data_30147
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 30147
_Entry.Title
;
Notch1 transmembrane and associated juxtamembrane segment
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2016-07-25
_Entry.Accession_date 2016-07-25
_Entry.Last_release_date 2016-12-09
_Entry.Original_release_date 2016-12-09
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.2.6
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_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 C. Deatherage C. L. . . 30147
2 Z. Lu Z. . . . 30147
3 B. Kroncke B. . . . 30147
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
Notch . 30147
TRANSCRIPTION . 30147
'membrane protein' . 30147
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 30147
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 137 30147
'15N chemical shifts' 46 30147
'1H chemical shifts' 45 30147
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 . . 2017-05-04 . original BMRB . 30147
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 5KZO 'BMRB Entry Tracking System' 30147
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 30147
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
Structural and Biochemical Differences Between the Transmembrane Domains of Notch1 and the Amyloid Precursor Protein
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_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 .
_Citation.Page_last .
_Citation.Year .
_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 C. Deatherage C. L. . . 30147 1
2 S. Ma S. . . . 30147 1
3 B. Kronke B. M. . . 30147 1
4 J. Smith J. A. . . 30147 1
5 Z. Lu Z. . . . 30147 1
6 M. Voehler M. . . . 30147 1
7 R. McFeeters R. L. . . 30147 1
8 C. Sanders C. R. . . 30147 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 30147
_Assembly.ID 1
_Assembly.Name 'Neurogenic locus notch homolog protein 1'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 entity_1 1 $entity_1 A A yes . . . . . . 30147 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 30147
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
MGHHHHHHVQSETVEPPPPA
QLHFMYVAAAAFVLLFFVGC
GVLLSRKRRRQHGQLWFPE
;
_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 no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 59
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state .
_Entity.Src_method man
_Entity.Parent_entity_ID 1
_Entity.Fragment 'UNP residues 1721-1771'
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 6849.948
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'Translocation-associated notch protein TAN-1' na 30147 1
hN1 na 30147 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 1 MET . 30147 1
2 2 GLY . 30147 1
3 3 HIS . 30147 1
4 4 HIS . 30147 1
5 5 HIS . 30147 1
6 6 HIS . 30147 1
7 7 HIS . 30147 1
8 8 HIS . 30147 1
9 1721 VAL . 30147 1
10 1722 GLN . 30147 1
11 1723 SER . 30147 1
12 1724 GLU . 30147 1
13 1725 THR . 30147 1
14 1726 VAL . 30147 1
15 1727 GLU . 30147 1
16 1728 PRO . 30147 1
17 1729 PRO . 30147 1
18 1730 PRO . 30147 1
19 1731 PRO . 30147 1
20 1732 ALA . 30147 1
21 1733 GLN . 30147 1
22 1734 LEU . 30147 1
23 1735 HIS . 30147 1
24 1736 PHE . 30147 1
25 1737 MET . 30147 1
26 1738 TYR . 30147 1
27 1739 VAL . 30147 1
28 1740 ALA . 30147 1
29 1741 ALA . 30147 1
30 1742 ALA . 30147 1
31 1743 ALA . 30147 1
32 1744 PHE . 30147 1
33 1745 VAL . 30147 1
34 1746 LEU . 30147 1
35 1747 LEU . 30147 1
36 1748 PHE . 30147 1
37 1749 PHE . 30147 1
38 1750 VAL . 30147 1
39 1751 GLY . 30147 1
40 1752 CYS . 30147 1
41 1753 GLY . 30147 1
42 1754 VAL . 30147 1
43 1755 LEU . 30147 1
44 1756 LEU . 30147 1
45 1757 SER . 30147 1
46 1758 ARG . 30147 1
47 1759 LYS . 30147 1
48 1760 ARG . 30147 1
49 1761 ARG . 30147 1
50 1762 ARG . 30147 1
51 1763 GLN . 30147 1
52 1764 HIS . 30147 1
53 1765 GLY . 30147 1
54 1766 GLN . 30147 1
55 1767 LEU . 30147 1
56 1768 TRP . 30147 1
57 1769 PHE . 30147 1
58 1770 PRO . 30147 1
59 1771 GLU . 30147 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
. MET 1 1 30147 1
. GLY 2 2 30147 1
. HIS 3 3 30147 1
. HIS 4 4 30147 1
. HIS 5 5 30147 1
. HIS 6 6 30147 1
. HIS 7 7 30147 1
. HIS 8 8 30147 1
. VAL 9 9 30147 1
. GLN 10 10 30147 1
. SER 11 11 30147 1
. GLU 12 12 30147 1
. THR 13 13 30147 1
. VAL 14 14 30147 1
. GLU 15 15 30147 1
. PRO 16 16 30147 1
. PRO 17 17 30147 1
. PRO 18 18 30147 1
. PRO 19 19 30147 1
. ALA 20 20 30147 1
. GLN 21 21 30147 1
. LEU 22 22 30147 1
. HIS 23 23 30147 1
. PHE 24 24 30147 1
. MET 25 25 30147 1
. TYR 26 26 30147 1
. VAL 27 27 30147 1
. ALA 28 28 30147 1
. ALA 29 29 30147 1
. ALA 30 30 30147 1
. ALA 31 31 30147 1
. PHE 32 32 30147 1
. VAL 33 33 30147 1
. LEU 34 34 30147 1
. LEU 35 35 30147 1
. PHE 36 36 30147 1
. PHE 37 37 30147 1
. VAL 38 38 30147 1
. GLY 39 39 30147 1
. CYS 40 40 30147 1
. GLY 41 41 30147 1
. VAL 42 42 30147 1
. LEU 43 43 30147 1
. LEU 44 44 30147 1
. SER 45 45 30147 1
. ARG 46 46 30147 1
. LYS 47 47 30147 1
. ARG 48 48 30147 1
. ARG 49 49 30147 1
. ARG 50 50 30147 1
. GLN 51 51 30147 1
. HIS 52 52 30147 1
. GLY 53 53 30147 1
. GLN 54 54 30147 1
. LEU 55 55 30147 1
. TRP 56 56 30147 1
. PHE 57 57 30147 1
. PRO 58 58 30147 1
. GLU 59 59 30147 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 30147
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'NOTCH1, TAN1' . 30147 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 30147
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli 'BL21 (DE3)' . . pTrcHis . . . . . . 30147 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 30147
_Sample.ID 1
_Sample.Type bicelle
_Sample.Sub_type .
_Sample.Details '350 uM [U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC bicelle, 1 mM EDTA, 65 mM imidazole, 2 mM DTT, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'DHPC/DMPC bicelle' 'natural abundance' . . . . . . 150 . . mg/mL . . . . 30147 1
2 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 30147 1
3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 30147 1
4 Notch1 '[U-99% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 30147 1
5 imidazole 'natural abundance' . . . . . . 65 . . mM . . . . 30147 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 30147
_Sample.ID 2
_Sample.Type bicelle
_Sample.Sub_type .
_Sample.Details '500 uM [U-99% 13C; U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC bicelle, 100% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '100% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'DHPC/DMPC bicelle' 'natural abundance' . . . . . . 150 . . mg/mL . . . . 30147 2
2 Notch1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 30147 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 30147
_Sample.ID 3
_Sample.Type bicelle
_Sample.Sub_type .
_Sample.Details '500 uM [U-99% 13C; U-99% 15N] Notch1, 150 mg/mL DHPC/DMPC, 1 mM EDTA, 65 mM imidazole, 2 mM DTT, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 DHPC/DMPC 'natural abundance' . . . . . . 150 . . mg/mL . . . . 30147 3
2 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 30147 3
3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 30147 3
4 Notch1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 30147 3
5 imidazole 'natural abundance' . . . . . . 65 . . mM . . . . 30147 3
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 30147
_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' 65 . mM 30147 1
pH 5.5 . pH 30147 1
pressure 1 . atm 30147 1
temperature 318 . K 30147 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 30147
_Software.ID 1
_Software.Name SPARKY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 30147 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 30147 1
'peak picking' 30147 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 30147
_Software.ID 2
_Software.Name TALOS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Cornilescu, Delaglio and Bax' . . 30147 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift calculation' 30147 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 30147
_Software.ID 3
_Software.Name X-PLOR
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Brunger . . 30147 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 30147 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 30147
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AvanceIII
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 900
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 30147
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AvanceIII
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
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 30147
_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_1 Bruker AvanceIII . 900 . . . 30147 1
2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 30147 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 30147
_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 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30147 1
2 '3D C(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30147 1
3 '3D H(CCO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30147 1
4 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30147 1
5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30147 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 30147
_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 water protons . . . . ppm 4.72 internal direct 1.0 . . . . . 30147 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 30147
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 30147 1
2 '3D C(CO)NH' . . . 30147 1
3 '3D H(CCO)NH' . . . 30147 1
4 '3D HCCH-TOCSY' . . . 30147 1
5 '3D 1H-15N NOESY' . . . 30147 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 8 8 HIS C C 13 174.2291 0.25 . 1 . . . A 8 HIS C . 30147 1
2 . 1 1 8 8 HIS CA C 13 55.6598 0.25 . 1 . . . A 8 HIS CA . 30147 1
3 . 1 1 8 8 HIS CB C 13 29.6729 0.25 . 1 . . . A 8 HIS CB . 30147 1
4 . 1 1 9 9 VAL C C 13 175.7654 0.25 . 1 . . . A 1721 VAL C . 30147 1
5 . 1 1 9 9 VAL CA C 13 62.2113 0.25 . 1 . . . A 1721 VAL CA . 30147 1
6 . 1 1 9 9 VAL CB C 13 32.9197 0.25 . 1 . . . A 1721 VAL CB . 30147 1
7 . 1 1 9 9 VAL N N 15 122.2672 0.09 . 1 . . . A 1721 VAL N . 30147 1
8 . 1 1 10 10 GLN H H 1 8.3211 0.005 . 1 . . . A 1722 GLN H . 30147 1
9 . 1 1 10 10 GLN C C 13 175.7525 0.25 . 1 . . . A 1722 GLN C . 30147 1
10 . 1 1 10 10 GLN CA C 13 56.1130 0.25 . 1 . . . A 1722 GLN CA . 30147 1
11 . 1 1 10 10 GLN CB C 13 29.4359 0.25 . 1 . . . A 1722 GLN CB . 30147 1
12 . 1 1 10 10 GLN N N 15 124.4606 0.09 . 1 . . . A 1722 GLN N . 30147 1
13 . 1 1 11 11 SER H H 1 8.1068 0.005 . 1 . . . A 1723 SER H . 30147 1
14 . 1 1 11 11 SER C C 13 174.2601 0.25 . 1 . . . A 1723 SER C . 30147 1
15 . 1 1 11 11 SER CA C 13 58.4797 0.25 . 1 . . . A 1723 SER CA . 30147 1
16 . 1 1 11 11 SER CB C 13 63.8551 0.25 . 1 . . . A 1723 SER CB . 30147 1
17 . 1 1 11 11 SER N N 15 117.3477 0.09 . 1 . . . A 1723 SER N . 30147 1
18 . 1 1 12 12 GLU H H 1 8.2855 0.005 . 1 . . . A 1724 GLU H . 30147 1
19 . 1 1 12 12 GLU C C 13 176.3393 0.25 . 1 . . . A 1724 GLU C . 30147 1
20 . 1 1 12 12 GLU CA C 13 56.6732 0.25 . 1 . . . A 1724 GLU CA . 30147 1
21 . 1 1 12 12 GLU CB C 13 30.3036 0.25 . 1 . . . A 1724 GLU CB . 30147 1
22 . 1 1 12 12 GLU N N 15 122.9389 0.09 . 1 . . . A 1724 GLU N . 30147 1
23 . 1 1 13 13 THR H H 1 8.0022 0.005 . 1 . . . A 1725 THR H . 30147 1
24 . 1 1 13 13 THR C C 13 174.1499 0.25 . 1 . . . A 1725 THR C . 30147 1
25 . 1 1 13 13 THR CA C 13 61.8790 0.25 . 1 . . . A 1725 THR CA . 30147 1
26 . 1 1 13 13 THR CB C 13 69.8853 0.25 . 1 . . . A 1725 THR CB . 30147 1
27 . 1 1 13 13 THR N N 15 115.8112 0.09 . 1 . . . A 1725 THR N . 30147 1
28 . 1 1 14 14 VAL H H 1 7.9234 0.005 . 1 . . . A 1726 VAL H . 30147 1
29 . 1 1 14 14 VAL C C 13 175.4486 0.25 . 1 . . . A 1726 VAL C . 30147 1
30 . 1 1 14 14 VAL CA C 13 61.9496 0.25 . 1 . . . A 1726 VAL CA . 30147 1
31 . 1 1 14 14 VAL CB C 13 32.9150 0.25 . 1 . . . A 1726 VAL CB . 30147 1
32 . 1 1 14 14 VAL N N 15 122.8659 0.09 . 1 . . . A 1726 VAL N . 30147 1
33 . 1 1 15 15 GLU H H 1 8.1921 0.005 . 1 . . . A 1727 GLU H . 30147 1
34 . 1 1 15 15 GLU CA C 13 54.0448 0.25 . 1 . . . A 1727 GLU CA . 30147 1
35 . 1 1 15 15 GLU CB C 13 29.8170 0.25 . 1 . . . A 1727 GLU CB . 30147 1
36 . 1 1 15 15 GLU N N 15 126.4479 0.09 . 1 . . . A 1727 GLU N . 30147 1
37 . 1 1 19 19 PRO C C 13 177.3264 0.25 . 1 . . . A 1731 PRO C . 30147 1
38 . 1 1 19 19 PRO CA C 13 63.8753 0.25 . 1 . . . A 1731 PRO CA . 30147 1
39 . 1 1 19 19 PRO CB C 13 31.8882 0.25 . 1 . . . A 1731 PRO CB . 30147 1
40 . 1 1 20 20 ALA H H 1 8.2550 0.005 . 1 . . . A 1732 ALA H . 30147 1
41 . 1 1 20 20 ALA C C 13 178.6393 0.25 . 1 . . . A 1732 ALA C . 30147 1
42 . 1 1 20 20 ALA CA C 13 53.8175 0.25 . 1 . . . A 1732 ALA CA . 30147 1
43 . 1 1 20 20 ALA CB C 13 19.0202 0.25 . 1 . . . A 1732 ALA CB . 30147 1
44 . 1 1 20 20 ALA N N 15 122.5653 0.09 . 1 . . . A 1732 ALA N . 30147 1
45 . 1 1 21 21 GLN H H 1 8.0089 0.005 . 1 . . . A 1733 GLN H . 30147 1
46 . 1 1 21 21 GLN C C 13 176.9502 0.25 . 1 . . . A 1733 GLN C . 30147 1
47 . 1 1 21 21 GLN CA C 13 57.1714 0.25 . 1 . . . A 1733 GLN CA . 30147 1
48 . 1 1 21 21 GLN CB C 13 29.0309 0.25 . 1 . . . A 1733 GLN CB . 30147 1
49 . 1 1 21 21 GLN N N 15 117.7537 0.09 . 1 . . . A 1733 GLN N . 30147 1
50 . 1 1 22 22 LEU H H 1 7.7829 0.005 . 1 . . . A 1734 LEU H . 30147 1
51 . 1 1 22 22 LEU C C 13 177.4190 0.25 . 1 . . . A 1734 LEU C . 30147 1
52 . 1 1 22 22 LEU CA C 13 56.7854 0.25 . 1 . . . A 1734 LEU CA . 30147 1
53 . 1 1 22 22 LEU CB C 13 42.0306 0.25 . 1 . . . A 1734 LEU CB . 30147 1
54 . 1 1 22 22 LEU N N 15 120.9312 0.09 . 1 . . . A 1734 LEU N . 30147 1
55 . 1 1 23 23 HIS H H 1 8.0803 0.005 . 1 . . . A 1735 HIS H . 30147 1
56 . 1 1 23 23 HIS C C 13 176.7604 0.25 . 1 . . . A 1735 HIS C . 30147 1
57 . 1 1 23 23 HIS CA C 13 58.3900 0.25 . 1 . . . A 1735 HIS CA . 30147 1
58 . 1 1 23 23 HIS CB C 13 29.3239 0.25 . 1 . . . A 1735 HIS CB . 30147 1
59 . 1 1 23 23 HIS N N 15 117.7411 0.09 . 1 . . . A 1735 HIS N . 30147 1
60 . 1 1 24 24 PHE H H 1 8.1122 0.005 . 1 . . . A 1736 PHE H . 30147 1
61 . 1 1 24 24 PHE C C 13 176.8991 0.25 . 1 . . . A 1736 PHE C . 30147 1
62 . 1 1 24 24 PHE CA C 13 61.1328 0.25 . 1 . . . A 1736 PHE CA . 30147 1
63 . 1 1 24 24 PHE CB C 13 38.7809 0.25 . 1 . . . A 1736 PHE CB . 30147 1
64 . 1 1 24 24 PHE N N 15 119.3114 0.09 . 1 . . . A 1736 PHE N . 30147 1
65 . 1 1 25 25 MET H H 1 8.2293 0.005 . 1 . . . A 1737 MET H . 30147 1
66 . 1 1 25 25 MET C C 13 177.7557 0.25 . 1 . . . A 1737 MET C . 30147 1
67 . 1 1 25 25 MET CA C 13 58.8660 0.25 . 1 . . . A 1737 MET CA . 30147 1
68 . 1 1 25 25 MET CB C 13 32.1222 0.25 . 1 . . . A 1737 MET CB . 30147 1
69 . 1 1 25 25 MET N N 15 118.5353 0.09 . 1 . . . A 1737 MET N . 30147 1
70 . 1 1 26 26 TYR H H 1 7.8404 0.005 . 1 . . . A 1738 TYR H . 30147 1
71 . 1 1 26 26 TYR C C 13 177.7948 0.25 . 1 . . . A 1738 TYR C . 30147 1
72 . 1 1 26 26 TYR CA C 13 60.4143 0.25 . 1 . . . A 1738 TYR CA . 30147 1
73 . 1 1 26 26 TYR CB C 13 37.7341 0.25 . 1 . . . A 1738 TYR CB . 30147 1
74 . 1 1 26 26 TYR N N 15 117.9139 0.09 . 1 . . . A 1738 TYR N . 30147 1
75 . 1 1 27 27 VAL H H 1 7.6770 0.005 . 1 . . . A 1739 VAL H . 30147 1
76 . 1 1 27 27 VAL C C 13 177.1475 0.25 . 1 . . . A 1739 VAL C . 30147 1
77 . 1 1 27 27 VAL CA C 13 66.7191 0.25 . 1 . . . A 1739 VAL CA . 30147 1
78 . 1 1 27 27 VAL CB C 13 31.4246 0.25 . 1 . . . A 1739 VAL CB . 30147 1
79 . 1 1 27 27 VAL N N 15 118.5196 0.09 . 1 . . . A 1739 VAL N . 30147 1
80 . 1 1 28 28 ALA H H 1 8.2165 0.005 . 1 . . . A 1740 ALA H . 30147 1
81 . 1 1 28 28 ALA C C 13 178.7659 0.25 . 1 . . . A 1740 ALA C . 30147 1
82 . 1 1 28 28 ALA CA C 13 55.3214 0.25 . 1 . . . A 1740 ALA CA . 30147 1
83 . 1 1 28 28 ALA CB C 13 17.8573 0.25 . 1 . . . A 1740 ALA CB . 30147 1
84 . 1 1 28 28 ALA N N 15 121.3142 0.09 . 1 . . . A 1740 ALA N . 30147 1
85 . 1 1 29 29 ALA H H 1 8.0648 0.005 . 1 . . . A 1741 ALA H . 30147 1
86 . 1 1 29 29 ALA C C 13 178.5788 0.25 . 1 . . . A 1741 ALA C . 30147 1
87 . 1 1 29 29 ALA CA C 13 55.4714 0.25 . 1 . . . A 1741 ALA CA . 30147 1
88 . 1 1 29 29 ALA CB C 13 18.1537 0.25 . 1 . . . A 1741 ALA CB . 30147 1
89 . 1 1 29 29 ALA N N 15 119.1342 0.09 . 1 . . . A 1741 ALA N . 30147 1
90 . 1 1 30 30 ALA H H 1 8.1860 0.005 . 1 . . . A 1742 ALA H . 30147 1
91 . 1 1 30 30 ALA C C 13 178.5853 0.25 . 1 . . . A 1742 ALA C . 30147 1
92 . 1 1 30 30 ALA CA C 13 55.5019 0.25 . 1 . . . A 1742 ALA CA . 30147 1
93 . 1 1 30 30 ALA CB C 13 18.1355 0.25 . 1 . . . A 1742 ALA CB . 30147 1
94 . 1 1 30 30 ALA N N 15 118.6171 0.09 . 1 . . . A 1742 ALA N . 30147 1
95 . 1 1 31 31 ALA H H 1 8.3528 0.005 . 1 . . . A 1743 ALA H . 30147 1
96 . 1 1 31 31 ALA C C 13 178.7082 0.25 . 1 . . . A 1743 ALA C . 30147 1
97 . 1 1 31 31 ALA CA C 13 55.4891 0.25 . 1 . . . A 1743 ALA CA . 30147 1
98 . 1 1 31 31 ALA CB C 13 17.8649 0.25 . 1 . . . A 1743 ALA CB . 30147 1
99 . 1 1 31 31 ALA N N 15 119.0190 0.09 . 1 . . . A 1743 ALA N . 30147 1
100 . 1 1 32 32 PHE H H 1 8.2685 0.005 . 1 . . . A 1744 PHE H . 30147 1
101 . 1 1 32 32 PHE C C 13 176.9921 0.25 . 1 . . . A 1744 PHE C . 30147 1
102 . 1 1 32 32 PHE CA C 13 61.8810 0.25 . 1 . . . A 1744 PHE CA . 30147 1
103 . 1 1 32 32 PHE CB C 13 39.0086 0.25 . 1 . . . A 1744 PHE CB . 30147 1
104 . 1 1 32 32 PHE N N 15 117.0612 0.09 . 1 . . . A 1744 PHE N . 30147 1
105 . 1 1 33 33 VAL H H 1 8.1860 0.005 . 1 . . . A 1745 VAL H . 30147 1
106 . 1 1 33 33 VAL C C 13 177.3581 0.25 . 1 . . . A 1745 VAL C . 30147 1
107 . 1 1 33 33 VAL CA C 13 67.3702 0.25 . 1 . . . A 1745 VAL CA . 30147 1
108 . 1 1 33 33 VAL CB C 13 31.3113 0.25 . 1 . . . A 1745 VAL CB . 30147 1
109 . 1 1 33 33 VAL N N 15 118.6171 0.09 . 1 . . . A 1745 VAL N . 30147 1
110 . 1 1 34 34 LEU H H 1 8.1538 0.005 . 1 . . . A 1746 LEU H . 30147 1
111 . 1 1 34 34 LEU C C 13 178.3724 0.25 . 1 . . . A 1746 LEU C . 30147 1
112 . 1 1 34 34 LEU CA C 13 58.8407 0.25 . 1 . . . A 1746 LEU CA . 30147 1
113 . 1 1 34 34 LEU CB C 13 41.7846 0.25 . 1 . . . A 1746 LEU CB . 30147 1
114 . 1 1 34 34 LEU N N 15 119.3846 0.09 . 1 . . . A 1746 LEU N . 30147 1
115 . 1 1 35 35 LEU H H 1 8.2697 0.005 . 1 . . . A 1747 LEU H . 30147 1
116 . 1 1 35 35 LEU CA C 13 58.3810 0.25 . 1 . . . A 1747 LEU CA . 30147 1
117 . 1 1 35 35 LEU CB C 13 41.6400 0.25 . 1 . . . A 1747 LEU CB . 30147 1
118 . 1 1 35 35 LEU N N 15 118.5962 0.09 . 1 . . . A 1747 LEU N . 30147 1
119 . 1 1 36 36 PHE H H 1 8.3536 0.005 . 1 . . . A 1748 PHE H . 30147 1
120 . 1 1 36 36 PHE C C 13 177.3252 0.25 . 1 . . . A 1748 PHE C . 30147 1
121 . 1 1 36 36 PHE CA C 13 61.8365 0.25 . 1 . . . A 1748 PHE CA . 30147 1
122 . 1 1 36 36 PHE CB C 13 38.7933 0.25 . 1 . . . A 1748 PHE CB . 30147 1
123 . 1 1 36 36 PHE N N 15 119.7792 0.09 . 1 . . . A 1748 PHE N . 30147 1
124 . 1 1 37 37 PHE H H 1 8.3528 0.005 . 1 . . . A 1749 PHE H . 30147 1
125 . 1 1 37 37 PHE C C 13 177.9521 0.25 . 1 . . . A 1749 PHE C . 30147 1
126 . 1 1 37 37 PHE CA C 13 62.0856 0.25 . 1 . . . A 1749 PHE CA . 30147 1
127 . 1 1 37 37 PHE CB C 13 38.8039 0.25 . 1 . . . A 1749 PHE CB . 30147 1
128 . 1 1 37 37 PHE N N 15 119.0190 0.09 . 1 . . . A 1749 PHE N . 30147 1
129 . 1 1 38 38 VAL H H 1 8.4780 0.005 . 1 . . . A 1750 VAL H . 30147 1
130 . 1 1 38 38 VAL C C 13 177.8393 0.25 . 1 . . . A 1750 VAL C . 30147 1
131 . 1 1 38 38 VAL CA C 13 66.9484 0.25 . 1 . . . A 1750 VAL CA . 30147 1
132 . 1 1 38 38 VAL CB C 13 31.3496 0.25 . 1 . . . A 1750 VAL CB . 30147 1
133 . 1 1 38 38 VAL N N 15 119.1186 0.09 . 1 . . . A 1750 VAL N . 30147 1
134 . 1 1 39 39 GLY H H 1 8.6110 0.005 . 1 . . . A 1751 GLY H . 30147 1
135 . 1 1 39 39 GLY C C 13 174.8709 0.25 . 1 . . . A 1751 GLY C . 30147 1
136 . 1 1 39 39 GLY CA C 13 47.6247 0.25 . 1 . . . A 1751 GLY CA . 30147 1
137 . 1 1 39 39 GLY N N 15 107.3790 0.09 . 1 . . . A 1751 GLY N . 30147 1
138 . 1 1 40 40 CYS H H 1 8.1130 0.005 . 1 . . . A 1752 CYS H . 30147 1
139 . 1 1 40 40 CYS C C 13 176.4704 0.25 . 1 . . . A 1752 CYS C . 30147 1
140 . 1 1 40 40 CYS CA C 13 64.5269 0.25 . 1 . . . A 1752 CYS CA . 30147 1
141 . 1 1 40 40 CYS CB C 13 26.8053 0.25 . 1 . . . A 1752 CYS CB . 30147 1
142 . 1 1 40 40 CYS N N 15 118.8160 0.09 . 1 . . . A 1752 CYS N . 30147 1
143 . 1 1 41 41 GLY H H 1 8.1245 0.005 . 1 . . . A 1753 GLY H . 30147 1
144 . 1 1 41 41 GLY C C 13 175.3739 0.25 . 1 . . . A 1753 GLY C . 30147 1
145 . 1 1 41 41 GLY CA C 13 47.5383 0.25 . 1 . . . A 1753 GLY CA . 30147 1
146 . 1 1 41 41 GLY N N 15 107.0459 0.09 . 1 . . . A 1753 GLY N . 30147 1
147 . 1 1 42 42 VAL H H 1 8.2606 0.005 . 1 . . . A 1754 VAL H . 30147 1
148 . 1 1 42 42 VAL C C 13 178.2195 0.25 . 1 . . . A 1754 VAL C . 30147 1
149 . 1 1 42 42 VAL CA C 13 66.4633 0.25 . 1 . . . A 1754 VAL CA . 30147 1
150 . 1 1 42 42 VAL N N 15 121.9400 0.09 . 1 . . . A 1754 VAL N . 30147 1
151 . 1 1 43 43 LEU H H 1 7.8237 0.005 . 1 . . . A 1755 LEU H . 30147 1
152 . 1 1 43 43 LEU C C 13 179.1146 0.25 . 1 . . . A 1755 LEU C . 30147 1
153 . 1 1 43 43 LEU N N 15 120.1048 0.09 . 1 . . . A 1755 LEU N . 30147 1
154 . 1 1 44 44 LEU H H 1 8.1390 0.005 . 1 . . . A 1756 LEU H . 30147 1
155 . 1 1 44 44 LEU C C 13 178.2898 0.25 . 1 . . . A 1756 LEU C . 30147 1
156 . 1 1 44 44 LEU CA C 13 57.1246 0.25 . 1 . . . A 1756 LEU CA . 30147 1
157 . 1 1 44 44 LEU CB C 13 41.9701 0.25 . 1 . . . A 1756 LEU CB . 30147 1
158 . 1 1 44 44 LEU N N 15 118.1051 0.09 . 1 . . . A 1756 LEU N . 30147 1
159 . 1 1 45 45 SER H H 1 7.7272 0.005 . 1 . . . A 1757 SER H . 30147 1
160 . 1 1 45 45 SER C C 13 175.7242 0.25 . 1 . . . A 1757 SER C . 30147 1
161 . 1 1 45 45 SER CA C 13 60.7150 0.25 . 1 . . . A 1757 SER CA . 30147 1
162 . 1 1 45 45 SER CB C 13 63.6001 0.25 . 1 . . . A 1757 SER CB . 30147 1
163 . 1 1 45 45 SER N N 15 114.1808 0.09 . 1 . . . A 1757 SER N . 30147 1
164 . 1 1 46 46 ARG H H 1 7.6909 0.005 . 1 . . . A 1758 ARG H . 30147 1
165 . 1 1 46 46 ARG C C 13 177.1557 0.25 . 1 . . . A 1758 ARG C . 30147 1
166 . 1 1 46 46 ARG CA C 13 57.6027 0.25 . 1 . . . A 1758 ARG CA . 30147 1
167 . 1 1 46 46 ARG CB C 13 30.5127 0.25 . 1 . . . A 1758 ARG CB . 30147 1
168 . 1 1 46 46 ARG N N 15 121.0586 0.09 . 1 . . . A 1758 ARG N . 30147 1
169 . 1 1 47 47 LYS H H 1 7.8237 0.005 . 1 . . . A 1759 LYS H . 30147 1
170 . 1 1 47 47 LYS C C 13 176.9984 0.25 . 1 . . . A 1759 LYS C . 30147 1
171 . 1 1 47 47 LYS CA C 13 57.3325 0.25 . 1 . . . A 1759 LYS CA . 30147 1
172 . 1 1 47 47 LYS CB C 13 32.7040 0.25 . 1 . . . A 1759 LYS CB . 30147 1
173 . 1 1 47 47 LYS N N 15 120.1048 0.09 . 1 . . . A 1759 LYS N . 30147 1
174 . 1 1 48 48 ARG H H 1 7.8824 0.005 . 1 . . . A 1760 ARG H . 30147 1
175 . 1 1 48 48 ARG C C 13 176.5053 0.25 . 1 . . . A 1760 ARG C . 30147 1
176 . 1 1 48 48 ARG CA C 13 56.8631 0.25 . 1 . . . A 1760 ARG CA . 30147 1
177 . 1 1 48 48 ARG CB C 13 30.6437 0.25 . 1 . . . A 1760 ARG CB . 30147 1
178 . 1 1 48 48 ARG N N 15 120.2304 0.09 . 1 . . . A 1760 ARG N . 30147 1
179 . 1 1 49 49 ARG H H 1 7.9693 0.005 . 1 . . . A 1761 ARG H . 30147 1
180 . 1 1 49 49 ARG C C 13 176.3997 0.25 . 1 . . . A 1761 ARG C . 30147 1
181 . 1 1 49 49 ARG CA C 13 56.7160 0.25 . 1 . . . A 1761 ARG CA . 30147 1
182 . 1 1 49 49 ARG CB C 13 30.7581 0.25 . 1 . . . A 1761 ARG CB . 30147 1
183 . 1 1 49 49 ARG N N 15 121.0306 0.09 . 1 . . . A 1761 ARG N . 30147 1
184 . 1 1 50 50 ARG H H 1 8.0658 0.005 . 1 . . . A 1762 ARG H . 30147 1
185 . 1 1 50 50 ARG C C 13 176.2058 0.25 . 1 . . . A 1762 ARG C . 30147 1
186 . 1 1 50 50 ARG CA C 13 56.4842 0.25 . 1 . . . A 1762 ARG CA . 30147 1
187 . 1 1 50 50 ARG CB C 13 30.7609 0.25 . 1 . . . A 1762 ARG CB . 30147 1
188 . 1 1 50 50 ARG N N 15 121.3536 0.09 . 1 . . . A 1762 ARG N . 30147 1
189 . 1 1 51 51 GLN H H 1 8.0891 0.005 . 1 . . . A 1763 GLN H . 30147 1
190 . 1 1 51 51 GLN C C 13 175.6810 0.25 . 1 . . . A 1763 GLN C . 30147 1
191 . 1 1 51 51 GLN CA C 13 56.1482 0.25 . 1 . . . A 1763 GLN CA . 30147 1
192 . 1 1 51 51 GLN CB C 13 29.4302 0.25 . 1 . . . A 1763 GLN CB . 30147 1
193 . 1 1 51 51 GLN N N 15 120.8144 0.09 . 1 . . . A 1763 GLN N . 30147 1
194 . 1 1 52 52 HIS H H 1 8.2512 0.005 . 1 . . . A 1764 HIS H . 30147 1
195 . 1 1 52 52 HIS C C 13 174.9845 0.25 . 1 . . . A 1764 HIS C . 30147 1
196 . 1 1 52 52 HIS CA C 13 55.8380 0.25 . 1 . . . A 1764 HIS CA . 30147 1
197 . 1 1 52 52 HIS CB C 13 29.3982 0.25 . 1 . . . A 1764 HIS CB . 30147 1
198 . 1 1 52 52 HIS N N 15 119.3142 0.09 . 1 . . . A 1764 HIS N . 30147 1
199 . 1 1 53 53 GLY H H 1 8.2682 0.005 . 1 . . . A 1765 GLY H . 30147 1
200 . 1 1 53 53 GLY C C 13 173.7442 0.25 . 1 . . . A 1765 GLY C . 30147 1
201 . 1 1 53 53 GLY CA C 13 45.5020 0.25 . 1 . . . A 1765 GLY CA . 30147 1
202 . 1 1 53 53 GLY N N 15 110.0127 0.09 . 1 . . . A 1765 GLY N . 30147 1
203 . 1 1 54 54 GLN H H 1 8.0371 0.005 . 1 . . . A 1766 GLN H . 30147 1
204 . 1 1 54 54 GLN C C 13 175.5279 0.25 . 1 . . . A 1766 GLN C . 30147 1
205 . 1 1 54 54 GLN CA C 13 55.8368 0.25 . 1 . . . A 1766 GLN CA . 30147 1
206 . 1 1 54 54 GLN CB C 13 29.6699 0.25 . 1 . . . A 1766 GLN CB . 30147 1
207 . 1 1 54 54 GLN N N 15 119.9602 0.09 . 1 . . . A 1766 GLN N . 30147 1
208 . 1 1 55 55 LEU H H 1 8.0613 0.005 . 1 . . . A 1767 LEU H . 30147 1
209 . 1 1 55 55 LEU C C 13 176.1160 0.25 . 1 . . . A 1767 LEU C . 30147 1
210 . 1 1 55 55 LEU CA C 13 55.4128 0.25 . 1 . . . A 1767 LEU CA . 30147 1
211 . 1 1 55 55 LEU CB C 13 42.5915 0.25 . 1 . . . A 1767 LEU CB . 30147 1
212 . 1 1 55 55 LEU N N 15 122.5179 0.09 . 1 . . . A 1767 LEU N . 30147 1
213 . 1 1 56 56 TRP H H 1 7.7326 0.005 . 1 . . . A 1768 TRP H . 30147 1
214 . 1 1 56 56 TRP C C 13 174.5698 0.25 . 1 . . . A 1768 TRP C . 30147 1
215 . 1 1 56 56 TRP CA C 13 57.2801 0.25 . 1 . . . A 1768 TRP CA . 30147 1
216 . 1 1 56 56 TRP CB C 13 29.9751 0.25 . 1 . . . A 1768 TRP CB . 30147 1
217 . 1 1 56 56 TRP N N 15 120.3762 0.09 . 1 . . . A 1768 TRP N . 30147 1
218 . 1 1 57 57 PHE H H 1 7.5280 0.005 . 1 . . . A 1769 PHE H . 30147 1
219 . 1 1 57 57 PHE CA C 13 55.2301 0.25 . 1 . . . A 1769 PHE CA . 30147 1
220 . 1 1 57 57 PHE CB C 13 39.6401 0.25 . 1 . . . A 1769 PHE CB . 30147 1
221 . 1 1 57 57 PHE N N 15 121.2243 0.09 . 1 . . . A 1769 PHE N . 30147 1
222 . 1 1 58 58 PRO C C 13 175.5141 0.25 . 1 . . . A 1770 PRO C . 30147 1
223 . 1 1 58 58 PRO CA C 13 63.3046 0.25 . 1 . . . A 1770 PRO CA . 30147 1
224 . 1 1 58 58 PRO CB C 13 31.46 0.25 . 1 . . . A 1770 PRO CB . 30147 1
225 . 1 1 59 59 GLU H H 1 7.6645 0.005 . 1 . . . A 1771 GLU H . 30147 1
226 . 1 1 59 59 GLU CA C 13 57.8649 0.25 . 1 . . . A 1771 GLU CA . 30147 1
227 . 1 1 59 59 GLU CB C 13 31.4557 0.25 . 1 . . . A 1771 GLU CB . 30147 1
228 . 1 1 59 59 GLU N N 15 125.6644 0.09 . 1 . . . A 1771 GLU N . 30147 1
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