data_17346
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 17346
_Entry.Title
;
Solution NMR structure of PAP248-286 in 50% TFE
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-12-03
_Entry.Accession_date 2010-12-03
_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 'RAVI PRAKASH REDDY' NANGA . . . 17346
2 JEFFREY BRENDER . R. . 17346
3 NATALIYA POPOVYCH . . . 17346
4 AYYALUSAMY RAMAMOORTHY . . . 17346
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' . 17346
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
AMYLOID . 17346
PAP248-286 . 17346
SEVI . 17346
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 17346
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 266 17346
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 . . 2011-03-24 2010-12-03 update BMRB 'update entry citation' 17346
1 . . 2011-01-27 2010-12-03 original author 'original release' 17346
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 17347 'PAP248-286 in 30% TFE' 17346
PDB 2L77 'BMRB Entry Tracking System' 17346
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 17346
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 21262195
_Citation.Full_citation .
_Citation.Title 'The amyloidogenic SEVI precursor, PAP248-286, is highly unfolded in solution despite an underlying helical tendency.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biochim. Biophys. Acta'
_Citation.Journal_name_full 'Biochimica et biophysica acta'
_Citation.Journal_volume 1808
_Citation.Journal_issue 4
_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 1161
_Citation.Page_last 1169
_Citation.Year 2011
_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 Jeffrey Brender . R. . 17346 1
2 'Ravi Prakash Reddy' Nanga . . . 17346 1
3 Nataliya Popovych . . . 17346 1
4 Ronald Soong . . . 17346 1
5 Peter Macdonald . M. . 17346 1
6 Ayyalusamy Ramamoorthy . . . 17346 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 17346
_Assembly.ID 1
_Assembly.Name PAP248-286
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 PAP248-286 1 $entity A . yes native no no . . . 17346 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 17346
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity
_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
;
GIHKQKEKSRLQGGVLVNEI
LNHMKRATQIPSYKKLIMY
;
_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 39
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4561.504
_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 17193 . PAP248-286 . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1
2 no BMRB 17347 . entity . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1
3 no BMRB 17924 . SEVI . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1
4 no BMRB 17925 . SEVI . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1
5 no BMRB 18287 . PAP248-286 . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1
6 no PDB 1CVI . "Crystal Structure Of Human Prostatic Acid Phosphatase" . . . . . 100.00 342 100.00 100.00 2.98e-17 . . . . 17346 1
7 no PDB 1ND5 . "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" . . . . . 100.00 354 100.00 100.00 2.87e-17 . . . . 17346 1
8 no PDB 1ND6 . "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" . . . . . 100.00 354 100.00 100.00 2.87e-17 . . . . 17346 1
9 no PDB 2HPA . "Structural Origins Of L(+)-Tartrate Inhibition Of Human Prostatic Acid Phosphatase" . . . . . 100.00 342 100.00 100.00 2.98e-17 . . . . 17346 1
10 no PDB 2L3H . "Nmr Structure In A Membrane Environment Reveals Putative Amyloidogenic Regions Of The Sevi Precursor Peptide Pap248-286" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17346 1
11 no PDB 2L77 . "Solution Nmr Structure Of Pap248-286 In 50% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17346 1
12 no PDB 2L79 . "Solution Nmr Structure Of Pap248-286 In 30% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17346 1
13 no DBJ BAD89417 . "Acid phosphatase prostate nirs variant 1 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17346 1
14 no DBJ BAG62248 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17346 1
15 no EMBL CAA36422 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 4.48e-18 . . . . 17346 1
16 no EMBL CAA37673 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 8.16e-18 . . . . 17346 1
17 no GB AAA60021 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 1
18 no GB AAA60022 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.01e-17 . . . . 17346 1
19 no GB AAA69694 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 1
20 no GB AAB60640 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 1
21 no GB AAH07460 . "ACPP protein [Homo sapiens]" . . . . . 100.00 418 100.00 100.00 2.10e-17 . . . . 17346 1
22 no REF NP_001090 . "prostatic acid phosphatase isoform PAP precursor [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 1
23 no REF NP_001127666 . "prostatic acid phosphatase isoform TM-PAP precursor [Homo sapiens]" . . . . . 100.00 418 100.00 100.00 2.17e-17 . . . . 17346 1
24 no REF NP_001278966 . "prostatic acid phosphatase isoform 3 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17346 1
25 no REF XP_001115549 . "PREDICTED: prostatic acid phosphatase [Macaca mulatta]" . . . . . 100.00 418 97.44 100.00 2.19e-17 . . . . 17346 1
26 no REF XP_001148736 . "PREDICTED: prostatic acid phosphatase [Pan troglodytes]" . . . . . 100.00 418 97.44 97.44 1.00e-16 . . . . 17346 1
27 no SP P15309 . "RecName: Full=Prostatic acid phosphatase; Short=PAP; AltName: Full=5'-nucleotidase; Short=5'-NT; AltName: Full=Ecto-5'-nucleoti" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 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
1 248 GLY . 17346 1
2 249 ILE . 17346 1
3 250 HIS . 17346 1
4 251 LYS . 17346 1
5 252 GLN . 17346 1
6 253 LYS . 17346 1
7 254 GLU . 17346 1
8 255 LYS . 17346 1
9 256 SER . 17346 1
10 257 ARG . 17346 1
11 258 LEU . 17346 1
12 259 GLN . 17346 1
13 260 GLY . 17346 1
14 261 GLY . 17346 1
15 262 VAL . 17346 1
16 263 LEU . 17346 1
17 264 VAL . 17346 1
18 265 ASN . 17346 1
19 266 GLU . 17346 1
20 267 ILE . 17346 1
21 268 LEU . 17346 1
22 269 ASN . 17346 1
23 270 HIS . 17346 1
24 271 MET . 17346 1
25 272 LYS . 17346 1
26 273 ARG . 17346 1
27 274 ALA . 17346 1
28 275 THR . 17346 1
29 276 GLN . 17346 1
30 277 ILE . 17346 1
31 278 PRO . 17346 1
32 279 SER . 17346 1
33 280 TYR . 17346 1
34 281 LYS . 17346 1
35 282 LYS . 17346 1
36 283 LEU . 17346 1
37 284 ILE . 17346 1
38 285 MET . 17346 1
39 286 TYR . 17346 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
. GLY 1 1 17346 1
. ILE 2 2 17346 1
. HIS 3 3 17346 1
. LYS 4 4 17346 1
. GLN 5 5 17346 1
. LYS 6 6 17346 1
. GLU 7 7 17346 1
. LYS 8 8 17346 1
. SER 9 9 17346 1
. ARG 10 10 17346 1
. LEU 11 11 17346 1
. GLN 12 12 17346 1
. GLY 13 13 17346 1
. GLY 14 14 17346 1
. VAL 15 15 17346 1
. LEU 16 16 17346 1
. VAL 17 17 17346 1
. ASN 18 18 17346 1
. GLU 19 19 17346 1
. ILE 20 20 17346 1
. LEU 21 21 17346 1
. ASN 22 22 17346 1
. HIS 23 23 17346 1
. MET 24 24 17346 1
. LYS 25 25 17346 1
. ARG 26 26 17346 1
. ALA 27 27 17346 1
. THR 28 28 17346 1
. GLN 29 29 17346 1
. ILE 30 30 17346 1
. PRO 31 31 17346 1
. SER 32 32 17346 1
. TYR 33 33 17346 1
. LYS 34 34 17346 1
. LYS 35 35 17346 1
. LEU 36 36 17346 1
. ILE 37 37 17346 1
. MET 38 38 17346 1
. TYR 39 39 17346 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 17346
_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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17346 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 17346
_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 $entity . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17346 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 17346
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system trifluoroethanol/water
_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 PAP248-286 'natural abundance' . . 1 $entity . . 1.2 . . mM . . . . 17346 1
2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17346 1
3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 17346 1
4 TFE '[U-99% 2H]' . . . . . . 50 . . % . . . . 17346 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 17346
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0 . M 17346 1
pH 7.5 . pH 17346 1
pressure 1 . atm 17346 1
temperature 298 . K 17346 1
stop_
save_
############################
# Computer software used #
############################
save_TALOS
_Software.Sf_category software
_Software.Sf_framecode TALOS
_Software.Entry_ID 17346
_Software.ID 1
_Software.Name TALOS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Cornilescu, Delaglio and Bax' . . 17346 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 17346 1
stop_
save_
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 17346
_Software.ID 2
_Software.Name CYANA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 17346 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 17346 2
'structure solution' 17346 2
stop_
save_
save_Molmol
_Software.Sf_category software
_Software.Sf_framecode Molmol
_Software.Entry_ID 17346
_Software.ID 3
_Software.Name Molmol
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Koradi, Billeter and Wuthrich' . . 17346 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 17346 3
stop_
save_
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 17346
_Software.ID 4
_Software.Name SPARKY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 17346 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 17346 4
'data analysis' 17346 4
stop_
save_
save_ProcheckNMR
_Software.Sf_category software
_Software.Sf_framecode ProcheckNMR
_Software.Entry_ID 17346
_Software.ID 5
_Software.Name ProcheckNMR
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Laskowski and MacArthur' . . 17346 5
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 17346 5
'structure solution' 17346 5
stop_
save_
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 17346
_Software.ID 6
_Software.Name TOPSPIN
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 17346 6
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 17346 6
processing 17346 6
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 17346
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 900
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 17346
_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 . 900 . . . 17346 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 17346
_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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17346 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17346 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 17346
_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 . . . . . . . . . 17346 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 17346
_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' . . . 17346 1
2 '2D 1H-1H NOESY' . . . 17346 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 ILE H H 1 8.037 0.02 . 1 . . . . 249 ILE H . 17346 1
2 . 1 1 2 2 ILE HA H 1 4.111 0.02 . 1 . . . . 249 ILE HA . 17346 1
3 . 1 1 2 2 ILE HB H 1 2.181 0.02 . 1 . . . . 249 ILE HB . 17346 1
4 . 1 1 2 2 ILE HD11 H 1 0.972 0.02 . 1 . . . . 249 ILE MD . 17346 1
5 . 1 1 2 2 ILE HD12 H 1 0.972 0.02 . 1 . . . . 249 ILE MD . 17346 1
6 . 1 1 2 2 ILE HD13 H 1 0.972 0.02 . 1 . . . . 249 ILE MD . 17346 1
7 . 1 1 3 3 HIS H H 1 8.543 0.02 . 1 . . . . 250 HIS H . 17346 1
8 . 1 1 3 3 HIS HA H 1 4.544 0.02 . 1 . . . . 250 HIS HA . 17346 1
9 . 1 1 3 3 HIS HB2 H 1 3.262 0.02 . 1 . . . . 250 HIS HB2 . 17346 1
10 . 1 1 3 3 HIS HB3 H 1 3.262 0.02 . 1 . . . . 250 HIS HB3 . 17346 1
11 . 1 1 3 3 HIS HD2 H 1 7.155 0.02 . 1 . . . . 250 HIS HD2 . 17346 1
12 . 1 1 3 3 HIS HE1 H 1 8.037 0.02 . 1 . . . . 250 HIS HE1 . 17346 1
13 . 1 1 4 4 LYS H H 1 8.477 0.02 . 1 . . . . 251 LYS H . 17346 1
14 . 1 1 4 4 LYS HA H 1 4.224 0.02 . 1 . . . . 251 LYS HA . 17346 1
15 . 1 1 5 5 GLN H H 1 8.399 0.02 . 1 . . . . 252 GLN H . 17346 1
16 . 1 1 5 5 GLN HA H 1 4.173 0.02 . 1 . . . . 252 GLN HA . 17346 1
17 . 1 1 5 5 GLN HB2 H 1 2.179 0.02 . 1 . . . . 252 GLN HB2 . 17346 1
18 . 1 1 5 5 GLN HB3 H 1 2.179 0.02 . 1 . . . . 252 GLN HB3 . 17346 1
19 . 1 1 5 5 GLN HG2 H 1 2.463 0.02 . 1 . . . . 252 GLN HG2 . 17346 1
20 . 1 1 5 5 GLN HG3 H 1 2.463 0.02 . 1 . . . . 252 GLN HG3 . 17346 1
21 . 1 1 5 5 GLN HE21 H 1 7.419 0.02 . 1 . . . . 252 GLN HE21 . 17346 1
22 . 1 1 5 5 GLN HE22 H 1 6.772 0.02 . 1 . . . . 252 GLN HE22 . 17346 1
23 . 1 1 6 6 LYS H H 1 8.432 0.02 . 1 . . . . 253 LYS H . 17346 1
24 . 1 1 6 6 LYS HA H 1 4.166 0.02 . 1 . . . . 253 LYS HA . 17346 1
25 . 1 1 6 6 LYS HB2 H 1 1.943 0.02 . 1 . . . . 253 LYS HB2 . 17346 1
26 . 1 1 6 6 LYS HB3 H 1 1.943 0.02 . 1 . . . . 253 LYS HB3 . 17346 1
27 . 1 1 6 6 LYS HG2 H 1 1.479 0.02 . 1 . . . . 253 LYS HG2 . 17346 1
28 . 1 1 6 6 LYS HG3 H 1 1.479 0.02 . 1 . . . . 253 LYS HG3 . 17346 1
29 . 1 1 6 6 LYS HD2 H 1 1.593 0.02 . 1 . . . . 253 LYS HD2 . 17346 1
30 . 1 1 6 6 LYS HD3 H 1 1.736 0.02 . 1 . . . . 253 LYS HD3 . 17346 1
31 . 1 1 7 7 GLU H H 1 8.422 0.02 . 1 . . . . 254 GLU H . 17346 1
32 . 1 1 7 7 GLU HA H 1 4.173 0.02 . 1 . . . . 254 GLU HA . 17346 1
33 . 1 1 7 7 GLU HB2 H 1 2.141 0.02 . 1 . . . . 254 GLU HB2 . 17346 1
34 . 1 1 7 7 GLU HB3 H 1 2.141 0.02 . 1 . . . . 254 GLU HB3 . 17346 1
35 . 1 1 7 7 GLU HG2 H 1 2.365 0.02 . 1 . . . . 254 GLU HG2 . 17346 1
36 . 1 1 7 7 GLU HG3 H 1 2.365 0.02 . 1 . . . . 254 GLU HG3 . 17346 1
37 . 1 1 8 8 LYS H H 1 8.314 0.02 . 1 . . . . 255 LYS H . 17346 1
38 . 1 1 8 8 LYS HA H 1 4.109 0.02 . 1 . . . . 255 LYS HA . 17346 1
39 . 1 1 8 8 LYS HB2 H 1 1.949 0.02 . 1 . . . . 255 LYS HB2 . 17346 1
40 . 1 1 8 8 LYS HB3 H 1 1.949 0.02 . 1 . . . . 255 LYS HB3 . 17346 1
41 . 1 1 8 8 LYS HG2 H 1 1.466 0.02 . 1 . . . . 255 LYS HG2 . 17346 1
42 . 1 1 8 8 LYS HG3 H 1 1.466 0.02 . 1 . . . . 255 LYS HG3 . 17346 1
43 . 1 1 8 8 LYS HD2 H 1 1.617 0.02 . 1 . . . . 255 LYS HD2 . 17346 1
44 . 1 1 8 8 LYS HD3 H 1 1.726 0.02 . 1 . . . . 255 LYS HD3 . 17346 1
45 . 1 1 9 9 SER H H 1 8.150 0.02 . 1 . . . . 256 SER H . 17346 1
46 . 1 1 9 9 SER HA H 1 4.352 0.02 . 1 . . . . 256 SER HA . 17346 1
47 . 1 1 9 9 SER HB2 H 1 4.016 0.02 . 2 . . . . 256 SER HB2 . 17346 1
48 . 1 1 9 9 SER HB3 H 1 4.083 0.02 . 2 . . . . 256 SER HB3 . 17346 1
49 . 1 1 10 10 ARG H H 1 8.034 0.02 . 1 . . . . 257 ARG H . 17346 1
50 . 1 1 10 10 ARG HA H 1 4.229 0.02 . 1 . . . . 257 ARG HA . 17346 1
51 . 1 1 10 10 ARG HB2 H 1 1.993 0.02 . 2 . . . . 257 ARG HB2 . 17346 1
52 . 1 1 10 10 ARG HB3 H 1 2.030 0.02 . 2 . . . . 257 ARG HB3 . 17346 1
53 . 1 1 10 10 ARG HG2 H 1 1.701 0.02 . 2 . . . . 257 ARG HG2 . 17346 1
54 . 1 1 10 10 ARG HG3 H 1 1.829 0.02 . 2 . . . . 257 ARG HG3 . 17346 1
55 . 1 1 11 11 LEU H H 1 8.064 0.02 . 1 . . . . 258 LEU H . 17346 1
56 . 1 1 11 11 LEU HA H 1 4.265 0.02 . 1 . . . . 258 LEU HA . 17346 1
57 . 1 1 11 11 LEU HB2 H 1 1.771 0.02 . 2 . . . . 258 LEU HB2 . 17346 1
58 . 1 1 11 11 LEU HB3 H 1 1.852 0.02 . 2 . . . . 258 LEU HB3 . 17346 1
59 . 1 1 11 11 LEU HG H 1 1.709 0.02 . 1 . . . . 258 LEU HG . 17346 1
60 . 1 1 11 11 LEU HD11 H 1 0.932 0.02 . 2 . . . . 258 LEU MD1 . 17346 1
61 . 1 1 11 11 LEU HD12 H 1 0.932 0.02 . 2 . . . . 258 LEU MD1 . 17346 1
62 . 1 1 11 11 LEU HD13 H 1 0.932 0.02 . 2 . . . . 258 LEU MD1 . 17346 1
63 . 1 1 11 11 LEU HD21 H 1 1.114 0.02 . 2 . . . . 258 LEU MD2 . 17346 1
64 . 1 1 11 11 LEU HD22 H 1 1.114 0.02 . 2 . . . . 258 LEU MD2 . 17346 1
65 . 1 1 11 11 LEU HD23 H 1 1.114 0.02 . 2 . . . . 258 LEU MD2 . 17346 1
66 . 1 1 12 12 GLN H H 1 8.276 0.02 . 1 . . . . 259 GLN H . 17346 1
67 . 1 1 12 12 GLN HA H 1 4.128 0.02 . 1 . . . . 259 GLN HA . 17346 1
68 . 1 1 12 12 GLN HB2 H 1 2.191 0.02 . 2 . . . . 259 GLN HB2 . 17346 1
69 . 1 1 12 12 GLN HB3 H 1 2.191 0.02 . 2 . . . . 259 GLN HB3 . 17346 1
70 . 1 1 12 12 GLN HG2 H 1 2.394 0.02 . 2 . . . . 259 GLN HG2 . 17346 1
71 . 1 1 12 12 GLN HG3 H 1 2.533 0.02 . 2 . . . . 259 GLN HG3 . 17346 1
72 . 1 1 12 12 GLN HE21 H 1 7.077 0.02 . 1 . . . . 259 GLN HE21 . 17346 1
73 . 1 1 12 12 GLN HE22 H 1 6.694 0.02 . 1 . . . . 259 GLN HE22 . 17346 1
74 . 1 1 13 13 GLY H H 1 8.270 0.02 . 1 . . . . 260 GLY H . 17346 1
75 . 1 1 13 13 GLY HA2 H 1 3.931 0.02 . 1 . . . . 260 GLY HA2 . 17346 1
76 . 1 1 13 13 GLY HA3 H 1 3.931 0.02 . 1 . . . . 260 GLY HA3 . 17346 1
77 . 1 1 14 14 GLY H H 1 8.068 0.02 . 1 . . . . 261 GLY H . 17346 1
78 . 1 1 14 14 GLY HA2 H 1 3.927 0.02 . 1 . . . . 261 GLY HA2 . 17346 1
79 . 1 1 14 14 GLY HA3 H 1 3.927 0.02 . 1 . . . . 261 GLY HA3 . 17346 1
80 . 1 1 15 15 VAL H H 1 7.944 0.02 . 1 . . . . 262 VAL H . 17346 1
81 . 1 1 15 15 VAL HA H 1 3.793 0.02 . 1 . . . . 262 VAL HA . 17346 1
82 . 1 1 15 15 VAL HB H 1 2.286 0.02 . 1 . . . . 262 VAL HB . 17346 1
83 . 1 1 15 15 VAL HG11 H 1 1.045 0.02 . 2 . . . . 262 VAL MG1 . 17346 1
84 . 1 1 15 15 VAL HG12 H 1 1.045 0.02 . 2 . . . . 262 VAL MG1 . 17346 1
85 . 1 1 15 15 VAL HG13 H 1 1.045 0.02 . 2 . . . . 262 VAL MG1 . 17346 1
86 . 1 1 15 15 VAL HG21 H 1 1.116 0.02 . 2 . . . . 262 VAL MG2 . 17346 1
87 . 1 1 15 15 VAL HG22 H 1 1.116 0.02 . 2 . . . . 262 VAL MG2 . 17346 1
88 . 1 1 15 15 VAL HG23 H 1 1.116 0.02 . 2 . . . . 262 VAL MG2 . 17346 1
89 . 1 1 16 16 LEU H H 1 7.833 0.02 . 1 . . . . 263 LEU H . 17346 1
90 . 1 1 16 16 LEU HA H 1 4.188 0.02 . 1 . . . . 263 LEU HA . 17346 1
91 . 1 1 16 16 LEU HB2 H 1 1.778 0.02 . 2 . . . . 263 LEU HB2 . 17346 1
92 . 1 1 16 16 LEU HB3 H 1 1.885 0.02 . 2 . . . . 263 LEU HB3 . 17346 1
93 . 1 1 16 16 LEU HG H 1 1.730 0.02 . 1 . . . . 263 LEU HG . 17346 1
94 . 1 1 16 16 LEU HD11 H 1 0.935 0.02 . 2 . . . . 263 LEU MD1 . 17346 1
95 . 1 1 16 16 LEU HD12 H 1 0.935 0.02 . 2 . . . . 263 LEU MD1 . 17346 1
96 . 1 1 16 16 LEU HD13 H 1 0.935 0.02 . 2 . . . . 263 LEU MD1 . 17346 1
97 . 1 1 16 16 LEU HD21 H 1 0.974 0.02 . 2 . . . . 263 LEU MD2 . 17346 1
98 . 1 1 16 16 LEU HD22 H 1 0.974 0.02 . 2 . . . . 263 LEU MD2 . 17346 1
99 . 1 1 16 16 LEU HD23 H 1 0.974 0.02 . 2 . . . . 263 LEU MD2 . 17346 1
100 . 1 1 17 17 VAL H H 1 8.197 0.02 . 1 . . . . 264 VAL H . 17346 1
101 . 1 1 17 17 VAL HA H 1 3.659 0.02 . 1 . . . . 264 VAL HA . 17346 1
102 . 1 1 17 17 VAL HB H 1 2.146 0.02 . 1 . . . . 264 VAL HB . 17346 1
103 . 1 1 17 17 VAL HG11 H 1 0.993 0.02 . 2 . . . . 264 VAL MG1 . 17346 1
104 . 1 1 17 17 VAL HG12 H 1 0.993 0.02 . 2 . . . . 264 VAL MG1 . 17346 1
105 . 1 1 17 17 VAL HG13 H 1 0.993 0.02 . 2 . . . . 264 VAL MG1 . 17346 1
106 . 1 1 17 17 VAL HG21 H 1 1.108 0.02 . 2 . . . . 264 VAL MG2 . 17346 1
107 . 1 1 17 17 VAL HG22 H 1 1.108 0.02 . 2 . . . . 264 VAL MG2 . 17346 1
108 . 1 1 17 17 VAL HG23 H 1 1.108 0.02 . 2 . . . . 264 VAL MG2 . 17346 1
109 . 1 1 18 18 ASN H H 1 7.931 0.02 . 1 . . . . 265 ASN H . 17346 1
110 . 1 1 18 18 ASN HA H 1 4.413 0.02 . 1 . . . . 265 ASN HA . 17346 1
111 . 1 1 18 18 ASN HB2 H 1 2.869 0.02 . 2 . . . . 265 ASN HB2 . 17346 1
112 . 1 1 18 18 ASN HB3 H 1 2.924 0.02 . 2 . . . . 265 ASN HB3 . 17346 1
113 . 1 1 18 18 ASN HD21 H 1 7.827 0.02 . 1 . . . . 265 ASN HD21 . 17346 1
114 . 1 1 18 18 ASN HD22 H 1 6.700 0.02 . 1 . . . . 265 ASN HD22 . 17346 1
115 . 1 1 19 19 GLU H H 1 8.267 0.02 . 1 . . . . 266 GLU H . 17346 1
116 . 1 1 19 19 GLU HA H 1 4.288 0.02 . 1 . . . . 266 GLU HA . 17346 1
117 . 1 1 19 19 GLU HB2 H 1 2.262 0.02 . 2 . . . . 266 GLU HB2 . 17346 1
118 . 1 1 19 19 GLU HB3 H 1 2.385 0.02 . 2 . . . . 266 GLU HB3 . 17346 1
119 . 1 1 19 19 GLU HG2 H 1 2.516 0.02 . 1 . . . . 266 GLU HG2 . 17346 1
120 . 1 1 19 19 GLU HG3 H 1 2.516 0.02 . 1 . . . . 266 GLU HG3 . 17346 1
121 . 1 1 20 20 ILE H H 1 8.596 0.02 . 1 . . . . 267 ILE H . 17346 1
122 . 1 1 20 20 ILE HA H 1 3.760 0.02 . 1 . . . . 267 ILE HA . 17346 1
123 . 1 1 20 20 ILE HB H 1 2.088 0.02 . 1 . . . . 267 ILE HB . 17346 1
124 . 1 1 20 20 ILE HG21 H 1 0.988 0.02 . 1 . . . . 267 ILE MG . 17346 1
125 . 1 1 20 20 ILE HG22 H 1 0.988 0.02 . 1 . . . . 267 ILE MG . 17346 1
126 . 1 1 20 20 ILE HG23 H 1 0.988 0.02 . 1 . . . . 267 ILE MG . 17346 1
127 . 1 1 20 20 ILE HD11 H 1 0.863 0.02 . 1 . . . . 267 ILE MD . 17346 1
128 . 1 1 20 20 ILE HD12 H 1 0.863 0.02 . 1 . . . . 267 ILE MD . 17346 1
129 . 1 1 20 20 ILE HD13 H 1 0.863 0.02 . 1 . . . . 267 ILE MD . 17346 1
130 . 1 1 21 21 LEU H H 1 8.729 0.02 . 1 . . . . 268 LEU H . 17346 1
131 . 1 1 21 21 LEU HA H 1 4.177 0.02 . 1 . . . . 268 LEU HA . 17346 1
132 . 1 1 21 21 LEU HB2 H 1 1.938 0.02 . 2 . . . . 268 LEU HB2 . 17346 1
133 . 1 1 21 21 LEU HB3 H 1 1.994 0.02 . 2 . . . . 268 LEU HB3 . 17346 1
134 . 1 1 21 21 LEU HG H 1 1.515 0.02 . 1 . . . . 268 LEU HG . 17346 1
135 . 1 1 21 21 LEU HD11 H 1 0.920 0.02 . 2 . . . . 268 LEU MD1 . 17346 1
136 . 1 1 21 21 LEU HD12 H 1 0.920 0.02 . 2 . . . . 268 LEU MD1 . 17346 1
137 . 1 1 21 21 LEU HD13 H 1 0.920 0.02 . 2 . . . . 268 LEU MD1 . 17346 1
138 . 1 1 21 21 LEU HD21 H 1 0.990 0.02 . 2 . . . . 268 LEU MD2 . 17346 1
139 . 1 1 21 21 LEU HD22 H 1 0.990 0.02 . 2 . . . . 268 LEU MD2 . 17346 1
140 . 1 1 21 21 LEU HD23 H 1 0.990 0.02 . 2 . . . . 268 LEU MD2 . 17346 1
141 . 1 1 22 22 ASN H H 1 8.302 0.02 . 1 . . . . 269 ASN H . 17346 1
142 . 1 1 22 22 ASN HA H 1 4.490 0.02 . 1 . . . . 269 ASN HA . 17346 1
143 . 1 1 22 22 ASN HB2 H 1 2.730 0.02 . 2 . . . . 269 ASN HB2 . 17346 1
144 . 1 1 22 22 ASN HB3 H 1 3.072 0.02 . 2 . . . . 269 ASN HB3 . 17346 1
145 . 1 1 22 22 ASN HD21 H 1 7.622 0.02 . 1 . . . . 269 ASN HD21 . 17346 1
146 . 1 1 22 22 ASN HD22 H 1 6.718 0.02 . 1 . . . . 269 ASN HD22 . 17346 1
147 . 1 1 23 23 HIS H H 1 8.312 0.02 . 1 . . . . 270 HIS H . 17346 1
148 . 1 1 23 23 HIS HA H 1 4.338 0.02 . 1 . . . . 270 HIS HA . 17346 1
149 . 1 1 23 23 HIS HB2 H 1 3.382 0.02 . 2 . . . . 270 HIS HB2 . 17346 1
150 . 1 1 23 23 HIS HB3 H 1 3.407 0.02 . 2 . . . . 270 HIS HB3 . 17346 1
151 . 1 1 23 23 HIS HD2 H 1 7.041 0.02 . 1 . . . . 270 HIS HD2 . 17346 1
152 . 1 1 23 23 HIS HE1 H 1 7.972 0.02 . 1 . . . . 270 HIS HE1 . 17346 1
153 . 1 1 24 24 MET H H 1 8.678 0.02 . 1 . . . . 271 MET H . 17346 1
154 . 1 1 24 24 MET HA H 1 4.161 0.02 . 1 . . . . 271 MET HA . 17346 1
155 . 1 1 24 24 MET HB2 H 1 2.175 0.02 . 2 . . . . 271 MET HB2 . 17346 1
156 . 1 1 24 24 MET HB3 H 1 2.348 0.02 . 2 . . . . 271 MET HB3 . 17346 1
157 . 1 1 24 24 MET HG2 H 1 2.628 0.02 . 2 . . . . 271 MET HG2 . 17346 1
158 . 1 1 24 24 MET HG3 H 1 2.829 0.02 . 2 . . . . 271 MET HG3 . 17346 1
159 . 1 1 25 25 LYS H H 1 8.513 0.02 . 1 . . . . 272 LYS H . 17346 1
160 . 1 1 25 25 LYS HA H 1 3.986 0.02 . 1 . . . . 272 LYS HA . 17346 1
161 . 1 1 25 25 LYS HB2 H 1 1.946 0.02 . 2 . . . . 272 LYS HB2 . 17346 1
162 . 1 1 25 25 LYS HB3 H 1 2.017 0.02 . 2 . . . . 272 LYS HB3 . 17346 1
163 . 1 1 25 25 LYS HG2 H 1 1.445 0.02 . 1 . . . . 272 LYS HG2 . 17346 1
164 . 1 1 25 25 LYS HG3 H 1 1.445 0.02 . 1 . . . . 272 LYS HG3 . 17346 1
165 . 1 1 25 25 LYS HD2 H 1 1.672 0.02 . 1 . . . . 272 LYS HD2 . 17346 1
166 . 1 1 25 25 LYS HD3 H 1 1.727 0.02 . 1 . . . . 272 LYS HD3 . 17346 1
167 . 1 1 26 26 ARG H H 1 7.884 0.02 . 1 . . . . 273 ARG H . 17346 1
168 . 1 1 26 26 ARG HA H 1 4.078 0.02 . 1 . . . . 273 ARG HA . 17346 1
169 . 1 1 26 26 ARG HB2 H 1 1.871 0.02 . 2 . . . . 273 ARG HB2 . 17346 1
170 . 1 1 26 26 ARG HB3 H 1 1.959 0.02 . 2 . . . . 273 ARG HB3 . 17346 1
171 . 1 1 26 26 ARG HG2 H 1 1.628 0.02 . 1 . . . . 273 ARG HG2 . 17346 1
172 . 1 1 26 26 ARG HG3 H 1 1.628 0.02 . 1 . . . . 273 ARG HG3 . 17346 1
173 . 1 1 27 27 ALA H H 1 8.283 0.02 . 1 . . . . 274 ALA H . 17346 1
174 . 1 1 27 27 ALA HA H 1 4.150 0.02 . 1 . . . . 274 ALA HA . 17346 1
175 . 1 1 27 27 ALA HB1 H 1 1.456 0.02 . 1 . . . . 274 ALA MB . 17346 1
176 . 1 1 27 27 ALA HB2 H 1 1.456 0.02 . 1 . . . . 274 ALA MB . 17346 1
177 . 1 1 27 27 ALA HB3 H 1 1.456 0.02 . 1 . . . . 274 ALA MB . 17346 1
178 . 1 1 28 28 THR H H 1 7.689 0.02 . 1 . . . . 275 THR H . 17346 1
179 . 1 1 28 28 THR HA H 1 4.381 0.02 . 1 . . . . 275 THR HA . 17346 1
180 . 1 1 28 28 THR HB H 1 4.249 0.02 . 1 . . . . 275 THR HB . 17346 1
181 . 1 1 28 28 THR HG21 H 1 1.365 0.02 . 1 . . . . 275 THR MG . 17346 1
182 . 1 1 28 28 THR HG22 H 1 1.365 0.02 . 1 . . . . 275 THR MG . 17346 1
183 . 1 1 28 28 THR HG23 H 1 1.365 0.02 . 1 . . . . 275 THR MG . 17346 1
184 . 1 1 29 29 GLN H H 1 7.753 0.02 . 1 . . . . 276 GLN H . 17346 1
185 . 1 1 29 29 GLN HA H 1 4.384 0.02 . 1 . . . . 276 GLN HA . 17346 1
186 . 1 1 29 29 GLN HB2 H 1 2.139 0.02 . 2 . . . . 276 GLN HB2 . 17346 1
187 . 1 1 29 29 GLN HB3 H 1 2.241 0.02 . 2 . . . . 276 GLN HB3 . 17346 1
188 . 1 1 29 29 GLN HG2 H 1 2.432 0.02 . 2 . . . . 276 GLN HG2 . 17346 1
189 . 1 1 29 29 GLN HG3 H 1 2.497 0.02 . 2 . . . . 276 GLN HG3 . 17346 1
190 . 1 1 29 29 GLN HE21 H 1 7.370 0.02 . 1 . . . . 276 GLN HE21 . 17346 1
191 . 1 1 29 29 GLN HE22 H 1 6.641 0.02 . 1 . . . . 276 GLN HE22 . 17346 1
192 . 1 1 30 30 ILE H H 1 7.759 0.02 . 1 . . . . 277 ILE H . 17346 1
193 . 1 1 30 30 ILE HA H 1 4.331 0.02 . 1 . . . . 277 ILE HA . 17346 1
194 . 1 1 30 30 ILE HB H 1 2.011 0.02 . 1 . . . . 277 ILE HB . 17346 1
195 . 1 1 30 30 ILE HG12 H 1 1.240 0.02 . 1 . . . . 277 ILE HG12 . 17346 1
196 . 1 1 30 30 ILE HG13 H 1 1.240 0.02 . 1 . . . . 277 ILE HG13 . 17346 1
197 . 1 1 30 30 ILE HG21 H 1 0.996 0.02 . 1 . . . . 277 ILE MG . 17346 1
198 . 1 1 30 30 ILE HG22 H 1 0.996 0.02 . 1 . . . . 277 ILE MG . 17346 1
199 . 1 1 30 30 ILE HG23 H 1 0.996 0.02 . 1 . . . . 277 ILE MG . 17346 1
200 . 1 1 30 30 ILE HD11 H 1 0.929 0.02 . 1 . . . . 277 ILE MD . 17346 1
201 . 1 1 30 30 ILE HD12 H 1 0.929 0.02 . 1 . . . . 277 ILE MD . 17346 1
202 . 1 1 30 30 ILE HD13 H 1 0.929 0.02 . 1 . . . . 277 ILE MD . 17346 1
203 . 1 1 31 31 PRO HA H 1 4.397 0.02 . 1 . . . . 278 PRO HA . 17346 1
204 . 1 1 31 31 PRO HB2 H 1 2.018 0.02 . 2 . . . . 278 PRO HB2 . 17346 1
205 . 1 1 31 31 PRO HB3 H 1 2.301 0.02 . 2 . . . . 278 PRO HB3 . 17346 1
206 . 1 1 31 31 PRO HD2 H 1 3.658 0.02 . 2 . . . . 278 PRO HD2 . 17346 1
207 . 1 1 31 31 PRO HD3 H 1 3.940 0.02 . 2 . . . . 278 PRO HD3 . 17346 1
208 . 1 1 32 32 SER H H 1 7.893 0.02 . 1 . . . . 279 SER H . 17346 1
209 . 1 1 32 32 SER HA H 1 4.333 0.02 . 1 . . . . 279 SER HA . 17346 1
210 . 1 1 32 32 SER HB2 H 1 3.870 0.02 . 2 . . . . 279 SER HB2 . 17346 1
211 . 1 1 32 32 SER HB3 H 1 3.976 0.02 . 2 . . . . 279 SER HB3 . 17346 1
212 . 1 1 33 33 TYR H H 1 7.895 0.02 . 1 . . . . 280 TYR H . 17346 1
213 . 1 1 33 33 TYR HA H 1 4.447 0.02 . 1 . . . . 280 TYR HA . 17346 1
214 . 1 1 33 33 TYR HB2 H 1 3.120 0.02 . 1 . . . . 280 TYR HB2 . 17346 1
215 . 1 1 33 33 TYR HB3 H 1 3.120 0.02 . 1 . . . . 280 TYR HB3 . 17346 1
216 . 1 1 33 33 TYR HD1 H 1 7.106 0.02 . 1 . . . . 280 TYR HD1 . 17346 1
217 . 1 1 33 33 TYR HD2 H 1 7.106 0.02 . 1 . . . . 280 TYR HD2 . 17346 1
218 . 1 1 33 33 TYR HE1 H 1 6.834 0.02 . 1 . . . . 280 TYR HE1 . 17346 1
219 . 1 1 33 33 TYR HE2 H 1 6.834 0.02 . 1 . . . . 280 TYR HE2 . 17346 1
220 . 1 1 34 34 LYS H H 1 7.834 0.02 . 1 . . . . 281 LYS H . 17346 1
221 . 1 1 34 34 LYS HA H 1 4.108 0.02 . 1 . . . . 281 LYS HA . 17346 1
222 . 1 1 34 34 LYS HB2 H 1 1.768 0.02 . 2 . . . . 281 LYS HB2 . 17346 1
223 . 1 1 34 34 LYS HB3 H 1 1.859 0.02 . 2 . . . . 281 LYS HB3 . 17346 1
224 . 1 1 34 34 LYS HG2 H 1 1.401 0.02 . 1 . . . . 281 LYS HG2 . 17346 1
225 . 1 1 34 34 LYS HG3 H 1 1.401 0.02 . 1 . . . . 281 LYS HG3 . 17346 1
226 . 1 1 34 34 LYS HD2 H 1 1.701 0.02 . 1 . . . . 281 LYS HD2 . 17346 1
227 . 1 1 34 34 LYS HD3 H 1 1.701 0.02 . 1 . . . . 281 LYS HD3 . 17346 1
228 . 1 1 35 35 LYS H H 1 7.716 0.02 . 1 . . . . 282 LYS H . 17346 1
229 . 1 1 35 35 LYS HA H 1 4.239 0.02 . 1 . . . . 282 LYS HA . 17346 1
230 . 1 1 35 35 LYS HB2 H 1 1.855 0.02 . 2 . . . . 282 LYS HB2 . 17346 1
231 . 1 1 35 35 LYS HB3 H 1 1.915 0.02 . 2 . . . . 282 LYS HB3 . 17346 1
232 . 1 1 35 35 LYS HG2 H 1 1.469 0.02 . 2 . . . . 282 LYS HG2 . 17346 1
233 . 1 1 35 35 LYS HG3 H 1 1.520 0.02 . 2 . . . . 282 LYS HG3 . 17346 1
234 . 1 1 36 36 LEU H H 1 7.779 0.02 . 1 . . . . 283 LEU H . 17346 1
235 . 1 1 36 36 LEU HA H 1 4.324 0.02 . 1 . . . . 283 LEU HA . 17346 1
236 . 1 1 36 36 LEU HB2 H 1 1.697 0.02 . 2 . . . . 283 LEU HB2 . 17346 1
237 . 1 1 36 36 LEU HB3 H 1 1.769 0.02 . 2 . . . . 283 LEU HB3 . 17346 1
238 . 1 1 36 36 LEU HG H 1 1.636 0.02 . 1 . . . . 283 LEU HG . 17346 1
239 . 1 1 36 36 LEU HD11 H 1 0.891 0.02 . 2 . . . . 283 LEU MD1 . 17346 1
240 . 1 1 36 36 LEU HD12 H 1 0.891 0.02 . 2 . . . . 283 LEU MD1 . 17346 1
241 . 1 1 36 36 LEU HD13 H 1 0.891 0.02 . 2 . . . . 283 LEU MD1 . 17346 1
242 . 1 1 36 36 LEU HD21 H 1 0.950 0.02 . 2 . . . . 283 LEU MD2 . 17346 1
243 . 1 1 36 36 LEU HD22 H 1 0.950 0.02 . 2 . . . . 283 LEU MD2 . 17346 1
244 . 1 1 36 36 LEU HD23 H 1 0.950 0.02 . 2 . . . . 283 LEU MD2 . 17346 1
245 . 1 1 37 37 ILE H H 1 7.562 0.02 . 1 . . . . 284 ILE H . 17346 1
246 . 1 1 37 37 ILE HA H 1 4.198 0.02 . 1 . . . . 284 ILE HA . 17346 1
247 . 1 1 37 37 ILE HB H 1 1.909 0.02 . 1 . . . . 284 ILE HB . 17346 1
248 . 1 1 37 37 ILE HG12 H 1 1.204 0.02 . 2 . . . . 284 ILE HG12 . 17346 1
249 . 1 1 37 37 ILE HG13 H 1 1.472 0.02 . 2 . . . . 284 ILE HG13 . 17346 1
250 . 1 1 37 37 ILE HD11 H 1 0.871 0.02 . 1 . . . . 284 ILE MD . 17346 1
251 . 1 1 37 37 ILE HD12 H 1 0.871 0.02 . 1 . . . . 284 ILE MD . 17346 1
252 . 1 1 37 37 ILE HD13 H 1 0.871 0.02 . 1 . . . . 284 ILE MD . 17346 1
253 . 1 1 38 38 MET H H 1 7.872 0.02 . 1 . . . . 285 MET H . 17346 1
254 . 1 1 38 38 MET HA H 1 4.466 0.02 . 1 . . . . 285 MET HA . 17346 1
255 . 1 1 38 38 MET HB2 H 1 1.966 0.02 . 2 . . . . 285 MET HB2 . 17346 1
256 . 1 1 38 38 MET HB3 H 1 2.070 0.02 . 2 . . . . 285 MET HB3 . 17346 1
257 . 1 1 38 38 MET HG2 H 1 2.466 0.02 . 2 . . . . 285 MET HG2 . 17346 1
258 . 1 1 38 38 MET HG3 H 1 2.541 0.02 . 2 . . . . 285 MET HG3 . 17346 1
259 . 1 1 39 39 TYR H H 1 7.390 0.02 . 1 . . . . 286 TYR H . 17346 1
260 . 1 1 39 39 TYR HA H 1 4.416 0.02 . 1 . . . . 286 TYR HA . 17346 1
261 . 1 1 39 39 TYR HB2 H 1 2.965 0.02 . 2 . . . . 286 TYR HB2 . 17346 1
262 . 1 1 39 39 TYR HB3 H 1 3.112 0.02 . 2 . . . . 286 TYR HB3 . 17346 1
263 . 1 1 39 39 TYR HD1 H 1 7.126 0.02 . 1 . . . . 286 TYR HD1 . 17346 1
264 . 1 1 39 39 TYR HD2 H 1 7.126 0.02 . 1 . . . . 286 TYR HD2 . 17346 1
265 . 1 1 39 39 TYR HE1 H 1 6.832 0.02 . 1 . . . . 286 TYR HE1 . 17346 1
266 . 1 1 39 39 TYR HE2 H 1 6.832 0.02 . 1 . . . . 286 TYR HE2 . 17346 1
stop_
save_