data_31194
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31194
_Entry.Title
;
Incorporation of dehydro-aza-proline residues in avian pancreatic polypeptide: Wild-type sequence
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-08-21
_Entry.Accession_date 2024-08-21
_Entry.Last_release_date 2024-09-24
_Entry.Original_release_date 2024-09-24
_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 M. Wright M. M. . . 31194
2 B. Rajewski B. H. . . 31194
3 T. Gerrein T. A. . . 31194
4 L. Smith L. J. . . 31194
5 W. Horne W. S. . . 31194
6 J. 'Del Valle' J. R. . . 31194
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'PANCREATIC HORMONE' . 31194
'SIGNALING PROTEIN' . 31194
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31194
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 257 31194
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 . . 2025-03-26 . original BMRB . 31194
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 9D99 'BMRB Entry Tracking System' 31194
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31194
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 40075167
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Stabilization of a miniprotein fold by an unpuckered proline surrogate
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Commun. Chem.'
_Citation.Journal_name_full 'Communications chemistry'
_Citation.Journal_volume 8
_Citation.Journal_issue 1
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 2399-3669
_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 76
_Citation.Page_last 76
_Citation.Year 2025
_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 Madison Wright M. M. . . 31194 1
2 Benjamin Rajewski B. H. . . 31194 1
3 Taylor Gerrein T. A. . . 31194 1
4 Zhiyi Xu Z. . . . 31194 1
5 Lorna Smith L. J. . . 31194 1
6 W. 'Seth Horne' W. . . . 31194 1
7 Juan 'Del Valle' J. R. . . 31194 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31194
_Assembly.ID 1
_Assembly.Name 'Pancreatic polypeptide'
_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 . . . . . . 31194 1
2 unit_2 1 $entity_1 B B yes . . . . . . 31194 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31194
_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,B
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GPSQPTYPGDDAPVEDLIRF
YDNLQQYLNVVTRHRYX
;
_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 yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 37
_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 4240.627
_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
PP common 31194 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 . GLY . 31194 1
2 . PRO . 31194 1
3 . SER . 31194 1
4 . GLN . 31194 1
5 . PRO . 31194 1
6 . THR . 31194 1
7 . TYR . 31194 1
8 . PRO . 31194 1
9 . GLY . 31194 1
10 . ASP . 31194 1
11 . ASP . 31194 1
12 . ALA . 31194 1
13 . PRO . 31194 1
14 . VAL . 31194 1
15 . GLU . 31194 1
16 . ASP . 31194 1
17 . LEU . 31194 1
18 . ILE . 31194 1
19 . ARG . 31194 1
20 . PHE . 31194 1
21 . TYR . 31194 1
22 . ASP . 31194 1
23 . ASN . 31194 1
24 . LEU . 31194 1
25 . GLN . 31194 1
26 . GLN . 31194 1
27 . TYR . 31194 1
28 . LEU . 31194 1
29 . ASN . 31194 1
30 . VAL . 31194 1
31 . VAL . 31194 1
32 . THR . 31194 1
33 . ARG . 31194 1
34 . HIS . 31194 1
35 . ARG . 31194 1
36 . TYR . 31194 1
37 . NH2 . 31194 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 31194 1
. PRO 2 2 31194 1
. SER 3 3 31194 1
. GLN 4 4 31194 1
. PRO 5 5 31194 1
. THR 6 6 31194 1
. TYR 7 7 31194 1
. PRO 8 8 31194 1
. GLY 9 9 31194 1
. ASP 10 10 31194 1
. ASP 11 11 31194 1
. ALA 12 12 31194 1
. PRO 13 13 31194 1
. VAL 14 14 31194 1
. GLU 15 15 31194 1
. ASP 16 16 31194 1
. LEU 17 17 31194 1
. ILE 18 18 31194 1
. ARG 19 19 31194 1
. PHE 20 20 31194 1
. TYR 21 21 31194 1
. ASP 22 22 31194 1
. ASN 23 23 31194 1
. LEU 24 24 31194 1
. GLN 25 25 31194 1
. GLN 26 26 31194 1
. TYR 27 27 31194 1
. LEU 28 28 31194 1
. ASN 29 29 31194 1
. VAL 30 30 31194 1
. VAL 31 31 31194 1
. THR 32 32 31194 1
. ARG 33 33 31194 1
. HIS 34 34 31194 1
. ARG 35 35 31194 1
. TYR 36 36 31194 1
. NH2 37 37 31194 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 31194
_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 . 9103 organism . 'Meleagris gallopavo' turkey . . Eukaryota Metazoa Meleagris gallopavo . . . . . . . . . . . . . 31194 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 31194
_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' . . . . . . . . . . . . . . . . 31194 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 31194
_Chem_comp.ID NH2
_Chem_comp.Provenance PDB
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code NH2
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_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 .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code NH2
_Chem_comp.Number_atoms_all 3
_Chem_comp.Number_atoms_nh 1
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1/H3N/h1H3
_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 'H2 N'
_Chem_comp.Formula_weight 16.023
_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 'OpenEye OEToolkits'
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 2FLY
_Chem_comp.Processing_site RCSB
_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
InChI=1/H3N/h1H3 InChI InChI 1.02b 31194 NH2
N SMILES ACDLabs 10.04 31194 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31194 NH2
[NH2] SMILES CACTVS 3.341 31194 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31194 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 31194 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31194 NH2
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
ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 31194 NH2
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
N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31194 NH2
HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31194 NH2
HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31194 NH2
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 . SING N HN1 N N 1 . 31194 NH2
2 . SING N HN2 N N 2 . 31194 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31194
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '2 mM avian pancreatic polypeptide, 50 mM [U-2H] sodium acetate, 0.05 mM DSS, 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 'avian pancreatic polypeptide' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 31194 1
2 'sodium acetate' [U-2H] . . . . . . 50 . . mM . . . . 31194 1
3 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 31194 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 31194
_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' 50 . mM 31194 1
pH 4.1 . pH* 31194 1
pressure 1 . atm 31194 1
temperature 300 . K 31194 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31194
_Software.ID 1
_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' . . 31194 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 31194 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31194
_Software.ID 2
_Software.Type .
_Software.Name Poky
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31194 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'peak picking' . 31194 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31194
_Software.ID 3
_Software.Type .
_Software.Name ARIA
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
"Linge, O'Donoghue and Nilges" . . 31194 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 31194 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 31194
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE II'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
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 31194
_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 II' . 800 . . . 31194 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 31194
_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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31194 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31194 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 31194
_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
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31194 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 31194
_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-1H TOCSY' . . . 31194 1
2 '2D 1H-1H NOESY' . . . 31194 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 1 1 GLY HA2 H 1 3.998 0.000 . 2 . . . . A 1 GLY HA2 . 31194 1
2 . 1 . 1 1 1 GLY HA3 H 1 3.998 0.000 . 2 . . . . A 1 GLY HA3 . 31194 1
3 . 1 . 1 2 2 PRO HA H 1 4.594 0.001 . 1 . . . . A 2 PRO HA . 31194 1
4 . 1 . 1 2 2 PRO HB2 H 1 2.360 0.001 . 2 . . . . A 2 PRO HB2 . 31194 1
5 . 1 . 1 2 2 PRO HB3 H 1 2.058 0.001 . 2 . . . . A 2 PRO HB3 . 31194 1
6 . 1 . 1 2 2 PRO HG2 H 1 2.038 0.002 . 2 . . . . A 2 PRO HG2 . 31194 1
7 . 1 . 1 2 2 PRO HG3 H 1 1.995 0.001 . 2 . . . . A 2 PRO HG3 . 31194 1
8 . 1 . 1 2 2 PRO HD2 H 1 3.582 0.001 . 2 . . . . A 2 PRO HD2 . 31194 1
9 . 1 . 1 2 2 PRO HD3 H 1 3.582 0.001 . 2 . . . . A 2 PRO HD3 . 31194 1
10 . 1 . 1 3 3 SER H H 1 8.663 0.001 . 1 . . . . A 3 SER H . 31194 1
11 . 1 . 1 3 3 SER HA H 1 4.509 0.001 . 1 . . . . A 3 SER HA . 31194 1
12 . 1 . 1 3 3 SER HB2 H 1 3.878 0.001 . 2 . . . . A 3 SER HB2 . 31194 1
13 . 1 . 1 3 3 SER HB3 H 1 3.829 0.002 . 2 . . . . A 3 SER HB3 . 31194 1
14 . 1 . 1 4 4 GLN H H 1 8.587 0.002 . 1 . . . . A 4 GLN H . 31194 1
15 . 1 . 1 4 4 GLN HA H 1 3.463 0.002 . 1 . . . . A 4 GLN HA . 31194 1
16 . 1 . 1 4 4 GLN HB2 H 1 1.742 0.001 . 2 . . . . A 4 GLN HB2 . 31194 1
17 . 1 . 1 4 4 GLN HB3 H 1 1.627 0.002 . 2 . . . . A 4 GLN HB3 . 31194 1
18 . 1 . 1 4 4 GLN HG2 H 1 2.154 0.002 . 2 . . . . A 4 GLN HG2 . 31194 1
19 . 1 . 1 4 4 GLN HG3 H 1 2.154 0.002 . 2 . . . . A 4 GLN HG3 . 31194 1
20 . 1 . 1 4 4 GLN HE21 H 1 7.269 0.000 . 2 . . . . A 4 GLN HE21 . 31194 1
21 . 1 . 1 4 4 GLN HE22 H 1 7.467 0.002 . 2 . . . . A 4 GLN HE22 . 31194 1
22 . 1 . 1 5 5 PRO HA H 1 4.526 0.000 . 1 . . . . A 5 PRO HA . 31194 1
23 . 1 . 1 5 5 PRO HB2 H 1 2.266 0.002 . 2 . . . . A 5 PRO HB2 . 31194 1
24 . 1 . 1 5 5 PRO HB3 H 1 2.069 0.005 . 2 . . . . A 5 PRO HB3 . 31194 1
25 . 1 . 1 5 5 PRO HG2 H 1 1.752 0.002 . 2 . . . . A 5 PRO HG2 . 31194 1
26 . 1 . 1 5 5 PRO HG3 H 1 1.498 0.002 . 2 . . . . A 5 PRO HG3 . 31194 1
27 . 1 . 1 5 5 PRO HD2 H 1 3.387 0.004 . 2 . . . . A 5 PRO HD2 . 31194 1
28 . 1 . 1 5 5 PRO HD3 H 1 3.094 0.000 . 2 . . . . A 5 PRO HD3 . 31194 1
29 . 1 . 1 6 6 THR H H 1 8.640 0.001 . 1 . . . . A 6 THR H . 31194 1
30 . 1 . 1 6 6 THR HA H 1 4.349 0.001 . 1 . . . . A 6 THR HA . 31194 1
31 . 1 . 1 6 6 THR HB H 1 3.953 0.002 . 1 . . . . A 6 THR HB . 31194 1
32 . 1 . 1 6 6 THR HG21 H 1 1.131 0.001 . 1 . . . . A 6 THR HG21 . 31194 1
33 . 1 . 1 6 6 THR HG22 H 1 1.131 0.001 . 1 . . . . A 6 THR HG22 . 31194 1
34 . 1 . 1 6 6 THR HG23 H 1 1.131 0.001 . 1 . . . . A 6 THR HG23 . 31194 1
35 . 1 . 1 7 7 TYR H H 1 9.007 0.002 . 1 . . . . A 7 TYR H . 31194 1
36 . 1 . 1 7 7 TYR HA H 1 3.626 0.003 . 1 . . . . A 7 TYR HA . 31194 1
37 . 1 . 1 7 7 TYR HB2 H 1 2.127 0.000 . 2 . . . . A 7 TYR HB2 . 31194 1
38 . 1 . 1 7 7 TYR HB3 H 1 1.688 0.001 . 2 . . . . A 7 TYR HB3 . 31194 1
39 . 1 . 1 7 7 TYR HD1 H 1 6.017 0.003 . 3 . . . . A 7 TYR HD1 . 31194 1
40 . 1 . 1 7 7 TYR HD2 H 1 6.017 0.003 . 3 . . . . A 7 TYR HD2 . 31194 1
41 . 1 . 1 7 7 TYR HE1 H 1 6.575 0.000 . 3 . . . . A 7 TYR HE1 . 31194 1
42 . 1 . 1 7 7 TYR HE2 H 1 6.575 0.000 . 3 . . . . A 7 TYR HE2 . 31194 1
43 . 1 . 1 8 8 PRO HA H 1 4.258 0.001 . 1 . . . . A 8 PRO HA . 31194 1
44 . 1 . 1 8 8 PRO HB2 H 1 2.094 0.003 . 2 . . . . A 8 PRO HB2 . 31194 1
45 . 1 . 1 8 8 PRO HB3 H 1 1.758 0.000 . 2 . . . . A 8 PRO HB3 . 31194 1
46 . 1 . 1 8 8 PRO HG2 H 1 1.556 0.002 . 2 . . . . A 8 PRO HG2 . 31194 1
47 . 1 . 1 8 8 PRO HG3 H 1 1.239 0.002 . 2 . . . . A 8 PRO HG3 . 31194 1
48 . 1 . 1 8 8 PRO HD2 H 1 3.386 0.004 . 2 . . . . A 8 PRO HD2 . 31194 1
49 . 1 . 1 8 8 PRO HD3 H 1 2.534 0.003 . 2 . . . . A 8 PRO HD3 . 31194 1
50 . 1 . 1 9 9 GLY HA2 H 1 4.342 0.001 . 2 . . . . A 9 GLY HA2 . 31194 1
51 . 1 . 1 9 9 GLY HA3 H 1 3.378 0.002 . 2 . . . . A 9 GLY HA3 . 31194 1
52 . 1 . 1 10 10 ASP H H 1 8.573 0.001 . 1 . . . . A 10 ASP H . 31194 1
53 . 1 . 1 10 10 ASP HA H 1 4.422 0.001 . 1 . . . . A 10 ASP HA . 31194 1
54 . 1 . 1 10 10 ASP HB2 H 1 2.803 0.000 . 2 . . . . A 10 ASP HB2 . 31194 1
55 . 1 . 1 10 10 ASP HB3 H 1 2.672 0.002 . 2 . . . . A 10 ASP HB3 . 31194 1
56 . 1 . 1 11 11 ASP H H 1 8.443 0.001 . 1 . . . . A 11 ASP H . 31194 1
57 . 1 . 1 11 11 ASP HA H 1 4.748 0.004 . 1 . . . . A 11 ASP HA . 31194 1
58 . 1 . 1 11 11 ASP HB2 H 1 2.893 0.000 . 2 . . . . A 11 ASP HB2 . 31194 1
59 . 1 . 1 11 11 ASP HB3 H 1 2.755 0.001 . 2 . . . . A 11 ASP HB3 . 31194 1
60 . 1 . 1 12 12 ALA H H 1 7.185 0.001 . 1 . . . . A 12 ALA H . 31194 1
61 . 1 . 1 12 12 ALA HA H 1 4.375 0.000 . 1 . . . . A 12 ALA HA . 31194 1
62 . 1 . 1 12 12 ALA HB1 H 1 1.119 0.002 . 1 . . . . A 12 ALA HB1 . 31194 1
63 . 1 . 1 12 12 ALA HB2 H 1 1.119 0.002 . 1 . . . . A 12 ALA HB2 . 31194 1
64 . 1 . 1 12 12 ALA HB3 H 1 1.119 0.002 . 1 . . . . A 12 ALA HB3 . 31194 1
65 . 1 . 1 13 13 PRO HA H 1 4.496 0.001 . 1 . . . . A 13 PRO HA . 31194 1
66 . 1 . 1 13 13 PRO HB2 H 1 2.469 0.002 . 2 . . . . A 13 PRO HB2 . 31194 1
67 . 1 . 1 13 13 PRO HB3 H 1 2.056 0.000 . 2 . . . . A 13 PRO HB3 . 31194 1
68 . 1 . 1 13 13 PRO HG2 H 1 2.056 0.001 . 2 . . . . A 13 PRO HG2 . 31194 1
69 . 1 . 1 13 13 PRO HG3 H 1 1.922 0.004 . 2 . . . . A 13 PRO HG3 . 31194 1
70 . 1 . 1 13 13 PRO HD2 H 1 3.832 0.002 . 2 . . . . A 13 PRO HD2 . 31194 1
71 . 1 . 1 13 13 PRO HD3 H 1 3.690 0.003 . 2 . . . . A 13 PRO HD3 . 31194 1
72 . 1 . 1 14 14 VAL H H 1 8.810 0.000 . 1 . . . . A 14 VAL H . 31194 1
73 . 1 . 1 14 14 VAL HA H 1 3.711 0.001 . 1 . . . . A 14 VAL HA . 31194 1
74 . 1 . 1 14 14 VAL HB H 1 2.107 0.000 . 1 . . . . A 14 VAL HB . 31194 1
75 . 1 . 1 14 14 VAL HG11 H 1 0.915 0.000 . 2 . . . . A 14 VAL HG11 . 31194 1
76 . 1 . 1 14 14 VAL HG12 H 1 0.915 0.000 . 2 . . . . A 14 VAL HG12 . 31194 1
77 . 1 . 1 14 14 VAL HG13 H 1 0.915 0.000 . 2 . . . . A 14 VAL HG13 . 31194 1
78 . 1 . 1 14 14 VAL HG21 H 1 1.042 0.002 . 2 . . . . A 14 VAL HG21 . 31194 1
79 . 1 . 1 14 14 VAL HG22 H 1 1.042 0.002 . 2 . . . . A 14 VAL HG22 . 31194 1
80 . 1 . 1 14 14 VAL HG23 H 1 1.042 0.002 . 2 . . . . A 14 VAL HG23 . 31194 1
81 . 1 . 1 15 15 GLU H H 1 9.163 0.000 . 1 . . . . A 15 GLU H . 31194 1
82 . 1 . 1 15 15 GLU HA H 1 4.082 0.001 . 1 . . . . A 15 GLU HA . 31194 1
83 . 1 . 1 15 15 GLU HB2 H 1 2.078 0.000 . 2 . . . . A 15 GLU HB2 . 31194 1
84 . 1 . 1 15 15 GLU HB3 H 1 2.034 0.000 . 2 . . . . A 15 GLU HB3 . 31194 1
85 . 1 . 1 15 15 GLU HG2 H 1 2.506 0.000 . 2 . . . . A 15 GLU HG2 . 31194 1
86 . 1 . 1 15 15 GLU HG3 H 1 2.430 0.000 . 2 . . . . A 15 GLU HG3 . 31194 1
87 . 1 . 1 16 16 ASP H H 1 7.567 0.001 . 1 . . . . A 16 ASP H . 31194 1
88 . 1 . 1 16 16 ASP HA H 1 4.598 0.001 . 1 . . . . A 16 ASP HA . 31194 1
89 . 1 . 1 16 16 ASP HB2 H 1 2.862 0.000 . 2 . . . . A 16 ASP HB2 . 31194 1
90 . 1 . 1 16 16 ASP HB3 H 1 2.550 0.001 . 2 . . . . A 16 ASP HB3 . 31194 1
91 . 1 . 1 17 17 LEU H H 1 7.885 0.001 . 1 . . . . A 17 LEU H . 31194 1
92 . 1 . 1 17 17 LEU HA H 1 4.271 0.001 . 1 . . . . A 17 LEU HA . 31194 1
93 . 1 . 1 17 17 LEU HB2 H 1 2.059 0.000 . 2 . . . . A 17 LEU HB2 . 31194 1
94 . 1 . 1 17 17 LEU HB3 H 1 1.706 0.003 . 2 . . . . A 17 LEU HB3 . 31194 1
95 . 1 . 1 17 17 LEU HG H 1 1.735 0.001 . 1 . . . . A 17 LEU HG . 31194 1
96 . 1 . 1 17 17 LEU HD11 H 1 0.937 0.003 . 2 . . . . A 17 LEU HD11 . 31194 1
97 . 1 . 1 17 17 LEU HD12 H 1 0.937 0.003 . 2 . . . . A 17 LEU HD12 . 31194 1
98 . 1 . 1 17 17 LEU HD13 H 1 0.937 0.003 . 2 . . . . A 17 LEU HD13 . 31194 1
99 . 1 . 1 17 17 LEU HD21 H 1 1.082 0.006 . 2 . . . . A 17 LEU HD21 . 31194 1
100 . 1 . 1 17 17 LEU HD22 H 1 1.082 0.006 . 2 . . . . A 17 LEU HD22 . 31194 1
101 . 1 . 1 17 17 LEU HD23 H 1 1.082 0.006 . 2 . . . . A 17 LEU HD23 . 31194 1
102 . 1 . 1 18 18 ILE H H 1 8.735 0.000 . 1 . . . . A 18 ILE H . 31194 1
103 . 1 . 1 18 18 ILE HA H 1 3.682 0.003 . 1 . . . . A 18 ILE HA . 31194 1
104 . 1 . 1 18 18 ILE HB H 1 1.854 0.002 . 1 . . . . A 18 ILE HB . 31194 1
105 . 1 . 1 18 18 ILE HG12 H 1 1.781 0.002 . 2 . . . . A 18 ILE HG12 . 31194 1
106 . 1 . 1 18 18 ILE HG13 H 1 0.885 0.002 . 2 . . . . A 18 ILE HG13 . 31194 1
107 . 1 . 1 18 18 ILE HG21 H 1 0.951 0.002 . 1 . . . . A 18 ILE HG21 . 31194 1
108 . 1 . 1 18 18 ILE HG22 H 1 0.951 0.002 . 1 . . . . A 18 ILE HG22 . 31194 1
109 . 1 . 1 18 18 ILE HG23 H 1 0.951 0.002 . 1 . . . . A 18 ILE HG23 . 31194 1
110 . 1 . 1 18 18 ILE HD11 H 1 0.825 0.001 . 1 . . . . A 18 ILE HD11 . 31194 1
111 . 1 . 1 18 18 ILE HD12 H 1 0.825 0.001 . 1 . . . . A 18 ILE HD12 . 31194 1
112 . 1 . 1 18 18 ILE HD13 H 1 0.825 0.001 . 1 . . . . A 18 ILE HD13 . 31194 1
113 . 1 . 1 19 19 ARG H H 1 7.631 0.000 . 1 . . . . A 19 ARG H . 31194 1
114 . 1 . 1 19 19 ARG HA H 1 4.182 0.002 . 1 . . . . A 19 ARG HA . 31194 1
115 . 1 . 1 19 19 ARG HB2 H 1 2.029 0.001 . 2 . . . . A 19 ARG HB2 . 31194 1
116 . 1 . 1 19 19 ARG HB3 H 1 2.029 0.001 . 2 . . . . A 19 ARG HB3 . 31194 1
117 . 1 . 1 19 19 ARG HG2 H 1 1.905 0.001 . 2 . . . . A 19 ARG HG2 . 31194 1
118 . 1 . 1 19 19 ARG HG3 H 1 1.741 0.001 . 2 . . . . A 19 ARG HG3 . 31194 1
119 . 1 . 1 19 19 ARG HD2 H 1 3.356 0.001 . 2 . . . . A 19 ARG HD2 . 31194 1
120 . 1 . 1 19 19 ARG HD3 H 1 3.328 0.002 . 2 . . . . A 19 ARG HD3 . 31194 1
121 . 1 . 1 19 19 ARG HE H 1 7.345 0.001 . 1 . . . . A 19 ARG HE . 31194 1
122 . 1 . 1 20 20 PHE H H 1 8.067 0.001 . 1 . . . . A 20 PHE H . 31194 1
123 . 1 . 1 20 20 PHE HA H 1 4.456 0.000 . 1 . . . . A 20 PHE HA . 31194 1
124 . 1 . 1 20 20 PHE HB2 H 1 3.350 0.000 . 2 . . . . A 20 PHE HB2 . 31194 1
125 . 1 . 1 20 20 PHE HB3 H 1 3.350 0.000 . 2 . . . . A 20 PHE HB3 . 31194 1
126 . 1 . 1 20 20 PHE HD1 H 1 7.458 0.000 . 3 . . . . A 20 PHE HD1 . 31194 1
127 . 1 . 1 20 20 PHE HD2 H 1 7.458 0.000 . 3 . . . . A 20 PHE HD2 . 31194 1
128 . 1 . 1 20 20 PHE HE1 H 1 7.379 0.001 . 3 . . . . A 20 PHE HE1 . 31194 1
129 . 1 . 1 20 20 PHE HE2 H 1 7.379 0.001 . 3 . . . . A 20 PHE HE2 . 31194 1
130 . 1 . 1 21 21 TYR H H 1 9.050 0.000 . 1 . . . . A 21 TYR H . 31194 1
131 . 1 . 1 21 21 TYR HA H 1 3.872 0.001 . 1 . . . . A 21 TYR HA . 31194 1
132 . 1 . 1 21 21 TYR HB2 H 1 3.489 0.000 . 2 . . . . A 21 TYR HB2 . 31194 1
133 . 1 . 1 21 21 TYR HB3 H 1 3.068 0.000 . 2 . . . . A 21 TYR HB3 . 31194 1
134 . 1 . 1 21 21 TYR HD1 H 1 6.940 0.000 . 3 . . . . A 21 TYR HD1 . 31194 1
135 . 1 . 1 21 21 TYR HD2 H 1 6.940 0.000 . 3 . . . . A 21 TYR HD2 . 31194 1
136 . 1 . 1 21 21 TYR HE1 H 1 6.473 0.000 . 3 . . . . A 21 TYR HE1 . 31194 1
137 . 1 . 1 21 21 TYR HE2 H 1 6.473 0.000 . 3 . . . . A 21 TYR HE2 . 31194 1
138 . 1 . 1 22 22 ASP H H 1 8.704 0.001 . 1 . . . . A 22 ASP H . 31194 1
139 . 1 . 1 22 22 ASP HA H 1 4.300 0.001 . 1 . . . . A 22 ASP HA . 31194 1
140 . 1 . 1 22 22 ASP HB2 H 1 3.071 0.003 . 2 . . . . A 22 ASP HB2 . 31194 1
141 . 1 . 1 22 22 ASP HB3 H 1 2.927 0.002 . 2 . . . . A 22 ASP HB3 . 31194 1
142 . 1 . 1 23 23 ASN H H 1 8.397 0.000 . 1 . . . . A 23 ASN H . 31194 1
143 . 1 . 1 23 23 ASN HA H 1 4.586 0.001 . 1 . . . . A 23 ASN HA . 31194 1
144 . 1 . 1 23 23 ASN HB2 H 1 2.849 0.001 . 2 . . . . A 23 ASN HB2 . 31194 1
145 . 1 . 1 23 23 ASN HB3 H 1 2.692 0.000 . 2 . . . . A 23 ASN HB3 . 31194 1
146 . 1 . 1 23 23 ASN HD21 H 1 7.040 0.000 . 2 . . . . A 23 ASN HD21 . 31194 1
147 . 1 . 1 23 23 ASN HD22 H 1 7.730 0.000 . 2 . . . . A 23 ASN HD22 . 31194 1
148 . 1 . 1 24 24 LEU H H 1 9.524 0.000 . 1 . . . . A 24 LEU H . 31194 1
149 . 1 . 1 24 24 LEU HA H 1 3.955 0.001 . 1 . . . . A 24 LEU HA . 31194 1
150 . 1 . 1 24 24 LEU HB2 H 1 1.804 0.000 . 2 . . . . A 24 LEU HB2 . 31194 1
151 . 1 . 1 24 24 LEU HB3 H 1 1.311 0.002 . 2 . . . . A 24 LEU HB3 . 31194 1
152 . 1 . 1 24 24 LEU HG H 1 1.619 0.004 . 1 . . . . A 24 LEU HG . 31194 1
153 . 1 . 1 24 24 LEU HD11 H 1 0.909 0.000 . 2 . . . . A 24 LEU HD11 . 31194 1
154 . 1 . 1 24 24 LEU HD12 H 1 0.909 0.000 . 2 . . . . A 24 LEU HD12 . 31194 1
155 . 1 . 1 24 24 LEU HD13 H 1 0.909 0.000 . 2 . . . . A 24 LEU HD13 . 31194 1
156 . 1 . 1 24 24 LEU HD21 H 1 1.097 0.001 . 2 . . . . A 24 LEU HD21 . 31194 1
157 . 1 . 1 24 24 LEU HD22 H 1 1.097 0.001 . 2 . . . . A 24 LEU HD22 . 31194 1
158 . 1 . 1 24 24 LEU HD23 H 1 1.097 0.001 . 2 . . . . A 24 LEU HD23 . 31194 1
159 . 1 . 1 25 25 GLN H H 1 8.572 0.001 . 1 . . . . A 25 GLN H . 31194 1
160 . 1 . 1 25 25 GLN HA H 1 3.329 0.002 . 1 . . . . A 25 GLN HA . 31194 1
161 . 1 . 1 25 25 GLN HB2 H 1 2.065 0.000 . 2 . . . . A 25 GLN HB2 . 31194 1
162 . 1 . 1 25 25 GLN HB3 H 1 2.004 0.001 . 2 . . . . A 25 GLN HB3 . 31194 1
163 . 1 . 1 25 25 GLN HG2 H 1 2.279 0.001 . 2 . . . . A 25 GLN HG2 . 31194 1
164 . 1 . 1 25 25 GLN HG3 H 1 2.279 0.001 . 2 . . . . A 25 GLN HG3 . 31194 1
165 . 1 . 1 25 25 GLN HE21 H 1 6.948 0.000 . 2 . . . . A 25 GLN HE21 . 31194 1
166 . 1 . 1 25 25 GLN HE22 H 1 7.398 0.000 . 2 . . . . A 25 GLN HE22 . 31194 1
167 . 1 . 1 26 26 GLN H H 1 7.299 0.001 . 1 . . . . A 26 GLN H . 31194 1
168 . 1 . 1 26 26 GLN HA H 1 4.064 0.001 . 1 . . . . A 26 GLN HA . 31194 1
169 . 1 . 1 26 26 GLN HB2 H 1 2.207 0.000 . 2 . . . . A 26 GLN HB2 . 31194 1
170 . 1 . 1 26 26 GLN HB3 H 1 2.207 0.000 . 2 . . . . A 26 GLN HB3 . 31194 1
171 . 1 . 1 26 26 GLN HG2 H 1 2.574 0.001 . 2 . . . . A 26 GLN HG2 . 31194 1
172 . 1 . 1 26 26 GLN HG3 H 1 2.508 0.005 . 2 . . . . A 26 GLN HG3 . 31194 1
173 . 1 . 1 26 26 GLN HE21 H 1 6.918 0.000 . 2 . . . . A 26 GLN HE21 . 31194 1
174 . 1 . 1 26 26 GLN HE22 H 1 7.529 0.000 . 2 . . . . A 26 GLN HE22 . 31194 1
175 . 1 . 1 27 27 TYR H H 1 7.956 0.001 . 1 . . . . A 27 TYR H . 31194 1
176 . 1 . 1 27 27 TYR HA H 1 4.207 0.001 . 1 . . . . A 27 TYR HA . 31194 1
177 . 1 . 1 27 27 TYR HB2 H 1 3.208 0.002 . 2 . . . . A 27 TYR HB2 . 31194 1
178 . 1 . 1 27 27 TYR HB3 H 1 3.044 0.002 . 2 . . . . A 27 TYR HB3 . 31194 1
179 . 1 . 1 27 27 TYR HD1 H 1 6.941 0.000 . 3 . . . . A 27 TYR HD1 . 31194 1
180 . 1 . 1 27 27 TYR HD2 H 1 6.941 0.000 . 3 . . . . A 27 TYR HD2 . 31194 1
181 . 1 . 1 27 27 TYR HE1 H 1 6.658 0.000 . 3 . . . . A 27 TYR HE1 . 31194 1
182 . 1 . 1 27 27 TYR HE2 H 1 6.658 0.000 . 3 . . . . A 27 TYR HE2 . 31194 1
183 . 1 . 1 28 28 LEU H H 1 8.868 0.000 . 1 . . . . A 28 LEU H . 31194 1
184 . 1 . 1 28 28 LEU HA H 1 3.773 0.002 . 1 . . . . A 28 LEU HA . 31194 1
185 . 1 . 1 28 28 LEU HB2 H 1 1.549 0.003 . 2 . . . . A 28 LEU HB2 . 31194 1
186 . 1 . 1 28 28 LEU HB3 H 1 0.966 0.004 . 2 . . . . A 28 LEU HB3 . 31194 1
187 . 1 . 1 28 28 LEU HG H 1 1.761 0.003 . 1 . . . . A 28 LEU HG . 31194 1
188 . 1 . 1 28 28 LEU HD11 H 1 0.350 0.001 . 2 . . . . A 28 LEU HD11 . 31194 1
189 . 1 . 1 28 28 LEU HD12 H 1 0.350 0.001 . 2 . . . . A 28 LEU HD12 . 31194 1
190 . 1 . 1 28 28 LEU HD13 H 1 0.350 0.001 . 2 . . . . A 28 LEU HD13 . 31194 1
191 . 1 . 1 28 28 LEU HD21 H 1 0.709 0.001 . 2 . . . . A 28 LEU HD21 . 31194 1
192 . 1 . 1 28 28 LEU HD22 H 1 0.709 0.001 . 2 . . . . A 28 LEU HD22 . 31194 1
193 . 1 . 1 28 28 LEU HD23 H 1 0.709 0.001 . 2 . . . . A 28 LEU HD23 . 31194 1
194 . 1 . 1 29 29 ASN H H 1 8.067 0.001 . 1 . . . . A 29 ASN H . 31194 1
195 . 1 . 1 29 29 ASN HA H 1 4.413 0.000 . 1 . . . . A 29 ASN HA . 31194 1
196 . 1 . 1 29 29 ASN HB2 H 1 2.955 0.003 . 2 . . . . A 29 ASN HB2 . 31194 1
197 . 1 . 1 29 29 ASN HB3 H 1 2.768 0.000 . 2 . . . . A 29 ASN HB3 . 31194 1
198 . 1 . 1 29 29 ASN HD21 H 1 6.947 0.000 . 2 . . . . A 29 ASN HD21 . 31194 1
199 . 1 . 1 29 29 ASN HD22 H 1 7.502 0.000 . 2 . . . . A 29 ASN HD22 . 31194 1
200 . 1 . 1 30 30 VAL H H 1 7.438 0.000 . 1 . . . . A 30 VAL H . 31194 1
201 . 1 . 1 30 30 VAL HA H 1 3.819 0.002 . 1 . . . . A 30 VAL HA . 31194 1
202 . 1 . 1 30 30 VAL HB H 1 2.131 0.001 . 1 . . . . A 30 VAL HB . 31194 1
203 . 1 . 1 30 30 VAL HG11 H 1 0.883 0.001 . 2 . . . . A 30 VAL HG11 . 31194 1
204 . 1 . 1 30 30 VAL HG12 H 1 0.883 0.001 . 2 . . . . A 30 VAL HG12 . 31194 1
205 . 1 . 1 30 30 VAL HG13 H 1 0.883 0.001 . 2 . . . . A 30 VAL HG13 . 31194 1
206 . 1 . 1 30 30 VAL HG21 H 1 1.050 0.001 . 2 . . . . A 30 VAL HG21 . 31194 1
207 . 1 . 1 30 30 VAL HG22 H 1 1.050 0.001 . 2 . . . . A 30 VAL HG22 . 31194 1
208 . 1 . 1 30 30 VAL HG23 H 1 1.050 0.001 . 2 . . . . A 30 VAL HG23 . 31194 1
209 . 1 . 1 31 31 VAL H H 1 7.982 0.000 . 1 . . . . A 31 VAL H . 31194 1
210 . 1 . 1 31 31 VAL HA H 1 3.934 0.002 . 1 . . . . A 31 VAL HA . 31194 1
211 . 1 . 1 31 31 VAL HB H 1 1.935 0.002 . 1 . . . . A 31 VAL HB . 31194 1
212 . 1 . 1 31 31 VAL HG11 H 1 0.609 0.000 . 2 . . . . A 31 VAL HG11 . 31194 1
213 . 1 . 1 31 31 VAL HG12 H 1 0.609 0.000 . 2 . . . . A 31 VAL HG12 . 31194 1
214 . 1 . 1 31 31 VAL HG13 H 1 0.609 0.000 . 2 . . . . A 31 VAL HG13 . 31194 1
215 . 1 . 1 31 31 VAL HG21 H 1 0.681 0.001 . 2 . . . . A 31 VAL HG21 . 31194 1
216 . 1 . 1 31 31 VAL HG22 H 1 0.681 0.001 . 2 . . . . A 31 VAL HG22 . 31194 1
217 . 1 . 1 31 31 VAL HG23 H 1 0.681 0.001 . 2 . . . . A 31 VAL HG23 . 31194 1
218 . 1 . 1 32 32 THR H H 1 7.898 0.001 . 1 . . . . A 32 THR H . 31194 1
219 . 1 . 1 32 32 THR HA H 1 4.389 0.002 . 1 . . . . A 32 THR HA . 31194 1
220 . 1 . 1 32 32 THR HB H 1 4.378 0.001 . 1 . . . . A 32 THR HB . 31194 1
221 . 1 . 1 32 32 THR HG21 H 1 1.221 0.000 . 1 . . . . A 32 THR HG21 . 31194 1
222 . 1 . 1 32 32 THR HG22 H 1 1.221 0.000 . 1 . . . . A 32 THR HG22 . 31194 1
223 . 1 . 1 32 32 THR HG23 H 1 1.221 0.000 . 1 . . . . A 32 THR HG23 . 31194 1
224 . 1 . 1 33 33 ARG H H 1 7.572 0.001 . 1 . . . . A 33 ARG H . 31194 1
225 . 1 . 1 33 33 ARG HA H 1 4.124 0.002 . 1 . . . . A 33 ARG HA . 31194 1
226 . 1 . 1 33 33 ARG HB2 H 1 1.861 0.002 . 2 . . . . A 33 ARG HB2 . 31194 1
227 . 1 . 1 33 33 ARG HB3 H 1 1.861 0.002 . 2 . . . . A 33 ARG HB3 . 31194 1
228 . 1 . 1 33 33 ARG HG2 H 1 1.612 0.003 . 2 . . . . A 33 ARG HG2 . 31194 1
229 . 1 . 1 33 33 ARG HG3 H 1 1.571 0.001 . 2 . . . . A 33 ARG HG3 . 31194 1
230 . 1 . 1 33 33 ARG HD2 H 1 3.177 0.000 . 2 . . . . A 33 ARG HD2 . 31194 1
231 . 1 . 1 33 33 ARG HD3 H 1 3.177 0.000 . 2 . . . . A 33 ARG HD3 . 31194 1
232 . 1 . 1 33 33 ARG HE H 1 7.149 0.001 . 1 . . . . A 33 ARG HE . 31194 1
233 . 1 . 1 34 34 HIS H H 1 8.353 0.001 . 1 . . . . A 34 HIS H . 31194 1
234 . 1 . 1 34 34 HIS HA H 1 4.521 0.002 . 1 . . . . A 34 HIS HA . 31194 1
235 . 1 . 1 34 34 HIS HB2 H 1 3.193 0.002 . 2 . . . . A 34 HIS HB2 . 31194 1
236 . 1 . 1 34 34 HIS HB3 H 1 3.110 0.001 . 2 . . . . A 34 HIS HB3 . 31194 1
237 . 1 . 1 34 34 HIS HD2 H 1 6.978 0.001 . 1 . . . . A 34 HIS HD2 . 31194 1
238 . 1 . 1 34 34 HIS HE1 H 1 8.572 0.000 . 1 . . . . A 34 HIS HE1 . 31194 1
239 . 1 . 1 35 35 ARG H H 1 8.086 0.001 . 1 . . . . A 35 ARG H . 31194 1
240 . 1 . 1 35 35 ARG HA H 1 4.242 0.002 . 1 . . . . A 35 ARG HA . 31194 1
241 . 1 . 1 35 35 ARG HB2 H 1 1.655 0.002 . 2 . . . . A 35 ARG HB2 . 31194 1
242 . 1 . 1 35 35 ARG HB3 H 1 1.655 0.002 . 2 . . . . A 35 ARG HB3 . 31194 1
243 . 1 . 1 35 35 ARG HG2 H 1 1.497 0.001 . 2 . . . . A 35 ARG HG2 . 31194 1
244 . 1 . 1 35 35 ARG HG3 H 1 1.409 0.002 . 2 . . . . A 35 ARG HG3 . 31194 1
245 . 1 . 1 35 35 ARG HD2 H 1 3.119 0.003 . 2 . . . . A 35 ARG HD2 . 31194 1
246 . 1 . 1 35 35 ARG HD3 H 1 3.119 0.003 . 2 . . . . A 35 ARG HD3 . 31194 1
247 . 1 . 1 35 35 ARG HE H 1 7.154 0.001 . 1 . . . . A 35 ARG HE . 31194 1
248 . 1 . 1 36 36 TYR H H 1 8.344 0.000 . 1 . . . . A 36 TYR H . 31194 1
249 . 1 . 1 36 36 TYR HA H 1 4.532 0.002 . 1 . . . . A 36 TYR HA . 31194 1
250 . 1 . 1 36 36 TYR HB2 H 1 3.058 0.002 . 2 . . . . A 36 TYR HB2 . 31194 1
251 . 1 . 1 36 36 TYR HB3 H 1 2.805 0.001 . 2 . . . . A 36 TYR HB3 . 31194 1
252 . 1 . 1 36 36 TYR HD1 H 1 7.106 0.000 . 3 . . . . A 36 TYR HD1 . 31194 1
253 . 1 . 1 36 36 TYR HD2 H 1 7.106 0.000 . 3 . . . . A 36 TYR HD2 . 31194 1
254 . 1 . 1 36 36 TYR HE1 H 1 6.779 0.000 . 3 . . . . A 36 TYR HE1 . 31194 1
255 . 1 . 1 36 36 TYR HE2 H 1 6.779 0.000 . 3 . . . . A 36 TYR HE2 . 31194 1
256 . 1 . 1 37 37 NH2 HN1 H 1 7.575 0.000 . 2 . . . . A 37 NH2 HN1 . 31194 1
257 . 1 . 1 37 37 NH2 HN2 H 1 7.035 0.000 . 2 . . . . A 37 NH2 HN2 . 31194 1
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