data_16747
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16747
_Entry.Title
;
Glycocin A
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-03-01
_Entry.Accession_date 2010-03-01
_Entry.Last_release_date 2011-03-08
_Entry.Original_release_date 2011-03-08
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details 'S-glycosylated bacteriocin from Lactobacillus Plantarum'
_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 Hariprasad Venugopal . . . 16747
2 Patrick Edwards . . . 16747
3 Martin Schwalbe . . . 16747
4 Jolyon Claridge . . . 16747
5 Judith Stepper . . . 16747
6 Mark Patchett . . . 16747
7 Trevor Loo . . . 16747
8 David Libich . . . 16747
9 Gillian Norris . . . 16747
10 Steven Pascal . . . 16747
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' . 16747
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
bacteriocin . 16747
glycosylation . 16747
lactobacillus . 16747
S-linked . 16747
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16747
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 125 16747
'15N chemical shifts' 43 16747
'1H chemical shifts' 248 16747
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 . . 2011-03-08 2010-03-01 original author . 16747
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2KUY 'BMRB Entry Tracking System' 16747
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16747
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title 'Structure of Glycocin A'
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev Proteins
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_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 .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Hariprasad Venugopal . . . 16747 1
2 Patrick Edwards . . . 16747 1
3 Martin Schwalbe . . . 16747 1
4 Jolyon Claridge . . . 16747 1
5 Judith Stepper . . . 16747 1
6 Mark Patchett . . . 16747 1
7 Trevor Loo . . . 16747 1
8 David Libich . . . 16747 1
9 Gillian Norris . . . 16747 1
10 Steven Pascal . . . 16747 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16747
_Assembly.ID 1
_Assembly.Name 'Glycocin A'
_Assembly.BMRB_code .
_Assembly.Number_of_components 3
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 entity_1 1 $Glycocin_A A . yes native no no . . . 16747 1
2 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' 2 $NAG B . yes native no no . . . 16747 1
3 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_2' 2 $NAG C . yes native no no . . . 16747 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 . 1 CYS 5 5 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 16747 1
2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 16747 1
3 covalent single . 1 . 1 CYS 43 43 SG . 2 . 2 NAG 1 1 C1 . . . . . . . . . . 16747 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Glycocin_A
_Entity.Sf_category entity
_Entity.Sf_framecode Glycocin_A
_Entity.Entry_ID 16747
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name Glycocin_A
_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
;
KPAWCWYTLAMCGAGYDSGT
CDYMYSHCFGIKHHSSGSSS
YHC
;
_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 yes
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 43
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'disulfide and other bound'
_Entity.Src_method man
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4806.393
_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 PDB 2KUY . "Structure Of Glycocin F" . . . . . 100.00 43 100.00 100.00 1.88e-21 . . . . 16747 1
2 no GB ADV57366 . "prebacteriocin glycocin F [Lactobacillus plantarum]" . . . . . 100.00 64 100.00 100.00 1.93e-22 . . . . 16747 1
3 no SP E9K9Z1 . "RecName: Full=Bacteriocin glycocin F; Short=GccF; Flags: Precursor [Lactobacillus plantarum]" . . . . . 100.00 64 100.00 100.00 1.93e-22 . . . . 16747 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 . LYS . 16747 1
2 . PRO . 16747 1
3 . ALA . 16747 1
4 . TRP . 16747 1
5 . CYS . 16747 1
6 . TRP . 16747 1
7 . TYR . 16747 1
8 . THR . 16747 1
9 . LEU . 16747 1
10 . ALA . 16747 1
11 . MET . 16747 1
12 . CYS . 16747 1
13 . GLY . 16747 1
14 . ALA . 16747 1
15 . GLY . 16747 1
16 . TYR . 16747 1
17 . ASP . 16747 1
18 . SER . 16747 1
19 . GLY . 16747 1
20 . THR . 16747 1
21 . CYS . 16747 1
22 . ASP . 16747 1
23 . TYR . 16747 1
24 . MET . 16747 1
25 . TYR . 16747 1
26 . SER . 16747 1
27 . HIS . 16747 1
28 . CYS . 16747 1
29 . PHE . 16747 1
30 . GLY . 16747 1
31 . ILE . 16747 1
32 . LYS . 16747 1
33 . HIS . 16747 1
34 . HIS . 16747 1
35 . SER . 16747 1
36 . SER . 16747 1
37 . GLY . 16747 1
38 . SER . 16747 1
39 . SER . 16747 1
40 . SER . 16747 1
41 . TYR . 16747 1
42 . HIS . 16747 1
43 . CYS . 16747 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
. LYS 1 1 16747 1
. PRO 2 2 16747 1
. ALA 3 3 16747 1
. TRP 4 4 16747 1
. CYS 5 5 16747 1
. TRP 6 6 16747 1
. TYR 7 7 16747 1
. THR 8 8 16747 1
. LEU 9 9 16747 1
. ALA 10 10 16747 1
. MET 11 11 16747 1
. CYS 12 12 16747 1
. GLY 13 13 16747 1
. ALA 14 14 16747 1
. GLY 15 15 16747 1
. TYR 16 16 16747 1
. ASP 17 17 16747 1
. SER 18 18 16747 1
. GLY 19 19 16747 1
. THR 20 20 16747 1
. CYS 21 21 16747 1
. ASP 22 22 16747 1
. TYR 23 23 16747 1
. MET 24 24 16747 1
. TYR 25 25 16747 1
. SER 26 26 16747 1
. HIS 27 27 16747 1
. CYS 28 28 16747 1
. PHE 29 29 16747 1
. GLY 30 30 16747 1
. ILE 31 31 16747 1
. LYS 32 32 16747 1
. HIS 33 33 16747 1
. HIS 34 34 16747 1
. SER 35 35 16747 1
. SER 36 36 16747 1
. GLY 37 37 16747 1
. SER 38 38 16747 1
. SER 39 39 16747 1
. SER 40 40 16747 1
. TYR 41 41 16747 1
. HIS 42 42 16747 1
. CYS 43 43 16747 1
stop_
save_
save_NAG
_Entity.Sf_category entity
_Entity.Sf_framecode NAG
_Entity.Entry_ID 16747
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name NAG
_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 NAG
_Entity.Nonpolymer_comp_label $chem_comp_NAG
_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 . NAG . 16747 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 16747
_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 $Glycocin_A . 1590 organism . 'Lactobacillus plantarum' 'Lactobacillus plantarum' . . Bacteria . Lactobacillus plantarum . . . . . . . . . . . . . . . . . . . . . 16747 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 16747
_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 $Glycocin_A . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16747 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_NAG
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NAG
_Chem_comp.Entry_ID 16747
_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 no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-07-01
_Chem_comp.Release_status REL
_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 Fri Nov 18 13:56:36 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)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.2 16747 NAG
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 16747 NAG
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 16747 NAG
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 16747 NAG
InChI=1S/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 InChI InChI 1.03 16747 NAG
O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 16747 NAG
OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 16747 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 12.01 16747 NAG
N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 16747 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 . . . . no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 16747 NAG
C2 . C2 . . C . . R 0 . . . . no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 16747 NAG
C3 . C3 . . C . . R 0 . . . . no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 16747 NAG
C4 . C4 . . C . . S 0 . . . . no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 16747 NAG
C5 . C5 . . C . . R 0 . . . . no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 16747 NAG
C6 . C6 . . C . . N 0 . . . . no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 16747 NAG
C7 . C7 . . C . . N 0 . . . . no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 16747 NAG
C8 . C8 . . C . . N 0 . . . . no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 16747 NAG
N2 . N2 . . N . . N 0 . . . . no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 16747 NAG
O1 . O1 . . O . . N 0 . . . . no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 16747 NAG
O3 . O3 . . O . . N 0 . . . . no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 16747 NAG
O4 . O4 . . O . . N 0 . . . . no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 16747 NAG
O5 . O5 . . O . . N 0 . . . . no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 16747 NAG
O6 . O6 . . O . . N 0 . . . . no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 16747 NAG
O7 . O7 . . O . . N 0 . . . . no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 16747 NAG
H1 . H1 . . H . . N 0 . . . . no no . . . . 8.478 . 28.225 . 26.471 . 0.133 1.040 -1.509 16 . 16747 NAG
H2 . H2 . . H . . N 0 . . . . no no . . . . 5.890 . 29.142 . 27.814 . 0.879 -0.163 1.197 17 . 16747 NAG
H3 . H3 . . H . . N 0 . . . . no no . . . . 8.731 . 29.311 . 28.891 . -0.174 -1.478 -1.350 18 . 16747 NAG
H4 . H4 . . H . . N 0 . . . . no no . . . . 6.536 . 27.433 . 29.822 . -1.483 -1.091 1.382 19 . 16747 NAG
H5 . H5 . . H . . N 0 . . . . no no . . . . 8.975 . 26.694 . 28.151 . -2.123 0.154 -1.332 20 . 16747 NAG
H61 . H61 . . H . . N 0 . . . . no no . . . . 7.813 . 24.494 . 27.959 . -4.088 -0.333 0.157 21 . 16747 NAG
H62 . H62 . . H . . N 0 . . . . no no . . . . 8.230 . 24.913 . 29.659 . -3.320 0.645 1.431 22 . 16747 NAG
H81 . H81 . . H . . N 0 . . . . no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 16747 NAG
H82 . H82 . . H . . N 0 . . . . no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 16747 NAG
H83 . H83 . . H . . N 0 . . . . no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 16747 NAG
HN2 . HN2 . . H . . N 0 . . . . no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 16747 NAG
HO1 . HO1 . . H . . N 0 . . . . no no . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 16747 NAG
HO3 . HO3 . . H . . N 0 . . . . no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 16747 NAG
HO4 . HO4 . . H . . N 0 . . . . no no . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 16747 NAG
HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 16747 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 no N 1 . 16747 NAG
2 . SING C1 O1 no N 2 . 16747 NAG
3 . SING C1 O5 no N 3 . 16747 NAG
4 . SING C1 H1 no N 4 . 16747 NAG
5 . SING C2 C3 no N 5 . 16747 NAG
6 . SING C2 N2 no N 6 . 16747 NAG
7 . SING C2 H2 no N 7 . 16747 NAG
8 . SING C3 C4 no N 8 . 16747 NAG
9 . SING C3 O3 no N 9 . 16747 NAG
10 . SING C3 H3 no N 10 . 16747 NAG
11 . SING C4 C5 no N 11 . 16747 NAG
12 . SING C4 O4 no N 12 . 16747 NAG
13 . SING C4 H4 no N 13 . 16747 NAG
14 . SING C5 C6 no N 14 . 16747 NAG
15 . SING C5 O5 no N 15 . 16747 NAG
16 . SING C5 H5 no N 16 . 16747 NAG
17 . SING C6 O6 no N 17 . 16747 NAG
18 . SING C6 H61 no N 18 . 16747 NAG
19 . SING C6 H62 no N 19 . 16747 NAG
20 . SING C7 C8 no N 20 . 16747 NAG
21 . SING C7 N2 no N 21 . 16747 NAG
22 . DOUB C7 O7 no N 22 . 16747 NAG
23 . SING C8 H81 no N 23 . 16747 NAG
24 . SING C8 H82 no N 24 . 16747 NAG
25 . SING C8 H83 no N 25 . 16747 NAG
26 . SING N2 HN2 no N 26 . 16747 NAG
27 . SING O1 HO1 no N 27 . 16747 NAG
28 . SING O3 HO3 no N 28 . 16747 NAG
29 . SING O4 HO4 no N 29 . 16747 NAG
30 . SING O6 HO6 no N 30 . 16747 NAG
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16747
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '40% Acetonitrile 50% H2O 10% D20'
_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 'Glycocin A' 'natural abundance' 1 $assembly . . . . 3 . . mM . . . . 16747 1
2 Acetonitrile 'natural abundance' . . . . . . 40 . . % . . . . 16747 1
3 H2O 'natural abundance' . . . . . . 50 . . % . . . . 16747 1
4 D2O [U-2H] . . . . . . 10 . . % . . . . 16747 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 16747
_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 16747 1
pH . . pH 16747 1
pressure 1 . atm 16747 1
temperature 310 . K 16747 1
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 16747
_Software.ID 1
_Software.Name ARIA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Linge, O'Donoghue and Nilges' . . 16747 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 16747 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 16747
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details cryoprobe
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 16747
_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 . 700 cryoprobe . . 16747 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 16747
_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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1
3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1
4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1
5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1
6 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 1
7 '2D 1H-13C H2BC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16747 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 16747
_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
C 13 water protons . . . . ppm 4.29 internal indirect 0.2514502006 . . . . . . . . . 16747 1
H 1 water protons . . . . ppm 4.29 internal direct 1.0 . . . . . . . . . 16747 1
N 15 water protons . . . . ppm 4.29 internal indirect 0.1013291196 . . . . . . . . . 16747 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 16747
_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 .
_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-15N HSQC' . . . 16747 1
2 '2D 1H-13C HSQC' . . . 16747 1
3 '2D 1H-1H TOCSY' . . . 16747 1
4 '2D 1H-1H NOESY' . . . 16747 1
5 '2D DQF-COSY' . . . 16747 1
6 '2D 1H-13C HMBC' . . . 16747 1
7 '2D 1H-13C H2BC' . . . 16747 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 LYS HA H 1 4.133 0.000 . 1 . . . . 1 K HA . 16747 1
2 . 1 1 1 1 LYS HB2 H 1 1.685 0.000 . 2 . . . . 1 K HB . 16747 1
3 . 1 1 1 1 LYS HB3 H 1 1.685 0.000 . 2 . . . . 1 K HB . 16747 1
4 . 1 1 1 1 LYS HD2 H 1 1.435 0.000 . 2 . . . . 1 K HD2 . 16747 1
5 . 1 1 1 1 LYS HD3 H 1 1.401 0.000 . 2 . . . . 1 K HD3 . 16747 1
6 . 1 1 1 1 LYS HE2 H 1 2.830 0.000 . 2 . . . . 1 K HE . 16747 1
7 . 1 1 1 1 LYS HE3 H 1 2.830 0.000 . 2 . . . . 1 K HE . 16747 1
8 . 1 1 1 1 LYS HG2 H 1 1.334 0.000 . 2 . . . . 1 K HG . 16747 1
9 . 1 1 1 1 LYS HG3 H 1 1.334 0.000 . 2 . . . . 1 K HG . 16747 1
10 . 1 1 1 1 LYS CA C 13 51.650 0.000 . 1 . . . . 1 K CA . 16747 1
11 . 1 1 1 1 LYS CB C 13 29.270 0.000 . 1 . . . . 1 K CB . 16747 1
12 . 1 1 1 1 LYS CD C 13 26.130 0.000 . 1 . . . . 1 K CD . 16747 1
13 . 1 1 1 1 LYS CE C 13 39.360 0.000 . 1 . . . . 1 K CE . 16747 1
14 . 1 1 1 1 LYS CG C 13 21.018 0.000 . 1 . . . . 1 K CG . 16747 1
15 . 1 1 2 2 PRO HA H 1 4.248 0.000 . 1 . . . . 2 P HA . 16747 1
16 . 1 1 2 2 PRO HB2 H 1 1.975 0.000 . 2 . . . . 2 P HB2 . 16747 1
17 . 1 1 2 2 PRO HB3 H 1 1.302 0.000 . 2 . . . . 2 P HB3 . 16747 1
18 . 1 1 2 2 PRO HD2 H 1 3.584 0.000 . 2 . . . . 2 P HD2 . 16747 1
19 . 1 1 2 2 PRO HD3 H 1 3.321 0.000 . 2 . . . . 2 P HD3 . 16747 1
20 . 1 1 2 2 PRO HG2 H 1 1.791 0.000 . 2 . . . . 2 P HG2 . 16747 1
21 . 1 1 2 2 PRO HG3 H 1 1.715 0.000 . 2 . . . . 2 P HG3 . 16747 1
22 . 1 1 2 2 PRO CA C 13 60.293 0.000 . 1 . . . . 2 P CA . 16747 1
23 . 1 1 2 2 PRO CB C 13 29.142 0.000 . 1 . . . . 2 P CB . 16747 1
24 . 1 1 2 2 PRO CD C 13 47.733 0.000 . 1 . . . . 2 P CD . 16747 1
25 . 1 1 2 2 PRO CG C 13 24.830 0.000 . 1 . . . . 2 P CG . 16747 1
26 . 1 1 3 3 ALA H H 1 8.263 0.000 . 1 . . . . 3 A H . 16747 1
27 . 1 1 3 3 ALA HA H 1 4.192 0.000 . 1 . . . . 3 A HA . 16747 1
28 . 1 1 3 3 ALA HB1 H 1 1.386 0.000 . 1 . . . . 3 A HB . 16747 1
29 . 1 1 3 3 ALA HB2 H 1 1.386 0.000 . 1 . . . . 3 A HB . 16747 1
30 . 1 1 3 3 ALA HB3 H 1 1.386 0.000 . 1 . . . . 3 A HB . 16747 1
31 . 1 1 3 3 ALA CA C 13 51.027 0.000 . 1 . . . . 3 A CA . 16747 1
32 . 1 1 3 3 ALA CB C 13 16.016 0.000 . 1 . . . . 3 A CB . 16747 1
33 . 1 1 3 3 ALA N N 15 124.673 0.000 . 1 . . . . 3 A N . 16747 1
34 . 1 1 4 4 TRP H H 1 7.652 0.000 . 1 . . . . 4 W H . 16747 1
35 . 1 1 4 4 TRP HA H 1 4.399 0.000 . 1 . . . . 4 W HA . 16747 1
36 . 1 1 4 4 TRP HB2 H 1 3.281 0.000 . 2 . . . . 4 W HB2 . 16747 1
37 . 1 1 4 4 TRP HB3 H 1 3.180 0.000 . 2 . . . . 4 W HB3 . 16747 1
38 . 1 1 4 4 TRP HD1 H 1 7.230 0.000 . 1 . . . . 4 W HD1 . 16747 1
39 . 1 1 4 4 TRP HE1 H 1 10.025 0.000 . 1 . . . . 4 W HE1 . 16747 1
40 . 1 1 4 4 TRP HE3 H 1 7.394 0.000 . 1 . . . . 4 W HE3 . 16747 1
41 . 1 1 4 4 TRP HH2 H 1 6.998 0.000 . 1 . . . . 4 W HH2 . 16747 1
42 . 1 1 4 4 TRP HZ2 H 1 7.337 0.000 . 1 . . . . 4 W HZ2 . 16747 1
43 . 1 1 4 4 TRP HZ3 H 1 6.935 0.000 . 1 . . . . 4 W HZ3 . 16747 1
44 . 1 1 4 4 TRP CA C 13 56.284 0.000 . 1 . . . . 4 W CA . 16747 1
45 . 1 1 4 4 TRP CB C 13 26.298 0.000 . 1 . . . . 4 W CB . 16747 1
46 . 1 1 4 4 TRP CD1 C 13 124.714 0.000 . 1 . . . . 4 W CD1 . 16747 1
47 . 1 1 4 4 TRP CE3 C 13 118.065 0.000 . 1 . . . . 4 W CE3 . 16747 1
48 . 1 1 4 4 TRP CH2 C 13 121.566 0.000 . 1 . . . . 4 W CH2 . 16747 1
49 . 1 1 4 4 TRP CZ2 C 13 111.812 0.000 . 1 . . . . 4 W CZ2 . 16747 1
50 . 1 1 4 4 TRP CZ3 C 13 119.083 0.000 . 1 . . . . 4 W CZ3 . 16747 1
51 . 1 1 4 4 TRP N N 15 116.125 0.000 . 1 . . . . 4 W N . 16747 1
52 . 1 1 4 4 TRP NE1 N 15 129.680 0.000 . 1 . . . . 4 W NE1 . 16747 1
53 . 1 1 5 5 CYS H H 1 7.929 0.000 . 1 . . . . 5 C H . 16747 1
54 . 1 1 5 5 CYS HA H 1 4.178 0.000 . 1 . . . . 5 C HA . 16747 1
55 . 1 1 5 5 CYS HB2 H 1 2.646 0.000 . 2 . . . . 5 C HB2 . 16747 1
56 . 1 1 5 5 CYS HB3 H 1 2.378 0.000 . 2 . . . . 5 C HB3 . 16747 1
57 . 1 1 5 5 CYS CA C 13 55.191 0.000 . 1 . . . . 5 C CA . 16747 1
58 . 1 1 5 5 CYS CB C 13 36.503 0.000 . 1 . . . . 5 C CB . 16747 1
59 . 1 1 5 5 CYS N N 15 117.812 0.000 . 1 . . . . 5 C N . 16747 1
60 . 1 1 6 6 TRP H H 1 7.477 0.000 . 1 . . . . 6 W H . 16747 1
61 . 1 1 6 6 TRP HA H 1 4.385 0.000 . 1 . . . . 6 W HA . 16747 1
62 . 1 1 6 6 TRP HB2 H 1 3.229 0.000 . 2 . . . . 6 W HB2 . 16747 1
63 . 1 1 6 6 TRP HB3 H 1 3.126 0.000 . 2 . . . . 6 W HB3 . 16747 1
64 . 1 1 6 6 TRP HD1 H 1 7.034 0.000 . 1 . . . . 6 W HD1 . 16747 1
65 . 1 1 6 6 TRP HE1 H 1 9.867 0.000 . 1 . . . . 6 W HE1 . 16747 1
66 . 1 1 6 6 TRP HE3 H 1 7.402 0.000 . 1 . . . . 6 W HE3 . 16747 1
67 . 1 1 6 6 TRP HH2 H 1 7.110 0.000 . 1 . . . . 6 W HH2 . 16747 1
68 . 1 1 6 6 TRP HZ2 H 1 7.368 0.000 . 1 . . . . 6 W HZ2 . 16747 1
69 . 1 1 6 6 TRP HZ3 H 1 6.940 0.000 . 1 . . . . 6 W HZ3 . 16747 1
70 . 1 1 6 6 TRP CA C 13 57.014 0.000 . 1 . . . . 6 W CA . 16747 1
71 . 1 1 6 6 TRP CB C 13 26.653 0.000 . 1 . . . . 6 W CB . 16747 1
72 . 1 1 6 6 TRP CD1 C 13 124.354 0.000 . 1 . . . . 6 W CD1 . 16747 1
73 . 1 1 6 6 TRP CE3 C 13 118.141 0.000 . 1 . . . . 6 W CE3 . 16747 1
74 . 1 1 6 6 TRP CH2 C 13 121.772 0.000 . 1 . . . . 6 W CH2 . 16747 1
75 . 1 1 6 6 TRP CZ2 C 13 111.730 0.000 . 1 . . . . 6 W CZ2 . 16747 1
76 . 1 1 6 6 TRP CZ3 C 13 119.190 0.000 . 1 . . . . 6 W CZ3 . 16747 1
77 . 1 1 6 6 TRP N N 15 120.114 0.000 . 1 . . . . 6 W N . 16747 1
78 . 1 1 6 6 TRP NE1 N 15 128.354 0.000 . 1 . . . . 6 W NE1 . 16747 1
79 . 1 1 7 7 TYR H H 1 7.793 0.000 . 1 . . . . 7 Y H . 16747 1
80 . 1 1 7 7 TYR HA H 1 4.230 0.000 . 1 . . . . 7 Y HA . 16747 1
81 . 1 1 7 7 TYR HB2 H 1 3.022 0.000 . 2 . . . . 7 Y HB2 . 16747 1
82 . 1 1 7 7 TYR HB3 H 1 2.916 0.000 . 2 . . . . 7 Y HB3 . 16747 1
83 . 1 1 7 7 TYR HD1 H 1 7.025 0.000 . 3 . . . . 7 Y HD . 16747 1
84 . 1 1 7 7 TYR HD2 H 1 7.025 0.000 . 3 . . . . 7 Y HD . 16747 1
85 . 1 1 7 7 TYR HE1 H 1 6.738 0.000 . 3 . . . . 7 Y HE . 16747 1
86 . 1 1 7 7 TYR HE2 H 1 6.738 0.000 . 3 . . . . 7 Y HE . 16747 1
87 . 1 1 7 7 TYR CA C 13 57.576 0.000 . 1 . . . . 7 Y CA . 16747 1
88 . 1 1 7 7 TYR CB C 13 35.917 0.000 . 1 . . . . 7 Y CB . 16747 1
89 . 1 1 7 7 TYR CD1 C 13 130.338 0.000 . 3 . . . . 7 Y CD1 . 16747 1
90 . 1 1 7 7 TYR CE1 C 13 115.478 0.000 . 3 . . . . 7 Y CE1 . 16747 1
91 . 1 1 7 7 TYR N N 15 117.795 0.000 . 1 . . . . 7 Y N . 16747 1
92 . 1 1 8 8 THR H H 1 7.861 0.000 . 1 . . . . 8 T H . 16747 1
93 . 1 1 8 8 THR HA H 1 3.776 0.000 . 1 . . . . 8 T HA . 16747 1
94 . 1 1 8 8 THR HB H 1 4.040 0.000 . 1 . . . . 8 T HB . 16747 1
95 . 1 1 8 8 THR HG21 H 1 1.111 0.000 . 1 . . . . 8 T HG2 . 16747 1
96 . 1 1 8 8 THR HG22 H 1 1.111 0.000 . 1 . . . . 8 T HG2 . 16747 1
97 . 1 1 8 8 THR HG23 H 1 1.111 0.000 . 1 . . . . 8 T HG2 . 16747 1
98 . 1 1 8 8 THR CA C 13 63.655 0.000 . 1 . . . . 8 T CA . 16747 1
99 . 1 1 8 8 THR CB C 13 66.034 0.000 . 1 . . . . 8 T CB . 16747 1
100 . 1 1 8 8 THR CG2 C 13 19.581 0.000 . 1 . . . . 8 T CG2 . 16747 1
101 . 1 1 8 8 THR N N 15 114.136 0.000 . 1 . . . . 8 T N . 16747 1
102 . 1 1 9 9 LEU H H 1 7.754 0.000 . 1 . . . . 9 L H . 16747 1
103 . 1 1 9 9 LEU HA H 1 3.915 0.000 . 1 . . . . 9 L HA . 16747 1
104 . 1 1 9 9 LEU HB2 H 1 1.718 0.000 . 2 . . . . 9 L HB2 . 16747 1
105 . 1 1 9 9 LEU HB3 H 1 1.661 0.000 . 2 . . . . 9 L HB3 . 16747 1
106 . 1 1 9 9 LEU HD11 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1
107 . 1 1 9 9 LEU HD12 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1
108 . 1 1 9 9 LEU HD13 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1
109 . 1 1 9 9 LEU HD21 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1
110 . 1 1 9 9 LEU HD22 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1
111 . 1 1 9 9 LEU HD23 H 1 0.763 0.000 . 2 . . . . 9 L HD . 16747 1
112 . 1 1 9 9 LEU HG H 1 1.575 0.000 . 1 . . . . 9 L HG . 16747 1
113 . 1 1 9 9 LEU CA C 13 55.527 0.000 . 1 . . . . 9 L CA . 16747 1
114 . 1 1 9 9 LEU CB C 13 38.780 0.000 . 1 . . . . 9 L CB . 16747 1
115 . 1 1 9 9 LEU CD1 C 13 21.782 0.000 . 2 . . . . 9 L CD1 . 16747 1
116 . 1 1 9 9 LEU CG C 13 24.375 0.000 . 1 . . . . 9 L CG . 16747 1
117 . 1 1 9 9 LEU N N 15 121.846 0.000 . 1 . . . . 9 L N . 16747 1
118 . 1 1 10 10 ALA H H 1 7.588 0.000 . 1 . . . . 10 A H . 16747 1
119 . 1 1 10 10 ALA HA H 1 3.997 0.000 . 1 . . . . 10 A HA . 16747 1
120 . 1 1 10 10 ALA HB1 H 1 1.290 0.000 . 1 . . . . 10 A HB . 16747 1
121 . 1 1 10 10 ALA HB2 H 1 1.290 0.000 . 1 . . . . 10 A HB . 16747 1
122 . 1 1 10 10 ALA HB3 H 1 1.290 0.000 . 1 . . . . 10 A HB . 16747 1
123 . 1 1 10 10 ALA CA C 13 51.832 0.000 . 1 . . . . 10 A CA . 16747 1
124 . 1 1 10 10 ALA CB C 13 15.590 0.000 . 1 . . . . 10 A CB . 16747 1
125 . 1 1 10 10 ALA N N 15 120.282 0.000 . 1 . . . . 10 A N . 16747 1
126 . 1 1 11 11 MET H H 1 7.792 0.000 . 1 . . . . 11 M H . 16747 1
127 . 1 1 11 11 MET HA H 1 4.247 0.000 . 1 . . . . 11 M HA . 16747 1
128 . 1 1 11 11 MET HB2 H 1 1.958 0.000 . 2 . . . . 11 M HB2 . 16747 1
129 . 1 1 11 11 MET HB3 H 1 1.910 0.000 . 2 . . . . 11 M HB3 . 16747 1
130 . 1 1 11 11 MET HG2 H 1 2.409 0.000 . 2 . . . . 11 M HG2 . 16747 1
131 . 1 1 11 11 MET HG3 H 1 2.312 0.000 . 2 . . . . 11 M HG3 . 16747 1
132 . 1 1 11 11 MET CA C 13 54.307 0.000 . 1 . . . . 11 M CA . 16747 1
133 . 1 1 11 11 MET CB C 13 30.148 0.000 . 1 . . . . 11 M CB . 16747 1
134 . 1 1 11 11 MET CG C 13 29.563 0.000 . 1 . . . . 11 M CG . 16747 1
135 . 1 1 11 11 MET N N 15 114.918 0.000 . 1 . . . . 11 M N . 16747 1
136 . 1 1 12 12 CYS H H 1 8.179 0.000 . 1 . . . . 12 C H . 16747 1
137 . 1 1 12 12 CYS HA H 1 4.569 0.000 . 1 . . . . 12 C HA . 16747 1
138 . 1 1 12 12 CYS HB2 H 1 3.131 0.000 . 2 . . . . 12 C HB2 . 16747 1
139 . 1 1 12 12 CYS HB3 H 1 3.060 0.000 . 2 . . . . 12 C HB3 . 16747 1
140 . 1 1 12 12 CYS CA C 13 55.531 0.000 . 1 . . . . 12 C CA . 16747 1
141 . 1 1 12 12 CYS CB C 13 39.782 0.000 . 1 . . . . 12 C CB . 16747 1
142 . 1 1 12 12 CYS N N 15 117.220 0.000 . 1 . . . . 12 C N . 16747 1
143 . 1 1 13 13 GLY H H 1 8.135 0.000 . 1 . . . . 13 G H . 16747 1
144 . 1 1 13 13 GLY HA2 H 1 3.877 0.000 . 2 . . . . 13 G HA2 . 16747 1
145 . 1 1 13 13 GLY HA3 H 1 3.805 0.000 . 2 . . . . 13 G HA3 . 16747 1
146 . 1 1 13 13 GLY CA C 13 43.443 0.000 . 1 . . . . 13 G CA . 16747 1
147 . 1 1 13 13 GLY N N 15 108.637 0.000 . 1 . . . . 13 G N . 16747 1
148 . 1 1 14 14 ALA H H 1 7.662 0.000 . 1 . . . . 14 A H . 16747 1
149 . 1 1 14 14 ALA HA H 1 4.308 0.000 . 1 . . . . 14 A HA . 16747 1
150 . 1 1 14 14 ALA HB1 H 1 1.348 0.000 . 1 . . . . 14 A HB . 16747 1
151 . 1 1 14 14 ALA HB2 H 1 1.348 0.000 . 1 . . . . 14 A HB . 16747 1
152 . 1 1 14 14 ALA HB3 H 1 1.348 0.000 . 1 . . . . 14 A HB . 16747 1
153 . 1 1 14 14 ALA CA C 13 49.554 0.000 . 1 . . . . 14 A CA . 16747 1
154 . 1 1 14 14 ALA CB C 13 16.417 0.000 . 1 . . . . 14 A CB . 16747 1
155 . 1 1 14 14 ALA N N 15 121.466 0.000 . 1 . . . . 14 A N . 16747 1
156 . 1 1 15 15 GLY H H 1 7.683 0.000 . 1 . . . . 15 G H . 16747 1
157 . 1 1 15 15 GLY HA2 H 1 3.931 0.000 . 2 . . . . 15 G HA2 . 16747 1
158 . 1 1 15 15 GLY HA3 H 1 3.695 0.000 . 2 . . . . 15 G HA3 . 16747 1
159 . 1 1 15 15 GLY CA C 13 42.800 0.000 . 1 . . . . 15 G CA . 16747 1
160 . 1 1 15 15 GLY N N 15 104.937 0.000 . 1 . . . . 15 G N . 16747 1
161 . 1 1 16 16 TYR H H 1 7.607 0.000 . 1 . . . . 16 Y H . 16747 1
162 . 1 1 16 16 TYR HA H 1 4.454 0.000 . 1 . . . . 16 Y HA . 16747 1
163 . 1 1 16 16 TYR HB2 H 1 2.941 0.000 . 2 . . . . 16 Y HB2 . 16747 1
164 . 1 1 16 16 TYR HB3 H 1 2.820 0.000 . 2 . . . . 16 Y HB3 . 16747 1
165 . 1 1 16 16 TYR HD1 H 1 7.040 0.000 . 3 . . . . 16 Y HD . 16747 1
166 . 1 1 16 16 TYR HD2 H 1 7.040 0.000 . 3 . . . . 16 Y HD . 16747 1
167 . 1 1 16 16 TYR HE1 H 1 6.711 0.000 . 3 . . . . 16 Y HE . 16747 1
168 . 1 1 16 16 TYR HE2 H 1 6.711 0.000 . 3 . . . . 16 Y HE . 16747 1
169 . 1 1 16 16 TYR CA C 13 55.264 0.000 . 1 . . . . 16 Y CA . 16747 1
170 . 1 1 16 16 TYR CB C 13 36.085 0.000 . 1 . . . . 16 Y CB . 16747 1
171 . 1 1 16 16 TYR CD1 C 13 130.437 0.000 . 3 . . . . 16 Y CD1 . 16747 1
172 . 1 1 16 16 TYR CE1 C 13 115.445 0.000 . 3 . . . . 16 Y CE1 . 16747 1
173 . 1 1 16 16 TYR N N 15 118.726 0.000 . 1 . . . . 16 Y N . 16747 1
174 . 1 1 17 17 ASP H H 1 7.958 0.000 . 1 . . . . 17 D H . 16747 1
175 . 1 1 17 17 ASP HA H 1 4.608 0.000 . 1 . . . . 17 D HA . 16747 1
176 . 1 1 17 17 ASP HB2 H 1 2.852 0.000 . 2 . . . . 17 D HB2 . 16747 1
177 . 1 1 17 17 ASP HB3 H 1 2.659 0.000 . 2 . . . . 17 D HB3 . 16747 1
178 . 1 1 17 17 ASP CA C 13 50.219 0.000 . 1 . . . . 17 D CA . 16747 1
179 . 1 1 17 17 ASP CB C 13 35.614 0.000 . 1 . . . . 17 D CB . 16747 1
180 . 1 1 17 17 ASP N N 15 118.393 0.000 . 1 . . . . 17 D N . 16747 1
181 . 1 1 18 18 SER H H 1 7.999 0.000 . 1 . . . . 18 S H . 16747 1
182 . 1 1 18 18 SER HA H 1 4.275 0.000 . 1 . . . . 18 S HA . 16747 1
183 . 1 1 18 18 SER HB2 H 1 3.983 0.000 . 2 . . . . 18 S HB2 . 16747 1
184 . 1 1 18 18 SER HB3 H 1 3.804 0.000 . 2 . . . . 18 S HB3 . 16747 1
185 . 1 1 18 18 SER CA C 13 55.567 0.000 . 1 . . . . 18 S CA . 16747 1
186 . 1 1 18 18 SER CB C 13 67.543 0.000 . 1 . . . . 18 S CB . 16747 1
187 . 1 1 18 18 SER N N 15 116.058 0.000 . 1 . . . . 18 S N . 16747 1
188 . 1 1 19 19 GLY H H 1 8.309 0.000 . 1 . . . . 19 G H . 16747 1
189 . 1 1 19 19 GLY HA2 H 1 3.965 0.000 . 2 . . . . 19 G HA2 . 16747 1
190 . 1 1 19 19 GLY HA3 H 1 3.813 0.000 . 2 . . . . 19 G HA3 . 16747 1
191 . 1 1 19 19 GLY CA C 13 44.386 0.000 . 1 . . . . 19 G CA . 16747 1
192 . 1 1 19 19 GLY N N 15 111.343 0.000 . 1 . . . . 19 G N . 16747 1
193 . 1 1 20 20 THR H H 1 7.817 0.000 . 1 . . . . 20 T H . 16747 1
194 . 1 1 20 20 THR HA H 1 4.121 0.000 . 1 . . . . 20 T HA . 16747 1
195 . 1 1 20 20 THR HB H 1 4.130 0.000 . 1 . . . . 20 T HB . 16747 1
196 . 1 1 20 20 THR HG21 H 1 1.181 0.000 . 1 . . . . 20 T HG2 . 16747 1
197 . 1 1 20 20 THR HG22 H 1 1.181 0.000 . 1 . . . . 20 T HG2 . 16747 1
198 . 1 1 20 20 THR HG23 H 1 1.181 0.000 . 1 . . . . 20 T HG2 . 16747 1
199 . 1 1 20 20 THR CA C 13 62.254 0.000 . 1 . . . . 20 T CA . 16747 1
200 . 1 1 20 20 THR CB C 13 66.086 0.000 . 1 . . . . 20 T CB . 16747 1
201 . 1 1 20 20 THR CG2 C 13 19.693 0.000 . 1 . . . . 20 T CG2 . 16747 1
202 . 1 1 20 20 THR N N 15 116.125 0.000 . 1 . . . . 20 T N . 16747 1
203 . 1 1 21 21 CYS H H 1 7.991 0.000 . 1 . . . . 21 C H . 16747 1
204 . 1 1 21 21 CYS HA H 1 4.210 0.000 . 1 . . . . 21 C HA . 16747 1
205 . 1 1 21 21 CYS HB2 H 1 3.113 0.000 . 2 . . . . 21 C HB2 . 16747 1
206 . 1 1 21 21 CYS HB3 H 1 2.924 0.000 . 2 . . . . 21 C HB3 . 16747 1
207 . 1 1 21 21 CYS CA C 13 56.965 0.000 . 1 . . . . 21 C CA . 16747 1
208 . 1 1 21 21 CYS CB C 13 38.055 0.000 . 1 . . . . 21 C CB . 16747 1
209 . 1 1 21 21 CYS N N 15 119.678 0.000 . 1 . . . . 21 C N . 16747 1
210 . 1 1 22 22 ASP H H 1 8.445 0.000 . 1 . . . . 22 D H . 16747 1
211 . 1 1 22 22 ASP HA H 1 4.464 0.000 . 1 . . . . 22 D HA . 16747 1
212 . 1 1 22 22 ASP HB2 H 1 2.940 0.000 . 2 . . . . 22 D HB2 . 16747 1
213 . 1 1 22 22 ASP HB3 H 1 2.862 0.000 . 2 . . . . 22 D HB3 . 16747 1
214 . 1 1 22 22 ASP CA C 13 53.920 0.000 . 1 . . . . 22 D CA . 16747 1
215 . 1 1 22 22 ASP CB C 13 34.891 0.000 . 1 . . . . 22 D CB . 16747 1
216 . 1 1 22 22 ASP N N 15 119.041 0.000 . 1 . . . . 22 D N . 16747 1
217 . 1 1 23 23 TYR H H 1 8.028 0.000 . 1 . . . . 23 Y H . 16747 1
218 . 1 1 23 23 TYR HA H 1 4.184 0.000 . 1 . . . . 23 Y HA . 16747 1
219 . 1 1 23 23 TYR HB2 H 1 3.149 0.000 . 2 . . . . 23 Y HB2 . 16747 1
220 . 1 1 23 23 TYR HB3 H 1 3.107 0.000 . 2 . . . . 23 Y HB3 . 16747 1
221 . 1 1 23 23 TYR HD1 H 1 6.963 0.000 . 3 . . . . 23 Y HD . 16747 1
222 . 1 1 23 23 TYR HD2 H 1 6.963 0.000 . 3 . . . . 23 Y HD . 16747 1
223 . 1 1 23 23 TYR HE1 H 1 6.537 0.000 . 3 . . . . 23 Y HE . 16747 1
224 . 1 1 23 23 TYR HE2 H 1 6.537 0.000 . 3 . . . . 23 Y HE . 16747 1
225 . 1 1 23 23 TYR CA C 13 59.002 0.000 . 1 . . . . 23 Y CA . 16747 1
226 . 1 1 23 23 TYR CB C 13 35.688 0.000 . 1 . . . . 23 Y CB . 16747 1
227 . 1 1 23 23 TYR CD1 C 13 130.310 0.000 . 3 . . . . 23 Y CD1 . 16747 1
228 . 1 1 23 23 TYR CE1 C 13 115.315 0.000 . 3 . . . . 23 Y CE1 . 16747 1
229 . 1 1 23 23 TYR N N 15 121.690 0.000 . 1 . . . . 23 Y N . 16747 1
230 . 1 1 24 24 MET H H 1 8.432 0.000 . 1 . . . . 24 M H . 16747 1
231 . 1 1 24 24 MET HA H 1 4.127 0.000 . 1 . . . . 24 M HA . 16747 1
232 . 1 1 24 24 MET HB2 H 1 2.247 0.000 . 2 . . . . 24 M HB2 . 16747 1
233 . 1 1 24 24 MET HB3 H 1 2.178 0.000 . 2 . . . . 24 M HB3 . 16747 1
234 . 1 1 24 24 MET HG2 H 1 2.668 0.000 . 2 . . . . 24 M HG2 . 16747 1
235 . 1 1 24 24 MET HG3 H 1 2.561 0.000 . 2 . . . . 24 M HG3 . 16747 1
236 . 1 1 24 24 MET CA C 13 56.336 0.000 . 1 . . . . 24 M CA . 16747 1
237 . 1 1 24 24 MET CB C 13 28.748 0.000 . 1 . . . . 24 M CB . 16747 1
238 . 1 1 24 24 MET CG C 13 29.491 0.000 . 1 . . . . 24 M CG . 16747 1
239 . 1 1 24 24 MET N N 15 120.159 0.000 . 1 . . . . 24 M N . 16747 1
240 . 1 1 25 25 TYR H H 1 8.903 0.000 . 1 . . . . 25 Y H . 16747 1
241 . 1 1 25 25 TYR HA H 1 4.132 0.000 . 1 . . . . 25 Y HA . 16747 1
242 . 1 1 25 25 TYR HB2 H 1 3.109 0.000 . 2 . . . . 25 Y HB2 . 16747 1
243 . 1 1 25 25 TYR HB3 H 1 3.048 0.000 . 2 . . . . 25 Y HB3 . 16747 1
244 . 1 1 25 25 TYR HD1 H 1 6.966 0.000 . 3 . . . . 25 Y HD . 16747 1
245 . 1 1 25 25 TYR HD2 H 1 6.966 0.000 . 3 . . . . 25 Y HD . 16747 1
246 . 1 1 25 25 TYR HE1 H 1 6.474 0.000 . 3 . . . . 25 Y HE . 16747 1
247 . 1 1 25 25 TYR HE2 H 1 6.474 0.000 . 3 . . . . 25 Y HE . 16747 1
248 . 1 1 25 25 TYR CA C 13 59.706 0.000 . 1 . . . . 25 Y CA . 16747 1
249 . 1 1 25 25 TYR CB C 13 35.622 0.000 . 1 . . . . 25 Y CB . 16747 1
250 . 1 1 25 25 TYR CD1 C 13 130.426 0.000 . 3 . . . . 25 Y CD1 . 16747 1
251 . 1 1 25 25 TYR CE1 C 13 115.170 0.000 . 3 . . . . 25 Y CE1 . 16747 1
252 . 1 1 25 25 TYR N N 15 120.378 0.000 . 1 . . . . 25 Y N . 16747 1
253 . 1 1 26 26 SER H H 1 8.002 0.000 . 1 . . . . 26 S H . 16747 1
254 . 1 1 26 26 SER HA H 1 4.111 0.000 . 1 . . . . 26 S HA . 16747 1
255 . 1 1 26 26 SER HB2 H 1 3.801 0.000 . 2 . . . . 26 S HB . 16747 1
256 . 1 1 26 26 SER HB3 H 1 3.801 0.000 . 2 . . . . 26 S HB . 16747 1
257 . 1 1 26 26 SER CA C 13 58.249 0.000 . 1 . . . . 26 S CA . 16747 1
258 . 1 1 26 26 SER CB C 13 60.635 0.000 . 1 . . . . 26 S CB . 16747 1
259 . 1 1 26 26 SER N N 15 112.483 0.000 . 1 . . . . 26 S N . 16747 1
260 . 1 1 27 27 HIS H H 1 7.870 0.000 . 1 . . . . 27 H H . 16747 1
261 . 1 1 27 27 HIS HA H 1 4.243 0.000 . 1 . . . . 27 H HA . 16747 1
262 . 1 1 27 27 HIS HB2 H 1 3.026 0.000 . 2 . . . . 27 H HB2 . 16747 1
263 . 1 1 27 27 HIS HB3 H 1 2.697 0.000 . 2 . . . . 27 H HB3 . 16747 1
264 . 1 1 27 27 HIS HD2 H 1 6.930 0.000 . 1 . . . . 27 H HD2 . 16747 1
265 . 1 1 27 27 HIS HE1 H 1 8.194 0.000 . 1 . . . . 27 H HE1 . 16747 1
266 . 1 1 27 27 HIS CA C 13 55.604 0.000 . 1 . . . . 27 H CA . 16747 1
267 . 1 1 27 27 HIS CB C 13 25.678 0.000 . 1 . . . . 27 H CB . 16747 1
268 . 1 1 27 27 HIS CD2 C 13 116.965 0.000 . 1 . . . . 27 H CD2 . 16747 1
269 . 1 1 27 27 HIS CE1 C 13 133.511 0.000 . 1 . . . . 27 H CE1 . 16747 1
270 . 1 1 27 27 HIS N N 15 116.438 0.000 . 1 . . . . 27 H N . 16747 1
271 . 1 1 28 28 CYS H H 1 8.140 0.000 . 1 . . . . 28 C H . 16747 1
272 . 1 1 28 28 CYS HA H 1 4.235 0.000 . 1 . . . . 28 C HA . 16747 1
273 . 1 1 28 28 CYS HB2 H 1 2.749 0.000 . 2 . . . . 28 C HB2 . 16747 1
274 . 1 1 28 28 CYS HB3 H 1 1.802 0.000 . 2 . . . . 28 C HB3 . 16747 1
275 . 1 1 28 28 CYS CA C 13 55.370 0.000 . 1 . . . . 28 C CA . 16747 1
276 . 1 1 28 28 CYS CB C 13 39.569 0.000 . 1 . . . . 28 C CB . 16747 1
277 . 1 1 28 28 CYS N N 15 115.471 0.000 . 1 . . . . 28 C N . 16747 1
278 . 1 1 29 29 PHE H H 1 7.569 0.000 . 1 . . . . 29 F H . 16747 1
279 . 1 1 29 29 PHE HA H 1 4.609 0.000 . 1 . . . . 29 F HA . 16747 1
280 . 1 1 29 29 PHE HB2 H 1 3.145 0.000 . 2 . . . . 29 F HB2 . 16747 1
281 . 1 1 29 29 PHE HB3 H 1 2.522 0.000 . 2 . . . . 29 F HB3 . 16747 1
282 . 1 1 29 29 PHE HD1 H 1 6.986 0.000 . 3 . . . . 29 F HD . 16747 1
283 . 1 1 29 29 PHE HD2 H 1 6.986 0.000 . 3 . . . . 29 F HD . 16747 1
284 . 1 1 29 29 PHE HE1 H 1 6.997 0.000 . 3 . . . . 29 F HE . 16747 1
285 . 1 1 29 29 PHE HE2 H 1 6.997 0.000 . 3 . . . . 29 F HE . 16747 1
286 . 1 1 29 29 PHE HZ H 1 6.670 0.000 . 1 . . . . 29 F HZ . 16747 1
287 . 1 1 29 29 PHE CA C 13 55.052 0.000 . 1 . . . . 29 F CA . 16747 1
288 . 1 1 29 29 PHE CB C 13 37.714 0.000 . 1 . . . . 29 F CB . 16747 1
289 . 1 1 29 29 PHE CD1 C 13 129.461 0.000 . 3 . . . . 29 F CD1 . 16747 1
290 . 1 1 29 29 PHE CE1 C 13 128.377 0.000 . 3 . . . . 29 F CE1 . 16747 1
291 . 1 1 29 29 PHE CZ C 13 126.635 0.000 . 1 . . . . 29 F CZ . 16747 1
292 . 1 1 29 29 PHE N N 15 115.488 0.000 . 1 . . . . 29 F N . 16747 1
293 . 1 1 30 30 GLY H H 1 7.578 0.000 . 1 . . . . 30 G H . 16747 1
294 . 1 1 30 30 GLY HA2 H 1 3.851 0.000 . 2 . . . . 30 G HA2 . 16747 1
295 . 1 1 30 30 GLY HA3 H 1 3.661 0.000 . 2 . . . . 30 G HA3 . 16747 1
296 . 1 1 30 30 GLY CA C 13 43.102 0.000 . 1 . . . . 30 G CA . 16747 1
297 . 1 1 30 30 GLY N N 15 107.954 0.000 . 1 . . . . 30 G N . 16747 1
298 . 1 1 31 31 ILE H H 1 7.599 0.000 . 1 . . . . 31 I H . 16747 1
299 . 1 1 31 31 ILE HA H 1 4.043 0.000 . 1 . . . . 31 I HA . 16747 1
300 . 1 1 31 31 ILE HB H 1 1.677 0.000 . 1 . . . . 31 I HB . 16747 1
301 . 1 1 31 31 ILE HD11 H 1 0.750 0.000 . 1 . . . . 31 I HD1 . 16747 1
302 . 1 1 31 31 ILE HD12 H 1 0.750 0.000 . 1 . . . . 31 I HD1 . 16747 1
303 . 1 1 31 31 ILE HD13 H 1 0.750 0.000 . 1 . . . . 31 I HD1 . 16747 1
304 . 1 1 31 31 ILE HG12 H 1 1.360 0.000 . 2 . . . . 31 I HG12 . 16747 1
305 . 1 1 31 31 ILE HG13 H 1 1.044 0.000 . 2 . . . . 31 I HG13 . 16747 1
306 . 1 1 31 31 ILE HG21 H 1 0.717 0.000 . 1 . . . . 31 I HG2 . 16747 1
307 . 1 1 31 31 ILE HG22 H 1 0.717 0.000 . 1 . . . . 31 I HG2 . 16747 1
308 . 1 1 31 31 ILE HG23 H 1 0.717 0.000 . 1 . . . . 31 I HG2 . 16747 1
309 . 1 1 31 31 ILE CA C 13 58.173 0.000 . 1 . . . . 31 I CA . 16747 1
310 . 1 1 31 31 ILE CB C 13 36.282 0.000 . 1 . . . . 31 I CB . 16747 1
311 . 1 1 31 31 ILE CD1 C 13 10.279 0.000 . 1 . . . . 31 I CD1 . 16747 1
312 . 1 1 31 31 ILE CG1 C 13 24.557 0.000 . 1 . . . . 31 I CG1 . 16747 1
313 . 1 1 31 31 ILE CG2 C 13 14.636 0.000 . 1 . . . . 31 I CG2 . 16747 1
314 . 1 1 31 31 ILE N N 15 118.638 0.000 . 1 . . . . 31 I N . 16747 1
315 . 1 1 32 32 LYS H H 1 7.978 0.000 . 1 . . . . 32 K H . 16747 1
316 . 1 1 32 32 LYS HA H 1 4.183 0.000 . 1 . . . . 32 K HA . 16747 1
317 . 1 1 32 32 LYS HB2 H 1 1.615 0.000 . 2 . . . . 32 K HB2 . 16747 1
318 . 1 1 32 32 LYS HB3 H 1 1.551 0.000 . 2 . . . . 32 K HB3 . 16747 1
319 . 1 1 32 32 LYS HD2 H 1 1.523 0.000 . 2 . . . . 32 K HD . 16747 1
320 . 1 1 32 32 LYS HD3 H 1 1.523 0.000 . 2 . . . . 32 K HD . 16747 1
321 . 1 1 32 32 LYS HE2 H 1 2.835 0.000 . 2 . . . . 32 K HE . 16747 1
322 . 1 1 32 32 LYS HE3 H 1 2.835 0.000 . 2 . . . . 32 K HE . 16747 1
323 . 1 1 32 32 LYS HG2 H 1 1.275 0.000 . 2 . . . . 32 K HG2 . 16747 1
324 . 1 1 32 32 LYS HG3 H 1 1.223 0.000 . 2 . . . . 32 K HG3 . 16747 1
325 . 1 1 32 32 LYS CA C 13 53.303 0.000 . 1 . . . . 32 K CA . 16747 1
326 . 1 1 32 32 LYS CB C 13 30.445 0.000 . 1 . . . . 32 K CB . 16747 1
327 . 1 1 32 32 LYS CD C 13 26.244 0.000 . 1 . . . . 32 K CD . 16747 1
328 . 1 1 32 32 LYS CE C 13 39.397 0.000 . 1 . . . . 32 K CE . 16747 1
329 . 1 1 32 32 LYS CG C 13 22.087 0.000 . 1 . . . . 32 K CG . 16747 1
330 . 1 1 32 32 LYS N N 15 124.148 0.000 . 1 . . . . 32 K N . 16747 1
331 . 1 1 33 33 HIS H H 1 8.137 0.000 . 1 . . . . 33 H H . 16747 1
332 . 1 1 33 33 HIS HA H 1 4.514 0.000 . 1 . . . . 33 H HA . 16747 1
333 . 1 1 33 33 HIS HB2 H 1 3.085 0.000 . 2 . . . . 33 H HB2 . 16747 1
334 . 1 1 33 33 HIS HB3 H 1 2.952 0.000 . 2 . . . . 33 H HB3 . 16747 1
335 . 1 1 33 33 HIS HD2 H 1 7.133 0.000 . 1 . . . . 33 H HD2 . 16747 1
336 . 1 1 33 33 HIS HE1 H 1 8.436 0.000 . 1 . . . . 33 H HE1 . 16747 1
337 . 1 1 33 33 HIS CA C 13 52.379 0.000 . 1 . . . . 33 H CA . 16747 1
338 . 1 1 33 33 HIS CB C 13 26.588 0.000 . 1 . . . . 33 H CB . 16747 1
339 . 1 1 33 33 HIS CD2 C 13 117.453 0.000 . 1 . . . . 33 H CD2 . 16747 1
340 . 1 1 33 33 HIS CE1 C 13 133.744 0.000 . 1 . . . . 33 H CE1 . 16747 1
341 . 1 1 33 33 HIS N N 15 118.695 0.000 . 1 . . . . 33 H N . 16747 1
342 . 1 1 34 34 HIS H H 1 8.259 0.000 . 1 . . . . 34 H H . 16747 1
343 . 1 1 34 34 HIS HA H 1 4.593 0.000 . 1 . . . . 34 H HA . 16747 1
344 . 1 1 34 34 HIS HB2 H 1 3.129 0.000 . 2 . . . . 34 H HB2 . 16747 1
345 . 1 1 34 34 HIS HB3 H 1 3.034 0.000 . 2 . . . . 34 H HB3 . 16747 1
346 . 1 1 34 34 HIS HD2 H 1 7.175 0.000 . 1 . . . . 34 H HD2 . 16747 1
347 . 1 1 34 34 HIS HE1 H 1 8.477 0.000 . 1 . . . . 34 H HE1 . 16747 1
348 . 1 1 34 34 HIS CA C 13 52.461 0.000 . 1 . . . . 34 H CA . 16747 1
349 . 1 1 34 34 HIS CB C 13 26.653 0.000 . 1 . . . . 34 H CB . 16747 1
350 . 1 1 34 34 HIS CD2 C 13 117.630 0.000 . 1 . . . . 34 H CD2 . 16747 1
351 . 1 1 34 34 HIS CE1 C 13 133.783 0.000 . 1 . . . . 34 H CE1 . 16747 1
352 . 1 1 34 34 HIS N N 15 119.756 0.000 . 1 . . . . 34 H N . 16747 1
353 . 1 1 35 35 SER H H 1 8.202 0.000 . 1 . . . . 35 S H . 16747 1
354 . 1 1 35 35 SER HA H 1 4.405 0.000 . 1 . . . . 35 S HA . 16747 1
355 . 1 1 35 35 SER HB2 H 1 3.797 0.000 . 2 . . . . 35 S HB2 . 16747 1
356 . 1 1 35 35 SER HB3 H 1 3.746 0.000 . 2 . . . . 35 S HB3 . 16747 1
357 . 1 1 35 35 SER CA C 13 55.413 0.000 . 1 . . . . 35 S CA . 16747 1
358 . 1 1 35 35 SER CB C 13 61.326 0.000 . 1 . . . . 35 S CB . 16747 1
359 . 1 1 35 35 SER N N 15 117.374 0.000 . 1 . . . . 35 S N . 16747 1
360 . 1 1 36 36 SER H H 1 8.214 0.000 . 1 . . . . 36 S H . 16747 1
361 . 1 1 36 36 SER HA H 1 4.410 0.000 . 1 . . . . 36 S HA . 16747 1
362 . 1 1 36 36 SER HB2 H 1 3.817 0.000 . 2 . . . . 36 S HB2 . 16747 1
363 . 1 1 36 36 SER HB3 H 1 3.784 0.000 . 2 . . . . 36 S HB3 . 16747 1
364 . 1 1 36 36 SER CA C 13 55.682 0.000 . 1 . . . . 36 S CA . 16747 1
365 . 1 1 36 36 SER CB C 13 61.326 0.000 . 1 . . . . 36 S CB . 16747 1
366 . 1 1 36 36 SER N N 15 117.344 0.000 . 1 . . . . 36 S N . 16747 1
367 . 1 1 37 37 GLY H H 1 8.187 0.000 . 1 . . . . 37 G H . 16747 1
368 . 1 1 37 37 GLY HA2 H 1 3.918 0.000 . 2 . . . . 37 G HA . 16747 1
369 . 1 1 37 37 GLY HA3 H 1 3.918 0.000 . 2 . . . . 37 G HA . 16747 1
370 . 1 1 37 37 GLY CA C 13 42.700 0.000 . 1 . . . . 37 G CA . 16747 1
371 . 1 1 37 37 GLY N N 15 109.822 0.000 . 1 . . . . 37 G N . 16747 1
372 . 1 1 38 38 SER H H 1 7.980 0.000 . 1 . . . . 38 S H . 16747 1
373 . 1 1 38 38 SER HA H 1 4.403 0.000 . 1 . . . . 38 S HA . 16747 1
374 . 1 1 38 38 SER HB2 H 1 3.799 0.000 . 2 . . . . 38 S HB2 . 16747 1
375 . 1 1 38 38 SER HB3 H 1 3.737 0.000 . 2 . . . . 38 S HB3 . 16747 1
376 . 1 1 38 38 SER CA C 13 55.595 0.000 . 1 . . . . 38 S CA . 16747 1
377 . 1 1 38 38 SER CB C 13 61.326 0.000 . 1 . . . . 38 S CB . 16747 1
378 . 1 1 38 38 SER N N 15 114.874 0.000 . 1 . . . . 38 S N . 16747 1
379 . 1 1 39 39 SER H H 1 8.097 0.000 . 1 . . . . 39 S H . 16747 1
380 . 1 1 39 39 SER HA H 1 4.399 0.000 . 1 . . . . 39 S HA . 16747 1
381 . 1 1 39 39 SER HB2 H 1 3.809 0.000 . 2 . . . . 39 S HB2 . 16747 1
382 . 1 1 39 39 SER HB3 H 1 3.745 0.000 . 2 . . . . 39 S HB3 . 16747 1
383 . 1 1 39 39 SER CA C 13 55.782 0.000 . 1 . . . . 39 S CA . 16747 1
384 . 1 1 39 39 SER CB C 13 61.203 0.000 . 1 . . . . 39 S CB . 16747 1
385 . 1 1 39 39 SER N N 15 116.896 0.000 . 1 . . . . 39 S N . 16747 1
386 . 1 1 40 40 SER H H 1 7.940 0.000 . 1 . . . . 40 S H . 16747 1
387 . 1 1 40 40 SER HA H 1 4.320 0.000 . 1 . . . . 40 S HA . 16747 1
388 . 1 1 40 40 SER HB2 H 1 3.664 0.000 . 2 . . . . 40 S HB . 16747 1
389 . 1 1 40 40 SER HB3 H 1 3.664 0.000 . 2 . . . . 40 S HB . 16747 1
390 . 1 1 40 40 SER CA C 13 55.691 0.000 . 1 . . . . 40 S CA . 16747 1
391 . 1 1 40 40 SER CB C 13 61.221 0.000 . 1 . . . . 40 S CB . 16747 1
392 . 1 1 40 40 SER N N 15 116.337 0.000 . 1 . . . . 40 S N . 16747 1
393 . 1 1 41 41 TYR H H 1 7.798 0.000 . 1 . . . . 41 Y H . 16747 1
394 . 1 1 41 41 TYR HA H 1 4.433 0.000 . 1 . . . . 41 Y HA . 16747 1
395 . 1 1 41 41 TYR HB2 H 1 2.926 0.000 . 2 . . . . 41 Y HB2 . 16747 1
396 . 1 1 41 41 TYR HB3 H 1 2.801 0.000 . 2 . . . . 41 Y HB3 . 16747 1
397 . 1 1 41 41 TYR HD1 H 1 7.037 0.000 . 3 . . . . 41 Y HD . 16747 1
398 . 1 1 41 41 TYR HD2 H 1 7.037 0.000 . 3 . . . . 41 Y HD . 16747 1
399 . 1 1 41 41 TYR CA C 13 55.197 0.000 . 1 . . . . 41 Y CA . 16747 1
400 . 1 1 41 41 TYR CB C 13 36.080 0.000 . 1 . . . . 41 Y CB . 16747 1
401 . 1 1 41 41 TYR N N 15 120.673 0.000 . 1 . . . . 41 Y N . 16747 1
402 . 1 1 42 42 HIS H H 1 7.848 0.000 . 1 . . . . 42 H H . 16747 1
403 . 1 1 42 42 HIS HA H 1 4.613 0.000 . 1 . . . . 42 H HA . 16747 1
404 . 1 1 42 42 HIS HB2 H 1 3.146 0.000 . 2 . . . . 42 H HB2 . 16747 1
405 . 1 1 42 42 HIS HB3 H 1 3.054 0.000 . 2 . . . . 42 H HB3 . 16747 1
406 . 1 1 42 42 HIS HD2 H 1 7.122 0.000 . 1 . . . . 42 H HD2 . 16747 1
407 . 1 1 42 42 HIS CA C 13 52.073 0.000 . 1 . . . . 42 H CA . 16747 1
408 . 1 1 42 42 HIS CB C 13 27.006 0.000 . 1 . . . . 42 H CB . 16747 1
409 . 1 1 42 42 HIS N N 15 118.572 0.000 . 1 . . . . 42 H N . 16747 1
410 . 1 1 43 43 CYS H H 1 7.949 0.000 . 1 . . . . 43 C H . 16747 1
411 . 1 1 43 43 CYS HA H 1 4.391 0.000 . 1 . . . . 43 C HA . 16747 1
412 . 1 1 43 43 CYS HB2 H 1 3.197 0.000 . 2 . . . . 43 C HB2 . 16747 1
413 . 1 1 43 43 CYS HB3 H 1 2.904 0.000 . 2 . . . . 43 C HB3 . 16747 1
414 . 1 1 43 43 CYS CA C 13 53.789 0.000 . 1 . . . . 43 C CA . 16747 1
415 . 1 1 43 43 CYS CB C 13 31.310 0.000 . 1 . . . . 43 C CB . 16747 1
416 . 1 1 43 43 CYS N N 15 122.561 0.000 . 1 . . . . 43 C N . 16747 1
stop_
save_