data_17649
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17649
_Entry.Title
;
Partial 13C, 15N chemical shift assignments of A53T alpha-synuclein fibrils
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2011-05-13
_Entry.Accession_date 2011-05-13
_Entry.Last_release_date 2011-05-13
_Entry.Original_release_date 2011-05-13
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLID-STATE
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Gemma Comellas . . . . 17649
2 Luisel Lemkau . R. . . 17649
3 Andrew Nieuwkoop . J. . . 17649
4 Kathryn Kloepper . D. . . 17649
5 Daniel Ladror . T. . . 17649
6 Reika Ebisu . . . . 17649
7 Wendy Woods . S. . . 17649
8 Andrew Lipton . S. . . 17649
9 Julia George . M. . . 17649
10 Chad Rienstra . M. . . 17649
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17649
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 44 17649
'15N chemical shifts' 14 17649
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
4 . . 2011-12-15 2011-05-13 update author 'update chemical shifts' 17649
3 . . 2011-09-15 2011-05-13 update author 'update entry authors' 17649
2 . . 2011-09-06 2011-05-13 update author 'update entry citation' 17649
1 . . 2011-07-07 2011-05-13 original author 'original release' 17649
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 16939 'WT alpha-synuclein fibrils' 17649
BMRB 17648 'A30P alpha-synuclein fibrils' 17649
BMRB 17654 'E46K alpha-synuclein fibrils' 17649
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 17649
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 21718702
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Structured Regions of -Synuclein Fibrils Include the Early-Onset Parkinson's Disease Mutation Sites.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full 'Journal of molecular biology'
_Citation.Journal_volume 411
_Citation.Journal_issue 4
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 881
_Citation.Page_last 895
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Gemma Comellas . . . . 17649 1
2 Luisel Lemkau . R. . . 17649 1
3 Andrew Nieuwkoop . J. . . 17649 1
4 Kathryn Kloepper . D. . . 17649 1
5 Daniel Ladror . T. . . 17649 1
6 Reika Ebisu . . . . 17649 1
7 Wendy Woods . S. . . 17649 1
8 Andrew Lipton . S. . . 17649 1
9 Julia George . M. . . 17649 1
10 Chad Rienstra . M. . . 17649 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17649
_Assembly.ID 1
_Assembly.Name 'A53T alpha-synuclein fibrils'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_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 'A53T alpha-synuclein' 1 $A53T_alpha-synuclein_fibrils A . yes unfolded no no . . . 17649 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_A53T_alpha-synuclein_fibrils
_Entity.Sf_category entity
_Entity.Sf_framecode A53T_alpha-synuclein_fibrils
_Entity.Entry_ID 17649
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name A53T_alpha-synuclein_fibrils
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
MDVFMKGKSKAKEGVVAAAE
KTKQGVAEAAGKTKEGVLYV
GSKTKEGVVHGVTTVAEKTK
EQVTNVGGAVVTGVTAVAQK
TVEGAGSIAAATGFVKKDQL
GKNEEGAPQEGILEDMPVDP
DNEAYEMPSEEGYQDYEPEA
;
_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 140
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . MET . 17649 1
2 . ASP . 17649 1
3 . VAL . 17649 1
4 . PHE . 17649 1
5 . MET . 17649 1
6 . LYS . 17649 1
7 . GLY . 17649 1
8 . LYS . 17649 1
9 . SER . 17649 1
10 . LYS . 17649 1
11 . ALA . 17649 1
12 . LYS . 17649 1
13 . GLU . 17649 1
14 . GLY . 17649 1
15 . VAL . 17649 1
16 . VAL . 17649 1
17 . ALA . 17649 1
18 . ALA . 17649 1
19 . ALA . 17649 1
20 . GLU . 17649 1
21 . LYS . 17649 1
22 . THR . 17649 1
23 . LYS . 17649 1
24 . GLN . 17649 1
25 . GLY . 17649 1
26 . VAL . 17649 1
27 . ALA . 17649 1
28 . GLU . 17649 1
29 . ALA . 17649 1
30 . ALA . 17649 1
31 . GLY . 17649 1
32 . LYS . 17649 1
33 . THR . 17649 1
34 . LYS . 17649 1
35 . GLU . 17649 1
36 . GLY . 17649 1
37 . VAL . 17649 1
38 . LEU . 17649 1
39 . TYR . 17649 1
40 . VAL . 17649 1
41 . GLY . 17649 1
42 . SER . 17649 1
43 . LYS . 17649 1
44 . THR . 17649 1
45 . LYS . 17649 1
46 . GLU . 17649 1
47 . GLY . 17649 1
48 . VAL . 17649 1
49 . VAL . 17649 1
50 . HIS . 17649 1
51 . GLY . 17649 1
52 . VAL . 17649 1
53 . THR . 17649 1
54 . THR . 17649 1
55 . VAL . 17649 1
56 . ALA . 17649 1
57 . GLU . 17649 1
58 . LYS . 17649 1
59 . THR . 17649 1
60 . LYS . 17649 1
61 . GLU . 17649 1
62 . GLN . 17649 1
63 . VAL . 17649 1
64 . THR . 17649 1
65 . ASN . 17649 1
66 . VAL . 17649 1
67 . GLY . 17649 1
68 . GLY . 17649 1
69 . ALA . 17649 1
70 . VAL . 17649 1
71 . VAL . 17649 1
72 . THR . 17649 1
73 . GLY . 17649 1
74 . VAL . 17649 1
75 . THR . 17649 1
76 . ALA . 17649 1
77 . VAL . 17649 1
78 . ALA . 17649 1
79 . GLN . 17649 1
80 . LYS . 17649 1
81 . THR . 17649 1
82 . VAL . 17649 1
83 . GLU . 17649 1
84 . GLY . 17649 1
85 . ALA . 17649 1
86 . GLY . 17649 1
87 . SER . 17649 1
88 . ILE . 17649 1
89 . ALA . 17649 1
90 . ALA . 17649 1
91 . ALA . 17649 1
92 . THR . 17649 1
93 . GLY . 17649 1
94 . PHE . 17649 1
95 . VAL . 17649 1
96 . LYS . 17649 1
97 . LYS . 17649 1
98 . ASP . 17649 1
99 . GLN . 17649 1
100 . LEU . 17649 1
101 . GLY . 17649 1
102 . LYS . 17649 1
103 . ASN . 17649 1
104 . GLU . 17649 1
105 . GLU . 17649 1
106 . GLY . 17649 1
107 . ALA . 17649 1
108 . PRO . 17649 1
109 . GLN . 17649 1
110 . GLU . 17649 1
111 . GLY . 17649 1
112 . ILE . 17649 1
113 . LEU . 17649 1
114 . GLU . 17649 1
115 . ASP . 17649 1
116 . MET . 17649 1
117 . PRO . 17649 1
118 . VAL . 17649 1
119 . ASP . 17649 1
120 . PRO . 17649 1
121 . ASP . 17649 1
122 . ASN . 17649 1
123 . GLU . 17649 1
124 . ALA . 17649 1
125 . TYR . 17649 1
126 . GLU . 17649 1
127 . MET . 17649 1
128 . PRO . 17649 1
129 . SER . 17649 1
130 . GLU . 17649 1
131 . GLU . 17649 1
132 . GLY . 17649 1
133 . TYR . 17649 1
134 . GLN . 17649 1
135 . ASP . 17649 1
136 . TYR . 17649 1
137 . GLU . 17649 1
138 . PRO . 17649 1
139 . GLU . 17649 1
140 . ALA . 17649 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 17649 1
. ASP 2 2 17649 1
. VAL 3 3 17649 1
. PHE 4 4 17649 1
. MET 5 5 17649 1
. LYS 6 6 17649 1
. GLY 7 7 17649 1
. LYS 8 8 17649 1
. SER 9 9 17649 1
. LYS 10 10 17649 1
. ALA 11 11 17649 1
. LYS 12 12 17649 1
. GLU 13 13 17649 1
. GLY 14 14 17649 1
. VAL 15 15 17649 1
. VAL 16 16 17649 1
. ALA 17 17 17649 1
. ALA 18 18 17649 1
. ALA 19 19 17649 1
. GLU 20 20 17649 1
. LYS 21 21 17649 1
. THR 22 22 17649 1
. LYS 23 23 17649 1
. GLN 24 24 17649 1
. GLY 25 25 17649 1
. VAL 26 26 17649 1
. ALA 27 27 17649 1
. GLU 28 28 17649 1
. ALA 29 29 17649 1
. ALA 30 30 17649 1
. GLY 31 31 17649 1
. LYS 32 32 17649 1
. THR 33 33 17649 1
. LYS 34 34 17649 1
. GLU 35 35 17649 1
. GLY 36 36 17649 1
. VAL 37 37 17649 1
. LEU 38 38 17649 1
. TYR 39 39 17649 1
. VAL 40 40 17649 1
. GLY 41 41 17649 1
. SER 42 42 17649 1
. LYS 43 43 17649 1
. THR 44 44 17649 1
. LYS 45 45 17649 1
. GLU 46 46 17649 1
. GLY 47 47 17649 1
. VAL 48 48 17649 1
. VAL 49 49 17649 1
. HIS 50 50 17649 1
. GLY 51 51 17649 1
. VAL 52 52 17649 1
. THR 53 53 17649 1
. THR 54 54 17649 1
. VAL 55 55 17649 1
. ALA 56 56 17649 1
. GLU 57 57 17649 1
. LYS 58 58 17649 1
. THR 59 59 17649 1
. LYS 60 60 17649 1
. GLU 61 61 17649 1
. GLN 62 62 17649 1
. VAL 63 63 17649 1
. THR 64 64 17649 1
. ASN 65 65 17649 1
. VAL 66 66 17649 1
. GLY 67 67 17649 1
. GLY 68 68 17649 1
. ALA 69 69 17649 1
. VAL 70 70 17649 1
. VAL 71 71 17649 1
. THR 72 72 17649 1
. GLY 73 73 17649 1
. VAL 74 74 17649 1
. THR 75 75 17649 1
. ALA 76 76 17649 1
. VAL 77 77 17649 1
. ALA 78 78 17649 1
. GLN 79 79 17649 1
. LYS 80 80 17649 1
. THR 81 81 17649 1
. VAL 82 82 17649 1
. GLU 83 83 17649 1
. GLY 84 84 17649 1
. ALA 85 85 17649 1
. GLY 86 86 17649 1
. SER 87 87 17649 1
. ILE 88 88 17649 1
. ALA 89 89 17649 1
. ALA 90 90 17649 1
. ALA 91 91 17649 1
. THR 92 92 17649 1
. GLY 93 93 17649 1
. PHE 94 94 17649 1
. VAL 95 95 17649 1
. LYS 96 96 17649 1
. LYS 97 97 17649 1
. ASP 98 98 17649 1
. GLN 99 99 17649 1
. LEU 100 100 17649 1
. GLY 101 101 17649 1
. LYS 102 102 17649 1
. ASN 103 103 17649 1
. GLU 104 104 17649 1
. GLU 105 105 17649 1
. GLY 106 106 17649 1
. ALA 107 107 17649 1
. PRO 108 108 17649 1
. GLN 109 109 17649 1
. GLU 110 110 17649 1
. GLY 111 111 17649 1
. ILE 112 112 17649 1
. LEU 113 113 17649 1
. GLU 114 114 17649 1
. ASP 115 115 17649 1
. MET 116 116 17649 1
. PRO 117 117 17649 1
. VAL 118 118 17649 1
. ASP 119 119 17649 1
. PRO 120 120 17649 1
. ASP 121 121 17649 1
. ASN 122 122 17649 1
. GLU 123 123 17649 1
. ALA 124 124 17649 1
. TYR 125 125 17649 1
. GLU 126 126 17649 1
. MET 127 127 17649 1
. PRO 128 128 17649 1
. SER 129 129 17649 1
. GLU 130 130 17649 1
. GLU 131 131 17649 1
. GLY 132 132 17649 1
. TYR 133 133 17649 1
. GLN 134 134 17649 1
. ASP 135 135 17649 1
. TYR 136 136 17649 1
. GLU 137 137 17649 1
. PRO 138 138 17649 1
. GLU 139 139 17649 1
. ALA 140 140 17649 1
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 17649
_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.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.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $A53T_alpha-synuclein_fibrils . 562 plasmid . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 17649 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 17649
_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_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.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $A53T_alpha-synuclein_fibrils . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'BL21 DE3 peT28' . . . 17649 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 17649
_Sample.ID 1
_Sample.Name .
_Sample.Type solid
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '36% water by mass'
_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 'A53T alpha-synuclein fibrils' '[U-13C; U-15N]' . . 1 $A53T_alpha-synuclein_fibrils . . . . . mM . . . . 17649 1
2 H2O 'natural abundance' . . . . . . 36 . . % . . . . 17649 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 17649
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_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' 0.05 . M 17649 1
pH 7.5 . pH 17649 1
pressure 1 . atm 17649 1
temperature 283 . K 17649 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 17649
_Software.ID 1
_Software.Type .
_Software.Name NMRPipe
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17649 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 17649 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 17649
_Software.ID 2
_Software.Type .
_Software.Name SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 17649 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 17649 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 17649
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UnityPlus
_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 17649
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Varian UnityPlus . 600 . . . 17649 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 17649
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 'NCACX 50 ms DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 17649 1
2 'NCOCX 50 ms DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 17649 1
3 'CANcoCX 50 ms DARR' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 17649 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 17649
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 adamantane 'alkane carbons' . . . . ppm 40.48 external indirect 1.0 . . . . . 17649 1
N 15 adamantane 'alkane carbons' . . . . ppm 40.48 external indirect . . . . . . 17649 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 17649
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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 'NCACX 50 ms DARR' . . . 17649 1
2 'NCOCX 50 ms DARR' . . . 17649 1
3 'CANcoCX 50 ms DARR' . . . 17649 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 64 64 THR C C 13 172.923 0.148 . . . . . . . 64 THR C . 17649 1
2 . 1 . 1 64 64 THR CA C 13 62.514 0.049 . . . . . . . 64 THR CA . 17649 1
3 . 1 . 1 64 64 THR CB C 13 69.631 0.201 . . . . . . . 64 THR CB . 17649 1
4 . 1 . 1 64 64 THR CG2 C 13 21.719 0.033 . . . . . . . 64 THR CG2 . 17649 1
5 . 1 . 1 64 64 THR N N 15 126.817 0.242 . . . . . . . 64 THR N . 17649 1
6 . 1 . 1 65 65 ASN C C 13 172.882 0.16 . . . . . . . 65 ASN C . 17649 1
7 . 1 . 1 65 65 ASN CA C 13 51.619 0.155 . . . . . . . 65 ASN CA . 17649 1
8 . 1 . 1 65 65 ASN CB C 13 43.664 0.186 . . . . . . . 65 ASN CB . 17649 1
9 . 1 . 1 65 65 ASN CG C 13 174.904 0.109 . . . . . . . 65 ASN CG . 17649 1
10 . 1 . 1 65 65 ASN N N 15 125.540 0.176 . . . . . . . 65 ASN N . 17649 1
11 . 1 . 1 65 65 ASN ND2 N 15 113.390 0.138 . . . . . . . 65 ASN ND2 . 17649 1
12 . 1 . 1 66 66 VAL C C 13 178.007 0.202 . . . . . . . 66 VAL C . 17649 1
13 . 1 . 1 66 66 VAL CA C 13 60.897 0.13 . . . . . . . 66 VAL CA . 17649 1
14 . 1 . 1 66 66 VAL CB C 13 33.680 0.06 . . . . . . . 66 VAL CB . 17649 1
15 . 1 . 1 66 66 VAL CG1 C 13 21.611 0.097 . . . . . . . 66 VAL CG1 . 17649 1
16 . 1 . 1 66 66 VAL CG2 C 13 19.597 0.083 . . . . . . . 66 VAL CG2 . 17649 1
17 . 1 . 1 66 66 VAL N N 15 127.498 0.152 . . . . . . . 66 VAL N . 17649 1
18 . 1 . 1 67 67 GLY C C 13 172.609 0.087 . . . . . . . 67 GLY C . 17649 1
19 . 1 . 1 67 67 GLY CA C 13 46.922 0.138 . . . . . . . 67 GLY CA . 17649 1
20 . 1 . 1 67 67 GLY N N 15 111.609 0.251 . . . . . . . 67 GLY N . 17649 1
21 . 1 . 1 68 68 GLY C C 13 172.620 0.165 . . . . . . . 68 GLY C . 17649 1
22 . 1 . 1 68 68 GLY CA C 13 43.704 0.161 . . . . . . . 68 GLY CA . 17649 1
23 . 1 . 1 68 68 GLY N N 15 103.400 0.127 . . . . . . . 68 GLY N . 17649 1
24 . 1 . 1 69 69 ALA C C 13 175.625 0.039 . . . . . . . 69 ALA C . 17649 1
25 . 1 . 1 69 69 ALA CA C 13 50.611 0.103 . . . . . . . 69 ALA CA . 17649 1
26 . 1 . 1 69 69 ALA CB C 13 23.691 0.151 . . . . . . . 69 ALA CB . 17649 1
27 . 1 . 1 69 69 ALA N N 15 126.768 0.119 . . . . . . . 69 ALA N . 17649 1
28 . 1 . 1 75 75 THR C C 13 172.188 0.208 . . . . . . . 75 THR C . 17649 1
29 . 1 . 1 75 75 THR CA C 13 62.082 0.136 . . . . . . . 75 THR CA . 17649 1
30 . 1 . 1 75 75 THR CB C 13 70.557 0.196 . . . . . . . 75 THR CB . 17649 1
31 . 1 . 1 75 75 THR CG2 C 13 21.597 0.087 . . . . . . . 75 THR CG2 . 17649 1
32 . 1 . 1 75 75 THR N N 15 127.835 0.184 . . . . . . . 75 THR N . 17649 1
33 . 1 . 1 76 76 ALA C C 13 174.445 0.147 . . . . . . . 76 ALA C . 17649 1
34 . 1 . 1 76 76 ALA CA C 13 50.054 0.148 . . . . . . . 76 ALA CA . 17649 1
35 . 1 . 1 76 76 ALA CB C 13 21.517 0.085 . . . . . . . 76 ALA CB . 17649 1
36 . 1 . 1 76 76 ALA N N 15 130.574 0.17 . . . . . . . 76 ALA N . 17649 1
37 . 1 . 1 77 77 VAL C C 13 173.401 0.225 . . . . . . . 77 VAL C . 17649 1
38 . 1 . 1 77 77 VAL CA C 13 60.914 0.069 . . . . . . . 77 VAL CA . 17649 1
39 . 1 . 1 77 77 VAL CB C 13 36.098 0.073 . . . . . . . 77 VAL CB . 17649 1
40 . 1 . 1 77 77 VAL CG1 C 13 21.473 0 . . . . . . . 77 VAL CG1 . 17649 1
41 . 1 . 1 77 77 VAL CG2 C 13 20.609 0.166 . . . . . . . 77 VAL CG2 . 17649 1
42 . 1 . 1 77 77 VAL N N 15 124.102 0.18 . . . . . . . 77 VAL N . 17649 1
43 . 1 . 1 78 78 ALA C C 13 176.306 0.043 . . . . . . . 78 ALA C . 17649 1
44 . 1 . 1 78 78 ALA CA C 13 50.234 0.197 . . . . . . . 78 ALA CA . 17649 1
45 . 1 . 1 78 78 ALA CB C 13 24.943 0.101 . . . . . . . 78 ALA CB . 17649 1
46 . 1 . 1 78 78 ALA N N 15 130.383 0.166 . . . . . . . 78 ALA N . 17649 1
47 . 1 . 1 91 91 ALA C C 13 175.698 0.041 . . . . . . . 91 ALA C . 17649 1
48 . 1 . 1 91 91 ALA CA C 13 49.946 0.14 . . . . . . . 91 ALA CA . 17649 1
49 . 1 . 1 91 91 ALA CB C 13 23.317 0.062 . . . . . . . 91 ALA CB . 17649 1
50 . 1 . 1 91 91 ALA N N 15 127.608 0.115 . . . . . . . 91 ALA N . 17649 1
51 . 1 . 1 92 92 THR C C 13 174.822 0.101 . . . . . . . 92 THR C . 17649 1
52 . 1 . 1 92 92 THR CA C 13 61.324 0.101 . . . . . . . 92 THR CA . 17649 1
53 . 1 . 1 92 92 THR CB C 13 70.341 0.121 . . . . . . . 92 THR CB . 17649 1
54 . 1 . 1 92 92 THR CG2 C 13 22.006 0 . . . . . . . 92 THR CG2 . 17649 1
55 . 1 . 1 92 92 THR N N 15 125.662 0.112 . . . . . . . 92 THR N . 17649 1
56 . 1 . 1 93 93 GLY C C 13 170.237 0.129 . . . . . . . 93 GLY C . 17649 1
57 . 1 . 1 93 93 GLY CA C 13 47.835 0.195 . . . . . . . 93 GLY CA . 17649 1
58 . 1 . 1 93 93 GLY N N 15 115.136 0.064 . . . . . . . 93 GLY N . 17649 1
stop_
save_