data_16438
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16438
_Entry.Title
;
Solution structure of intermeidate IIa of Leeck-derived tryptase inhibitor, LDTI.
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2009-08-03
_Entry.Accession_date 2009-08-03
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Details .
_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 David Pantoja-Uceda . . . 16438
2 Jorge Santoro . . . 16438
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
. 'not applicable' 'not applicable' . 16438
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 . 'NMR Group, Instituto Quimica-Fisica Rocasolano, CSIC' . 16438
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
PROTEIN . 16438
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16438
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 246 16438
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 . . 2010-01-20 2009-08-03 update BMRB 'complete entry citation' 16438
1 . . 2009-11-18 2009-08-03 original author 'original release' 16438
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 16435 'LDTI, apo- form' 16438
BMRB 16436 'LDTI - IIa' 16438
BMRB 16437 'LDTI - IIb' 16438
PDB 2KMP 'BMRB Entry Tracking System' 16438
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 16438
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 19820233
_Citation.Full_citation .
_Citation.Title 'Deciphering the structural basis that guides the oxidative folding of leech-derived tryptase inhibitor.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Chem.'
_Citation.Journal_name_full 'The Journal of biological chemistry'
_Citation.Journal_volume 284
_Citation.Journal_issue 51
_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 35612
_Citation.Page_last 35620
_Citation.Year 2009
_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 David Pantoja-Uceda . . . 16438 1
2 Joan Arolas . L. . 16438 1
3 Francesc Aviles . X. . 16438 1
4 Jorge Santoro . . . 16438 1
5 Salvador Ventura . . . 16438 1
6 Christian Sommerhoff . P. . 16438 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
NMR 16438 1
'protein folding' 16438 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16438
_Assembly.ID 1
_Assembly.Name 'LDTI - IIc'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds no
_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 LDTI_-_IIc 1 $LDTI_-_IIc A . yes intermediate no no . . . 16438 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 4 4 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 16438 1
2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 16438 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'tryptase inhibitor' 16438 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_LDTI_-_IIc
_Entity.Sf_category entity
_Entity.Sf_framecode LDTI_-_IIc
_Entity.Entry_ID 16438
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name LDTI_-_IIc
_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
;
KKVCACPKILKPVCGSDGRT
YANSCIARCNGVSIKSEGSC
PTGI
;
_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 44
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'free and disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no BMRB 16435 . LDTI . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16438 1
2 no BMRB 16436 . LDTI_-_IIa . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16438 1
3 no BMRB 16437 . LDTI_-_IIb . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16438 1
4 no PDB 1AN1 . "Leech-Derived Tryptase InhibitorTRYPSIN COMPLEX" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16438 1
5 no PDB 1LDT . "Complex Of Leech-Derived Tryptase Inhibitor With Porcine Trypsin" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16438 1
6 no PDB 2KMO . "Solution Structure Of Native Leech-Derived Tryptase Inhibitor, Ldti" . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16438 1
7 no PDB 2KMP . "Solution Structure Of Intermeidate Iia Of Leeck-Derived Tryptase Inhibitor, Ldti." . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16438 1
8 no PDB 2KMQ . "Solution Structure Of Intermediate Iib Of Leech-Derived Tryptase Inhibitor, Ldti." . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16438 1
9 no PDB 2KMR . "Solution Structure Of Intermediate Iic Of Leech-Derived Tryptase Inhibitor, Ldti" . . . . . 100.00 44 100.00 100.00 5.63e-21 . . . . 16438 1
10 no GB AAB33769 . "master cell tryptase inhibitor, LDTI [Hirudo medicinalis=medical leeches, Peptide, 46 aa]" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16438 1
11 no SP P80424 . "RecName: Full=Leech-derived tryptase inhibitor C; Short=LDTI-C; Contains: RecName: Full=Leech-derived tryptase inhibitor B; Sho" . . . . . 100.00 46 100.00 100.00 4.55e-21 . . . . 16438 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'tryptase inhibitor' 16438 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 . LYS . 16438 1
2 . LYS . 16438 1
3 . VAL . 16438 1
4 . CYS . 16438 1
5 . ALA . 16438 1
6 . CYS . 16438 1
7 . PRO . 16438 1
8 . LYS . 16438 1
9 . ILE . 16438 1
10 . LEU . 16438 1
11 . LYS . 16438 1
12 . PRO . 16438 1
13 . VAL . 16438 1
14 . CYS . 16438 1
15 . GLY . 16438 1
16 . SER . 16438 1
17 . ASP . 16438 1
18 . GLY . 16438 1
19 . ARG . 16438 1
20 . THR . 16438 1
21 . TYR . 16438 1
22 . ALA . 16438 1
23 . ASN . 16438 1
24 . SER . 16438 1
25 . CYS . 16438 1
26 . ILE . 16438 1
27 . ALA . 16438 1
28 . ARG . 16438 1
29 . CYS . 16438 1
30 . ASN . 16438 1
31 . GLY . 16438 1
32 . VAL . 16438 1
33 . SER . 16438 1
34 . ILE . 16438 1
35 . LYS . 16438 1
36 . SER . 16438 1
37 . GLU . 16438 1
38 . GLY . 16438 1
39 . SER . 16438 1
40 . CYS . 16438 1
41 . PRO . 16438 1
42 . THR . 16438 1
43 . GLY . 16438 1
44 . ILE . 16438 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
. LYS 1 1 16438 1
. LYS 2 2 16438 1
. VAL 3 3 16438 1
. CYS 4 4 16438 1
. ALA 5 5 16438 1
. CYS 6 6 16438 1
. PRO 7 7 16438 1
. LYS 8 8 16438 1
. ILE 9 9 16438 1
. LEU 10 10 16438 1
. LYS 11 11 16438 1
. PRO 12 12 16438 1
. VAL 13 13 16438 1
. CYS 14 14 16438 1
. GLY 15 15 16438 1
. SER 16 16 16438 1
. ASP 17 17 16438 1
. GLY 18 18 16438 1
. ARG 19 19 16438 1
. THR 20 20 16438 1
. TYR 21 21 16438 1
. ALA 22 22 16438 1
. ASN 23 23 16438 1
. SER 24 24 16438 1
. CYS 25 25 16438 1
. ILE 26 26 16438 1
. ALA 27 27 16438 1
. ARG 28 28 16438 1
. CYS 29 29 16438 1
. ASN 30 30 16438 1
. GLY 31 31 16438 1
. VAL 32 32 16438 1
. SER 33 33 16438 1
. ILE 34 34 16438 1
. LYS 35 35 16438 1
. SER 36 36 16438 1
. GLU 37 37 16438 1
. GLY 38 38 16438 1
. SER 39 39 16438 1
. CYS 40 40 16438 1
. PRO 41 41 16438 1
. THR 42 42 16438 1
. GLY 43 43 16438 1
. ILE 44 44 16438 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 16438
_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 $LDTI_-_IIc . 6421 organism . 'Hirudo medicinalis' 'medicinal leech' . . Eukaryota Metazoa Hirudo medicinalis . . . . . . . . . . . . . . . . . . . . . 16438 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 16438
_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 $LDTI_-_IIc . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pVT102U/a . . . . . . 16438 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16438
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 LDTI_-_IIc 'natural abundance' . . 1 $LDTI_-_IIc . . 1.7 . . mM . . . . 16438 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 16438
_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 LDTI_-_IIc 'natural abundance' . . 1 $LDTI_-_IIc . . 1.7 . . mM . . . . 16438 2
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 16438
_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 1.7 . pH 16438 1
pressure 1.0 . atm 16438 1
temperature 298 . K 16438 1
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 16438
_Software.ID 1
_Software.Name TOPSPIN
_Software.Version 1.3
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 16438 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 16438 1
processing 16438 1
stop_
save_
save_NMRView
_Software.Sf_category software
_Software.Sf_framecode NMRView
_Software.Entry_ID 16438
_Software.ID 2
_Software.Name NMRView
_Software.Version 5.0.20
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Johnson, One Moon Scientific' . . 16438 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 16438 2
'peak picking' 16438 2
stop_
save_
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 16438
_Software.ID 3
_Software.Name CYANA
_Software.Version 2.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 16438 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 16438 3
stop_
save_
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 16438
_Software.ID 4
_Software.Name AMBER
_Software.Version 9.0
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16438 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 16438 4
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 16438
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 16438
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 16438
_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 . 800 . . . 16438 1
2 spectrometer_2 Bruker Avance . 600 . . . 16438 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 16438
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16438 1
2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16438 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16438 1
4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16438 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 16438
_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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 16438 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 16438
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H TOCSY' . . . 16438 1
2 '2D 1H-1H COSY' . . . 16438 1
3 '2D 1H-1H NOESY' . . . 16438 1
4 '2D 1H-1H TOCSY' . . . 16438 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
2 $NMRView . . 16438 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 LYS HA H 1 3.947 0.02 . 1 . . . . 1 LYS HA . 16438 1
2 . 1 1 2 2 LYS H H 1 8.640 0.02 . 1 . . . . 2 LYS H . 16438 1
3 . 1 1 2 2 LYS HA H 1 4.327 0.02 . 1 . . . . 2 LYS HA . 16438 1
4 . 1 1 2 2 LYS HB2 H 1 1.663 0.02 . 2 . . . . 2 LYS HB2 . 16438 1
5 . 1 1 2 2 LYS HB3 H 1 1.711 0.02 . 2 . . . . 2 LYS HB3 . 16438 1
6 . 1 1 2 2 LYS HD2 H 1 1.618 0.02 . 2 . . . . 2 LYS HD2 . 16438 1
7 . 1 1 2 2 LYS HD3 H 1 1.618 0.02 . 2 . . . . 2 LYS HD3 . 16438 1
8 . 1 1 2 2 LYS HG2 H 1 1.319 0.02 . 2 . . . . 2 LYS HG2 . 16438 1
9 . 1 1 2 2 LYS HG3 H 1 1.355 0.02 . 2 . . . . 2 LYS HG3 . 16438 1
10 . 1 1 3 3 VAL H H 1 8.362 0.02 . 1 . . . . 3 VAL H . 16438 1
11 . 1 1 3 3 VAL HA H 1 4.034 0.02 . 1 . . . . 3 VAL HA . 16438 1
12 . 1 1 3 3 VAL HB H 1 1.936 0.02 . 1 . . . . 3 VAL HB . 16438 1
13 . 1 1 3 3 VAL HG11 H 1 0.823 0.02 . 2 . . . . 3 VAL HG1 . 16438 1
14 . 1 1 3 3 VAL HG12 H 1 0.823 0.02 . 2 . . . . 3 VAL HG1 . 16438 1
15 . 1 1 3 3 VAL HG13 H 1 0.823 0.02 . 2 . . . . 3 VAL HG1 . 16438 1
16 . 1 1 3 3 VAL HG21 H 1 0.863 0.02 . 2 . . . . 3 VAL HG2 . 16438 1
17 . 1 1 3 3 VAL HG22 H 1 0.863 0.02 . 2 . . . . 3 VAL HG2 . 16438 1
18 . 1 1 3 3 VAL HG23 H 1 0.863 0.02 . 2 . . . . 3 VAL HG2 . 16438 1
19 . 1 1 4 4 CYS H H 1 8.592 0.02 . 1 . . . . 4 CYS H . 16438 1
20 . 1 1 4 4 CYS HA H 1 4.612 0.02 . 1 . . . . 4 CYS HA . 16438 1
21 . 1 1 4 4 CYS HB2 H 1 2.860 0.02 . 2 . . . . 4 CYS HB2 . 16438 1
22 . 1 1 4 4 CYS HB3 H 1 3.057 0.02 . 2 . . . . 4 CYS HB3 . 16438 1
23 . 1 1 5 5 ALA H H 1 8.651 0.02 . 1 . . . . 5 ALA H . 16438 1
24 . 1 1 5 5 ALA HA H 1 4.498 0.02 . 1 . . . . 5 ALA HA . 16438 1
25 . 1 1 5 5 ALA HB1 H 1 1.205 0.02 . 1 . . . . 5 ALA HB . 16438 1
26 . 1 1 5 5 ALA HB2 H 1 1.205 0.02 . 1 . . . . 5 ALA HB . 16438 1
27 . 1 1 5 5 ALA HB3 H 1 1.205 0.02 . 1 . . . . 5 ALA HB . 16438 1
28 . 1 1 6 6 CYS H H 1 7.904 0.02 . 1 . . . . 6 CYS H . 16438 1
29 . 1 1 6 6 CYS HA H 1 5.269 0.02 . 1 . . . . 6 CYS HA . 16438 1
30 . 1 1 6 6 CYS HB2 H 1 2.530 0.02 . 2 . . . . 6 CYS HB2 . 16438 1
31 . 1 1 6 6 CYS HB3 H 1 3.034 0.02 . 2 . . . . 6 CYS HB3 . 16438 1
32 . 1 1 7 7 PRO HA H 1 4.461 0.02 . 1 . . . . 7 PRO HA . 16438 1
33 . 1 1 7 7 PRO HB2 H 1 1.750 0.02 . 2 . . . . 7 PRO HB2 . 16438 1
34 . 1 1 7 7 PRO HB3 H 1 2.323 0.02 . 2 . . . . 7 PRO HB3 . 16438 1
35 . 1 1 7 7 PRO HD2 H 1 3.506 0.02 . 2 . . . . 7 PRO HD2 . 16438 1
36 . 1 1 7 7 PRO HD3 H 1 3.875 0.02 . 2 . . . . 7 PRO HD3 . 16438 1
37 . 1 1 7 7 PRO HG2 H 1 1.941 0.02 . 2 . . . . 7 PRO HG2 . 16438 1
38 . 1 1 7 7 PRO HG3 H 1 2.013 0.02 . 2 . . . . 7 PRO HG3 . 16438 1
39 . 1 1 8 8 LYS H H 1 8.610 0.02 . 1 . . . . 8 LYS H . 16438 1
40 . 1 1 8 8 LYS HA H 1 4.204 0.02 . 1 . . . . 8 LYS HA . 16438 1
41 . 1 1 8 8 LYS HB2 H 1 1.811 0.02 . 2 . . . . 8 LYS HB2 . 16438 1
42 . 1 1 8 8 LYS HB3 H 1 1.605 0.02 . 2 . . . . 8 LYS HB3 . 16438 1
43 . 1 1 8 8 LYS HG2 H 1 1.403 0.02 . 2 . . . . 8 LYS HG2 . 16438 1
44 . 1 1 8 8 LYS HG3 H 1 1.315 0.02 . 2 . . . . 8 LYS HG3 . 16438 1
45 . 1 1 9 9 ILE H H 1 7.006 0.02 . 1 . . . . 9 ILE H . 16438 1
46 . 1 1 9 9 ILE HA H 1 4.065 0.02 . 1 . . . . 9 ILE HA . 16438 1
47 . 1 1 9 9 ILE HB H 1 1.614 0.02 . 1 . . . . 9 ILE HB . 16438 1
48 . 1 1 9 9 ILE HG12 H 1 1.354 0.02 . 2 . . . . 9 ILE HG12 . 16438 1
49 . 1 1 9 9 ILE HG13 H 1 1.010 0.02 . 2 . . . . 9 ILE HG13 . 16438 1
50 . 1 1 9 9 ILE HG21 H 1 0.801 0.02 . 1 . . . . 9 ILE HG2 . 16438 1
51 . 1 1 9 9 ILE HG22 H 1 0.801 0.02 . 1 . . . . 9 ILE HG2 . 16438 1
52 . 1 1 9 9 ILE HG23 H 1 0.801 0.02 . 1 . . . . 9 ILE HG2 . 16438 1
53 . 1 1 10 10 LEU H H 1 8.588 0.02 . 1 . . . . 10 LEU H . 16438 1
54 . 1 1 10 10 LEU HA H 1 4.585 0.02 . 1 . . . . 10 LEU HA . 16438 1
55 . 1 1 10 10 LEU HB2 H 1 1.696 0.02 . 2 . . . . 10 LEU HB2 . 16438 1
56 . 1 1 10 10 LEU HB3 H 1 1.696 0.02 . 2 . . . . 10 LEU HB3 . 16438 1
57 . 1 1 10 10 LEU HD11 H 1 0.929 0.02 . 2 . . . . 10 LEU HD1 . 16438 1
58 . 1 1 10 10 LEU HD12 H 1 0.929 0.02 . 2 . . . . 10 LEU HD1 . 16438 1
59 . 1 1 10 10 LEU HD13 H 1 0.929 0.02 . 2 . . . . 10 LEU HD1 . 16438 1
60 . 1 1 10 10 LEU HD21 H 1 0.847 0.02 . 2 . . . . 10 LEU HD2 . 16438 1
61 . 1 1 10 10 LEU HD22 H 1 0.847 0.02 . 2 . . . . 10 LEU HD2 . 16438 1
62 . 1 1 10 10 LEU HD23 H 1 0.847 0.02 . 2 . . . . 10 LEU HD2 . 16438 1
63 . 1 1 10 10 LEU HG H 1 1.452 0.02 . 1 . . . . 10 LEU HG . 16438 1
64 . 1 1 11 11 LYS H H 1 8.678 0.02 . 1 . . . . 11 LYS H . 16438 1
65 . 1 1 11 11 LYS HA H 1 4.520 0.02 . 1 . . . . 11 LYS HA . 16438 1
66 . 1 1 11 11 LYS HB2 H 1 1.577 0.02 . 2 . . . . 11 LYS HB2 . 16438 1
67 . 1 1 11 11 LYS HB3 H 1 1.773 0.02 . 2 . . . . 11 LYS HB3 . 16438 1
68 . 1 1 11 11 LYS HG2 H 1 1.330 0.02 . 2 . . . . 11 LYS HG2 . 16438 1
69 . 1 1 11 11 LYS HG3 H 1 1.643 0.02 . 2 . . . . 11 LYS HG3 . 16438 1
70 . 1 1 12 12 PRO HA H 1 4.542 0.02 . 1 . . . . 12 PRO HA . 16438 1
71 . 1 1 12 12 PRO HB2 H 1 1.691 0.02 . 2 . . . . 12 PRO HB2 . 16438 1
72 . 1 1 12 12 PRO HB3 H 1 1.807 0.02 . 2 . . . . 12 PRO HB3 . 16438 1
73 . 1 1 12 12 PRO HD2 H 1 3.560 0.02 . 2 . . . . 12 PRO HD2 . 16438 1
74 . 1 1 12 12 PRO HD3 H 1 3.400 0.02 . 2 . . . . 12 PRO HD3 . 16438 1
75 . 1 1 12 12 PRO HG2 H 1 2.056 0.02 . 2 . . . . 12 PRO HG2 . 16438 1
76 . 1 1 12 12 PRO HG3 H 1 1.920 0.02 . 2 . . . . 12 PRO HG3 . 16438 1
77 . 1 1 13 13 VAL H H 1 8.317 0.02 . 1 . . . . 13 VAL H . 16438 1
78 . 1 1 13 13 VAL HA H 1 4.562 0.02 . 1 . . . . 13 VAL HA . 16438 1
79 . 1 1 13 13 VAL HB H 1 2.039 0.02 . 1 . . . . 13 VAL HB . 16438 1
80 . 1 1 13 13 VAL HG11 H 1 0.873 0.02 . 2 . . . . 13 VAL HG1 . 16438 1
81 . 1 1 13 13 VAL HG12 H 1 0.873 0.02 . 2 . . . . 13 VAL HG1 . 16438 1
82 . 1 1 13 13 VAL HG13 H 1 0.873 0.02 . 2 . . . . 13 VAL HG1 . 16438 1
83 . 1 1 13 13 VAL HG21 H 1 0.626 0.02 . 2 . . . . 13 VAL HG2 . 16438 1
84 . 1 1 13 13 VAL HG22 H 1 0.626 0.02 . 2 . . . . 13 VAL HG2 . 16438 1
85 . 1 1 13 13 VAL HG23 H 1 0.626 0.02 . 2 . . . . 13 VAL HG2 . 16438 1
86 . 1 1 14 14 CYS H H 1 8.676 0.02 . 1 . . . . 14 CYS H . 16438 1
87 . 1 1 14 14 CYS HA H 1 4.875 0.02 . 1 . . . . 14 CYS HA . 16438 1
88 . 1 1 14 14 CYS HB2 H 1 2.886 0.02 . 2 . . . . 14 CYS HB2 . 16438 1
89 . 1 1 14 14 CYS HB3 H 1 2.660 0.02 . 2 . . . . 14 CYS HB3 . 16438 1
90 . 1 1 15 15 GLY H H 1 9.310 0.02 . 1 . . . . 15 GLY H . 16438 1
91 . 1 1 15 15 GLY HA2 H 1 4.631 0.02 . 2 . . . . 15 GLY HA2 . 16438 1
92 . 1 1 15 15 GLY HA3 H 1 3.937 0.02 . 2 . . . . 15 GLY HA3 . 16438 1
93 . 1 1 16 16 SER H H 1 8.791 0.02 . 1 . . . . 16 SER H . 16438 1
94 . 1 1 16 16 SER HA H 1 4.116 0.02 . 1 . . . . 16 SER HA . 16438 1
95 . 1 1 16 16 SER HB2 H 1 3.768 0.02 . 2 . . . . 16 SER HB2 . 16438 1
96 . 1 1 16 16 SER HB3 H 1 3.936 0.02 . 2 . . . . 16 SER HB3 . 16438 1
97 . 1 1 17 17 ASP H H 1 8.216 0.02 . 1 . . . . 17 ASP H . 16438 1
98 . 1 1 17 17 ASP HA H 1 4.526 0.02 . 1 . . . . 17 ASP HA . 16438 1
99 . 1 1 17 17 ASP HB2 H 1 3.023 0.02 . 2 . . . . 17 ASP HB2 . 16438 1
100 . 1 1 17 17 ASP HB3 H 1 2.794 0.02 . 2 . . . . 17 ASP HB3 . 16438 1
101 . 1 1 18 18 GLY H H 1 8.209 0.02 . 1 . . . . 18 GLY H . 16438 1
102 . 1 1 18 18 GLY HA2 H 1 3.608 0.02 . 2 . . . . 18 GLY HA2 . 16438 1
103 . 1 1 18 18 GLY HA3 H 1 4.089 0.02 . 2 . . . . 18 GLY HA3 . 16438 1
104 . 1 1 19 19 ARG H H 1 7.569 0.02 . 1 . . . . 19 ARG H . 16438 1
105 . 1 1 19 19 ARG HA H 1 4.293 0.02 . 1 . . . . 19 ARG HA . 16438 1
106 . 1 1 19 19 ARG HB2 H 1 1.680 0.02 . 2 . . . . 19 ARG HB2 . 16438 1
107 . 1 1 19 19 ARG HB3 H 1 1.288 0.02 . 2 . . . . 19 ARG HB3 . 16438 1
108 . 1 1 19 19 ARG HG2 H 1 1.415 0.02 . 2 . . . . 19 ARG HG2 . 16438 1
109 . 1 1 19 19 ARG HG3 H 1 1.373 0.02 . 2 . . . . 19 ARG HG3 . 16438 1
110 . 1 1 20 20 THR H H 1 8.200 0.02 . 1 . . . . 20 THR H . 16438 1
111 . 1 1 20 20 THR HA H 1 4.731 0.02 . 1 . . . . 20 THR HA . 16438 1
112 . 1 1 20 20 THR HB H 1 3.796 0.02 . 1 . . . . 20 THR HB . 16438 1
113 . 1 1 20 20 THR HG21 H 1 0.994 0.02 . 1 . . . . 20 THR HG2 . 16438 1
114 . 1 1 20 20 THR HG22 H 1 0.994 0.02 . 1 . . . . 20 THR HG2 . 16438 1
115 . 1 1 20 20 THR HG23 H 1 0.994 0.02 . 1 . . . . 20 THR HG2 . 16438 1
116 . 1 1 21 21 TYR H H 1 8.819 0.02 . 1 . . . . 21 TYR H . 16438 1
117 . 1 1 21 21 TYR HA H 1 4.529 0.02 . 1 . . . . 21 TYR HA . 16438 1
118 . 1 1 21 21 TYR HB2 H 1 2.446 0.02 . 2 . . . . 21 TYR HB2 . 16438 1
119 . 1 1 21 21 TYR HB3 H 1 2.848 0.02 . 2 . . . . 21 TYR HB3 . 16438 1
120 . 1 1 21 21 TYR HD1 H 1 6.880 0.02 . 1 . . . . 21 TYR HD1 . 16438 1
121 . 1 1 21 21 TYR HD2 H 1 6.880 0.02 . 1 . . . . 21 TYR HD2 . 16438 1
122 . 1 1 21 21 TYR HE1 H 1 6.845 0.02 . 1 . . . . 21 TYR HE1 . 16438 1
123 . 1 1 21 21 TYR HE2 H 1 6.845 0.02 . 1 . . . . 21 TYR HE2 . 16438 1
124 . 1 1 22 22 ALA H H 1 8.780 0.02 . 1 . . . . 22 ALA H . 16438 1
125 . 1 1 22 22 ALA HA H 1 3.901 0.02 . 1 . . . . 22 ALA HA . 16438 1
126 . 1 1 22 22 ALA HB1 H 1 1.375 0.02 . 1 . . . . 22 ALA HB . 16438 1
127 . 1 1 22 22 ALA HB2 H 1 1.375 0.02 . 1 . . . . 22 ALA HB . 16438 1
128 . 1 1 22 22 ALA HB3 H 1 1.375 0.02 . 1 . . . . 22 ALA HB . 16438 1
129 . 1 1 23 23 ASN H H 1 7.241 0.02 . 1 . . . . 23 ASN H . 16438 1
130 . 1 1 23 23 ASN HA H 1 4.828 0.02 . 1 . . . . 23 ASN HA . 16438 1
131 . 1 1 23 23 ASN HB2 H 1 2.958 0.02 . 2 . . . . 23 ASN HB2 . 16438 1
132 . 1 1 23 23 ASN HB3 H 1 3.287 0.02 . 2 . . . . 23 ASN HB3 . 16438 1
133 . 1 1 23 23 ASN HD21 H 1 8.040 0.02 . 2 . . . . 23 ASN HD21 . 16438 1
134 . 1 1 23 23 ASN HD22 H 1 6.448 0.02 . 2 . . . . 23 ASN HD22 . 16438 1
135 . 1 1 24 24 SER H H 1 9.195 0.02 . 1 . . . . 24 SER H . 16438 1
136 . 1 1 24 24 SER HA H 1 3.949 0.02 . 1 . . . . 24 SER HA . 16438 1
137 . 1 1 24 24 SER HB2 H 1 3.866 0.02 . 2 . . . . 24 SER HB2 . 16438 1
138 . 1 1 24 24 SER HB3 H 1 3.918 0.02 . 2 . . . . 24 SER HB3 . 16438 1
139 . 1 1 25 25 CYS H H 1 8.059 0.02 . 1 . . . . 25 CYS H . 16438 1
140 . 1 1 25 25 CYS HA H 1 4.206 0.02 . 1 . . . . 25 CYS HA . 16438 1
141 . 1 1 25 25 CYS HB2 H 1 3.346 0.02 . 2 . . . . 25 CYS HB2 . 16438 1
142 . 1 1 25 25 CYS HB3 H 1 3.036 0.02 . 2 . . . . 25 CYS HB3 . 16438 1
143 . 1 1 26 26 ILE H H 1 8.204 0.02 . 1 . . . . 26 ILE H . 16438 1
144 . 1 1 26 26 ILE HA H 1 3.619 0.02 . 1 . . . . 26 ILE HA . 16438 1
145 . 1 1 26 26 ILE HB H 1 1.791 0.02 . 1 . . . . 26 ILE HB . 16438 1
146 . 1 1 26 26 ILE HG12 H 1 1.076 0.02 . 2 . . . . 26 ILE HG12 . 16438 1
147 . 1 1 26 26 ILE HG13 H 1 1.076 0.02 . 2 . . . . 26 ILE HG13 . 16438 1
148 . 1 1 26 26 ILE HG21 H 1 0.868 0.02 . 1 . . . . 26 ILE HG2 . 16438 1
149 . 1 1 26 26 ILE HG22 H 1 0.868 0.02 . 1 . . . . 26 ILE HG2 . 16438 1
150 . 1 1 26 26 ILE HG23 H 1 0.868 0.02 . 1 . . . . 26 ILE HG2 . 16438 1
151 . 1 1 27 27 ALA H H 1 7.502 0.02 . 1 . . . . 27 ALA H . 16438 1
152 . 1 1 27 27 ALA HA H 1 2.983 0.02 . 1 . . . . 27 ALA HA . 16438 1
153 . 1 1 27 27 ALA HB1 H 1 0.962 0.02 . 1 . . . . 27 ALA HB . 16438 1
154 . 1 1 27 27 ALA HB2 H 1 0.962 0.02 . 1 . . . . 27 ALA HB . 16438 1
155 . 1 1 27 27 ALA HB3 H 1 0.962 0.02 . 1 . . . . 27 ALA HB . 16438 1
156 . 1 1 28 28 ARG H H 1 7.845 0.02 . 1 . . . . 28 ARG H . 16438 1
157 . 1 1 28 28 ARG HA H 1 4.004 0.02 . 1 . . . . 28 ARG HA . 16438 1
158 . 1 1 28 28 ARG HB2 H 1 1.884 0.02 . 2 . . . . 28 ARG HB2 . 16438 1
159 . 1 1 28 28 ARG HG2 H 1 1.711 0.02 . 2 . . . . 28 ARG HG2 . 16438 1
160 . 1 1 28 28 ARG HG3 H 1 1.571 0.02 . 2 . . . . 28 ARG HG3 . 16438 1
161 . 1 1 29 29 CYS H H 1 8.403 0.02 . 1 . . . . 29 CYS H . 16438 1
162 . 1 1 29 29 CYS HA H 1 4.193 0.02 . 1 . . . . 29 CYS HA . 16438 1
163 . 1 1 29 29 CYS HB2 H 1 3.283 0.02 . 2 . . . . 29 CYS HB2 . 16438 1
164 . 1 1 29 29 CYS HB3 H 1 3.409 0.02 . 2 . . . . 29 CYS HB3 . 16438 1
165 . 1 1 30 30 ASN H H 1 7.523 0.02 . 1 . . . . 30 ASN H . 16438 1
166 . 1 1 30 30 ASN HA H 1 4.576 0.02 . 1 . . . . 30 ASN HA . 16438 1
167 . 1 1 30 30 ASN HB2 H 1 2.855 0.02 . 2 . . . . 30 ASN HB2 . 16438 1
168 . 1 1 30 30 ASN HB3 H 1 2.425 0.02 . 2 . . . . 30 ASN HB3 . 16438 1
169 . 1 1 31 31 GLY H H 1 7.905 0.02 . 1 . . . . 31 GLY H . 16438 1
170 . 1 1 31 31 GLY HA2 H 1 3.774 0.02 . 2 . . . . 31 GLY HA2 . 16438 1
171 . 1 1 31 31 GLY HA3 H 1 3.938 0.02 . 2 . . . . 31 GLY HA3 . 16438 1
172 . 1 1 32 32 VAL H H 1 7.497 0.02 . 1 . . . . 32 VAL H . 16438 1
173 . 1 1 32 32 VAL HA H 1 4.149 0.02 . 1 . . . . 32 VAL HA . 16438 1
174 . 1 1 32 32 VAL HB H 1 1.806 0.02 . 1 . . . . 32 VAL HB . 16438 1
175 . 1 1 32 32 VAL HG11 H 1 0.822 0.02 . 2 . . . . 32 VAL HG1 . 16438 1
176 . 1 1 32 32 VAL HG12 H 1 0.822 0.02 . 2 . . . . 32 VAL HG1 . 16438 1
177 . 1 1 32 32 VAL HG13 H 1 0.822 0.02 . 2 . . . . 32 VAL HG1 . 16438 1
178 . 1 1 32 32 VAL HG21 H 1 0.641 0.02 . 2 . . . . 32 VAL HG2 . 16438 1
179 . 1 1 32 32 VAL HG22 H 1 0.641 0.02 . 2 . . . . 32 VAL HG2 . 16438 1
180 . 1 1 32 32 VAL HG23 H 1 0.641 0.02 . 2 . . . . 32 VAL HG2 . 16438 1
181 . 1 1 33 33 SER H H 1 8.127 0.02 . 1 . . . . 33 SER H . 16438 1
182 . 1 1 33 33 SER HA H 1 4.407 0.02 . 1 . . . . 33 SER HA . 16438 1
183 . 1 1 33 33 SER HB2 H 1 3.770 0.02 . 2 . . . . 33 SER HB2 . 16438 1
184 . 1 1 34 34 ILE H H 1 8.281 0.02 . 1 . . . . 34 ILE H . 16438 1
185 . 1 1 34 34 ILE HA H 1 4.180 0.02 . 1 . . . . 34 ILE HA . 16438 1
186 . 1 1 34 34 ILE HB H 1 1.757 0.02 . 1 . . . . 34 ILE HB . 16438 1
187 . 1 1 34 34 ILE HD11 H 1 0.736 0.02 . 1 . . . . 34 ILE HD1 . 16438 1
188 . 1 1 34 34 ILE HD12 H 1 0.736 0.02 . 1 . . . . 34 ILE HD1 . 16438 1
189 . 1 1 34 34 ILE HD13 H 1 0.736 0.02 . 1 . . . . 34 ILE HD1 . 16438 1
190 . 1 1 34 34 ILE HG12 H 1 1.326 0.02 . 2 . . . . 34 ILE HG12 . 16438 1
191 . 1 1 34 34 ILE HG13 H 1 1.044 0.02 . 2 . . . . 34 ILE HG13 . 16438 1
192 . 1 1 34 34 ILE HG21 H 1 0.792 0.02 . 1 . . . . 34 ILE HG2 . 16438 1
193 . 1 1 34 34 ILE HG22 H 1 0.792 0.02 . 1 . . . . 34 ILE HG2 . 16438 1
194 . 1 1 34 34 ILE HG23 H 1 0.792 0.02 . 1 . . . . 34 ILE HG2 . 16438 1
195 . 1 1 35 35 LYS H H 1 8.557 0.02 . 1 . . . . 35 LYS H . 16438 1
196 . 1 1 35 35 LYS HA H 1 4.236 0.02 . 1 . . . . 35 LYS HA . 16438 1
197 . 1 1 35 35 LYS HB2 H 1 1.672 0.02 . 2 . . . . 35 LYS HB2 . 16438 1
198 . 1 1 35 35 LYS HB3 H 1 1.534 0.02 . 2 . . . . 35 LYS HB3 . 16438 1
199 . 1 1 35 35 LYS HD2 H 1 1.319 0.02 . 2 . . . . 35 LYS HD2 . 16438 1
200 . 1 1 35 35 LYS HD3 H 1 1.282 0.02 . 2 . . . . 35 LYS HD3 . 16438 1
201 . 1 1 35 35 LYS HG2 H 1 1.583 0.02 . 2 . . . . 35 LYS HG2 . 16438 1
202 . 1 1 36 36 SER H H 1 8.279 0.02 . 1 . . . . 36 SER H . 16438 1
203 . 1 1 36 36 SER HA H 1 4.388 0.02 . 1 . . . . 36 SER HA . 16438 1
204 . 1 1 36 36 SER HB2 H 1 3.812 0.02 . 2 . . . . 36 SER HB2 . 16438 1
205 . 1 1 36 36 SER HB3 H 1 3.774 0.02 . 2 . . . . 36 SER HB3 . 16438 1
206 . 1 1 37 37 GLU H H 1 8.398 0.02 . 1 . . . . 37 GLU H . 16438 1
207 . 1 1 37 37 GLU HA H 1 4.387 0.02 . 1 . . . . 37 GLU HA . 16438 1
208 . 1 1 37 37 GLU HB2 H 1 2.100 0.02 . 2 . . . . 37 GLU HB2 . 16438 1
209 . 1 1 37 37 GLU HB3 H 1 1.933 0.02 . 2 . . . . 37 GLU HB3 . 16438 1
210 . 1 1 37 37 GLU HG3 H 1 2.422 0.02 . 2 . . . . 37 GLU HG3 . 16438 1
211 . 1 1 38 38 GLY H H 1 8.348 0.02 . 1 . . . . 38 GLY H . 16438 1
212 . 1 1 38 38 GLY HA3 H 1 3.915 0.02 . 2 . . . . 38 GLY HA3 . 16438 1
213 . 1 1 39 39 SER H H 1 8.158 0.02 . 1 . . . . 39 SER H . 16438 1
214 . 1 1 39 39 SER HA H 1 4.398 0.02 . 1 . . . . 39 SER HA . 16438 1
215 . 1 1 39 39 SER HB2 H 1 3.777 0.02 . 2 . . . . 39 SER HB2 . 16438 1
216 . 1 1 39 39 SER HB3 H 1 3.777 0.02 . 2 . . . . 39 SER HB3 . 16438 1
217 . 1 1 40 40 CYS H H 1 8.338 0.02 . 1 . . . . 40 CYS H . 16438 1
218 . 1 1 40 40 CYS HA H 1 4.743 0.02 . 1 . . . . 40 CYS HA . 16438 1
219 . 1 1 40 40 CYS HB2 H 1 2.806 0.02 . 2 . . . . 40 CYS HB2 . 16438 1
220 . 1 1 40 40 CYS HB3 H 1 2.849 0.02 . 2 . . . . 40 CYS HB3 . 16438 1
221 . 1 1 41 41 PRO HA H 1 4.431 0.02 . 1 . . . . 41 PRO HA . 16438 1
222 . 1 1 41 41 PRO HB2 H 1 2.251 0.02 . 2 . . . . 41 PRO HB2 . 16438 1
223 . 1 1 41 41 PRO HB3 H 1 1.888 0.02 . 2 . . . . 41 PRO HB3 . 16438 1
224 . 1 1 41 41 PRO HD2 H 1 3.738 0.02 . 2 . . . . 41 PRO HD2 . 16438 1
225 . 1 1 41 41 PRO HD3 H 1 3.692 0.02 . 2 . . . . 41 PRO HD3 . 16438 1
226 . 1 1 41 41 PRO HG2 H 1 1.960 0.02 . 2 . . . . 41 PRO HG2 . 16438 1
227 . 1 1 41 41 PRO HG3 H 1 1.960 0.02 . 2 . . . . 41 PRO HG3 . 16438 1
228 . 1 1 42 42 THR H H 1 8.103 0.02 . 1 . . . . 42 THR H . 16438 1
229 . 1 1 42 42 THR HA H 1 4.268 0.02 . 1 . . . . 42 THR HA . 16438 1
230 . 1 1 42 42 THR HB H 1 4.183 0.02 . 1 . . . . 42 THR HB . 16438 1
231 . 1 1 42 42 THR HG21 H 1 1.159 0.02 . 1 . . . . 42 THR HG2 . 16438 1
232 . 1 1 42 42 THR HG22 H 1 1.159 0.02 . 1 . . . . 42 THR HG2 . 16438 1
233 . 1 1 42 42 THR HG23 H 1 1.159 0.02 . 1 . . . . 42 THR HG2 . 16438 1
234 . 1 1 43 43 GLY H H 1 8.225 0.02 . 1 . . . . 43 GLY H . 16438 1
235 . 1 1 43 43 GLY HA3 H 1 3.924 0.02 . 2 . . . . 43 GLY HA3 . 16438 1
236 . 1 1 44 44 ILE H H 1 7.936 0.02 . 1 . . . . 44 ILE H . 16438 1
237 . 1 1 44 44 ILE HA H 1 4.234 0.02 . 1 . . . . 44 ILE HA . 16438 1
238 . 1 1 44 44 ILE HB H 1 1.849 0.02 . 1 . . . . 44 ILE HB . 16438 1
239 . 1 1 44 44 ILE HD11 H 1 0.806 0.02 . 1 . . . . 44 ILE HD1 . 16438 1
240 . 1 1 44 44 ILE HD12 H 1 0.806 0.02 . 1 . . . . 44 ILE HD1 . 16438 1
241 . 1 1 44 44 ILE HD13 H 1 0.806 0.02 . 1 . . . . 44 ILE HD1 . 16438 1
242 . 1 1 44 44 ILE HG12 H 1 1.354 0.02 . 2 . . . . 44 ILE HG12 . 16438 1
243 . 1 1 44 44 ILE HG13 H 1 1.133 0.02 . 2 . . . . 44 ILE HG13 . 16438 1
244 . 1 1 44 44 ILE HG21 H 1 0.852 0.02 . 1 . . . . 44 ILE HG2 . 16438 1
245 . 1 1 44 44 ILE HG22 H 1 0.852 0.02 . 1 . . . . 44 ILE HG2 . 16438 1
246 . 1 1 44 44 ILE HG23 H 1 0.852 0.02 . 1 . . . . 44 ILE HG2 . 16438 1
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