data_5994
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5994
_Entry.Title
;
Solution structure of Human Orexin-A:Regulator of Appetite and Wakefulness
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-11-05
_Entry.Accession_date 2003-11-05
_Entry.Last_release_date 2003-11-05
_Entry.Original_release_date 2003-11-05
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 H.-Y. Kim . . . . 5994
2 E. Hong . . . . 5994
3 J.-I. Kim . . . . 5994
4 W. Lee . . . . 5994
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5994
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 166 5994
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 . . 2004-10-29 . original BMRB . 5994
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5994
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 15479620
_Citation.Full_citation .
_Citation.Title
;
Solution structure of Human Orexin-A: Regulator of Appetite and Wakefulness
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biochem. Mol. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 37
_Citation.Journal_issue 5
_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 565
_Citation.Page_last 573
_Citation.Year 2004
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 H.-Y. Kim . . . . 5994 1
2 E. Hong . . . . 5994 1
3 J.-I. Kim . . . . 5994 1
4 W. Lee . . . . 5994 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
helix-loop-helix 5994 1
turn 5994 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_OX
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_OX
_Assembly.Entry_ID 5994
_Assembly.ID 1
_Assembly.Name Orexin-A
_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 'all disulfide bound'
_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 5994 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 Orexin-A 1 $orexin-A . . . native . . . . . 5994 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . . . 5994 1
2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 5994 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
yes PDB 1R02 . . . . . . 5994 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
OX abbreviation 5994 1
Orexin-A system 5994 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_orexin-A
_Entity.Sf_category entity
_Entity.Sf_framecode orexin-A
_Entity.Entry_ID 5994
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'human orexin-A'
_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
;
QPLPDCCRQKTCSCRLYELL
HGAGNHAAGILTL
;
_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 33
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_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 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
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
. . BMRB 6441 . 'human Orexin-A' . . . . . 93.94 33 100.00 100.00 8.11e-10 . . . . 5994 1
. . PDB 1R02 . 'Solution Structure Of Human Orexin-A:regulator Of Appetite And Wakefulness' . . . . . 100.00 33 100.00 100.00 7.09e-11 . . . . 5994 1
. . PDB 1WSO . 'The Solution Structures Of Human Orexin-A' . . . . . 96.97 33 100.00 100.00 3.00e-10 . . . . 5994 1
. . DBJ BAB91446 . 'prepro-orexin [Bos taurus]' . . . . . 100.00 99 100.00 100.00 1.76e-11 . . . . 5994 1
. . EMBL CAM19468 . 'hypocretin [Mus musculus]' . . . . . 100.00 130 100.00 100.00 2.46e-11 . . . . 5994 1
. . EMBL CAM19469 . 'hypocretin [Mus musculus]' . . . . . 100.00 106 100.00 100.00 1.75e-11 . . . . 5994 1
. . GenBank AAC02933 . 'preprohypocretin [Rattus norvegicus]' . . . . . 100.00 130 100.00 100.00 2.42e-11 . . . . 5994 1
. . GenBank AAC02934 . 'preprohypocretin [Mus musculus]' . . . . . 100.00 130 100.00 100.00 2.46e-11 . . . . 5994 1
. . GenBank AAC26827 . 'prepro-orexin [Sus scrofa]' . . . . . 100.00 131 100.00 100.00 1.67e-11 . . . . 5994 1
. . GenBank AAC39600 . 'prepro-orexin; PPOX; neuropeptide precursor [Homo sapiens]' . . . . . 100.00 131 100.00 100.00 1.43e-11 . . . . 5994 1
. . GenBank AAC40039 . 'prepro-orexin; PPOX; neuropeptide precursor [Rattus norvegicus]' . . . . . 100.00 130 100.00 100.00 2.42e-11 . . . . 5994 1
. . REF NP_001029166 . 'orexin [Canis lupus familiaris]' . . . . . 100.00 130 100.00 100.00 1.53e-11 . . . . 5994 1
. . REF NP_001515 . 'orexin precursor [Homo sapiens]' . . . . . 100.00 131 100.00 100.00 1.43e-11 . . . . 5994 1
. . REF NP_034540 . 'hypocretin [Mus musculus]' . . . . . 100.00 130 100.00 100.00 2.46e-11 . . . . 5994 1
. . REF NP_037311 . 'hypocretin [Rattus norvegicus]' . . . . . 100.00 130 100.00 100.00 2.42e-11 . . . . 5994 1
. . REF NP_999321 . 'orexin [Sus scrofa]' . . . . . 100.00 131 100.00 100.00 1.67e-11 . . . . 5994 1
. . SWISS-PROT O43612 . 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' . . . . . 100.00 131 100.00 100.00 1.43e-11 . . . . 5994 1
. . SWISS-PROT O55232 . 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' . . . . . 100.00 130 100.00 100.00 2.42e-11 . . . . 5994 1
. . SWISS-PROT O55241 . 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' . . . . . 100.00 130 100.00 100.00 2.46e-11 . . . . 5994 1
. . SWISS-PROT O77668 . 'Orexin precursor (Hypocretin) (Hcrt) [Contains: Orexin-A (Hypocretin-1) (Hcrt1); Orexin-B (Hypocretin-2) (Hcrt2)]' . . . . . 100.00 131 100.00 100.00 1.67e-11 . . . . 5994 1
. . SWISS-PROT P56717 . 'Orexin-A (Hypocretin-1) (Hcrt1)' . . . . . 100.00 33 100.00 100.00 7.09e-11 . . . . 5994 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
OX abbreviation 5994 1
'human orexin-A' common 5994 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 . GLN . 5994 1
2 . PRO . 5994 1
3 . LEU . 5994 1
4 . PRO . 5994 1
5 . ASP . 5994 1
6 . CYS . 5994 1
7 . CYS . 5994 1
8 . ARG . 5994 1
9 . GLN . 5994 1
10 . LYS . 5994 1
11 . THR . 5994 1
12 . CYS . 5994 1
13 . SER . 5994 1
14 . CYS . 5994 1
15 . ARG . 5994 1
16 . LEU . 5994 1
17 . TYR . 5994 1
18 . GLU . 5994 1
19 . LEU . 5994 1
20 . LEU . 5994 1
21 . HIS . 5994 1
22 . GLY . 5994 1
23 . ALA . 5994 1
24 . GLY . 5994 1
25 . ASN . 5994 1
26 . HIS . 5994 1
27 . ALA . 5994 1
28 . ALA . 5994 1
29 . GLY . 5994 1
30 . ILE . 5994 1
31 . LEU . 5994 1
32 . THR . 5994 1
33 . LEU . 5994 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
. GLN 1 1 5994 1
. PRO 2 2 5994 1
. LEU 3 3 5994 1
. PRO 4 4 5994 1
. ASP 5 5 5994 1
. CYS 6 6 5994 1
. CYS 7 7 5994 1
. ARG 8 8 5994 1
. GLN 9 9 5994 1
. LYS 10 10 5994 1
. THR 11 11 5994 1
. CYS 12 12 5994 1
. SER 13 13 5994 1
. CYS 14 14 5994 1
. ARG 15 15 5994 1
. LEU 16 16 5994 1
. TYR 17 17 5994 1
. GLU 18 18 5994 1
. LEU 19 19 5994 1
. LEU 20 20 5994 1
. HIS 21 21 5994 1
. GLY 22 22 5994 1
. ALA 23 23 5994 1
. GLY 24 24 5994 1
. ASN 25 25 5994 1
. HIS 26 26 5994 1
. ALA 27 27 5994 1
. ALA 28 28 5994 1
. GLY 29 29 5994 1
. ILE 30 30 5994 1
. LEU 31 31 5994 1
. THR 32 32 5994 1
. LEU 33 33 5994 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 5994
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $orexin-A . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5994 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 5994
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $orexin-A . 'chemical synthesis' . . . . . . . . . . . . . . . . 5994 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5994
_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 'human orexin-A' . . . 1 $orexin-A . . 2 . . mM . . . . 5994 1
2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5994 1
3 H2O . . . . . . . 90 . . % . . . . 5994 1
4 D2O . . . . . . . 10 . . % . . . . 5994 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 5994
_Sample.ID 2
_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 'human orexin-A' . . . 1 $orexin-A . . 2 . . mM . . . . 5994 2
2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5994 2
3 D2O . . . . . . . 100 . . % . . . . 5994 2
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 5994
_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
'ionic strength' 50 . mM 5994 1
pH 7.0 0.2 n/a 5994 1
pressure 1 . atm 5994 1
temperature 278 1 K 5994 1
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 5994
_Software.ID 1
_Software.Type .
_Software.Name CNS
_Software.Version 1.0
_Software.DOI .
_Software.Details Brunger
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 5994 1
'structure solution' 5994 1
stop_
save_
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 5994
_Software.ID 2
_Software.Type .
_Software.Name XWINNMR
_Software.Version 2.0
_Software.DOI .
_Software.Details Bruker
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 5994 2
stop_
save_
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 5994
_Software.ID 3
_Software.Type .
_Software.Name NMRPipe
_Software.Version 1.7
_Software.DOI .
_Software.Details Delagio
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 5994 3
stop_
save_
save_Sparky
_Software.Sf_category software
_Software.Sf_framecode Sparky
_Software.Entry_ID 5994
_Software.ID 4
_Software.Type .
_Software.Name Sparky
_Software.Version 3.60
_Software.DOI .
_Software.Details Goddard
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 5994 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 5994
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_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 5994
_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 DRX . 600 . . . 5994 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 5994
_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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5994 1
2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5994 1
3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5994 1
stop_
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 5994
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5994 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 5994
_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 '2D NOESY' 1 $sample_1 . 5994 1
2 '2D TOCSY' 1 $sample_1 . 5994 1
3 DQF-COSY 1 $sample_1 . 5994 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.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 GLN H H 1 7.707 . . . . . . . . . . . . 5994 1
2 . 1 1 1 1 GLN HA H 1 3.964 . . . . . . . . . . . . 5994 1
3 . 1 1 1 1 GLN HB2 H 1 1.653 . . 2 . . . . . . . . . 5994 1
4 . 1 1 1 1 GLN HG2 H 1 2.094 . . 2 . . . . . . . . . 5994 1
5 . 1 1 2 2 PRO HA H 1 4.161 . . . . . . . . . . . . 5994 1
6 . 1 1 2 2 PRO HB2 H 1 1.98 . . 2 . . . . . . . . . 5994 1
7 . 1 1 2 2 PRO HG2 H 1 1.71 . . . . . . . . . . . . 5994 1
8 . 1 1 2 2 PRO HG3 H 1 1.587 . . . . . . . . . . . . 5994 1
9 . 1 1 2 2 PRO HD2 H 1 3.441 . . 2 . . . . . . . . . 5994 1
10 . 1 1 3 3 LEU H H 1 8.028 . . . . . . . . . . . . 5994 1
11 . 1 1 3 3 LEU HA H 1 4.243 . . . . . . . . . . . . 5994 1
12 . 1 1 3 3 LEU HB2 H 1 1.191 . . 2 . . . . . . . . . 5994 1
13 . 1 1 3 3 LEU HG H 1 1.191 . . . . . . . . . . . . 5994 1
14 . 1 1 3 3 LEU HD11 H 1 0.623 . . 2 . . . . . . . . . 5994 1
15 . 1 1 3 3 LEU HD12 H 1 0.623 . . 2 . . . . . . . . . 5994 1
16 . 1 1 3 3 LEU HD13 H 1 0.623 . . 2 . . . . . . . . . 5994 1
17 . 1 1 4 4 PRO HA H 1 4.155 . . . . . . . . . . . . 5994 1
18 . 1 1 4 4 PRO HB2 H 1 1.98 . . 2 . . . . . . . . . 5994 1
19 . 1 1 4 4 PRO HG2 H 1 1.724 . . . . . . . . . . . . 5994 1
20 . 1 1 4 4 PRO HG3 H 1 1.592 . . . . . . . . . . . . 5994 1
21 . 1 1 4 4 PRO HD2 H 1 3.408 . . 2 . . . . . . . . . 5994 1
22 . 1 1 5 5 ASP H H 1 7.789 . . . . . . . . . . . . 5994 1
23 . 1 1 5 5 ASP HA H 1 4.281 . . . . . . . . . . . . 5994 1
24 . 1 1 5 5 ASP HB2 H 1 2.462 . . . . . . . . . . . . 5994 1
25 . 1 1 5 5 ASP HB3 H 1 2.362 . . . . . . . . . . . . 5994 1
26 . 1 1 6 6 CYS H H 1 7.858 . . . . . . . . . . . . 5994 1
27 . 1 1 6 6 CYS HA H 1 4.053 . . . . . . . . . . . . 5994 1
28 . 1 1 6 6 CYS HB2 H 1 2.998 . . 2 . . . . . . . . . 5994 1
29 . 1 1 7 7 CYS H H 1 8.91 . . . . . . . . . . . . 5994 1
30 . 1 1 7 7 CYS HA H 1 4.492 . . . . . . . . . . . . 5994 1
31 . 1 1 7 7 CYS HB2 H 1 2.998 . . 2 . . . . . . . . . 5994 1
32 . 1 1 8 8 ARG H H 1 8.284 . . . . . . . . . . . . 5994 1
33 . 1 1 8 8 ARG HA H 1 3.931 . . . . . . . . . . . . 5994 1
34 . 1 1 8 8 ARG HB2 H 1 1.482 . . . . . . . . . . . . 5994 1
35 . 1 1 8 8 ARG HG2 H 1 1.282 . . 2 . . . . . . . . . 5994 1
36 . 1 1 8 8 ARG HD2 H 1 2.904 . . 2 . . . . . . . . . 5994 1
37 . 1 1 8 8 ARG HH11 H 1 7.412 . . . . . . . . . . . . 5994 1
38 . 1 1 8 8 ARG HH21 H 1 6.714 . . . . . . . . . . . . 5994 1
39 . 1 1 9 9 GLN H H 1 8.166 . . . . . . . . . . . . 5994 1
40 . 1 1 9 9 GLN HA H 1 4.264 . . . . . . . . . . . . 5994 1
41 . 1 1 9 9 GLN HB2 H 1 1.575 . . 2 . . . . . . . . . 5994 1
42 . 1 1 9 9 GLN HG2 H 1 2.033 . . 2 . . . . . . . . . 5994 1
43 . 1 1 10 10 LYS H H 1 7.757 . . . . . . . . . . . . 5994 1
44 . 1 1 10 10 LYS HA H 1 3.944 . . . . . . . . . . . . 5994 1
45 . 1 1 10 10 LYS HB2 H 1 1.243 . . 2 . . . . . . . . . 5994 1
46 . 1 1 10 10 LYS HG2 H 1 1.019 . . 2 . . . . . . . . . 5994 1
47 . 1 1 10 10 LYS HD2 H 1 2.979 . . 2 . . . . . . . . . 5994 1
48 . 1 1 11 11 THR H H 1 8.139 . . . . . . . . . . . . 5994 1
49 . 1 1 11 11 THR HA H 1 4.043 . . . . . . . . . . . . 5994 1
50 . 1 1 11 11 THR HB H 1 3.659 . . . . . . . . . . . . 5994 1
51 . 1 1 11 11 THR HG1 H 1 3.575 . . 2 . . . . . . . . . 5994 1
52 . 1 1 12 12 CYS H H 1 7.434 . . . . . . . . . . . . 5994 1
53 . 1 1 12 12 CYS HA H 1 3.762 . . . . . . . . . . . . 5994 1
54 . 1 1 12 12 CYS HB2 H 1 2.494 . . 2 . . . . . . . . . 5994 1
55 . 1 1 13 13 SER H H 1 8.457 . . . . . . . . . . . . 5994 1
56 . 1 1 13 13 SER HA H 1 4.158 . . . . . . . . . . . . 5994 1
57 . 1 1 13 13 SER HB2 H 1 3.575 . . 2 . . . . . . . . . 5994 1
58 . 1 1 14 14 CYS H H 1 8.498 . . . . . . . . . . . . 5994 1
59 . 1 1 14 14 CYS HA H 1 4.201 . . . . . . . . . . . . 5994 1
60 . 1 1 14 14 CYS HB2 H 1 2.356 . . 2 . . . . . . . . . 5994 1
61 . 1 1 15 15 ARG H H 1 7.674 . . . . . . . . . . . . 5994 1
62 . 1 1 15 15 ARG HA H 1 3.798 . . . . . . . . . . . . 5994 1
63 . 1 1 15 15 ARG HB2 H 1 1.653 . . 2 . . . . . . . . . 5994 1
64 . 1 1 15 15 ARG HG2 H 1 1.362 . . 2 . . . . . . . . . 5994 1
65 . 1 1 15 15 ARG HD2 H 1 2.909 . . 2 . . . . . . . . . 5994 1
66 . 1 1 15 15 ARG HH11 H 1 6.615 . . . . . . . . . . . . 5994 1
67 . 1 1 15 15 ARG HH21 H 1 7.316 . . . . . . . . . . . . 5994 1
68 . 1 1 16 16 LEU H H 1 8.231 . . . . . . . . . . . . 5994 1
69 . 1 1 16 16 LEU HA H 1 4.174 . . . . . . . . . . . . 5994 1
70 . 1 1 16 16 LEU HB2 H 1 1.334 . . 2 . . . . . . . . . 5994 1
71 . 1 1 16 16 LEU HG H 1 1.334 . . . . . . . . . . . . 5994 1
72 . 1 1 16 16 LEU HD11 H 1 0.597 . . 2 . . . . . . . . . 5994 1
73 . 1 1 16 16 LEU HD12 H 1 0.597 . . 2 . . . . . . . . . 5994 1
74 . 1 1 16 16 LEU HD13 H 1 0.597 . . 2 . . . . . . . . . 5994 1
75 . 1 1 17 17 TYR H H 1 7.982 . . . . . . . . . . . . 5994 1
76 . 1 1 17 17 TYR HA H 1 4.353 . . . . . . . . . . . . 5994 1
77 . 1 1 17 17 TYR HB2 H 1 2.901 . . . . . . . . . . . . 5994 1
78 . 1 1 17 17 TYR HB3 H 1 2.57 . . 2 . . . . . . . . . 5994 1
79 . 1 1 18 18 GLU H H 1 8.057 . . . . . . . . . . . . 5994 1
80 . 1 1 18 18 GLU HA H 1 3.727 . . . . . . . . . . . . 5994 1
81 . 1 1 18 18 GLU HB2 H 1 1.765 . . 2 . . . . . . . . . 5994 1
82 . 1 1 18 18 GLU HG2 H 1 2.054 . . 2 . . . . . . . . . 5994 1
83 . 1 1 19 19 LEU H H 1 7.801 . . . . . . . . . . . . 5994 1
84 . 1 1 19 19 LEU HA H 1 3.907 . . 5 . . . . . . . . . 5994 1
85 . 1 1 19 19 LEU HB2 H 1 1.544 . . 5 . . . . . . . . . 5994 1
86 . 1 1 19 19 LEU HG H 1 1.279 . . 5 . . . . . . . . . 5994 1
87 . 1 1 19 19 LEU HD11 H 1 0.874 . . 5 . . . . . . . . . 5994 1
88 . 1 1 19 19 LEU HD12 H 1 0.874 . . 5 . . . . . . . . . 5994 1
89 . 1 1 19 19 LEU HD13 H 1 0.874 . . 5 . . . . . . . . . 5994 1
90 . 1 1 19 19 LEU HD21 H 1 0.573 . . 5 . . . . . . . . . 5994 1
91 . 1 1 19 19 LEU HD22 H 1 0.573 . . 5 . . . . . . . . . 5994 1
92 . 1 1 19 19 LEU HD23 H 1 0.573 . . 5 . . . . . . . . . 5994 1
93 . 1 1 20 20 LEU H H 1 7.801 . . 5 . . . . . . . . . 5994 1
94 . 1 1 20 20 LEU HA H 1 3.907 . . 5 . . . . . . . . . 5994 1
95 . 1 1 20 20 LEU HB2 H 1 1.544 . . 5 . . . . . . . . . 5994 1
96 . 1 1 20 20 LEU HG H 1 1.279 . . 5 . . . . . . . . . 5994 1
97 . 1 1 20 20 LEU HD11 H 1 0.874 . . 5 . . . . . . . . . 5994 1
98 . 1 1 20 20 LEU HD12 H 1 0.874 . . 5 . . . . . . . . . 5994 1
99 . 1 1 20 20 LEU HD13 H 1 0.874 . . 5 . . . . . . . . . 5994 1
100 . 1 1 20 20 LEU HD21 H 1 0.573 . . 5 . . . . . . . . . 5994 1
101 . 1 1 20 20 LEU HD22 H 1 0.573 . . 5 . . . . . . . . . 5994 1
102 . 1 1 20 20 LEU HD23 H 1 0.573 . . 5 . . . . . . . . . 5994 1
103 . 1 1 21 21 HIS H H 1 7.614 . . . . . . . . . . . . 5994 1
104 . 1 1 21 21 HIS HA H 1 4.276 . . . . . . . . . . . . 5994 1
105 . 1 1 21 21 HIS HB3 H 1 2.801 . . . . . . . . . . . . 5994 1
106 . 1 1 21 21 HIS HD2 H 1 7.864 . . . . . . . . . . . . 5994 1
107 . 1 1 21 21 HIS HE2 H 1 6.843 . . . . . . . . . . . . 5994 1
108 . 1 1 22 22 GLY H H 1 8.406 . . . . . . . . . . . . 5994 1
109 . 1 1 22 22 GLY HA2 H 1 4.087 . . . . . . . . . . . . 5994 1
110 . 1 1 23 23 ALA H H 1 8.289 . . . . . . . . . . . . 5994 1
111 . 1 1 23 23 ALA HA H 1 4.335 . . . . . . . . . . . . 5994 1
112 . 1 1 23 23 ALA HB1 H 1 1.051 . . . . . . . . . . . . 5994 1
113 . 1 1 23 23 ALA HB2 H 1 1.051 . . . . . . . . . . . . 5994 1
114 . 1 1 23 23 ALA HB3 H 1 1.051 . . . . . . . . . . . . 5994 1
115 . 1 1 24 24 GLY H H 1 8.303 . . . . . . . . . . . . 5994 1
116 . 1 1 24 24 GLY HA2 H 1 3.656 . . . . . . . . . . . . 5994 1
117 . 1 1 25 25 ASN H H 1 8.08 . . . . . . . . . . . . 5994 1
118 . 1 1 25 25 ASN HA H 1 4.416 . . . . . . . . . . . . 5994 1
119 . 1 1 25 25 ASN HB2 H 1 2.449 . . . . . . . . . . . . 5994 1
120 . 1 1 26 26 HIS H H 1 8.222 . . . . . . . . . . . . 5994 1
121 . 1 1 26 26 HIS HA H 1 4.38 . . . . . . . . . . . . 5994 1
122 . 1 1 26 26 HIS HB2 H 1 2.87 . . . . . . . . . . . . 5994 1
123 . 1 1 26 26 HIS HD2 H 1 7.783 . . . . . . . . . . . . 5994 1
124 . 1 1 26 26 HIS HE2 H 1 6.615 . . . . . . . . . . . . 5994 1
125 . 1 1 27 27 ALA H H 1 8.322 . . . . . . . . . . . . 5994 1
126 . 1 1 27 27 ALA HA H 1 4.239 . . . . . . . . . . . . 5994 1
127 . 1 1 27 27 ALA HB1 H 1 1.245 . . . . . . . . . . . . 5994 1
128 . 1 1 27 27 ALA HB2 H 1 1.245 . . . . . . . . . . . . 5994 1
129 . 1 1 27 27 ALA HB3 H 1 1.245 . . . . . . . . . . . . 5994 1
130 . 1 1 28 28 ALA H H 1 7.955 . . . . . . . . . . . . 5994 1
131 . 1 1 28 28 ALA HA H 1 3.896 . . . . . . . . . . . . 5994 1
132 . 1 1 28 28 ALA HB1 H 1 1.255 . . . . . . . . . . . . 5994 1
133 . 1 1 28 28 ALA HB2 H 1 1.255 . . . . . . . . . . . . 5994 1
134 . 1 1 28 28 ALA HB3 H 1 1.255 . . . . . . . . . . . . 5994 1
135 . 1 1 29 29 GLY H H 1 8.53 . . . . . . . . . . . . 5994 1
136 . 1 1 29 29 GLY HA2 H 1 4.276 . . . . . . . . . . . . 5994 1
137 . 1 1 30 30 ILE H H 1 7.479 . . . . . . . . . . . . 5994 1
138 . 1 1 30 30 ILE HA H 1 4.073 . . . . . . . . . . . . 5994 1
139 . 1 1 30 30 ILE HB H 1 1.902 . . . . . . . . . . . . 5994 1
140 . 1 1 30 30 ILE HG12 H 1 1.757 . . . . . . . . . . . . 5994 1
141 . 1 1 30 30 ILE HG21 H 1 1.482 . . . . . . . . . . . . 5994 1
142 . 1 1 30 30 ILE HG22 H 1 1.482 . . . . . . . . . . . . 5994 1
143 . 1 1 30 30 ILE HG23 H 1 1.482 . . . . . . . . . . . . 5994 1
144 . 1 1 30 30 ILE HD11 H 1 1.097 . . . . . . . . . . . . 5994 1
145 . 1 1 30 30 ILE HD12 H 1 1.097 . . . . . . . . . . . . 5994 1
146 . 1 1 30 30 ILE HD13 H 1 1.097 . . . . . . . . . . . . 5994 1
147 . 1 1 31 31 LEU H H 1 8.11 . . 5 . . . . . . . . . 5994 1
148 . 1 1 31 31 LEU HA H 1 4.064 . . 5 . . . . . . . . . 5994 1
149 . 1 1 31 31 LEU HB2 H 1 1.339 . . 5 . . . . . . . . . 5994 1
150 . 1 1 31 31 LEU HG H 1 1.339 . . 5 . . . . . . . . . 5994 1
151 . 1 1 31 31 LEU HD11 H 1 0.581 . . 5 . . . . . . . . . 5994 1
152 . 1 1 31 31 LEU HD12 H 1 0.581 . . 5 . . . . . . . . . 5994 1
153 . 1 1 31 31 LEU HD13 H 1 0.581 . . 5 . . . . . . . . . 5994 1
154 . 1 1 32 32 THR H H 1 7.997 . . . . . . . . . . . . 5994 1
155 . 1 1 32 32 THR HA H 1 4.116 . . . . . . . . . . . . 5994 1
156 . 1 1 32 32 THR HB H 1 3.927 . . . . . . . . . . . . 5994 1
157 . 1 1 32 32 THR HG21 H 1 0.875 . . . . . . . . . . . . 5994 1
158 . 1 1 32 32 THR HG22 H 1 0.875 . . . . . . . . . . . . 5994 1
159 . 1 1 32 32 THR HG23 H 1 0.875 . . . . . . . . . . . . 5994 1
160 . 1 1 33 33 LEU H H 1 8.11 . . 5 . . . . . . . . . 5994 1
161 . 1 1 33 33 LEU HA H 1 4.064 . . 5 . . . . . . . . . 5994 1
162 . 1 1 33 33 LEU HB2 H 1 1.339 . . 5 . . . . . . . . . 5994 1
163 . 1 1 33 33 LEU HG H 1 1.339 . . 5 . . . . . . . . . 5994 1
164 . 1 1 33 33 LEU HD11 H 1 0.581 . . 5 . . . . . . . . . 5994 1
165 . 1 1 33 33 LEU HD12 H 1 0.581 . . 5 . . . . . . . . . 5994 1
166 . 1 1 33 33 LEU HD13 H 1 0.581 . . 5 . . . . . . . . . 5994 1
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