data_15140
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15140
_Entry.Title
;
Proton chemical shifts of mytilin
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2007-02-22
_Entry.Accession_date 2007-02-22
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version .
_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 Philippe Roch . . . 15140
2 Yinshan Yang . . . 15140
3 Andre Aumelas . . . 15140
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 15140
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 226 15140
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 . . 2008-07-02 2007-02-22 update BMRB 'complete entry citation' 15140
1 . . 2007-10-24 2007-02-22 original author 'original release' 15140
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2EEM 'BMRB Entry Tracking System' 15140
stop_
save_
###############
# Citations #
###############
save_Citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode Citation_1
_Citation.Entry_ID 15140
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 17628674
_Citation.Full_citation .
_Citation.Title 'NMR structure of mussel mytilin, and antiviral-antibacterial activities of derived synthetic peptides.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Dev. Comp. Immunol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 32
_Citation.Journal_issue 3
_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 227
_Citation.Page_last 238
_Citation.Year 2007
_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 Philippe Roch . . Dr. 15140 1
2 Yinshan Yang . . Dr. 15140 1
3 Mylene Toubianaa . . Dr. 15140 1
4 Andre Aumelas . . Dr. 15140 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'antimicrobial peptide' 15140 1
antiviral 15140 1
'Disulfide bond' 15140 1
mussel 15140 1
mytilin 15140 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 15140
_Assembly.ID 1
_Assembly.Name mytilin
_Assembly.BMRB_code .
_Assembly.Number_of_components 20
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'Mytilin structure' 1 $mytilin A . yes native no no . . . 15140 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulphide 1 . 1 'Mytilin structure' 1 CYS 2 2 SG . 1 'Mytilin structure' 1 CYS 27 27 SG . 'Mytilin structure' 2 cys SG . 'Mytilin structure' 27 cys SG 15140 1
2 disulphide 1 . 1 'Mytilin structure' 1 CYS 6 6 SG . 1 'Mytilin structure' 1 CYS 29 29 SG . 'Mytilin structure' 6 cys SG . 'Mytilin structure' 29 cys SG 15140 1
3 disulphide 1 . 1 'Mytilin structure' 1 CYS 10 10 SG . 1 'Mytilin structure' 1 CYS 31 31 SG . 'Mytilin structure' 10 cys SG . 'Mytilin structure' 31 cys SG 15140 1
4 disulphide 1 . 1 'Mytilin structure' 1 CYS 15 15 SG . 1 'Mytilin structure' 1 CYS 34 34 SG . 'Mytilin structure' 15 cys SG . 'Mytilin structure' 34 cys SG 15140 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 2EEM . . 'solution NMR' . 'list of chemical shifts' 'Coordinates have been deposit at the PDB' 15140 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_mytilin
_Entity.Sf_category entity
_Entity.Sf_framecode mytilin
_Entity.Entry_ID 15140
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name mytilin
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
SCASRCKGHCRARRCGYYVS
VLYRGRCYCKCLRC
;
_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 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-26
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 PDB 2EEM . "Solution Structure Of The Synthetic Mytilin" . . . . . 100.00 34 100.00 100.00 4.54e-12 . . . . 15140 1
2 no GB AAD45013 . "mytilin B antimicrobial peptide precursor [Mytilus galloprovincialis]" . . . . . 100.00 103 100.00 100.00 3.50e-14 . . . . 15140 1
3 no GB AAD52661 . "mytilin B precursor [Mytilus galloprovincialis]" . . . . . 100.00 103 100.00 100.00 3.50e-14 . . . . 15140 1
4 no GB AEE60903 . "mytilin [Mytilus chilensis]" . . . . . 100.00 100 100.00 100.00 3.30e-14 . . . . 15140 1
5 no SP P81613 . "RecName: Full=Mytilin-B" . . . . . 100.00 34 100.00 100.00 4.54e-12 . . . . 15140 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
Antiviral 15140 1
Antmicrobial 15140 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 . SER . 15140 1
2 . CYS . 15140 1
3 . ALA . 15140 1
4 . SER . 15140 1
5 . ARG . 15140 1
6 . CYS . 15140 1
7 . LYS . 15140 1
8 . GLY . 15140 1
9 . HIS . 15140 1
10 . CYS . 15140 1
11 . ARG . 15140 1
12 . ALA . 15140 1
13 . ARG . 15140 1
14 . ARG . 15140 1
15 . CYS . 15140 1
16 . GLY . 15140 1
17 . TYR . 15140 1
18 . TYR . 15140 1
19 . VAL . 15140 1
20 . SER . 15140 1
21 . VAL . 15140 1
22 . LEU . 15140 1
23 . TYR . 15140 1
24 . ARG . 15140 1
25 . GLY . 15140 1
26 . ARG . 15140 1
27 . CYS . 15140 1
28 . TYR . 15140 1
29 . CYS . 15140 1
30 . LYS . 15140 1
31 . CYS . 15140 1
32 . LEU . 15140 1
33 . ARG . 15140 1
34 . CYS . 15140 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
. SER 1 1 15140 1
. CYS 2 2 15140 1
. ALA 3 3 15140 1
. SER 4 4 15140 1
. ARG 5 5 15140 1
. CYS 6 6 15140 1
. LYS 7 7 15140 1
. GLY 8 8 15140 1
. HIS 9 9 15140 1
. CYS 10 10 15140 1
. ARG 11 11 15140 1
. ALA 12 12 15140 1
. ARG 13 13 15140 1
. ARG 14 14 15140 1
. CYS 15 15 15140 1
. GLY 16 16 15140 1
. TYR 17 17 15140 1
. TYR 18 18 15140 1
. VAL 19 19 15140 1
. SER 20 20 15140 1
. VAL 21 21 15140 1
. LEU 22 22 15140 1
. TYR 23 23 15140 1
. ARG 24 24 15140 1
. GLY 25 25 15140 1
. ARG 26 26 15140 1
. CYS 27 27 15140 1
. TYR 28 28 15140 1
. CYS 29 29 15140 1
. LYS 30 30 15140 1
. CYS 31 31 15140 1
. LEU 32 32 15140 1
. ARG 33 33 15140 1
. CYS 34 34 15140 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 15140
_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 $mytilin . 29158 mussel . 'Mytilus galloprovincialis' 'Mediterranean mussel' . . Eukaryota Metazoa Mytilus galloprovincialis . . . . . . . . . . . . . . . . . . . . . 15140 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 15140
_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 $mytilin . 'chemical synthesis' Synthetic . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15140 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 15140
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 mytilin 'natural abundance' . . 1 $mytilin . . . 0.8 1.0 mM . . . . 15140 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 15140
_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' . . M 15140 1
pH 3.3 . pH 15140 1
pressure 1 . atm 15140 1
temperature 295 . K 15140 1
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Software.Sf_category software
_Software.Sf_framecode xwinnmr
_Software.Entry_ID 15140
_Software.ID 1
_Software.Name xwinnmr
_Software.Version 3.1
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 15140 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 15140 1
processing 15140 1
stop_
save_
save_GIFA
_Software.Sf_category software
_Software.Sf_framecode GIFA
_Software.Entry_ID 15140
_Software.ID 2
_Software.Name GIFA
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Delsuc . . 15140 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 15140 2
stop_
save_
save_X-PLOR
_Software.Sf_category software
_Software.Sf_framecode X-PLOR
_Software.Entry_ID 15140
_Software.ID 3
_Software.Name X-PLOR
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Brunger . . 15140 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'geometry optimization' 15140 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_nmr_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode nmr_spectrometer_1
_NMR_spectrometer.Entry_ID 15140
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 15140
_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 . 600 Cryoprobe . . 15140 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 15140
_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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr_spectrometer_1 . . . . . . . . . . . . . . . . 15140 1
2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr_spectrometer_1 . . . . . . . . . . . . . . . . 15140 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $nmr_spectrometer_1 . . . . . . . . . . . . . . . . 15140 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 15140
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15140 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 15140
_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 0.01
_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 COSY' . . . 15140 1
2 '2D 1H-1H TOCSY' . . . 15140 1
3 '2D 1H-1H NOESY' . . . 15140 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 SER HA H 1 4.24 0.01 . 1 . . . . 1 SER HA . 15140 1
2 . 1 1 1 1 SER HB2 H 1 4.32 0.01 . 2 . . . . 1 SER HB2 . 15140 1
3 . 1 1 1 1 SER HB3 H 1 4.07 0.01 . 2 . . . . 1 SER HB3 . 15140 1
4 . 1 1 2 2 CYS H H 1 9.39 0.01 . 1 . . . . 2 CYS H . 15140 1
5 . 1 1 2 2 CYS HA H 1 4.47 0.01 . 1 . . . . 2 CYS HA . 15140 1
6 . 1 1 2 2 CYS HB2 H 1 3.23 0.01 . 1 . . . . 2 CYS HB2 . 15140 1
7 . 1 1 2 2 CYS HB3 H 1 2.81 0.01 . 1 . . . . 2 CYS HB3 . 15140 1
8 . 1 1 3 3 ALA H H 1 8.35 0.01 . 1 . . . . 3 ALA H . 15140 1
9 . 1 1 3 3 ALA HA H 1 4.10 0.01 . 1 . . . . 3 ALA HA . 15140 1
10 . 1 1 3 3 ALA HB1 H 1 1.41 0.01 . 1 . . . . 3 ALA HB . 15140 1
11 . 1 1 3 3 ALA HB2 H 1 1.41 0.01 . 1 . . . . 3 ALA HB . 15140 1
12 . 1 1 3 3 ALA HB3 H 1 1.41 0.01 . 1 . . . . 3 ALA HB . 15140 1
13 . 1 1 4 4 SER H H 1 8.27 0.01 . 1 . . . . 4 SER H . 15140 1
14 . 1 1 4 4 SER HA H 1 3.86 0.01 . 1 . . . . 4 SER HA . 15140 1
15 . 1 1 4 4 SER HB2 H 1 3.86 0.01 . 2 . . . . 4 SER HB2 . 15140 1
16 . 1 1 4 4 SER HB3 H 1 3.73 0.01 . 2 . . . . 4 SER HB3 . 15140 1
17 . 1 1 5 5 ARG H H 1 8.28 0.01 . 1 . . . . 5 ARG H . 15140 1
18 . 1 1 5 5 ARG HA H 1 4.02 0.01 . 1 . . . . 5 ARG HA . 15140 1
19 . 1 1 5 5 ARG HB2 H 1 1.86 0.01 . 2 . . . . 5 ARG HB2 . 15140 1
20 . 1 1 5 5 ARG HB3 H 1 1.77 0.01 . 2 . . . . 5 ARG HB3 . 15140 1
21 . 1 1 5 5 ARG HG2 H 1 1.49 0.01 . 1 . . . . 5 ARG HG2 . 15140 1
22 . 1 1 5 5 ARG HG3 H 1 1.49 0.01 . 1 . . . . 5 ARG HG3 . 15140 1
23 . 1 1 5 5 ARG HD2 H 1 3.09 0.01 . 1 . . . . 5 ARG HD2 . 15140 1
24 . 1 1 5 5 ARG HD3 H 1 3.09 0.01 . 1 . . . . 5 ARG HD3 . 15140 1
25 . 1 1 5 5 ARG HE H 1 7.11 0.01 . 1 . . . . 5 ARG HE . 15140 1
26 . 1 1 6 6 CYS H H 1 8.30 0.01 . 1 . . . . 6 CYS H . 15140 1
27 . 1 1 6 6 CYS HA H 1 4.55 0.01 . 1 . . . . 6 CYS HA . 15140 1
28 . 1 1 6 6 CYS HB2 H 1 2.60 0.01 . 1 . . . . 6 CYS HB2 . 15140 1
29 . 1 1 6 6 CYS HB3 H 1 3.13 0.01 . 1 . . . . 6 CYS HB3 . 15140 1
30 . 1 1 7 7 LYS H H 1 8.17 0.01 . 1 . . . . 7 LYS H . 15140 1
31 . 1 1 7 7 LYS HA H 1 2.77 0.01 . 1 . . . . 7 LYS HA . 15140 1
32 . 1 1 7 7 LYS HB2 H 1 1.41 0.01 . 2 . . . . 7 LYS HB2 . 15140 1
33 . 1 1 7 7 LYS HB3 H 1 0.95 0.01 . 2 . . . . 7 LYS HB3 . 15140 1
34 . 1 1 7 7 LYS HG2 H 1 1.06 0.01 . 1 . . . . 7 LYS HG2 . 15140 1
35 . 1 1 7 7 LYS HG3 H 1 1.06 0.01 . 1 . . . . 7 LYS HG3 . 15140 1
36 . 1 1 7 7 LYS HD2 H 1 1.53 0.01 . 1 . . . . 7 LYS HD2 . 15140 1
37 . 1 1 7 7 LYS HD3 H 1 1.53 0.01 . 1 . . . . 7 LYS HD3 . 15140 1
38 . 1 1 7 7 LYS HE2 H 1 2.87 0.01 . 1 . . . . 7 LYS HE2 . 15140 1
39 . 1 1 7 7 LYS HE3 H 1 2.87 0.01 . 1 . . . . 7 LYS HE3 . 15140 1
40 . 1 1 8 8 GLY H H 1 7.59 0.01 . 1 . . . . 8 GLY H . 15140 1
41 . 1 1 8 8 GLY HA2 H 1 3.85 0.01 . 2 . . . . 8 GLY HA2 . 15140 1
42 . 1 1 8 8 GLY HA3 H 1 3.69 0.01 . 2 . . . . 8 GLY HA3 . 15140 1
43 . 1 1 9 9 HIS H H 1 8.26 0.01 . 1 . . . . 9 HIS H . 15140 1
44 . 1 1 9 9 HIS HA H 1 4.33 0.01 . 1 . . . . 9 HIS HA . 15140 1
45 . 1 1 9 9 HIS HB2 H 1 3.42 0.01 . 1 . . . . 9 HIS HB2 . 15140 1
46 . 1 1 9 9 HIS HB3 H 1 3.22 0.01 . 1 . . . . 9 HIS HB3 . 15140 1
47 . 1 1 9 9 HIS HD2 H 1 6.88 0.01 . 1 . . . . 9 HIS HD2 . 15140 1
48 . 1 1 9 9 HIS HE1 H 1 8.34 0.01 . 1 . . . . 9 HIS HE1 . 15140 1
49 . 1 1 10 10 CYS H H 1 8.85 0.01 . 1 . . . . 10 CYS H . 15140 1
50 . 1 1 10 10 CYS HA H 1 4.37 0.01 . 1 . . . . 10 CYS HA . 15140 1
51 . 1 1 10 10 CYS HB2 H 1 2.81 0.01 . 1 . . . . 10 CYS HB2 . 15140 1
52 . 1 1 10 10 CYS HB3 H 1 2.54 0.01 . 1 . . . . 10 CYS HB3 . 15140 1
53 . 1 1 11 11 ARG H H 1 8.42 0.01 . 1 . . . . 11 ARG H . 15140 1
54 . 1 1 11 11 ARG HA H 1 4.17 0.01 . 1 . . . . 11 ARG HA . 15140 1
55 . 1 1 11 11 ARG HB2 H 1 1.88 0.01 . 1 . . . . 11 ARG HB2 . 15140 1
56 . 1 1 11 11 ARG HB3 H 1 1.88 0.01 . 1 . . . . 11 ARG HB3 . 15140 1
57 . 1 1 11 11 ARG HG2 H 1 1.69 0.01 . 2 . . . . 11 ARG HG2 . 15140 1
58 . 1 1 11 11 ARG HG3 H 1 1.59 0.01 . 2 . . . . 11 ARG HG3 . 15140 1
59 . 1 1 11 11 ARG HD2 H 1 3.14 0.01 . 1 . . . . 11 ARG HD2 . 15140 1
60 . 1 1 11 11 ARG HD3 H 1 3.14 0.01 . 1 . . . . 11 ARG HD3 . 15140 1
61 . 1 1 11 11 ARG HE H 1 7.19 0.01 . 1 . . . . 11 ARG HE . 15140 1
62 . 1 1 12 12 ALA H H 1 7.82 0.01 . 1 . . . . 12 ALA H . 15140 1
63 . 1 1 12 12 ALA HA H 1 4.12 0.01 . 1 . . . . 12 ALA HA . 15140 1
64 . 1 1 12 12 ALA HB1 H 1 1.47 0.01 . 1 . . . . 12 ALA HB . 15140 1
65 . 1 1 12 12 ALA HB2 H 1 1.47 0.01 . 1 . . . . 12 ALA HB . 15140 1
66 . 1 1 12 12 ALA HB3 H 1 1.47 0.01 . 1 . . . . 12 ALA HB . 15140 1
67 . 1 1 13 13 ARG H H 1 7.06 0.01 . 1 . . . . 13 ARG H . 15140 1
68 . 1 1 13 13 ARG HA H 1 4.20 0.01 . 1 . . . . 13 ARG HA . 15140 1
69 . 1 1 13 13 ARG HB2 H 1 2.11 0.01 . 2 . . . . 13 ARG HB2 . 15140 1
70 . 1 1 13 13 ARG HB3 H 1 1.69 0.01 . 2 . . . . 13 ARG HB3 . 15140 1
71 . 1 1 13 13 ARG HG2 H 1 1.51 0.01 . 1 . . . . 13 ARG HG2 . 15140 1
72 . 1 1 13 13 ARG HG3 H 1 1.51 0.01 . 1 . . . . 13 ARG HG3 . 15140 1
73 . 1 1 13 13 ARG HD2 H 1 3.00 0.01 . 2 . . . . 13 ARG HD2 . 15140 1
74 . 1 1 13 13 ARG HD3 H 1 2.93 0.01 . 2 . . . . 13 ARG HD3 . 15140 1
75 . 1 1 13 13 ARG HE H 1 7.12 0.01 . 1 . . . . 13 ARG HE . 15140 1
76 . 1 1 14 14 ARG H H 1 7.95 0.01 . 1 . . . . 14 ARG H . 15140 1
77 . 1 1 14 14 ARG HA H 1 3.85 0.01 . 1 . . . . 14 ARG HA . 15140 1
78 . 1 1 14 14 ARG HB2 H 1 2.15 0.01 . 2 . . . . 14 ARG HB2 . 15140 1
79 . 1 1 14 14 ARG HB3 H 1 1.96 0.01 . 2 . . . . 14 ARG HB3 . 15140 1
80 . 1 1 14 14 ARG HG2 H 1 1.51 0.01 . 1 . . . . 14 ARG HG2 . 15140 1
81 . 1 1 14 14 ARG HG3 H 1 1.51 0.01 . 1 . . . . 14 ARG HG3 . 15140 1
82 . 1 1 14 14 ARG HD2 H 1 3.17 0.01 . 1 . . . . 14 ARG HD2 . 15140 1
83 . 1 1 14 14 ARG HD3 H 1 3.17 0.01 . 1 . . . . 14 ARG HD3 . 15140 1
84 . 1 1 14 14 ARG HE H 1 7.14 0.01 . 1 . . . . 14 ARG HE . 15140 1
85 . 1 1 15 15 CYS H H 1 7.88 0.01 . 1 . . . . 15 CYS H . 15140 1
86 . 1 1 15 15 CYS HA H 1 5.08 0.01 . 1 . . . . 15 CYS HA . 15140 1
87 . 1 1 15 15 CYS HB2 H 1 2.96 0.01 . 1 . . . . 15 CYS HB2 . 15140 1
88 . 1 1 15 15 CYS HB3 H 1 3.34 0.01 . 1 . . . . 15 CYS HB3 . 15140 1
89 . 1 1 16 16 GLY H H 1 8.48 0.01 . 1 . . . . 16 GLY H . 15140 1
90 . 1 1 16 16 GLY HA2 H 1 4.01 0.01 . 1 . . . . 16 GLY HA2 . 15140 1
91 . 1 1 16 16 GLY HA3 H 1 3.76 0.01 . 1 . . . . 16 GLY HA3 . 15140 1
92 . 1 1 17 17 TYR H H 1 8.18 0.01 . 1 . . . . 17 TYR H . 15140 1
93 . 1 1 17 17 TYR HA H 1 4.83 0.01 . 1 . . . . 17 TYR HA . 15140 1
94 . 1 1 17 17 TYR HB2 H 1 2.87 0.01 . 2 . . . . 17 TYR HB2 . 15140 1
95 . 1 1 17 17 TYR HB3 H 1 2.62 0.01 . 2 . . . . 17 TYR HB3 . 15140 1
96 . 1 1 17 17 TYR HD1 H 1 7.06 0.01 . 1 . . . . 17 TYR HD1 . 15140 1
97 . 1 1 17 17 TYR HD2 H 1 7.06 0.01 . 1 . . . . 17 TYR HD2 . 15140 1
98 . 1 1 17 17 TYR HE1 H 1 6.71 0.01 . 1 . . . . 17 TYR HE1 . 15140 1
99 . 1 1 17 17 TYR HE2 H 1 6.71 0.01 . 1 . . . . 17 TYR HE2 . 15140 1
100 . 1 1 18 18 TYR H H 1 6.89 0.01 . 1 . . . . 18 TYR H . 15140 1
101 . 1 1 18 18 TYR HA H 1 5.40 0.01 . 1 . . . . 18 TYR HA . 15140 1
102 . 1 1 18 18 TYR HB2 H 1 3.07 0.01 . 2 . . . . 18 TYR HB2 . 15140 1
103 . 1 1 18 18 TYR HB3 H 1 2.76 0.01 . 2 . . . . 18 TYR HB3 . 15140 1
104 . 1 1 18 18 TYR HD1 H 1 6.60 0.01 . 1 . . . . 18 TYR HD1 . 15140 1
105 . 1 1 18 18 TYR HD2 H 1 6.60 0.01 . 1 . . . . 18 TYR HD2 . 15140 1
106 . 1 1 18 18 TYR HE1 H 1 6.63 0.01 . 1 . . . . 18 TYR HE1 . 15140 1
107 . 1 1 18 18 TYR HE2 H 1 6.63 0.01 . 1 . . . . 18 TYR HE2 . 15140 1
108 . 1 1 19 19 VAL H H 1 8.92 0.01 . 1 . . . . 19 VAL H . 15140 1
109 . 1 1 19 19 VAL HA H 1 3.99 0.01 . 1 . . . . 19 VAL HA . 15140 1
110 . 1 1 19 19 VAL HB H 1 1.83 0.01 . 1 . . . . 19 VAL HB . 15140 1
111 . 1 1 19 19 VAL HG11 H 1 0.82 0.01 . 1 . . . . 19 VAL HG1 . 15140 1
112 . 1 1 19 19 VAL HG12 H 1 0.82 0.01 . 1 . . . . 19 VAL HG1 . 15140 1
113 . 1 1 19 19 VAL HG13 H 1 0.82 0.01 . 1 . . . . 19 VAL HG1 . 15140 1
114 . 1 1 19 19 VAL HG21 H 1 0.82 0.01 . 1 . . . . 19 VAL HG2 . 15140 1
115 . 1 1 19 19 VAL HG22 H 1 0.82 0.01 . 1 . . . . 19 VAL HG2 . 15140 1
116 . 1 1 19 19 VAL HG23 H 1 0.82 0.01 . 1 . . . . 19 VAL HG2 . 15140 1
117 . 1 1 20 20 SER H H 1 8.72 0.01 . 1 . . . . 20 SER H . 15140 1
118 . 1 1 20 20 SER HA H 1 5.67 0.01 . 1 . . . . 20 SER HA . 15140 1
119 . 1 1 20 20 SER HB2 H 1 4.11 0.01 . 1 . . . . 20 SER HB2 . 15140 1
120 . 1 1 20 20 SER HB3 H 1 3.68 0.01 . 1 . . . . 20 SER HB3 . 15140 1
121 . 1 1 21 21 VAL H H 1 8.67 0.01 . 1 . . . . 21 VAL H . 15140 1
122 . 1 1 21 21 VAL HA H 1 4.29 0.01 . 1 . . . . 21 VAL HA . 15140 1
123 . 1 1 21 21 VAL HB H 1 2.00 0.01 . 1 . . . . 21 VAL HB . 15140 1
124 . 1 1 21 21 VAL HG11 H 1 0.85 0.01 . 1 . . . . 21 VAL HG1 . 15140 1
125 . 1 1 21 21 VAL HG12 H 1 0.85 0.01 . 1 . . . . 21 VAL HG1 . 15140 1
126 . 1 1 21 21 VAL HG13 H 1 0.85 0.01 . 1 . . . . 21 VAL HG1 . 15140 1
127 . 1 1 21 21 VAL HG21 H 1 0.85 0.01 . 1 . . . . 21 VAL HG2 . 15140 1
128 . 1 1 21 21 VAL HG22 H 1 0.85 0.01 . 1 . . . . 21 VAL HG2 . 15140 1
129 . 1 1 21 21 VAL HG23 H 1 0.85 0.01 . 1 . . . . 21 VAL HG2 . 15140 1
130 . 1 1 22 22 LEU H H 1 8.47 0.01 . 1 . . . . 22 LEU H . 15140 1
131 . 1 1 22 22 LEU HA H 1 5.29 0.01 . 1 . . . . 22 LEU HA . 15140 1
132 . 1 1 22 22 LEU HB2 H 1 1.72 0.01 . 2 . . . . 22 LEU HB2 . 15140 1
133 . 1 1 22 22 LEU HB3 H 1 1.36 0.01 . 2 . . . . 22 LEU HB3 . 15140 1
134 . 1 1 22 22 LEU HG H 1 1.39 0.01 . 1 . . . . 22 LEU HG . 15140 1
135 . 1 1 22 22 LEU HD11 H 1 0.82 0.01 . 2 . . . . 22 LEU HD1 . 15140 1
136 . 1 1 22 22 LEU HD12 H 1 0.82 0.01 . 2 . . . . 22 LEU HD1 . 15140 1
137 . 1 1 22 22 LEU HD13 H 1 0.82 0.01 . 2 . . . . 22 LEU HD1 . 15140 1
138 . 1 1 22 22 LEU HD21 H 1 0.71 0.01 . 2 . . . . 22 LEU HD2 . 15140 1
139 . 1 1 22 22 LEU HD22 H 1 0.71 0.01 . 2 . . . . 22 LEU HD2 . 15140 1
140 . 1 1 22 22 LEU HD23 H 1 0.71 0.01 . 2 . . . . 22 LEU HD2 . 15140 1
141 . 1 1 23 23 TYR H H 1 9.22 0.01 . 1 . . . . 23 TYR H . 15140 1
142 . 1 1 23 23 TYR HA H 1 4.87 0.01 . 1 . . . . 23 TYR HA . 15140 1
143 . 1 1 23 23 TYR HB2 H 1 2.85 0.01 . 1 . . . . 23 TYR HB2 . 15140 1
144 . 1 1 23 23 TYR HB3 H 1 2.85 0.01 . 1 . . . . 23 TYR HB3 . 15140 1
145 . 1 1 23 23 TYR HD1 H 1 7.10 0.01 . 1 . . . . 23 TYR HD1 . 15140 1
146 . 1 1 23 23 TYR HD2 H 1 7.10 0.01 . 1 . . . . 23 TYR HD2 . 15140 1
147 . 1 1 23 23 TYR HE1 H 1 6.76 0.01 . 1 . . . . 23 TYR HE1 . 15140 1
148 . 1 1 23 23 TYR HE2 H 1 6.76 0.01 . 1 . . . . 23 TYR HE2 . 15140 1
149 . 1 1 24 24 ARG H H 1 9.33 0.01 . 1 . . . . 24 ARG H . 15140 1
150 . 1 1 24 24 ARG HA H 1 3.58 0.01 . 1 . . . . 24 ARG HA . 15140 1
151 . 1 1 24 24 ARG HB2 H 1 0.49 0.01 . 1 . . . . 24 ARG HB2 . 15140 1
152 . 1 1 24 24 ARG HB3 H 1 0.97 0.01 . 1 . . . . 24 ARG HB3 . 15140 1
153 . 1 1 24 24 ARG HG2 H 1 1.73 0.01 . 2 . . . . 24 ARG HG2 . 15140 1
154 . 1 1 24 24 ARG HG3 H 1 1.34 0.01 . 2 . . . . 24 ARG HG3 . 15140 1
155 . 1 1 24 24 ARG HD2 H 1 2.86 0.01 . 1 . . . . 24 ARG HD2 . 15140 1
156 . 1 1 24 24 ARG HD3 H 1 2.86 0.01 . 1 . . . . 24 ARG HD3 . 15140 1
157 . 1 1 24 24 ARG HE H 1 6.86 0.01 . 1 . . . . 24 ARG HE . 15140 1
158 . 1 1 25 25 GLY H H 1 8.48 0.01 . 1 . . . . 25 GLY H . 15140 1
159 . 1 1 25 25 GLY HA2 H 1 4.04 0.01 . 2 . . . . 25 GLY HA2 . 15140 1
160 . 1 1 25 25 GLY HA3 H 1 3.46 0.01 . 1 . . . . 25 GLY HA3 . 15140 1
161 . 1 1 26 26 ARG H H 1 7.89 0.01 . 1 . . . . 26 ARG H . 15140 1
162 . 1 1 26 26 ARG HA H 1 4.45 0.01 . 1 . . . . 26 ARG HA . 15140 1
163 . 1 1 26 26 ARG HB2 H 1 1.77 0.01 . 2 . . . . 26 ARG HB2 . 15140 1
164 . 1 1 26 26 ARG HB3 H 1 1.64 0.01 . 2 . . . . 26 ARG HB3 . 15140 1
165 . 1 1 26 26 ARG HG2 H 1 1.50 0.01 . 2 . . . . 26 ARG HG2 . 15140 1
166 . 1 1 26 26 ARG HG3 H 1 1.21 0.01 . 2 . . . . 26 ARG HG3 . 15140 1
167 . 1 1 26 26 ARG HD2 H 1 3.07 0.01 . 1 . . . . 26 ARG HD2 . 15140 1
168 . 1 1 26 26 ARG HD3 H 1 3.07 0.01 . 1 . . . . 26 ARG HD3 . 15140 1
169 . 1 1 26 26 ARG HE H 1 6.97 0.01 . 1 . . . . 26 ARG HE . 15140 1
170 . 1 1 27 27 CYS H H 1 8.58 0.01 . 1 . . . . 27 CYS H . 15140 1
171 . 1 1 27 27 CYS HA H 1 5.10 0.01 . 1 . . . . 27 CYS HA . 15140 1
172 . 1 1 27 27 CYS HB2 H 1 2.86 0.01 . 1 . . . . 27 CYS HB2 . 15140 1
173 . 1 1 27 27 CYS HB3 H 1 2.74 0.01 . 1 . . . . 27 CYS HB3 . 15140 1
174 . 1 1 28 28 TYR H H 1 9.61 0.01 . 1 . . . . 28 TYR H . 15140 1
175 . 1 1 28 28 TYR HA H 1 4.57 0.01 . 1 . . . . 28 TYR HA . 15140 1
176 . 1 1 28 28 TYR HB2 H 1 2.99 0.01 . 2 . . . . 28 TYR HB2 . 15140 1
177 . 1 1 28 28 TYR HB3 H 1 2.94 0.01 . 2 . . . . 28 TYR HB3 . 15140 1
178 . 1 1 28 28 TYR HD1 H 1 7.18 0.01 . 1 . . . . 28 TYR HD1 . 15140 1
179 . 1 1 28 28 TYR HD2 H 1 7.18 0.01 . 1 . . . . 28 TYR HD2 . 15140 1
180 . 1 1 28 28 TYR HE1 H 1 6.91 0.01 . 1 . . . . 28 TYR HE1 . 15140 1
181 . 1 1 28 28 TYR HE2 H 1 6.91 0.01 . 1 . . . . 28 TYR HE2 . 15140 1
182 . 1 1 29 29 CYS H H 1 8.68 0.01 . 1 . . . . 29 CYS H . 15140 1
183 . 1 1 29 29 CYS HA H 1 5.30 0.01 . 1 . . . . 29 CYS HA . 15140 1
184 . 1 1 29 29 CYS HB2 H 1 2.52 0.01 . 1 . . . . 29 CYS HB2 . 15140 1
185 . 1 1 29 29 CYS HB3 H 1 2.72 0.01 . 1 . . . . 29 CYS HB3 . 15140 1
186 . 1 1 30 30 LYS H H 1 9.05 0.01 . 1 . . . . 30 LYS H . 15140 1
187 . 1 1 30 30 LYS HA H 1 4.68 0.01 . 1 . . . . 30 LYS HA . 15140 1
188 . 1 1 30 30 LYS HB2 H 1 1.78 0.01 . 2 . . . . 30 LYS HB2 . 15140 1
189 . 1 1 30 30 LYS HB3 H 1 1.66 0.01 . 2 . . . . 30 LYS HB3 . 15140 1
190 . 1 1 30 30 LYS HG2 H 1 1.33 0.01 . 2 . . . . 30 LYS HG2 . 15140 1
191 . 1 1 30 30 LYS HG3 H 1 1.30 0.01 . 2 . . . . 30 LYS HG3 . 15140 1
192 . 1 1 30 30 LYS HD2 H 1 1.62 0.01 . 1 . . . . 30 LYS HD2 . 15140 1
193 . 1 1 30 30 LYS HD3 H 1 1.62 0.01 . 1 . . . . 30 LYS HD3 . 15140 1
194 . 1 1 30 30 LYS HE2 H 1 2.86 0.01 . 1 . . . . 30 LYS HE2 . 15140 1
195 . 1 1 30 30 LYS HE3 H 1 2.86 0.01 . 1 . . . . 30 LYS HE3 . 15140 1
196 . 1 1 30 30 LYS HZ1 H 1 7.54 0.01 . 1 . . . . 30 LYS HZ . 15140 1
197 . 1 1 30 30 LYS HZ2 H 1 7.54 0.01 . 1 . . . . 30 LYS HZ . 15140 1
198 . 1 1 30 30 LYS HZ3 H 1 7.54 0.01 . 1 . . . . 30 LYS HZ . 15140 1
199 . 1 1 31 31 CYS H H 1 8.85 0.01 . 1 . . . . 31 CYS H . 15140 1
200 . 1 1 31 31 CYS HA H 1 4.37 0.01 . 1 . . . . 31 CYS HA . 15140 1
201 . 1 1 31 31 CYS HB2 H 1 3.16 0.01 . 2 . . . . 31 CYS HB2 . 15140 1
202 . 1 1 31 31 CYS HB3 H 1 2.66 0.01 . 2 . . . . 31 CYS HB3 . 15140 1
203 . 1 1 32 32 LEU H H 1 8.39 0.01 . 1 . . . . 32 LEU H . 15140 1
204 . 1 1 32 32 LEU HA H 1 4.68 0.01 . 1 . . . . 32 LEU HA . 15140 1
205 . 1 1 32 32 LEU HB2 H 1 1.57 0.01 . 2 . . . . 32 LEU HB2 . 15140 1
206 . 1 1 32 32 LEU HB3 H 1 1.26 0.01 . 2 . . . . 32 LEU HB3 . 15140 1
207 . 1 1 32 32 LEU HG H 1 1.40 0.01 . 1 . . . . 32 LEU HG . 15140 1
208 . 1 1 32 32 LEU HD11 H 1 0.84 0.01 . 2 . . . . 32 LEU HD1 . 15140 1
209 . 1 1 32 32 LEU HD12 H 1 0.84 0.01 . 2 . . . . 32 LEU HD1 . 15140 1
210 . 1 1 32 32 LEU HD13 H 1 0.84 0.01 . 2 . . . . 32 LEU HD1 . 15140 1
211 . 1 1 32 32 LEU HD21 H 1 0.76 0.01 . 2 . . . . 32 LEU HD2 . 15140 1
212 . 1 1 32 32 LEU HD22 H 1 0.76 0.01 . 2 . . . . 32 LEU HD2 . 15140 1
213 . 1 1 32 32 LEU HD23 H 1 0.76 0.01 . 2 . . . . 32 LEU HD2 . 15140 1
214 . 1 1 33 33 ARG H H 1 8.99 0.01 . 1 . . . . 33 ARG H . 15140 1
215 . 1 1 33 33 ARG HA H 1 3.92 0.01 . 1 . . . . 33 ARG HA . 15140 1
216 . 1 1 33 33 ARG HB2 H 1 1.94 0.01 . 2 . . . . 33 ARG HB2 . 15140 1
217 . 1 1 33 33 ARG HB3 H 1 1.84 0.01 . 1 . . . . 33 ARG HB3 . 15140 1
218 . 1 1 33 33 ARG HG2 H 1 1.55 0.01 . 2 . . . . 33 ARG HG2 . 15140 1
219 . 1 1 33 33 ARG HG3 H 1 1.52 0.01 . 2 . . . . 33 ARG HG3 . 15140 1
220 . 1 1 33 33 ARG HD2 H 1 3.11 0.01 . 2 . . . . 33 ARG HD2 . 15140 1
221 . 1 1 33 33 ARG HD3 H 1 3.02 0.01 . 2 . . . . 33 ARG HD3 . 15140 1
222 . 1 1 33 33 ARG HE H 1 7.17 0.01 . 1 . . . . 33 ARG HE . 15140 1
223 . 1 1 34 34 CYS H H 1 8.80 0.01 . 1 . . . . 34 CYS H . 15140 1
224 . 1 1 34 34 CYS HA H 1 4.71 0.01 . 1 . . . . 34 CYS HA . 15140 1
225 . 1 1 34 34 CYS HB2 H 1 2.89 0.01 . 1 . . . . 34 CYS HB2 . 15140 1
226 . 1 1 34 34 CYS HB3 H 1 3.17 0.01 . 1 . . . . 34 CYS HB3 . 15140 1
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