data_4910
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4910
_Entry.Title
;
1H and 15N chemical shift assignments for LEKTI domain one (HF6478)
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2000-12-06
_Entry.Accession_date 2000-12-06
_Entry.Last_release_date 2000-12-06
_Entry.Original_release_date 2000-12-06
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Thomas Lauber . . . . 4910
2 Knut Adermann . . . . 4910
3 Axel Schulz . . . . 4910
4 Wolf Forssmann . Georg . . 4910
5 Paul Roesch . . . . 4910
6 Ute Marx . Charlotte . . 4910
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 4910
coupling_constants 1 4910
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 51 4910
'1H chemical shifts' 686 4910
'coupling constants' 13 4910
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 . . 2005-11-11 . original BMRB . 4910
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1HDL 'BMRB Entry Tracking System' 4910
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4910
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 12684009
_Citation.Full_citation .
_Citation.Title
;
Homologous proteins with different folds: the three-dimensional structures
of domains 1 and 6 of the multiple Kazal-type inhibitor LEKTI
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 328
_Citation.Journal_issue 1
_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 205
_Citation.Page_last 219
_Citation.Year 2003
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Thomas Lauber . . . . 4910 1
2 Axel Schulz . . . . 4910 1
3 K. Schweimer . . . . 4910 1
4 Knut Adermann . . . . 4910 1
5 Ute Marx . Charlotte . . 4910 1
stop_
save_
save_ref-1
_Citation.Sf_category citations
_Citation.Sf_framecode ref-1
_Citation.Entry_ID 4910
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
NMRView: A computer program for the visualization and analysis of NMR data
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biomol. NMR'
_Citation.Journal_name_full .
_Citation.Journal_volume 4
_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 603
_Citation.Page_last 614
_Citation.Year 1994
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 B. Johnson . A. . . 4910 2
2 R. Blevins . A. . . 4910 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_HF6478
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_HF6478
_Assembly.Entry_ID 4910
_Assembly.ID 1
_Assembly.Name 'LEKTI domain one'
_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 4910 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 HF6478 1 $HF6478_monomer . . . native . . . . . 4910 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_asym_ID_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_asym_ID_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 8 8 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . . . 4910 1
2 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 4910 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1HDL . . . . . . 4910 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
HF6478 abbreviation 4910 1
'LEKTI domain one' system 4910 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'putative serine proteinase inhibitor' 4910 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_HF6478_monomer
_Entity.Sf_category entity
_Entity.Sf_framecode HF6478_monomer
_Entity.Entry_ID 4910
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name HF6478
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
KNEDQEMCHEFQAFMKNGKL
FCPQDKKFFQSLDGIMFINK
CATCKMILEKEAKSQ
;
_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 55
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 6478
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
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 1HDL . 'Lekti Domain One' . . . . . 100.00 55 100.00 100.00 1.92e-23 . . . . 4910 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
HF6478 abbreviation 4910 1
HF6478 common 4910 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 . 4910 1
2 . ASN . 4910 1
3 . GLU . 4910 1
4 . ASP . 4910 1
5 . GLN . 4910 1
6 . GLU . 4910 1
7 . MET . 4910 1
8 . CYS . 4910 1
9 . HIS . 4910 1
10 . GLU . 4910 1
11 . PHE . 4910 1
12 . GLN . 4910 1
13 . ALA . 4910 1
14 . PHE . 4910 1
15 . MET . 4910 1
16 . LYS . 4910 1
17 . ASN . 4910 1
18 . GLY . 4910 1
19 . LYS . 4910 1
20 . LEU . 4910 1
21 . PHE . 4910 1
22 . CYS . 4910 1
23 . PRO . 4910 1
24 . GLN . 4910 1
25 . ASP . 4910 1
26 . LYS . 4910 1
27 . LYS . 4910 1
28 . PHE . 4910 1
29 . PHE . 4910 1
30 . GLN . 4910 1
31 . SER . 4910 1
32 . LEU . 4910 1
33 . ASP . 4910 1
34 . GLY . 4910 1
35 . ILE . 4910 1
36 . MET . 4910 1
37 . PHE . 4910 1
38 . ILE . 4910 1
39 . ASN . 4910 1
40 . LYS . 4910 1
41 . CYS . 4910 1
42 . ALA . 4910 1
43 . THR . 4910 1
44 . CYS . 4910 1
45 . LYS . 4910 1
46 . MET . 4910 1
47 . ILE . 4910 1
48 . LEU . 4910 1
49 . GLU . 4910 1
50 . LYS . 4910 1
51 . GLU . 4910 1
52 . ALA . 4910 1
53 . LYS . 4910 1
54 . SER . 4910 1
55 . GLN . 4910 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 4910 1
. ASN 2 2 4910 1
. GLU 3 3 4910 1
. ASP 4 4 4910 1
. GLN 5 5 4910 1
. GLU 6 6 4910 1
. MET 7 7 4910 1
. CYS 8 8 4910 1
. HIS 9 9 4910 1
. GLU 10 10 4910 1
. PHE 11 11 4910 1
. GLN 12 12 4910 1
. ALA 13 13 4910 1
. PHE 14 14 4910 1
. MET 15 15 4910 1
. LYS 16 16 4910 1
. ASN 17 17 4910 1
. GLY 18 18 4910 1
. LYS 19 19 4910 1
. LEU 20 20 4910 1
. PHE 21 21 4910 1
. CYS 22 22 4910 1
. PRO 23 23 4910 1
. GLN 24 24 4910 1
. ASP 25 25 4910 1
. LYS 26 26 4910 1
. LYS 27 27 4910 1
. PHE 28 28 4910 1
. PHE 29 29 4910 1
. GLN 30 30 4910 1
. SER 31 31 4910 1
. LEU 32 32 4910 1
. ASP 33 33 4910 1
. GLY 34 34 4910 1
. ILE 35 35 4910 1
. MET 36 36 4910 1
. PHE 37 37 4910 1
. ILE 38 38 4910 1
. ASN 39 39 4910 1
. LYS 40 40 4910 1
. CYS 41 41 4910 1
. ALA 42 42 4910 1
. THR 43 43 4910 1
. CYS 44 44 4910 1
. LYS 45 45 4910 1
. MET 46 46 4910 1
. ILE 47 47 4910 1
. LEU 48 48 4910 1
. GLU 49 49 4910 1
. LYS 50 50 4910 1
. GLU 51 51 4910 1
. ALA 52 52 4910 1
. LYS 53 53 4910 1
. SER 54 54 4910 1
. GLN 55 55 4910 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 4910
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $HF6478_monomer . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . 'vaginal epithelium' . . . . . . . . . 4910 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 4910
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $HF6478_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli origami DE3 . plasmid . . pET32a . . . 4910 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4910
_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 HF6478 [U-15N] . . 1 $HF6478_monomer . . 1.5 . . mM . . . . 4910 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 4910
_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 HF6478 . . . 1 $HF6478_monomer . . 1.2 . . mM . . . . 4910 2
stop_
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Ex-cond_1
_Sample_condition_list.Entry_ID 4910
_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 4.5 0.2 n/a 4910 1
temperature 298 1 K 4910 1
stop_
save_
############################
# Computer software used #
############################
save_NDEE
_Software.Sf_category software
_Software.Sf_framecode NDEE
_Software.Entry_ID 4910
_Software.ID 1
_Software.Type .
_Software.Name NDEE
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Spinup Inc.' 'Dortmund, Germany.' . 4910 1
stop_
save_
save_nmrview
_Software.Sf_category software
_Software.Sf_framecode nmrview
_Software.Entry_ID 4910
_Software.ID 2
_Software.Type .
_Software.Name NMRView
_Software.Version 4.1.0
_Software.DOI .
_Software.Details .
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $ref-1 4910 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 4910
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4910
_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_spectrometer Bruker DRX . 600 . . . 4910 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 4910
_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-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
2 2D-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
3 2D-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
4 1H-15N-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
5 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
6 3D-1H-15N-TOCSY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
7 3D-1H-15N-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
8 3D-1H-15N/1H-15N-HMQC-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4910 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 4910
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4910 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4910 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_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 4910
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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
;
several unassigned signals were observed that may correspond to peptide
fragments due to self degradation of the protein
;
_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-TOCSY . . . 4910 1
2 2D-NOESY . . . 4910 1
3 2D-COSY . . . 4910 1
4 1H-15N-HSQC . . . 4910 1
5 HNHA . . . 4910 1
6 3D-1H-15N-TOCSY-HSQC . . . 4910 1
7 3D-1H-15N-NOESY-HSQC . . . 4910 1
8 3D-1H-15N/1H-15N-HMQC-NOESY-HSQC . . . 4910 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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 LYS HA H 1 4.074 0.02 . 1 . . . . . . . . . 4910 1
2 . 1 1 1 1 LYS HB2 H 1 1.932 0.02 . 1 . . . . . . . . . 4910 1
3 . 1 1 1 1 LYS HB3 H 1 1.932 0.02 . 1 . . . . . . . . . 4910 1
4 . 1 1 1 1 LYS HG2 H 1 1.434 0.02 . 1 . . . . . . . . . 4910 1
5 . 1 1 1 1 LYS HG3 H 1 1.434 0.02 . 1 . . . . . . . . . 4910 1
6 . 1 1 1 1 LYS HD2 H 1 1.714 0.02 . 1 . . . . . . . . . 4910 1
7 . 1 1 1 1 LYS HD3 H 1 1.714 0.02 . 1 . . . . . . . . . 4910 1
8 . 1 1 1 1 LYS HE2 H 1 3.011 0.02 . 1 . . . . . . . . . 4910 1
9 . 1 1 1 1 LYS HE3 H 1 3.011 0.02 . 1 . . . . . . . . . 4910 1
10 . 1 1 2 2 ASN HA H 1 4.698 0.02 . 2 . . . . . . . . . 4910 1
11 . 1 1 2 2 ASN HB2 H 1 2.901 0.02 . 2 . . . . . . . . . 4910 1
12 . 1 1 2 2 ASN HB3 H 1 2.841 0.02 . 2 . . . . . . . . . 4910 1
13 . 1 1 2 2 ASN HD21 H 1 7.677 0.02 . 2 . . . . . . . . . 4910 1
14 . 1 1 2 2 ASN HD22 H 1 6.977 0.02 . 2 . . . . . . . . . 4910 1
15 . 1 1 2 2 ASN ND2 N 15 112.685 0.2 . 1 . . . . . . . . . 4910 1
16 . 1 1 3 3 GLU H H 1 8.949 0.02 . 1 . . . . . . . . . 4910 1
17 . 1 1 3 3 GLU HA H 1 4.22 0.02 . 1 . . . . . . . . . 4910 1
18 . 1 1 3 3 GLU HB2 H 1 1.969 0.02 . 1 . . . . . . . . . 4910 1
19 . 1 1 3 3 GLU HB3 H 1 1.969 0.02 . 1 . . . . . . . . . 4910 1
20 . 1 1 3 3 GLU HG2 H 1 2.326 0.02 . 1 . . . . . . . . . 4910 1
21 . 1 1 3 3 GLU HG3 H 1 2.326 0.02 . 1 . . . . . . . . . 4910 1
22 . 1 1 3 3 GLU N N 15 122.075 0.2 . 1 . . . . . . . . . 4910 1
23 . 1 1 4 4 ASP H H 1 8.359 0.02 . 1 . . . . . . . . . 4910 1
24 . 1 1 4 4 ASP HA H 1 4.458 0.02 . 1 . . . . . . . . . 4910 1
25 . 1 1 4 4 ASP HB2 H 1 2.686 0.02 . 1 . . . . . . . . . 4910 1
26 . 1 1 4 4 ASP HB3 H 1 2.686 0.02 . 1 . . . . . . . . . 4910 1
27 . 1 1 4 4 ASP N N 15 120.436 0.2 . 1 . . . . . . . . . 4910 1
28 . 1 1 5 5 GLN H H 1 8.161 0.02 . 1 . . . . . . . . . 4910 1
29 . 1 1 5 5 GLN HA H 1 4.102 0.02 . 1 . . . . . . . . . 4910 1
30 . 1 1 5 5 GLN HB2 H 1 2.024 0.02 . 1 . . . . . . . . . 4910 1
31 . 1 1 5 5 GLN HB3 H 1 2.024 0.02 . 1 . . . . . . . . . 4910 1
32 . 1 1 5 5 GLN HG2 H 1 2.348 0.02 . 1 . . . . . . . . . 4910 1
33 . 1 1 5 5 GLN HG3 H 1 2.348 0.02 . 1 . . . . . . . . . 4910 1
34 . 1 1 5 5 GLN N N 15 119.264 0.2 . 1 . . . . . . . . . 4910 1
35 . 1 1 6 6 GLU H H 1 8.263 0.02 . 1 . . . . . . . . . 4910 1
36 . 1 1 6 6 GLU HA H 1 4.116 0.02 . 1 . . . . . . . . . 4910 1
37 . 1 1 6 6 GLU HB2 H 1 2.065 0.02 . 1 . . . . . . . . . 4910 1
38 . 1 1 6 6 GLU HB3 H 1 2.065 0.02 . 1 . . . . . . . . . 4910 1
39 . 1 1 6 6 GLU HG2 H 1 2.328 0.02 . 1 . . . . . . . . . 4910 1
40 . 1 1 6 6 GLU HG3 H 1 2.328 0.02 . 1 . . . . . . . . . 4910 1
41 . 1 1 6 6 GLU N N 15 120.829 0.2 . 1 . . . . . . . . . 4910 1
42 . 1 1 7 7 MET H H 1 8.347 0.02 . 1 . . . . . . . . . 4910 1
43 . 1 1 7 7 MET HA H 1 4.353 0.02 . 1 . . . . . . . . . 4910 1
44 . 1 1 7 7 MET HB2 H 1 2.211 0.02 . 1 . . . . . . . . . 4910 1
45 . 1 1 7 7 MET HB3 H 1 2.211 0.02 . 1 . . . . . . . . . 4910 1
46 . 1 1 7 7 MET HG2 H 1 2.686 0.02 . 1 . . . . . . . . . 4910 1
47 . 1 1 7 7 MET HG3 H 1 2.686 0.02 . 1 . . . . . . . . . 4910 1
48 . 1 1 7 7 MET N N 15 120.436 0.2 . 1 . . . . . . . . . 4910 1
49 . 1 1 11 11 PHE H H 1 7.601 0.02 . 1 . . . . . . . . . 4910 1
50 . 1 1 11 11 PHE HA H 1 4.729 0.02 . 1 . . . . . . . . . 4910 1
51 . 1 1 11 11 PHE HB2 H 1 3.629 0.02 . 2 . . . . . . . . . 4910 1
52 . 1 1 11 11 PHE HB3 H 1 2.719 0.02 . 2 . . . . . . . . . 4910 1
53 . 1 1 11 11 PHE HD1 H 1 7.105 0.02 . 1 . . . . . . . . . 4910 1
54 . 1 1 11 11 PHE HD2 H 1 7.105 0.02 . 1 . . . . . . . . . 4910 1
55 . 1 1 11 11 PHE N N 15 116.129 0.2 . 1 . . . . . . . . . 4910 1
56 . 1 1 12 12 GLN H H 1 7.563 0.02 . 1 . . . . . . . . . 4910 1
57 . 1 1 12 12 GLN HA H 1 3.873 0.02 . 1 . . . . . . . . . 4910 1
58 . 1 1 12 12 GLN HB2 H 1 2.105 0.02 . 1 . . . . . . . . . 4910 1
59 . 1 1 12 12 GLN HB3 H 1 2.105 0.02 . 1 . . . . . . . . . 4910 1
60 . 1 1 12 12 GLN HG2 H 1 2.469 0.02 . 1 . . . . . . . . . 4910 1
61 . 1 1 12 12 GLN HG3 H 1 2.469 0.02 . 1 . . . . . . . . . 4910 1
62 . 1 1 12 12 GLN HE21 H 1 7.388 0.02 . 2 . . . . . . . . . 4910 1
63 . 1 1 12 12 GLN HE22 H 1 6.821 0.02 . 2 . . . . . . . . . 4910 1
64 . 1 1 12 12 GLN N N 15 120.496 0.2 . 1 . . . . . . . . . 4910 1
65 . 1 1 12 12 GLN NE2 N 15 111.151 0.2 . 1 . . . . . . . . . 4910 1
66 . 1 1 13 13 ALA H H 1 8.022 0.02 . 1 . . . . . . . . . 4910 1
67 . 1 1 13 13 ALA HA H 1 4.108 0.02 . 1 . . . . . . . . . 4910 1
68 . 1 1 13 13 ALA HB1 H 1 1.029 0.02 . 1 . . . . . . . . . 4910 1
69 . 1 1 13 13 ALA HB2 H 1 1.029 0.02 . 1 . . . . . . . . . 4910 1
70 . 1 1 13 13 ALA HB3 H 1 1.029 0.02 . 1 . . . . . . . . . 4910 1
71 . 1 1 13 13 ALA N N 15 118.87 0.2 . 1 . . . . . . . . . 4910 1
72 . 1 1 14 14 PHE H H 1 7.713 0.02 . 1 . . . . . . . . . 4910 1
73 . 1 1 14 14 PHE HA H 1 4.792 0.02 . 1 . . . . . . . . . 4910 1
74 . 1 1 14 14 PHE HB2 H 1 3.971 0.02 . 2 . . . . . . . . . 4910 1
75 . 1 1 14 14 PHE HB3 H 1 2.961 0.02 . 2 . . . . . . . . . 4910 1
76 . 1 1 14 14 PHE HD1 H 1 7.469 0.02 . 1 . . . . . . . . . 4910 1
77 . 1 1 14 14 PHE HD2 H 1 7.469 0.02 . 1 . . . . . . . . . 4910 1
78 . 1 1 14 14 PHE HE1 H 1 7.561 0.02 . 1 . . . . . . . . . 4910 1
79 . 1 1 14 14 PHE HE2 H 1 7.561 0.02 . 1 . . . . . . . . . 4910 1
80 . 1 1 14 14 PHE N N 15 115.793 0.2 . 1 . . . . . . . . . 4910 1
81 . 1 1 15 15 MET H H 1 7.45 0.02 . 1 . . . . . . . . . 4910 1
82 . 1 1 15 15 MET HA H 1 5.177 0.02 . 1 . . . . . . . . . 4910 1
83 . 1 1 15 15 MET HB2 H 1 2.136 0.02 . 2 . . . . . . . . . 4910 1
84 . 1 1 15 15 MET HB3 H 1 1.998 0.02 . 2 . . . . . . . . . 4910 1
85 . 1 1 15 15 MET HG2 H 1 2.684 0.02 . 2 . . . . . . . . . 4910 1
86 . 1 1 15 15 MET HG3 H 1 2.38 0.02 . 2 . . . . . . . . . 4910 1
87 . 1 1 15 15 MET HE1 H 1 1.767 0.02 . 1 . . . . . . . . . 4910 1
88 . 1 1 15 15 MET HE2 H 1 1.767 0.02 . 1 . . . . . . . . . 4910 1
89 . 1 1 15 15 MET HE3 H 1 1.767 0.02 . 1 . . . . . . . . . 4910 1
90 . 1 1 15 15 MET N N 15 120.918 0.2 . 1 . . . . . . . . . 4910 1
91 . 1 1 16 16 LYS H H 1 9.506 0.02 . 1 . . . . . . . . . 4910 1
92 . 1 1 16 16 LYS HA H 1 4.565 0.02 . 1 . . . . . . . . . 4910 1
93 . 1 1 16 16 LYS HB2 H 1 1.844 0.02 . 1 . . . . . . . . . 4910 1
94 . 1 1 16 16 LYS HB3 H 1 1.844 0.02 . 1 . . . . . . . . . 4910 1
95 . 1 1 16 16 LYS HG2 H 1 1.389 0.02 . 1 . . . . . . . . . 4910 1
96 . 1 1 16 16 LYS HG3 H 1 1.389 0.02 . 1 . . . . . . . . . 4910 1
97 . 1 1 16 16 LYS HD2 H 1 1.573 0.02 . 1 . . . . . . . . . 4910 1
98 . 1 1 16 16 LYS HD3 H 1 1.573 0.02 . 1 . . . . . . . . . 4910 1
99 . 1 1 16 16 LYS HE2 H 1 2.877 0.02 . 1 . . . . . . . . . 4910 1
100 . 1 1 16 16 LYS HE3 H 1 2.877 0.02 . 1 . . . . . . . . . 4910 1
101 . 1 1 16 16 LYS N N 15 124.225 0.2 . 1 . . . . . . . . . 4910 1
102 . 1 1 17 17 ASN H H 1 9.558 0.02 . 1 . . . . . . . . . 4910 1
103 . 1 1 17 17 ASN HA H 1 4.407 0.02 . 1 . . . . . . . . . 4910 1
104 . 1 1 17 17 ASN HB2 H 1 3.114 0.02 . 2 . . . . . . . . . 4910 1
105 . 1 1 17 17 ASN HB3 H 1 2.842 0.02 . 2 . . . . . . . . . 4910 1
106 . 1 1 17 17 ASN HD21 H 1 7.627 0.02 . 2 . . . . . . . . . 4910 1
107 . 1 1 17 17 ASN HD22 H 1 6.97 0.02 . 2 . . . . . . . . . 4910 1
108 . 1 1 17 17 ASN N N 15 124.885 0.2 . 1 . . . . . . . . . 4910 1
109 . 1 1 17 17 ASN ND2 N 15 112.685 0.2 . 1 . . . . . . . . . 4910 1
110 . 1 1 18 18 GLY H H 1 8.786 0.02 . 1 . . . . . . . . . 4910 1
111 . 1 1 18 18 GLY HA2 H 1 4.146 0.02 . 2 . . . . . . . . . 4910 1
112 . 1 1 18 18 GLY HA3 H 1 3.528 0.02 . 2 . . . . . . . . . 4910 1
113 . 1 1 18 18 GLY N N 15 103.917 0.2 . 1 . . . . . . . . . 4910 1
114 . 1 1 19 19 LYS H H 1 7.713 0.02 . 1 . . . . . . . . . 4910 1
115 . 1 1 19 19 LYS HA H 1 4.663 0.02 . 1 . . . . . . . . . 4910 1
116 . 1 1 19 19 LYS HB2 H 1 1.758 0.02 . 2 . . . . . . . . . 4910 1
117 . 1 1 19 19 LYS HB3 H 1 1.37 0.02 . 2 . . . . . . . . . 4910 1
118 . 1 1 19 19 LYS HG2 H 1 1.196 0.02 . 1 . . . . . . . . . 4910 1
119 . 1 1 19 19 LYS HG3 H 1 1.196 0.02 . 1 . . . . . . . . . 4910 1
120 . 1 1 19 19 LYS HD2 H 1 1.615 0.02 . 1 . . . . . . . . . 4910 1
121 . 1 1 19 19 LYS HD3 H 1 1.615 0.02 . 1 . . . . . . . . . 4910 1
122 . 1 1 19 19 LYS HE2 H 1 2.95 0.02 . 1 . . . . . . . . . 4910 1
123 . 1 1 19 19 LYS HE3 H 1 2.95 0.02 . 1 . . . . . . . . . 4910 1
124 . 1 1 19 19 LYS N N 15 119.685 0.2 . 1 . . . . . . . . . 4910 1
125 . 1 1 21 21 PHE H H 1 8.179 0.02 . 1 . . . . . . . . . 4910 1
126 . 1 1 21 21 PHE HA H 1 4.64 0.02 . 1 . . . . . . . . . 4910 1
127 . 1 1 21 21 PHE HB2 H 1 3.082 0.02 . 1 . . . . . . . . . 4910 1
128 . 1 1 21 21 PHE HB3 H 1 3.082 0.02 . 1 . . . . . . . . . 4910 1
129 . 1 1 21 21 PHE HD1 H 1 7.372 0.02 . 1 . . . . . . . . . 4910 1
130 . 1 1 21 21 PHE HD2 H 1 7.372 0.02 . 1 . . . . . . . . . 4910 1
131 . 1 1 21 21 PHE HE1 H 1 7.454 0.02 . 1 . . . . . . . . . 4910 1
132 . 1 1 21 21 PHE HE2 H 1 7.454 0.02 . 1 . . . . . . . . . 4910 1
133 . 1 1 21 21 PHE N N 15 128.064 0.2 . 1 . . . . . . . . . 4910 1
134 . 1 1 22 22 CYS H H 1 8.333 0.02 . 1 . . . . . . . . . 4910 1
135 . 1 1 22 22 CYS HA H 1 4.299 0.02 . 1 . . . . . . . . . 4910 1
136 . 1 1 22 22 CYS HB2 H 1 2.641 0.02 . 1 . . . . . . . . . 4910 1
137 . 1 1 22 22 CYS HB3 H 1 2.641 0.02 . 1 . . . . . . . . . 4910 1
138 . 1 1 22 22 CYS N N 15 122.885 0.2 . 1 . . . . . . . . . 4910 1
139 . 1 1 24 24 GLN H H 1 8.514 0.02 . 1 . . . . . . . . . 4910 1
140 . 1 1 24 24 GLN HA H 1 4.578 0.02 . 1 . . . . . . . . . 4910 1
141 . 1 1 24 24 GLN HB2 H 1 1.929 0.02 . 1 . . . . . . . . . 4910 1
142 . 1 1 24 24 GLN HB3 H 1 1.929 0.02 . 1 . . . . . . . . . 4910 1
143 . 1 1 24 24 GLN HG2 H 1 2.346 0.02 . 1 . . . . . . . . . 4910 1
144 . 1 1 24 24 GLN HG3 H 1 2.346 0.02 . 1 . . . . . . . . . 4910 1
145 . 1 1 24 24 GLN HE21 H 1 7.456 0.02 . 2 . . . . . . . . . 4910 1
146 . 1 1 24 24 GLN HE22 H 1 6.83 0.02 . 2 . . . . . . . . . 4910 1
147 . 1 1 24 24 GLN N N 15 117.267 0.2 . 1 . . . . . . . . . 4910 1
148 . 1 1 24 24 GLN NE2 N 15 112.695 0.2 . 1 . . . . . . . . . 4910 1
149 . 1 1 25 25 ASP H H 1 7.984 0.02 . 1 . . . . . . . . . 4910 1
150 . 1 1 25 25 ASP HA H 1 4.526 0.02 . 1 . . . . . . . . . 4910 1
151 . 1 1 25 25 ASP HB3 H 1 2.682 0.02 . 1 . . . . . . . . . 4910 1
152 . 1 1 25 25 ASP HB2 H 1 2.682 0.02 . 1 . . . . . . . . . 4910 1
153 . 1 1 25 25 ASP N N 15 119.946 0.2 . 1 . . . . . . . . . 4910 1
154 . 1 1 26 26 LYS H H 1 8.632 0.02 . 1 . . . . . . . . . 4910 1
155 . 1 1 26 26 LYS HA H 1 4.159 0.02 . 1 . . . . . . . . . 4910 1
156 . 1 1 26 26 LYS HB2 H 1 1.89 0.02 . 1 . . . . . . . . . 4910 1
157 . 1 1 26 26 LYS HB3 H 1 1.89 0.02 . 1 . . . . . . . . . 4910 1
158 . 1 1 26 26 LYS HG2 H 1 1.526 0.02 . 1 . . . . . . . . . 4910 1
159 . 1 1 26 26 LYS HG3 H 1 1.526 0.02 . 1 . . . . . . . . . 4910 1
160 . 1 1 26 26 LYS HD2 H 1 1.695 0.02 . 1 . . . . . . . . . 4910 1
161 . 1 1 26 26 LYS HD3 H 1 1.695 0.02 . 1 . . . . . . . . . 4910 1
162 . 1 1 26 26 LYS N N 15 124.086 0.2 . 1 . . . . . . . . . 4910 1
163 . 1 1 27 27 LYS H H 1 8.71 0.02 . 1 . . . . . . . . . 4910 1
164 . 1 1 27 27 LYS HA H 1 4.096 0.02 . 1 . . . . . . . . . 4910 1
165 . 1 1 27 27 LYS HB2 H 1 1.679 0.02 . 2 . . . . . . . . . 4910 1
166 . 1 1 27 27 LYS HB3 H 1 1.539 0.02 . 2 . . . . . . . . . 4910 1
167 . 1 1 27 27 LYS HG2 H 1 0.992 0.02 . 2 . . . . . . . . . 4910 1
168 . 1 1 27 27 LYS HG3 H 1 0.757 0.02 . 2 . . . . . . . . . 4910 1
169 . 1 1 27 27 LYS HD2 H 1 1.425 0.02 . 1 . . . . . . . . . 4910 1
170 . 1 1 27 27 LYS HD3 H 1 1.425 0.02 . 1 . . . . . . . . . 4910 1
171 . 1 1 27 27 LYS N N 15 119.101 0.2 . 1 . . . . . . . . . 4910 1
172 . 1 1 28 28 PHE H H 1 7.721 0.02 . 1 . . . . . . . . . 4910 1
173 . 1 1 28 28 PHE HA H 1 4.227 0.02 . 1 . . . . . . . . . 4910 1
174 . 1 1 28 28 PHE HB2 H 1 2.997 0.02 . 2 . . . . . . . . . 4910 1
175 . 1 1 28 28 PHE HB3 H 1 2.607 0.02 . 2 . . . . . . . . . 4910 1
176 . 1 1 28 28 PHE HD1 H 1 7.33 0.02 . 1 . . . . . . . . . 4910 1
177 . 1 1 28 28 PHE HD2 H 1 7.33 0.02 . 1 . . . . . . . . . 4910 1
178 . 1 1 28 28 PHE HE1 H 1 7.257 0.02 . 1 . . . . . . . . . 4910 1
179 . 1 1 28 28 PHE HE2 H 1 7.257 0.02 . 1 . . . . . . . . . 4910 1
180 . 1 1 28 28 PHE N N 15 118.37 0.2 . 1 . . . . . . . . . 4910 1
181 . 1 1 29 29 PHE H H 1 7.523 0.02 . 1 . . . . . . . . . 4910 1
182 . 1 1 29 29 PHE HA H 1 4.566 0.02 . 1 . . . . . . . . . 4910 1
183 . 1 1 29 29 PHE HB2 H 1 3.416 0.02 . 2 . . . . . . . . . 4910 1
184 . 1 1 29 29 PHE HB3 H 1 2.956 0.02 . 2 . . . . . . . . . 4910 1
185 . 1 1 29 29 PHE HD1 H 1 7.328 0.02 . 1 . . . . . . . . . 4910 1
186 . 1 1 29 29 PHE HD2 H 1 7.328 0.02 . 1 . . . . . . . . . 4910 1
187 . 1 1 29 29 PHE N N 15 112.705 0.2 . 1 . . . . . . . . . 4910 1
188 . 1 1 30 30 GLN H H 1 7.567 0.02 . 1 . . . . . . . . . 4910 1
189 . 1 1 30 30 GLN HA H 1 4.402 0.02 . 1 . . . . . . . . . 4910 1
190 . 1 1 30 30 GLN HB2 H 1 2.069 0.02 . 1 . . . . . . . . . 4910 1
191 . 1 1 30 30 GLN HB3 H 1 2.069 0.02 . 1 . . . . . . . . . 4910 1
192 . 1 1 30 30 GLN HG2 H 1 2.475 0.02 . 2 . . . . . . . . . 4910 1
193 . 1 1 30 30 GLN HG3 H 1 2.354 0.02 . 2 . . . . . . . . . 4910 1
194 . 1 1 30 30 GLN HE21 H 1 7.439 0.02 . 2 . . . . . . . . . 4910 1
195 . 1 1 30 30 GLN HE22 H 1 6.876 0.02 . 2 . . . . . . . . . 4910 1
196 . 1 1 30 30 GLN N N 15 115.984 0.2 . 1 . . . . . . . . . 4910 1
197 . 1 1 30 30 GLN NE2 N 15 111.769 0.2 . 1 . . . . . . . . . 4910 1
198 . 1 1 31 31 SER H H 1 7.719 0.02 . 1 . . . . . . . . . 4910 1
199 . 1 1 31 31 SER HA H 1 4.769 0.02 . 1 . . . . . . . . . 4910 1
200 . 1 1 31 31 SER HB2 H 1 4.193 0.02 . 2 . . . . . . . . . 4910 1
201 . 1 1 31 31 SER HB3 H 1 3.929 0.02 . 2 . . . . . . . . . 4910 1
202 . 1 1 31 31 SER N N 15 112.316 0.2 . 1 . . . . . . . . . 4910 1
203 . 1 1 33 33 ASP H H 1 8.494 0.02 . 1 . . . . . . . . . 4910 1
204 . 1 1 33 33 ASP HA H 1 4.44 0.02 . 1 . . . . . . . . . 4910 1
205 . 1 1 33 33 ASP HB2 H 1 2.616 0.02 . 1 . . . . . . . . . 4910 1
206 . 1 1 33 33 ASP HB3 H 1 2.616 0.02 . 1 . . . . . . . . . 4910 1
207 . 1 1 33 33 ASP N N 15 117.189 0.2 . 1 . . . . . . . . . 4910 1
208 . 1 1 34 34 GLY H H 1 8.096 0.02 . 1 . . . . . . . . . 4910 1
209 . 1 1 34 34 GLY HA2 H 1 4.419 0.02 . 2 . . . . . . . . . 4910 1
210 . 1 1 34 34 GLY HA3 H 1 3.967 0.02 . 2 . . . . . . . . . 4910 1
211 . 1 1 34 34 GLY N N 15 111.248 0.2 . 1 . . . . . . . . . 4910 1
212 . 1 1 35 35 ILE H H 1 8.052 0.02 . 1 . . . . . . . . . 4910 1
213 . 1 1 35 35 ILE HA H 1 3.615 0.02 . 1 . . . . . . . . . 4910 1
214 . 1 1 35 35 ILE HB H 1 1.952 0.02 . 1 . . . . . . . . . 4910 1
215 . 1 1 35 35 ILE HG12 H 1 1.154 0.02 . 1 . . . . . . . . . 4910 1
216 . 1 1 35 35 ILE HG13 H 1 1.154 0.02 . 1 . . . . . . . . . 4910 1
217 . 1 1 35 35 ILE HG21 H 1 0.949 0.02 . 1 . . . . . . . . . 4910 1
218 . 1 1 35 35 ILE HG22 H 1 0.949 0.02 . 1 . . . . . . . . . 4910 1
219 . 1 1 35 35 ILE HG23 H 1 0.949 0.02 . 1 . . . . . . . . . 4910 1
220 . 1 1 35 35 ILE HD11 H 1 0.915 0.02 . 1 . . . . . . . . . 4910 1
221 . 1 1 35 35 ILE HD12 H 1 0.915 0.02 . 1 . . . . . . . . . 4910 1
222 . 1 1 35 35 ILE HD13 H 1 0.915 0.02 . 1 . . . . . . . . . 4910 1
223 . 1 1 35 35 ILE N N 15 123.229 0.2 . 1 . . . . . . . . . 4910 1
224 . 1 1 36 36 MET H H 1 8.358 0.02 . 1 . . . . . . . . . 4910 1
225 . 1 1 36 36 MET HA H 1 4.253 0.02 . 1 . . . . . . . . . 4910 1
226 . 1 1 36 36 MET HB2 H 1 2.299 0.02 . 2 . . . . . . . . . 4910 1
227 . 1 1 36 36 MET HB3 H 1 2.19 0.02 . 2 . . . . . . . . . 4910 1
228 . 1 1 36 36 MET HG2 H 1 2.819 0.02 . 2 . . . . . . . . . 4910 1
229 . 1 1 36 36 MET HG3 H 1 2.667 0.02 . 2 . . . . . . . . . 4910 1
230 . 1 1 36 36 MET N N 15 118.955 0.2 . 1 . . . . . . . . . 4910 1
231 . 1 1 37 37 PHE H H 1 8.014 0.02 . 1 . . . . . . . . . 4910 1
232 . 1 1 37 37 PHE HA H 1 4.402 0.02 . 1 . . . . . . . . . 4910 1
233 . 1 1 37 37 PHE HB2 H 1 3.453 0.02 . 2 . . . . . . . . . 4910 1
234 . 1 1 37 37 PHE HB3 H 1 3.342 0.02 . 2 . . . . . . . . . 4910 1
235 . 1 1 37 37 PHE N N 15 122.212 0.2 . 1 . . . . . . . . . 4910 1
236 . 1 1 38 38 ILE H H 1 8.305 0.02 . 1 . . . . . . . . . 4910 1
237 . 1 1 38 38 ILE HA H 1 3.491 0.02 . 1 . . . . . . . . . 4910 1
238 . 1 1 38 38 ILE HB H 1 1.94 0.02 . 1 . . . . . . . . . 4910 1
239 . 1 1 38 38 ILE HG12 H 1 1.408 0.02 . 2 . . . . . . . . . 4910 1
240 . 1 1 38 38 ILE HG13 H 1 1.185 0.02 . 2 . . . . . . . . . 4910 1
241 . 1 1 38 38 ILE HG21 H 1 0.829 0.02 . 1 . . . . . . . . . 4910 1
242 . 1 1 38 38 ILE HG22 H 1 0.829 0.02 . 1 . . . . . . . . . 4910 1
243 . 1 1 38 38 ILE HG23 H 1 0.829 0.02 . 1 . . . . . . . . . 4910 1
244 . 1 1 38 38 ILE HD11 H 1 0.421 0.02 . 1 . . . . . . . . . 4910 1
245 . 1 1 38 38 ILE HD12 H 1 0.421 0.02 . 1 . . . . . . . . . 4910 1
246 . 1 1 38 38 ILE HD13 H 1 0.421 0.02 . 1 . . . . . . . . . 4910 1
247 . 1 1 38 38 ILE N N 15 119.005 0.2 . 1 . . . . . . . . . 4910 1
248 . 1 1 39 39 ASN H H 1 8.449 0.02 . 1 . . . . . . . . . 4910 1
249 . 1 1 39 39 ASN HA H 1 4.45 0.02 . 1 . . . . . . . . . 4910 1
250 . 1 1 39 39 ASN HB2 H 1 2.88 0.02 . 1 . . . . . . . . . 4910 1
251 . 1 1 39 39 ASN HB3 H 1 2.88 0.02 . 1 . . . . . . . . . 4910 1
252 . 1 1 39 39 ASN N N 15 121.208 0.2 . 1 . . . . . . . . . 4910 1
253 . 1 1 40 40 LYS H H 1 8.401 0.02 . 1 . . . . . . . . . 4910 1
254 . 1 1 40 40 LYS HA H 1 3.944 0.02 . 1 . . . . . . . . . 4910 1
255 . 1 1 40 40 LYS HB2 H 1 2.022 0.02 . 2 . . . . . . . . . 4910 1
256 . 1 1 40 40 LYS HB3 H 1 1.933 0.02 . 2 . . . . . . . . . 4910 1
257 . 1 1 40 40 LYS HG2 H 1 1.595 0.02 . 1 . . . . . . . . . 4910 1
258 . 1 1 40 40 LYS HG3 H 1 1.595 0.02 . 1 . . . . . . . . . 4910 1
259 . 1 1 40 40 LYS HD2 H 1 1.823 0.02 . 1 . . . . . . . . . 4910 1
260 . 1 1 40 40 LYS HD3 H 1 1.823 0.02 . 1 . . . . . . . . . 4910 1
261 . 1 1 40 40 LYS HE2 H 1 3.039 0.02 . 1 . . . . . . . . . 4910 1
262 . 1 1 40 40 LYS HE3 H 1 3.039 0.02 . 1 . . . . . . . . . 4910 1
263 . 1 1 40 40 LYS N N 15 123.147 0.2 . 1 . . . . . . . . . 4910 1
264 . 1 1 41 41 CYS H H 1 8.01 0.02 . 1 . . . . . . . . . 4910 1
265 . 1 1 41 41 CYS HA H 1 3.516 0.02 . 1 . . . . . . . . . 4910 1
266 . 1 1 41 41 CYS HB2 H 1 2.865 0.02 . 2 . . . . . . . . . 4910 1
267 . 1 1 41 41 CYS HB3 H 1 2.19 0.02 . 2 . . . . . . . . . 4910 1
268 . 1 1 41 41 CYS N N 15 120.58 0.2 . 1 . . . . . . . . . 4910 1
269 . 1 1 42 42 ALA H H 1 7.675 0.02 . 1 . . . . . . . . . 4910 1
270 . 1 1 42 42 ALA HA H 1 3.841 0.02 . 1 . . . . . . . . . 4910 1
271 . 1 1 42 42 ALA HB1 H 1 1.471 0.02 . 1 . . . . . . . . . 4910 1
272 . 1 1 42 42 ALA HB2 H 1 1.471 0.02 . 1 . . . . . . . . . 4910 1
273 . 1 1 42 42 ALA HB3 H 1 1.471 0.02 . 1 . . . . . . . . . 4910 1
274 . 1 1 42 42 ALA N N 15 120.227 0.2 . 1 . . . . . . . . . 4910 1
275 . 1 1 43 43 THR H H 1 7.834 0.02 . 1 . . . . . . . . . 4910 1
276 . 1 1 43 43 THR HA H 1 3.955 0.02 . 1 . . . . . . . . . 4910 1
277 . 1 1 43 43 THR HB H 1 4.263 0.02 . 1 . . . . . . . . . 4910 1
278 . 1 1 43 43 THR HG21 H 1 1.225 0.02 . 1 . . . . . . . . . 4910 1
279 . 1 1 43 43 THR HG22 H 1 1.225 0.02 . 1 . . . . . . . . . 4910 1
280 . 1 1 43 43 THR HG23 H 1 1.225 0.02 . 1 . . . . . . . . . 4910 1
281 . 1 1 43 43 THR N N 15 115.791 0.2 . 1 . . . . . . . . . 4910 1
282 . 1 1 44 44 CYS H H 1 8.165 0.02 . 1 . . . . . . . . . 4910 1
283 . 1 1 44 44 CYS HA H 1 4.45 0.02 . 1 . . . . . . . . . 4910 1
284 . 1 1 44 44 CYS HB2 H 1 2.731 0.02 . 1 . . . . . . . . . 4910 1
285 . 1 1 44 44 CYS HB3 H 1 2.731 0.02 . 1 . . . . . . . . . 4910 1
286 . 1 1 44 44 CYS N N 15 119.236 0.2 . 1 . . . . . . . . . 4910 1
287 . 1 1 45 45 LYS H H 1 8.244 0.02 . 1 . . . . . . . . . 4910 1
288 . 1 1 45 45 LYS HA H 1 3.767 0.02 . 1 . . . . . . . . . 4910 1
289 . 1 1 45 45 LYS HB2 H 1 1.942 0.02 . 1 . . . . . . . . . 4910 1
290 . 1 1 45 45 LYS HB3 H 1 1.942 0.02 . 1 . . . . . . . . . 4910 1
291 . 1 1 45 45 LYS HG2 H 1 1.208 0.02 . 1 . . . . . . . . . 4910 1
292 . 1 1 45 45 LYS HG3 H 1 1.208 0.02 . 1 . . . . . . . . . 4910 1
293 . 1 1 45 45 LYS HD2 H 1 1.703 0.02 . 1 . . . . . . . . . 4910 1
294 . 1 1 45 45 LYS HD3 H 1 1.703 0.02 . 1 . . . . . . . . . 4910 1
295 . 1 1 45 45 LYS N N 15 123.721 0.2 . 1 . . . . . . . . . 4910 1
296 . 1 1 46 46 MET H H 1 7.471 0.02 . 1 . . . . . . . . . 4910 1
297 . 1 1 46 46 MET HA H 1 4.206 0.02 . 1 . . . . . . . . . 4910 1
298 . 1 1 46 46 MET HB2 H 1 2.19 0.02 . 1 . . . . . . . . . 4910 1
299 . 1 1 46 46 MET HB3 H 1 2.19 0.02 . 1 . . . . . . . . . 4910 1
300 . 1 1 46 46 MET HG2 H 1 2.697 0.02 . 2 . . . . . . . . . 4910 1
301 . 1 1 46 46 MET HG3 H 1 2.609 0.02 . 2 . . . . . . . . . 4910 1
302 . 1 1 46 46 MET N N 15 114.914 0.2 . 1 . . . . . . . . . 4910 1
303 . 1 1 47 47 ILE H H 1 7.413 0.02 . 1 . . . . . . . . . 4910 1
304 . 1 1 47 47 ILE HA H 1 3.796 0.02 . 1 . . . . . . . . . 4910 1
305 . 1 1 47 47 ILE HB H 1 1.977 0.02 . 1 . . . . . . . . . 4910 1
306 . 1 1 47 47 ILE HG12 H 1 1.7 0.02 . 2 . . . . . . . . . 4910 1
307 . 1 1 47 47 ILE HG13 H 1 1.201 0.02 . 2 . . . . . . . . . 4910 1
308 . 1 1 47 47 ILE HG21 H 1 0.863 0.02 . 1 . . . . . . . . . 4910 1
309 . 1 1 47 47 ILE HG22 H 1 0.863 0.02 . 1 . . . . . . . . . 4910 1
310 . 1 1 47 47 ILE HG23 H 1 0.863 0.02 . 1 . . . . . . . . . 4910 1
311 . 1 1 47 47 ILE HD11 H 1 0.881 0.02 . 1 . . . . . . . . . 4910 1
312 . 1 1 47 47 ILE HD12 H 1 0.881 0.02 . 1 . . . . . . . . . 4910 1
313 . 1 1 47 47 ILE HD13 H 1 0.881 0.02 . 1 . . . . . . . . . 4910 1
314 . 1 1 47 47 ILE N N 15 118.77 0.2 . 1 . . . . . . . . . 4910 1
315 . 1 1 49 49 GLU H H 1 8.013 0.02 . 1 . . . . . . . . . 4910 1
316 . 1 1 49 49 GLU HA H 1 4.117 0.02 . 1 . . . . . . . . . 4910 1
317 . 1 1 49 49 GLU HB2 H 1 2.098 0.02 . 1 . . . . . . . . . 4910 1
318 . 1 1 49 49 GLU HB3 H 1 2.098 0.02 . 1 . . . . . . . . . 4910 1
319 . 1 1 49 49 GLU HG2 H 1 2.671 0.02 . 2 . . . . . . . . . 4910 1
320 . 1 1 49 49 GLU HG3 H 1 2.468 0.02 . 2 . . . . . . . . . 4910 1
321 . 1 1 49 49 GLU N N 15 116.888 0.2 . 1 . . . . . . . . . 4910 1
322 . 1 1 50 50 LYS H H 1 7.569 0.02 . 1 . . . . . . . . . 4910 1
323 . 1 1 50 50 LYS HA H 1 4.214 0.02 . 1 . . . . . . . . . 4910 1
324 . 1 1 50 50 LYS HB2 H 1 1.945 0.02 . 1 . . . . . . . . . 4910 1
325 . 1 1 50 50 LYS HB3 H 1 1.945 0.02 . 1 . . . . . . . . . 4910 1
326 . 1 1 50 50 LYS HG2 H 1 1.508 0.02 . 1 . . . . . . . . . 4910 1
327 . 1 1 50 50 LYS HG3 H 1 1.508 0.02 . 1 . . . . . . . . . 4910 1
328 . 1 1 50 50 LYS HD2 H 1 1.722 0.02 . 1 . . . . . . . . . 4910 1
329 . 1 1 50 50 LYS HD3 H 1 1.722 0.02 . 1 . . . . . . . . . 4910 1
330 . 1 1 50 50 LYS HE2 H 1 3.004 0.02 . 1 . . . . . . . . . 4910 1
331 . 1 1 50 50 LYS HE3 H 1 3.004 0.02 . 1 . . . . . . . . . 4910 1
332 . 1 1 50 50 LYS N N 15 119.836 0.2 . 1 . . . . . . . . . 4910 1
333 . 1 1 51 51 GLU H H 1 7.987 0.02 . 1 . . . . . . . . . 4910 1
334 . 1 1 51 51 GLU HB2 H 1 2.015 0.02 . 1 . . . . . . . . . 4910 1
335 . 1 1 51 51 GLU HB3 H 1 2.015 0.02 . 1 . . . . . . . . . 4910 1
336 . 1 1 51 51 GLU HG2 H 1 2.423 0.02 . 2 . . . . . . . . . 4910 1
337 . 1 1 51 51 GLU HG3 H 1 2.343 0.02 . 2 . . . . . . . . . 4910 1
338 . 1 1 51 51 GLU N N 15 119.829 0.2 . 1 . . . . . . . . . 4910 1
339 . 1 1 52 52 ALA H H 1 7.923 0.02 . 1 . . . . . . . . . 4910 1
340 . 1 1 52 52 ALA HA H 1 4.238 0.02 . 1 . . . . . . . . . 4910 1
341 . 1 1 52 52 ALA HB1 H 1 1.442 0.02 . 1 . . . . . . . . . 4910 1
342 . 1 1 52 52 ALA HB2 H 1 1.442 0.02 . 1 . . . . . . . . . 4910 1
343 . 1 1 52 52 ALA HB3 H 1 1.442 0.02 . 1 . . . . . . . . . 4910 1
344 . 1 1 52 52 ALA N N 15 123.279 0.2 . 1 . . . . . . . . . 4910 1
345 . 1 1 53 53 LYS H H 1 8.001 0.02 . 1 . . . . . . . . . 4910 1
346 . 1 1 53 53 LYS HA H 1 4.33 0.02 . 1 . . . . . . . . . 4910 1
347 . 1 1 53 53 LYS HB2 H 1 1.841 0.02 . 1 . . . . . . . . . 4910 1
348 . 1 1 53 53 LYS HB3 H 1 1.841 0.02 . 1 . . . . . . . . . 4910 1
349 . 1 1 53 53 LYS HG2 H 1 1.457 0.02 . 1 . . . . . . . . . 4910 1
350 . 1 1 53 53 LYS HG3 H 1 1.457 0.02 . 1 . . . . . . . . . 4910 1
351 . 1 1 53 53 LYS HD2 H 1 1.704 0.02 . 1 . . . . . . . . . 4910 1
352 . 1 1 53 53 LYS HD3 H 1 1.704 0.02 . 1 . . . . . . . . . 4910 1
353 . 1 1 53 53 LYS HE2 H 1 3.011 0.02 . 1 . . . . . . . . . 4910 1
354 . 1 1 53 53 LYS HE3 H 1 3.011 0.02 . 1 . . . . . . . . . 4910 1
355 . 1 1 53 53 LYS N N 15 119.569 0.2 . 1 . . . . . . . . . 4910 1
356 . 1 1 54 54 SER H H 1 8.255 0.02 . 1 . . . . . . . . . 4910 1
357 . 1 1 54 54 SER HA H 1 4.463 0.02 . 1 . . . . . . . . . 4910 1
358 . 1 1 54 54 SER HB2 H 1 3.907 0.02 . 1 . . . . . . . . . 4910 1
359 . 1 1 54 54 SER HB3 H 1 3.907 0.02 . 1 . . . . . . . . . 4910 1
360 . 1 1 54 54 SER N N 15 117.314 0.2 . 1 . . . . . . . . . 4910 1
361 . 1 1 55 55 GLN H H 1 7.96 0.02 . 1 . . . . . . . . . 4910 1
362 . 1 1 55 55 GLN HA H 1 4.196 0.02 . 1 . . . . . . . . . 4910 1
363 . 1 1 55 55 GLN HB2 H 1 2.135 0.02 . 2 . . . . . . . . . 4910 1
364 . 1 1 55 55 GLN HB3 H 1 1.962 0.02 . 2 . . . . . . . . . 4910 1
365 . 1 1 55 55 GLN HG2 H 1 2.311 0.02 . 1 . . . . . . . . . 4910 1
366 . 1 1 55 55 GLN HG3 H 1 2.311 0.02 . 1 . . . . . . . . . 4910 1
367 . 1 1 55 55 GLN N N 15 126.692 0.2 . 1 . . . . . . . . . 4910 1
stop_
save_
save_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_2
_Assigned_chem_shift_list.Entry_ID 4910
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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
;
several unassigned signals were observed that may correspond to peptide
fragments due to self degradation of the protein
;
_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-TOCSY . . . 4910 2
2 2D-NOESY . . . 4910 2
3 2D-COSY . . . 4910 2
4 1H-15N-HSQC . . . 4910 2
5 HNHA . . . 4910 2
6 3D-1H-15N-TOCSY-HSQC . . . 4910 2
7 3D-1H-15N-NOESY-HSQC . . . 4910 2
8 3D-1H-15N/1H-15N-HMQC-NOESY-HSQC . . . 4910 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 LYS HA H 1 4.074 0.02 . 1 . . . . . . . . . 4910 2
2 . 1 1 1 1 LYS HB2 H 1 1.932 0.02 . 1 . . . . . . . . . 4910 2
3 . 1 1 1 1 LYS HB3 H 1 1.932 0.02 . 1 . . . . . . . . . 4910 2
4 . 1 1 1 1 LYS HG2 H 1 1.434 0.02 . 1 . . . . . . . . . 4910 2
5 . 1 1 1 1 LYS HG3 H 1 1.434 0.02 . 1 . . . . . . . . . 4910 2
6 . 1 1 1 1 LYS HD2 H 1 1.714 0.02 . 1 . . . . . . . . . 4910 2
7 . 1 1 1 1 LYS HD3 H 1 1.714 0.02 . 1 . . . . . . . . . 4910 2
8 . 1 1 1 1 LYS HE2 H 1 3.011 0.02 . 1 . . . . . . . . . 4910 2
9 . 1 1 1 1 LYS HE3 H 1 3.011 0.02 . 1 . . . . . . . . . 4910 2
10 . 1 1 2 2 ASN HA H 1 4.707 0.02 . 1 . . . . . . . . . 4910 2
11 . 1 1 2 2 ASN HB2 H 1 2.831 0.02 . 2 . . . . . . . . . 4910 2
12 . 1 1 2 2 ASN HB3 H 1 2.681 0.02 . 2 . . . . . . . . . 4910 2
13 . 1 1 2 2 ASN HD21 H 1 7.681 0.02 . 2 . . . . . . . . . 4910 2
14 . 1 1 2 2 ASN HD22 H 1 6.982 0.02 . 2 . . . . . . . . . 4910 2
15 . 1 1 3 3 GLU H H 1 8.934 0.02 . 1 . . . . . . . . . 4910 2
16 . 1 1 3 3 GLU HA H 1 4.237 0.02 . 1 . . . . . . . . . 4910 2
17 . 1 1 3 3 GLU HB2 H 1 2.082 0.02 . 2 . . . . . . . . . 4910 2
18 . 1 1 3 3 GLU HB3 H 1 1.972 0.02 . 2 . . . . . . . . . 4910 2
19 . 1 1 3 3 GLU HG2 H 1 2.349 0.02 . 1 . . . . . . . . . 4910 2
20 . 1 1 3 3 GLU HG3 H 1 2.349 0.02 . 1 . . . . . . . . . 4910 2
21 . 1 1 4 4 ASP H H 1 8.376 0.02 . 1 . . . . . . . . . 4910 2
22 . 1 1 4 4 ASP HA H 1 4.468 0.02 . 1 . . . . . . . . . 4910 2
23 . 1 1 4 4 ASP HB2 H 1 2.709 0.02 . 1 . . . . . . . . . 4910 2
24 . 1 1 4 4 ASP HB3 H 1 2.709 0.02 . 1 . . . . . . . . . 4910 2
25 . 1 1 5 5 GLN H H 1 8.189 0.02 . 1 . . . . . . . . . 4910 2
26 . 1 1 5 5 GLN HA H 1 4.115 0.02 . 1 . . . . . . . . . 4910 2
27 . 1 1 5 5 GLN HB2 H 1 2.118 0.02 . 2 . . . . . . . . . 4910 2
28 . 1 1 5 5 GLN HB3 H 1 2.027 0.02 . 2 . . . . . . . . . 4910 2
29 . 1 1 5 5 GLN HG2 H 1 2.364 0.02 . 1 . . . . . . . . . 4910 2
30 . 1 1 5 5 GLN HG3 H 1 2.364 0.02 . 1 . . . . . . . . . 4910 2
31 . 1 1 6 6 GLU H H 1 8.268 0.02 . 1 . . . . . . . . . 4910 2
32 . 1 1 6 6 GLU HA H 1 4.139 0.02 . 1 . . . . . . . . . 4910 2
33 . 1 1 6 6 GLU HB2 H 1 2.062 0.02 . 1 . . . . . . . . . 4910 2
34 . 1 1 6 6 GLU HB3 H 1 2.062 0.02 . 1 . . . . . . . . . 4910 2
35 . 1 1 6 6 GLU HG2 H 1 2.354 0.02 . 1 . . . . . . . . . 4910 2
36 . 1 1 6 6 GLU HG3 H 1 2.354 0.02 . 1 . . . . . . . . . 4910 2
37 . 1 1 7 7 MET H H 1 8.357 0.02 . 1 . . . . . . . . . 4910 2
38 . 1 1 7 7 MET HA H 1 4.355 0.02 . 1 . . . . . . . . . 4910 2
39 . 1 1 7 7 MET HB2 H 1 2.208 0.02 . 1 . . . . . . . . . 4910 2
40 . 1 1 7 7 MET HB3 H 1 2.208 0.02 . 1 . . . . . . . . . 4910 2
41 . 1 1 7 7 MET HG2 H 1 2.643 0.02 . 1 . . . . . . . . . 4910 2
42 . 1 1 7 7 MET HG3 H 1 2.643 0.02 . 1 . . . . . . . . . 4910 2
43 . 1 1 11 11 PHE H H 1 7.604 0.02 . 1 . . . . . . . . . 4910 2
44 . 1 1 11 11 PHE HA H 1 4.745 0.02 . 1 . . . . . . . . . 4910 2
45 . 1 1 11 11 PHE HB2 H 1 3.646 0.02 . 2 . . . . . . . . . 4910 2
46 . 1 1 11 11 PHE HB3 H 1 2.727 0.02 . 2 . . . . . . . . . 4910 2
47 . 1 1 11 11 PHE HD1 H 1 7.121 0.02 . 1 . . . . . . . . . 4910 2
48 . 1 1 11 11 PHE HD2 H 1 7.121 0.02 . 1 . . . . . . . . . 4910 2
49 . 1 1 11 11 PHE HE1 H 1 6.602 0.02 . 1 . . . . . . . . . 4910 2
50 . 1 1 11 11 PHE HE2 H 1 6.602 0.02 . 1 . . . . . . . . . 4910 2
51 . 1 1 11 11 PHE HZ H 1 6.784 0.02 . 1 . . . . . . . . . 4910 2
52 . 1 1 12 12 GLN H H 1 7.568 0.02 . 1 . . . . . . . . . 4910 2
53 . 1 1 12 12 GLN HA H 1 3.887 0.02 . 1 . . . . . . . . . 4910 2
54 . 1 1 12 12 GLN HB2 H 1 2.120 0.02 . 2 . . . . . . . . . 4910 2
55 . 1 1 12 12 GLN HB3 H 1 2.078 0.02 . 2 . . . . . . . . . 4910 2
56 . 1 1 12 12 GLN HG2 H 1 2.502 0.02 . 1 . . . . . . . . . 4910 2
57 . 1 1 12 12 GLN HG3 H 1 2.502 0.02 . 1 . . . . . . . . . 4910 2
58 . 1 1 12 12 GLN HE21 H 1 7.397 0.02 . 2 . . . . . . . . . 4910 2
59 . 1 1 12 12 GLN HE22 H 1 6.832 0.02 . 2 . . . . . . . . . 4910 2
60 . 1 1 13 13 ALA H H 1 8.044 0.02 . 1 . . . . . . . . . 4910 2
61 . 1 1 13 13 ALA HA H 1 4.110 0.02 . 1 . . . . . . . . . 4910 2
62 . 1 1 13 13 ALA HB1 H 1 1.036 0.02 . 1 . . . . . . . . . 4910 2
63 . 1 1 13 13 ALA HB2 H 1 1.036 0.02 . 1 . . . . . . . . . 4910 2
64 . 1 1 13 13 ALA HB3 H 1 1.036 0.02 . 1 . . . . . . . . . 4910 2
65 . 1 1 14 14 PHE H H 1 7.725 0.02 . 1 . . . . . . . . . 4910 2
66 . 1 1 14 14 PHE HA H 1 4.795 0.02 . 1 . . . . . . . . . 4910 2
67 . 1 1 14 14 PHE HB2 H 1 3.980 0.02 . 2 . . . . . . . . . 4910 2
68 . 1 1 14 14 PHE HB3 H 1 2.969 0.02 . 2 . . . . . . . . . 4910 2
69 . 1 1 14 14 PHE HD1 H 1 7.469 0.02 . 1 . . . . . . . . . 4910 2
70 . 1 1 14 14 PHE HD2 H 1 7.469 0.02 . 1 . . . . . . . . . 4910 2
71 . 1 1 14 14 PHE HE1 H 1 7.561 0.02 . 1 . . . . . . . . . 4910 2
72 . 1 1 14 14 PHE HE2 H 1 7.561 0.02 . 1 . . . . . . . . . 4910 2
73 . 1 1 15 15 MET H H 1 7.453 0.02 . 1 . . . . . . . . . 4910 2
74 . 1 1 15 15 MET HA H 1 5.188 0.02 . 1 . . . . . . . . . 4910 2
75 . 1 1 15 15 MET HB2 H 1 2.141 0.02 . 2 . . . . . . . . . 4910 2
76 . 1 1 15 15 MET HB3 H 1 1.992 0.02 . 2 . . . . . . . . . 4910 2
77 . 1 1 15 15 MET HG2 H 1 2.689 0.02 . 2 . . . . . . . . . 4910 2
78 . 1 1 15 15 MET HG3 H 1 2.382 0.02 . 2 . . . . . . . . . 4910 2
79 . 1 1 16 16 LYS H H 1 9.507 0.02 . 1 . . . . . . . . . 4910 2
80 . 1 1 16 16 LYS HA H 1 4.587 0.02 . 1 . . . . . . . . . 4910 2
81 . 1 1 16 16 LYS HB2 H 1 1.856 0.02 . 1 . . . . . . . . . 4910 2
82 . 1 1 16 16 LYS HB3 H 1 1.856 0.02 . 1 . . . . . . . . . 4910 2
83 . 1 1 16 16 LYS HG2 H 1 1.433 0.02 . 2 . . . . . . . . . 4910 2
84 . 1 1 16 16 LYS HG3 H 1 1.390 0.02 . 2 . . . . . . . . . 4910 2
85 . 1 1 16 16 LYS HD2 H 1 1.573 0.02 . 1 . . . . . . . . . 4910 2
86 . 1 1 16 16 LYS HD3 H 1 1.573 0.02 . 1 . . . . . . . . . 4910 2
87 . 1 1 16 16 LYS HE2 H 1 2.877 0.02 . 1 . . . . . . . . . 4910 2
88 . 1 1 16 16 LYS HE3 H 1 2.877 0.02 . 1 . . . . . . . . . 4910 2
89 . 1 1 17 17 ASN H H 1 9.556 0.02 . 1 . . . . . . . . . 4910 2
90 . 1 1 17 17 ASN HA H 1 4.417 0.02 . 1 . . . . . . . . . 4910 2
91 . 1 1 17 17 ASN HB2 H 1 3.112 0.02 . 2 . . . . . . . . . 4910 2
92 . 1 1 17 17 ASN HB3 H 1 2.858 0.02 . 2 . . . . . . . . . 4910 2
93 . 1 1 17 17 ASN HD21 H 1 7.635 0.02 . 2 . . . . . . . . . 4910 2
94 . 1 1 17 17 ASN HD22 H 1 6.977 0.02 . 2 . . . . . . . . . 4910 2
95 . 1 1 18 18 GLY H H 1 8.785 0.02 . 1 . . . . . . . . . 4910 2
96 . 1 1 18 18 GLY HA2 H 1 4.148 0.02 . 2 . . . . . . . . . 4910 2
97 . 1 1 18 18 GLY HA3 H 1 3.532 0.02 . 2 . . . . . . . . . 4910 2
98 . 1 1 19 19 LYS H H 1 7.721 0.02 . 1 . . . . . . . . . 4910 2
99 . 1 1 19 19 LYS HA H 1 4.667 0.02 . 1 . . . . . . . . . 4910 2
100 . 1 1 19 19 LYS HB2 H 1 1.761 0.02 . 1 . . . . . . . . . 4910 2
101 . 1 1 19 19 LYS HB3 H 1 1.761 0.02 . 1 . . . . . . . . . 4910 2
102 . 1 1 19 19 LYS HG2 H 1 1.387 0.02 . 2 . . . . . . . . . 4910 2
103 . 1 1 19 19 LYS HG3 H 1 1.199 0.02 . 2 . . . . . . . . . 4910 2
104 . 1 1 19 19 LYS HD2 H 1 1.604 0.02 . 1 . . . . . . . . . 4910 2
105 . 1 1 19 19 LYS HD3 H 1 1.604 0.02 . 1 . . . . . . . . . 4910 2
106 . 1 1 19 19 LYS HE2 H 1 2.966 0.02 . 1 . . . . . . . . . 4910 2
107 . 1 1 19 19 LYS HE3 H 1 2.966 0.02 . 1 . . . . . . . . . 4910 2
108 . 1 1 20 20 LEU H H 1 8.627 0.02 . 1 . . . . . . . . . 4910 2
109 . 1 1 20 20 LEU HA H 1 4.529 0.02 . 1 . . . . . . . . . 4910 2
110 . 1 1 20 20 LEU HB2 H 1 1.723 0.02 . 2 . . . . . . . . . 4910 2
111 . 1 1 20 20 LEU HB3 H 1 1.287 0.02 . 2 . . . . . . . . . 4910 2
112 . 1 1 20 20 LEU HG H 1 1.424 0.02 . 1 . . . . . . . . . 4910 2
113 . 1 1 20 20 LEU HD11 H 1 0.919 0.02 . 2 . . . . . . . . . 4910 2
114 . 1 1 20 20 LEU HD12 H 1 0.919 0.02 . 2 . . . . . . . . . 4910 2
115 . 1 1 20 20 LEU HD13 H 1 0.919 0.02 . 2 . . . . . . . . . 4910 2
116 . 1 1 20 20 LEU HD21 H 1 0.715 0.02 . 2 . . . . . . . . . 4910 2
117 . 1 1 20 20 LEU HD22 H 1 0.715 0.02 . 2 . . . . . . . . . 4910 2
118 . 1 1 20 20 LEU HD23 H 1 0.715 0.02 . 2 . . . . . . . . . 4910 2
119 . 1 1 21 21 PHE H H 1 8.188 0.02 . 1 . . . . . . . . . 4910 2
120 . 1 1 21 21 PHE HA H 1 4.661 0.02 . 1 . . . . . . . . . 4910 2
121 . 1 1 21 21 PHE HB2 H 1 3.085 0.02 . 1 . . . . . . . . . 4910 2
122 . 1 1 21 21 PHE HB3 H 1 3.085 0.02 . 1 . . . . . . . . . 4910 2
123 . 1 1 21 21 PHE HD1 H 1 7.372 0.02 . 1 . . . . . . . . . 4910 2
124 . 1 1 21 21 PHE HD2 H 1 7.372 0.02 . 1 . . . . . . . . . 4910 2
125 . 1 1 21 21 PHE HE1 H 1 7.454 0.02 . 1 . . . . . . . . . 4910 2
126 . 1 1 21 21 PHE HE2 H 1 7.454 0.02 . 1 . . . . . . . . . 4910 2
127 . 1 1 21 21 PHE HZ H 1 7.319 0.02 . 1 . . . . . . . . . 4910 2
128 . 1 1 22 22 CYS H H 1 8.336 0.02 . 1 . . . . . . . . . 4910 2
129 . 1 1 22 22 CYS HA H 1 4.305 0.02 . 1 . . . . . . . . . 4910 2
130 . 1 1 22 22 CYS HB2 H 1 2.651 0.02 . 1 . . . . . . . . . 4910 2
131 . 1 1 22 22 CYS HB3 H 1 2.651 0.02 . 1 . . . . . . . . . 4910 2
132 . 1 1 23 23 PRO HA H 1 4.310 0.02 . 1 . . . . . . . . . 4910 2
133 . 1 1 23 23 PRO HB2 H 1 2.329 0.02 . 2 . . . . . . . . . 4910 2
134 . 1 1 23 23 PRO HB3 H 1 1.938 0.02 . 2 . . . . . . . . . 4910 2
135 . 1 1 23 23 PRO HG2 H 1 1.841 0.02 . 2 . . . . . . . . . 4910 2
136 . 1 1 23 23 PRO HG3 H 1 1.594 0.02 . 2 . . . . . . . . . 4910 2
137 . 1 1 23 23 PRO HD2 H 1 3.109 0.02 . 2 . . . . . . . . . 4910 2
138 . 1 1 23 23 PRO HD3 H 1 2.981 0.02 . 2 . . . . . . . . . 4910 2
139 . 1 1 24 24 GLN H H 1 8.524 0.02 . 1 . . . . . . . . . 4910 2
140 . 1 1 24 24 GLN HA H 1 4.589 0.02 . 1 . . . . . . . . . 4910 2
141 . 1 1 24 24 GLN HB2 H 1 1.942 0.02 . 1 . . . . . . . . . 4910 2
142 . 1 1 24 24 GLN HB3 H 1 1.942 0.02 . 1 . . . . . . . . . 4910 2
143 . 1 1 24 24 GLN HG2 H 1 2.388 0.02 . 2 . . . . . . . . . 4910 2
144 . 1 1 24 24 GLN HG3 H 1 2.326 0.02 . 2 . . . . . . . . . 4910 2
145 . 1 1 24 24 GLN HE21 H 1 7.464 0.02 . 2 . . . . . . . . . 4910 2
146 . 1 1 24 24 GLN HE22 H 1 6.841 0.02 . 2 . . . . . . . . . 4910 2
147 . 1 1 25 25 ASP H H 1 7.986 0.02 . 1 . . . . . . . . . 4910 2
148 . 1 1 25 25 ASP HA H 1 4.518 0.02 . 1 . . . . . . . . . 4910 2
149 . 1 1 25 25 ASP HB2 H 1 2.701 0.02 . 1 . . . . . . . . . 4910 2
150 . 1 1 25 25 ASP HB3 H 1 2.701 0.02 . 1 . . . . . . . . . 4910 2
151 . 1 1 26 26 LYS H H 1 8.624 0.02 . 1 . . . . . . . . . 4910 2
152 . 1 1 26 26 LYS HA H 1 4.150 0.02 . 1 . . . . . . . . . 4910 2
153 . 1 1 26 26 LYS HB2 H 1 1.817 0.02 . 1 . . . . . . . . . 4910 2
154 . 1 1 26 26 LYS HB3 H 1 1.817 0.02 . 1 . . . . . . . . . 4910 2
155 . 1 1 26 26 LYS HG2 H 1 1.539 0.02 . 1 . . . . . . . . . 4910 2
156 . 1 1 26 26 LYS HG3 H 1 1.539 0.02 . 1 . . . . . . . . . 4910 2
157 . 1 1 26 26 LYS HD2 H 1 1.660 0.02 . 1 . . . . . . . . . 4910 2
158 . 1 1 26 26 LYS HD3 H 1 1.660 0.02 . 1 . . . . . . . . . 4910 2
159 . 1 1 27 27 LYS H H 1 8.708 0.02 . 1 . . . . . . . . . 4910 2
160 . 1 1 27 27 LYS HA H 1 4.101 0.02 . 1 . . . . . . . . . 4910 2
161 . 1 1 27 27 LYS HB2 H 1 1.682 0.02 . 2 . . . . . . . . . 4910 2
162 . 1 1 27 27 LYS HB3 H 1 1.547 0.02 . 2 . . . . . . . . . 4910 2
163 . 1 1 27 27 LYS HG2 H 1 1.008 0.02 . 2 . . . . . . . . . 4910 2
164 . 1 1 27 27 LYS HG3 H 1 0.783 0.02 . 2 . . . . . . . . . 4910 2
165 . 1 1 27 27 LYS HD2 H 1 1.411 0.02 . 1 . . . . . . . . . 4910 2
166 . 1 1 27 27 LYS HD3 H 1 1.411 0.02 . 1 . . . . . . . . . 4910 2
167 . 1 1 27 27 LYS HE2 H 1 2.686 0.02 . 1 . . . . . . . . . 4910 2
168 . 1 1 27 27 LYS HE3 H 1 2.686 0.02 . 1 . . . . . . . . . 4910 2
169 . 1 1 28 28 PHE H H 1 7.728 0.02 . 1 . . . . . . . . . 4910 2
170 . 1 1 28 28 PHE HA H 1 4.231 0.02 . 1 . . . . . . . . . 4910 2
171 . 1 1 28 28 PHE HB2 H 1 3.003 0.02 . 2 . . . . . . . . . 4910 2
172 . 1 1 28 28 PHE HB3 H 1 2.613 0.02 . 2 . . . . . . . . . 4910 2
173 . 1 1 28 28 PHE HD1 H 1 7.330 0.02 . 1 . . . . . . . . . 4910 2
174 . 1 1 28 28 PHE HD2 H 1 7.330 0.02 . 1 . . . . . . . . . 4910 2
175 . 1 1 28 28 PHE HE1 H 1 7.257 0.02 . 1 . . . . . . . . . 4910 2
176 . 1 1 28 28 PHE HE2 H 1 7.257 0.02 . 1 . . . . . . . . . 4910 2
177 . 1 1 28 28 PHE HZ H 1 7.368 0.02 . 1 . . . . . . . . . 4910 2
178 . 1 1 29 29 PHE H H 1 7.533 0.02 . 1 . . . . . . . . . 4910 2
179 . 1 1 29 29 PHE HA H 1 4.574 0.02 . 1 . . . . . . . . . 4910 2
180 . 1 1 29 29 PHE HB2 H 1 3.422 0.02 . 2 . . . . . . . . . 4910 2
181 . 1 1 29 29 PHE HB3 H 1 2.963 0.02 . 2 . . . . . . . . . 4910 2
182 . 1 1 29 29 PHE HD1 H 1 7.328 0.02 . 1 . . . . . . . . . 4910 2
183 . 1 1 29 29 PHE HD2 H 1 7.328 0.02 . 1 . . . . . . . . . 4910 2
184 . 1 1 30 30 GLN H H 1 7.570 0.02 . 1 . . . . . . . . . 4910 2
185 . 1 1 30 30 GLN HA H 1 4.411 0.02 . 1 . . . . . . . . . 4910 2
186 . 1 1 30 30 GLN HB2 H 1 2.078 0.02 . 1 . . . . . . . . . 4910 2
187 . 1 1 30 30 GLN HB3 H 1 2.078 0.02 . 1 . . . . . . . . . 4910 2
188 . 1 1 30 30 GLN HG2 H 1 2.497 0.02 . 2 . . . . . . . . . 4910 2
189 . 1 1 30 30 GLN HG3 H 1 2.355 0.02 . 2 . . . . . . . . . 4910 2
190 . 1 1 30 30 GLN HE21 H 1 7.449 0.02 . 2 . . . . . . . . . 4910 2
191 . 1 1 30 30 GLN HE22 H 1 6.884 0.02 . 2 . . . . . . . . . 4910 2
192 . 1 1 31 31 SER H H 1 7.724 0.02 . 1 . . . . . . . . . 4910 2
193 . 1 1 31 31 SER HA H 1 4.792 0.02 . 1 . . . . . . . . . 4910 2
194 . 1 1 31 31 SER HB2 H 1 4.201 0.02 . 2 . . . . . . . . . 4910 2
195 . 1 1 31 31 SER HB3 H 1 3.938 0.02 . 2 . . . . . . . . . 4910 2
196 . 1 1 32 32 LEU H H 1 8.831 0.02 . 1 . . . . . . . . . 4910 2
197 . 1 1 32 32 LEU HA H 1 4.217 0.02 . 1 . . . . . . . . . 4910 2
198 . 1 1 32 32 LEU HB2 H 1 1.763 0.02 . 1 . . . . . . . . . 4910 2
199 . 1 1 32 32 LEU HB3 H 1 1.763 0.02 . 1 . . . . . . . . . 4910 2
200 . 1 1 32 32 LEU HG H 1 1.705 0.02 . 1 . . . . . . . . . 4910 2
201 . 1 1 32 32 LEU HD11 H 1 0.997 0.02 . 2 . . . . . . . . . 4910 2
202 . 1 1 32 32 LEU HD12 H 1 0.997 0.02 . 2 . . . . . . . . . 4910 2
203 . 1 1 32 32 LEU HD13 H 1 0.997 0.02 . 2 . . . . . . . . . 4910 2
204 . 1 1 32 32 LEU HD21 H 1 0.950 0.02 . 2 . . . . . . . . . 4910 2
205 . 1 1 32 32 LEU HD22 H 1 0.950 0.02 . 2 . . . . . . . . . 4910 2
206 . 1 1 32 32 LEU HD23 H 1 0.950 0.02 . 2 . . . . . . . . . 4910 2
207 . 1 1 33 33 ASP H H 1 8.496 0.02 . 1 . . . . . . . . . 4910 2
208 . 1 1 33 33 ASP HA H 1 4.466 0.02 . 1 . . . . . . . . . 4910 2
209 . 1 1 33 33 ASP HB2 H 1 2.619 0.02 . 1 . . . . . . . . . 4910 2
210 . 1 1 33 33 ASP HB3 H 1 2.619 0.02 . 1 . . . . . . . . . 4910 2
211 . 1 1 34 34 GLY H H 1 8.107 0.02 . 1 . . . . . . . . . 4910 2
212 . 1 1 34 34 GLY HA2 H 1 4.422 0.02 . 2 . . . . . . . . . 4910 2
213 . 1 1 34 34 GLY HA3 H 1 3.977 0.02 . 2 . . . . . . . . . 4910 2
214 . 1 1 35 35 ILE H H 1 8.062 0.02 . 1 . . . . . . . . . 4910 2
215 . 1 1 35 35 ILE HA H 1 3.631 0.02 . 1 . . . . . . . . . 4910 2
216 . 1 1 35 35 ILE HB H 1 1.960 0.02 . 1 . . . . . . . . . 4910 2
217 . 1 1 35 35 ILE HG12 H 1 1.161 0.02 . 1 . . . . . . . . . 4910 2
218 . 1 1 35 35 ILE HG13 H 1 1.161 0.02 . 1 . . . . . . . . . 4910 2
219 . 1 1 35 35 ILE HG21 H 1 0.949 0.02 . 1 . . . . . . . . . 4910 2
220 . 1 1 35 35 ILE HG22 H 1 0.949 0.02 . 1 . . . . . . . . . 4910 2
221 . 1 1 35 35 ILE HG23 H 1 0.949 0.02 . 1 . . . . . . . . . 4910 2
222 . 1 1 35 35 ILE HD11 H 1 0.915 0.02 . 1 . . . . . . . . . 4910 2
223 . 1 1 35 35 ILE HD12 H 1 0.915 0.02 . 1 . . . . . . . . . 4910 2
224 . 1 1 35 35 ILE HD13 H 1 0.915 0.02 . 1 . . . . . . . . . 4910 2
225 . 1 1 36 36 MET H H 1 8.355 0.02 . 1 . . . . . . . . . 4910 2
226 . 1 1 36 36 MET HA H 1 4.271 0.02 . 1 . . . . . . . . . 4910 2
227 . 1 1 36 36 MET HB2 H 1 2.314 0.02 . 2 . . . . . . . . . 4910 2
228 . 1 1 36 36 MET HB3 H 1 2.207 0.02 . 2 . . . . . . . . . 4910 2
229 . 1 1 36 36 MET HG2 H 1 2.828 0.02 . 2 . . . . . . . . . 4910 2
230 . 1 1 36 36 MET HG3 H 1 2.678 0.02 . 2 . . . . . . . . . 4910 2
231 . 1 1 37 37 PHE H H 1 8.023 0.02 . 1 . . . . . . . . . 4910 2
232 . 1 1 37 37 PHE HA H 1 4.398 0.02 . 1 . . . . . . . . . 4910 2
233 . 1 1 37 37 PHE HB2 H 1 3.467 0.02 . 2 . . . . . . . . . 4910 2
234 . 1 1 37 37 PHE HB3 H 1 3.351 0.02 . 2 . . . . . . . . . 4910 2
235 . 1 1 37 37 PHE HD1 H 1 7.209 0.02 . 1 . . . . . . . . . 4910 2
236 . 1 1 37 37 PHE HD2 H 1 7.209 0.02 . 1 . . . . . . . . . 4910 2
237 . 1 1 37 37 PHE HE1 H 1 7.032 0.02 . 1 . . . . . . . . . 4910 2
238 . 1 1 37 37 PHE HE2 H 1 7.032 0.02 . 1 . . . . . . . . . 4910 2
239 . 1 1 37 37 PHE HZ H 1 7.082 0.02 . 1 . . . . . . . . . 4910 2
240 . 1 1 38 38 ILE H H 1 8.310 0.02 . 1 . . . . . . . . . 4910 2
241 . 1 1 38 38 ILE HA H 1 3.529 0.02 . 1 . . . . . . . . . 4910 2
242 . 1 1 38 38 ILE HB H 1 1.948 0.02 . 1 . . . . . . . . . 4910 2
243 . 1 1 38 38 ILE HG12 H 1 1.413 0.02 . 2 . . . . . . . . . 4910 2
244 . 1 1 38 38 ILE HG13 H 1 1.201 0.02 . 2 . . . . . . . . . 4910 2
245 . 1 1 38 38 ILE HG21 H 1 0.834 0.02 . 1 . . . . . . . . . 4910 2
246 . 1 1 38 38 ILE HG22 H 1 0.834 0.02 . 1 . . . . . . . . . 4910 2
247 . 1 1 38 38 ILE HG23 H 1 0.834 0.02 . 1 . . . . . . . . . 4910 2
248 . 1 1 38 38 ILE HD11 H 1 0.432 0.02 . 1 . . . . . . . . . 4910 2
249 . 1 1 38 38 ILE HD12 H 1 0.432 0.02 . 1 . . . . . . . . . 4910 2
250 . 1 1 38 38 ILE HD13 H 1 0.432 0.02 . 1 . . . . . . . . . 4910 2
251 . 1 1 39 39 ASN H H 1 8.463 0.02 . 1 . . . . . . . . . 4910 2
252 . 1 1 39 39 ASN HA H 1 4.473 0.02 . 1 . . . . . . . . . 4910 2
253 . 1 1 39 39 ASN HB2 H 1 2.902 0.02 . 2 . . . . . . . . . 4910 2
254 . 1 1 39 39 ASN HB3 H 1 2.801 0.02 . 2 . . . . . . . . . 4910 2
255 . 1 1 39 39 ASN HD21 H 1 7.486 0.02 . 2 . . . . . . . . . 4910 2
256 . 1 1 39 39 ASN HD22 H 1 6.898 0.02 . 2 . . . . . . . . . 4910 2
257 . 1 1 40 40 LYS H H 1 8.401 0.02 . 1 . . . . . . . . . 4910 2
258 . 1 1 40 40 LYS HA H 1 3.965 0.02 . 1 . . . . . . . . . 4910 2
259 . 1 1 40 40 LYS HB2 H 1 2.022 0.02 . 2 . . . . . . . . . 4910 2
260 . 1 1 40 40 LYS HB3 H 1 1.933 0.02 . 2 . . . . . . . . . 4910 2
261 . 1 1 40 40 LYS HG2 H 1 1.624 0.02 . 1 . . . . . . . . . 4910 2
262 . 1 1 40 40 LYS HG3 H 1 1.624 0.02 . 1 . . . . . . . . . 4910 2
263 . 1 1 40 40 LYS HD2 H 1 1.823 0.02 . 1 . . . . . . . . . 4910 2
264 . 1 1 40 40 LYS HD3 H 1 1.823 0.02 . 1 . . . . . . . . . 4910 2
265 . 1 1 40 40 LYS HE2 H 1 3.040 0.02 . 1 . . . . . . . . . 4910 2
266 . 1 1 40 40 LYS HE3 H 1 3.040 0.02 . 1 . . . . . . . . . 4910 2
267 . 1 1 41 41 CYS H H 1 8.018 0.02 . 1 . . . . . . . . . 4910 2
268 . 1 1 41 41 CYS HA H 1 3.527 0.02 . 1 . . . . . . . . . 4910 2
269 . 1 1 41 41 CYS HB2 H 1 2.877 0.02 . 2 . . . . . . . . . 4910 2
270 . 1 1 41 41 CYS HB3 H 1 2.188 0.02 . 2 . . . . . . . . . 4910 2
271 . 1 1 42 42 ALA H H 1 7.688 0.02 . 1 . . . . . . . . . 4910 2
272 . 1 1 42 42 ALA HA H 1 3.848 0.02 . 1 . . . . . . . . . 4910 2
273 . 1 1 42 42 ALA HB1 H 1 1.477 0.02 . 1 . . . . . . . . . 4910 2
274 . 1 1 42 42 ALA HB2 H 1 1.477 0.02 . 1 . . . . . . . . . 4910 2
275 . 1 1 42 42 ALA HB3 H 1 1.477 0.02 . 1 . . . . . . . . . 4910 2
276 . 1 1 43 43 THR H H 1 7.835 0.02 . 1 . . . . . . . . . 4910 2
277 . 1 1 43 43 THR HA H 1 3.973 0.02 . 1 . . . . . . . . . 4910 2
278 . 1 1 43 43 THR HB H 1 4.267 0.02 . 1 . . . . . . . . . 4910 2
279 . 1 1 43 43 THR HG21 H 1 1.223 0.02 . 1 . . . . . . . . . 4910 2
280 . 1 1 43 43 THR HG22 H 1 1.223 0.02 . 1 . . . . . . . . . 4910 2
281 . 1 1 43 43 THR HG23 H 1 1.223 0.02 . 1 . . . . . . . . . 4910 2
282 . 1 1 44 44 CYS H H 1 8.151 0.02 . 1 . . . . . . . . . 4910 2
283 . 1 1 44 44 CYS HA H 1 4.459 0.02 . 1 . . . . . . . . . 4910 2
284 . 1 1 44 44 CYS HB2 H 1 2.782 0.02 . 2 . . . . . . . . . 4910 2
285 . 1 1 44 44 CYS HB3 H 1 2.691 0.02 . 2 . . . . . . . . . 4910 2
286 . 1 1 45 45 LYS H H 1 8.243 0.02 . 1 . . . . . . . . . 4910 2
287 . 1 1 45 45 LYS HA H 1 3.776 0.02 . 1 . . . . . . . . . 4910 2
288 . 1 1 45 45 LYS HB2 H 1 1.958 0.02 . 1 . . . . . . . . . 4910 2
289 . 1 1 45 45 LYS HB3 H 1 1.958 0.02 . 1 . . . . . . . . . 4910 2
290 . 1 1 45 45 LYS HG2 H 1 1.203 0.02 . 1 . . . . . . . . . 4910 2
291 . 1 1 45 45 LYS HG3 H 1 1.203 0.02 . 1 . . . . . . . . . 4910 2
292 . 1 1 45 45 LYS HD2 H 1 1.714 0.02 . 1 . . . . . . . . . 4910 2
293 . 1 1 45 45 LYS HD3 H 1 1.714 0.02 . 1 . . . . . . . . . 4910 2
294 . 1 1 45 45 LYS HE2 H 1 2.774 0.02 . 1 . . . . . . . . . 4910 2
295 . 1 1 45 45 LYS HE3 H 1 2.774 0.02 . 1 . . . . . . . . . 4910 2
296 . 1 1 46 46 MET H H 1 7.507 0.02 . 1 . . . . . . . . . 4910 2
297 . 1 1 46 46 MET HA H 1 4.220 0.02 . 1 . . . . . . . . . 4910 2
298 . 1 1 46 46 MET HB2 H 1 2.202 0.02 . 1 . . . . . . . . . 4910 2
299 . 1 1 46 46 MET HB3 H 1 2.202 0.02 . 1 . . . . . . . . . 4910 2
300 . 1 1 46 46 MET HG2 H 1 2.706 0.02 . 2 . . . . . . . . . 4910 2
301 . 1 1 46 46 MET HG3 H 1 2.605 0.02 . 2 . . . . . . . . . 4910 2
302 . 1 1 47 47 ILE H H 1 7.438 0.02 . 1 . . . . . . . . . 4910 2
303 . 1 1 47 47 ILE HA H 1 3.779 0.02 . 1 . . . . . . . . . 4910 2
304 . 1 1 47 47 ILE HB H 1 1.994 0.02 . 1 . . . . . . . . . 4910 2
305 . 1 1 47 47 ILE HG12 H 1 1.710 0.02 . 2 . . . . . . . . . 4910 2
306 . 1 1 47 47 ILE HG13 H 1 1.205 0.02 . 2 . . . . . . . . . 4910 2
307 . 1 1 47 47 ILE HG21 H 1 0.883 0.02 . 1 . . . . . . . . . 4910 2
308 . 1 1 47 47 ILE HG22 H 1 0.883 0.02 . 1 . . . . . . . . . 4910 2
309 . 1 1 47 47 ILE HG23 H 1 0.883 0.02 . 1 . . . . . . . . . 4910 2
310 . 1 1 47 47 ILE HD11 H 1 0.862 0.02 . 1 . . . . . . . . . 4910 2
311 . 1 1 47 47 ILE HD12 H 1 0.862 0.02 . 1 . . . . . . . . . 4910 2
312 . 1 1 47 47 ILE HD13 H 1 0.862 0.02 . 1 . . . . . . . . . 4910 2
313 . 1 1 48 48 LEU H H 1 8.621 0.02 . 1 . . . . . . . . . 4910 2
314 . 1 1 48 48 LEU HA H 1 4.149 0.02 . 1 . . . . . . . . . 4910 2
315 . 1 1 48 48 LEU HB2 H 1 1.817 0.02 . 1 . . . . . . . . . 4910 2
316 . 1 1 48 48 LEU HB3 H 1 1.817 0.02 . 1 . . . . . . . . . 4910 2
317 . 1 1 48 48 LEU HG H 1 1.655 0.02 . 1 . . . . . . . . . 4910 2
318 . 1 1 48 48 LEU HD11 H 1 0.960 0.02 . 2 . . . . . . . . . 4910 2
319 . 1 1 48 48 LEU HD12 H 1 0.960 0.02 . 2 . . . . . . . . . 4910 2
320 . 1 1 48 48 LEU HD13 H 1 0.960 0.02 . 2 . . . . . . . . . 4910 2
321 . 1 1 48 48 LEU HD21 H 1 0.882 0.02 . 2 . . . . . . . . . 4910 2
322 . 1 1 48 48 LEU HD22 H 1 0.882 0.02 . 2 . . . . . . . . . 4910 2
323 . 1 1 48 48 LEU HD23 H 1 0.882 0.02 . 2 . . . . . . . . . 4910 2
324 . 1 1 49 49 GLU H H 1 8.048 0.02 . 1 . . . . . . . . . 4910 2
325 . 1 1 49 49 GLU HA H 1 4.110 0.02 . 1 . . . . . . . . . 4910 2
326 . 1 1 49 49 GLU HB2 H 1 2.133 0.02 . 2 . . . . . . . . . 4910 2
327 . 1 1 49 49 GLU HB3 H 1 2.086 0.02 . 2 . . . . . . . . . 4910 2
328 . 1 1 49 49 GLU HG2 H 1 2.682 0.02 . 2 . . . . . . . . . 4910 2
329 . 1 1 49 49 GLU HG3 H 1 2.470 0.02 . 2 . . . . . . . . . 4910 2
330 . 1 1 50 50 LYS H H 1 7.586 0.02 . 1 . . . . . . . . . 4910 2
331 . 1 1 50 50 LYS HA H 1 4.225 0.02 . 1 . . . . . . . . . 4910 2
332 . 1 1 50 50 LYS HB2 H 1 1.962 0.02 . 1 . . . . . . . . . 4910 2
333 . 1 1 50 50 LYS HB3 H 1 1.962 0.02 . 1 . . . . . . . . . 4910 2
334 . 1 1 50 50 LYS HG2 H 1 1.503 0.02 . 1 . . . . . . . . . 4910 2
335 . 1 1 50 50 LYS HG3 H 1 1.503 0.02 . 1 . . . . . . . . . 4910 2
336 . 1 1 50 50 LYS HD2 H 1 1.731 0.02 . 1 . . . . . . . . . 4910 2
337 . 1 1 50 50 LYS HD3 H 1 1.731 0.02 . 1 . . . . . . . . . 4910 2
338 . 1 1 50 50 LYS HE2 H 1 3.004 0.02 . 1 . . . . . . . . . 4910 2
339 . 1 1 50 50 LYS HE3 H 1 3.004 0.02 . 1 . . . . . . . . . 4910 2
340 . 1 1 51 51 GLU H H 1 7.966 0.02 . 1 . . . . . . . . . 4910 2
341 . 1 1 51 51 GLU HA H 1 4.230 0.02 . 1 . . . . . . . . . 4910 2
342 . 1 1 51 51 GLU HB2 H 1 2.071 0.02 . 1 . . . . . . . . . 4910 2
343 . 1 1 51 51 GLU HB3 H 1 2.071 0.02 . 1 . . . . . . . . . 4910 2
344 . 1 1 51 51 GLU HG2 H 1 2.491 0.02 . 2 . . . . . . . . . 4910 2
345 . 1 1 51 51 GLU HG3 H 1 2.334 0.02 . 2 . . . . . . . . . 4910 2
346 . 1 1 52 52 ALA H H 1 7.898 0.02 . 1 . . . . . . . . . 4910 2
347 . 1 1 52 52 ALA HA H 1 4.316 0.02 . 1 . . . . . . . . . 4910 2
348 . 1 1 52 52 ALA HB1 H 1 1.451 0.02 . 1 . . . . . . . . . 4910 2
349 . 1 1 52 52 ALA HB2 H 1 1.451 0.02 . 1 . . . . . . . . . 4910 2
350 . 1 1 52 52 ALA HB3 H 1 1.451 0.02 . 1 . . . . . . . . . 4910 2
351 . 1 1 53 53 LYS H H 1 7.974 0.02 . 1 . . . . . . . . . 4910 2
352 . 1 1 53 53 LYS HA H 1 4.374 0.02 . 1 . . . . . . . . . 4910 2
353 . 1 1 53 53 LYS HB2 H 1 1.929 0.02 . 2 . . . . . . . . . 4910 2
354 . 1 1 53 53 LYS HB3 H 1 1.836 0.02 . 2 . . . . . . . . . 4910 2
355 . 1 1 53 53 LYS HG2 H 1 1.464 0.02 . 1 . . . . . . . . . 4910 2
356 . 1 1 53 53 LYS HG3 H 1 1.464 0.02 . 1 . . . . . . . . . 4910 2
357 . 1 1 53 53 LYS HD2 H 1 1.698 0.02 . 1 . . . . . . . . . 4910 2
358 . 1 1 53 53 LYS HD3 H 1 1.698 0.02 . 1 . . . . . . . . . 4910 2
359 . 1 1 53 53 LYS HE2 H 1 3.029 0.02 . 1 . . . . . . . . . 4910 2
360 . 1 1 53 53 LYS HE3 H 1 3.029 0.02 . 1 . . . . . . . . . 4910 2
361 . 1 1 54 54 SER H H 1 8.239 0.02 . 1 . . . . . . . . . 4910 2
362 . 1 1 54 54 SER HA H 1 4.481 0.02 . 1 . . . . . . . . . 4910 2
363 . 1 1 54 54 SER HB2 H 1 3.918 0.02 . 1 . . . . . . . . . 4910 2
364 . 1 1 54 54 SER HB3 H 1 3.918 0.02 . 1 . . . . . . . . . 4910 2
365 . 1 1 55 55 GLN H H 1 7.962 0.02 . 1 . . . . . . . . . 4910 2
366 . 1 1 55 55 GLN HA H 1 4.212 0.02 . 1 . . . . . . . . . 4910 2
367 . 1 1 55 55 GLN HB2 H 1 2.144 0.02 . 2 . . . . . . . . . 4910 2
368 . 1 1 55 55 GLN HB3 H 1 1.961 0.02 . 2 . . . . . . . . . 4910 2
369 . 1 1 55 55 GLN HG2 H 1 2.328 0.02 . 1 . . . . . . . . . 4910 2
370 . 1 1 55 55 GLN HG3 H 1 2.328 0.02 . 1 . . . . . . . . . 4910 2
stop_
save_
########################
# Coupling constants #
########################
save_J_values_set_1
_Coupling_constant_list.Sf_category coupling_constants
_Coupling_constant_list.Sf_framecode J_values_set_1
_Coupling_constant_list.Entry_ID 4910
_Coupling_constant_list.ID 1
_Coupling_constant_list.Sample_condition_list_ID 1
_Coupling_constant_list.Sample_condition_list_label $Ex-cond_1
_Coupling_constant_list.Spectrometer_frequency_1H 600
_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 2D-TOCSY 1 $sample_1 . 4910 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_asym_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_asym_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 3 3 GLU H H 1 . . 1 1 3 3 GLU HA H 1 . 5.75 . . 1 . . . . . . . . . . . . . 4910 1
2 3JHNHA . 1 1 12 12 GLN H H 1 . . 1 1 12 12 GLN HA H 1 . 3.84 . . 1 . . . . . . . . . . . . . 4910 1
3 3JHNHA . 1 1 13 13 ALA H H 1 . . 1 1 13 13 ALA HA H 1 . 3.94 . . 1 . . . . . . . . . . . . . 4910 1
4 3JHNHA . 1 1 14 14 PHE H H 1 . . 1 1 14 14 PHE HA H 1 . 9.57 . . 1 . . . . . . . . . . . . . 4910 1
5 3JHNHA . 1 1 16 16 LYS H H 1 . . 1 1 16 16 LYS HA H 1 . 9.01 . . 1 . . . . . . . . . . . . . 4910 1
6 3JHNHA . 1 1 19 19 LYS H H 1 . . 1 1 19 19 LYS HA H 1 . 10.10 . . 1 . . . . . . . . . . . . . 4910 1
7 3JHNHA . 1 1 21 21 PHE H H 1 . . 1 1 21 21 PHE HA H 1 . 10.25 . . 1 . . . . . . . . . . . . . 4910 1
8 3JHNHA . 1 1 26 26 LYS H H 1 . . 1 1 26 26 LYS HA H 1 . 3.49 . . 1 . . . . . . . . . . . . . 4910 1
9 3JHNHA . 1 1 27 27 LYS H H 1 . . 1 1 27 27 LYS HA H 1 . 3.62 . . 1 . . . . . . . . . . . . . 4910 1
10 3JHNHA . 1 1 42 42 ALA H H 1 . . 1 1 42 42 ALA HA H 1 . 4.02 . . 1 . . . . . . . . . . . . . 4910 1
11 3JHNHA . 1 1 43 43 THR H H 1 . . 1 1 43 43 THR HA H 1 . 5.40 . . 1 . . . . . . . . . . . . . 4910 1
12 3JHNHA . 1 1 46 46 MET H H 1 . . 1 1 46 46 MET HA H 1 . 4.75 . . 1 . . . . . . . . . . . . . 4910 1
13 3JHNHA . 1 1 55 55 GLN H H 1 . . 1 1 55 55 GLN HA H 1 . 8.28 . . 1 . . . . . . . . . . . . . 4910 1
stop_
save_