data_5922
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5922
_Entry.Title
;
Solution Structure of the HERG K+ channel S5-P extracellular linker
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-08-27
_Entry.Accession_date 2003-08-28
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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.Entry_ID
1 A. Torres . M. . 5922
2 P. Bansal . S. . 5922
3 M. Sunde . . . 5922
4 C. Clarke . E. . 5922
5 J. Bursill . A. . 5922
6 D. Smith . J. . 5922
7 A. Bauskin . . . 5922
8 S. Breit . N. . 5922
9 T. Campbell . J. . 5922
10 P. Alewood . . . 5922
11 P. Kuchel . W. . 5922
12 J. Vandenberg . I. . 5922
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5922
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 250 5922
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
4 . . 2008-08-11 2003-08-27 update BMRB 'Updating non-standard residue' 5922
3 . . 2008-07-11 2003-08-27 update BMRB 'Updating non-standard residue' 5922
2 . . 2008-03-24 . update BMRB . 5922
1 . . 2003-12-19 2003-08-27 original author . 5922
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5922
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 12902341
_Citation.Full_citation .
_Citation.Title
;
Structure of the HERG K+ channel S5P extracellular linker: Role of an
amphipathic alpha-helix in c-type inactivation
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Chem.'
_Citation.Journal_name_full .
_Citation.Journal_volume 278
_Citation.Journal_issue 43
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 42136
_Citation.Page_last 42148
_Citation.Year 2003
_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.Entry_ID
_Citation_author.Citation_ID
1 A. Torres . M. . 5922 1
2 P. Bansal . S. . 5922 1
3 M. Sunde . . . 5922 1
4 C. Clarke . E. . 5922 1
5 J. Bursill . A. . 5922 1
6 D. Smith . J. . 5922 1
7 A. Bauskin . . . 5922 1
8 S. Breit . N. . 5922 1
9 T. Campbell . J. . 5922 1
10 P. Alewood . F. . 5922 1
11 P. Kuchel . W. . 5922 1
12 J. Vandenberg . I. . 5922 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'two helices' 5922 1
'amphiphatic helix' 5922 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_HERG_S5-P
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_HERG_S5-P
_Assembly.Entry_ID 5922
_Assembly.ID 1
_Assembly.Name 'Potassium voltage-gated channel subfamily H member 2'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5922 1
stop_
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 'Potassium voltage-gated channel subfamily H member 2' 1 $HERG_S5-P . . . native . . . . . 5922 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
. PDB 1UJL . . . . . 'Met-5 and Met-10 replaced by Norleucines.' 5922 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'Potassium voltage-gated channel subfamily H member 2' system 5922 1
'HERG S5-P' abbreviation 5922 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
ion-channel 5922 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_HERG_S5-P
_Entity.Sf_category entity
_Entity.Sf_framecode HERG_S5-P
_Entity.Entry_ID 5922
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'HERG S5-P linker'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
AIGNXEQPHXDSRIGWLHNL
GDQIGKPYNSSGLGGPSIKD
KY
;
_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 .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 42
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2005-12-09
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'HERG S5-P linker' common 5922 1
'HERG S5-P' abbreviation 5922 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 . ALA . 5922 1
2 . ILE . 5922 1
3 . GLY . 5922 1
4 . ASN . 5922 1
5 . NLE . 5922 1
6 . GLU . 5922 1
7 . GLN . 5922 1
8 . PRO . 5922 1
9 . HIS . 5922 1
10 . NLE . 5922 1
11 . ASP . 5922 1
12 . SER . 5922 1
13 . ARG . 5922 1
14 . ILE . 5922 1
15 . GLY . 5922 1
16 . TRP . 5922 1
17 . LEU . 5922 1
18 . HIS . 5922 1
19 . ASN . 5922 1
20 . LEU . 5922 1
21 . GLY . 5922 1
22 . ASP . 5922 1
23 . GLN . 5922 1
24 . ILE . 5922 1
25 . GLY . 5922 1
26 . LYS . 5922 1
27 . PRO . 5922 1
28 . TYR . 5922 1
29 . ASN . 5922 1
30 . SER . 5922 1
31 . SER . 5922 1
32 . GLY . 5922 1
33 . LEU . 5922 1
34 . GLY . 5922 1
35 . GLY . 5922 1
36 . PRO . 5922 1
37 . SER . 5922 1
38 . ILE . 5922 1
39 . LYS . 5922 1
40 . ASP . 5922 1
41 . LYS . 5922 1
42 . TYR . 5922 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
. ALA 1 1 5922 1
. ILE 2 2 5922 1
. GLY 3 3 5922 1
. ASN 4 4 5922 1
. NLE 5 5 5922 1
. GLU 6 6 5922 1
. GLN 7 7 5922 1
. PRO 8 8 5922 1
. HIS 9 9 5922 1
. NLE 10 10 5922 1
. ASP 11 11 5922 1
. SER 12 12 5922 1
. ARG 13 13 5922 1
. ILE 14 14 5922 1
. GLY 15 15 5922 1
. TRP 16 16 5922 1
. LEU 17 17 5922 1
. HIS 18 18 5922 1
. ASN 19 19 5922 1
. LEU 20 20 5922 1
. GLY 21 21 5922 1
. ASP 22 22 5922 1
. GLN 23 23 5922 1
. ILE 24 24 5922 1
. GLY 25 25 5922 1
. LYS 26 26 5922 1
. PRO 27 27 5922 1
. TYR 28 28 5922 1
. ASN 29 29 5922 1
. SER 30 30 5922 1
. SER 31 31 5922 1
. GLY 32 32 5922 1
. LEU 33 33 5922 1
. GLY 34 34 5922 1
. GLY 35 35 5922 1
. PRO 36 36 5922 1
. SER 37 37 5922 1
. ILE 38 38 5922 1
. LYS 39 39 5922 1
. ASP 40 40 5922 1
. LYS 41 41 5922 1
. TYR 42 42 5922 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 5922
_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.Subvariant
_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.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $HERG_S5-P . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5922 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 5922
_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_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_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.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $HERG_S5-P . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Met-5 and Met-10 replaced by norleucines' . . 5922 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_NLE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NLE
_Chem_comp.Entry_ID 5922
_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 1999-07-08
_Chem_comp.Modified_date 2011-12-14
_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.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 .
_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
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 5922 NLE
LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 5922 NLE
O=C(O)C(N)CCCC SMILES ACDLabs 10.04 5922 NLE
CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 5922 NLE
CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5922 NLE
CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 5922 NLE
CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5922 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
L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 5922 NLE
'(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5922 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
C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 5922 NLE
CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 5922 NLE
CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 5922 NLE
CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 5922 NLE
CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 5922 NLE
CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 5922 NLE
H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 5922 NLE
HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 5922 NLE
HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 5922 NLE
HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 5922 NLE
HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 5922 NLE
HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 5922 NLE
HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 5922 NLE
HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 5922 NLE
HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 5922 NLE
HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 5922 NLE
HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 5922 NLE
HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 5922 NLE
HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 5922 NLE
N N N N . N . . N 0 . . . 1 no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 5922 NLE
O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 5922 NLE
OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 5922 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 no N 1 . 5922 NLE
2 . SING N H no N 2 . 5922 NLE
3 . SING N HN2 no N 3 . 5922 NLE
4 . SING CA C no N 4 . 5922 NLE
5 . SING CA CB no N 5 . 5922 NLE
6 . SING CA HA no N 6 . 5922 NLE
7 . DOUB C O no N 7 . 5922 NLE
8 . SING C OXT no N 8 . 5922 NLE
9 . SING OXT HXT no N 9 . 5922 NLE
10 . SING CB CG no N 10 . 5922 NLE
11 . SING CB HB2 no N 11 . 5922 NLE
12 . SING CB HB3 no N 12 . 5922 NLE
13 . SING CG CD no N 13 . 5922 NLE
14 . SING CG HG2 no N 14 . 5922 NLE
15 . SING CG HG3 no N 15 . 5922 NLE
16 . SING CD CE no N 16 . 5922 NLE
17 . SING CD HD2 no N 17 . 5922 NLE
18 . SING CD HD3 no N 18 . 5922 NLE
19 . SING CE HE1 no N 19 . 5922 NLE
20 . SING CE HE2 no N 20 . 5922 NLE
21 . SING CE HE3 no N 21 . 5922 NLE
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5922
_Sample.ID 1
_Sample.Type micelles
_Sample.Sub_type .
_Sample.Details 'SDS micelles'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_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 'HERG S5-P linker' . . . 1 $HERG_S5-P . . 1.4 . . mM . . . . 5922 1
2 SDS . . . . . . . 100 . . mM . . . . 5922 1
3 D2O . . . . . . . 10 . . % . . . . 5922 1
4 H2O . . . . . . . 90 . . % . . . . 5922 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 5922
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 3.3 0.2 n/a 5922 1
temperature 303 1 K 5922 1
'ionic strength' 0 . M 5922 1
pressure 1 . atm 5922 1
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 5922
_Software.ID 1
_Software.Name XWINNMR
_Software.Version 3.1
_Software.Details Bruker
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 5922 1
stop_
save_
save_XEASY
_Software.Sf_category software
_Software.Sf_framecode XEASY
_Software.Entry_ID 5922
_Software.ID 2
_Software.Name XEASY
_Software.Version 1.3.13
_Software.Details 'Bartels, C., Xia, T., Billeter, M., Guntert, P., Wuthrich, K.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5922 2
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 5922
_Software.ID 3
_Software.Name DYANA
_Software.Version 1.5
_Software.Details 'Guntert, P., Mumenthaler, C., Wuthrich, K.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 5922 3
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 5922
_Software.ID 4
_Software.Name CNS
_Software.Version 1.1
_Software.Details
;
Brunger, A. T., Adams, P.D., Clore, G.M., DeLano, W.L., Gros, P.,
Grosse-Kunstleve, R.W., Jiang, J.S., Kuszewski, J., Nilges, M., Pannu, N.S.,
Read, R.J., Rice, L.M., Simonson, T., Warren, G.L.
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 5922 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 5922
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AVANCE
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5922
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer Bruker AVANCE . 600 . . . 5922 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 5922
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5922 1
stop_
save_
save_NMR_applied_experiment
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_applied_experiment
_NMR_spec_expt.Entry_ID 5922
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '2D NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5922
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5922 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_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 5922
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 $sample_1 . 5922 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.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 ALA HA H 1 4.245 0.010 . 1 . . . . . . . . 5922 1
2 . 1 1 1 1 ALA HB1 H 1 1.574 0.010 . 1 . . . . . . . . 5922 1
3 . 1 1 1 1 ALA HB2 H 1 1.574 0.010 . 1 . . . . . . . . 5922 1
4 . 1 1 1 1 ALA HB3 H 1 1.574 0.010 . 1 . . . . . . . . 5922 1
5 . 1 1 2 2 ILE H H 1 8.390 0.010 . 1 . . . . . . . . 5922 1
6 . 1 1 2 2 ILE HA H 1 4.131 0.010 . 1 . . . . . . . . 5922 1
7 . 1 1 2 2 ILE HB H 1 1.910 0.010 . 1 . . . . . . . . 5922 1
8 . 1 1 2 2 ILE HG12 H 1 1.250 0.010 . 1 . . . . . . . . 5922 1
9 . 1 1 2 2 ILE HG13 H 1 1.572 0.010 . 1 . . . . . . . . 5922 1
10 . 1 1 2 2 ILE HG21 H 1 0.966 0.010 . 1 . . . . . . . . 5922 1
11 . 1 1 2 2 ILE HG22 H 1 0.966 0.010 . 1 . . . . . . . . 5922 1
12 . 1 1 2 2 ILE HG23 H 1 0.966 0.010 . 1 . . . . . . . . 5922 1
13 . 1 1 2 2 ILE HD11 H 1 0.920 0.010 . 1 . . . . . . . . 5922 1
14 . 1 1 2 2 ILE HD12 H 1 0.920 0.010 . 1 . . . . . . . . 5922 1
15 . 1 1 2 2 ILE HD13 H 1 0.920 0.010 . 1 . . . . . . . . 5922 1
16 . 1 1 3 3 GLY H H 1 8.277 0.010 . 1 . . . . . . . . 5922 1
17 . 1 1 3 3 GLY HA2 H 1 3.926 0.010 . 1 . . . . . . . . 5922 1
18 . 1 1 4 4 ASN H H 1 8.157 0.010 . 1 . . . . . . . . 5922 1
19 . 1 1 4 4 ASN HA H 1 4.760 0.010 . 1 . . . . . . . . 5922 1
20 . 1 1 4 4 ASN HB2 H 1 2.755 0.010 . 1 . . . . . . . . 5922 1
21 . 1 1 4 4 ASN HB3 H 1 2.903 0.010 . 1 . . . . . . . . 5922 1
22 . 1 1 4 4 ASN HD21 H 1 6.818 0.010 . 1 . . . . . . . . 5922 1
23 . 1 1 4 4 ASN HD22 H 1 7.531 0.010 . 1 . . . . . . . . 5922 1
24 . 1 1 5 5 NLE H H 1 7.974 0.010 . 1 . . . . . . . . 5922 1
25 . 1 1 5 5 NLE HA H 1 4.212 0.010 . 1 . . . . . . . . 5922 1
26 . 1 1 5 5 NLE HB2 H 1 1.410 0.010 . 1 . . . . . . . . 5922 1
27 . 1 1 5 5 NLE HB3 H 1 1.815 0.010 . 1 . . . . . . . . 5922 1
28 . 1 1 5 5 NLE HG2 H 1 1.342 0.010 . 1 . . . . . . . . 5922 1
29 . 1 1 5 5 NLE HD2 H 1 0.902 0.010 . 1 . . . . . . . . 5922 1
30 . 1 1 6 6 GLU H H 1 7.963 0.010 . 1 . . . . . . . . 5922 1
31 . 1 1 6 6 GLU HA H 1 4.392 0.010 . 1 . . . . . . . . 5922 1
32 . 1 1 6 6 GLU HB2 H 1 1.980 0.010 . 1 . . . . . . . . 5922 1
33 . 1 1 6 6 GLU HB3 H 1 2.125 0.010 . 1 . . . . . . . . 5922 1
34 . 1 1 6 6 GLU HG2 H 1 2.463 0.010 . 1 . . . . . . . . 5922 1
35 . 1 1 7 7 GLN H H 1 8.064 0.010 . 1 . . . . . . . . 5922 1
36 . 1 1 7 7 GLN HA H 1 4.451 0.010 . 1 . . . . . . . . 5922 1
37 . 1 1 7 7 GLN HB2 H 1 1.969 0.010 . 1 . . . . . . . . 5922 1
38 . 1 1 7 7 GLN HB3 H 1 2.034 0.010 . 1 . . . . . . . . 5922 1
39 . 1 1 7 7 GLN HG2 H 1 2.324 0.010 . 1 . . . . . . . . 5922 1
40 . 1 1 7 7 GLN HE21 H 1 6.716 0.010 . 1 . . . . . . . . 5922 1
41 . 1 1 7 7 GLN HE22 H 1 7.456 0.010 . 1 . . . . . . . . 5922 1
42 . 1 1 8 8 PRO HA H 1 4.464 0.010 . 1 . . . . . . . . 5922 1
43 . 1 1 8 8 PRO HB2 H 1 2.022 0.010 . 1 . . . . . . . . 5922 1
44 . 1 1 8 8 PRO HB3 H 1 2.284 0.010 . 1 . . . . . . . . 5922 1
45 . 1 1 8 8 PRO HG2 H 1 1.873 0.010 . 1 . . . . . . . . 5922 1
46 . 1 1 8 8 PRO HG3 H 1 1.965 0.010 . 1 . . . . . . . . 5922 1
47 . 1 1 8 8 PRO HD2 H 1 3.663 0.010 . 1 . . . . . . . . 5922 1
48 . 1 1 8 8 PRO HD3 H 1 3.780 0.010 . 1 . . . . . . . . 5922 1
49 . 1 1 9 9 HIS H H 1 8.376 0.010 . 1 . . . . . . . . 5922 1
50 . 1 1 9 9 HIS HA H 1 4.773 0.010 . 1 . . . . . . . . 5922 1
51 . 1 1 9 9 HIS HB2 H 1 3.244 0.010 . 1 . . . . . . . . 5922 1
52 . 1 1 9 9 HIS HB3 H 1 3.297 0.010 . 1 . . . . . . . . 5922 1
53 . 1 1 9 9 HIS HD2 H 1 7.369 0.010 . 1 . . . . . . . . 5922 1
54 . 1 1 9 9 HIS HE1 H 1 8.623 0.010 . 1 . . . . . . . . 5922 1
55 . 1 1 10 10 NLE H H 1 8.114 0.010 . 1 . . . . . . . . 5922 1
56 . 1 1 10 10 NLE HA H 1 4.168 0.010 . 1 . . . . . . . . 5922 1
57 . 1 1 10 10 NLE HB2 H 1 1.812 0.010 . 1 . . . . . . . . 5922 1
58 . 1 1 10 10 NLE HG2 H 1 1.339 0.010 . 1 . . . . . . . . 5922 1
59 . 1 1 10 10 NLE HD2 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1
60 . 1 1 11 11 ASP H H 1 8.439 0.010 . 1 . . . . . . . . 5922 1
61 . 1 1 11 11 ASP HA H 1 4.591 0.010 . 1 . . . . . . . . 5922 1
62 . 1 1 11 11 ASP HB2 H 1 2.931 0.010 . 1 . . . . . . . . 5922 1
63 . 1 1 12 12 SER H H 1 8.076 0.010 . 1 . . . . . . . . 5922 1
64 . 1 1 12 12 SER HA H 1 4.446 0.010 . 1 . . . . . . . . 5922 1
65 . 1 1 12 12 SER HB2 H 1 3.945 0.010 . 1 . . . . . . . . 5922 1
66 . 1 1 13 13 ARG H H 1 8.105 0.010 . 1 . . . . . . . . 5922 1
67 . 1 1 13 13 ARG HA H 1 4.408 0.010 . 1 . . . . . . . . 5922 1
68 . 1 1 13 13 ARG HB2 H 1 1.926 0.010 . 1 . . . . . . . . 5922 1
69 . 1 1 13 13 ARG HG2 H 1 1.702 0.010 . 1 . . . . . . . . 5922 1
70 . 1 1 13 13 ARG HD2 H 1 3.074 0.010 . 1 . . . . . . . . 5922 1
71 . 1 1 13 13 ARG HD3 H 1 3.122 0.010 . 1 . . . . . . . . 5922 1
72 . 1 1 13 13 ARG HE H 1 7.125 0.010 . 1 . . . . . . . . 5922 1
73 . 1 1 14 14 ILE H H 1 7.763 0.010 . 1 . . . . . . . . 5922 1
74 . 1 1 14 14 ILE HA H 1 4.050 0.010 . 1 . . . . . . . . 5922 1
75 . 1 1 14 14 ILE HB H 1 1.894 0.010 . 1 . . . . . . . . 5922 1
76 . 1 1 14 14 ILE HG12 H 1 1.223 0.010 . 1 . . . . . . . . 5922 1
77 . 1 1 14 14 ILE HG13 H 1 1.493 0.010 . 1 . . . . . . . . 5922 1
78 . 1 1 14 14 ILE HG21 H 1 0.857 0.010 . 1 . . . . . . . . 5922 1
79 . 1 1 14 14 ILE HG22 H 1 0.857 0.010 . 1 . . . . . . . . 5922 1
80 . 1 1 14 14 ILE HG23 H 1 0.857 0.010 . 1 . . . . . . . . 5922 1
81 . 1 1 14 14 ILE HD11 H 1 0.811 0.010 . 1 . . . . . . . . 5922 1
82 . 1 1 14 14 ILE HD12 H 1 0.811 0.010 . 1 . . . . . . . . 5922 1
83 . 1 1 14 14 ILE HD13 H 1 0.811 0.010 . 1 . . . . . . . . 5922 1
84 . 1 1 15 15 GLY H H 1 8.341 0.010 . 1 . . . . . . . . 5922 1
85 . 1 1 15 15 GLY HA2 H 1 3.902 0.010 . 1 . . . . . . . . 5922 1
86 . 1 1 15 15 GLY HA3 H 1 4.040 0.010 . 1 . . . . . . . . 5922 1
87 . 1 1 16 16 TRP H H 1 7.770 0.010 . 1 . . . . . . . . 5922 1
88 . 1 1 16 16 TRP HA H 1 4.414 0.010 . 1 . . . . . . . . 5922 1
89 . 1 1 16 16 TRP HB2 H 1 3.381 0.010 . 1 . . . . . . . . 5922 1
90 . 1 1 16 16 TRP HB3 H 1 3.431 0.010 . 1 . . . . . . . . 5922 1
91 . 1 1 16 16 TRP HD1 H 1 7.376 0.010 . 1 . . . . . . . . 5922 1
92 . 1 1 16 16 TRP HE3 H 1 7.418 0.010 . 1 . . . . . . . . 5922 1
93 . 1 1 16 16 TRP HE1 H 1 9.963 0.010 . 1 . . . . . . . . 5922 1
94 . 1 1 16 16 TRP HZ3 H 1 6.958 0.010 . 1 . . . . . . . . 5922 1
95 . 1 1 16 16 TRP HZ2 H 1 7.410 0.010 . 1 . . . . . . . . 5922 1
96 . 1 1 16 16 TRP HH2 H 1 7.065 0.010 . 1 . . . . . . . . 5922 1
97 . 1 1 17 17 LEU H H 1 7.758 0.010 . 1 . . . . . . . . 5922 1
98 . 1 1 17 17 LEU HA H 1 3.904 0.010 . 1 . . . . . . . . 5922 1
99 . 1 1 17 17 LEU HB2 H 1 1.487 0.010 . 1 . . . . . . . . 5922 1
100 . 1 1 17 17 LEU HD11 H 1 0.812 0.010 . 1 . . . . . . . . 5922 1
101 . 1 1 17 17 LEU HD12 H 1 0.812 0.010 . 1 . . . . . . . . 5922 1
102 . 1 1 17 17 LEU HD13 H 1 0.812 0.010 . 1 . . . . . . . . 5922 1
103 . 1 1 17 17 LEU HD21 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1
104 . 1 1 17 17 LEU HD22 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1
105 . 1 1 17 17 LEU HD23 H 1 0.890 0.010 . 1 . . . . . . . . 5922 1
106 . 1 1 17 17 LEU HG H 1 1.584 0.010 . 1 . . . . . . . . 5922 1
107 . 1 1 18 18 HIS H H 1 8.038 0.010 . 1 . . . . . . . . 5922 1
108 . 1 1 18 18 HIS HA H 1 4.404 0.010 . 1 . . . . . . . . 5922 1
109 . 1 1 18 18 HIS HB2 H 1 3.289 0.010 . 1 . . . . . . . . 5922 1
110 . 1 1 18 18 HIS HB3 H 1 3.339 0.010 . 1 . . . . . . . . 5922 1
111 . 1 1 18 18 HIS HD2 H 1 7.353 0.010 . 1 . . . . . . . . 5922 1
112 . 1 1 18 18 HIS HE1 H 1 8.645 0.010 . 1 . . . . . . . . 5922 1
113 . 1 1 19 19 ASN H H 1 8.065 0.010 . 1 . . . . . . . . 5922 1
114 . 1 1 19 19 ASN HA H 1 4.570 0.010 . 1 . . . . . . . . 5922 1
115 . 1 1 19 19 ASN HB2 H 1 2.766 0.010 . 1 . . . . . . . . 5922 1
116 . 1 1 19 19 ASN HB3 H 1 2.882 0.010 . 1 . . . . . . . . 5922 1
117 . 1 1 19 19 ASN HD21 H 1 6.855 0.010 . 1 . . . . . . . . 5922 1
118 . 1 1 19 19 ASN HD22 H 1 7.458 0.010 . 1 . . . . . . . . 5922 1
119 . 1 1 20 20 LEU H H 1 7.812 0.010 . 1 . . . . . . . . 5922 1
120 . 1 1 20 20 LEU HA H 1 4.118 0.010 . 1 . . . . . . . . 5922 1
121 . 1 1 20 20 LEU HB2 H 1 1.653 0.010 . 1 . . . . . . . . 5922 1
122 . 1 1 20 20 LEU HG H 1 1.602 0.010 . 1 . . . . . . . . 5922 1
123 . 1 1 20 20 LEU HD11 H 1 0.840 0.010 . 1 . . . . . . . . 5922 1
124 . 1 1 20 20 LEU HD12 H 1 0.840 0.010 . 1 . . . . . . . . 5922 1
125 . 1 1 20 20 LEU HD13 H 1 0.840 0.010 . 1 . . . . . . . . 5922 1
126 . 1 1 21 21 GLY H H 1 8.349 0.010 . 1 . . . . . . . . 5922 1
127 . 1 1 21 21 GLY HA2 H 1 3.860 0.010 . 1 . . . . . . . . 5922 1
128 . 1 1 22 22 ASP H H 1 7.934 0.010 . 1 . . . . . . . . 5922 1
129 . 1 1 22 22 ASP HA H 1 4.609 0.010 . 1 . . . . . . . . 5922 1
130 . 1 1 22 22 ASP HB2 H 1 2.958 0.010 . 1 . . . . . . . . 5922 1
131 . 1 1 23 23 GLN H H 1 8.046 0.010 . 1 . . . . . . . . 5922 1
132 . 1 1 23 23 GLN HA H 1 4.329 0.010 . 1 . . . . . . . . 5922 1
133 . 1 1 23 23 GLN HB2 H 1 2.115 0.010 . 1 . . . . . . . . 5922 1
134 . 1 1 23 23 GLN HG2 H 1 2.409 0.010 . 1 . . . . . . . . 5922 1
135 . 1 1 23 23 GLN HE21 H 1 6.717 0.010 . 1 . . . . . . . . 5922 1
136 . 1 1 23 23 GLN HE22 H 1 7.310 0.010 . 1 . . . . . . . . 5922 1
137 . 1 1 24 24 ILE H H 1 7.679 0.010 . 1 . . . . . . . . 5922 1
138 . 1 1 24 24 ILE HA H 1 4.159 0.010 . 1 . . . . . . . . 5922 1
139 . 1 1 24 24 ILE HB H 1 1.968 0.010 . 1 . . . . . . . . 5922 1
140 . 1 1 24 24 ILE HG12 H 1 1.283 0.010 . 1 . . . . . . . . 5922 1
141 . 1 1 24 24 ILE HG13 H 1 1.592 0.010 . 1 . . . . . . . . 5922 1
142 . 1 1 24 24 ILE HG21 H 1 0.976 0.010 . 1 . . . . . . . . 5922 1
143 . 1 1 24 24 ILE HG22 H 1 0.976 0.010 . 1 . . . . . . . . 5922 1
144 . 1 1 24 24 ILE HG23 H 1 0.976 0.010 . 1 . . . . . . . . 5922 1
145 . 1 1 24 24 ILE HD11 H 1 0.887 0.010 . 1 . . . . . . . . 5922 1
146 . 1 1 24 24 ILE HD12 H 1 0.887 0.010 . 1 . . . . . . . . 5922 1
147 . 1 1 24 24 ILE HD13 H 1 0.887 0.010 . 1 . . . . . . . . 5922 1
148 . 1 1 25 25 GLY H H 1 8.015 0.010 . 1 . . . . . . . . 5922 1
149 . 1 1 25 25 GLY HA2 H 1 3.905 0.010 . 1 . . . . . . . . 5922 1
150 . 1 1 25 25 GLY HA3 H 1 3.943 0.010 . 1 . . . . . . . . 5922 1
151 . 1 1 26 26 LYS H H 1 7.832 0.010 . 1 . . . . . . . . 5922 1
152 . 1 1 26 26 LYS HA H 1 4.541 0.010 . 1 . . . . . . . . 5922 1
153 . 1 1 26 26 LYS HB2 H 1 1.717 0.010 . 1 . . . . . . . . 5922 1
154 . 1 1 26 26 LYS HB3 H 1 1.739 0.010 . 1 . . . . . . . . 5922 1
155 . 1 1 26 26 LYS HG2 H 1 1.442 0.010 . 1 . . . . . . . . 5922 1
156 . 1 1 26 26 LYS HG3 H 1 1.461 0.010 . 1 . . . . . . . . 5922 1
157 . 1 1 26 26 LYS HZ1 H 1 7.434 0.010 . 1 . . . . . . . . 5922 1
158 . 1 1 26 26 LYS HZ2 H 1 7.434 0.010 . 1 . . . . . . . . 5922 1
159 . 1 1 26 26 LYS HZ3 H 1 7.434 0.010 . 1 . . . . . . . . 5922 1
160 . 1 1 27 27 PRO HA H 1 4.438 0.010 . 1 . . . . . . . . 5922 1
161 . 1 1 27 27 PRO HB2 H 1 1.858 0.010 . 1 . . . . . . . . 5922 1
162 . 1 1 27 27 PRO HG3 H 1 1.963 0.010 . 1 . . . . . . . . 5922 1
163 . 1 1 27 27 PRO HD2 H 1 3.632 0.010 . 1 . . . . . . . . 5922 1
164 . 1 1 27 27 PRO HD3 H 1 3.782 0.010 . 1 . . . . . . . . 5922 1
165 . 1 1 28 28 TYR H H 1 7.832 0.010 . 1 . . . . . . . . 5922 1
166 . 1 1 28 28 TYR HA H 1 4.531 0.010 . 1 . . . . . . . . 5922 1
167 . 1 1 28 28 TYR HB2 H 1 3.019 0.010 . 1 . . . . . . . . 5922 1
168 . 1 1 28 28 TYR HD1 H 1 7.078 0.010 . 1 . . . . . . . . 5922 1
169 . 1 1 28 28 TYR HE1 H 1 6.813 0.010 . 1 . . . . . . . . 5922 1
170 . 1 1 29 29 ASN H H 1 8.121 0.010 . 1 . . . . . . . . 5922 1
171 . 1 1 29 29 ASN HA H 1 4.697 0.010 . 1 . . . . . . . . 5922 1
172 . 1 1 29 29 ASN HB2 H 1 2.717 0.010 . 1 . . . . . . . . 5922 1
173 . 1 1 29 29 ASN HB3 H 1 2.841 0.010 . 1 . . . . . . . . 5922 1
174 . 1 1 29 29 ASN HD21 H 1 6.851 0.010 . 1 . . . . . . . . 5922 1
175 . 1 1 29 29 ASN HD22 H 1 7.540 0.010 . 1 . . . . . . . . 5922 1
176 . 1 1 30 30 SER H H 1 8.123 0.010 . 1 . . . . . . . . 5922 1
177 . 1 1 30 30 SER HA H 1 4.407 0.010 . 1 . . . . . . . . 5922 1
178 . 1 1 30 30 SER HB2 H 1 3.874 0.010 . 1 . . . . . . . . 5922 1
179 . 1 1 30 30 SER HB3 H 1 3.999 0.010 . 1 . . . . . . . . 5922 1
180 . 1 1 31 31 SER H H 1 8.268 0.010 . 1 . . . . . . . . 5922 1
181 . 1 1 31 31 SER HA H 1 4.444 0.010 . 1 . . . . . . . . 5922 1
182 . 1 1 31 31 SER HB2 H 1 3.950 0.010 . 1 . . . . . . . . 5922 1
183 . 1 1 32 32 GLY H H 1 8.202 0.010 . 1 . . . . . . . . 5922 1
184 . 1 1 32 32 GLY HA2 H 1 3.951 0.010 . 1 . . . . . . . . 5922 1
185 . 1 1 32 32 GLY HA3 H 1 4.027 0.010 . 1 . . . . . . . . 5922 1
186 . 1 1 33 33 LEU H H 1 8.003 0.010 . 1 . . . . . . . . 5922 1
187 . 1 1 33 33 LEU HA H 1 4.358 0.010 . 1 . . . . . . . . 5922 1
188 . 1 1 33 33 LEU HB2 H 1 1.637 0.010 . 1 . . . . . . . . 5922 1
189 . 1 1 33 33 LEU HD11 H 1 0.892 0.010 . 1 . . . . . . . . 5922 1
190 . 1 1 33 33 LEU HD12 H 1 0.892 0.010 . 1 . . . . . . . . 5922 1
191 . 1 1 33 33 LEU HD13 H 1 0.892 0.010 . 1 . . . . . . . . 5922 1
192 . 1 1 33 33 LEU HD21 H 1 0.941 0.010 . 1 . . . . . . . . 5922 1
193 . 1 1 33 33 LEU HD22 H 1 0.941 0.010 . 1 . . . . . . . . 5922 1
194 . 1 1 33 33 LEU HD23 H 1 0.941 0.010 . 1 . . . . . . . . 5922 1
195 . 1 1 33 33 LEU HG H 1 1.599 0.010 . 1 . . . . . . . . 5922 1
196 . 1 1 34 34 GLY H H 1 8.195 0.010 . 1 . . . . . . . . 5922 1
197 . 1 1 34 34 GLY HA2 H 1 3.978 0.010 . 1 . . . . . . . . 5922 1
198 . 1 1 35 35 GLY H H 1 8.062 0.010 . 1 . . . . . . . . 5922 1
199 . 1 1 35 35 GLY HA2 H 1 4.092 0.010 . 1 . . . . . . . . 5922 1
200 . 1 1 36 36 PRO HA H 1 4.461 0.010 . 1 . . . . . . . . 5922 1
201 . 1 1 36 36 PRO HB2 H 1 2.316 0.010 . 1 . . . . . . . . 5922 1
202 . 1 1 36 36 PRO HG2 H 1 1.962 0.010 . 1 . . . . . . . . 5922 1
203 . 1 1 36 36 PRO HG3 H 1 2.039 0.010 . 1 . . . . . . . . 5922 1
204 . 1 1 36 36 PRO HD2 H 1 3.645 0.010 . 1 . . . . . . . . 5922 1
205 . 1 1 36 36 PRO HD3 H 1 3.688 0.010 . 1 . . . . . . . . 5922 1
206 . 1 1 37 37 SER H H 1 8.167 0.010 . 1 . . . . . . . . 5922 1
207 . 1 1 37 37 SER HA H 1 4.476 0.010 . 1 . . . . . . . . 5922 1
208 . 1 1 37 37 SER HB2 H 1 3.915 0.010 . 1 . . . . . . . . 5922 1
209 . 1 1 37 37 SER HB3 H 1 3.973 0.010 . 1 . . . . . . . . 5922 1
210 . 1 1 38 38 ILE H H 1 8.078 0.010 . 1 . . . . . . . . 5922 1
211 . 1 1 38 38 ILE HA H 1 4.040 0.010 . 1 . . . . . . . . 5922 1
212 . 1 1 38 38 ILE HB H 1 2.028 0.010 . 1 . . . . . . . . 5922 1
213 . 1 1 38 38 ILE HG12 H 1 1.311 0.010 . 1 . . . . . . . . 5922 1
214 . 1 1 38 38 ILE HG13 H 1 1.629 0.010 . 1 . . . . . . . . 5922 1
215 . 1 1 38 38 ILE HG21 H 1 1.005 0.010 . 1 . . . . . . . . 5922 1
216 . 1 1 38 38 ILE HG22 H 1 1.005 0.010 . 1 . . . . . . . . 5922 1
217 . 1 1 38 38 ILE HG23 H 1 1.005 0.010 . 1 . . . . . . . . 5922 1
218 . 1 1 38 38 ILE HD11 H 1 0.948 0.010 . 1 . . . . . . . . 5922 1
219 . 1 1 38 38 ILE HD12 H 1 0.948 0.010 . 1 . . . . . . . . 5922 1
220 . 1 1 38 38 ILE HD13 H 1 0.948 0.010 . 1 . . . . . . . . 5922 1
221 . 1 1 39 39 LYS H H 1 8.014 0.010 . 1 . . . . . . . . 5922 1
222 . 1 1 39 39 LYS HA H 1 4.090 0.010 . 1 . . . . . . . . 5922 1
223 . 1 1 39 39 LYS HB2 H 1 1.799 0.010 . 1 . . . . . . . . 5922 1
224 . 1 1 39 39 LYS HB3 H 1 1.853 0.010 . 1 . . . . . . . . 5922 1
225 . 1 1 39 39 LYS HD2 H 1 1.719 0.010 . 1 . . . . . . . . 5922 1
226 . 1 1 39 39 LYS HG2 H 1 1.452 0.010 . 1 . . . . . . . . 5922 1
227 . 1 1 39 39 LYS HE2 H 1 3.010 0.010 . 1 . . . . . . . . 5922 1
228 . 1 1 39 39 LYS HZ1 H 1 7.433 0.010 . 1 . . . . . . . . 5922 1
229 . 1 1 39 39 LYS HZ2 H 1 7.433 0.010 . 1 . . . . . . . . 5922 1
230 . 1 1 39 39 LYS HZ3 H 1 7.433 0.010 . 1 . . . . . . . . 5922 1
231 . 1 1 40 40 ASP H H 1 7.884 0.010 . 1 . . . . . . . . 5922 1
232 . 1 1 40 40 ASP HA H 1 4.618 0.010 . 1 . . . . . . . . 5922 1
233 . 1 1 40 40 ASP HB2 H 1 2.932 0.010 . 1 . . . . . . . . 5922 1
234 . 1 1 41 41 LYS H H 1 7.758 0.010 . 1 . . . . . . . . 5922 1
235 . 1 1 41 41 LYS HA H 1 4.165 0.010 . 1 . . . . . . . . 5922 1
236 . 1 1 41 41 LYS HB2 H 1 1.606 0.010 . 1 . . . . . . . . 5922 1
237 . 1 1 41 41 LYS HB3 H 1 1.700 0.010 . 1 . . . . . . . . 5922 1
238 . 1 1 41 41 LYS HG2 H 1 1.117 0.010 . 1 . . . . . . . . 5922 1
239 . 1 1 41 41 LYS HG3 H 1 1.263 0.010 . 1 . . . . . . . . 5922 1
240 . 1 1 41 41 LYS HD2 H 1 1.621 0.010 . 1 . . . . . . . . 5922 1
241 . 1 1 41 41 LYS HE2 H 1 2.954 0.010 . 1 . . . . . . . . 5922 1
242 . 1 1 41 41 LYS HZ1 H 1 7.413 0.010 . 1 . . . . . . . . 5922 1
243 . 1 1 41 41 LYS HZ2 H 1 7.413 0.010 . 1 . . . . . . . . 5922 1
244 . 1 1 41 41 LYS HZ3 H 1 7.413 0.010 . 1 . . . . . . . . 5922 1
245 . 1 1 42 42 TYR H H 1 7.669 0.010 . 1 . . . . . . . . 5922 1
246 . 1 1 42 42 TYR HA H 1 4.681 0.010 . 1 . . . . . . . . 5922 1
247 . 1 1 42 42 TYR HB2 H 1 2.844 0.010 . 1 . . . . . . . . 5922 1
248 . 1 1 42 42 TYR HB3 H 1 3.159 0.010 . 1 . . . . . . . . 5922 1
249 . 1 1 42 42 TYR HD1 H 1 7.120 0.010 . 1 . . . . . . . . 5922 1
250 . 1 1 42 42 TYR HE1 H 1 6.787 0.010 . 1 . . . . . . . . 5922 1
stop_
save_