data_17529
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17529
_Entry.Title
;
Third WW domain of human Nedd4L in complex with doubly phosphorylated human smad3 derived peptide.
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2011-03-16
_Entry.Accession_date 2011-03-16
_Entry.Last_release_date 2011-06-23
_Entry.Original_release_date 2011-06-23
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details 'Third WW domain of human Nedd4L (residues 476-515) in complex with doubly phosphorylated human smad3 derived peptide (residues 202-211).'
_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 Maria Macias . J. . 17529
2 Eric Aragon . . . 17529
3 Nina Goerner . . . 17529
4 Alexia-Ileana Zaromytidou . . . 17529
5 Qiaoran Xi . . . 17529
6 Albert Escobedo . . . 17529
7 Joan Massague . . . 17529
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
. 'not applicable' 'not applicable' . 17529
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
CDK . 17529
Nedd4L . 17529
'signal transduction' . 17529
SMAD . 17529
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17529
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 61 17529
'15N chemical shifts' 22 17529
'1H chemical shifts' 276 17529
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 . . 2011-06-23 2011-03-16 original author . 17529
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2LAJ 'BMRB Entry Tracking System' 17529
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 17529
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 21685363
_Citation.Full_citation .
_Citation.Title 'A Smad action turnover switch operated by WW domain readers of a phosphoserine code.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Genes Dev.'
_Citation.Journal_name_full 'Genes & development'
_Citation.Journal_volume 25
_Citation.Journal_issue 12
_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 1275
_Citation.Page_last 1288
_Citation.Year 2011
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Eric Aragon . . . 17529 1
2 Nina Goerner . . . 17529 1
3 Alexia-Ileana Zaromytidou . . . 17529 1
4 Qiaoran Xi . . . 17529 1
5 Albert Escobedo . . . 17529 1
6 Joan Massague . . . 17529 1
7 Maria Macias . J. . 17529 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17529
_Assembly.ID 1
_Assembly.Name 'Nedd4LW3/smad3 complex'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 NEDD4LWW3 1 $NEDD4LWW3 A . yes native no no . . . 17529 1
2 SMAD3 2 $SMAD3 B . yes native no no . . . 17529 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_NEDD4LWW3
_Entity.Sf_category entity
_Entity.Sf_framecode NEDD4LWW3
_Entity.Entry_ID 17529
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name NEDD4LWW3
_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
;
GAMEQSFLPPGWEMRIAPNG
RPFFYDHNTKTTTWEDPRLK
FPVH
;
_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 44
_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 4822.491
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no BMRB 25000 . WW3 . . . . . 100.00 48 97.73 97.73 3.97e-23 . . . . 17529 1
2 no PDB 1WR7 . "Solution Structure Of The Third Ww Domain Of Nedd4-2" . . . . . 81.82 41 97.22 97.22 1.36e-16 . . . . 17529 1
3 no PDB 2LAJ . "Third Ww Domain Of Human Nedd4l In Complex With Doubly Phosphorylated Human Smad3 Derived Peptide" . . . . . 100.00 44 100.00 100.00 6.02e-24 . . . . 17529 1
4 no PDB 2MPT . "Ww3 Domain Of Nedd4l In Complex With Its Hect Domain Py Motif" . . . . . 100.00 48 97.73 97.73 3.97e-23 . . . . 17529 1
5 no GB EPY82706 . "neural precursor cell expressed, developmentally down-regulated 4-like, E3 ubiquitin protein ligase isoform 1 [Camelus ferus]" . . . . . 90.91 698 97.50 97.50 2.20e-18 . . . . 17529 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
1 472 GLY . 17529 1
2 473 ALA . 17529 1
3 474 MET . 17529 1
4 475 GLU . 17529 1
5 476 GLN . 17529 1
6 477 SER . 17529 1
7 478 PHE . 17529 1
8 479 LEU . 17529 1
9 480 PRO . 17529 1
10 481 PRO . 17529 1
11 482 GLY . 17529 1
12 483 TRP . 17529 1
13 484 GLU . 17529 1
14 485 MET . 17529 1
15 486 ARG . 17529 1
16 487 ILE . 17529 1
17 488 ALA . 17529 1
18 489 PRO . 17529 1
19 490 ASN . 17529 1
20 491 GLY . 17529 1
21 492 ARG . 17529 1
22 493 PRO . 17529 1
23 494 PHE . 17529 1
24 495 PHE . 17529 1
25 496 TYR . 17529 1
26 497 ASP . 17529 1
27 498 HIS . 17529 1
28 499 ASN . 17529 1
29 500 THR . 17529 1
30 501 LYS . 17529 1
31 502 THR . 17529 1
32 503 THR . 17529 1
33 504 THR . 17529 1
34 505 TRP . 17529 1
35 506 GLU . 17529 1
36 507 ASP . 17529 1
37 508 PRO . 17529 1
38 509 ARG . 17529 1
39 510 LEU . 17529 1
40 511 LYS . 17529 1
41 512 PHE . 17529 1
42 513 PRO . 17529 1
43 514 VAL . 17529 1
44 515 HIS . 17529 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
. GLY 1 1 17529 1
. ALA 2 2 17529 1
. MET 3 3 17529 1
. GLU 4 4 17529 1
. GLN 5 5 17529 1
. SER 6 6 17529 1
. PHE 7 7 17529 1
. LEU 8 8 17529 1
. PRO 9 9 17529 1
. PRO 10 10 17529 1
. GLY 11 11 17529 1
. TRP 12 12 17529 1
. GLU 13 13 17529 1
. MET 14 14 17529 1
. ARG 15 15 17529 1
. ILE 16 16 17529 1
. ALA 17 17 17529 1
. PRO 18 18 17529 1
. ASN 19 19 17529 1
. GLY 20 20 17529 1
. ARG 21 21 17529 1
. PRO 22 22 17529 1
. PHE 23 23 17529 1
. PHE 24 24 17529 1
. TYR 25 25 17529 1
. ASP 26 26 17529 1
. HIS 27 27 17529 1
. ASN 28 28 17529 1
. THR 29 29 17529 1
. LYS 30 30 17529 1
. THR 31 31 17529 1
. THR 32 32 17529 1
. THR 33 33 17529 1
. TRP 34 34 17529 1
. GLU 35 35 17529 1
. ASP 36 36 17529 1
. PRO 37 37 17529 1
. ARG 38 38 17529 1
. LEU 39 39 17529 1
. LYS 40 40 17529 1
. PHE 41 41 17529 1
. PRO 42 42 17529 1
. VAL 43 43 17529 1
. HIS 44 44 17529 1
stop_
save_
save_SMAD3
_Entity.Sf_category entity
_Entity.Sf_framecode SMAD3
_Entity.Entry_ID 17529
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name SMAD3
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code AGXPNLXPNP
_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 yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 10
_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 1112.977
_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
1 202 ALA . 17529 2
2 203 GLY . 17529 2
3 204 SEP . 17529 2
4 205 PRO . 17529 2
5 206 ASN . 17529 2
6 207 LEU . 17529 2
7 208 SEP . 17529 2
8 209 PRO . 17529 2
9 210 ASN . 17529 2
10 211 PRO . 17529 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
. ALA 1 1 17529 2
. GLY 2 2 17529 2
. SEP 3 3 17529 2
. PRO 4 4 17529 2
. ASN 5 5 17529 2
. LEU 6 6 17529 2
. SEP 7 7 17529 2
. PRO 8 8 17529 2
. ASN 9 9 17529 2
. PRO 10 10 17529 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 17529
_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 $NEDD4LWW3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17529 1
2 2 $SMAD3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17529 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 17529
_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 $NEDD4LWW3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . petM11 . . . . . . 17529 1
2 2 $SMAD3 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . none . . . . . . 17529 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_SEP
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_SEP
_Chem_comp.Entry_ID 17529
_Chem_comp.ID SEP
_Chem_comp.Provenance .
_Chem_comp.Name PHOSPHOSERINE
_Chem_comp.Type 'L-peptide linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code SEP
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2009-01-07
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code S
_Chem_comp.Three_letter_code SEP
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID SER
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms PHOSPHONOSERINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C3 H8 N O6 P'
_Chem_comp.Formula_weight 185.072
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1BX6
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Mar 31 10:24:37 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
BZQFBWGGLXLEPQ-BELXJFMLDC InChIKey InChI 1.02b 17529 SEP
C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17529 SEP
C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17529 SEP
InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1/f/h5,7-8H InChI InChI 1.02b 17529 SEP
N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 17529 SEP
N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 17529 SEP
O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 17529 SEP
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
'(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17529 SEP
O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 17529 SEP
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
N . N . . N . . N 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 17529 SEP
CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 17529 SEP
CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 17529 SEP
OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 17529 SEP
C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 17529 SEP
O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 17529 SEP
OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 17529 SEP
P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 17529 SEP
O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 17529 SEP
O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 17529 SEP
O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 17529 SEP
H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 17529 SEP
H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 17529 SEP
HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 17529 SEP
HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 17529 SEP
HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 17529 SEP
HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 17529 SEP
HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 17529 SEP
HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 17529 SEP
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING N CA no N 1 . 17529 SEP
2 . SING N H no N 2 . 17529 SEP
3 . SING N H2 no N 3 . 17529 SEP
4 . SING CA CB no N 4 . 17529 SEP
5 . SING CA C no N 5 . 17529 SEP
6 . SING CA HA no N 6 . 17529 SEP
7 . SING CB OG no N 7 . 17529 SEP
8 . SING CB HB2 no N 8 . 17529 SEP
9 . SING CB HB3 no N 9 . 17529 SEP
10 . SING OG P no N 10 . 17529 SEP
11 . DOUB C O no N 11 . 17529 SEP
12 . SING C OXT no N 12 . 17529 SEP
13 . SING OXT HXT no N 13 . 17529 SEP
14 . DOUB P O1P no N 14 . 17529 SEP
15 . SING P O2P no N 15 . 17529 SEP
16 . SING P O3P no N 16 . 17529 SEP
17 . SING O2P HOP2 no N 17 . 17529 SEP
18 . SING O3P HOP3 no N 18 . 17529 SEP
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_H
_Sample.Sf_category sample
_Sample.Sf_framecode H
_Sample.Entry_ID 17529
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'Unlabeled sample'
_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 NEDD4LWW3 'natural abundance' . . 1 $NEDD4LWW3 . . 1 . . mM . . . . 17529 1
2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17529 1
3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17529 1
4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17529 1
5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17529 1
6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17529 1
7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17529 1
stop_
save_
save_15N
_Sample.Sf_category sample
_Sample.Sf_framecode 15N
_Sample.Entry_ID 17529
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '15N labeled sample'
_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 NEDD4LWW3 '[U-100% 15N]' . . 1 $NEDD4LWW3 . . 1 . . mM . . . . 17529 2
2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17529 2
3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17529 2
4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17529 2
5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17529 2
6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17529 2
7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17529 2
stop_
save_
save_15N13C
_Sample.Sf_category sample
_Sample.Sf_framecode 15N13C
_Sample.Entry_ID 17529
_Sample.ID 3
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '15N,13C labeled sample'
_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 NEDD4LWW3 '[U-100% 13C; U-100% 15N]' . . 1 $NEDD4LWW3 . . 1 . . mM . . . . 17529 3
2 SMAD3 'natural abundance' . . 2 $SMAD3 . . 3 . . mM . . . . 17529 3
3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17529 3
4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17529 3
5 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 17529 3
6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17529 3
7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17529 3
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 17529
_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' 0.420 . M 17529 1
pH 7 . pH 17529 1
pressure 1 . atm 17529 1
temperature 285 . K 17529 1
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 17529
_Software.ID 1
_Software.Name CNS
_Software.Version 1.3
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17529 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 17529 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 17529
_Software.ID 2
_Software.Name XEASY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bartels et al.' . . 17529 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 17529 2
stop_
save_
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 17529
_Software.ID 3
_Software.Name TOPSPIN
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 17529 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 17529 3
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 17529
_Software.ID 4
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17529 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 17529 4
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 17529
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_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 17529
_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 DRX . 600 . . . 17529 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 17529
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $H isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 1
3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 1
4 '3D HNCACB' no . . . . . . . . . . 3 $15N13C isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 1
5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17529 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 17529
_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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17529 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17529 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17529 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 17529
_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-1H NOESY' . . . 17529 1
2 '2D 1H-1H TOCSY' . . . 17529 1
5 '2D 1H-15N HSQC' . . . 17529 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 5 5 GLN H H 1 7.801 0.000 . 1 . . . . 476 GLN HN . 17529 1
2 . 1 1 5 5 GLN HA H 1 4.088 0.000 . 1 . . . . 476 GLN HA . 17529 1
3 . 1 1 5 5 GLN HB2 H 1 1.697 0.046 . 2 . . . . 476 GLN HB2 . 17529 1
4 . 1 1 5 5 GLN HB3 H 1 1.754 0.062 . 2 . . . . 476 GLN HB3 . 17529 1
5 . 1 1 5 5 GLN HG2 H 1 2.006 0.025 . 2 . . . . 476 GLN HG2 . 17529 1
6 . 1 1 5 5 GLN HG3 H 1 1.678 0.004 . 2 . . . . 476 GLN HG3 . 17529 1
7 . 1 1 5 5 GLN HE21 H 1 7.311 0.001 . 2 . . . . 476 GLN HE21 . 17529 1
8 . 1 1 5 5 GLN HE22 H 1 6.806 0.131 . 2 . . . . 476 GLN HE22 . 17529 1
9 . 1 1 6 6 SER H H 1 8.242 0.001 . 1 . . . . 477 SER HN . 17529 1
10 . 1 1 6 6 SER HA H 1 4.381 0.000 . 1 . . . . 477 SER HA . 17529 1
11 . 1 1 6 6 SER HB2 H 1 4.090 0.000 . 2 . . . . 477 SER HB2 . 17529 1
12 . 1 1 6 6 SER HB3 H 1 4.025 0.005 . 2 . . . . 477 SER HB3 . 17529 1
13 . 1 1 7 7 PHE H H 1 7.955 0.001 . 1 . . . . 478 PHE HN . 17529 1
14 . 1 1 7 7 PHE HA H 1 4.442 0.000 . 1 . . . . 478 PHE HA . 17529 1
15 . 1 1 7 7 PHE HB2 H 1 3.002 0.000 . 2 . . . . 478 PHE HB2 . 17529 1
16 . 1 1 7 7 PHE HB3 H 1 2.797 0.000 . 2 . . . . 478 PHE HB3 . 17529 1
17 . 1 1 7 7 PHE HD1 H 1 7.038 0.001 . 3 . . . . 478 PHE QD . 17529 1
18 . 1 1 7 7 PHE HD2 H 1 7.038 0.001 . 3 . . . . 478 PHE QD . 17529 1
19 . 1 1 7 7 PHE HE1 H 1 6.837 0.000 . 3 . . . . 478 PHE QE . 17529 1
20 . 1 1 7 7 PHE HE2 H 1 6.837 0.000 . 3 . . . . 478 PHE QE . 17529 1
21 . 1 1 7 7 PHE HZ H 1 7.085 0.000 . 1 . . . . 478 PHE HZ . 17529 1
22 . 1 1 8 8 LEU H H 1 8.329 0.000 . 1 . . . . 479 LEU HN . 17529 1
23 . 1 1 8 8 LEU HA H 1 4.099 0.000 . 1 . . . . 479 LEU HA . 17529 1
24 . 1 1 8 8 LEU HB2 H 1 1.606 0.000 . 2 . . . . 479 LEU HB2 . 17529 1
25 . 1 1 8 8 LEU HB3 H 1 1.483 0.001 . 2 . . . . 479 LEU HB3 . 17529 1
26 . 1 1 8 8 LEU HG H 1 1.227 0.000 . 1 . . . . 479 LEU HG . 17529 1
27 . 1 1 9 9 PRO HA H 1 4.461 0.001 . 1 . . . . 480 PRO HA . 17529 1
28 . 1 1 9 9 PRO HB2 H 1 2.210 0.003 . 2 . . . . 480 PRO HB2 . 17529 1
29 . 1 1 9 9 PRO HB3 H 1 1.688 0.014 . 2 . . . . 480 PRO HB3 . 17529 1
30 . 1 1 9 9 PRO HG2 H 1 1.503 0.003 . 2 . . . . 480 PRO HG2 . 17529 1
31 . 1 1 9 9 PRO HG3 H 1 1.234 0.003 . 2 . . . . 480 PRO HG3 . 17529 1
32 . 1 1 9 9 PRO HD2 H 1 3.174 0.000 . 2 . . . . 480 PRO HD2 . 17529 1
33 . 1 1 9 9 PRO HD3 H 1 2.656 0.006 . 2 . . . . 480 PRO HD3 . 17529 1
34 . 1 1 10 10 PRO HA H 1 4.194 0.000 . 1 . . . . 481 PRO HA . 17529 1
35 . 1 1 10 10 PRO HB2 H 1 2.139 0.000 . 2 . . . . 481 PRO HB2 . 17529 1
36 . 1 1 10 10 PRO HB3 H 1 1.920 0.000 . 2 . . . . 481 PRO HB3 . 17529 1
37 . 1 1 10 10 PRO HG2 H 1 1.756 0.000 . 2 . . . . 481 PRO HG2 . 17529 1
38 . 1 1 10 10 PRO HG3 H 1 1.711 0.000 . 2 . . . . 481 PRO HG3 . 17529 1
39 . 1 1 10 10 PRO HD2 H 1 3.644 0.000 . 2 . . . . 481 PRO HD2 . 17529 1
40 . 1 1 10 10 PRO HD3 H 1 3.369 0.000 . 2 . . . . 481 PRO HD3 . 17529 1
41 . 1 1 10 10 PRO CA C 13 58.734 0.000 . 1 . . . . 481 PRO CA . 17529 1
42 . 1 1 10 10 PRO CB C 13 25.920 0.000 . 1 . . . . 481 PRO CB . 17529 1
43 . 1 1 11 11 GLY H H 1 8.635 0.000 . 1 . . . . 482 GLY HN . 17529 1
44 . 1 1 11 11 GLY HA2 H 1 4.053 0.000 . 2 . . . . 482 GLY HA2 . 17529 1
45 . 1 1 11 11 GLY HA3 H 1 4.179 0.000 . 2 . . . . 482 GLY HA3 . 17529 1
46 . 1 1 11 11 GLY CA C 13 40.090 0.113 . 1 . . . . 482 GLY CA . 17529 1
47 . 1 1 11 11 GLY N N 15 112.436 0.000 . 1 . . . . 482 GLY N . 17529 1
48 . 1 1 12 12 TRP H H 1 7.604 0.001 . 1 . . . . 483 TRP HN . 17529 1
49 . 1 1 12 12 TRP HA H 1 5.416 0.003 . 1 . . . . 483 TRP HA . 17529 1
50 . 1 1 12 12 TRP HB2 H 1 3.132 0.000 . 2 . . . . 483 TRP HB2 . 17529 1
51 . 1 1 12 12 TRP HB3 H 1 2.805 0.000 . 2 . . . . 483 TRP HB3 . 17529 1
52 . 1 1 12 12 TRP HD1 H 1 6.803 0.000 . 1 . . . . 483 TRP HD1 . 17529 1
53 . 1 1 12 12 TRP HE1 H 1 10.020 0.000 . 1 . . . . 483 TRP HE1 . 17529 1
54 . 1 1 12 12 TRP HE3 H 1 6.620 0.002 . 1 . . . . 483 TRP HE3 . 17529 1
55 . 1 1 12 12 TRP HZ2 H 1 7.160 0.000 . 1 . . . . 483 TRP HZ2 . 17529 1
56 . 1 1 12 12 TRP HZ3 H 1 7.136 0.001 . 1 . . . . 483 TRP HZ3 . 17529 1
57 . 1 1 12 12 TRP HH2 H 1 6.870 0.000 . 1 . . . . 483 TRP HH2 . 17529 1
58 . 1 1 12 12 TRP CA C 13 52.050 0.000 . 1 . . . . 483 TRP CA . 17529 1
59 . 1 1 12 12 TRP CB C 13 26.254 0.052 . 1 . . . . 483 TRP CB . 17529 1
60 . 1 1 12 12 TRP N N 15 118.901 0.000 . 1 . . . . 483 TRP N . 17529 1
61 . 1 1 13 13 GLU H H 1 9.355 0.001 . 1 . . . . 484 GLU HN . 17529 1
62 . 1 1 13 13 GLU HA H 1 4.625 0.000 . 1 . . . . 484 GLU HA . 17529 1
63 . 1 1 13 13 GLU HB2 H 1 2.014 0.007 . 2 . . . . 484 GLU HB2 . 17529 1
64 . 1 1 13 13 GLU HB3 H 1 1.921 0.001 . 2 . . . . 484 GLU HB3 . 17529 1
65 . 1 1 13 13 GLU HG2 H 1 2.155 0.003 . 2 . . . . 484 GLU HG2 . 17529 1
66 . 1 1 13 13 GLU HG3 H 1 2.142 0.009 . 2 . . . . 484 GLU HG3 . 17529 1
67 . 1 1 13 13 GLU CA C 13 49.419 0.000 . 1 . . . . 484 GLU CA . 17529 1
68 . 1 1 13 13 GLU CB C 13 28.910 0.000 . 1 . . . . 484 GLU CB . 17529 1
69 . 1 1 13 13 GLU N N 15 120.715 0.000 . 1 . . . . 484 GLU N . 17529 1
70 . 1 1 14 14 MET H H 1 8.918 0.001 . 1 . . . . 485 MET HN . 17529 1
71 . 1 1 14 14 MET HA H 1 4.548 0.000 . 1 . . . . 485 MET HA . 17529 1
72 . 1 1 14 14 MET HB2 H 1 1.743 0.003 . 2 . . . . 485 MET HB2 . 17529 1
73 . 1 1 14 14 MET HB3 H 1 1.607 0.004 . 2 . . . . 485 MET HB3 . 17529 1
74 . 1 1 14 14 MET HG2 H 1 1.893 0.010 . 2 . . . . 485 MET HG2 . 17529 1
75 . 1 1 14 14 MET HG3 H 1 1.822 0.004 . 2 . . . . 485 MET HG3 . 17529 1
76 . 1 1 14 14 MET CA C 13 49.484 0.000 . 1 . . . . 485 MET CA . 17529 1
77 . 1 1 14 14 MET CB C 13 29.231 0.000 . 1 . . . . 485 MET CB . 17529 1
78 . 1 1 15 15 ARG H H 1 8.280 0.000 . 1 . . . . 486 ARG HN . 17529 1
79 . 1 1 15 15 ARG HA H 1 4.074 0.000 . 1 . . . . 486 ARG HA . 17529 1
80 . 1 1 15 15 ARG HB2 H 1 2.371 0.000 . 2 . . . . 486 ARG HB2 . 17529 1
81 . 1 1 15 15 ARG HB3 H 1 -0.510 0.000 . 2 . . . . 486 ARG HB3 . 17529 1
82 . 1 1 15 15 ARG HG2 H 1 1.238 0.001 . 2 . . . . 486 ARG HG2 . 17529 1
83 . 1 1 15 15 ARG HG3 H 1 0.847 0.000 . 2 . . . . 486 ARG HG3 . 17529 1
84 . 1 1 15 15 ARG HD2 H 1 1.105 0.000 . 2 . . . . 486 ARG HD2 . 17529 1
85 . 1 1 15 15 ARG HD3 H 1 0.998 0.000 . 2 . . . . 486 ARG HD3 . 17529 1
86 . 1 1 15 15 ARG HE H 1 7.958 0.000 . 1 . . . . 486 ARG HE . 17529 1
87 . 1 1 15 15 ARG CA C 13 48.315 0.097 . 1 . . . . 486 ARG CA . 17529 1
88 . 1 1 15 15 ARG CB C 13 27.892 0.011 . 1 . . . . 486 ARG CB . 17529 1
89 . 1 1 15 15 ARG N N 15 127.065 0.000 . 1 . . . . 486 ARG N . 17529 1
90 . 1 1 16 16 ILE H H 1 7.868 0.000 . 1 . . . . 487 ILE HN . 17529 1
91 . 1 1 16 16 ILE HA H 1 5.007 0.002 . 1 . . . . 487 ILE HA . 17529 1
92 . 1 1 16 16 ILE HB H 1 1.495 0.000 . 1 . . . . 487 ILE HB . 17529 1
93 . 1 1 16 16 ILE HG12 H 1 0.667 0.000 . 2 . . . . 487 ILE HG12 . 17529 1
94 . 1 1 16 16 ILE HG13 H 1 1.098 0.000 . 2 . . . . 487 ILE HG13 . 17529 1
95 . 1 1 16 16 ILE CA C 13 54.236 0.057 . 1 . . . . 487 ILE CA . 17529 1
96 . 1 1 16 16 ILE CB C 13 31.975 0.045 . 1 . . . . 487 ILE CB . 17529 1
97 . 1 1 16 16 ILE N N 15 118.424 0.000 . 1 . . . . 487 ILE N . 17529 1
98 . 1 1 17 17 ALA H H 1 8.647 0.000 . 1 . . . . 488 ALA HN . 17529 1
99 . 1 1 17 17 ALA HA H 1 4.094 0.004 . 1 . . . . 488 ALA HA . 17529 1
100 . 1 1 17 17 ALA CA C 13 46.304 0.000 . 1 . . . . 488 ALA CA . 17529 1
101 . 1 1 17 17 ALA CB C 13 12.023 0.000 . 1 . . . . 488 ALA CB . 17529 1
102 . 1 1 17 17 ALA N N 15 130.688 0.000 . 1 . . . . 488 ALA N . 17529 1
103 . 1 1 18 18 PRO HA H 1 4.248 0.000 . 1 . . . . 489 PRO HA . 17529 1
104 . 1 1 18 18 PRO HB2 H 1 2.038 0.000 . 2 . . . . 489 PRO HB2 . 17529 1
105 . 1 1 18 18 PRO HB3 H 1 1.686 0.223 . 2 . . . . 489 PRO HB3 . 17529 1
106 . 1 1 18 18 PRO HG2 H 1 1.699 0.000 . 2 . . . . 489 PRO HG2 . 17529 1
107 . 1 1 18 18 PRO HG3 H 1 1.639 0.000 . 2 . . . . 489 PRO HG3 . 17529 1
108 . 1 1 18 18 PRO HD2 H 1 3.587 0.003 . 2 . . . . 489 PRO HD2 . 17529 1
109 . 1 1 18 18 PRO HD3 H 1 3.354 0.000 . 2 . . . . 489 PRO HD3 . 17529 1
110 . 1 1 18 18 PRO CA C 13 60.176 0.000 . 1 . . . . 489 PRO CA . 17529 1
111 . 1 1 18 18 PRO CB C 13 25.737 0.000 . 1 . . . . 489 PRO CB . 17529 1
112 . 1 1 19 19 ASN H H 1 7.295 0.000 . 1 . . . . 490 ASN HN . 17529 1
113 . 1 1 19 19 ASN HA H 1 4.409 0.000 . 1 . . . . 490 ASN HA . 17529 1
114 . 1 1 19 19 ASN HB2 H 1 3.035 0.000 . 2 . . . . 490 ASN HB2 . 17529 1
115 . 1 1 19 19 ASN HB3 H 1 2.638 0.000 . 2 . . . . 490 ASN HB3 . 17529 1
116 . 1 1 19 19 ASN HD21 H 1 7.335 0.000 . 2 . . . . 490 ASN HD21 . 17529 1
117 . 1 1 19 19 ASN HD22 H 1 5.906 0.003 . 2 . . . . 490 ASN HD22 . 17529 1
118 . 1 1 19 19 ASN CA C 13 47.241 0.011 . 1 . . . . 490 ASN CA . 17529 1
119 . 1 1 19 19 ASN CB C 13 31.665 0.046 . 1 . . . . 490 ASN CB . 17529 1
120 . 1 1 19 19 ASN N N 15 111.491 0.000 . 1 . . . . 490 ASN N . 17529 1
121 . 1 1 20 20 GLY H H 1 8.371 0.000 . 1 . . . . 491 GLY HN . 17529 1
122 . 1 1 20 20 GLY HA2 H 1 3.302 0.000 . 2 . . . . 491 GLY HA2 . 17529 1
123 . 1 1 20 20 GLY HA3 H 1 4.063 0.000 . 2 . . . . 491 GLY HA3 . 17529 1
124 . 1 1 20 20 GLY CA C 13 39.511 0.002 . 1 . . . . 491 GLY CA . 17529 1
125 . 1 1 20 20 GLY N N 15 108.623 0.000 . 1 . . . . 491 GLY N . 17529 1
126 . 1 1 21 21 ARG H H 1 7.477 0.000 . 1 . . . . 492 ARG HN . 17529 1
127 . 1 1 21 21 ARG HA H 1 4.518 0.000 . 1 . . . . 492 ARG HA . 17529 1
128 . 1 1 21 21 ARG HB2 H 1 1.831 0.006 . 2 . . . . 492 ARG HB2 . 17529 1
129 . 1 1 21 21 ARG HB3 H 1 1.633 0.000 . 2 . . . . 492 ARG HB3 . 17529 1
130 . 1 1 21 21 ARG HG2 H 1 1.541 0.004 . 2 . . . . 492 ARG HG2 . 17529 1
131 . 1 1 21 21 ARG HG3 H 1 1.375 0.000 . 2 . . . . 492 ARG HG3 . 17529 1
132 . 1 1 21 21 ARG HD2 H 1 2.554 0.004 . 2 . . . . 492 ARG HD2 . 17529 1
133 . 1 1 21 21 ARG HD3 H 1 2.060 0.000 . 2 . . . . 492 ARG HD3 . 17529 1
134 . 1 1 21 21 ARG HE H 1 6.753 0.001 . 1 . . . . 492 ARG HE . 17529 1
135 . 1 1 21 21 ARG CA C 13 48.722 0.000 . 1 . . . . 492 ARG CA . 17529 1
136 . 1 1 21 21 ARG CB C 13 25.583 0.000 . 1 . . . . 492 ARG CB . 17529 1
137 . 1 1 21 21 ARG N N 15 122.915 0.000 . 1 . . . . 492 ARG N . 17529 1
138 . 1 1 22 22 PRO HA H 1 4.182 0.003 . 1 . . . . 493 PRO HA . 17529 1
139 . 1 1 22 22 PRO HB2 H 1 1.553 0.000 . 2 . . . . 493 PRO HB2 . 17529 1
140 . 1 1 22 22 PRO HB3 H 1 1.497 0.000 . 2 . . . . 493 PRO HB3 . 17529 1
141 . 1 1 22 22 PRO HG2 H 1 1.252 0.017 . 2 . . . . 493 PRO HG2 . 17529 1
142 . 1 1 22 22 PRO HG3 H 1 1.829 0.000 . 2 . . . . 493 PRO HG3 . 17529 1
143 . 1 1 22 22 PRO HD2 H 1 3.919 0.004 . 2 . . . . 493 PRO HD2 . 17529 1
144 . 1 1 22 22 PRO HD3 H 1 3.630 0.043 . 2 . . . . 493 PRO HD3 . 17529 1
145 . 1 1 22 22 PRO CA C 13 56.959 0.000 . 1 . . . . 493 PRO CA . 17529 1
146 . 1 1 22 22 PRO CB C 13 26.847 0.000 . 1 . . . . 493 PRO CB . 17529 1
147 . 1 1 23 23 PHE H H 1 8.636 0.003 . 1 . . . . 494 PHE HN . 17529 1
148 . 1 1 23 23 PHE HA H 1 4.581 0.005 . 1 . . . . 494 PHE HA . 17529 1
149 . 1 1 23 23 PHE HB2 H 1 2.624 0.002 . 2 . . . . 494 PHE HB2 . 17529 1
150 . 1 1 23 23 PHE HB3 H 1 2.273 0.007 . 2 . . . . 494 PHE HB3 . 17529 1
151 . 1 1 23 23 PHE HD1 H 1 6.680 0.000 . 3 . . . . 494 PHE QD . 17529 1
152 . 1 1 23 23 PHE HD2 H 1 6.680 0.000 . 3 . . . . 494 PHE QD . 17529 1
153 . 1 1 23 23 PHE HE1 H 1 6.872 0.001 . 3 . . . . 494 PHE QE . 17529 1
154 . 1 1 23 23 PHE HE2 H 1 6.872 0.001 . 3 . . . . 494 PHE QE . 17529 1
155 . 1 1 23 23 PHE HZ H 1 7.056 0.000 . 1 . . . . 494 PHE HZ . 17529 1
156 . 1 1 23 23 PHE CA C 13 50.319 0.000 . 1 . . . . 494 PHE CA . 17529 1
157 . 1 1 23 23 PHE CB C 13 34.413 0.078 . 1 . . . . 494 PHE CB . 17529 1
158 . 1 1 23 23 PHE N N 15 117.409 0.000 . 1 . . . . 494 PHE N . 17529 1
159 . 1 1 24 24 PHE H H 1 8.794 0.000 . 1 . . . . 495 PHE HN . 17529 1
160 . 1 1 24 24 PHE HA H 1 5.167 0.002 . 1 . . . . 495 PHE HA . 17529 1
161 . 1 1 24 24 PHE HB2 H 1 3.014 0.031 . 2 . . . . 495 PHE HB2 . 17529 1
162 . 1 1 24 24 PHE HB3 H 1 2.927 0.003 . 2 . . . . 495 PHE HB3 . 17529 1
163 . 1 1 24 24 PHE HD1 H 1 6.840 0.002 . 3 . . . . 495 PHE QD . 17529 1
164 . 1 1 24 24 PHE HD2 H 1 6.840 0.002 . 3 . . . . 495 PHE QD . 17529 1
165 . 1 1 24 24 PHE HE1 H 1 6.564 0.000 . 3 . . . . 495 PHE QE . 17529 1
166 . 1 1 24 24 PHE HE2 H 1 6.564 0.000 . 3 . . . . 495 PHE QE . 17529 1
167 . 1 1 24 24 PHE HZ H 1 6.795 0.008 . 1 . . . . 495 PHE HZ . 17529 1
168 . 1 1 24 24 PHE CA C 13 51.973 0.000 . 1 . . . . 495 PHE CA . 17529 1
169 . 1 1 24 24 PHE CB C 13 36.728 0.079 . 1 . . . . 495 PHE CB . 17529 1
170 . 1 1 24 24 PHE N N 15 117.038 0.000 . 1 . . . . 495 PHE N . 17529 1
171 . 1 1 25 25 TYR H H 1 9.086 0.000 . 1 . . . . 496 TYR HN . 17529 1
172 . 1 1 25 25 TYR HA H 1 4.971 0.000 . 1 . . . . 496 TYR HA . 17529 1
173 . 1 1 25 25 TYR HB2 H 1 2.279 0.000 . 2 . . . . 496 TYR HB2 . 17529 1
174 . 1 1 25 25 TYR HB3 H 1 2.261 0.000 . 2 . . . . 496 TYR HB3 . 17529 1
175 . 1 1 25 25 TYR HD1 H 1 6.213 0.000 . 3 . . . . 496 TYR QD . 17529 1
176 . 1 1 25 25 TYR HD2 H 1 6.213 0.000 . 3 . . . . 496 TYR QD . 17529 1
177 . 1 1 25 25 TYR HE1 H 1 5.846 0.003 . 3 . . . . 496 TYR QE . 17529 1
178 . 1 1 25 25 TYR HE2 H 1 5.846 0.003 . 3 . . . . 496 TYR QE . 17529 1
179 . 1 1 25 25 TYR CA C 13 50.967 0.000 . 1 . . . . 496 TYR CA . 17529 1
180 . 1 1 25 25 TYR CB C 13 36.033 0.075 . 1 . . . . 496 TYR CB . 17529 1
181 . 1 1 25 25 TYR N N 15 123.399 0.000 . 1 . . . . 496 TYR N . 17529 1
182 . 1 1 26 26 ASP H H 1 7.535 0.000 . 1 . . . . 497 ASP HN . 17529 1
183 . 1 1 26 26 ASP HA H 1 3.527 0.000 . 1 . . . . 497 ASP HA . 17529 1
184 . 1 1 26 26 ASP HB2 H 1 1.422 0.000 . 2 . . . . 497 ASP HB2 . 17529 1
185 . 1 1 26 26 ASP HB3 H 1 -0.362 0.000 . 2 . . . . 497 ASP HB3 . 17529 1
186 . 1 1 26 26 ASP CA C 13 45.627 0.000 . 1 . . . . 497 ASP CA . 17529 1
187 . 1 1 26 26 ASP CB C 13 38.146 5.345 . 1 . . . . 497 ASP CB . 17529 1
188 . 1 1 26 26 ASP N N 15 125.640 0.000 . 1 . . . . 497 ASP N . 17529 1
189 . 1 1 27 27 HIS H H 1 8.678 0.000 . 1 . . . . 498 HIS HN . 17529 1
190 . 1 1 27 27 HIS HA H 1 3.603 0.000 . 1 . . . . 498 HIS HA . 17529 1
191 . 1 1 27 27 HIS HB2 H 1 2.998 0.000 . 2 . . . . 498 HIS HB2 . 17529 1
192 . 1 1 27 27 HIS HB3 H 1 2.815 0.000 . 2 . . . . 498 HIS HB3 . 17529 1
193 . 1 1 27 27 HIS HD2 H 1 6.208 0.000 . 1 . . . . 498 HIS HD2 . 17529 1
194 . 1 1 27 27 HIS HE1 H 1 6.910 0.000 . 1 . . . . 498 HIS HE1 . 17529 1
195 . 1 1 27 27 HIS CA C 13 53.714 0.116 . 1 . . . . 498 HIS CA . 17529 1
196 . 1 1 27 27 HIS CB C 13 24.925 0.116 . 1 . . . . 498 HIS CB . 17529 1
197 . 1 1 27 27 HIS N N 15 123.495 0.000 . 1 . . . . 498 HIS N . 17529 1
198 . 1 1 28 28 ASN H H 1 7.914 0.000 . 1 . . . . 499 ASN HN . 17529 1
199 . 1 1 28 28 ASN HA H 1 4.205 0.003 . 1 . . . . 499 ASN HA . 17529 1
200 . 1 1 28 28 ASN HB2 H 1 2.883 0.006 . 2 . . . . 499 ASN HB2 . 17529 1
201 . 1 1 28 28 ASN HB3 H 1 2.491 0.005 . 2 . . . . 499 ASN HB3 . 17529 1
202 . 1 1 28 28 ASN HD21 H 1 7.869 0.009 . 2 . . . . 499 ASN HD21 . 17529 1
203 . 1 1 28 28 ASN HD22 H 1 6.881 0.096 . 2 . . . . 499 ASN HD22 . 17529 1
204 . 1 1 28 28 ASN CA C 13 50.851 0.038 . 1 . . . . 499 ASN CA . 17529 1
205 . 1 1 28 28 ASN CB C 13 32.974 0.038 . 1 . . . . 499 ASN CB . 17529 1
206 . 1 1 28 28 ASN N N 15 115.210 0.000 . 1 . . . . 499 ASN N . 17529 1
207 . 1 1 29 29 THR H H 1 6.324 0.000 . 1 . . . . 500 THR HN . 17529 1
208 . 1 1 29 29 THR HA H 1 4.025 0.000 . 1 . . . . 500 THR HA . 17529 1
209 . 1 1 29 29 THR CA C 13 55.842 0.000 . 1 . . . . 500 THR CA . 17529 1
210 . 1 1 29 29 THR CB C 13 65.438 0.000 . 1 . . . . 500 THR CB . 17529 1
211 . 1 1 29 29 THR N N 15 104.680 0.000 . 1 . . . . 500 THR N . 17529 1
212 . 1 1 30 30 LYS H H 1 7.801 0.001 . 1 . . . . 501 LYS HN . 17529 1
213 . 1 1 30 30 LYS HA H 1 3.343 0.000 . 1 . . . . 501 LYS HA . 17529 1
214 . 1 1 30 30 LYS HB2 H 1 1.931 0.000 . 2 . . . . 501 LYS HB2 . 17529 1
215 . 1 1 30 30 LYS HB3 H 1 1.673 0.000 . 2 . . . . 501 LYS HB3 . 17529 1
216 . 1 1 30 30 LYS HG2 H 1 1.393 0.000 . 2 . . . . 501 LYS HG2 . 17529 1
217 . 1 1 30 30 LYS HG3 H 1 1.066 0.000 . 2 . . . . 501 LYS HG3 . 17529 1
218 . 1 1 30 30 LYS HD2 H 1 1.008 0.003 . 2 . . . . 501 LYS HD2 . 17529 1
219 . 1 1 30 30 LYS HE2 H 1 2.758 0.000 . 2 . . . . 501 LYS HE2 . 17529 1
220 . 1 1 31 31 THR H H 1 6.610 0.006 . 1 . . . . 502 THR HN . 17529 1
221 . 1 1 31 31 THR HA H 1 4.253 0.000 . 1 . . . . 502 THR HA . 17529 1
222 . 1 1 31 31 THR HB H 1 3.639 0.000 . 1 . . . . 502 THR HB . 17529 1
223 . 1 1 32 32 THR H H 1 8.117 0.000 . 1 . . . . 503 THR HN . 17529 1
224 . 1 1 32 32 THR HA H 1 5.218 0.001 . 1 . . . . 503 THR HA . 17529 1
225 . 1 1 32 32 THR HB H 1 3.688 0.000 . 1 . . . . 503 THR HB . 17529 1
226 . 1 1 32 32 THR CA C 13 54.913 0.000 . 1 . . . . 503 THR CA . 17529 1
227 . 1 1 32 32 THR CB C 13 65.516 0.000 . 1 . . . . 503 THR CB . 17529 1
228 . 1 1 33 33 THR H H 1 9.048 0.000 . 1 . . . . 504 THR HN . 17529 1
229 . 1 1 33 33 THR HA H 1 4.640 0.000 . 1 . . . . 504 THR HA . 17529 1
230 . 1 1 33 33 THR HB H 1 4.152 0.000 . 1 . . . . 504 THR HB . 17529 1
231 . 1 1 33 33 THR CA C 13 57.545 0.001 . 1 . . . . 504 THR CA . 17529 1
232 . 1 1 33 33 THR CB C 13 64.200 0.000 . 1 . . . . 504 THR CB . 17529 1
233 . 1 1 34 34 TRP H H 1 8.651 0.000 . 1 . . . . 505 TRP HN . 17529 1
234 . 1 1 34 34 TRP HA H 1 4.905 0.001 . 1 . . . . 505 TRP HA . 17529 1
235 . 1 1 34 34 TRP HB2 H 1 3.499 0.000 . 2 . . . . 505 TRP HB2 . 17529 1
236 . 1 1 34 34 TRP HB3 H 1 2.972 0.000 . 2 . . . . 505 TRP HB3 . 17529 1
237 . 1 1 34 34 TRP HD1 H 1 7.161 0.000 . 1 . . . . 505 TRP HD1 . 17529 1
238 . 1 1 34 34 TRP HE1 H 1 9.911 0.000 . 1 . . . . 505 TRP HE1 . 17529 1
239 . 1 1 34 34 TRP HE3 H 1 8.007 0.000 . 1 . . . . 505 TRP HE3 . 17529 1
240 . 1 1 34 34 TRP HZ2 H 1 7.067 0.000 . 1 . . . . 505 TRP HZ2 . 17529 1
241 . 1 1 34 34 TRP HZ3 H 1 6.795 0.000 . 1 . . . . 505 TRP HZ3 . 17529 1
242 . 1 1 34 34 TRP HH2 H 1 6.744 0.000 . 1 . . . . 505 TRP HH2 . 17529 1
243 . 1 1 34 34 TRP CA C 13 53.003 0.130 . 1 . . . . 505 TRP CA . 17529 1
244 . 1 1 34 34 TRP CB C 13 25.082 0.000 . 1 . . . . 505 TRP CB . 17529 1
245 . 1 1 35 35 GLU H H 1 8.419 0.000 . 1 . . . . 506 GLU HN . 17529 1
246 . 1 1 35 35 GLU HA H 1 4.063 0.000 . 1 . . . . 506 GLU HA . 17529 1
247 . 1 1 35 35 GLU HB2 H 1 1.905 0.000 . 2 . . . . 506 GLU HB2 . 17529 1
248 . 1 1 35 35 GLU HB3 H 1 1.669 0.000 . 2 . . . . 506 GLU HB3 . 17529 1
249 . 1 1 35 35 GLU HG2 H 1 2.019 0.000 . 2 . . . . 506 GLU HG2 . 17529 1
250 . 1 1 35 35 GLU HG3 H 1 2.212 0.000 . 2 . . . . 506 GLU HG3 . 17529 1
251 . 1 1 35 35 GLU CA C 13 50.654 0.039 . 1 . . . . 506 GLU CA . 17529 1
252 . 1 1 35 35 GLU CB C 13 24.264 0.038 . 1 . . . . 506 GLU CB . 17529 1
253 . 1 1 35 35 GLU N N 15 120.967 0.000 . 1 . . . . 506 GLU N . 17529 1
254 . 1 1 36 36 ASP H H 1 7.941 0.000 . 1 . . . . 507 ASP HN . 17529 1
255 . 1 1 36 36 ASP HA H 1 2.171 0.116 . 1 . . . . 507 ASP HA . 17529 1
256 . 1 1 36 36 ASP HB2 H 1 2.408 0.000 . 2 . . . . 507 ASP HB2 . 17529 1
257 . 1 1 36 36 ASP HB3 H 1 2.338 0.000 . 2 . . . . 507 ASP HB3 . 17529 1
258 . 1 1 36 36 ASP CA C 13 45.399 0.000 . 1 . . . . 507 ASP CA . 17529 1
259 . 1 1 36 36 ASP CB C 13 35.902 0.000 . 1 . . . . 507 ASP CB . 17529 1
260 . 1 1 36 36 ASP N N 15 125.451 0.000 . 1 . . . . 507 ASP N . 17529 1
261 . 1 1 37 37 PRO HA H 1 3.683 0.000 . 1 . . . . 508 PRO HA . 17529 1
262 . 1 1 37 37 PRO HB2 H 1 0.421 0.005 . 2 . . . . 508 PRO HB2 . 17529 1
263 . 1 1 37 37 PRO HB3 H 1 0.482 0.019 . 2 . . . . 508 PRO HB3 . 17529 1
264 . 1 1 37 37 PRO HG2 H 1 0.601 0.000 . 2 . . . . 508 PRO HG2 . 17529 1
265 . 1 1 37 37 PRO HG3 H 1 0.174 0.004 . 2 . . . . 508 PRO HG3 . 17529 1
266 . 1 1 37 37 PRO HD2 H 1 2.611 0.000 . 2 . . . . 508 PRO HD2 . 17529 1
267 . 1 1 37 37 PRO HD3 H 1 2.408 0.039 . 2 . . . . 508 PRO HD3 . 17529 1
268 . 1 1 37 37 PRO CA C 13 58.010 0.000 . 1 . . . . 508 PRO CA . 17529 1
269 . 1 1 37 37 PRO CB C 13 24.381 0.000 . 1 . . . . 508 PRO CB . 17529 1
270 . 1 1 38 38 ARG H H 1 7.061 0.000 . 1 . . . . 509 ARG HN . 17529 1
271 . 1 1 38 38 ARG HA H 1 3.898 0.000 . 1 . . . . 509 ARG HA . 17529 1
272 . 1 1 38 38 ARG HB2 H 1 1.361 0.044 . 2 . . . . 509 ARG HB2 . 17529 1
273 . 1 1 38 38 ARG HB3 H 1 1.211 0.002 . 2 . . . . 509 ARG HB3 . 17529 1
274 . 1 1 38 38 ARG HG2 H 1 0.687 0.006 . 2 . . . . 509 ARG HG2 . 17529 1
275 . 1 1 38 38 ARG HG3 H 1 0.535 0.005 . 2 . . . . 509 ARG HG3 . 17529 1
276 . 1 1 38 38 ARG HD2 H 1 2.387 0.001 . 2 . . . . 509 ARG HD2 . 17529 1
277 . 1 1 38 38 ARG HD3 H 1 2.099 0.002 . 2 . . . . 509 ARG HD3 . 17529 1
278 . 1 1 38 38 ARG HE H 1 8.071 0.000 . 1 . . . . 509 ARG HE . 17529 1
279 . 1 1 38 38 ARG CA C 13 52.327 0.077 . 1 . . . . 509 ARG CA . 17529 1
280 . 1 1 38 38 ARG CB C 13 23.564 0.039 . 1 . . . . 509 ARG CB . 17529 1
281 . 1 1 39 39 LEU H H 1 7.029 0.000 . 1 . . . . 510 LEU HN . 17529 1
282 . 1 1 39 39 LEU HA H 1 3.522 0.001 . 1 . . . . 510 LEU HA . 17529 1
283 . 1 1 39 39 LEU HB2 H 1 1.199 0.000 . 2 . . . . 510 LEU HB2 . 17529 1
284 . 1 1 39 39 LEU HG H 1 1.024 0.000 . 1 . . . . 510 LEU HG . 17529 1
285 . 1 1 39 39 LEU CA C 13 49.759 0.000 . 1 . . . . 510 LEU CA . 17529 1
286 . 1 1 39 39 LEU CB C 13 35.357 0.000 . 1 . . . . 510 LEU CB . 17529 1
287 . 1 1 39 39 LEU N N 15 117.237 0.000 . 1 . . . . 510 LEU N . 17529 1
288 . 1 1 40 40 LYS H H 1 7.003 0.000 . 1 . . . . 511 LYS HN . 17529 1
289 . 1 1 40 40 LYS HA H 1 4.042 0.000 . 1 . . . . 511 LYS HA . 17529 1
290 . 1 1 40 40 LYS HB2 H 1 1.231 0.000 . 2 . . . . 511 LYS HB2 . 17529 1
291 . 1 1 40 40 LYS HB3 H 1 1.279 0.000 . 2 . . . . 511 LYS HB3 . 17529 1
292 . 1 1 40 40 LYS HG2 H 1 1.526 0.000 . 2 . . . . 511 LYS HG2 . 17529 1
293 . 1 1 40 40 LYS HD2 H 1 0.959 0.000 . 2 . . . . 511 LYS HD2 . 17529 1
294 . 1 1 40 40 LYS HD3 H 1 1.041 0.008 . 2 . . . . 511 LYS HD3 . 17529 1
295 . 1 1 40 40 LYS HE2 H 1 2.640 0.000 . 2 . . . . 511 LYS HE2 . 17529 1
296 . 1 1 40 40 LYS CA C 13 53.142 0.001 . 1 . . . . 511 LYS CA . 17529 1
297 . 1 1 40 40 LYS CB C 13 27.310 0.000 . 1 . . . . 511 LYS CB . 17529 1
298 . 1 1 40 40 LYS N N 15 118.363 0.000 . 1 . . . . 511 LYS N . 17529 1
299 . 1 1 41 41 PHE H H 1 7.640 0.000 . 1 . . . . 512 PHE HN . 17529 1
300 . 1 1 41 41 PHE HA H 1 4.373 0.040 . 1 . . . . 512 PHE HA . 17529 1
301 . 1 1 41 41 PHE HB2 H 1 2.889 0.000 . 2 . . . . 512 PHE HB2 . 17529 1
302 . 1 1 41 41 PHE HB3 H 1 2.613 0.000 . 2 . . . . 512 PHE HB3 . 17529 1
303 . 1 1 41 41 PHE HD1 H 1 7.010 0.001 . 3 . . . . 512 PHE QD . 17529 1
304 . 1 1 41 41 PHE HD2 H 1 7.010 0.001 . 3 . . . . 512 PHE QD . 17529 1
305 . 1 1 41 41 PHE HE1 H 1 7.064 0.004 . 3 . . . . 512 PHE QE . 17529 1
306 . 1 1 41 41 PHE HE2 H 1 7.064 0.004 . 3 . . . . 512 PHE QE . 17529 1
307 . 1 1 41 41 PHE HZ H 1 6.850 0.000 . 1 . . . . 512 PHE HZ . 17529 1
308 . 1 1 41 41 PHE CA C 13 49.412 0.004 . 1 . . . . 512 PHE CA . 17529 1
309 . 1 1 41 41 PHE N N 15 120.502 0.000 . 1 . . . . 512 PHE N . 17529 1
310 . 1 1 42 42 PRO HA H 1 4.195 0.000 . 1 . . . . 513 PRO HA . 17529 1
311 . 1 1 42 42 PRO HB2 H 1 1.982 0.000 . 2 . . . . 513 PRO HB2 . 17529 1
312 . 1 1 42 42 PRO HB3 H 1 1.710 0.000 . 2 . . . . 513 PRO HB3 . 17529 1
313 . 1 1 42 42 PRO HG2 H 1 1.577 0.000 . 2 . . . . 513 PRO HG2 . 17529 1
314 . 1 1 42 42 PRO HD2 H 1 3.404 0.001 . 2 . . . . 513 PRO HD2 . 17529 1
315 . 1 1 42 42 PRO HD3 H 1 3.284 0.002 . 2 . . . . 513 PRO HD3 . 17529 1
316 . 1 1 43 43 VAL H H 1 7.900 0.001 . 1 . . . . 514 VAL HN . 17529 1
317 . 1 1 43 43 VAL HA H 1 3.966 0.000 . 1 . . . . 514 VAL HA . 17529 1
318 . 1 1 43 43 VAL HB H 1 1.195 0.000 . 1 . . . . 514 VAL HB . 17529 1
319 . 1 1 43 43 VAL CA C 13 56.742 0.000 . 1 . . . . 514 VAL CA . 17529 1
320 . 1 1 43 43 VAL CB C 13 26.699 0.000 . 1 . . . . 514 VAL CB . 17529 1
321 . 1 1 44 44 HIS H H 1 7.707 0.000 . 1 . . . . 515 HIS HN . 17529 1
322 . 1 1 44 44 HIS HA H 1 4.256 0.000 . 1 . . . . 515 HIS HA . 17529 1
323 . 1 1 44 44 HIS HB2 H 1 2.703 0.000 . 2 . . . . 515 HIS HB2 . 17529 1
324 . 1 1 44 44 HIS HB3 H 1 2.570 0.000 . 2 . . . . 515 HIS HB3 . 17529 1
325 . 1 1 44 44 HIS HD1 H 1 6.525 0.001 . 1 . . . . 515 HIS HD1 . 17529 1
326 . 1 1 44 44 HIS HD2 H 1 6.524 0.000 . 1 . . . . 515 HIS HD2 . 17529 1
327 . 1 1 44 44 HIS HE1 H 1 6.968 0.005 . 1 . . . . 515 HIS HE1 . 17529 1
328 . 1 1 44 44 HIS CA C 13 51.256 0.000 . 1 . . . . 515 HIS CA . 17529 1
329 . 1 1 44 44 HIS CB C 13 25.011 0.000 . 1 . . . . 515 HIS CB . 17529 1
330 . 1 1 44 44 HIS N N 15 126.803 0.000 . 1 . . . . 515 HIS N . 17529 1
331 . 2 2 1 1 ALA HA H 1 4.064 0.000 . 1 . . . B 202 ALA HA . 17529 1
332 . 2 2 1 1 ALA H H 1 8.193 0.000 . 1 . . . B 202 ALA H1 . 17529 1
333 . 2 2 2 2 GLY H H 1 8.229 0.002 . 1 . . . B 203 GLY H . 17529 1
334 . 2 2 3 3 SEP H H 1 7.986 0.002 . 1 . . . B 204 SEP H . 17529 1
335 . 2 2 3 3 SEP HA H 1 4.515 0.001 . 1 . . . B 204 SEP HA . 17529 1
336 . 2 2 3 3 SEP HB2 H 1 3.641 0.009 . 1 . . . B 204 SEP HB2 . 17529 1
337 . 2 2 3 3 SEP HB3 H 1 3.601 0.001 . 1 . . . B 204 SEP HB3 . 17529 1
338 . 2 2 4 4 PRO HA H 1 4.207 0.003 . 1 . . . B 205 PRO HA . 17529 1
339 . 2 2 5 5 ASN H H 1 8.329 0.000 . 1 . . . B 206 ASN H . 17529 1
340 . 2 2 5 5 ASN HA H 1 4.425 0.000 . 1 . . . B 206 ASN HA . 17529 1
341 . 2 2 5 5 ASN HB2 H 1 2.574 0.000 . 2 . . . B 206 ASN HB2 . 17529 1
342 . 2 2 5 5 ASN HB3 H 1 2.467 0.000 . 2 . . . B 206 ASN HB3 . 17529 1
343 . 2 2 5 5 ASN HD21 H 1 7.475 0.002 . 2 . . . B 206 ASN HD21 . 17529 1
344 . 2 2 5 5 ASN HD22 H 1 6.872 0.000 . 2 . . . B 206 ASN HD22 . 17529 1
345 . 2 2 6 6 LEU H H 1 8.113 0.003 . 1 . . . B 207 LEU H . 17529 1
346 . 2 2 6 6 LEU HA H 1 4.151 0.004 . 1 . . . B 207 LEU HA . 17529 1
347 . 2 2 6 6 LEU HB2 H 1 1.359 0.010 . 2 . . . B 207 LEU HB2 . 17529 1
348 . 2 2 7 7 SEP H H 1 8.407 0.000 . 1 . . . B 208 SEP H . 17529 1
349 . 2 2 7 7 SEP HA H 1 4.537 0.001 . 1 . . . B 208 SEP HA . 17529 1
350 . 2 2 7 7 SEP HB2 H 1 3.807 0.002 . 2 . . . B 208 SEP HB2 . 17529 1
351 . 2 2 7 7 SEP HB3 H 1 3.774 0.002 . 2 . . . B 208 SEP HB3 . 17529 1
352 . 2 2 8 8 PRO HA H 1 4.158 0.000 . 1 . . . B 209 PRO HA . 17529 1
353 . 2 2 8 8 PRO HB2 H 1 2.028 0.000 . 2 . . . B 209 PRO HB2 . 17529 1
354 . 2 2 8 8 PRO HB3 H 1 1.768 0.001 . 2 . . . B 209 PRO HB3 . 17529 1
355 . 2 2 8 8 PRO HG2 H 1 1.655 0.002 . 2 . . . B 209 PRO HG2 . 17529 1
356 . 2 2 9 9 ASN H H 1 8.291 0.000 . 1 . . . B 210 ASN H . 17529 1
357 . 2 2 9 9 ASN HA H 1 4.409 0.000 . 1 . . . B 210 ASN HA . 17529 1
358 . 2 2 9 9 ASN HB2 H 1 2.558 0.000 . 2 . . . B 210 ASN HB2 . 17529 1
359 . 2 2 9 9 ASN HB3 H 1 2.490 0.000 . 2 . . . B 210 ASN HB3 . 17529 1
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