data_31224
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 31224
_Entry.Title
;
Backbone alpha-Methylation in the Villin Headpiece Miniprotein: HP35 with Calpha-methyl-Lys at Position 30
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2024-12-09
_Entry.Accession_date 2024-12-09
_Entry.Last_release_date 2025-01-23
_Entry.Original_release_date 2025-01-23
_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. Harmon T. W. . . 31224
2 Y. Lin Y. . . . 31224
3 R. Sutton R. T. . . 31224
4 S. Osborne S. . . . 31224
5 W. Horne W. S. . . 31224
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
Lys30alphaMeLys . 31224
'STRUCTURAL PROTEIN' . 31224
'Villin-1 headpiece: Met12Nle' . 31224
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 31224
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 268 31224
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 . . 2025-01-27 . original BMRB . 31224
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 9MFB 'BMRB Entry Tracking System' 31224
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 31224
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 39791987
_Citation.DOI 10.1002/cbic.202401022
_Citation.Full_citation .
_Citation.Title
;
Interplay between C alpha Methylation and C alpha Stereochemistry in the Folding Energetics of a Helix-Rich Miniprotein.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Chembiochem
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1439-7633
_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 e202401022
_Citation.Page_last e202401022
_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 T. Harmon T. W. . . 31224 1
2 Y. Lin Y. . . . 31224 1
3 R. Sutton R. T. . . 31224 1
4 S. Osborne S. W.J. . . 31224 1
5 W. Horne W. S. . . 31224 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 31224
_Assembly.ID 1
_Assembly.Name Villin-1
_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 . . . . . . 31224 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 31224
_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
;
LSDEDFKAVFGXTRSAFANL
PLWKQQNLKXEKGLFX
;
_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 36
_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 4057.695
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . LEU . 31224 1
2 . SER . 31224 1
3 . ASP . 31224 1
4 . GLU . 31224 1
5 . ASP . 31224 1
6 . PHE . 31224 1
7 . LYS . 31224 1
8 . ALA . 31224 1
9 . VAL . 31224 1
10 . PHE . 31224 1
11 . GLY . 31224 1
12 . NLE . 31224 1
13 . THR . 31224 1
14 . ARG . 31224 1
15 . SER . 31224 1
16 . ALA . 31224 1
17 . PHE . 31224 1
18 . ALA . 31224 1
19 . ASN . 31224 1
20 . LEU . 31224 1
21 . PRO . 31224 1
22 . LEU . 31224 1
23 . TRP . 31224 1
24 . LYS . 31224 1
25 . GLN . 31224 1
26 . GLN . 31224 1
27 . ASN . 31224 1
28 . LEU . 31224 1
29 . LYS . 31224 1
30 . A1BEB . 31224 1
31 . GLU . 31224 1
32 . LYS . 31224 1
33 . GLY . 31224 1
34 . LEU . 31224 1
35 . PHE . 31224 1
36 . NH2 . 31224 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
. LEU 1 1 31224 1
. SER 2 2 31224 1
. ASP 3 3 31224 1
. GLU 4 4 31224 1
. ASP 5 5 31224 1
. PHE 6 6 31224 1
. LYS 7 7 31224 1
. ALA 8 8 31224 1
. VAL 9 9 31224 1
. PHE 10 10 31224 1
. GLY 11 11 31224 1
. NLE 12 12 31224 1
. THR 13 13 31224 1
. ARG 14 14 31224 1
. SER 15 15 31224 1
. ALA 16 16 31224 1
. PHE 17 17 31224 1
. ALA 18 18 31224 1
. ASN 19 19 31224 1
. LEU 20 20 31224 1
. PRO 21 21 31224 1
. LEU 22 22 31224 1
. TRP 23 23 31224 1
. LYS 24 24 31224 1
. GLN 25 25 31224 1
. GLN 26 26 31224 1
. ASN 27 27 31224 1
. LEU 28 28 31224 1
. LYS 29 29 31224 1
. A1BEB 30 30 31224 1
. GLU 31 31 31224 1
. LYS 32 32 31224 1
. GLY 33 33 31224 1
. LEU 34 34 31224 1
. PHE 35 35 31224 1
. NH2 36 36 31224 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 31224
_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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 31224 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 31224
_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' . . . . . . . . . . . . . . . . 31224 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_A1BEB
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_A1BEB
_Chem_comp.Entry_ID 31224
_Chem_comp.ID A1BEB
_Chem_comp.Provenance .
_Chem_comp.Name 2-Methyllysine
_Chem_comp.Type 'L-peptide linking'
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code A1BEB
_Chem_comp.Ambiguous_flag .
_Chem_comp.Initial_date .
_Chem_comp.Modified_date .
_Chem_comp.Release_status .
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code .
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_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 .
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic .
_Chem_comp.Formula 'C7 H16 N2 O2'
_Chem_comp.Formula_weight 160.214
_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 .
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag .
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site .
_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_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 . . . . . no . . . . . . . . . . . . . . 1 . 31224 A1BEB
CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 2 . 31224 A1BEB
C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 3 . 31224 A1BEB
O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 4 . 31224 A1BEB
CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 5 . 31224 A1BEB
CB2 . CB2 . . C . . N . . . . . no . . . . . . . . . . . . . . 6 . 31224 A1BEB
CG . CG . . C . . N . . . . . no . . . . . . . . . . . . . . 7 . 31224 A1BEB
CD . CD . . C . . N . . . . . no . . . . . . . . . . . . . . 8 . 31224 A1BEB
CE . CE . . C . . N . . . . . no . . . . . . . . . . . . . . 9 . 31224 A1BEB
NZ . NZ . . N . . N . . . . . no . . . . . . . . . . . . . . 10 . 31224 A1BEB
OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 11 . 31224 A1BEB
H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 12 . 31224 A1BEB
H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 13 . 31224 A1BEB
HB2 . HB2 . . H . . N . . . . . no . . . . . . . . . . . . . . 14 . 31224 A1BEB
HB3 . HB3 . . H . . N . . . . . no . . . . . . . . . . . . . . 15 . 31224 A1BEB
HB23 . HB23 . . H . . N . . . . . no . . . . . . . . . . . . . . 16 . 31224 A1BEB
HB21 . HB21 . . H . . N . . . . . no . . . . . . . . . . . . . . 17 . 31224 A1BEB
HB22 . HB22 . . H . . N . . . . . no . . . . . . . . . . . . . . 18 . 31224 A1BEB
HG3 . HG3 . . H . . N . . . . . no . . . . . . . . . . . . . . 19 . 31224 A1BEB
HG2 . HG2 . . H . . N . . . . . no . . . . . . . . . . . . . . 20 . 31224 A1BEB
HD3 . HD3 . . H . . N . . . . . no . . . . . . . . . . . . . . 21 . 31224 A1BEB
HD2 . HD2 . . H . . N . . . . . no . . . . . . . . . . . . . . 22 . 31224 A1BEB
HE3 . HE3 . . H . . N . . . . . no . . . . . . . . . . . . . . 23 . 31224 A1BEB
HE2 . HE2 . . H . . N . . . . . no . . . . . . . . . . . . . . 24 . 31224 A1BEB
HZ1 . HZ1 . . H . . N . . . . . no . . . . . . . . . . . . . . 25 . 31224 A1BEB
HZ2 . HZ2 . . H . . N . . . . . no . . . . . . . . . . . . . . 26 . 31224 A1BEB
HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 27 . 31224 A1BEB
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 no N 1 . 31224 A1BEB
2 . SING C CA no N 2 . 31224 A1BEB
3 . SING N CA no N 3 . 31224 A1BEB
4 . SING CA CB2 no N 4 . 31224 A1BEB
5 . SING CA CB no N 5 . 31224 A1BEB
6 . SING CB CG no N 6 . 31224 A1BEB
7 . SING CG CD no N 7 . 31224 A1BEB
8 . SING NZ CE no N 8 . 31224 A1BEB
9 . SING CD CE no N 9 . 31224 A1BEB
10 . SING C OXT no N 10 . 31224 A1BEB
11 . SING N H no N 11 . 31224 A1BEB
12 . SING N H2 no N 12 . 31224 A1BEB
13 . SING CB HB2 no N 13 . 31224 A1BEB
14 . SING CB HB3 no N 14 . 31224 A1BEB
15 . SING CB2 HB23 no N 15 . 31224 A1BEB
16 . SING CB2 HB21 no N 16 . 31224 A1BEB
17 . SING CB2 HB22 no N 17 . 31224 A1BEB
18 . SING CG HG3 no N 18 . 31224 A1BEB
19 . SING CG HG2 no N 19 . 31224 A1BEB
20 . SING CD HD3 no N 20 . 31224 A1BEB
21 . SING CD HD2 no N 21 . 31224 A1BEB
22 . SING CE HE3 no N 22 . 31224 A1BEB
23 . SING CE HE2 no N 23 . 31224 A1BEB
24 . SING NZ HZ1 no N 24 . 31224 A1BEB
25 . SING NZ HZ2 no N 25 . 31224 A1BEB
26 . SING OXT HXT no N 26 . 31224 A1BEB
stop_
save_
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 31224
_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 31224 NH2
N SMILES ACDLabs 10.04 31224 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31224 NH2
[NH2] SMILES CACTVS 3.341 31224 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31224 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 31224 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31224 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 31224 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 . 31224 NH2
HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31224 NH2
HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31224 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 . 31224 NH2
2 . SING N HN2 N N 2 . 31224 NH2
stop_
save_
save_chem_comp_NLE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NLE
_Chem_comp.Entry_ID 31224
_Chem_comp.ID NLE
_Chem_comp.Provenance PDB
_Chem_comp.Name NORLEUCINE
_Chem_comp.Type 'L-PEPTIDE LINKING'
_Chem_comp.BMRB_code NLE
_Chem_comp.PDB_code NLE
_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 .
_Chem_comp.One_letter_code L
_Chem_comp.Three_letter_code NLE
_Chem_comp.Number_atoms_all 22
_Chem_comp.Number_atoms_nh 9
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
_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 LEU
_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 'C6 H13 N O2'
_Chem_comp.Formula_weight 131.173
_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 Corina
_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
CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31224 NLE
CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31224 NLE
CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31224 NLE
CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31224 NLE
InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 31224 NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31224 NLE
O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31224 NLE
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
'(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31224 NLE
L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31224 NLE
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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 31224 NLE
CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31224 NLE
C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31224 NLE
O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31224 NLE
OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31224 NLE
CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31224 NLE
CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31224 NLE
CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31224 NLE
CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31224 NLE
H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31224 NLE
HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31224 NLE
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31224 NLE
HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31224 NLE
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31224 NLE
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31224 NLE
HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31224 NLE
HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31224 NLE
HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31224 NLE
HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31224 NLE
HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31224 NLE
HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31224 NLE
HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31224 NLE
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 CA N N 1 . 31224 NLE
2 . SING N H N N 2 . 31224 NLE
3 . SING N HN2 N N 3 . 31224 NLE
4 . SING CA C N N 4 . 31224 NLE
5 . SING CA CB N N 5 . 31224 NLE
6 . SING CA HA N N 6 . 31224 NLE
7 . DOUB C O N N 7 . 31224 NLE
8 . SING C OXT N N 8 . 31224 NLE
9 . SING OXT HXT N N 9 . 31224 NLE
10 . SING CB CG N N 10 . 31224 NLE
11 . SING CB HB2 N N 11 . 31224 NLE
12 . SING CB HB3 N N 12 . 31224 NLE
13 . SING CG CD N N 13 . 31224 NLE
14 . SING CG HG2 N N 14 . 31224 NLE
15 . SING CG HG3 N N 15 . 31224 NLE
16 . SING CD CE N N 16 . 31224 NLE
17 . SING CD HD2 N N 17 . 31224 NLE
18 . SING CD HD3 N N 18 . 31224 NLE
19 . SING CE HE1 N N 19 . 31224 NLE
20 . SING CE HE2 N N 20 . 31224 NLE
21 . SING CE HE3 N N 21 . 31224 NLE
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 31224
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '0.53 mM Villin-1 headpiece: Met12Nle, Lys30alphaMeLys, 0.15 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 'Villin-1 headpiece: Met12Nle, Lys30alphaMeLys' 'natural abundance' . . 1 $entity_1 . . 0.53 . . mM . . . . 31224 1
2 DSS 'natural abundance' . . . . . . 0.15 . . mM . . . . 31224 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 31224
_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' 10 . mM 31224 1
pH 5 . pH* 31224 1
pressure 1 . atm 31224 1
temperature 288 . K 31224 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 31224
_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' . . 31224 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 31224 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 31224
_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' . . 31224 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 31224 2
'peak picking' . 31224 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 31224
_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" . . 31224 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 31224 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 31224
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_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 31224
_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 III' . 700 . . . 31224 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 31224
_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 . . . . . . . . . . . . . . . . . 31224 1
2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31224 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31224 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 31224
_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 . . . . . 31224 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 31224
_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' . . . 31224 1
2 '2D 1H-1H COSY' . . . 31224 1
3 '2D 1H-1H NOESY' . . . 31224 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 LEU HA H 1 4.257 0.002 . 1 . . . . A 1 LEU HA . 31224 1
2 . 1 . 1 1 1 LEU HB2 H 1 1.822 0.000 . 2 . . . . A 1 LEU HB2 . 31224 1
3 . 1 . 1 1 1 LEU HB3 H 1 1.822 0.000 . 2 . . . . A 1 LEU HB3 . 31224 1
4 . 1 . 1 1 1 LEU HG H 1 1.821 0.000 . 1 . . . . A 1 LEU HG . 31224 1
5 . 1 . 1 1 1 LEU HD11 H 1 0.930 0.004 . 2 . . . . A 1 LEU HD11 . 31224 1
6 . 1 . 1 1 1 LEU HD12 H 1 0.930 0.004 . 2 . . . . A 1 LEU HD12 . 31224 1
7 . 1 . 1 1 1 LEU HD13 H 1 0.930 0.004 . 2 . . . . A 1 LEU HD13 . 31224 1
8 . 1 . 1 1 1 LEU HD21 H 1 0.930 0.004 . 2 . . . . A 1 LEU HD21 . 31224 1
9 . 1 . 1 1 1 LEU HD22 H 1 0.930 0.004 . 2 . . . . A 1 LEU HD22 . 31224 1
10 . 1 . 1 1 1 LEU HD23 H 1 0.930 0.004 . 2 . . . . A 1 LEU HD23 . 31224 1
11 . 1 . 1 2 2 SER H H 1 9.766 0.000 . 1 . . . . A 2 SER H . 31224 1
12 . 1 . 1 2 2 SER HA H 1 4.626 0.000 . 1 . . . . A 2 SER HA . 31224 1
13 . 1 . 1 2 2 SER HB2 H 1 4.421 0.000 . 2 . . . . A 2 SER HB2 . 31224 1
14 . 1 . 1 2 2 SER HB3 H 1 4.119 0.001 . 2 . . . . A 2 SER HB3 . 31224 1
15 . 1 . 1 2 2 SER HG H 1 4.899 0.000 . 1 . . . . A 2 SER HG . 31224 1
16 . 1 . 1 3 3 ASP H H 1 9.282 0.000 . 1 . . . . A 3 ASP H . 31224 1
17 . 1 . 1 3 3 ASP HA H 1 4.418 0.000 . 1 . . . . A 3 ASP HA . 31224 1
18 . 1 . 1 3 3 ASP HB2 H 1 2.729 0.000 . 2 . . . . A 3 ASP HB2 . 31224 1
19 . 1 . 1 4 4 GLU H H 1 8.884 0.000 . 1 . . . . A 4 GLU H . 31224 1
20 . 1 . 1 4 4 GLU HA H 1 4.115 0.001 . 1 . . . . A 4 GLU HA . 31224 1
21 . 1 . 1 4 4 GLU HB2 H 1 2.029 0.000 . 2 . . . . A 4 GLU HB2 . 31224 1
22 . 1 . 1 4 4 GLU HB3 H 1 2.029 0.000 . 2 . . . . A 4 GLU HB3 . 31224 1
23 . 1 . 1 4 4 GLU HG2 H 1 2.346 0.000 . 2 . . . . A 4 GLU HG2 . 31224 1
24 . 1 . 1 5 5 ASP H H 1 8.075 0.001 . 1 . . . . A 5 ASP H . 31224 1
25 . 1 . 1 5 5 ASP HA H 1 4.513 0.000 . 1 . . . . A 5 ASP HA . 31224 1
26 . 1 . 1 5 5 ASP HB2 H 1 2.658 0.000 . 2 . . . . A 5 ASP HB2 . 31224 1
27 . 1 . 1 6 6 PHE H H 1 8.830 0.000 . 1 . . . . A 6 PHE H . 31224 1
28 . 1 . 1 6 6 PHE HA H 1 3.875 0.000 . 1 . . . . A 6 PHE HA . 31224 1
29 . 1 . 1 6 6 PHE HB2 H 1 3.400 0.000 . 2 . . . . A 6 PHE HB2 . 31224 1
30 . 1 . 1 6 6 PHE HB3 H 1 3.006 0.000 . 2 . . . . A 6 PHE HB3 . 31224 1
31 . 1 . 1 6 6 PHE HD1 H 1 7.155 0.000 . 3 . . . . A 6 PHE HD1 . 31224 1
32 . 1 . 1 6 6 PHE HD2 H 1 7.155 0.000 . 3 . . . . A 6 PHE HD2 . 31224 1
33 . 1 . 1 6 6 PHE HE1 H 1 6.572 0.000 . 3 . . . . A 6 PHE HE1 . 31224 1
34 . 1 . 1 6 6 PHE HE2 H 1 6.572 0.000 . 3 . . . . A 6 PHE HE2 . 31224 1
35 . 1 . 1 6 6 PHE HZ H 1 5.613 0.000 . 1 . . . . A 6 PHE HZ . 31224 1
36 . 1 . 1 7 7 LYS H H 1 7.849 0.001 . 1 . . . . A 7 LYS H . 31224 1
37 . 1 . 1 7 7 LYS HA H 1 4.362 0.001 . 1 . . . . A 7 LYS HA . 31224 1
38 . 1 . 1 7 7 LYS HB2 H 1 1.928 0.002 . 2 . . . . A 7 LYS HB2 . 31224 1
39 . 1 . 1 7 7 LYS HB3 H 1 1.899 0.000 . 2 . . . . A 7 LYS HB3 . 31224 1
40 . 1 . 1 7 7 LYS HG2 H 1 1.369 0.001 . 2 . . . . A 7 LYS HG2 . 31224 1
41 . 1 . 1 7 7 LYS HG3 H 1 1.288 0.002 . 2 . . . . A 7 LYS HG3 . 31224 1
42 . 1 . 1 7 7 LYS HD2 H 1 1.626 0.000 . 2 . . . . A 7 LYS HD2 . 31224 1
43 . 1 . 1 7 7 LYS HD3 H 1 1.626 0.000 . 2 . . . . A 7 LYS HD3 . 31224 1
44 . 1 . 1 7 7 LYS HE2 H 1 2.918 0.001 . 2 . . . . A 7 LYS HE2 . 31224 1
45 . 1 . 1 7 7 LYS HE3 H 1 2.918 0.001 . 2 . . . . A 7 LYS HE3 . 31224 1
46 . 1 . 1 8 8 ALA H H 1 7.749 0.001 . 1 . . . . A 8 ALA H . 31224 1
47 . 1 . 1 8 8 ALA HA H 1 4.095 0.000 . 1 . . . . A 8 ALA HA . 31224 1
48 . 1 . 1 8 8 ALA HB1 H 1 1.533 0.000 . 1 . . . . A 8 ALA HB1 . 31224 1
49 . 1 . 1 8 8 ALA HB2 H 1 1.533 0.000 . 1 . . . . A 8 ALA HB2 . 31224 1
50 . 1 . 1 8 8 ALA HB3 H 1 1.533 0.000 . 1 . . . . A 8 ALA HB3 . 31224 1
51 . 1 . 1 9 9 VAL H H 1 7.938 0.000 . 1 . . . . A 9 VAL H . 31224 1
52 . 1 . 1 9 9 VAL HA H 1 3.553 0.000 . 1 . . . . A 9 VAL HA . 31224 1
53 . 1 . 1 9 9 VAL HB H 1 1.488 0.000 . 1 . . . . A 9 VAL HB . 31224 1
54 . 1 . 1 9 9 VAL HG11 H 1 -0.112 0.000 . 2 . . . . A 9 VAL HG11 . 31224 1
55 . 1 . 1 9 9 VAL HG12 H 1 -0.112 0.000 . 2 . . . . A 9 VAL HG12 . 31224 1
56 . 1 . 1 9 9 VAL HG13 H 1 -0.112 0.000 . 2 . . . . A 9 VAL HG13 . 31224 1
57 . 1 . 1 9 9 VAL HG21 H 1 0.796 0.000 . 2 . . . . A 9 VAL HG21 . 31224 1
58 . 1 . 1 9 9 VAL HG22 H 1 0.796 0.000 . 2 . . . . A 9 VAL HG22 . 31224 1
59 . 1 . 1 9 9 VAL HG23 H 1 0.796 0.000 . 2 . . . . A 9 VAL HG23 . 31224 1
60 . 1 . 1 10 10 PHE H H 1 8.330 0.001 . 1 . . . . A 10 PHE H . 31224 1
61 . 1 . 1 10 10 PHE HA H 1 4.304 0.000 . 1 . . . . A 10 PHE HA . 31224 1
62 . 1 . 1 10 10 PHE HB2 H 1 3.002 0.000 . 2 . . . . A 10 PHE HB2 . 31224 1
63 . 1 . 1 10 10 PHE HB3 H 1 2.488 0.000 . 2 . . . . A 10 PHE HB3 . 31224 1
64 . 1 . 1 10 10 PHE HD1 H 1 6.399 0.001 . 3 . . . . A 10 PHE HD1 . 31224 1
65 . 1 . 1 10 10 PHE HD2 H 1 6.399 0.001 . 3 . . . . A 10 PHE HD2 . 31224 1
66 . 1 . 1 10 10 PHE HE1 H 1 6.602 0.000 . 3 . . . . A 10 PHE HE1 . 31224 1
67 . 1 . 1 10 10 PHE HE2 H 1 6.602 0.000 . 3 . . . . A 10 PHE HE2 . 31224 1
68 . 1 . 1 10 10 PHE HZ H 1 6.793 0.000 . 1 . . . . A 10 PHE HZ . 31224 1
69 . 1 . 1 11 11 GLY H H 1 8.281 0.000 . 1 . . . . A 11 GLY H . 31224 1
70 . 1 . 1 11 11 GLY HA2 H 1 3.932 0.000 . 2 . . . . A 11 GLY HA2 . 31224 1
71 . 1 . 1 12 12 NLE H H 1 7.541 0.000 . 1 . . . . A 12 NLE H . 31224 1
72 . 1 . 1 12 12 NLE HA H 1 4.774 0.001 . 1 . . . . A 12 NLE HA . 31224 1
73 . 1 . 1 12 12 NLE HB2 H 1 1.786 0.002 . 2 . . . . A 12 NLE HB2 . 31224 1
74 . 1 . 1 12 12 NLE HB3 H 1 2.052 0.002 . 2 . . . . A 12 NLE HB3 . 31224 1
75 . 1 . 1 12 12 NLE HD2 H 1 1.265 0.003 . 2 . . . . A 12 NLE HD2 . 31224 1
76 . 1 . 1 12 12 NLE HD3 H 1 1.402 0.000 . 2 . . . . A 12 NLE HD3 . 31224 1
77 . 1 . 1 12 12 NLE HE1 H 1 0.901 0.000 . 1 . . . . A 12 NLE HE1 . 31224 1
78 . 1 . 1 12 12 NLE HE2 H 1 0.901 0.000 . 1 . . . . A 12 NLE HE2 . 31224 1
79 . 1 . 1 12 12 NLE HE3 H 1 0.901 0.000 . 1 . . . . A 12 NLE HE3 . 31224 1
80 . 1 . 1 12 12 NLE HG2 H 1 1.253 0.002 . 2 . . . . A 12 NLE HG2 . 31224 1
81 . 1 . 1 12 12 NLE HG3 H 1 1.542 0.001 . 2 . . . . A 12 NLE HG3 . 31224 1
82 . 1 . 1 13 13 THR H H 1 8.074 0.000 . 1 . . . . A 13 THR H . 31224 1
83 . 1 . 1 13 13 THR HA H 1 4.517 0.000 . 1 . . . . A 13 THR HA . 31224 1
84 . 1 . 1 13 13 THR HB H 1 4.708 0.000 . 1 . . . . A 13 THR HB . 31224 1
85 . 1 . 1 13 13 THR HG1 H 1 5.306 0.000 . 1 . . . . A 13 THR HG1 . 31224 1
86 . 1 . 1 13 13 THR HG21 H 1 1.368 0.000 . 1 . . . . A 13 THR HG21 . 31224 1
87 . 1 . 1 13 13 THR HG22 H 1 1.368 0.000 . 1 . . . . A 13 THR HG22 . 31224 1
88 . 1 . 1 13 13 THR HG23 H 1 1.368 0.000 . 1 . . . . A 13 THR HG23 . 31224 1
89 . 1 . 1 14 14 ARG H H 1 8.786 0.000 . 1 . . . . A 14 ARG H . 31224 1
90 . 1 . 1 14 14 ARG HA H 1 3.193 0.000 . 1 . . . . A 14 ARG HA . 31224 1
91 . 1 . 1 14 14 ARG HB2 H 1 1.331 0.000 . 2 . . . . A 14 ARG HB2 . 31224 1
92 . 1 . 1 14 14 ARG HB3 H 1 1.187 0.000 . 2 . . . . A 14 ARG HB3 . 31224 1
93 . 1 . 1 14 14 ARG HG2 H 1 0.846 0.000 . 2 . . . . A 14 ARG HG2 . 31224 1
94 . 1 . 1 14 14 ARG HG3 H 1 0.540 0.000 . 2 . . . . A 14 ARG HG3 . 31224 1
95 . 1 . 1 14 14 ARG HD2 H 1 2.864 0.003 . 2 . . . . A 14 ARG HD2 . 31224 1
96 . 1 . 1 14 14 ARG HD3 H 1 2.772 0.002 . 2 . . . . A 14 ARG HD3 . 31224 1
97 . 1 . 1 14 14 ARG HE H 1 7.081 0.001 . 1 . . . . A 14 ARG HE . 31224 1
98 . 1 . 1 15 15 SER H H 1 8.265 0.002 . 1 . . . . A 15 SER H . 31224 1
99 . 1 . 1 15 15 SER HA H 1 4.068 0.000 . 1 . . . . A 15 SER HA . 31224 1
100 . 1 . 1 15 15 SER HB2 H 1 3.793 0.000 . 2 . . . . A 15 SER HB2 . 31224 1
101 . 1 . 1 15 15 SER HB3 H 1 3.756 0.000 . 2 . . . . A 15 SER HB3 . 31224 1
102 . 1 . 1 16 16 ALA H H 1 7.721 0.000 . 1 . . . . A 16 ALA H . 31224 1
103 . 1 . 1 16 16 ALA HA H 1 4.100 0.000 . 1 . . . . A 16 ALA HA . 31224 1
104 . 1 . 1 16 16 ALA HB1 H 1 1.493 0.000 . 1 . . . . A 16 ALA HB1 . 31224 1
105 . 1 . 1 16 16 ALA HB2 H 1 1.493 0.000 . 1 . . . . A 16 ALA HB2 . 31224 1
106 . 1 . 1 16 16 ALA HB3 H 1 1.493 0.000 . 1 . . . . A 16 ALA HB3 . 31224 1
107 . 1 . 1 17 17 PHE H H 1 8.708 0.000 . 1 . . . . A 17 PHE H . 31224 1
108 . 1 . 1 17 17 PHE HA H 1 3.841 0.000 . 1 . . . . A 17 PHE HA . 31224 1
109 . 1 . 1 17 17 PHE HB2 H 1 3.224 0.000 . 2 . . . . A 17 PHE HB2 . 31224 1
110 . 1 . 1 17 17 PHE HB3 H 1 2.963 0.000 . 2 . . . . A 17 PHE HB3 . 31224 1
111 . 1 . 1 17 17 PHE HD1 H 1 6.887 0.003 . 3 . . . . A 17 PHE HD1 . 31224 1
112 . 1 . 1 17 17 PHE HD2 H 1 6.887 0.003 . 3 . . . . A 17 PHE HD2 . 31224 1
113 . 1 . 1 17 17 PHE HE1 H 1 6.973 0.000 . 3 . . . . A 17 PHE HE1 . 31224 1
114 . 1 . 1 17 17 PHE HE2 H 1 6.973 0.000 . 3 . . . . A 17 PHE HE2 . 31224 1
115 . 1 . 1 17 17 PHE HZ H 1 7.023 0.000 . 1 . . . . A 17 PHE HZ . 31224 1
116 . 1 . 1 18 18 ALA H H 1 7.877 0.002 . 1 . . . . A 18 ALA H . 31224 1
117 . 1 . 1 18 18 ALA HA H 1 3.972 0.000 . 1 . . . . A 18 ALA HA . 31224 1
118 . 1 . 1 18 18 ALA HB1 H 1 1.451 0.000 . 1 . . . . A 18 ALA HB1 . 31224 1
119 . 1 . 1 18 18 ALA HB2 H 1 1.451 0.000 . 1 . . . . A 18 ALA HB2 . 31224 1
120 . 1 . 1 18 18 ALA HB3 H 1 1.451 0.000 . 1 . . . . A 18 ALA HB3 . 31224 1
121 . 1 . 1 19 19 ASN H H 1 7.161 0.001 . 1 . . . . A 19 ASN H . 31224 1
122 . 1 . 1 19 19 ASN HA H 1 4.673 0.002 . 1 . . . . A 19 ASN HA . 31224 1
123 . 1 . 1 19 19 ASN HB2 H 1 2.865 0.000 . 2 . . . . A 19 ASN HB2 . 31224 1
124 . 1 . 1 19 19 ASN HB3 H 1 2.660 0.000 . 2 . . . . A 19 ASN HB3 . 31224 1
125 . 1 . 1 19 19 ASN HD21 H 1 6.866 0.000 . 2 . . . . A 19 ASN HD21 . 31224 1
126 . 1 . 1 19 19 ASN HD22 H 1 7.523 0.000 . 2 . . . . A 19 ASN HD22 . 31224 1
127 . 1 . 1 20 20 LEU H H 1 7.397 0.001 . 1 . . . . A 20 LEU H . 31224 1
128 . 1 . 1 20 20 LEU HA H 1 4.333 0.002 . 1 . . . . A 20 LEU HA . 31224 1
129 . 1 . 1 20 20 LEU HB2 H 1 1.613 0.002 . 2 . . . . A 20 LEU HB2 . 31224 1
130 . 1 . 1 20 20 LEU HB3 H 1 0.816 0.000 . 2 . . . . A 20 LEU HB3 . 31224 1
131 . 1 . 1 20 20 LEU HG H 1 1.809 0.005 . 1 . . . . A 20 LEU HG . 31224 1
132 . 1 . 1 20 20 LEU HD11 H 1 0.449 0.002 . 2 . . . . A 20 LEU HD11 . 31224 1
133 . 1 . 1 20 20 LEU HD12 H 1 0.449 0.002 . 2 . . . . A 20 LEU HD12 . 31224 1
134 . 1 . 1 20 20 LEU HD13 H 1 0.449 0.002 . 2 . . . . A 20 LEU HD13 . 31224 1
135 . 1 . 1 20 20 LEU HD21 H 1 0.733 0.002 . 2 . . . . A 20 LEU HD21 . 31224 1
136 . 1 . 1 20 20 LEU HD22 H 1 0.733 0.002 . 2 . . . . A 20 LEU HD22 . 31224 1
137 . 1 . 1 20 20 LEU HD23 H 1 0.733 0.002 . 2 . . . . A 20 LEU HD23 . 31224 1
138 . 1 . 1 21 21 PRO HA H 1 4.365 0.000 . 1 . . . . A 21 PRO HA . 31224 1
139 . 1 . 1 21 21 PRO HB2 H 1 2.381 0.000 . 2 . . . . A 21 PRO HB2 . 31224 1
140 . 1 . 1 21 21 PRO HB3 H 1 1.098 0.002 . 2 . . . . A 21 PRO HB3 . 31224 1
141 . 1 . 1 21 21 PRO HG2 H 1 2.088 0.000 . 2 . . . . A 21 PRO HG2 . 31224 1
142 . 1 . 1 21 21 PRO HG3 H 1 1.627 0.000 . 2 . . . . A 21 PRO HG3 . 31224 1
143 . 1 . 1 21 21 PRO HD2 H 1 3.804 0.000 . 2 . . . . A 21 PRO HD2 . 31224 1
144 . 1 . 1 21 21 PRO HD3 H 1 3.093 0.002 . 2 . . . . A 21 PRO HD3 . 31224 1
145 . 1 . 1 22 22 LEU H H 1 8.932 0.000 . 1 . . . . A 22 LEU H . 31224 1
146 . 1 . 1 22 22 LEU HA H 1 3.772 0.001 . 1 . . . . A 22 LEU HA . 31224 1
147 . 1 . 1 22 22 LEU HB2 H 1 1.730 0.000 . 2 . . . . A 22 LEU HB2 . 31224 1
148 . 1 . 1 22 22 LEU HB3 H 1 1.730 0.000 . 2 . . . . A 22 LEU HB3 . 31224 1
149 . 1 . 1 22 22 LEU HG H 1 1.620 0.000 . 1 . . . . A 22 LEU HG . 31224 1
150 . 1 . 1 22 22 LEU HD11 H 1 0.909 0.000 . 2 . . . . A 22 LEU HD11 . 31224 1
151 . 1 . 1 22 22 LEU HD12 H 1 0.909 0.000 . 2 . . . . A 22 LEU HD12 . 31224 1
152 . 1 . 1 22 22 LEU HD13 H 1 0.909 0.000 . 2 . . . . A 22 LEU HD13 . 31224 1
153 . 1 . 1 22 22 LEU HD21 H 1 0.943 0.000 . 2 . . . . A 22 LEU HD21 . 31224 1
154 . 1 . 1 22 22 LEU HD22 H 1 0.943 0.000 . 2 . . . . A 22 LEU HD22 . 31224 1
155 . 1 . 1 22 22 LEU HD23 H 1 0.943 0.000 . 2 . . . . A 22 LEU HD23 . 31224 1
156 . 1 . 1 23 23 TRP H H 1 8.069 0.000 . 1 . . . . A 23 TRP H . 31224 1
157 . 1 . 1 23 23 TRP HA H 1 4.415 0.000 . 1 . . . . A 23 TRP HA . 31224 1
158 . 1 . 1 23 23 TRP HB2 H 1 3.493 0.000 . 2 . . . . A 23 TRP HB2 . 31224 1
159 . 1 . 1 23 23 TRP HB3 H 1 3.238 0.000 . 2 . . . . A 23 TRP HB3 . 31224 1
160 . 1 . 1 23 23 TRP HD1 H 1 7.566 0.000 . 1 . . . . A 23 TRP HD1 . 31224 1
161 . 1 . 1 23 23 TRP HE1 H 1 10.556 0.000 . 1 . . . . A 23 TRP HE1 . 31224 1
162 . 1 . 1 23 23 TRP HE3 H 1 7.377 0.005 . 1 . . . . A 23 TRP HE3 . 31224 1
163 . 1 . 1 23 23 TRP HZ2 H 1 7.527 0.002 . 1 . . . . A 23 TRP HZ2 . 31224 1
164 . 1 . 1 23 23 TRP HZ3 H 1 7.112 0.002 . 1 . . . . A 23 TRP HZ3 . 31224 1
165 . 1 . 1 23 23 TRP HH2 H 1 7.251 0.000 . 1 . . . . A 23 TRP HH2 . 31224 1
166 . 1 . 1 24 24 LYS H H 1 6.093 0.000 . 1 . . . . A 24 LYS H . 31224 1
167 . 1 . 1 24 24 LYS HA H 1 3.646 0.002 . 1 . . . . A 24 LYS HA . 31224 1
168 . 1 . 1 24 24 LYS HB2 H 1 1.275 0.000 . 2 . . . . A 24 LYS HB2 . 31224 1
169 . 1 . 1 24 24 LYS HB3 H 1 0.378 0.000 . 2 . . . . A 24 LYS HB3 . 31224 1
170 . 1 . 1 24 24 LYS HG2 H 1 0.813 0.000 . 2 . . . . A 24 LYS HG2 . 31224 1
171 . 1 . 1 24 24 LYS HG3 H 1 0.613 0.000 . 2 . . . . A 24 LYS HG3 . 31224 1
172 . 1 . 1 24 24 LYS HD2 H 1 1.416 0.000 . 2 . . . . A 24 LYS HD2 . 31224 1
173 . 1 . 1 24 24 LYS HD3 H 1 1.416 0.000 . 2 . . . . A 24 LYS HD3 . 31224 1
174 . 1 . 1 24 24 LYS HE2 H 1 2.821 0.000 . 2 . . . . A 24 LYS HE2 . 31224 1
175 . 1 . 1 24 24 LYS HE3 H 1 2.752 0.000 . 2 . . . . A 24 LYS HE3 . 31224 1
176 . 1 . 1 25 25 GLN H H 1 7.618 0.000 . 1 . . . . A 25 GLN H . 31224 1
177 . 1 . 1 25 25 GLN HA H 1 3.370 0.001 . 1 . . . . A 25 GLN HA . 31224 1
178 . 1 . 1 25 25 GLN HB2 H 1 2.083 0.001 . 2 . . . . A 25 GLN HB2 . 31224 1
179 . 1 . 1 25 25 GLN HB3 H 1 1.940 0.000 . 2 . . . . A 25 GLN HB3 . 31224 1
180 . 1 . 1 25 25 GLN HG2 H 1 1.831 0.000 . 2 . . . . A 25 GLN HG2 . 31224 1
181 . 1 . 1 25 25 GLN HG3 H 1 0.982 0.000 . 2 . . . . A 25 GLN HG3 . 31224 1
182 . 1 . 1 25 25 GLN HE21 H 1 6.583 0.000 . 2 . . . . A 25 GLN HE21 . 31224 1
183 . 1 . 1 25 25 GLN HE22 H 1 7.384 0.000 . 2 . . . . A 25 GLN HE22 . 31224 1
184 . 1 . 1 26 26 GLN H H 1 8.260 0.001 . 1 . . . . A 26 GLN H . 31224 1
185 . 1 . 1 26 26 GLN HA H 1 4.049 0.000 . 1 . . . . A 26 GLN HA . 31224 1
186 . 1 . 1 26 26 GLN HB2 H 1 2.274 0.000 . 2 . . . . A 26 GLN HB2 . 31224 1
187 . 1 . 1 26 26 GLN HB3 H 1 2.141 0.000 . 2 . . . . A 26 GLN HB3 . 31224 1
188 . 1 . 1 26 26 GLN HG2 H 1 2.588 0.000 . 2 . . . . A 26 GLN HG2 . 31224 1
189 . 1 . 1 26 26 GLN HG3 H 1 2.501 0.000 . 2 . . . . A 26 GLN HG3 . 31224 1
190 . 1 . 1 26 26 GLN HE21 H 1 7.012 0.000 . 2 . . . . A 26 GLN HE21 . 31224 1
191 . 1 . 1 26 26 GLN HE22 H 1 7.516 0.000 . 2 . . . . A 26 GLN HE22 . 31224 1
192 . 1 . 1 27 27 ASN H H 1 7.912 0.002 . 1 . . . . A 27 ASN H . 31224 1
193 . 1 . 1 27 27 ASN HA H 1 4.544 0.000 . 1 . . . . A 27 ASN HA . 31224 1
194 . 1 . 1 27 27 ASN HB2 H 1 2.992 0.000 . 2 . . . . A 27 ASN HB2 . 31224 1
195 . 1 . 1 27 27 ASN HB3 H 1 2.952 0.000 . 2 . . . . A 27 ASN HB3 . 31224 1
196 . 1 . 1 27 27 ASN HD21 H 1 7.303 0.000 . 2 . . . . A 27 ASN HD21 . 31224 1
197 . 1 . 1 27 27 ASN HD22 H 1 7.887 0.000 . 2 . . . . A 27 ASN HD22 . 31224 1
198 . 1 . 1 28 28 LEU H H 1 8.361 0.001 . 1 . . . . A 28 LEU H . 31224 1
199 . 1 . 1 28 28 LEU HA H 1 4.266 0.002 . 1 . . . . A 28 LEU HA . 31224 1
200 . 1 . 1 28 28 LEU HB2 H 1 2.065 0.001 . 2 . . . . A 28 LEU HB2 . 31224 1
201 . 1 . 1 28 28 LEU HB3 H 1 1.692 0.000 . 2 . . . . A 28 LEU HB3 . 31224 1
202 . 1 . 1 28 28 LEU HG H 1 1.854 0.000 . 1 . . . . A 28 LEU HG . 31224 1
203 . 1 . 1 28 28 LEU HD11 H 1 0.907 0.000 . 2 . . . . A 28 LEU HD11 . 31224 1
204 . 1 . 1 28 28 LEU HD12 H 1 0.907 0.000 . 2 . . . . A 28 LEU HD12 . 31224 1
205 . 1 . 1 28 28 LEU HD13 H 1 0.907 0.000 . 2 . . . . A 28 LEU HD13 . 31224 1
206 . 1 . 1 28 28 LEU HD21 H 1 1.053 0.000 . 2 . . . . A 28 LEU HD21 . 31224 1
207 . 1 . 1 28 28 LEU HD22 H 1 1.053 0.000 . 2 . . . . A 28 LEU HD22 . 31224 1
208 . 1 . 1 28 28 LEU HD23 H 1 1.053 0.000 . 2 . . . . A 28 LEU HD23 . 31224 1
209 . 1 . 1 29 29 LYS H H 1 8.037 0.001 . 1 . . . . A 29 LYS H . 31224 1
210 . 1 . 1 29 29 LYS HA H 1 3.956 0.001 . 1 . . . . A 29 LYS HA . 31224 1
211 . 1 . 1 29 29 LYS HB2 H 1 1.953 0.000 . 2 . . . . A 29 LYS HB2 . 31224 1
212 . 1 . 1 29 29 LYS HB3 H 1 1.408 0.000 . 2 . . . . A 29 LYS HB3 . 31224 1
213 . 1 . 1 29 29 LYS HG2 H 1 2.102 0.000 . 2 . . . . A 29 LYS HG2 . 31224 1
214 . 1 . 1 29 29 LYS HG3 H 1 1.974 0.000 . 2 . . . . A 29 LYS HG3 . 31224 1
215 . 1 . 1 29 29 LYS HD2 H 1 1.778 0.001 . 2 . . . . A 29 LYS HD2 . 31224 1
216 . 1 . 1 29 29 LYS HD3 H 1 1.778 0.001 . 2 . . . . A 29 LYS HD3 . 31224 1
217 . 1 . 1 29 29 LYS HE2 H 1 2.916 0.001 . 2 . . . . A 29 LYS HE2 . 31224 1
218 . 1 . 1 29 29 LYS HE3 H 1 2.916 0.001 . 2 . . . . A 29 LYS HE3 . 31224 1
219 . 1 . 1 30 30 A1BEB H H 1 8.008 0.000 . 1 . . . . A 30 A1BEB H . 31224 1
220 . 1 . 1 30 30 A1BEB H1 H 1 1.747 0.000 . . . . . . A 30 A1BEB H1 . 31224 1
221 . 1 . 1 30 30 A1BEB HB2 H 1 1.946 0.000 . 2 . . . . A 30 A1BEB HB2 . 31224 1
222 . 1 . 1 30 30 A1BEB HB21 H 1 1.304 0.000 . . . . . . A 30 A1BEB HB21 . 31224 1
223 . 1 . 1 30 30 A1BEB HB22 H 1 1.304 0.000 . . . . . . A 30 A1BEB HB22 . 31224 1
224 . 1 . 1 30 30 A1BEB HB23 H 1 1.304 0.000 . . . . . . A 30 A1BEB HB23 . 31224 1
225 . 1 . 1 30 30 A1BEB HB3 H 1 2.273 0.001 . 2 . . . . A 30 A1BEB HB3 . 31224 1
226 . 1 . 1 30 30 A1BEB HD3 H 1 1.747 0.000 . . . . . . A 30 A1BEB HD3 . 31224 1
227 . 1 . 1 30 30 A1BEB HE2 H 1 3.042 0.002 . . . . . . A 30 A1BEB HE2 . 31224 1
228 . 1 . 1 30 30 A1BEB HE3 H 1 3.042 0.002 . . . . . . A 30 A1BEB HE3 . 31224 1
229 . 1 . 1 30 30 A1BEB HG2 H 1 1.147 0.000 . 2 . . . . A 30 A1BEB HG2 . 31224 1
230 . 1 . 1 30 30 A1BEB HG3 H 1 1.519 0.000 . 2 . . . . A 30 A1BEB HG3 . 31224 1
231 . 1 . 1 31 31 GLU H H 1 8.179 0.001 . 1 . . . . A 31 GLU H . 31224 1
232 . 1 . 1 31 31 GLU HA H 1 4.075 0.000 . 1 . . . . A 31 GLU HA . 31224 1
233 . 1 . 1 31 31 GLU HB2 H 1 2.180 0.000 . 2 . . . . A 31 GLU HB2 . 31224 1
234 . 1 . 1 31 31 GLU HG2 H 1 2.357 0.006 . 2 . . . . A 31 GLU HG2 . 31224 1
235 . 1 . 1 32 32 LYS H H 1 7.733 0.001 . 1 . . . . A 32 LYS H . 31224 1
236 . 1 . 1 32 32 LYS HA H 1 4.333 0.000 . 1 . . . . A 32 LYS HA . 31224 1
237 . 1 . 1 32 32 LYS HB2 H 1 1.709 0.003 . 2 . . . . A 32 LYS HB2 . 31224 1
238 . 1 . 1 32 32 LYS HB3 H 1 1.673 0.002 . 2 . . . . A 32 LYS HB3 . 31224 1
239 . 1 . 1 32 32 LYS HG2 H 1 1.059 0.002 . 2 . . . . A 32 LYS HG2 . 31224 1
240 . 1 . 1 32 32 LYS HG3 H 1 1.059 0.002 . 2 . . . . A 32 LYS HG3 . 31224 1
241 . 1 . 1 32 32 LYS HD2 H 1 1.507 0.000 . 2 . . . . A 32 LYS HD2 . 31224 1
242 . 1 . 1 32 32 LYS HD3 H 1 1.507 0.000 . 2 . . . . A 32 LYS HD3 . 31224 1
243 . 1 . 1 32 32 LYS HE2 H 1 2.827 0.001 . 2 . . . . A 32 LYS HE2 . 31224 1
244 . 1 . 1 32 32 LYS HE3 H 1 2.827 0.001 . 2 . . . . A 32 LYS HE3 . 31224 1
245 . 1 . 1 33 33 GLY H H 1 7.982 0.000 . 1 . . . . A 33 GLY H . 31224 1
246 . 1 . 1 33 33 GLY HA2 H 1 3.660 0.000 . 2 . . . . A 33 GLY HA2 . 31224 1
247 . 1 . 1 34 34 LEU H H 1 7.869 0.000 . 1 . . . . A 34 LEU H . 31224 1
248 . 1 . 1 34 34 LEU HA H 1 4.354 0.002 . 1 . . . . A 34 LEU HA . 31224 1
249 . 1 . 1 34 34 LEU HB2 H 1 1.446 0.000 . 2 . . . . A 34 LEU HB2 . 31224 1
250 . 1 . 1 34 34 LEU HB3 H 1 1.446 0.000 . 2 . . . . A 34 LEU HB3 . 31224 1
251 . 1 . 1 34 34 LEU HG H 1 1.445 0.000 . 1 . . . . A 34 LEU HG . 31224 1
252 . 1 . 1 34 34 LEU HD11 H 1 0.783 0.003 . 2 . . . . A 34 LEU HD11 . 31224 1
253 . 1 . 1 34 34 LEU HD12 H 1 0.783 0.003 . 2 . . . . A 34 LEU HD12 . 31224 1
254 . 1 . 1 34 34 LEU HD13 H 1 0.783 0.003 . 2 . . . . A 34 LEU HD13 . 31224 1
255 . 1 . 1 34 34 LEU HD21 H 1 0.783 0.003 . 2 . . . . A 34 LEU HD21 . 31224 1
256 . 1 . 1 34 34 LEU HD22 H 1 0.783 0.003 . 2 . . . . A 34 LEU HD22 . 31224 1
257 . 1 . 1 34 34 LEU HD23 H 1 0.783 0.003 . 2 . . . . A 34 LEU HD23 . 31224 1
258 . 1 . 1 35 35 PHE H H 1 7.975 0.001 . 1 . . . . A 35 PHE H . 31224 1
259 . 1 . 1 35 35 PHE HA H 1 4.488 0.000 . 1 . . . . A 35 PHE HA . 31224 1
260 . 1 . 1 35 35 PHE HB2 H 1 3.213 0.000 . 2 . . . . A 35 PHE HB2 . 31224 1
261 . 1 . 1 35 35 PHE HB3 H 1 2.952 0.000 . 2 . . . . A 35 PHE HB3 . 31224 1
262 . 1 . 1 35 35 PHE HD1 H 1 7.259 0.000 . 3 . . . . A 35 PHE HD1 . 31224 1
263 . 1 . 1 35 35 PHE HD2 H 1 7.259 0.000 . 3 . . . . A 35 PHE HD2 . 31224 1
264 . 1 . 1 35 35 PHE HE1 H 1 7.356 0.000 . 3 . . . . A 35 PHE HE1 . 31224 1
265 . 1 . 1 35 35 PHE HE2 H 1 7.356 0.000 . 3 . . . . A 35 PHE HE2 . 31224 1
266 . 1 . 1 35 35 PHE HZ H 1 7.284 0.024 . 1 . . . . A 35 PHE HZ . 31224 1
267 . 1 . 1 36 36 NH2 HN1 H 1 7.258 0.000 . 2 . . . . A 36 NH2 HN1 . 31224 1
268 . 1 . 1 36 36 NH2 HN2 H 1 7.633 0.000 . 2 . . . . A 36 NH2 HN2 . 31224 1
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