data_25807
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 25807
_Entry.Title
;
Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2015-09-12
_Entry.Accession_date 2015-09-12
_Entry.Last_release_date 2015-10-12
_Entry.Original_release_date 2015-10-12
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.2.6
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details
;
The backbone structure of the B3 domain of protein G is obtained as a
single-conformation fit of an extensive set of backbone and Ca-Cb RDCs measured
under multiple alignment orientations. Sidechain chi1 angle distributions are
obtained from an ensemble fit to the experimental sidechain RDCs measured under
six alignment orientations. Fitted data included separate CB-HB2 and CB-HB3 RDCs
when available, as well as their sums (measured separately) as well as Cb-Cg
RDCs where available.
;
_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 Alexander Grishaev . . . . 25807
2 Fang Li . . . . 25807
3 Jinfa Ying . . . . 25807
4 Adriaan Bax . . . . 25807
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' . 25807
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
NMR . 25807
RDC . 25807
protein . 25807
'sidechain torsion angle distribution' . 25807
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 25807
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 183 25807
'15N chemical shifts' 55 25807
'1H chemical shifts' 272 25807
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
2 . . 2016-07-22 2015-09-12 update BMRB 'update entry citation' 25807
1 . . 2015-10-12 2015-09-12 original author 'original release' 25807
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2N7J 'BMRB Entry Tracking System' 25807
PDB 2OED 'Static model calculated from a subset of the currently used experimental restraints' 25807
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 25807
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 26523828
_Citation.Full_citation .
_Citation.Title
;
Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar Couplings
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Am. Chem. Soc.'
_Citation.Journal_name_full .
_Citation.Journal_volume 137
_Citation.Journal_issue 46
_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 14798
_Citation.Page_last 14811
_Citation.Year 2015
_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 Fang Li . . . . 25807 1
2 Alexander Grishaev . . . . 25807 1
3 Jinfa Ying . . . . 25807 1
4 Adriaan Bax . . . . 25807 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 25807
_Assembly.ID 1
_Assembly.Name 'B3 domain of protein G'
_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 entity 1 $entity A . yes native no no . . . 25807 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 25807
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name GB3
_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
;
MQYKLVINGKTLKGETTTKA
VDAETAEKAFKQYANDNGVD
GVWTYDDATKTFTVTE
;
_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 56
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 6214.909
_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 . 25807 1
2 . GLN . 25807 1
3 . TYR . 25807 1
4 . LYS . 25807 1
5 . LEU . 25807 1
6 . VAL . 25807 1
7 . ILE . 25807 1
8 . ASN . 25807 1
9 . GLY . 25807 1
10 . LYS . 25807 1
11 . THR . 25807 1
12 . LEU . 25807 1
13 . LYS . 25807 1
14 . GLY . 25807 1
15 . GLU . 25807 1
16 . THR . 25807 1
17 . THR . 25807 1
18 . THR . 25807 1
19 . LYS . 25807 1
20 . ALA . 25807 1
21 . VAL . 25807 1
22 . ASP . 25807 1
23 . ALA . 25807 1
24 . GLU . 25807 1
25 . THR . 25807 1
26 . ALA . 25807 1
27 . GLU . 25807 1
28 . LYS . 25807 1
29 . ALA . 25807 1
30 . PHE . 25807 1
31 . LYS . 25807 1
32 . GLN . 25807 1
33 . TYR . 25807 1
34 . ALA . 25807 1
35 . ASN . 25807 1
36 . ASP . 25807 1
37 . ASN . 25807 1
38 . GLY . 25807 1
39 . VAL . 25807 1
40 . ASP . 25807 1
41 . GLY . 25807 1
42 . VAL . 25807 1
43 . TRP . 25807 1
44 . THR . 25807 1
45 . TYR . 25807 1
46 . ASP . 25807 1
47 . ASP . 25807 1
48 . ALA . 25807 1
49 . THR . 25807 1
50 . LYS . 25807 1
51 . THR . 25807 1
52 . PHE . 25807 1
53 . THR . 25807 1
54 . VAL . 25807 1
55 . THR . 25807 1
56 . GLU . 25807 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 25807 1
. GLN 2 2 25807 1
. TYR 3 3 25807 1
. LYS 4 4 25807 1
. LEU 5 5 25807 1
. VAL 6 6 25807 1
. ILE 7 7 25807 1
. ASN 8 8 25807 1
. GLY 9 9 25807 1
. LYS 10 10 25807 1
. THR 11 11 25807 1
. LEU 12 12 25807 1
. LYS 13 13 25807 1
. GLY 14 14 25807 1
. GLU 15 15 25807 1
. THR 16 16 25807 1
. THR 17 17 25807 1
. THR 18 18 25807 1
. LYS 19 19 25807 1
. ALA 20 20 25807 1
. VAL 21 21 25807 1
. ASP 22 22 25807 1
. ALA 23 23 25807 1
. GLU 24 24 25807 1
. THR 25 25 25807 1
. ALA 26 26 25807 1
. GLU 27 27 25807 1
. LYS 28 28 25807 1
. ALA 29 29 25807 1
. PHE 30 30 25807 1
. LYS 31 31 25807 1
. GLN 32 32 25807 1
. TYR 33 33 25807 1
. ALA 34 34 25807 1
. ASN 35 35 25807 1
. ASP 36 36 25807 1
. ASN 37 37 25807 1
. GLY 38 38 25807 1
. VAL 39 39 25807 1
. ASP 40 40 25807 1
. GLY 41 41 25807 1
. VAL 42 42 25807 1
. TRP 43 43 25807 1
. THR 44 44 25807 1
. TYR 45 45 25807 1
. ASP 46 46 25807 1
. ASP 47 47 25807 1
. ALA 48 48 25807 1
. THR 49 49 25807 1
. LYS 50 50 25807 1
. THR 51 51 25807 1
. PHE 52 52 25807 1
. THR 53 53 25807 1
. VAL 54 54 25807 1
. THR 55 55 25807 1
. GLU 56 56 25807 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 25807
_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 . 1320 organism . "Streptococcus sp. 'group G'" firmicutes . . Bacteria . . . . . . . . . . . . . . . . 25807 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 25807
_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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . BL21-DE3 . . . 25807 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1_1
_Sample.Entry_ID 25807
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 'wild-type GB3' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.5 . . mM . . . . 25807 1
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 1
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 1
stop_
save_
save_sample_1_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1_2
_Sample.Entry_ID 25807
_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 'wild-type GB3' '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.5 . . mM . . . . 25807 2
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 2
stop_
save_
save_sample_1_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1_3
_Sample.Entry_ID 25807
_Sample.ID 3
_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 GB3-K19A/V42E/D47K '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 2.5 . . mM . . . . 25807 3
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 3
stop_
save_
save_sample_1_4
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1_4
_Sample.Entry_ID 25807
_Sample.ID 4
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 'wild-type GB3' '[U-13C; U-15N; U-2H]' . . 1 $entity . . 2.5 . . mM . . . . 25807 4
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 4
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 4
stop_
save_
save_sample_2_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2_1
_Sample.Entry_ID 25807
_Sample.ID 5
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 GB3-K4A/K19E/V42E-CHis6 '[U-13C; U-15N]' . . 1 $entity . . 0.9 . . mM . . . . 25807 5
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 5
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 5
stop_
save_
save_sample_2_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2_2
_Sample.Entry_ID 25807
_Sample.ID 6
_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 GB3-K4A/K19E/V42E-CHis6 '[U-13C; U-15N]' . . 1 $entity . . 0.9 . . mM . . . . 25807 6
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 6
stop_
save_
save_sample_2_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2_3
_Sample.Entry_ID 25807
_Sample.ID 7
_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 GB3-K4A/K19E/V42E-CHis6 '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 0.9 . . mM . . . . 25807 7
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 7
stop_
save_
save_sample_2_4
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2_4
_Sample.Entry_ID 25807
_Sample.ID 8
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 GB3-K4A/K19E/V42E-CHis6 '[U-13C; U-15N; U-2H]' . . 1 $entity . . 0.9 . . mM . . . . 25807 8
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 8
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 8
stop_
save_
save_sample_3_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3_1
_Sample.Entry_ID 25807
_Sample.ID 9
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 GB3-K19A/V42E/D47K '[U-13C; U-15N]' . . 1 $entity . . 1.3 . . mM . . . . 25807 9
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 9
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 9
stop_
save_
save_sample_3_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3_2
_Sample.Entry_ID 25807
_Sample.ID 10
_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 GB3-K19A/V42E/D47K '[U-13C; U-15N]' . . 1 $entity . . 1.3 . . mM . . . . 25807 10
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 10
stop_
save_
save_sample_3_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3_3
_Sample.Entry_ID 25807
_Sample.ID 11
_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 GB3-K19A/V42E/D47K '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 1.3 . . mM . . . . 25807 11
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 11
stop_
save_
save_sample_3_4
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3_4
_Sample.Entry_ID 25807
_Sample.ID 12
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 GB3-K19A/V42E/D47K '[U-13C; U-15N; U-2H]' . . 1 $entity . . 1.3 . . mM . . . . 25807 12
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 12
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 12
stop_
save_
save_sample_4_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_4_1
_Sample.Entry_ID 25807
_Sample.ID 13
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 GB3-K4A/K19E/V42E '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.0 . . mM . . . . 25807 13
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 13
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 13
stop_
save_
save_sample_4_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_4_2
_Sample.Entry_ID 25807
_Sample.ID 14
_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 GB3-K4A/K19E/V42E '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.0 . . mM . . . . 25807 14
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 14
stop_
save_
save_sample_4_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_4_3
_Sample.Entry_ID 25807
_Sample.ID 15
_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 GB3-K4A/K19E/V42E '[U-100% 13C; U-100% 15N; U-75% 2H]' . . 1 $entity . . 2.0 . . mM . . . . 25807 15
2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25807 15
stop_
save_
save_sample_4_4
_Sample.Sf_category sample
_Sample.Sf_framecode sample_4_4
_Sample.Entry_ID 25807
_Sample.ID 16
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 GB3-K4A/K19E/V42E '[U-13C; U-15N; U-2H]' . . 1 $entity . . 2.0 . . mM . . . . 25807 16
2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25807 16
3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25807 16
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 25807
_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' 0.05 . M 25807 1
pH 6.5 . pH 25807 1
pressure 1 . atm 25807 1
temperature 293 . K 25807 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 25807
_Software.ID 1
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25807 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 25807 1
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 25807
_Software.ID 2
_Software.Name SPARKY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 25807 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 25807 2
stop_
save_
save_X-PLOR_NIH
_Software.Sf_category software
_Software.Sf_framecode X-PLOR_NIH
_Software.Entry_ID 25807
_Software.ID 3
_Software.Name X-PLOR_NIH
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 25807 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 25807 3
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 25807
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 25807
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 900
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 25807
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker 'Avance III' . 600 . . . 25807 1
2 spectrometer_2 Bruker 'Avance III' . 900 . . . 25807 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 25807
_Experiment_list.ID 1
_Experiment_list.Details
;
The same set of experiments is also performed for mutant
samples 2, 3 and 4.
;
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 ARTSY no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1
2 ARTSY no . . . . . . . . . . 1 $sample_1_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1
3 ARTSY no . . . . . . . . . . 4 $sample_1_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1
4 ARTSY no . . . . . . . . . . 4 $sample_1_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1
5 CT-HN(COCA)CB no . . . . . . . . . . 1 $sample_1_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1
6 CT-HN(COCA)CB no . . . . . . . . . . 1 $sample_1_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1
7 '1H-13C HSQC' no . . . . . . . . . . 2 $sample_1_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1
8 '1H-13C HSQC' no . . . . . . . . . . 2 $sample_1_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1
9 '1H-13C CT-HSQC' no . . . . . . . . . . 2 $sample_1_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1
10 '1H-13C CT-HSQC' no . . . . . . . . . . 2 $sample_1_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1
11 'DEPT-filtered 1H-13C CT-HSQC' no . . . . . . . . . . 3 $sample_1_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1
12 'DEPT-filtered 1H-13C CT-HSQC' no . . . . . . . . . . 3 $sample_1_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25807 1
13 HN(CO)CA no . . . . . . . . . . 4 $sample_1_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 1
14 HN(CO)CA no . . . . . . . . . . 4 $sample_1_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25807 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 25807
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25807 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 25807
_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
5 CT-HN(COCA)CB . . . 25807 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 2 2 GLN CB C 13 30.60 0.02 . . . . . A 2 GLN CB . 25807 1
2 . 1 1 3 3 TYR CB C 13 43.59 0.02 . . . . . A 3 TYR CB . 25807 1
3 . 1 1 4 4 LYS CB C 13 36.18 0.02 . . . . . A 4 LYS CB . 25807 1
4 . 1 1 5 5 LEU CB C 13 42.52 0.02 . . . . . A 5 LEU CB . 25807 1
5 . 1 1 6 6 VAL CB C 13 32.84 0.02 . . . . . A 6 VAL CB . 25807 1
6 . 1 1 7 7 ILE CB C 13 39.25 0.02 . . . . . A 7 ILE CB . 25807 1
7 . 1 1 8 8 ASN CB C 13 37.79 0.02 . . . . . A 8 ASN CB . 25807 1
8 . 1 1 10 10 LYS CB C 13 32.62 0.02 . . . . . A 10 LYS CB . 25807 1
9 . 1 1 11 11 THR CB C 13 69.87 0.02 . . . . . A 11 THR CB . 25807 1
10 . 1 1 12 12 LEU CB C 13 43.37 0.02 . . . . . A 12 LEU CB . 25807 1
11 . 1 1 13 13 LYS CB C 13 34.74 0.02 . . . . . A 13 LYS CB . 25807 1
12 . 1 1 15 15 GLU CB C 13 34.00 0.02 . . . . . A 15 GLU CB . 25807 1
13 . 1 1 16 16 THR CB C 13 69.52 0.02 . . . . . A 16 THR CB . 25807 1
14 . 1 1 17 17 THR CB C 13 73.33 0.02 . . . . . A 17 THR CB . 25807 1
15 . 1 1 18 18 THR CB C 13 69.99 0.02 . . . . . A 18 THR CB . 25807 1
16 . 1 1 19 19 LYS CB C 13 33.69 0.02 . . . . . A 19 LYS CB . 25807 1
17 . 1 1 20 20 ALA CB C 13 23.79 0.02 . . . . . A 20 ALA CB . 25807 1
18 . 1 1 21 21 VAL CB C 13 32.04 0.02 . . . . . A 21 VAL CB . 25807 1
19 . 1 1 22 22 ASP CB C 13 42.38 0.02 . . . . . A 22 ASP CB . 25807 1
20 . 1 1 23 23 ALA CB C 13 17.61 0.02 . . . . . A 23 ALA CB . 25807 1
21 . 1 1 24 24 GLU CB C 13 29.05 0.02 . . . . . A 24 GLU CB . 25807 1
22 . 1 1 25 25 THR CB C 13 67.89 0.02 . . . . . A 25 THR CB . 25807 1
23 . 1 1 26 26 ALA CB C 13 17.55 0.02 . . . . . A 26 ALA CB . 25807 1
24 . 1 1 27 27 GLU CB C 13 29.18 0.02 . . . . . A 27 GLU CB . 25807 1
25 . 1 1 28 28 LYS CB C 13 32.41 0.02 . . . . . A 28 LYS CB . 25807 1
26 . 1 1 29 29 ALA CB C 13 17.40 0.02 . . . . . A 29 ALA CB . 25807 1
27 . 1 1 30 30 PHE CB C 13 37.63 0.02 . . . . . A 30 PHE CB . 25807 1
28 . 1 1 31 31 LYS CB C 13 31.57 0.02 . . . . . A 31 LYS CB . 25807 1
29 . 1 1 32 32 GLN CB C 13 28.25 0.02 . . . . . A 32 GLN CB . 25807 1
30 . 1 1 33 33 TYR CB C 13 38.60 0.02 . . . . . A 33 TYR CB . 25807 1
31 . 1 1 34 34 ALA CB C 13 17.86 0.02 . . . . . A 34 ALA CB . 25807 1
32 . 1 1 35 35 ASN CB C 13 38.78 0.02 . . . . . A 35 ASN CB . 25807 1
33 . 1 1 36 36 ASP CB C 13 40.03 0.02 . . . . . A 36 ASP CB . 25807 1
34 . 1 1 37 37 ASN CB C 13 40.10 0.02 . . . . . A 37 ASN CB . 25807 1
35 . 1 1 39 39 VAL CB C 13 33.39 0.02 . . . . . A 39 VAL CB . 25807 1
36 . 1 1 40 40 ASP CB C 13 42.99 0.02 . . . . . A 40 ASP CB . 25807 1
37 . 1 1 42 42 VAL CB C 13 33.57 0.02 . . . . . A 42 VAL CB . 25807 1
38 . 1 1 43 43 TRP CB C 13 30.27 0.02 . . . . . A 43 TRP CB . 25807 1
39 . 1 1 44 44 THR CB C 13 72.37 0.02 . . . . . A 44 THR CB . 25807 1
40 . 1 1 45 45 TYR CB C 13 41.58 0.02 . . . . . A 45 TYR CB . 25807 1
41 . 1 1 46 46 ASP CB C 13 43.14 0.02 . . . . . A 46 ASP CB . 25807 1
42 . 1 1 47 47 ASP CB C 13 42.18 0.02 . . . . . A 47 ASP CB . 25807 1
43 . 1 1 48 48 ALA CB C 13 18.30 0.02 . . . . . A 48 ALA CB . 25807 1
44 . 1 1 49 49 THR CB C 13 70.19 0.02 . . . . . A 49 THR CB . 25807 1
45 . 1 1 50 50 LYS CB C 13 29.36 0.02 . . . . . A 50 LYS CB . 25807 1
46 . 1 1 51 51 THR CB C 13 72.11 0.02 . . . . . A 51 THR CB . 25807 1
47 . 1 1 52 52 PHE CB C 13 42.64 0.02 . . . . . A 52 PHE CB . 25807 1
48 . 1 1 53 53 THR CB C 13 70.99 0.02 . . . . . A 53 THR CB . 25807 1
49 . 1 1 54 54 VAL CB C 13 32.45 0.02 . . . . . A 54 VAL CB . 25807 1
50 . 1 1 55 55 THR CB C 13 70.81 0.02 . . . . . A 55 THR CB . 25807 1
51 . 1 1 56 56 GLU CB C 13 32.04 0.02 . . . . . A 56 GLU CB . 25807 1
stop_
save_
save_assigned_chem_shift_list_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2
_Assigned_chem_shift_list.Entry_ID 25807
_Assigned_chem_shift_list.ID 2
_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
5 CT-HN(COCA)CB . . . 25807 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 MET HA H 1 4.171 0.010 . 1 . . . A 1 MET HA . 25807 2
2 . 1 1 1 1 MET HB2 H 1 2.132 0.010 . 1 . . . A 1 MET HB2 . 25807 2
3 . 1 1 1 1 MET HB3 H 1 2.247 0.010 . 1 . . . A 1 MET HB3 . 25807 2
4 . 1 1 1 1 MET C C 13 171.287 0.100 . 1 . . . A 1 MET C . 25807 2
5 . 1 1 1 1 MET CA C 13 54.344 0.100 . 1 . . . A 1 MET CA . 25807 2
6 . 1 1 2 2 GLN H H 1 8.416 0.010 . 1 . . . A 2 GLN H . 25807 2
7 . 1 1 2 2 GLN HA H 1 5.087 0.010 . 1 . . . A 2 GLN HA . 25807 2
8 . 1 1 2 2 GLN HB2 H 1 2.046 0.010 . 1 . . . A 2 GLN HB2 . 25807 2
9 . 1 1 2 2 GLN HB3 H 1 1.931 0.010 . 1 . . . A 2 GLN HB3 . 25807 2
10 . 1 1 2 2 GLN C C 13 174.361 0.100 . 1 . . . A 2 GLN C . 25807 2
11 . 1 1 2 2 GLN CA C 13 54.344 0.100 . 1 . . . A 2 GLN CA . 25807 2
12 . 1 1 2 2 GLN N N 15 123.321 0.100 . 1 . . . A 2 GLN N . 25807 2
13 . 1 1 3 3 TYR H H 1 9.127 0.010 . 1 . . . A 3 TYR H . 25807 2
14 . 1 1 3 3 TYR HA H 1 5.403 0.010 . 1 . . . A 3 TYR HA . 25807 2
15 . 1 1 3 3 TYR HB2 H 1 3.464 0.010 . 1 . . . A 3 TYR HB2 . 25807 2
16 . 1 1 3 3 TYR HB3 H 1 2.771 0.010 . 1 . . . A 3 TYR HB3 . 25807 2
17 . 1 1 3 3 TYR C C 13 174.737 0.100 . 1 . . . A 3 TYR C . 25807 2
18 . 1 1 3 3 TYR CA C 13 57.159 0.100 . 1 . . . A 3 TYR CA . 25807 2
19 . 1 1 3 3 TYR N N 15 124.249 0.100 . 1 . . . A 3 TYR N . 25807 2
20 . 1 1 4 4 LYS H H 1 9.156 0.010 . 1 . . . A 4 LYS H . 25807 2
21 . 1 1 4 4 LYS HA H 1 5.242 0.010 . 1 . . . A 4 LYS HA . 25807 2
22 . 1 1 4 4 LYS HB2 H 1 2.063 0.010 . 1 . . . A 4 LYS HB2 . 25807 2
23 . 1 1 4 4 LYS HB3 H 1 1.916 0.010 . 1 . . . A 4 LYS HB3 . 25807 2
24 . 1 1 4 4 LYS C C 13 172.828 0.100 . 1 . . . A 4 LYS C . 25807 2
25 . 1 1 4 4 LYS CA C 13 55.140 0.100 . 1 . . . A 4 LYS CA . 25807 2
26 . 1 1 4 4 LYS N N 15 122.647 0.100 . 1 . . . A 4 LYS N . 25807 2
27 . 1 1 5 5 LEU H H 1 8.684 0.010 . 1 . . . A 5 LEU H . 25807 2
28 . 1 1 5 5 LEU HA H 1 4.997 0.010 . 1 . . . A 5 LEU HA . 25807 2
29 . 1 1 5 5 LEU HB2 H 1 0.799 0.010 . 1 . . . A 5 LEU HB2 . 25807 2
30 . 1 1 5 5 LEU HB3 H 1 -1.149 0.010 . 1 . . . A 5 LEU HB3 . 25807 2
31 . 1 1 5 5 LEU C C 13 174.651 0.100 . 1 . . . A 5 LEU C . 25807 2
32 . 1 1 5 5 LEU CA C 13 52.687 0.100 . 1 . . . A 5 LEU CA . 25807 2
33 . 1 1 5 5 LEU N N 15 126.611 0.100 . 1 . . . A 5 LEU N . 25807 2
34 . 1 1 6 6 VAL H H 1 9.220 0.010 . 1 . . . A 6 VAL H . 25807 2
35 . 1 1 6 6 VAL HA H 1 4.196 0.010 . 1 . . . A 6 VAL HA . 25807 2
36 . 1 1 6 6 VAL HB H 1 2.104 0.010 . 1 . . . A 6 VAL HB . 25807 2
37 . 1 1 6 6 VAL HG11 H 1 0.837 0.010 . 1 . . . A 6 VAL HG11 . 25807 2
38 . 1 1 6 6 VAL HG12 H 1 0.837 0.010 . 1 . . . A 6 VAL HG12 . 25807 2
39 . 1 1 6 6 VAL HG13 H 1 0.837 0.010 . 1 . . . A 6 VAL HG13 . 25807 2
40 . 1 1 6 6 VAL HG21 H 1 0.864 0.010 . 1 . . . A 6 VAL HG21 . 25807 2
41 . 1 1 6 6 VAL HG22 H 1 0.864 0.010 . 1 . . . A 6 VAL HG22 . 25807 2
42 . 1 1 6 6 VAL HG23 H 1 0.864 0.010 . 1 . . . A 6 VAL HG23 . 25807 2
43 . 1 1 6 6 VAL C C 13 174.423 0.100 . 1 . . . A 6 VAL C . 25807 2
44 . 1 1 6 6 VAL CA C 13 61.998 0.100 . 1 . . . A 6 VAL CA . 25807 2
45 . 1 1 6 6 VAL CG1 C 13 20.790 0.100 . 1 . . . A 6 VAL CG1 . 25807 2
46 . 1 1 6 6 VAL CG2 C 13 21.124 0.100 . 1 . . . A 6 VAL CG2 . 25807 2
47 . 1 1 6 6 VAL N N 15 127.197 0.100 . 1 . . . A 6 VAL N . 25807 2
48 . 1 1 7 7 ILE H H 1 8.831 0.010 . 1 . . . A 7 ILE H . 25807 2
49 . 1 1 7 7 ILE HA H 1 4.117 0.010 . 1 . . . A 7 ILE HA . 25807 2
50 . 1 1 7 7 ILE HB H 1 1.578 0.010 . 1 . . . A 7 ILE HB . 25807 2
51 . 1 1 7 7 ILE HG21 H 1 0.738 0.010 . 1 . . . A 7 ILE HG21 . 25807 2
52 . 1 1 7 7 ILE HG22 H 1 0.738 0.010 . 1 . . . A 7 ILE HG22 . 25807 2
53 . 1 1 7 7 ILE HG23 H 1 0.738 0.010 . 1 . . . A 7 ILE HG23 . 25807 2
54 . 1 1 7 7 ILE C C 13 175.073 0.100 . 1 . . . A 7 ILE C . 25807 2
55 . 1 1 7 7 ILE CA C 13 60.522 0.100 . 1 . . . A 7 ILE CA . 25807 2
56 . 1 1 7 7 ILE CG2 C 13 18.414 0.100 . 1 . . . A 7 ILE CG2 . 25807 2
57 . 1 1 7 7 ILE N N 15 125.591 0.100 . 1 . . . A 7 ILE N . 25807 2
58 . 1 1 8 8 ASN H H 1 9.039 0.010 . 1 . . . A 8 ASN H . 25807 2
59 . 1 1 8 8 ASN HA H 1 5.313 0.010 . 1 . . . A 8 ASN HA . 25807 2
60 . 1 1 8 8 ASN HB2 H 1 2.992 0.010 . 1 . . . A 8 ASN HB2 . 25807 2
61 . 1 1 8 8 ASN HB3 H 1 2.536 0.010 . 1 . . . A 8 ASN HB3 . 25807 2
62 . 1 1 8 8 ASN C C 13 175.592 0.100 . 1 . . . A 8 ASN C . 25807 2
63 . 1 1 8 8 ASN CA C 13 50.718 0.100 . 1 . . . A 8 ASN CA . 25807 2
64 . 1 1 8 8 ASN N N 15 129.173 0.100 . 1 . . . A 8 ASN N . 25807 2
65 . 1 1 9 9 GLY H H 1 7.984 0.010 . 1 . . . A 9 GLY H . 25807 2
66 . 1 1 9 9 GLY HA2 H 1 4.450 0.010 . 1 . . . A 9 GLY HA2 . 25807 2
67 . 1 1 9 9 GLY HA3 H 1 4.091 0.010 . 1 . . . A 9 GLY HA3 . 25807 2
68 . 1 1 9 9 GLY C C 13 173.645 0.100 . 1 . . . A 9 GLY C . 25807 2
69 . 1 1 9 9 GLY CA C 13 44.398 0.100 . 1 . . . A 9 GLY CA . 25807 2
70 . 1 1 9 9 GLY N N 15 110.433 0.100 . 1 . . . A 9 GLY N . 25807 2
71 . 1 1 10 10 LYS H H 1 9.577 0.010 . 1 . . . A 10 LYS H . 25807 2
72 . 1 1 10 10 LYS HA H 1 4.090 0.010 . 1 . . . A 10 LYS HA . 25807 2
73 . 1 1 10 10 LYS HB2 H 1 1.843 0.010 . 1 . . . A 10 LYS HB2 . 25807 2
74 . 1 1 10 10 LYS HB3 H 1 1.843 0.010 . 1 . . . A 10 LYS HB3 . 25807 2
75 . 1 1 10 10 LYS C C 13 178.974 0.100 . 1 . . . A 10 LYS C . 25807 2
76 . 1 1 10 10 LYS CA C 13 58.988 0.100 . 1 . . . A 10 LYS CA . 25807 2
77 . 1 1 10 10 LYS N N 15 120.798 0.100 . 1 . . . A 10 LYS N . 25807 2
78 . 1 1 11 11 THR H H 1 8.836 0.010 . 1 . . . A 11 THR H . 25807 2
79 . 1 1 11 11 THR HA H 1 4.412 0.010 . 1 . . . A 11 THR HA . 25807 2
80 . 1 1 11 11 THR HB H 1 4.198 0.010 . 1 . . . A 11 THR HB . 25807 2
81 . 1 1 11 11 THR HG21 H 1 1.144 0.010 . 1 . . . A 11 THR HG21 . 25807 2
82 . 1 1 11 11 THR HG22 H 1 1.144 0.010 . 1 . . . A 11 THR HG22 . 25807 2
83 . 1 1 11 11 THR HG23 H 1 1.144 0.010 . 1 . . . A 11 THR HG23 . 25807 2
84 . 1 1 11 11 THR C C 13 173.755 0.100 . 1 . . . A 11 THR C . 25807 2
85 . 1 1 11 11 THR CA C 13 62.026 0.100 . 1 . . . A 11 THR CA . 25807 2
86 . 1 1 11 11 THR CG2 C 13 21.605 0.100 . 1 . . . A 11 THR CG2 . 25807 2
87 . 1 1 11 11 THR N N 15 108.932 0.100 . 1 . . . A 11 THR N . 25807 2
88 . 1 1 12 12 LEU H H 1 7.640 0.010 . 1 . . . A 12 LEU H . 25807 2
89 . 1 1 12 12 LEU HA H 1 4.455 0.010 . 1 . . . A 12 LEU HA . 25807 2
90 . 1 1 12 12 LEU HB2 H 1 1.618 0.010 . 1 . . . A 12 LEU HB2 . 25807 2
91 . 1 1 12 12 LEU HB3 H 1 1.406 0.010 . 1 . . . A 12 LEU HB3 . 25807 2
92 . 1 1 12 12 LEU C C 13 173.437 0.100 . 1 . . . A 12 LEU C . 25807 2
93 . 1 1 12 12 LEU CA C 13 54.907 0.100 . 1 . . . A 12 LEU CA . 25807 2
94 . 1 1 12 12 LEU N N 15 125.856 0.100 . 1 . . . A 12 LEU N . 25807 2
95 . 1 1 13 13 LYS H H 1 8.190 0.010 . 1 . . . A 13 LYS H . 25807 2
96 . 1 1 13 13 LYS HA H 1 5.153 0.010 . 1 . . . A 13 LYS HA . 25807 2
97 . 1 1 13 13 LYS HB2 H 1 1.906 0.010 . 1 . . . A 13 LYS HB2 . 25807 2
98 . 1 1 13 13 LYS HB3 H 1 1.751 0.010 . 1 . . . A 13 LYS HB3 . 25807 2
99 . 1 1 13 13 LYS C C 13 176.452 0.100 . 1 . . . A 13 LYS C . 25807 2
100 . 1 1 13 13 LYS CA C 13 53.773 0.100 . 1 . . . A 13 LYS CA . 25807 2
101 . 1 1 13 13 LYS N N 15 123.783 0.100 . 1 . . . A 13 LYS N . 25807 2
102 . 1 1 14 14 GLY H H 1 8.375 0.010 . 1 . . . A 14 GLY H . 25807 2
103 . 1 1 14 14 GLY HA2 H 1 4.153 0.010 . 1 . . . A 14 GLY HA2 . 25807 2
104 . 1 1 14 14 GLY HA3 H 1 4.259 0.010 . 1 . . . A 14 GLY HA3 . 25807 2
105 . 1 1 14 14 GLY C C 13 171.192 0.100 . 1 . . . A 14 GLY C . 25807 2
106 . 1 1 14 14 GLY CA C 13 45.099 0.100 . 1 . . . A 14 GLY CA . 25807 2
107 . 1 1 14 14 GLY N N 15 109.375 0.100 . 1 . . . A 14 GLY N . 25807 2
108 . 1 1 15 15 GLU H H 1 8.466 0.010 . 1 . . . A 15 GLU H . 25807 2
109 . 1 1 15 15 GLU HA H 1 5.639 0.010 . 1 . . . A 15 GLU HA . 25807 2
110 . 1 1 15 15 GLU HB2 H 1 2.058 0.010 . 2 . . . A 15 GLU HB2 . 25807 2
111 . 1 1 15 15 GLU HB3 H 1 1.939 0.010 . 2 . . . A 15 GLU HB3 . 25807 2
112 . 1 1 15 15 GLU C C 13 175.468 0.100 . 1 . . . A 15 GLU C . 25807 2
113 . 1 1 15 15 GLU CA C 13 54.511 0.100 . 1 . . . A 15 GLU CA . 25807 2
114 . 1 1 15 15 GLU N N 15 118.289 0.100 . 1 . . . A 15 GLU N . 25807 2
115 . 1 1 16 16 THR H H 1 8.872 0.010 . 1 . . . A 16 THR H . 25807 2
116 . 1 1 16 16 THR HA H 1 4.751 0.010 . 1 . . . A 16 THR HA . 25807 2
117 . 1 1 16 16 THR HB H 1 3.947 0.010 . 1 . . . A 16 THR HB . 25807 2
118 . 1 1 16 16 THR HG21 H 1 0.474 0.010 . 1 . . . A 16 THR HG21 . 25807 2
119 . 1 1 16 16 THR HG22 H 1 0.474 0.010 . 1 . . . A 16 THR HG22 . 25807 2
120 . 1 1 16 16 THR HG23 H 1 0.474 0.010 . 1 . . . A 16 THR HG23 . 25807 2
121 . 1 1 16 16 THR C C 13 172.152 0.100 . 1 . . . A 16 THR C . 25807 2
122 . 1 1 16 16 THR CA C 13 60.485 0.100 . 1 . . . A 16 THR CA . 25807 2
123 . 1 1 16 16 THR CG2 C 13 19.040 0.100 . 1 . . . A 16 THR CG2 . 25807 2
124 . 1 1 16 16 THR N N 15 115.678 0.100 . 1 . . . A 16 THR N . 25807 2
125 . 1 1 17 17 THR H H 1 8.181 0.010 . 1 . . . A 17 THR H . 25807 2
126 . 1 1 17 17 THR HA H 1 5.820 0.010 . 1 . . . A 17 THR HA . 25807 2
127 . 1 1 17 17 THR HB H 1 4.305 0.010 . 1 . . . A 17 THR HB . 25807 2
128 . 1 1 17 17 THR HG21 H 1 1.220 0.010 . 1 . . . A 17 THR HG21 . 25807 2
129 . 1 1 17 17 THR HG22 H 1 1.220 0.010 . 1 . . . A 17 THR HG22 . 25807 2
130 . 1 1 17 17 THR HG23 H 1 1.220 0.010 . 1 . . . A 17 THR HG23 . 25807 2
131 . 1 1 17 17 THR C C 13 173.889 0.100 . 1 . . . A 17 THR C . 25807 2
132 . 1 1 17 17 THR CA C 13 59.827 0.100 . 1 . . . A 17 THR CA . 25807 2
133 . 1 1 17 17 THR CG2 C 13 21.123 0.100 . 1 . . . A 17 THR CG2 . 25807 2
134 . 1 1 17 17 THR N N 15 111.778 0.100 . 1 . . . A 17 THR N . 25807 2
135 . 1 1 18 18 THR H H 1 8.979 0.010 . 1 . . . A 18 THR H . 25807 2
136 . 1 1 18 18 THR HA H 1 4.671 0.010 . 1 . . . A 18 THR HA . 25807 2
137 . 1 1 18 18 THR HB H 1 3.809 0.010 . 1 . . . A 18 THR HB . 25807 2
138 . 1 1 18 18 THR HG21 H 1 0.461 0.010 . 1 . . . A 18 THR HG21 . 25807 2
139 . 1 1 18 18 THR HG22 H 1 0.461 0.010 . 1 . . . A 18 THR HG22 . 25807 2
140 . 1 1 18 18 THR HG23 H 1 0.461 0.010 . 1 . . . A 18 THR HG23 . 25807 2
141 . 1 1 18 18 THR C C 13 171.176 0.100 . 1 . . . A 18 THR C . 25807 2
142 . 1 1 18 18 THR CA C 13 61.917 0.100 . 1 . . . A 18 THR CA . 25807 2
143 . 1 1 18 18 THR CG2 C 13 19.129 0.100 . 1 . . . A 18 THR CG2 . 25807 2
144 . 1 1 18 18 THR N N 15 115.170 0.100 . 1 . . . A 18 THR N . 25807 2
145 . 1 1 19 19 LYS H H 1 7.999 0.010 . 1 . . . A 19 LYS H . 25807 2
146 . 1 1 19 19 LYS HA H 1 5.359 0.010 . 1 . . . A 19 LYS HA . 25807 2
147 . 1 1 19 19 LYS HB2 H 1 1.759 0.010 . 1 . . . A 19 LYS HB2 . 25807 2
148 . 1 1 19 19 LYS HB3 H 1 1.759 0.010 . 1 . . . A 19 LYS HB3 . 25807 2
149 . 1 1 19 19 LYS C C 13 175.915 0.100 . 1 . . . A 19 LYS C . 25807 2
150 . 1 1 19 19 LYS CA C 13 54.933 0.100 . 1 . . . A 19 LYS CA . 25807 2
151 . 1 1 19 19 LYS N N 15 124.384 0.100 . 1 . . . A 19 LYS N . 25807 2
152 . 1 1 20 20 ALA H H 1 9.176 0.010 . 1 . . . A 20 ALA H . 25807 2
153 . 1 1 20 20 ALA HA H 1 4.817 0.010 . 1 . . . A 20 ALA HA . 25807 2
154 . 1 1 20 20 ALA HB1 H 1 1.370 0.010 . 1 . . . A 20 ALA HB1 . 25807 2
155 . 1 1 20 20 ALA HB2 H 1 1.370 0.010 . 1 . . . A 20 ALA HB2 . 25807 2
156 . 1 1 20 20 ALA HB3 H 1 1.370 0.010 . 1 . . . A 20 ALA HB3 . 25807 2
157 . 1 1 20 20 ALA C C 13 177.437 0.100 . 1 . . . A 20 ALA C . 25807 2
158 . 1 1 20 20 ALA CA C 13 50.880 0.100 . 1 . . . A 20 ALA CA . 25807 2
159 . 1 1 20 20 ALA N N 15 124.802 0.100 . 1 . . . A 20 ALA N . 25807 2
160 . 1 1 21 21 VAL H H 1 8.551 0.010 . 1 . . . A 21 VAL H . 25807 2
161 . 1 1 21 21 VAL HA H 1 4.136 0.010 . 1 . . . A 21 VAL HA . 25807 2
162 . 1 1 21 21 VAL HB H 1 2.215 0.010 . 1 . . . A 21 VAL HB . 25807 2
163 . 1 1 21 21 VAL HG11 H 1 1.010 0.010 . 1 . . . A 21 VAL HG11 . 25807 2
164 . 1 1 21 21 VAL HG12 H 1 1.010 0.010 . 1 . . . A 21 VAL HG12 . 25807 2
165 . 1 1 21 21 VAL HG13 H 1 1.010 0.010 . 1 . . . A 21 VAL HG13 . 25807 2
166 . 1 1 21 21 VAL HG21 H 1 1.003 0.010 . 1 . . . A 21 VAL HG21 . 25807 2
167 . 1 1 21 21 VAL HG22 H 1 1.003 0.010 . 1 . . . A 21 VAL HG22 . 25807 2
168 . 1 1 21 21 VAL HG23 H 1 1.003 0.010 . 1 . . . A 21 VAL HG23 . 25807 2
169 . 1 1 21 21 VAL C C 13 174.961 0.100 . 1 . . . A 21 VAL C . 25807 2
170 . 1 1 21 21 VAL CA C 13 63.308 0.100 . 1 . . . A 21 VAL CA . 25807 2
171 . 1 1 21 21 VAL CG1 C 13 20.776 0.100 . 1 . . . A 21 VAL CG1 . 25807 2
172 . 1 1 21 21 VAL CG2 C 13 19.857 0.100 . 1 . . . A 21 VAL CG2 . 25807 2
173 . 1 1 21 21 VAL N N 15 115.439 0.100 . 1 . . . A 21 VAL N . 25807 2
174 . 1 1 22 22 ASP H H 1 7.373 0.010 . 1 . . . A 22 ASP H . 25807 2
175 . 1 1 22 22 ASP HA H 1 4.754 0.010 . 1 . . . A 22 ASP HA . 25807 2
176 . 1 1 22 22 ASP HB2 H 1 2.956 0.010 . 1 . . . A 22 ASP HB2 . 25807 2
177 . 1 1 22 22 ASP HB3 H 1 3.117 0.010 . 1 . . . A 22 ASP HB3 . 25807 2
178 . 1 1 22 22 ASP C C 13 174.798 0.100 . 1 . . . A 22 ASP C . 25807 2
179 . 1 1 22 22 ASP CA C 13 52.514 0.100 . 1 . . . A 22 ASP CA . 25807 2
180 . 1 1 22 22 ASP N N 15 115.403 0.100 . 1 . . . A 22 ASP N . 25807 2
181 . 1 1 23 23 ALA H H 1 8.393 0.010 . 1 . . . A 23 ALA H . 25807 2
182 . 1 1 23 23 ALA HA H 1 3.374 0.010 . 1 . . . A 23 ALA HA . 25807 2
183 . 1 1 23 23 ALA HB1 H 1 1.208 0.010 . 1 . . . A 23 ALA HB1 . 25807 2
184 . 1 1 23 23 ALA HB2 H 1 1.208 0.010 . 1 . . . A 23 ALA HB2 . 25807 2
185 . 1 1 23 23 ALA HB3 H 1 1.208 0.010 . 1 . . . A 23 ALA HB3 . 25807 2
186 . 1 1 23 23 ALA C C 13 179.383 0.100 . 1 . . . A 23 ALA C . 25807 2
187 . 1 1 23 23 ALA CA C 13 54.559 0.100 . 1 . . . A 23 ALA CA . 25807 2
188 . 1 1 23 23 ALA N N 15 121.205 0.100 . 1 . . . A 23 ALA N . 25807 2
189 . 1 1 24 24 GLU H H 1 8.487 0.010 . 1 . . . A 24 GLU H . 25807 2
190 . 1 1 24 24 GLU HA H 1 3.886 0.010 . 1 . . . A 24 GLU HA . 25807 2
191 . 1 1 24 24 GLU HB2 H 1 1.827 0.010 . 1 . . . A 24 GLU HB2 . 25807 2
192 . 1 1 24 24 GLU HB3 H 1 2.003 0.010 . 1 . . . A 24 GLU HB3 . 25807 2
193 . 1 1 24 24 GLU C C 13 179.303 0.100 . 1 . . . A 24 GLU C . 25807 2
194 . 1 1 24 24 GLU CA C 13 66.844 0.100 . 1 . . . A 24 GLU CA . 25807 2
195 . 1 1 24 24 GLU N N 15 119.144 0.100 . 1 . . . A 24 GLU N . 25807 2
196 . 1 1 25 25 THR H H 1 8.409 0.010 . 1 . . . A 25 THR H . 25807 2
197 . 1 1 25 25 THR HA H 1 3.705 0.010 . 1 . . . A 25 THR HA . 25807 2
198 . 1 1 25 25 THR HB H 1 4.027 0.010 . 1 . . . A 25 THR HB . 25807 2
199 . 1 1 25 25 THR HG21 H 1 1.256 0.010 . 1 . . . A 25 THR HG21 . 25807 2
200 . 1 1 25 25 THR HG22 H 1 1.256 0.010 . 1 . . . A 25 THR HG22 . 25807 2
201 . 1 1 25 25 THR HG23 H 1 1.256 0.010 . 1 . . . A 25 THR HG23 . 25807 2
202 . 1 1 25 25 THR C C 13 177.049 0.100 . 1 . . . A 25 THR C . 25807 2
203 . 1 1 25 25 THR CA C 13 66.844 0.100 . 1 . . . A 25 THR CA . 25807 2
204 . 1 1 25 25 THR CG2 C 13 21.194 0.100 . 1 . . . A 25 THR CG2 . 25807 2
205 . 1 1 25 25 THR N N 15 117.485 0.100 . 1 . . . A 25 THR N . 25807 2
206 . 1 1 26 26 ALA H H 1 7.297 0.010 . 1 . . . A 26 ALA H . 25807 2
207 . 1 1 26 26 ALA HA H 1 3.224 0.010 . 1 . . . A 26 ALA HA . 25807 2
208 . 1 1 26 26 ALA HB1 H 1 0.520 0.010 . 1 . . . A 26 ALA HB1 . 25807 2
209 . 1 1 26 26 ALA HB2 H 1 0.520 0.010 . 1 . . . A 26 ALA HB2 . 25807 2
210 . 1 1 26 26 ALA HB3 H 1 0.520 0.010 . 1 . . . A 26 ALA HB3 . 25807 2
211 . 1 1 26 26 ALA C C 13 177.059 0.100 . 1 . . . A 26 ALA C . 25807 2
212 . 1 1 26 26 ALA CA C 13 54.744 0.100 . 1 . . . A 26 ALA CA . 25807 2
213 . 1 1 26 26 ALA N N 15 125.393 0.100 . 1 . . . A 26 ALA N . 25807 2
214 . 1 1 27 27 GLU H H 1 8.414 0.010 . 1 . . . A 27 GLU H . 25807 2
215 . 1 1 27 27 GLU HA H 1 2.620 0.010 . 1 . . . A 27 GLU HA . 25807 2
216 . 1 1 27 27 GLU HB2 H 1 1.872 0.010 . 1 . . . A 27 GLU HB2 . 25807 2
217 . 1 1 27 27 GLU HB3 H 1 1.957 0.010 . 1 . . . A 27 GLU HB3 . 25807 2
218 . 1 1 27 27 GLU C C 13 177.724 0.100 . 1 . . . A 27 GLU C . 25807 2
219 . 1 1 27 27 GLU CA C 13 59.661 0.100 . 1 . . . A 27 GLU CA . 25807 2
220 . 1 1 27 27 GLU N N 15 117.518 0.100 . 1 . . . A 27 GLU N . 25807 2
221 . 1 1 28 28 LYS H H 1 7.222 0.010 . 1 . . . A 28 LYS H . 25807 2
222 . 1 1 28 28 LYS HA H 1 3.697 0.010 . 1 . . . A 28 LYS HA . 25807 2
223 . 1 1 28 28 LYS HB2 H 1 1.771 0.010 . 1 . . . A 28 LYS HB2 . 25807 2
224 . 1 1 28 28 LYS HB3 H 1 1.771 0.010 . 1 . . . A 28 LYS HB3 . 25807 2
225 . 1 1 28 28 LYS C C 13 179.602 0.100 . 1 . . . A 28 LYS C . 25807 2
226 . 1 1 28 28 LYS CA C 13 59.594 0.100 . 1 . . . A 28 LYS CA . 25807 2
227 . 1 1 28 28 LYS N N 15 116.425 0.100 . 1 . . . A 28 LYS N . 25807 2
228 . 1 1 29 29 ALA H H 1 7.261 0.010 . 1 . . . A 29 ALA H . 25807 2
229 . 1 1 29 29 ALA HA H 1 4.127 0.010 . 1 . . . A 29 ALA HA . 25807 2
230 . 1 1 29 29 ALA HB1 H 1 1.231 0.010 . 1 . . . A 29 ALA HB1 . 25807 2
231 . 1 1 29 29 ALA HB2 H 1 1.231 0.010 . 1 . . . A 29 ALA HB2 . 25807 2
232 . 1 1 29 29 ALA HB3 H 1 1.231 0.010 . 1 . . . A 29 ALA HB3 . 25807 2
233 . 1 1 29 29 ALA C C 13 181.665 0.100 . 1 . . . A 29 ALA C . 25807 2
234 . 1 1 29 29 ALA CA C 13 54.684 0.100 . 1 . . . A 29 ALA CA . 25807 2
235 . 1 1 29 29 ALA N N 15 122.275 0.100 . 1 . . . A 29 ALA N . 25807 2
236 . 1 1 30 30 PHE H H 1 8.657 0.010 . 1 . . . A 30 PHE H . 25807 2
237 . 1 1 30 30 PHE HA H 1 4.820 0.010 . 1 . . . A 30 PHE HA . 25807 2
238 . 1 1 30 30 PHE HB2 H 1 3.370 0.010 . 1 . . . A 30 PHE HB2 . 25807 2
239 . 1 1 30 30 PHE HB3 H 1 2.870 0.010 . 1 . . . A 30 PHE HB3 . 25807 2
240 . 1 1 30 30 PHE C C 13 178.365 0.100 . 1 . . . A 30 PHE C . 25807 2
241 . 1 1 30 30 PHE CA C 13 56.562 0.100 . 1 . . . A 30 PHE CA . 25807 2
242 . 1 1 30 30 PHE N N 15 119.881 0.100 . 1 . . . A 30 PHE N . 25807 2
243 . 1 1 31 31 LYS H H 1 9.077 0.010 . 1 . . . A 31 LYS H . 25807 2
244 . 1 1 31 31 LYS HA H 1 4.130 0.010 . 1 . . . A 31 LYS HA . 25807 2
245 . 1 1 31 31 LYS HB2 H 1 1.554 0.010 . 1 . . . A 31 LYS HB2 . 25807 2
246 . 1 1 31 31 LYS HB3 H 1 1.650 0.010 . 1 . . . A 31 LYS HB3 . 25807 2
247 . 1 1 31 31 LYS C C 13 179.503 0.100 . 1 . . . A 31 LYS C . 25807 2
248 . 1 1 31 31 LYS CA C 13 59.790 0.100 . 1 . . . A 31 LYS CA . 25807 2
249 . 1 1 31 31 LYS N N 15 122.999 0.100 . 1 . . . A 31 LYS N . 25807 2
250 . 1 1 32 32 GLN H H 1 7.549 0.010 . 1 . . . A 32 GLN H . 25807 2
251 . 1 1 32 32 GLN HA H 1 4.054 0.010 . 1 . . . A 32 GLN HA . 25807 2
252 . 1 1 32 32 GLN HB2 H 1 2.222 0.010 . 1 . . . A 32 GLN HB2 . 25807 2
253 . 1 1 32 32 GLN HB3 H 1 1.222 0.010 . 1 . . . A 32 GLN HB3 . 25807 2
254 . 1 1 32 32 GLN C C 13 177.105 0.100 . 1 . . . A 32 GLN C . 25807 2
255 . 1 1 32 32 GLN CA C 13 58.763 0.100 . 1 . . . A 32 GLN CA . 25807 2
256 . 1 1 32 32 GLN N N 15 119.718 0.100 . 1 . . . A 32 GLN N . 25807 2
257 . 1 1 33 33 TYR H H 1 8.123 0.010 . 1 . . . A 33 TYR H . 25807 2
258 . 1 1 33 33 TYR HA H 1 4.274 0.010 . 1 . . . A 33 TYR HA . 25807 2
259 . 1 1 33 33 TYR HB2 H 1 3.348 0.010 . 1 . . . A 33 TYR HB2 . 25807 2
260 . 1 1 33 33 TYR HB3 H 1 3.316 0.010 . 1 . . . A 33 TYR HB3 . 25807 2
261 . 1 1 33 33 TYR C C 13 178.984 0.100 . 1 . . . A 33 TYR C . 25807 2
262 . 1 1 33 33 TYR CA C 13 61.745 0.100 . 1 . . . A 33 TYR CA . 25807 2
263 . 1 1 33 33 TYR N N 15 120.506 0.100 . 1 . . . A 33 TYR N . 25807 2
264 . 1 1 34 34 ALA H H 1 9.260 0.010 . 1 . . . A 34 ALA H . 25807 2
265 . 1 1 34 34 ALA HA H 1 3.815 0.010 . 1 . . . A 34 ALA HA . 25807 2
266 . 1 1 34 34 ALA HB1 H 1 1.859 0.010 . 1 . . . A 34 ALA HB1 . 25807 2
267 . 1 1 34 34 ALA HB2 H 1 1.859 0.010 . 1 . . . A 34 ALA HB2 . 25807 2
268 . 1 1 34 34 ALA HB3 H 1 1.859 0.010 . 1 . . . A 34 ALA HB3 . 25807 2
269 . 1 1 34 34 ALA C C 13 179.404 0.100 . 1 . . . A 34 ALA C . 25807 2
270 . 1 1 34 34 ALA CA C 13 56.178 0.100 . 1 . . . A 34 ALA CA . 25807 2
271 . 1 1 34 34 ALA N N 15 122.582 0.100 . 1 . . . A 34 ALA N . 25807 2
272 . 1 1 35 35 ASN H H 1 8.428 0.010 . 1 . . . A 35 ASN H . 25807 2
273 . 1 1 35 35 ASN HA H 1 4.484 0.010 . 1 . . . A 35 ASN HA . 25807 2
274 . 1 1 35 35 ASN HB2 H 1 2.940 0.010 . 1 . . . A 35 ASN HB2 . 25807 2
275 . 1 1 35 35 ASN HB3 H 1 2.979 0.010 . 1 . . . A 35 ASN HB3 . 25807 2
276 . 1 1 35 35 ASN C C 13 179.354 0.100 . 1 . . . A 35 ASN C . 25807 2
277 . 1 1 35 35 ASN CA C 13 56.816 0.100 . 1 . . . A 35 ASN CA . 25807 2
278 . 1 1 35 35 ASN N N 15 118.014 0.100 . 1 . . . A 35 ASN N . 25807 2
279 . 1 1 36 36 ASP H H 1 8.887 0.010 . 1 . . . A 36 ASP H . 25807 2
280 . 1 1 36 36 ASP HA H 1 4.379 0.010 . 1 . . . A 36 ASP HA . 25807 2
281 . 1 1 36 36 ASP HB2 H 1 2.572 0.010 . 1 . . . A 36 ASP HB2 . 25807 2
282 . 1 1 36 36 ASP HB3 H 1 3.735 0.010 . 1 . . . A 36 ASP HB3 . 25807 2
283 . 1 1 36 36 ASP C C 13 177.099 0.100 . 1 . . . A 36 ASP C . 25807 2
284 . 1 1 36 36 ASP CA C 13 56.832 0.100 . 1 . . . A 36 ASP CA . 25807 2
285 . 1 1 36 36 ASP N N 15 121.320 0.100 . 1 . . . A 36 ASP N . 25807 2
286 . 1 1 37 37 ASN H H 1 7.430 0.010 . 1 . . . A 37 ASN H . 25807 2
287 . 1 1 37 37 ASN HA H 1 4.638 0.010 . 1 . . . A 37 ASN HA . 25807 2
288 . 1 1 37 37 ASN HB2 H 1 2.710 0.010 . 1 . . . A 37 ASN HB2 . 25807 2
289 . 1 1 37 37 ASN HB3 H 1 2.105 0.010 . 1 . . . A 37 ASN HB3 . 25807 2
290 . 1 1 37 37 ASN C C 13 174.019 0.100 . 1 . . . A 37 ASN C . 25807 2
291 . 1 1 37 37 ASN CA C 13 53.665 0.100 . 1 . . . A 37 ASN CA . 25807 2
292 . 1 1 37 37 ASN N N 15 115.393 0.100 . 1 . . . A 37 ASN N . 25807 2
293 . 1 1 38 38 GLY H H 1 7.839 0.010 . 1 . . . A 38 GLY H . 25807 2
294 . 1 1 38 38 GLY HA2 H 1 3.943 0.010 . 1 . . . A 38 GLY HA2 . 25807 2
295 . 1 1 38 38 GLY HA3 H 1 3.943 0.010 . 1 . . . A 38 GLY HA3 . 25807 2
296 . 1 1 38 38 GLY C C 13 174.206 0.100 . 1 . . . A 38 GLY C . 25807 2
297 . 1 1 38 38 GLY CA C 13 46.827 0.100 . 1 . . . A 38 GLY CA . 25807 2
298 . 1 1 38 38 GLY N N 15 108.250 0.100 . 1 . . . A 38 GLY N . 25807 2
299 . 1 1 39 39 VAL H H 1 8.171 0.010 . 1 . . . A 39 VAL H . 25807 2
300 . 1 1 39 39 VAL HA H 1 4.170 0.010 . 1 . . . A 39 VAL HA . 25807 2
301 . 1 1 39 39 VAL HB H 1 1.787 0.010 . 1 . . . A 39 VAL HB . 25807 2
302 . 1 1 39 39 VAL HG11 H 1 0.687 0.010 . 1 . . . A 39 VAL HG11 . 25807 2
303 . 1 1 39 39 VAL HG12 H 1 0.687 0.010 . 1 . . . A 39 VAL HG12 . 25807 2
304 . 1 1 39 39 VAL HG13 H 1 0.687 0.010 . 1 . . . A 39 VAL HG13 . 25807 2
305 . 1 1 39 39 VAL HG21 H 1 0.822 0.010 . 1 . . . A 39 VAL HG21 . 25807 2
306 . 1 1 39 39 VAL HG22 H 1 0.822 0.010 . 1 . . . A 39 VAL HG22 . 25807 2
307 . 1 1 39 39 VAL HG23 H 1 0.822 0.010 . 1 . . . A 39 VAL HG23 . 25807 2
308 . 1 1 39 39 VAL C C 13 174.302 0.100 . 1 . . . A 39 VAL C . 25807 2
309 . 1 1 39 39 VAL CA C 13 61.649 0.100 . 1 . . . A 39 VAL CA . 25807 2
310 . 1 1 39 39 VAL CG1 C 13 21.325 0.100 . 1 . . . A 39 VAL CG1 . 25807 2
311 . 1 1 39 39 VAL CG2 C 13 21.466 0.100 . 1 . . . A 39 VAL CG2 . 25807 2
312 . 1 1 39 39 VAL N N 15 120.847 0.100 . 1 . . . A 39 VAL N . 25807 2
313 . 1 1 40 40 ASP H H 1 8.819 0.010 . 1 . . . A 40 ASP H . 25807 2
314 . 1 1 40 40 ASP HA H 1 4.922 0.010 . 1 . . . A 40 ASP HA . 25807 2
315 . 1 1 40 40 ASP HB2 H 1 2.766 0.010 . 1 . . . A 40 ASP HB2 . 25807 2
316 . 1 1 40 40 ASP HB3 H 1 2.590 0.010 . 1 . . . A 40 ASP HB3 . 25807 2
317 . 1 1 40 40 ASP C C 13 174.362 0.100 . 1 . . . A 40 ASP C . 25807 2
318 . 1 1 40 40 ASP CA C 13 52.694 0.100 . 1 . . . A 40 ASP CA . 25807 2
319 . 1 1 40 40 ASP N N 15 128.264 0.100 . 1 . . . A 40 ASP N . 25807 2
320 . 1 1 41 41 GLY H H 1 7.974 0.010 . 1 . . . A 41 GLY H . 25807 2
321 . 1 1 41 41 GLY HA2 H 1 4.376 0.010 . 1 . . . A 41 GLY HA2 . 25807 2
322 . 1 1 41 41 GLY HA3 H 1 3.559 0.010 . 1 . . . A 41 GLY HA3 . 25807 2
323 . 1 1 41 41 GLY C C 13 171.985 0.100 . 1 . . . A 41 GLY C . 25807 2
324 . 1 1 41 41 GLY CA C 13 45.240 0.100 . 1 . . . A 41 GLY CA . 25807 2
325 . 1 1 41 41 GLY N N 15 107.402 0.100 . 1 . . . A 41 GLY N . 25807 2
326 . 1 1 42 42 VAL H H 1 8.293 0.010 . 1 . . . A 42 VAL H . 25807 2
327 . 1 1 42 42 VAL HA H 1 4.398 0.010 . 1 . . . A 42 VAL HA . 25807 2
328 . 1 1 42 42 VAL HB H 1 1.982 0.010 . 1 . . . A 42 VAL HB . 25807 2
329 . 1 1 42 42 VAL HG11 H 1 1.010 0.010 . 1 . . . A 42 VAL HG11 . 25807 2
330 . 1 1 42 42 VAL HG12 H 1 1.010 0.010 . 1 . . . A 42 VAL HG12 . 25807 2
331 . 1 1 42 42 VAL HG13 H 1 1.010 0.010 . 1 . . . A 42 VAL HG13 . 25807 2
332 . 1 1 42 42 VAL HG21 H 1 1.069 0.010 . 1 . . . A 42 VAL HG21 . 25807 2
333 . 1 1 42 42 VAL HG22 H 1 1.069 0.010 . 1 . . . A 42 VAL HG22 . 25807 2
334 . 1 1 42 42 VAL HG23 H 1 1.069 0.010 . 1 . . . A 42 VAL HG23 . 25807 2
335 . 1 1 42 42 VAL C C 13 176.957 0.100 . 1 . . . A 42 VAL C . 25807 2
336 . 1 1 42 42 VAL CA C 13 62.055 0.100 . 1 . . . A 42 VAL CA . 25807 2
337 . 1 1 42 42 VAL CG1 C 13 21.256 0.100 . 1 . . . A 42 VAL CG1 . 25807 2
338 . 1 1 42 42 VAL CG2 C 13 21.294 0.100 . 1 . . . A 42 VAL CG2 . 25807 2
339 . 1 1 42 42 VAL N N 15 120.419 0.100 . 1 . . . A 42 VAL N . 25807 2
340 . 1 1 43 43 TRP H H 1 9.405 0.010 . 1 . . . A 43 TRP H . 25807 2
341 . 1 1 43 43 TRP HA H 1 5.375 0.010 . 1 . . . A 43 TRP HA . 25807 2
342 . 1 1 43 43 TRP HB2 H 1 3.370 0.010 . 1 . . . A 43 TRP HB2 . 25807 2
343 . 1 1 43 43 TRP HB3 H 1 3.173 0.010 . 1 . . . A 43 TRP HB3 . 25807 2
344 . 1 1 43 43 TRP C C 13 176.990 0.100 . 1 . . . A 43 TRP C . 25807 2
345 . 1 1 43 43 TRP CA C 13 57.690 0.100 . 1 . . . A 43 TRP CA . 25807 2
346 . 1 1 43 43 TRP N N 15 131.243 0.100 . 1 . . . A 43 TRP N . 25807 2
347 . 1 1 44 44 THR H H 1 9.455 0.010 . 1 . . . A 44 THR H . 25807 2
348 . 1 1 44 44 THR HA H 1 4.847 0.010 . 1 . . . A 44 THR HA . 25807 2
349 . 1 1 44 44 THR HB H 1 4.284 0.010 . 1 . . . A 44 THR HB . 25807 2
350 . 1 1 44 44 THR HG21 H 1 1.200 0.010 . 1 . . . A 44 THR HG21 . 25807 2
351 . 1 1 44 44 THR HG22 H 1 1.200 0.010 . 1 . . . A 44 THR HG22 . 25807 2
352 . 1 1 44 44 THR HG23 H 1 1.200 0.010 . 1 . . . A 44 THR HG23 . 25807 2
353 . 1 1 44 44 THR C C 13 172.831 0.100 . 1 . . . A 44 THR C . 25807 2
354 . 1 1 44 44 THR CA C 13 60.180 0.100 . 1 . . . A 44 THR CA . 25807 2
355 . 1 1 44 44 THR CG2 C 13 22.182 0.100 . 1 . . . A 44 THR CG2 . 25807 2
356 . 1 1 44 44 THR N N 15 114.691 0.100 . 1 . . . A 44 THR N . 25807 2
357 . 1 1 45 45 TYR H H 1 8.633 0.010 . 1 . . . A 45 TYR H . 25807 2
358 . 1 1 45 45 TYR HA H 1 4.999 0.010 . 1 . . . A 45 TYR HA . 25807 2
359 . 1 1 45 45 TYR HB2 H 1 2.515 0.010 . 1 . . . A 45 TYR HB2 . 25807 2
360 . 1 1 45 45 TYR HB3 H 1 2.915 0.010 . 1 . . . A 45 TYR HB3 . 25807 2
361 . 1 1 45 45 TYR C C 13 173.254 0.100 . 1 . . . A 45 TYR C . 25807 2
362 . 1 1 45 45 TYR CA C 13 56.877 0.100 . 1 . . . A 45 TYR CA . 25807 2
363 . 1 1 45 45 TYR N N 15 120.142 0.100 . 1 . . . A 45 TYR N . 25807 2
364 . 1 1 46 46 ASP H H 1 7.621 0.010 . 1 . . . A 46 ASP H . 25807 2
365 . 1 1 46 46 ASP HA H 1 4.605 0.010 . 1 . . . A 46 ASP HA . 25807 2
366 . 1 1 46 46 ASP HB2 H 1 2.610 0.010 . 1 . . . A 46 ASP HB2 . 25807 2
367 . 1 1 46 46 ASP HB3 H 1 2.273 0.010 . 1 . . . A 46 ASP HB3 . 25807 2
368 . 1 1 46 46 ASP C C 13 174.506 0.100 . 1 . . . A 46 ASP C . 25807 2
369 . 1 1 46 46 ASP CA C 13 51.710 0.100 . 1 . . . A 46 ASP CA . 25807 2
370 . 1 1 46 46 ASP N N 15 128.397 0.100 . 1 . . . A 46 ASP N . 25807 2
371 . 1 1 47 47 ASP H H 1 8.647 0.010 . 1 . . . A 47 ASP H . 25807 2
372 . 1 1 47 47 ASP HA H 1 4.144 0.010 . 1 . . . A 47 ASP HA . 25807 2
373 . 1 1 47 47 ASP HB2 H 1 2.529 0.010 . 1 . . . A 47 ASP HB2 . 25807 2
374 . 1 1 47 47 ASP HB3 H 1 2.854 0.010 . 1 . . . A 47 ASP HB3 . 25807 2
375 . 1 1 47 47 ASP C C 13 178.168 0.100 . 1 . . . A 47 ASP C . 25807 2
376 . 1 1 47 47 ASP CA C 13 56.303 0.100 . 1 . . . A 47 ASP CA . 25807 2
377 . 1 1 47 47 ASP N N 15 125.014 0.100 . 1 . . . A 47 ASP N . 25807 2
378 . 1 1 48 48 ALA H H 1 8.398 0.010 . 1 . . . A 48 ALA H . 25807 2
379 . 1 1 48 48 ALA HA H 1 4.604 0.010 . 1 . . . A 48 ALA HA . 25807 2
380 . 1 1 48 48 ALA HB1 H 1 1.519 0.010 . 1 . . . A 48 ALA HB1 . 25807 2
381 . 1 1 48 48 ALA HB2 H 1 1.519 0.010 . 1 . . . A 48 ALA HB2 . 25807 2
382 . 1 1 48 48 ALA HB3 H 1 1.519 0.010 . 1 . . . A 48 ALA HB3 . 25807 2
383 . 1 1 48 48 ALA C C 13 179.956 0.100 . 1 . . . A 48 ALA C . 25807 2
384 . 1 1 48 48 ALA CA C 13 51.711 0.100 . 1 . . . A 48 ALA CA . 25807 2
385 . 1 1 48 48 ALA N N 15 119.935 0.100 . 1 . . . A 48 ALA N . 25807 2
386 . 1 1 49 49 THR H H 1 7.051 0.010 . 1 . . . A 49 THR H . 25807 2
387 . 1 1 49 49 THR HA H 1 4.418 0.010 . 1 . . . A 49 THR HA . 25807 2
388 . 1 1 49 49 THR HB H 1 4.418 0.010 . 1 . . . A 49 THR HB . 25807 2
389 . 1 1 49 49 THR HG21 H 1 1.088 0.010 . 1 . . . A 49 THR HG21 . 25807 2
390 . 1 1 49 49 THR HG22 H 1 1.088 0.010 . 1 . . . A 49 THR HG22 . 25807 2
391 . 1 1 49 49 THR HG23 H 1 1.088 0.010 . 1 . . . A 49 THR HG23 . 25807 2
392 . 1 1 49 49 THR C C 13 175.263 0.100 . 1 . . . A 49 THR C . 25807 2
393 . 1 1 49 49 THR CA C 13 60.337 0.100 . 1 . . . A 49 THR CA . 25807 2
394 . 1 1 49 49 THR CG2 C 13 21.016 0.100 . 1 . . . A 49 THR CG2 . 25807 2
395 . 1 1 49 49 THR N N 15 103.249 0.100 . 1 . . . A 49 THR N . 25807 2
396 . 1 1 50 50 LYS H H 1 7.910 0.010 . 1 . . . A 50 LYS H . 25807 2
397 . 1 1 50 50 LYS HA H 1 4.227 0.010 . 1 . . . A 50 LYS HA . 25807 2
398 . 1 1 50 50 LYS HB2 H 1 2.063 0.010 . 1 . . . A 50 LYS HB2 . 25807 2
399 . 1 1 50 50 LYS HB3 H 1 2.127 0.010 . 1 . . . A 50 LYS HB3 . 25807 2
400 . 1 1 50 50 LYS C C 13 175.087 0.100 . 1 . . . A 50 LYS C . 25807 2
401 . 1 1 50 50 LYS CA C 13 56.210 0.100 . 1 . . . A 50 LYS CA . 25807 2
402 . 1 1 50 50 LYS N N 15 123.183 0.100 . 1 . . . A 50 LYS N . 25807 2
403 . 1 1 51 51 THR H H 1 7.452 0.010 . 1 . . . A 51 THR H . 25807 2
404 . 1 1 51 51 THR HA H 1 5.520 0.010 . 1 . . . A 51 THR HA . 25807 2
405 . 1 1 51 51 THR HB H 1 3.775 0.010 . 1 . . . A 51 THR HB . 25807 2
406 . 1 1 51 51 THR HG21 H 1 0.996 0.010 . 1 . . . A 51 THR HG21 . 25807 2
407 . 1 1 51 51 THR HG22 H 1 0.996 0.010 . 1 . . . A 51 THR HG22 . 25807 2
408 . 1 1 51 51 THR HG23 H 1 0.996 0.010 . 1 . . . A 51 THR HG23 . 25807 2
409 . 1 1 51 51 THR C C 13 175.017 0.100 . 1 . . . A 51 THR C . 25807 2
410 . 1 1 51 51 THR CA C 13 62.136 0.100 . 1 . . . A 51 THR CA . 25807 2
411 . 1 1 51 51 THR CG2 C 13 20.883 0.100 . 1 . . . A 51 THR CG2 . 25807 2
412 . 1 1 51 51 THR N N 15 111.246 0.100 . 1 . . . A 51 THR N . 25807 2
413 . 1 1 52 52 PHE H H 1 10.443 0.010 . 1 . . . A 52 PHE H . 25807 2
414 . 1 1 52 52 PHE HA H 1 5.662 0.010 . 1 . . . A 52 PHE HA . 25807 2
415 . 1 1 52 52 PHE HB2 H 1 3.235 0.010 . 1 . . . A 52 PHE HB2 . 25807 2
416 . 1 1 52 52 PHE HB3 H 1 3.287 0.010 . 1 . . . A 52 PHE HB3 . 25807 2
417 . 1 1 52 52 PHE C C 13 174.387 0.100 . 1 . . . A 52 PHE C . 25807 2
418 . 1 1 52 52 PHE CA C 13 57.281 0.100 . 1 . . . A 52 PHE CA . 25807 2
419 . 1 1 52 52 PHE N N 15 131.348 0.100 . 1 . . . A 52 PHE N . 25807 2
420 . 1 1 53 53 THR H H 1 9.222 0.010 . 1 . . . A 53 THR H . 25807 2
421 . 1 1 53 53 THR HA H 1 5.302 0.010 . 1 . . . A 53 THR HA . 25807 2
422 . 1 1 53 53 THR HB H 1 3.822 0.010 . 1 . . . A 53 THR HB . 25807 2
423 . 1 1 53 53 THR HG21 H 1 0.959 0.010 . 1 . . . A 53 THR HG21 . 25807 2
424 . 1 1 53 53 THR HG22 H 1 0.959 0.010 . 1 . . . A 53 THR HG22 . 25807 2
425 . 1 1 53 53 THR HG23 H 1 0.959 0.010 . 1 . . . A 53 THR HG23 . 25807 2
426 . 1 1 53 53 THR C C 13 172.484 0.100 . 1 . . . A 53 THR C . 25807 2
427 . 1 1 53 53 THR CA C 13 61.310 0.100 . 1 . . . A 53 THR CA . 25807 2
428 . 1 1 53 53 THR CG2 C 13 20.381 0.100 . 1 . . . A 53 THR CG2 . 25807 2
429 . 1 1 53 53 THR N N 15 117.688 0.100 . 1 . . . A 53 THR N . 25807 2
430 . 1 1 54 54 VAL H H 1 8.309 0.010 . 1 . . . A 54 VAL H . 25807 2
431 . 1 1 54 54 VAL HA H 1 4.485 0.010 . 1 . . . A 54 VAL HA . 25807 2
432 . 1 1 54 54 VAL HB H 1 -0.354 0.010 . 1 . . . A 54 VAL HB . 25807 2
433 . 1 1 54 54 VAL HG11 H 1 0.392 0.010 . 1 . . . A 54 VAL HG11 . 25807 2
434 . 1 1 54 54 VAL HG12 H 1 0.392 0.010 . 1 . . . A 54 VAL HG12 . 25807 2
435 . 1 1 54 54 VAL HG13 H 1 0.392 0.010 . 1 . . . A 54 VAL HG13 . 25807 2
436 . 1 1 54 54 VAL HG21 H 1 -0.302 0.010 . 1 . . . A 54 VAL HG21 . 25807 2
437 . 1 1 54 54 VAL HG22 H 1 -0.302 0.010 . 1 . . . A 54 VAL HG22 . 25807 2
438 . 1 1 54 54 VAL HG23 H 1 -0.302 0.010 . 1 . . . A 54 VAL HG23 . 25807 2
439 . 1 1 54 54 VAL C C 13 173.096 0.100 . 1 . . . A 54 VAL C . 25807 2
440 . 1 1 54 54 VAL CA C 13 57.823 0.100 . 1 . . . A 54 VAL CA . 25807 2
441 . 1 1 54 54 VAL CG1 C 13 20.092 0.100 . 1 . . . A 54 VAL CG1 . 25807 2
442 . 1 1 54 54 VAL CG2 C 13 20.812 0.100 . 1 . . . A 54 VAL CG2 . 25807 2
443 . 1 1 54 54 VAL N N 15 123.201 0.100 . 1 . . . A 54 VAL N . 25807 2
444 . 1 1 55 55 THR H H 1 8.394 0.010 . 1 . . . A 55 THR H . 25807 2
445 . 1 1 55 55 THR HA H 1 4.722 0.010 . 1 . . . A 55 THR HA . 25807 2
446 . 1 1 55 55 THR HB H 1 3.809 0.010 . 1 . . . A 55 THR HB . 25807 2
447 . 1 1 55 55 THR HG21 H 1 1.259 0.010 . 1 . . . A 55 THR HG21 . 25807 2
448 . 1 1 55 55 THR HG22 H 1 1.259 0.010 . 1 . . . A 55 THR HG22 . 25807 2
449 . 1 1 55 55 THR HG23 H 1 1.259 0.010 . 1 . . . A 55 THR HG23 . 25807 2
450 . 1 1 55 55 THR C C 13 174.262 0.100 . 1 . . . A 55 THR C . 25807 2
451 . 1 1 55 55 THR CA C 13 61.263 0.100 . 1 . . . A 55 THR CA . 25807 2
452 . 1 1 55 55 THR CG2 C 13 21.088 0.100 . 1 . . . A 55 THR CG2 . 25807 2
453 . 1 1 55 55 THR N N 15 124.206 0.100 . 1 . . . A 55 THR N . 25807 2
454 . 1 1 56 56 GLU H H 1 7.944 0.010 . 1 . . . A 56 GLU H . 25807 2
455 . 1 1 56 56 GLU HA H 1 4.318 0.010 . 1 . . . A 56 GLU HA . 25807 2
456 . 1 1 56 56 GLU HB2 H 1 2.183 0.010 . 1 . . . A 56 GLU HB2 . 25807 2
457 . 1 1 56 56 GLU HB3 H 1 1.975 0.010 . 1 . . . A 56 GLU HB3 . 25807 2
458 . 1 1 56 56 GLU CA C 13 58.149 0.100 . 1 . . . A 56 GLU CA . 25807 2
459 . 1 1 56 56 GLU N N 15 133.769 0.100 . 1 . . . A 56 GLU N . 25807 2
stop_
save_