data_4211
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4211
_Entry.Title
;
Ragweed pollen allergen from Ambrosia trifida V
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 1998-04-25
_Entry.Accession_date 1998-04-25
_Entry.Last_release_date 2007-06-19
_Entry.Original_release_date 2007-06-19
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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.Entry_ID
1 G. Warren . L. . 4211
2 C. Tuner . J. . 4211
3 G. Petsko . A. . 4211
4 A. Brunger . T. . 4211
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 4211
coupling_constants 1 4211
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 253 4211
'coupling constants' 32 4211
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 . . 2007-06-19 1998-04-25 original author . 4211
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4211
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title 'A highly precise solution 1H NMR structure of ragweed allergen Amb. t. V'
_Citation.Status submitted
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 G. Warren . L. . 4211 1
2 C. Turner . J. . 4211 1
3 G. Petsko . A. . 4211 1
4 A. Brunger . T. . 4211 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'protein allergen' 4211 1
'small highly disulfide bonded' 4211 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_Amb5
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_Amb5
_Assembly.Entry_ID 4211
_Assembly.ID 1
_Assembly.Name 'giant ragweed allergen 5'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_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 'all disulfide bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 4211 1
stop_
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 'giant ragweed allergen 5' 1 $Amb5 . . . native . . . . . 4211 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . 4211 1
2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 4211 1
3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 28 28 SG . . . . . . . . . . 4211 1
4 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 4211 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
AMB5 abbreviation 4211 1
'giant ragweed allergen 5' system 4211 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_Amb5
_Entity.Sf_category entity
_Entity.Sf_framecode Amb5
_Entity.Entry_ID 4211
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'giant ragweed allergen 5'
_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
;
DDGLCYEGTNCGKVGKYCCS
PIGKYCVCYDSKAICNKNCT
;
_Entity.Polymer_seq_one_letter_code
;
DDGLCYEGTNCGKVGKYCCS
PIGKYCVCYDSKAICNKNCT
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 40
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-24
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 1BBG . "Ragweed Pollen Allergen From Ambrosia Trifida V, Nmr, Minimized Average Structure" . . . . . 100.00 40 100.00 100.00 7.45e-18 . . . . 4211 1
2 no PDB 2BBG . "Ragweed Pollen Allergen From Ambrosia Trifida V, Nmr, 30 Structures" . . . . . 100.00 40 100.00 100.00 7.45e-18 . . . . 4211 1
3 no PDB 3BBG . "Multi-Conformer Structure Of Ragweed Pollen Allergen From Ambrosia Trifida V, Nmr, 2 Structures" . . . . . 100.00 40 100.00 100.00 7.45e-18 . . . . 4211 1
4 no EMBL CAA39726 . "Amb t V allergen [Ambrosia trifida]" . . . . . 100.00 73 100.00 100.00 5.50e-19 . . . . 4211 1
5 no GB AAB02877 . "MHC class II antigen [Ambrosia trifida]" . . . . . 100.00 73 100.00 100.00 5.50e-19 . . . . 4211 1
6 no SP P10414 . "RecName: Full=Pollen allergen Amb t 5; AltName: Full=Allergen Amb t V; AltName: Full=Allergen Ra5G; AltName: Allergen=Amb t 5; " . . . . . 100.00 73 100.00 100.00 5.50e-19 . . . . 4211 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'giant ragweed allergen 5' common 4211 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 . ASP . 4211 1
2 . ASP . 4211 1
3 . GLY . 4211 1
4 . LEU . 4211 1
5 . CYS . 4211 1
6 . TYR . 4211 1
7 . GLU . 4211 1
8 . GLY . 4211 1
9 . THR . 4211 1
10 . ASN . 4211 1
11 . CYS . 4211 1
12 . GLY . 4211 1
13 . LYS . 4211 1
14 . VAL . 4211 1
15 . GLY . 4211 1
16 . LYS . 4211 1
17 . TYR . 4211 1
18 . CYS . 4211 1
19 . CYS . 4211 1
20 . SER . 4211 1
21 . PRO . 4211 1
22 . ILE . 4211 1
23 . GLY . 4211 1
24 . LYS . 4211 1
25 . TYR . 4211 1
26 . CYS . 4211 1
27 . VAL . 4211 1
28 . CYS . 4211 1
29 . TYR . 4211 1
30 . ASP . 4211 1
31 . SER . 4211 1
32 . LYS . 4211 1
33 . ALA . 4211 1
34 . ILE . 4211 1
35 . CYS . 4211 1
36 . ASN . 4211 1
37 . LYS . 4211 1
38 . ASN . 4211 1
39 . CYS . 4211 1
40 . THR . 4211 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
. ASP 1 1 4211 1
. ASP 2 2 4211 1
. GLY 3 3 4211 1
. LEU 4 4 4211 1
. CYS 5 5 4211 1
. TYR 6 6 4211 1
. GLU 7 7 4211 1
. GLY 8 8 4211 1
. THR 9 9 4211 1
. ASN 10 10 4211 1
. CYS 11 11 4211 1
. GLY 12 12 4211 1
. LYS 13 13 4211 1
. VAL 14 14 4211 1
. GLY 15 15 4211 1
. LYS 16 16 4211 1
. TYR 17 17 4211 1
. CYS 18 18 4211 1
. CYS 19 19 4211 1
. SER 20 20 4211 1
. PRO 21 21 4211 1
. ILE 22 22 4211 1
. GLY 23 23 4211 1
. LYS 24 24 4211 1
. TYR 25 25 4211 1
. CYS 26 26 4211 1
. VAL 27 27 4211 1
. CYS 28 28 4211 1
. TYR 29 29 4211 1
. ASP 30 30 4211 1
. SER 31 31 4211 1
. LYS 32 32 4211 1
. ALA 33 33 4211 1
. ILE 34 34 4211 1
. CYS 35 35 4211 1
. ASN 36 36 4211 1
. LYS 37 37 4211 1
. ASN 38 38 4211 1
. CYS 39 39 4211 1
. THR 40 40 4211 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 4211
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $Amb5 . 4214 organism . 'Ambrosia trifida' 'giant ragweed' . . Eukaryota Viridiplantae Ambrosia trifida . . . . pollen . . . . . . . . . . . . . . . . 4211 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 4211
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $Amb5 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4211 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4211
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 'giant ragweed allergen 5' . . . 1 $Amb5 . . 7.8 . . mM . . . . 4211 1
2 acetate . . . . . . . 50 . . mM . . . . 4211 1
3 NaN3 . . . . . . . 1 . . mM . . . . 4211 1
4 EDTA . . . . . . . 11 . . mM . . . . 4211 1
5 D2O . . . . . . . 10 . . % . . . . 4211 1
6 H2O . . . . . . . 90 . . % . . . . 4211 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 4211
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 'giant ragweed allergen 5' . . . 1 $Amb5 . . 7.8 . . mM . . . . 4211 2
2 acetate . . . . . . . 50 . . mM . . . . 4211 2
3 NaN3 . . . . . . . 1 . . mM . . . . 4211 2
4 EDTA . . . . . . . 11 . . mM . . . . 4211 2
5 D2O . . . . . . . 99.9 . . % . . . . 4211 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 4211
_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
pH 4.0 . n/a 4211 1
temperature 293 . K 4211 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer1
_NMR_spectrometer.Entry_ID 4211
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer 'Francis Bitter Magnet Laboratory'
_NMR_spectrometer.Model 'home built'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 501.9
save_
save_NMR_spectrometer2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer2
_NMR_spectrometer.Entry_ID 4211
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer 'Francis Bitter Magnet Laboratory'
_NMR_spectrometer.Model 'home built'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 591.1
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4211
_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 NMR_spectrometer1 'Francis Bitter Magnet Laboratory' 'home built' . 501.9 . . . 4211 1
2 NMR_spectrometer2 'Francis Bitter Magnet Laboratory' 'home built' . 591.1 . . . 4211 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 4211
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 . . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4211 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_ref
_Chem_shift_reference.Entry_ID 4211
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct . internal . . 1 $entry_citation . . 1 $entry_citation 4211 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_chem_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_set_1
_Assigned_chem_shift_list.Entry_ID 4211
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 4211 1
. . 2 $sample_2 . 4211 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 1 1 ASP HA H 1 4.24 . . 1 . . . . . . . . 4211 1
2 . 1 1 1 1 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 4211 1
3 . 1 1 1 1 ASP HB3 H 1 2.80 . . 2 . . . . . . . . 4211 1
4 . 1 1 2 2 ASP H H 1 8.03 . . 1 . . . . . . . . 4211 1
5 . 1 1 2 2 ASP HA H 1 4.13 . . 1 . . . . . . . . 4211 1
6 . 1 1 2 2 ASP HB2 H 1 1.47 . . 1 . . . . . . . . 4211 1
7 . 1 1 2 2 ASP HB3 H 1 0.92 . . 1 . . . . . . . . 4211 1
8 . 1 1 3 3 GLY H H 1 8.27 . . 1 . . . . . . . . 4211 1
9 . 1 1 3 3 GLY HA2 H 1 3.98 . . 1 . . . . . . . . 4211 1
10 . 1 1 3 3 GLY HA3 H 1 3.98 . . 1 . . . . . . . . 4211 1
11 . 1 1 4 4 LEU H H 1 8.28 . . 1 . . . . . . . . 4211 1
12 . 1 1 4 4 LEU HA H 1 4.44 . . 1 . . . . . . . . 4211 1
13 . 1 1 4 4 LEU HB2 H 1 1.66 . . 1 . . . . . . . . 4211 1
14 . 1 1 4 4 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 4211 1
15 . 1 1 4 4 LEU HG H 1 1.66 . . 1 . . . . . . . . 4211 1
16 . 1 1 4 4 LEU HD11 H 1 0.89 . . 2 . . . . . . . . 4211 1
17 . 1 1 4 4 LEU HD12 H 1 0.89 . . 2 . . . . . . . . 4211 1
18 . 1 1 4 4 LEU HD13 H 1 0.89 . . 2 . . . . . . . . 4211 1
19 . 1 1 4 4 LEU HD21 H 1 0.92 . . 2 . . . . . . . . 4211 1
20 . 1 1 4 4 LEU HD22 H 1 0.92 . . 2 . . . . . . . . 4211 1
21 . 1 1 4 4 LEU HD23 H 1 0.92 . . 2 . . . . . . . . 4211 1
22 . 1 1 5 5 CYS H H 1 8.45 . . 1 . . . . . . . . 4211 1
23 . 1 1 5 5 CYS HA H 1 5.32 . . 1 . . . . . . . . 4211 1
24 . 1 1 5 5 CYS HB2 H 1 2.73 . . 1 . . . . . . . . 4211 1
25 . 1 1 5 5 CYS HB3 H 1 3.51 . . 1 . . . . . . . . 4211 1
26 . 1 1 6 6 TYR H H 1 8.93 . . 1 . . . . . . . . 4211 1
27 . 1 1 6 6 TYR HA H 1 5.08 . . 1 . . . . . . . . 4211 1
28 . 1 1 6 6 TYR HB2 H 1 3.10 . . 1 . . . . . . . . 4211 1
29 . 1 1 6 6 TYR HB3 H 1 2.99 . . 1 . . . . . . . . 4211 1
30 . 1 1 6 6 TYR HD1 H 1 7.09 . . 1 . . . . . . . . 4211 1
31 . 1 1 6 6 TYR HD2 H 1 7.09 . . 1 . . . . . . . . 4211 1
32 . 1 1 6 6 TYR HE1 H 1 6.79 . . 1 . . . . . . . . 4211 1
33 . 1 1 6 6 TYR HE2 H 1 6.79 . . 1 . . . . . . . . 4211 1
34 . 1 1 7 7 GLU H H 1 9.02 . . 1 . . . . . . . . 4211 1
35 . 1 1 7 7 GLU HA H 1 3.55 . . 1 . . . . . . . . 4211 1
36 . 1 1 7 7 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 4211 1
37 . 1 1 7 7 GLU HB3 H 1 1.77 . . 1 . . . . . . . . 4211 1
38 . 1 1 7 7 GLU HG2 H 1 2.54 . . 1 . . . . . . . . 4211 1
39 . 1 1 7 7 GLU HG3 H 1 2.06 . . 1 . . . . . . . . 4211 1
40 . 1 1 8 8 GLY H H 1 8.39 . . 1 . . . . . . . . 4211 1
41 . 1 1 8 8 GLY HA2 H 1 3.64 . . 1 . . . . . . . . 4211 1
42 . 1 1 8 8 GLY HA3 H 1 3.76 . . 1 . . . . . . . . 4211 1
43 . 1 1 9 9 THR H H 1 8.88 . . 1 . . . . . . . . 4211 1
44 . 1 1 9 9 THR HA H 1 3.67 . . 1 . . . . . . . . 4211 1
45 . 1 1 9 9 THR HB H 1 4.17 . . 1 . . . . . . . . 4211 1
46 . 1 1 9 9 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4211 1
47 . 1 1 9 9 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4211 1
48 . 1 1 9 9 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4211 1
49 . 1 1 10 10 ASN H H 1 9.00 . . 1 . . . . . . . . 4211 1
50 . 1 1 10 10 ASN HA H 1 4.59 . . 1 . . . . . . . . 4211 1
51 . 1 1 10 10 ASN HB2 H 1 2.84 . . 1 . . . . . . . . 4211 1
52 . 1 1 10 10 ASN HB3 H 1 2.77 . . 1 . . . . . . . . 4211 1
53 . 1 1 10 10 ASN HD21 H 1 6.95 . . 1 . . . . . . . . 4211 1
54 . 1 1 10 10 ASN HD22 H 1 7.35 . . 1 . . . . . . . . 4211 1
55 . 1 1 11 11 CYS H H 1 7.89 . . 1 . . . . . . . . 4211 1
56 . 1 1 11 11 CYS HA H 1 4.85 . . 1 . . . . . . . . 4211 1
57 . 1 1 11 11 CYS HB2 H 1 2.84 . . 1 . . . . . . . . 4211 1
58 . 1 1 11 11 CYS HB3 H 1 3.28 . . 1 . . . . . . . . 4211 1
59 . 1 1 12 12 GLY H H 1 8.11 . . 1 . . . . . . . . 4211 1
60 . 1 1 12 12 GLY HA2 H 1 3.78 . . 1 . . . . . . . . 4211 1
61 . 1 1 12 12 GLY HA3 H 1 4.15 . . 1 . . . . . . . . 4211 1
62 . 1 1 13 13 LYS H H 1 7.63 . . 1 . . . . . . . . 4211 1
63 . 1 1 13 13 LYS HA H 1 4.58 . . 1 . . . . . . . . 4211 1
64 . 1 1 13 13 LYS HB2 H 1 1.55 . . 1 . . . . . . . . 4211 1
65 . 1 1 13 13 LYS HB3 H 1 1.37 . . 1 . . . . . . . . 4211 1
66 . 1 1 13 13 LYS HG2 H 1 1.07 . . 1 . . . . . . . . 4211 1
67 . 1 1 13 13 LYS HG3 H 1 1.07 . . 1 . . . . . . . . 4211 1
68 . 1 1 13 13 LYS HD2 H 1 1.28 . . 1 . . . . . . . . 4211 1
69 . 1 1 13 13 LYS HD3 H 1 1.28 . . 1 . . . . . . . . 4211 1
70 . 1 1 13 13 LYS HE2 H 1 2.86 . . 1 . . . . . . . . 4211 1
71 . 1 1 13 13 LYS HE3 H 1 2.86 . . 1 . . . . . . . . 4211 1
72 . 1 1 14 14 VAL H H 1 8.03 . . 1 . . . . . . . . 4211 1
73 . 1 1 14 14 VAL HA H 1 3.55 . . 1 . . . . . . . . 4211 1
74 . 1 1 14 14 VAL HB H 1 1.89 . . 1 . . . . . . . . 4211 1
75 . 1 1 14 14 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4211 1
76 . 1 1 14 14 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4211 1
77 . 1 1 14 14 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4211 1
78 . 1 1 14 14 VAL HG21 H 1 0.90 . . 2 . . . . . . . . 4211 1
79 . 1 1 14 14 VAL HG22 H 1 0.90 . . 2 . . . . . . . . 4211 1
80 . 1 1 14 14 VAL HG23 H 1 0.90 . . 2 . . . . . . . . 4211 1
81 . 1 1 15 15 GLY H H 1 9.27 . . 1 . . . . . . . . 4211 1
82 . 1 1 15 15 GLY HA2 H 1 3.69 . . 1 . . . . . . . . 4211 1
83 . 1 1 15 15 GLY HA3 H 1 4.22 . . 1 . . . . . . . . 4211 1
84 . 1 1 16 16 LYS H H 1 7.48 . . 1 . . . . . . . . 4211 1
85 . 1 1 16 16 LYS HA H 1 4.69 . . 1 . . . . . . . . 4211 1
86 . 1 1 16 16 LYS HB2 H 1 1.70 . . 1 . . . . . . . . 4211 1
87 . 1 1 16 16 LYS HB3 H 1 2.00 . . 1 . . . . . . . . 4211 1
88 . 1 1 16 16 LYS HG2 H 1 1.15 . . 1 . . . . . . . . 4211 1
89 . 1 1 16 16 LYS HG3 H 1 1.26 . . 1 . . . . . . . . 4211 1
90 . 1 1 16 16 LYS HD2 H 1 1.36 . . 1 . . . . . . . . 4211 1
91 . 1 1 16 16 LYS HD3 H 1 1.36 . . 1 . . . . . . . . 4211 1
92 . 1 1 16 16 LYS HE2 H 1 2.78 . . 1 . . . . . . . . 4211 1
93 . 1 1 16 16 LYS HE3 H 1 2.78 . . 1 . . . . . . . . 4211 1
94 . 1 1 17 17 TYR H H 1 8.40 . . 1 . . . . . . . . 4211 1
95 . 1 1 17 17 TYR HA H 1 4.77 . . 1 . . . . . . . . 4211 1
96 . 1 1 17 17 TYR HB2 H 1 2.38 . . 1 . . . . . . . . 4211 1
97 . 1 1 17 17 TYR HB3 H 1 2.55 . . 1 . . . . . . . . 4211 1
98 . 1 1 17 17 TYR HD1 H 1 6.70 . . 1 . . . . . . . . 4211 1
99 . 1 1 17 17 TYR HD2 H 1 6.70 . . 1 . . . . . . . . 4211 1
100 . 1 1 17 17 TYR HE1 H 1 6.85 . . 1 . . . . . . . . 4211 1
101 . 1 1 17 17 TYR HE2 H 1 6.85 . . 1 . . . . . . . . 4211 1
102 . 1 1 18 18 CYS H H 1 9.44 . . 1 . . . . . . . . 4211 1
103 . 1 1 18 18 CYS HA H 1 5.74 . . 1 . . . . . . . . 4211 1
104 . 1 1 18 18 CYS HB2 H 1 2.76 . . 1 . . . . . . . . 4211 1
105 . 1 1 18 18 CYS HB3 H 1 2.32 . . 1 . . . . . . . . 4211 1
106 . 1 1 19 19 CYS H H 1 9.31 . . 1 . . . . . . . . 4211 1
107 . 1 1 19 19 CYS HA H 1 5.04 . . 1 . . . . . . . . 4211 1
108 . 1 1 19 19 CYS HB2 H 1 3.35 . . 1 . . . . . . . . 4211 1
109 . 1 1 19 19 CYS HB3 H 1 3.09 . . 1 . . . . . . . . 4211 1
110 . 1 1 20 20 SER H H 1 9.27 . . 1 . . . . . . . . 4211 1
111 . 1 1 20 20 SER HA H 1 5.10 . . 1 . . . . . . . . 4211 1
112 . 1 1 20 20 SER HB2 H 1 4.12 . . 1 . . . . . . . . 4211 1
113 . 1 1 20 20 SER HB3 H 1 4.24 . . 1 . . . . . . . . 4211 1
114 . 1 1 21 21 PRO HA H 1 4.61 . . 1 . . . . . . . . 4211 1
115 . 1 1 21 21 PRO HB2 H 1 2.36 . . 1 . . . . . . . . 4211 1
116 . 1 1 21 21 PRO HB3 H 1 1.99 . . 1 . . . . . . . . 4211 1
117 . 1 1 21 21 PRO HG2 H 1 2.10 . . 1 . . . . . . . . 4211 1
118 . 1 1 21 21 PRO HG3 H 1 1.85 . . 1 . . . . . . . . 4211 1
119 . 1 1 21 21 PRO HD2 H 1 3.55 . . 2 . . . . . . . . 4211 1
120 . 1 1 21 21 PRO HD3 H 1 3.49 . . 2 . . . . . . . . 4211 1
121 . 1 1 22 22 ILE H H 1 8.16 . . 1 . . . . . . . . 4211 1
122 . 1 1 22 22 ILE HA H 1 3.90 . . 1 . . . . . . . . 4211 1
123 . 1 1 22 22 ILE HB H 1 1.81 . . 1 . . . . . . . . 4211 1
124 . 1 1 22 22 ILE HG12 H 1 1.60 . . 1 . . . . . . . . 4211 1
125 . 1 1 22 22 ILE HG13 H 1 1.60 . . 1 . . . . . . . . 4211 1
126 . 1 1 22 22 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 4211 1
127 . 1 1 22 22 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 4211 1
128 . 1 1 22 22 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 4211 1
129 . 1 1 22 22 ILE HD11 H 1 1.26 . . 1 . . . . . . . . 4211 1
130 . 1 1 22 22 ILE HD12 H 1 1.26 . . 1 . . . . . . . . 4211 1
131 . 1 1 22 22 ILE HD13 H 1 1.26 . . 1 . . . . . . . . 4211 1
132 . 1 1 23 23 GLY H H 1 8.69 . . 1 . . . . . . . . 4211 1
133 . 1 1 23 23 GLY HA2 H 1 4.18 . . 1 . . . . . . . . 4211 1
134 . 1 1 23 23 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4211 1
135 . 1 1 24 24 LYS H H 1 8.48 . . 1 . . . . . . . . 4211 1
136 . 1 1 24 24 LYS HA H 1 4.64 . . 1 . . . . . . . . 4211 1
137 . 1 1 24 24 LYS HB2 H 1 1.44 . . 1 . . . . . . . . 4211 1
138 . 1 1 24 24 LYS HB3 H 1 1.34 . . 1 . . . . . . . . 4211 1
139 . 1 1 24 24 LYS HG2 H 1 1.77 . . 1 . . . . . . . . 4211 1
140 . 1 1 24 24 LYS HG3 H 1 1.77 . . 1 . . . . . . . . 4211 1
141 . 1 1 24 24 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4211 1
142 . 1 1 24 24 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4211 1
143 . 1 1 24 24 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 4211 1
144 . 1 1 24 24 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 4211 1
145 . 1 1 24 24 LYS HZ1 H 1 7.59 . . 2 . . . . . . . . 4211 1
146 . 1 1 24 24 LYS HZ2 H 1 7.59 . . 2 . . . . . . . . 4211 1
147 . 1 1 24 24 LYS HZ3 H 1 7.59 . . 2 . . . . . . . . 4211 1
148 . 1 1 25 25 TYR H H 1 7.90 . . 1 . . . . . . . . 4211 1
149 . 1 1 25 25 TYR HA H 1 4.86 . . 1 . . . . . . . . 4211 1
150 . 1 1 25 25 TYR HB2 H 1 2.93 . . 1 . . . . . . . . 4211 1
151 . 1 1 25 25 TYR HB3 H 1 2.93 . . 1 . . . . . . . . 4211 1
152 . 1 1 25 25 TYR HD1 H 1 7.10 . . 1 . . . . . . . . 4211 1
153 . 1 1 25 25 TYR HD2 H 1 7.10 . . 1 . . . . . . . . 4211 1
154 . 1 1 25 25 TYR HE1 H 1 6.79 . . 1 . . . . . . . . 4211 1
155 . 1 1 25 25 TYR HE2 H 1 6.79 . . 1 . . . . . . . . 4211 1
156 . 1 1 26 26 CYS H H 1 8.24 . . 1 . . . . . . . . 4211 1
157 . 1 1 26 26 CYS HA H 1 3.89 . . 1 . . . . . . . . 4211 1
158 . 1 1 26 26 CYS HB2 H 1 3.17 . . 1 . . . . . . . . 4211 1
159 . 1 1 26 26 CYS HB3 H 1 2.71 . . 1 . . . . . . . . 4211 1
160 . 1 1 27 27 VAL H H 1 8.77 . . 1 . . . . . . . . 4211 1
161 . 1 1 27 27 VAL HA H 1 3.99 . . 1 . . . . . . . . 4211 1
162 . 1 1 27 27 VAL HB H 1 2.21 . . 1 . . . . . . . . 4211 1
163 . 1 1 27 27 VAL HG11 H 1 0.84 . . 2 . . . . . . . . 4211 1
164 . 1 1 27 27 VAL HG12 H 1 0.84 . . 2 . . . . . . . . 4211 1
165 . 1 1 27 27 VAL HG13 H 1 0.84 . . 2 . . . . . . . . 4211 1
166 . 1 1 27 27 VAL HG21 H 1 0.82 . . 2 . . . . . . . . 4211 1
167 . 1 1 27 27 VAL HG22 H 1 0.82 . . 2 . . . . . . . . 4211 1
168 . 1 1 27 27 VAL HG23 H 1 0.82 . . 2 . . . . . . . . 4211 1
169 . 1 1 28 28 CYS H H 1 8.29 . . 1 . . . . . . . . 4211 1
170 . 1 1 28 28 CYS HA H 1 5.15 . . 1 . . . . . . . . 4211 1
171 . 1 1 28 28 CYS HB2 H 1 2.83 . . 1 . . . . . . . . 4211 1
172 . 1 1 28 28 CYS HB3 H 1 2.52 . . 1 . . . . . . . . 4211 1
173 . 1 1 29 29 TYR H H 1 9.20 . . 1 . . . . . . . . 4211 1
174 . 1 1 29 29 TYR HA H 1 4.77 . . 1 . . . . . . . . 4211 1
175 . 1 1 29 29 TYR HB2 H 1 3.21 . . 1 . . . . . . . . 4211 1
176 . 1 1 29 29 TYR HB3 H 1 2.57 . . 1 . . . . . . . . 4211 1
177 . 1 1 29 29 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4211 1
178 . 1 1 29 29 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4211 1
179 . 1 1 29 29 TYR HE1 H 1 6.69 . . 1 . . . . . . . . 4211 1
180 . 1 1 29 29 TYR HE2 H 1 6.69 . . 1 . . . . . . . . 4211 1
181 . 1 1 30 30 ASP H H 1 9.06 . . 1 . . . . . . . . 4211 1
182 . 1 1 30 30 ASP HA H 1 4.61 . . 1 . . . . . . . . 4211 1
183 . 1 1 30 30 ASP HB2 H 1 2.81 . . 1 . . . . . . . . 4211 1
184 . 1 1 30 30 ASP HB3 H 1 2.61 . . 1 . . . . . . . . 4211 1
185 . 1 1 31 31 SER H H 1 7.45 . . 1 . . . . . . . . 4211 1
186 . 1 1 31 31 SER HA H 1 4.94 . . 1 . . . . . . . . 4211 1
187 . 1 1 31 31 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4211 1
188 . 1 1 31 31 SER HB3 H 1 4.20 . . 1 . . . . . . . . 4211 1
189 . 1 1 32 32 LYS H H 1 8.89 . . 1 . . . . . . . . 4211 1
190 . 1 1 32 32 LYS HA H 1 3.19 . . 1 . . . . . . . . 4211 1
191 . 1 1 32 32 LYS HB2 H 1 0.28 . . 1 . . . . . . . . 4211 1
192 . 1 1 32 32 LYS HB3 H 1 1.27 . . 1 . . . . . . . . 4211 1
193 . 1 1 32 32 LYS HG2 H 1 1.08 . . 1 . . . . . . . . 4211 1
194 . 1 1 32 32 LYS HG3 H 1 0.66 . . 1 . . . . . . . . 4211 1
195 . 1 1 32 32 LYS HD2 H 1 1.37 . . 1 . . . . . . . . 4211 1
196 . 1 1 32 32 LYS HD3 H 1 1.37 . . 1 . . . . . . . . 4211 1
197 . 1 1 32 32 LYS HE2 H 1 2.80 . . 1 . . . . . . . . 4211 1
198 . 1 1 32 32 LYS HE3 H 1 2.80 . . 1 . . . . . . . . 4211 1
199 . 1 1 33 33 ALA H H 1 8.34 . . 1 . . . . . . . . 4211 1
200 . 1 1 33 33 ALA HA H 1 4.03 . . 1 . . . . . . . . 4211 1
201 . 1 1 33 33 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 4211 1
202 . 1 1 33 33 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 4211 1
203 . 1 1 33 33 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 4211 1
204 . 1 1 34 34 ILE H H 1 7.58 . . 1 . . . . . . . . 4211 1
205 . 1 1 34 34 ILE HA H 1 3.50 . . 1 . . . . . . . . 4211 1
206 . 1 1 34 34 ILE HB H 1 1.62 . . 1 . . . . . . . . 4211 1
207 . 1 1 34 34 ILE HG12 H 1 1.54 . . 2 . . . . . . . . 4211 1
208 . 1 1 34 34 ILE HG13 H 1 1.06 . . 2 . . . . . . . . 4211 1
209 . 1 1 34 34 ILE HG21 H 1 1.06 . . 1 . . . . . . . . 4211 1
210 . 1 1 34 34 ILE HG22 H 1 1.06 . . 1 . . . . . . . . 4211 1
211 . 1 1 34 34 ILE HG23 H 1 1.06 . . 1 . . . . . . . . 4211 1
212 . 1 1 34 34 ILE HD11 H 1 0.92 . . 1 . . . . . . . . 4211 1
213 . 1 1 34 34 ILE HD12 H 1 0.92 . . 1 . . . . . . . . 4211 1
214 . 1 1 34 34 ILE HD13 H 1 0.92 . . 1 . . . . . . . . 4211 1
215 . 1 1 35 35 CYS H H 1 7.84 . . 1 . . . . . . . . 4211 1
216 . 1 1 35 35 CYS HA H 1 3.15 . . 4 . . . . . . . . 4211 1
217 . 1 1 35 35 CYS HB2 H 1 3.15 . . 4 . . . . . . . . 4211 1
218 . 1 1 35 35 CYS HB3 H 1 3.00 . . 2 . . . . . . . . 4211 1
219 . 1 1 36 36 ASN H H 1 8.75 . . 1 . . . . . . . . 4211 1
220 . 1 1 36 36 ASN HA H 1 4.30 . . 1 . . . . . . . . 4211 1
221 . 1 1 36 36 ASN HB2 H 1 2.68 . . 1 . . . . . . . . 4211 1
222 . 1 1 36 36 ASN HB3 H 1 2.68 . . 1 . . . . . . . . 4211 1
223 . 1 1 36 36 ASN HD21 H 1 7.31 . . 2 . . . . . . . . 4211 1
224 . 1 1 36 36 ASN HD22 H 1 7.03 . . 2 . . . . . . . . 4211 1
225 . 1 1 37 37 LYS H H 1 7.31 . . 1 . . . . . . . . 4211 1
226 . 1 1 37 37 LYS HA H 1 4.07 . . 1 . . . . . . . . 4211 1
227 . 1 1 37 37 LYS HB2 H 1 1.77 . . 1 . . . . . . . . 4211 1
228 . 1 1 37 37 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 4211 1
229 . 1 1 37 37 LYS HG2 H 1 1.59 . . 1 . . . . . . . . 4211 1
230 . 1 1 37 37 LYS HG3 H 1 1.59 . . 1 . . . . . . . . 4211 1
231 . 1 1 37 37 LYS HD2 H 1 1.43 . . 1 . . . . . . . . 4211 1
232 . 1 1 37 37 LYS HD3 H 1 1.43 . . 1 . . . . . . . . 4211 1
233 . 1 1 37 37 LYS HE2 H 1 2.91 . . 1 . . . . . . . . 4211 1
234 . 1 1 37 37 LYS HE3 H 1 2.91 . . 1 . . . . . . . . 4211 1
235 . 1 1 37 37 LYS HZ1 H 1 7.53 . . 2 . . . . . . . . 4211 1
236 . 1 1 37 37 LYS HZ2 H 1 7.53 . . 2 . . . . . . . . 4211 1
237 . 1 1 37 37 LYS HZ3 H 1 7.53 . . 2 . . . . . . . . 4211 1
238 . 1 1 38 38 ASN H H 1 7.33 . . 1 . . . . . . . . 4211 1
239 . 1 1 38 38 ASN HA H 1 4.70 . . 1 . . . . . . . . 4211 1
240 . 1 1 38 38 ASN HB2 H 1 1.96 . . 1 . . . . . . . . 4211 1
241 . 1 1 38 38 ASN HB3 H 1 2.83 . . 1 . . . . . . . . 4211 1
242 . 1 1 38 38 ASN HD21 H 1 7.22 . . 1 . . . . . . . . 4211 1
243 . 1 1 38 38 ASN HD22 H 1 6.78 . . 1 . . . . . . . . 4211 1
244 . 1 1 39 39 CYS H H 1 7.99 . . 1 . . . . . . . . 4211 1
245 . 1 1 39 39 CYS HA H 1 4.98 . . 1 . . . . . . . . 4211 1
246 . 1 1 39 39 CYS HB2 H 1 2.94 . . 1 . . . . . . . . 4211 1
247 . 1 1 39 39 CYS HB3 H 1 3.18 . . 1 . . . . . . . . 4211 1
248 . 1 1 40 40 THR H H 1 7.60 . . 1 . . . . . . . . 4211 1
249 . 1 1 40 40 THR HA H 1 4.25 . . 1 . . . . . . . . 4211 1
250 . 1 1 40 40 THR HB H 1 4.26 . . 1 . . . . . . . . 4211 1
251 . 1 1 40 40 THR HG21 H 1 1.13 . . 1 . . . . . . . . 4211 1
252 . 1 1 40 40 THR HG22 H 1 1.13 . . 1 . . . . . . . . 4211 1
253 . 1 1 40 40 THR HG23 H 1 1.13 . . 1 . . . . . . . . 4211 1
stop_
save_
########################
# Coupling constants #
########################
save_J_three_bond_constraints_label
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode J_three_bond_constraints_label
_Coupling_constant_list.Entry_ID 4211
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $sample_cond_1
_Coupling_constant_list.Spectrometer_frequency_1H .
_Coupling_constant_list.Details .
_Coupling_constant_list.Text_data_format .
_Coupling_constant_list.Text_data .
loop_
_Coupling_constant_experiment.Experiment_ID
_Coupling_constant_experiment.Experiment_name
_Coupling_constant_experiment.Sample_ID
_Coupling_constant_experiment.Sample_label
_Coupling_constant_experiment.Sample_state
_Coupling_constant_experiment.Entry_ID
_Coupling_constant_experiment.Coupling_constant_list_ID
. . 1 $sample_1 . 4211 1
stop_
loop_
_Coupling_constant.ID
_Coupling_constant.Code
_Coupling_constant.Assembly_atom_ID_1
_Coupling_constant.Entity_assembly_ID_1
_Coupling_constant.Entity_ID_1
_Coupling_constant.Comp_index_ID_1
_Coupling_constant.Seq_ID_1
_Coupling_constant.Comp_ID_1
_Coupling_constant.Atom_ID_1
_Coupling_constant.Atom_type_1
_Coupling_constant.Atom_isotope_number_1
_Coupling_constant.Ambiguity_code_1
_Coupling_constant.Assembly_atom_ID_2
_Coupling_constant.Entity_assembly_ID_2
_Coupling_constant.Entity_ID_2
_Coupling_constant.Comp_index_ID_2
_Coupling_constant.Seq_ID_2
_Coupling_constant.Comp_ID_2
_Coupling_constant.Atom_ID_2
_Coupling_constant.Atom_type_2
_Coupling_constant.Atom_isotope_number_2
_Coupling_constant.Ambiguity_code_2
_Coupling_constant.Val
_Coupling_constant.Val_min
_Coupling_constant.Val_max
_Coupling_constant.Val_err
_Coupling_constant.Resonance_ID_1
_Coupling_constant.Resonance_ID_2
_Coupling_constant.Auth_entity_assembly_ID_1
_Coupling_constant.Auth_seq_ID_1
_Coupling_constant.Auth_comp_ID_1
_Coupling_constant.Auth_atom_ID_1
_Coupling_constant.Auth_entity_assembly_ID_2
_Coupling_constant.Auth_seq_ID_2
_Coupling_constant.Auth_comp_ID_2
_Coupling_constant.Auth_atom_ID_2
_Coupling_constant.Details
_Coupling_constant.Entry_ID
_Coupling_constant.Coupling_constant_list_ID
1 3JHNHA . 1 1 2 2 ASP H H . . . 1 1 2 2 ASP HA H . . 7.328 . . 0.500 . . . . . . . . . . . 4211 1
2 3JHNHA . 1 1 4 4 LEU H H . . . 1 1 4 4 LEU HA H . . 10.017 . . 1.000 . . . . . . . . . . . 4211 1
3 3JHNHA . 1 1 5 5 CYS H H . . . 1 1 5 5 CYS HA H . . 8.060 . . 0.500 . . . . . . . . . . . 4211 1
4 3JHNHA . 1 1 6 6 TYR H H . . . 1 1 6 6 TYR HA H . . 10.258 . . 1.000 . . . . . . . . . . . 4211 1
5 3JHNHA . 1 1 7 7 GLU H H . . . 1 1 7 7 GLU HA H . . 9.060 . . 0.000 . . . . . . . . . . . 4211 1
6 3JHNHA . 1 1 9 9 THR H H . . . 1 1 9 9 THR HA H . . 7.601 . . 0.000 . . . . . . . . . . . 4211 1
7 3JHNHA . 1 1 10 10 ASN H H . . . 1 1 10 10 ASN HA H . . 6.138 . . 0.000 . . . . . . . . . . . 4211 1
8 3JHNHA . 1 1 13 13 LYS H H . . . 1 1 13 13 LYS HA H . . 8.793 . . 0.000 . . . . . . . . . . . 4211 1
9 3JHNHA . 1 1 14 14 VAL H H . . . 1 1 14 14 VAL HA H . . 4.855 . . 0.000 . . . . . . . . . . . 4211 1
10 3JHNHA . 1 1 16 16 LYS H H . . . 1 1 16 16 LYS HA H . . 9.525 . . 0.000 . . . . . . . . . . . 4211 1
11 3JHNHA . 1 1 17 17 TYR H H . . . 1 1 17 17 TYR HA H . . 8.442 . . 0.000 . . . . . . . . . . . 4211 1
12 3JHNHA . 1 1 18 18 CYS H H . . . 1 1 18 18 CYS HA H . . 9.329 . . 0.816 . . . . . . . . . . . 4211 1
13 3JHNHA . 1 1 19 19 CYS H H . . . 1 1 19 19 CYS HA H . . 9.532 . . 0.000 . . . . . . . . . . . 4211 1
14 3JHNHA . 1 1 20 20 SER H H . . . 1 1 20 20 SER HA H . . 7.000 . . 0.500 . . . . . . . . . . . 4211 1
15 3JHNHA . 1 1 22 22 ILE H H . . . 1 1 22 22 ILE HA H . . 6.279 . . 0.000 . . . . . . . . . . . 4211 1
16 3JHNHA . 1 1 24 24 LYS H H . . . 1 1 24 24 LYS HA H . . 7.602 . . 0.000 . . . . . . . . . . . 4211 1
17 3JHNHA . 1 1 25 25 TYR H H . . . 1 1 25 25 TYR HA H . . 7.383 . . 0.000 . . . . . . . . . . . 4211 1
18 3JHNHA . 1 1 26 26 CYS H H . . . 1 1 26 26 CYS HA H . . 5.780 . . 0.000 . . . . . . . . . . . 4211 1
19 3JHNHA . 1 1 27 27 VAL H H . . . 1 1 27 27 VAL HA H . . 9.454 . . 0.000 . . . . . . . . . . . 4211 1
20 3JHNHA . 1 1 28 28 CYS H H . . . 1 1 28 28 CYS HA H . . 10.257 . . 1.000 . . . . . . . . . . . 4211 1
21 3JHNHA . 1 1 29 29 TYR H H . . . 1 1 29 29 TYR HA H . . 7.700 . . 0.000 . . . . . . . . . . . 4211 1
22 3JHNHA . 1 1 30 30 ASP H H . . . 1 1 30 30 ASP HA H . . 6.590 . . 0.000 . . . . . . . . . . . 4211 1
23 3JHNHA . 1 1 31 31 SER H H . . . 1 1 31 31 SER HA H . . 5.689 . . 0.000 . . . . . . . . . . . 4211 1
24 3JHNHA . 1 1 32 32 LYS H H . . . 1 1 32 32 LYS HA H . . 2.848 . . 0.000 . . . . . . . . . . . 4211 1
25 3JHNHA . 1 1 33 33 ALA H H . . . 1 1 33 33 ALA HA H . . 2.944 . . 0.000 . . . . . . . . . . . 4211 1
26 3JHNHA . 1 1 34 34 ILE H H . . . 1 1 34 34 ILE HA H . . 3.089 . . 0.000 . . . . . . . . . . . 4211 1
27 3JHNHA . 1 1 35 35 CYS H H . . . 1 1 35 35 CYS HA H . . 4.932 . . 0.000 . . . . . . . . . . . 4211 1
28 3JHNHA . 1 1 36 36 ASN H H . . . 1 1 36 36 ASN HA H . . 3.348 . . 0.000 . . . . . . . . . . . 4211 1
29 3JHNHA . 1 1 37 37 LYS H H . . . 1 1 37 37 LYS HA H . . 3.569 . . 0.000 . . . . . . . . . . . 4211 1
30 3JHNHA . 1 1 38 38 ASN H H . . . 1 1 38 38 ASN HA H . . 4.287 . . 0.000 . . . . . . . . . . . 4211 1
31 3JHNHA . 1 1 39 39 CYS H H . . . 1 1 39 39 CYS HA H . . 3.281 . . 0.000 . . . . . . . . . . . 4211 1
32 3JHNHA . 1 1 40 40 THR H H . . . 1 1 40 40 THR HA H . . 5.900 . . 0.000 . . . . . . . . . . . 4211 1
stop_
save_