data_7001
save_study_list
_Study_list.Sf_category study_list
_Study_list.Sf_framecode study_list
_Study_list.Entry_ID 7001
_Study_list.ID 1
loop_
_Study_keyword.Study_ID
_Study_keyword.Keyword
_Study_keyword.Entry_ID
_Study_keyword.Study_list_ID
. Antibody 7001 1
. b-Catenin 7001 1
. NMR 7001 1
. peptide 7001 1
. STD 7001 1
. structure 7001 1
. TRNOE 7001 1
stop_
save_
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 7001
_Entry.Title
;
Structure of the Phosphorylation Motif of the oncogenic Protein beta-Catenin
Recognized By a Selective Monoclonal Antibody
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2006-02-22
_Entry.Accession_date 2006-02-22
_Entry.Last_release_date 2006-10-19
_Entry.Original_release_date 2006-10-19
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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.Entry_ID
1 Simon Megy . . . 7001
2 Gildas Bertho . . . 7001
3 Josyane Gharbi-Benarous . . . 7001
4 Francoise Baleux . . . 7001
5 Richard Benarous . . . 7001
6 Jean-Pierre Girault . . . 7001
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 7001
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 171 7001
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 . . 2006-10-19 2006-02-22 original author . 7001
stop_
save_
###############
# Citations #
###############
save_Publi_1
_Citation.Sf_category citations
_Citation.Sf_framecode Publi_1
_Citation.Entry_ID 7001
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16996060
_Citation.Full_citation .
_Citation.Title
;
STD and TRNOESY NMR Studies for the Epitope Mapping of the Phosphorylation
Motif of the oncogenic Protein beta-Catenin Recognized By a Selective
Monoclonal Antibody
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'FEBS Lett.'
_Citation.Journal_name_full .
_Citation.Journal_volume 580
_Citation.Journal_issue 22
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 5411
_Citation.Page_last 5422
_Citation.Year 2006
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Simon Megy . . . 7001 1
2 Gildas Bertho . . . 7001 1
3 Josyane Gharbi-Benarous . . . 7001 1
4 Francoise Baleux . . . 7001 1
5 Richard Benarous . . . 7001 1
6 Jean-Pierre Girault . . . 7001 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 7001
_Assembly.ID 1
_Assembly.Name 'P-beta-Cat 19-44'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites no
_Assembly.Molecules_in_chemical_exchange yes
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_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 'P-beta-Cat 19-44' 1 $P-beta-Cat_19-44 . . yes native yes yes . . . 7001 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
. PDB 2G57 . . . . . . 7001 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_P-beta-Cat_19-44
_Entity.Sf_category entity
_Entity.Sf_framecode P-beta-Cat_19-44
_Entity.Entry_ID 7001
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'P-beta-Cat peptide'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XKAAVSHWQQQSYLDXGIHX
GATTTAPX
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details
;
Two phosphorylated serines (SEP) are present in the sequence at positions 15
and 19: DpSIHpS
;
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 28
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2014-05-12
loop_
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
no PDB 1P22 . "Structure Of A Beta-Trcp1-Skp1-Beta-Catenin Complex: Destruction Motif Binding And Lysine Specificity On The Scfbeta-Trcp1 Ubiq" . . . . . 92.31 26 100.00 100.00 2.54e-05 . . . . 7001 1
no PDB 2G57 . "Structure Of The Phosphorylation Motif Of The Oncogenic Protein Beta-Catenin Recognized By A Selective Monoclonal Antibody" . . . . . 92.31 28 100.00 100.00 2.56e-05 . . . . 7001 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 18 ACE . 7001 1
2 19 LYS . 7001 1
3 20 ALA . 7001 1
4 21 ALA . 7001 1
5 22 VAL . 7001 1
6 23 SER . 7001 1
7 24 HIS . 7001 1
8 25 TRP . 7001 1
9 26 GLN . 7001 1
10 27 GLN . 7001 1
11 28 GLN . 7001 1
12 29 SER . 7001 1
13 30 TYR . 7001 1
14 31 LEU . 7001 1
15 32 ASP . 7001 1
16 33 SEP . 7001 1
17 34 GLY . 7001 1
18 35 ILE . 7001 1
19 36 HIS . 7001 1
20 37 SEP . 7001 1
21 38 GLY . 7001 1
22 39 ALA . 7001 1
23 40 THR . 7001 1
24 41 THR . 7001 1
25 42 THR . 7001 1
26 43 ALA . 7001 1
27 44 PRO . 7001 1
28 45 NH2 . 7001 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
. ACE 1 1 7001 1
. LYS 2 2 7001 1
. ALA 3 3 7001 1
. ALA 4 4 7001 1
. VAL 5 5 7001 1
. SER 6 6 7001 1
. HIS 7 7 7001 1
. TRP 8 8 7001 1
. GLN 9 9 7001 1
. GLN 10 10 7001 1
. GLN 11 11 7001 1
. SER 12 12 7001 1
. TYR 13 13 7001 1
. LEU 14 14 7001 1
. ASP 15 15 7001 1
. SEP 16 16 7001 1
. GLY 17 17 7001 1
. ILE 18 18 7001 1
. HIS 19 19 7001 1
. SEP 20 20 7001 1
. GLY 21 21 7001 1
. ALA 22 22 7001 1
. THR 23 23 7001 1
. THR 24 24 7001 1
. THR 25 25 7001 1
. ALA 26 26 7001 1
. PRO 27 27 7001 1
. NH2 28 28 7001 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 7001
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $P-beta-Cat_19-44 . 9606 . no . Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7001 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 7001
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $P-beta-Cat_19-44 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7001 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ACE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ACE
_Chem_comp.Entry_ID 7001
_Chem_comp.ID ACE
_Chem_comp.Provenance .
_Chem_comp.Name 'ACETYL GROUP'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code ACE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces ACU
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ACE
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C2 H4 O'
_Chem_comp.Formula_weight 44.053
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 30 12:06:44 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC=O SMILES CACTVS 3.341 7001 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 7001 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 7001 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7001 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 7001 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 7001 ACE
O=CC SMILES ACDLabs 10.04 7001 ACE
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
acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 7001 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7001 ACE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 7001 ACE
O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 7001 ACE
CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 7001 ACE
H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 7001 ACE
H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 7001 ACE
H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 7001 ACE
H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 7001 ACE
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 . DOUB C O no N 1 . 7001 ACE
2 . SING C CH3 no N 2 . 7001 ACE
3 . SING C H no N 3 . 7001 ACE
4 . SING CH3 H1 no N 4 . 7001 ACE
5 . SING CH3 H2 no N 5 . 7001 ACE
6 . SING CH3 H3 no N 6 . 7001 ACE
stop_
save_
save_chem_comp_SEP
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_SEP
_Chem_comp.Entry_ID 7001
_Chem_comp.ID SEP
_Chem_comp.Provenance .
_Chem_comp.Name PHOSPHOSERINE
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code SEP
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code S
_Chem_comp.Three_letter_code SEP
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID SER
_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 PHOSPHONOSERINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H8 N O6 P'
_Chem_comp.Formula_weight 185.072
_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 1BX6
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 30 12:10:03 2011
;
_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
BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 7001 SEP
C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 7001 SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7001 SEP
InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 7001 SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 7001 SEP
N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 7001 SEP
O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 7001 SEP
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-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7001 SEP
O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 7001 SEP
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 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 7001 SEP
CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 7001 SEP
CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 7001 SEP
OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 7001 SEP
C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 7001 SEP
O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 7001 SEP
OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 7001 SEP
P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 7001 SEP
O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 7001 SEP
O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 7001 SEP
O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 7001 SEP
H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 7001 SEP
H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 7001 SEP
HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 7001 SEP
HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 7001 SEP
HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 7001 SEP
HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 7001 SEP
HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 7001 SEP
HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 7001 SEP
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 no N 1 . 7001 SEP
2 . SING N H no N 2 . 7001 SEP
3 . SING N H2 no N 3 . 7001 SEP
4 . SING CA CB no N 4 . 7001 SEP
5 . SING CA C no N 5 . 7001 SEP
6 . SING CA HA no N 6 . 7001 SEP
7 . SING CB OG no N 7 . 7001 SEP
8 . SING CB HB2 no N 8 . 7001 SEP
9 . SING CB HB3 no N 9 . 7001 SEP
10 . SING OG P no N 10 . 7001 SEP
11 . DOUB C O no N 11 . 7001 SEP
12 . SING C OXT no N 12 . 7001 SEP
13 . SING OXT HXT no N 13 . 7001 SEP
14 . DOUB P O1P no N 14 . 7001 SEP
15 . SING P O2P no N 15 . 7001 SEP
16 . SING P O3P no N 16 . 7001 SEP
17 . SING O2P HOP2 no N 17 . 7001 SEP
18 . SING O3P HOP3 no N 18 . 7001 SEP
stop_
save_
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 7001
_Chem_comp.ID NH2
_Chem_comp.Provenance .
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2008-10-14
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'H2 N'
_Chem_comp.Formula_weight 16.023
_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 2FLY
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Aug 30 12:16:40 2011
;
_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
InChI=1/H3N/h1H3 InChI InChI 1.02b 7001 NH2
N SMILES ACDLabs 10.04 7001 NH2
[NH2] SMILES CACTVS 3.341 7001 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7001 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 7001 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7001 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7001 NH2
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
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 7001 NH2
l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7001 NH2
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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7001 NH2
HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7001 NH2
HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7001 NH2
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 HN1 no N 1 . 7001 NH2
2 . SING N HN2 no N 2 . 7001 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 7001
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 'P-beta-Cat peptide' 'not labeled' . . 1 $P-beta-Cat_19-44 . protein 2 . . mM 0.1 . . . 7001 1
2 'Phosphate buffer' . . . . . . buffer . . . mM . . . . 7001 1
stop_
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode conditions_1
_Sample_condition_list.Entry_ID 7001
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.2 . pH 7001 1
temperature 278 . K 7001 1
stop_
save_
############################
# Computer software used #
############################
save_X-WIN_NMR
_Software.Sf_category software
_Software.Sf_framecode X-WIN_NMR
_Software.Entry_ID 7001
_Software.ID 1
_Software.Name X-WIN-NMR
_Software.Version 3.5
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Biospin Bruker'
;
34, rue de l'industrie
BP 10002
67166 Wissembourg Cedex
Tel. +33 (0)3 88 73 68 00
Fax +33 (0)3 88 73 68 79
;
bruker@bruker.fr
7001
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 7001 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Avance_500
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Avance_500
_NMR_spectrometer.Entry_ID 7001
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details '5mm TXI 1H/13C/15N probe with Z-Gradient field'
_NMR_spectrometer.Manufacturer 'Biospin Bruker'
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
#############################
# NMR applied experiments #
#############################
save_NMR_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode NMR_experiment_list
_Experiment_list.Entry_ID 7001
_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 NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $Avance_500 . . . . . . . . . . . . . . . . 7001 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_referencing
_Chem_shift_reference.Entry_ID 7001
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . 1 $Publi_1 . . 1 $Publi_1 7001 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 7001
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_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 $sample_1 isotropic 7001 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 ACE H1 H 1 2.035 0.01 1 . . . . . 19 LYS HA# . 7001 1
2 . 1 1 1 1 ACE H2 H 1 2.035 0.01 1 . . . . . 19 LYS HA# . 7001 1
3 . 1 1 1 1 ACE H3 H 1 2.035 0.01 1 . . . . . 19 LYS HA# . 7001 1
4 . 1 1 2 2 LYS H H 1 8.416 0.01 1 . . . . . 19 LYS H . 7001 1
5 . 1 1 2 2 LYS HA H 1 4.249 0.01 1 . . . . . 19 LYS HA . 7001 1
6 . 1 1 2 2 LYS HB2 H 1 1.808 0.01 2 . . . . . 19 LYS QB . 7001 1
7 . 1 1 2 2 LYS HB3 H 1 1.808 0.01 2 . . . . . 19 LYS QB . 7001 1
8 . 1 1 2 2 LYS HG2 H 1 1.458 0.01 2 . . . . . 19 LYS QG . 7001 1
9 . 1 1 2 2 LYS HG3 H 1 1.458 0.01 2 . . . . . 19 LYS QG . 7001 1
10 . 1 1 2 2 LYS HD2 H 1 1.707 0.01 2 . . . . . 19 LYS QD . 7001 1
11 . 1 1 2 2 LYS HD3 H 1 1.707 0.01 2 . . . . . 19 LYS QD . 7001 1
12 . 1 1 2 2 LYS HE2 H 1 3.000 0.01 2 . . . . . 19 LYS HE# . 7001 1
13 . 1 1 2 2 LYS HE3 H 1 3.000 0.01 2 . . . . . 19 LYS HE# . 7001 1
14 . 1 1 3 3 ALA H H 1 8.522 0.01 1 . . . . . 20 ALA H . 7001 1
15 . 1 1 3 3 ALA HA H 1 4.287 0.01 1 . . . . . 20 ALA HA . 7001 1
16 . 1 1 3 3 ALA HB1 H 1 1.390 0.01 2 . . . . . 20 ALA QB . 7001 1
17 . 1 1 3 3 ALA HB2 H 1 1.390 0.01 2 . . . . . 20 ALA QB . 7001 1
18 . 1 1 3 3 ALA HB3 H 1 1.390 0.01 2 . . . . . 20 ALA QB . 7001 1
19 . 1 1 4 4 ALA H H 1 8.459 0.01 1 . . . . . 21 ALA H . 7001 1
20 . 1 1 4 4 ALA HA H 1 4.315 0.01 1 . . . . . 21 ALA HA . 7001 1
21 . 1 1 4 4 ALA HB1 H 1 1.386 0.01 2 . . . . . 21 ALA HB# . 7001 1
22 . 1 1 4 4 ALA HB2 H 1 1.386 0.01 2 . . . . . 21 ALA HB# . 7001 1
23 . 1 1 4 4 ALA HB3 H 1 1.386 0.01 2 . . . . . 21 ALA HB# . 7001 1
24 . 1 1 5 5 VAL H H 1 8.268 0.01 1 . . . . . 22 VAL H . 7001 1
25 . 1 1 5 5 VAL HA H 1 4.122 0.01 1 . . . . . 22 VAL HA . 7001 1
26 . 1 1 5 5 VAL HB H 1 2.049 0.01 1 . . . . . 22 VAL HB . 7001 1
27 . 1 1 5 5 VAL HG11 H 1 0.931 0.01 2 . . . . . 22 VAL HG1# . 7001 1
28 . 1 1 5 5 VAL HG12 H 1 0.931 0.01 2 . . . . . 22 VAL HG1# . 7001 1
29 . 1 1 5 5 VAL HG13 H 1 0.931 0.01 2 . . . . . 22 VAL HG1# . 7001 1
30 . 1 1 5 5 VAL HG21 H 1 0.892 0.01 2 . . . . . 22 VAL HG2# . 7001 1
31 . 1 1 5 5 VAL HG22 H 1 0.892 0.01 2 . . . . . 22 VAL HG2# . 7001 1
32 . 1 1 5 5 VAL HG23 H 1 0.892 0.01 2 . . . . . 22 VAL HG2# . 7001 1
33 . 1 1 6 6 SER H H 1 8.521 0.01 1 . . . . . 23 SER H . 7001 1
34 . 1 1 6 6 SER HA H 1 4.422 0.01 1 . . . . . 23 SER HA . 7001 1
35 . 1 1 6 6 SER HB2 H 1 3.795 0.01 2 . . . . . 23 SER HB1 . 7001 1
36 . 1 1 6 6 SER HB3 H 1 3.737 0.01 2 . . . . . 23 SER HB2 . 7001 1
37 . 1 1 7 7 HIS H H 1 8.582 0.01 1 . . . . . 24 HIS H . 7001 1
38 . 1 1 7 7 HIS HA H 1 4.626 0.01 1 . . . . . 24 HIS HA . 7001 1
39 . 1 1 7 7 HIS HB2 H 1 3.088 0.01 2 . . . . . 24 HIS HB# . 7001 1
40 . 1 1 7 7 HIS HB3 H 1 3.088 0.01 2 . . . . . 24 HIS HB# . 7001 1
41 . 1 1 7 7 HIS HD2 H 1 7.096 0.01 1 . . . . . 24 HIS HD2 . 7001 1
42 . 1 1 7 7 HIS HE1 H 1 8.155 0.01 1 . . . . . 24 HIS HE1 . 7001 1
43 . 1 1 8 8 TRP H H 1 8.151 0.01 1 . . . . . 25 TRP H . 7001 1
44 . 1 1 8 8 TRP HA H 1 4.567 0.01 1 . . . . . 25 TRP HA . 7001 1
45 . 1 1 8 8 TRP HB2 H 1 3.254 0.01 2 . . . . . 25 TRP HB# . 7001 1
46 . 1 1 8 8 TRP HB3 H 1 3.254 0.01 2 . . . . . 25 TRP HB# . 7001 1
47 . 1 1 8 8 TRP HD1 H 1 7.242 0.01 1 . . . . . 25 TRP HD1 . 7001 1
48 . 1 1 8 8 TRP HE1 H 1 10.243 0.01 1 . . . . . 25 TRP HE1 . 7001 1
49 . 1 1 8 8 TRP HE3 H 1 7.543 0.01 1 . . . . . 25 TRP HE3 . 7001 1
50 . 1 1 8 8 TRP HZ2 H 1 7.488 0.01 1 . . . . . 25 TRP HZ2 . 7001 1
51 . 1 1 8 8 TRP HZ3 H 1 7.151 0.01 1 . . . . . 25 TRP HZ3 . 7001 1
52 . 1 1 8 8 TRP HH2 H 1 7.251 0.01 1 . . . . . 25 TRP HH2 . 7001 1
53 . 1 1 9 9 GLN H H 1 8.141 0.01 1 . . . . . 26 GLN H . 7001 1
54 . 1 1 9 9 GLN HA H 1 4.111 0.01 1 . . . . . 26 GLN HA . 7001 1
55 . 1 1 9 9 GLN HB2 H 1 1.956 0.01 2 . . . . . 26 GLN HB1 . 7001 1
56 . 1 1 9 9 GLN HB3 H 1 1.787 0.01 2 . . . . . 26 GLN HB2 . 7001 1
57 . 1 1 9 9 GLN HG2 H 1 2.106 0.01 2 . . . . . 26 GLN HG# . 7001 1
58 . 1 1 9 9 GLN HG3 H 1 2.106 0.01 2 . . . . . 26 GLN HG# . 7001 1
59 . 1 1 9 9 GLN HE21 H 1 7.512 0.01 1 . . . . . 26 GLN HE21 . 7001 1
60 . 1 1 9 9 GLN HE22 H 1 6.933 0.01 1 . . . . . 26 GLN HE22 . 7001 1
61 . 1 1 10 10 GLN H H 1 8.259 0.01 1 . . . . . 27 GLN H . 7001 1
62 . 1 1 10 10 GLN HA H 1 4.123 0.01 1 . . . . . 27 GLN HA . 7001 1
63 . 1 1 10 10 GLN HB2 H 1 2.048 0.01 2 . . . . . 27 GLN HB1 . 7001 1
64 . 1 1 10 10 GLN HB3 H 1 1.986 0.01 2 . . . . . 27 GLN HB2 . 7001 1
65 . 1 1 10 10 GLN HG2 H 1 2.346 0.01 2 . . . . . 27 GLN HG# . 7001 1
66 . 1 1 10 10 GLN HG3 H 1 2.346 0.01 2 . . . . . 27 GLN HG# . 7001 1
67 . 1 1 10 10 GLN HE21 H 1 7.659 0.01 2 . . . . . 27 GLN HE21 . 7001 1
68 . 1 1 10 10 GLN HE22 H 1 7.012 0.01 2 . . . . . 27 GLN HE22 . 7001 1
69 . 1 1 11 11 GLN H H 1 8.526 0.01 1 . . . . . 28 GLN H . 7001 1
70 . 1 1 11 11 GLN HA H 1 4.286 0.01 1 . . . . . 28 GLN HA . 7001 1
71 . 1 1 11 11 GLN HB2 H 1 2.013 0.01 2 . . . . . 28 GLN HB1 . 7001 1
72 . 1 1 11 11 GLN HB3 H 1 1.963 0.01 2 . . . . . 28 GLN HB2 . 7001 1
73 . 1 1 11 11 GLN HG2 H 1 2.310 0.01 2 . . . . . 28 GLN HG# . 7001 1
74 . 1 1 11 11 GLN HG3 H 1 2.310 0.01 2 . . . . . 28 GLN HG# . 7001 1
75 . 1 1 11 11 GLN HE21 H 1 7.603 0.01 2 . . . . . 28 GLN HE21 . 7001 1
76 . 1 1 11 11 GLN HE22 H 1 6.960 0.01 2 . . . . . 28 GLN HE22 . 7001 1
77 . 1 1 12 12 SER H H 1 8.435 0.01 1 . . . . . 29 SER H . 7001 1
78 . 1 1 12 12 SER HA H 1 4.418 0.01 1 . . . . . 29 SER HA . 7001 1
79 . 1 1 12 12 SER HB2 H 1 3.803 0.01 2 . . . . . 29 SER HB# . 7001 1
80 . 1 1 12 12 SER HB3 H 1 3.803 0.01 2 . . . . . 29 SER HB# . 7001 1
81 . 1 1 13 13 TYR H H 1 8.300 0.01 1 . . . . . 30 TYR H . 7001 1
82 . 1 1 13 13 TYR HA H 1 4.566 0.01 1 . . . . . 30 TYR HA . 7001 1
83 . 1 1 13 13 TYR HB2 H 1 2.959 0.01 2 . . . . . 30 TYR HB1 . 7001 1
84 . 1 1 13 13 TYR HB3 H 1 3.042 0.01 2 . . . . . 30 TYR HB2 . 7001 1
85 . 1 1 13 13 TYR HD1 H 1 7.085 0.01 3 . . . . . 30 TYR HD# . 7001 1
86 . 1 1 13 13 TYR HD2 H 1 7.085 0.01 3 . . . . . 30 TYR HD# . 7001 1
87 . 1 1 13 13 TYR HE1 H 1 6.805 0.01 3 . . . . . 30 TYR HE# . 7001 1
88 . 1 1 13 13 TYR HE2 H 1 6.805 0.01 3 . . . . . 30 TYR HE# . 7001 1
89 . 1 1 14 14 LEU H H 1 8.207 0.01 1 . . . . . 31 LEU H . 7001 1
90 . 1 1 14 14 LEU HA H 1 4.324 0.01 1 . . . . . 31 LEU HA . 7001 1
91 . 1 1 14 14 LEU HB2 H 1 1.547 0.01 2 . . . . . 31 LEU HB# . 7001 1
92 . 1 1 14 14 LEU HB3 H 1 1.547 0.01 2 . . . . . 31 LEU HB# . 7001 1
93 . 1 1 14 14 LEU HG H 1 1.454 0.01 1 . . . . . 31 LEU HG . 7001 1
94 . 1 1 14 14 LEU HD11 H 1 0.891 0.01 2 . . . . . 31 LEU HD1# . 7001 1
95 . 1 1 14 14 LEU HD12 H 1 0.891 0.01 2 . . . . . 31 LEU HD1# . 7001 1
96 . 1 1 14 14 LEU HD13 H 1 0.891 0.01 2 . . . . . 31 LEU HD1# . 7001 1
97 . 1 1 14 14 LEU HD21 H 1 0.833 0.01 2 . . . . . 31 LEU HD2# . 7001 1
98 . 1 1 14 14 LEU HD22 H 1 0.833 0.01 2 . . . . . 31 LEU HD2# . 7001 1
99 . 1 1 14 14 LEU HD23 H 1 0.833 0.01 2 . . . . . 31 LEU HD2# . 7001 1
100 . 1 1 15 15 ASP H H 1 8.219 0.01 1 . . . . . 32 ASP H . 7001 1
101 . 1 1 15 15 ASP HA H 1 4.613 0.01 1 . . . . . 32 ASP HA . 7001 1
102 . 1 1 15 15 ASP HB2 H 1 2.749 0.01 2 . . . . . 32 ASP HB . 7001 1
103 . 1 1 15 15 ASP HB3 H 1 2.749 0.01 2 . . . . . 32 ASP HB . 7001 1
104 . 1 1 16 16 SEP H H 1 9.260 0.01 1 . . . . . 33 SEP H . 7001 1
105 . 1 1 16 16 SEP HA H 1 4.450 0.01 1 . . . . . 33 SEP HA . 7001 1
106 . 1 1 16 16 SEP HB2 H 1 4.181 0.01 2 . . . . . 33 SEP HB1 . 7001 1
107 . 1 1 16 16 SEP HB3 H 1 4.119 0.01 2 . . . . . 33 SEP HB2 . 7001 1
108 . 1 1 17 17 GLY H H 1 8.633 0.01 1 . . . . . 34 GLY H . 7001 1
109 . 1 1 17 17 GLY HA2 H 1 3.930 0.01 2 . . . . . 34 GLY HA# . 7001 1
110 . 1 1 17 17 GLY HA3 H 1 3.930 0.01 2 . . . . . 34 GLY HA# . 7001 1
111 . 1 1 18 18 ILE H H 1 8.068 0.01 1 . . . . . 35 ILE H . 7001 1
112 . 1 1 18 18 ILE HA H 1 4.044 0.01 1 . . . . . 35 ILE HA . 7001 1
113 . 1 1 18 18 ILE HB H 1 1.800 0.01 1 . . . . . 35 ILE HB . 7001 1
114 . 1 1 18 18 ILE HG12 H 1 1.438 0.01 2 . . . . . 35 ILE HG11 . 7001 1
115 . 1 1 18 18 ILE HG13 H 1 1.188 0.01 2 . . . . . 35 ILE HG12 . 7001 1
116 . 1 1 18 18 ILE HG21 H 1 0.824 0.01 2 . . . . . 35 ILE HG2# . 7001 1
117 . 1 1 18 18 ILE HG22 H 1 0.824 0.01 2 . . . . . 35 ILE HG2# . 7001 1
118 . 1 1 18 18 ILE HG23 H 1 0.824 0.01 2 . . . . . 35 ILE HG2# . 7001 1
119 . 1 1 18 18 ILE HD11 H 1 0.824 0.01 2 . . . . . 35 ILE HD1# . 7001 1
120 . 1 1 18 18 ILE HD12 H 1 0.824 0.01 2 . . . . . 35 ILE HD1# . 7001 1
121 . 1 1 18 18 ILE HD13 H 1 0.824 0.01 2 . . . . . 35 ILE HD1# . 7001 1
122 . 1 1 19 19 HIS H H 1 8.794 0.01 1 . . . . . 36 HIS H . 7001 1
123 . 1 1 19 19 HIS HA H 1 4.813 0.01 1 . . . . . 36 HIS HA . 7001 1
124 . 1 1 19 19 HIS HB2 H 1 3.160 0.01 2 . . . . . 36 HIS HB1 . 7001 1
125 . 1 1 19 19 HIS HB3 H 1 3.316 0.01 2 . . . . . 36 HIS HB2 . 7001 1
126 . 1 1 19 19 HIS HD2 H 1 7.228 0.01 1 . . . . . 36 HIS HD2 . 7001 1
127 . 1 1 19 19 HIS HE1 H 1 8.800 0.01 1 . . . . . 36 HIS HE1 . 7001 1
128 . 1 1 20 20 SEP H H 1 9.397 0.01 1 . . . . . 37 SEP H . 7001 1
129 . 1 1 20 20 SEP HA H 1 4.464 0.01 1 . . . . . 37 SEP HA . 7001 1
130 . 1 1 20 20 SEP HB2 H 1 4.103 0.01 2 . . . . . 37 SEP HB# . 7001 1
131 . 1 1 20 20 SEP HB3 H 1 4.103 0.01 2 . . . . . 37 SEP HB# . 7001 1
132 . 1 1 21 21 GLY H H 1 8.772 0.01 1 . . . . . 38 GLY H . 7001 1
133 . 1 1 21 21 GLY HA2 H 1 4.018 0.01 2 . . . . . 38 GLY HA# . 7001 1
134 . 1 1 21 21 GLY HA3 H 1 4.018 0.01 2 . . . . . 38 GLY HA# . 7001 1
135 . 1 1 22 22 ALA H H 1 8.289 0.01 1 . . . . . 39 ALA H . 7001 1
136 . 1 1 22 22 ALA HA H 1 4.417 0.01 1 . . . . . 39 ALA HA . 7001 1
137 . 1 1 22 22 ALA HB1 H 1 1.446 0.01 2 . . . . . 39 ALA HB# . 7001 1
138 . 1 1 22 22 ALA HB2 H 1 1.446 0.01 2 . . . . . 39 ALA HB# . 7001 1
139 . 1 1 22 22 ALA HB3 H 1 1.446 0.01 2 . . . . . 39 ALA HB# . 7001 1
140 . 1 1 23 23 THR H H 1 8.454 0.01 1 . . . . . 40 THR H . 7001 1
141 . 1 1 23 23 THR HA H 1 4.451 0.01 1 . . . . . 40 THR HA . 7001 1
142 . 1 1 23 23 THR HB H 1 4.269 0.01 1 . . . . . 40 THR HB . 7001 1
143 . 1 1 23 23 THR HG21 H 1 1.240 0.01 2 . . . . . 40 THR HG2# . 7001 1
144 . 1 1 23 23 THR HG22 H 1 1.240 0.01 2 . . . . . 40 THR HG2# . 7001 1
145 . 1 1 23 23 THR HG23 H 1 1.240 0.01 2 . . . . . 40 THR HG2# . 7001 1
146 . 1 1 24 24 THR H H 1 8.389 0.01 1 . . . . . 41 THR H . 7001 1
147 . 1 1 24 24 THR HA H 1 4.462 0.01 1 . . . . . 41 THR HA . 7001 1
148 . 1 1 24 24 THR HB H 1 4.262 0.01 1 . . . . . 41 THR HB . 7001 1
149 . 1 1 24 24 THR HG21 H 1 1.221 0.01 2 . . . . . 41 THR HG2# . 7001 1
150 . 1 1 24 24 THR HG22 H 1 1.221 0.01 2 . . . . . 41 THR HG2# . 7001 1
151 . 1 1 24 24 THR HG23 H 1 1.221 0.01 2 . . . . . 41 THR HG2# . 7001 1
152 . 1 1 25 25 THR H H 1 8.357 0.01 1 . . . . . 42 THR H . 7001 1
153 . 1 1 25 25 THR HA H 1 4.329 0.01 1 . . . . . 42 THR HA . 7001 1
154 . 1 1 25 25 THR HB H 1 4.174 0.01 1 . . . . . 42 THR HB . 7001 1
155 . 1 1 25 25 THR HG21 H 1 1.225 0.01 2 . . . . . 42 THR HG2# . 7001 1
156 . 1 1 25 25 THR HG22 H 1 1.225 0.01 2 . . . . . 42 THR HG2# . 7001 1
157 . 1 1 25 25 THR HG23 H 1 1.225 0.01 2 . . . . . 42 THR HG2# . 7001 1
158 . 1 1 26 26 ALA H H 1 8.568 0.01 1 . . . . . 43 ALA H . 7001 1
159 . 1 1 26 26 ALA HA H 1 4.608 0.01 1 . . . . . 43 ALA HA . 7001 1
160 . 1 1 26 26 ALA HB1 H 1 1.382 0.01 2 . . . . . 43 ALA HB# . 7001 1
161 . 1 1 26 26 ALA HB2 H 1 1.382 0.01 2 . . . . . 43 ALA HB# . 7001 1
162 . 1 1 26 26 ALA HB3 H 1 1.382 0.01 2 . . . . . 43 ALA HB# . 7001 1
163 . 1 1 27 27 PRO HA H 1 4.385 0.01 1 . . . . . 44 PRO HA . 7001 1
164 . 1 1 27 27 PRO HB2 H 1 2.324 0.01 2 . . . . . 44 PRO HB1 . 7001 1
165 . 1 1 27 27 PRO HB3 H 1 1.960 0.01 2 . . . . . 44 PRO HB2 . 7001 1
166 . 1 1 27 27 PRO HG2 H 1 2.065 0.01 2 . . . . . 44 PRO HG1 . 7001 1
167 . 1 1 27 27 PRO HG3 H 1 2.031 0.01 2 . . . . . 44 PRO HG2 . 7001 1
168 . 1 1 27 27 PRO HD2 H 1 3.821 0.01 2 . . . . . 44 PRO HD1 . 7001 1
169 . 1 1 27 27 PRO HD3 H 1 3.680 0.01 2 . . . . . 44 PRO HD2 . 7001 1
170 . 1 1 28 28 NH2 HN1 H 1 7.791 0.01 2 . . . . . 44 PRO H1 . 7001 1
171 . 1 1 28 28 NH2 HN2 H 1 7.147 0.01 2 . . . . . 44 PRO H2 . 7001 1
stop_
save_