data_16721
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16721
_Entry.Title
;
Solution structure of BRD1 PHD1 finger
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-02-12
_Entry.Accession_date 2010-02-12
_Entry.Last_release_date 2012-08-03
_Entry.Original_release_date 2012-08-03
_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 'Solution structure of BRD1 PHD1 finger'
_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 Jiahai Zhang . . . 16721
2 Jihui Wu . . . 16721
3 Yunyu Shi . . . 16721
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' . 16721
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'PHD finger' . 16721
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16721
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 223 16721
'15N chemical shifts' 65 16721
'1H chemical shifts' 385 16721
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 . . 2012-08-03 2010-02-12 original author . 16721
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2KU3 'BMRB Entry Tracking System' 16721
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16721
_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 'Solution structure of BRD1 PHD1 finger'
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Not known'
_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 Su Qin . . . 16721 1
2 Jiahai Zhang . . . 16721 1
3 Jihui Wu . . . 16721 1
4 Yunyu Shi . . . 16721 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16721
_Assembly.ID 1
_Assembly.Name 'BRD1 PHD1 finger'
_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 'BRD1 PHD1 finger' 1 $entity_1 A . yes native no no . . . 16721 1
2 'ZINC ION_1' 2 $ZN B . no native no no . . . 16721 1
3 'ZINC ION_2' 2 $ZN C . no native no no . . . 16721 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 16721
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'BRD1 PHD1 finger'
_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
;
MGHHHHHHMQSLIDEDAVCS
ICMDGESQNSNVILFCDMCN
LAVHQECYGVPYIPEGQWLC
RHCLQSRARPA
;
_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 71
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all other bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation 'C218S, C225S'
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 6966.939
_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 17244 . BRPF2-PHD1 . . . . . 87.32 88 100.00 100.00 7.28e-38 . . . . 16721 1
2 no PDB 2KU3 . "Solution Structure Of Brd1 Phd1 Finger" . . . . . 100.00 71 100.00 100.00 2.85e-44 . . . . 16721 1
3 no PDB 2L43 . "Structural Basis For Histone Code Recognition By Brpf2-Phd1 Finger" . . . . . 87.32 88 100.00 100.00 7.28e-38 . . . . 16721 1
4 no REF XP_009232775 . "PREDICTED: bromodomain-containing protein 1 isoform X1 [Pongo abelii]" . . . . . 69.01 969 97.96 97.96 2.50e-27 . . . . 16721 1
5 no REF XP_009232776 . "PREDICTED: bromodomain-containing protein 1 isoform X2 [Pongo abelii]" . . . . . 69.01 838 97.96 97.96 5.09e-27 . . . . 16721 1
6 no REF XP_009232777 . "PREDICTED: bromodomain-containing protein 1 isoform X3 [Pongo abelii]" . . . . . 69.01 803 97.96 97.96 5.60e-27 . . . . 16721 1
7 no REF XP_009232778 . "PREDICTED: bromodomain-containing protein 1 isoform X4 [Pongo abelii]" . . . . . 69.01 738 97.96 97.96 4.52e-27 . . . . 16721 1
8 no REF XP_009232779 . "PREDICTED: bromodomain-containing protein 1 isoform X5 [Pongo abelii]" . . . . . 69.01 702 97.96 97.96 5.86e-27 . . . . 16721 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
Epigenetics 16721 1
'gene expression regulation' 16721 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 -8 MET . 16721 1
2 -7 GLY . 16721 1
3 -6 HIS . 16721 1
4 -5 HIS . 16721 1
5 -4 HIS . 16721 1
6 -3 HIS . 16721 1
7 -2 HIS . 16721 1
8 -1 HIS . 16721 1
9 0 MET . 16721 1
10 1 GLN . 16721 1
11 2 SER . 16721 1
12 3 LEU . 16721 1
13 4 ILE . 16721 1
14 5 ASP . 16721 1
15 6 GLU . 16721 1
16 7 ASP . 16721 1
17 8 ALA . 16721 1
18 9 VAL . 16721 1
19 10 CYS . 16721 1
20 11 SER . 16721 1
21 12 ILE . 16721 1
22 13 CYS . 16721 1
23 14 MET . 16721 1
24 15 ASP . 16721 1
25 16 GLY . 16721 1
26 17 GLU . 16721 1
27 18 SER . 16721 1
28 19 GLN . 16721 1
29 20 ASN . 16721 1
30 21 SER . 16721 1
31 22 ASN . 16721 1
32 23 VAL . 16721 1
33 24 ILE . 16721 1
34 25 LEU . 16721 1
35 26 PHE . 16721 1
36 27 CYS . 16721 1
37 28 ASP . 16721 1
38 29 MET . 16721 1
39 30 CYS . 16721 1
40 31 ASN . 16721 1
41 32 LEU . 16721 1
42 33 ALA . 16721 1
43 34 VAL . 16721 1
44 35 HIS . 16721 1
45 36 GLN . 16721 1
46 37 GLU . 16721 1
47 38 CYS . 16721 1
48 39 TYR . 16721 1
49 40 GLY . 16721 1
50 41 VAL . 16721 1
51 42 PRO . 16721 1
52 43 TYR . 16721 1
53 44 ILE . 16721 1
54 45 PRO . 16721 1
55 46 GLU . 16721 1
56 47 GLY . 16721 1
57 48 GLN . 16721 1
58 49 TRP . 16721 1
59 50 LEU . 16721 1
60 51 CYS . 16721 1
61 52 ARG . 16721 1
62 53 HIS . 16721 1
63 54 CYS . 16721 1
64 55 LEU . 16721 1
65 56 GLN . 16721 1
66 57 SER . 16721 1
67 58 ARG . 16721 1
68 59 ALA . 16721 1
69 60 ARG . 16721 1
70 61 PRO . 16721 1
71 62 ALA . 16721 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
. MET 1 1 16721 1
. GLY 2 2 16721 1
. HIS 3 3 16721 1
. HIS 4 4 16721 1
. HIS 5 5 16721 1
. HIS 6 6 16721 1
. HIS 7 7 16721 1
. HIS 8 8 16721 1
. MET 9 9 16721 1
. GLN 10 10 16721 1
. SER 11 11 16721 1
. LEU 12 12 16721 1
. ILE 13 13 16721 1
. ASP 14 14 16721 1
. GLU 15 15 16721 1
. ASP 16 16 16721 1
. ALA 17 17 16721 1
. VAL 18 18 16721 1
. CYS 19 19 16721 1
. SER 20 20 16721 1
. ILE 21 21 16721 1
. CYS 22 22 16721 1
. MET 23 23 16721 1
. ASP 24 24 16721 1
. GLY 25 25 16721 1
. GLU 26 26 16721 1
. SER 27 27 16721 1
. GLN 28 28 16721 1
. ASN 29 29 16721 1
. SER 30 30 16721 1
. ASN 31 31 16721 1
. VAL 32 32 16721 1
. ILE 33 33 16721 1
. LEU 34 34 16721 1
. PHE 35 35 16721 1
. CYS 36 36 16721 1
. ASP 37 37 16721 1
. MET 38 38 16721 1
. CYS 39 39 16721 1
. ASN 40 40 16721 1
. LEU 41 41 16721 1
. ALA 42 42 16721 1
. VAL 43 43 16721 1
. HIS 44 44 16721 1
. GLN 45 45 16721 1
. GLU 46 46 16721 1
. CYS 47 47 16721 1
. TYR 48 48 16721 1
. GLY 49 49 16721 1
. VAL 50 50 16721 1
. PRO 51 51 16721 1
. TYR 52 52 16721 1
. ILE 53 53 16721 1
. PRO 54 54 16721 1
. GLU 55 55 16721 1
. GLY 56 56 16721 1
. GLN 57 57 16721 1
. TRP 58 58 16721 1
. LEU 59 59 16721 1
. CYS 60 60 16721 1
. ARG 61 61 16721 1
. HIS 62 62 16721 1
. CYS 63 63 16721 1
. LEU 64 64 16721 1
. GLN 65 65 16721 1
. SER 66 66 16721 1
. ARG 67 67 16721 1
. ALA 68 68 16721 1
. ARG 69 69 16721 1
. PRO 70 70 16721 1
. ALA 71 71 16721 1
stop_
save_
save_ZN
_Entity.Sf_category entity
_Entity.Sf_framecode ZN
_Entity.Entry_ID 16721
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name ZN
_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 ZN
_Entity.Nonpolymer_comp_label $chem_comp_ZN
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_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 . ZN . 16721 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 16721
_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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . BRD1 . . . . 16721 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 16721
_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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli bl21(de3)' . . . . . . . . . . . . . . . p28 . . . . . . 16721 1
2 2 $ZN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli bl21(de3)' . . . . . . . . . . . . . . . p28 . . . . . . 16721 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ZN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ZN
_Chem_comp.Entry_ID 16721
_Chem_comp.ID ZN
_Chem_comp.Provenance .
_Chem_comp.Name 'ZINC ION'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code ZN
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2008-12-05
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ZN
_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 2
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula Zn
_Chem_comp.Formula_weight 65.409
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jun 9 16:52:42 2009
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1/Zn/q+2 InChI InChI 1.02b 16721 ZN
PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16721 ZN
[Zn++] SMILES CACTVS 3.341 16721 ZN
[Zn++] SMILES_CANONICAL CACTVS 3.341 16721 ZN
[Zn+2] SMILES ACDLabs 10.04 16721 ZN
[Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16721 ZN
[Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16721 ZN
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
zinc 'SYSTEMATIC NAME' ACDLabs 10.04 16721 ZN
'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16721 ZN
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
ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16721 ZN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16721
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 'ZINC ION' 'natural abundance' . . 2 $ZN . . 2 . . mM . . . . 16721 1
2 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 16721 1
3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16721 1
4 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 16721 1
5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16721 1
6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16721 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 16721
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% 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 'ZINC ION' 'natural abundance' . . 2 $ZN . . 2 . . mM . . . . 16721 2
2 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 16721 2
3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 16721 2
4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16721 2
5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16721 2
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 16721
_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' 0.15 . M 16721 1
pH 6.7 . pH 16721 1
pressure 1 . atm 16721 1
temperature 293 . K 16721 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID 16721
_Sample_condition_list.ID 2
_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' 0.15 . M 16721 2
pD 6.7 . pH 16721 2
pressure 1 . atm 16721 2
temperature 293 . K 16721 2
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 16721
_Software.ID 1
_Software.Name NMRPipe
_Software.Version 2.2
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16721 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 16721 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 16721
_Software.ID 2
_Software.Name SPARKY
_Software.Version 3
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 16721 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 16721 2
'data analysis' 16721 2
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 16721
_Software.ID 3
_Software.Name CNS
_Software.Version 1.2
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16721 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 16721 3
'structure solution' 16721 3
stop_
save_
save_TALOS
_Software.Sf_category software
_Software.Sf_framecode TALOS
_Software.Entry_ID 16721
_Software.ID 4
_Software.Name TALOS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Cornilescu, Delaglio and Bax' . . 16721 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 16721 4
stop_
save_
save_Molmol
_Software.Sf_category software
_Software.Sf_framecode Molmol
_Software.Entry_ID 16721
_Software.ID 5
_Software.Name Molmol
_Software.Version 2K.2
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Koradi, Billeter and Wuthrich' . . 16721 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 16721 5
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 16721
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'self-shielded Z-axis gradients'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
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 16721
_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 DMX . 500 'self-shielded Z-axis gradients' . . 16721 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 16721
_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 . . . . . . . . . . . . . . . . 16721 1
2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1
3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1
4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1
5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1
6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1
7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1
8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1
9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 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 16721
_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 na indirect 0.251449530 . . . . . . . . . 16721 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16721 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16721 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 16721
_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' . . . 16721 1
2 '3D CBCA(CO)NH' . . . 16721 1
3 '3D HNCACB' . . . 16721 1
4 '3D HNCO' . . . 16721 1
5 '3D HBHA(CO)NH' . . . 16721 1
6 '3D C(CO)NH' . . . 16721 1
7 '3D H(CCO)NH' . . . 16721 1
8 '3D 1H-15N NOESY' . . . 16721 1
9 '3D 1H-13C NOESY' . . . 16721 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $NMRPipe . . 16721 1
2 $SPARKY . . 16721 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 10 10 GLN HA H 1 4.221 0.005 . 1 . . . . 1 Q HA . 16721 1
2 . 1 1 10 10 GLN HB2 H 1 1.988 0.001 . 2 . . . . 1 Q QB . 16721 1
3 . 1 1 10 10 GLN HB3 H 1 1.988 0.001 . 2 . . . . 1 Q QB . 16721 1
4 . 1 1 10 10 GLN HG2 H 1 2.277 0.001 . 2 . . . . 1 Q QG . 16721 1
5 . 1 1 10 10 GLN HG3 H 1 2.277 0.001 . 2 . . . . 1 Q QG . 16721 1
6 . 1 1 10 10 GLN C C 13 177.712 0 . . . . . . 1 Q CO . 16721 1
7 . 1 1 10 10 GLN CA C 13 56.267 0.003 . 1 . . . . 1 Q CA . 16721 1
8 . 1 1 10 10 GLN CB C 13 29.236 0.131 . 1 . . . . 1 Q CB . 16721 1
9 . 1 1 10 10 GLN CG C 13 33.746 0 . 1 . . . . 1 Q CG . 16721 1
10 . 1 1 11 11 SER H H 1 8.268 0.001 . 1 . . . . 2 S H . 16721 1
11 . 1 1 11 11 SER HA H 1 4.333 0.008 . 1 . . . . 2 S HA . 16721 1
12 . 1 1 11 11 SER HB2 H 1 3.78 0.002 . 2 . . . . 2 S QB . 16721 1
13 . 1 1 11 11 SER HB3 H 1 3.78 0.002 . 2 . . . . 2 S QB . 16721 1
14 . 1 1 11 11 SER C C 13 179.245 0 . . . . . . 2 S CO . 16721 1
15 . 1 1 11 11 SER CA C 13 58.441 0.078 . 1 . . . . 2 S CA . 16721 1
16 . 1 1 11 11 SER CB C 13 63.765 0.091 . 1 . . . . 2 S CB . 16721 1
17 . 1 1 11 11 SER N N 15 116.385 0.037 . 1 . . . . 2 S N . 16721 1
18 . 1 1 12 12 LEU H H 1 8.217 0.001 . 1 . . . . 3 L H . 16721 1
19 . 1 1 12 12 LEU HA H 1 4.28 0.003 . 1 . . . . 3 L HA . 16721 1
20 . 1 1 12 12 LEU HB2 H 1 1.511 0.007 . 2 . . . . 3 L QB . 16721 1
21 . 1 1 12 12 LEU HB3 H 1 1.511 0.007 . 2 . . . . 3 L QB . 16721 1
22 . 1 1 12 12 LEU HD11 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1
23 . 1 1 12 12 LEU HD12 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1
24 . 1 1 12 12 LEU HD13 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1
25 . 1 1 12 12 LEU HD21 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1
26 . 1 1 12 12 LEU HD22 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1
27 . 1 1 12 12 LEU HD23 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1
28 . 1 1 12 12 LEU HG H 1 1.5 0.002 . 1 . . . . 3 L HG . 16721 1
29 . 1 1 12 12 LEU C C 13 176.377 0 . . . . . . 3 L CO . 16721 1
30 . 1 1 12 12 LEU CA C 13 55.324 0.069 . 1 . . . . 3 L CA . 16721 1
31 . 1 1 12 12 LEU CB C 13 42.106 0.093 . 1 . . . . 3 L CB . 16721 1
32 . 1 1 12 12 LEU CD1 C 13 24.469 0 . . . . . . 3 L CD# . 16721 1
33 . 1 1 12 12 LEU CD2 C 13 24.469 0 . . . . . . 3 L CD# . 16721 1
34 . 1 1 12 12 LEU CG C 13 26.916 0 . 1 . . . . 3 L CG . 16721 1
35 . 1 1 12 12 LEU N N 15 123.711 0.099 . 1 . . . . 3 L N . 16721 1
36 . 1 1 13 13 ILE H H 1 7.937 0.002 . 1 . . . . 4 I H . 16721 1
37 . 1 1 13 13 ILE HA H 1 4.032 0.005 . 1 . . . . 4 I HA . 16721 1
38 . 1 1 13 13 ILE HB H 1 1.712 0.003 . 1 . . . . 4 I HB . 16721 1
39 . 1 1 13 13 ILE HD11 H 1 0.691 0.008 . . . . . . 4 I QD1 . 16721 1
40 . 1 1 13 13 ILE HD12 H 1 0.691 0.008 . . . . . . 4 I QD1 . 16721 1
41 . 1 1 13 13 ILE HD13 H 1 0.691 0.008 . . . . . . 4 I QD1 . 16721 1
42 . 1 1 13 13 ILE HG12 H 1 1.29 0.006 . 2 . . . . 4 I HG12 . 16721 1
43 . 1 1 13 13 ILE HG13 H 1 1.014 0.005 . 2 . . . . 4 I HG13 . 16721 1
44 . 1 1 13 13 ILE HG21 H 1 0.726 0.007 . . . . . . 4 I QG2 . 16721 1
45 . 1 1 13 13 ILE HG22 H 1 0.726 0.007 . . . . . . 4 I QG2 . 16721 1
46 . 1 1 13 13 ILE HG23 H 1 0.726 0.007 . . . . . . 4 I QG2 . 16721 1
47 . 1 1 13 13 ILE C C 13 177.814 0 . . . . . . 4 I CO . 16721 1
48 . 1 1 13 13 ILE CA C 13 60.968 0.081 . 1 . . . . 4 I CA . 16721 1
49 . 1 1 13 13 ILE CB C 13 38.744 0.03 . 1 . . . . 4 I CB . 16721 1
50 . 1 1 13 13 ILE CD1 C 13 13.101 0 . 1 . . . . 4 I CD1 . 16721 1
51 . 1 1 13 13 ILE CG1 C 13 27.381 0 . 1 . . . . 4 I CG1 . 16721 1
52 . 1 1 13 13 ILE CG2 C 13 17.622 0 . 1 . . . . 4 I CG2 . 16721 1
53 . 1 1 13 13 ILE N N 15 120.207 0.035 . 1 . . . . 4 I N . 16721 1
54 . 1 1 14 14 ASP H H 1 8.257 0.004 . 1 . . . . 5 D H . 16721 1
55 . 1 1 14 14 ASP HA H 1 4.513 0.005 . 1 . . . . 5 D HA . 16721 1
56 . 1 1 14 14 ASP HB2 H 1 2.665 0.002 . 2 . . . . 5 D HB2 . 16721 1
57 . 1 1 14 14 ASP HB3 H 1 2.497 0.009 . 2 . . . . 5 D HB3 . 16721 1
58 . 1 1 14 14 ASP C C 13 177.269 0 . . . . . . 5 D CO . 16721 1
59 . 1 1 14 14 ASP CA C 13 54.363 0.012 . 1 . . . . 5 D CA . 16721 1
60 . 1 1 14 14 ASP CB C 13 41.045 0.013 . 1 . . . . 5 D CB . 16721 1
61 . 1 1 14 14 ASP N N 15 124.117 0.118 . 1 . . . . 5 D N . 16721 1
62 . 1 1 15 15 GLU H H 1 8.345 0.001 . 1 . . . . 6 E H . 16721 1
63 . 1 1 15 15 GLU HA H 1 4.146 0.012 . 1 . . . . 6 E HA . 16721 1
64 . 1 1 15 15 GLU HB2 H 1 1.996 0.009 . 2 . . . . 6 E HB2 . 16721 1
65 . 1 1 15 15 GLU HB3 H 1 1.863 0.004 . 2 . . . . 6 E HB3 . 16721 1
66 . 1 1 15 15 GLU HG2 H 1 2.18 0.011 . 2 . . . . 6 E QG . 16721 1
67 . 1 1 15 15 GLU HG3 H 1 2.18 0.011 . 2 . . . . 6 E QG . 16721 1
68 . 1 1 15 15 GLU C C 13 177.479 0 . . . . . . 6 E CO . 16721 1
69 . 1 1 15 15 GLU CA C 13 57.019 0.023 . 1 . . . . 6 E CA . 16721 1
70 . 1 1 15 15 GLU CB C 13 30.456 0 . 1 . . . . 6 E CB . 16721 1
71 . 1 1 15 15 GLU CG C 13 36.185 0 . 1 . . . . 6 E CG . 16721 1
72 . 1 1 15 15 GLU N N 15 121.829 0.072 . 1 . . . . 6 E N . 16721 1
73 . 1 1 16 16 ASP H H 1 8.322 0.001 . 1 . . . . 7 D H . 16721 1
74 . 1 1 16 16 ASP HA H 1 4.606 0.005 . 1 . . . . 7 D HA . 16721 1
75 . 1 1 16 16 ASP HB2 H 1 2.679 0.003 . 2 . . . . 7 D HB2 . 16721 1
76 . 1 1 16 16 ASP HB3 H 1 2.546 0.007 . 2 . . . . 7 D HB3 . 16721 1
77 . 1 1 16 16 ASP C C 13 177.832 0 . . . . . . 7 D CO . 16721 1
78 . 1 1 16 16 ASP CA C 13 54.245 0.017 . 1 . . . . 7 D CA . 16721 1
79 . 1 1 16 16 ASP CB C 13 41.105 0.037 . 1 . . . . 7 D CB . 16721 1
80 . 1 1 16 16 ASP N N 15 120.32 0.058 . 1 . . . . 7 D N . 16721 1
81 . 1 1 17 17 ALA H H 1 7.941 0.001 . 1 . . . . 8 A H . 16721 1
82 . 1 1 17 17 ALA HA H 1 4.284 0.009 . 1 . . . . 8 A HA . 16721 1
83 . 1 1 17 17 ALA HB1 H 1 1.37 0.008 . . . . . . 8 A QB . 16721 1
84 . 1 1 17 17 ALA HB2 H 1 1.37 0.008 . . . . . . 8 A QB . 16721 1
85 . 1 1 17 17 ALA HB3 H 1 1.37 0.008 . . . . . . 8 A QB . 16721 1
86 . 1 1 17 17 ALA C C 13 176.873 0 . . . . . . 8 A CO . 16721 1
87 . 1 1 17 17 ALA CA C 13 52.419 0.018 . 1 . . . . 8 A CA . 16721 1
88 . 1 1 17 17 ALA CB C 13 19.733 0.027 . 1 . . . . 8 A CB . 16721 1
89 . 1 1 17 17 ALA N N 15 124.159 0.118 . 1 . . . . 8 A N . 16721 1
90 . 1 1 18 18 VAL H H 1 7.821 0.005 . 1 . . . . 9 V H . 16721 1
91 . 1 1 18 18 VAL HA H 1 4.055 0.005 . 1 . . . . 9 V HA . 16721 1
92 . 1 1 18 18 VAL HB H 1 1.49 0.003 . 1 . . . . 9 V HB . 16721 1
93 . 1 1 18 18 VAL HG11 H 1 0.645 0.004 . . . . . . 9 V QG1 . 16721 1
94 . 1 1 18 18 VAL HG12 H 1 0.645 0.004 . . . . . . 9 V QG1 . 16721 1
95 . 1 1 18 18 VAL HG13 H 1 0.645 0.004 . . . . . . 9 V QG1 . 16721 1
96 . 1 1 18 18 VAL HG21 H 1 0.595 0.001 . . . . . . 9 V QG2 . 16721 1
97 . 1 1 18 18 VAL HG22 H 1 0.595 0.001 . . . . . . 9 V QG2 . 16721 1
98 . 1 1 18 18 VAL HG23 H 1 0.595 0.001 . . . . . . 9 V QG2 . 16721 1
99 . 1 1 18 18 VAL C C 13 179.582 0 . . . . . . 9 V CO . 16721 1
100 . 1 1 18 18 VAL CA C 13 59.215 0.144 . 1 . . . . 9 V CA . 16721 1
101 . 1 1 18 18 VAL CB C 13 35.017 0.02 . 1 . . . . 9 V CB . 16721 1
102 . 1 1 18 18 VAL CG1 C 13 21.269 0 . 2 . . . . 9 V CG1 . 16721 1
103 . 1 1 18 18 VAL CG2 C 13 18.85 0 . 2 . . . . 9 V CG2 . 16721 1
104 . 1 1 18 18 VAL N N 15 114.027 0.102 . 1 . . . . 9 V N . 16721 1
105 . 1 1 19 19 CYS H H 1 7.6 0.004 . 1 . . . . 10 C H . 16721 1
106 . 1 1 19 19 CYS HA H 1 3.774 0.004 . 1 . . . . 10 C HA . 16721 1
107 . 1 1 19 19 CYS HB2 H 1 3.356 0.003 . 2 . . . . 10 C HB2 . 16721 1
108 . 1 1 19 19 CYS HB3 H 1 1.794 0.006 . 2 . . . . 10 C HB3 . 16721 1
109 . 1 1 19 19 CYS C C 13 176.628 0 . . . . . . 10 C CO . 16721 1
110 . 1 1 19 19 CYS CA C 13 58.601 0 . 1 . . . . 10 C CA . 16721 1
111 . 1 1 19 19 CYS CB C 13 31.615 0.107 . 1 . . . . 10 C CB . 16721 1
112 . 1 1 19 19 CYS N N 15 123.878 0.115 . 1 . . . . 10 C N . 16721 1
113 . 1 1 20 20 SER H H 1 9.028 0.001 . 1 . . . . 11 S H . 16721 1
114 . 1 1 20 20 SER HA H 1 4.17 0.006 . 1 . . . . 11 S HA . 16721 1
115 . 1 1 20 20 SER HB2 H 1 3.999 0.008 . 2 . . . . 11 S QB . 16721 1
116 . 1 1 20 20 SER HB3 H 1 3.999 0.008 . 2 . . . . 11 S QB . 16721 1
117 . 1 1 20 20 SER C C 13 178.997 0 . . . . . . 11 S CO . 16721 1
118 . 1 1 20 20 SER CA C 13 60.673 0.061 . 1 . . . . 11 S CA . 16721 1
119 . 1 1 20 20 SER CB C 13 63.876 0.069 . 1 . . . . 11 S CB . 16721 1
120 . 1 1 20 20 SER N N 15 123.55 0.088 . 1 . . . . 11 S N . 16721 1
121 . 1 1 21 21 ILE H H 1 9.017 0.002 . 1 . . . . 12 I H . 16721 1
122 . 1 1 21 21 ILE HA H 1 4.117 0.007 . 1 . . . . 12 I HA . 16721 1
123 . 1 1 21 21 ILE HB H 1 1.814 0.014 . 1 . . . . 12 I HB . 16721 1
124 . 1 1 21 21 ILE HD11 H 1 0.964 0.003 . . . . . . 12 I QD1 . 16721 1
125 . 1 1 21 21 ILE HD12 H 1 0.964 0.003 . . . . . . 12 I QD1 . 16721 1
126 . 1 1 21 21 ILE HD13 H 1 0.964 0.003 . . . . . . 12 I QD1 . 16721 1
127 . 1 1 21 21 ILE HG12 H 1 1.763 0.012 . 2 . . . . 12 I HG12 . 16721 1
128 . 1 1 21 21 ILE HG13 H 1 1.178 0.005 . 2 . . . . 12 I HG13 . 16721 1
129 . 1 1 21 21 ILE HG21 H 1 0.975 0.004 . . . . . . 12 I QG2 . 16721 1
130 . 1 1 21 21 ILE HG22 H 1 0.975 0.004 . . . . . . 12 I QG2 . 16721 1
131 . 1 1 21 21 ILE HG23 H 1 0.975 0.004 . . . . . . 12 I QG2 . 16721 1
132 . 1 1 21 21 ILE C C 13 176.995 0 . . . . . . 12 I CO . 16721 1
133 . 1 1 21 21 ILE CA C 13 63.922 0.087 . 1 . . . . 12 I CA . 16721 1
134 . 1 1 21 21 ILE CB C 13 39.007 0.103 . 1 . . . . 12 I CB . 16721 1
135 . 1 1 21 21 ILE CD1 C 13 14.304 0 . 1 . . . . 12 I CD1 . 16721 1
136 . 1 1 21 21 ILE CG1 C 13 28.959 0 . 1 . . . . 12 I CG1 . 16721 1
137 . 1 1 21 21 ILE CG2 C 13 16.748 0 . 1 . . . . 12 I CG2 . 16721 1
138 . 1 1 21 21 ILE N N 15 123.965 0.117 . 1 . . . . 12 I N . 16721 1
139 . 1 1 22 22 CYS H H 1 8.121 0.003 . 1 . . . . 13 C H . 16721 1
140 . 1 1 22 22 CYS HA H 1 4.87 0.005 . 1 . . . . 13 C HA . 16721 1
141 . 1 1 22 22 CYS HB2 H 1 3.262 0.012 . 2 . . . . 13 C HB2 . 16721 1
142 . 1 1 22 22 CYS HB3 H 1 2.894 0.007 . 2 . . . . 13 C HB3 . 16721 1
143 . 1 1 22 22 CYS C C 13 177.719 0 . . . . . . 13 C CO . 16721 1
144 . 1 1 22 22 CYS CA C 13 58.795 0.1 . 1 . . . . 13 C CA . 16721 1
145 . 1 1 22 22 CYS CB C 13 31.311 0.081 . 1 . . . . 13 C CB . 16721 1
146 . 1 1 22 22 CYS N N 15 117.876 0.033 . 1 . . . . 13 C N . 16721 1
147 . 1 1 23 23 MET H H 1 8.029 0.002 . 1 . . . . 14 M H . 16721 1
148 . 1 1 23 23 MET HA H 1 4.272 0.004 . 1 . . . . 14 M HA . 16721 1
149 . 1 1 23 23 MET HB2 H 1 2.361 0 . 2 . . . . 14 M HB2 . 16721 1
150 . 1 1 23 23 MET HB3 H 1 2.214 0 . 2 . . . . 14 M HB3 . 16721 1
151 . 1 1 23 23 MET CA C 13 56.819 0 . 1 . . . . 14 M CA . 16721 1
152 . 1 1 23 23 MET CB C 13 28.321 0 . 1 . . . . 14 M CB . 16721 1
153 . 1 1 23 23 MET N N 15 117.636 0.015 . 1 . . . . 14 M N . 16721 1
154 . 1 1 24 24 ASP H H 1 8.435 0.002 . 1 . . . . 15 D H . 16721 1
155 . 1 1 24 24 ASP HA H 1 5.081 0.001 . 1 . . . . 15 D HA . 16721 1
156 . 1 1 24 24 ASP HB2 H 1 3.006 0.004 . 2 . . . . 15 D HB2 . 16721 1
157 . 1 1 24 24 ASP HB3 H 1 2.794 0.006 . 2 . . . . 15 D HB3 . 16721 1
158 . 1 1 24 24 ASP C C 13 176.844 0 . . . . . . 15 D CO . 16721 1
159 . 1 1 24 24 ASP CA C 13 53.349 0.066 . 1 . . . . 15 D CA . 16721 1
160 . 1 1 24 24 ASP CB C 13 44.635 0.09 . 1 . . . . 15 D CB . 16721 1
161 . 1 1 24 24 ASP N N 15 121.198 0.034 . 1 . . . . 15 D N . 16721 1
162 . 1 1 25 25 GLY H H 1 8.59 0.001 . 1 . . . . 16 G H . 16721 1
163 . 1 1 25 25 GLY HA2 H 1 4.439 0.007 . 2 . . . . 16 G HA2 . 16721 1
164 . 1 1 25 25 GLY HA3 H 1 3.743 0.005 . 2 . . . . 16 G HA3 . 16721 1
165 . 1 1 25 25 GLY C C 13 179.129 0 . . . . . . 16 G CO . 16721 1
166 . 1 1 25 25 GLY CA C 13 44.82 0.039 . 1 . . . . 16 G CA . 16721 1
167 . 1 1 25 25 GLY N N 15 109.505 0.185 . 1 . . . . 16 G N . 16721 1
168 . 1 1 26 26 GLU H H 1 8.779 0.004 . 1 . . . . 17 E H . 16721 1
169 . 1 1 26 26 GLU HA H 1 4.388 0.011 . 1 . . . . 17 E HA . 16721 1
170 . 1 1 26 26 GLU HB2 H 1 2.05 0.009 . 2 . . . . 17 E QB . 16721 1
171 . 1 1 26 26 GLU HB3 H 1 2.05 0.009 . 2 . . . . 17 E QB . 16721 1
172 . 1 1 26 26 GLU HG2 H 1 2.313 0.009 . 2 . . . . 17 E QG . 16721 1
173 . 1 1 26 26 GLU HG3 H 1 2.313 0.009 . 2 . . . . 17 E QG . 16721 1
174 . 1 1 26 26 GLU C C 13 177.502 0 . . . . . . 17 E CO . 16721 1
175 . 1 1 26 26 GLU CA C 13 56.976 0.057 . 1 . . . . 17 E CA . 16721 1
176 . 1 1 26 26 GLU CB C 13 30.356 0.129 . 1 . . . . 17 E CB . 16721 1
177 . 1 1 26 26 GLU CG C 13 36.813 0 . 1 . . . . 17 E CG . 16721 1
178 . 1 1 26 26 GLU N N 15 122.983 0.085 . 1 . . . . 17 E N . 16721 1
179 . 1 1 27 27 SER H H 1 9.053 0.006 . 1 . . . . 18 S H . 16721 1
180 . 1 1 27 27 SER HA H 1 4.711 0.004 . 1 . . . . 18 S HA . 16721 1
181 . 1 1 27 27 SER HB2 H 1 3.808 0.006 . 2 . . . . 18 S QB . 16721 1
182 . 1 1 27 27 SER HB3 H 1 3.808 0.006 . 2 . . . . 18 S QB . 16721 1
183 . 1 1 27 27 SER C C 13 179.791 0 . . . . . . 18 S CO . 16721 1
184 . 1 1 27 27 SER CA C 13 57.979 0.078 . 1 . . . . 18 S CA . 16721 1
185 . 1 1 27 27 SER CB C 13 64.48 0.133 . 1 . . . . 18 S CB . 16721 1
186 . 1 1 27 27 SER N N 15 120.284 0.043 . 1 . . . . 18 S N . 16721 1
187 . 1 1 28 28 GLN H H 1 8.056 0.004 . 1 . . . . 19 Q H . 16721 1
188 . 1 1 28 28 GLN HA H 1 4.605 0.009 . 1 . . . . 19 Q HA . 16721 1
189 . 1 1 28 28 GLN HB2 H 1 2.146 0.004 . 2 . . . . 19 Q HB2 . 16721 1
190 . 1 1 28 28 GLN HB3 H 1 1.829 0.004 . 2 . . . . 19 Q HB3 . 16721 1
191 . 1 1 28 28 GLN HG2 H 1 2.289 0.008 . 2 . . . . 19 Q QG . 16721 1
192 . 1 1 28 28 GLN HG3 H 1 2.289 0.008 . 2 . . . . 19 Q QG . 16721 1
193 . 1 1 28 28 GLN C C 13 177.337 0 . . . . . . 19 Q CO . 16721 1
194 . 1 1 28 28 GLN CA C 13 54.844 0.032 . 1 . . . . 19 Q CA . 16721 1
195 . 1 1 28 28 GLN CB C 13 31.501 0.122 . 1 . . . . 19 Q CB . 16721 1
196 . 1 1 28 28 GLN CG C 13 33.342 0 . 1 . . . . 19 Q CG . 16721 1
197 . 1 1 28 28 GLN N N 15 120.83 0.05 . 1 . . . . 19 Q N . 16721 1
198 . 1 1 29 29 ASN H H 1 8.794 0.002 . 1 . . . . 20 N H . 16721 1
199 . 1 1 29 29 ASN HA H 1 4.297 0.015 . 1 . . . . 20 N HA . 16721 1
200 . 1 1 29 29 ASN HB2 H 1 2.745 0.005 . 2 . . . . 20 N QB . 16721 1
201 . 1 1 29 29 ASN HB3 H 1 2.745 0.005 . 2 . . . . 20 N QB . 16721 1
202 . 1 1 29 29 ASN HD21 H 1 7.662 0.001 . 2 . . . . 20 N HD21 . 16721 1
203 . 1 1 29 29 ASN HD22 H 1 6.918 0.002 . 2 . . . . 20 N HD22 . 16721 1
204 . 1 1 29 29 ASN C C 13 178.012 0 . . . . . . 20 N CO . 16721 1
205 . 1 1 29 29 ASN CA C 13 55.214 0.012 . 1 . . . . 20 N CA . 16721 1
206 . 1 1 29 29 ASN CB C 13 37.964 0.025 . 1 . . . . 20 N CB . 16721 1
207 . 1 1 29 29 ASN N N 15 119.892 0.041 . 1 . . . . 20 N N . 16721 1
208 . 1 1 29 29 ASN ND2 N 15 112.794 0.019 . . . . . . 20 N ND . 16721 1
209 . 1 1 30 30 SER H H 1 7.864 0.004 . 1 . . . . 21 S H . 16721 1
210 . 1 1 30 30 SER HA H 1 4.368 0.009 . 1 . . . . 21 S HA . 16721 1
211 . 1 1 30 30 SER HB2 H 1 4.014 0.005 . 2 . . . . 21 S HB2 . 16721 1
212 . 1 1 30 30 SER HB3 H 1 3.756 0.006 . 2 . . . . 21 S HB3 . 16721 1
213 . 1 1 30 30 SER C C 13 180.425 0 . . . . . . 21 S CO . 16721 1
214 . 1 1 30 30 SER CA C 13 58.165 0.052 . 1 . . . . 21 S CA . 16721 1
215 . 1 1 30 30 SER CB C 13 63.22 0.051 . 1 . . . . 21 S CB . 16721 1
216 . 1 1 30 30 SER N N 15 111.564 0.137 . 1 . . . . 21 S N . 16721 1
217 . 1 1 31 31 ASN H H 1 7.848 0.002 . 1 . . . . 22 N H . 16721 1
218 . 1 1 31 31 ASN HA H 1 4.853 0.006 . 1 . . . . 22 N HA . 16721 1
219 . 1 1 31 31 ASN HB2 H 1 2.534 0.002 . 2 . . . . 22 N QB . 16721 1
220 . 1 1 31 31 ASN HB3 H 1 2.534 0.002 . 2 . . . . 22 N QB . 16721 1
221 . 1 1 31 31 ASN HD21 H 1 7.109 0.001 . 2 . . . . 22 N HD21 . 16721 1
222 . 1 1 31 31 ASN HD22 H 1 6.747 0.001 . 2 . . . . 22 N HD22 . 16721 1
223 . 1 1 31 31 ASN C C 13 179.599 0 . . . . . . 22 N CO . 16721 1
224 . 1 1 31 31 ASN CA C 13 52.532 0.035 . 1 . . . . 22 N CA . 16721 1
225 . 1 1 31 31 ASN CB C 13 37.76 0.094 . 1 . . . . 22 N CB . 16721 1
226 . 1 1 31 31 ASN N N 15 121.759 0.066 . 1 . . . . 22 N N . 16721 1
227 . 1 1 31 31 ASN ND2 N 15 111.236 0.025 . 1 . . . . 22 N ND2 . 16721 1
228 . 1 1 32 32 VAL H H 1 8.552 0.003 . 1 . . . . 23 V H . 16721 1
229 . 1 1 32 32 VAL HA H 1 4.242 0.007 . 1 . . . . 23 V HA . 16721 1
230 . 1 1 32 32 VAL HB H 1 2.003 0.005 . 1 . . . . 23 V HB . 16721 1
231 . 1 1 32 32 VAL HG11 H 1 0.811 0.006 . . . . . . 23 V QG1 . 16721 1
232 . 1 1 32 32 VAL HG12 H 1 0.811 0.006 . . . . . . 23 V QG1 . 16721 1
233 . 1 1 32 32 VAL HG13 H 1 0.811 0.006 . . . . . . 23 V QG1 . 16721 1
234 . 1 1 32 32 VAL HG21 H 1 0.684 0.011 . . . . . . 23 V QG2 . 16721 1
235 . 1 1 32 32 VAL HG22 H 1 0.684 0.011 . . . . . . 23 V QG2 . 16721 1
236 . 1 1 32 32 VAL HG23 H 1 0.684 0.011 . . . . . . 23 V QG2 . 16721 1
237 . 1 1 32 32 VAL C C 13 177.503 0 . . . . . . 23 V CO . 16721 1
238 . 1 1 32 32 VAL CA C 13 61.468 0.083 . 1 . . . . 23 V CA . 16721 1
239 . 1 1 32 32 VAL CB C 13 33.103 0.118 . 1 . . . . 23 V CB . 16721 1
240 . 1 1 32 32 VAL N N 15 119.987 0.039 . 1 . . . . 23 V N . 16721 1
241 . 1 1 33 33 ILE H H 1 8.125 0.005 . 1 . . . . 24 I H . 16721 1
242 . 1 1 33 33 ILE HA H 1 3.727 0.008 . 1 . . . . 24 I HA . 16721 1
243 . 1 1 33 33 ILE HB H 1 1.328 0.005 . 1 . . . . 24 I HB . 16721 1
244 . 1 1 33 33 ILE HD11 H 1 0.3 0.005 . . . . . . 24 I QD1 . 16721 1
245 . 1 1 33 33 ILE HD12 H 1 0.3 0.005 . . . . . . 24 I QD1 . 16721 1
246 . 1 1 33 33 ILE HD13 H 1 0.3 0.005 . . . . . . 24 I QD1 . 16721 1
247 . 1 1 33 33 ILE HG12 H 1 1.305 0.005 . 2 . . . . 24 I HG12 . 16721 1
248 . 1 1 33 33 ILE HG13 H 1 -0.151 0.002 . 2 . . . . 24 I HG13 . 16721 1
249 . 1 1 33 33 ILE HG21 H 1 -0.17 0.004 . . . . . . 24 I QG2 . 16721 1
250 . 1 1 33 33 ILE HG22 H 1 -0.17 0.004 . . . . . . 24 I QG2 . 16721 1
251 . 1 1 33 33 ILE HG23 H 1 -0.17 0.004 . . . . . . 24 I QG2 . 16721 1
252 . 1 1 33 33 ILE C C 13 179.063 0 . . . . . . 24 I CO . 16721 1
253 . 1 1 33 33 ILE CA C 13 61.475 0.061 . 1 . . . . 24 I CA . 16721 1
254 . 1 1 33 33 ILE CB C 13 36.984 0.08 . 1 . . . . 24 I CB . 16721 1
255 . 1 1 33 33 ILE CD1 C 13 12.901 0 . 1 . . . . 24 I CD1 . 16721 1
256 . 1 1 33 33 ILE CG1 C 13 29.806 0 . 1 . . . . 24 I CG1 . 16721 1
257 . 1 1 33 33 ILE CG2 C 13 17.992 0 . 1 . . . . 24 I CG2 . 16721 1
258 . 1 1 33 33 ILE N N 15 120.95 0.064 . 1 . . . . 24 I N . 16721 1
259 . 1 1 34 34 LEU H H 1 8.516 0.002 . 1 . . . . 25 L H . 16721 1
260 . 1 1 34 34 LEU HA H 1 4.049 0.007 . 1 . . . . 25 L HA . 16721 1
261 . 1 1 34 34 LEU HB2 H 1 0.619 0.01 . 2 . . . . 25 L HB2 . 16721 1
262 . 1 1 34 34 LEU HB3 H 1 0.253 0.009 . 2 . . . . 25 L HB3 . 16721 1
263 . 1 1 34 34 LEU HD11 H 1 -0.358 0.004 . . . . . . 25 L QD1 . 16721 1
264 . 1 1 34 34 LEU HD12 H 1 -0.358 0.004 . . . . . . 25 L QD1 . 16721 1
265 . 1 1 34 34 LEU HD13 H 1 -0.358 0.004 . . . . . . 25 L QD1 . 16721 1
266 . 1 1 34 34 LEU HD21 H 1 0.199 0.005 . . . . . . 25 L QD2 . 16721 1
267 . 1 1 34 34 LEU HD22 H 1 0.199 0.005 . . . . . . 25 L QD2 . 16721 1
268 . 1 1 34 34 LEU HD23 H 1 0.199 0.005 . . . . . . 25 L QD2 . 16721 1
269 . 1 1 34 34 LEU HG H 1 1.026 0.003 . 1 . . . . 25 L HG . 16721 1
270 . 1 1 34 34 LEU C C 13 179.154 0 . . . . . . 25 L CO . 16721 1
271 . 1 1 34 34 LEU CA C 13 53.042 0.059 . 1 . . . . 25 L CA . 16721 1
272 . 1 1 34 34 LEU CB C 13 43.218 0.066 . 1 . . . . 25 L CB . 16721 1
273 . 1 1 34 34 LEU CD1 C 13 25.169 0 . 2 . . . . 25 L CD1 . 16721 1
274 . 1 1 34 34 LEU CD2 C 13 22.908 0 . 2 . . . . 25 L CD2 . 16721 1
275 . 1 1 34 34 LEU N N 15 130.717 0.245 . 1 . . . . 25 L N . 16721 1
276 . 1 1 35 35 PHE H H 1 8.096 0.003 . 1 . . . . 26 F H . 16721 1
277 . 1 1 35 35 PHE HA H 1 5.571 0.006 . 1 . . . . 26 F HA . 16721 1
278 . 1 1 35 35 PHE HB2 H 1 2.658 0.005 . 2 . . . . 26 F QB . 16721 1
279 . 1 1 35 35 PHE HB3 H 1 2.658 0.005 . 2 . . . . 26 F QB . 16721 1
280 . 1 1 35 35 PHE HD1 H 1 7.025 0.001 . 3 . . . . 26 F HD1 . 16721 1
281 . 1 1 35 35 PHE HD2 H 1 7.016 0.002 . 3 . . . . 26 F HD2 . 16721 1
282 . 1 1 35 35 PHE C C 13 177.158 0 . . . . . . 26 F CO . 16721 1
283 . 1 1 35 35 PHE CA C 13 55.135 0.078 . 1 . . . . 26 F CA . 16721 1
284 . 1 1 35 35 PHE CB C 13 41.269 0.048 . 1 . . . . 26 F CB . 16721 1
285 . 1 1 35 35 PHE N N 15 115.995 0.053 . 1 . . . . 26 F N . 16721 1
286 . 1 1 36 36 CYS H H 1 9.36 0.003 . 1 . . . . 27 C H . 16721 1
287 . 1 1 36 36 CYS HA H 1 4.576 0.006 . 1 . . . . 27 C HA . 16721 1
288 . 1 1 36 36 CYS HB2 H 1 3.291 0.007 . 2 . . . . 27 C HB2 . 16721 1
289 . 1 1 36 36 CYS HB3 H 1 2.699 0.007 . 2 . . . . 27 C HB3 . 16721 1
290 . 1 1 36 36 CYS C C 13 175.209 0 . . . . . . 27 C CO . 16721 1
291 . 1 1 36 36 CYS CA C 13 59.848 0.106 . 1 . . . . 27 C CA . 16721 1
292 . 1 1 36 36 CYS CB C 13 30.604 0.083 . 1 . . . . 27 C CB . 16721 1
293 . 1 1 36 36 CYS N N 15 126.951 0.158 . 1 . . . . 27 C N . 16721 1
294 . 1 1 37 37 ASP H H 1 9.363 0.003 . 1 . . . . 28 D H . 16721 1
295 . 1 1 37 37 ASP HA H 1 4.543 0.003 . 1 . . . . 28 D HA . 16721 1
296 . 1 1 37 37 ASP HB2 H 1 2.773 0.006 . 2 . . . . 28 D HB2 . 16721 1
297 . 1 1 37 37 ASP HB3 H 1 2.535 0.002 . 2 . . . . 28 D HB3 . 16721 1
298 . 1 1 37 37 ASP C C 13 177.722 0 . . . . . . 28 D CO . 16721 1
299 . 1 1 37 37 ASP CA C 13 57.539 0.072 . 1 . . . . 28 D CA . 16721 1
300 . 1 1 37 37 ASP CB C 13 43.175 0.032 . 1 . . . . 28 D CB . 16721 1
301 . 1 1 37 37 ASP N N 15 131.038 0.243 . 1 . . . . 28 D N . 16721 1
302 . 1 1 38 38 MET H H 1 8.844 0.004 . 1 . . . . 29 M H . 16721 1
303 . 1 1 38 38 MET HA H 1 4.571 0.006 . 1 . . . . 29 M HA . 16721 1
304 . 1 1 38 38 MET HB2 H 1 2.482 0.013 . 2 . . . . 29 M HB2 . 16721 1
305 . 1 1 38 38 MET HB3 H 1 2.06 0.008 . 2 . . . . 29 M HB3 . 16721 1
306 . 1 1 38 38 MET HG2 H 1 2.442 0.011 . 2 . . . . 29 M QG . 16721 1
307 . 1 1 38 38 MET HG3 H 1 2.442 0.011 . 2 . . . . 29 M QG . 16721 1
308 . 1 1 38 38 MET C C 13 176.807 0 . . . . . . 29 M CO . 16721 1
309 . 1 1 38 38 MET CA C 13 57.248 0.049 . 1 . . . . 29 M CA . 16721 1
310 . 1 1 38 38 MET CB C 13 34.782 0.083 . 1 . . . . 29 M CB . 16721 1
311 . 1 1 38 38 MET CG C 13 32.753 0 . 1 . . . . 29 M CG . 16721 1
312 . 1 1 38 38 MET N N 15 118.588 0.02 . 1 . . . . 29 M N . 16721 1
313 . 1 1 39 39 CYS H H 1 8.294 0.004 . 1 . . . . 30 C H . 16721 1
314 . 1 1 39 39 CYS HA H 1 4.892 0.008 . 1 . . . . 30 C HA . 16721 1
315 . 1 1 39 39 CYS HB2 H 1 3.189 0.011 . 2 . . . . 30 C HB2 . 16721 1
316 . 1 1 39 39 CYS HB3 H 1 2.469 0.005 . 2 . . . . 30 C HB3 . 16721 1
317 . 1 1 39 39 CYS C C 13 177.242 0 . . . . . . 30 C CO . 16721 1
318 . 1 1 39 39 CYS CA C 13 59.194 0.036 . 1 . . . . 30 C CA . 16721 1
319 . 1 1 39 39 CYS CB C 13 32.372 0.132 . 1 . . . . 30 C CB . 16721 1
320 . 1 1 39 39 CYS N N 15 119.405 0.036 . 1 . . . . 30 C N . 16721 1
321 . 1 1 40 40 ASN H H 1 8.101 0.003 . 1 . . . . 31 N H . 16721 1
322 . 1 1 40 40 ASN HA H 1 4.676 0.002 . 1 . . . . 31 N HA . 16721 1
323 . 1 1 40 40 ASN HB2 H 1 3.15 0.002 . 2 . . . . 31 N HB2 . 16721 1
324 . 1 1 40 40 ASN HB3 H 1 2.745 0.01 . 2 . . . . 31 N HB3 . 16721 1
325 . 1 1 40 40 ASN HD21 H 1 7.474 0.001 . 2 . . . . 31 N HD21 . 16721 1
326 . 1 1 40 40 ASN HD22 H 1 6.786 0.002 . 2 . . . . 31 N HD22 . 16721 1
327 . 1 1 40 40 ASN C C 13 179.712 0 . . . . . . 31 N CO . 16721 1
328 . 1 1 40 40 ASN CA C 13 55.13 0.088 . 1 . . . . 31 N CA . 16721 1
329 . 1 1 40 40 ASN CB C 13 38.909 0.077 . 1 . . . . 31 N CB . 16721 1
330 . 1 1 40 40 ASN N N 15 119.215 0.034 . 1 . . . . 31 N N . 16721 1
331 . 1 1 40 40 ASN ND2 N 15 111.647 0.021 . 1 . . . . 31 N ND2 . 16721 1
332 . 1 1 41 41 LEU H H 1 8.567 0.003 . 1 . . . . 32 L H . 16721 1
333 . 1 1 41 41 LEU HA H 1 3.973 0.009 . 1 . . . . 32 L HA . 16721 1
334 . 1 1 41 41 LEU HB2 H 1 1.934 0.008 . 2 . . . . 32 L HB2 . 16721 1
335 . 1 1 41 41 LEU HB3 H 1 1.496 0.005 . 2 . . . . 32 L HB3 . 16721 1
336 . 1 1 41 41 LEU HD11 H 1 0.773 0.005 . . . . . . 32 L QD1 . 16721 1
337 . 1 1 41 41 LEU HD12 H 1 0.773 0.005 . . . . . . 32 L QD1 . 16721 1
338 . 1 1 41 41 LEU HD13 H 1 0.773 0.005 . . . . . . 32 L QD1 . 16721 1
339 . 1 1 41 41 LEU HD21 H 1 0.901 0.006 . . . . . . 32 L QD2 . 16721 1
340 . 1 1 41 41 LEU HD22 H 1 0.901 0.006 . . . . . . 32 L QD2 . 16721 1
341 . 1 1 41 41 LEU HD23 H 1 0.901 0.006 . . . . . . 32 L QD2 . 16721 1
342 . 1 1 41 41 LEU HG H 1 1.332 0.01 . 1 . . . . 32 L HG . 16721 1
343 . 1 1 41 41 LEU C C 13 179.377 0 . . . . . . 32 L CO . 16721 1
344 . 1 1 41 41 LEU CA C 13 57.625 0.113 . 1 . . . . 32 L CA . 16721 1
345 . 1 1 41 41 LEU CB C 13 43.646 0.028 . 1 . . . . 32 L CB . 16721 1
346 . 1 1 41 41 LEU CD1 C 13 26.379 0 . 2 . . . . 32 L CD1 . 16721 1
347 . 1 1 41 41 LEU CD2 C 13 23.269 0 . 2 . . . . 32 L CD2 . 16721 1
348 . 1 1 41 41 LEU N N 15 123.939 0.127 . 1 . . . . 32 L N . 16721 1
349 . 1 1 42 42 ALA H H 1 8.158 0.005 . 1 . . . . 33 A H . 16721 1
350 . 1 1 42 42 ALA HA H 1 5.331 0.007 . 1 . . . . 33 A HA . 16721 1
351 . 1 1 42 42 ALA HB1 H 1 0.891 0.007 . . . . . . 33 A QB . 16721 1
352 . 1 1 42 42 ALA HB2 H 1 0.891 0.007 . . . . . . 33 A QB . 16721 1
353 . 1 1 42 42 ALA HB3 H 1 0.891 0.007 . . . . . . 33 A QB . 16721 1
354 . 1 1 42 42 ALA C C 13 175.392 0 . . . . . . 33 A CO . 16721 1
355 . 1 1 42 42 ALA CA C 13 49.518 0.043 . 1 . . . . 33 A CA . 16721 1
356 . 1 1 42 42 ALA CB C 13 20.511 0.054 . 1 . . . . 33 A CB . 16721 1
357 . 1 1 42 42 ALA N N 15 130.193 0.248 . 1 . . . . 33 A N . 16721 1
358 . 1 1 43 43 VAL H H 1 8.556 0.006 . 1 . . . . 34 V H . 16721 1
359 . 1 1 43 43 VAL HA H 1 5.381 0.007 . 1 . . . . 34 V HA . 16721 1
360 . 1 1 43 43 VAL HB H 1 1.896 0.011 . 1 . . . . 34 V HB . 16721 1
361 . 1 1 43 43 VAL HG11 H 1 0.729 0.002 . . . . . . 34 V QG1 . 16721 1
362 . 1 1 43 43 VAL HG12 H 1 0.729 0.002 . . . . . . 34 V QG1 . 16721 1
363 . 1 1 43 43 VAL HG13 H 1 0.729 0.002 . . . . . . 34 V QG1 . 16721 1
364 . 1 1 43 43 VAL HG21 H 1 0.288 0.005 . . . . . . 34 V QG2 . 16721 1
365 . 1 1 43 43 VAL HG22 H 1 0.288 0.005 . . . . . . 34 V QG2 . 16721 1
366 . 1 1 43 43 VAL HG23 H 1 0.288 0.005 . . . . . . 34 V QG2 . 16721 1
367 . 1 1 43 43 VAL C C 13 178.798 0 . . . . . . 34 V CO . 16721 1
368 . 1 1 43 43 VAL CA C 13 58.184 0.053 . 1 . . . . 34 V CA . 16721 1
369 . 1 1 43 43 VAL CB C 13 37.371 0.061 . 1 . . . . 34 V CB . 16721 1
370 . 1 1 43 43 VAL CG1 C 13 23.357 0 . 2 . . . . 34 V CG1 . 16721 1
371 . 1 1 43 43 VAL CG2 C 13 18.316 0 . 2 . . . . 34 V CG2 . 16721 1
372 . 1 1 43 43 VAL N N 15 116.744 0.035 . 1 . . . . 34 V N . 16721 1
373 . 1 1 44 44 HIS H H 1 9.337 0.003 . 1 . . . . 35 H H . 16721 1
374 . 1 1 44 44 HIS HA H 1 4.72 0.005 . 1 . . . . 35 H HA . 16721 1
375 . 1 1 44 44 HIS HB2 H 1 3.891 0.008 . 2 . . . . 35 H HB2 . 16721 1
376 . 1 1 44 44 HIS HB3 H 1 3.313 0.008 . 2 . . . . 35 H HB3 . 16721 1
377 . 1 1 44 44 HIS HD2 H 1 7.011 0.004 . 1 . . . . 35 H HD2 . 16721 1
378 . 1 1 44 44 HIS C C 13 175.687 0 . . . . . . 35 H CO . 16721 1
379 . 1 1 44 44 HIS CA C 13 58.944 0.045 . 1 . . . . 35 H CA . 16721 1
380 . 1 1 44 44 HIS CB C 13 31.59 0.091 . 1 . . . . 35 H CB . 16721 1
381 . 1 1 44 44 HIS N N 15 120.978 0.058 . 1 . . . . 35 H N . 16721 1
382 . 1 1 45 45 GLN H H 1 8.715 0.001 . 1 . . . . 36 Q H . 16721 1
383 . 1 1 45 45 GLN HA H 1 3.675 0.008 . 1 . . . . 36 Q HA . 16721 1
384 . 1 1 45 45 GLN HB2 H 1 2.396 0.002 . 2 . . . . 36 Q HB2 . 16721 1
385 . 1 1 45 45 GLN HB3 H 1 2.222 0 . 2 . . . . 36 Q HB3 . 16721 1
386 . 1 1 45 45 GLN HE21 H 1 6.872 0.002 . 2 . . . . 36 Q HE21 . 16721 1
387 . 1 1 45 45 GLN HE22 H 1 6.415 0.002 . 2 . . . . 36 Q HE22 . 16721 1
388 . 1 1 45 45 GLN HG2 H 1 2.461 0.011 . 2 . . . . 36 Q HG2 . 16721 1
389 . 1 1 45 45 GLN HG3 H 1 2.27 0.009 . 2 . . . . 36 Q HG3 . 16721 1
390 . 1 1 45 45 GLN C C 13 174.57 0 . . . . . . 36 Q CO . 16721 1
391 . 1 1 45 45 GLN CA C 13 60.628 0.062 . 1 . . . . 36 Q CA . 16721 1
392 . 1 1 45 45 GLN CB C 13 30.889 0.016 . 1 . . . . 36 Q CB . 16721 1
393 . 1 1 45 45 GLN CG C 13 35.437 0 . 1 . . . . 36 Q CG . 16721 1
394 . 1 1 45 45 GLN N N 15 121.596 0.061 . 1 . . . . 36 Q N . 16721 1
395 . 1 1 45 45 GLN NE2 N 15 107.095 0.026 . 1 . . . . 36 Q NE2 . 16721 1
396 . 1 1 46 46 GLU H H 1 9.044 0.002 . 1 . . . . 37 E H . 16721 1
397 . 1 1 46 46 GLU HA H 1 4.08 0.004 . 1 . . . . 37 E HA . 16721 1
398 . 1 1 46 46 GLU HB2 H 1 1.986 0.015 . 2 . . . . 37 E HB2 . 16721 1
399 . 1 1 46 46 GLU HB3 H 1 1.847 0.005 . 2 . . . . 37 E HB3 . 16721 1
400 . 1 1 46 46 GLU HG2 H 1 2.127 0 . 2 . . . . 37 E QG . 16721 1
401 . 1 1 46 46 GLU HG3 H 1 2.127 0 . 2 . . . . 37 E QG . 16721 1
402 . 1 1 46 46 GLU C C 13 174.315 0 . . . . . . 37 E CO . 16721 1
403 . 1 1 46 46 GLU CA C 13 58.902 0.063 . 1 . . . . 37 E CA . 16721 1
404 . 1 1 46 46 GLU CB C 13 29.52 0.112 . 1 . . . . 37 E CB . 16721 1
405 . 1 1 46 46 GLU CG C 13 36.449 0 . 1 . . . . 37 E CG . 16721 1
406 . 1 1 46 46 GLU N N 15 116.796 0.033 . 1 . . . . 37 E N . 16721 1
407 . 1 1 47 47 CYS H H 1 6.644 0.002 . 1 . . . . 38 C H . 16721 1
408 . 1 1 47 47 CYS HA H 1 4.102 0.007 . 1 . . . . 38 C HA . 16721 1
409 . 1 1 47 47 CYS HB2 H 1 3.062 0.008 . 2 . . . . 38 C HB2 . 16721 1
410 . 1 1 47 47 CYS HB3 H 1 2.866 0.009 . 2 . . . . 38 C HB3 . 16721 1
411 . 1 1 47 47 CYS C C 13 177.968 0 . . . . . . 38 C CO . 16721 1
412 . 1 1 47 47 CYS CA C 13 63.045 0.047 . 1 . . . . 38 C CA . 16721 1
413 . 1 1 47 47 CYS CB C 13 29.835 0.092 . 1 . . . . 38 C CB . 16721 1
414 . 1 1 47 47 CYS N N 15 116.192 0.04 . 1 . . . . 38 C N . 16721 1
415 . 1 1 48 48 TYR H H 1 7.869 0.002 . 1 . . . . 39 Y H . 16721 1
416 . 1 1 48 48 TYR HA H 1 4.463 0.003 . 1 . . . . 39 Y HA . 16721 1
417 . 1 1 48 48 TYR HB2 H 1 2.734 0.005 . 2 . . . . 39 Y HB2 . 16721 1
418 . 1 1 48 48 TYR HB3 H 1 2.661 0.007 . 2 . . . . 39 Y HB3 . 16721 1
419 . 1 1 48 48 TYR HD1 H 1 7.104 0.004 . 3 . . . . 39 Y HD1 . 16721 1
420 . 1 1 48 48 TYR C C 13 178.206 0 . . . . . . 39 Y CO . 16721 1
421 . 1 1 48 48 TYR CA C 13 58.111 0.061 . 1 . . . . 39 Y CA . 16721 1
422 . 1 1 48 48 TYR CB C 13 41.385 0.033 . 1 . . . . 39 Y CB . 16721 1
423 . 1 1 48 48 TYR N N 15 117.582 0.019 . 1 . . . . 39 Y N . 16721 1
424 . 1 1 49 49 GLY H H 1 7.774 0.002 . 1 . . . . 40 G H . 16721 1
425 . 1 1 49 49 GLY HA2 H 1 3.989 0.012 . 2 . . . . 40 G HA2 . 16721 1
426 . 1 1 49 49 GLY HA3 H 1 3.835 0.003 . 2 . . . . 40 G HA3 . 16721 1
427 . 1 1 49 49 GLY C C 13 179.421 0 . . . . . . 40 G CO . 16721 1
428 . 1 1 49 49 GLY CA C 13 46.62 0.028 . 1 . . . . 40 G CA . 16721 1
429 . 1 1 49 49 GLY N N 15 107.131 0.211 . 1 . . . . 40 G N . 16721 1
430 . 1 1 50 50 VAL H H 1 8.165 0.002 . 1 . . . . 41 V H . 16721 1
431 . 1 1 50 50 VAL HA H 1 4.472 0.002 . 1 . . . . 41 V HA . 16721 1
432 . 1 1 50 50 VAL HB H 1 1.865 0.003 . 1 . . . . 41 V HB . 16721 1
433 . 1 1 50 50 VAL HG11 H 1 1.026 0.005 . . . . . . 41 V QG1 . 16721 1
434 . 1 1 50 50 VAL HG12 H 1 1.026 0.005 . . . . . . 41 V QG1 . 16721 1
435 . 1 1 50 50 VAL HG13 H 1 1.026 0.005 . . . . . . 41 V QG1 . 16721 1
436 . 1 1 50 50 VAL HG21 H 1 0.735 0.003 . . . . . . 41 V QG2 . 16721 1
437 . 1 1 50 50 VAL HG22 H 1 0.735 0.003 . . . . . . 41 V QG2 . 16721 1
438 . 1 1 50 50 VAL HG23 H 1 0.735 0.003 . . . . . . 41 V QG2 . 16721 1
439 . 1 1 50 50 VAL CA C 13 59.512 0 . 1 . . . . 41 V CA . 16721 1
440 . 1 1 50 50 VAL CB C 13 32.752 0 . 1 . . . . 41 V CB . 16721 1
441 . 1 1 50 50 VAL N N 15 121.86 0.074 . 1 . . . . 41 V N . 16721 1
442 . 1 1 51 51 PRO HA H 1 4.295 0.003 . 1 . . . . 42 P HA . 16721 1
443 . 1 1 51 51 PRO HB2 H 1 2.077 0.007 . 2 . . . . 42 P HB2 . 16721 1
444 . 1 1 51 51 PRO HB3 H 1 1.749 0 . 2 . . . . 42 P HB3 . 16721 1
445 . 1 1 51 51 PRO HD2 H 1 3.843 0.003 . 2 . . . . 42 P HD2 . 16721 1
446 . 1 1 51 51 PRO HD3 H 1 3.642 0.009 . 2 . . . . 42 P HD3 . 16721 1
447 . 1 1 51 51 PRO HG2 H 1 1.963 0.005 . 2 . . . . 42 P QG . 16721 1
448 . 1 1 51 51 PRO HG3 H 1 1.963 0.005 . 2 . . . . 42 P QG . 16721 1
449 . 1 1 51 51 PRO C C 13 177.94 0 . . . . . . 42 P CO . 16721 1
450 . 1 1 51 51 PRO CA C 13 64.216 0.12 . 1 . . . . 42 P CA . 16721 1
451 . 1 1 51 51 PRO CB C 13 31.66 0.125 . 1 . . . . 42 P CB . 16721 1
452 . 1 1 51 51 PRO CD C 13 50.878 0 . 1 . . . . 42 P CD . 16721 1
453 . 1 1 51 51 PRO CG C 13 27.084 0 . 1 . . . . 42 P CG . 16721 1
454 . 1 1 52 52 TYR H H 1 7.123 0.002 . 1 . . . . 43 Y H . 16721 1
455 . 1 1 52 52 TYR HA H 1 4.705 0.003 . 1 . . . . 43 Y HA . 16721 1
456 . 1 1 52 52 TYR HB2 H 1 2.947 0.004 . 2 . . . . 43 Y HB2 . 16721 1
457 . 1 1 52 52 TYR HB3 H 1 2.782 0.008 . 2 . . . . 43 Y HB3 . 16721 1
458 . 1 1 52 52 TYR HD1 H 1 6.415 0.001 . 3 . . . . 43 Y HD1 . 16721 1
459 . 1 1 52 52 TYR HD2 H 1 6.918 0.006 . 3 . . . . 43 Y HD2 . 16721 1
460 . 1 1 52 52 TYR C C 13 180.013 0 . . . . . . 43 Y CO . 16721 1
461 . 1 1 52 52 TYR CA C 13 55.304 0.08 . 1 . . . . 43 Y CA . 16721 1
462 . 1 1 52 52 TYR CB C 13 39.856 0.046 . 1 . . . . 43 Y CB . 16721 1
463 . 1 1 52 52 TYR N N 15 115.429 0.065 . 1 . . . . 43 Y N . 16721 1
464 . 1 1 53 53 ILE H H 1 8.617 0.005 . 1 . . . . 44 I H . 16721 1
465 . 1 1 53 53 ILE HA H 1 4.033 0.003 . 1 . . . . 44 I HA . 16721 1
466 . 1 1 53 53 ILE HB H 1 1.716 0.004 . 1 . . . . 44 I HB . 16721 1
467 . 1 1 53 53 ILE HG12 H 1 1.455 0.002 . . . . . . 44 I QG1 . 16721 1
468 . 1 1 53 53 ILE HG13 H 1 1.455 0.002 . . . . . . 44 I QG1 . 16721 1
469 . 1 1 53 53 ILE HG21 H 1 0.741 0 . . . . . . 44 I QG2 . 16721 1
470 . 1 1 53 53 ILE HG22 H 1 0.741 0 . . . . . . 44 I QG2 . 16721 1
471 . 1 1 53 53 ILE HG23 H 1 0.741 0 . . . . . . 44 I QG2 . 16721 1
472 . 1 1 53 53 ILE CA C 13 58.546 0 . 1 . . . . 44 I CA . 16721 1
473 . 1 1 53 53 ILE CB C 13 37.974 0 . 1 . . . . 44 I CB . 16721 1
474 . 1 1 53 53 ILE N N 15 124.308 0.12 . 1 . . . . 44 I N . 16721 1
475 . 1 1 54 54 PRO HA H 1 4.483 0.004 . 1 . . . . 45 P HA . 16721 1
476 . 1 1 54 54 PRO HB2 H 1 2.406 0.004 . 2 . . . . 45 P HB2 . 16721 1
477 . 1 1 54 54 PRO HB3 H 1 2.015 0.006 . 2 . . . . 45 P HB3 . 16721 1
478 . 1 1 54 54 PRO HD2 H 1 3.857 0.011 . 2 . . . . 45 P HD2 . 16721 1
479 . 1 1 54 54 PRO HD3 H 1 3.498 0.008 . 2 . . . . 45 P HD3 . 16721 1
480 . 1 1 54 54 PRO C C 13 177.197 0 . . . . . . 45 P CO . 16721 1
481 . 1 1 54 54 PRO CA C 13 62.636 0.078 . 1 . . . . 45 P CA . 16721 1
482 . 1 1 54 54 PRO CB C 13 32.271 0.073 . 1 . . . . 45 P CB . 16721 1
483 . 1 1 54 54 PRO CD C 13 50.885 0 . 1 . . . . 45 P CD . 16721 1
484 . 1 1 54 54 PRO CG C 13 27.589 0 . 1 . . . . 45 P CG . 16721 1
485 . 1 1 55 55 GLU H H 1 8.645 0.003 . 1 . . . . 46 E H . 16721 1
486 . 1 1 55 55 GLU HA H 1 4.24 0.002 . 1 . . . . 46 E HA . 16721 1
487 . 1 1 55 55 GLU HB2 H 1 1.978 0.01 . 2 . . . . 46 E QB . 16721 1
488 . 1 1 55 55 GLU HB3 H 1 1.978 0.01 . 2 . . . . 46 E QB . 16721 1
489 . 1 1 55 55 GLU HG2 H 1 2.276 0.005 . 2 . . . . 46 E QG . 16721 1
490 . 1 1 55 55 GLU HG3 H 1 2.276 0.005 . 2 . . . . 46 E QG . 16721 1
491 . 1 1 55 55 GLU C C 13 176.559 0 . . . . . . 46 E CO . 16721 1
492 . 1 1 55 55 GLU CA C 13 56.916 0.079 . 1 . . . . 46 E CA . 16721 1
493 . 1 1 55 55 GLU CB C 13 30.017 0.125 . 1 . . . . 46 E CB . 16721 1
494 . 1 1 55 55 GLU CG C 13 36.332 0 . 1 . . . . 46 E CG . 16721 1
495 . 1 1 55 55 GLU N N 15 121.494 0.061 . 1 . . . . 46 E N . 16721 1
496 . 1 1 56 56 GLY H H 1 8.334 0.001 . 1 . . . . 47 G H . 16721 1
497 . 1 1 56 56 GLY HA2 H 1 3.918 0.003 . 2 . . . . 47 G QA . 16721 1
498 . 1 1 56 56 GLY HA3 H 1 3.918 0.003 . 2 . . . . 47 G QA . 16721 1
499 . 1 1 56 56 GLY C C 13 180.16 0 . . . . . . 47 G CO . 16721 1
500 . 1 1 56 56 GLY CA C 13 44.854 0.041 . 1 . . . . 47 G CA . 16721 1
501 . 1 1 56 56 GLY N N 15 110.652 0.146 . 1 . . . . 47 G N . 16721 1
502 . 1 1 57 57 GLN H H 1 8.384 0.002 . 1 . . . . 48 Q H . 16721 1
503 . 1 1 57 57 GLN HA H 1 4.271 0.003 . 1 . . . . 48 Q HA . 16721 1
504 . 1 1 57 57 GLN HB2 H 1 1.932 0.003 . 2 . . . . 48 Q QB . 16721 1
505 . 1 1 57 57 GLN HB3 H 1 1.932 0.003 . 2 . . . . 48 Q QB . 16721 1
506 . 1 1 57 57 GLN HE21 H 1 7.881 0.003 . 2 . . . . 48 Q HE21 . 16721 1
507 . 1 1 57 57 GLN HE22 H 1 6.842 0 . 2 . . . . 48 Q HE22 . 16721 1
508 . 1 1 57 57 GLN HG2 H 1 2.292 0.006 . 2 . . . . 48 Q HG2 . 16721 1
509 . 1 1 57 57 GLN HG3 H 1 2.2 0.005 . 2 . . . . 48 Q HG3 . 16721 1
510 . 1 1 57 57 GLN C C 13 178.423 0 . . . . . . 48 Q CO . 16721 1
511 . 1 1 57 57 GLN CA C 13 56.552 0.053 . 1 . . . . 48 Q CA . 16721 1
512 . 1 1 57 57 GLN CB C 13 30.109 0 . 1 . . . . 48 Q CB . 16721 1
513 . 1 1 57 57 GLN CG C 13 34.121 0 . 1 . . . . 48 Q CG . 16721 1
514 . 1 1 57 57 GLN N N 15 122.218 0.084 . 1 . . . . 48 Q N . 16721 1
515 . 1 1 57 57 GLN NE2 N 15 112.526 0.018 . . . . . . 48 Q NE . 16721 1
516 . 1 1 58 58 TRP H H 1 9.342 0.004 . 1 . . . . 49 W H . 16721 1
517 . 1 1 58 58 TRP HA H 1 4.474 0.004 . 1 . . . . 49 W HA . 16721 1
518 . 1 1 58 58 TRP HB2 H 1 3.254 0.004 . 2 . . . . 49 W HB2 . 16721 1
519 . 1 1 58 58 TRP HB3 H 1 2.989 0.003 . 2 . . . . 49 W HB3 . 16721 1
520 . 1 1 58 58 TRP HD1 H 1 7.196 0.01 . 1 . . . . 49 W HD1 . 16721 1
521 . 1 1 58 58 TRP HE1 H 1 9.884 0.001 . 1 . . . . 49 W HE1 . 16721 1
522 . 1 1 58 58 TRP HE3 H 1 7.068 0.006 . 1 . . . . 49 W HE3 . 16721 1
523 . 1 1 58 58 TRP HZ2 H 1 5.999 0.002 . 1 . . . . 49 W HZ2 . 16721 1
524 . 1 1 58 58 TRP C C 13 180.62 0 . . . . . . 49 W CO . 16721 1
525 . 1 1 58 58 TRP CA C 13 59.88 0.088 . 1 . . . . 49 W CA . 16721 1
526 . 1 1 58 58 TRP CB C 13 29.885 0.096 . 1 . . . . 49 W CB . 16721 1
527 . 1 1 58 58 TRP N N 15 127.533 0.216 . 1 . . . . 49 W N . 16721 1
528 . 1 1 58 58 TRP NE1 N 15 129.339 0.013 . 1 . . . . 49 W NE1 . 16721 1
529 . 1 1 59 59 LEU H H 1 6.584 0.003 . 1 . . . . 50 L H . 16721 1
530 . 1 1 59 59 LEU HA H 1 5.145 0.005 . 1 . . . . 50 L HA . 16721 1
531 . 1 1 59 59 LEU HB2 H 1 1.232 0.006 . 2 . . . . 50 L HB2 . 16721 1
532 . 1 1 59 59 LEU HB3 H 1 1.007 0.007 . 2 . . . . 50 L HB3 . 16721 1
533 . 1 1 59 59 LEU HD11 H 1 0.826 0.004 . . . . . . 50 L QD1 . 16721 1
534 . 1 1 59 59 LEU HD12 H 1 0.826 0.004 . . . . . . 50 L QD1 . 16721 1
535 . 1 1 59 59 LEU HD13 H 1 0.826 0.004 . . . . . . 50 L QD1 . 16721 1
536 . 1 1 59 59 LEU HD21 H 1 0.703 0.004 . . . . . . 50 L QD2 . 16721 1
537 . 1 1 59 59 LEU HD22 H 1 0.703 0.004 . . . . . . 50 L QD2 . 16721 1
538 . 1 1 59 59 LEU HD23 H 1 0.703 0.004 . . . . . . 50 L QD2 . 16721 1
539 . 1 1 59 59 LEU HG H 1 1.402 0.005 . 1 . . . . 50 L HG . 16721 1
540 . 1 1 59 59 LEU C C 13 178.521 0 . . . . . . 50 L CO . 16721 1
541 . 1 1 59 59 LEU CA C 13 52.074 0.045 . 1 . . . . 50 L CA . 16721 1
542 . 1 1 59 59 LEU CB C 13 45.902 0.042 . 1 . . . . 50 L CB . 16721 1
543 . 1 1 59 59 LEU CD1 C 13 25.433 0 . . . . . . 50 L CD# . 16721 1
544 . 1 1 59 59 LEU CD2 C 13 25.433 0 . . . . . . 50 L CD# . 16721 1
545 . 1 1 59 59 LEU CG C 13 27.757 0 . 1 . . . . 50 L CG . 16721 1
546 . 1 1 59 59 LEU N N 15 125.706 0.149 . 1 . . . . 50 L N . 16721 1
547 . 1 1 60 60 CYS H H 1 8.718 0.001 . 1 . . . . 51 C H . 16721 1
548 . 1 1 60 60 CYS HA H 1 3.85 0.004 . 1 . . . . 51 C HA . 16721 1
549 . 1 1 60 60 CYS HB2 H 1 3.344 0.008 . 2 . . . . 51 C HB2 . 16721 1
550 . 1 1 60 60 CYS HB3 H 1 2.3 0.006 . 2 . . . . 51 C HB3 . 16721 1
551 . 1 1 60 60 CYS C C 13 179.384 0 . . . . . . 51 C CO . 16721 1
552 . 1 1 60 60 CYS CA C 13 57.548 0.085 . 1 . . . . 51 C CA . 16721 1
553 . 1 1 60 60 CYS CB C 13 30.982 0.081 . 1 . . . . 51 C CB . 16721 1
554 . 1 1 60 60 CYS N N 15 122.13 0.124 . 1 . . . . 51 C N . 16721 1
555 . 1 1 61 61 ARG H H 1 8.394 0.003 . 1 . . . . 52 R H . 16721 1
556 . 1 1 61 61 ARG HA H 1 3.837 0.004 . 1 . . . . 52 R HA . 16721 1
557 . 1 1 61 61 ARG HB2 H 1 1.78 0.009 . 2 . . . . 52 R QB . 16721 1
558 . 1 1 61 61 ARG HB3 H 1 1.78 0.009 . 2 . . . . 52 R QB . 16721 1
559 . 1 1 61 61 ARG HD2 H 1 3.176 0 . 2 . . . . 52 R HD2 . 16721 1
560 . 1 1 61 61 ARG HD3 H 1 3.021 0.006 . 2 . . . . 52 R HD3 . 16721 1
561 . 1 1 61 61 ARG HG2 H 1 1.629 0 . 2 . . . . 52 R QG . 16721 1
562 . 1 1 61 61 ARG HG3 H 1 1.629 0 . 2 . . . . 52 R QG . 16721 1
563 . 1 1 61 61 ARG C C 13 174.407 0 . . . . . . 52 R CO . 16721 1
564 . 1 1 61 61 ARG CA C 13 60.062 0.097 . 1 . . . . 52 R CA . 16721 1
565 . 1 1 61 61 ARG CB C 13 30.59 0 . 1 . . . . 52 R CB . 16721 1
566 . 1 1 61 61 ARG CD C 13 43.557 0 . 1 . . . . 52 R CD . 16721 1
567 . 1 1 61 61 ARG CG C 13 29.736 0 . 1 . . . . 52 R CG . 16721 1
568 . 1 1 61 61 ARG N N 15 115.222 0.064 . 1 . . . . 52 R N . 16721 1
569 . 1 1 62 62 HIS H H 1 7.928 0.004 . 1 . . . . 53 H H . 16721 1
570 . 1 1 62 62 HIS HA H 1 4.338 0.005 . 1 . . . . 53 H HA . 16721 1
571 . 1 1 62 62 HIS HB2 H 1 3.255 0.009 . 2 . . . . 53 H QB . 16721 1
572 . 1 1 62 62 HIS HB3 H 1 3.255 0.009 . 2 . . . . 53 H QB . 16721 1
573 . 1 1 62 62 HIS C C 13 175.178 0 . . . . . . 53 H CO . 16721 1
574 . 1 1 62 62 HIS CA C 13 59.703 0.069 . 1 . . . . 53 H CA . 16721 1
575 . 1 1 62 62 HIS CB C 13 30.41 0.04 . 1 . . . . 53 H CB . 16721 1
576 . 1 1 62 62 HIS N N 15 119.016 0.037 . 1 . . . . 53 H N . 16721 1
577 . 1 1 63 63 CYS H H 1 8.728 0.002 . 1 . . . . 54 C H . 16721 1
578 . 1 1 63 63 CYS HA H 1 3.766 0.008 . 1 . . . . 54 C HA . 16721 1
579 . 1 1 63 63 CYS HB2 H 1 3.029 0.011 . 2 . . . . 54 C HB2 . 16721 1
580 . 1 1 63 63 CYS HB3 H 1 2.606 0.006 . 2 . . . . 54 C HB3 . 16721 1
581 . 1 1 63 63 CYS C C 13 175.291 0 . . . . . . 54 C CO . 16721 1
582 . 1 1 63 63 CYS CA C 13 64.964 0.139 . 1 . . . . 54 C CA . 16721 1
583 . 1 1 63 63 CYS CB C 13 29.163 0 . 1 . . . . 54 C CB . 16721 1
584 . 1 1 63 63 CYS N N 15 126.879 0.154 . 1 . . . . 54 C N . 16721 1
585 . 1 1 64 64 LEU H H 1 8.341 0.002 . 1 . . . . 55 L H . 16721 1
586 . 1 1 64 64 LEU HA H 1 3.828 0.004 . 1 . . . . 55 L HA . 16721 1
587 . 1 1 64 64 LEU HB2 H 1 1.54 0.015 . 2 . . . . 55 L HB2 . 16721 1
588 . 1 1 64 64 LEU HB3 H 1 1.44 0.011 . 2 . . . . 55 L HB3 . 16721 1
589 . 1 1 64 64 LEU HD11 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1
590 . 1 1 64 64 LEU HD12 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1
591 . 1 1 64 64 LEU HD13 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1
592 . 1 1 64 64 LEU HD21 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1
593 . 1 1 64 64 LEU HD22 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1
594 . 1 1 64 64 LEU HD23 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1
595 . 1 1 64 64 LEU HG H 1 1.472 0.01 . 1 . . . . 55 L HG . 16721 1
596 . 1 1 64 64 LEU C C 13 174.403 0 . . . . . . 55 L CO . 16721 1
597 . 1 1 64 64 LEU CA C 13 57.55 0.014 . 1 . . . . 55 L CA . 16721 1
598 . 1 1 64 64 LEU CB C 13 42.265 0.065 . 1 . . . . 55 L CB . 16721 1
599 . 1 1 64 64 LEU CD1 C 13 24.589 0 . . . . . . 55 L CD# . 16721 1
600 . 1 1 64 64 LEU CD2 C 13 24.589 0 . . . . . . 55 L CD# . 16721 1
601 . 1 1 64 64 LEU N N 15 119.989 0.048 . 1 . . . . 55 L N . 16721 1
602 . 1 1 65 65 GLN H H 1 7.426 0.002 . 1 . . . . 56 Q H . 16721 1
603 . 1 1 65 65 GLN HA H 1 4.09 0.001 . 1 . . . . 56 Q HA . 16721 1
604 . 1 1 65 65 GLN HB2 H 1 2.074 0.004 . 2 . . . . 56 Q QB . 16721 1
605 . 1 1 65 65 GLN HB3 H 1 2.074 0.004 . 2 . . . . 56 Q QB . 16721 1
606 . 1 1 65 65 GLN HE21 H 1 7.43 0.001 . 2 . . . . 56 Q HE21 . 16721 1
607 . 1 1 65 65 GLN HE22 H 1 6.834 0 . 2 . . . . 56 Q HE22 . 16721 1
608 . 1 1 65 65 GLN HG2 H 1 2.422 0.014 . 2 . . . . 56 Q QG . 16721 1
609 . 1 1 65 65 GLN HG3 H 1 2.422 0.014 . 2 . . . . 56 Q QG . 16721 1
610 . 1 1 65 65 GLN C C 13 176.168 0 . . . . . . 56 Q CO . 16721 1
611 . 1 1 65 65 GLN CA C 13 57.371 0.056 . 1 . . . . 56 Q CA . 16721 1
612 . 1 1 65 65 GLN CB C 13 28.424 0.113 . 1 . . . . 56 Q CB . 16721 1
613 . 1 1 65 65 GLN CG C 13 33.766 0 . 1 . . . . 56 Q CG . 16721 1
614 . 1 1 65 65 GLN N N 15 116.619 0.034 . 1 . . . . 56 Q N . 16721 1
615 . 1 1 65 65 GLN NE2 N 15 111.871 0.017 . . . . . . 56 Q NE . 16721 1
616 . 1 1 66 66 SER H H 1 7.725 0.001 . 1 . . . . 57 S H . 16721 1
617 . 1 1 66 66 SER HA H 1 4.223 0.004 . 1 . . . . 57 S HA . 16721 1
618 . 1 1 66 66 SER HB2 H 1 3.806 0.005 . 2 . . . . 57 S QB . 16721 1
619 . 1 1 66 66 SER HB3 H 1 3.806 0.005 . 2 . . . . 57 S QB . 16721 1
620 . 1 1 66 66 SER C C 13 178.596 0 . . . . . . 57 S CO . 16721 1
621 . 1 1 66 66 SER CA C 13 59.657 0.085 . 1 . . . . 57 S CA . 16721 1
622 . 1 1 66 66 SER CB C 13 63.523 0.055 . 1 . . . . 57 S CB . 16721 1
623 . 1 1 66 66 SER N N 15 114.368 0.075 . 1 . . . . 57 S N . 16721 1
624 . 1 1 67 67 ARG H H 1 7.69 0.003 . 1 . . . . 58 R H . 16721 1
625 . 1 1 67 67 ARG HA H 1 4.208 0.002 . 1 . . . . 58 R HA . 16721 1
626 . 1 1 67 67 ARG HB2 H 1 1.821 0.001 . 2 . . . . 58 R HB2 . 16721 1
627 . 1 1 67 67 ARG HB3 H 1 1.734 0 . 2 . . . . 58 R HB3 . 16721 1
628 . 1 1 67 67 ARG HD2 H 1 3.071 0.005 . 2 . . . . 58 R QD . 16721 1
629 . 1 1 67 67 ARG HD3 H 1 3.071 0.005 . 2 . . . . 58 R QD . 16721 1
630 . 1 1 67 67 ARG HG2 H 1 1.637 0.01 . 2 . . . . 58 R QG . 16721 1
631 . 1 1 67 67 ARG HG3 H 1 1.637 0.01 . 2 . . . . 58 R QG . 16721 1
632 . 1 1 67 67 ARG C C 13 177.654 0 . . . . . . 58 R CO . 16721 1
633 . 1 1 67 67 ARG CA C 13 56.353 0.02 . 1 . . . . 58 R CA . 16721 1
634 . 1 1 67 67 ARG CB C 13 30.601 0.092 . 1 . . . . 58 R CB . 16721 1
635 . 1 1 67 67 ARG CD C 13 43.546 0 . 1 . . . . 58 R CD . 16721 1
636 . 1 1 67 67 ARG CG C 13 26.672 0 . 1 . . . . 58 R CG . 16721 1
637 . 1 1 67 67 ARG N N 15 121.133 0.056 . 1 . . . . 58 R N . 16721 1
638 . 1 1 68 68 ALA H H 1 7.875 0.003 . 1 . . . . 59 A H . 16721 1
639 . 1 1 68 68 ALA HA H 1 4.221 0.004 . 1 . . . . 59 A HA . 16721 1
640 . 1 1 68 68 ALA HB1 H 1 1.323 0.004 . . . . . . 59 A QB . 16721 1
641 . 1 1 68 68 ALA HB2 H 1 1.323 0.004 . . . . . . 59 A QB . 16721 1
642 . 1 1 68 68 ALA HB3 H 1 1.323 0.004 . . . . . . 59 A QB . 16721 1
643 . 1 1 68 68 ALA C C 13 176.276 0 . . . . . . 59 A CO . 16721 1
644 . 1 1 68 68 ALA CA C 13 52.506 0.032 . 1 . . . . 59 A CA . 16721 1
645 . 1 1 68 68 ALA CB C 13 19.058 0.046 . 1 . . . . 59 A CB . 16721 1
646 . 1 1 68 68 ALA N N 15 123.9 0.108 . 1 . . . . 59 A N . 16721 1
647 . 1 1 69 69 ARG H H 1 8.112 0.002 . 1 . . . . 60 R H . 16721 1
648 . 1 1 69 69 ARG HA H 1 4.555 0.001 . 1 . . . . 60 R HA . 16721 1
649 . 1 1 69 69 ARG HB2 H 1 1.792 0 . 2 . . . . 60 R HB2 . 16721 1
650 . 1 1 69 69 ARG HB3 H 1 1.68 0.008 . 2 . . . . 60 R HB3 . 16721 1
651 . 1 1 69 69 ARG HD2 H 1 3.151 0.005 . 2 . . . . 60 R QD . 16721 1
652 . 1 1 69 69 ARG HD3 H 1 3.151 0.005 . 2 . . . . 60 R QD . 16721 1
653 . 1 1 69 69 ARG CA C 13 53.872 0 . 1 . . . . 60 R CA . 16721 1
654 . 1 1 69 69 ARG CB C 13 30.117 0 . 1 . . . . 60 R CB . 16721 1
655 . 1 1 69 69 ARG N N 15 121.46 0.101 . 1 . . . . 60 R N . 16721 1
656 . 1 1 70 70 PRO HA H 1 4.341 0.001 . 1 . . . . 61 P HA . 16721 1
657 . 1 1 70 70 PRO HB2 H 1 2.237 0.003 . 2 . . . . 61 P HB2 . 16721 1
658 . 1 1 70 70 PRO HB3 H 1 1.914 0.007 . 2 . . . . 61 P HB3 . 16721 1
659 . 1 1 70 70 PRO HD2 H 1 3.754 0.002 . 2 . . . . 61 P HD2 . 16721 1
660 . 1 1 70 70 PRO HD3 H 1 3.568 0.002 . 2 . . . . 61 P HD3 . 16721 1
661 . 1 1 70 70 PRO C C 13 177.81 0 . . . . . . 61 P CO . 16721 1
662 . 1 1 70 70 PRO CA C 13 63.303 0.031 . 1 . . . . 61 P CA . 16721 1
663 . 1 1 70 70 PRO CB C 13 31.99 0.129 . 1 . . . . 61 P CB . 16721 1
664 . 1 1 70 70 PRO CD C 13 50.663 0 . 1 . . . . 61 P CD . 16721 1
665 . 1 1 70 70 PRO CG C 13 27.572 0 . 1 . . . . 61 P CG . 16721 1
666 . 1 1 71 71 ALA H H 1 8.053 0.001 . 1 . . . . 62 A H . 16721 1
667 . 1 1 71 71 ALA HA H 1 4.031 0.004 . 1 . . . . 62 A HA . 16721 1
668 . 1 1 71 71 ALA HB1 H 1 1.28 0.002 . . . . . . 62 A QB . 16721 1
669 . 1 1 71 71 ALA HB2 H 1 1.28 0.002 . . . . . . 62 A QB . 16721 1
670 . 1 1 71 71 ALA HB3 H 1 1.28 0.002 . . . . . . 62 A QB . 16721 1
671 . 1 1 71 71 ALA CA C 13 53.881 0 . 1 . . . . 62 A CA . 16721 1
672 . 1 1 71 71 ALA CB C 13 19.866 0 . 1 . . . . 62 A CB . 16721 1
673 . 1 1 71 71 ALA N N 15 130.583 0.236 . 1 . . . . 62 A N . 16721 1
stop_
save_