data_6387
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6387
_Entry.Title
;
Structural and Functional Study of Anemonia Elastase Inhibitor, a
"Non-classical" Kazal-type Inhibitor from Anemonia sulcata
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2004-11-15
_Entry.Accession_date 2004-11-15
_Entry.Last_release_date 2004-11-15
_Entry.Original_release_date 2004-11-15
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 Hikaru Hemmi . . . . 6387
2 Takashi Kumazaki . . . . 6387
3 Kumiko Yoshizawa-Kumagaye . . . . 6387
4 Yuji Nishiuchi . . . . 6387
5 Takuya Yoshida . . . . 6387
6 Tadayasu Ohkubo . . . . 6387
7 Yuji Kobayashi . . . . 6387
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6387
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 317 6387
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
1 . . 2005-09-08 . original BMRB . 6387
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 6386 'aei monomer' 6387
PDB 1Y1C 'BMRB Entry Tracking System' 6387
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6387
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16008348
_Citation.Full_citation .
_Citation.Title
;
Structural and Functional Study of an Anemonia Elastase Inhibitor, a "Nonclassical" Kazal-Type
Inhibitor from Anemonia sulcata.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 44
_Citation.Journal_issue 28
_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 9626
_Citation.Page_last 9636
_Citation.Year 2005
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Hikaru Hemmi . . . . 6387 1
2 Takashi Kumazaki . . . . 6387 1
3 Kumiko Yoshizawa-Kumagaye . . . . 6387 1
4 Yuji Nishiuchi . . . . 6387 1
5 Takuya Yoshida . . . . 6387 1
6 Tadayasu Ohkubo . . . . 6387 1
7 Yuji Kobayashi . . . . 6387 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_aei-analogue
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_aei-analogue
_Assembly.Entry_ID 6387
_Assembly.ID 1
_Assembly.Name 'aei-analogue monomer'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'all disulfide bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 6387 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'aei-analogue monomer' 1 $aei-analogue . . . native . . . . . 6387 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 6387 1
2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 6387 1
3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 6387 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
aei-analogue abbreviation 6387 1
'aei-analogue monomer' system 6387 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_aei-analogue
_Entity.Sf_category entity
_Entity.Sf_framecode aei-analogue
_Entity.Entry_ID 6387
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'anemonia elastase inhibitor analogue'
_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
;
KPDAPCICTMQYDPVCGSDG
ITYGNACMLLCASARSDTPI
ELVHKGRC
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 48
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_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 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 1Y1C . 'Solution Structure Of Anemonia Elastase Inhibitor Analogue' . . . . . 100.00 48 100.00 100.00 3.55e-20 . . . . 6387 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
aei-analogue abbreviation 6387 1
'anemonia elastase inhibitor analogue' common 6387 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . LYS . 6387 1
2 . PRO . 6387 1
3 . ASP . 6387 1
4 . ALA . 6387 1
5 . PRO . 6387 1
6 . CYS . 6387 1
7 . ILE . 6387 1
8 . CYS . 6387 1
9 . THR . 6387 1
10 . MET . 6387 1
11 . GLN . 6387 1
12 . TYR . 6387 1
13 . ASP . 6387 1
14 . PRO . 6387 1
15 . VAL . 6387 1
16 . CYS . 6387 1
17 . GLY . 6387 1
18 . SER . 6387 1
19 . ASP . 6387 1
20 . GLY . 6387 1
21 . ILE . 6387 1
22 . THR . 6387 1
23 . TYR . 6387 1
24 . GLY . 6387 1
25 . ASN . 6387 1
26 . ALA . 6387 1
27 . CYS . 6387 1
28 . MET . 6387 1
29 . LEU . 6387 1
30 . LEU . 6387 1
31 . CYS . 6387 1
32 . ALA . 6387 1
33 . SER . 6387 1
34 . ALA . 6387 1
35 . ARG . 6387 1
36 . SER . 6387 1
37 . ASP . 6387 1
38 . THR . 6387 1
39 . PRO . 6387 1
40 . ILE . 6387 1
41 . GLU . 6387 1
42 . LEU . 6387 1
43 . VAL . 6387 1
44 . HIS . 6387 1
45 . LYS . 6387 1
46 . GLY . 6387 1
47 . ARG . 6387 1
48 . CYS . 6387 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. LYS 1 1 6387 1
. PRO 2 2 6387 1
. ASP 3 3 6387 1
. ALA 4 4 6387 1
. PRO 5 5 6387 1
. CYS 6 6 6387 1
. ILE 7 7 6387 1
. CYS 8 8 6387 1
. THR 9 9 6387 1
. MET 10 10 6387 1
. GLN 11 11 6387 1
. TYR 12 12 6387 1
. ASP 13 13 6387 1
. PRO 14 14 6387 1
. VAL 15 15 6387 1
. CYS 16 16 6387 1
. GLY 17 17 6387 1
. SER 18 18 6387 1
. ASP 19 19 6387 1
. GLY 20 20 6387 1
. ILE 21 21 6387 1
. THR 22 22 6387 1
. TYR 23 23 6387 1
. GLY 24 24 6387 1
. ASN 25 25 6387 1
. ALA 26 26 6387 1
. CYS 27 27 6387 1
. MET 28 28 6387 1
. LEU 29 29 6387 1
. LEU 30 30 6387 1
. CYS 31 31 6387 1
. ALA 32 32 6387 1
. SER 33 33 6387 1
. ALA 34 34 6387 1
. ARG 35 35 6387 1
. SER 36 36 6387 1
. ASP 37 37 6387 1
. THR 38 38 6387 1
. PRO 39 39 6387 1
. ILE 40 40 6387 1
. GLU 41 41 6387 1
. LEU 42 42 6387 1
. VAL 43 43 6387 1
. HIS 44 44 6387 1
. LYS 45 45 6387 1
. GLY 46 46 6387 1
. ARG 47 47 6387 1
. CYS 48 48 6387 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 6387
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $aei-analogue . 6108 . . 'Anemonia sulcata' 'Anemonia sulcata' . . Eukaryota Fungi Anemonia sulcata . . . . . . . . . . . . . 6387 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 6387
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $aei-analogue . 'chemical synthesis' . . . . . . . . . . . . . . . . 6387 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6387
_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 'anemonia elastase inhibitor analogue' . . . 1 $aei-analogue . . . 3.0 3.5 mM . . . . 6387 1
stop_
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Ex-cond_1
_Sample_condition_list.Entry_ID 6387
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 2.4 0.1 pH 6387 1
temperature 298 1 K 6387 1
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Software.Sf_category software
_Software.Sf_framecode xwinnmr
_Software.Entry_ID 6387
_Software.ID 1
_Software.Type .
_Software.Name xwinnmr
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 6387 1
stop_
save_
save_Sparky
_Software.Sf_category software
_Software.Sf_framecode Sparky
_Software.Entry_ID 6387
_Software.ID 2
_Software.Type .
_Software.Name SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
assignment 6387 2
'peak picking' 6387 2
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 6387
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 6387
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_3
_NMR_spectrometer.Entry_ID 6387
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 6387
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker Avance . 500 . . . 6387 1
2 NMR_spectrometer_2 Bruker DRX . 600 . . . 6387 1
3 NMR_spectrometer_3 Bruker Avance . 800 . . . 6387 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 6387
_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 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6387 1
2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6387 1
3 '1H-1H DQFCOSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6387 1
4 '1H-1H ECOSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6387 1
5 '1H-1H ROESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6387 1
6 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6387 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 6387
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 6387 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 6387
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_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 '1H-1H NOESY' 1 $sample_1 . 6387 1
2 '1H-1H TOCSY' 1 $sample_1 . 6387 1
3 '1H-1H DQFCOSY' 1 $sample_1 . 6387 1
4 '1H-1H ECOSY' 1 $sample_1 . 6387 1
5 '1H-1H ROESY' 1 $sample_1 . 6387 1
6 '1H-15N HSQC' 1 $sample_1 . 6387 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 LYS HA H 1 4.37 . . 1 . . . . . . . . . 6387 1
2 . 1 1 1 1 LYS HB2 H 1 1.95 . . 2 . . . . . . . . . 6387 1
3 . 1 1 1 1 LYS HB3 H 1 2.03 . . 2 . . . . . . . . . 6387 1
4 . 1 1 1 1 LYS HG2 H 1 1.51 . . 2 . . . . . . . . . 6387 1
5 . 1 1 1 1 LYS HG3 H 1 1.60 . . 2 . . . . . . . . . 6387 1
6 . 1 1 1 1 LYS HD2 H 1 1.73 . . 1 . . . . . . . . . 6387 1
7 . 1 1 1 1 LYS HD3 H 1 1.73 . . 1 . . . . . . . . . 6387 1
8 . 1 1 1 1 LYS HE2 H 1 3.03 . . 1 . . . . . . . . . 6387 1
9 . 1 1 1 1 LYS HE3 H 1 3.03 . . 1 . . . . . . . . . 6387 1
10 . 1 1 1 1 LYS HZ1 H 1 7.55 . . 1 . . . . . . . . . 6387 1
11 . 1 1 1 1 LYS HZ2 H 1 7.55 . . 1 . . . . . . . . . 6387 1
12 . 1 1 1 1 LYS HZ3 H 1 7.55 . . 1 . . . . . . . . . 6387 1
13 . 1 1 2 2 PRO HA H 1 4.49 . . 1 . . . . . . . . . 6387 1
14 . 1 1 2 2 PRO HB2 H 1 1.91 . . 2 . . . . . . . . . 6387 1
15 . 1 1 2 2 PRO HB3 H 1 2.34 . . 2 . . . . . . . . . 6387 1
16 . 1 1 2 2 PRO HG2 H 1 2.01 . . 1 . . . . . . . . . 6387 1
17 . 1 1 2 2 PRO HG3 H 1 2.01 . . 1 . . . . . . . . . 6387 1
18 . 1 1 2 2 PRO HD2 H 1 3.62 . . 2 . . . . . . . . . 6387 1
19 . 1 1 2 2 PRO HD3 H 1 3.75 . . 2 . . . . . . . . . 6387 1
20 . 1 1 3 3 ASP H H 1 8.66 . . 1 . . . . . . . . . 6387 1
21 . 1 1 3 3 ASP HA H 1 4.66 . . 1 . . . . . . . . . 6387 1
22 . 1 1 3 3 ASP HB2 H 1 2.81 . . 2 . . . . . . . . . 6387 1
23 . 1 1 3 3 ASP HB3 H 1 2.87 . . 2 . . . . . . . . . 6387 1
24 . 1 1 4 4 ALA H H 1 8.20 . . 1 . . . . . . . . . 6387 1
25 . 1 1 4 4 ALA HA H 1 4.59 . . 1 . . . . . . . . . 6387 1
26 . 1 1 4 4 ALA HB1 H 1 1.35 . . 1 . . . . . . . . . 6387 1
27 . 1 1 4 4 ALA HB2 H 1 1.35 . . 1 . . . . . . . . . 6387 1
28 . 1 1 4 4 ALA HB3 H 1 1.35 . . 1 . . . . . . . . . 6387 1
29 . 1 1 5 5 PRO HA H 1 4.36 . . 1 . . . . . . . . . 6387 1
30 . 1 1 5 5 PRO HB2 H 1 1.82 . . 2 . . . . . . . . . 6387 1
31 . 1 1 5 5 PRO HB3 H 1 2.26 . . 2 . . . . . . . . . 6387 1
32 . 1 1 5 5 PRO HG2 H 1 1.92 . . 2 . . . . . . . . . 6387 1
33 . 1 1 5 5 PRO HG3 H 1 2.00 . . 2 . . . . . . . . . 6387 1
34 . 1 1 5 5 PRO HD2 H 1 3.63 . . 2 . . . . . . . . . 6387 1
35 . 1 1 5 5 PRO HD3 H 1 3.78 . . 2 . . . . . . . . . 6387 1
36 . 1 1 6 6 CYS H H 1 8.66 . . 1 . . . . . . . . . 6387 1
37 . 1 1 6 6 CYS HA H 1 4.60 . . 1 . . . . . . . . . 6387 1
38 . 1 1 6 6 CYS HB2 H 1 2.92 . . 2 . . . . . . . . . 6387 1
39 . 1 1 6 6 CYS HB3 H 1 3.20 . . 2 . . . . . . . . . 6387 1
40 . 1 1 7 7 ILE H H 1 8.54 . . 1 . . . . . . . . . 6387 1
41 . 1 1 7 7 ILE HA H 1 4.30 . . 1 . . . . . . . . . 6387 1
42 . 1 1 7 7 ILE HB H 1 1.87 . . 1 . . . . . . . . . 6387 1
43 . 1 1 7 7 ILE HG12 H 1 1.12 . . 2 . . . . . . . . . 6387 1
44 . 1 1 7 7 ILE HG13 H 1 1.40 . . 2 . . . . . . . . . 6387 1
45 . 1 1 7 7 ILE HG21 H 1 0.85 . . 1 . . . . . . . . . 6387 1
46 . 1 1 7 7 ILE HG22 H 1 0.85 . . 1 . . . . . . . . . 6387 1
47 . 1 1 7 7 ILE HG23 H 1 0.85 . . 1 . . . . . . . . . 6387 1
48 . 1 1 7 7 ILE HD11 H 1 0.81 . . 1 . . . . . . . . . 6387 1
49 . 1 1 7 7 ILE HD12 H 1 0.81 . . 1 . . . . . . . . . 6387 1
50 . 1 1 7 7 ILE HD13 H 1 0.81 . . 1 . . . . . . . . . 6387 1
51 . 1 1 8 8 CYS H H 1 8.21 . . 1 . . . . . . . . . 6387 1
52 . 1 1 8 8 CYS HA H 1 5.24 . . 1 . . . . . . . . . 6387 1
53 . 1 1 8 8 CYS HB2 H 1 2.64 . . 1 . . . . . . . . . 6387 1
54 . 1 1 8 8 CYS HB3 H 1 3.32 . . 1 . . . . . . . . . 6387 1
55 . 1 1 9 9 THR H H 1 8.39 . . 1 . . . . . . . . . 6387 1
56 . 1 1 9 9 THR HA H 1 4.48 . . 1 . . . . . . . . . 6387 1
57 . 1 1 9 9 THR HB H 1 4.48 . . 1 . . . . . . . . . 6387 1
58 . 1 1 9 9 THR HG21 H 1 1.28 . . 1 . . . . . . . . . 6387 1
59 . 1 1 9 9 THR HG22 H 1 1.28 . . 1 . . . . . . . . . 6387 1
60 . 1 1 9 9 THR HG23 H 1 1.28 . . 1 . . . . . . . . . 6387 1
61 . 1 1 10 10 MET H H 1 8.37 . . 1 . . . . . . . . . 6387 1
62 . 1 1 10 10 MET HA H 1 4.55 . . 1 . . . . . . . . . 6387 1
63 . 1 1 10 10 MET HB2 H 1 1.95 . . 1 . . . . . . . . . 6387 1
64 . 1 1 10 10 MET HB3 H 1 2.29 . . 1 . . . . . . . . . 6387 1
65 . 1 1 10 10 MET HG2 H 1 2.56 . . 2 . . . . . . . . . 6387 1
66 . 1 1 10 10 MET HG3 H 1 2.73 . . 2 . . . . . . . . . 6387 1
67 . 1 1 10 10 MET HE1 H 1 2.12 . . 1 . . . . . . . . . 6387 1
68 . 1 1 10 10 MET HE2 H 1 2.12 . . 1 . . . . . . . . . 6387 1
69 . 1 1 10 10 MET HE3 H 1 2.12 . . 1 . . . . . . . . . 6387 1
70 . 1 1 11 11 GLN H H 1 7.79 . . 1 . . . . . . . . . 6387 1
71 . 1 1 11 11 GLN HA H 1 4.12 . . 1 . . . . . . . . . 6387 1
72 . 1 1 11 11 GLN HB2 H 1 2.01 . . 1 . . . . . . . . . 6387 1
73 . 1 1 11 11 GLN HB3 H 1 2.01 . . 1 . . . . . . . . . 6387 1
74 . 1 1 11 11 GLN HG2 H 1 2.32 . . 2 . . . . . . . . . 6387 1
75 . 1 1 11 11 GLN HG3 H 1 2.42 . . 2 . . . . . . . . . 6387 1
76 . 1 1 11 11 GLN HE21 H 1 6.94 . . 2 . . . . . . . . . 6387 1
77 . 1 1 11 11 GLN HE22 H 1 7.58 . . 2 . . . . . . . . . 6387 1
78 . 1 1 12 12 TYR H H 1 8.82 . . 1 . . . . . . . . . 6387 1
79 . 1 1 12 12 TYR HA H 1 4.69 . . 1 . . . . . . . . . 6387 1
80 . 1 1 12 12 TYR HB2 H 1 3.02 . . 2 . . . . . . . . . 6387 1
81 . 1 1 12 12 TYR HB3 H 1 3.06 . . 2 . . . . . . . . . 6387 1
82 . 1 1 12 12 TYR HD1 H 1 7.25 . . 1 . . . . . . . . . 6387 1
83 . 1 1 12 12 TYR HD2 H 1 7.25 . . 1 . . . . . . . . . 6387 1
84 . 1 1 12 12 TYR HE1 H 1 6.82 . . 1 . . . . . . . . . 6387 1
85 . 1 1 12 12 TYR HE2 H 1 6.82 . . 1 . . . . . . . . . 6387 1
86 . 1 1 13 13 ASP H H 1 8.78 . . 1 . . . . . . . . . 6387 1
87 . 1 1 13 13 ASP HA H 1 4.79 . . 1 . . . . . . . . . 6387 1
88 . 1 1 13 13 ASP HB2 H 1 2.67 . . 1 . . . . . . . . . 6387 1
89 . 1 1 13 13 ASP HB3 H 1 2.79 . . 1 . . . . . . . . . 6387 1
90 . 1 1 14 14 PRO HA H 1 4.51 . . 1 . . . . . . . . . 6387 1
91 . 1 1 14 14 PRO HB2 H 1 1.35 . . 2 . . . . . . . . . 6387 1
92 . 1 1 14 14 PRO HB3 H 1 1.79 . . 2 . . . . . . . . . 6387 1
93 . 1 1 14 14 PRO HG2 H 1 1.68 . . 2 . . . . . . . . . 6387 1
94 . 1 1 14 14 PRO HG3 H 1 1.85 . . 2 . . . . . . . . . 6387 1
95 . 1 1 14 14 PRO HD2 H 1 3.39 . . 1 . . . . . . . . . 6387 1
96 . 1 1 14 14 PRO HD3 H 1 3.39 . . 1 . . . . . . . . . 6387 1
97 . 1 1 15 15 VAL H H 1 8.33 . . 1 . . . . . . . . . 6387 1
98 . 1 1 15 15 VAL HA H 1 4.67 . . 1 . . . . . . . . . 6387 1
99 . 1 1 15 15 VAL HB H 1 1.92 . . 1 . . . . . . . . . 6387 1
100 . 1 1 15 15 VAL HG11 H 1 0.64 . . 2 . . . . . . . . . 6387 1
101 . 1 1 15 15 VAL HG12 H 1 0.64 . . 2 . . . . . . . . . 6387 1
102 . 1 1 15 15 VAL HG13 H 1 0.64 . . 2 . . . . . . . . . 6387 1
103 . 1 1 15 15 VAL HG21 H 1 0.95 . . 2 . . . . . . . . . 6387 1
104 . 1 1 15 15 VAL HG22 H 1 0.95 . . 2 . . . . . . . . . 6387 1
105 . 1 1 15 15 VAL HG23 H 1 0.95 . . 2 . . . . . . . . . 6387 1
106 . 1 1 16 16 CYS H H 1 8.37 . . 1 . . . . . . . . . 6387 1
107 . 1 1 16 16 CYS HA H 1 5.14 . . 1 . . . . . . . . . 6387 1
108 . 1 1 16 16 CYS HB2 H 1 1.35 . . 1 . . . . . . . . . 6387 1
109 . 1 1 16 16 CYS HB3 H 1 2.40 . . 1 . . . . . . . . . 6387 1
110 . 1 1 17 17 GLY H H 1 9.14 . . 1 . . . . . . . . . 6387 1
111 . 1 1 17 17 GLY HA2 H 1 4.00 . . 2 . . . . . . . . . 6387 1
112 . 1 1 17 17 GLY HA3 H 1 5.22 . . 2 . . . . . . . . . 6387 1
113 . 1 1 18 18 SER H H 1 9.25 . . 1 . . . . . . . . . 6387 1
114 . 1 1 18 18 SER HA H 1 4.08 . . 1 . . . . . . . . . 6387 1
115 . 1 1 18 18 SER HB2 H 1 3.78 . . 2 . . . . . . . . . 6387 1
116 . 1 1 18 18 SER HB3 H 1 4.24 . . 2 . . . . . . . . . 6387 1
117 . 1 1 19 19 ASP H H 1 8.33 . . 1 . . . . . . . . . 6387 1
118 . 1 1 19 19 ASP HA H 1 4.66 . . 1 . . . . . . . . . 6387 1
119 . 1 1 19 19 ASP HB2 H 1 2.88 . . 2 . . . . . . . . . 6387 1
120 . 1 1 19 19 ASP HB3 H 1 3.22 . . 2 . . . . . . . . . 6387 1
121 . 1 1 20 20 GLY H H 1 8.39 . . 1 . . . . . . . . . 6387 1
122 . 1 1 20 20 GLY HA2 H 1 3.79 . . 2 . . . . . . . . . 6387 1
123 . 1 1 20 20 GLY HA3 H 1 4.10 . . 2 . . . . . . . . . 6387 1
124 . 1 1 21 21 ILE H H 1 7.30 . . 1 . . . . . . . . . 6387 1
125 . 1 1 21 21 ILE HA H 1 3.96 . . 1 . . . . . . . . . 6387 1
126 . 1 1 21 21 ILE HB H 1 1.85 . . 1 . . . . . . . . . 6387 1
127 . 1 1 21 21 ILE HG12 H 1 0.91 . . 2 . . . . . . . . . 6387 1
128 . 1 1 21 21 ILE HG13 H 1 1.21 . . 2 . . . . . . . . . 6387 1
129 . 1 1 21 21 ILE HG21 H 1 0.07 . . 1 . . . . . . . . . 6387 1
130 . 1 1 21 21 ILE HG22 H 1 0.07 . . 1 . . . . . . . . . 6387 1
131 . 1 1 21 21 ILE HG23 H 1 0.07 . . 1 . . . . . . . . . 6387 1
132 . 1 1 21 21 ILE HD11 H 1 0.71 . . 1 . . . . . . . . . 6387 1
133 . 1 1 21 21 ILE HD12 H 1 0.71 . . 1 . . . . . . . . . 6387 1
134 . 1 1 21 21 ILE HD13 H 1 0.71 . . 1 . . . . . . . . . 6387 1
135 . 1 1 22 22 THR H H 1 8.06 . . 1 . . . . . . . . . 6387 1
136 . 1 1 22 22 THR HA H 1 4.85 . . 1 . . . . . . . . . 6387 1
137 . 1 1 22 22 THR HB H 1 4.00 . . 1 . . . . . . . . . 6387 1
138 . 1 1 22 22 THR HG21 H 1 1.14 . . 1 . . . . . . . . . 6387 1
139 . 1 1 22 22 THR HG22 H 1 1.14 . . 1 . . . . . . . . . 6387 1
140 . 1 1 22 22 THR HG23 H 1 1.14 . . 1 . . . . . . . . . 6387 1
141 . 1 1 23 23 TYR H H 1 9.22 . . 1 . . . . . . . . . 6387 1
142 . 1 1 23 23 TYR HA H 1 4.52 . . 1 . . . . . . . . . 6387 1
143 . 1 1 23 23 TYR HB2 H 1 2.49 . . 1 . . . . . . . . . 6387 1
144 . 1 1 23 23 TYR HB3 H 1 2.91 . . 1 . . . . . . . . . 6387 1
145 . 1 1 23 23 TYR HD1 H 1 7.25 . . 1 . . . . . . . . . 6387 1
146 . 1 1 23 23 TYR HD2 H 1 7.25 . . 1 . . . . . . . . . 6387 1
147 . 1 1 23 23 TYR HE1 H 1 6.89 . . 1 . . . . . . . . . 6387 1
148 . 1 1 23 23 TYR HE2 H 1 6.89 . . 1 . . . . . . . . . 6387 1
149 . 1 1 24 24 GLY H H 1 9.03 . . 1 . . . . . . . . . 6387 1
150 . 1 1 24 24 GLY HA2 H 1 3.67 . . 2 . . . . . . . . . 6387 1
151 . 1 1 24 24 GLY HA3 H 1 4.04 . . 2 . . . . . . . . . 6387 1
152 . 1 1 25 25 ASN H H 1 7.26 . . 1 . . . . . . . . . 6387 1
153 . 1 1 25 25 ASN HA H 1 4.84 . . 1 . . . . . . . . . 6387 1
154 . 1 1 25 25 ASN HB2 H 1 3.10 . . 2 . . . . . . . . . 6387 1
155 . 1 1 25 25 ASN HB3 H 1 3.54 . . 2 . . . . . . . . . 6387 1
156 . 1 1 25 25 ASN HD21 H 1 6.54 . . 2 . . . . . . . . . 6387 1
157 . 1 1 25 25 ASN HD22 H 1 7.75 . . 2 . . . . . . . . . 6387 1
158 . 1 1 26 26 ALA H H 1 9.10 . . 1 . . . . . . . . . 6387 1
159 . 1 1 26 26 ALA HA H 1 3.90 . . 1 . . . . . . . . . 6387 1
160 . 1 1 26 26 ALA HB1 H 1 1.43 . . 1 . . . . . . . . . 6387 1
161 . 1 1 26 26 ALA HB2 H 1 1.43 . . 1 . . . . . . . . . 6387 1
162 . 1 1 26 26 ALA HB3 H 1 1.43 . . 1 . . . . . . . . . 6387 1
163 . 1 1 27 27 CYS H H 1 8.10 . . 1 . . . . . . . . . 6387 1
164 . 1 1 27 27 CYS HA H 1 4.16 . . 1 . . . . . . . . . 6387 1
165 . 1 1 27 27 CYS HB2 H 1 3.48 . . 1 . . . . . . . . . 6387 1
166 . 1 1 27 27 CYS HB3 H 1 3.02 . . 1 . . . . . . . . . 6387 1
167 . 1 1 28 28 MET H H 1 8.36 . . 1 . . . . . . . . . 6387 1
168 . 1 1 28 28 MET HA H 1 4.06 . . 1 . . . . . . . . . 6387 1
169 . 1 1 28 28 MET HB2 H 1 2.23 . . 1 . . . . . . . . . 6387 1
170 . 1 1 28 28 MET HB3 H 1 2.32 . . 1 . . . . . . . . . 6387 1
171 . 1 1 28 28 MET HG2 H 1 2.67 . . 2 . . . . . . . . . 6387 1
172 . 1 1 28 28 MET HG3 H 1 2.88 . . 2 . . . . . . . . . 6387 1
173 . 1 1 28 28 MET HE1 H 1 2.24 . . 1 . . . . . . . . . 6387 1
174 . 1 1 28 28 MET HE2 H 1 2.24 . . 1 . . . . . . . . . 6387 1
175 . 1 1 28 28 MET HE3 H 1 2.24 . . 1 . . . . . . . . . 6387 1
176 . 1 1 29 29 LEU H H 1 7.31 . . 1 . . . . . . . . . 6387 1
177 . 1 1 29 29 LEU HA H 1 2.75 . . 1 . . . . . . . . . 6387 1
178 . 1 1 29 29 LEU HB2 H 1 1.65 . . 1 . . . . . . . . . 6387 1
179 . 1 1 29 29 LEU HB3 H 1 1.03 . . 1 . . . . . . . . . 6387 1
180 . 1 1 29 29 LEU HG H 1 1.06 . . 1 . . . . . . . . . 6387 1
181 . 1 1 29 29 LEU HD11 H 1 0.59 . . 2 . . . . . . . . . 6387 1
182 . 1 1 29 29 LEU HD12 H 1 0.59 . . 2 . . . . . . . . . 6387 1
183 . 1 1 29 29 LEU HD13 H 1 0.59 . . 2 . . . . . . . . . 6387 1
184 . 1 1 29 29 LEU HD21 H 1 0.63 . . 2 . . . . . . . . . 6387 1
185 . 1 1 29 29 LEU HD22 H 1 0.63 . . 2 . . . . . . . . . 6387 1
186 . 1 1 29 29 LEU HD23 H 1 0.63 . . 2 . . . . . . . . . 6387 1
187 . 1 1 30 30 LEU H H 1 8.03 . . 1 . . . . . . . . . 6387 1
188 . 1 1 30 30 LEU HA H 1 3.91 . . 1 . . . . . . . . . 6387 1
189 . 1 1 30 30 LEU HB2 H 1 1.94 . . 1 . . . . . . . . . 6387 1
190 . 1 1 30 30 LEU HB3 H 1 1.59 . . 1 . . . . . . . . . 6387 1
191 . 1 1 30 30 LEU HG H 1 1.74 . . 1 . . . . . . . . . 6387 1
192 . 1 1 30 30 LEU HD11 H 1 0.89 . . 1 . . . . . . . . . 6387 1
193 . 1 1 30 30 LEU HD12 H 1 0.89 . . 1 . . . . . . . . . 6387 1
194 . 1 1 30 30 LEU HD13 H 1 0.89 . . 1 . . . . . . . . . 6387 1
195 . 1 1 30 30 LEU HD21 H 1 0.89 . . 1 . . . . . . . . . 6387 1
196 . 1 1 30 30 LEU HD22 H 1 0.89 . . 1 . . . . . . . . . 6387 1
197 . 1 1 30 30 LEU HD23 H 1 0.89 . . 1 . . . . . . . . . 6387 1
198 . 1 1 31 31 CYS H H 1 8.48 . . 1 . . . . . . . . . 6387 1
199 . 1 1 31 31 CYS HA H 1 4.32 . . 1 . . . . . . . . . 6387 1
200 . 1 1 31 31 CYS HB2 H 1 3.18 . . 2 . . . . . . . . . 6387 1
201 . 1 1 31 31 CYS HB3 H 1 3.21 . . 2 . . . . . . . . . 6387 1
202 . 1 1 32 32 ALA H H 1 7.73 . . 1 . . . . . . . . . 6387 1
203 . 1 1 32 32 ALA HA H 1 4.08 . . 1 . . . . . . . . . 6387 1
204 . 1 1 32 32 ALA HB1 H 1 1.49 . . 1 . . . . . . . . . 6387 1
205 . 1 1 32 32 ALA HB2 H 1 1.49 . . 1 . . . . . . . . . 6387 1
206 . 1 1 32 32 ALA HB3 H 1 1.49 . . 1 . . . . . . . . . 6387 1
207 . 1 1 33 33 SER H H 1 8.63 . . 1 . . . . . . . . . 6387 1
208 . 1 1 33 33 SER HA H 1 3.97 . . 1 . . . . . . . . . 6387 1
209 . 1 1 33 33 SER HB2 H 1 4.01 . . 2 . . . . . . . . . 6387 1
210 . 1 1 33 33 SER HB3 H 1 4.11 . . 2 . . . . . . . . . 6387 1
211 . 1 1 34 34 ALA H H 1 7.78 . . 1 . . . . . . . . . 6387 1
212 . 1 1 34 34 ALA HA H 1 4.21 . . 1 . . . . . . . . . 6387 1
213 . 1 1 34 34 ALA HB1 H 1 1.54 . . 1 . . . . . . . . . 6387 1
214 . 1 1 34 34 ALA HB2 H 1 1.54 . . 1 . . . . . . . . . 6387 1
215 . 1 1 34 34 ALA HB3 H 1 1.54 . . 1 . . . . . . . . . 6387 1
216 . 1 1 35 35 ARG H H 1 7.35 . . 1 . . . . . . . . . 6387 1
217 . 1 1 35 35 ARG HA H 1 4.41 . . 1 . . . . . . . . . 6387 1
218 . 1 1 35 35 ARG HB2 H 1 1.80 . . 2 . . . . . . . . . 6387 1
219 . 1 1 35 35 ARG HB3 H 1 2.05 . . 2 . . . . . . . . . 6387 1
220 . 1 1 35 35 ARG HG2 H 1 1.73 . . 1 . . . . . . . . . 6387 1
221 . 1 1 35 35 ARG HG3 H 1 1.73 . . 1 . . . . . . . . . 6387 1
222 . 1 1 35 35 ARG HD2 H 1 3.21 . . 1 . . . . . . . . . 6387 1
223 . 1 1 35 35 ARG HD3 H 1 3.21 . . 1 . . . . . . . . . 6387 1
224 . 1 1 35 35 ARG HE H 1 7.24 . . 1 . . . . . . . . . 6387 1
225 . 1 1 36 36 SER H H 1 7.46 . . 1 . . . . . . . . . 6387 1
226 . 1 1 36 36 SER HA H 1 4.61 . . 1 . . . . . . . . . 6387 1
227 . 1 1 36 36 SER HB2 H 1 3.95 . . 1 . . . . . . . . . 6387 1
228 . 1 1 36 36 SER HB3 H 1 4.03 . . 1 . . . . . . . . . 6387 1
229 . 1 1 37 37 ASP H H 1 8.82 . . 1 . . . . . . . . . 6387 1
230 . 1 1 37 37 ASP HA H 1 4.59 . . 1 . . . . . . . . . 6387 1
231 . 1 1 37 37 ASP HB2 H 1 2.97 . . 2 . . . . . . . . . 6387 1
232 . 1 1 37 37 ASP HB3 H 1 3.01 . . 2 . . . . . . . . . 6387 1
233 . 1 1 38 38 THR H H 1 7.80 . . 1 . . . . . . . . . 6387 1
234 . 1 1 38 38 THR HA H 1 4.76 . . 1 . . . . . . . . . 6387 1
235 . 1 1 38 38 THR HB H 1 4.04 . . 1 . . . . . . . . . 6387 1
236 . 1 1 38 38 THR HG21 H 1 1.20 . . 1 . . . . . . . . . 6387 1
237 . 1 1 38 38 THR HG22 H 1 1.20 . . 1 . . . . . . . . . 6387 1
238 . 1 1 38 38 THR HG23 H 1 1.20 . . 1 . . . . . . . . . 6387 1
239 . 1 1 39 39 PRO HA H 1 4.32 . . 1 . . . . . . . . . 6387 1
240 . 1 1 39 39 PRO HB2 H 1 1.76 . . 2 . . . . . . . . . 6387 1
241 . 1 1 39 39 PRO HB3 H 1 2.15 . . 2 . . . . . . . . . 6387 1
242 . 1 1 39 39 PRO HG2 H 1 1.92 . . 2 . . . . . . . . . 6387 1
243 . 1 1 39 39 PRO HG3 H 1 2.02 . . 2 . . . . . . . . . 6387 1
244 . 1 1 39 39 PRO HD2 H 1 3.65 . . 2 . . . . . . . . . 6387 1
245 . 1 1 39 39 PRO HD3 H 1 3.82 . . 2 . . . . . . . . . 6387 1
246 . 1 1 40 40 ILE H H 1 8.21 . . 1 . . . . . . . . . 6387 1
247 . 1 1 40 40 ILE HA H 1 3.89 . . 1 . . . . . . . . . 6387 1
248 . 1 1 40 40 ILE HB H 1 1.34 . . 1 . . . . . . . . . 6387 1
249 . 1 1 40 40 ILE HG12 H 1 1.68 . . 1 . . . . . . . . . 6387 1
250 . 1 1 40 40 ILE HG13 H 1 1.68 . . 1 . . . . . . . . . 6387 1
251 . 1 1 40 40 ILE HG21 H 1 0.87 . . 1 . . . . . . . . . 6387 1
252 . 1 1 40 40 ILE HG22 H 1 0.87 . . 1 . . . . . . . . . 6387 1
253 . 1 1 40 40 ILE HG23 H 1 0.87 . . 1 . . . . . . . . . 6387 1
254 . 1 1 40 40 ILE HD11 H 1 0.81 . . 1 . . . . . . . . . 6387 1
255 . 1 1 40 40 ILE HD12 H 1 0.81 . . 1 . . . . . . . . . 6387 1
256 . 1 1 40 40 ILE HD13 H 1 0.81 . . 1 . . . . . . . . . 6387 1
257 . 1 1 41 41 GLU H H 1 8.52 . . 1 . . . . . . . . . 6387 1
258 . 1 1 41 41 GLU HA H 1 4.55 . . 1 . . . . . . . . . 6387 1
259 . 1 1 41 41 GLU HB2 H 1 1.76 . . 1 . . . . . . . . . 6387 1
260 . 1 1 41 41 GLU HB3 H 1 1.76 . . 1 . . . . . . . . . 6387 1
261 . 1 1 41 41 GLU HG2 H 1 2.03 . . 2 . . . . . . . . . 6387 1
262 . 1 1 41 41 GLU HG3 H 1 2.36 . . 2 . . . . . . . . . 6387 1
263 . 1 1 42 42 LEU H H 1 8.79 . . 1 . . . . . . . . . 6387 1
264 . 1 1 42 42 LEU HA H 1 4.09 . . 1 . . . . . . . . . 6387 1
265 . 1 1 42 42 LEU HB2 H 1 1.84 . . 1 . . . . . . . . . 6387 1
266 . 1 1 42 42 LEU HB3 H 1 1.48 . . 1 . . . . . . . . . 6387 1
267 . 1 1 42 42 LEU HG H 1 1.31 . . 1 . . . . . . . . . 6387 1
268 . 1 1 42 42 LEU HD11 H 1 0.64 . . 2 . . . . . . . . . 6387 1
269 . 1 1 42 42 LEU HD12 H 1 0.64 . . 2 . . . . . . . . . 6387 1
270 . 1 1 42 42 LEU HD13 H 1 0.64 . . 2 . . . . . . . . . 6387 1
271 . 1 1 42 42 LEU HD21 H 1 0.87 . . 2 . . . . . . . . . 6387 1
272 . 1 1 42 42 LEU HD22 H 1 0.87 . . 2 . . . . . . . . . 6387 1
273 . 1 1 42 42 LEU HD23 H 1 0.87 . . 2 . . . . . . . . . 6387 1
274 . 1 1 43 43 VAL H H 1 8.86 . . 1 . . . . . . . . . 6387 1
275 . 1 1 43 43 VAL HA H 1 4.06 . . 1 . . . . . . . . . 6387 1
276 . 1 1 43 43 VAL HB H 1 1.74 . . 1 . . . . . . . . . 6387 1
277 . 1 1 43 43 VAL HG11 H 1 0.85 . . 2 . . . . . . . . . 6387 1
278 . 1 1 43 43 VAL HG12 H 1 0.85 . . 2 . . . . . . . . . 6387 1
279 . 1 1 43 43 VAL HG13 H 1 0.85 . . 2 . . . . . . . . . 6387 1
280 . 1 1 43 43 VAL HG21 H 1 1.00 . . 2 . . . . . . . . . 6387 1
281 . 1 1 43 43 VAL HG22 H 1 1.00 . . 2 . . . . . . . . . 6387 1
282 . 1 1 43 43 VAL HG23 H 1 1.00 . . 2 . . . . . . . . . 6387 1
283 . 1 1 44 44 HIS H H 1 7.01 . . 1 . . . . . . . . . 6387 1
284 . 1 1 44 44 HIS HA H 1 4.80 . . 1 . . . . . . . . . 6387 1
285 . 1 1 44 44 HIS HB2 H 1 3.30 . . 2 . . . . . . . . . 6387 1
286 . 1 1 44 44 HIS HB3 H 1 3.72 . . 2 . . . . . . . . . 6387 1
287 . 1 1 44 44 HIS HD2 H 1 8.73 . . 1 . . . . . . . . . 6387 1
288 . 1 1 44 44 HIS HE1 H 1 7.26 . . 1 . . . . . . . . . 6387 1
289 . 1 1 45 45 LYS H H 1 9.27 . . 1 . . . . . . . . . 6387 1
290 . 1 1 45 45 LYS HA H 1 4.34 . . 1 . . . . . . . . . 6387 1
291 . 1 1 45 45 LYS HB2 H 1 1.91 . . 2 . . . . . . . . . 6387 1
292 . 1 1 45 45 LYS HB3 H 1 2.02 . . 2 . . . . . . . . . 6387 1
293 . 1 1 45 45 LYS HG2 H 1 1.48 . . 2 . . . . . . . . . 6387 1
294 . 1 1 45 45 LYS HG3 H 1 1.60 . . 2 . . . . . . . . . 6387 1
295 . 1 1 45 45 LYS HD2 H 1 1.72 . . 1 . . . . . . . . . 6387 1
296 . 1 1 45 45 LYS HD3 H 1 1.72 . . 1 . . . . . . . . . 6387 1
297 . 1 1 45 45 LYS HE2 H 1 2.99 . . 1 . . . . . . . . . 6387 1
298 . 1 1 45 45 LYS HE3 H 1 2.99 . . 1 . . . . . . . . . 6387 1
299 . 1 1 45 45 LYS HZ1 H 1 7.55 . . 1 . . . . . . . . . 6387 1
300 . 1 1 45 45 LYS HZ2 H 1 7.55 . . 1 . . . . . . . . . 6387 1
301 . 1 1 45 45 LYS HZ3 H 1 7.55 . . 1 . . . . . . . . . 6387 1
302 . 1 1 46 46 GLY H H 1 8.63 . . 1 . . . . . . . . . 6387 1
303 . 1 1 46 46 GLY HA2 H 1 3.52 . . 2 . . . . . . . . . 6387 1
304 . 1 1 46 46 GLY HA3 H 1 4.53 . . 2 . . . . . . . . . 6387 1
305 . 1 1 47 47 ARG H H 1 7.95 . . 1 . . . . . . . . . 6387 1
306 . 1 1 47 47 ARG HA H 1 4.12 . . 1 . . . . . . . . . 6387 1
307 . 1 1 47 47 ARG HB2 H 1 1.78 . . 2 . . . . . . . . . 6387 1
308 . 1 1 47 47 ARG HB3 H 1 1.85 . . 2 . . . . . . . . . 6387 1
309 . 1 1 47 47 ARG HG2 H 1 1.69 . . 1 . . . . . . . . . 6387 1
310 . 1 1 47 47 ARG HG3 H 1 1.69 . . 1 . . . . . . . . . 6387 1
311 . 1 1 47 47 ARG HD2 H 1 3.25 . . 1 . . . . . . . . . 6387 1
312 . 1 1 47 47 ARG HD3 H 1 3.25 . . 1 . . . . . . . . . 6387 1
313 . 1 1 47 47 ARG HE H 1 7.24 . . 1 . . . . . . . . . 6387 1
314 . 1 1 48 48 CYS H H 1 8.37 . . 1 . . . . . . . . . 6387 1
315 . 1 1 48 48 CYS HA H 1 4.46 . . 1 . . . . . . . . . 6387 1
316 . 1 1 48 48 CYS HB2 H 1 2.62 . . 1 . . . . . . . . . 6387 1
317 . 1 1 48 48 CYS HB3 H 1 3.24 . . 1 . . . . . . . . . 6387 1
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