data_2077
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 2077
_Entry.Title
;
Structure-Function Relationships in Human Epidermal Growth Factor Studied by
Site-Directed Mutagenesis and 1H NMR
;
_Entry.Type macromolecule
_Entry.Version_type update
_Entry.Submission_date 1995-07-31
_Entry.Accession_date 1996-03-25
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination BMRB
_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 Ulrich Hommel . . . 2077
2 Timothy Dudgeon . J. . 2077
3 Anthony Fallon . . . 2077
4 R. Edwards . M. . 2077
5 Iain Campbell . D. . 2077
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 2077
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 113 2077
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 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2077
3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2077
2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2077
1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2077
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 2077
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation
;
Hommel, Ulrich, Dudgeon, Timothy J., Fallon, Anthony, Edwards, R.M.,
Campbell, Iain D.,
"Structure-Function Relationships in Human Epidermal Growth Factor
Studied by Site-Directed Mutagenesis and 1H NMR,"
Biochemistry 30, 8891-8898 (1991).
;
_Citation.Title
;
Structure-Function Relationships in Human Epidermal Growth Factor Studied by
Site-Directed Mutagenesis and 1H NMR
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 30
_Citation.Journal_issue .
_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 8891
_Citation.Page_last 8898
_Citation.Year 1991
_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 Ulrich Hommel . . . 2077 1
2 Timothy Dudgeon . J. . 2077 1
3 Anthony Fallon . . . 2077 1
4 R. Edwards . M. . 2077 1
5 Iain Campbell . D. . 2077 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_epidermal_growth_factor
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_epidermal_growth_factor
_Assembly.Entry_ID 2077
_Assembly.ID 1
_Assembly.Name 'epidermal growth factor'
_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 .
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'epidermal growth factor' 1 $epidermal_growth_factor . . . . . . . . . 2077 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'epidermal growth factor' system 2077 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_epidermal_growth_factor
_Entity.Sf_category entity
_Entity.Sf_framecode epidermal_growth_factor
_Entity.Entry_ID 2077
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'epidermal growth factor'
_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
;
NSDSECPLSHDGYCLHDGVC
MYIEALDKYACNCVVGYIGE
HCQYRDLKWWEL
;
_Entity.Polymer_seq_one_letter_code
;
NSDSECPLSHDGYCLHDGVC
MYIEALDKYACNCVVGYIGE
HCQYRDLKWWEL
;
_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 52
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_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 2015-11-25
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 1377 . "epidermal growth factor" . . . . . 92.31 48 97.92 97.92 6.28e-25 . . . . 2077 1
2 no BMRB 1378 . "epidermal growth factor" . . . . . 100.00 53 98.08 98.08 1.66e-28 . . . . 2077 1
3 no BMRB 16768 . hEGF . . . . . 100.00 53 98.08 98.08 1.66e-28 . . . . 2077 1
4 no BMRB 2075 . "epidermal growth factor" . . . . . 100.00 52 98.08 98.08 1.91e-28 . . . . 2077 1
5 no PDB 1IVO . "Crystal Structure Of The Complex Of Human Epidermal Growth Factor And Receptor Extracellular Domains." . . . . . 100.00 53 98.08 98.08 1.66e-28 . . . . 2077 1
6 no PDB 1JL9 . "Crystal Structure Of Human Epidermal Growth Factor" . . . . . 98.08 51 98.04 98.04 8.52e-28 . . . . 2077 1
7 no PDB 1NQL . "Structure Of The Extracellular Domain Of Human Epidermal Growth Factor (egf) Receptor In An Inactive (low Ph) Complex With Egf." . . . . . 100.00 53 98.08 98.08 1.66e-28 . . . . 2077 1
8 no PDB 2KV4 . Egf . . . . . 100.00 53 98.08 98.08 1.66e-28 . . . . 2077 1
9 no PDB 3NJP . "The Extracellular And Transmembrane Domain Interfaces In Epidermal Growth Factor Receptor Signaling" . . . . . 90.38 47 97.87 97.87 8.34e-25 . . . . 2077 1
10 no DBJ BAG61319 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1165 98.08 98.08 1.44e-26 . . . . 2077 1
11 no EMBL CAA28240 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1207 98.08 98.08 1.81e-26 . . . . 2077 1
12 no EMBL CCA96179 . "human SP1-epidermal growth factor [synthetic construct]" . . . . . 100.00 77 98.08 98.08 5.52e-29 . . . . 2077 1
13 no EMBL CEK41095 . "Skin permeable EGF [synthetic construct]" . . . . . 100.00 99 98.08 98.08 1.27e-28 . . . . 2077 1
14 no GB AAA60744 . "epidermal growth factor [synthetic construct]" . . . . . 100.00 54 98.08 98.08 1.33e-28 . . . . 2077 1
15 no GB AAA72173 . "epidermal growth factor, partial [synthetic construct]" . . . . . 100.00 53 98.08 98.08 1.66e-28 . . . . 2077 1
16 no GB AAA72241 . "epidermal growth factor (urogastrone) [synthetic construct]" . . . . . 100.00 54 98.08 98.08 1.33e-28 . . . . 2077 1
17 no GB AAA72506 . "epidermal growth factor, partial [synthetic construct]" . . . . . 100.00 53 98.08 98.08 1.66e-28 . . . . 2077 1
18 no GB AAA72563 . "epidermal growth factor [synthetic construct]" . . . . . 100.00 54 98.08 98.08 1.33e-28 . . . . 2077 1
19 no REF NP_001171601 . "pro-epidermal growth factor isoform 2 preproprotein [Homo sapiens]" . . . . . 100.00 1166 98.08 98.08 1.45e-26 . . . . 2077 1
20 no REF NP_001171602 . "pro-epidermal growth factor isoform 3 preproprotein [Homo sapiens]" . . . . . 100.00 1165 98.08 98.08 1.48e-26 . . . . 2077 1
21 no REF NP_001954 . "pro-epidermal growth factor isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 1207 98.08 98.08 1.90e-26 . . . . 2077 1
22 no REF XP_003830069 . "PREDICTED: pro-epidermal growth factor isoform X2 [Pan paniscus]" . . . . . 100.00 1207 98.08 98.08 1.66e-26 . . . . 2077 1
23 no REF XP_004040331 . "PREDICTED: LOW QUALITY PROTEIN: pro-epidermal growth factor [Gorilla gorilla gorilla]" . . . . . 100.00 1196 98.08 98.08 1.80e-26 . . . . 2077 1
24 no SP P01133 . "RecName: Full=Pro-epidermal growth factor; Short=EGF; Contains: RecName: Full=Epidermal growth factor; AltName: Full=Urogastron" . . . . . 100.00 1207 98.08 98.08 1.90e-26 . . . . 2077 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'epidermal growth factor' common 2077 1
R41H variant 2077 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 . ASN . 2077 1
2 . SER . 2077 1
3 . ASP . 2077 1
4 . SER . 2077 1
5 . GLU . 2077 1
6 . CYS . 2077 1
7 . PRO . 2077 1
8 . LEU . 2077 1
9 . SER . 2077 1
10 . HIS . 2077 1
11 . ASP . 2077 1
12 . GLY . 2077 1
13 . TYR . 2077 1
14 . CYS . 2077 1
15 . LEU . 2077 1
16 . HIS . 2077 1
17 . ASP . 2077 1
18 . GLY . 2077 1
19 . VAL . 2077 1
20 . CYS . 2077 1
21 . MET . 2077 1
22 . TYR . 2077 1
23 . ILE . 2077 1
24 . GLU . 2077 1
25 . ALA . 2077 1
26 . LEU . 2077 1
27 . ASP . 2077 1
28 . LYS . 2077 1
29 . TYR . 2077 1
30 . ALA . 2077 1
31 . CYS . 2077 1
32 . ASN . 2077 1
33 . CYS . 2077 1
34 . VAL . 2077 1
35 . VAL . 2077 1
36 . GLY . 2077 1
37 . TYR . 2077 1
38 . ILE . 2077 1
39 . GLY . 2077 1
40 . GLU . 2077 1
41 . HIS . 2077 1
42 . CYS . 2077 1
43 . GLN . 2077 1
44 . TYR . 2077 1
45 . ARG . 2077 1
46 . ASP . 2077 1
47 . LEU . 2077 1
48 . LYS . 2077 1
49 . TRP . 2077 1
50 . TRP . 2077 1
51 . GLU . 2077 1
52 . LEU . 2077 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
. ASN 1 1 2077 1
. SER 2 2 2077 1
. ASP 3 3 2077 1
. SER 4 4 2077 1
. GLU 5 5 2077 1
. CYS 6 6 2077 1
. PRO 7 7 2077 1
. LEU 8 8 2077 1
. SER 9 9 2077 1
. HIS 10 10 2077 1
. ASP 11 11 2077 1
. GLY 12 12 2077 1
. TYR 13 13 2077 1
. CYS 14 14 2077 1
. LEU 15 15 2077 1
. HIS 16 16 2077 1
. ASP 17 17 2077 1
. GLY 18 18 2077 1
. VAL 19 19 2077 1
. CYS 20 20 2077 1
. MET 21 21 2077 1
. TYR 22 22 2077 1
. ILE 23 23 2077 1
. GLU 24 24 2077 1
. ALA 25 25 2077 1
. LEU 26 26 2077 1
. ASP 27 27 2077 1
. LYS 28 28 2077 1
. TYR 29 29 2077 1
. ALA 30 30 2077 1
. CYS 31 31 2077 1
. ASN 32 32 2077 1
. CYS 33 33 2077 1
. VAL 34 34 2077 1
. VAL 35 35 2077 1
. GLY 36 36 2077 1
. TYR 37 37 2077 1
. ILE 38 38 2077 1
. GLY 39 39 2077 1
. GLU 40 40 2077 1
. HIS 41 41 2077 1
. CYS 42 42 2077 1
. GLN 43 43 2077 1
. TYR 44 44 2077 1
. ARG 45 45 2077 1
. ASP 46 46 2077 1
. LEU 47 47 2077 1
. LYS 48 48 2077 1
. TRP 49 49 2077 1
. TRP 50 50 2077 1
. GLU 51 51 2077 1
. LEU 52 52 2077 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 2077
_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 $epidermal_growth_factor . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 2077 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 2077
_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 $epidermal_growth_factor . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2077 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_one
_Sample.Sf_category sample
_Sample.Sf_framecode sample_one
_Sample.Entry_ID 2077
_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 .
save_
#######################
# Sample conditions #
#######################
save_sample_condition_set_one
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_condition_set_one
_Sample_condition_list.Entry_ID 2077
_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 2.9 . na 2077 1
temperature 303 . K 2077 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_list
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_list
_NMR_spectrometer.Entry_ID 2077
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details 'spectrometer information not available'
_NMR_spectrometer.Manufacturer unknown
_NMR_spectrometer.Model unknown
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 0
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 2077
_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 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2077 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 2077
_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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2077 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_par_set_one
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one
_Chem_shift_reference.Entry_ID 2077
_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 . p-dioxane . . . . . ppm 3.75 . . . . . . 1 $entry_citation . . 1 $entry_citation 2077 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_assignment_data_set_one
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one'
_Assigned_chem_shift_list.Entry_ID 2077
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one
_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_one . 2077 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 4 4 SER HA H 1 4.67 . . 1 . . . . . . . . 2077 1
2 . 1 1 4 4 SER HB2 H 1 4 . . 1 . . . . . . . . 2077 1
3 . 1 1 4 4 SER HB3 H 1 4 . . 1 . . . . . . . . 2077 1
4 . 1 1 6 6 CYS HA H 1 4.52 . . 1 . . . . . . . . 2077 1
5 . 1 1 6 6 CYS HB2 H 1 3.02 . . 2 . . . . . . . . 2077 1
6 . 1 1 6 6 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 2077 1
7 . 1 1 7 7 PRO HA H 1 4.42 . . 1 . . . . . . . . 2077 1
8 . 1 1 7 7 PRO HB2 H 1 1.9 . . 2 . . . . . . . . 2077 1
9 . 1 1 7 7 PRO HB3 H 1 2.25 . . 2 . . . . . . . . 2077 1
10 . 1 1 7 7 PRO HG2 H 1 1.7 . . 2 . . . . . . . . 2077 1
11 . 1 1 7 7 PRO HG3 H 1 1.81 . . 2 . . . . . . . . 2077 1
12 . 1 1 7 7 PRO HD2 H 1 3.49 . . 2 . . . . . . . . 2077 1
13 . 1 1 7 7 PRO HD3 H 1 3.06 . . 2 . . . . . . . . 2077 1
14 . 1 1 8 8 LEU HA H 1 4.15 . . 1 . . . . . . . . 2077 1
15 . 1 1 8 8 LEU HB2 H 1 1.65 . . 1 . . . . . . . . 2077 1
16 . 1 1 8 8 LEU HB3 H 1 1.65 . . 1 . . . . . . . . 2077 1
17 . 1 1 8 8 LEU HG H 1 1.58 . . 1 . . . . . . . . 2077 1
18 . 1 1 8 8 LEU HD11 H 1 .87 . . 1 . . . . . . . . 2077 1
19 . 1 1 8 8 LEU HD12 H 1 .87 . . 1 . . . . . . . . 2077 1
20 . 1 1 8 8 LEU HD13 H 1 .87 . . 1 . . . . . . . . 2077 1
21 . 1 1 8 8 LEU HD21 H 1 .87 . . 1 . . . . . . . . 2077 1
22 . 1 1 8 8 LEU HD22 H 1 .87 . . 1 . . . . . . . . 2077 1
23 . 1 1 8 8 LEU HD23 H 1 .87 . . 1 . . . . . . . . 2077 1
24 . 1 1 9 9 SER HA H 1 4.24 . . 1 . . . . . . . . 2077 1
25 . 1 1 9 9 SER HB2 H 1 3.89 . . 1 . . . . . . . . 2077 1
26 . 1 1 9 9 SER HB3 H 1 3.89 . . 1 . . . . . . . . 2077 1
27 . 1 1 13 13 TYR HA H 1 4.36 . . 1 . . . . . . . . 2077 1
28 . 1 1 13 13 TYR HB2 H 1 3 . . 1 . . . . . . . . 2077 1
29 . 1 1 13 13 TYR HB3 H 1 3 . . 1 . . . . . . . . 2077 1
30 . 1 1 13 13 TYR HD1 H 1 7 . . 1 . . . . . . . . 2077 1
31 . 1 1 13 13 TYR HD2 H 1 7 . . 1 . . . . . . . . 2077 1
32 . 1 1 13 13 TYR HE1 H 1 6.63 . . 1 . . . . . . . . 2077 1
33 . 1 1 13 13 TYR HE2 H 1 6.63 . . 1 . . . . . . . . 2077 1
34 . 1 1 14 14 CYS HA H 1 4.71 . . 1 . . . . . . . . 2077 1
35 . 1 1 14 14 CYS HB2 H 1 2.61 . . 2 . . . . . . . . 2077 1
36 . 1 1 14 14 CYS HB3 H 1 2.5 . . 2 . . . . . . . . 2077 1
37 . 1 1 15 15 LEU HA H 1 4.22 . . 1 . . . . . . . . 2077 1
38 . 1 1 15 15 LEU HB2 H 1 .83 . . 2 . . . . . . . . 2077 1
39 . 1 1 15 15 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 2077 1
40 . 1 1 15 15 LEU HG H 1 1.64 . . 1 . . . . . . . . 2077 1
41 . 1 1 15 15 LEU HD11 H 1 .7 . . 2 . . . . . . . . 2077 1
42 . 1 1 15 15 LEU HD12 H 1 .7 . . 2 . . . . . . . . 2077 1
43 . 1 1 15 15 LEU HD13 H 1 .7 . . 2 . . . . . . . . 2077 1
44 . 1 1 15 15 LEU HD21 H 1 .75 . . 2 . . . . . . . . 2077 1
45 . 1 1 15 15 LEU HD22 H 1 .75 . . 2 . . . . . . . . 2077 1
46 . 1 1 15 15 LEU HD23 H 1 .75 . . 2 . . . . . . . . 2077 1
47 . 1 1 16 16 HIS HA H 1 3.93 . . 1 . . . . . . . . 2077 1
48 . 1 1 16 16 HIS HB2 H 1 2.47 . . 2 . . . . . . . . 2077 1
49 . 1 1 16 16 HIS HB3 H 1 2.29 . . 2 . . . . . . . . 2077 1
50 . 1 1 16 16 HIS HD2 H 1 7.45 . . 1 . . . . . . . . 2077 1
51 . 1 1 16 16 HIS HE1 H 1 8.58 . . 1 . . . . . . . . 2077 1
52 . 1 1 18 18 GLY HA2 H 1 3.5 . . 2 . . . . . . . . 2077 1
53 . 1 1 18 18 GLY HA3 H 1 4.34 . . 2 . . . . . . . . 2077 1
54 . 1 1 20 20 CYS HA H 1 4.99 . . 1 . . . . . . . . 2077 1
55 . 1 1 20 20 CYS HB2 H 1 3.29 . . 2 . . . . . . . . 2077 1
56 . 1 1 20 20 CYS HB3 H 1 3.09 . . 2 . . . . . . . . 2077 1
57 . 1 1 22 22 TYR HA H 1 4.56 . . 1 . . . . . . . . 2077 1
58 . 1 1 22 22 TYR HB2 H 1 2.68 . . 2 . . . . . . . . 2077 1
59 . 1 1 22 22 TYR HB3 H 1 2.61 . . 2 . . . . . . . . 2077 1
60 . 1 1 22 22 TYR HD1 H 1 6.2 . . 1 . . . . . . . . 2077 1
61 . 1 1 22 22 TYR HD2 H 1 6.2 . . 1 . . . . . . . . 2077 1
62 . 1 1 22 22 TYR HE1 H 1 6.4 . . 1 . . . . . . . . 2077 1
63 . 1 1 22 22 TYR HE2 H 1 6.4 . . 1 . . . . . . . . 2077 1
64 . 1 1 24 24 GLU HA H 1 3.4 . . 1 . . . . . . . . 2077 1
65 . 1 1 24 24 GLU HB2 H 1 2.04 . . 1 . . . . . . . . 2077 1
66 . 1 1 24 24 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 2077 1
67 . 1 1 24 24 GLU HG2 H 1 2.46 . . 2 . . . . . . . . 2077 1
68 . 1 1 24 24 GLU HG3 H 1 2.56 . . 2 . . . . . . . . 2077 1
69 . 1 1 29 29 TYR HA H 1 5.18 . . 1 . . . . . . . . 2077 1
70 . 1 1 29 29 TYR HB2 H 1 2.67 . . 2 . . . . . . . . 2077 1
71 . 1 1 29 29 TYR HB3 H 1 2.59 . . 2 . . . . . . . . 2077 1
72 . 1 1 29 29 TYR HD1 H 1 7.05 . . 1 . . . . . . . . 2077 1
73 . 1 1 29 29 TYR HD2 H 1 7.05 . . 1 . . . . . . . . 2077 1
74 . 1 1 29 29 TYR HE1 H 1 6.49 . . 1 . . . . . . . . 2077 1
75 . 1 1 29 29 TYR HE2 H 1 6.49 . . 1 . . . . . . . . 2077 1
76 . 1 1 30 30 ALA HA H 1 4.8 . . 1 . . . . . . . . 2077 1
77 . 1 1 30 30 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 2077 1
78 . 1 1 30 30 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 2077 1
79 . 1 1 30 30 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 2077 1
80 . 1 1 31 31 CYS HA H 1 5.28 . . 1 . . . . . . . . 2077 1
81 . 1 1 31 31 CYS HB2 H 1 2.72 . . 2 . . . . . . . . 2077 1
82 . 1 1 31 31 CYS HB3 H 1 2.64 . . 2 . . . . . . . . 2077 1
83 . 1 1 36 36 GLY HA2 H 1 3.24 . . 2 . . . . . . . . 2077 1
84 . 1 1 36 36 GLY HA3 H 1 4.08 . . 2 . . . . . . . . 2077 1
85 . 1 1 39 39 GLY HA2 H 1 3.99 . . 2 . . . . . . . . 2077 1
86 . 1 1 39 39 GLY HA3 H 1 4.93 . . 2 . . . . . . . . 2077 1
87 . 1 1 40 40 GLU HA H 1 4.04 . . 1 . . . . . . . . 2077 1
88 . 1 1 40 40 GLU HB2 H 1 1.84 . . 2 . . . . . . . . 2077 1
89 . 1 1 40 40 GLU HB3 H 1 2.14 . . 2 . . . . . . . . 2077 1
90 . 1 1 40 40 GLU HG2 H 1 2.12 . . 2 . . . . . . . . 2077 1
91 . 1 1 40 40 GLU HG3 H 1 2.37 . . 2 . . . . . . . . 2077 1
92 . 1 1 41 41 HIS HA H 1 5.31 . . 1 . . . . . . . . 2077 1
93 . 1 1 41 41 HIS HB2 H 1 3.4 . . 2 . . . . . . . . 2077 1
94 . 1 1 41 41 HIS HB3 H 1 2.6 . . 2 . . . . . . . . 2077 1
95 . 1 1 41 41 HIS HD2 H 1 7.01 . . 1 . . . . . . . . 2077 1
96 . 1 1 41 41 HIS HE1 H 1 8.05 . . 1 . . . . . . . . 2077 1
97 . 1 1 42 42 CYS HA H 1 4.07 . . 1 . . . . . . . . 2077 1
98 . 1 1 42 42 CYS HB2 H 1 3.5 . . 2 . . . . . . . . 2077 1
99 . 1 1 42 42 CYS HB3 H 1 3.22 . . 2 . . . . . . . . 2077 1
100 . 1 1 43 43 GLN HA H 1 4.24 . . 1 . . . . . . . . 2077 1
101 . 1 1 43 43 GLN HB2 H 1 1.61 . . 2 . . . . . . . . 2077 1
102 . 1 1 43 43 GLN HB3 H 1 1.97 . . 2 . . . . . . . . 2077 1
103 . 1 1 43 43 GLN HG2 H 1 .99 . . 2 . . . . . . . . 2077 1
104 . 1 1 43 43 GLN HG3 H 1 2.08 . . 2 . . . . . . . . 2077 1
105 . 1 1 43 43 GLN HE21 H 1 7.42 . . 2 . . . . . . . . 2077 1
106 . 1 1 43 43 GLN HE22 H 1 6.95 . . 2 . . . . . . . . 2077 1
107 . 1 1 44 44 TYR HA H 1 5.27 . . 1 . . . . . . . . 2077 1
108 . 1 1 44 44 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 2077 1
109 . 1 1 44 44 TYR HB3 H 1 2.75 . . 2 . . . . . . . . 2077 1
110 . 1 1 44 44 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 2077 1
111 . 1 1 44 44 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 2077 1
112 . 1 1 44 44 TYR HE1 H 1 6.94 . . 1 . . . . . . . . 2077 1
113 . 1 1 44 44 TYR HE2 H 1 6.94 . . 1 . . . . . . . . 2077 1
stop_
save_