data_11050
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 11050
_Entry.Title
;
Structure of the N-terminal BARpeptide in SDS micelles
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2008-06-26
_Entry.Accession_date 2008-06-26
_Entry.Last_release_date 2009-03-03
_Entry.Original_release_date 2009-03-03
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.8.120
_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 Christian Loew . . . 11050
2 Ulrich Weininger . . . 11050
3 Jochen Balbach . . . 11050
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
BARpeptide . 11050
micelle . 11050
NMR-structure . 11050
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 11050
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 38 11050
'1H chemical shifts' 250 11050
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 . . 2009-03-03 2008-06-26 original author . 11050
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 11049 'NMR Assignment of the N-terminal BARpeptide in DPC micelles' 11050
PDB 2RMY 'BMRB Entry Tracking System' 11050
PDB 2rnd 'Structure of the N-terminal BARpeptide in DPC micelles' 11050
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 11050
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 18658220
_Citation.Full_citation .
_Citation.Title 'Structure and Dynamics of Helix-0 of the N-BAR Domain in Lipid Micelles and Bilayers'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biophys. J.'
_Citation.Journal_name_full 'Biophysical Journal'
_Citation.Journal_volume 95
_Citation.Journal_issue 9
_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 4315
_Citation.Page_last 4323
_Citation.Year 2008
_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 Christian Loew . . . 11050 1
2 Ulrich Weininger . . . 11050 1
3 Hwankyu Lee . . . 11050 1
4 Kristian Schweimer . . . 11050 1
5 Ines Neundorf . . . 11050 1
6 Annette Beck-Sickinger . G. . 11050 1
7 Richard Pastor . W. . 11050 1
8 Jochen Balbach . . . 11050 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 11050
_Assembly.ID 1
_Assembly.Name BARpeptide
_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 'BARpeptide (1-33)' 1 $entity A . yes native no no . . . 11050 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 11050
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'BARpeptide (1-33)'
_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
;
MAEMGSKGVTAGKIASNVQK
KLTRAQEKVLQKLY
;
_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 34
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment 'BARpeptide (1-33)'
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 3714.452
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-26
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 11049 . "BARpeptide (1-33)" . . . . . 100.00 34 100.00 100.00 2.34e-13 . . . . 11050 1
2 no PDB 2FIC . "The Crystal Structure Of The Bar Domain From Human Bin1AMPHIPHYSIN II And Its Implications For Molecular Recognition" . . . . . 97.06 251 100.00 100.00 1.93e-11 . . . . 11050 1
3 no PDB 2RMY . "Structure Of The N-Terminal Barpeptide In Sds Micelles" . . . . . 97.06 34 100.00 100.00 3.40e-12 . . . . 11050 1
4 no PDB 2RND . "Structure Of The N-Terminal Barpeptide In Dpc Micelles" . . . . . 97.06 34 100.00 100.00 3.40e-12 . . . . 11050 1
5 no DBJ BAE87346 . "unnamed protein product [Macaca fascicularis]" . . . . . 97.06 439 100.00 100.00 6.16e-11 . . . . 11050 1
6 no DBJ BAH12028 . "unnamed protein product [Homo sapiens]" . . . . . 97.06 470 100.00 100.00 8.00e-11 . . . . 11050 1
7 no DBJ BAJ17746 . "bridging integrator 1 [synthetic construct]" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1
8 no EMBL CAA73807 . "amphiphysin [Rattus norvegicus]" . . . . . 97.06 588 100.00 100.00 2.32e-09 . . . . 11050 1
9 no EMBL CAD28496 . "hypothetical protein [Homo sapiens]" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1
10 no EMBL CAG31301 . "hypothetical protein RCJMB04_4n21 [Gallus gallus]" . . . . . 97.06 442 96.97 100.00 1.89e-10 . . . . 11050 1
11 no EMBL CAL37828 . "hypothetical protein [synthetic construct]" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1
12 no GB AAB61363 . "amphiphysin II [Homo sapiens]" . . . . . 97.06 482 100.00 100.00 6.04e-11 . . . . 11050 1
13 no GB AAB63263 . "amphiphysin II [Homo sapiens]" . . . . . 97.06 593 100.00 100.00 1.32e-09 . . . . 11050 1
14 no GB AAC17461 . "bridging integrator protein-1 [Homo sapiens]" . . . . . 97.06 454 100.00 100.00 7.34e-11 . . . . 11050 1
15 no GB AAC23440 . "bridging integrator protein-1 [Homo sapiens]" . . . . . 97.06 497 100.00 100.00 6.46e-11 . . . . 11050 1
16 no GB AAC23441 . "bridging integrator protein-1 [Homo sapiens]" . . . . . 88.24 494 100.00 100.00 8.90e-09 . . . . 11050 1
17 no REF NP_001006524 . "bridging integrator 1 [Gallus gallus]" . . . . . 97.06 442 96.97 100.00 1.79e-10 . . . . 11050 1
18 no REF NP_001040006 . "myc box-dependent-interacting protein 1 [Bos taurus]" . . . . . 97.06 433 100.00 100.00 5.47e-11 . . . . 11050 1
19 no REF NP_001076803 . "myc box-dependent-interacting protein 1 isoform 2 [Mus musculus]" . . . . . 97.06 477 100.00 100.00 5.19e-11 . . . . 11050 1
20 no REF NP_001090909 . "myc box-dependent-interacting protein 1 [Sus scrofa]" . . . . . 97.06 434 100.00 100.00 5.65e-11 . . . . 11050 1
21 no REF NP_004296 . "myc box-dependent-interacting protein 1 isoform 8 [Homo sapiens]" . . . . . 97.06 454 100.00 100.00 7.34e-11 . . . . 11050 1
22 no SP O00499 . "RecName: Full=Myc box-dependent-interacting protein 1; AltName: Full=Amphiphysin II; AltName: Full=Amphiphysin-like protein; Al" . . . . . 97.06 593 100.00 100.00 1.58e-09 . . . . 11050 1
23 no SP O08539 . "RecName: Full=Myc box-dependent-interacting protein 1; AltName: Full=Amphiphysin II; AltName: Full=Amphiphysin-like protein; Al" . . . . . 97.06 588 100.00 100.00 2.32e-09 . . . . 11050 1
24 no SP O08839 . "RecName: Full=Myc box-dependent-interacting protein 1; AltName: Full=Amphiphysin II; AltName: Full=Amphiphysin-like protein; Al" . . . . . 97.06 588 100.00 100.00 2.32e-09 . . . . 11050 1
25 no TPG DAA32871 . "TPA: bridging integrator 1 [Bos taurus]" . . . . . 97.06 433 100.00 100.00 5.47e-11 . . . . 11050 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 . MET . 11050 1
2 . ALA . 11050 1
3 . GLU . 11050 1
4 . MET . 11050 1
5 . GLY . 11050 1
6 . SER . 11050 1
7 . LYS . 11050 1
8 . GLY . 11050 1
9 . VAL . 11050 1
10 . THR . 11050 1
11 . ALA . 11050 1
12 . GLY . 11050 1
13 . LYS . 11050 1
14 . ILE . 11050 1
15 . ALA . 11050 1
16 . SER . 11050 1
17 . ASN . 11050 1
18 . VAL . 11050 1
19 . GLN . 11050 1
20 . LYS . 11050 1
21 . LYS . 11050 1
22 . LEU . 11050 1
23 . THR . 11050 1
24 . ARG . 11050 1
25 . ALA . 11050 1
26 . GLN . 11050 1
27 . GLU . 11050 1
28 . LYS . 11050 1
29 . VAL . 11050 1
30 . LEU . 11050 1
31 . GLN . 11050 1
32 . LYS . 11050 1
33 . LEU . 11050 1
34 . TYR . 11050 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. MET 1 1 11050 1
. ALA 2 2 11050 1
. GLU 3 3 11050 1
. MET 4 4 11050 1
. GLY 5 5 11050 1
. SER 6 6 11050 1
. LYS 7 7 11050 1
. GLY 8 8 11050 1
. VAL 9 9 11050 1
. THR 10 10 11050 1
. ALA 11 11 11050 1
. GLY 12 12 11050 1
. LYS 13 13 11050 1
. ILE 14 14 11050 1
. ALA 15 15 11050 1
. SER 16 16 11050 1
. ASN 17 17 11050 1
. VAL 18 18 11050 1
. GLN 19 19 11050 1
. LYS 20 20 11050 1
. LYS 21 21 11050 1
. LEU 22 22 11050 1
. THR 23 23 11050 1
. ARG 24 24 11050 1
. ALA 25 25 11050 1
. GLN 26 26 11050 1
. GLU 27 27 11050 1
. LYS 28 28 11050 1
. VAL 29 29 11050 1
. LEU 30 30 11050 1
. GLN 31 31 11050 1
. LYS 32 32 11050 1
. LEU 33 33 11050 1
. TYR 34 34 11050 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 11050
_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 . . . . . . . . . . . . . . . . . . . . . 11050 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 11050
_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 . 'recombinant technology' 'Escherichia coli' . . 511693 Escherichia coli . BL21 . . . . . . . . . . . . . . petSUMO . . . . . . 11050 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 11050
_Sample.ID 1
_Sample.Type micelle
_Sample.Sub_type .
_Sample.Details 'in SDS micelles'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'BARpeptide (1-33)' '[U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 11050 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 11050
_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 11050 1
pH 7.4 . pH 11050 1
pressure 1 . atm 11050 1
temperature 298 . K 11050 1
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Software.Sf_category software
_Software.Sf_framecode ARIA
_Software.Entry_ID 11050
_Software.ID 1
_Software.Name ARIA
_Software.Version 2.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Linge, O'Donoghue and Nilges' . . 11050 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 11050 1
'structure solution' 11050 1
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 11050
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 11050
_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 . 700 . . . 11050 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 11050
_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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1
2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1
3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1
4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 1
5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11050 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 11050
_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 4.700 internal direct 1.0 . . . . . . . . . 11050 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11050 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 11050
_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-15N HSQC' 1 $sample_1 isotropic 11050 1
2 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11050 1
3 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 11050 1
5 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11050 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 MET HA H 1 4.095 . 0.005 1 . . . . 1 MET HA . 11050 1
2 . 1 1 1 1 MET HB2 H 1 2.122 . 0.005 2 . . . . 1 MET HB2 . 11050 1
3 . 1 1 1 1 MET HB3 H 1 2.123 . 0.005 2 . . . . 1 MET HB3 . 11050 1
4 . 1 1 1 1 MET HG2 H 1 2.597 . 0.005 2 . . . . 1 MET HG2 . 11050 1
5 . 1 1 1 1 MET HG3 H 1 2.598 . 0.005 2 . . . . 1 MET HG3 . 11050 1
6 . 1 1 2 2 ALA H H 1 8.341 . 0.005 1 . . . . 2 ALA HN . 11050 1
7 . 1 1 2 2 ALA HA H 1 4.257 . 0.005 1 . . . . 2 ALA HA . 11050 1
8 . 1 1 2 2 ALA HB1 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1
9 . 1 1 2 2 ALA HB2 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1
10 . 1 1 2 2 ALA HB3 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1
11 . 1 1 2 2 ALA N N 15 128.151 . 0.020 1 . . . . 2 ALA N . 11050 1
12 . 1 1 3 3 GLU H H 1 8.123 . 0.005 1 . . . . 3 GLU HN . 11050 1
13 . 1 1 3 3 GLU HA H 1 4.291 . 0.005 1 . . . . 3 GLU HA . 11050 1
14 . 1 1 3 3 GLU HB2 H 1 1.939 . 0.005 2 . . . . 3 GLU HB2 . 11050 1
15 . 1 1 3 3 GLU HB3 H 1 2.049 . 0.005 2 . . . . 3 GLU HB3 . 11050 1
16 . 1 1 3 3 GLU HG2 H 1 2.407 . 0.005 2 . . . . 3 GLU HG2 . 11050 1
17 . 1 1 3 3 GLU HG3 H 1 2.408 . 0.005 2 . . . . 3 GLU HG3 . 11050 1
18 . 1 1 3 3 GLU N N 15 119.217 . 0.020 1 . . . . 3 GLU N . 11050 1
19 . 1 1 4 4 MET H H 1 8.182 . 0.005 1 . . . . 4 MET HN . 11050 1
20 . 1 1 4 4 MET HA H 1 4.354 . 0.005 1 . . . . 4 MET HA . 11050 1
21 . 1 1 4 4 MET HB2 H 1 1.998 . 0.005 2 . . . . 4 MET HB2 . 11050 1
22 . 1 1 4 4 MET HB3 H 1 1.000 . 0.005 2 . . . . 4 MET HB3 . 11050 1
23 . 1 1 4 4 MET HG2 H 1 2.469 . 0.005 2 . . . . 4 MET HG2 . 11050 1
24 . 1 1 4 4 MET HG3 H 1 2.534 . 0.005 2 . . . . 4 MET HG3 . 11050 1
25 . 1 1 4 4 MET N N 15 122.534 . 0.020 1 . . . . 4 MET N . 11050 1
26 . 1 1 5 5 GLY H H 1 8.264 . 0.005 1 . . . . 5 GLY HN . 11050 1
27 . 1 1 5 5 GLY HA2 H 1 4.008 . 0.005 2 . . . . 5 GLY HA1 . 11050 1
28 . 1 1 5 5 GLY HA3 H 1 3.935 . 0.005 2 . . . . 5 GLY HA2 . 11050 1
29 . 1 1 5 5 GLY N N 15 111.280 . 0.020 1 . . . . 5 GLY N . 11050 1
30 . 1 1 6 6 SER H H 1 8.159 . 0.005 1 . . . . 6 SER HN . 11050 1
31 . 1 1 6 6 SER HA H 1 4.342 . 0.005 1 . . . . 6 SER HA . 11050 1
32 . 1 1 6 6 SER HB2 H 1 3.829 . 0.005 2 . . . . 6 SER HB2 . 11050 1
33 . 1 1 6 6 SER HB3 H 1 3.890 . 0.005 2 . . . . 6 SER HB3 . 11050 1
34 . 1 1 6 6 SER N N 15 117.242 . 0.020 1 . . . . 6 SER N . 11050 1
35 . 1 1 7 7 LYS H H 1 8.188 . 0.005 1 . . . . 7 LYS HN . 11050 1
36 . 1 1 7 7 LYS HA H 1 4.236 . 0.005 1 . . . . 7 LYS HA . 11050 1
37 . 1 1 7 7 LYS HB2 H 1 1.838 . 0.005 2 . . . . 7 LYS HB2 . 11050 1
38 . 1 1 7 7 LYS HB3 H 1 1.839 . 0.005 2 . . . . 7 LYS HB3 . 11050 1
39 . 1 1 7 7 LYS HD2 H 1 1.616 . 0.005 2 . . . . 7 LYS HD2 . 11050 1
40 . 1 1 7 7 LYS HD3 H 1 1.617 . 0.005 2 . . . . 7 LYS HD3 . 11050 1
41 . 1 1 7 7 LYS HE2 H 1 2.927 . 0.005 2 . . . . 7 LYS HE* . 11050 1
42 . 1 1 7 7 LYS HE3 H 1 2.927 . 0.005 2 . . . . 7 LYS HE* . 11050 1
43 . 1 1 7 7 LYS HG2 H 1 1.405 . 0.005 2 . . . . 7 LYS HG2 . 11050 1
44 . 1 1 7 7 LYS HG3 H 1 1.448 . 0.005 2 . . . . 7 LYS HG3 . 11050 1
45 . 1 1 7 7 LYS N N 15 123.055 . 0.020 1 . . . . 7 LYS N . 11050 1
46 . 1 1 8 8 GLY H H 1 8.049 . 0.005 1 . . . . 8 GLY HN . 11050 1
47 . 1 1 8 8 GLY HA2 H 1 3.913 . 0.005 2 . . . . 8 GLY HA1 . 11050 1
48 . 1 1 8 8 GLY HA3 H 1 3.806 . 0.005 2 . . . . 8 GLY HA2 . 11050 1
49 . 1 1 8 8 GLY N N 15 109.733 . 0.020 1 . . . . 8 GLY N . 11050 1
50 . 1 1 9 9 VAL H H 1 7.768 . 0.005 1 . . . . 9 VAL HN . 11050 1
51 . 1 1 9 9 VAL HA H 1 3.891 . 0.005 1 . . . . 9 VAL HA . 11050 1
52 . 1 1 9 9 VAL HB H 1 2.070 . 0.005 1 . . . . 9 VAL HB . 11050 1
53 . 1 1 9 9 VAL HG11 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1
54 . 1 1 9 9 VAL HG12 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1
55 . 1 1 9 9 VAL HG13 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1
56 . 1 1 9 9 VAL HG21 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1
57 . 1 1 9 9 VAL HG22 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1
58 . 1 1 9 9 VAL HG23 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1
59 . 1 1 9 9 VAL N N 15 121.474 . 0.020 1 . . . . 9 VAL N . 11050 1
60 . 1 1 10 10 THR H H 1 7.715 . 0.005 1 . . . . 10 THR HN . 11050 1
61 . 1 1 10 10 THR HA H 1 4.204 . 0.005 1 . . . . 10 THR HA . 11050 1
62 . 1 1 10 10 THR HB H 1 4.282 . 0.005 1 . . . . 10 THR HB . 11050 1
63 . 1 1 10 10 THR HG21 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1
64 . 1 1 10 10 THR HG22 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1
65 . 1 1 10 10 THR HG23 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1
66 . 1 1 10 10 THR N N 15 117.703 . 0.020 1 . . . . 10 THR N . 11050 1
67 . 1 1 11 11 ALA H H 1 8.389 . 0.005 1 . . . . 11 ALA HN . 11050 1
68 . 1 1 11 11 ALA HA H 1 4.008 . 0.005 1 . . . . 11 ALA HA . 11050 1
69 . 1 1 11 11 ALA HB1 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1
70 . 1 1 11 11 ALA HB2 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1
71 . 1 1 11 11 ALA HB3 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1
72 . 1 1 11 11 ALA N N 15 125.631 . 0.020 1 . . . . 11 ALA N . 11050 1
73 . 1 1 12 12 GLY H H 1 8.261 . 0.005 1 . . . . 12 GLY HN . 11050 1
74 . 1 1 12 12 GLY HA2 H 1 3.912 . 0.005 2 . . . . 12 GLY HA1 . 11050 1
75 . 1 1 12 12 GLY HA3 H 1 3.809 . 0.005 2 . . . . 12 GLY HA2 . 11050 1
76 . 1 1 12 12 GLY N N 15 107.084 . 0.020 1 . . . . 12 GLY N . 11050 1
77 . 1 1 13 13 LYS H H 1 7.878 . 0.005 1 . . . . 13 LYS HN . 11050 1
78 . 1 1 13 13 LYS HA H 1 4.051 . 0.005 1 . . . . 13 LYS HA . 11050 1
79 . 1 1 13 13 LYS HB2 H 1 1.874 . 0.005 2 . . . . 13 LYS HB2 . 11050 1
80 . 1 1 13 13 LYS HB3 H 1 1.875 . 0.005 2 . . . . 13 LYS HB3 . 11050 1
81 . 1 1 13 13 LYS HD2 H 1 1.666 . 0.005 2 . . . . 13 LYS HD2 . 11050 1
82 . 1 1 13 13 LYS HD3 H 1 1.682 . 0.005 2 . . . . 13 LYS HD3 . 11050 1
83 . 1 1 13 13 LYS HE2 H 1 2.912 . 0.005 2 . . . . 13 LYS HE* . 11050 1
84 . 1 1 13 13 LYS HE3 H 1 2.912 . 0.005 2 . . . . 13 LYS HE* . 11050 1
85 . 1 1 13 13 LYS HG2 H 1 1.365 . 0.005 2 . . . . 13 LYS HG2 . 11050 1
86 . 1 1 13 13 LYS HG3 H 1 1.477 . 0.005 2 . . . . 13 LYS HG3 . 11050 1
87 . 1 1 13 13 LYS N N 15 124.174 . 0.020 1 . . . . 13 LYS N . 11050 1
88 . 1 1 14 14 ILE H H 1 7.981 . 0.005 1 . . . . 14 ILE HN . 11050 1
89 . 1 1 14 14 ILE HA H 1 3.739 . 0.005 1 . . . . 14 ILE HA . 11050 1
90 . 1 1 14 14 ILE HB H 1 1.950 . 0.005 1 . . . . 14 ILE HB . 11050 1
91 . 1 1 14 14 ILE HD11 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1
92 . 1 1 14 14 ILE HD12 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1
93 . 1 1 14 14 ILE HD13 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1
94 . 1 1 14 14 ILE HG12 H 1 1.124 . 0.005 2 . . . . 14 ILE HG12 . 11050 1
95 . 1 1 14 14 ILE HG13 H 1 1.125 . 0.005 2 . . . . 14 ILE HG13 . 11050 1
96 . 1 1 14 14 ILE HG21 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1
97 . 1 1 14 14 ILE HG22 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1
98 . 1 1 14 14 ILE HG23 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1
99 . 1 1 14 14 ILE N N 15 121.478 . 0.020 1 . . . . 14 ILE N . 11050 1
100 . 1 1 15 15 ALA H H 1 8.445 . 0.005 1 . . . . 15 ALA HN . 11050 1
101 . 1 1 15 15 ALA HA H 1 3.846 . 0.005 1 . . . . 15 ALA HA . 11050 1
102 . 1 1 15 15 ALA HB1 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1
103 . 1 1 15 15 ALA HB2 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1
104 . 1 1 15 15 ALA HB3 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1
105 . 1 1 15 15 ALA N N 15 123.052 . 0.020 1 . . . . 15 ALA N . 11050 1
106 . 1 1 16 16 SER H H 1 8.011 . 0.005 1 . . . . 16 SER HN . 11050 1
107 . 1 1 16 16 SER HA H 1 4.185 . 0.005 1 . . . . 16 SER HA . 11050 1
108 . 1 1 16 16 SER HB2 H 1 3.904 . 0.005 2 . . . . 16 SER HB2 . 11050 1
109 . 1 1 16 16 SER HB3 H 1 3.905 . 0.005 2 . . . . 16 SER HB3 . 11050 1
110 . 1 1 16 16 SER N N 15 112.930 . 0.020 1 . . . . 16 SER N . 11050 1
111 . 1 1 17 17 ASN H H 1 7.851 . 0.005 1 . . . . 17 ASN HN . 11050 1
112 . 1 1 17 17 ASN HA H 1 4.489 . 0.005 1 . . . . 17 ASN HA . 11050 1
113 . 1 1 17 17 ASN HB2 H 1 2.777 . 0.005 2 . . . . 17 ASN HB2 . 11050 1
114 . 1 1 17 17 ASN HB3 H 1 2.944 . 0.005 2 . . . . 17 ASN HB3 . 11050 1
115 . 1 1 17 17 ASN HD21 H 1 7.509 . 0.005 2 . . . . 17 ASN HD21 . 11050 1
116 . 1 1 17 17 ASN HD22 H 1 6.857 . 0.005 2 . . . . 17 ASN HD22 . 11050 1
117 . 1 1 17 17 ASN N N 15 122.427 . 0.020 1 . . . . 17 ASN N . 11050 1
118 . 1 1 17 17 ASN ND2 N 15 114.308 . 0.020 1 . . . . 17 ASN ND2 . 11050 1
119 . 1 1 18 18 VAL H H 1 8.433 . 0.005 1 . . . . 18 VAL HN . 11050 1
120 . 1 1 18 18 VAL HA H 1 3.564 . 0.005 1 . . . . 18 VAL HA . 11050 1
121 . 1 1 18 18 VAL HB H 1 2.177 . 0.005 1 . . . . 18 VAL HB . 11050 1
122 . 1 1 18 18 VAL HG11 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1
123 . 1 1 18 18 VAL HG12 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1
124 . 1 1 18 18 VAL HG13 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1
125 . 1 1 18 18 VAL HG21 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1
126 . 1 1 18 18 VAL HG22 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1
127 . 1 1 18 18 VAL HG23 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1
128 . 1 1 18 18 VAL N N 15 121.996 . 0.020 1 . . . . 18 VAL N . 11050 1
129 . 1 1 19 19 GLN H H 1 8.360 . 0.005 1 . . . . 19 GLN HN . 11050 1
130 . 1 1 19 19 GLN HA H 1 3.842 . 0.005 1 . . . . 19 GLN HA . 11050 1
131 . 1 1 19 19 GLN HB2 H 1 2.194 . 0.005 2 . . . . 19 GLN HB2 . 11050 1
132 . 1 1 19 19 GLN HB3 H 1 2.092 . 0.005 2 . . . . 19 GLN HB3 . 11050 1
133 . 1 1 19 19 GLN HE21 H 1 7.163 . 0.005 2 . . . . 19 GLN HE21 . 11050 1
134 . 1 1 19 19 GLN HE22 H 1 6.611 . 0.005 2 . . . . 19 GLN HE22 . 11050 1
135 . 1 1 19 19 GLN HG2 H 1 2.261 . 0.005 2 . . . . 19 GLN HG2 . 11050 1
136 . 1 1 19 19 GLN HG3 H 1 2.425 . 0.005 2 . . . . 19 GLN HG3 . 11050 1
137 . 1 1 19 19 GLN N N 15 121.013 . 0.020 1 . . . . 19 GLN N . 11050 1
138 . 1 1 19 19 GLN NE2 N 15 112.333 . 0.020 1 . . . . 19 GLN NE2 . 11050 1
139 . 1 1 20 20 LYS H H 1 7.664 . 0.005 1 . . . . 20 LYS HN . 11050 1
140 . 1 1 20 20 LYS HA H 1 4.003 . 0.005 1 . . . . 20 LYS HA . 11050 1
141 . 1 1 20 20 LYS HB2 H 1 1.900 . 0.005 2 . . . . 20 LYS HB2 . 11050 1
142 . 1 1 20 20 LYS HB3 H 1 1.905 . 0.005 2 . . . . 20 LYS HB3 . 11050 1
143 . 1 1 20 20 LYS HD2 H 1 1.624 . 0.005 2 . . . . 20 LYS HD2 . 11050 1
144 . 1 1 20 20 LYS HD3 H 1 1.625 . 0.005 2 . . . . 20 LYS HD3 . 11050 1
145 . 1 1 20 20 LYS HE2 H 1 2.903 . 0.005 2 . . . . 20 LYS HE* . 11050 1
146 . 1 1 20 20 LYS HE3 H 1 2.903 . 0.005 2 . . . . 20 LYS HE* . 11050 1
147 . 1 1 20 20 LYS HG2 H 1 1.426 . 0.005 2 . . . . 20 LYS HG2 . 11050 1
148 . 1 1 20 20 LYS HG3 H 1 1.427 . 0.005 2 . . . . 20 LYS HG3 . 11050 1
149 . 1 1 20 20 LYS N N 15 119.657 . 0.020 1 . . . . 20 LYS N . 11050 1
150 . 1 1 21 21 LYS H H 1 7.712 . 0.005 1 . . . . 21 LYS HN . 11050 1
151 . 1 1 21 21 LYS HA H 1 4.135 . 0.005 1 . . . . 21 LYS HA . 11050 1
152 . 1 1 21 21 LYS HB2 H 1 1.814 . 0.005 2 . . . . 21 LYS HB2 . 11050 1
153 . 1 1 21 21 LYS HB3 H 1 1.911 . 0.005 2 . . . . 21 LYS HB3 . 11050 1
154 . 1 1 21 21 LYS HD2 H 1 1.577 . 0.005 2 . . . . 21 LYS HD2 . 11050 1
155 . 1 1 21 21 LYS HD3 H 1 1.578 . 0.005 2 . . . . 21 LYS HD3 . 11050 1
156 . 1 1 21 21 LYS HE2 H 1 2.935 . 0.005 2 . . . . 21 LYS HE* . 11050 1
157 . 1 1 21 21 LYS HE3 H 1 2.935 . 0.005 2 . . . . 21 LYS HE* . 11050 1
158 . 1 1 21 21 LYS HG2 H 1 1.484 . 0.005 2 . . . . 21 LYS HG2 . 11050 1
159 . 1 1 21 21 LYS HG3 H 1 1.485 . 0.005 2 . . . . 21 LYS HG3 . 11050 1
160 . 1 1 21 21 LYS N N 15 120.661 . 0.020 1 . . . . 21 LYS N . 11050 1
161 . 1 1 22 22 LEU H H 1 8.192 . 0.005 1 . . . . 22 LEU HN . 11050 1
162 . 1 1 22 22 LEU HA H 1 4.182 . 0.005 1 . . . . 22 LEU HA . 11050 1
163 . 1 1 22 22 LEU HB2 H 1 1.792 . 0.005 2 . . . . 22 LEU HB2 . 11050 1
164 . 1 1 22 22 LEU HB3 H 1 1.793 . 0.005 2 . . . . 22 LEU HB3 . 11050 1
165 . 1 1 22 22 LEU HD11 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1
166 . 1 1 22 22 LEU HD12 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1
167 . 1 1 22 22 LEU HD13 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1
168 . 1 1 22 22 LEU HD21 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1
169 . 1 1 22 22 LEU HD22 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1
170 . 1 1 22 22 LEU HD23 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1
171 . 1 1 22 22 LEU HG H 1 1.556 . 0.005 1 . . . . 22 LEU HG . 11050 1
172 . 1 1 22 22 LEU N N 15 120.581 . 0.020 1 . . . . 22 LEU N . 11050 1
173 . 1 1 23 23 THR H H 1 7.990 . 0.005 1 . . . . 23 THR HN . 11050 1
174 . 1 1 23 23 THR HA H 1 4.045 . 0.005 1 . . . . 23 THR HA . 11050 1
175 . 1 1 23 23 THR HB H 1 4.195 . 0.005 1 . . . . 23 THR HB . 11050 1
176 . 1 1 23 23 THR HG21 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1
177 . 1 1 23 23 THR HG22 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1
178 . 1 1 23 23 THR HG23 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1
179 . 1 1 23 23 THR N N 15 115.621 . 0.020 1 . . . . 23 THR N . 11050 1
180 . 1 1 24 24 ARG H H 1 7.799 . 0.005 1 . . . . 24 ARG HN . 11050 1
181 . 1 1 24 24 ARG HA H 1 4.078 . 0.005 1 . . . . 24 ARG HA . 11050 1
182 . 1 1 24 24 ARG HB2 H 1 1.906 . 0.005 2 . . . . 24 ARG HB2 . 11050 1
183 . 1 1 24 24 ARG HB3 H 1 1.907 . 0.005 2 . . . . 24 ARG HB3 . 11050 1
184 . 1 1 24 24 ARG HD2 H 1 3.168 . 0.005 2 . . . . 24 ARG HD2 . 11050 1
185 . 1 1 24 24 ARG HD3 H 1 3.169 . 0.005 2 . . . . 24 ARG HD3 . 11050 1
186 . 1 1 24 24 ARG HE H 1 7.085 . 0.005 1 . . . . 24 ARG HE . 11050 1
187 . 1 1 24 24 ARG HG2 H 1 1.608 . 0.005 2 . . . . 24 ARG HG2 . 11050 1
188 . 1 1 24 24 ARG HG3 H 1 1.716 . 0.005 2 . . . . 24 ARG HG3 . 11050 1
189 . 1 1 24 24 ARG N N 15 123.192 . 0.020 1 . . . . 24 ARG N . 11050 1
190 . 1 1 24 24 ARG NE N 15 109.031 . 0.020 1 . . . . 24 ARG NE . 11050 1
191 . 1 1 25 25 ALA H H 1 8.080 . 0.005 1 . . . . 25 ALA HN . 11050 1
192 . 1 1 25 25 ALA HA H 1 4.023 . 0.005 1 . . . . 25 ALA HA . 11050 1
193 . 1 1 25 25 ALA HB1 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1
194 . 1 1 25 25 ALA HB2 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1
195 . 1 1 25 25 ALA HB3 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1
196 . 1 1 25 25 ALA N N 15 123.717 . 0.020 1 . . . . 25 ALA N . 11050 1
197 . 1 1 26 26 GLN H H 1 8.317 . 0.005 1 . . . . 26 GLN HN . 11050 1
198 . 1 1 26 26 GLN HA H 1 3.841 . 0.005 1 . . . . 26 GLN HA . 11050 1
199 . 1 1 26 26 GLN HB2 H 1 2.086 . 0.005 2 . . . . 26 GLN HB2 . 11050 1
200 . 1 1 26 26 GLN HB3 H 1 2.217 . 0.005 2 . . . . 26 GLN HB3 . 11050 1
201 . 1 1 26 26 GLN HE21 H 1 6.876 . 0.005 2 . . . . 26 GLN HE21 . 11050 1
202 . 1 1 26 26 GLN HE22 H 1 6.666 . 0.005 2 . . . . 26 GLN HE22 . 11050 1
203 . 1 1 26 26 GLN HG2 H 1 2.217 . 0.005 2 . . . . 26 GLN HG2 . 11050 1
204 . 1 1 26 26 GLN HG3 H 1 2.324 . 0.005 2 . . . . 26 GLN HG3 . 11050 1
205 . 1 1 26 26 GLN N N 15 118.677 . 0.020 1 . . . . 26 GLN N . 11050 1
206 . 1 1 26 26 GLN NE2 N 15 111.262 . 0.020 1 . . . . 26 GLN NE2 . 11050 1
207 . 1 1 27 27 GLU H H 1 7.913 . 0.005 1 . . . . 27 GLU HN . 11050 1
208 . 1 1 27 27 GLU HA H 1 4.004 . 0.005 1 . . . . 27 GLU HA . 11050 1
209 . 1 1 27 27 GLU HB2 H 1 2.079 . 0.005 2 . . . . 27 GLU HB2 . 11050 1
210 . 1 1 27 27 GLU HB3 H 1 2.153 . 0.005 2 . . . . 27 GLU HB3 . 11050 1
211 . 1 1 27 27 GLU HG2 H 1 2.455 . 0.005 2 . . . . 27 GLU HG2 . 11050 1
212 . 1 1 27 27 GLU HG3 H 1 2.576 . 0.005 2 . . . . 27 GLU HG3 . 11050 1
213 . 1 1 27 27 GLU N N 15 118.496 . 0.020 1 . . . . 27 GLU N . 11050 1
214 . 1 1 28 28 LYS H H 1 7.857 . 0.005 1 . . . . 28 LYS HN . 11050 1
215 . 1 1 28 28 LYS HA H 1 4.068 . 0.005 1 . . . . 28 LYS HA . 11050 1
216 . 1 1 28 28 LYS HB2 H 1 1.839 . 0.005 2 . . . . 28 LYS HB2 . 11050 1
217 . 1 1 28 28 LYS HB3 H 1 1.895 . 0.005 2 . . . . 28 LYS HB3 . 11050 1
218 . 1 1 28 28 LYS HD2 H 1 1.642 . 0.005 2 . . . . 28 LYS HD2 . 11050 1
219 . 1 1 28 28 LYS HD3 H 1 1.643 . 0.005 2 . . . . 28 LYS HD3 . 11050 1
220 . 1 1 28 28 LYS HE2 H 1 2.896 . 0.005 2 . . . . 28 LYS HE* . 11050 1
221 . 1 1 28 28 LYS HE3 H 1 2.896 . 0.005 2 . . . . 28 LYS HE* . 11050 1
222 . 1 1 28 28 LYS HG2 H 1 1.433 . 0.005 2 . . . . 28 LYS HG2 . 11050 1
223 . 1 1 28 28 LYS HG3 H 1 1.434 . 0.005 2 . . . . 28 LYS HG3 . 11050 1
224 . 1 1 28 28 LYS N N 15 120.774 . 0.020 1 . . . . 28 LYS N . 11050 1
225 . 1 1 29 29 VAL H H 1 8.035 . 0.005 1 . . . . 29 VAL HN . 11050 1
226 . 1 1 29 29 VAL HA H 1 3.597 . 0.005 1 . . . . 29 VAL HA . 11050 1
227 . 1 1 29 29 VAL HB H 1 2.138 . 0.005 1 . . . . 29 VAL HB . 11050 1
228 . 1 1 29 29 VAL HG11 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1
229 . 1 1 29 29 VAL HG12 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1
230 . 1 1 29 29 VAL HG13 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1
231 . 1 1 29 29 VAL HG21 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1
232 . 1 1 29 29 VAL HG22 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1
233 . 1 1 29 29 VAL HG23 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1
234 . 1 1 29 29 VAL N N 15 120.353 . 0.020 1 . . . . 29 VAL N . 11050 1
235 . 1 1 30 30 LEU H H 1 8.105 . 0.005 1 . . . . 30 LEU HN . 11050 1
236 . 1 1 30 30 LEU HA H 1 4.011 . 0.005 1 . . . . 30 LEU HA . 11050 1
237 . 1 1 30 30 LEU HB2 H 1 1.794 . 0.005 2 . . . . 30 LEU HB2 . 11050 1
238 . 1 1 30 30 LEU HB3 H 1 1.795 . 0.005 2 . . . . 30 LEU HB3 . 11050 1
239 . 1 1 30 30 LEU HD11 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1
240 . 1 1 30 30 LEU HD12 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1
241 . 1 1 30 30 LEU HD13 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1
242 . 1 1 30 30 LEU HD21 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1
243 . 1 1 30 30 LEU HD22 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1
244 . 1 1 30 30 LEU HD23 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1
245 . 1 1 30 30 LEU HG H 1 1.522 . 0.005 1 . . . . 30 LEU HG . 11050 1
246 . 1 1 30 30 LEU N N 15 120.674 . 0.020 1 . . . . 30 LEU N . 11050 1
247 . 1 1 31 31 GLN H H 1 7.741 . 0.005 1 . . . . 31 GLN HN . 11050 1
248 . 1 1 31 31 GLN HA H 1 4.007 . 0.005 1 . . . . 31 GLN HA . 11050 1
249 . 1 1 31 31 GLN HB2 H 1 2.089 . 0.005 2 . . . . 31 GLN HB2 . 11050 1
250 . 1 1 31 31 GLN HB3 H 1 2.090 . 0.005 2 . . . . 31 GLN HB3 . 11050 1
251 . 1 1 31 31 GLN HE21 H 1 7.381 . 0.005 2 . . . . 31 GLN HE21 . 11050 1
252 . 1 1 31 31 GLN HE22 H 1 6.764 . 0.005 2 . . . . 31 GLN HE22 . 11050 1
253 . 1 1 31 31 GLN HG2 H 1 2.358 . 0.005 2 . . . . 31 GLN HG2 . 11050 1
254 . 1 1 31 31 GLN HG3 H 1 2.472 . 0.005 2 . . . . 31 GLN HG3 . 11050 1
255 . 1 1 31 31 GLN N N 15 117.642 . 0.020 1 . . . . 31 GLN N . 11050 1
256 . 1 1 31 31 GLN NE2 N 15 113.425 . 0.020 1 . . . . 31 GLN NE2 . 11050 1
257 . 1 1 32 32 LYS H H 1 7.581 . 0.005 1 . . . . 32 LYS HN . 11050 1
258 . 1 1 32 32 LYS HA H 1 4.176 . 0.005 1 . . . . 32 LYS HA . 11050 1
259 . 1 1 32 32 LYS HB2 H 1 1.863 . 0.005 2 . . . . 32 LYS HB2 . 11050 1
260 . 1 1 32 32 LYS HB3 H 1 1.864 . 0.005 2 . . . . 32 LYS HB3 . 11050 1
261 . 1 1 32 32 LYS HD2 H 1 1.641 . 0.005 2 . . . . 32 LYS HD2 . 11050 1
262 . 1 1 32 32 LYS HD3 H 1 1.642 . 0.005 2 . . . . 32 LYS HD3 . 11050 1
263 . 1 1 32 32 LYS HE2 H 1 2.895 . 0.005 2 . . . . 32 LYS HE* . 11050 1
264 . 1 1 32 32 LYS HE3 H 1 2.895 . 0.005 2 . . . . 32 LYS HE* . 11050 1
265 . 1 1 32 32 LYS HG2 H 1 1.407 . 0.005 2 . . . . 32 LYS HG2 . 11050 1
266 . 1 1 32 32 LYS HG3 H 1 1.408 . 0.005 2 . . . . 32 LYS HG3 . 11050 1
267 . 1 1 32 32 LYS N N 15 119.328 . 0.020 1 . . . . 32 LYS N . 11050 1
268 . 1 1 33 33 LEU H H 1 7.780 . 0.005 1 . . . . 33 LEU HN . 11050 1
269 . 1 1 33 33 LEU HA H 1 4.112 . 0.005 1 . . . . 33 LEU HA . 11050 1
270 . 1 1 33 33 LEU HB2 H 1 1.541 . 0.005 2 . . . . 33 LEU HB2 . 11050 1
271 . 1 1 33 33 LEU HB3 H 1 1.560 . 0.005 2 . . . . 33 LEU HB3 . 11050 1
272 . 1 1 33 33 LEU HD11 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1
273 . 1 1 33 33 LEU HD12 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1
274 . 1 1 33 33 LEU HD13 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1
275 . 1 1 33 33 LEU HD21 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1
276 . 1 1 33 33 LEU HD22 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1
277 . 1 1 33 33 LEU HD23 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1
278 . 1 1 33 33 LEU HG H 1 1.264 . 0.005 1 . . . . 33 LEU HG . 11050 1
279 . 1 1 33 33 LEU N N 15 119.522 . 0.020 1 . . . . 33 LEU N . 11050 1
280 . 1 1 34 34 TYR H H 1 7.600 . 0.005 1 . . . . 34 TYR HN . 11050 1
281 . 1 1 34 34 TYR HA H 1 4.581 . 0.005 1 . . . . 34 TYR HA . 11050 1
282 . 1 1 34 34 TYR HB2 H 1 2.881 . 0.005 2 . . . . 34 TYR HB2 . 11050 1
283 . 1 1 34 34 TYR HB3 H 1 3.068 . 0.005 2 . . . . 34 TYR HB3 . 11050 1
284 . 1 1 34 34 TYR HD1 H 1 7.048 . 0.005 3 . . . . 34 TYR HD* . 11050 1
285 . 1 1 34 34 TYR HD2 H 1 7.048 . 0.005 3 . . . . 34 TYR HD* . 11050 1
286 . 1 1 34 34 TYR HE1 H 1 6.705 . 0.005 3 . . . . 34 TYR HE* . 11050 1
287 . 1 1 34 34 TYR HE2 H 1 6.705 . 0.005 3 . . . . 34 TYR HE* . 11050 1
288 . 1 1 34 34 TYR N N 15 119.400 . 0.020 1 . . . . 34 TYR N . 11050 1
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