data_34319
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 34319
_Entry.Title
;
NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2018-10-10
_Entry.Accession_date 2018-10-10
_Entry.Last_release_date 2019-01-09
_Entry.Original_release_date 2019-01-09
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.1.32
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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_experimental_methods.ID
_Entry_experimental_methods.Method
_Entry_experimental_methods.Subtype
_Entry_experimental_methods.Entry_ID
1 'SOLUTION NMR' 'SOLUTION NMR' 34319
stop_
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 D. Brancaccio D. . . . 34319
2 A. Carotenuto A. . . . 34319
3 F. Merlino F. . . . 34319
4 E. Billard E. . . . 34319
5 A. Yousif A. M. . . 34319
6 S. 'Di Maro' S. . . . 34319
7 L. Abate L. . . . 34319
8 R. Bellavita R. . . . 34319
9 R. "D'Emmanuele di Villa Bianca" R. . . . 34319
10 P. Santicioli P. . . . 34319
11 L. Marinelli L. . . . 34319
12 E. Novellino E. . . . 34319
13 T. Hebert T. E. . . 34319
14 W. Lubell W. D. . . 34319
15 D. Chatenet D. . . . 34319
16 P. Grieco P. . . . 34319
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'G protein-coupled receptor' . 34319
N-Methylation . 34319
'NMR solutions' . 34319
'PEPTIDE BINDING PROTEIN' . 34319
SDS . 34319
'urotensin II receptor' . 34319
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 34319
spectral_peak_list 1 34319
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 60 34319
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
2 . . 2019-07-31 2018-10-10 update BMRB 'update entry citation' 34319
1 . . 2019-01-11 2018-10-10 original author 'original release' 34319
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 6HVB . 34319
PDB 6HVC . 34319
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 34319
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI 10.1021/acs.jmedchem.8b01601
_Citation.PubMed_ID 30615452
_Citation.Full_citation .
_Citation.Title
;
Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Med. Chem.'
_Citation.Journal_name_full .
_Citation.Journal_volume 62
_Citation.Journal_issue 3
_Citation.Journal_ASTM JMCMAR
_Citation.Journal_ISSN 1520-4804
_Citation.Journal_CSD 0151
_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 1455
_Citation.Page_last 1467
_Citation.Year 2019
_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 F. Merlino F. . . . 34319 1
2 E. Billard E. . . . 34319 1
3 A. Yousif A. M. . . 34319 1
4 S. 'Di Maro' S. . . . 34319 1
5 D. Brancaccio D. . . . 34319 1
6 L. Abate L. . . . 34319 1
7 A. Carotenuto A. . . . 34319 1
8 R. Bellavita R. . . . 34319 1
9 R. "d'Emmanuele di Villa Bianca" R. . . . 34319 1
10 P. Santicioli P. . . . 34319 1
11 L. Marinelli L. . . . 34319 1
12 E. Novellino E. . . . 34319 1
13 T. Hebert T. . . . 34319 1
14 W. Lubell W. D. . . 34319 1
15 D. Chatenet D. . . . 34319 1
16 P. Grieco P. . . . 34319 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 34319
_Assembly.ID 1
_Assembly.Name Urotensin-2
_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 entity_1 1 $entity_1 A A yes . . . . . . 34319 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 2 2 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . . . 34319 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 34319
_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
;
DCFXKYCV
;
_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 8
_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 1078.284
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
UII na 34319 1
'Urotensin II' na 34319 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 4 ASP . 34319 1
2 5 CYS . 34319 1
3 6 PHE . 34319 1
4 7 E9M . 34319 1
5 8 LYS . 34319 1
6 9 TYR . 34319 1
7 10 CYS . 34319 1
8 11 VAL . 34319 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
. ASP 1 1 34319 1
. CYS 2 2 34319 1
. PHE 3 3 34319 1
. E9M 4 4 34319 1
. LYS 5 5 34319 1
. TYR 6 6 34319 1
. CYS 7 7 34319 1
. VAL 8 8 34319 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 34319
_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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34319 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 34319
_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' . . . . . . . . . . . . . . . . 34319 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_E9M
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_E9M
_Chem_comp.Entry_ID 34319
_Chem_comp.ID E9M
_Chem_comp.Provenance PDB
_Chem_comp.Name N-methyl-L-tryptophan
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code E9M
_Chem_comp.PDB_code E9M
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2018-12-18
_Chem_comp.Modified_date 2018-12-18
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code W
_Chem_comp.Three_letter_code E9M
_Chem_comp.Number_atoms_all 30
_Chem_comp.Number_atoms_nh 16
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID TRP
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C12 H14 N2 O2'
_Chem_comp.Formula_weight 218.252
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details Corina
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 6BVW
_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
CNC(Cc1c[nH]c2c1cccc2)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 34319 E9M
CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34319 E9M
CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 34319 E9M
CN[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.385 34319 E9M
CZCIKBSVHDNIDH-NSHDSACASA-N InChIKey InChI 1.03 34319 E9M
InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 InChI InChI 1.03 34319 E9M
N(C)C(Cc1cnc2c1cccc2)C(=O)O SMILES ACDLabs 12.01 34319 E9M
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)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34319 E9M
N-methyl-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 12.01 34319 E9M
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 N1 . N . . N 0 . . . 1 no no . . . . -4.254 . -3.072 . 3.441 . -1.332 1.190 -0.523 1 . 34319 E9M
CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -3.260 . -2.168 . 2.873 . -1.864 -0.147 -0.230 2 . 34319 E9M
CG CG CG C2 . C . . N 0 . . . 1 yes no . . . . -3.958 . -0.716 . 4.823 . 0.370 -1.046 0.357 3 . 34319 E9M
CD1 CD1 CD1 C3 . C . . N 0 . . . 1 yes no . . . . -4.434 . -1.417 . 5.895 . 0.830 -2.180 -0.196 4 . 34319 E9M
CD2 CD2 CD2 C4 . C . . N 0 . . . 1 yes no . . . . -4.738 . 0.483 . 4.747 . 1.481 -0.091 0.363 5 . 34319 E9M
CE2 CE2 CE2 C5 . C . . N 0 . . . 1 yes no . . . . -5.666 . 0.443 . 5.805 . 2.573 -0.762 -0.217 6 . 34319 E9M
C C C C6 . C . . N 0 . . . 1 no no . . . . -2.036 . -2.941 . 2.392 . -3.294 -0.028 0.232 7 . 34319 E9M
O O O O1 . O . . N 0 . . . 1 no no . . . . -1.277 . -3.483 . 3.197 . -3.677 0.992 0.754 8 . 34319 E9M
CB CB CB C7 . C . . N 0 . . . 1 no no . . . . -2.844 . -1.121 . 3.905 . -1.025 -0.801 0.869 9 . 34319 E9M
CE3 CE3 CE3 C8 . C . . N 0 . . . 1 yes no . . . . -4.739 . 1.587 . 3.890 . 1.625 1.228 0.798 10 . 34319 E9M
NE1 NE1 NE1 N2 . N . . N 0 . . . 1 yes no . . . . -5.461 . -0.726 . 6.490 . 2.145 -2.029 -0.545 11 . 34319 E9M
CZ3 CZ3 CZ3 C9 . C . . N 0 . . . 1 yes no . . . . -5.654 . 2.599 . 4.112 . 2.828 1.861 0.658 12 . 34319 E9M
CZ2 CZ2 CZ2 C10 . C . . N 0 . . . 1 yes no . . . . -6.587 . 1.464 . 6.027 . 3.789 -0.098 -0.349 13 . 34319 E9M
CH2 CH2 CH2 C11 . C . . N 0 . . . 1 yes no . . . . -6.566 . 2.533 . 5.172 . 3.909 1.203 0.086 14 . 34319 E9M
CN2 CN2 CN2 C12 . C . . N 0 . . . 1 no no . . . . -3.809 . -4.218 . 4.243 . -1.731 1.634 -1.866 15 . 34319 E9M
OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . -2.143 . -3.432 . 1.120 . -4.141 -1.056 0.064 16 . 34319 E9M
H H H H1 . H . . N 0 . . . 1 no no . . . . -4.849 . -2.521 . 4.026 . -1.620 1.856 0.178 17 . 34319 E9M
HA HA HA H3 . H . . N 0 . . . 1 no no . . . . -3.699 . -1.646 . 2.010 . -1.824 -0.760 -1.131 18 . 34319 E9M
HD1 HD1 HD1 H4 . H . . N 0 . . . 1 no no . . . . -4.058 . -2.374 . 6.226 . 0.249 -3.078 -0.343 19 . 34319 E9M
HB3 HB3 HB3 H5 . H . . N 0 . . . 1 no no . . . . -2.025 . -1.535 . 4.512 . -0.984 -0.140 1.735 20 . 34319 E9M
HB2 HB2 HB2 H6 . H . . N 0 . . . 1 no no . . . . -2.489 . -0.227 . 3.371 . -1.479 -1.749 1.157 21 . 34319 E9M
HE3 HE3 HE3 H7 . H . . N 0 . . . 1 no no . . . . -4.039 . 1.648 . 3.070 . 0.789 1.746 1.243 22 . 34319 E9M
HE1 HE1 HE1 H8 . H . . N 0 . . . 1 no no . . . . -5.976 . -1.027 . 7.293 . 2.693 -2.712 -0.961 23 . 34319 E9M
HZ3 HZ3 HZ3 H9 . H . . N 0 . . . 1 no no . . . . -5.666 . 3.456 . 3.456 . 2.939 2.881 0.995 24 . 34319 E9M
HZ2 HZ2 HZ2 H10 . H . . N 0 . . . 1 no no . . . . -7.292 . 1.414 . 6.844 . 4.636 -0.601 -0.792 25 . 34319 E9M
HH2 HH2 HH2 H11 . H . . N 0 . . . 1 no no . . . . -7.267 . 3.341 . 5.318 . 4.853 1.717 -0.018 26 . 34319 E9M
HN3 HN3 HN3 H12 . H . . N 0 . . . 1 no no . . . . -4.685 . -4.787 . 4.588 . -1.397 2.659 -2.024 27 . 34319 E9M
HN1 HN1 HN1 H13 . H . . N 0 . . . 1 no no . . . . -3.168 . -4.868 . 3.629 . -1.276 0.984 -2.613 28 . 34319 E9M
HN2 HN2 HN2 H14 . H . . N 0 . . . 1 no no . . . . -3.240 . -3.858 . 5.113 . -2.816 1.587 -1.956 29 . 34319 E9M
HXT HXT HXT H15 . H . . N 0 . . . 1 no no . . . . -1.572 . -4.185 . 1.022 . -5.048 -0.932 0.376 30 . 34319 E9M
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 C CA no N 1 . 34319 E9M
2 . DOUB C O no N 2 . 34319 E9M
3 . SING CA N no N 3 . 34319 E9M
4 . SING CA CB no N 4 . 34319 E9M
5 . SING N CN2 no N 5 . 34319 E9M
6 . DOUB CE3 CZ3 yes N 6 . 34319 E9M
7 . SING CE3 CD2 yes N 7 . 34319 E9M
8 . SING CB CG no N 8 . 34319 E9M
9 . SING CZ3 CH2 yes N 9 . 34319 E9M
10 . SING CD2 CG yes N 10 . 34319 E9M
11 . DOUB CD2 CE2 yes N 11 . 34319 E9M
12 . DOUB CG CD1 yes N 12 . 34319 E9M
13 . DOUB CH2 CZ2 yes N 13 . 34319 E9M
14 . SING CE2 CZ2 yes N 14 . 34319 E9M
15 . SING CE2 NE1 yes N 15 . 34319 E9M
16 . SING CD1 NE1 yes N 16 . 34319 E9M
17 . SING C OXT no N 17 . 34319 E9M
18 . SING N H no N 18 . 34319 E9M
19 . SING CA HA no N 19 . 34319 E9M
20 . SING CD1 HD1 no N 20 . 34319 E9M
21 . SING CB HB3 no N 21 . 34319 E9M
22 . SING CB HB2 no N 22 . 34319 E9M
23 . SING CE3 HE3 no N 23 . 34319 E9M
24 . SING NE1 HE1 no N 24 . 34319 E9M
25 . SING CZ3 HZ3 no N 25 . 34319 E9M
26 . SING CZ2 HZ2 no N 26 . 34319 E9M
27 . SING CH2 HH2 no N 27 . 34319 E9M
28 . SING CN2 HN3 no N 28 . 34319 E9M
29 . SING CN2 HN1 no N 29 . 34319 E9M
30 . SING CN2 HN2 no N 30 . 34319 E9M
31 . SING OXT HXT no N 31 . 34319 E9M
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 34319
_Sample.ID 1
_Sample.Name .
_Sample.Type micelle
_Sample.Sub_type .
_Sample.Details '2.0 mM 1H peptide, 200 mM [U-99% 2H] SDS, 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 peptide 'natural abundance' . . 1 $entity_1 . . 2.0 . . mM . . . . 34319 1
2 SDS '[U-99% 2H]' . . . . . . 200 . . mM . . . . 34319 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 34319
_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
'ionic strength' 0.0 . mM 34319 1
pH 5.5 . pH 34319 1
pressure 1 . atm 34319 1
temperature 298 . K 34319 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 34319
_Software.ID 1
_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' . . 34319 1
stop_
loop_
_Task.Software_module
_Task.Task
_Task.Entry_ID
_Task.Software_ID
. refinement 34319 1
. 'structure calculation' 34319 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 34319
_Software.ID 2
_Software.Type .
_Software.Name XEASY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bartels et al.' . . 34319 2
stop_
loop_
_Task.Software_module
_Task.Task
_Task.Entry_ID
_Task.Software_ID
. 'chemical shift assignment' 34319 2
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 34319
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 34319
_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 Varian INOVA . 700 . . . 34319 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 34319
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34319 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34319 1
3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34319 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 34319
_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
H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . 34319 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 34319
_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' . . . 34319 1
2 '2D 1H-1H TOCSY' . . . 34319 1
3 '2D DQF-COSY' . . . 34319 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.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 ASP HA H 1 4.466 0.002 . . . . . . A 4 ASP HA . 34319 1
2 . 1 1 1 1 ASP HB2 H 1 2.833 0.006 . . . . . . A 4 ASP HB2 . 34319 1
3 . 1 1 1 1 ASP HB3 H 1 2.833 0.006 . . . . . . A 4 ASP HB3 . 34319 1
4 . 1 1 2 2 CYS H H 1 8.561 0.001 . . . . . . A 5 CYS H . 34319 1
5 . 1 1 2 2 CYS HA H 1 5.581 0.005 . . . . . . A 5 CYS HA . 34319 1
6 . 1 1 2 2 CYS HB2 H 1 2.896 0.004 . . . . . . A 5 CYS HB2 . 34319 1
7 . 1 1 2 2 CYS HB3 H 1 2.983 0.005 . . . . . . A 5 CYS HB3 . 34319 1
8 . 1 1 3 3 PHE H H 1 9.172 0.000 . . . . . . A 6 PHE H . 34319 1
9 . 1 1 3 3 PHE HA H 1 5.114 0.000 . . . . . . A 6 PHE HA . 34319 1
10 . 1 1 3 3 PHE HB2 H 1 3.056 0.000 . . . . . . A 6 PHE HB2 . 34319 1
11 . 1 1 3 3 PHE HB3 H 1 3.149 0.002 . . . . . . A 6 PHE HB3 . 34319 1
12 . 1 1 3 3 PHE HD1 H 1 7.263 0.002 . . . . . . A 6 PHE HD1 . 34319 1
13 . 1 1 3 3 PHE HD2 H 1 7.263 0.002 . . . . . . A 6 PHE HD2 . 34319 1
14 . 1 1 3 3 PHE HE1 H 1 7.193 0.000 . . . . . . A 6 PHE HE1 . 34319 1
15 . 1 1 3 3 PHE HE2 H 1 7.193 0.000 . . . . . . A 6 PHE HE2 . 34319 1
16 . 1 1 4 4 E9M H1 H 1 2.914 0.000 . . . . . . A 7 E9M H1 . 34319 1
17 . 1 1 4 4 E9M HA H 1 4.181 0.001 . . . . . . A 7 E9M HA . 34319 1
18 . 1 1 4 4 E9M HB2 H 1 3.748 0.002 . . . . . . A 7 E9M HB2 . 34319 1
19 . 1 1 4 4 E9M HB3 H 1 3.070 0.004 . . . . . . A 7 E9M HB3 . 34319 1
20 . 1 1 4 4 E9M HD1 H 1 7.337 0.000 . . . . . . A 7 E9M HD1 . 34319 1
21 . 1 1 4 4 E9M HE1 H 1 10.248 0.001 . . . . . . A 7 E9M HE1 . 34319 1
22 . 1 1 4 4 E9M HE3 H 1 7.603 0.001 . . . . . . A 7 E9M HE3 . 34319 1
23 . 1 1 4 4 E9M 2HN H 1 2.914 0.000 . . . . . . A 7 E9M 2HN . 34319 1
24 . 1 1 4 4 E9M 3HN H 1 2.914 0.000 . . . . . . A 7 E9M 3HN . 34319 1
25 . 1 1 4 4 E9M HZ2 H 1 7.570 0.003 . . . . . . A 7 E9M HZ2 . 34319 1
26 . 1 1 4 4 E9M HZ3 H 1 7.192 0.001 . . . . . . A 7 E9M HZ3 . 34319 1
27 . 1 1 5 5 LYS H H 1 6.274 0.003 . . . . . . A 8 LYS H . 34319 1
28 . 1 1 5 5 LYS HA H 1 4.046 0.002 . . . . . . A 8 LYS HA . 34319 1
29 . 1 1 5 5 LYS HB2 H 1 0.965 0.001 . . . . . . A 8 LYS HB2 . 34319 1
30 . 1 1 5 5 LYS HB3 H 1 1.161 0.001 . . . . . . A 8 LYS HB3 . 34319 1
31 . 1 1 5 5 LYS HG2 H 1 -0.249 0.000 . . . . . . A 8 LYS HG2 . 34319 1
32 . 1 1 5 5 LYS HG3 H 1 0.039 0.002 . . . . . . A 8 LYS HG3 . 34319 1
33 . 1 1 5 5 LYS HD2 H 1 1.029 0.000 . . . . . . A 8 LYS HD2 . 34319 1
34 . 1 1 5 5 LYS HD3 H 1 1.029 0.000 . . . . . . A 8 LYS HD3 . 34319 1
35 . 1 1 5 5 LYS HE2 H 1 2.419 0.004 . . . . . . A 8 LYS HE2 . 34319 1
36 . 1 1 5 5 LYS HE3 H 1 2.511 0.004 . . . . . . A 8 LYS HE3 . 34319 1
37 . 1 1 5 5 LYS HZ1 H 1 7.249 0.005 . . . . . . A 8 LYS HZ1 . 34319 1
38 . 1 1 5 5 LYS HZ2 H 1 7.249 0.005 . . . . . . A 8 LYS HZ2 . 34319 1
39 . 1 1 5 5 LYS HZ3 H 1 7.249 0.005 . . . . . . A 8 LYS HZ3 . 34319 1
40 . 1 1 6 6 TYR H H 1 8.182 0.000 . . . . . . A 9 TYR H . 34319 1
41 . 1 1 6 6 TYR HA H 1 4.788 0.000 . . . . . . A 9 TYR HA . 34319 1
42 . 1 1 6 6 TYR HB2 H 1 2.919 0.002 . . . . . . A 9 TYR HB2 . 34319 1
43 . 1 1 6 6 TYR HB3 H 1 3.071 0.002 . . . . . . A 9 TYR HB3 . 34319 1
44 . 1 1 6 6 TYR HD1 H 1 7.135 0.002 . . . . . . A 9 TYR HD1 . 34319 1
45 . 1 1 6 6 TYR HD2 H 1 7.135 0.002 . . . . . . A 9 TYR HD2 . 34319 1
46 . 1 1 6 6 TYR HE1 H 1 6.685 0.001 . . . . . . A 9 TYR HE1 . 34319 1
47 . 1 1 6 6 TYR HE2 H 1 6.685 0.001 . . . . . . A 9 TYR HE2 . 34319 1
48 . 1 1 7 7 CYS H H 1 8.411 0.000 . . . . . . A 10 CYS H . 34319 1
49 . 1 1 7 7 CYS HA H 1 5.357 0.002 . . . . . . A 10 CYS HA . 34319 1
50 . 1 1 7 7 CYS HB2 H 1 2.932 0.003 . . . . . . A 10 CYS HB2 . 34319 1
51 . 1 1 7 7 CYS HB3 H 1 2.932 0.003 . . . . . . A 10 CYS HB3 . 34319 1
52 . 1 1 8 8 VAL H H 1 8.391 0.000 . . . . . . A 11 VAL H . 34319 1
53 . 1 1 8 8 VAL HA H 1 4.453 0.004 . . . . . . A 11 VAL HA . 34319 1
54 . 1 1 8 8 VAL HB H 1 2.273 0.000 . . . . . . A 11 VAL HB . 34319 1
55 . 1 1 8 8 VAL HG11 H 1 1.011 0.004 . . . . . . A 11 VAL HG11 . 34319 1
56 . 1 1 8 8 VAL HG12 H 1 1.011 0.004 . . . . . . A 11 VAL HG12 . 34319 1
57 . 1 1 8 8 VAL HG13 H 1 1.011 0.004 . . . . . . A 11 VAL HG13 . 34319 1
58 . 1 1 8 8 VAL HG21 H 1 1.011 0.004 . . . . . . A 11 VAL HG21 . 34319 1
59 . 1 1 8 8 VAL HG22 H 1 1.011 0.004 . . . . . . A 11 VAL HG22 . 34319 1
60 . 1 1 8 8 VAL HG23 H 1 1.011 0.004 . . . . . . A 11 VAL HG23 . 34319 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 34319
_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.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 H1
# INAME 2 H1
2 7.337 10.247 1 U 1.304e+06 1.72e+03 a 0 57 61 0
3 7.567 10.248 1 U 5.907e+05 1.27e+03 a 0 64 61 0
4 10.249 10.248 1 U 1.707e+07 4.00e+03 a 0 61 61 0
5 10.249 7.566 1 U 7.328e+05 9.79e+02 a 0 61 64 0
6 10.245 7.337 1 U 1.600e+06 1.71e+03 a 0 61 57 0
7 7.337 7.337 1 U 2.691e+07 3.69e+04 a 0 57 57 0
9 4.044 6.274 1 U 9.755e+05 1.41e+03 a 0 70 68 0
11 6.274 4.044 1 U 8.147e+05 1.46e+03 a 0 68 70 0
14 1.160 6.274 1 U 6.423e+05 1.99e+03 a 0 73 68 0
15 1.159 1.162 1 U 7.967e+05 1.36e+06 a 0 73 73 0
16 6.274 1.161 1 U 3.584e+05 2.19e+03 a 0 68 73 0
17 0.966 6.274 1 U 7.487e+05 2.17e+03 a 0 72 68 0
18 0.965 0.965 1 U 8.483e+06 2.56e+05 a 0 72 72 0
19 6.274 0.965 1 U 3.814e+05 1.89e+03 a 0 68 72 0
20 1.159 0.964 1 U 5.038e+06 8.77e+03 a 0 73 72 0
21 0.965 1.158 1 U 5.568e+06 4.42e+03 a 0 72 73 0
22 0.038 6.274 1 U 1.079e+06 1.84e+03 a 0 77 68 0
23 -0.249 6.274 1 U 5.514e+05 1.81e+03 a 0 76 68 0
25 -0.249 -0.249 1 U 1.446e+07 2.14e+03 a 0 76 76 0
26 6.274 0.040 1 U 5.917e+05 2.00e+03 a 0 68 77 0
27 6.274 -0.249 1 U 2.783e+05 2.08e+03 a 0 68 76 0
29 0.041 -0.249 1 U 4.258e+06 1.99e+03 a 0 77 76 0
30 -0.249 0.043 1 U 4.374e+06 2.07e+03 a 0 76 77 0
37 5.114 9.172 1 U 4.773e+05 1.63e+03 a 0 23 21 0
38 9.172 9.172 1 U 1.589e+07 3.87e+03 a 0 21 21 0
40 9.172 5.114 1 U 4.463e+05 2.05e+03 a 0 21 23 0
41 5.114 5.114 1 U 1.755e+07 4.34e+03 a 0 23 23 0
42 3.150 9.172 1 U 6.755e+05 3.77e+03 a 0 26 21 0
43 3.151 3.149 1 U 1.708e+07 2.57e+04 a 0 26 26 0
44 9.172 3.148 1 U 6.007e+05 1.89e+03 a 0 21 26 0
45 3.056 9.172 1 U 1.160e+06 5.72e+03 a 0 25 21 0
46 3.056 3.056 1 U 2.842e+07 1.47e+05 a 0 25 25 0
47 9.172 3.056 1 U 6.523e+05 1.98e+03 a 0 21 25 0
48 3.056 3.149 1 U 9.907e+06 5.57e+04 a 0 25 26 0
49 3.151 3.056 1 U 9.088e+06 6.00e+04 a 0 26 25 0
51 5.114 7.263 1 U 6.398e+05 1.35e+03 a 0 23 40 0
52 7.265 7.264 1 U 4.531e+06 9.21e+05 a 0 40 40 0
53 7.263 5.114 1 U 4.323e+05 1.40e+03 a 0 40 23 0
56 3.154 7.263 1 U 1.214e+06 6.93e+03 a 0 26 40 0
57 3.056 7.263 1 U 1.696e+06 6.22e+03 a 0 25 40 0
58 7.266 3.148 1 U 8.393e+05 2.14e+03 a 0 40 26 0
59 7.266 3.056 1 U 1.226e+06 3.41e+03 a 0 40 25 0
60 4.181 7.337 1 U 1.318e+06 1.08e+03 a 0 46 57 0
62 4.181 6.274 1 U 3.140e+05 1.88e+03 a 0 46 68 0
69 3.071 7.337 1 U 3.559e+05 1.52e+03 a 0 48 57 0
70 2.914 7.337 1 U 2.048e+05 1.77e+03 a 0 44 57 0
74 4.181 4.183 1 U 1.756e+07 9.85e+03 a 0 46 46 0
76 3.067 3.067 1 U 1.489e+07 2.22e+05 a 0 48 48 0
77 2.914 2.914 1 U 3.357e+06 2.26e+06 a 0 44 44 0
78 3.067 2.914 1 U 3.259e+06 5.66e+04 a 0 0 44 0
79 2.914 3.067 1 U 8.174e+06 1.57e+04 a 0 0 48 0
80 3.075 6.274 1 U 1.060e+06 1.87e+03 a 0 48 68 0
81 2.914 6.274 1 U 1.162e+05 2.14e+03 a 0 44 68 0
87 4.788 8.182 1 U 5.653e+05 1.70e+03 a 0 96 94 0
88 3.070 8.182 1 U 9.161e+05 2.11e+03 a 0 99 94 0
90 4.788 7.134 1 U 1.321e+06 1.28e+03 a 0 96 114 0
91 3.070 7.134 1 U 1.837e+06 2.12e+03 a 0 99 114 0
92 2.917 7.135 1 U 1.903e+06 1.74e+03 a 0 98 114 0
94 4.788 6.686 1 U 7.103e+04 4.79e+03 a 0 96 113 0
95 2.920 6.686 1 U 1.267e+05 2.02e+03 a 0 98 113 0
96 3.072 6.686 1 U 1.596e+05 2.04e+03 a 0 99 113 0
98 5.356 8.411 1 U 3.486e+05 1.86e+04 a 0 119 117 0
101 4.044 8.182 1 U 4.669e+05 1.64e+03 a 0 70 94 0
102 4.788 8.411 1 U 2.494e+06 1.76e+03 a 0 96 117 0
103 4.455 8.391 1 U 5.313e+05 1.66e+03 a 0 128 126 0
104 1.011 8.391 1 U 1.494e+06 1.57e+03 a 0 141 126 0
105 5.579 8.560 1 U 4.130e+05 1.90e+03 a 0 14 12 0
106 2.985 8.562 1 U 9.388e+05 3.45e+03 a 0 17 12 0
107 2.894 8.560 1 U 4.167e+05 9.97e+03 a 0 16 12 0
108 5.579 9.172 1 U 2.611e+06 1.61e+03 a 0 14 21 0
110 4.464 8.562 1 U 2.076e+06 1.66e+03 a 0 4 12 0
111 2.825 8.562 1 U 1.027e+06 4.69e+03 a 0 8 12 0
113 5.359 9.172 1 U 4.674e+05 1.89e+03 a 0 119 21 0
114 2.273 8.391 1 U 2.514e+05 1.86e+03 a 0 130 126 0
116 2.935 8.411 1 U 2.954e+06 3.14e+03 a 0 123 117 0
118 2.919 8.182 1 U 1.526e+06 2.10e+03 a 0 98 94 0
119 3.070 8.411 1 U 6.788e+05 3.10e+03 a 0 99 117 0
124 2.893 9.172 1 U 1.430e+06 4.02e+03 a 0 16 21 0
125 8.182 8.182 1 U 1.887e+07 3.95e+03 a 0 94 94 0
126 4.788 4.788 1 U 5.466e+05 1.02e+04 a 0 96 96 0
127 6.267 8.182 1 U 8.656e+05 1.61e+03 a 0 68 94 0
128 8.182 9.172 1 U 2.721e+05 1.79e+03 a 0 94 21 0
129 8.560 8.560 1 U 1.826e+07 3.46e+03 a 0 12 12 0
131 8.411 8.411 1 U 1.813e+07 1.03e+05 a 0 117 117 0
132 5.354 5.358 1 U 1.170e+07 2.77e+03 a 0 119 119 0
133 5.356 5.579 1 U 2.671e+06 1.79e+03 a 0 119 14 0
135 8.391 8.391 1 U 3.031e+07 4.42e+04 a 0 126 126 0
136 4.456 4.456 1 U 2.329e+07 1.44e+05 a 0 128 128 0
137 6.277 7.337 1 U 3.848e+05 1.52e+03 a 0 68 57 0
138 7.136 7.135 1 U 4.508e+07 8.07e+04 a 0 114 114 0
140 6.685 6.687 1 U 4.545e+07 1.94e+04 a 0 113 113 0
141 6.274 7.138 1 U 1.958e+05 1.78e+03 a 0 68 114 0
142 6.686 7.135 1 U 4.201e+06 2.48e+03 a 0 113 114 0
146 2.828 2.827 1 U 5.687e+07 3.84e+04 a 0 8 8 0
147 4.465 4.465 1 U 2.186e+07 1.52e+05 a 0 4 4 0
148 2.512 7.252 1 U 5.724e+05 3.27e+03 a 0 85 91 0
149 2.418 7.252 1 U 7.073e+05 3.92e+03 a 0 84 91 0
150 2.514 2.513 1 U 2.656e+07 2.89e+04 a 0 85 85 0
151 2.416 2.418 1 U 2.561e+07 3.71e+04 a 0 84 84 0
152 7.253 7.253 1 U 2.296e+06 8.54e+05 a 0 91 91 0
153 2.838 4.466 1 U 9.311e+05 4.46e+03 a 0 8 4 0
154 4.467 2.838 1 U 1.735e+06 1.78e+03 a 0 4 8 0
155 2.987 2.987 1 U 1.476e+07 9.57e+04 a 0 17 17 0
156 2.894 2.895 1 U 1.081e+07 3.54e+05 a 0 16 16 0
157 2.894 2.988 1 U 5.636e+06 7.19e+04 a 0 16 17 0
158 2.987 2.895 1 U 7.282e+06 8.52e+04 a 0 17 16 0
159 3.069 4.181 1 U 1.719e+06 2.88e+03 a 0 48 46 0
161 4.181 3.076 1 U 1.164e+06 1.65e+03 a 0 46 48 0
162 2.914 4.181 1 U 2.089e+06 1.63e+03 a 0 44 46 0
163 4.181 2.914 1 U 2.359e+06 1.02e+03 a 0 46 44 0
164 2.416 2.513 1 U 7.574e+06 6.60e+04 a 0 84 85 0
165 2.514 2.418 1 U 7.742e+06 6.44e+04 a 0 85 84 0
167 3.073 3.072 1 U 1.538e+07 1.21e+05 a 0 99 99 0
168 2.919 2.918 1 U 1.239e+06 1.81e+06 a 0 98 98 0
169 2.919 3.069 1 U 8.174e+06 1.57e+04 a 0 98 99 0
170 3.073 2.919 1 U 5.670e+06 5.05e+04 a 0 99 98 0
171 2.935 2.935 1 U 3.432e+07 3.51e+05 a 0 123 123 0
172 2.273 2.273 1 U 2.970e+07 1.76e+04 a 0 130 130 0
173 1.011 1.014 1 U 6.244e+06 1.64e+06 a 0 141 141 0
174 1.011 4.452 1 U 7.564e+05 1.68e+03 a 0 141 128 0
175 4.456 1.002 1 U 1.062e+06 1.19e+03 a 0 128 141 0
176 2.273 4.452 1 U 8.249e+05 1.30e+03 a 0 130 128 0
177 4.453 2.273 1 U 1.013e+06 1.50e+03 a 0 128 130 0
178 7.136 8.182 1 U 6.043e+05 1.26e+03 a 0 114 94 0
179 8.182 7.136 1 U 6.629e+05 1.48e+03 a 0 94 114 0
180 7.132 8.411 1 U 1.433e+05 2.09e+03 a 0 114 117 0
181 2.513 6.684 1 U 1.633e+05 1.95e+03 a 0 85 113 0
182 2.418 6.683 1 U 9.873e+04 2.33e+03 a 0 84 113 0
183 0.998 6.684 1 U 2.807e+05 2.11e+03 a 0 0 113 0
184 0.040 6.684 1 U 1.422e+05 1.82e+03 a 0 77 113 0
185 -0.249 6.683 1 U 1.271e+05 2.20e+03 a 0 76 113 0
190 7.568 7.573 1 U 2.564e+07 1.43e+05 a 0 64 64 0
191 2.974 5.579 1 U 7.929e+05 6.24e+03 a 0 17 14 0
192 2.894 5.579 1 U 1.500e+06 5.40e+03 a 0 16 14 0
193 5.580 2.975 1 U 9.582e+05 3.95e+03 a 0 14 17 0
194 5.580 2.893 1 U 1.483e+06 3.33e+03 a 0 14 16 0
195 2.927 5.357 1 U 2.191e+06 2.42e+03 a 0 123 119 0
196 5.358 2.927 1 U 2.421e+06 2.01e+03 a 0 119 123 0
197 3.147 5.114 1 U 1.019e+06 3.88e+03 a 0 26 23 0
198 3.056 5.114 1 U 1.071e+06 5.84e+03 a 0 25 23 0
199 2.914 5.114 1 U 2.784e+06 1.96e+03 a 0 0 23 0
200 5.114 3.146 1 U 9.613e+05 1.96e+03 a 0 23 26 0
201 5.114 3.056 1 U 8.504e+05 1.84e+03 a 0 23 25 0
202 5.114 2.914 1 U 3.363e+06 1.08e+03 a 0 23 0 0
203 1.011 5.358 1 U 1.695e+05 2.15e+03 a 0 141 119 0
204 5.358 1.010 1 U 1.592e+05 1.89e+03 a 0 119 141 0
205 1.163 4.044 1 U 1.221e+06 1.88e+03 a 0 73 70 0
206 0.967 4.044 1 U 1.121e+06 1.76e+03 a 0 72 70 0
207 4.050 1.161 1 U 9.354e+05 1.83e+03 a 0 70 73 0
208 4.050 0.966 1 U 9.112e+05 2.01e+03 a 0 70 72 0
209 0.037 4.046 1 U 3.225e+05 2.08e+03 a 0 77 70 0
210 4.047 0.036 1 U 1.752e+05 2.17e+03 a 0 70 77 0
211 -0.249 4.047 1 U 1.885e+05 2.01e+03 a 0 76 70 0
212 4.048 -0.249 1 U 7.703e+04 2.19e+03 a 0 70 76 0
213 1.010 2.933 1 U 2.009e+05 2.13e+03 a 0 141 123 0
214 2.933 1.010 1 U 2.085e+05 3.24e+03 a 0 123 141 0
215 1.011 2.843 1 U 3.502e+05 1.91e+03 a 0 141 8 0
216 2.836 1.014 1 U 3.535e+05 2.54e+03 a 0 8 141 0
217 1.008 2.273 1 U 2.689e+06 1.92e+03 a 0 141 130 0
218 2.273 1.006 1 U 2.575e+06 5.05e+03 a 0 130 141 0
225 0.041 0.040 1 U 1.124e+07 1.90e+04 a 0 77 77 0
226 0.036 2.509 1 U 1.171e+05 2.41e+03 a 0 77 85 0
227 2.508 0.034 1 U 2.188e+04 2.51e+03 a 0 85 77 0
228 2.426 0.035 1 U 1.302e+05 2.21e+03 a 0 84 77 0
229 0.036 2.425 1 U 2.010e+05 2.08e+03 a 0 77 84 0
230 -0.249 2.422 1 U 1.432e+05 2.11e+03 a 0 76 84 0
231 -0.249 2.515 1 U 2.331e+05 2.41e+03 a 0 76 85 0
232 2.422 -0.249 1 U 3.785e+04 2.52e+03 a 0 84 76 0
234 2.514 -0.249 1 U 1.663e+05 2.34e+03 a 0 85 76 0
235 0.041 1.160 1 U 4.581e+05 1.98e+03 a 0 77 73 0
236 -0.249 1.163 1 U 2.791e+05 2.27e+03 a 0 76 73 0
237 1.161 0.038 1 U 4.969e+05 2.34e+03 a 0 73 77 0
238 1.161 -0.249 1 U 3.492e+05 2.29e+03 a 0 73 76 0
241 0.042 0.966 1 U 5.846e+04 4.65e+03 a 0 77 72 0
242 0.966 0.042 1 U 2.267e+04 4.42e+03 a 0 72 77 0
243 -0.249 0.965 1 U 9.351e+05 4.18e+03 a 0 76 72 0
244 0.965 -0.249 1 U 5.736e+05 6.03e+03 a 0 72 76 0
245 8.391 1.020 1 U 1.214e+06 1.34e+03 a 0 126 141 0
246 8.391 2.273 1 U 1.741e+05 2.07e+03 a 0 126 130 0
249 7.241 2.414 1 U 6.925e+05 2.62e+03 a 0 91 84 0
250 7.241 2.500 1 U 6.701e+05 2.63e+03 a 0 91 85 0
251 4.788 3.069 1 U 1.377e+06 1.90e+03 a 0 96 99 0
252 4.788 2.920 1 U 9.882e+05 1.85e+03 a 0 96 98 0
253 6.274 3.069 1 U 8.971e+05 1.83e+03 a 0 68 48 0
254 6.275 4.181 1 U 4.045e+05 1.75e+03 a 0 68 46 0
255 9.172 2.906 1 U 1.110e+06 2.68e+03 a 0 21 16 0
256 8.562 2.830 1 U 7.462e+05 2.47e+03 a 0 12 8 0
257 8.561 2.900 1 U 5.765e+05 2.79e+03 a 0 12 16 0
258 8.561 2.980 1 U 6.559e+05 1.98e+03 a 0 12 17 0
259 8.562 4.471 1 U 1.208e+06 1.51e+03 a 0 12 4 0
261 8.411 2.932 1 U 2.528e+06 2.32e+03 a 0 117 123 0
263 9.172 8.182 1 U 2.980e+05 1.78e+03 a 0 21 94 0
264 7.259 9.172 1 U 1.400e+05 1.85e+03 a 0 40 21 0
266 9.172 7.258 1 U 1.994e+05 2.42e+03 a 0 21 40 0
267 8.411 7.132 1 U 1.980e+05 1.96e+03 a 0 117 114 0
268 9.172 5.579 1 U 2.036e+06 1.84e+03 a 0 21 14 0
269 9.172 5.361 1 U 3.234e+05 2.01e+03 a 0 21 119 0
271 7.260 7.573 1 U 2.202e+06 7.48e+03 a 0 0 64 0
272 7.567 7.261 1 U 1.895e+06 2.78e+03 a 0 64 65 0
273 7.604 7.603 1 U 2.209e+07 1.78e+05 a 0 58 58 0
274 7.192 7.192 1 U 5.456e+07 1.63e+05 a 0 62 62 0
275 7.192 7.604 1 U 2.273e+06 6.92e+03 a 0 62 58 0
276 7.604 7.192 1 U 1.999e+06 2.88e+03 a 0 58 62 0
277 6.686 7.604 1 U 1.847e+05 1.87e+03 a 0 113 58 0
278 7.605 6.686 1 U 1.905e+05 1.64e+03 a 0 58 113 0
279 6.279 7.603 1 U 4.369e+05 1.72e+03 a 0 68 58 0
280 7.603 6.279 1 U 2.904e+05 1.88e+03 a 0 58 68 0
281 4.181 7.603 1 U 2.113e+05 1.65e+03 a 0 46 58 0
282 7.603 4.181 1 U 1.748e+05 2.07e+03 a 0 58 46 0
283 3.065 7.603 1 U 9.418e+05 1.93e+03 a 0 48 58 0
284 2.914 7.600 1 U 1.200e+05 2.04e+03 a 0 44 58 0
285 7.604 3.067 1 U 5.243e+05 1.82e+03 a 0 58 48 0
286 7.602 2.914 1 U 8.993e+04 2.23e+03 a 0 58 44 0
287 8.182 6.266 1 U 7.042e+05 1.83e+03 a 0 94 68 0
288 7.132 6.272 1 U 1.501e+05 2.09e+03 a 0 114 68 0
289 7.337 6.277 1 U 2.020e+05 2.16e+03 a 0 57 68 0
290 7.137 6.686 1 U 4.565e+06 2.94e+03 a 0 114 113 0
291 8.411 5.357 1 U 4.796e+05 1.87e+04 a 0 117 119 0
292 8.558 5.586 1 U 3.016e+05 2.08e+03 a 0 12 14 0
293 8.391 4.444 1 U 2.967e+05 2.11e+03 a 0 126 128 0
296 8.411 3.070 1 U 4.983e+05 2.04e+03 a 0 117 99 0
297 8.182 3.068 1 U 7.318e+05 1.87e+03 a 0 94 99 0
299 8.182 2.919 1 U 1.132e+06 1.99e+03 a 0 94 98 0
301 7.257 1.017 1 U 8.716e+05 2.16e+03 a 0 0 141 0
302 7.136 3.077 1 U 1.349e+06 2.25e+03 a 0 114 99 0
303 7.135 2.924 1 U 1.312e+06 2.09e+03 a 0 114 98 0
304 5.579 8.391 1 U 5.255e+05 1.70e+03 a 0 14 126 0
305 8.391 5.599 1 U 1.809e+05 5.08e+03 a 0 126 14 0
306 2.416 7.571 1 U 9.518e+04 2.30e+03 a 0 84 64 0
308 -0.249 7.135 1 U 1.126e+05 2.08e+03 a 0 76 114 0
309 4.181 3.747 1 U 8.633e+05 1.89e+03 a 0 46 49 0
311 3.748 4.181 1 U 1.183e+06 1.62e+03 a 0 49 46 0
313 3.750 3.747 1 U 9.007e+06 8.08e+03 a 0 49 49 0
314 5.580 5.580 1 U 1.123e+07 1.97e+03 a 0 14 14 0
315 5.580 5.357 1 U 2.663e+06 1.83e+03 a 0 14 119 0
316 3.748 7.136 1 U 1.962e+05 2.10e+03 a 0 49 114 0
317 3.749 7.260 1 U 2.624e+05 2.00e+03 a 0 49 0 0
318 3.748 7.337 1 U 3.464e+05 1.16e+03 a 0 49 57 0
319 7.337 3.748 1 U 1.672e+05 2.42e+03 a 0 57 49 0
320 3.749 7.603 1 U 9.577e+05 1.68e+03 a 0 49 58 0
321 7.603 3.748 1 U 5.381e+05 1.76e+03 a 0 58 49 0
323 6.275 6.281 1 U 1.283e+07 5.20e+05 a 0 68 68 0
324 3.750 6.275 1 U 1.844e+06 1.84e+03 a 0 49 68 0
325 6.275 3.749 1 U 1.533e+06 1.83e+03 a 0 68 49 0
326 3.075 3.751 1 U 4.778e+06 2.30e+03 a 0 48 49 0
327 3.751 3.074 1 U 5.216e+06 2.24e+03 a 0 49 48 0
328 2.914 3.743 1 U 2.328e+05 2.42e+03 a 0 0 49 0
329 3.744 2.914 1 U 3.981e+05 2.03e+03 a 0 49 0 0
330 4.045 4.044 1 U 2.095e+07 2.03e+04 a 0 70 70 0
331 0.040 7.135 1 U 6.850e+04 2.26e+03 a 0 77 114 0
332 0.040 7.337 1 U 5.650e+04 2.10e+03 a 0 77 57 0
333 -0.249 7.337 1 U 5.571e+04 2.05e+03 a 0 76 57 0
334 5.580 7.264 1 U 6.868e+04 2.56e+03 a 0 14 40 0
336 2.918 7.260 1 U 6.543e+05 3.14e+03 a 0 0 0 0
337 2.830 7.261 1 U 2.252e+05 3.62e+03 a 0 8 40 0
339 3.050 7.194 1 U 1.786e+05 2.33e+03 a 0 0 62 0
340 6.270 2.921 1 U 1.005e+05 2.22e+03 a 0 68 0 0
341 3.749 8.183 1 U 2.159e+05 2.17e+03 a 0 49 94 0
342 0.040 7.607 1 U 0.000e+00 0.00e+00 - 0 77 58 0
343 0.040 8.183 1 U 0.000e+00 0.00e+00 - 0 77 94 0
344 -0.249 8.183 1 U 0.000e+00 0.00e+00 - 0 76 94 0
345 -0.249 10.250 1 U 0.000e+00 0.00e+00 - 0 76 61 0
346 1.029 4.044 1 U 0.000e+00 0.00e+00 - 0 82 70 0
348 1.029 7.576 1 U 0.000e+00 0.00e+00 - 0 82 64 0
349 1.029 10.249 1 U 0.000e+00 0.00e+00 - 0 82 61 0
350 1.011 7.193 1 U 0.000e+00 0.00e+00 - 0 141 41 0
351 1.029 7.253 1 U 0.000e+00 0.00e+00 - 0 82 0 0
;
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 HN . . 14 ppm . . . 4.76 . . 34319 1
2 . . H 1 HN . . 14 ppm . . . 4.76 . . 34319 1
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