data_31167
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31167
_Entry.Title
;
Structure of the human CD33 transmembrane domain
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-04-16
_Entry.Accession_date 2024-04-16
_Entry.Last_release_date 2024-04-25
_Entry.Original_release_date 2024-04-25
_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 NMR'
_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 T. Ulmer T. S. . . 31167
2 H. Vu H. N. . . 31167
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
CD33 . 31167
'SUGAR BINDING PROTEIN' . 31167
Siglec . 31167
lectin . 31167
receptor . 31167
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31167
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 118 31167
'15N chemical shifts' 41 31167
'1H chemical shifts' 41 31167
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 . . 2025-03-20 . original BMRB . 31167
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 9BET 'BMRB Entry Tracking System' 31167
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31167
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Molecular basis of human CD33 function and implications for the Siglec family
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_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 H. Vu H. N. . . 31167 1
2 A. Situ A. J. . . 31167 1
3 M. Qian M. . . . 31167 1
4 T. Ulmer T. S. . . 31167 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31167
_Assembly.ID 1
_Assembly.Name 'Myeloid cell surface antigen CD33'
_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 .
_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 unit_1 1 $entity_1 A A yes . . . . . . 31167 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31167
_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 A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GQETRAGVVHGAIGGAGVTA
LLALCLCLIFFIVKTHRRKA
AR
;
_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 42
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state .
_Entity.Src_method man
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 4384.272
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'Sialic acid-binding Ig-like lectin 3' common 31167 1
Siglec-3 common 31167 1
gp67 common 31167 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
1 250 GLY . 31167 1
2 251 GLN . 31167 1
3 252 GLU . 31167 1
4 253 THR . 31167 1
5 254 ARG . 31167 1
6 255 ALA . 31167 1
7 256 GLY . 31167 1
8 257 VAL . 31167 1
9 258 VAL . 31167 1
10 259 HIS . 31167 1
11 260 GLY . 31167 1
12 261 ALA . 31167 1
13 262 ILE . 31167 1
14 263 GLY . 31167 1
15 264 GLY . 31167 1
16 265 ALA . 31167 1
17 266 GLY . 31167 1
18 267 VAL . 31167 1
19 268 THR . 31167 1
20 269 ALA . 31167 1
21 270 LEU . 31167 1
22 271 LEU . 31167 1
23 272 ALA . 31167 1
24 273 LEU . 31167 1
25 274 CYS . 31167 1
26 275 LEU . 31167 1
27 276 CYS . 31167 1
28 277 LEU . 31167 1
29 278 ILE . 31167 1
30 279 PHE . 31167 1
31 280 PHE . 31167 1
32 281 ILE . 31167 1
33 282 VAL . 31167 1
34 283 LYS . 31167 1
35 284 THR . 31167 1
36 285 HIS . 31167 1
37 286 ARG . 31167 1
38 287 ARG . 31167 1
39 288 LYS . 31167 1
40 289 ALA . 31167 1
41 290 ALA . 31167 1
42 291 ARG . 31167 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 31167 1
. GLN 2 2 31167 1
. GLU 3 3 31167 1
. THR 4 4 31167 1
. ARG 5 5 31167 1
. ALA 6 6 31167 1
. GLY 7 7 31167 1
. VAL 8 8 31167 1
. VAL 9 9 31167 1
. HIS 10 10 31167 1
. GLY 11 11 31167 1
. ALA 12 12 31167 1
. ILE 13 13 31167 1
. GLY 14 14 31167 1
. GLY 15 15 31167 1
. ALA 16 16 31167 1
. GLY 17 17 31167 1
. VAL 18 18 31167 1
. THR 19 19 31167 1
. ALA 20 20 31167 1
. LEU 21 21 31167 1
. LEU 22 22 31167 1
. ALA 23 23 31167 1
. LEU 24 24 31167 1
. CYS 25 25 31167 1
. LEU 26 26 31167 1
. CYS 27 27 31167 1
. LEU 28 28 31167 1
. ILE 29 29 31167 1
. PHE 30 30 31167 1
. PHE 31 31 31167 1
. ILE 32 32 31167 1
. VAL 33 33 31167 1
. LYS 34 34 31167 1
. THR 35 35 31167 1
. HIS 36 36 31167 1
. ARG 37 37 31167 1
. ARG 38 38 31167 1
. LYS 39 39 31167 1
. ALA 40 40 31167 1
. ALA 41 41 31167 1
. ARG 42 42 31167 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 31167
_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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CD33, SIGLEC3' . 31167 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 31167
_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 . 'recombinant technology' "Escherichia coli 'BL21-Gold(DE3)pLysS AG'" . . 866768 . . . . . . . . . . . . 31167 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31167
_Sample.ID 1
_Sample.Name .
_Sample.Type bicelle
_Sample.Sub_type .
_Sample.Details
;
350 mM 1,2-dihexanoyl-sn-glycero-3-phosphocholine,
105 mM 1,2-dimyristoyl-sn-glycero-3-phosphocholine,
25 mM HEPES, 1.0 mM [U-100% 13C; U-100% 15N; U-80% 2H] CD33(Gln251-Arg291),
93% H2O/7% D2O
;
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '93% H2O/7% 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 1,2-dihexanoyl-sn-glycero-3-phosphocholine none . . . . . . 350 . . mM . . . . 31167 1
2 1,2-dimyristoyl-sn-glycero-3-phosphocholine none . . . . . . 105 . . mM . . . . 31167 1
3 HEPES none . . . . . . 25 . . mM . . . . 31167 1
4 CD33(Gln251-Arg291) '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 1.0 . . mM . . . . 31167 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 31167
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 25 . mM 31167 1
pH 7.4 . pH 31167 1
pressure 1 . atm 31167 1
temperature 308.2 . K 31167 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31167
_Software.ID 1
_Software.Type .
_Software.Name CARA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Keller and Wuthrich' . . 31167 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 31167 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31167
_Software.ID 2
_Software.Type .
_Software.Name 'X-PLOR NIH'
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 31167 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 31167 2
'structure calculation' . 31167 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 31167
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 31167
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
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 . 700 . . . 31167 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 31167
_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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31167 1
2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31167 1
3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31167 1
4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31167 1
5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31167 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 31167
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_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 protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31167 1
H 1 water 'methyl protons' . . . . ppm 4.675 internal direct 1 . . . . . 31167 1
N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31167 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 31167
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_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-15N HSQC' . . . 31167 1
2 '3D HNCA' . . . 31167 1
3 '3D HNCACB' . . . 31167 1
4 '3D 1H-15N NOESY' . . . 31167 1
5 '3D HN(CA)CO' . . . 31167 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 2 2 GLN H H 1 8.615 0.020 . 1 . . . . A 251 GLN H . 31167 1
2 . 1 . 1 2 2 GLN C C 13 175.851 0.3 . 1 . . . . A 251 GLN C . 31167 1
3 . 1 . 1 2 2 GLN CA C 13 55.548 0.3 . 1 . . . . A 251 GLN CA . 31167 1
4 . 1 . 1 2 2 GLN CB C 13 28.534 0.3 . 1 . . . . A 251 GLN CB . 31167 1
5 . 1 . 1 2 2 GLN N N 15 120.491 0.3 . 1 . . . . A 251 GLN N . 31167 1
6 . 1 . 1 3 3 GLU H H 1 8.634 0.020 . 1 . . . . A 252 GLU H . 31167 1
7 . 1 . 1 3 3 GLU C C 13 176.436 0.3 . 1 . . . . A 252 GLU C . 31167 1
8 . 1 . 1 3 3 GLU CA C 13 55.994 0.3 . 1 . . . . A 252 GLU CA . 31167 1
9 . 1 . 1 3 3 GLU CB C 13 28.506 0.3 . 1 . . . . A 252 GLU CB . 31167 1
10 . 1 . 1 3 3 GLU N N 15 122.803 0.3 . 1 . . . . A 252 GLU N . 31167 1
11 . 1 . 1 4 4 THR H H 1 8.144 0.020 . 1 . . . . A 253 THR H . 31167 1
12 . 1 . 1 4 4 THR C C 13 174.492 0.3 . 1 . . . . A 253 THR C . 31167 1
13 . 1 . 1 4 4 THR CA C 13 61.483 0.3 . 1 . . . . A 253 THR CA . 31167 1
14 . 1 . 1 4 4 THR CB C 13 69.217 0.3 . 1 . . . . A 253 THR CB . 31167 1
15 . 1 . 1 4 4 THR N N 15 116.490 0.3 . 1 . . . . A 253 THR N . 31167 1
16 . 1 . 1 5 5 ARG H H 1 8.314 0.020 . 1 . . . . A 254 ARG H . 31167 1
17 . 1 . 1 5 5 ARG C C 13 175.863 0.3 . 1 . . . . A 254 ARG C . 31167 1
18 . 1 . 1 5 5 ARG CA C 13 55.659 0.3 . 1 . . . . A 254 ARG CA . 31167 1
19 . 1 . 1 5 5 ARG CB C 13 29.676 0.3 . 1 . . . . A 254 ARG CB . 31167 1
20 . 1 . 1 5 5 ARG N N 15 123.959 0.3 . 1 . . . . A 254 ARG N . 31167 1
21 . 1 . 1 6 6 ALA H H 1 8.239 0.020 . 1 . . . . A 255 ALA H . 31167 1
22 . 1 . 1 6 6 ALA C C 13 178.064 0.3 . 1 . . . . A 255 ALA C . 31167 1
23 . 1 . 1 6 6 ALA CA C 13 52.176 0.3 . 1 . . . . A 255 ALA CA . 31167 1
24 . 1 . 1 6 6 ALA CB C 13 18.363 0.3 . 1 . . . . A 255 ALA CB . 31167 1
25 . 1 . 1 6 6 ALA N N 15 125.203 0.3 . 1 . . . . A 255 ALA N . 31167 1
26 . 1 . 1 7 7 GLY H H 1 8.226 0.020 . 1 . . . . A 256 GLY H . 31167 1
27 . 1 . 1 7 7 GLY C C 13 174.102 0.3 . 1 . . . . A 256 GLY C . 31167 1
28 . 1 . 1 7 7 GLY CA C 13 44.806 0.3 . 1 . . . . A 256 GLY CA . 31167 1
29 . 1 . 1 7 7 GLY N N 15 108.311 0.3 . 1 . . . . A 256 GLY N . 31167 1
30 . 1 . 1 8 8 VAL H H 1 7.899 0.020 . 1 . . . . A 257 VAL H . 31167 1
31 . 1 . 1 8 8 VAL C C 13 176.124 0.3 . 1 . . . . A 257 VAL C . 31167 1
32 . 1 . 1 8 8 VAL CA C 13 62.068 0.3 . 1 . . . . A 257 VAL CA . 31167 1
33 . 1 . 1 8 8 VAL CB C 13 31.599 0.3 . 1 . . . . A 257 VAL CB . 31167 1
34 . 1 . 1 8 8 VAL N N 15 119.780 0.3 . 1 . . . . A 257 VAL N . 31167 1
35 . 1 . 1 9 9 VAL H H 1 8.056 0.020 . 1 . . . . A 258 VAL H . 31167 1
36 . 1 . 1 9 9 VAL C C 13 175.796 0.3 . 1 . . . . A 258 VAL C . 31167 1
37 . 1 . 1 9 9 VAL CA C 13 61.984 0.3 . 1 . . . . A 258 VAL CA . 31167 1
38 . 1 . 1 9 9 VAL CB C 13 31.516 0.3 . 1 . . . . A 258 VAL CB . 31167 1
39 . 1 . 1 9 9 VAL N N 15 122.981 0.3 . 1 . . . . A 258 VAL N . 31167 1
40 . 1 . 1 10 10 HIS H H 1 8.446 0.020 . 1 . . . . A 259 HIS H . 31167 1
41 . 1 . 1 10 10 HIS C C 13 174.804 0.3 . 1 . . . . A 259 HIS C . 31167 1
42 . 1 . 1 10 10 HIS CA C 13 54.963 0.3 . 1 . . . . A 259 HIS CA . 31167 1
43 . 1 . 1 10 10 HIS CB C 13 28.423 0.3 . 1 . . . . A 259 HIS CB . 31167 1
44 . 1 . 1 10 10 HIS N N 15 121.825 0.3 . 1 . . . . A 259 HIS N . 31167 1
45 . 1 . 1 11 11 GLY H H 1 8.364 0.020 . 1 . . . . A 260 GLY H . 31167 1
46 . 1 . 1 11 11 GLY C C 13 173.472 0.3 . 1 . . . . A 260 GLY C . 31167 1
47 . 1 . 1 11 11 GLY CA C 13 44.806 0.3 . 1 . . . . A 260 GLY CA . 31167 1
48 . 1 . 1 11 11 GLY N N 15 109.911 0.3 . 1 . . . . A 260 GLY N . 31167 1
49 . 1 . 1 12 12 ALA H H 1 8.157 0.020 . 1 . . . . A 261 ALA H . 31167 1
50 . 1 . 1 12 12 ALA C C 13 177.590 0.3 . 1 . . . . A 261 ALA C . 31167 1
51 . 1 . 1 12 12 ALA CA C 13 52.274 0.3 . 1 . . . . A 261 ALA CA . 31167 1
52 . 1 . 1 12 12 ALA CB C 13 18.698 0.3 . 1 . . . . A 261 ALA CB . 31167 1
53 . 1 . 1 12 12 ALA N N 15 123.603 0.3 . 1 . . . . A 261 ALA N . 31167 1
54 . 1 . 1 13 13 ILE H H 1 8.041 0.020 . 1 . . . . A 262 ILE H . 31167 1
55 . 1 . 1 13 13 ILE C C 13 175.874 0.3 . 1 . . . . A 262 ILE C . 31167 1
56 . 1 . 1 13 13 ILE CA C 13 61.023 0.3 . 1 . . . . A 262 ILE CA . 31167 1
57 . 1 . 1 13 13 ILE CB C 13 37.757 0.3 . 1 . . . . A 262 ILE CB . 31167 1
58 . 1 . 1 13 13 ILE N N 15 118.031 0.3 . 1 . . . . A 262 ILE N . 31167 1
59 . 1 . 1 14 14 GLY H H 1 8.245 0.020 . 1 . . . . A 263 GLY H . 31167 1
60 . 1 . 1 14 14 GLY C C 13 174.419 0.3 . 1 . . . . A 263 GLY C . 31167 1
61 . 1 . 1 14 14 GLY CA C 13 44.681 0.3 . 1 . . . . A 263 GLY CA . 31167 1
62 . 1 . 1 14 14 GLY N N 15 111.156 0.3 . 1 . . . . A 263 GLY N . 31167 1
63 . 1 . 1 15 15 GLY H H 1 8.471 0.020 . 1 . . . . A 264 GLY H . 31167 1
64 . 1 . 1 15 15 GLY C C 13 175.757 0.3 . 1 . . . . A 264 GLY C . 31167 1
65 . 1 . 1 15 15 GLY CA C 13 46.004 0.3 . 1 . . . . A 264 GLY CA . 31167 1
66 . 1 . 1 15 15 GLY N N 15 108.578 0.3 . 1 . . . . A 264 GLY N . 31167 1
67 . 1 . 1 16 16 ALA H H 1 8.710 0.020 . 1 . . . . A 265 ALA H . 31167 1
68 . 1 . 1 16 16 ALA C C 13 178.983 0.3 . 1 . . . . A 265 ALA C . 31167 1
69 . 1 . 1 16 16 ALA CA C 13 54.419 0.3 . 1 . . . . A 265 ALA CA . 31167 1
70 . 1 . 1 16 16 ALA CB C 13 17.722 0.3 . 1 . . . . A 265 ALA CB . 31167 1
71 . 1 . 1 16 16 ALA N N 15 125.470 0.3 . 1 . . . . A 265 ALA N . 31167 1
72 . 1 . 1 17 17 GLY H H 1 8.421 0.020 . 1 . . . . A 266 GLY H . 31167 1
73 . 1 . 1 17 17 GLY C C 13 175.266 0.3 . 1 . . . . A 266 GLY C . 31167 1
74 . 1 . 1 17 17 GLY CA C 13 46.673 0.3 . 1 . . . . A 266 GLY CA . 31167 1
75 . 1 . 1 17 17 GLY N N 15 106.888 0.3 . 1 . . . . A 266 GLY N . 31167 1
76 . 1 . 1 18 18 VAL H H 1 8.182 0.020 . 1 . . . . A 267 VAL H . 31167 1
77 . 1 . 1 18 18 VAL C C 13 177.384 0.3 . 1 . . . . A 267 VAL C . 31167 1
78 . 1 . 1 18 18 VAL CA C 13 66.164 0.3 . 1 . . . . A 267 VAL CA . 31167 1
79 . 1 . 1 18 18 VAL CB C 13 30.485 0.3 . 1 . . . . A 267 VAL CB . 31167 1
80 . 1 . 1 18 18 VAL N N 15 120.847 0.3 . 1 . . . . A 267 VAL N . 31167 1
81 . 1 . 1 19 19 THR H H 1 7.994 0.020 . 1 . . . . A 268 THR H . 31167 1
82 . 1 . 1 19 19 THR C C 13 175.904 0.3 . 1 . . . . A 268 THR C . 31167 1
83 . 1 . 1 19 19 THR CA C 13 67.251 0.3 . 1 . . . . A 268 THR CA . 31167 1
84 . 1 . 1 19 19 THR CB C 13 66.734 0.3 . 1 . . . . A 268 THR CB . 31167 1
85 . 1 . 1 19 19 THR N N 15 116.935 0.3 . 1 . . . . A 268 THR N . 31167 1
86 . 1 . 1 20 20 ALA H H 1 8.163 0.020 . 1 . . . . A 269 ALA H . 31167 1
87 . 1 . 1 20 20 ALA C C 13 178.805 0.3 . 1 . . . . A 269 ALA C . 31167 1
88 . 1 . 1 20 20 ALA CA C 13 54.963 0.3 . 1 . . . . A 269 ALA CA . 31167 1
89 . 1 . 1 20 20 ALA CB C 13 17.305 0.3 . 1 . . . . A 269 ALA CB . 31167 1
90 . 1 . 1 20 20 ALA N N 15 122.803 0.3 . 1 . . . . A 269 ALA N . 31167 1
91 . 1 . 1 21 21 LEU H H 1 8.025 0.020 . 1 . . . . A 270 LEU H . 31167 1
92 . 1 . 1 21 21 LEU C C 13 179.161 0.3 . 1 . . . . A 270 LEU C . 31167 1
93 . 1 . 1 21 21 LEU CA C 13 57.610 0.3 . 1 . . . . A 270 LEU CA . 31167 1
94 . 1 . 1 21 21 LEU CB C 13 40.544 0.3 . 1 . . . . A 270 LEU CB . 31167 1
95 . 1 . 1 21 21 LEU N N 15 117.646 0.3 . 1 . . . . A 270 LEU N . 31167 1
96 . 1 . 1 22 22 LEU H H 1 8.521 0.020 . 1 . . . . A 271 LEU H . 31167 1
97 . 1 . 1 22 22 LEU C C 13 178.504 0.3 . 1 . . . . A 271 LEU C . 31167 1
98 . 1 . 1 22 22 LEU CA C 13 57.916 0.3 . 1 . . . . A 271 LEU CA . 31167 1
99 . 1 . 1 22 22 LEU CB C 13 40.404 0.3 . 1 . . . . A 271 LEU CB . 31167 1
100 . 1 . 1 22 22 LEU N N 15 120.313 0.3 . 1 . . . . A 271 LEU N . 31167 1
101 . 1 . 1 23 23 ALA H H 1 8.483 0.020 . 1 . . . . A 272 ALA H . 31167 1
102 . 1 . 1 23 23 ALA C C 13 179.429 0.3 . 1 . . . . A 272 ALA C . 31167 1
103 . 1 . 1 23 23 ALA CA C 13 55.158 0.3 . 1 . . . . A 272 ALA CA . 31167 1
104 . 1 . 1 23 23 ALA CB C 13 16.942 0.3 . 1 . . . . A 272 ALA CB . 31167 1
105 . 1 . 1 23 23 ALA N N 15 121.025 0.3 . 1 . . . . A 272 ALA N . 31167 1
106 . 1 . 1 24 24 LEU H H 1 8.352 0.020 . 1 . . . . A 273 LEU H . 31167 1
107 . 1 . 1 24 24 LEU C C 13 178.615 0.3 . 1 . . . . A 273 LEU C . 31167 1
108 . 1 . 1 24 24 LEU CA C 13 58.014 0.3 . 1 . . . . A 273 LEU CA . 31167 1
109 . 1 . 1 24 24 LEU CB C 13 40.460 0.3 . 1 . . . . A 273 LEU CB . 31167 1
110 . 1 . 1 24 24 LEU N N 15 118.802 0.3 . 1 . . . . A 273 LEU N . 31167 1
111 . 1 . 1 25 25 CYS H H 1 8.308 0.020 . 1 . . . . A 274 CYS H . 31167 1
112 . 1 . 1 25 25 CYS C C 13 176.659 0.3 . 1 . . . . A 274 CYS C . 31167 1
113 . 1 . 1 25 25 CYS CA C 13 64.339 0.3 . 1 . . . . A 274 CYS CA . 31167 1
114 . 1 . 1 25 25 CYS CB C 13 26.416 0.3 . 1 . . . . A 274 CYS CB . 31167 1
115 . 1 . 1 25 25 CYS N N 15 117.113 0.3 . 1 . . . . A 274 CYS N . 31167 1
116 . 1 . 1 26 26 LEU H H 1 8.356 0.020 . 1 . . . . A 275 LEU H . 31167 1
117 . 1 . 1 26 26 LEU C C 13 178.236 0.3 . 1 . . . . A 275 LEU C . 31167 1
118 . 1 . 1 26 26 LEU CA C 13 57.888 0.3 . 1 . . . . A 275 LEU CA . 31167 1
119 . 1 . 1 26 26 LEU CB C 13 40.265 0.3 . 1 . . . . A 275 LEU CB . 31167 1
120 . 1 . 1 26 26 LEU N N 15 118.913 0.3 . 1 . . . . A 275 LEU N . 31167 1
121 . 1 . 1 27 27 CYS H H 1 8.126 0.020 . 1 . . . . A 276 CYS H . 31167 1
122 . 1 . 1 27 27 CYS C C 13 176.319 0.3 . 1 . . . . A 276 CYS C . 31167 1
123 . 1 . 1 27 27 CYS CA C 13 63.977 0.3 . 1 . . . . A 276 CYS CA . 31167 1
124 . 1 . 1 27 27 CYS CB C 13 26.416 0.3 . 1 . . . . A 276 CYS CB . 31167 1
125 . 1 . 1 27 27 CYS N N 15 117.113 0.3 . 1 . . . . A 276 CYS N . 31167 1
126 . 1 . 1 28 28 LEU H H 1 8.163 0.020 . 1 . . . . A 277 LEU H . 31167 1
127 . 1 . 1 28 28 LEU C C 13 178.337 0.3 . 1 . . . . A 277 LEU C . 31167 1
128 . 1 . 1 28 28 LEU CA C 13 58.014 0.3 . 1 . . . . A 277 LEU CA . 31167 1
129 . 1 . 1 28 28 LEU CB C 13 40.432 0.3 . 1 . . . . A 277 LEU CB . 31167 1
130 . 1 . 1 28 28 LEU N N 15 119.158 0.3 . 1 . . . . A 277 LEU N . 31167 1
131 . 1 . 1 29 29 ILE H H 1 8.213 0.020 . 1 . . . . A 278 ILE H . 31167 1
132 . 1 . 1 29 29 ILE C C 13 177.122 0.3 . 1 . . . . A 278 ILE C . 31167 1
133 . 1 . 1 29 29 ILE CA C 13 65.203 0.3 . 1 . . . . A 278 ILE CA . 31167 1
134 . 1 . 1 29 29 ILE CB C 13 36.448 0.3 . 1 . . . . A 278 ILE CB . 31167 1
135 . 1 . 1 29 29 ILE N N 15 118.269 0.3 . 1 . . . . A 278 ILE N . 31167 1
136 . 1 . 1 30 30 PHE H H 1 8.350 0.020 . 1 . . . . A 279 PHE H . 31167 1
137 . 1 . 1 30 30 PHE C C 13 176.670 0.3 . 1 . . . . A 279 PHE C . 31167 1
138 . 1 . 1 30 30 PHE CA C 13 61.330 0.3 . 1 . . . . A 279 PHE CA . 31167 1
139 . 1 . 1 30 30 PHE CB C 13 38.231 0.3 . 1 . . . . A 279 PHE CB . 31167 1
140 . 1 . 1 30 30 PHE N N 15 119.203 0.3 . 1 . . . . A 279 PHE N . 31167 1
141 . 1 . 1 31 31 PHE H H 1 8.345 0.020 . 1 . . . . A 280 PHE H . 31167 1
142 . 1 . 1 31 31 PHE C C 13 178.275 0.3 . 1 . . . . A 280 PHE C . 31167 1
143 . 1 . 1 31 31 PHE CA C 13 61.399 0.3 . 1 . . . . A 280 PHE CA . 31167 1
144 . 1 . 1 31 31 PHE CB C 13 38.482 0.3 . 1 . . . . A 280 PHE CB . 31167 1
145 . 1 . 1 31 31 PHE N N 15 117.913 0.3 . 1 . . . . A 280 PHE N . 31167 1
146 . 1 . 1 32 32 ILE H H 1 8.477 0.020 . 1 . . . . A 281 ILE H . 31167 1
147 . 1 . 1 32 32 ILE C C 13 177.947 0.3 . 1 . . . . A 281 ILE C . 31167 1
148 . 1 . 1 32 32 ILE CA C 13 64.799 0.3 . 1 . . . . A 281 ILE CA . 31167 1
149 . 1 . 1 32 32 ILE CB C 13 36.810 0.3 . 1 . . . . A 281 ILE CB . 31167 1
150 . 1 . 1 32 32 ILE N N 15 121.558 0.3 . 1 . . . . A 281 ILE N . 31167 1
151 . 1 . 1 33 33 VAL H H 1 8.370 0.020 . 1 . . . . A 282 VAL H . 31167 1
152 . 1 . 1 33 33 VAL C C 13 178.086 0.3 . 1 . . . . A 282 VAL C . 31167 1
153 . 1 . 1 33 33 VAL CA C 13 66.011 0.3 . 1 . . . . A 282 VAL CA . 31167 1
154 . 1 . 1 33 33 VAL CB C 13 30.485 0.3 . 1 . . . . A 282 VAL CB . 31167 1
155 . 1 . 1 33 33 VAL N N 15 119.869 0.3 . 1 . . . . A 282 VAL N . 31167 1
156 . 1 . 1 34 34 LYS H H 1 8.188 0.020 . 1 . . . . A 283 LYS H . 31167 1
157 . 1 . 1 34 34 LYS C C 13 178.626 0.3 . 1 . . . . A 283 LYS C . 31167 1
158 . 1 . 1 34 34 LYS CA C 13 58.014 0.3 . 1 . . . . A 283 LYS CA . 31167 1
159 . 1 . 1 34 34 LYS CB C 13 30.986 0.3 . 1 . . . . A 283 LYS CB . 31167 1
160 . 1 . 1 34 34 LYS N N 15 118.713 0.3 . 1 . . . . A 283 LYS N . 31167 1
161 . 1 . 1 35 35 THR H H 1 7.655 0.020 . 1 . . . . A 284 THR H . 31167 1
162 . 1 . 1 35 35 THR C C 13 175.484 0.3 . 1 . . . . A 284 THR C . 31167 1
163 . 1 . 1 35 35 THR CA C 13 63.782 0.3 . 1 . . . . A 284 THR CA . 31167 1
164 . 1 . 1 35 35 THR CB C 13 68.882 0.3 . 1 . . . . A 284 THR CB . 31167 1
165 . 1 . 1 35 35 THR N N 15 110.445 0.3 . 1 . . . . A 284 THR N . 31167 1
166 . 1 . 1 36 36 HIS H H 1 7.918 0.020 . 1 . . . . A 285 HIS H . 31167 1
167 . 1 . 1 36 36 HIS C C 13 174.720 0.3 . 1 . . . . A 285 HIS C . 31167 1
168 . 1 . 1 36 36 HIS CA C 13 56.676 0.3 . 1 . . . . A 285 HIS CA . 31167 1
169 . 1 . 1 36 36 HIS CB C 13 27.670 0.3 . 1 . . . . A 285 HIS CB . 31167 1
170 . 1 . 1 36 36 HIS N N 15 120.225 0.3 . 1 . . . . A 285 HIS N . 31167 1
171 . 1 . 1 37 37 ARG H H 1 7.906 0.020 . 1 . . . . A 286 ARG H . 31167 1
172 . 1 . 1 37 37 ARG C C 13 176.370 0.3 . 1 . . . . A 286 ARG C . 31167 1
173 . 1 . 1 37 37 ARG CA C 13 56.216 0.3 . 1 . . . . A 286 ARG CA . 31167 1
174 . 1 . 1 37 37 ARG CB C 13 29.509 0.3 . 1 . . . . A 286 ARG CB . 31167 1
175 . 1 . 1 37 37 ARG N N 15 120.669 0.3 . 1 . . . . A 286 ARG N . 31167 1
176 . 1 . 1 38 38 ARG H H 1 8.013 0.020 . 1 . . . . A 287 ARG H . 31167 1
177 . 1 . 1 38 38 ARG C C 13 176.409 0.3 . 1 . . . . A 287 ARG C . 31167 1
178 . 1 . 1 38 38 ARG CA C 13 56.007 0.3 . 1 . . . . A 287 ARG CA . 31167 1
179 . 1 . 1 38 38 ARG CB C 13 29.621 0.3 . 1 . . . . A 287 ARG CB . 31167 1
180 . 1 . 1 38 38 ARG N N 15 121.825 0.3 . 1 . . . . A 287 ARG N . 31167 1
181 . 1 . 1 39 39 LYS H H 1 8.119 0.020 . 1 . . . . A 288 LYS H . 31167 1
182 . 1 . 1 39 39 LYS C C 13 176.180 0.3 . 1 . . . . A 288 LYS C . 31167 1
183 . 1 . 1 39 39 LYS CA C 13 55.924 0.3 . 1 . . . . A 288 LYS CA . 31167 1
184 . 1 . 1 39 39 LYS CB C 13 31.934 0.3 . 1 . . . . A 288 LYS CB . 31167 1
185 . 1 . 1 39 39 LYS N N 15 122.714 0.3 . 1 . . . . A 288 LYS N . 31167 1
186 . 1 . 1 40 40 ALA H H 1 8.100 0.020 . 1 . . . . A 289 ALA H . 31167 1
187 . 1 . 1 40 40 ALA C C 13 177.111 0.3 . 1 . . . . A 289 ALA C . 31167 1
188 . 1 . 1 40 40 ALA CA C 13 51.800 0.3 . 1 . . . . A 289 ALA CA . 31167 1
189 . 1 . 1 40 40 ALA CB C 13 18.419 0.3 . 1 . . . . A 289 ALA CB . 31167 1
190 . 1 . 1 40 40 ALA N N 15 125.381 0.3 . 1 . . . . A 289 ALA N . 31167 1
191 . 1 . 1 41 41 ALA H H 1 8.094 0.020 . 1 . . . . A 290 ALA H . 31167 1
192 . 1 . 1 41 41 ALA C C 13 176.637 0.3 . 1 . . . . A 290 ALA C . 31167 1
193 . 1 . 1 41 41 ALA CA C 13 51.995 0.3 . 1 . . . . A 290 ALA CA . 31167 1
194 . 1 . 1 41 41 ALA CB C 13 18.419 0.3 . 1 . . . . A 290 ALA CB . 31167 1
195 . 1 . 1 41 41 ALA N N 15 124.136 0.3 . 1 . . . . A 290 ALA N . 31167 1
196 . 1 . 1 42 42 ARG H H 1 7.743 0.020 . 1 . . . . A 291 ARG H . 31167 1
197 . 1 . 1 42 42 ARG C C 13 169.170 0.3 . 1 . . . . A 291 ARG C . 31167 1
198 . 1 . 1 42 42 ARG CA C 13 56.676 0.3 . 1 . . . . A 291 ARG CA . 31167 1
199 . 1 . 1 42 42 ARG CB C 13 30.290 0.3 . 1 . . . . A 291 ARG CB . 31167 1
200 . 1 . 1 42 42 ARG N N 15 124.581 0.3 . 1 . . . . A 291 ARG N . 31167 1
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