data_52019
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52019
_Entry.Title
;
Backbone 1H, 13C, and 15N chemical shift assignments of the fold-switched state of KaiB-TV
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2023-07-08
_Entry.Accession_date 2023-07-08
_Entry.Last_release_date 2023-07-10
_Entry.Original_release_date 2023-07-10
_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 solution
_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 Hannah Wayment-Steele . . . . 52019
2 Adedolapo Ojoawo . M. . 0000-0003-3961-8935 52019
3 Renee Otten . . . . 52019
4 Julia Apitz . . . . 52019
5 Warintha Pitsawong . . . . 52019
6 Sergey Ovchinnikov . . . . 52019
7 Lucy Colwell . . . . 52019
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52019
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 127 52019
'15N chemical shifts' 75 52019
'1H chemical shifts' 75 52019
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 . . 2024-09-27 . original BMRB . 52019
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 52017 'KaiB RS 3m' 52019
BMRB 52018 'KaiB RS wt' 52019
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52019
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 37956700
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Predicting multiple conformations via sequence clustering and AlphaFold2
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Nature
_Citation.Journal_name_full .
_Citation.Journal_volume 625
_Citation.Journal_issue 7996
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1476-4687
_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 832
_Citation.Page_last 839
_Citation.Year 2024
_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 Hannah Wayment-Steele . . . . 52019 1
2 Adedolapo Ojoawo . M. . . 52019 1
3 Renee Otten . . . . 52019 1
4 Julia Apitz . . . . 52019 1
5 Warintra Pitsawong . . . . 52019 1
6 M. Homberger . . . . 52019 1
7 Sergey Ovchinnikov . . . . 52019 1
8 Lucy Colwell . . . . 52019 1
9 D. Kern . . . . 52019 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'Computational biology and bioinformatics' 52019 1
'NMR spectroscopy' 52019 1
'Protein folding' 52019 1
'Protein structure predictions' 52019 1
'Structural biology' 52019 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52019
_Assembly.ID 1
_Assembly.Name KaiB-TV-4
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass 10033
_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 KaiB-TV 1 $entity_1 . . yes native yes no . . . 52019 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52019
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_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
;
MYVFRLYVRGETHAAEVALK
NLHDLLSSALKVPYTLKVVD
VTKQPDLAEKDQVQATPTLV
RVYPQPVRRLVGQLDHRYRL
QHLLSP
;
_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 86
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all free'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 10033
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
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 yes NCBI WP_011056401.1 . '"elongated" KaiB' . . . . . . . . . . . . . . 52019 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'Unknown but could play a role in circadian clock regulation' 52019 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 . MET . 52019 1
2 . TYR . 52019 1
3 . VAL . 52019 1
4 . PHE . 52019 1
5 . ARG . 52019 1
6 . LEU . 52019 1
7 . TYR . 52019 1
8 . VAL . 52019 1
9 . ARG . 52019 1
10 . GLY . 52019 1
11 . GLU . 52019 1
12 . THR . 52019 1
13 . HIS . 52019 1
14 . ALA . 52019 1
15 . ALA . 52019 1
16 . GLU . 52019 1
17 . VAL . 52019 1
18 . ALA . 52019 1
19 . LEU . 52019 1
20 . LYS . 52019 1
21 . ASN . 52019 1
22 . LEU . 52019 1
23 . HIS . 52019 1
24 . ASP . 52019 1
25 . LEU . 52019 1
26 . LEU . 52019 1
27 . SER . 52019 1
28 . SER . 52019 1
29 . ALA . 52019 1
30 . LEU . 52019 1
31 . LYS . 52019 1
32 . VAL . 52019 1
33 . PRO . 52019 1
34 . TYR . 52019 1
35 . THR . 52019 1
36 . LEU . 52019 1
37 . LYS . 52019 1
38 . VAL . 52019 1
39 . VAL . 52019 1
40 . ASP . 52019 1
41 . VAL . 52019 1
42 . THR . 52019 1
43 . LYS . 52019 1
44 . GLN . 52019 1
45 . PRO . 52019 1
46 . ASP . 52019 1
47 . LEU . 52019 1
48 . ALA . 52019 1
49 . GLU . 52019 1
50 . LYS . 52019 1
51 . ASP . 52019 1
52 . GLN . 52019 1
53 . VAL . 52019 1
54 . GLN . 52019 1
55 . ALA . 52019 1
56 . THR . 52019 1
57 . PRO . 52019 1
58 . THR . 52019 1
59 . LEU . 52019 1
60 . VAL . 52019 1
61 . ARG . 52019 1
62 . VAL . 52019 1
63 . TYR . 52019 1
64 . PRO . 52019 1
65 . GLN . 52019 1
66 . PRO . 52019 1
67 . VAL . 52019 1
68 . ARG . 52019 1
69 . ARG . 52019 1
70 . LEU . 52019 1
71 . VAL . 52019 1
72 . GLY . 52019 1
73 . GLN . 52019 1
74 . LEU . 52019 1
75 . ASP . 52019 1
76 . HIS . 52019 1
77 . ARG . 52019 1
78 . TYR . 52019 1
79 . ARG . 52019 1
80 . LEU . 52019 1
81 . GLN . 52019 1
82 . HIS . 52019 1
83 . LEU . 52019 1
84 . LEU . 52019 1
85 . SER . 52019 1
86 . PRO . 52019 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 52019 1
. TYR 2 2 52019 1
. VAL 3 3 52019 1
. PHE 4 4 52019 1
. ARG 5 5 52019 1
. LEU 6 6 52019 1
. TYR 7 7 52019 1
. VAL 8 8 52019 1
. ARG 9 9 52019 1
. GLY 10 10 52019 1
. GLU 11 11 52019 1
. THR 12 12 52019 1
. HIS 13 13 52019 1
. ALA 14 14 52019 1
. ALA 15 15 52019 1
. GLU 16 16 52019 1
. VAL 17 17 52019 1
. ALA 18 18 52019 1
. LEU 19 19 52019 1
. LYS 20 20 52019 1
. ASN 21 21 52019 1
. LEU 22 22 52019 1
. HIS 23 23 52019 1
. ASP 24 24 52019 1
. LEU 25 25 52019 1
. LEU 26 26 52019 1
. SER 27 27 52019 1
. SER 28 28 52019 1
. ALA 29 29 52019 1
. LEU 30 30 52019 1
. LYS 31 31 52019 1
. VAL 32 32 52019 1
. PRO 33 33 52019 1
. TYR 34 34 52019 1
. THR 35 35 52019 1
. LEU 36 36 52019 1
. LYS 37 37 52019 1
. VAL 38 38 52019 1
. VAL 39 39 52019 1
. ASP 40 40 52019 1
. VAL 41 41 52019 1
. THR 42 42 52019 1
. LYS 43 43 52019 1
. GLN 44 44 52019 1
. PRO 45 45 52019 1
. ASP 46 46 52019 1
. LEU 47 47 52019 1
. ALA 48 48 52019 1
. GLU 49 49 52019 1
. LYS 50 50 52019 1
. ASP 51 51 52019 1
. GLN 52 52 52019 1
. VAL 53 53 52019 1
. GLN 54 54 52019 1
. ALA 55 55 52019 1
. THR 56 56 52019 1
. PRO 57 57 52019 1
. THR 58 58 52019 1
. LEU 59 59 52019 1
. VAL 60 60 52019 1
. ARG 61 61 52019 1
. VAL 62 62 52019 1
. TYR 63 63 52019 1
. PRO 64 64 52019 1
. GLN 65 65 52019 1
. PRO 66 66 52019 1
. VAL 67 67 52019 1
. ARG 68 68 52019 1
. ARG 69 69 52019 1
. LEU 70 70 52019 1
. VAL 71 71 52019 1
. GLY 72 72 52019 1
. GLN 73 73 52019 1
. LEU 74 74 52019 1
. ASP 75 75 52019 1
. HIS 76 76 52019 1
. ARG 77 77 52019 1
. TYR 78 78 52019 1
. ARG 79 79 52019 1
. LEU 80 80 52019 1
. GLN 81 81 52019 1
. HIS 82 82 52019 1
. LEU 83 83 52019 1
. LEU 84 84 52019 1
. SER 85 85 52019 1
. PRO 86 86 52019 1
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 52019
_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 $entity_1 . 146786 organism . 'Thermosynechococcus elongatus vestitus' 'Thermosynechococcus vestitus' . . Bacteria . Thermosynechococcus vestitus . . . . . . . . . . . KaiB-4 . 52019 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 52019
_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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pETM-41 . . . 52019 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52019
_Sample.ID 1
_Sample.Name '13C 15N KaiB-TV-4'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_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 KaiB-TV-4 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.1 . . mM . . . . 52019 1
2 MOPS 'natural abundance' . . . . . . 100 . . mM . . . . 52019 1
3 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52019 1
4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52019 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 52019
_Sample_condition_list.ID 1
_Sample_condition_list.Name KaiB-TV-4
_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' 50 . mM 52019 1
pH 6.5 . pH 52019 1
pressure 1 . atm 52019 1
temperature 308 . K 52019 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52019
_Software.ID 1
_Software.Type .
_Software.Name NMRPipe
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 52019 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 52019
_Software.ID 2
_Software.Type .
_Software.Name TOPSPIN
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 52019 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 52019
_Software.ID 3
_Software.Type .
_Software.Name SMILE
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 52019 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 52019
_Software.ID 4
_Software.Type .
_Software.Name PINE
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52019 4
stop_
save_
save_software_5
_Software.Sf_category software
_Software.Sf_framecode software_5
_Software.Entry_ID 52019
_Software.ID 5
_Software.Type .
_Software.Name POKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 52019 5
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 52019
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'Bruker Avance III HD 750-MHz'
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 52019
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name 'Avance NEO 800-MHz'
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 52019
_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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52019 1
2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 1
3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 1
4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 1
5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52019 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 52019
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name IUPAC
_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 na na . . . . ppm 0.0001 na direct 1 . . . . . 52019 1
H 1 water protons . . . . ppm 0.0001 internal direct 1 . . . . . 52019 1
N 15 na na . . . . ppm 0.0001 na direct 1 . . . . . 52019 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_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 52019
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'backbone assignment of KaiB-RS-3m'
_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 $chem_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
2 '3D CBCA(CO)NH' . . . 52019 1
3 '3D HNCO' . . . 52019 1
4 '3D HNCA' . . . 52019 1
5 '3D HNCACB' . . . 52019 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
3 $software_3 . . 52019 1
4 $software_4 . . 52019 1
5 $software_5 . . 52019 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 2 2 TYR H H 1 7.969 0 . . . . . . . 2 Y H . 52019 1
2 . 1 . 1 2 2 TYR N N 15 121.065 0 . . . . . . . 2 Y N . 52019 1
3 . 1 . 1 3 3 VAL H H 1 8.838 0 . . . . . . . 3 V H . 52019 1
4 . 1 . 1 3 3 VAL CA C 13 61.825 0 . . . . . . . 3 V CA . 52019 1
5 . 1 . 1 3 3 VAL CB C 13 34.742 0 . . . . . . . 3 V CB . 52019 1
6 . 1 . 1 3 3 VAL N N 15 121.451 0 . . . . . . . 3 V N . 52019 1
7 . 1 . 1 4 4 PHE CA C 13 55.737 0 . . . . . . . 4 F CA . 52019 1
8 . 1 . 1 4 4 PHE CB C 13 38.437 0 . . . . . . . 4 F CB . 52019 1
9 . 1 . 1 5 5 ARG CA C 13 55.294 0 . . . . . . . 5 R CA . 52019 1
10 . 1 . 1 5 5 ARG CB C 13 35.427 0 . . . . . . . 5 R CB . 52019 1
11 . 1 . 1 6 6 LEU H H 1 9.01 0 . . . . . . . 6 L H . 52019 1
12 . 1 . 1 6 6 LEU CA C 13 53.128 0 . . . . . . . 6 L CA . 52019 1
13 . 1 . 1 6 6 LEU CB C 13 44.668 0 . . . . . . . 6 L CB . 52019 1
14 . 1 . 1 6 6 LEU N N 15 126.21 0 . . . . . . . 6 L N . 52019 1
15 . 1 . 1 7 7 TYR H H 1 9.504 0 . . . . . . . 7 Y H . 52019 1
16 . 1 . 1 7 7 TYR CA C 13 57.614 0 . . . . . . . 7 Y CA . 52019 1
17 . 1 . 1 7 7 TYR CB C 13 40.218 0 . . . . . . . 7 Y CB . 52019 1
18 . 1 . 1 7 7 TYR N N 15 126.756 0 . . . . . . . 7 Y N . 52019 1
19 . 1 . 1 8 8 VAL H H 1 8.808 0 . . . . . . . 8 V H . 52019 1
20 . 1 . 1 8 8 VAL CA C 13 58.645 0 . . . . . . . 8 V CA . 52019 1
21 . 1 . 1 8 8 VAL CB C 13 36.097 0 . . . . . . . 8 V CB . 52019 1
22 . 1 . 1 8 8 VAL N N 15 114.155 0 . . . . . . . 8 V N . 52019 1
23 . 1 . 1 9 9 ARG H H 1 8.744 0 . . . . . . . 9 R H . 52019 1
24 . 1 . 1 9 9 ARG CA C 13 55.706 0 . . . . . . . 9 R CA . 52019 1
25 . 1 . 1 9 9 ARG CB C 13 31.066 0 . . . . . . . 9 R CB . 52019 1
26 . 1 . 1 9 9 ARG N N 15 122.151 0 . . . . . . . 9 R N . 52019 1
27 . 1 . 1 10 10 GLY H H 1 8.217 0 . . . . . . . 10 G H . 52019 1
28 . 1 . 1 10 10 GLY CA C 13 45.492 0 . . . . . . . 10 G CA . 52019 1
29 . 1 . 1 10 10 GLY N N 15 114.104 0 . . . . . . . 10 G N . 52019 1
30 . 1 . 1 11 11 GLU H H 1 8.425 0 . . . . . . . 11 E H . 52019 1
31 . 1 . 1 11 11 GLU CA C 13 56.475 0 . . . . . . . 11 E CA . 52019 1
32 . 1 . 1 11 11 GLU N N 15 119.686 0 . . . . . . . 11 E N . 52019 1
33 . 1 . 1 12 12 THR H H 1 7.685 0 . . . . . . . 12 T H . 52019 1
34 . 1 . 1 12 12 THR CA C 13 61.561 0 . . . . . . . 12 T CA . 52019 1
35 . 1 . 1 12 12 THR N N 15 112.841 0 . . . . . . . 12 T N . 52019 1
36 . 1 . 1 13 13 HIS H H 1 7.955 0 . . . . . . . 13 H H . 52019 1
37 . 1 . 1 13 13 HIS CA C 13 54.98 0 . . . . . . . 13 H CA . 52019 1
38 . 1 . 1 13 13 HIS N N 15 117.872 0 . . . . . . . 13 H N . 52019 1
39 . 1 . 1 14 14 ALA H H 1 8.288 0 . . . . . . . 14 A H . 52019 1
40 . 1 . 1 14 14 ALA CA C 13 53.712 0 . . . . . . . 14 A CA . 52019 1
41 . 1 . 1 14 14 ALA N N 15 121.447 0 . . . . . . . 14 A N . 52019 1
42 . 1 . 1 15 15 ALA H H 1 7.816 0 . . . . . . . 15 A H . 52019 1
43 . 1 . 1 15 15 ALA CA C 13 54.536 0 . . . . . . . 15 A CA . 52019 1
44 . 1 . 1 15 15 ALA CB C 13 18.59 0 . . . . . . . 15 A CB . 52019 1
45 . 1 . 1 15 15 ALA N N 15 121.137 0 . . . . . . . 15 A N . 52019 1
46 . 1 . 1 16 16 GLU H H 1 7.824 0 . . . . . . . 16 E H . 52019 1
47 . 1 . 1 16 16 GLU CA C 13 59.377 0 . . . . . . . 16 E CA . 52019 1
48 . 1 . 1 16 16 GLU CB C 13 29.62 0 . . . . . . . 16 E CB . 52019 1
49 . 1 . 1 16 16 GLU N N 15 118.548 0 . . . . . . . 16 E N . 52019 1
50 . 1 . 1 17 17 VAL H H 1 7.868 0 . . . . . . . 17 V H . 52019 1
51 . 1 . 1 17 17 VAL CA C 13 65.489 0 . . . . . . . 17 V CA . 52019 1
52 . 1 . 1 17 17 VAL CB C 13 32.133 0 . . . . . . . 17 V CB . 52019 1
53 . 1 . 1 17 17 VAL N N 15 119.716 0 . . . . . . . 17 V N . 52019 1
54 . 1 . 1 18 18 ALA H H 1 7.815 0 . . . . . . . 18 A H . 52019 1
55 . 1 . 1 18 18 ALA CA C 13 54.548 0 . . . . . . . 18 A CA . 52019 1
56 . 1 . 1 18 18 ALA CB C 13 17.936 0 . . . . . . . 18 A CB . 52019 1
57 . 1 . 1 18 18 ALA N N 15 122.679 0 . . . . . . . 18 A N . 52019 1
58 . 1 . 1 19 19 LEU H H 1 8.046 0 . . . . . . . 19 L H . 52019 1
59 . 1 . 1 19 19 LEU CA C 13 57.921 0 . . . . . . . 19 L CA . 52019 1
60 . 1 . 1 19 19 LEU CB C 13 42.132 0 . . . . . . . 19 L CB . 52019 1
61 . 1 . 1 19 19 LEU N N 15 118.992 0 . . . . . . . 19 L N . 52019 1
62 . 1 . 1 20 20 LYS H H 1 7.798 0 . . . . . . . 20 K H . 52019 1
63 . 1 . 1 20 20 LYS CA C 13 59.77 0 . . . . . . . 20 K CA . 52019 1
64 . 1 . 1 20 20 LYS N N 15 119.619 0 . . . . . . . 20 K N . 52019 1
65 . 1 . 1 21 21 ASN H H 1 8.152 0 . . . . . . . 21 N H . 52019 1
66 . 1 . 1 21 21 ASN CA C 13 55.924 0 . . . . . . . 21 N CA . 52019 1
67 . 1 . 1 21 21 ASN CB C 13 38.055 0 . . . . . . . 21 N CB . 52019 1
68 . 1 . 1 21 21 ASN N N 15 116.959 0 . . . . . . . 21 N N . 52019 1
69 . 1 . 1 22 22 LEU H H 1 8.194 0 . . . . . . . 22 L H . 52019 1
70 . 1 . 1 22 22 LEU CA C 13 55.885 0 . . . . . . . 22 L CA . 52019 1
71 . 1 . 1 22 22 LEU CB C 13 41.567 0 . . . . . . . 22 L CB . 52019 1
72 . 1 . 1 22 22 LEU N N 15 121.239 0 . . . . . . . 22 L N . 52019 1
73 . 1 . 1 23 23 HIS H H 1 8.487 0 . . . . . . . 23 H H . 52019 1
74 . 1 . 1 23 23 HIS CA C 13 54.946 0 . . . . . . . 23 H CA . 52019 1
75 . 1 . 1 23 23 HIS CB C 13 30.265 0 . . . . . . . 23 H CB . 52019 1
76 . 1 . 1 23 23 HIS N N 15 118.293 0 . . . . . . . 23 H N . 52019 1
77 . 1 . 1 24 24 ASP H H 1 8.148 0 . . . . . . . 24 D H . 52019 1
78 . 1 . 1 24 24 ASP CA C 13 57.761 0 . . . . . . . 24 D CA . 52019 1
79 . 1 . 1 24 24 ASP CB C 13 40.287 0 . . . . . . . 24 D CB . 52019 1
80 . 1 . 1 24 24 ASP N N 15 120.277 0 . . . . . . . 24 D N . 52019 1
81 . 1 . 1 25 25 LEU H H 1 7.772 0 . . . . . . . 25 L H . 52019 1
82 . 1 . 1 25 25 LEU CA C 13 56.966 0 . . . . . . . 25 L CA . 52019 1
83 . 1 . 1 25 25 LEU N N 15 118.72 0 . . . . . . . 25 L N . 52019 1
84 . 1 . 1 26 26 LEU H H 1 8.82 0 . . . . . . . 26 L H . 52019 1
85 . 1 . 1 26 26 LEU CA C 13 58.243 0 . . . . . . . 26 L CA . 52019 1
86 . 1 . 1 26 26 LEU CB C 13 40.63 0 . . . . . . . 26 L CB . 52019 1
87 . 1 . 1 26 26 LEU N N 15 119.605 0 . . . . . . . 26 L N . 52019 1
88 . 1 . 1 27 27 SER H H 1 8.388 0 . . . . . . . 27 S H . 52019 1
89 . 1 . 1 27 27 SER CA C 13 61.681 0 . . . . . . . 27 S CA . 52019 1
90 . 1 . 1 27 27 SER CB C 13 63.256 0 . . . . . . . 27 S CB . 52019 1
91 . 1 . 1 27 27 SER N N 15 112.135 0 . . . . . . . 27 S N . 52019 1
92 . 1 . 1 28 28 SER H H 1 7.396 0 . . . . . . . 28 S H . 52019 1
93 . 1 . 1 28 28 SER CA C 13 59.992 0 . . . . . . . 28 S CA . 52019 1
94 . 1 . 1 28 28 SER N N 15 113.967 0 . . . . . . . 28 S N . 52019 1
95 . 1 . 1 29 29 ALA H H 1 7.758 0 . . . . . . . 29 A H . 52019 1
96 . 1 . 1 29 29 ALA CA C 13 53.559 0 . . . . . . . 29 A CA . 52019 1
97 . 1 . 1 29 29 ALA CB C 13 20.607 0 . . . . . . . 29 A CB . 52019 1
98 . 1 . 1 29 29 ALA N N 15 122.446 0 . . . . . . . 29 A N . 52019 1
99 . 1 . 1 30 30 LEU H H 1 8.06 0 . . . . . . . 30 L H . 52019 1
100 . 1 . 1 30 30 LEU CA C 13 54.99 0 . . . . . . . 30 L CA . 52019 1
101 . 1 . 1 30 30 LEU CB C 13 42.358 0 . . . . . . . 30 L CB . 52019 1
102 . 1 . 1 30 30 LEU N N 15 117.442 0 . . . . . . . 30 L N . 52019 1
103 . 1 . 1 31 31 LYS H H 1 8.037 0 . . . . . . . 31 K H . 52019 1
104 . 1 . 1 31 31 LYS CA C 13 62.509 0 . . . . . . . 31 K CA . 52019 1
105 . 1 . 1 31 31 LYS N N 15 120.672 0 . . . . . . . 31 K N . 52019 1
106 . 1 . 1 32 32 VAL H H 1 8.144 0 . . . . . . . 32 V H . 52019 1
107 . 1 . 1 32 32 VAL N N 15 120.617 0 . . . . . . . 32 V N . 52019 1
108 . 1 . 1 34 34 TYR H H 1 7.785 0 . . . . . . . 34 Y H . 52019 1
109 . 1 . 1 34 34 TYR CA C 13 55.474 0 . . . . . . . 34 Y CA . 52019 1
110 . 1 . 1 34 34 TYR CB C 13 42.79 0 . . . . . . . 34 Y CB . 52019 1
111 . 1 . 1 34 34 TYR N N 15 115.02 0 . . . . . . . 34 Y N . 52019 1
112 . 1 . 1 35 35 THR H H 1 8.683 0 . . . . . . . 35 T H . 52019 1
113 . 1 . 1 35 35 THR CA C 13 60.731 0 . . . . . . . 35 T CA . 52019 1
114 . 1 . 1 35 35 THR CB C 13 71.453 0 . . . . . . . 35 T CB . 52019 1
115 . 1 . 1 35 35 THR N N 15 114.687 0 . . . . . . . 35 T N . 52019 1
116 . 1 . 1 36 36 LEU H H 1 8.899 0 . . . . . . . 36 L H . 52019 1
117 . 1 . 1 36 36 LEU CB C 13 45.334 0 . . . . . . . 36 L CB . 52019 1
118 . 1 . 1 36 36 LEU N N 15 128.387 0 . . . . . . . 36 L N . 52019 1
119 . 1 . 1 37 37 LYS H H 1 8.208 0 . . . . . . . 37 K H . 52019 1
120 . 1 . 1 37 37 LYS CA C 13 54.294 0 . . . . . . . 37 K CA . 52019 1
121 . 1 . 1 37 37 LYS CB C 13 35.154 0 . . . . . . . 37 K CB . 52019 1
122 . 1 . 1 37 37 LYS N N 15 127.587 0 . . . . . . . 37 K N . 52019 1
123 . 1 . 1 38 38 VAL H H 1 8.702 0 . . . . . . . 38 V H . 52019 1
124 . 1 . 1 38 38 VAL CA C 13 61.917 0 . . . . . . . 38 V CA . 52019 1
125 . 1 . 1 38 38 VAL CB C 13 32.508 0 . . . . . . . 38 V CB . 52019 1
126 . 1 . 1 38 38 VAL N N 15 126.384 0 . . . . . . . 38 V N . 52019 1
127 . 1 . 1 39 39 VAL H H 1 9.286 0 . . . . . . . 39 V H . 52019 1
128 . 1 . 1 39 39 VAL CA C 13 61.272 0 . . . . . . . 39 V CA . 52019 1
129 . 1 . 1 39 39 VAL CB C 13 34.055 0 . . . . . . . 39 V CB . 52019 1
130 . 1 . 1 39 39 VAL N N 15 130.522 0 . . . . . . . 39 V N . 52019 1
131 . 1 . 1 40 40 ASP H H 1 8.761 0 . . . . . . . 40 D H . 52019 1
132 . 1 . 1 40 40 ASP CA C 13 51.861 0 . . . . . . . 40 D CA . 52019 1
133 . 1 . 1 40 40 ASP CB C 13 41.249 0 . . . . . . . 40 D CB . 52019 1
134 . 1 . 1 40 40 ASP N N 15 126.965 0 . . . . . . . 40 D N . 52019 1
135 . 1 . 1 41 41 VAL H H 1 9.262 0 . . . . . . . 41 V H . 52019 1
136 . 1 . 1 41 41 VAL CA C 13 64.827 0 . . . . . . . 41 V CA . 52019 1
137 . 1 . 1 41 41 VAL N N 15 123.1 0 . . . . . . . 41 V N . 52019 1
138 . 1 . 1 42 42 THR H H 1 8.781 0 . . . . . . . 42 T H . 52019 1
139 . 1 . 1 42 42 THR CA C 13 64.036 0 . . . . . . . 42 T CA . 52019 1
140 . 1 . 1 42 42 THR CB C 13 68.819 0 . . . . . . . 42 T CB . 52019 1
141 . 1 . 1 42 42 THR N N 15 112.171 0 . . . . . . . 42 T N . 52019 1
142 . 1 . 1 43 43 LYS H H 1 7.359 0 . . . . . . . 43 K H . 52019 1
143 . 1 . 1 43 43 LYS CA C 13 56.726 0 . . . . . . . 43 K CA . 52019 1
144 . 1 . 1 43 43 LYS CB C 13 34.525 0 . . . . . . . 43 K CB . 52019 1
145 . 1 . 1 43 43 LYS N N 15 120.517 0 . . . . . . . 43 K N . 52019 1
146 . 1 . 1 44 44 GLN H H 1 7.85 0 . . . . . . . 44 Q H . 52019 1
147 . 1 . 1 44 44 GLN CA C 13 53.586 0 . . . . . . . 44 Q CA . 52019 1
148 . 1 . 1 44 44 GLN CB C 13 29.984 0 . . . . . . . 44 Q CB . 52019 1
149 . 1 . 1 44 44 GLN N N 15 115.844 0 . . . . . . . 44 Q N . 52019 1
150 . 1 . 1 45 45 PRO CA C 13 65.195 0 . . . . . . . 45 P CA . 52019 1
151 . 1 . 1 46 46 ASP H H 1 8.848 0 . . . . . . . 46 D H . 52019 1
152 . 1 . 1 46 46 ASP CA C 13 56.355 0 . . . . . . . 46 D CA . 52019 1
153 . 1 . 1 46 46 ASP CB C 13 39.333 0 . . . . . . . 46 D CB . 52019 1
154 . 1 . 1 46 46 ASP N N 15 118.009 0 . . . . . . . 46 D N . 52019 1
155 . 1 . 1 47 47 LEU H H 1 7.376 0 . . . . . . . 47 L H . 52019 1
156 . 1 . 1 47 47 LEU CA C 13 57.627 0 . . . . . . . 47 L CA . 52019 1
157 . 1 . 1 47 47 LEU N N 15 122.421 0 . . . . . . . 47 L N . 52019 1
158 . 1 . 1 48 48 ALA H H 1 7.203 0 . . . . . . . 48 A H . 52019 1
159 . 1 . 1 48 48 ALA CA C 13 54.838 0 . . . . . . . 48 A CA . 52019 1
160 . 1 . 1 48 48 ALA N N 15 119.131 0 . . . . . . . 48 A N . 52019 1
161 . 1 . 1 49 49 GLU H H 1 7.904 0 . . . . . . . 49 E H . 52019 1
162 . 1 . 1 49 49 GLU CB C 13 29.482 0 . . . . . . . 49 E CB . 52019 1
163 . 1 . 1 49 49 GLU N N 15 117.26 0 . . . . . . . 49 E N . 52019 1
164 . 1 . 1 50 50 LYS H H 1 7.779 0 . . . . . . . 50 K H . 52019 1
165 . 1 . 1 50 50 LYS CA C 13 59.339 0 . . . . . . . 50 K CA . 52019 1
166 . 1 . 1 50 50 LYS N N 15 121.538 0 . . . . . . . 50 K N . 52019 1
167 . 1 . 1 51 51 ASP H H 1 7.66 0 . . . . . . . 51 D H . 52019 1
168 . 1 . 1 51 51 ASP CA C 13 54.373 0 . . . . . . . 51 D CA . 52019 1
169 . 1 . 1 51 51 ASP CB C 13 40.498 0 . . . . . . . 51 D CB . 52019 1
170 . 1 . 1 51 51 ASP N N 15 117.082 0 . . . . . . . 51 D N . 52019 1
171 . 1 . 1 52 52 GLN H H 1 7.774 0 . . . . . . . 52 Q H . 52019 1
172 . 1 . 1 52 52 GLN CA C 13 56.496 0 . . . . . . . 52 Q CA . 52019 1
173 . 1 . 1 52 52 GLN CB C 13 26.006 0 . . . . . . . 52 Q CB . 52019 1
174 . 1 . 1 52 52 GLN N N 15 116.496 0 . . . . . . . 52 Q N . 52019 1
175 . 1 . 1 53 53 VAL H H 1 8.004 0 . . . . . . . 53 V H . 52019 1
176 . 1 . 1 53 53 VAL CA C 13 63.27 0 . . . . . . . 53 V CA . 52019 1
177 . 1 . 1 53 53 VAL CB C 13 31.742 0 . . . . . . . 53 V CB . 52019 1
178 . 1 . 1 53 53 VAL N N 15 119.927 0 . . . . . . . 53 V N . 52019 1
179 . 1 . 1 54 54 GLN H H 1 8.524 0 . . . . . . . 54 Q H . 52019 1
180 . 1 . 1 54 54 GLN CA C 13 55.778 0 . . . . . . . 54 Q CA . 52019 1
181 . 1 . 1 54 54 GLN CB C 13 30.695 0 . . . . . . . 54 Q CB . 52019 1
182 . 1 . 1 54 54 GLN N N 15 126.812 0 . . . . . . . 54 Q N . 52019 1
183 . 1 . 1 55 55 ALA H H 1 7.761 0 . . . . . . . 55 A H . 52019 1
184 . 1 . 1 55 55 ALA CA C 13 51.397 0 . . . . . . . 55 A CA . 52019 1
185 . 1 . 1 55 55 ALA CB C 13 21.535 0 . . . . . . . 55 A CB . 52019 1
186 . 1 . 1 55 55 ALA N N 15 122.337 0 . . . . . . . 55 A N . 52019 1
187 . 1 . 1 56 56 THR H H 1 8.243 0 . . . . . . . 56 T H . 52019 1
188 . 1 . 1 56 56 THR CA C 13 57.892 0 . . . . . . . 56 T CA . 52019 1
189 . 1 . 1 56 56 THR N N 15 108.882 0 . . . . . . . 56 T N . 52019 1
190 . 1 . 1 57 57 PRO CA C 13 62.267 0 . . . . . . . 57 P CA . 52019 1
191 . 1 . 1 58 58 THR H H 1 8.445 0 . . . . . . . 58 T H . 52019 1
192 . 1 . 1 58 58 THR CA C 13 62.802 0 . . . . . . . 58 T CA . 52019 1
193 . 1 . 1 58 58 THR CB C 13 73.147 0 . . . . . . . 58 T CB . 52019 1
194 . 1 . 1 58 58 THR N N 15 117.361 0 . . . . . . . 58 T N . 52019 1
195 . 1 . 1 59 59 LEU H H 1 9.335 0 . . . . . . . 59 L H . 52019 1
196 . 1 . 1 59 59 LEU CA C 13 53.434 0 . . . . . . . 59 L CA . 52019 1
197 . 1 . 1 59 59 LEU CB C 13 45.591 0 . . . . . . . 59 L CB . 52019 1
198 . 1 . 1 59 59 LEU N N 15 130.636 0 . . . . . . . 59 L N . 52019 1
199 . 1 . 1 60 60 VAL H H 1 9.779 0 . . . . . . . 60 V H . 52019 1
200 . 1 . 1 60 60 VAL CA C 13 61.025 0 . . . . . . . 60 V CA . 52019 1
201 . 1 . 1 60 60 VAL CB C 13 35.4 0 . . . . . . . 60 V CB . 52019 1
202 . 1 . 1 60 60 VAL N N 15 126.617 0 . . . . . . . 60 V N . 52019 1
203 . 1 . 1 61 61 ARG H H 1 9.467 0 . . . . . . . 61 R H . 52019 1
204 . 1 . 1 61 61 ARG CA C 13 55.794 0 . . . . . . . 61 R CA . 52019 1
205 . 1 . 1 61 61 ARG N N 15 128.096 0 . . . . . . . 61 R N . 52019 1
206 . 1 . 1 62 62 VAL H H 1 8.466 0 . . . . . . . 62 V H . 52019 1
207 . 1 . 1 62 62 VAL CA C 13 63.097 0 . . . . . . . 62 V CA . 52019 1
208 . 1 . 1 62 62 VAL CB C 13 32.731 0 . . . . . . . 62 V CB . 52019 1
209 . 1 . 1 62 62 VAL N N 15 125.046 0 . . . . . . . 62 V N . 52019 1
210 . 1 . 1 63 63 TYR H H 1 7.463 0 . . . . . . . 63 Y H . 52019 1
211 . 1 . 1 63 63 TYR CA C 13 56.147 0 . . . . . . . 63 Y CA . 52019 1
212 . 1 . 1 63 63 TYR N N 15 117.552 0 . . . . . . . 63 Y N . 52019 1
213 . 1 . 1 67 67 VAL H H 1 8.307 0 . . . . . . . 67 V H . 52019 1
214 . 1 . 1 67 67 VAL CA C 13 63.38 0 . . . . . . . 67 V CA . 52019 1
215 . 1 . 1 67 67 VAL CB C 13 31.915 0 . . . . . . . 67 V CB . 52019 1
216 . 1 . 1 67 67 VAL N N 15 121.59 0 . . . . . . . 67 V N . 52019 1
217 . 1 . 1 68 68 ARG H H 1 7.706 0 . . . . . . . 68 R H . 52019 1
218 . 1 . 1 68 68 ARG CA C 13 54.161 0 . . . . . . . 68 R CA . 52019 1
219 . 1 . 1 68 68 ARG CB C 13 36.009 0 . . . . . . . 68 R CB . 52019 1
220 . 1 . 1 68 68 ARG N N 15 125.027 0 . . . . . . . 68 R N . 52019 1
221 . 1 . 1 69 69 ARG H H 1 8.885 0 . . . . . . . 69 R H . 52019 1
222 . 1 . 1 69 69 ARG CA C 13 54.581 0 . . . . . . . 69 R CA . 52019 1
223 . 1 . 1 69 69 ARG CB C 13 34.16 0 . . . . . . . 69 R CB . 52019 1
224 . 1 . 1 69 69 ARG N N 15 119.36 0 . . . . . . . 69 R N . 52019 1
225 . 1 . 1 70 70 LEU H H 1 9.163 0 . . . . . . . 70 L H . 52019 1
226 . 1 . 1 70 70 LEU CB C 13 46.405 0 . . . . . . . 70 L CB . 52019 1
227 . 1 . 1 70 70 LEU N N 15 123.49 0 . . . . . . . 70 L N . 52019 1
228 . 1 . 1 71 71 VAL H H 1 8.7 0 . . . . . . . 71 V H . 52019 1
229 . 1 . 1 71 71 VAL CA C 13 61.726 0 . . . . . . . 71 V CA . 52019 1
230 . 1 . 1 71 71 VAL CB C 13 33.267 0 . . . . . . . 71 V CB . 52019 1
231 . 1 . 1 71 71 VAL N N 15 126.273 0 . . . . . . . 71 V N . 52019 1
232 . 1 . 1 72 72 GLY H H 1 8.495 0 . . . . . . . 72 G H . 52019 1
233 . 1 . 1 72 72 GLY CA C 13 45.06 0 . . . . . . . 72 G CA . 52019 1
234 . 1 . 1 72 72 GLY N N 15 114.401 0 . . . . . . . 72 G N . 52019 1
235 . 1 . 1 73 73 GLN H H 1 8.23 0 . . . . . . . 73 Q H . 52019 1
236 . 1 . 1 73 73 GLN CA C 13 56.218 0 . . . . . . . 73 Q CA . 52019 1
237 . 1 . 1 73 73 GLN CB C 13 28.456 0 . . . . . . . 73 Q CB . 52019 1
238 . 1 . 1 73 73 GLN N N 15 118.974 0 . . . . . . . 73 Q N . 52019 1
239 . 1 . 1 74 74 LEU H H 1 7.499 0 . . . . . . . 74 L H . 52019 1
240 . 1 . 1 74 74 LEU CA C 13 55.133 0 . . . . . . . 74 L CA . 52019 1
241 . 1 . 1 74 74 LEU CB C 13 41.453 0 . . . . . . . 74 L CB . 52019 1
242 . 1 . 1 74 74 LEU N N 15 116.538 0 . . . . . . . 74 L N . 52019 1
243 . 1 . 1 75 75 ASP H H 1 7.556 0 . . . . . . . 75 D H . 52019 1
244 . 1 . 1 75 75 ASP N N 15 117.325 0 . . . . . . . 75 D N . 52019 1
245 . 1 . 1 76 76 HIS H H 1 7.951 0 . . . . . . . 76 H H . 52019 1
246 . 1 . 1 76 76 HIS CA C 13 58.479 0 . . . . . . . 76 H CA . 52019 1
247 . 1 . 1 76 76 HIS N N 15 119.234 0 . . . . . . . 76 H N . 52019 1
248 . 1 . 1 77 77 ARG H H 1 8.145 0 . . . . . . . 77 R H . 52019 1
249 . 1 . 1 77 77 ARG CA C 13 54.311 0 . . . . . . . 77 R CA . 52019 1
250 . 1 . 1 77 77 ARG N N 15 120.861 0 . . . . . . . 77 R N . 52019 1
251 . 1 . 1 78 78 TYR H H 1 8.414 0 . . . . . . . 78 Y H . 52019 1
252 . 1 . 1 78 78 TYR CA C 13 59.983 0 . . . . . . . 78 Y CA . 52019 1
253 . 1 . 1 78 78 TYR CB C 13 37.701 0 . . . . . . . 78 Y CB . 52019 1
254 . 1 . 1 78 78 TYR N N 15 118.02 0 . . . . . . . 78 Y N . 52019 1
255 . 1 . 1 79 79 ARG H H 1 7.826 0 . . . . . . . 79 R H . 52019 1
256 . 1 . 1 79 79 ARG CA C 13 60.007 0 . . . . . . . 79 R CA . 52019 1
257 . 1 . 1 79 79 ARG N N 15 120.489 0 . . . . . . . 79 R N . 52019 1
258 . 1 . 1 80 80 LEU H H 1 8.185 0 . . . . . . . 80 L H . 52019 1
259 . 1 . 1 80 80 LEU CA C 13 54.642 0 . . . . . . . 80 L CA . 52019 1
260 . 1 . 1 80 80 LEU CB C 13 41.21 0 . . . . . . . 80 L CB . 52019 1
261 . 1 . 1 80 80 LEU N N 15 120.43 0 . . . . . . . 80 L N . 52019 1
262 . 1 . 1 81 81 GLN H H 1 8.111 0 . . . . . . . 81 Q H . 52019 1
263 . 1 . 1 81 81 GLN CA C 13 55.893 0 . . . . . . . 81 Q CA . 52019 1
264 . 1 . 1 81 81 GLN CB C 13 29.498 0 . . . . . . . 81 Q CB . 52019 1
265 . 1 . 1 81 81 GLN N N 15 119.975 0 . . . . . . . 81 Q N . 52019 1
266 . 1 . 1 82 82 HIS CB C 13 32.642 0 . . . . . . . 82 H CB . 52019 1
267 . 1 . 1 83 83 LEU H H 1 8.224 0 . . . . . . . 83 L H . 52019 1
268 . 1 . 1 83 83 LEU CA C 13 55.399 0 . . . . . . . 83 L CA . 52019 1
269 . 1 . 1 83 83 LEU CB C 13 41.67 0 . . . . . . . 83 L CB . 52019 1
270 . 1 . 1 83 83 LEU N N 15 122.624 0 . . . . . . . 83 L N . 52019 1
271 . 1 . 1 84 84 LEU H H 1 8.135 0 . . . . . . . 84 L H . 52019 1
272 . 1 . 1 84 84 LEU CA C 13 53.055 0 . . . . . . . 84 L CA . 52019 1
273 . 1 . 1 84 84 LEU N N 15 114.7 0 . . . . . . . 84 L N . 52019 1
274 . 1 . 1 85 85 SER H H 1 7.51 0 . . . . . . . 85 S H . 52019 1
275 . 1 . 1 85 85 SER CA C 13 56.123 0 . . . . . . . 85 S CA . 52019 1
276 . 1 . 1 85 85 SER CB C 13 64.581 0 . . . . . . . 85 S CB . 52019 1
277 . 1 . 1 85 85 SER N N 15 113.881 0 . . . . . . . 85 S N . 52019 1
stop_
save_