data_7006
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 7006
_Entry.Title
;
Structure of human PYY
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2006-02-28
_Entry.Accession_date 2006-02-28
_Entry.Last_release_date 2006-10-19
_Entry.Original_release_date 2006-10-19
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_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 R. Nygaard . . . 7006
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 7006
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 199 7006
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 . . 2006-10-19 2006-02-28 original author . 7006
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2DEZ 'BMRB Entry Tracking System' 7006
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 7006
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16819834
_Citation.Full_citation .
_Citation.Title
;
The PP-Fold Solution Structure of Human Polypeptide YY and Human PYY3-36 As
Determined by NMR(,).
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 45
_Citation.Journal_issue 27
_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 8350
_Citation.Page_last 8357
_Citation.Year 2006
_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 R. Nygaard . . . 7006 1
2 S. Nielbo . . . 7006 1
3 T. Schwartz . W. . 7006 1
4 F. Poulsen . M. . 7006 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
helix 7006 1
neuropeptide 7006 1
peptide 7006 1
PP-fold 7006 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system
_Assembly.Entry_ID 7006
_Assembly.ID 1
_Assembly.Name 'Peptide YY'
_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 7006 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 'Peptide YY' 1 $YY . . . native . . . . . 7006 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 2DEZ . . . . . . 7006 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'Peptide YY' abbreviation 7006 1
'Peptide YY' system 7006 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_YY
_Entity.Sf_category entity
_Entity.Sf_framecode YY
_Entity.Entry_ID 7006
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'Peptide YY'
_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
;
YPIKPEAPGEDASPEELNRY
YASLRHYLNLVTRQRYX
;
_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 37
_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 2015-01-28
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no BMRB 7005 . Peptide_YY . . . . . 91.67 34 100.00 100.00 5.60e-14 . . . . 7006 1
2 no PDB 2DEZ . "Structure Of Human Pyy" . . . . . 97.22 37 100.00 100.00 1.74e-15 . . . . 7006 1
3 no PDB 2DF0 . "Solution Structure Of Human Pyy3-36" . . . . . 91.67 35 100.00 100.00 6.24e-14 . . . . 7006 1
4 no DBJ BAA02997 . "peptide YY precursor [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.15e-15 . . . . 7006 1
5 no DBJ BAA02998 . "peptide YY precursor variant [Homo sapiens]" . . . . . 97.22 90 100.00 100.00 1.79e-15 . . . . 7006 1
6 no DBJ BAA03000 . "peptide YY precursor [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.45e-15 . . . . 7006 1
7 no DBJ BAA03002 . "peptide YY precursor [Homo sapiens]" . . . . . 97.22 90 100.00 100.00 1.79e-15 . . . . 7006 1
8 no EMBL CAG46926 . "PYY [Homo sapiens]" . . . . . 97.22 90 100.00 100.00 1.97e-15 . . . . 7006 1
9 no GB AAA36433 . "peptide YY [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.15e-15 . . . . 7006 1
10 no GB AAB32641 . "peptide YY, PYY(1-36) [rabbits, intestinal mucosa, Peptide, 36 aa]" . . . . . 97.22 36 97.14 97.14 1.60e-14 . . . . 7006 1
11 no GB AAB32642 . "peptide YY, PYY(3-36) [rabbits, intestinal mucosa, Peptide, 34 aa]" . . . . . 88.89 34 100.00 100.00 3.30e-13 . . . . 7006 1
12 no GB AAH41057 . "Peptide YY [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.45e-15 . . . . 7006 1
13 no GB AIC59196 . "PYY, partial [synthetic construct]" . . . . . 97.22 97 100.00 100.00 2.45e-15 . . . . 7006 1
14 no REF NP_004151 . "peptide YY preproprotein [Homo sapiens]" . . . . . 97.22 97 100.00 100.00 2.15e-15 . . . . 7006 1
15 no REF XP_001113958 . "PREDICTED: peptide YY isoform 2 [Macaca mulatta]" . . . . . 97.22 97 97.14 100.00 1.10e-14 . . . . 7006 1
16 no REF XP_002719223 . "PREDICTED: peptide YY isoform X1 [Oryctolagus cuniculus]" . . . . . 97.22 188 97.14 97.14 8.30e-14 . . . . 7006 1
17 no REF XP_002748087 . "PREDICTED: peptide YY [Callithrix jacchus]" . . . . . 97.22 97 97.14 100.00 7.18e-15 . . . . 7006 1
18 no REF XP_003786336 . "PREDICTED: peptide YY [Otolemur garnettii]" . . . . . 97.22 88 97.14 97.14 3.51e-15 . . . . 7006 1
19 no SP P10082 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=PYY-I; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Pept" . . . . . 97.22 97 97.14 97.14 5.08e-14 . . . . 7006 1
20 no SP Q9TR93 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=PYY-I; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Pept" . . . . . 97.22 36 97.14 97.14 1.60e-14 . . . . 7006 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'Peptide YY' abbreviation 7006 1
'Peptide YY' common 7006 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 . TYR . 7006 1
2 . PRO . 7006 1
3 . ILE . 7006 1
4 . LYS . 7006 1
5 . PRO . 7006 1
6 . GLU . 7006 1
7 . ALA . 7006 1
8 . PRO . 7006 1
9 . GLY . 7006 1
10 . GLU . 7006 1
11 . ASP . 7006 1
12 . ALA . 7006 1
13 . SER . 7006 1
14 . PRO . 7006 1
15 . GLU . 7006 1
16 . GLU . 7006 1
17 . LEU . 7006 1
18 . ASN . 7006 1
19 . ARG . 7006 1
20 . TYR . 7006 1
21 . TYR . 7006 1
22 . ALA . 7006 1
23 . SER . 7006 1
24 . LEU . 7006 1
25 . ARG . 7006 1
26 . HIS . 7006 1
27 . TYR . 7006 1
28 . LEU . 7006 1
29 . ASN . 7006 1
30 . LEU . 7006 1
31 . VAL . 7006 1
32 . THR . 7006 1
33 . ARG . 7006 1
34 . GLN . 7006 1
35 . ARG . 7006 1
36 . TYR . 7006 1
37 . NH2 . 7006 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
. TYR 1 1 7006 1
. PRO 2 2 7006 1
. ILE 3 3 7006 1
. LYS 4 4 7006 1
. PRO 5 5 7006 1
. GLU 6 6 7006 1
. ALA 7 7 7006 1
. PRO 8 8 7006 1
. GLY 9 9 7006 1
. GLU 10 10 7006 1
. ASP 11 11 7006 1
. ALA 12 12 7006 1
. SER 13 13 7006 1
. PRO 14 14 7006 1
. GLU 15 15 7006 1
. GLU 16 16 7006 1
. LEU 17 17 7006 1
. ASN 18 18 7006 1
. ARG 19 19 7006 1
. TYR 20 20 7006 1
. TYR 21 21 7006 1
. ALA 22 22 7006 1
. SER 23 23 7006 1
. LEU 24 24 7006 1
. ARG 25 25 7006 1
. HIS 26 26 7006 1
. TYR 27 27 7006 1
. LEU 28 28 7006 1
. ASN 29 29 7006 1
. LEU 30 30 7006 1
. VAL 31 31 7006 1
. THR 32 32 7006 1
. ARG 33 33 7006 1
. GLN 34 34 7006 1
. ARG 35 35 7006 1
. TYR 36 36 7006 1
. NH2 37 37 7006 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 7006
_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 $YY . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7006 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 7006
_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 $YY . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7006 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID 7006
_Chem_comp.ID NH2
_Chem_comp.Provenance .
_Chem_comp.Name 'AMINO GROUP'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code NH2
_Chem_comp.Ambiguous_flag yes
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2008-10-14
_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 .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_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 .
_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 .
_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
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Mon Jun 20 13:59:18 2011
;
_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 7006 NH2
N SMILES ACDLabs 10.04 7006 NH2
[NH2] SMILES CACTVS 3.341 7006 NH2
[NH2] SMILES 'OpenEye OEToolkits' 1.5.0 7006 NH2
[NH2] SMILES_CANONICAL CACTVS 3.341 7006 NH2
[NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7006 NH2
QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 7006 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 7006 NH2
l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7006 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 7006 NH2
HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 7006 NH2
HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 7006 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 no N 1 . 7006 NH2
2 . SING N HN2 no N 2 . 7006 NH2
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 7006
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 'Peptide YY' . . . 1 $YY . . 1 . . mM . . . . 7006 1
2 NaOH . . . . . . . . . . . . . . . 7006 1
3 HCl . . . . . . . . . . . . . . . 7006 1
4 H2O . . . . . . . 90 . . % . . . . 7006 1
5 D2O . . . . . . . 10 . . % . . . . 7006 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 7006
_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 4.6 . pH 7006 1
temperature 298 . K 7006 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 7006
_Software.ID 1
_Software.Name NMRPipe
_Software.Version .
_Software.Details 'Delaglio, F.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 7006 1
stop_
save_
save_Pronto3D
_Software.Sf_category software
_Software.Sf_framecode Pronto3D
_Software.Entry_ID 7006
_Software.ID 2
_Software.Name Pronto3D
_Software.Version .
_Software.Details 'Kjaer, M.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 7006 2
stop_
save_
save_CYANA
_Software.Sf_category software
_Software.Sf_framecode CYANA
_Software.Entry_ID 7006
_Software.ID 3
_Software.Name CYANA
_Software.Version 1.0
_Software.Details 'Guntert, P.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 7006 3
stop_
save_
save_XPLOR-NIH
_Software.Sf_category software
_Software.Sf_framecode XPLOR-NIH
_Software.Entry_ID 7006
_Software.ID 4
_Software.Name 'X-PLOR NIH'
_Software.Version 2.9
_Software.Details 'Schwieters, C.'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 7006 4
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 7006
_Software.ID 5
_Software.Name CNS
_Software.Version 1.1
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 7006 5
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 7006
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model INOVA
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 7006
_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 Varian INOVA . 750 . . . 7006 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 7006
_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 DQF COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7006 1
2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7006 1
3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 7006 1
stop_
save_
save_NMR_spec_expt__0_1
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1
_NMR_spec_expt.Entry_ID 7006
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '2D DQF COSY'
_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_
save_NMR_spec_expt__0_2
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2
_NMR_spec_expt.Entry_ID 7006
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name '2D TOCSY'
_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_
save_NMR_spec_expt__0_3
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3
_NMR_spec_expt.Entry_ID 7006
_NMR_spec_expt.ID 3
_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 7006
_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
C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7006 1
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7006 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7006 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 7006
_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 . 7006 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 2 2 PRO HB3 H 1 2.30 . . 2 . . . . . . . . 7006 1
2 . 1 1 2 2 PRO HA H 1 4.55 . . 1 . . . . . . . . 7006 1
3 . 1 1 2 2 PRO HB2 H 1 1.94 . . 2 . . . . . . . . 7006 1
4 . 1 1 2 2 PRO HG2 H 1 1.87 . . 2 . . . . . . . . 7006 1
5 . 1 1 2 2 PRO HD2 H 1 3.21 . . 2 . . . . . . . . 7006 1
6 . 1 1 3 3 ILE H H 1 8.33 . . 1 . . . . . . . . 7006 1
7 . 1 1 3 3 ILE HA H 1 4.18 . . 1 . . . . . . . . 7006 1
8 . 1 1 3 3 ILE HB H 1 1.78 . . 1 . . . . . . . . 7006 1
9 . 1 1 3 3 ILE HG12 H 1 1.21 . . 1 . . . . . . . . 7006 1
10 . 1 1 3 3 ILE HG21 H 1 0.89 . . 1 . . . . . . . . 7006 1
11 . 1 1 3 3 ILE HG22 H 1 0.89 . . 1 . . . . . . . . 7006 1
12 . 1 1 3 3 ILE HG23 H 1 0.89 . . 1 . . . . . . . . 7006 1
13 . 1 1 3 3 ILE HG13 H 1 1.55 . . 1 . . . . . . . . 7006 1
14 . 1 1 4 4 LYS H H 1 8.40 . . 1 . . . . . . . . 7006 1
15 . 1 1 4 4 LYS HA H 1 3.54 . . 1 . . . . . . . . 7006 1
16 . 1 1 4 4 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 7006 1
17 . 1 1 4 4 LYS HG2 H 1 0.91 . . 2 . . . . . . . . 7006 1
18 . 1 1 4 4 LYS HB2 H 1 1.26 . . 2 . . . . . . . . 7006 1
19 . 1 1 5 5 PRO HA H 1 4.40 . . 1 . . . . . . . . 7006 1
20 . 1 1 5 5 PRO HB3 H 1 2.32 . . 2 . . . . . . . . 7006 1
21 . 1 1 5 5 PRO HB2 H 1 1.93 . . 2 . . . . . . . . 7006 1
22 . 1 1 5 5 PRO HG3 H 1 1.82 . . 2 . . . . . . . . 7006 1
23 . 1 1 5 5 PRO HG2 H 1 1.76 . . 2 . . . . . . . . 7006 1
24 . 1 1 5 5 PRO HD2 H 1 3.55 . . 2 . . . . . . . . 7006 1
25 . 1 1 6 6 GLU HA H 1 4.14 . . 1 . . . . . . . . 7006 1
26 . 1 1 6 6 GLU H H 1 8.47 . . 1 . . . . . . . . 7006 1
27 . 1 1 6 6 GLU HG3 H 1 2.31 . . 2 . . . . . . . . 7006 1
28 . 1 1 6 6 GLU HG2 H 1 2.40 . . 2 . . . . . . . . 7006 1
29 . 1 1 6 6 GLU HB2 H 1 2.09 . . 2 . . . . . . . . 7006 1
30 . 1 1 7 7 ALA H H 1 8.34 . . 1 . . . . . . . . 7006 1
31 . 1 1 7 7 ALA HA H 1 3.58 . . 1 . . . . . . . . 7006 1
32 . 1 1 7 7 ALA HB1 H 1 1.11 . . 1 . . . . . . . . 7006 1
33 . 1 1 7 7 ALA HB2 H 1 1.11 . . 1 . . . . . . . . 7006 1
34 . 1 1 7 7 ALA HB3 H 1 1.11 . . 1 . . . . . . . . 7006 1
35 . 1 1 8 8 PRO HB3 H 1 2.10 . . 2 . . . . . . . . 7006 1
36 . 1 1 8 8 PRO HA H 1 4.34 . . 1 . . . . . . . . 7006 1
37 . 1 1 8 8 PRO HB2 H 1 1.77 . . 2 . . . . . . . . 7006 1
38 . 1 1 8 8 PRO HG3 H 1 1.58 . . 2 . . . . . . . . 7006 1
39 . 1 1 8 8 PRO HG2 H 1 1.56 . . 2 . . . . . . . . 7006 1
40 . 1 1 8 8 PRO HD3 H 1 2.77 . . 2 . . . . . . . . 7006 1
41 . 1 1 8 8 PRO HD2 H 1 2.81 . . 2 . . . . . . . . 7006 1
42 . 1 1 9 9 GLY H H 1 8.31 . . 1 . . . . . . . . 7006 1
43 . 1 1 9 9 GLY HA3 H 1 4.07 . . 2 . . . . . . . . 7006 1
44 . 1 1 9 9 GLY HA2 H 1 3.86 . . 2 . . . . . . . . 7006 1
45 . 1 1 10 10 GLU HA H 1 4.05 . . 1 . . . . . . . . 7006 1
46 . 1 1 10 10 GLU H H 1 8.50 . . 1 . . . . . . . . 7006 1
47 . 1 1 10 10 GLU HB3 H 1 2.03 . . 2 . . . . . . . . 7006 1
48 . 1 1 10 10 GLU HB2 H 1 1.96 . . 2 . . . . . . . . 7006 1
49 . 1 1 10 10 GLU HG3 H 1 2.32 . . 2 . . . . . . . . 7006 1
50 . 1 1 11 11 ASP HA H 1 4.62 . . 1 . . . . . . . . 7006 1
51 . 1 1 11 11 ASP H H 1 8.52 . . 1 . . . . . . . . 7006 1
52 . 1 1 11 11 ASP HB2 H 1 2.71 . . 2 . . . . . . . . 7006 1
53 . 1 1 12 12 ALA H H 1 7.30 . . 1 . . . . . . . . 7006 1
54 . 1 1 12 12 ALA HA H 1 4.23 . . 1 . . . . . . . . 7006 1
55 . 1 1 12 12 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 7006 1
56 . 1 1 12 12 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 7006 1
57 . 1 1 12 12 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 7006 1
58 . 1 1 13 13 SER HA H 1 4.56 . . 1 . . . . . . . . 7006 1
59 . 1 1 13 13 SER H H 1 8.06 . . 1 . . . . . . . . 7006 1
60 . 1 1 13 13 SER HB3 H 1 3.11 . . 2 . . . . . . . . 7006 1
61 . 1 1 13 13 SER HB2 H 1 2.88 . . 2 . . . . . . . . 7006 1
62 . 1 1 14 14 PRO HA H 1 4.25 . . 1 . . . . . . . . 7006 1
63 . 1 1 14 14 PRO HB3 H 1 2.41 . . 2 . . . . . . . . 7006 1
64 . 1 1 14 14 PRO HG3 H 1 2.04 . . 2 . . . . . . . . 7006 1
65 . 1 1 14 14 PRO HG2 H 1 2.21 . . 2 . . . . . . . . 7006 1
66 . 1 1 14 14 PRO HD3 H 1 3.94 . . 2 . . . . . . . . 7006 1
67 . 1 1 14 14 PRO HD2 H 1 3.91 . . 2 . . . . . . . . 7006 1
68 . 1 1 15 15 GLU H H 1 8.47 . . 1 . . . . . . . . 7006 1
69 . 1 1 15 15 GLU HA H 1 4.22 . . 1 . . . . . . . . 7006 1
70 . 1 1 15 15 GLU HB3 H 1 1.94 . . 2 . . . . . . . . 7006 1
71 . 1 1 15 15 GLU HB2 H 1 1.83 . . 2 . . . . . . . . 7006 1
72 . 1 1 15 15 GLU HG3 H 1 2.31 . . 1 . . . . . . . . 7006 1
73 . 1 1 15 15 GLU HG2 H 1 2.31 . . 1 . . . . . . . . 7006 1
74 . 1 1 16 16 GLU HA H 1 3.99 . . 1 . . . . . . . . 7006 1
75 . 1 1 16 16 GLU H H 1 7.87 . . 1 . . . . . . . . 7006 1
76 . 1 1 16 16 GLU HB3 H 1 2.27 . . 2 . . . . . . . . 7006 1
77 . 1 1 16 16 GLU HB2 H 1 1.99 . . 2 . . . . . . . . 7006 1
78 . 1 1 17 17 LEU H H 1 8.40 . . 1 . . . . . . . . 7006 1
79 . 1 1 17 17 LEU HA H 1 3.95 . . 1 . . . . . . . . 7006 1
80 . 1 1 17 17 LEU HB2 H 1 1.83 . . 2 . . . . . . . . 7006 1
81 . 1 1 17 17 LEU HB3 H 1 1.55 . . 2 . . . . . . . . 7006 1
82 . 1 1 17 17 LEU HD11 H 1 0.86 . . 2 . . . . . . . . 7006 1
83 . 1 1 17 17 LEU HD12 H 1 0.86 . . 2 . . . . . . . . 7006 1
84 . 1 1 17 17 LEU HD13 H 1 0.86 . . 2 . . . . . . . . 7006 1
85 . 1 1 17 17 LEU HD21 H 1 0.82 . . 2 . . . . . . . . 7006 1
86 . 1 1 17 17 LEU HD22 H 1 0.82 . . 2 . . . . . . . . 7006 1
87 . 1 1 17 17 LEU HD23 H 1 0.82 . . 2 . . . . . . . . 7006 1
88 . 1 1 18 18 ASN H H 1 8.40 . . 1 . . . . . . . . 7006 1
89 . 1 1 18 18 ASN HA H 1 4.56 . . 1 . . . . . . . . 7006 1
90 . 1 1 18 18 ASN HB3 H 1 2.94 . . 2 . . . . . . . . 7006 1
91 . 1 1 18 18 ASN HB2 H 1 2.87 . . 2 . . . . . . . . 7006 1
92 . 1 1 18 18 ASN HD21 H 1 7.66 . . 1 . . . . . . . . 7006 1
93 . 1 1 18 18 ASN HD22 H 1 6.94 . . 1 . . . . . . . . 7006 1
94 . 1 1 19 19 ARG H H 1 8.00 . . 1 . . . . . . . . 7006 1
95 . 1 1 19 19 ARG HA H 1 4.13 . . 1 . . . . . . . . 7006 1
96 . 1 1 19 19 ARG HB2 H 1 1.98 . . 2 . . . . . . . . 7006 1
97 . 1 1 19 19 ARG HB3 H 1 1.93 . . 2 . . . . . . . . 7006 1
98 . 1 1 19 19 ARG HG2 H 1 1.62 . . 2 . . . . . . . . 7006 1
99 . 1 1 19 19 ARG HD2 H 1 3.27 . . 2 . . . . . . . . 7006 1
100 . 1 1 19 19 ARG HD3 H 1 3.21 . . 2 . . . . . . . . 7006 1
101 . 1 1 19 19 ARG HE H 1 7.47 . . 1 . . . . . . . . 7006 1
102 . 1 1 19 19 ARG HG3 H 1 1.85 . . 2 . . . . . . . . 7006 1
103 . 1 1 20 20 TYR H H 1 8.07 . . 1 . . . . . . . . 7006 1
104 . 1 1 20 20 TYR HA H 1 4.38 . . 1 . . . . . . . . 7006 1
105 . 1 1 20 20 TYR HB3 H 1 3.18 . . 2 . . . . . . . . 7006 1
106 . 1 1 20 20 TYR HB2 H 1 3.00 . . 2 . . . . . . . . 7006 1
107 . 1 1 20 20 TYR HD1 H 1 6.71 . . 3 . . . . . . . . 7006 1
108 . 1 1 20 20 TYR HE1 H 1 6.51 . . 3 . . . . . . . . 7006 1
109 . 1 1 21 21 TYR H H 1 8.72 . . 1 . . . . . . . . 7006 1
110 . 1 1 21 21 TYR HA H 1 4.00 . . 1 . . . . . . . . 7006 1
111 . 1 1 21 21 TYR HB3 H 1 3.12 . . 2 . . . . . . . . 7006 1
112 . 1 1 21 21 TYR HB2 H 1 3.00 . . 2 . . . . . . . . 7006 1
113 . 1 1 21 21 TYR HE1 H 1 6.86 . . 3 . . . . . . . . 7006 1
114 . 1 1 21 21 TYR HD1 H 1 7.12 . . 3 . . . . . . . . 7006 1
115 . 1 1 22 22 ALA H H 1 8.00 . . 1 . . . . . . . . 7006 1
116 . 1 1 22 22 ALA HA H 1 4.13 . . 1 . . . . . . . . 7006 1
117 . 1 1 22 22 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 7006 1
118 . 1 1 22 22 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 7006 1
119 . 1 1 22 22 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 7006 1
120 . 1 1 23 23 SER H H 1 8.23 . . 1 . . . . . . . . 7006 1
121 . 1 1 23 23 SER HA H 1 4.34 . . 1 . . . . . . . . 7006 1
122 . 1 1 23 23 SER HB3 H 1 4.08 . . 2 . . . . . . . . 7006 1
123 . 1 1 23 23 SER HB2 H 1 3.97 . . 2 . . . . . . . . 7006 1
124 . 1 1 24 24 LEU H H 1 8.79 . . 1 . . . . . . . . 7006 1
125 . 1 1 24 24 LEU HA H 1 4.03 . . 1 . . . . . . . . 7006 1
126 . 1 1 24 24 LEU HB3 H 1 1.65 . . 2 . . . . . . . . 7006 1
127 . 1 1 24 24 LEU HB2 H 1 1.13 . . 2 . . . . . . . . 7006 1
128 . 1 1 24 24 LEU HG H 1 1.50 . . 1 . . . . . . . . 7006 1
129 . 1 1 24 24 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 7006 1
130 . 1 1 24 24 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 7006 1
131 . 1 1 24 24 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 7006 1
132 . 1 1 25 25 ARG H H 1 8.10 . . 1 . . . . . . . . 7006 1
133 . 1 1 25 25 ARG HA H 1 3.96 . . 1 . . . . . . . . 7006 1
134 . 1 1 25 25 ARG HB2 H 1 1.89 . . 2 . . . . . . . . 7006 1
135 . 1 1 25 25 ARG HG2 H 1 1.75 . . 2 . . . . . . . . 7006 1
136 . 1 1 25 25 ARG HG3 H 1 1.58 . . 2 . . . . . . . . 7006 1
137 . 1 1 25 25 ARG HD2 H 1 3.14 . . 2 . . . . . . . . 7006 1
138 . 1 1 26 26 HIS H H 1 7.87 . . 1 . . . . . . . . 7006 1
139 . 1 1 26 26 HIS HA H 1 4.44 . . 1 . . . . . . . . 7006 1
140 . 1 1 26 26 HIS HB3 H 1 3.38 . . 2 . . . . . . . . 7006 1
141 . 1 1 26 26 HIS HB2 H 1 3.30 . . 2 . . . . . . . . 7006 1
142 . 1 1 27 27 TYR H H 1 8.18 . . 1 . . . . . . . . 7006 1
143 . 1 1 27 27 TYR HA H 1 4.13 . . 1 . . . . . . . . 7006 1
144 . 1 1 27 27 TYR HB2 H 1 3.21 . . 2 . . . . . . . . 7006 1
145 . 1 1 27 27 TYR HD1 H 1 7.00 . . 3 . . . . . . . . 7006 1
146 . 1 1 27 27 TYR HE1 H 1 6.68 . . 3 . . . . . . . . 7006 1
147 . 1 1 28 28 LEU H H 1 8.60 . . 1 . . . . . . . . 7006 1
148 . 1 1 28 28 LEU HA H 1 3.85 . . 1 . . . . . . . . 7006 1
149 . 1 1 28 28 LEU HB2 H 1 1.79 . . 2 . . . . . . . . 7006 1
150 . 1 1 28 28 LEU HB3 H 1 1.45 . . 2 . . . . . . . . 7006 1
151 . 1 1 28 28 LEU HG H 1 1.86 . . 1 . . . . . . . . 7006 1
152 . 1 1 28 28 LEU HD11 H 1 0.88 . . 2 . . . . . . . . 7006 1
153 . 1 1 28 28 LEU HD12 H 1 0.88 . . 2 . . . . . . . . 7006 1
154 . 1 1 28 28 LEU HD13 H 1 0.88 . . 2 . . . . . . . . 7006 1
155 . 1 1 29 29 ASN H H 1 7.98 . . 1 . . . . . . . . 7006 1
156 . 1 1 29 29 ASN HA H 1 4.45 . . 1 . . . . . . . . 7006 1
157 . 1 1 29 29 ASN HB3 H 1 2.88 . . 2 . . . . . . . . 7006 1
158 . 1 1 29 29 ASN HB2 H 1 2.81 . . 2 . . . . . . . . 7006 1
159 . 1 1 29 29 ASN HD21 H 1 7.58 . . 1 . . . . . . . . 7006 1
160 . 1 1 29 29 ASN HD22 H 1 6.89 . . 1 . . . . . . . . 7006 1
161 . 1 1 30 30 LEU HA H 1 4.10 . . 1 . . . . . . . . 7006 1
162 . 1 1 30 30 LEU H H 1 7.72 . . 1 . . . . . . . . 7006 1
163 . 1 1 30 30 LEU HB3 H 1 1.40 . . 2 . . . . . . . . 7006 1
164 . 1 1 30 30 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 7006 1
165 . 1 1 30 30 LEU HG H 1 1.52 . . 1 . . . . . . . . 7006 1
166 . 1 1 30 30 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 7006 1
167 . 1 1 30 30 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 7006 1
168 . 1 1 30 30 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 7006 1
169 . 1 1 31 31 VAL H H 1 7.88 . . 1 . . . . . . . . 7006 1
170 . 1 1 31 31 VAL HA H 1 3.87 . . 1 . . . . . . . . 7006 1
171 . 1 1 31 31 VAL HB H 1 1.96 . . 1 . . . . . . . . 7006 1
172 . 1 1 31 31 VAL HG11 H 1 0.68 . . 1 . . . . . . . . 7006 1
173 . 1 1 31 31 VAL HG12 H 1 0.68 . . 1 . . . . . . . . 7006 1
174 . 1 1 31 31 VAL HG13 H 1 0.68 . . 1 . . . . . . . . 7006 1
175 . 1 1 31 31 VAL HG21 H 1 0.62 . . 1 . . . . . . . . 7006 1
176 . 1 1 31 31 VAL HG22 H 1 0.62 . . 1 . . . . . . . . 7006 1
177 . 1 1 31 31 VAL HG23 H 1 0.62 . . 1 . . . . . . . . 7006 1
178 . 1 1 32 32 THR H H 1 7.75 . . 1 . . . . . . . . 7006 1
179 . 1 1 32 32 THR HA H 1 4.18 . . 1 . . . . . . . . 7006 1
180 . 1 1 32 32 THR HB H 1 4.25 . . 1 . . . . . . . . 7006 1
181 . 1 1 32 32 THR HG21 H 1 1.22 . . 1 . . . . . . . . 7006 1
182 . 1 1 32 32 THR HG22 H 1 1.22 . . 1 . . . . . . . . 7006 1
183 . 1 1 32 32 THR HG23 H 1 1.22 . . 1 . . . . . . . . 7006 1
184 . 1 1 33 33 ARG H H 1 7.91 . . 1 . . . . . . . . 7006 1
185 . 1 1 33 33 ARG HA H 1 4.23 . . 1 . . . . . . . . 7006 1
186 . 1 1 33 33 ARG HB2 H 1 1.88 . . 2 . . . . . . . . 7006 1
187 . 1 1 33 33 ARG HD2 H 1 3.16 . . 2 . . . . . . . . 7006 1
188 . 1 1 33 33 ARG HB3 H 1 1.81 . . 2 . . . . . . . . 7006 1
189 . 1 1 34 34 GLN HB3 H 1 2.03 . . 2 . . . . . . . . 7006 1
190 . 1 1 34 34 GLN HB2 H 1 1.97 . . 2 . . . . . . . . 7006 1
191 . 1 1 34 34 GLN H H 1 8.10 . . 1 . . . . . . . . 7006 1
192 . 1 1 34 34 GLN HA H 1 4.20 . . 1 . . . . . . . . 7006 1
193 . 1 1 35 35 ARG HA H 1 4.19 . . 1 . . . . . . . . 7006 1
194 . 1 1 35 35 ARG H H 1 8.13 . . 1 . . . . . . . . 7006 1
195 . 1 1 35 35 ARG HB2 H 1 1.67 . . 2 . . . . . . . . 7006 1
196 . 1 1 35 35 ARG HG2 H 1 1.47 . . 2 . . . . . . . . 7006 1
197 . 1 1 35 35 ARG HG3 H 1 1.39 . . 2 . . . . . . . . 7006 1
198 . 1 1 35 35 ARG HD2 H 1 3.09 . . 2 . . . . . . . . 7006 1
199 . 1 1 35 35 ARG HE H 1 7.12 . . 1 . . . . . . . . 7006 1
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