data_52460
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 52460
_Entry.Title
;
Chemical shift assignment for the N-terminally acetylated ORF6 C-terminal region from SARS-CoV-2
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-05-13
_Entry.Accession_date 2024-05-13
_Entry.Last_release_date 2024-05-16
_Entry.Original_release_date 2024-05-16
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_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 'Chemical shift assignment for the N-terminally acetylated 21-residue C-terminal region of ORF6 from SARS-CoV-2'
_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 Alice Pettitt . J. . . 52460
2 Vaibhav Shukla . K. . . 52460
3 Angelo Figueiredo . M. . . 52460
4 Lydia Newton . S. . . 52460
5 Stephen McCarthy . . . . 52460
6 Alethea Tabor . B. . . 52460
7 Gabriella Heller . T. . . 52460
8 Chris Lorenz . D. . . 52460
9 'D Flemming' Hansen . . . . 52460
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 52460
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 55 52460
'1H chemical shifts' 127 52460
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2024-11-29 2024-05-13 update BMRB 'update entry citation' 52460
1 . . 2024-10-22 2024-05-13 original author 'original release' 52460
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 52459 'ORF6 C-terminal region from SARS-CoV-2' 52460
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 52460
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 39340152
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
An integrative characterization of proline cis and trans conformers in a disordered peptide
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biophys. J.'
_Citation.Journal_name_full .
_Citation.Journal_volume 123
_Citation.Journal_issue 21
_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 3798
_Citation.Page_last 3811
_Citation.Year 2024
_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 Alice Pettitt . J. . . 52460 1
2 Vaibhav Shukla . K. . . 52460 1
3 Angelo Figueiredo . M. . . 52460 1
4 Lydia Newton . S. . . 52460 1
5 Stephen McCarthy . . . . 52460 1
6 Alethea Tabor . B. . . 52460 1
7 Gabriella Heller . T. . . 52460 1
8 Chris Lorenz . D. . . 52460 1
9 'D Flemming' Hansen . . . . 52460 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
ORF6 52460 1
SARS-CoV-2 52460 1
'intrinsically disordered proteins' 52460 1
'proline isomerisation' 52460 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 52460
_Assembly.ID 1
_Assembly.Name NAc-orf6-ctr
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 NAc-orf6-ctr 1 $entity_1 . . yes native no no . . . 52460 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 52460
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_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
;
SKSLTENKYSQLDEEQPMEI
D
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq 41-61
_Entity.Polymer_author_seq_details 'N-terminally acetylated'
_Entity.Ambiguous_conformational_states yes
_Entity.Ambiguous_chem_comp_sites yes
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 22
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'Binds to Rae1-Nup98 leading to suppression of the innate immune response.' 52460 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 . ACE . 52460 1
2 41 SER . 52460 1
3 42 LYS . 52460 1
4 43 SER . 52460 1
5 44 LEU . 52460 1
6 45 THR . 52460 1
7 46 GLU . 52460 1
8 47 ASN . 52460 1
9 48 LYS . 52460 1
10 49 TYR . 52460 1
11 50 SER . 52460 1
12 51 GLN . 52460 1
13 52 LEU . 52460 1
14 53 ASP . 52460 1
15 54 GLU . 52460 1
16 55 GLU . 52460 1
17 56 GLN . 52460 1
18 57 PRO . 52460 1
19 58 MET . 52460 1
20 59 GLU . 52460 1
21 60 ILE . 52460 1
22 61 ASP . 52460 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
. ACE 1 1 52460 1
. SER 2 2 52460 1
. LYS 3 3 52460 1
. SER 4 4 52460 1
. LEU 5 5 52460 1
. THR 6 6 52460 1
. GLU 7 7 52460 1
. ASN 8 8 52460 1
. LYS 9 9 52460 1
. TYR 10 10 52460 1
. SER 11 11 52460 1
. GLN 12 12 52460 1
. LEU 13 13 52460 1
. ASP 14 14 52460 1
. GLU 15 15 52460 1
. GLU 16 16 52460 1
. GLN 17 17 52460 1
. PRO 18 18 52460 1
. MET 19 19 52460 1
. GLU 20 20 52460 1
. ILE 21 21 52460 1
. ASP 22 22 52460 1
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 52460
_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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . orf6 'residues 41-61' 52460 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 52460
_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' . . . . . . . . . . . . . . .
;
Produced synthetically by GenScript Biotech UK Limited, Oxford, UK with a > 96.3% purity. N-terminally acetylated and unlabelled.
;
52460 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ACE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ACE
_Chem_comp.Entry_ID 52460
_Chem_comp.ID ACE
_Chem_comp.Provenance PDB
_Chem_comp.Name 'ACETYL GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code ACE
_Chem_comp.PDB_code ACE
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces ACU
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code ACE
_Chem_comp.Number_atoms_all 7
_Chem_comp.Number_atoms_nh 3
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C2 H4 O'
_Chem_comp.Formula_weight 44.053
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site EBI
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
CC=O SMILES CACTVS 3.341 52460 ACE
CC=O SMILES 'OpenEye OEToolkits' 1.5.0 52460 ACE
CC=O SMILES_CANONICAL CACTVS 3.341 52460 ACE
CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52460 ACE
IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 52460 ACE
InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 52460 ACE
O=CC SMILES ACDLabs 10.04 52460 ACE
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 52460 ACE
ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52460 ACE
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 52460 ACE
O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 52460 ACE
CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 52460 ACE
H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 52460 ACE
H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 52460 ACE
H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 52460 ACE
H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 52460 ACE
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB C O N N 1 . 52460 ACE
2 . SING C CH3 N N 2 . 52460 ACE
3 . SING C H N N 3 . 52460 ACE
4 . SING CH3 H1 N N 4 . 52460 ACE
5 . SING CH3 H2 N N 5 . 52460 ACE
6 . SING CH3 H3 N N 6 . 52460 ACE
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 52460
_Sample.ID 1
_Sample.Name NAc-orf6-ctr
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details 'Unlabelled NAc-orf6-ctr 25 mM HEPES buffer pH 6.9, 150 mM NaCl'
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '95% H2O/5% 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 NAc-orf6-ctr 'natural abundance' . . 1 $entity_1 . . 400 . . uM . . . . 52460 1
2 'HEPES buffer' 'natural abundance' . . . . . . 25 . . mM . . . . 52460 1
3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 52460 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 52460
_Sample_condition_list.ID 1
_Sample_condition_list.Name 'Standard sample conditions'
_Sample_condition_list.Details 'Same conditions used for all experiments'
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 150 . mM 52460 1
pH 6.9 . pH 52460 1
pressure 1 . atm 52460 1
temperature 288.15 . K 52460 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 52460
_Software.ID 1
_Software.Type .
_Software.Name NMRPipe
_Software.Version 8.7
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 52460 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 52460
_Software.ID 2
_Software.Type .
_Software.Name SPARKY
_Software.Version 3.190
_Software.DOI .
_Software.Details 'NMRFAM-SPARKY 1.470 powered by Sparky 3.190'
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 52460 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 52460
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name '14.1 T NMR spectrometer'
_NMR_spectrometer.Details 'Bruker NEO spectrometer with a TXO cryoprobe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 52460
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52460 1
2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52460 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 52460
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name 'NAc-orf6-ctr chemical shifts'
_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
C 13 DSS 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 52460 1
H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52460 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 52460
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'NAc-orf6-ctr chemical shift assignment'
_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-13C HSQC' . . . 52460 1
2 '2D 1H-1H TOCSY' . . . 52460 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $software_1 . . 52460 1
2 $software_2 . . 52460 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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 3 3 LYS HB2 H 1 1.869 . . . . . . . . 42 K HB2 . 52460 1
2 . 1 . 1 3 3 LYS HG2 H 1 1.447 . . . . . . . . 42 K HG2 . 52460 1
3 . 1 . 1 3 3 LYS HG3 H 1 1.447 . . . . . . . . 42 K HG3 . 52460 1
4 . 1 . 1 3 3 LYS HD2 H 1 1.681 . . . . . . . . 42 K HD2 . 52460 1
5 . 1 . 1 3 3 LYS HD3 H 1 1.681 . . . . . . . . 42 K HD3 . 52460 1
6 . 1 . 1 3 3 LYS CB C 13 32.93 . . . . . . . . 42 K CB . 52460 1
7 . 1 . 1 3 3 LYS CG C 13 24.74 . . . . . . . . 42 K CG . 52460 1
8 . 1 . 1 3 3 LYS CD C 13 28.91 . . . . . . . . 42 K CD . 52460 1
9 . 1 . 1 4 4 SER H H 1 8.38 . . . . . . . . 43 S HN . 52460 1
10 . 1 . 1 4 4 SER HA H 1 4.408 . . . . . . . . 43 S HA . 52460 1
11 . 1 . 1 4 4 SER HB2 H 1 3.853 . . . . . . . . 43 S HB2 . 52460 1
12 . 1 . 1 4 4 SER HB3 H 1 3.853 . . . . . . . . 43 S HB3 . 52460 1
13 . 1 . 1 4 4 SER CA C 13 58.29 . . . . . . . . 43 S CA . 52460 1
14 . 1 . 1 4 4 SER CB C 13 63.64 . . . . . . . . 43 S CB . 52460 1
15 . 1 . 1 5 5 LEU H H 1 8.441 . . . . . . . . 44 L HN . 52460 1
16 . 1 . 1 5 5 LEU HA H 1 4.402 . . . . . . . . 44 L HA . 52460 1
17 . 1 . 1 5 5 LEU HB2 H 1 1.691 . . . . . . . . 44 L HB2 . 52460 1
18 . 1 . 1 5 5 LEU HB3 H 1 1.72 . . . . . . . . 44 L HB3 . 52460 1
19 . 1 . 1 5 5 LEU HG H 1 1.663 . . . . . . . . 44 L HG . 52460 1
20 . 1 . 1 5 5 LEU HD11 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1
21 . 1 . 1 5 5 LEU HD12 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1
22 . 1 . 1 5 5 LEU HD13 H 1 0.877 . . . . . . . . 44 L HD1 . 52460 1
23 . 1 . 1 5 5 LEU HD21 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1
24 . 1 . 1 5 5 LEU HD22 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1
25 . 1 . 1 5 5 LEU HD23 H 1 0.935 . . . . . . . . 44 L HD2 . 52460 1
26 . 1 . 1 5 5 LEU CA C 13 55.7 . . . . . . . . 44 L CA . 52460 1
27 . 1 . 1 5 5 LEU CB C 13 42.19 . . . . . . . . 44 L CB . 52460 1
28 . 1 . 1 5 5 LEU CG C 13 27.04 . . . . . . . . 44 L CG . 52460 1
29 . 1 . 1 6 6 THR H H 1 8.115 . . . . . . . . 45 T HN . 52460 1
30 . 1 . 1 6 6 THR HA H 1 4.313 . . . . . . . . 45 T HA . 52460 1
31 . 1 . 1 6 6 THR HB H 1 4.226 . . . . . . . . 45 T HB . 52460 1
32 . 1 . 1 6 6 THR HG21 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1
33 . 1 . 1 6 6 THR HG22 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1
34 . 1 . 1 6 6 THR HG23 H 1 1.188 . . . . . . . . 45 T HG2 . 52460 1
35 . 1 . 1 6 6 THR CA C 13 61.9 . . . . . . . . 45 T CA . 52460 1
36 . 1 . 1 6 6 THR CB C 13 69.56 . . . . . . . . 45 T CB . 52460 1
37 . 1 . 1 6 6 THR CG2 C 13 21.57 . . . . . . . . 45 T CG2 . 52460 1
38 . 1 . 1 7 7 GLU H H 1 8.337 . . . . . . . . 46 E HN . 52460 1
39 . 1 . 1 7 7 GLU HA H 1 4.265 . . . . . . . . 46 E HA . 52460 1
40 . 1 . 1 7 7 GLU HB2 H 1 1.937 . . . . . . . . 46 E HB2 . 52460 1
41 . 1 . 1 7 7 GLU HB3 H 1 1.937 . . . . . . . . 46 E HB3 . 52460 1
42 . 1 . 1 7 7 GLU HG2 H 1 2.256 . . . . . . . . 46 E HG2 . 52460 1
43 . 1 . 1 7 7 GLU HG3 H 1 2.256 . . . . . . . . 46 E HG3 . 52460 1
44 . 1 . 1 7 7 GLU CA C 13 56.43 . . . . . . . . 46 E CA . 52460 1
45 . 1 . 1 7 7 GLU CB C 13 30.29 . . . . . . . . 46 E CB . 52460 1
46 . 1 . 1 8 8 ASN H H 1 8.497 . . . . . . . . 47 N HN . 52460 1
47 . 1 . 1 8 8 ASN HA H 1 4.655 . . . . . . . . 47 N HA . 52460 1
48 . 1 . 1 8 8 ASN HB2 H 1 2.764 . . . . . . . . 47 N HB2 . 52460 1
49 . 1 . 1 8 8 ASN HB3 H 1 2.764 . . . . . . . . 47 N HB3 . 52460 1
50 . 1 . 1 8 8 ASN CA C 13 53.16 . . . . . . . . 47 N CA . 52460 1
51 . 1 . 1 8 8 ASN CB C 13 38.73 . . . . . . . . 47 N CB . 52460 1
52 . 1 . 1 9 9 LYS H H 1 8.307 . . . . . . . . 48 K HN . 52460 1
53 . 1 . 1 9 9 LYS HA H 1 4.244 . . . . . . . . 48 K HA . 52460 1
54 . 1 . 1 9 9 LYS HB2 H 1 1.638 . . . . . . . . 48 K HB2 . 52460 1
55 . 1 . 1 9 9 LYS HB3 H 1 1.638 . . . . . . . . 48 K HB3 . 52460 1
56 . 1 . 1 9 9 LYS HG2 H 1 1.225 . . . . . . . . 48 K HG2 . 52460 1
57 . 1 . 1 9 9 LYS HG3 H 1 1.225 . . . . . . . . 48 K HG3 . 52460 1
58 . 1 . 1 9 9 LYS HD2 H 1 1.611 . . . . . . . . 48 K HD2 . 52460 1
59 . 1 . 1 9 9 LYS HD3 H 1 1.611 . . . . . . . . 48 K HD3 . 52460 1
60 . 1 . 1 9 9 LYS HE2 H 1 2.96 . . . . . . . . 48 K HE2 . 52460 1
61 . 1 . 1 9 9 LYS HE3 H 1 2.929 . . . . . . . . 48 K HE3 . 52460 1
62 . 1 . 1 9 9 LYS CA C 13 56.43 . . . . . . . . 48 K CA . 52460 1
63 . 1 . 1 9 9 LYS CB C 13 32.8 . . . . . . . . 48 K CB . 52460 1
64 . 1 . 1 9 9 LYS CG C 13 24.52 . . . . . . . . 48 K CG . 52460 1
65 . 1 . 1 9 9 LYS CD C 13 28.92 . . . . . . . . 48 K CD . 52460 1
66 . 1 . 1 9 9 LYS CE C 13 41.85 . . . . . . . . 48 K CE . 52460 1
67 . 1 . 1 10 10 TYR H H 1 8.239 . . . . . . . . 49 Y HN . 52460 1
68 . 1 . 1 10 10 TYR HA H 1 4.616 . . . . . . . . 49 Y HA . 52460 1
69 . 1 . 1 10 10 TYR HB2 H 1 3.122 . . . . . . . . 49 Y HB2 . 52460 1
70 . 1 . 1 10 10 TYR HB3 H 1 2.942 . . . . . . . . 49 Y HB3 . 52460 1
71 . 1 . 1 10 10 TYR CA C 13 57.77 . . . . . . . . 49 Y CA . 52460 1
72 . 1 . 1 10 10 TYR CB C 13 38.54 . . . . . . . . 49 Y CB . 52460 1
73 . 1 . 1 11 11 SER H H 1 8.183 . . . . . . . . 50 S HN . 52460 1
74 . 1 . 1 11 11 SER HA H 1 4.41 . . . . . . . . 50 S HA . 52460 1
75 . 1 . 1 11 11 SER HB2 H 1 3.838 . . . . . . . . 50 S HB2 . 52460 1
76 . 1 . 1 11 11 SER HB3 H 1 3.838 . . . . . . . . 50 S HB3 . 52460 1
77 . 1 . 1 11 11 SER CA C 13 58.29 . . . . . . . . 50 S CA . 52460 1
78 . 1 . 1 11 11 SER CB C 13 63.64 . . . . . . . . 50 S CB . 52460 1
79 . 1 . 1 12 12 GLN H H 1 8.438 . . . . . . . . 51 Q HN . 52460 1
80 . 1 . 1 12 12 GLN HA H 1 4.328 . . . . . . . . 51 Q HA . 52460 1
81 . 1 . 1 12 12 GLN HB2 H 1 2.112 . . . . . . . . 51 Q HB2 . 52460 1
82 . 1 . 1 12 12 GLN HB3 H 1 1.961 . . . . . . . . 51 Q HB3 . 52460 1
83 . 1 . 1 12 12 GLN HG2 H 1 2.363 . . . . . . . . 51 Q HG2 . 52460 1
84 . 1 . 1 12 12 GLN HG3 H 1 2.363 . . . . . . . . 51 Q HG3 . 52460 1
85 . 1 . 1 12 12 GLN CA C 13 56.03 . . . . . . . . 51 Q CA . 52460 1
86 . 1 . 1 12 12 GLN CB C 13 29.24 . . . . . . . . 51 Q CB . 52460 1
87 . 1 . 1 12 12 GLN CG C 13 33.76 . . . . . . . . 51 Q CG . 52460 1
88 . 1 . 1 13 13 LEU H H 1 8.274 . . . . . . . . 52 L HN . 52460 1
89 . 1 . 1 13 13 LEU HA H 1 4.322 . . . . . . . . 52 L HA . 52460 1
90 . 1 . 1 13 13 LEU HB2 H 1 1.622 . . . . . . . . 52 L HB2 . 52460 1
91 . 1 . 1 13 13 LEU HB3 H 1 1.622 . . . . . . . . 52 L HB3 . 52460 1
92 . 1 . 1 13 13 LEU HG H 1 1.631 . . . . . . . . 52 L HG . 52460 1
93 . 1 . 1 13 13 LEU HD11 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1
94 . 1 . 1 13 13 LEU HD12 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1
95 . 1 . 1 13 13 LEU HD13 H 1 0.916 . . . . . . . . 52 L HD1 . 52460 1
96 . 1 . 1 13 13 LEU HD21 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1
97 . 1 . 1 13 13 LEU HD22 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1
98 . 1 . 1 13 13 LEU HD23 H 1 0.916 . . . . . . . . 52 L HD2 . 52460 1
99 . 1 . 1 13 13 LEU CA C 13 55.27 . . . . . . . . 52 L CA . 52460 1
100 . 1 . 1 13 13 LEU CB C 13 42.23 . . . . . . . . 52 L CB . 52460 1
101 . 1 . 1 13 13 LEU CG C 13 27.04 . . . . . . . . 52 L CG . 52460 1
102 . 1 . 1 14 14 ASP H H 1 8.332 . . . . . . . . 53 D HN . 52460 1
103 . 1 . 1 14 14 ASP HA H 1 4.578 . . . . . . . . 53 D HA . 52460 1
104 . 1 . 1 14 14 ASP HB2 H 1 2.717 . . . . . . . . 53 D HB2 . 52460 1
105 . 1 . 1 14 14 ASP HB3 H 1 2.659 . . . . . . . . 53 D HB3 . 52460 1
106 . 1 . 1 14 14 ASP CA C 13 54.41 . . . . . . . . 53 D CA . 52460 1
107 . 1 . 1 14 14 ASP CB C 13 40.99 . . . . . . . . 53 D CB . 52460 1
108 . 1 . 1 15 15 GLU H H 1 8.293 . . . . . . . . 54 E HN . 52460 1
109 . 1 . 1 15 15 GLU HA H 1 4.265 . . . . . . . . 54 E HA . 52460 1
110 . 1 . 1 15 15 GLU HB2 H 1 1.978 . . . . . . . . 54 E HB2 . 52460 1
111 . 1 . 1 15 15 GLU HB3 H 1 1.978 . . . . . . . . 54 E HB3 . 52460 1
112 . 1 . 1 15 15 GLU HG2 H 1 2.25 . . . . . . . . 54 E HG2 . 52460 1
113 . 1 . 1 15 15 GLU HG3 H 1 2.25 . . . . . . . . 54 E HG3 . 52460 1
114 . 1 . 1 15 15 GLU CA C 13 56.43 . . . . . . . . 54 E CA . 52460 1
115 . 1 . 1 15 15 GLU CB C 13 30.27 . . . . . . . . 54 E CB . 52460 1
116 . 1 . 1 15 15 GLU CG C 13 36.14 . . . . . . . . 54 E CG . 52460 1
117 . 1 . 1 16 16 GLU H H 1 8.438 . . . . . . . . 55 E HN . 52460 1
118 . 1 . 1 16 16 GLU HA H 1 4.255 . . . . . . . . 55 E HA . 52460 1
119 . 1 . 1 16 16 GLU HB2 H 1 2.017 . . . . . . . . 55 E HB2 . 52460 1
120 . 1 . 1 16 16 GLU HB3 H 1 2.017 . . . . . . . . 55 E HB3 . 52460 1
121 . 1 . 1 16 16 GLU HG2 H 1 2.263 . . . . . . . . 55 E HG2 . 52460 1
122 . 1 . 1 16 16 GLU HG3 H 1 2.229 . . . . . . . . 55 E HG3 . 52460 1
123 . 1 . 1 16 16 GLU CA C 13 56.43 . . . . . . . . 55 E CA . 52460 1
124 . 1 . 1 16 16 GLU CB C 13 30.27 . . . . . . . . 55 E CB . 52460 1
125 . 1 . 1 16 16 GLU CG C 13 36.14 . . . . . . . . 55 E CG . 52460 1
126 . 1 . 1 17 17 GLN H H 1 8.454 . . . . . . . . 56 Q HN . 52460 1
127 . 1 . 1 17 17 GLN HA H 1 4.596 . . . . . . . . 56 Q HA . 52460 1
128 . 1 . 1 17 17 GLN HB2 H 1 2.093 . . . . . . . . 56 Q HB2 . 52460 1
129 . 1 . 1 17 17 GLN HB3 H 1 1.93 . . . . . . . . 56 Q HB3 . 52460 1
130 . 1 . 1 17 17 GLN HG2 H 1 2.385 . . . . . . . . 56 Q HG2 . 52460 1
131 . 1 . 1 17 17 GLN HG3 H 1 2.385 . . . . . . . . 56 Q HG3 . 52460 1
132 . 1 . 1 17 17 GLN CA C 13 53.39 . . . . . . . . 56 Q CA . 52460 1
133 . 1 . 1 17 17 GLN CB C 13 28.92 . . . . . . . . 56 Q CB . 52460 1
134 . 1 . 1 18 18 PRO HA H 1 4.427 . . . . . . . . 57 P HA . 52460 1
135 . 1 . 1 18 18 PRO HB2 H 1 2.292 . . . . . . . . 57 P HB2 . 52460 1
136 . 1 . 1 18 18 PRO HD2 H 1 3.777 . . . . . . . . 57 P HD2 . 52460 1
137 . 1 . 1 18 18 PRO HD3 H 1 3.648 . . . . . . . . 57 P HD3 . 52460 1
138 . 1 . 1 18 18 PRO CA C 13 63 . . . . . . . . 57 P CA . 52460 1
139 . 1 . 1 18 18 PRO CB C 13 32.16 . . . . . . . . 57 P CB . 52460 1
140 . 1 . 1 18 18 PRO CD C 13 50.66 . . . . . . . . 57 P CD . 52460 1
141 . 1 . 1 19 19 MET H H 1 8.526 . . . . . . . . 58 M HN . 52460 1
142 . 1 . 1 19 19 MET HA H 1 4.425 . . . . . . . . 58 M HA . 52460 1
143 . 1 . 1 19 19 MET HB2 H 1 2.029 . . . . . . . . 58 M HB2 . 52460 1
144 . 1 . 1 19 19 MET HB3 H 1 2.029 . . . . . . . . 58 M HB3 . 52460 1
145 . 1 . 1 19 19 MET HG2 H 1 2.611 . . . . . . . . 58 M HG2 . 52460 1
146 . 1 . 1 19 19 MET HG3 H 1 2.611 . . . . . . . . 58 M HG3 . 52460 1
147 . 1 . 1 19 19 MET HE1 H 1 2.032 . . . . . . . . 58 M HE . 52460 1
148 . 1 . 1 19 19 MET HE2 H 1 2.032 . . . . . . . . 58 M HE . 52460 1
149 . 1 . 1 19 19 MET HE3 H 1 2.032 . . . . . . . . 58 M HE . 52460 1
150 . 1 . 1 19 19 MET CA C 13 55.51 . . . . . . . . 58 M CA . 52460 1
151 . 1 . 1 19 19 MET CB C 13 33.29 . . . . . . . . 58 M CB . 52460 1
152 . 1 . 1 20 20 GLU H H 1 8.515 . . . . . . . . 59 E HN . 52460 1
153 . 1 . 1 20 20 GLU HA H 1 4.355 . . . . . . . . 59 E HA . 52460 1
154 . 1 . 1 20 20 GLU HB2 H 1 1.924 . . . . . . . . 59 E HB2 . 52460 1
155 . 1 . 1 20 20 GLU HB3 H 1 1.924 . . . . . . . . 59 E HB3 . 52460 1
156 . 1 . 1 20 20 GLU HG2 H 1 2.26 . . . . . . . . 59 E HG2 . 52460 1
157 . 1 . 1 20 20 GLU HG3 H 1 2.26 . . . . . . . . 59 E HG3 . 52460 1
158 . 1 . 1 20 20 GLU CA C 13 56.26 . . . . . . . . 59 E CA . 52460 1
159 . 1 . 1 20 20 GLU CB C 13 30.29 . . . . . . . . 59 E CB . 52460 1
160 . 1 . 1 20 20 GLU CG C 13 36.14 . . . . . . . . 59 E CG . 52460 1
161 . 1 . 1 21 21 ILE H H 1 8.292 . . . . . . . . 60 I HN . 52460 1
162 . 1 . 1 21 21 ILE HA H 1 4.224 . . . . . . . . 60 I HA . 52460 1
163 . 1 . 1 21 21 ILE HB H 1 1.892 . . . . . . . . 60 I HB . 52460 1
164 . 1 . 1 21 21 ILE HG12 H 1 1.442 . . . . . . . . 60 I HG12 . 52460 1
165 . 1 . 1 21 21 ILE HG13 H 1 1.187 . . . . . . . . 60 I HG13 . 52460 1
166 . 1 . 1 21 21 ILE HG21 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1
167 . 1 . 1 21 21 ILE HG22 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1
168 . 1 . 1 21 21 ILE HG23 H 1 0.919 . . . . . . . . 60 I HG2 . 52460 1
169 . 1 . 1 21 21 ILE HD11 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1
170 . 1 . 1 21 21 ILE HD12 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1
171 . 1 . 1 21 21 ILE HD13 H 1 0.886 . . . . . . . . 60 I HD1 . 52460 1
172 . 1 . 1 21 21 ILE CA C 13 60.88 . . . . . . . . 60 I CA . 52460 1
173 . 1 . 1 21 21 ILE CB C 13 39.24 . . . . . . . . 60 I CB . 52460 1
174 . 1 . 1 21 21 ILE CG1 C 13 26.89 . . . . . . . . 60 I CG1 . 52460 1
175 . 1 . 1 21 21 ILE CG2 C 13 17.58 . . . . . . . . 60 I CG2 . 52460 1
176 . 1 . 1 21 21 ILE CD1 C 13 13.02 . . . . . . . . 60 I CD1 . 52460 1
177 . 1 . 1 22 22 ASP H H 1 8.041 . . . . . . . . 61 D HN . 52460 1
178 . 1 . 1 22 22 ASP HA H 1 4.354 . . . . . . . . 61 D HA . 52460 1
179 . 1 . 1 22 22 ASP HB2 H 1 2.615 . . . . . . . . 61 D HB2 . 52460 1
180 . 1 . 1 22 22 ASP HB3 H 1 2.569 . . . . . . . . 61 D HB3 . 52460 1
181 . 1 . 1 22 22 ASP CA C 13 56.03 . . . . . . . . 61 D CA . 52460 1
182 . 1 . 1 22 22 ASP CB C 13 42.02 . . . . . . . . 61 D CB . 52460 1
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