data_30324
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 30324
_Entry.Title
;
Solution NMR structure of cyclotide MCoTI-I
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2017-08-03
_Entry.Accession_date 2017-08-03
_Entry.Last_release_date 2017-08-18
_Entry.Original_release_date 2017-08-18
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 3.2.0.16
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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 C. Schroeder C. I. . . 30324
2 S. Kwon S. . . . 30324
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'DE NOVO PROTEIN' . 30324
'bioactive epitope' . 30324
'cyclic cystine knot' . 30324
cyclotide . 30324
'grafted peptide' . 30324
'plant peptide' . 30324
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 30324
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 105 30324
'15N chemical shifts' 40 30324
'1H chemical shifts' 236 30324
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 . . 2018-07-30 . original BMRB . 30324
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 30323 'Solution NMR structure of cyclotide MCoTI-I' 30324
PDB 5WOW 'BMRB Entry Tracking System' 30324
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 30324
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
Targeted delivery of cyclotides via conjugation to a nanobody
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'ACS Chemical Biology'
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_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 S. Kwon S. . . . 30324 1
2 J. Duarte J. N. . . 30324 1
3 Z. Li Z. . . . 30324 1
4 O. Cheneval O. . . . 30324 1
5 T. Durek T. . . . 30324 1
6 C. Schroeder C. I. . . 30324 1
7 D. Craik D. J. . . 30324 1
8 H. Ploegh H. . . . 30324 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 30324
_Assembly.ID 1
_Assembly.Name 'Two inhibitor peptide topologies 2'
_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 'not present'
_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 entity_1 1 $entity_1 A A yes . . . . . . 30324 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 30324
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'Two inhibitor peptide topologies 2'
_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
;
GGVCPKILQRCRRDSDCPGA
CICRGNGYCGYPYDVPDYA
;
_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 no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 39
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4247.842
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
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 1 GLY . 30324 1
2 2 GLY . 30324 1
3 3 VAL . 30324 1
4 4 CYS . 30324 1
5 5 PRO . 30324 1
6 6 LYS . 30324 1
7 7 ILE . 30324 1
8 8 LEU . 30324 1
9 9 GLN . 30324 1
10 10 ARG . 30324 1
11 11 CYS . 30324 1
12 12 ARG . 30324 1
13 13 ARG . 30324 1
14 14 ASP . 30324 1
15 15 SER . 30324 1
16 16 ASP . 30324 1
17 17 CYS . 30324 1
18 18 PRO . 30324 1
19 19 GLY . 30324 1
20 20 ALA . 30324 1
21 21 CYS . 30324 1
22 22 ILE . 30324 1
23 23 CYS . 30324 1
24 24 ARG . 30324 1
25 25 GLY . 30324 1
26 26 ASN . 30324 1
27 27 GLY . 30324 1
28 28 TYR . 30324 1
29 29 CYS . 30324 1
30 30 GLY . 30324 1
31 31 TYR . 30324 1
32 32 PRO . 30324 1
33 33 TYR . 30324 1
34 34 ASP . 30324 1
35 35 VAL . 30324 1
36 36 PRO . 30324 1
37 37 ASP . 30324 1
38 38 TYR . 30324 1
39 39 ALA . 30324 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. GLY 1 1 30324 1
. GLY 2 2 30324 1
. VAL 3 3 30324 1
. CYS 4 4 30324 1
. PRO 5 5 30324 1
. LYS 6 6 30324 1
. ILE 7 7 30324 1
. LEU 8 8 30324 1
. GLN 9 9 30324 1
. ARG 10 10 30324 1
. CYS 11 11 30324 1
. ARG 12 12 30324 1
. ARG 13 13 30324 1
. ASP 14 14 30324 1
. SER 15 15 30324 1
. ASP 16 16 30324 1
. CYS 17 17 30324 1
. PRO 18 18 30324 1
. GLY 19 19 30324 1
. ALA 20 20 30324 1
. CYS 21 21 30324 1
. ILE 22 22 30324 1
. CYS 23 23 30324 1
. ARG 24 24 30324 1
. GLY 25 25 30324 1
. ASN 26 26 30324 1
. GLY 27 27 30324 1
. TYR 28 28 30324 1
. CYS 29 29 30324 1
. GLY 30 30 30324 1
. TYR 31 31 30324 1
. PRO 32 32 30324 1
. TYR 33 33 30324 1
. ASP 34 34 30324 1
. VAL 35 35 30324 1
. PRO 36 36 30324 1
. ASP 37 37 30324 1
. TYR 38 38 30324 1
. ALA 39 39 30324 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 30324
_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 $entity_1 . 3674 organism . 'Momordica cochinchinensis' 'Spiny bitter cucumber' . . Eukaryota Viridiplantae Momordica cochinchinensis . . . . . . . . . . . . . 30324 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 30324
_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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30324 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 30324
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.5 mM MCoTI-HA, 90% H2O/10% D2O'
_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 MCoTI-HA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30324 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 30324
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.5 mM MCoTI-HA, 100% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% 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 MCoTI-HA 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30324 2
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 30324
_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 3.0 . pH 30324 1
pressure 1 . atm 30324 1
temperature 298 . K 30324 1
stop_
save_
save_sample_conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_2
_Sample_condition_list.Entry_ID 30324
_Sample_condition_list.ID 2
_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 3.0 . pH 30324 2
pressure 1 . atm 30324 2
temperature 298 . K 30324 2
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 30324
_Software.ID 1
_Software.Type .
_Software.Name CNS
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30324 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 30324 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 30324
_Software.ID 2
_Software.Type .
_Software.Name CYANA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Guntert, Mumenthaler and Wuthrich' . . 30324 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure calculation' 30324 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 30324
_Software.ID 3
_Software.Type .
_Software.Name CcpNMR
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
CCPN . . 30324 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 30324 3
'peak picking' 30324 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 30324
_Software.ID 4
_Software.Type .
_Software.Name TOPSPIN
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 30324 4
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 30324 4
processing 30324 4
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 30324
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'equipped with a cryoprobe'
_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 30324
_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 . 600 'equipped with a cryoprobe' . . 30324 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 30324
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
6 '2D 1H-1H E COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30324 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 30324
_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 internal indirect 1.0 . . . . . 30324 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_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 30324
_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 $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-1H TOCSY' . . . 30324 1
2 '2D 1H-1H NOESY' . . . 30324 1
3 '2D 1H-15N HSQC' . . . 30324 1
4 '2D DQF-COSY' . . . 30324 1
5 '2D 1H-13C HSQC' . . . 30324 1
6 '2D 1H-1H E COSY' . . . 30324 1
7 '2D 1H-13C HSQC' . . . 30324 1
8 '2D 1H-1H TOCSY' . . . 30324 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 GLY HA2 H 1 3.889 0.000 . . . . . . A 1 GLY HA2 . 30324 1
2 . 1 1 1 1 GLY HA3 H 1 3.886 0.000 . . . . . . A 1 GLY HA3 . 30324 1
3 . 1 1 1 1 GLY H H 1 7.619 0.000 . . . . . . A 1 GLY H1 . 30324 1
4 . 1 1 1 1 GLY CA C 13 48.006 0.000 . . . . . . A 1 GLY CA . 30324 1
5 . 1 1 1 1 GLY N N 15 106.907 0.000 . . . . . . A 1 GLY N . 30324 1
6 . 1 1 2 2 GLY H H 1 8.051 0.001 . . . . . . A 2 GLY H . 30324 1
7 . 1 1 2 2 GLY HA2 H 1 3.991 0.000 . . . . . . A 2 GLY HA2 . 30324 1
8 . 1 1 2 2 GLY HA3 H 1 3.988 0.001 . . . . . . A 2 GLY HA3 . 30324 1
9 . 1 1 2 2 GLY CA C 13 47.589 0.000 . . . . . . A 2 GLY CA . 30324 1
10 . 1 1 2 2 GLY N N 15 108.131 0.000 . . . . . . A 2 GLY N . 30324 1
11 . 1 1 3 3 VAL H H 1 8.202 0.003 . . . . . . A 3 VAL H . 30324 1
12 . 1 1 3 3 VAL HA H 1 4.217 0.002 . . . . . . A 3 VAL HA . 30324 1
13 . 1 1 3 3 VAL HB H 1 2.045 0.007 . . . . . . A 3 VAL HB . 30324 1
14 . 1 1 3 3 VAL HG11 H 1 0.937 0.002 . . . . . . A 3 VAL HG11 . 30324 1
15 . 1 1 3 3 VAL HG12 H 1 0.937 0.002 . . . . . . A 3 VAL HG12 . 30324 1
16 . 1 1 3 3 VAL HG13 H 1 0.937 0.002 . . . . . . A 3 VAL HG13 . 30324 1
17 . 1 1 3 3 VAL HG21 H 1 0.886 0.007 . . . . . . A 3 VAL HG21 . 30324 1
18 . 1 1 3 3 VAL HG22 H 1 0.886 0.007 . . . . . . A 3 VAL HG22 . 30324 1
19 . 1 1 3 3 VAL HG23 H 1 0.886 0.007 . . . . . . A 3 VAL HG23 . 30324 1
20 . 1 1 3 3 VAL CA C 13 65.055 0.000 . . . . . . A 3 VAL CA . 30324 1
21 . 1 1 3 3 VAL CB C 13 35.949 0.000 . . . . . . A 3 VAL CB . 30324 1
22 . 1 1 3 3 VAL CG1 C 13 24.018 0.000 . . . . . . A 3 VAL CG1 . 30324 1
23 . 1 1 3 3 VAL CG2 C 13 23.769 0.000 . . . . . . A 3 VAL CG2 . 30324 1
24 . 1 1 3 3 VAL N N 15 118.191 0.000 . . . . . . A 3 VAL N . 30324 1
25 . 1 1 4 4 CYS H H 1 7.998 0.001 . . . . . . A 4 CYS H . 30324 1
26 . 1 1 4 4 CYS HA H 1 5.045 0.011 . . . . . . A 4 CYS HA . 30324 1
27 . 1 1 4 4 CYS HB2 H 1 2.282 0.004 . . . . . . A 4 CYS HB2 . 30324 1
28 . 1 1 4 4 CYS HB3 H 1 2.230 0.007 . . . . . . A 4 CYS HB3 . 30324 1
29 . 1 1 4 4 CYS CA C 13 55.288 0.000 . . . . . . A 4 CYS CA . 30324 1
30 . 1 1 4 4 CYS CB C 13 42.173 0.003 . . . . . . A 4 CYS CB . 30324 1
31 . 1 1 4 4 CYS N N 15 122.576 0.000 . . . . . . A 4 CYS N . 30324 1
32 . 1 1 5 5 PRO HA H 1 4.401 0.005 . . . . . . A 5 PRO HA . 30324 1
33 . 1 1 5 5 PRO HB2 H 1 1.932 0.005 . . . . . . A 5 PRO HB2 . 30324 1
34 . 1 1 5 5 PRO HB3 H 1 2.295 0.004 . . . . . . A 5 PRO HB3 . 30324 1
35 . 1 1 5 5 PRO HG2 H 1 1.956 0.010 . . . . . . A 5 PRO HG2 . 30324 1
36 . 1 1 5 5 PRO HG3 H 1 2.011 0.006 . . . . . . A 5 PRO HG3 . 30324 1
37 . 1 1 5 5 PRO HD2 H 1 3.710 0.001 . . . . . . A 5 PRO HD2 . 30324 1
38 . 1 1 5 5 PRO HD3 H 1 3.755 0.000 . . . . . . A 5 PRO HD3 . 30324 1
39 . 1 1 5 5 PRO CA C 13 65.842 0.000 . . . . . . A 5 PRO CA . 30324 1
40 . 1 1 5 5 PRO CB C 13 35.036 0.002 . . . . . . A 5 PRO CB . 30324 1
41 . 1 1 5 5 PRO CG C 13 30.186 0.002 . . . . . . A 5 PRO CG . 30324 1
42 . 1 1 5 5 PRO CD C 13 53.641 0.000 . . . . . . A 5 PRO CD . 30324 1
43 . 1 1 6 6 LYS H H 1 8.062 0.002 . . . . . . A 6 LYS H . 30324 1
44 . 1 1 6 6 LYS HA H 1 4.322 0.008 . . . . . . A 6 LYS HA . 30324 1
45 . 1 1 6 6 LYS HB2 H 1 1.717 0.002 . . . . . . A 6 LYS HB2 . 30324 1
46 . 1 1 6 6 LYS HB3 H 1 1.874 0.001 . . . . . . A 6 LYS HB3 . 30324 1
47 . 1 1 6 6 LYS HG2 H 1 1.401 0.000 . . . . . . A 6 LYS HG2 . 30324 1
48 . 1 1 6 6 LYS HG3 H 1 1.464 0.000 . . . . . . A 6 LYS HG3 . 30324 1
49 . 1 1 6 6 LYS HD3 H 1 1.620 0.003 . . . . . . A 6 LYS HD3 . 30324 1
50 . 1 1 6 6 LYS HE3 H 1 3.334 0.002 . . . . . . A 6 LYS HE3 . 30324 1
51 . 1 1 6 6 LYS CA C 13 58.981 0.000 . . . . . . A 6 LYS CA . 30324 1
52 . 1 1 6 6 LYS CB C 13 34.384 0.000 . . . . . . A 6 LYS CB . 30324 1
53 . 1 1 6 6 LYS CG C 13 27.763 0.000 . . . . . . A 6 LYS CG . 30324 1
54 . 1 1 6 6 LYS CD C 13 32.858 0.000 . . . . . . A 6 LYS CD . 30324 1
55 . 1 1 6 6 LYS CE C 13 56.322 0.000 . . . . . . A 6 LYS CE . 30324 1
56 . 1 1 6 6 LYS N N 15 121.226 0.000 . . . . . . A 6 LYS N . 30324 1
57 . 1 1 7 7 ILE H H 1 7.565 0.001 . . . . . . A 7 ILE H . 30324 1
58 . 1 1 7 7 ILE HA H 1 4.263 0.001 . . . . . . A 7 ILE HA . 30324 1
59 . 1 1 7 7 ILE HB H 1 1.850 0.000 . . . . . . A 7 ILE HB . 30324 1
60 . 1 1 7 7 ILE HG12 H 1 1.367 0.002 . . . . . . A 7 ILE HG12 . 30324 1
61 . 1 1 7 7 ILE HG13 H 1 1.128 0.001 . . . . . . A 7 ILE HG13 . 30324 1
62 . 1 1 7 7 ILE HG21 H 1 0.863 0.001 . . . . . . A 7 ILE HG21 . 30324 1
63 . 1 1 7 7 ILE HG22 H 1 0.863 0.001 . . . . . . A 7 ILE HG22 . 30324 1
64 . 1 1 7 7 ILE HG23 H 1 0.863 0.001 . . . . . . A 7 ILE HG23 . 30324 1
65 . 1 1 7 7 ILE HD11 H 1 0.851 0.000 . . . . . . A 7 ILE HD11 . 30324 1
66 . 1 1 7 7 ILE HD12 H 1 0.851 0.000 . . . . . . A 7 ILE HD12 . 30324 1
67 . 1 1 7 7 ILE HD13 H 1 0.851 0.000 . . . . . . A 7 ILE HD13 . 30324 1
68 . 1 1 7 7 ILE CA C 13 62.943 0.000 . . . . . . A 7 ILE CA . 30324 1
69 . 1 1 7 7 ILE CB C 13 42.477 0.000 . . . . . . A 7 ILE CB . 30324 1
70 . 1 1 7 7 ILE CG1 C 13 29.578 0.006 . . . . . . A 7 ILE CG1 . 30324 1
71 . 1 1 7 7 ILE CG2 C 13 20.206 0.000 . . . . . . A 7 ILE CG2 . 30324 1
72 . 1 1 7 7 ILE CD1 C 13 16.142 0.000 . . . . . . A 7 ILE CD1 . 30324 1
73 . 1 1 7 7 ILE N N 15 120.362 0.000 . . . . . . A 7 ILE N . 30324 1
74 . 1 1 8 8 LEU H H 1 8.468 0.002 . . . . . . A 8 LEU H . 30324 1
75 . 1 1 8 8 LEU HA H 1 4.353 0.003 . . . . . . A 8 LEU HA . 30324 1
76 . 1 1 8 8 LEU HB3 H 1 1.575 0.003 . . . . . . A 8 LEU HB3 . 30324 1
77 . 1 1 8 8 LEU HG H 1 1.507 0.006 . . . . . . A 8 LEU HG . 30324 1
78 . 1 1 8 8 LEU HD11 H 1 0.708 0.007 . . . . . . A 8 LEU HD11 . 30324 1
79 . 1 1 8 8 LEU HD12 H 1 0.708 0.007 . . . . . . A 8 LEU HD12 . 30324 1
80 . 1 1 8 8 LEU HD13 H 1 0.708 0.007 . . . . . . A 8 LEU HD13 . 30324 1
81 . 1 1 8 8 LEU HD21 H 1 0.735 0.003 . . . . . . A 8 LEU HD21 . 30324 1
82 . 1 1 8 8 LEU HD22 H 1 0.735 0.003 . . . . . . A 8 LEU HD22 . 30324 1
83 . 1 1 8 8 LEU HD23 H 1 0.735 0.003 . . . . . . A 8 LEU HD23 . 30324 1
84 . 1 1 8 8 LEU CA C 13 57.597 0.000 . . . . . . A 8 LEU CA . 30324 1
85 . 1 1 8 8 LEU CB C 13 44.052 0.000 . . . . . . A 8 LEU CB . 30324 1
86 . 1 1 8 8 LEU CG C 13 29.719 0.000 . . . . . . A 8 LEU CG . 30324 1
87 . 1 1 8 8 LEU CD1 C 13 26.203 0.000 . . . . . . A 8 LEU CD1 . 30324 1
88 . 1 1 8 8 LEU CD2 C 13 27.397 0.000 . . . . . . A 8 LEU CD2 . 30324 1
89 . 1 1 8 8 LEU N N 15 125.764 0.000 . . . . . . A 8 LEU N . 30324 1
90 . 1 1 9 9 GLN H H 1 8.692 0.001 . . . . . . A 9 GLN H . 30324 1
91 . 1 1 9 9 GLN HA H 1 4.571 0.001 . . . . . . A 9 GLN HA . 30324 1
92 . 1 1 9 9 GLN HB2 H 1 1.978 0.005 . . . . . . A 9 GLN HB2 . 30324 1
93 . 1 1 9 9 GLN HB3 H 1 1.776 0.004 . . . . . . A 9 GLN HB3 . 30324 1
94 . 1 1 9 9 GLN HG2 H 1 2.348 0.003 . . . . . . A 9 GLN HG2 . 30324 1
95 . 1 1 9 9 GLN HG3 H 1 2.424 0.003 . . . . . . A 9 GLN HG3 . 30324 1
96 . 1 1 9 9 GLN HE21 H 1 7.478 0.001 . . . . . . A 9 GLN HE21 . 30324 1
97 . 1 1 9 9 GLN HE22 H 1 6.923 0.000 . . . . . . A 9 GLN HE22 . 30324 1
98 . 1 1 9 9 GLN CA C 13 57.682 0.000 . . . . . . A 9 GLN CA . 30324 1
99 . 1 1 9 9 GLN CB C 13 34.018 0.000 . . . . . . A 9 GLN CB . 30324 1
100 . 1 1 9 9 GLN CG C 13 36.364 0.002 . . . . . . A 9 GLN CG . 30324 1
101 . 1 1 9 9 GLN N N 15 124.926 0.000 . . . . . . A 9 GLN N . 30324 1
102 . 1 1 9 9 GLN NE2 N 15 112.151 0.004 . . . . . . A 9 GLN NE2 . 30324 1
103 . 1 1 10 10 ARG H H 1 8.711 0.001 . . . . . . A 10 ARG H . 30324 1
104 . 1 1 10 10 ARG HA H 1 4.454 0.002 . . . . . . A 10 ARG HA . 30324 1
105 . 1 1 10 10 ARG HB2 H 1 1.683 0.005 . . . . . . A 10 ARG HB2 . 30324 1
106 . 1 1 10 10 ARG HB3 H 1 1.629 0.004 . . . . . . A 10 ARG HB3 . 30324 1
107 . 1 1 10 10 ARG HG3 H 1 1.264 0.002 . . . . . . A 10 ARG HG3 . 30324 1
108 . 1 1 10 10 ARG HD2 H 1 2.987 0.000 . . . . . . A 10 ARG HD2 . 30324 1
109 . 1 1 10 10 ARG HD3 H 1 2.911 0.001 . . . . . . A 10 ARG HD3 . 30324 1
110 . 1 1 10 10 ARG HE H 1 6.975 0.000 . . . . . . A 10 ARG HE . 30324 1
111 . 1 1 10 10 ARG CA C 13 58.798 0.000 . . . . . . A 10 ARG CA . 30324 1
112 . 1 1 10 10 ARG CB C 13 33.475 0.001 . . . . . . A 10 ARG CB . 30324 1
113 . 1 1 10 10 ARG CG C 13 30.492 0.000 . . . . . . A 10 ARG CG . 30324 1
114 . 1 1 10 10 ARG CD C 13 45.476 0.005 . . . . . . A 10 ARG CD . 30324 1
115 . 1 1 10 10 ARG N N 15 127.003 0.000 . . . . . . A 10 ARG N . 30324 1
116 . 1 1 10 10 ARG NE N 15 119.683 0.000 . . . . . . A 10 ARG NE . 30324 1
117 . 1 1 11 11 CYS H H 1 8.391 0.003 . . . . . . A 11 CYS H . 30324 1
118 . 1 1 11 11 CYS HA H 1 4.868 0.007 . . . . . . A 11 CYS HA . 30324 1
119 . 1 1 11 11 CYS HB2 H 1 3.001 0.005 . . . . . . A 11 CYS HB2 . 30324 1
120 . 1 1 11 11 CYS HB3 H 1 3.177 0.003 . . . . . . A 11 CYS HB3 . 30324 1
121 . 1 1 11 11 CYS CA C 13 56.552 0.000 . . . . . . A 11 CYS CA . 30324 1
122 . 1 1 11 11 CYS CB C 13 50.486 0.000 . . . . . . A 11 CYS CB . 30324 1
123 . 1 1 11 11 CYS N N 15 115.992 0.000 . . . . . . A 11 CYS N . 30324 1
124 . 1 1 12 12 ARG H H 1 9.371 0.002 . . . . . . A 12 ARG H . 30324 1
125 . 1 1 12 12 ARG HA H 1 4.451 0.004 . . . . . . A 12 ARG HA . 30324 1
126 . 1 1 12 12 ARG HB2 H 1 1.738 0.003 . . . . . . A 12 ARG HB2 . 30324 1
127 . 1 1 12 12 ARG HB3 H 1 1.889 0.000 . . . . . . A 12 ARG HB3 . 30324 1
128 . 1 1 12 12 ARG HG3 H 1 1.629 0.001 . . . . . . A 12 ARG HG3 . 30324 1
129 . 1 1 12 12 ARG HD3 H 1 3.182 0.001 . . . . . . A 12 ARG HD3 . 30324 1
130 . 1 1 12 12 ARG HE H 1 7.297 0.002 . . . . . . A 12 ARG HE . 30324 1
131 . 1 1 12 12 ARG CA C 13 58.542 0.000 . . . . . . A 12 ARG CA . 30324 1
132 . 1 1 12 12 ARG CB C 13 34.793 0.000 . . . . . . A 12 ARG CB . 30324 1
133 . 1 1 12 12 ARG CG C 13 29.726 0.000 . . . . . . A 12 ARG CG . 30324 1
134 . 1 1 12 12 ARG CD C 13 45.653 0.000 . . . . . . A 12 ARG CD . 30324 1
135 . 1 1 12 12 ARG N N 15 117.888 0.000 . . . . . . A 12 ARG N . 30324 1
136 . 1 1 12 12 ARG NE N 15 119.744 0.000 . . . . . . A 12 ARG NE . 30324 1
137 . 1 1 13 13 ARG H H 1 8.057 0.001 . . . . . . A 13 ARG H . 30324 1
138 . 1 1 13 13 ARG HA H 1 4.722 0.001 . . . . . . A 13 ARG HA . 30324 1
139 . 1 1 13 13 ARG HB2 H 1 1.805 0.006 . . . . . . A 13 ARG HB2 . 30324 1
140 . 1 1 13 13 ARG HB3 H 1 2.036 0.003 . . . . . . A 13 ARG HB3 . 30324 1
141 . 1 1 13 13 ARG HG2 H 1 1.453 0.002 . . . . . . A 13 ARG HG2 . 30324 1
142 . 1 1 13 13 ARG HG3 H 1 1.561 0.003 . . . . . . A 13 ARG HG3 . 30324 1
143 . 1 1 13 13 ARG HD2 H 1 3.138 0.000 . . . . . . A 13 ARG HD2 . 30324 1
144 . 1 1 13 13 ARG HD3 H 1 3.149 0.002 . . . . . . A 13 ARG HD3 . 30324 1
145 . 1 1 13 13 ARG HE H 1 7.141 0.002 . . . . . . A 13 ARG HE . 30324 1
146 . 1 1 13 13 ARG CA C 13 56.447 0.000 . . . . . . A 13 ARG CA . 30324 1
147 . 1 1 13 13 ARG CB C 13 35.474 0.000 . . . . . . A 13 ARG CB . 30324 1
148 . 1 1 13 13 ARG CG C 13 28.356 0.001 . . . . . . A 13 ARG CG . 30324 1
149 . 1 1 13 13 ARG CD C 13 45.956 0.000 . . . . . . A 13 ARG CD . 30324 1
150 . 1 1 13 13 ARG N N 15 116.752 0.000 . . . . . . A 13 ARG N . 30324 1
151 . 1 1 13 13 ARG NE N 15 119.447 0.000 . . . . . . A 13 ARG NE . 30324 1
152 . 1 1 14 14 ASP H H 1 9.407 0.001 . . . . . . A 14 ASP H . 30324 1
153 . 1 1 14 14 ASP HA H 1 4.133 0.005 . . . . . . A 14 ASP HA . 30324 1
154 . 1 1 14 14 ASP HB2 H 1 2.919 0.000 . . . . . . A 14 ASP HB2 . 30324 1
155 . 1 1 14 14 ASP HB3 H 1 3.096 0.006 . . . . . . A 14 ASP HB3 . 30324 1
156 . 1 1 14 14 ASP CA C 13 60.571 0.000 . . . . . . A 14 ASP CA . 30324 1
157 . 1 1 14 14 ASP CB C 13 40.056 0.000 . . . . . . A 14 ASP CB . 30324 1
158 . 1 1 14 14 ASP N N 15 122.967 0.000 . . . . . . A 14 ASP N . 30324 1
159 . 1 1 15 15 SER H H 1 8.211 0.003 . . . . . . A 15 SER H . 30324 1
160 . 1 1 15 15 SER HA H 1 4.299 0.001 . . . . . . A 15 SER HA . 30324 1
161 . 1 1 15 15 SER HB2 H 1 3.828 0.004 . . . . . . A 15 SER HB2 . 30324 1
162 . 1 1 15 15 SER HB3 H 1 4.121 0.001 . . . . . . A 15 SER HB3 . 30324 1
163 . 1 1 15 15 SER CA C 13 62.714 0.000 . . . . . . A 15 SER CA . 30324 1
164 . 1 1 15 15 SER CB C 13 64.814 0.001 . . . . . . A 15 SER CB . 30324 1
165 . 1 1 15 15 SER N N 15 111.457 0.000 . . . . . . A 15 SER N . 30324 1
166 . 1 1 16 16 ASP H H 1 7.685 0.002 . . . . . . A 16 ASP H . 30324 1
167 . 1 1 16 16 ASP HA H 1 4.634 0.003 . . . . . . A 16 ASP HA . 30324 1
168 . 1 1 16 16 ASP HB2 H 1 3.055 0.003 . . . . . . A 16 ASP HB2 . 30324 1
169 . 1 1 16 16 ASP HB3 H 1 3.015 0.001 . . . . . . A 16 ASP HB3 . 30324 1
170 . 1 1 16 16 ASP CA C 13 58.128 0.000 . . . . . . A 16 ASP CA . 30324 1
171 . 1 1 16 16 ASP CB C 13 44.761 0.000 . . . . . . A 16 ASP CB . 30324 1
172 . 1 1 16 16 ASP N N 15 120.309 0.000 . . . . . . A 16 ASP N . 30324 1
173 . 1 1 17 17 CYS H H 1 8.034 0.001 . . . . . . A 17 CYS H . 30324 1
174 . 1 1 17 17 CYS HA H 1 5.006 0.008 . . . . . . A 17 CYS HA . 30324 1
175 . 1 1 17 17 CYS HB2 H 1 2.644 0.011 . . . . . . A 17 CYS HB2 . 30324 1
176 . 1 1 17 17 CYS HB3 H 1 2.775 0.001 . . . . . . A 17 CYS HB3 . 30324 1
177 . 1 1 17 17 CYS CA C 13 54.572 0.000 . . . . . . A 17 CYS CA . 30324 1
178 . 1 1 17 17 CYS CB C 13 42.797 0.003 . . . . . . A 17 CYS CB . 30324 1
179 . 1 1 17 17 CYS N N 15 117.584 0.000 . . . . . . A 17 CYS N . 30324 1
180 . 1 1 18 18 PRO HA H 1 4.585 0.002 . . . . . . A 18 PRO HA . 30324 1
181 . 1 1 18 18 PRO HB2 H 1 2.315 0.003 . . . . . . A 18 PRO HB2 . 30324 1
182 . 1 1 18 18 PRO HB3 H 1 2.105 0.001 . . . . . . A 18 PRO HB3 . 30324 1
183 . 1 1 18 18 PRO HG2 H 1 1.927 0.003 . . . . . . A 18 PRO HG2 . 30324 1
184 . 1 1 18 18 PRO HG3 H 1 2.019 0.003 . . . . . . A 18 PRO HG3 . 30324 1
185 . 1 1 18 18 PRO HD2 H 1 3.859 0.005 . . . . . . A 18 PRO HD2 . 30324 1
186 . 1 1 18 18 PRO HD3 H 1 3.351 0.009 . . . . . . A 18 PRO HD3 . 30324 1
187 . 1 1 18 18 PRO CA C 13 64.961 0.000 . . . . . . A 18 PRO CA . 30324 1
188 . 1 1 18 18 PRO CB C 13 34.604 0.000 . . . . . . A 18 PRO CB . 30324 1
189 . 1 1 18 18 PRO CG C 13 29.966 0.013 . . . . . . A 18 PRO CG . 30324 1
190 . 1 1 18 18 PRO CD C 13 52.816 0.003 . . . . . . A 18 PRO CD . 30324 1
191 . 1 1 19 19 GLY H H 1 8.441 0.001 . . . . . . A 19 GLY H . 30324 1
192 . 1 1 19 19 GLY HA2 H 1 3.840 0.000 . . . . . . A 19 GLY HA2 . 30324 1
193 . 1 1 19 19 GLY HA3 H 1 3.835 0.003 . . . . . . A 19 GLY HA3 . 30324 1
194 . 1 1 19 19 GLY CA C 13 49.952 0.000 . . . . . . A 19 GLY CA . 30324 1
195 . 1 1 19 19 GLY N N 15 106.352 0.000 . . . . . . A 19 GLY N . 30324 1
196 . 1 1 20 20 ALA H H 1 8.238 0.000 . . . . . . A 20 ALA H . 30324 1
197 . 1 1 20 20 ALA HA H 1 4.461 0.003 . . . . . . A 20 ALA HA . 30324 1
198 . 1 1 20 20 ALA HB1 H 1 1.316 0.002 . . . . . . A 20 ALA HB1 . 30324 1
199 . 1 1 20 20 ALA HB2 H 1 1.316 0.002 . . . . . . A 20 ALA HB2 . 30324 1
200 . 1 1 20 20 ALA HB3 H 1 1.316 0.002 . . . . . . A 20 ALA HB3 . 30324 1
201 . 1 1 20 20 ALA CA C 13 54.215 0.000 . . . . . . A 20 ALA CA . 30324 1
202 . 1 1 20 20 ALA CB C 13 21.447 0.000 . . . . . . A 20 ALA CB . 30324 1
203 . 1 1 20 20 ALA N N 15 125.246 0.000 . . . . . . A 20 ALA N . 30324 1
204 . 1 1 21 21 CYS H H 1 8.128 0.001 . . . . . . A 21 CYS H . 30324 1
205 . 1 1 21 21 CYS HA H 1 4.545 0.001 . . . . . . A 21 CYS HA . 30324 1
206 . 1 1 21 21 CYS HB2 H 1 3.012 0.002 . . . . . . A 21 CYS HB2 . 30324 1
207 . 1 1 21 21 CYS HB3 H 1 3.160 0.005 . . . . . . A 21 CYS HB3 . 30324 1
208 . 1 1 21 21 CYS CA C 13 57.511 0.000 . . . . . . A 21 CYS CA . 30324 1
209 . 1 1 21 21 CYS CB C 13 45.153 0.000 . . . . . . A 21 CYS CB . 30324 1
210 . 1 1 21 21 CYS N N 15 115.455 0.000 . . . . . . A 21 CYS N . 30324 1
211 . 1 1 22 22 ILE H H 1 8.827 0.001 . . . . . . A 22 ILE H . 30324 1
212 . 1 1 22 22 ILE HA H 1 4.417 0.002 . . . . . . A 22 ILE HA . 30324 1
213 . 1 1 22 22 ILE HB H 1 1.840 0.003 . . . . . . A 22 ILE HB . 30324 1
214 . 1 1 22 22 ILE HG12 H 1 0.803 0.001 . . . . . . A 22 ILE HG12 . 30324 1
215 . 1 1 22 22 ILE HG13 H 1 0.987 0.002 . . . . . . A 22 ILE HG13 . 30324 1
216 . 1 1 22 22 ILE HG21 H 1 0.840 0.001 . . . . . . A 22 ILE HG21 . 30324 1
217 . 1 1 22 22 ILE HG22 H 1 0.840 0.001 . . . . . . A 22 ILE HG22 . 30324 1
218 . 1 1 22 22 ILE HG23 H 1 0.840 0.001 . . . . . . A 22 ILE HG23 . 30324 1
219 . 1 1 22 22 ILE HD11 H 1 0.697 0.004 . . . . . . A 22 ILE HD11 . 30324 1
220 . 1 1 22 22 ILE HD12 H 1 0.697 0.004 . . . . . . A 22 ILE HD12 . 30324 1
221 . 1 1 22 22 ILE HD13 H 1 0.697 0.004 . . . . . . A 22 ILE HD13 . 30324 1
222 . 1 1 22 22 ILE CA C 13 61.575 0.000 . . . . . . A 22 ILE CA . 30324 1
223 . 1 1 22 22 ILE CB C 13 44.097 0.000 . . . . . . A 22 ILE CB . 30324 1
224 . 1 1 22 22 ILE CG1 C 13 28.881 0.005 . . . . . . A 22 ILE CG1 . 30324 1
225 . 1 1 22 22 ILE CG2 C 13 22.128 0.000 . . . . . . A 22 ILE CG2 . 30324 1
226 . 1 1 22 22 ILE CD1 C 13 17.218 0.000 . . . . . . A 22 ILE CD1 . 30324 1
227 . 1 1 22 22 ILE N N 15 112.123 0.000 . . . . . . A 22 ILE N . 30324 1
228 . 1 1 23 23 CYS H H 1 8.601 0.002 . . . . . . A 23 CYS H . 30324 1
229 . 1 1 23 23 CYS HA H 1 4.945 0.009 . . . . . . A 23 CYS HA . 30324 1
230 . 1 1 23 23 CYS HB2 H 1 2.772 0.004 . . . . . . A 23 CYS HB2 . 30324 1
231 . 1 1 23 23 CYS HB3 H 1 2.502 0.007 . . . . . . A 23 CYS HB3 . 30324 1
232 . 1 1 23 23 CYS CA C 13 57.592 0.000 . . . . . . A 23 CYS CA . 30324 1
233 . 1 1 23 23 CYS CB C 13 40.663 0.000 . . . . . . A 23 CYS CB . 30324 1
234 . 1 1 23 23 CYS N N 15 119.859 0.000 . . . . . . A 23 CYS N . 30324 1
235 . 1 1 24 24 ARG H H 1 8.173 0.001 . . . . . . A 24 ARG H . 30324 1
236 . 1 1 24 24 ARG HA H 1 4.309 0.004 . . . . . . A 24 ARG HA . 30324 1
237 . 1 1 24 24 ARG HB2 H 1 2.050 0.003 . . . . . . A 24 ARG HB2 . 30324 1
238 . 1 1 24 24 ARG HB3 H 1 2.484 0.003 . . . . . . A 24 ARG HB3 . 30324 1
239 . 1 1 24 24 ARG HG2 H 1 1.466 0.003 . . . . . . A 24 ARG HG2 . 30324 1
240 . 1 1 24 24 ARG HG3 H 1 1.657 0.004 . . . . . . A 24 ARG HG3 . 30324 1
241 . 1 1 24 24 ARG HD2 H 1 3.188 0.000 . . . . . . A 24 ARG HD2 . 30324 1
242 . 1 1 24 24 ARG HD3 H 1 3.199 0.001 . . . . . . A 24 ARG HD3 . 30324 1
243 . 1 1 24 24 ARG HE H 1 6.764 0.000 . . . . . . A 24 ARG HE . 30324 1
244 . 1 1 24 24 ARG CA C 13 59.351 0.000 . . . . . . A 24 ARG CA . 30324 1
245 . 1 1 24 24 ARG CB C 13 34.040 0.007 . . . . . . A 24 ARG CB . 30324 1
246 . 1 1 24 24 ARG CG C 13 31.070 0.001 . . . . . . A 24 ARG CG . 30324 1
247 . 1 1 24 24 ARG CD C 13 45.655 0.000 . . . . . . A 24 ARG CD . 30324 1
248 . 1 1 24 24 ARG N N 15 128.676 0.000 . . . . . . A 24 ARG N . 30324 1
249 . 1 1 24 24 ARG NE N 15 117.960 0.000 . . . . . . A 24 ARG NE . 30324 1
250 . 1 1 25 25 GLY H H 1 8.790 0.002 . . . . . . A 25 GLY H . 30324 1
251 . 1 1 25 25 GLY HA2 H 1 3.949 0.000 . . . . . . A 25 GLY HA2 . 30324 1
252 . 1 1 25 25 GLY HA3 H 1 3.945 0.001 . . . . . . A 25 GLY HA3 . 30324 1
253 . 1 1 25 25 GLY CA C 13 49.494 0.000 . . . . . . A 25 GLY CA . 30324 1
254 . 1 1 25 25 GLY N N 15 108.056 0.000 . . . . . . A 25 GLY N . 30324 1
255 . 1 1 26 26 ASN H H 1 7.825 0.003 . . . . . . A 26 ASN H . 30324 1
256 . 1 1 26 26 ASN HA H 1 4.697 0.001 . . . . . . A 26 ASN HA . 30324 1
257 . 1 1 26 26 ASN HB2 H 1 2.884 0.002 . . . . . . A 26 ASN HB2 . 30324 1
258 . 1 1 26 26 ASN HB3 H 1 3.315 0.004 . . . . . . A 26 ASN HB3 . 30324 1
259 . 1 1 26 26 ASN HD21 H 1 7.580 0.001 . . . . . . A 26 ASN HD21 . 30324 1
260 . 1 1 26 26 ASN HD22 H 1 6.652 0.002 . . . . . . A 26 ASN HD22 . 30324 1
261 . 1 1 26 26 ASN CA C 13 54.907 0.000 . . . . . . A 26 ASN CA . 30324 1
262 . 1 1 26 26 ASN CB C 13 39.658 0.000 . . . . . . A 26 ASN CB . 30324 1
263 . 1 1 26 26 ASN N N 15 115.791 0.000 . . . . . . A 26 ASN N . 30324 1
264 . 1 1 26 26 ASN ND2 N 15 108.674 0.006 . . . . . . A 26 ASN ND2 . 30324 1
265 . 1 1 27 27 GLY H H 1 8.383 0.003 . . . . . . A 27 GLY H . 30324 1
266 . 1 1 27 27 GLY HA2 H 1 3.979 0.004 . . . . . . A 27 GLY HA2 . 30324 1
267 . 1 1 27 27 GLY HA3 H 1 3.686 0.003 . . . . . . A 27 GLY HA3 . 30324 1
268 . 1 1 27 27 GLY CA C 13 48.910 0.010 . . . . . . A 27 GLY CA . 30324 1
269 . 1 1 27 27 GLY N N 15 107.225 0.000 . . . . . . A 27 GLY N . 30324 1
270 . 1 1 28 28 TYR H H 1 7.272 0.003 . . . . . . A 28 TYR H . 30324 1
271 . 1 1 28 28 TYR HA H 1 5.277 0.003 . . . . . . A 28 TYR HA . 30324 1
272 . 1 1 28 28 TYR HB2 H 1 2.618 0.003 . . . . . . A 28 TYR HB2 . 30324 1
273 . 1 1 28 28 TYR HB3 H 1 3.009 0.003 . . . . . . A 28 TYR HB3 . 30324 1
274 . 1 1 28 28 TYR HD1 H 1 6.832 0.003 . . . . . . A 28 TYR HD1 . 30324 1
275 . 1 1 28 28 TYR HD2 H 1 6.832 0.003 . . . . . . A 28 TYR HD2 . 30324 1
276 . 1 1 28 28 TYR HE1 H 1 6.700 0.002 . . . . . . A 28 TYR HE1 . 30324 1
277 . 1 1 28 28 TYR HE2 H 1 6.700 0.002 . . . . . . A 28 TYR HE2 . 30324 1
278 . 1 1 28 28 TYR CA C 13 59.566 0.000 . . . . . . A 28 TYR CA . 30324 1
279 . 1 1 28 28 TYR CB C 13 44.374 0.008 . . . . . . A 28 TYR CB . 30324 1
280 . 1 1 28 28 TYR N N 15 116.499 0.000 . . . . . . A 28 TYR N . 30324 1
281 . 1 1 29 29 CYS H H 1 8.817 0.001 . . . . . . A 29 CYS H . 30324 1
282 . 1 1 29 29 CYS HA H 1 5.378 0.005 . . . . . . A 29 CYS HA . 30324 1
283 . 1 1 29 29 CYS HB2 H 1 2.766 0.002 . . . . . . A 29 CYS HB2 . 30324 1
284 . 1 1 29 29 CYS HB3 H 1 3.100 0.006 . . . . . . A 29 CYS HB3 . 30324 1
285 . 1 1 29 29 CYS CA C 13 58.039 0.000 . . . . . . A 29 CYS CA . 30324 1
286 . 1 1 29 29 CYS CB C 13 43.201 0.005 . . . . . . A 29 CYS CB . 30324 1
287 . 1 1 29 29 CYS N N 15 120.585 0.000 . . . . . . A 29 CYS N . 30324 1
288 . 1 1 30 30 GLY H H 1 9.656 0.002 . . . . . . A 30 GLY H . 30324 1
289 . 1 1 30 30 GLY HA2 H 1 4.357 0.000 . . . . . . A 30 GLY HA2 . 30324 1
290 . 1 1 30 30 GLY HA3 H 1 3.852 0.001 . . . . . . A 30 GLY HA3 . 30324 1
291 . 1 1 30 30 GLY CA C 13 48.354 0.013 . . . . . . A 30 GLY CA . 30324 1
292 . 1 1 30 30 GLY N N 15 109.065 0.000 . . . . . . A 30 GLY N . 30324 1
293 . 1 1 31 31 TYR H H 1 8.589 0.001 . . . . . . A 31 TYR H . 30324 1
294 . 1 1 31 31 TYR HA H 1 4.631 0.010 . . . . . . A 31 TYR HA . 30324 1
295 . 1 1 31 31 TYR HB2 H 1 2.765 0.008 . . . . . . A 31 TYR HB2 . 30324 1
296 . 1 1 31 31 TYR HB3 H 1 3.023 0.003 . . . . . . A 31 TYR HB3 . 30324 1
297 . 1 1 31 31 TYR HD1 H 1 7.157 0.001 . . . . . . A 31 TYR HD1 . 30324 1
298 . 1 1 31 31 TYR HD2 H 1 7.157 0.001 . . . . . . A 31 TYR HD2 . 30324 1
299 . 1 1 31 31 TYR HE1 H 1 6.916 0.001 . . . . . . A 31 TYR HE1 . 30324 1
300 . 1 1 31 31 TYR HE2 H 1 6.916 0.001 . . . . . . A 31 TYR HE2 . 30324 1
301 . 1 1 31 31 TYR CA C 13 60.502 0.000 . . . . . . A 31 TYR CA . 30324 1
302 . 1 1 31 31 TYR CB C 13 40.697 0.003 . . . . . . A 31 TYR CB . 30324 1
303 . 1 1 32 32 PRO HA H 1 4.276 0.004 . . . . . . A 32 PRO HA . 30324 1
304 . 1 1 32 32 PRO HB2 H 1 1.814 0.002 . . . . . . A 32 PRO HB2 . 30324 1
305 . 1 1 32 32 PRO HB3 H 1 2.221 0.003 . . . . . . A 32 PRO HB3 . 30324 1
306 . 1 1 32 32 PRO HG2 H 1 1.894 0.006 . . . . . . A 32 PRO HG2 . 30324 1
307 . 1 1 32 32 PRO HG3 H 1 1.940 0.000 . . . . . . A 32 PRO HG3 . 30324 1
308 . 1 1 32 32 PRO HD2 H 1 3.820 0.003 . . . . . . A 32 PRO HD2 . 30324 1
309 . 1 1 32 32 PRO HD3 H 1 3.444 0.003 . . . . . . A 32 PRO HD3 . 30324 1
310 . 1 1 32 32 PRO CA C 13 65.643 0.000 . . . . . . A 32 PRO CA . 30324 1
311 . 1 1 32 32 PRO CB C 13 34.391 0.006 . . . . . . A 32 PRO CB . 30324 1
312 . 1 1 32 32 PRO CG C 13 30.320 0.000 . . . . . . A 32 PRO CG . 30324 1
313 . 1 1 32 32 PRO CD C 13 53.330 0.003 . . . . . . A 32 PRO CD . 30324 1
314 . 1 1 33 33 TYR H H 1 7.883 0.001 . . . . . . A 33 TYR H . 30324 1
315 . 1 1 33 33 TYR HA H 1 4.454 0.004 . . . . . . A 33 TYR HA . 30324 1
316 . 1 1 33 33 TYR HB2 H 1 3.120 0.003 . . . . . . A 33 TYR HB2 . 30324 1
317 . 1 1 33 33 TYR HB3 H 1 2.831 0.003 . . . . . . A 33 TYR HB3 . 30324 1
318 . 1 1 33 33 TYR HD1 H 1 7.151 0.001 . . . . . . A 33 TYR HD1 . 30324 1
319 . 1 1 33 33 TYR HD2 H 1 7.151 0.001 . . . . . . A 33 TYR HD2 . 30324 1
320 . 1 1 33 33 TYR HE1 H 1 6.842 0.002 . . . . . . A 33 TYR HE1 . 30324 1
321 . 1 1 33 33 TYR HE2 H 1 6.842 0.002 . . . . . . A 33 TYR HE2 . 30324 1
322 . 1 1 33 33 TYR CA C 13 61.211 0.000 . . . . . . A 33 TYR CA . 30324 1
323 . 1 1 33 33 TYR CB C 13 41.255 0.002 . . . . . . A 33 TYR CB . 30324 1
324 . 1 1 33 33 TYR N N 15 118.768 0.000 . . . . . . A 33 TYR N . 30324 1
325 . 1 1 34 34 ASP H H 1 8.422 0.003 . . . . . . A 34 ASP H . 30324 1
326 . 1 1 34 34 ASP HA H 1 4.606 0.002 . . . . . . A 34 ASP HA . 30324 1
327 . 1 1 34 34 ASP HB2 H 1 2.837 0.008 . . . . . . A 34 ASP HB2 . 30324 1
328 . 1 1 34 34 ASP HB3 H 1 2.937 0.002 . . . . . . A 34 ASP HB3 . 30324 1
329 . 1 1 34 34 ASP CA C 13 55.732 0.000 . . . . . . A 34 ASP CA . 30324 1
330 . 1 1 34 34 ASP CB C 13 40.188 0.001 . . . . . . A 34 ASP CB . 30324 1
331 . 1 1 34 34 ASP N N 15 116.802 0.000 . . . . . . A 34 ASP N . 30324 1
332 . 1 1 35 35 VAL H H 1 7.652 0.001 . . . . . . A 35 VAL H . 30324 1
333 . 1 1 35 35 VAL HA H 1 4.482 0.004 . . . . . . A 35 VAL HA . 30324 1
334 . 1 1 35 35 VAL HB H 1 2.071 0.003 . . . . . . A 35 VAL HB . 30324 1
335 . 1 1 35 35 VAL HG11 H 1 0.876 0.004 . . . . . . A 35 VAL HG11 . 30324 1
336 . 1 1 35 35 VAL HG12 H 1 0.876 0.004 . . . . . . A 35 VAL HG12 . 30324 1
337 . 1 1 35 35 VAL HG13 H 1 0.876 0.004 . . . . . . A 35 VAL HG13 . 30324 1
338 . 1 1 35 35 VAL HG21 H 1 0.929 0.004 . . . . . . A 35 VAL HG21 . 30324 1
339 . 1 1 35 35 VAL HG22 H 1 0.929 0.004 . . . . . . A 35 VAL HG22 . 30324 1
340 . 1 1 35 35 VAL HG23 H 1 0.929 0.004 . . . . . . A 35 VAL HG23 . 30324 1
341 . 1 1 35 35 VAL CA C 13 62.225 0.000 . . . . . . A 35 VAL CA . 30324 1
342 . 1 1 35 35 VAL CB C 13 35.702 0.000 . . . . . . A 35 VAL CB . 30324 1
343 . 1 1 35 35 VAL CG1 C 13 22.861 0.000 . . . . . . A 35 VAL CG1 . 30324 1
344 . 1 1 35 35 VAL CG2 C 13 23.198 0.000 . . . . . . A 35 VAL CG2 . 30324 1
345 . 1 1 35 35 VAL N N 15 118.858 0.000 . . . . . . A 35 VAL N . 30324 1
346 . 1 1 36 36 PRO HA H 1 4.276 0.003 . . . . . . A 36 PRO HA . 30324 1
347 . 1 1 36 36 PRO HB2 H 1 1.667 0.003 . . . . . . A 36 PRO HB2 . 30324 1
348 . 1 1 36 36 PRO HB3 H 1 2.152 0.003 . . . . . . A 36 PRO HB3 . 30324 1
349 . 1 1 36 36 PRO HG3 H 1 1.939 0.001 . . . . . . A 36 PRO HG3 . 30324 1
350 . 1 1 36 36 PRO HD2 H 1 3.759 0.003 . . . . . . A 36 PRO HD2 . 30324 1
351 . 1 1 36 36 PRO HD3 H 1 3.656 0.005 . . . . . . A 36 PRO HD3 . 30324 1
352 . 1 1 36 36 PRO CA C 13 66.013 0.000 . . . . . . A 36 PRO CA . 30324 1
353 . 1 1 36 36 PRO CB C 13 34.599 0.011 . . . . . . A 36 PRO CB . 30324 1
354 . 1 1 36 36 PRO CG C 13 30.003 0.000 . . . . . . A 36 PRO CG . 30324 1
355 . 1 1 36 36 PRO CD C 13 53.534 0.003 . . . . . . A 36 PRO CD . 30324 1
356 . 1 1 37 37 ASP H H 1 8.256 0.001 . . . . . . A 37 ASP H . 30324 1
357 . 1 1 37 37 ASP HA H 1 4.483 0.007 . . . . . . A 37 ASP HA . 30324 1
358 . 1 1 37 37 ASP HB2 H 1 2.752 0.006 . . . . . . A 37 ASP HB2 . 30324 1
359 . 1 1 37 37 ASP HB3 H 1 2.834 0.007 . . . . . . A 37 ASP HB3 . 30324 1
360 . 1 1 37 37 ASP CA C 13 55.506 0.000 . . . . . . A 37 ASP CA . 30324 1
361 . 1 1 37 37 ASP CB C 13 40.232 0.001 . . . . . . A 37 ASP CB . 30324 1
362 . 1 1 37 37 ASP N N 15 117.257 0.000 . . . . . . A 37 ASP N . 30324 1
363 . 1 1 38 38 TYR H H 1 7.775 0.001 . . . . . . A 38 TYR H . 30324 1
364 . 1 1 38 38 TYR HA H 1 4.443 0.002 . . . . . . A 38 TYR HA . 30324 1
365 . 1 1 38 38 TYR HB2 H 1 3.003 0.002 . . . . . . A 38 TYR HB2 . 30324 1
366 . 1 1 38 38 TYR HB3 H 1 2.995 0.002 . . . . . . A 38 TYR HB3 . 30324 1
367 . 1 1 38 38 TYR HD1 H 1 7.056 0.001 . . . . . . A 38 TYR HD1 . 30324 1
368 . 1 1 38 38 TYR HD2 H 1 7.056 0.001 . . . . . . A 38 TYR HD2 . 30324 1
369 . 1 1 38 38 TYR HE1 H 1 6.792 0.003 . . . . . . A 38 TYR HE1 . 30324 1
370 . 1 1 38 38 TYR HE2 H 1 6.792 0.003 . . . . . . A 38 TYR HE2 . 30324 1
371 . 1 1 38 38 TYR CA C 13 60.583 0.000 . . . . . . A 38 TYR CA . 30324 1
372 . 1 1 38 38 TYR CB C 13 41.007 0.000 . . . . . . A 38 TYR CB . 30324 1
373 . 1 1 38 38 TYR N N 15 119.572 0.000 . . . . . . A 38 TYR N . 30324 1
374 . 1 1 39 39 ALA H H 1 8.157 0.001 . . . . . . A 39 ALA H . 30324 1
375 . 1 1 39 39 ALA HA H 1 4.287 0.001 . . . . . . A 39 ALA HA . 30324 1
376 . 1 1 39 39 ALA HB1 H 1 1.314 0.007 . . . . . . A 39 ALA HB1 . 30324 1
377 . 1 1 39 39 ALA HB2 H 1 1.314 0.007 . . . . . . A 39 ALA HB2 . 30324 1
378 . 1 1 39 39 ALA HB3 H 1 1.314 0.007 . . . . . . A 39 ALA HB3 . 30324 1
379 . 1 1 39 39 ALA CA C 13 55.165 0.000 . . . . . . A 39 ALA CA . 30324 1
380 . 1 1 39 39 ALA CB C 13 21.133 0.000 . . . . . . A 39 ALA CB . 30324 1
381 . 1 1 39 39 ALA N N 15 126.040 0.000 . . . . . . A 39 ALA N . 30324 1
stop_
save_