data_17458
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17458
_Entry.Title
;
NMR STRUCTURE OF THYMOSIN ALPHA-1
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2011-02-11
_Entry.Accession_date 2011-02-11
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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 Miguel Elizondo-Riojas . A. . 17458
2 David Gorenstein . G. . 17458
3 David Volk . E. . 17458
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 17458
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
IMMUNOPOTENTIATION . 17458
'LYMPHOCYTE MEMBRANE BINDING PEPTIDE' . 17458
'T-CELL DIFFERENTIATION' . 17458
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17458
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 188 17458
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
3 . . 2012-03-09 2011-02-11 update BMRB 'update entry citation' 17458
2 . . 2012-01-06 2011-02-11 update author 'update chemical shifts' 17458
1 . . 2011-12-08 2011-02-11 original author 'original release' 17458
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2L9I 'BMRB Entry Tracking System' 17458
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 17458
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 22115779
_Citation.Full_citation .
_Citation.Title 'NMR structure of human thymosin alpha-1.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.'
_Citation.Journal_name_full 'Biochemical and biophysical research communications'
_Citation.Journal_volume 416
_Citation.Journal_issue 3-4
_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 356
_Citation.Page_last 361
_Citation.Year 2011
_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 Miguel-Angel Elizondo-Riojas . . . 17458 1
2 Steven Chamow . M. . 17458 1
3 Cynthia Tuthill . W. . 17458 1
4 David Gorenstein . G. . 17458 1
5 David Volk . E. . 17458 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17458
_Assembly.ID 1
_Assembly.Name Thymosin-Alpha1
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_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 Thymosin-Alpha1 1 $Thymosin-Alpha1 A . yes native no no . . . 17458 1
2 ACE 2 $ACE B . yes native no no . . . 17458 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Thymosin-Alpha1
_Entity.Sf_category entity
_Entity.Sf_framecode Thymosin-Alpha1
_Entity.Entry_ID 17458
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Thymosin-Alpha1
_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
;
SDAAVDTSSEITTKDLKEKK
EVVEEAEN
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_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 ACE
_Entity.Nonpolymer_comp_label $chem_comp_ACE
_Entity.Number_of_monomers 28
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state .
_Entity.Src_method man
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 3070.300
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_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
1 no BMRB 19901 . Thymosin_alpha_1_polypeptide . . . . . 100.00 29 100.00 100.00 2.25e-07 . . . . 17458 1
2 no PDB 2L9I . "Nmr Structure Of Thymosin Alpha-1" . . . . . 100.00 29 100.00 100.00 2.25e-07 . . . . 17458 1
3 no PDB 2MNQ . "1h, 13c, And 15n Chemical Shift Assignments For Thymosin Alpha 1" . . . . . 100.00 29 100.00 100.00 2.25e-07 . . . . 17458 1
4 no DBJ BAC29913 . "unnamed protein product [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1
5 no DBJ BAC39141 . "unnamed protein product [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1
6 no DBJ BAC40090 . "unnamed protein product [Mus musculus]" . . . . . 100.00 171 100.00 100.00 3.47e-07 . . . . 17458 1
7 no DBJ BAD97325 . "prothymosin, alpha (gene sequence 28) variant [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 2.54e-07 . . . . 17458 1
8 no DBJ BAE20932 . "unnamed protein product [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1
9 no EMBL CAA39028 . "alpha-prothymosin [Rattus rattus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1
10 no EMBL CAA39601 . "prothymosin alpha [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1
11 no EMBL CAH92370 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 110 100.00 100.00 2.70e-07 . . . . 17458 1
12 no GB AAA40758 . "alpha-prothymosin [Rattus norvegicus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1
13 no GB AAA41931 . "prothymosin-alpha [Rattus norvegicus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1
14 no GB AAA41941 . "prothymosin-alpha, partial [Rattus norvegicus]" . . . . . 100.00 87 100.00 100.00 1.59e-07 . . . . 17458 1
15 no GB AAA41942 . "prothymosin-alpha, partial [Rattus norvegicus]" . . . . . 100.00 87 100.00 100.00 1.57e-07 . . . . 17458 1
16 no GB AAA42241 . "prothymosin precursor [Rattus norvegicus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1
17 no PRF 770552A . "thymosin alpha1" . . . . . 100.00 28 100.00 100.00 2.24e-07 . . . . 17458 1
18 no REF NP_001092755 . "prothymosin alpha isoform 1 [Homo sapiens]" . . . . . 100.00 111 100.00 100.00 2.59e-07 . . . . 17458 1
19 no REF NP_001126395 . "prothymosin alpha [Pongo abelii]" . . . . . 100.00 110 100.00 100.00 2.70e-07 . . . . 17458 1
20 no REF NP_001153558 . "prothymosin alpha [Sus scrofa]" . . . . . 100.00 110 100.00 100.00 2.46e-07 . . . . 17458 1
21 no REF NP_001291804 . "prothymosin, alpha [Ailuropoda melanoleuca]" . . . . . 100.00 110 100.00 100.00 2.46e-07 . . . . 17458 1
22 no REF NP_002814 . "prothymosin alpha isoform 2 [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 2.54e-07 . . . . 17458 1
23 no SP P01252 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 110 100.00 100.00 2.46e-07 . . . . 17458 1
24 no SP P06302 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1
25 no SP P06454 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 111 100.00 100.00 2.59e-07 . . . . 17458 1
26 no SP P26350 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1
27 no SP Q5R790 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Thymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminall" . . . . . 100.00 110 100.00 100.00 2.70e-07 . . . . 17458 1
28 no TPG DAA32328 . "TPA: hypothetical protein BOS_2215 [Bos taurus]" . . . . . 100.00 111 100.00 100.00 2.41e-07 . . . . 17458 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 2 SER . 17458 1
2 3 ASP . 17458 1
3 4 ALA . 17458 1
4 5 ALA . 17458 1
5 6 VAL . 17458 1
6 7 ASP . 17458 1
7 8 THR . 17458 1
8 9 SER . 17458 1
9 10 SER . 17458 1
10 11 GLU . 17458 1
11 12 ILE . 17458 1
12 13 THR . 17458 1
13 14 THR . 17458 1
14 15 LYS . 17458 1
15 16 ASP . 17458 1
16 17 LEU . 17458 1
17 18 LYS . 17458 1
18 19 GLU . 17458 1
19 20 LYS . 17458 1
20 21 LYS . 17458 1
21 22 GLU . 17458 1
22 23 VAL . 17458 1
23 24 VAL . 17458 1
24 25 GLU . 17458 1
25 26 GLU . 17458 1
26 27 ALA . 17458 1
27 28 GLU . 17458 1
28 29 ASN . 17458 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
. SER 1 1 17458 1
. ASP 2 2 17458 1
. ALA 3 3 17458 1
. ALA 4 4 17458 1
. VAL 5 5 17458 1
. ASP 6 6 17458 1
. THR 7 7 17458 1
. SER 8 8 17458 1
. SER 9 9 17458 1
. GLU 10 10 17458 1
. ILE 11 11 17458 1
. THR 12 12 17458 1
. THR 13 13 17458 1
. LYS 14 14 17458 1
. ASP 15 15 17458 1
. LEU 16 16 17458 1
. LYS 17 17 17458 1
. GLU 18 18 17458 1
. LYS 19 19 17458 1
. LYS 20 20 17458 1
. GLU 21 21 17458 1
. VAL 22 22 17458 1
. VAL 23 23 17458 1
. GLU 24 24 17458 1
. GLU 25 25 17458 1
. ALA 26 26 17458 1
. GLU 27 27 17458 1
. ASN 28 28 17458 1
stop_
save_
save_ACE
_Entity.Sf_category entity
_Entity.Sf_framecode ACE
_Entity.Entry_ID 17458
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name ACE
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID ACE
_Entity.Nonpolymer_comp_label $chem_comp_ACE
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_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 .
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 . ACE . 17458 2
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 17458
_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 $Thymosin-Alpha1 . 9606 . . 'homo sapiens' human . . Eukaryota Metazoa Homo Sapiens . . . . . . . . . . . . . . . . . . . . . 17458 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 17458
_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 $Thymosin-Alpha1 . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17458 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 17458
_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 2008-10-14
_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 PDBe
_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 Wed Feb 16 16:02:41 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 17458 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17458 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 17458 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17458 ACE
IKHGUXGNUITLKF-UHFFFAOYAB InChIKey InChI 1.02b 17458 ACE
InChI=1/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.02b 17458 ACE
O=CC SMILES ACDLabs 10.04 17458 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 17458 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17458 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 . 17458 ACE
O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17458 ACE
CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17458 ACE
H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17458 ACE
H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17458 ACE
H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17458 ACE
H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17458 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 . 17458 ACE
2 . SING C CH3 no N 2 . 17458 ACE
3 . SING C H no N 3 . 17458 ACE
4 . SING CH3 H1 no N 4 . 17458 ACE
5 . SING CH3 H2 no N 5 . 17458 ACE
6 . SING CH3 H3 no N 6 . 17458 ACE
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 17458
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '40% TRIFLUOROETHANOL'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '10% D2O, 50% H2O'
_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 Thymosin-Alpha1 'natural abundance' . . 1 $Thymosin-Alpha1 . . 28.8 . . mg . . . . 17458 1
2 TFE 'natural abundance' . . . . . . 40 . . % . . . . 17458 1
3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17458 1
4 H2O 'natural abundance' . . . . . . 50 . . % . . . . 17458 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 17458
_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 4.9 . pH 17458 1
pressure 1 . atm 17458 1
temperature 298 . K 17458 1
stop_
save_
############################
# Computer software used #
############################
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 17458
_Software.ID 1
_Software.Name AMBER
_Software.Version 9.0
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17458 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 17458 1
minimization 17458 1
'molecular dynamics' 17458 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 17458
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UnityPlus
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
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 17458
_NMR_spectrometer_list.ID 1
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 spectrometer_1 Varian UnityPlus . 800 . . . 17458 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 17458
_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 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17458 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17458 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 17458
_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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17458 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 17458
_Assigned_chem_shift_list.ID 1
_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 $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err 0.005
_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' . . . 17458 1
2 '2D 1H-1H TOCSY' . . . 17458 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 SER H H 1 8.150 0.005 . 1 . . . A 2 SER H . 17458 1
2 . 1 1 1 1 SER HA H 1 4.487 0.005 . 1 . . . A 2 SER HA . 17458 1
3 . 1 1 1 1 SER HB2 H 1 3.987 0.005 . 2 . . . A 2 SER HB2 . 17458 1
4 . 1 1 1 1 SER HB3 H 1 3.892 0.005 . 2 . . . A 2 SER HB3 . 17458 1
5 . 1 1 2 2 ASP H H 1 8.471 0.005 . 1 . . . A 3 ASP H . 17458 1
6 . 1 1 2 2 ASP HA H 1 4.680 0.005 . 1 . . . A 3 ASP HA . 17458 1
7 . 1 1 2 2 ASP HB2 H 1 2.823 0.005 . 2 . . . A 3 ASP HB2 . 17458 1
8 . 1 1 2 2 ASP HB3 H 1 2.770 0.005 . 2 . . . A 3 ASP HB3 . 17458 1
9 . 1 1 3 3 ALA H H 1 8.127 0.005 . 1 . . . A 4 ALA H . 17458 1
10 . 1 1 3 3 ALA HA H 1 4.335 0.005 . 1 . . . A 4 ALA HA . 17458 1
11 . 1 1 3 3 ALA HB1 H 1 1.468 0.005 . 1 . . . A 4 ALA HB1 . 17458 1
12 . 1 1 3 3 ALA HB2 H 1 1.468 0.005 . 1 . . . A 4 ALA HB2 . 17458 1
13 . 1 1 3 3 ALA HB3 H 1 1.468 0.005 . 1 . . . A 4 ALA HB3 . 17458 1
14 . 1 1 4 4 ALA H H 1 8.112 0.005 . 1 . . . A 5 ALA H . 17458 1
15 . 1 1 4 4 ALA HA H 1 4.358 0.005 . 1 . . . A 5 ALA HA . 17458 1
16 . 1 1 4 4 ALA HB1 H 1 1.490 0.005 . 1 . . . A 5 ALA HB1 . 17458 1
17 . 1 1 4 4 ALA HB2 H 1 1.490 0.005 . 1 . . . A 5 ALA HB2 . 17458 1
18 . 1 1 4 4 ALA HB3 H 1 1.490 0.005 . 1 . . . A 5 ALA HB3 . 17458 1
19 . 1 1 5 5 VAL H H 1 7.840 0.005 . 1 . . . A 6 VAL H . 17458 1
20 . 1 1 5 5 VAL HA H 1 4.090 0.005 . 1 . . . A 6 VAL HA . 17458 1
21 . 1 1 5 5 VAL HB H 1 2.173 0.005 . 1 . . . A 6 VAL HB . 17458 1
22 . 1 1 5 5 VAL HG11 H 1 1.030 0.005 . 2 . . . A 6 VAL HG11 . 17458 1
23 . 1 1 5 5 VAL HG12 H 1 1.030 0.005 . 2 . . . A 6 VAL HG12 . 17458 1
24 . 1 1 5 5 VAL HG13 H 1 1.030 0.005 . 2 . . . A 6 VAL HG13 . 17458 1
25 . 1 1 5 5 VAL HG21 H 1 1.000 0.005 . 2 . . . A 6 VAL HG21 . 17458 1
26 . 1 1 5 5 VAL HG22 H 1 1.000 0.005 . 2 . . . A 6 VAL HG22 . 17458 1
27 . 1 1 5 5 VAL HG23 H 1 1.000 0.005 . 2 . . . A 6 VAL HG23 . 17458 1
28 . 1 1 6 6 ASP H H 1 8.370 0.005 . 1 . . . A 7 ASP H . 17458 1
29 . 1 1 6 6 ASP HA H 1 4.766 0.005 . 1 . . . A 7 ASP HA . 17458 1
30 . 1 1 6 6 ASP HB2 H 1 2.916 0.005 . 2 . . . A 7 ASP HB2 . 17458 1
31 . 1 1 6 6 ASP HB3 H 1 2.829 0.005 . 2 . . . A 7 ASP HB3 . 17458 1
32 . 1 1 7 7 THR H H 1 8.248 0.005 . 1 . . . A 8 THR H . 17458 1
33 . 1 1 7 7 THR HA H 1 4.300 0.005 . 1 . . . A 8 THR HA . 17458 1
34 . 1 1 7 7 THR HB H 1 4.420 0.005 . 1 . . . A 8 THR HB . 17458 1
35 . 1 1 7 7 THR HG21 H 1 1.316 0.005 . 1 . . . A 8 THR HG21 . 17458 1
36 . 1 1 7 7 THR HG22 H 1 1.316 0.005 . 1 . . . A 8 THR HG22 . 17458 1
37 . 1 1 7 7 THR HG23 H 1 1.316 0.005 . 1 . . . A 8 THR HG23 . 17458 1
38 . 1 1 8 8 SER H H 1 8.420 0.005 . 1 . . . A 9 SER H . 17458 1
39 . 1 1 8 8 SER HA H 1 4.380 0.005 . 1 . . . A 9 SER HA . 17458 1
40 . 1 1 8 8 SER HB2 H 1 4.070 0.005 . 2 . . . A 9 SER HB2 . 17458 1
41 . 1 1 8 8 SER HB3 H 1 4.040 0.005 . 2 . . . A 9 SER HB3 . 17458 1
42 . 1 1 9 9 SER H H 1 8.300 0.005 . 1 . . . A 10 SER H . 17458 1
43 . 1 1 9 9 SER HA H 1 4.440 0.005 . 1 . . . A 10 SER HA . 17458 1
44 . 1 1 9 9 SER HB2 H 1 4.060 0.005 . 2 . . . A 10 SER HB2 . 17458 1
45 . 1 1 9 9 SER HB3 H 1 4.000 0.005 . 2 . . . A 10 SER HB3 . 17458 1
46 . 1 1 10 10 GLU H H 1 8.278 0.005 . 1 . . . A 11 GLU H . 17458 1
47 . 1 1 10 10 GLU HA H 1 4.260 0.005 . 1 . . . A 11 GLU HA . 17458 1
48 . 1 1 10 10 GLU HB2 H 1 2.205 0.005 . 1 . . . A 11 GLU HB2 . 17458 1
49 . 1 1 10 10 GLU HB3 H 1 2.205 0.005 . 1 . . . A 11 GLU HB3 . 17458 1
50 . 1 1 10 10 GLU HG2 H 1 2.498 0.005 . 2 . . . A 11 GLU HG2 . 17458 1
51 . 1 1 10 10 GLU HG3 H 1 2.444 0.005 . 2 . . . A 11 GLU HG3 . 17458 1
52 . 1 1 11 11 ILE H H 1 8.090 0.005 . 1 . . . A 12 ILE H . 17458 1
53 . 1 1 11 11 ILE HA H 1 4.013 0.005 . 1 . . . A 12 ILE HA . 17458 1
54 . 1 1 11 11 ILE HB H 1 2.003 0.005 . 1 . . . A 12 ILE HB . 17458 1
55 . 1 1 11 11 ILE HG12 H 1 1.710 0.005 . 2 . . . A 12 ILE HG12 . 17458 1
56 . 1 1 11 11 ILE HG13 H 1 1.298 0.005 . 2 . . . A 12 ILE HG13 . 17458 1
57 . 1 1 11 11 ILE HG21 H 1 1.018 0.005 . 1 . . . A 12 ILE HG21 . 17458 1
58 . 1 1 11 11 ILE HG22 H 1 1.018 0.005 . 1 . . . A 12 ILE HG22 . 17458 1
59 . 1 1 11 11 ILE HG23 H 1 1.018 0.005 . 1 . . . A 12 ILE HG23 . 17458 1
60 . 1 1 11 11 ILE HD11 H 1 0.938 0.005 . 1 . . . A 12 ILE HD11 . 17458 1
61 . 1 1 11 11 ILE HD12 H 1 0.938 0.005 . 1 . . . A 12 ILE HD12 . 17458 1
62 . 1 1 11 11 ILE HD13 H 1 0.938 0.005 . 1 . . . A 12 ILE HD13 . 17458 1
63 . 1 1 12 12 THR H H 1 8.101 0.005 . 1 . . . A 13 THR H . 17458 1
64 . 1 1 12 12 THR HA H 1 4.260 0.005 . 1 . . . A 13 THR HA . 17458 1
65 . 1 1 12 12 THR HB H 1 4.390 0.005 . 1 . . . A 13 THR HB . 17458 1
66 . 1 1 12 12 THR HG21 H 1 1.348 0.005 . 1 . . . A 13 THR HG21 . 17458 1
67 . 1 1 12 12 THR HG22 H 1 1.348 0.005 . 1 . . . A 13 THR HG22 . 17458 1
68 . 1 1 12 12 THR HG23 H 1 1.348 0.005 . 1 . . . A 13 THR HG23 . 17458 1
69 . 1 1 13 13 THR H H 1 8.059 0.005 . 1 . . . A 14 THR H . 17458 1
70 . 1 1 13 13 THR HA H 1 4.150 0.005 . 1 . . . A 14 THR HA . 17458 1
71 . 1 1 13 13 THR HB H 1 4.370 0.005 . 1 . . . A 14 THR HB . 17458 1
72 . 1 1 13 13 THR HG21 H 1 1.332 0.005 . 1 . . . A 14 THR HG21 . 17458 1
73 . 1 1 13 13 THR HG22 H 1 1.332 0.005 . 1 . . . A 14 THR HG22 . 17458 1
74 . 1 1 13 13 THR HG23 H 1 1.332 0.005 . 1 . . . A 14 THR HG23 . 17458 1
75 . 1 1 14 14 LYS H H 1 7.983 0.005 . 1 . . . A 15 LYS H . 17458 1
76 . 1 1 14 14 LYS HA H 1 4.115 0.005 . 1 . . . A 15 LYS HA . 17458 1
77 . 1 1 14 14 LYS HB2 H 1 1.990 0.005 . 1 . . . A 15 LYS HB2 . 17458 1
78 . 1 1 14 14 LYS HB3 H 1 1.990 0.005 . 1 . . . A 15 LYS HB3 . 17458 1
79 . 1 1 14 14 LYS HG2 H 1 1.590 0.005 . 2 . . . A 15 LYS HG2 . 17458 1
80 . 1 1 14 14 LYS HG3 H 1 1.510 0.005 . 2 . . . A 15 LYS HG3 . 17458 1
81 . 1 1 14 14 LYS HD2 H 1 1.740 0.005 . 1 . . . A 15 LYS HD2 . 17458 1
82 . 1 1 14 14 LYS HD3 H 1 1.740 0.005 . 1 . . . A 15 LYS HD3 . 17458 1
83 . 1 1 14 14 LYS HE2 H 1 3.050 0.005 . 1 . . . A 15 LYS HE2 . 17458 1
84 . 1 1 14 14 LYS HE3 H 1 3.050 0.005 . 1 . . . A 15 LYS HE3 . 17458 1
85 . 1 1 15 15 ASP H H 1 8.197 0.005 . 1 . . . A 16 ASP H . 17458 1
86 . 1 1 15 15 ASP HA H 1 4.559 0.005 . 1 . . . A 16 ASP HA . 17458 1
87 . 1 1 15 15 ASP HB2 H 1 2.890 0.005 . 2 . . . A 16 ASP HB2 . 17458 1
88 . 1 1 15 15 ASP HB3 H 1 2.850 0.005 . 2 . . . A 16 ASP HB3 . 17458 1
89 . 1 1 16 16 LEU H H 1 8.046 0.005 . 1 . . . A 17 LEU H . 17458 1
90 . 1 1 16 16 LEU HA H 1 4.187 0.005 . 1 . . . A 17 LEU HA . 17458 1
91 . 1 1 16 16 LEU HB2 H 1 1.883 0.005 . 4 . . . A 17 LEU HB2 . 17458 1
92 . 1 1 16 16 LEU HB3 H 1 1.714 0.005 . 4 . . . A 17 LEU HB3 . 17458 1
93 . 1 1 16 16 LEU HG H 1 1.817 0.005 . 4 . . . A 17 LEU HG . 17458 1
94 . 1 1 16 16 LEU HD11 H 1 0.984 0.005 . 2 . . . A 17 LEU HD11 . 17458 1
95 . 1 1 16 16 LEU HD12 H 1 0.984 0.005 . 2 . . . A 17 LEU HD12 . 17458 1
96 . 1 1 16 16 LEU HD13 H 1 0.984 0.005 . 2 . . . A 17 LEU HD13 . 17458 1
97 . 1 1 16 16 LEU HD21 H 1 0.951 0.005 . 2 . . . A 17 LEU HD21 . 17458 1
98 . 1 1 16 16 LEU HD22 H 1 0.951 0.005 . 2 . . . A 17 LEU HD22 . 17458 1
99 . 1 1 16 16 LEU HD23 H 1 0.951 0.005 . 2 . . . A 17 LEU HD23 . 17458 1
100 . 1 1 17 17 LYS H H 1 8.240 0.005 . 1 . . . A 18 LYS H . 17458 1
101 . 1 1 17 17 LYS HA H 1 4.054 0.005 . 1 . . . A 18 LYS HA . 17458 1
102 . 1 1 17 17 LYS HB2 H 1 2.000 0.005 . 1 . . . A 18 LYS HB2 . 17458 1
103 . 1 1 17 17 LYS HB3 H 1 2.000 0.005 . 1 . . . A 18 LYS HB3 . 17458 1
104 . 1 1 17 17 LYS HG2 H 1 1.490 0.005 . 1 . . . A 18 LYS HG2 . 17458 1
105 . 1 1 17 17 LYS HG3 H 1 1.490 0.005 . 1 . . . A 18 LYS HG3 . 17458 1
106 . 1 1 17 17 LYS HD2 H 1 1.750 0.005 . 2 . . . A 18 LYS HD2 . 17458 1
107 . 1 1 17 17 LYS HD3 H 1 1.640 0.005 . 2 . . . A 18 LYS HD3 . 17458 1
108 . 1 1 17 17 LYS HE2 H 1 3.030 0.005 . 1 . . . A 18 LYS HE2 . 17458 1
109 . 1 1 17 17 LYS HE3 H 1 3.030 0.005 . 1 . . . A 18 LYS HE3 . 17458 1
110 . 1 1 18 18 GLU H H 1 8.164 0.005 . 1 . . . A 19 GLU H . 17458 1
111 . 1 1 18 18 GLU HA H 1 4.201 0.005 . 1 . . . A 19 GLU HA . 17458 1
112 . 1 1 18 18 GLU HB2 H 1 2.259 0.005 . 2 . . . A 19 GLU HB2 . 17458 1
113 . 1 1 18 18 GLU HB3 H 1 2.199 0.005 . 2 . . . A 19 GLU HB3 . 17458 1
114 . 1 1 18 18 GLU HG2 H 1 2.615 0.005 . 2 . . . A 19 GLU HG2 . 17458 1
115 . 1 1 18 18 GLU HG3 H 1 2.443 0.005 . 2 . . . A 19 GLU HG3 . 17458 1
116 . 1 1 19 19 LYS H H 1 8.096 0.005 . 1 . . . A 20 LYS H . 17458 1
117 . 1 1 19 19 LYS HA H 1 4.144 0.005 . 1 . . . A 20 LYS HA . 17458 1
118 . 1 1 19 19 LYS HB2 H 1 2.007 0.005 . 2 . . . A 20 LYS HB2 . 17458 1
119 . 1 1 19 19 LYS HB3 H 1 1.970 0.005 . 2 . . . A 20 LYS HB3 . 17458 1
120 . 1 1 19 19 LYS HG2 H 1 1.513 0.005 . 2 . . . A 20 LYS HG2 . 17458 1
121 . 1 1 19 19 LYS HG3 H 1 1.334 0.005 . 2 . . . A 20 LYS HG3 . 17458 1
122 . 1 1 19 19 LYS HD2 H 1 1.717 0.005 . 2 . . . A 20 LYS HD2 . 17458 1
123 . 1 1 19 19 LYS HD3 H 1 1.675 0.005 . 2 . . . A 20 LYS HD3 . 17458 1
124 . 1 1 19 19 LYS HE2 H 1 3.030 0.005 . 1 . . . A 20 LYS HE2 . 17458 1
125 . 1 1 19 19 LYS HE3 H 1 3.030 0.005 . 1 . . . A 20 LYS HE3 . 17458 1
126 . 1 1 20 20 LYS H H 1 8.244 0.005 . 1 . . . A 21 LYS H . 17458 1
127 . 1 1 20 20 LYS HA H 1 4.102 0.005 . 1 . . . A 21 LYS HA . 17458 1
128 . 1 1 20 20 LYS HB2 H 1 2.220 0.005 . 2 . . . A 21 LYS HB2 . 17458 1
129 . 1 1 20 20 LYS HB3 H 1 1.990 0.005 . 2 . . . A 21 LYS HB3 . 17458 1
130 . 1 1 20 20 LYS HG2 H 1 1.590 0.005 . 2 . . . A 21 LYS HG2 . 17458 1
131 . 1 1 20 20 LYS HG3 H 1 1.490 0.005 . 2 . . . A 21 LYS HG3 . 17458 1
132 . 1 1 20 20 LYS HD2 H 1 1.960 0.005 . 2 . . . A 21 LYS HD2 . 17458 1
133 . 1 1 20 20 LYS HD3 H 1 1.740 0.005 . 2 . . . A 21 LYS HD3 . 17458 1
134 . 1 1 20 20 LYS HE2 H 1 3.020 0.005 . 1 . . . A 21 LYS HE2 . 17458 1
135 . 1 1 20 20 LYS HE3 H 1 3.020 0.005 . 1 . . . A 21 LYS HE3 . 17458 1
136 . 1 1 21 21 GLU H H 1 8.054 0.005 . 1 . . . A 22 GLU H . 17458 1
137 . 1 1 21 21 GLU HA H 1 4.214 0.005 . 1 . . . A 22 GLU HA . 17458 1
138 . 1 1 21 21 GLU HB2 H 1 2.245 0.005 . 2 . . . A 22 GLU HB2 . 17458 1
139 . 1 1 21 21 GLU HB3 H 1 2.218 0.005 . 2 . . . A 22 GLU HB3 . 17458 1
140 . 1 1 21 21 GLU HG2 H 1 2.582 0.005 . 2 . . . A 22 GLU HG2 . 17458 1
141 . 1 1 21 21 GLU HG3 H 1 2.470 0.005 . 2 . . . A 22 GLU HG3 . 17458 1
142 . 1 1 22 22 VAL H H 1 7.899 0.005 . 1 . . . A 23 VAL H . 17458 1
143 . 1 1 22 22 VAL HA H 1 3.910 0.005 . 1 . . . A 23 VAL HA . 17458 1
144 . 1 1 22 22 VAL HB H 1 2.289 0.005 . 1 . . . A 23 VAL HB . 17458 1
145 . 1 1 22 22 VAL HG11 H 1 1.127 0.005 . 2 . . . A 23 VAL HG11 . 17458 1
146 . 1 1 22 22 VAL HG12 H 1 1.127 0.005 . 2 . . . A 23 VAL HG12 . 17458 1
147 . 1 1 22 22 VAL HG13 H 1 1.127 0.005 . 2 . . . A 23 VAL HG13 . 17458 1
148 . 1 1 22 22 VAL HG21 H 1 1.020 0.005 . 2 . . . A 23 VAL HG21 . 17458 1
149 . 1 1 22 22 VAL HG22 H 1 1.020 0.005 . 2 . . . A 23 VAL HG22 . 17458 1
150 . 1 1 22 22 VAL HG23 H 1 1.020 0.005 . 2 . . . A 23 VAL HG23 . 17458 1
151 . 1 1 23 23 VAL H H 1 7.987 0.005 . 1 . . . A 24 VAL H . 17458 1
152 . 1 1 23 23 VAL HA H 1 3.890 0.005 . 1 . . . A 24 VAL HA . 17458 1
153 . 1 1 23 23 VAL HB H 1 2.222 0.005 . 1 . . . A 24 VAL HB . 17458 1
154 . 1 1 23 23 VAL HG11 H 1 1.090 0.005 . 2 . . . A 24 VAL HG11 . 17458 1
155 . 1 1 23 23 VAL HG12 H 1 1.090 0.005 . 2 . . . A 24 VAL HG12 . 17458 1
156 . 1 1 23 23 VAL HG13 H 1 1.090 0.005 . 2 . . . A 24 VAL HG13 . 17458 1
157 . 1 1 23 23 VAL HG21 H 1 1.004 0.005 . 2 . . . A 24 VAL HG21 . 17458 1
158 . 1 1 23 23 VAL HG22 H 1 1.004 0.005 . 2 . . . A 24 VAL HG22 . 17458 1
159 . 1 1 23 23 VAL HG23 H 1 1.004 0.005 . 2 . . . A 24 VAL HG23 . 17458 1
160 . 1 1 24 24 GLU H H 1 8.273 0.005 . 1 . . . A 25 GLU H . 17458 1
161 . 1 1 24 24 GLU HA H 1 4.210 0.005 . 1 . . . A 25 GLU HA . 17458 1
162 . 1 1 24 24 GLU HB2 H 1 2.250 0.005 . 2 . . . A 25 GLU HB2 . 17458 1
163 . 1 1 24 24 GLU HB3 H 1 2.190 0.005 . 2 . . . A 25 GLU HB3 . 17458 1
164 . 1 1 24 24 GLU HG2 H 1 2.590 0.005 . 2 . . . A 25 GLU HG2 . 17458 1
165 . 1 1 24 24 GLU HG3 H 1 2.470 0.005 . 2 . . . A 25 GLU HG3 . 17458 1
166 . 1 1 25 25 GLU H H 1 8.139 0.005 . 1 . . . A 26 GLU H . 17458 1
167 . 1 1 25 25 GLU HA H 1 4.302 0.005 . 1 . . . A 26 GLU HA . 17458 1
168 . 1 1 25 25 GLU HB2 H 1 2.224 0.005 . 2 . . . A 26 GLU HB2 . 17458 1
169 . 1 1 25 25 GLU HB3 H 1 2.197 0.005 . 2 . . . A 26 GLU HB3 . 17458 1
170 . 1 1 25 25 GLU HG2 H 1 2.648 0.005 . 2 . . . A 26 GLU HG2 . 17458 1
171 . 1 1 25 25 GLU HG3 H 1 2.537 0.005 . 2 . . . A 26 GLU HG3 . 17458 1
172 . 1 1 26 26 ALA H H 1 8.043 0.005 . 1 . . . A 27 ALA H . 17458 1
173 . 1 1 26 26 ALA HA H 1 4.370 0.005 . 1 . . . A 27 ALA HA . 17458 1
174 . 1 1 26 26 ALA HB1 H 1 1.550 0.005 . 1 . . . A 27 ALA HB1 . 17458 1
175 . 1 1 26 26 ALA HB2 H 1 1.550 0.005 . 1 . . . A 27 ALA HB2 . 17458 1
176 . 1 1 26 26 ALA HB3 H 1 1.550 0.005 . 1 . . . A 27 ALA HB3 . 17458 1
177 . 1 1 27 27 GLU H H 1 8.005 0.005 . 1 . . . A 28 GLU H . 17458 1
178 . 1 1 27 27 GLU HA H 1 4.428 0.005 . 1 . . . A 28 GLU HA . 17458 1
179 . 1 1 27 27 GLU HB2 H 1 2.250 0.005 . 2 . . . A 28 GLU HB2 . 17458 1
180 . 1 1 27 27 GLU HB3 H 1 2.100 0.005 . 2 . . . A 28 GLU HB3 . 17458 1
181 . 1 1 27 27 GLU HG2 H 1 2.590 0.005 . 2 . . . A 28 GLU HG2 . 17458 1
182 . 1 1 27 27 GLU HG3 H 1 2.510 0.005 . 2 . . . A 28 GLU HG3 . 17458 1
183 . 1 1 28 28 ASN H H 1 7.842 0.005 . 1 . . . A 29 ASN H . 17458 1
184 . 1 1 28 28 ASN HA H 1 4.620 0.005 . 1 . . . A 29 ASN HA . 17458 1
185 . 1 1 28 28 ASN HB2 H 1 2.870 0.005 . 2 . . . A 29 ASN HB2 . 17458 1
186 . 1 1 28 28 ASN HB3 H 1 2.770 0.005 . 2 . . . A 29 ASN HB3 . 17458 1
187 . 1 1 28 28 ASN HD21 H 1 7.580 0.005 . 2 . . . A 29 ASN HD21 . 17458 1
188 . 1 1 28 28 ASN HD22 H 1 6.760 0.005 . 2 . . . A 29 ASN HD22 . 17458 1
stop_
loop_
_Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
_Ambiguous_atom_chem_shift.Atom_chem_shift_ID
_Ambiguous_atom_chem_shift.Entry_ID
_Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID
1 91 17458 1
1 92 17458 1
1 93 17458 1
stop_
save_