data_11006
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 11006
_Entry.Title
;
The Glycosylated EGF-Like Repeats 12 From Mouse NOTCH-1, NMR, Minimized Average Structure
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2007-08-24
_Entry.Accession_date 2007-08-24
_Entry.Last_release_date 2010-10-22
_Entry.Original_release_date 2010-10-22
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.14
_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 Kazumi Hiruma-Shimizu . H. . 11006
2 Hiroki Shimizu . . . 11006
3 Shin-Ichiro Nishimura . . . 11006
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
. .
;
Division of Advanced Chemical Biology,
Frontier Research Center for Post-Genomic Science and Technology,
Hokkaido University
; . 11006
1 .
;
Drug-Seeds Discovery Research Laboratory, Hokkaido center,
National Institute of Advanced Industrial Science and Technology
; . 11006
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
EGF . 11006
Glycopeptide . 11006
Notch . 11006
'O-linked fucose' . 11006
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 11006
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 262 11006
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 . . 2010-10-22 2007-08-23 original author . 11006
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2RQZ 'BMRB Entry Tracking System' 11006
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 11006
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 20883017
_Citation.Full_citation .
_Citation.Title 'Chemical Synthesis, Folding, and Structural Insights into O-Fucosylated Epidermal Growth Factor-like Repeat 12 of Mouse Notch-1 Receptor'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Am. Chem. Soc.'
_Citation.Journal_name_full 'Journal of the American Chemical Society'
_Citation.Journal_volume 132
_Citation.Journal_issue 42
_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 14857
_Citation.Page_last 14865
_Citation.Year 2010
_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 Kazumi Hiruma-Shimizu . H. . 11006 1
2 Kensaku Hosoguchi . . . 11006 1
3 Yan Liu . . . 11006 1
4 Naoki Fujitani . . . 11006 1
5 Takashi Ohta . . . 11006 1
6 Hiroshi Hinou . . . 11006 1
7 Takahiko Matsushita . . . 11006 1
8 Hiroki Shimizu . . . 11006 1
9 Ten Feizi . . . 11006 1
10 Shin-Ichiro Nishimura . . . 11006 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'EGF-LIKE DOMAIN' 11006 1
FRINGE 11006 1
GLYCOPROTEIN 11006 1
'LIGAND BINDING' 11006 1
NOTCH 11006 1
'O-LINKED FUCOSE' 11006 1
RECEPTOR 11006 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 11006
_Assembly.ID 1
_Assembly.Name 'Extracellular domain of mouse NOTCH 1EGF12'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds yes
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass 4561
_Assembly.Enzyme_commission_number .
_Assembly.Details
;
This extracellular domain of NOTCH-1 protein contains 36 tandem EGF repeats.
Each EGF repeats are numbered from 1 to 36. The EGF12 repeat contains O-linked
fucose at Thr-15.
;
_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 'EGF12 peptide' 1 $mouse_NOTCH-1_EGF12 A . yes native no no . 'signaling receptor' 'The both amido proton of N-terminus and GLU-37 were not observed.' 11006 1
2 'NAG b1-3 FUC' 2 $disaccharide B . yes native no no . 'regulation of NOTCH signal' . 11006 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 'EGF12 peptide' 1 CYS 5 5 SG . 1 'EGF12 peptide' 1 CYS 16 16 SG . . . . . . . . . . 11006 1
2 disulfide single . 1 'EGF12 peptide' 1 CYS 10 10 SG . 1 'EGF12 peptide' 1 CYS 25 25 SG . . . . . . . . . . 11006 1
3 disulfide single . 1 'EGF12 peptide' 1 CYS 27 27 SG . 1 'EGF12 peptide' 1 CYS 36 36 SG . . . . . . . . . . 11006 1
4 coordination single . 1 'EGF12 peptide' 1 THR 15 15 OG1 . 2 'NAG b1-3 FUC' 2 FUC 1 1 C1 . . . . . . . . . . 11006 1
5 coordination single . 2 'NAG b1-3 FUC' 2 FUC 1 1 O3 . 2 'NAG b1-3 FUC' 2 NAG 2 2 C1 . . . . . . . . . . 11006 1
stop_
loop_
_Entity_deleted_atom.ID
_Entity_deleted_atom.Entity_atom_list_ID
_Entity_deleted_atom.Entity_assembly_ID
_Entity_deleted_atom.Entity_ID
_Entity_deleted_atom.Comp_ID
_Entity_deleted_atom.Comp_index_ID
_Entity_deleted_atom.Seq_ID
_Entity_deleted_atom.Atom_ID
_Entity_deleted_atom.Auth_entity_assembly_ID
_Entity_deleted_atom.Auth_seq_ID
_Entity_deleted_atom.Auth_comp_ID
_Entity_deleted_atom.Auth_atom_ID
_Entity_deleted_atom.Entry_ID
_Entity_deleted_atom.Assembly_ID
. . 2 2 FUC 1 1 HO3 . 1 FUC HO3 11006 1
. . 2 2 NAG 2 2 HO1 . 2 NAG HO1 11006 1
. . 1 1 CYS 36 36 HG . 36 CYS HG 11006 1
. . 2 2 FUC 1 1 HO1,O1 . 1 FUC HO1,O1 11006 1
. . 1 1 CYS 25 25 HG . 25 CYS HG 11006 1
. . 1 1 CYS 27 27 HG . 27 CYS HG 11006 1
. . 1 1 THR 15 15 HG1 . 15 THR HG1 11006 1
. . 1 1 CYS 16 16 HG . 16 CYS HG 11006 1
. . 1 1 CYS 5 5 HG . 5 CYS HG 11006 1
. . 1 1 CYS 10 10 HG . 10 CYS HG 11006 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 2RQZ . . 'solution NMR' . 'Structure solution from this entry.' . 11006 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'cell surface receptor' 11006 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_mouse_NOTCH-1_EGF12
_Entity.Sf_category entity
_Entity.Sf_framecode mouse_NOTCH-1_EGF12
_Entity.Entry_ID 11006
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name mouse_NOTCH-1_EGF12
_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
;
DVNECISNPCQNDATCLDQI
GEFQCICMPGYEGVYCEX
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details 'The carboxylgroup of C terminus I38 is amidated. -COONH2'
_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 38
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4211.66
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-26
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 17527 . NEUROGENIC_LOCUS_NOTCH_HOMOLOG_PROTEIN_1_EGF12_domain . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1
2 no BMRB 17528 . NEUROGENIC_LOCUS_NOTCH_HOMOLOG_PROTEIN_1_EGF12_domain . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1
3 no PDB 2RQZ . "Structure Of Sugar Modified Epidermal Growth Factor-Like Repeat 12 Of Mouse Notch-1 Receptor" . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1
4 no PDB 2RR0 . "Structure Of Epidermal Growth Factor-Like Repeat 12 Of Mouse Notch-1 Receptor" . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1
5 no PDB 2RR2 . "Structure Of O-Fucosylated Epidermal Growth Factor-Like Repeat 12 Of Mouse Notch-1 Receptor" . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'signaling receptor' 11006 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 . ASP . 11006 1
2 . VAL . 11006 1
3 . ASN . 11006 1
4 . GLU . 11006 1
5 . CYS . 11006 1
6 . ILE . 11006 1
7 . SER . 11006 1
8 . ASN . 11006 1
9 . PRO . 11006 1
10 . CYS . 11006 1
11 . GLN . 11006 1
12 . ASN . 11006 1
13 . ASP . 11006 1
14 . ALA . 11006 1
15 . THR . 11006 1
16 . CYS . 11006 1
17 . LEU . 11006 1
18 . ASP . 11006 1
19 . GLN . 11006 1
20 . ILE . 11006 1
21 . GLY . 11006 1
22 . GLU . 11006 1
23 . PHE . 11006 1
24 . GLN . 11006 1
25 . CYS . 11006 1
26 . ILE . 11006 1
27 . CYS . 11006 1
28 . MET . 11006 1
29 . PRO . 11006 1
30 . GLY . 11006 1
31 . TYR . 11006 1
32 . GLU . 11006 1
33 . GLY . 11006 1
34 . VAL . 11006 1
35 . TYR . 11006 1
36 . CYS . 11006 1
37 . GLU . 11006 1
38 . ILE_NH2 . 11006 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. ASP 1 1 11006 1
. VAL 2 2 11006 1
. ASN 3 3 11006 1
. GLU 4 4 11006 1
. CYS 5 5 11006 1
. ILE 6 6 11006 1
. SER 7 7 11006 1
. ASN 8 8 11006 1
. PRO 9 9 11006 1
. CYS 10 10 11006 1
. GLN 11 11 11006 1
. ASN 12 12 11006 1
. ASP 13 13 11006 1
. ALA 14 14 11006 1
. THR 15 15 11006 1
. CYS 16 16 11006 1
. LEU 17 17 11006 1
. ASP 18 18 11006 1
. GLN 19 19 11006 1
. ILE 20 20 11006 1
. GLY 21 21 11006 1
. GLU 22 22 11006 1
. PHE 23 23 11006 1
. GLN 24 24 11006 1
. CYS 25 25 11006 1
. ILE 26 26 11006 1
. CYS 27 27 11006 1
. MET 28 28 11006 1
. PRO 29 29 11006 1
. GLY 30 30 11006 1
. TYR 31 31 11006 1
. GLU 32 32 11006 1
. GLY 33 33 11006 1
. VAL 34 34 11006 1
. TYR 35 35 11006 1
. CYS 36 36 11006 1
. GLU 37 37 11006 1
. ILE_NH2 38 38 11006 1
stop_
save_
save_disaccharide
_Entity.Sf_category entity
_Entity.Sf_framecode disaccharide
_Entity.Entry_ID 11006
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name disaccharide
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polysaccharide(D)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code XX
_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 .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 2
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_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 . FUC . 11006 2
2 . NAG . 11006 2
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
. FUC 1 1 11006 2
. NAG 2 2 11006 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 11006
_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 $mouse_NOTCH-1_EGF12 . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus BALB/c . . . . . . . . . . . . . . . . . NP_032740 . . 11006 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 11006
_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 $mouse_NOTCH-1_EGF12 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Details are included in the publication.' . . 11006 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ILE_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ILE_NH2
_Chem_comp.Entry_ID 11006
_Chem_comp.ID ILE_NH2
_Chem_comp.Provenance .
_Chem_comp.Name 'L-ISOLEUCINAMIDE AMIDE'
_Chem_comp.Type 'L-peptide linking'
_Chem_comp.BMRB_code ILE_NH2
_Chem_comp.PDB_code .
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code .
_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 ILE
_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 no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H13 N2 O1'
_Chem_comp.Formula_weight 129.180
_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 .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
ILE abbreviation 11006 ILE_NH2
'L-ISOLEUCINAMIDE AMIDE' common 11006 ILE_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
C . C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
CA . CA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
CB . CB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
CD1 . CD1 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
CG1 . CG1 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
CG2 . CG2 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
H . H . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HA . HA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HB . HB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HD11 . HD11 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HD12 . HD12 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HD13 . HD13 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HG12 . HG12 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HG13 . HG13 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HG21 . HG21 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HG22 . HG22 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HG23 . HG23 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HT1 . HT1 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
HT2 . HT2 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
N . N . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
NT . NT . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2
O . O . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_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 CA . . . . 11006 ILE_NH2
2 . SING N H . . . . 11006 ILE_NH2
3 . SING CA C . . . . 11006 ILE_NH2
4 . SING CA CB . . . . 11006 ILE_NH2
5 . SING CA HA . . . . 11006 ILE_NH2
6 . DOUB C O . . . . 11006 ILE_NH2
7 . SING CB CG1 . . . . 11006 ILE_NH2
8 . SING CB CG2 . . . . 11006 ILE_NH2
9 . SING CB HB . . . . 11006 ILE_NH2
10 . SING CG1 CD1 . . . . 11006 ILE_NH2
11 . SING CG1 HG12 . . . . 11006 ILE_NH2
12 . SING CG1 HG13 . . . . 11006 ILE_NH2
13 . SING CG2 HG21 . . . . 11006 ILE_NH2
14 . SING CG2 HG22 . . . . 11006 ILE_NH2
15 . SING CG2 HG23 . . . . 11006 ILE_NH2
16 . SING CD1 HD11 . . . . 11006 ILE_NH2
17 . SING CD1 HD12 . . . . 11006 ILE_NH2
18 . SING CD1 HD13 . . . . 11006 ILE_NH2
19 . SING C N2 . . . . 11006 ILE_NH2
20 . SING NT HT1 . . . . 11006 ILE_NH2
21 . SING NT HT2 . . . . 11006 ILE_NH2
stop_
save_
save_chem_comp_FUC
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_FUC
_Chem_comp.Entry_ID 11006
_Chem_comp.ID FUC
_Chem_comp.Provenance .
_Chem_comp.Name ALPHA-L-FUCOSE
_Chem_comp.Type saccharide
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code FUC
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code FUC
_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 'C6 H12 O5'
_Chem_comp.Formula_weight 164.156
_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 1AX0
_Chem_comp.Processing_site PDBJ
_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 Jun 9 14:11:51 2009
;
_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
CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 11006 FUC
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11006 FUC
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 11006 FUC
C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 11006 FUC
InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.02b 11006 FUC
OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 11006 FUC
SHZGCJCMOBCMKK-SXUWKVJYBB InChIKey InChI 1.02b 11006 FUC
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
(2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11006 FUC
6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 11006 FUC
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
C1 . C1 . . C . . R 0 . . . . . . . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 . . 11006 FUC
C2 . C2 . . C . . S 0 . . . . . . . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 . . 11006 FUC
C3 . C3 . . C . . R 0 . . . . . . . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 . . 11006 FUC
C4 . C4 . . C . . S 0 . . . . . . . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 . . 11006 FUC
C5 . C5 . . C . . S 0 . . . . . . . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 . . 11006 FUC
C6 . C6 . . C . . N 0 . . . . . . . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 . . 11006 FUC
H1 . H1 . . H . . N 0 . . . . . . . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 . . 11006 FUC
H2 . H2 . . H . . N 0 . . . . . . . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 . . 11006 FUC
H3 . H3 . . H . . N 0 . . . . . . . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 . . 11006 FUC
H4 . H4 . . H . . N 0 . . . . . . . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 . . 11006 FUC
H5 . H5 . . H . . N 0 . . . . . . . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 . . 11006 FUC
H61 . H61 . . H . . N 0 . . . . . . . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 . . 11006 FUC
H62 . H62 . . H . . N 0 . . . . . . . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 . . 11006 FUC
H63 . H63 . . H . . N 0 . . . . . . . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 . . 11006 FUC
HO1 . HO1 . . H . . N 0 . . . . . . . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 . . 11006 FUC
HO2 . HO2 . . H . . N 0 . . . . . . . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 . . 11006 FUC
HO3 . HO3 . . H . . N 0 . . . . . . . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 . . 11006 FUC
HO4 . HO4 . . H . . N 0 . . . . . . . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 . . 11006 FUC
O1 . O1 . . O . . N 0 . . . . . . . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 . . 11006 FUC
O2 . O2 . . O . . N 0 . . . . . . . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 . . 11006 FUC
O3 . O3 . . O . . N 0 . . . . . . . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 . . 11006 FUC
O4 . O4 . . O . . N 0 . . . . . . . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 . . 11006 FUC
O5 . O5 . . O . . N 0 . . . . . . . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 . . 11006 FUC
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 C1 C2 . . . . 11006 FUC
2 . SING C1 O1 . . . . 11006 FUC
3 . SING C1 O5 . . . . 11006 FUC
4 . SING C1 H1 . . . . 11006 FUC
5 . SING C2 C3 . . . . 11006 FUC
6 . SING C2 O2 . . . . 11006 FUC
7 . SING C2 H2 . . . . 11006 FUC
8 . SING C3 C4 . . . . 11006 FUC
9 . SING C3 O3 . . . . 11006 FUC
10 . SING C3 H3 . . . . 11006 FUC
11 . SING C4 C5 . . . . 11006 FUC
12 . SING C4 O4 . . . . 11006 FUC
13 . SING C4 H4 . . . . 11006 FUC
14 . SING C5 C6 . . . . 11006 FUC
15 . SING C5 O5 . . . . 11006 FUC
16 . SING C5 H5 . . . . 11006 FUC
17 . SING C6 H61 . . . . 11006 FUC
18 . SING C6 H62 . . . . 11006 FUC
19 . SING C6 H63 . . . . 11006 FUC
20 . SING O1 HO1 . . . . 11006 FUC
21 . SING O2 HO2 . . . . 11006 FUC
22 . SING O3 HO3 . . . . 11006 FUC
23 . SING O4 HO4 . . . . 11006 FUC
stop_
save_
save_chem_comp_NAG
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NAG
_Chem_comp.Entry_ID 11006
_Chem_comp.ID NAG
_Chem_comp.Provenance .
_Chem_comp.Name N-ACETYL-D-GLUCOSAMINE
_Chem_comp.Type D-saccharide
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code NAG
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NAG
_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 'C8 H15 N O6'
_Chem_comp.Formula_weight 221.208
_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 8PCH
_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 Jun 9 15:20:37 2009
;
_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)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.5.0 11006 NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11006 NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 11006 NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.341 11006 NAG
InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1/f/h9H InChI InChI 1.02b 11006 NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 10.04 11006 NAG
OVRNDRQMDRJTHS-HEEJIFACDV InChIKey InChI 1.02b 11006 NAG
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
2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 11006 NAG
N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11006 NAG
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
C1 . C1 . . C . . R 0 . . . . . . . . . . 7.396 . 28.163 . 26.662 . 1.077 -0.385 0.121 . . 11006 NAG
C2 . C2 . . C . . R 0 . . . . . . . . . . 6.973 . 29.233 . 27.644 . -0.208 0.112 0.785 . . 11006 NAG
C3 . C3 . . C . . R 0 . . . . . . . . . . 7.667 . 29.055 . 29.000 . -1.404 -0.254 -0.100 . . 11006 NAG
C4 . C4 . . C . . S 0 . . . . . . . . . . 7.573 . 27.588 . 29.490 . -1.149 0.280 -1.514 . . 11006 NAG
C5 . C5 . . C . . R 0 . . . . . . . . . . 7.902 . 26.592 . 28.373 . 0.208 -0.230 -2.004 . . 11006 NAG
C6 . C6 . . C . . N 0 . . . . . . . . . . 7.599 . 25.173 . 28.797 . 0.455 0.273 -3.428 . . 11006 NAG
C7 . C7 . . C . . N 0 . . . . . . . . . . 6.291 . 31.299 . 26.595 . 0.161 0.067 3.193 . . 11006 NAG
C8 . C8 . . C . . N 0 . . . . . . . . . . 6.684 . 32.649 . 26.036 . 0.006 -0.583 4.543 . . 11006 NAG
H1 . H1 . . H . . N 0 . . . . . . . . . . 8.484 . 28.195 . 26.464 . 1.019 -1.465 -0.017 . . 11006 NAG
H2 . H2 . . H . . N 0 . . . . . . . . . . 5.890 . 29.090 . 27.790 . -0.161 1.194 0.905 . . 11006 NAG
H3 . H3 . . H . . N 0 . . . . . . . . . . 8.647 . 29.493 . 28.952 . -1.514 -1.338 -0.133 . . 11006 NAG
H4 . H4 . . H . . N 0 . . . . . . . . . . 6.562 . 27.373 . 29.853 . -1.143 1.369 -1.495 . . 11006 NAG
H5 . H5 . . H . . N 0 . . . . . . . . . . 8.984 . 26.574 . 28.140 . 0.208 -1.320 -2.001 . . 11006 NAG
H61 . H61 . . H . . N 0 . . . . . . . . . . 8.256 . 24.956 . 29.674 . -0.334 -0.090 -4.085 . . 11006 NAG
H62 . H62 . . H . . N 0 . . . . . . . . . . 7.863 . 24.465 . 27.984 . 0.458 1.363 -3.432 . . 11006 NAG
H81 . H81 . . H . . N 0 . . . . . . . . . . 7.609 . 32.549 . 25.422 . 0.488 0.033 5.301 . . 11006 NAG
H82 . H82 . . H . . N 0 . . . . . . . . . . 6.846 . 33.280 . 26.906 . -1.052 -0.686 4.778 . . 11006 NAG
H83 . H83 . . H . . N 0 . . . . . . . . . . 5.817 . 33.062 . 25.505 . 0.472 -1.569 4.527 . . 11006 NAG
HN2 . HN2 . . H . . N 0 . . . . . . . . . . 8.184 . 30.888 . 26.926 . -0.833 -1.363 2.178 . . 11006 NAG
HO1 . HO1 . . H . . N 0 . . . . . . . . . . 6.941 . 27.691 . 24.802 . 2.982 -0.402 0.502 . . 11006 NAG
HO3 . HO3 . . H . . N 0 . . . . . . . . . . 6.175 . 29.560 . 30.133 . -3.317 0.084 -0.170 . . 11006 NAG
HO4 . HO4 . . H . . N 0 . . . . . . . . . . 8.436 . 26.458 . 30.874 . -1.974 0.176 -3.270 . . 11006 NAG
HO6 . HO6 . . H . . N 0 . . . . . . . . . . 6.162 . 24.598 . 30.028 . 1.835 0.131 -4.788 . . 11006 NAG
N2 . N2 . . N . . N 0 . . . . . . . . . . 7.268 . 30.545 . 27.089 . -0.359 -0.520 2.097 . . 11006 NAG
O1 . O1 . . O . . N 0 . . . . . . . . . . 6.676 . 28.363 . 25.419 . 2.194 -0.073 0.955 . . 11006 NAG
O3 . O3 . . O . . N 0 . . . . . . . . . . 7.038 . 29.909 . 29.947 . -2.596 0.332 0.425 . . 11006 NAG
O4 . O4 . . O . . N 0 . . . . . . . . . . 8.494 . 27.358 . 30.574 . -2.177 -0.177 -2.394 . . 11006 NAG
O5 . O5 . . O . . N 0 . . . . . . . . . . 7.104 . 26.875 . 27.206 . 1.242 0.247 -1.146 . . 11006 NAG
O6 . O6 . . O . . N 0 . . . . . . . . . . 6.232 . 25.040 . 29.165 . 1.719 -0.207 -3.890 . . 11006 NAG
O7 . O7 . . O . . N 0 . . . . . . . . . . 5.114 . 30.936 . 26.562 . 0.754 1.120 3.092 . . 11006 NAG
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 C1 C2 . . . . 11006 NAG
2 . SING C1 O1 . . . . 11006 NAG
3 . SING C1 O5 . . . . 11006 NAG
4 . SING C1 H1 . . . . 11006 NAG
5 . SING C2 C3 . . . . 11006 NAG
6 . SING C2 N2 . . . . 11006 NAG
7 . SING C2 H2 . . . . 11006 NAG
8 . SING C3 C4 . . . . 11006 NAG
9 . SING C3 O3 . . . . 11006 NAG
10 . SING C3 H3 . . . . 11006 NAG
11 . SING C4 C5 . . . . 11006 NAG
12 . SING C4 O4 . . . . 11006 NAG
13 . SING C4 H4 . . . . 11006 NAG
14 . SING C5 C6 . . . . 11006 NAG
15 . SING C5 O5 . . . . 11006 NAG
16 . SING C5 H5 . . . . 11006 NAG
17 . SING C6 O6 . . . . 11006 NAG
18 . SING C6 H61 . . . . 11006 NAG
19 . SING C6 H62 . . . . 11006 NAG
20 . SING C7 C8 . . . . 11006 NAG
21 . SING C7 N2 . . . . 11006 NAG
22 . DOUB C7 O7 . . . . 11006 NAG
23 . SING C8 H81 . . . . 11006 NAG
24 . SING C8 H82 . . . . 11006 NAG
25 . SING C8 H83 . . . . 11006 NAG
26 . SING N2 HN2 . . . . 11006 NAG
27 . SING O1 HO1 . . . . 11006 NAG
28 . SING O3 HO3 . . . . 11006 NAG
29 . SING O4 HO4 . . . . 11006 NAG
30 . SING O6 HO6 . . . . 11006 NAG
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 11006
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'This sample is a glycopeptide.'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'mouse NOTCH-1 EGF12' 'natural abundance' 1 $assembly 1 $mouse_NOTCH-1_EGF12 . . 0.55 . . mM . . . . 11006 1
2 'NAG b1-3 FUC' 'natural abundance' 1 $assembly 2 $disaccharide . . 0.55 . . mM . . . . 11006 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 11006
_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
'ionic strength' 0 . M 11006 1
pH 5.3 . pH 11006 1
pressure 1 . atm 11006 1
temperature 300 . K 11006 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 11006
_Software.ID 1
_Software.Name NMRPipe
_Software.Version 2.4
_Software.Details
;
I used NMRPipe software for data processing then used SPARKY software to assign
the chemical shift.
;
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11006 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 11006 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 11006
_Software.ID 2
_Software.Name SPARKY
_Software.Version 3.110
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 11006 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 11006 2
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 11006
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'with cryo probe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 11006
_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 Bruker Avance . 600 'with cryo probe' . . 11006 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 11006
_Experiment_list.ID 1
_Experiment_list.Details
;
Standard NMR pulse sequences were used for all of experiments. TOCSY sectrum
with MELV-17 sequence was collected with a spin-lock time of 100ms. NOESY
spectra were acquired with a mixing time of 200 and 400ms.
;
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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11006 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11006 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11006 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 11006
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details
;
Digital lock system by Brucker instrument was used to set chemical shift
reference. The DHO signal showed 4.704 ppm at 300K.
;
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 TMS 'methyl protons' . . . . ppm 0 external indirect 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 11006 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 11006
_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 .
_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
;
1H chemicasl shift error derivation came from the resonance list from SPARKY
soft ware.
;
_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 DQF-COSY' . . . 11006 1
2 '2D 1H-1H TOCSY' . . . 11006 1
3 '2D 1H-1H NOESY' . . . 11006 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $SPARKY . . 11006 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 ASP HA H 1 4.198 0.002 . 1 . . . . 1 ASP HA . 11006 1
2 . 1 1 1 1 ASP HB2 H 1 2.736 0.001 . 2 . . . . 1 ASP HB2 . 11006 1
3 . 1 1 1 1 ASP HB3 H 1 2.585 0 . 2 . . . . 1 ASP HB3 . 11006 1
4 . 1 1 2 2 VAL H H 1 8.543 0.002 . 1 . . . . 2 VAL H . 11006 1
5 . 1 1 2 2 VAL HA H 1 4.054 0.002 . 1 . . . . 2 VAL HA . 11006 1
6 . 1 1 2 2 VAL HB H 1 1.983 0.002 . 1 . . . . 2 VAL HB . 11006 1
7 . 1 1 2 2 VAL HG11 H 1 0.823 0.001 . 1 . . . . 2 VAL HG1 . 11006 1
8 . 1 1 2 2 VAL HG12 H 1 0.823 0.001 . 1 . . . . 2 VAL HG1 . 11006 1
9 . 1 1 2 2 VAL HG13 H 1 0.823 0.001 . 1 . . . . 2 VAL HG1 . 11006 1
10 . 1 1 2 2 VAL HG21 H 1 0.823 0.001 . 1 . . . . 2 VAL HG2 . 11006 1
11 . 1 1 2 2 VAL HG22 H 1 0.823 0.001 . 1 . . . . 2 VAL HG2 . 11006 1
12 . 1 1 2 2 VAL HG23 H 1 0.823 0.001 . 1 . . . . 2 VAL HG2 . 11006 1
13 . 1 1 3 3 ASN H H 1 8.448 0.004 . 1 . . . . 3 ASN H . 11006 1
14 . 1 1 3 3 ASN HA H 1 4.665 0.001 . 1 . . . . 3 ASN HA . 11006 1
15 . 1 1 3 3 ASN HB2 H 1 2.682 0.004 . 1 . . . . 3 ASN HB2 . 11006 1
16 . 1 1 3 3 ASN HB3 H 1 2.682 0.004 . 1 . . . . 3 ASN HB3 . 11006 1
17 . 1 1 3 3 ASN HD21 H 1 6.836 0.001 . 2 . . . . 3 ASN HD21 . 11006 1
18 . 1 1 3 3 ASN HD22 H 1 7.507 0.003 . 2 . . . . 3 ASN HD22 . 11006 1
19 . 1 1 4 4 GLU H H 1 8.501 0.003 . 1 . . . . 4 GLU H . 11006 1
20 . 1 1 4 4 GLU HA H 1 4.221 0.002 . 1 . . . . 4 GLU HA . 11006 1
21 . 1 1 4 4 GLU HB2 H 1 1.985 0.002 . 2 . . . . 4 GLU HB2 . 11006 1
22 . 1 1 4 4 GLU HB3 H 1 1.811 0.004 . 2 . . . . 4 GLU HB3 . 11006 1
23 . 1 1 4 4 GLU HG2 H 1 2.285 0.002 . 2 . . . . 4 GLU HG2 . 11006 1
24 . 1 1 4 4 GLU HG3 H 1 2.237 0.003 . 2 . . . . 4 GLU HG3 . 11006 1
25 . 1 1 5 5 CYS H H 1 8.695 0.001 . 1 . . . . 5 CYS H . 11006 1
26 . 1 1 5 5 CYS HA H 1 4.247 0.005 . 1 . . . . 5 CYS HA . 11006 1
27 . 1 1 5 5 CYS HB2 H 1 3.133 0.002 . 2 . . . . 5 CYS HB2 . 11006 1
28 . 1 1 5 5 CYS HB3 H 1 2.852 0.003 . 2 . . . . 5 CYS HB3 . 11006 1
29 . 1 1 6 6 ILE H H 1 7.817 0.002 . 1 . . . . 6 ILE H . 11006 1
30 . 1 1 6 6 ILE HA H 1 3.84 0.002 . 1 . . . . 6 ILE HA . 11006 1
31 . 1 1 6 6 ILE HB H 1 1.786 0.002 . 1 . . . . 6 ILE HB . 11006 1
32 . 1 1 6 6 ILE HG12 H 1 1.401 0.003 . 2 . . . . 6 ILE HG12 . 11006 1
33 . 1 1 6 6 ILE HG13 H 1 1.183 0.002 . 2 . . . . 6 ILE HG13 . 11006 1
34 . 1 1 6 6 ILE HG21 H 1 0.823 0.002 . 1 . . . . 6 ILE HG2 . 11006 1
35 . 1 1 6 6 ILE HG22 H 1 0.823 0.002 . 1 . . . . 6 ILE HG2 . 11006 1
36 . 1 1 6 6 ILE HG23 H 1 0.823 0.002 . 1 . . . . 6 ILE HG2 . 11006 1
37 . 1 1 6 6 ILE HD11 H 1 0.787 0 . 1 . . . . 6 ILE HD1 . 11006 1
38 . 1 1 6 6 ILE HD12 H 1 0.787 0 . 1 . . . . 6 ILE HD1 . 11006 1
39 . 1 1 6 6 ILE HD13 H 1 0.787 0 . 1 . . . . 6 ILE HD1 . 11006 1
40 . 1 1 7 7 SER H H 1 7.537 0.003 . 1 . . . . 7 SER H . 11006 1
41 . 1 1 7 7 SER HA H 1 4.312 0.002 . 1 . . . . 7 SER HA . 11006 1
42 . 1 1 7 7 SER HB2 H 1 3.663 0.002 . 1 . . . . 7 SER HB2 . 11006 1
43 . 1 1 7 7 SER HB3 H 1 3.663 0.002 . 1 . . . . 7 SER HB3 . 11006 1
44 . 1 1 8 8 ASN H H 1 7.978 0.001 . 1 . . . . 8 ASN H . 11006 1
45 . 1 1 8 8 ASN HA H 1 4.584 0.002 . 1 . . . . 8 ASN HA . 11006 1
46 . 1 1 8 8 ASN HB2 H 1 2.851 0.038 . 2 . . . . 8 ASN HB2 . 11006 1
47 . 1 1 8 8 ASN HB3 H 1 2.715 0.003 . 2 . . . . 8 ASN HB3 . 11006 1
48 . 1 1 8 8 ASN HD21 H 1 6.553 0.002 . 2 . . . . 8 ASN HD21 . 11006 1
49 . 1 1 8 8 ASN HD22 H 1 7.338 0.003 . 2 . . . . 8 ASN HD22 . 11006 1
50 . 1 1 9 9 PRO HA H 1 4.298 0.003 . 1 . . . . 9 PRO HA . 11006 1
51 . 1 1 9 9 PRO HB2 H 1 1.732 0.003 . 2 . . . . 9 PRO HB2 . 11006 1
52 . 1 1 9 9 PRO HB3 H 1 1.585 0.002 . 2 . . . . 9 PRO HB3 . 11006 1
53 . 1 1 9 9 PRO HG2 H 1 1.489 0.004 . 2 . . . . 9 PRO HG2 . 11006 1
54 . 1 1 9 9 PRO HG3 H 1 1.157 0.003 . 2 . . . . 9 PRO HG3 . 11006 1
55 . 1 1 9 9 PRO HD2 H 1 3.636 0.005 . 2 . . . . 9 PRO HD2 . 11006 1
56 . 1 1 9 9 PRO HD3 H 1 3.544 0.002 . 2 . . . . 9 PRO HD3 . 11006 1
57 . 1 1 10 10 CYS H H 1 8.042 0.002 . 1 . . . . 10 CYS H . 11006 1
58 . 1 1 10 10 CYS HA H 1 4.54 0.003 . 1 . . . . 10 CYS HA . 11006 1
59 . 1 1 10 10 CYS HB2 H 1 2.724 0.002 . 2 . . . . 10 CYS HB2 . 11006 1
60 . 1 1 10 10 CYS HB3 H 1 2.562 0.004 . 2 . . . . 10 CYS HB3 . 11006 1
61 . 1 1 11 11 GLN H H 1 8.811 0.003 . 1 . . . . 11 GLN H . 11006 1
62 . 1 1 11 11 GLN HA H 1 4.276 0.002 . 1 . . . . 11 GLN HA . 11006 1
63 . 1 1 11 11 GLN HB2 H 1 2.035 0.003 . 2 . . . . 11 GLN HB2 . 11006 1
64 . 1 1 11 11 GLN HB3 H 1 1.583 0.003 . 2 . . . . 11 GLN HB3 . 11006 1
65 . 1 1 11 11 GLN HG2 H 1 2.277 0.001 . 1 . . . . 11 GLN HG2 . 11006 1
66 . 1 1 11 11 GLN HG3 H 1 2.277 0.001 . 1 . . . . 11 GLN HG3 . 11006 1
67 . 1 1 11 11 GLN HE21 H 1 6.701 0.001 . 2 . . . . 11 GLN HE21 . 11006 1
68 . 1 1 11 11 GLN HE22 H 1 7.017 0.001 . 2 . . . . 11 GLN HE22 . 11006 1
69 . 1 1 12 12 ASN H H 1 8.774 0.002 . 1 . . . . 12 ASN H . 11006 1
70 . 1 1 12 12 ASN HA H 1 3.922 0.001 . 1 . . . . 12 ASN HA . 11006 1
71 . 1 1 12 12 ASN HB2 H 1 2.036 0.002 . 2 . . . . 12 ASN HB2 . 11006 1
72 . 1 1 12 12 ASN HB3 H 1 1.33 0.002 . 2 . . . . 12 ASN HB3 . 11006 1
73 . 1 1 12 12 ASN HD21 H 1 7.27 0.001 . 2 . . . . 12 ASN HD21 . 11006 1
74 . 1 1 12 12 ASN HD22 H 1 8.207 0.001 . 2 . . . . 12 ASN HD22 . 11006 1
75 . 1 1 13 13 ASP H H 1 8.574 0.002 . 1 . . . . 13 ASP H . 11006 1
76 . 1 1 13 13 ASP HA H 1 4.009 0.002 . 1 . . . . 13 ASP HA . 11006 1
77 . 1 1 13 13 ASP HB2 H 1 2.93 0.003 . 2 . . . . 13 ASP HB2 . 11006 1
78 . 1 1 13 13 ASP HB3 H 1 2.729 0.002 . 2 . . . . 13 ASP HB3 . 11006 1
79 . 1 1 14 14 ALA H H 1 6.655 0.002 . 1 . . . . 14 ALA H . 11006 1
80 . 1 1 14 14 ALA HA H 1 4.256 0.001 . 1 . . . . 14 ALA HA . 11006 1
81 . 1 1 14 14 ALA HB1 H 1 1.291 0.003 . 1 . . . . 14 ALA HB . 11006 1
82 . 1 1 14 14 ALA HB2 H 1 1.291 0.003 . 1 . . . . 14 ALA HB . 11006 1
83 . 1 1 14 14 ALA HB3 H 1 1.291 0.003 . 1 . . . . 14 ALA HB . 11006 1
84 . 1 1 15 15 THR H H 1 8.422 0.002 . 1 . . . . 15 THR H . 11006 1
85 . 1 1 15 15 THR HA H 1 4.353 0.002 . 1 . . . . 15 THR HA . 11006 1
86 . 1 1 15 15 THR HB H 1 3.818 0.003 . 1 . . . . 15 THR HB . 11006 1
87 . 1 1 15 15 THR HG21 H 1 1.026 0.002 . 1 . . . . 15 THR HG2 . 11006 1
88 . 1 1 15 15 THR HG22 H 1 1.026 0.002 . 1 . . . . 15 THR HG2 . 11006 1
89 . 1 1 15 15 THR HG23 H 1 1.026 0.002 . 1 . . . . 15 THR HG2 . 11006 1
90 . 1 1 16 16 CYS H H 1 8.986 0.003 . 1 . . . . 16 CYS H . 11006 1
91 . 1 1 16 16 CYS HA H 1 5.178 0.005 . 1 . . . . 16 CYS HA . 11006 1
92 . 1 1 16 16 CYS HB2 H 1 3.032 0.004 . 2 . . . . 16 CYS HB2 . 11006 1
93 . 1 1 16 16 CYS HB3 H 1 2.835 0.002 . 2 . . . . 16 CYS HB3 . 11006 1
94 . 1 1 17 17 LEU H H 1 9.324 0.005 . 1 . . . . 17 LEU H . 11006 1
95 . 1 1 17 17 LEU HA H 1 4.67 0.002 . 1 . . . . 17 LEU HA . 11006 1
96 . 1 1 17 17 LEU HB2 H 1 1.507 0.003 . 1 . . . . 17 LEU HB2 . 11006 1
97 . 1 1 17 17 LEU HB3 H 1 1.507 0.003 . 1 . . . . 17 LEU HB3 . 11006 1
98 . 1 1 17 17 LEU HG H 1 1.413 0.004 . 1 . . . . 17 LEU HG . 11006 1
99 . 1 1 17 17 LEU HD11 H 1 0.792 0.001 . 2 . . . . 17 LEU HD1 . 11006 1
100 . 1 1 17 17 LEU HD12 H 1 0.792 0.001 . 2 . . . . 17 LEU HD1 . 11006 1
101 . 1 1 17 17 LEU HD13 H 1 0.792 0.001 . 2 . . . . 17 LEU HD1 . 11006 1
102 . 1 1 17 17 LEU HD21 H 1 0.754 0.001 . 2 . . . . 17 LEU HD2 . 11006 1
103 . 1 1 17 17 LEU HD22 H 1 0.754 0.001 . 2 . . . . 17 LEU HD2 . 11006 1
104 . 1 1 17 17 LEU HD23 H 1 0.754 0.001 . 2 . . . . 17 LEU HD2 . 11006 1
105 . 1 1 18 18 ASP H H 1 8.522 0.002 . 1 . . . . 18 ASP H . 11006 1
106 . 1 1 18 18 ASP HA H 1 4.763 0.001 . 1 . . . . 18 ASP HA . 11006 1
107 . 1 1 18 18 ASP HB2 H 1 2.673 0.003 . 2 . . . . 18 ASP HB2 . 11006 1
108 . 1 1 18 18 ASP HB3 H 1 2.537 0.004 . 2 . . . . 18 ASP HB3 . 11006 1
109 . 1 1 19 19 GLN H H 1 8.256 0.002 . 1 . . . . 19 GLN H . 11006 1
110 . 1 1 19 19 GLN HA H 1 4.494 0 . 1 . . . . 19 GLN HA . 11006 1
111 . 1 1 19 19 GLN HB2 H 1 1.746 0.003 . 1 . . . . 19 GLN HB2 . 11006 1
112 . 1 1 19 19 GLN HB3 H 1 1.746 0.003 . 1 . . . . 19 GLN HB3 . 11006 1
113 . 1 1 19 19 GLN HG2 H 1 2.159 0.003 . 2 . . . . 19 GLN HG2 . 11006 1
114 . 1 1 19 19 GLN HG3 H 1 2.025 0.003 . 2 . . . . 19 GLN HG3 . 11006 1
115 . 1 1 19 19 GLN HE21 H 1 6.674 0.001 . 2 . . . . 19 GLN HE21 . 11006 1
116 . 1 1 19 19 GLN HE22 H 1 7.214 0.003 . 2 . . . . 19 GLN HE22 . 11006 1
117 . 1 1 20 20 ILE H H 1 8.449 0.002 . 1 . . . . 20 ILE H . 11006 1
118 . 1 1 20 20 ILE HA H 1 3.819 0.002 . 1 . . . . 20 ILE HA . 11006 1
119 . 1 1 20 20 ILE HB H 1 2.032 0.003 . 1 . . . . 20 ILE HB . 11006 1
120 . 1 1 20 20 ILE HG12 H 1 1.379 0.003 . 2 . . . . 20 ILE HG12 . 11006 1
121 . 1 1 20 20 ILE HG13 H 1 1.011 0.003 . 2 . . . . 20 ILE HG13 . 11006 1
122 . 1 1 20 20 ILE HG21 H 1 0.809 0.003 . 1 . . . . 20 ILE HG2 . 11006 1
123 . 1 1 20 20 ILE HG22 H 1 0.809 0.003 . 1 . . . . 20 ILE HG2 . 11006 1
124 . 1 1 20 20 ILE HG23 H 1 0.809 0.003 . 1 . . . . 20 ILE HG2 . 11006 1
125 . 1 1 20 20 ILE HD11 H 1 0.752 0.003 . 1 . . . . 20 ILE HD1 . 11006 1
126 . 1 1 20 20 ILE HD12 H 1 0.752 0.003 . 1 . . . . 20 ILE HD1 . 11006 1
127 . 1 1 20 20 ILE HD13 H 1 0.752 0.003 . 1 . . . . 20 ILE HD1 . 11006 1
128 . 1 1 21 21 GLY H H 1 8.527 0.001 . 1 . . . . 21 GLY H . 11006 1
129 . 1 1 21 21 GLY HA2 H 1 4.05 0.003 . 2 . . . . 21 GLY HA2 . 11006 1
130 . 1 1 21 21 GLY HA3 H 1 3.659 0.001 . 2 . . . . 21 GLY HA3 . 11006 1
131 . 1 1 22 22 GLU H H 1 7.536 0.004 . 1 . . . . 22 GLU H . 11006 1
132 . 1 1 22 22 GLU HA H 1 4.528 0.008 . 1 . . . . 22 GLU HA . 11006 1
133 . 1 1 22 22 GLU HB2 H 1 2.124 0.001 . 2 . . . . 22 GLU HB2 . 11006 1
134 . 1 1 22 22 GLU HB3 H 1 1.976 0.005 . 2 . . . . 22 GLU HB3 . 11006 1
135 . 1 1 22 22 GLU HG2 H 1 1.773 0.006 . 1 . . . . 22 GLU HG2 . 11006 1
136 . 1 1 22 22 GLU HG3 H 1 1.773 0.006 . 1 . . . . 22 GLU HG3 . 11006 1
137 . 1 1 23 23 PHE H H 1 7.85 0.002 . 1 . . . . 23 PHE H . 11006 1
138 . 1 1 23 23 PHE HA H 1 5.225 0.002 . 1 . . . . 23 PHE HA . 11006 1
139 . 1 1 23 23 PHE HB2 H 1 3.018 0.002 . 2 . . . . 23 PHE HB2 . 11006 1
140 . 1 1 23 23 PHE HB3 H 1 2.868 0.034 . 2 . . . . 23 PHE HB3 . 11006 1
141 . 1 1 23 23 PHE HD1 H 1 7.152 0.003 . 1 . . . . 23 PHE HD1 . 11006 1
142 . 1 1 23 23 PHE HD2 H 1 7.152 0.003 . 1 . . . . 23 PHE HD2 . 11006 1
143 . 1 1 23 23 PHE HE1 H 1 6.998 0.003 . 1 . . . . 23 PHE HE1 . 11006 1
144 . 1 1 23 23 PHE HE2 H 1 6.998 0.003 . 1 . . . . 23 PHE HE2 . 11006 1
145 . 1 1 23 23 PHE HZ H 1 7.097 0.003 . 1 . . . . 23 PHE HZ . 11006 1
146 . 1 1 24 24 GLN H H 1 8.696 0.002 . 1 . . . . 24 GLN H . 11006 1
147 . 1 1 24 24 GLN HA H 1 4.289 0.003 . 1 . . . . 24 GLN HA . 11006 1
148 . 1 1 24 24 GLN HB2 H 1 1.87 0.003 . 2 . . . . 24 GLN HB2 . 11006 1
149 . 1 1 24 24 GLN HB3 H 1 1.795 0.001 . 2 . . . . 24 GLN HB3 . 11006 1
150 . 1 1 24 24 GLN HG2 H 1 2.094 0.003 . 1 . . . . 24 GLN HG2 . 11006 1
151 . 1 1 24 24 GLN HG3 H 1 2.094 0.003 . 1 . . . . 24 GLN HG3 . 11006 1
152 . 1 1 24 24 GLN HE21 H 1 6.568 0.002 . 2 . . . . 24 GLN HE21 . 11006 1
153 . 1 1 24 24 GLN HE22 H 1 7.279 0.001 . 2 . . . . 24 GLN HE22 . 11006 1
154 . 1 1 25 25 CYS H H 1 8.961 0.003 . 1 . . . . 25 CYS H . 11006 1
155 . 1 1 25 25 CYS HA H 1 5.387 0.003 . 1 . . . . 25 CYS HA . 11006 1
156 . 1 1 25 25 CYS HB2 H 1 2.98 0.002 . 2 . . . . 25 CYS HB2 . 11006 1
157 . 1 1 25 25 CYS HB3 H 1 2.58 0.002 . 2 . . . . 25 CYS HB3 . 11006 1
158 . 1 1 26 26 ILE H H 1 9.514 0.003 . 1 . . . . 26 ILE H . 11006 1
159 . 1 1 26 26 ILE HA H 1 4.163 0.003 . 1 . . . . 26 ILE HA . 11006 1
160 . 1 1 26 26 ILE HB H 1 1.862 0.003 . 1 . . . . 26 ILE HB . 11006 1
161 . 1 1 26 26 ILE HG12 H 1 1.327 0.003 . 2 . . . . 26 ILE HG12 . 11006 1
162 . 1 1 26 26 ILE HG13 H 1 1.163 0.003 . 2 . . . . 26 ILE HG13 . 11006 1
163 . 1 1 26 26 ILE HG21 H 1 0.832 0.003 . 1 . . . . 26 ILE HG2 . 11006 1
164 . 1 1 26 26 ILE HG22 H 1 0.832 0.003 . 1 . . . . 26 ILE HG2 . 11006 1
165 . 1 1 26 26 ILE HG23 H 1 0.832 0.003 . 1 . . . . 26 ILE HG2 . 11006 1
166 . 1 1 26 26 ILE HD11 H 1 0.658 0.002 . 1 . . . . 26 ILE HD1 . 11006 1
167 . 1 1 26 26 ILE HD12 H 1 0.658 0.002 . 1 . . . . 26 ILE HD1 . 11006 1
168 . 1 1 26 26 ILE HD13 H 1 0.658 0.002 . 1 . . . . 26 ILE HD1 . 11006 1
169 . 1 1 27 27 CYS H H 1 8.366 0.001 . 1 . . . . 27 CYS H . 11006 1
170 . 1 1 27 27 CYS HA H 1 4.659 0.001 . 1 . . . . 27 CYS HA . 11006 1
171 . 1 1 27 27 CYS HB2 H 1 3.346 0.002 . 2 . . . . 27 CYS HB2 . 11006 1
172 . 1 1 27 27 CYS HB3 H 1 2.505 0.003 . 2 . . . . 27 CYS HB3 . 11006 1
173 . 1 1 28 28 MET H H 1 8.575 0.002 . 1 . . . . 28 MET H . 11006 1
174 . 1 1 28 28 MET HA H 1 4.533 0.042 . 1 . . . . 28 MET HA . 11006 1
175 . 1 1 28 28 MET HB2 H 1 1.923 0.002 . 2 . . . . 28 MET HB2 . 11006 1
176 . 1 1 28 28 MET HB3 H 1 2.204 0.002 . 2 . . . . 28 MET HB3 . 11006 1
177 . 1 1 28 28 MET HG2 H 1 2.69 0.003 . 2 . . . . 28 MET HG2 . 11006 1
178 . 1 1 28 28 MET HG3 H 1 2.346 0.003 . 2 . . . . 28 MET HG3 . 11006 1
179 . 1 1 28 28 MET HE1 H 1 2.121 0.004 . 1 . . . . 28 MET HE . 11006 1
180 . 1 1 28 28 MET HE2 H 1 2.121 0.004 . 1 . . . . 28 MET HE . 11006 1
181 . 1 1 28 28 MET HE3 H 1 2.121 0.004 . 1 . . . . 28 MET HE . 11006 1
182 . 1 1 29 29 PRO HA H 1 4.262 0.002 . 1 . . . . 29 PRO HA . 11006 1
183 . 1 1 29 29 PRO HB2 H 1 2.232 0.002 . 2 . . . . 29 PRO HB2 . 11006 1
184 . 1 1 29 29 PRO HB3 H 1 2.088 0.001 . 2 . . . . 29 PRO HB3 . 11006 1
185 . 1 1 29 29 PRO HG2 H 1 1.981 0.001 . 2 . . . . 29 PRO HG2 . 11006 1
186 . 1 1 29 29 PRO HG3 H 1 1.77 0.002 . 2 . . . . 29 PRO HG3 . 11006 1
187 . 1 1 29 29 PRO HD2 H 1 3.908 0.003 . 2 . . . . 29 PRO HD2 . 11006 1
188 . 1 1 29 29 PRO HD3 H 1 3.594 0.003 . 2 . . . . 29 PRO HD3 . 11006 1
189 . 1 1 30 30 GLY H H 1 8.527 0.002 . 1 . . . . 30 GLY H . 11006 1
190 . 1 1 30 30 GLY HA2 H 1 3.982 0.003 . 2 . . . . 30 GLY HA2 . 11006 1
191 . 1 1 30 30 GLY HA3 H 1 3.371 0.009 . 2 . . . . 30 GLY HA3 . 11006 1
192 . 1 1 31 31 TYR H H 1 7.608 0.002 . 1 . . . . 31 TYR H . 11006 1
193 . 1 1 31 31 TYR HA H 1 5.064 0.003 . 1 . . . . 31 TYR HA . 11006 1
194 . 1 1 31 31 TYR HB2 H 1 2.837 0.002 . 2 . . . . 31 TYR HB2 . 11006 1
195 . 1 1 31 31 TYR HB3 H 1 2.792 0.003 . 2 . . . . 31 TYR HB3 . 11006 1
196 . 1 1 31 31 TYR HD1 H 1 6.837 0.002 . 1 . . . . 31 TYR HD1 . 11006 1
197 . 1 1 31 31 TYR HD2 H 1 6.837 0.002 . 1 . . . . 31 TYR HD2 . 11006 1
198 . 1 1 31 31 TYR HE1 H 1 6.609 0.003 . 1 . . . . 31 TYR HE1 . 11006 1
199 . 1 1 31 31 TYR HE2 H 1 6.609 0.003 . 1 . . . . 31 TYR HE2 . 11006 1
200 . 1 1 32 32 GLU H H 1 9.035 0.003 . 1 . . . . 32 GLU H . 11006 1
201 . 1 1 32 32 GLU HA H 1 4.811 0.002 . 1 . . . . 32 GLU HA . 11006 1
202 . 1 1 32 32 GLU HB2 H 1 2.102 0.006 . 2 . . . . 32 GLU HB2 . 11006 1
203 . 1 1 32 32 GLU HB3 H 1 2.057 0.007 . 2 . . . . 32 GLU HB3 . 11006 1
204 . 1 1 32 32 GLU HG2 H 1 1.877 0.003 . 1 . . . . 32 GLU HG2 . 11006 1
205 . 1 1 32 32 GLU HG3 H 1 1.877 0.003 . 1 . . . . 32 GLU HG3 . 11006 1
206 . 1 1 33 33 GLY H H 1 8.094 0.053 . 1 . . . . 33 GLY H . 11006 1
207 . 1 1 33 33 GLY HA2 H 1 4.846 0.004 . 2 . . . . 33 GLY HA2 . 11006 1
208 . 1 1 33 33 GLY HA3 H 1 3.741 0.002 . 2 . . . . 33 GLY HA3 . 11006 1
209 . 1 1 34 34 VAL H H 1 9.384 0.001 . 1 . . . . 34 VAL H . 11006 1
210 . 1 1 34 34 VAL HA H 1 3.423 0.002 . 1 . . . . 34 VAL HA . 11006 1
211 . 1 1 34 34 VAL HB H 1 1.525 0.002 . 1 . . . . 34 VAL HB . 11006 1
212 . 1 1 34 34 VAL HG11 H 1 0.241 0.002 . 2 . . . . 34 VAL HG1 . 11006 1
213 . 1 1 34 34 VAL HG12 H 1 0.241 0.002 . 2 . . . . 34 VAL HG1 . 11006 1
214 . 1 1 34 34 VAL HG13 H 1 0.241 0.002 . 2 . . . . 34 VAL HG1 . 11006 1
215 . 1 1 34 34 VAL HG21 H 1 0.794 0.001 . 2 . . . . 34 VAL HG2 . 11006 1
216 . 1 1 34 34 VAL HG22 H 1 0.794 0.001 . 2 . . . . 34 VAL HG2 . 11006 1
217 . 1 1 34 34 VAL HG23 H 1 0.794 0.001 . 2 . . . . 34 VAL HG2 . 11006 1
218 . 1 1 35 35 TYR H H 1 8.462 0.002 . 1 . . . . 35 TYR H . 11006 1
219 . 1 1 35 35 TYR HA H 1 5.226 0.003 . 1 . . . . 35 TYR HA . 11006 1
220 . 1 1 35 35 TYR HB2 H 1 3.645 0.003 . 2 . . . . 35 TYR HB2 . 11006 1
221 . 1 1 35 35 TYR HB3 H 1 2.649 0.002 . 2 . . . . 35 TYR HB3 . 11006 1
222 . 1 1 35 35 TYR HD1 H 1 6.9 0.002 . 1 . . . . 35 TYR HD1 . 11006 1
223 . 1 1 35 35 TYR HD2 H 1 6.9 0.002 . 1 . . . . 35 TYR HD2 . 11006 1
224 . 1 1 35 35 TYR HE1 H 1 6.68 0.004 . 1 . . . . 35 TYR HE1 . 11006 1
225 . 1 1 35 35 TYR HE2 H 1 6.68 0.004 . 1 . . . . 35 TYR HE2 . 11006 1
226 . 1 1 36 36 CYS H H 1 7.873 0.039 . 1 . . . . 36 CYS H . 11006 1
227 . 1 1 36 36 CYS HA H 1 3.861 0.002 . 1 . . . . 36 CYS HA . 11006 1
228 . 1 1 36 36 CYS HB2 H 1 3.215 0.002 . 2 . . . . 36 CYS HB2 . 11006 1
229 . 1 1 36 36 CYS HB3 H 1 2.888 0.001 . 2 . . . . 36 CYS HB3 . 11006 1
230 . 1 1 37 37 GLU HA H 1 3.968 0.002 . 1 . . . . 37 GLU HA . 11006 1
231 . 1 1 37 37 GLU HB2 H 1 2.104 0.002 . 2 . . . . 37 GLU HB2 . 11006 1
232 . 1 1 37 37 GLU HB3 H 1 1.791 0.002 . 2 . . . . 37 GLU HB3 . 11006 1
233 . 1 1 37 37 GLU HG2 H 1 2.527 0.002 . 2 . . . . 37 GLU HG2 . 11006 1
234 . 1 1 37 37 GLU HG3 H 1 2.199 0.003 . 2 . . . . 37 GLU HG3 . 11006 1
235 . 1 1 38 38 ILE_NH2 H H 1 8.821 0.005 . 1 . . . . 38 ILE_NH2 H . 11006 1
236 . 1 1 38 38 ILE_NH2 HA H 1 4.143 0.002 . 1 . . . . 38 ILE_NH2 HA . 11006 1
237 . 1 1 38 38 ILE_NH2 HB H 1 1.575 0.003 . 1 . . . . 38 ILE_NH2 HB . 11006 1
238 . 1 1 38 38 ILE_NH2 HG12 H 1 1.439 0.002 . 1 . . . . 38 ILE_NH2 HG12 . 11006 1
239 . 1 1 38 38 ILE_NH2 HG13 H 1 1.439 0.002 . 1 . . . . 38 ILE_NH2 HG13 . 11006 1
240 . 1 1 38 38 ILE_NH2 HG21 H 1 0.955 0.002 . 1 . . . . 38 ILE_NH2 HG2 . 11006 1
241 . 1 1 38 38 ILE_NH2 HG22 H 1 0.955 0.002 . 1 . . . . 38 ILE_NH2 HG2 . 11006 1
242 . 1 1 38 38 ILE_NH2 HG23 H 1 0.955 0.002 . 1 . . . . 38 ILE_NH2 HG2 . 11006 1
243 . 1 1 38 38 ILE_NH2 HD11 H 1 0.79 0.006 . 1 . . . . 38 ILE_NH2 HD1 . 11006 1
244 . 1 1 38 38 ILE_NH2 HD12 H 1 0.79 0.006 . 1 . . . . 38 ILE_NH2 HD1 . 11006 1
245 . 1 1 38 38 ILE_NH2 HD13 H 1 0.79 0.006 . 1 . . . . 38 ILE_NH2 HD1 . 11006 1
246 . 1 1 38 38 ILE_NH2 HT1 H 1 7.152 0.001 . 2 . . . . 38 ILE_NH2 HT . 11006 1
247 . 1 1 38 38 ILE_NH2 HT2 H 1 7.733 0.002 . 2 . . . . 38 ILE_NH2 HT . 11006 1
248 . 2 2 1 1 FUC H1 H 1 4.825 0.002 . 1 . . . . 1 FUC H1 . 11006 1
249 . 2 2 1 1 FUC H2 H 1 3.753 0.002 . 1 . . . . 1 FUC H2 . 11006 1
250 . 2 2 1 1 FUC H3 H 1 3.826 0.003 . 1 . . . . 1 FUC H3 . 11006 1
251 . 2 2 1 1 FUC H4 H 1 3.923 0.002 . 1 . . . . 1 FUC H4 . 11006 1
252 . 2 2 1 1 FUC H5 H 1 4.144 0.003 . 1 . . . . 1 FUC H5 . 11006 1
253 . 2 2 1 1 FUC H6 H 1 1.033 0.002 . 1 . . . . 1 FUC H6 . 11006 1
254 . 2 2 2 2 NAG H1 H 1 4.565 0.002 . 1 . . . . 2 NAG H1 . 11006 1
255 . 2 2 2 2 NAG H2 H 1 3.632 0.004 . 1 . . . . 2 NAG H2 . 11006 1
256 . 2 2 2 2 NAG H3 H 1 3.47 0.002 . 1 . . . . 2 NAG H3 . 11006 1
257 . 2 2 2 2 NAG H4 H 1 3.31 0.002 . 1 . . . . 2 NAG H4 . 11006 1
258 . 2 2 2 2 NAG H5 H 1 3.806 0.002 . 1 . . . . 2 NAG H5 . 11006 1
259 . 2 2 2 2 NAG H61 H 1 3.805 0 . 2 . . . . 2 NAG H61 . 11006 1
260 . 2 2 2 2 NAG H62 H 1 3.614 0.003 . 2 . . . . 2 NAG H62 . 11006 1
261 . 2 2 2 2 NAG H8 H 1 1.984 0.001 . 1 . . . . 2 NAG H8 . 11006 1
262 . 2 2 2 2 NAG NH2 H 1 8.189 0.003 . 1 . . . . 2 NAG NH2 . 11006 1
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