 1 1.981 0.003 . 2 . . . . A 7 PRO HG2 . 31148 1
47 . 1 . 1 7 7 PRO HG3 H 1 1.981 0.003 . 2 . . . . A 7 PRO HG3 . 31148 1
48 . 1 . 1 7 7 PRO HD2 H 1 3.897 0.014 . . . . . . A 7 PRO HD2 . 31148 1
49 . 1 . 1 7 7 PRO HD3 H 1 3.857 0.006 . . . . . . A 7 PRO HD3 . 31148 1
50 . 1 . 1 7 7 PRO CA C 13 64.652 0.000 . . . . . . A 7 PRO CA . 31148 1
51 . 1 . 1 7 7 PRO CB C 13 32.256 0.020 . . . . . . A 7 PRO CB . 31148 1
52 . 1 . 1 7 7 PRO CG C 13 27.419 0.000 . . . . . . A 7 PRO CG . 31148 1
53 . 1 . 1 7 7 PRO CD C 13 51.084 0.012 . . . . . . A 7 PRO CD . 31148 1
54 . 1 . 1 8 8 ARG H H 1 8.281 0.002 . . . . . . A 8 ARG H . 31148 1
55 . 1 . 1 8 8 ARG HA H 1 4.146 0.002 . . . . . . A 8 ARG HA . 31148 1
56 . 1 . 1 8 8 ARG HB2 H 1 1.839 0.002 . . . . . . A 8 ARG HB2 . 31148 1
57 . 1 . 1 8 8 ARG HB3 H 1 1.689 0.001 . . . . . . A 8 ARG HB3 . 31148 1
58 . 1 . 1 8 8 ARG HG2 H 1 1.550 0.001 . 2 . . . . A 8 ARG HG2 . 31148 1
59 . 1 . 1 8 8 ARG HG3 H 1 1.550 0.001 . 2 . . . . A 8 ARG HG3 . 31148 1
60 . 1 . 1 8 8 ARG HD2 H 1 3.117 0.004 . 2 . . . . A 8 ARG HD2 . 31148 1
61 . 1 . 1 8 8 ARG HD3 H 1 3.117 0.004 . 2 . . . . A 8 ARG HD3 . 31148 1
62 . 1 . 1 8 8 ARG HE H 1 7.322 0.001 . . . . . . A 8 ARG HE . 31148 1
63 . 1 . 1 8 8 ARG CA C 13 56.496 0.000 . . . . . . A 8 ARG CA . 31148 1
64 . 1 . 1 8 8 ARG CB C 13 29.894 0.011 . . . . . . A 8 ARG CB . 31148 1
65 . 1 . 1 8 8 ARG CG C 13 27.206 0.000 . . . . . . A 8 ARG CG . 31148 1
66 . 1 . 1 8 8 ARG CD C 13 42.763 0.000 . . . . . . A 8 ARG CD . 31148 1
67 . 1 . 1 9 9 CYS H H 1 7.848 0.001 . . . . . . A 9 CYS H . 31148 1
68 . 1 . 1 9 9 CYS HA H 1 4.575 0.002 . . . . . . A 9 CYS HA . 31148 1
69 . 1 . 1 9 9 CYS HB2 H 1 3.415 0.007 . . . . . . A 9 CYS HB2 . 31148 1
70 . 1 . 1 9 9 CYS HB3 H 1 2.951 0.002 . . . . . . A 9 CYS HB3 . 31148 1
71 . 1 . 1 9 9 CYS CA C 13 56.421 0.000 . . . . . . A 9 CYS CA . 31148 1
72 . 1 . 1 9 9 CYS CB C 13 40.496 0.000 . . . . . . A 9 CYS CB . 31148 1
73 . 1 . 1 9 9 CYS N N 15 118.040 0.000 . . . . . . A 9 CYS N . 31148 1
74 . 1 . 1 10 10 ARG H H 1 8.004 0.002 . . . . . . A 10 ARG H . 31148 1
75 . 1 . 1 10 10 ARG HA H 1 4.108 0.002 . . . . . . A 10 ARG HA . 31148 1
76 . 1 . 1 10 10 ARG HB2 H 1 1.708 0.003 . 2 . . . . A 10 ARG HB2 . 31148 1
77 . 1 . 1 10 10 ARG HB3 H 1 1.708 0.003 . 2 . . . . A 10 ARG HB3 . 31148 1
78 . 1 . 1 10 10 ARG HG2 H 1 1.446 0.004 . . . . . . A 10 ARG HG2 . 31148 1
79 . 1 . 1 10 10 ARG HG3 H 1 1.415 0.029 . . . . . . A 10 ARG HG3 . 31148 1
80 . 1 . 1 10 10 ARG HD2 H 1 3.062 0.003 . 2 . . . . A 10 ARG HD2 . 31148 1
81 . 1 . 1 10 10 ARG HD3 H 1 3.062 0.003 . 2 . . . . A 10 ARG HD3 . 31148 1
82 . 1 . 1 10 10 ARG HE H 1 7.030 0.004 . . . . . . A 10 ARG HE . 31148 1
83 . 1 . 1 10 10 ARG CA C 13 57.013 0.000 . . . . . . A 10 ARG CA . 31148 1
84 . 1 . 1 10 10 ARG CB C 13 29.632 0.000 . . . . . . A 10 ARG CB . 31148 1
85 . 1 . 1 10 10 ARG CG C 13 26.766 0.001 . . . . . . A 10 ARG CG . 31148 1
86 . 1 . 1 10 10 ARG CD C 13 43.082 0.000 . . . . . . A 10 ARG CD . 31148 1
87 . 1 . 1 10 10 ARG N N 15 118.926 0.000 . . . . . . A 10 ARG N . 31148 1
88 . 1 . 1 11 11 IYR H H 1 7.519 0.017 . . . . . . A 11 IYR H . 31148 1
89 . 1 . 1 11 11 IYR CA C 13 57.130 0.000 . . . . . . A 11 IYR CA . 31148 1
90 . 1 . 1 11 11 IYR CB C 13 38.382 0.000 . . . . . . A 11 IYR CB . 31148 1
91 . 1 . 1 11 11 IYR HA H 1 4.574 0.000 . . . . . . A 11 IYR HA . 31148 1
92 . 1 . 1 11 11 IYR HB2 H 1 2.953 0.004 . 2 . . . . A 11 IYR HB2 . 31148 1
93 . 1 . 1 11 11 IYR HB3 H 1 2.953 0.004 . 2 . . . . A 11 IYR HB3 . 31148 1
94 . 1 . 1 11 11 IYR HD H 1 7.016 0.002 . . . . . . A 11 IYR HD . 31148 1
95 . 1 . 1 11 11 IYR HG H 1 6.837 0.001 . . . . . . A 11 IYR HG . 31148 1
96 . 1 . 1 11 11 IYR HH H 1 7.531 0.013 . . . . . . A 11 IYR HH . 31148 1
97 . 1 . 1 12 12 GLN H H 1 8.011 0.002 . . . . . . A 12 GLN H . 31148 1
98 . 1 . 1 12 12 GLN HA H 1 4.190 0.003 . . . . . . A 12 GLN HA . 31148 1
99 . 1 . 1 12 12 GLN HB2 H 1 1.879 0.002 . 2 . . . . A 12 GLN HB2 . 31148 1
100 . 1 . 1 12 12 GLN HB3 H 1 1.879 0.002 . 2 . . . . A 12 GLN HB3 . 31148 1
101 . 1 . 1 12 12 GLN HG2 H 1 2.148 0.001 . . . . . . A 12 GLN HG2 . 31148 1
102 . 1 . 1 12 12 GLN HG3 H 1 2.076 0.001 . . . . . . A 12 GLN HG3 . 31148 1
103 . 1 . 1 12 12 GLN CA C 13 55.619 0.000 . . . . . . A 12 GLN CA . 31148 1
104 . 1 . 1 12 12 GLN CB C 13 28.784 0.000 . . . . . . A 12 GLN CB . 31148 1
105 . 1 . 1 12 12 GLN CG C 13 33.988 0.000 . . . . . . A 12 GLN CG . 31148 1
106 . 1 . 1 12 12 GLN N N 15 118.692 0.000 . . . . . . A 12 GLN N . 31148 1
107 . 1 . 1 13 13 CYS H H 1 8.152 0.002 . . . . . . A 13 CYS H . 31148 1
108 . 1 . 1 13 13 CYS HA H 1 4.572 0.002 . . . . . . A 13 CYS HA . 31148 1
109 . 1 . 1 13 13 CYS HB2 H 1 3.058 0.001 . . . . . . A 13 CYS HB2 . 31148 1
110 . 1 . 1 13 13 CYS HB3 H 1 3.001 0.002 . . . . . . A 13 CYS HB3 . 31148 1
111 . 1 . 1 13 13 CYS CA C 13 55.069 0.000 . . . . . . A 13 CYS CA . 31148 1
112 . 1 . 1 13 13 CYS CB C 13 38.019 0.012 . . . . . . A 13 CYS CB . 31148 1
113 . 1 . 1 13 13 CYS N N 15 123.548 0.000 . . . . . . A 13 CYS N . 31148 1
114 . 1 . 1 14 14 TYR H H 1 8.109 0.002 . . . . . . A 14 TYR H . 31148 1
115 . 1 . 1 14 14 TYR HA H 1 4.592 0.004 . . . . . . A 14 TYR HA . 31148 1
116 . 1 . 1 14 14 TYR HB2 H 1 3.013 0.003 . . . . . . A 14 TYR HB2 . 31148 1
117 . 1 . 1 14 14 TYR HB3 H 1 2.832 0.002 . . . . . . A 14 TYR HB3 . 31148 1
118 . 1 . 1 14 14 TYR HD1 H 1 7.036 0.000 . 3 . . . . A 14 TYR HD1 . 31148 1
119 . 1 . 1 14 14 TYR HD2 H 1 7.036 0.000 . 3 . . . . A 14 TYR HD2 . 31148 1
120 . 1 . 1 14 14 TYR HE1 H 1 6.727 0.000 . 3 . . . . A 14 TYR HE1 . 31148 1
121 . 1 . 1 14 14 TYR HE2 H 1 6.727 0.000 . 3 . . . . A 14 TYR HE2 . 31148 1
122 . 1 . 1 14 14 TYR CA C 13 57.135 0.000 . . . . . . A 14 TYR CA . 31148 1
123 . 1 . 1 14 14 TYR CB C 13 38.199 0.041 . . . . . . A 14 TYR CB . 31148 1
124 . 1 . 1 14 14 TYR N N 15 120.420 0.000 . . . . . . A 14 TYR N . 31148 1
125 . 1 . 1 15 15 LYS H H 1 7.948 0.002 . . . . . . A 15 LYS H . 31148 1
126 . 1 . 1 15 15 LYS HA H 1 4.284 0.001 . . . . . . A 15 LYS HA . 31148 1
127 . 1 . 1 15 15 LYS HB2 H 1 1.782 0.003 . . . . . . A 15 LYS HB2 . 31148 1
128 . 1 . 1 15 15 LYS HB3 H 1 1.612 0.004 . . . . . . A 15 LYS HB3 . 31148 1
129 . 1 . 1 15 15 LYS HG2 H 1 1.202 0.002 . 2 . . . . A 15 LYS HG2 . 31148 1
130 . 1 . 1 15 15 LYS HG3 H 1 1.202 0.002 . 2 . . . . A 15 LYS HG3 . 31148 1
131 . 1 . 1 15 15 LYS HD2 H 1 1.384 0.002 . 2 . . . . A 15 LYS HD2 . 31148 1
132 . 1 . 1 15 15 LYS HD3 H 1 1.384 0.002 . 2 . . . . A 15 LYS HD3 . 31148 1
133 . 1 . 1 15 15 LYS HE2 H 1 3.103 0.002 . . . . . . A 15 LYS HE2 . 31148 1
134 . 1 . 1 15 15 LYS HE3 H 1 3.015 0.002 . . . . . . A 15 LYS HE3 . 31148 1
135 . 1 . 1 15 15 LYS HZ1 H 1 7.881 0.003 . 1 . . . . A 15 LYS HZ1 . 31148 1
136 . 1 . 1 15 15 LYS HZ2 H 1 7.881 0.003 . 1 . . . . A 15 LYS HZ2 . 31148 1
137 . 1 . 1 15 15 LYS HZ3 H 1 7.881 0.003 . 1 . . . . A 15 LYS HZ3 . 31148 1
138 . 1 . 1 15 15 LYS CA C 13 55.459 0.000 . . . . . . A 15 LYS CA . 31148 1
139 . 1 . 1 15 15 LYS CB C 13 33.188 0.000 . . . . . . A 15 LYS CB . 31148 1
140 . 1 . 1 15 15 LYS CG C 13 24.951 0.000 . . . . . . A 15 LYS CG . 31148 1
141 . 1 . 1 15 15 LYS CD C 13 29.927 0.000 . . . . . . A 15 LYS CD . 31148 1
142 . 1 . 1 15 15 LYS CE C 13 42.189 0.000 . . . . . . A 15 LYS CE . 31148 1
143 . 1 . 1 15 15 LYS N N 15 123.179 0.000 . . . . . . A 15 LYS N . 31148 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 31148
_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 1
_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 8.036 5.011 1 T 1.212e+06 0.00e+00 a 0 H.6 HA.6
2 8.038 3.113 1 T 3.096e+06 0.00e+00 a 0 H.6 HB2.6
3 8.037 2.656 1 T 1.990e+06 0.00e+00 a 0 H.6 HB3.6
4 3.117 5.012 1 T 1.918e+06 0.00e+00 a 0 HB2.6 HA.6
5 2.665 5.022 1 T 1.133e+06 0.00e+00 a 0 HB3.6 HA.6
8 4.384 1.099 1 T 7.560e+05 0.00e+00 a 0 HB.5 QG2.5
9 4.223 1.099 1 T 1.592e+06 0.00e+00 a 0 HA.5 QG2.5
10 1.095 4.233 1 T 4.358e+06 0.00e+00 a 0 QG2.5 HA.5
11 1.095 4.384 1 T 6.803e+06 0.00e+00 a 0 QG2.5 HB.5
12 4.227 4.382 1 T 1.913e+06 0.00e+00 a 0 HA.5 HB.5
13 4.384 4.227 1 T 3.428e+06 0.00e+00 a 0 HB.5 HA.5
14 8.037 4.225 1 T 2.368e+06 0.00e+00 a 0 H.5 HA.5
15 8.036 4.385 1 T 1.062e+06 0.00e+00 a 0 H.5 HB.5
16 8.035 1.095 1 T 1.771e+06 0.00e+00 a 0 H.5 QG2.5
17 8.036 4.332 1 T 2.464e+06 0.00e+00 a 0 H.5 HA.4
18 8.117 4.330 1 T 2.499e+06 0.00e+00 a 0 H.4 HA.4
19 8.118 3.108 1 T 3.677e+06 0.00e+00 a 0 H.4 HB2.4
20 8.118 3.055 1 T 6.435e+06 0.00e+00 a 0 H.4 HB3.4
21 3.109 4.329 1 T 3.869e+06 0.00e+00 a 0 HB2.4 HA.4
22 3.056 4.330 1 T 4.221e+06 0.00e+00 a 0 - -
23 8.384 3.005 1 T 1.561e+06 0.00e+00 a 0 H.3 HB3.3
24 8.385 3.553 1 T 1.096e+06 0.00e+00 a 0 H.3 HB2.3
25 8.383 4.879 1 T 1.794e+06 0.00e+00 a 0 H.3 HA.3
26 8.117 4.878 1 T 2.599e+06 0.00e+00 a 0 H.4 HA.3
27 8.384 4.032 1 T 5.839e+06 0.00e+00 a 0 H.3 HA2.2
28 8.385 3.905 1 T 2.479e+06 0.00e+00 a 0 H.3 HA3.2
29 8.857 3.903 1 T 4.504e+06 0.00e+00 a 0 H.2 HA3.2
30 8.858 4.030 1 T 2.976e+06 0.00e+00 a 0 H.2 HA2.2
31 8.277 4.146 1 T 3.363e+06 0.00e+00 a 0 H.8 HA.8
32 7.848 4.144 1 T 1.788e+06 0.00e+00 a 0 H.9 HA.8
33 7.847 4.575 1 T 2.568e+06 0.00e+00 a 0 H.9 HA.9
34 7.848 3.415 1 T 5.067e+06 0.00e+00 a 0 H.9 HB2.9
35 7.848 2.952 1 T 3.560e+06 0.00e+00 a 0 H.9 HB3.9
36 8.280 3.116 1 T 8.561e+05 0.00e+00 a 0 H.8 HD2.8
37 8.282 1.840 1 T 1.622e+06 0.00e+00 a 0 H.8 HB2.8
38 8.284 1.688 1 T 3.513e+06 0.00e+00 a 0 H.8 HB3.8
39 8.280 1.551 1 T 3.646e+06 0.00e+00 a 0 H.8 HG2.8
40 7.323 1.549 1 T 6.309e+05 0.00e+00 a 0 HE.8 HG3.8
41 7.322 1.688 1 T 1.174e+06 0.00e+00 a 0 HE.8 HB3.8
42 7.321 3.121 1 T 1.066e+06 0.00e+00 a 0 HE.8 HD3.8
43 4.148 1.548 1 T 1.781e+06 0.00e+00 a 0 HA.8 HG3.8
44 4.146 1.690 1 T 1.573e+05 0.00e+00 a 0 HA.8 HB3.8
45 4.142 1.842 1 T 3.141e+06 0.00e+00 a 0 HA.8 HB2.8
46 8.007 4.573 1 T 8.344e+06 0.00e+00 a 0 H.10 HA.9
47 8.011 4.191 1 T 1.852e+06 0.00e+00 a 0 H.12 HA.12
48 8.012 2.148 1 T 6.678e+05 0.00e+00 a 0 H.12 HG2.12
49 8.012 2.076 1 T 6.927e+05 0.00e+00 a 0 H.12 HG3.12
50 8.010 1.876 1 T 3.158e+06 0.00e+00 a 0 H.12 HB3.12
51 2.149 4.192 1 T 7.667e+05 0.00e+00 a 0 HG2.12 HA.12
52 2.076 4.192 1 T 8.108e+05 0.00e+00 a 0 HG3.12 HA.12
53 1.881 4.188 1 T 3.386e+06 0.00e+00 a 0 HB2.12 HA.12
54 4.191 2.151 1 T 6.159e+05 0.00e+00 a 0 - -
55 4.188 2.079 1 T 5.670e+05 0.00e+00 a 0 - -
56 4.188 1.884 1 T 2.229e+06 0.00e+00 a 0 - -
57 8.152 4.183 1 T 5.301e+06 0.00e+00 a 0 H.13 HA.12
58 8.153 4.569 1 T 1.993e+06 0.00e+00 a 0 H.13 HA.13
59 8.153 3.057 1 T 2.438e+06 0.00e+00 a 0 H.13 HB2.13
60 8.152 3.003 1 T 2.946e+06 0.00e+00 a 0 H.13 HB3.13
61 7.948 4.282 1 T 1.102e+06 0.00e+00 a 0 H.15 HA.15
62 7.946 4.603 1 T 6.347e+06 0.00e+00 a 0 H.15 HA.14
63 8.108 4.591 1 T 6.031e+06 0.00e+00 a 0 H.14 HA.14
64 8.003 4.109 1 T 1.917e+06 0.00e+00 a 0 H.10 HA.10
65 7.026 3.058 1 T 2.139e+06 0.00e+00 a 0 HE.10 HD3.10
66 8.002 3.066 1 T 7.584e+05 0.00e+00 a 0 H.10 HD2.10
67 8.004 1.705 1 T 3.148e+06 0.00e+00 a 0 H.10 HB2.10
68 8.003 1.451 1 T 7.740e+05 0.00e+00 a 0 H.10 HG3.10
69 8.002 1.393 1 T 5.794e+05 0.00e+00 a 0 H.10 HG3.10
70 7.028 1.713 1 T 8.287e+05 0.00e+00 a 0 HE.10 HB3.10
71 7.028 1.450 1 T 3.189e+05 0.00e+00 a 0 HE.10 HG2.10
72 7.026 1.389 1 T 5.466e+05 0.00e+00 a 0 HE.10 HG3.10
73 8.007 7.506 1 T 1.996e+06 0.00e+00 a 0 H.10 HN.11
75 7.503 4.107 1 T 1.070e+06 0.00e+00 a 0 HN.11 HA.10
76 7.503 4.575 1 T 1.791e+06 0.00e+00 a 0 HD2.11 HA.11
76 7.503 4.575 1 T 1.791e+06 0.00e+00 a 0 HN.11 HA.11
77 7.508 2.954 1 T 1.790e+06 0.00e+00 a 0 HD2.11 HB3.11
77 7.508 2.954 1 T 1.790e+06 0.00e+00 a 0 HN.11 HB3.11
78 7.949 3.102 1 T 3.912e+05 0.00e+00 a 0 H.15 HE2.15
79 7.947 3.015 1 T 1.106e+06 0.00e+00 a 0 H.15 HE3.15
80 7.885 3.015 1 T 1.451e+06 0.00e+00 a 0 HZ1.15 HE3.15
81 7.881 3.104 1 T 1.574e+06 0.00e+00 a 0 HZ1.15 HE2.15
82 7.949 1.780 1 T 7.941e+05 0.00e+00 a 0 H.15 HB2.15
83 7.947 1.610 1 T 2.141e+06 0.00e+00 a 0 H.15 HB3.15
84 7.953 1.383 1 T 3.297e+05 0.00e+00 a 0 H.15 HD3.15
85 7.884 1.387 1 T 1.799e+06 0.00e+00 a 0 HZ1.15 HD3.15
86 7.884 1.205 1 T 6.695e+05 0.00e+00 a 0 HZ1.15 HG3.15
87 7.947 1.199 1 T 1.640e+06 0.00e+00 a 0 H.15 HG2.15
88 8.110 3.015 1 T 5.216e+06 0.00e+00 a 0 H.14 HB2.14
89 8.109 2.832 1 T 3.062e+06 0.00e+00 a 0 H.14 HB3.14
90 8.853 2.102 1 T 2.221e+06 0.00e+00 a 0 H.2 HB2.1
91 8.853 2.340 1 T 4.779e+05 0.00e+00 a 0 H.2 HG3.1
92 8.857 2.421 1 T 3.878e+05 0.00e+00 a 0 H.2 HG2.1
93 7.883 2.426 1 T 3.541e+06 0.00e+00 a 0 HZ1.15 HG2.1
94 7.883 2.341 1 T 2.521e+06 0.00e+00 a 0 HZ1.15 HG3.1
95 7.884 2.100 1 T 5.230e+05 0.00e+00 a 0 HZ1.15 HB3.1
96 4.112 2.105 1 T 4.126e+06 0.00e+00 a 0 HA.1 HB3.1
97 4.114 2.340 1 T 1.536e+05 0.00e+00 a 0 HA.1 HG3.1
98 4.110 2.426 1 T 5.494e+05 0.00e+00 a 0 HA.1 HG2.1
99 2.433 4.110 1 T 2.480e+05 0.00e+00 a 0 HG2.1 HA.1
100 2.342 4.114 1 T 5.446e+05 0.00e+00 a 0 HG3.1 HA.1
101 2.101 4.114 1 T 4.453e+06 0.00e+00 a 0 HB3.1 HA.1
102 4.115 3.057 1 T 6.642e+05 0.00e+00 a 0 - -
103 4.239 4.244 1 T 1.319e+08 0.00e+00 a 0 - -
104 3.902 4.234 1 T 5.659e+04 0.00e+00 a 0 HD2.7 HA.7
105 3.843 4.237 1 T -3.820e+05 0.00e+00 a 0 HD3.7 HA.7
106 3.898 5.013 1 T 7.431e+06 0.00e+00 a 0 HD2.7 HA.6
107 3.862 5.013 1 T 6.971e+06 0.00e+00 a 0 HD3.7 HA.6
108 8.851 4.115 1 T 6.338e+06 0.00e+00 a 0 H.2 HA.1
109 8.029 4.882 1 T 5.548e+05 0.00e+00 a 0 H.6 HA.3
110 8.117 4.032 1 T 7.697e+05 0.00e+00 a 0 H.4 HA2.2
111 8.116 3.902 1 T 4.689e+05 0.00e+00 a 0 H.4 HA3.2
112 8.853 8.383 1 T 2.901e+05 0.00e+00 a 0 H.2 H.3
113 8.117 3.553 1 T 3.339e+05 0.00e+00 a 0 H.4 HB2.3
114 3.554 3.007 1 T 1.090e+07 0.00e+00 a 0 HB2.3 HB3.3
115 3.006 3.553 1 T 1.393e+07 0.00e+00 a 0 HB3.3 HB2.3
116 3.549 4.888 1 T 1.469e+06 0.00e+00 a 0 HB2.3 HA.3
117 2.996 4.881 1 T 2.319e+06 0.00e+00 a 0 HB3.3 HA.3
118 8.385 8.117 1 T 1.694e+06 0.00e+00 a 0 H.3 H.4
119 7.847 4.336 1 T 3.489e+05 0.00e+00 a 0 H.9 HA.4
120 7.848 3.109 1 T 1.393e+06 0.00e+00 a 0 H.9 HB2.6
121 4.331 3.115 1 T 1.348e+06 0.00e+00 a 0 - -
122 4.331 3.060 1 T 1.294e+06 0.00e+00 a 0 - -
123 3.432 4.335 1 T 3.629e+05 0.00e+00 a 0 HB2.9 HA.4
124 3.399 4.335 1 T 3.305e+05 0.00e+00 a 0 HB2.9 HA.4
125 1.094 3.107 1 T 7.694e+05 0.00e+00 a 0 QG2.5 HB2.6
126 1.093 3.058 1 T 6.320e+05 0.00e+00 a 0 QG2.5 -
127 8.282 4.231 1 T 1.850e+06 0.00e+00 a 0 H.8 HA.7
128 8.037 3.890 1 T 3.345e+05 0.00e+00 a 0 H.5 HA3.2
129 8.116 1.094 1 T 2.782e+05 0.00e+00 a 0 H.4 QG2.5
130 7.438 1.091 1 T 6.276e+05 0.00e+00 a 0 - QG2.5
131 7.214 1.091 1 T 4.731e+05 0.00e+00 a 0 - QG2.5
132 3.107 1.095 1 T 7.105e+05 0.00e+00 a 0 HB2.6 QG2.5
133 3.065 1.090 1 T 7.084e+05 0.00e+00 a 0 - QG2.5
134 1.104 2.318 1 T 2.839e+05 0.00e+00 a 0 QG2.5 HB2.7
135 1.101 2.105 1 T 2.702e+05 0.00e+00 a 0 QG2.5 -
136 3.061 4.229 1 T 4.614e+05 0.00e+00 a 0 - HA.7
137 8.280 5.012 1 T 4.218e+05 0.00e+00 a 0 H.8 HA.6
138 8.282 2.659 1 T 3.784e+05 0.00e+00 a 0 H.8 HB3.6
139 7.849 2.657 1 T 3.640e+05 0.00e+00 a 0 H.9 HB3.6
140 5.022 2.658 1 T 4.547e+05 0.00e+00 a 0 HA.6 HB3.6
141 5.022 3.117 1 T 7.652e+05 0.00e+00 a 0 HA.6 HB2.6
142 1.983 5.008 1 T 4.083e+05 0.00e+00 a 0 HG2.7 HA.6
144 2.656 4.880 1 T 3.275e+05 0.00e+00 a 0 HB3.6 HA.3
145 3.110 4.876 1 T 6.956e+05 0.00e+00 a 0 HB2.6 HA.3
146 2.656 3.863 1 T 3.173e+05 0.00e+00 a 0 HB3.6 HD3.7
147 3.107 3.865 1 T 6.940e+05 0.00e+00 a 0 HB2.6 HD3.7
148 3.115 3.412 1 T 1.562e+06 0.00e+00 a 0 - -
149 3.114 3.552 1 T 9.545e+05 0.00e+00 a 0 - -
150 2.656 3.552 1 T 5.676e+05 0.00e+00 a 0 HB3.6 HB2.3
151 2.656 3.417 1 T 5.699e+05 0.00e+00 a 0 HB3.6 HB2.9
152 2.655 3.116 1 T 1.006e+07 0.00e+00 a 0 HB3.6 HB2.6
153 3.112 2.656 1 T 1.314e+07 0.00e+00 a 0 HB2.6 HB3.6
154 2.328 3.858 1 T 5.109e+05 0.00e+00 a 0 HB2.7 HD3.7
155 2.328 3.905 1 T 6.496e+05 0.00e+00 a 0 HB2.7 HD2.7
156 1.978 3.860 1 T 4.693e+06 0.00e+00 a 0 HG2.7 HD3.7
157 1.978 3.904 1 T 4.309e+06 0.00e+00 a 0 HG2.7 HD2.7
158 1.879 3.858 1 T 1.187e+06 0.00e+00 a 0 HB3.7 HD3.7
159 1.878 3.904 1 T 8.713e+05 0.00e+00 a 0 HB3.7 HD2.7
160 2.324 4.239 1 T 4.254e+06 0.00e+00 a 0 HB2.7 HA.7
161 1.980 4.238 1 T 1.914e+06 0.00e+00 a 0 HG2.7 HA.7
162 1.879 4.234 1 T 8.995e+05 0.00e+00 a 0 HB3.7 HA.7
163 1.708 4.233 1 T 5.320e+05 0.00e+00 a 0 - HA.7
165 1.986 2.328 1 T 4.454e+06 0.00e+00 a 0 HG2.7 HB2.7
166 1.878 2.328 1 T 1.235e+07 0.00e+00 a 0 HB3.7 HB2.7
167 5.019 3.901 1 T 1.266e+06 0.00e+00 a 0 HA.6 HD2.7
168 5.016 3.861 1 T 1.122e+06 0.00e+00 a 0 HA.6 HD3.7
169 8.279 3.905 1 T 6.577e+05 0.00e+00 a 0 H.8 HD2.7
170 8.281 3.859 1 T 1.481e+06 0.00e+00 a 0 H.8 HD3.7
171 8.282 2.322 1 T 3.037e+05 0.00e+00 a 0 H.8 HB2.7
172 8.282 1.982 1 T 9.804e+05 0.00e+00 a 0 H.8 HG3.7
173 8.279 1.880 1 T 1.429e+06 0.00e+00 a 0 H.8 HB3.7
174 7.537 1.879 1 T 2.045e+05 0.00e+00 a 0 HD2.11 HB2.12
175 7.038 1.880 1 T 3.268e+05 0.00e+00 a 0 HE.10 HB2.12
176 7.032 4.238 1 T 4.765e+05 0.00e+00 a 0 - -
177 7.847 4.232 1 T 7.733e+05 0.00e+00 a 0 H.9 HA.7
178 8.281 8.069 1 T 3.664e+05 0.00e+00 a 0 - -
179 8.282 7.847 1 T 4.123e+06 0.00e+00 a 0 H.8 H.9
180 7.849 1.550 1 T 4.787e+05 0.00e+00 a 0 H.9 HG2.8
181 7.849 1.692 1 T 9.542e+05 0.00e+00 a 0 H.9 HB3.8
182 7.847 1.838 1 T 4.808e+05 0.00e+00 a 0 H.9 HB2.8
183 1.688 4.147 1 T 1.646e+06 0.00e+00 a 0 HB3.8 HA.8
184 1.548 4.148 1 T 2.559e+06 0.00e+00 a 0 HG2.8 HA.8
185 1.839 4.147 1 T 3.444e+06 0.00e+00 a 0 HB2.8 HA.8
186 1.839 3.119 1 T 8.153e+05 0.00e+00 a 0 HB2.8 HD2.8
187 1.688 3.114 1 T 1.132e+06 0.00e+00 a 0 HB3.8 HD3.8
188 1.552 3.111 1 T 5.025e+06 0.00e+00 a 0 HG3.8 HD3.8
189 1.688 1.841 1 T 3.248e+07 0.00e+00 a 0 HB3.8 HB2.8
190 1.550 1.841 1 T 1.182e+07 0.00e+00 a 0 HG3.8 HB2.8
191 3.114 1.550 1 T 3.750e+06 0.00e+00 a 0 HD3.8 HG3.8
192 3.117 1.687 1 T 1.073e+06 0.00e+00 a 0 HD3.8 HB3.8
193 3.117 1.838 1 T 9.861e+05 0.00e+00 a 0 HD2.8 HB2.8
194 7.537 4.573 1 T 2.304e+06 0.00e+00 a 0 HD2.11 HA.11
194 7.537 4.573 1 T 2.304e+06 0.00e+00 a 0 HN.11 HA.11
195 8.007 3.413 1 T 4.591e+05 0.00e+00 a 0 H.10 HB2.9
196 8.010 2.953 1 T 2.468e+06 0.00e+00 a 0 H.12 HB3.11
197 7.537 2.961 1 T 5.308e+06 0.00e+00 a 0 HD2.11 HB2.11
198 3.411 4.578 1 T 2.688e+06 0.00e+00 a 0 HB2.9 HA.9
199 2.951 4.576 1 T 6.660e+06 0.00e+00 a 0 HB3.9 HA.9
200 2.954 3.411 1 T 1.537e+07 0.00e+00 a 0 HB3.9 HB2.9
201 3.421 2.948 1 T 1.756e+07 0.00e+00 a 0 HB2.9 HB3.9
202 7.016 2.948 1 T 4.184e+06 0.00e+00 a 0 HD1.11 HB2.11
204 7.533 4.109 1 T 5.460e+05 0.00e+00 a 0 HD2.11 HA.10
205 7.503 1.706 1 T 7.027e+05 0.00e+00 a 0 HN.11 HB2.10
206 7.538 7.017 1 T 4.460e+05 0.00e+00 a 0 HN.11 HD1.11
206 7.538 7.017 1 T 4.460e+05 0.00e+00 a 0 HD2.11 HD1.11
207 7.539 6.838 1 T -8.081e+04 0.00e+00 a 0 HN.11 HE2.11
207 7.539 6.838 1 T -8.081e+04 0.00e+00 a 0 HD2.11 HE2.11
208 7.015 6.836 1 T 2.935e+07 0.00e+00 a 0 HD1.11 HE2.11
209 7.538 2.077 1 T 8.571e+04 0.00e+00 a 0 HD2.11 HG3.12
210 7.036 2.147 1 T 1.890e+05 0.00e+00 a 0 HE.10 HG2.12
211 7.538 4.191 1 T 3.132e+05 0.00e+00 a 0 HD2.11 HA.12
212 7.036 4.193 1 T 4.225e+05 0.00e+00 a 0 - -
214 7.539 1.704 1 T 6.046e+05 0.00e+00 a 0 HD2.11 HB2.10
215 7.536 1.444 1 T 3.424e+05 0.00e+00 a 0 HD2.11 HG2.10
216 7.538 1.379 1 T 4.702e+05 0.00e+00 a 0 HD2.11 HG3.10
217 1.883 2.147 1 T 4.360e+06 0.00e+00 a 0 - -
218 1.878 2.078 1 T 4.524e+06 0.00e+00 a 0 - -
219 8.153 1.877 1 T 7.473e+05 0.00e+00 a 0 H.13 HB2.12
220 8.114 1.882 1 T 3.877e+05 0.00e+00 a 0 H.14 HB3.12
221 8.109 2.078 1 T 2.910e+05 0.00e+00 a 0 H.14 HG3.12
222 3.057 4.572 1 T 6.422e+06 0.00e+00 a 0 HB2.13 HA.13
223 2.999 4.572 1 T 5.190e+06 0.00e+00 a 0 HB3.13 HA.13
224 7.945 2.832 1 T 6.133e+05 0.00e+00 a 0 H.15 HB3.14
225 7.038 4.592 1 T 2.670e+06 0.00e+00 a 0 QD.14 HA.14
226 7.038 3.015 1 T 4.243e+06 0.00e+00 a 0 QD.14 HB2.14
227 7.038 2.831 1 T 2.945e+06 0.00e+00 a 0 QD.14 HB3.14
228 8.109 7.045 1 T 7.031e+05 0.00e+00 a 0 H.14 QD.14
229 6.840 4.589 1 T 4.835e+05 0.00e+00 a 0 - HA.14
230 6.838 2.949 1 T 4.036e+05 0.00e+00 a 0 HE2.11 HB2.11
231 6.836 7.041 1 T 3.142e+07 0.00e+00 a 0 - -
232 2.833 4.591 1 T 1.419e+06 0.00e+00 a 0 HB3.14 HA.14
233 3.013 4.591 1 T 6.908e+06 0.00e+00 a 0 HB2.14 HA.14
234 3.014 2.831 1 T 5.191e+07 0.00e+00 a 0 HB2.14 HB3.14
235 8.108 7.948 1 T 2.543e+06 0.00e+00 a 0 H.14 H.15
236 3.101 4.284 1 T 4.165e+05 0.00e+00 a 0 HE2.15 HA.15
237 3.014 4.285 1 T 3.663e+05 0.00e+00 a 0 HE3.15 HA.15
238 1.780 4.283 1 T 1.329e+06 0.00e+00 a 0 HB2.15 HA.15
239 1.609 4.283 1 T 1.223e+06 0.00e+00 a 0 HB3.15 HA.15
240 1.385 4.283 1 T 9.905e+05 0.00e+00 a 0 HD3.15 HA.15
241 1.204 4.283 1 T 7.052e+05 0.00e+00 a 0 HG3.15 HA.15
242 1.207 3.101 1 T 8.726e+05 0.00e+00 a 0 HG2.15 HE2.15
243 1.202 3.014 1 T 7.663e+05 0.00e+00 a 0 HG3.15 HE3.15
244 1.384 3.017 1 T 3.257e+06 0.00e+00 a 0 HD3.15 HE3.15
245 1.383 3.105 1 T 2.815e+06 0.00e+00 a 0 HD3.15 HE2.15
246 1.609 3.105 1 T 3.337e+05 0.00e+00 a 0 HB3.15 HE2.15
247 2.101 3.103 1 T 4.251e+05 0.00e+00 a 0 - -
248 1.202 1.782 1 T 2.556e+06 0.00e+00 a 0 HG2.15 HB2.15
249 1.384 1.779 1 T 3.304e+05 0.00e+00 a 0 HD2.15 HB2.15
250 1.610 1.780 1 T 3.485e+07 0.00e+00 a 0 HB3.15 HB2.15
251 1.199 1.611 1 T 2.442e+06 0.00e+00 a 0 HG2.15 HB3.15
252 1.202 1.381 1 T 2.027e+07 0.00e+00 a 0 HG3.15 HD3.15
253 1.383 1.609 1 T 1.868e+06 0.00e+00 a 0 HD2.15 HB3.15
254 3.103 1.203 1 T 1.133e+06 0.00e+00 a 0 - HG2.15
255 3.012 1.202 1 T 1.261e+06 0.00e+00 a 0 HE3.15 HG3.15
256 3.103 1.388 1 T 2.590e+06 0.00e+00 a 0 - HD2.15
257 3.015 1.385 1 T 3.425e+06 0.00e+00 a 0 HE3.15 HD3.15
258 3.103 1.608 1 T 6.547e+05 0.00e+00 a 0 - HB3.15
259 3.014 1.610 1 T 3.218e+05 0.00e+00 a 0 HE3.15 HB3.15
260 3.019 1.782 1 T 3.381e+05 0.00e+00 a 0 HE3.15 HB2.15
261 3.104 1.783 1 T 5.883e+05 0.00e+00 a 0 - HB2.15
262 2.422 2.110 1 T 7.756e+06 0.00e+00 a 0 HG2.1 HB2.1
263 2.343 2.110 1 T 1.349e+07 0.00e+00 a 0 HG3.1 HB3.1
264 2.432 3.096 1 T 3.465e+05 0.00e+00 a 0 - -
265 2.351 3.107 1 T 4.111e+05 0.00e+00 a 0 - -
266 3.060 4.112 1 T 9.001e+05 0.00e+00 a 0 HD3.10 HA.10
267 1.705 4.108 1 T 5.316e+06 0.00e+00 a 0 HB2.10 HA.10
268 1.444 4.108 1 T 6.524e+05 0.00e+00 a 0 HG2.10 HA.10
269 1.388 4.105 1 T 5.915e+05 0.00e+00 a 0 HG3.10 HA.10
270 1.443 3.979 1 T 9.074e+05 0.00e+00 a 0 - -
271 1.096 3.979 1 T 1.278e+06 0.00e+00 a 0 QG2.5 -
272 1.129 4.037 1 T 5.088e+05 0.00e+00 a 0 - -
273 1.186 3.982 1 T 5.472e+05 0.00e+00 a 0 - -
274 0.692 3.978 1 T 7.394e+05 0.00e+00 a 0 - -
275 1.705 3.061 1 T 2.160e+06 0.00e+00 a 0 HB2.10 HD2.10
276 1.439 3.059 1 T 3.402e+06 0.00e+00 a 0 HG2.10 HD2.10
277 1.390 3.061 1 T 3.543e+06 0.00e+00 a 0 HG3.10 HD3.10
278 1.446 1.708 1 T 1.012e+07 0.00e+00 a 0 HG3.10 HB2.10
279 1.385 1.710 1 T 3.230e+06 0.00e+00 a 0 HG3.10 HB3.10
280 3.065 1.708 1 T 2.306e+06 0.00e+00 a 0 HD3.10 HB3.10
281 3.065 1.444 1 T 4.377e+06 0.00e+00 a 0 HD2.10 HG2.10
282 3.065 1.390 1 T 3.457e+06 0.00e+00 a 0 HD2.10 HG3.10
283 4.108 1.447 1 T 7.464e+05 0.00e+00 a 0 - -
284 4.106 1.390 1 T 7.147e+05 0.00e+00 a 0 - -
285 4.104 1.703 1 T 4.578e+06 0.00e+00 a 0 - -
286 0.697 1.443 1 T 4.299e+05 0.00e+00 a 0 - -
287 3.899 4.033 1 T 4.952e+07 0.00e+00 a 0 HA3.2 HA2.2
288 7.432 7.216 1 T 3.205e+06 0.00e+00 a 0 - -
289 1.551 1.689 1 T 3.452e+07 0.00e+00 a 0 HG3.8 HB3.8
290 8.009 7.851 1 T 2.444e+06 0.00e+00 a 0 H.10 H.9
291 4.283 1.201 1 T 2.693e+05 0.00e+00 a 0 HA.15 HG2.15
292 4.284 1.385 1 T 5.439e+05 0.00e+00 a 0 HA.15 HD3.15
293 4.283 1.612 1 T 1.838e+05 0.00e+00 a 0 HA.15 HB3.15
294 4.284 1.782 1 T 2.763e+05 0.00e+00 a 0 HA.15 HB2.15
295 1.782 1.201 1 T 2.129e+06 0.00e+00 a 0 HB2.15 HG2.15
296 1.620 1.198 1 T 2.964e+06 0.00e+00 a 0 HB3.15 HG3.15
297 1.782 1.384 1 T 8.341e+05 0.00e+00 a 0 HB2.15 HD2.15
298 1.620 1.383 1 T 2.776e+06 0.00e+00 a 0 HB3.15 HD2.15
299 1.781 1.610 1 T 4.231e+07 0.00e+00 a 0 HB2.15 HB3.15
300 1.382 1.198 1 T 2.467e+07 0.00e+00 a 0 HD3.15 HG3.15
301 7.953 1.780 1 T 6.229e+05 0.00e+00 a 0 - -
303 1.782 3.102 1 T 3.988e+05 0.00e+00 a 0 HB2.15 HE2.15
304 2.107 2.427 1 T 6.876e+06 0.00e+00 a 0 HB3.1 HG2.1
305 2.831 3.015 1 T 4.730e+07 0.00e+00 a 0 HB3.14 HB2.14
306 6.726 2.837 1 T 3.039e+05 0.00e+00 a 0 QE.14 HB3.14
307 6.724 3.004 1 T 5.528e+05 0.00e+00 a 0 QE.14 HB2.14
308 7.039 6.733 1 T 1.508e+07 0.00e+00 a 0 QD.14 QE.14
309 6.725 4.590 1 T 3.734e+05 0.00e+00 a 0 QE.14 HA.14
310 7.018 4.576 1 T 1.982e+06 0.00e+00 a 0 HD1.11 HA.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 . aliased 11.9045 ppm . . . 4.76 . . 31148 1
2 . . H 1 H . aliased 11.9045 ppm . . . 4.76 . . 31148 1
stop_
save_