data_16768
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16768
_Entry.Title
;
EGF
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2010-03-08
_Entry.Accession_date 2010-03-08
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 3.0.9.13
_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.Entry_ID
1 Huang 'Hsiao Wen' . . . 16768
2 Sepuru Mohan . K. . 16768
3 Yu Chin . . . 16768
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 16768
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'epithermal growth factor' . 16768
'NMR structure' . 16768
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16768
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 184 16768
'15N chemical shifts' 48 16768
'1H chemical shifts' 262 16768
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
2 . . 2012-11-08 2010-03-08 update BMRB 'switch the chemicla shifts of H and N of 11 ASP' 16768
1 . . 2011-11-28 2010-03-08 original author 'original release' 16768
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2KV4 'BMRB Entry Tracking System' 16768
stop_
save_
###############
# Citations #
###############
save_reference_1
_Citation.Sf_category citations
_Citation.Sf_framecode reference_1
_Citation.Entry_ID 16768
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 21029725
_Citation.Full_citation 'M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. 32:107-139, 1998.'
_Citation.Title 'The NMR solution structure of human epidermal growth factor (hEGF) at physiological pH and its interactions with suramin'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.'
_Citation.Journal_name_full .
_Citation.Journal_volume 402
_Citation.Journal_issue 4
_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 705
_Citation.Page_last 710
_Citation.Year 2010
_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 'Hsiao Wen' Huang . . . 16768 1
2 Sepuru Mohan . K. . 16768 1
3 Chin Yu . . . 16768 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16768
_Assembly.ID 1
_Assembly.Name hEGF
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_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 hEGF 1 $entity A . yes native no no . . . 16768 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_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_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 20 20 SG . . . . . . . . . . 16768 1
2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 16768 1
3 disulfide single . 1 . 1 CYS 33 33 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 16768 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity
_Entity.Sf_category entity
_Entity.Sf_framecode entity
_Entity.Entry_ID 16768
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name hEGF
_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
;
NSDSECPLSHDGYCLHDGVC
MYIEALDKYACNCVVGYIGE
RCQYRDLKWWELR
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 53
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method man
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 6229.053
_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" . . . . . 90.57 48 100.00 100.00 8.09e-26 . . . . 16768 1
2 no BMRB 1378 . "epidermal growth factor" . . . . . 100.00 53 100.00 100.00 3.87e-30 . . . . 16768 1
3 no BMRB 2075 . "epidermal growth factor" . . . . . 98.11 52 100.00 100.00 2.37e-29 . . . . 16768 1
4 no BMRB 2076 . "epidermal growth factor" . . . . . 98.11 52 98.08 98.08 2.34e-28 . . . . 16768 1
5 no BMRB 2077 . "epidermal growth factor" . . . . . 98.11 52 98.08 98.08 1.69e-28 . . . . 16768 1
6 no BMRB 2078 . "epidermal growth factor" . . . . . 98.11 52 98.08 98.08 1.99e-28 . . . . 16768 1
7 no PDB 1IVO . "Crystal Structure Of The Complex Of Human Epidermal Growth Factor And Receptor Extracellular Domains." . . . . . 100.00 53 100.00 100.00 3.87e-30 . . . . 16768 1
8 no PDB 1JL9 . "Crystal Structure Of Human Epidermal Growth Factor" . . . . . 96.23 51 100.00 100.00 1.08e-28 . . . . 16768 1
9 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 53 100.00 100.00 3.87e-30 . . . . 16768 1
10 no PDB 2KV4 . Egf . . . . . 100.00 53 100.00 100.00 3.87e-30 . . . . 16768 1
11 no PDB 3NJP . "The Extracellular And Transmembrane Domain Interfaces In Epidermal Growth Factor Receptor Signaling" . . . . . 88.68 47 100.00 100.00 1.06e-25 . . . . 16768 1
12 no DBJ BAG61319 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1165 100.00 100.00 4.40e-28 . . . . 16768 1
13 no EMBL CAA28240 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1207 100.00 100.00 5.18e-28 . . . . 16768 1
14 no EMBL CCA96179 . "human SP1-epidermal growth factor [synthetic construct]" . . . . . 100.00 77 100.00 100.00 1.31e-30 . . . . 16768 1
15 no EMBL CEK41095 . "Skin permeable EGF [synthetic construct]" . . . . . 100.00 99 100.00 100.00 1.44e-30 . . . . 16768 1
16 no GB AAA60744 . "epidermal growth factor [synthetic construct]" . . . . . 100.00 54 100.00 100.00 3.15e-30 . . . . 16768 1
17 no GB AAA72173 . "epidermal growth factor, partial [synthetic construct]" . . . . . 100.00 53 100.00 100.00 3.87e-30 . . . . 16768 1
18 no GB AAA72241 . "epidermal growth factor (urogastrone) [synthetic construct]" . . . . . 100.00 54 100.00 100.00 3.15e-30 . . . . 16768 1
19 no GB AAA72506 . "epidermal growth factor, partial [synthetic construct]" . . . . . 100.00 53 100.00 100.00 3.87e-30 . . . . 16768 1
20 no GB AAA72563 . "epidermal growth factor [synthetic construct]" . . . . . 100.00 54 100.00 100.00 3.15e-30 . . . . 16768 1
21 no REF NP_001171601 . "pro-epidermal growth factor isoform 2 preproprotein [Homo sapiens]" . . . . . 100.00 1166 100.00 100.00 4.44e-28 . . . . 16768 1
22 no REF NP_001171602 . "pro-epidermal growth factor isoform 3 preproprotein [Homo sapiens]" . . . . . 100.00 1165 100.00 100.00 4.71e-28 . . . . 16768 1
23 no REF NP_001954 . "pro-epidermal growth factor isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 1207 100.00 100.00 4.94e-28 . . . . 16768 1
24 no REF XP_001088957 . "PREDICTED: pro-epidermal growth factor isoform 1 [Macaca mulatta]" . . . . . 100.00 1208 98.11 98.11 3.74e-27 . . . . 16768 1
25 no REF XP_002804220 . "PREDICTED: pro-epidermal growth factor isoform 2 [Macaca mulatta]" . . . . . 100.00 1166 98.11 98.11 3.31e-27 . . . . 16768 1
26 no SP P01133 . "RecName: Full=Pro-epidermal growth factor; Short=EGF; Contains: RecName: Full=Epidermal growth factor; AltName: Full=Urogastron" . . . . . 100.00 1207 100.00 100.00 4.94e-28 . . . . 16768 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 . 16768 1
2 . SER . 16768 1
3 . ASP . 16768 1
4 . SER . 16768 1
5 . GLU . 16768 1
6 . CYS . 16768 1
7 . PRO . 16768 1
8 . LEU . 16768 1
9 . SER . 16768 1
10 . HIS . 16768 1
11 . ASP . 16768 1
12 . GLY . 16768 1
13 . TYR . 16768 1
14 . CYS . 16768 1
15 . LEU . 16768 1
16 . HIS . 16768 1
17 . ASP . 16768 1
18 . GLY . 16768 1
19 . VAL . 16768 1
20 . CYS . 16768 1
21 . MET . 16768 1
22 . TYR . 16768 1
23 . ILE . 16768 1
24 . GLU . 16768 1
25 . ALA . 16768 1
26 . LEU . 16768 1
27 . ASP . 16768 1
28 . LYS . 16768 1
29 . TYR . 16768 1
30 . ALA . 16768 1
31 . CYS . 16768 1
32 . ASN . 16768 1
33 . CYS . 16768 1
34 . VAL . 16768 1
35 . VAL . 16768 1
36 . GLY . 16768 1
37 . TYR . 16768 1
38 . ILE . 16768 1
39 . GLY . 16768 1
40 . GLU . 16768 1
41 . ARG . 16768 1
42 . CYS . 16768 1
43 . GLN . 16768 1
44 . TYR . 16768 1
45 . ARG . 16768 1
46 . ASP . 16768 1
47 . LEU . 16768 1
48 . LYS . 16768 1
49 . TRP . 16768 1
50 . TRP . 16768 1
51 . GLU . 16768 1
52 . LEU . 16768 1
53 . ARG . 16768 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 16768 1
. SER 2 2 16768 1
. ASP 3 3 16768 1
. SER 4 4 16768 1
. GLU 5 5 16768 1
. CYS 6 6 16768 1
. PRO 7 7 16768 1
. LEU 8 8 16768 1
. SER 9 9 16768 1
. HIS 10 10 16768 1
. ASP 11 11 16768 1
. GLY 12 12 16768 1
. TYR 13 13 16768 1
. CYS 14 14 16768 1
. LEU 15 15 16768 1
. HIS 16 16 16768 1
. ASP 17 17 16768 1
. GLY 18 18 16768 1
. VAL 19 19 16768 1
. CYS 20 20 16768 1
. MET 21 21 16768 1
. TYR 22 22 16768 1
. ILE 23 23 16768 1
. GLU 24 24 16768 1
. ALA 25 25 16768 1
. LEU 26 26 16768 1
. ASP 27 27 16768 1
. LYS 28 28 16768 1
. TYR 29 29 16768 1
. ALA 30 30 16768 1
. CYS 31 31 16768 1
. ASN 32 32 16768 1
. CYS 33 33 16768 1
. VAL 34 34 16768 1
. VAL 35 35 16768 1
. GLY 36 36 16768 1
. TYR 37 37 16768 1
. ILE 38 38 16768 1
. GLY 39 39 16768 1
. GLU 40 40 16768 1
. ARG 41 41 16768 1
. CYS 42 42 16768 1
. GLN 43 43 16768 1
. TYR 44 44 16768 1
. ARG 45 45 16768 1
. ASP 46 46 16768 1
. LEU 47 47 16768 1
. LYS 48 48 16768 1
. TRP 49 49 16768 1
. TRP 50 50 16768 1
. GLU 51 51 16768 1
. LEU 52 52 16768 1
. ARG 53 53 16768 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 16768
_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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens 'Origami B (DE3)' . . . . . . . . . . . . . . . . . . . . 16768 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 16768
_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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Origami B (DE3)' . . . . . . . . . . . . . . . pET-32a . . . . . . 16768 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16768
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_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 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 16768 1
2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16768 1
3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 16768 1
4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16768 1
5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16768 1
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 16768
_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' 0.07 . M 16768 1
pH 6.8 . pH 16768 1
pressure 1 . atm 16768 1
temperature 298 . K 16768 1
stop_
save_
############################
# Computer software used #
############################
save_Aria
_Software.Sf_category software
_Software.Sf_framecode Aria
_Software.Entry_ID 16768
_Software.ID 1
_Software.Name ARIA
_Software.Version 1.1
_Software.Details 'ARIA 1.1 is using CNS 1.1'
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Dr. Michael Nilges, Institut Pasteur'
;
Unite de Bioinformatique Structurale,
Institut Pasteur, 25-28 rue du Dr Roux,
75015 Paris, France
;
nilges@pasteur.fr
16768
1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'Automated NOE assignment' 16768 1
'NMR structure calculation' 16768 1
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
1 $reference_1 16768 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 16768
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model 'Uniform NMR System'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
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 16768
_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 Varian 'Uniform NMR System' . 700 . . . 16768 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 16768
_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 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
3 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16768 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 16768
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 dioxane 'methylene carbon' . . . . ppm 67.4 internal direct 1.0 . . . . . . . . . 16768 1
H 1 TSP 'methyl hydrogen' . . . . ppm 0 external direct 1.0 . . . . . . . . . 16768 1
N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16768 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
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set
_Assigned_chem_shift_list.Entry_ID 16768
_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 $chemical_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 'Derived from the file: /home/hanmin/EGF/run89/data/15N/15N.ppm'
_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' . . . 16768 1
2 '3D CBCA(CO)NH' . . . 16768 1
3 '3D C(CO)NH' . . . 16768 1
4 '3D HNCO' . . . 16768 1
5 '3D HNCA' . . . 16768 1
6 '3D HNCACB' . . . 16768 1
7 '3D HBHA(CO)NH' . . . 16768 1
8 '3D HN(CO)CA' . . . 16768 1
9 '3D HCCH-TOCSY' . . . 16768 1
10 '3D 1H-13C NOESY' . . . 16768 1
11 '3D 1H-15N NOESY' . . . 16768 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
1 $Aria . . 16768 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 ASN HA H 1 4.638 0.002 . 1 . . . . 1 ASN HA . 16768 1
2 . 1 1 1 1 ASN HB2 H 1 2.66 0.002 . 1 . . . . 1 ASN HB1 . 16768 1
3 . 1 1 1 1 ASN HB3 H 1 2.731 0.002 . 2 . . . . 1 ASN HB2 . 16768 1
4 . 1 1 1 1 ASN C C 13 175.2 0.002 . 1 . . . . 1 ASN C . 16768 1
5 . 1 1 1 1 ASN CA C 13 53.73 0.002 . 1 . . . . 1 ASN CA . 16768 1
6 . 1 1 1 1 ASN CB C 13 39.08 0.002 . 1 . . . . 1 ASN CB . 16768 1
7 . 1 1 2 2 SER H H 1 8.186 0.002 . 1 . . . . 2 SER H . 16768 1
8 . 1 1 2 2 SER HA H 1 4.495 0.002 . 1 . . . . 2 SER HA . 16768 1
9 . 1 1 2 2 SER HB2 H 1 3.766 0.002 . 1 . . . . 2 SER HB1 . 16768 1
10 . 1 1 2 2 SER HB3 H 1 3.882 0.002 . 2 . . . . 2 SER HB2 . 16768 1
11 . 1 1 2 2 SER C C 13 174.3 0.002 . 1 . . . . 2 SER C . 16768 1
12 . 1 1 2 2 SER CA C 13 58.75 0.002 . 1 . . . . 2 SER CA . 16768 1
13 . 1 1 2 2 SER CB C 13 64.38 0.002 . 1 . . . . 2 SER CB . 16768 1
14 . 1 1 2 2 SER N N 15 119.5 0.002 . 1 . . . . 2 SER N . 16768 1
15 . 1 1 3 3 ASP H H 1 8.2 0.002 . 1 . . . . 3 ASP H . 16768 1
16 . 1 1 3 3 ASP HA H 1 4.558 0.002 . 1 . . . . 3 ASP HA . 16768 1
17 . 1 1 3 3 ASP HB2 H 1 2.542 0.002 . 1 . . . . 3 ASP HB1 . 16768 1
18 . 1 1 3 3 ASP HB3 H 1 2.59 0.002 . 2 . . . . 3 ASP HB2 . 16768 1
19 . 1 1 3 3 ASP C C 13 176.0 0.002 . 1 . . . . 3 ASP C . 16768 1
20 . 1 1 3 3 ASP CA C 13 54.91 0.002 . 1 . . . . 3 ASP CA . 16768 1
21 . 1 1 3 3 ASP CB C 13 41.41 0.002 . 1 . . . . 3 ASP CB . 16768 1
22 . 1 1 3 3 ASP N N 15 126.3 0.002 . 1 . . . . 3 ASP N . 16768 1
23 . 1 1 4 4 SER H H 1 8.133 0.002 . 1 . . . . 4 SER H . 16768 1
24 . 1 1 4 4 SER CA C 13 58.45 0.002 . 1 . . . . 4 SER CA . 16768 1
25 . 1 1 4 4 SER CB C 13 64.85 0.002 . 1 . . . . 4 SER CB . 16768 1
26 . 1 1 4 4 SER N N 15 118.8 0.002 . 1 . . . . 4 SER N . 16768 1
27 . 1 1 7 7 PRO HA H 1 4.311 0.002 . 1 . . . . 7 PRO HA . 16768 1
28 . 1 1 7 7 PRO HB2 H 1 1.843 0.002 . 1 . . . . 7 PRO HB1 . 16768 1
29 . 1 1 7 7 PRO HB3 H 1 1.988 0.002 . 2 . . . . 7 PRO HB2 . 16768 1
30 . 1 1 7 7 PRO HD2 H 1 2.542 0.002 . 2 . . . . 7 PRO HD2 . 16768 1
31 . 1 1 7 7 PRO HG2 H 1 1.557 0.002 . 2 . . . . 7 PRO HG2 . 16768 1
32 . 1 1 7 7 PRO C C 13 177.1 0.002 . 1 . . . . 7 PRO C . 16768 1
33 . 1 1 7 7 PRO CA C 13 62.3 0.002 . 1 . . . . 7 PRO CA . 16768 1
34 . 1 1 7 7 PRO CB C 13 31.98 0.002 . 1 . . . . 7 PRO CB . 16768 1
35 . 1 1 7 7 PRO CG C 13 27.9 0.002 . 1 . . . . 7 PRO CG . 16768 1
36 . 1 1 8 8 LEU H H 1 8.247 0.002 . 1 . . . . 8 LEU H . 16768 1
37 . 1 1 8 8 LEU HA H 1 3.897 0.002 . 1 . . . . 8 LEU HA . 16768 1
38 . 1 1 8 8 LEU HB2 H 1 1.427 0.002 . 2 . . . . 8 LEU HB2 . 16768 1
39 . 1 1 8 8 LEU HD11 H 1 0.7258 0.002 . 2 . . . . 8 LEU HD1 . 16768 1
40 . 1 1 8 8 LEU HD12 H 1 0.7258 0.002 . 2 . . . . 8 LEU HD1 . 16768 1
41 . 1 1 8 8 LEU HD13 H 1 0.7258 0.002 . 2 . . . . 8 LEU HD1 . 16768 1
42 . 1 1 8 8 LEU HD21 H 1 0.6962 0.002 . 2 . . . . 8 LEU HD2 . 16768 1
43 . 1 1 8 8 LEU HD22 H 1 0.6962 0.002 . 2 . . . . 8 LEU HD2 . 16768 1
44 . 1 1 8 8 LEU HD23 H 1 0.6962 0.002 . 2 . . . . 8 LEU HD2 . 16768 1
45 . 1 1 8 8 LEU HG H 1 1.577 0.002 . 1 . . . . 8 LEU HG . 16768 1
46 . 1 1 8 8 LEU C C 13 178.4 0.002 . 1 . . . . 8 LEU C . 16768 1
47 . 1 1 8 8 LEU CA C 13 57.57 0.002 . 1 . . . . 8 LEU CA . 16768 1
48 . 1 1 8 8 LEU CB C 13 41.87 0.002 . 1 . . . . 8 LEU CB . 16768 1
49 . 1 1 8 8 LEU CD1 C 13 24.66 0.002 . 2 . . . . 8 LEU CD1 . 16768 1
50 . 1 1 8 8 LEU CD2 C 13 24.18 0.002 . 2 . . . . 8 LEU CD2 . 16768 1
51 . 1 1 8 8 LEU CG C 13 27.15 0.002 . 1 . . . . 8 LEU CG . 16768 1
52 . 1 1 8 8 LEU N N 15 127.2 0.002 . 1 . . . . 8 LEU N . 16768 1
53 . 1 1 9 9 SER H H 1 7.878 0.002 . 1 . . . . 9 SER H . 16768 1
54 . 1 1 9 9 SER HA H 1 3.993 0.002 . 1 . . . . 9 SER HA . 16768 1
55 . 1 1 9 9 SER HB2 H 1 3.703 0.002 . 1 . . . . 9 SER HB1 . 16768 1
56 . 1 1 9 9 SER HB3 H 1 3.778 0.002 . 2 . . . . 9 SER HB2 . 16768 1
57 . 1 1 9 9 SER CA C 13 59.44 0.002 . 1 . . . . 9 SER CA . 16768 1
58 . 1 1 9 9 SER CB C 13 62.45 0.002 . 1 . . . . 9 SER CB . 16768 1
59 . 1 1 9 9 SER N N 15 116.3 0.002 . 1 . . . . 9 SER N . 16768 1
60 . 1 1 10 10 HIS HA H 1 4.312 0.002 . 1 . . . . 10 HIS HA . 16768 1
61 . 1 1 10 10 HIS HB2 H 1 2.44 0.002 . 1 . . . . 10 HIS HB1 . 16768 1
62 . 1 1 10 10 HIS HB3 H 1 3.141 0.002 . 2 . . . . 10 HIS HB2 . 16768 1
63 . 1 1 10 10 HIS C C 13 174.9 0.002 . 1 . . . . 10 HIS C . 16768 1
64 . 1 1 10 10 HIS CA C 13 56.62 0.002 . 1 . . . . 10 HIS CA . 16768 1
65 . 1 1 10 10 HIS CB C 13 31.11 0.002 . 1 . . . . 10 HIS CB . 16768 1
66 . 1 1 11 11 ASP H H 1 7.808 0.002 . 1 . . . . 11 ASP H . 16768 1
67 . 1 1 11 11 ASP HA H 1 4.342 0.002 . 1 . . . . 11 ASP HA . 16768 1
68 . 1 1 11 11 ASP HB2 H 1 2.485 0.002 . 1 . . . . 11 ASP HB1 . 16768 1
69 . 1 1 11 11 ASP HB3 H 1 2.57 0.002 . 2 . . . . 11 ASP HB2 . 16768 1
70 . 1 1 11 11 ASP C C 13 177.2 0.002 . 1 . . . . 11 ASP C . 16768 1
71 . 1 1 11 11 ASP CA C 13 56.43 0.002 . 1 . . . . 11 ASP CA . 16768 1
72 . 1 1 11 11 ASP CB C 13 40.91 0.002 . 1 . . . . 11 ASP CB . 16768 1
73 . 1 1 11 11 ASP N N 15 127.5 0.002 . 1 . . . . 11 ASP N . 16768 1
74 . 1 1 12 12 GLY H H 1 8.478 0.002 . 1 . . . . 12 GLY H . 16768 1
75 . 1 1 12 12 GLY HA2 H 1 3.728 0.002 . 1 . . . . 12 GLY HA1 . 16768 1
76 . 1 1 12 12 GLY C C 13 174.2 0.002 . 1 . . . . 12 GLY C . 16768 1
77 . 1 1 12 12 GLY CA C 13 46.39 0.002 . 1 . . . . 12 GLY CA . 16768 1
78 . 1 1 12 12 GLY N N 15 115.4 0.002 . 1 . . . . 12 GLY N . 16768 1
79 . 1 1 13 13 TYR H H 1 7.623 0.002 . 1 . . . . 13 TYR H . 16768 1
80 . 1 1 13 13 TYR HA H 1 3.827 0.002 . 1 . . . . 13 TYR HA . 16768 1
81 . 1 1 13 13 TYR HB2 H 1 2.736 0.002 . 1 . . . . 13 TYR HB1 . 16768 1
82 . 1 1 13 13 TYR HB3 H 1 2.839 0.002 . 2 . . . . 13 TYR HB2 . 16768 1
83 . 1 1 13 13 TYR C C 13 175.7 0.002 . 1 . . . . 13 TYR C . 16768 1
84 . 1 1 13 13 TYR CA C 13 61.64 0.002 . 1 . . . . 13 TYR CA . 16768 1
85 . 1 1 13 13 TYR CB C 13 39.96 0.002 . 1 . . . . 13 TYR CB . 16768 1
86 . 1 1 13 13 TYR N N 15 124.9 0.002 . 1 . . . . 13 TYR N . 16768 1
87 . 1 1 14 14 CYS H H 1 8.506 0.002 . 1 . . . . 14 CYS H . 16768 1
88 . 1 1 14 14 CYS HA H 1 4.181 0.002 . 1 . . . . 14 CYS HA . 16768 1
89 . 1 1 14 14 CYS HB2 H 1 2.202 0.002 . 1 . . . . 14 CYS HB1 . 16768 1
90 . 1 1 14 14 CYS HB3 H 1 2.484 0.002 . 2 . . . . 14 CYS HB2 . 16768 1
91 . 1 1 14 14 CYS C C 13 173.7 0.002 . 1 . . . . 14 CYS C . 16768 1
92 . 1 1 14 14 CYS CA C 13 53.15 0.002 . 1 . . . . 14 CYS CA . 16768 1
93 . 1 1 14 14 CYS CB C 13 38.48 0.002 . 1 . . . . 14 CYS CB . 16768 1
94 . 1 1 14 14 CYS N N 15 118.7 0.002 . 1 . . . . 14 CYS N . 16768 1
95 . 1 1 15 15 LEU H H 1 7.912 0.002 . 1 . . . . 15 LEU H . 16768 1
96 . 1 1 15 15 LEU HA H 1 3.863 0.002 . 1 . . . . 15 LEU HA . 16768 1
97 . 1 1 15 15 LEU HB2 H 1 0.5254 0.002 . 1 . . . . 15 LEU HB1 . 16768 1
98 . 1 1 15 15 LEU HB3 H 1 1.28 0.002 . 2 . . . . 15 LEU HB2 . 16768 1
99 . 1 1 15 15 LEU HD11 H 1 0.4644 0.002 . 2 . . . . 15 LEU HD1 . 16768 1
100 . 1 1 15 15 LEU HD12 H 1 0.4644 0.002 . 2 . . . . 15 LEU HD1 . 16768 1
101 . 1 1 15 15 LEU HD13 H 1 0.4644 0.002 . 2 . . . . 15 LEU HD1 . 16768 1
102 . 1 1 15 15 LEU HG H 1 1.374 0.002 . 1 . . . . 15 LEU HG . 16768 1
103 . 1 1 15 15 LEU C C 13 176.5 0.002 . 1 . . . . 15 LEU C . 16768 1
104 . 1 1 15 15 LEU CA C 13 54.63 0.002 . 1 . . . . 15 LEU CA . 16768 1
105 . 1 1 15 15 LEU CB C 13 42.54 0.002 . 1 . . . . 15 LEU CB . 16768 1
106 . 1 1 15 15 LEU CD1 C 13 25.18 0.002 . 2 . . . . 15 LEU CD1 . 16768 1
107 . 1 1 15 15 LEU CD2 C 13 22.55 0.002 . 2 . . . . 15 LEU CD2 . 16768 1
108 . 1 1 15 15 LEU CG C 13 27.69 0.002 . 1 . . . . 15 LEU CG . 16768 1
109 . 1 1 15 15 LEU N N 15 127.7 0.002 . 1 . . . . 15 LEU N . 16768 1
110 . 1 1 16 16 HIS H H 1 8.475 0.002 . 1 . . . . 16 HIS H . 16768 1
111 . 1 1 16 16 HIS HA H 1 3.726 0.002 . 1 . . . . 16 HIS HA . 16768 1
112 . 1 1 16 16 HIS HB2 H 1 1.993 0.002 . 1 . . . . 16 HIS HB1 . 16768 1
113 . 1 1 16 16 HIS HB3 H 1 2.156 0.002 . 2 . . . . 16 HIS HB2 . 16768 1
114 . 1 1 16 16 HIS C C 13 176.0 0.002 . 1 . . . . 16 HIS C . 16768 1
115 . 1 1 16 16 HIS CA C 13 57.35 0.002 . 1 . . . . 16 HIS CA . 16768 1
116 . 1 1 16 16 HIS CB C 13 25.58 0.002 . 1 . . . . 16 HIS CB . 16768 1
117 . 1 1 16 16 HIS N N 15 118.0 0.002 . 1 . . . . 16 HIS N . 16768 1
118 . 1 1 17 17 ASP H H 1 8.638 0.002 . 1 . . . . 17 ASP H . 16768 1
119 . 1 1 17 17 ASP HA H 1 4.066 0.002 . 1 . . . . 17 ASP HA . 16768 1
120 . 1 1 17 17 ASP HB2 H 1 2.779 0.002 . 2 . . . . 17 ASP HB2 . 16768 1
121 . 1 1 17 17 ASP C C 13 175.1 0.002 . 1 . . . . 17 ASP C . 16768 1
122 . 1 1 17 17 ASP CA C 13 56.15 0.002 . 1 . . . . 17 ASP CA . 16768 1
123 . 1 1 17 17 ASP CB C 13 39.13 0.002 . 1 . . . . 17 ASP CB . 16768 1
124 . 1 1 17 17 ASP N N 15 117.2 0.002 . 1 . . . . 17 ASP N . 16768 1
125 . 1 1 18 18 GLY H H 1 7.143 0.002 . 1 . . . . 18 GLY H . 16768 1
126 . 1 1 18 18 GLY HA2 H 1 4.161 0.002 . 1 . . . . 18 GLY HA1 . 16768 1
127 . 1 1 18 18 GLY HA3 H 1 3.259 0.002 . 2 . . . . 18 GLY HA3 . 16768 1
128 . 1 1 18 18 GLY C C 13 171.6 0.002 . 1 . . . . 18 GLY C . 16768 1
129 . 1 1 18 18 GLY CA C 13 45.95 0.002 . 1 . . . . 18 GLY CA . 16768 1
130 . 1 1 18 18 GLY N N 15 108.3 0.002 . 1 . . . . 18 GLY N . 16768 1
131 . 1 1 19 19 VAL H H 1 7.902 0.002 . 1 . . . . 19 VAL H . 16768 1
132 . 1 1 19 19 VAL HA H 1 4.184 0.002 . 1 . . . . 19 VAL HA . 16768 1
133 . 1 1 19 19 VAL HB H 1 1.881 0.002 . 1 . . . . 19 VAL HB . 16768 1
134 . 1 1 19 19 VAL HG11 H 1 0.8774 0.002 . 2 . . . . 19 VAL HG1 . 16768 1
135 . 1 1 19 19 VAL HG12 H 1 0.8774 0.002 . 2 . . . . 19 VAL HG1 . 16768 1
136 . 1 1 19 19 VAL HG13 H 1 0.8774 0.002 . 2 . . . . 19 VAL HG1 . 16768 1
137 . 1 1 19 19 VAL C C 13 174.8 0.002 . 1 . . . . 19 VAL C . 16768 1
138 . 1 1 19 19 VAL CA C 13 61.67 0.002 . 1 . . . . 19 VAL CA . 16768 1
139 . 1 1 19 19 VAL CB C 13 35.26 0.002 . 1 . . . . 19 VAL CB . 16768 1
140 . 1 1 19 19 VAL N N 15 123.4 0.002 . 1 . . . . 19 VAL N . 16768 1
141 . 1 1 20 20 CYS H H 1 8.85 0.002 . 1 . . . . 20 CYS H . 16768 1
142 . 1 1 20 20 CYS HA H 1 4.937 0.002 . 1 . . . . 20 CYS HA . 16768 1
143 . 1 1 20 20 CYS HB2 H 1 3.134 0.002 . 2 . . . . 20 CYS HB2 . 16768 1
144 . 1 1 20 20 CYS C C 13 173.5 0.002 . 1 . . . . 20 CYS C . 16768 1
145 . 1 1 20 20 CYS CA C 13 57.39 0.002 . 1 . . . . 20 CYS CA . 16768 1
146 . 1 1 20 20 CYS CB C 13 40.01 0.002 . 1 . . . . 20 CYS CB . 16768 1
147 . 1 1 20 20 CYS N N 15 133.1 0.002 . 1 . . . . 20 CYS N . 16768 1
148 . 1 1 21 21 MET H H 1 9.237 0.002 . 1 . . . . 21 MET H . 16768 1
149 . 1 1 21 21 MET HA H 1 4.777 0.002 . 1 . . . . 21 MET HA . 16768 1
150 . 1 1 21 21 MET HB2 H 1 1.858 0.002 . 1 . . . . 21 MET HB1 . 16768 1
151 . 1 1 21 21 MET HB3 H 1 1.908 0.002 . 2 . . . . 21 MET HB2 . 16768 1
152 . 1 1 21 21 MET HG2 H 1 2.288 0.002 . 1 . . . . 21 MET HG1 . 16768 1
153 . 1 1 21 21 MET HG3 H 1 2.358 0.002 . 2 . . . . 21 MET HG2 . 16768 1
154 . 1 1 21 21 MET C C 13 173.1 0.002 . 1 . . . . 21 MET C . 16768 1
155 . 1 1 21 21 MET CA C 13 55.17 0.002 . 1 . . . . 21 MET CA . 16768 1
156 . 1 1 21 21 MET CB C 13 36.51 0.002 . 1 . . . . 21 MET CB . 16768 1
157 . 1 1 21 21 MET CG C 13 31.19 0.002 . 1 . . . . 21 MET CG . 16768 1
158 . 1 1 21 21 MET N N 15 131.9 0.002 . 1 . . . . 21 MET N . 16768 1
159 . 1 1 22 22 TYR H H 1 8.654 0.002 . 1 . . . . 22 TYR H . 16768 1
160 . 1 1 22 22 TYR HA H 1 4.344 0.002 . 1 . . . . 22 TYR HA . 16768 1
161 . 1 1 22 22 TYR HB2 H 1 2.479 0.002 . 2 . . . . 22 TYR HB2 . 16768 1
162 . 1 1 22 22 TYR C C 13 174.5 0.002 . 1 . . . . 22 TYR C . 16768 1
163 . 1 1 22 22 TYR CA C 13 56.96 0.002 . 1 . . . . 22 TYR CA . 16768 1
164 . 1 1 22 22 TYR CB C 13 39.47 0.002 . 1 . . . . 22 TYR CB . 16768 1
165 . 1 1 22 22 TYR N N 15 126.9 0.002 . 1 . . . . 22 TYR N . 16768 1
166 . 1 1 23 23 ILE H H 1 8.26 0.002 . 1 . . . . 23 ILE H . 16768 1
167 . 1 1 23 23 ILE HA H 1 3.864 0.002 . 1 . . . . 23 ILE HA . 16768 1
168 . 1 1 23 23 ILE HB H 1 1.614 0.002 . 1 . . . . 23 ILE HB . 16768 1
169 . 1 1 23 23 ILE HD11 H 1 0.5528 0.002 . 1 . . . . 23 ILE HD1 . 16768 1
170 . 1 1 23 23 ILE HD12 H 1 0.5528 0.002 . 1 . . . . 23 ILE HD1 . 16768 1
171 . 1 1 23 23 ILE HD13 H 1 0.5528 0.002 . 1 . . . . 23 ILE HD1 . 16768 1
172 . 1 1 23 23 ILE HG12 H 1 0.9671 0.002 . 1 . . . . 23 ILE HG11 . 16768 1
173 . 1 1 23 23 ILE HG13 H 1 1.229 0.002 . 2 . . . . 23 ILE HG12 . 16768 1
174 . 1 1 23 23 ILE HG21 H 1 0.648 0.002 . 1 . . . . 23 ILE HG2 . 16768 1
175 . 1 1 23 23 ILE HG22 H 1 0.648 0.002 . 1 . . . . 23 ILE HG2 . 16768 1
176 . 1 1 23 23 ILE HG23 H 1 0.648 0.002 . 1 . . . . 23 ILE HG2 . 16768 1
177 . 1 1 23 23 ILE C C 13 175.8 0.002 . 1 . . . . 23 ILE C . 16768 1
178 . 1 1 23 23 ILE CA C 13 59.17 0.002 . 1 . . . . 23 ILE CA . 16768 1
179 . 1 1 23 23 ILE CB C 13 37.01 0.002 . 1 . . . . 23 ILE CB . 16768 1
180 . 1 1 23 23 ILE CD1 C 13 12.7 0.002 . 1 . . . . 23 ILE CD . 16768 1
181 . 1 1 23 23 ILE CG1 C 13 26.62 0.002 . 1 . . . . 23 ILE CG1 . 16768 1
182 . 1 1 23 23 ILE CG2 C 13 18.28 0.002 . 1 . . . . 23 ILE CG2 . 16768 1
183 . 1 1 23 23 ILE N N 15 133.1 0.002 . 1 . . . . 23 ILE N . 16768 1
184 . 1 1 24 24 GLU H H 1 8.272 0.002 . 1 . . . . 24 GLU H . 16768 1
185 . 1 1 24 24 GLU HA H 1 3.238 0.002 . 1 . . . . 24 GLU HA . 16768 1
186 . 1 1 24 24 GLU HB2 H 1 1.797 0.002 . 1 . . . . 24 GLU HB1 . 16768 1
187 . 1 1 24 24 GLU HB3 H 1 1.867 0.002 . 2 . . . . 24 GLU HB2 . 16768 1
188 . 1 1 24 24 GLU HG2 H 1 2.079 0.002 . 1 . . . . 24 GLU HG1 . 16768 1
189 . 1 1 24 24 GLU HG3 H 1 2.203 0.002 . 2 . . . . 24 GLU HG2 . 16768 1
190 . 1 1 24 24 GLU C C 13 178.8 0.002 . 1 . . . . 24 GLU C . 16768 1
191 . 1 1 24 24 GLU CA C 13 60.24 0.002 . 1 . . . . 24 GLU CA . 16768 1
192 . 1 1 24 24 GLU CB C 13 29.51 0.002 . 1 . . . . 24 GLU CB . 16768 1
193 . 1 1 24 24 GLU CG C 13 35.93 0.002 . 1 . . . . 24 GLU CG . 16768 1
194 . 1 1 24 24 GLU N N 15 133.5 0.002 . 1 . . . . 24 GLU N . 16768 1
195 . 1 1 25 25 ALA H H 1 8.651 0.002 . 1 . . . . 25 ALA H . 16768 1
196 . 1 1 25 25 ALA HA H 1 3.879 0.002 . 1 . . . . 25 ALA HA . 16768 1
197 . 1 1 25 25 ALA HB1 H 1 1.176 0.002 . 1 . . . . 25 ALA HB . 16768 1
198 . 1 1 25 25 ALA HB2 H 1 1.176 0.002 . 1 . . . . 25 ALA HB . 16768 1
199 . 1 1 25 25 ALA HB3 H 1 1.176 0.002 . 1 . . . . 25 ALA HB . 16768 1
200 . 1 1 25 25 ALA C C 13 178.1 0.002 . 1 . . . . 25 ALA C . 16768 1
201 . 1 1 25 25 ALA CA C 13 54.82 0.002 . 1 . . . . 25 ALA CA . 16768 1
202 . 1 1 25 25 ALA CB C 13 18.69 0.002 . 1 . . . . 25 ALA CB . 16768 1
203 . 1 1 25 25 ALA N N 15 122.7 0.002 . 1 . . . . 25 ALA N . 16768 1
204 . 1 1 26 26 LEU H H 1 6.356 0.002 . 1 . . . . 26 LEU H . 16768 1
205 . 1 1 26 26 LEU HA H 1 4.262 0.002 . 1 . . . . 26 LEU HA . 16768 1
206 . 1 1 26 26 LEU HB2 H 1 1.094 0.002 . 1 . . . . 26 LEU HB1 . 16768 1
207 . 1 1 26 26 LEU HB3 H 1 1.402 0.002 . 2 . . . . 26 LEU HB2 . 16768 1
208 . 1 1 26 26 LEU HD11 H 1 0.694 0.002 . 2 . . . . 26 LEU HD1 . 16768 1
209 . 1 1 26 26 LEU HD12 H 1 0.694 0.002 . 2 . . . . 26 LEU HD1 . 16768 1
210 . 1 1 26 26 LEU HD13 H 1 0.694 0.002 . 2 . . . . 26 LEU HD1 . 16768 1
211 . 1 1 26 26 LEU HD21 H 1 0.6516 0.002 . 2 . . . . 26 LEU HD2 . 16768 1
212 . 1 1 26 26 LEU HD22 H 1 0.6516 0.002 . 2 . . . . 26 LEU HD2 . 16768 1
213 . 1 1 26 26 LEU HD23 H 1 0.6516 0.002 . 2 . . . . 26 LEU HD2 . 16768 1
214 . 1 1 26 26 LEU HG H 1 1.3 0.002 . 1 . . . . 26 LEU HG . 16768 1
215 . 1 1 26 26 LEU C C 13 175.4 0.002 . 1 . . . . 26 LEU C . 16768 1
216 . 1 1 26 26 LEU CA C 13 53.51 0.002 . 1 . . . . 26 LEU CA . 16768 1
217 . 1 1 26 26 LEU CB C 13 44.24 0.002 . 1 . . . . 26 LEU CB . 16768 1
218 . 1 1 26 26 LEU CD1 C 13 25.55 0.002 . 2 . . . . 26 LEU CD1 . 16768 1
219 . 1 1 26 26 LEU CD2 C 13 22.23 0.002 . 2 . . . . 26 LEU CD2 . 16768 1
220 . 1 1 26 26 LEU CG C 13 26.88 0.002 . 1 . . . . 26 LEU CG . 16768 1
221 . 1 1 26 26 LEU N N 15 116.2 0.002 . 1 . . . . 26 LEU N . 16768 1
222 . 1 1 27 27 ASP H H 1 7.678 0.002 . 1 . . . . 27 ASP H . 16768 1
223 . 1 1 27 27 ASP HA H 1 3.82 0.002 . 1 . . . . 27 ASP HA . 16768 1
224 . 1 1 27 27 ASP HB2 H 1 2.247 0.002 . 1 . . . . 27 ASP HB1 . 16768 1
225 . 1 1 27 27 ASP HB3 H 1 2.988 0.002 . 2 . . . . 27 ASP HB2 . 16768 1
226 . 1 1 27 27 ASP C C 13 173.4 0.002 . 1 . . . . 27 ASP C . 16768 1
227 . 1 1 27 27 ASP CA C 13 54.77 0.002 . 1 . . . . 27 ASP CA . 16768 1
228 . 1 1 27 27 ASP CB C 13 39.85 0.002 . 1 . . . . 27 ASP CB . 16768 1
229 . 1 1 27 27 ASP N N 15 124.0 0.002 . 1 . . . . 27 ASP N . 16768 1
230 . 1 1 28 28 LYS H H 1 6.649 0.002 . 1 . . . . 28 LYS H . 16768 1
231 . 1 1 28 28 LYS HA H 1 4.529 0.002 . 1 . . . . 28 LYS HA . 16768 1
232 . 1 1 28 28 LYS HB2 H 1 1.432 0.002 . 1 . . . . 28 LYS HB1 . 16768 1
233 . 1 1 28 28 LYS HB3 H 1 1.535 0.002 . 2 . . . . 28 LYS HB2 . 16768 1
234 . 1 1 28 28 LYS HD2 H 1 1.527 0.002 . 2 . . . . 28 LYS HD2 . 16768 1
235 . 1 1 28 28 LYS HE2 H 1 2.817 0.002 . 1 . . . . 28 LYS HE1 . 16768 1
236 . 1 1 28 28 LYS HE3 H 1 2.859 0.002 . 2 . . . . 28 LYS HE2 . 16768 1
237 . 1 1 28 28 LYS HG2 H 1 1.11 0.002 . 2 . . . . 28 LYS HG2 . 16768 1
238 . 1 1 28 28 LYS C C 13 173.4 0.002 . 1 . . . . 28 LYS C . 16768 1
239 . 1 1 28 28 LYS CA C 13 54.49 0.002 . 1 . . . . 28 LYS CA . 16768 1
240 . 1 1 28 28 LYS CB C 13 37.12 0.002 . 1 . . . . 28 LYS CB . 16768 1
241 . 1 1 28 28 LYS CD C 13 29.51 0.002 . 1 . . . . 28 LYS CD . 16768 1
242 . 1 1 28 28 LYS CE C 13 42.22 0.002 . 1 . . . . 28 LYS CE . 16768 1
243 . 1 1 28 28 LYS CG C 13 24.03 0.002 . 1 . . . . 28 LYS CG . 16768 1
244 . 1 1 28 28 LYS N N 15 118.1 0.002 . 1 . . . . 28 LYS N . 16768 1
245 . 1 1 29 29 TYR H H 1 8.429 0.002 . 1 . . . . 29 TYR H . 16768 1
246 . 1 1 29 29 TYR HA H 1 4.975 0.002 . 1 . . . . 29 TYR HA . 16768 1
247 . 1 1 29 29 TYR HB2 H 1 2.474 0.002 . 1 . . . . 29 TYR HB1 . 16768 1
248 . 1 1 29 29 TYR HB3 H 1 2.596 0.002 . 2 . . . . 29 TYR HB2 . 16768 1
249 . 1 1 29 29 TYR C C 13 175.0 0.002 . 1 . . . . 29 TYR C . 16768 1
250 . 1 1 29 29 TYR CA C 13 57.97 0.002 . 1 . . . . 29 TYR CA . 16768 1
251 . 1 1 29 29 TYR CB C 13 39.49 0.002 . 1 . . . . 29 TYR CB . 16768 1
252 . 1 1 29 29 TYR N N 15 125.2 0.002 . 1 . . . . 29 TYR N . 16768 1
253 . 1 1 30 30 ALA H H 1 9.201 0.002 . 1 . . . . 30 ALA H . 16768 1
254 . 1 1 30 30 ALA HA H 1 4.765 0.002 . 1 . . . . 30 ALA HA . 16768 1
255 . 1 1 30 30 ALA HB1 H 1 1.254 0.002 . 1 . . . . 30 ALA HB . 16768 1
256 . 1 1 30 30 ALA HB2 H 1 1.254 0.002 . 1 . . . . 30 ALA HB . 16768 1
257 . 1 1 30 30 ALA HB3 H 1 1.254 0.002 . 1 . . . . 30 ALA HB . 16768 1
258 . 1 1 30 30 ALA C C 13 175.6 0.002 . 1 . . . . 30 ALA C . 16768 1
259 . 1 1 30 30 ALA CA C 13 51.01 0.002 . 1 . . . . 30 ALA CA . 16768 1
260 . 1 1 30 30 ALA CB C 13 23.3 0.002 . 1 . . . . 30 ALA CB . 16768 1
261 . 1 1 30 30 ALA N N 15 129.9 0.002 . 1 . . . . 30 ALA N . 16768 1
262 . 1 1 31 31 CYS H H 1 8.741 0.002 . 1 . . . . 31 CYS H . 16768 1
263 . 1 1 31 31 CYS HA H 1 5.104 0.002 . 1 . . . . 31 CYS HA . 16768 1
264 . 1 1 31 31 CYS HB2 H 1 2.45 0.002 . 1 . . . . 31 CYS HB1 . 16768 1
265 . 1 1 31 31 CYS HB3 H 1 2.683 0.002 . 2 . . . . 31 CYS HB2 . 16768 1
266 . 1 1 31 31 CYS C C 13 174.2 0.002 . 1 . . . . 31 CYS C . 16768 1
267 . 1 1 31 31 CYS CA C 13 54.65 0.002 . 1 . . . . 31 CYS CA . 16768 1
268 . 1 1 31 31 CYS CB C 13 43.41 0.002 . 1 . . . . 31 CYS CB . 16768 1
269 . 1 1 31 31 CYS N N 15 119.3 0.002 . 1 . . . . 31 CYS N . 16768 1
270 . 1 1 32 32 ASN H H 1 9.379 0.002 . 1 . . . . 32 ASN H . 16768 1
271 . 1 1 32 32 ASN HA H 1 4.897 0.002 . 1 . . . . 32 ASN HA . 16768 1
272 . 1 1 32 32 ASN HB2 H 1 2.605 0.002 . 1 . . . . 32 ASN HB1 . 16768 1
273 . 1 1 32 32 ASN HB3 H 1 2.862 0.002 . 2 . . . . 32 ASN HB2 . 16768 1
274 . 1 1 32 32 ASN C C 13 175.5 0.002 . 1 . . . . 32 ASN C . 16768 1
275 . 1 1 32 32 ASN CA C 13 52.14 0.002 . 1 . . . . 32 ASN CA . 16768 1
276 . 1 1 32 32 ASN CB C 13 38.92 0.002 . 1 . . . . 32 ASN CB . 16768 1
277 . 1 1 32 32 ASN N N 15 128.4 0.002 . 1 . . . . 32 ASN N . 16768 1
278 . 1 1 33 33 CYS H H 1 8.765 0.002 . 1 . . . . 33 CYS H . 16768 1
279 . 1 1 33 33 CYS HA H 1 4.619 0.002 . 1 . . . . 33 CYS HA . 16768 1
280 . 1 1 33 33 CYS HB2 H 1 2.549 0.002 . 1 . . . . 33 CYS HB1 . 16768 1
281 . 1 1 33 33 CYS HB3 H 1 3.167 0.002 . 2 . . . . 33 CYS HB2 . 16768 1
282 . 1 1 33 33 CYS C C 13 175.4 0.002 . 1 . . . . 33 CYS C . 16768 1
283 . 1 1 33 33 CYS CA C 13 54.42 0.002 . 1 . . . . 33 CYS CA . 16768 1
284 . 1 1 33 33 CYS CB C 13 38.2 0.002 . 1 . . . . 33 CYS CB . 16768 1
285 . 1 1 33 33 CYS N N 15 128.6 0.002 . 1 . . . . 33 CYS N . 16768 1
286 . 1 1 34 34 VAL H H 1 8.55 0.002 . 1 . . . . 34 VAL H . 16768 1
287 . 1 1 34 34 VAL HA H 1 3.93 0.002 . 1 . . . . 34 VAL HA . 16768 1
288 . 1 1 34 34 VAL HB H 1 2.002 0.002 . 1 . . . . 34 VAL HB . 16768 1
289 . 1 1 34 34 VAL HG11 H 1 1.001 0.002 . 2 . . . . 34 VAL HG1 . 16768 1
290 . 1 1 34 34 VAL HG12 H 1 1.001 0.002 . 2 . . . . 34 VAL HG1 . 16768 1
291 . 1 1 34 34 VAL HG13 H 1 1.001 0.002 . 2 . . . . 34 VAL HG1 . 16768 1
292 . 1 1 34 34 VAL HG21 H 1 0.9329 0.002 . 2 . . . . 34 VAL HG2 . 16768 1
293 . 1 1 34 34 VAL HG22 H 1 0.9329 0.002 . 2 . . . . 34 VAL HG2 . 16768 1
294 . 1 1 34 34 VAL HG23 H 1 0.9329 0.002 . 2 . . . . 34 VAL HG2 . 16768 1
295 . 1 1 34 34 VAL C C 13 175.0 0.002 . 1 . . . . 34 VAL C . 16768 1
296 . 1 1 34 34 VAL CA C 13 62.27 0.002 . 1 . . . . 34 VAL CA . 16768 1
297 . 1 1 34 34 VAL CB C 13 32.72 0.002 . 1 . . . . 34 VAL CB . 16768 1
298 . 1 1 34 34 VAL CG1 C 13 21.57 0.002 . 1 . . . . 34 VAL CG1 . 16768 1
299 . 1 1 34 34 VAL N N 15 126.3 0.002 . 1 . . . . 34 VAL N . 16768 1
300 . 1 1 35 35 VAL H H 1 7.661 0.002 . 1 . . . . 35 VAL H . 16768 1
301 . 1 1 35 35 VAL HA H 1 3.357 0.002 . 1 . . . . 35 VAL HA . 16768 1
302 . 1 1 35 35 VAL HB H 1 1.435 0.002 . 1 . . . . 35 VAL HB . 16768 1
303 . 1 1 35 35 VAL HG11 H 1 0.5585 0.002 . 2 . . . . 35 VAL HG1 . 16768 1
304 . 1 1 35 35 VAL HG12 H 1 0.5585 0.002 . 2 . . . . 35 VAL HG1 . 16768 1
305 . 1 1 35 35 VAL HG13 H 1 0.5585 0.002 . 2 . . . . 35 VAL HG1 . 16768 1
306 . 1 1 35 35 VAL HG21 H 1 0.3901 0.002 . 2 . . . . 35 VAL HG2 . 16768 1
307 . 1 1 35 35 VAL HG22 H 1 0.3901 0.002 . 2 . . . . 35 VAL HG2 . 16768 1
308 . 1 1 35 35 VAL HG23 H 1 0.3901 0.002 . 2 . . . . 35 VAL HG2 . 16768 1
309 . 1 1 35 35 VAL C C 13 174.8 0.002 . 1 . . . . 35 VAL C . 16768 1
310 . 1 1 35 35 VAL CA C 13 64.45 0.002 . 1 . . . . 35 VAL CA . 16768 1
311 . 1 1 35 35 VAL CB C 13 31.22 0.002 . 1 . . . . 35 VAL CB . 16768 1
312 . 1 1 35 35 VAL CG1 C 13 20.61 0.002 . 1 . . . . 35 VAL CG1 . 16768 1
313 . 1 1 35 35 VAL N N 15 125.6 0.002 . 1 . . . . 35 VAL N . 16768 1
314 . 1 1 36 36 GLY H H 1 8.068 0.002 . 1 . . . . 36 GLY H . 16768 1
315 . 1 1 36 36 GLY HA2 H 1 3.713 0.002 . 1 . . . . 36 GLY HA1 . 16768 1
316 . 1 1 36 36 GLY HA3 H 1 2.761 0.002 . 2 . . . . 36 GLY HA3 . 16768 1
317 . 1 1 36 36 GLY C C 13 174.4 0.002 . 1 . . . . 36 GLY C . 16768 1
318 . 1 1 36 36 GLY CA C 13 44.61 0.002 . 1 . . . . 36 GLY CA . 16768 1
319 . 1 1 36 36 GLY N N 15 115.5 0.002 . 1 . . . . 36 GLY N . 16768 1
320 . 1 1 37 37 TYR H H 1 8.056 0.002 . 1 . . . . 37 TYR H . 16768 1
321 . 1 1 37 37 TYR HA H 1 5.289 0.002 . 1 . . . . 37 TYR HA . 16768 1
322 . 1 1 37 37 TYR HB2 H 1 2.717 0.002 . 1 . . . . 37 TYR HB1 . 16768 1
323 . 1 1 37 37 TYR HB3 H 1 2.835 0.002 . 2 . . . . 37 TYR HB2 . 16768 1
324 . 1 1 37 37 TYR C C 13 174.2 0.002 . 1 . . . . 37 TYR C . 16768 1
325 . 1 1 37 37 TYR CA C 13 58.21 0.002 . 1 . . . . 37 TYR CA . 16768 1
326 . 1 1 37 37 TYR CB C 13 41.28 0.002 . 1 . . . . 37 TYR CB . 16768 1
327 . 1 1 37 37 TYR N N 15 125.7 0.002 . 1 . . . . 37 TYR N . 16768 1
328 . 1 1 38 38 ILE H H 1 9.143 0.002 . 1 . . . . 38 ILE H . 16768 1
329 . 1 1 38 38 ILE HA H 1 4.708 0.002 . 1 . . . . 38 ILE HA . 16768 1
330 . 1 1 38 38 ILE HB H 1 1.939 0.002 . 1 . . . . 38 ILE HB . 16768 1
331 . 1 1 38 38 ILE HD11 H 1 0.7324 0.002 . 1 . . . . 38 ILE HD1 . 16768 1
332 . 1 1 38 38 ILE HD12 H 1 0.7324 0.002 . 1 . . . . 38 ILE HD1 . 16768 1
333 . 1 1 38 38 ILE HD13 H 1 0.7324 0.002 . 1 . . . . 38 ILE HD1 . 16768 1
334 . 1 1 38 38 ILE HG12 H 1 1.283 0.002 . 2 . . . . 38 ILE HG12 . 16768 1
335 . 1 1 38 38 ILE HG21 H 1 0.7692 0.002 . 1 . . . . 38 ILE HG2 . 16768 1
336 . 1 1 38 38 ILE HG22 H 1 0.7692 0.002 . 1 . . . . 38 ILE HG2 . 16768 1
337 . 1 1 38 38 ILE HG23 H 1 0.7692 0.002 . 1 . . . . 38 ILE HG2 . 16768 1
338 . 1 1 38 38 ILE C C 13 174.7 0.002 . 1 . . . . 38 ILE C . 16768 1
339 . 1 1 38 38 ILE CA C 13 60.3 0.002 . 1 . . . . 38 ILE CA . 16768 1
340 . 1 1 38 38 ILE CB C 13 43.3 0.002 . 1 . . . . 38 ILE CB . 16768 1
341 . 1 1 38 38 ILE CD1 C 13 14.07 0.002 . 1 . . . . 38 ILE CD . 16768 1
342 . 1 1 38 38 ILE CG1 C 13 26.54 0.002 . 1 . . . . 38 ILE CG1 . 16768 1
343 . 1 1 38 38 ILE CG2 C 13 18.37 0.002 . 1 . . . . 38 ILE CG2 . 16768 1
344 . 1 1 38 38 ILE N N 15 120.0 0.002 . 1 . . . . 38 ILE N . 16768 1
345 . 1 1 39 39 GLY H H 1 7.902 0.002 . 1 . . . . 39 GLY H . 16768 1
346 . 1 1 39 39 GLY HA2 H 1 4.831 0.002 . 1 . . . . 39 GLY HA1 . 16768 1
347 . 1 1 39 39 GLY HA3 H 1 3.827 0.002 . 2 . . . . 39 GLY HA3 . 16768 1
348 . 1 1 39 39 GLY C C 13 176.7 0.002 . 1 . . . . 39 GLY C . 16768 1
349 . 1 1 39 39 GLY CA C 13 43.77 0.002 . 1 . . . . 39 GLY CA . 16768 1
350 . 1 1 39 39 GLY N N 15 110.7 0.002 . 1 . . . . 39 GLY N . 16768 1
351 . 1 1 40 40 GLU H H 1 9.327 0.002 . 1 . . . . 40 GLU H . 16768 1
352 . 1 1 40 40 GLU HA H 1 4.065 0.002 . 1 . . . . 40 GLU HA . 16768 1
353 . 1 1 40 40 GLU HB2 H 1 2.072 0.002 . 2 . . . . 40 GLU HB2 . 16768 1
354 . 1 1 40 40 GLU HG2 H 1 2.265 0.002 . 1 . . . . 40 GLU HG1 . 16768 1
355 . 1 1 40 40 GLU HG3 H 1 2.423 0.002 . 2 . . . . 40 GLU HG2 . 16768 1
356 . 1 1 40 40 GLU C C 13 176.8 0.002 . 1 . . . . 40 GLU C . 16768 1
357 . 1 1 40 40 GLU CA C 13 60.0 0.002 . 1 . . . . 40 GLU CA . 16768 1
358 . 1 1 40 40 GLU CB C 13 29.47 0.002 . 1 . . . . 40 GLU CB . 16768 1
359 . 1 1 40 40 GLU CG C 13 36.5 0.002 . 1 . . . . 40 GLU CG . 16768 1
360 . 1 1 40 40 GLU N N 15 127.6 0.002 . 1 . . . . 40 GLU N . 16768 1
361 . 1 1 41 41 ARG H H 1 8.328 0.002 . 1 . . . . 41 ARG H . 16768 1
362 . 1 1 41 41 ARG HA H 1 4.674 0.002 . 1 . . . . 41 ARG HA . 16768 1
363 . 1 1 41 41 ARG HB2 H 1 0.7638 0.002 . 1 . . . . 41 ARG HB1 . 16768 1
364 . 1 1 41 41 ARG HB3 H 1 2.099 0.002 . 2 . . . . 41 ARG HB2 . 16768 1
365 . 1 1 41 41 ARG HD2 H 1 2.608 0.002 . 1 . . . . 41 ARG HD1 . 16768 1
366 . 1 1 41 41 ARG HD3 H 1 2.698 0.002 . 2 . . . . 41 ARG HD2 . 16768 1
367 . 1 1 41 41 ARG HG2 H 1 1.159 0.002 . 2 . . . . 41 ARG HG2 . 16768 1
368 . 1 1 41 41 ARG C C 13 175.7 0.002 . 1 . . . . 41 ARG C . 16768 1
369 . 1 1 41 41 ARG CA C 13 54.85 0.002 . 1 . . . . 41 ARG CA . 16768 1
370 . 1 1 41 41 ARG CB C 13 30.58 0.002 . 1 . . . . 41 ARG CB . 16768 1
371 . 1 1 41 41 ARG CD C 13 43.6 0.002 . 1 . . . . 41 ARG CD . 16768 1
372 . 1 1 41 41 ARG CG C 13 26.63 0.002 . 1 . . . . 41 ARG CG . 16768 1
373 . 1 1 41 41 ARG N N 15 118.7 0.002 . 1 . . . . 41 ARG N . 16768 1
374 . 1 1 42 42 CYS H H 1 7.649 0.002 . 1 . . . . 42 CYS H . 16768 1
375 . 1 1 42 42 CYS HA H 1 3.841 0.002 . 1 . . . . 42 CYS HA . 16768 1
376 . 1 1 42 42 CYS HB2 H 1 3.003 0.002 . 1 . . . . 42 CYS HB1 . 16768 1
377 . 1 1 42 42 CYS HB3 H 1 3.337 0.002 . 2 . . . . 42 CYS HB2 . 16768 1
378 . 1 1 42 42 CYS C C 13 174.9 0.002 . 1 . . . . 42 CYS C . 16768 1
379 . 1 1 42 42 CYS CA C 13 54.67 0.002 . 1 . . . . 42 CYS CA . 16768 1
380 . 1 1 42 42 CYS CB C 13 36.88 0.002 . 1 . . . . 42 CYS CB . 16768 1
381 . 1 1 42 42 CYS N N 15 116.1 0.002 . 1 . . . . 42 CYS N . 16768 1
382 . 1 1 43 43 GLN H H 1 9.618 0.002 . 1 . . . . 43 GLN H . 16768 1
383 . 1 1 43 43 GLN HA H 1 3.927 0.002 . 1 . . . . 43 GLN HA . 16768 1
384 . 1 1 43 43 GLN HB2 H 1 1.273 0.002 . 1 . . . . 43 GLN HB1 . 16768 1
385 . 1 1 43 43 GLN HB3 H 1 1.623 0.002 . 2 . . . . 43 GLN HB2 . 16768 1
386 . 1 1 43 43 GLN HG2 H 1 1.753 0.002 . 2 . . . . 43 GLN HG2 . 16768 1
387 . 1 1 43 43 GLN C C 13 175.7 0.002 . 1 . . . . 43 GLN C . 16768 1
388 . 1 1 43 43 GLN CA C 13 57.61 0.002 . 1 . . . . 43 GLN CA . 16768 1
389 . 1 1 43 43 GLN CB C 13 28.71 0.002 . 1 . . . . 43 GLN CB . 16768 1
390 . 1 1 43 43 GLN CG C 13 31.63 0.002 . 1 . . . . 43 GLN CG . 16768 1
391 . 1 1 43 43 GLN N N 15 121.0 0.002 . 1 . . . . 43 GLN N . 16768 1
392 . 1 1 44 44 TYR H H 1 8.586 0.002 . 1 . . . . 44 TYR H . 16768 1
393 . 1 1 44 44 TYR HA H 1 5.075 0.002 . 1 . . . . 44 TYR HA . 16768 1
394 . 1 1 44 44 TYR HB2 H 1 2.524 0.002 . 1 . . . . 44 TYR HB1 . 16768 1
395 . 1 1 44 44 TYR HB3 H 1 3.018 0.002 . 2 . . . . 44 TYR HB2 . 16768 1
396 . 1 1 44 44 TYR C C 13 175.1 0.002 . 1 . . . . 44 TYR C . 16768 1
397 . 1 1 44 44 TYR CA C 13 55.67 0.002 . 1 . . . . 44 TYR CA . 16768 1
398 . 1 1 44 44 TYR CB C 13 40.07 0.002 . 1 . . . . 44 TYR CB . 16768 1
399 . 1 1 44 44 TYR N N 15 125.6 0.002 . 1 . . . . 44 TYR N . 16768 1
400 . 1 1 45 45 ARG H H 1 8.61 0.002 . 1 . . . . 45 ARG H . 16768 1
401 . 1 1 45 45 ARG HA H 1 4.149 0.002 . 1 . . . . 45 ARG HA . 16768 1
402 . 1 1 45 45 ARG HB2 H 1 1.24 0.002 . 1 . . . . 45 ARG HB1 . 16768 1
403 . 1 1 45 45 ARG HB3 H 1 1.416 0.002 . 2 . . . . 45 ARG HB2 . 16768 1
404 . 1 1 45 45 ARG HD2 H 1 2.22 0.002 . 1 . . . . 45 ARG HD1 . 16768 1
405 . 1 1 45 45 ARG HD3 H 1 2.364 0.002 . 2 . . . . 45 ARG HD2 . 16768 1
406 . 1 1 45 45 ARG HG2 H 1 0.917 0.002 . 1 . . . . 45 ARG HG1 . 16768 1
407 . 1 1 45 45 ARG HG3 H 1 1.361 0.002 . 2 . . . . 45 ARG HG2 . 16768 1
408 . 1 1 45 45 ARG C C 13 176.1 0.002 . 1 . . . . 45 ARG C . 16768 1
409 . 1 1 45 45 ARG CA C 13 56.49 0.002 . 1 . . . . 45 ARG CA . 16768 1
410 . 1 1 45 45 ARG CB C 13 31.93 0.002 . 1 . . . . 45 ARG CB . 16768 1
411 . 1 1 45 45 ARG CD C 13 43.06 0.002 . 1 . . . . 45 ARG CD . 16768 1
412 . 1 1 45 45 ARG CG C 13 28.24 0.002 . 1 . . . . 45 ARG CG . 16768 1
413 . 1 1 45 45 ARG N N 15 125.0 0.002 . 1 . . . . 45 ARG N . 16768 1
414 . 1 1 46 46 ASP H H 1 8.173 0.002 . 1 . . . . 46 ASP H . 16768 1
415 . 1 1 46 46 ASP HA H 1 4.417 0.002 . 1 . . . . 46 ASP HA . 16768 1
416 . 1 1 46 46 ASP HB2 H 1 2.06 0.002 . 1 . . . . 46 ASP HB1 . 16768 1
417 . 1 1 46 46 ASP HB3 H 1 2.588 0.002 . 2 . . . . 46 ASP HB2 . 16768 1
418 . 1 1 46 46 ASP C C 13 176.0 0.002 . 1 . . . . 46 ASP C . 16768 1
419 . 1 1 46 46 ASP CA C 13 52.75 0.002 . 1 . . . . 46 ASP CA . 16768 1
420 . 1 1 46 46 ASP CB C 13 40.74 0.002 . 1 . . . . 46 ASP CB . 16768 1
421 . 1 1 46 46 ASP N N 15 126.5 0.002 . 1 . . . . 46 ASP N . 16768 1
422 . 1 1 47 47 LEU H H 1 8.102 0.002 . 1 . . . . 47 LEU H . 16768 1
423 . 1 1 47 47 LEU HA H 1 3.982 0.002 . 1 . . . . 47 LEU HA . 16768 1
424 . 1 1 47 47 LEU HB2 H 1 1.443 0.002 . 1 . . . . 47 LEU HB1 . 16768 1
425 . 1 1 47 47 LEU HB3 H 1 1.586 0.002 . 2 . . . . 47 LEU HB2 . 16768 1
426 . 1 1 47 47 LEU HD11 H 1 0.7825 0.002 . 2 . . . . 47 LEU HD1 . 16768 1
427 . 1 1 47 47 LEU HD12 H 1 0.7825 0.002 . 2 . . . . 47 LEU HD1 . 16768 1
428 . 1 1 47 47 LEU HD13 H 1 0.7825 0.002 . 2 . . . . 47 LEU HD1 . 16768 1
429 . 1 1 47 47 LEU HD21 H 1 0.6656 0.002 . 2 . . . . 47 LEU HD2 . 16768 1
430 . 1 1 47 47 LEU HD22 H 1 0.6656 0.002 . 2 . . . . 47 LEU HD2 . 16768 1
431 . 1 1 47 47 LEU HD23 H 1 0.6656 0.002 . 2 . . . . 47 LEU HD2 . 16768 1
432 . 1 1 47 47 LEU HG H 1 1.579 0.002 . 1 . . . . 47 LEU HG . 16768 1
433 . 1 1 47 47 LEU C C 13 178.4 0.002 . 1 . . . . 47 LEU C . 16768 1
434 . 1 1 47 47 LEU CA C 13 57.93 0.002 . 1 . . . . 47 LEU CA . 16768 1
435 . 1 1 47 47 LEU CB C 13 41.61 0.002 . 1 . . . . 47 LEU CB . 16768 1
436 . 1 1 47 47 LEU CD1 C 13 25.14 0.002 . 2 . . . . 47 LEU CD1 . 16768 1
437 . 1 1 47 47 LEU CD2 C 13 23.05 0.002 . 2 . . . . 47 LEU CD2 . 16768 1
438 . 1 1 47 47 LEU CG C 13 27.04 0.002 . 1 . . . . 47 LEU CG . 16768 1
439 . 1 1 47 47 LEU N N 15 130.0 0.002 . 1 . . . . 47 LEU N . 16768 1
440 . 1 1 48 48 LYS H H 1 8.038 0.002 . 1 . . . . 48 LYS H . 16768 1
441 . 1 1 48 48 LYS HA H 1 3.891 0.002 . 1 . . . . 48 LYS HA . 16768 1
442 . 1 1 48 48 LYS HB2 H 1 1.465 0.002 . 1 . . . . 48 LYS HB1 . 16768 1
443 . 1 1 48 48 LYS HB3 H 1 1.636 0.002 . 2 . . . . 48 LYS HB2 . 16768 1
444 . 1 1 48 48 LYS HD2 H 1 1.209 0.002 . 2 . . . . 48 LYS HD2 . 16768 1
445 . 1 1 48 48 LYS HE2 H 1 2.496 0.002 . 1 . . . . 48 LYS HE1 . 16768 1
446 . 1 1 48 48 LYS HE3 H 1 2.541 0.002 . 2 . . . . 48 LYS HE2 . 16768 1
447 . 1 1 48 48 LYS HG2 H 1 1.197 0.002 . 2 . . . . 48 LYS HG2 . 16768 1
448 . 1 1 48 48 LYS C C 13 177.8 0.002 . 1 . . . . 48 LYS C . 16768 1
449 . 1 1 48 48 LYS CA C 13 57.91 0.002 . 1 . . . . 48 LYS CA . 16768 1
450 . 1 1 48 48 LYS CB C 13 31.68 0.002 . 1 . . . . 48 LYS CB . 16768 1
451 . 1 1 48 48 LYS CD C 13 28.75 0.002 . 1 . . . . 48 LYS CD . 16768 1
452 . 1 1 48 48 LYS CG C 13 24.67 0.002 . 1 . . . . 48 LYS CG . 16768 1
453 . 1 1 48 48 LYS N N 15 121.9 0.002 . 1 . . . . 48 LYS N . 16768 1
454 . 1 1 49 49 TRP H H 1 7.393 0.002 . 1 . . . . 49 TRP H . 16768 1
455 . 1 1 49 49 TRP HA H 1 3.999 0.002 . 1 . . . . 49 TRP HA . 16768 1
456 . 1 1 49 49 TRP HB2 H 1 2.958 0.002 . 2 . . . . 49 TRP HB2 . 16768 1
457 . 1 1 49 49 TRP C C 13 177.6 0.002 . 1 . . . . 49 TRP C . 16768 1
458 . 1 1 49 49 TRP CA C 13 60.12 0.002 . 1 . . . . 49 TRP CA . 16768 1
459 . 1 1 49 49 TRP CB C 13 29.62 0.002 . 1 . . . . 49 TRP CB . 16768 1
460 . 1 1 49 49 TRP N N 15 123.5 0.002 . 1 . . . . 49 TRP N . 16768 1
461 . 1 1 50 50 TRP H H 1 7.359 0.002 . 1 . . . . 50 TRP H . 16768 1
462 . 1 1 50 50 TRP HA H 1 3.925 0.002 . 1 . . . . 50 TRP HA . 16768 1
463 . 1 1 50 50 TRP HB2 H 1 2.883 0.002 . 1 . . . . 50 TRP HB1 . 16768 1
464 . 1 1 50 50 TRP HB3 H 1 3.039 0.002 . 2 . . . . 50 TRP HB2 . 16768 1
465 . 1 1 50 50 TRP C C 13 176.8 0.002 . 1 . . . . 50 TRP C . 16768 1
466 . 1 1 50 50 TRP CA C 13 59.12 0.002 . 1 . . . . 50 TRP CA . 16768 1
467 . 1 1 50 50 TRP CB C 13 29.32 0.002 . 1 . . . . 50 TRP CB . 16768 1
468 . 1 1 50 50 TRP N N 15 121.4 0.002 . 1 . . . . 50 TRP N . 16768 1
469 . 1 1 51 51 GLU H H 1 7.576 0.002 . 1 . . . . 51 GLU H . 16768 1
470 . 1 1 51 51 GLU HA H 1 4.017 0.002 . 1 . . . . 51 GLU HA . 16768 1
471 . 1 1 51 51 GLU HB2 H 1 1.846 0.002 . 2 . . . . 51 GLU HB2 . 16768 1
472 . 1 1 51 51 GLU HG2 H 1 2.02 0.002 . 2 . . . . 51 GLU HG2 . 16768 1
473 . 1 1 51 51 GLU C C 13 176.3 0.002 . 1 . . . . 51 GLU C . 16768 1
474 . 1 1 51 51 GLU CA C 13 57.75 0.002 . 1 . . . . 51 GLU CA . 16768 1
475 . 1 1 51 51 GLU CB C 13 30.26 0.002 . 1 . . . . 51 GLU CB . 16768 1
476 . 1 1 51 51 GLU CG C 13 36.46 0.002 . 1 . . . . 51 GLU CG . 16768 1
477 . 1 1 51 51 GLU N N 15 123.2 0.002 . 1 . . . . 51 GLU N . 16768 1
478 . 1 1 52 52 LEU H H 1 7.391 0.002 . 1 . . . . 52 LEU H . 16768 1
479 . 1 1 52 52 LEU HA H 1 4.147 0.002 . 1 . . . . 52 LEU HA . 16768 1
480 . 1 1 52 52 LEU HB2 H 1 1.403 0.002 . 2 . . . . 52 LEU HB2 . 16768 1
481 . 1 1 52 52 LEU HD11 H 1 0.6991 0.002 . 2 . . . . 52 LEU HD1 . 16768 1
482 . 1 1 52 52 LEU HD12 H 1 0.6991 0.002 . 2 . . . . 52 LEU HD1 . 16768 1
483 . 1 1 52 52 LEU HD13 H 1 0.6991 0.002 . 2 . . . . 52 LEU HD1 . 16768 1
484 . 1 1 52 52 LEU C C 13 176.1 0.002 . 1 . . . . 52 LEU C . 16768 1
485 . 1 1 52 52 LEU CA C 13 55.07 0.002 . 1 . . . . 52 LEU CA . 16768 1
486 . 1 1 52 52 LEU CB C 13 42.09 0.002 . 1 . . . . 52 LEU CB . 16768 1
487 . 1 1 52 52 LEU CD1 C 13 25.32 0.002 . 2 . . . . 52 LEU CD1 . 16768 1
488 . 1 1 52 52 LEU CD2 C 13 23.2 0.002 . 2 . . . . 52 LEU CD2 . 16768 1
489 . 1 1 52 52 LEU CG C 13 26.74 0.002 . 1 . . . . 52 LEU CG . 16768 1
490 . 1 1 52 52 LEU N N 15 124.2 0.002 . 1 . . . . 52 LEU N . 16768 1
491 . 1 1 53 53 ARG H H 1 7.332 0.002 . 1 . . . . 53 ARG H . 16768 1
492 . 1 1 53 53 ARG CA C 13 57.57 0.002 . 1 . . . . 53 ARG CA . 16768 1
493 . 1 1 53 53 ARG CB C 13 31.93 0.002 . 1 . . . . 53 ARG CB . 16768 1
494 . 1 1 53 53 ARG N N 15 130.0 0.002 . 1 . . . . 53 ARG N . 16768 1
stop_
save_