data_6286
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6286
_Entry.Title
;
1H and 15N assignment of SMRT DAD
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2004-08-10
_Entry.Accession_date 2004-08-11
_Entry.Last_release_date 2005-06-02
_Entry.Original_release_date 2005-06-02
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Anna Codina . . . 6286
2 John Schwabe . W.R. . 6286
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 6286
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 73 6286
'1H chemical shifts' 403 6286
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 . . 2005-06-02 2004-08-10 original author . 6286
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1XC5 'BMRB Entry Tracking System' 6286
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6286
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 15837933
_Citation.Full_citation .
_Citation.Title
;
From The Cover: Structural insights into the interaction and activation of
histone deacetylase 3 by nuclear receptor corepressors.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.'
_Citation.Journal_name_full .
_Citation.Journal_volume 102
_Citation.Journal_issue 17
_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 6009
_Citation.Page_last 6014
_Citation.Year 2005
_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 Anna Codina . . . 6286 1
2 James Love . D. . 6286 1
3 Y. Li . . . 6286 1
4 M. Lazar . A. . 6286 1
5 David Neuhaus . . . 6286 1
6 John Schwabe . W.R. . 6286 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_SMRT_DAD
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_SMRT_DAD
_Assembly.Entry_ID 6286
_Assembly.ID 1
_Assembly.Name 'SMRT deacetylase activation domain'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 6286 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'SMRT DAD' 1 $SMRT_DAD . . . native . . . . . 6286 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'SMRT DAD' abbreviation 6286 1
'SMRT deacetylase activation domain' system 6286 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
;
The binding of SMRT to the deacetylase domain (HDAC3) promotes modification of
chromatin structure. This process is directly related to repression of
transcription.
;
6286
1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_SMRT_DAD
_Entity.Sf_category entity
_Entity.Sf_framecode SMRT_DAD
_Entity.Entry_ID 6286
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'SMRT deacetylase activation domain'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
NGLMADPMKVYKDRQVMNMW
SEQEKETFREKFMQHPKNFG
LIASFLERKTVAECVLYYYL
TKKNENYK
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 68
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 8291.9
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-01-28
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 1XC5 . "Solution Structure Of The Smrt Deacetylase Activation Domain" . . . . . 100.00 71 100.00 100.00 1.49e-42 . . . . 6286 1
2 no PDB 4A69 . "Structure Of Hdac3 Bound To Corepressor And Inositol Tetraphosphate" . . . . . 100.00 94 100.00 100.00 2.01e-42 . . . . 6286 1
3 no GB AAB91446 . "CTG26 [Homo sapiens]" . . . . . 77.94 186 98.11 98.11 3.21e-30 . . . . 6286 1
4 no REF XP_001102940 . "PREDICTED: nuclear receptor corepressor 2 isoform 4 [Macaca mulatta]" . . . . . 100.00 2782 100.00 100.00 1.85e-40 . . . . 6286 1
5 no REF XP_004310483 . "PREDICTED: nuclear receptor corepressor 2-like [Tursiops truncatus]" . . . . . 100.00 630 97.06 98.53 2.65e-37 . . . . 6286 1
6 no REF XP_006751297 . "PREDICTED: nuclear receptor corepressor 2-like, partial [Leptonychotes weddellii]" . . . . . 100.00 227 98.53 98.53 5.42e-42 . . . . 6286 1
7 no REF XP_006938465 . "PREDICTED: nuclear receptor corepressor 2 [Felis catus]" . . . . . 100.00 2684 98.53 98.53 1.23e-39 . . . . 6286 1
8 no REF XP_009180278 . "PREDICTED: nuclear receptor corepressor 2-like isoform X1 [Papio anubis]" . . . . . 100.00 736 100.00 100.00 3.40e-40 . . . . 6286 1
9 no TPG DAA20733 . "TPA: nuclear receptor co-repressor 2-like [Bos taurus]" . . . . . 100.00 2766 98.53 98.53 1.25e-39 . . . . 6286 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'SMRT DAD' abbreviation 6286 1
'SMRT deacetylase activation domain' common 6286 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
1 413 ASN . 6286 1
2 414 GLY . 6286 1
3 415 LEU . 6286 1
4 416 MET . 6286 1
5 417 ALA . 6286 1
6 418 ASP . 6286 1
7 419 PRO . 6286 1
8 420 MET . 6286 1
9 421 LYS . 6286 1
10 422 VAL . 6286 1
11 423 TYR . 6286 1
12 424 LYS . 6286 1
13 425 ASP . 6286 1
14 426 ARG . 6286 1
15 427 GLN . 6286 1
16 428 VAL . 6286 1
17 429 MET . 6286 1
18 430 ASN . 6286 1
19 431 MET . 6286 1
20 432 TRP . 6286 1
21 433 SER . 6286 1
22 434 GLU . 6286 1
23 435 GLN . 6286 1
24 436 GLU . 6286 1
25 437 LYS . 6286 1
26 438 GLU . 6286 1
27 439 THR . 6286 1
28 440 PHE . 6286 1
29 441 ARG . 6286 1
30 442 GLU . 6286 1
31 443 LYS . 6286 1
32 444 PHE . 6286 1
33 445 MET . 6286 1
34 446 GLN . 6286 1
35 447 HIS . 6286 1
36 448 PRO . 6286 1
37 449 LYS . 6286 1
38 450 ASN . 6286 1
39 451 PHE . 6286 1
40 452 GLY . 6286 1
41 453 LEU . 6286 1
42 454 ILE . 6286 1
43 455 ALA . 6286 1
44 456 SER . 6286 1
45 457 PHE . 6286 1
46 458 LEU . 6286 1
47 459 GLU . 6286 1
48 460 ARG . 6286 1
49 461 LYS . 6286 1
50 462 THR . 6286 1
51 463 VAL . 6286 1
52 464 ALA . 6286 1
53 465 GLU . 6286 1
54 466 CYS . 6286 1
55 467 VAL . 6286 1
56 468 LEU . 6286 1
57 469 TYR . 6286 1
58 470 TYR . 6286 1
59 471 TYR . 6286 1
60 472 LEU . 6286 1
61 473 THR . 6286 1
62 474 LYS . 6286 1
63 475 LYS . 6286 1
64 476 ASN . 6286 1
65 477 GLU . 6286 1
66 478 ASN . 6286 1
67 479 TYR . 6286 1
68 480 LYS . 6286 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 6286 1
. GLY 2 2 6286 1
. LEU 3 3 6286 1
. MET 4 4 6286 1
. ALA 5 5 6286 1
. ASP 6 6 6286 1
. PRO 7 7 6286 1
. MET 8 8 6286 1
. LYS 9 9 6286 1
. VAL 10 10 6286 1
. TYR 11 11 6286 1
. LYS 12 12 6286 1
. ASP 13 13 6286 1
. ARG 14 14 6286 1
. GLN 15 15 6286 1
. VAL 16 16 6286 1
. MET 17 17 6286 1
. ASN 18 18 6286 1
. MET 19 19 6286 1
. TRP 20 20 6286 1
. SER 21 21 6286 1
. GLU 22 22 6286 1
. GLN 23 23 6286 1
. GLU 24 24 6286 1
. LYS 25 25 6286 1
. GLU 26 26 6286 1
. THR 27 27 6286 1
. PHE 28 28 6286 1
. ARG 29 29 6286 1
. GLU 30 30 6286 1
. LYS 31 31 6286 1
. PHE 32 32 6286 1
. MET 33 33 6286 1
. GLN 34 34 6286 1
. HIS 35 35 6286 1
. PRO 36 36 6286 1
. LYS 37 37 6286 1
. ASN 38 38 6286 1
. PHE 39 39 6286 1
. GLY 40 40 6286 1
. LEU 41 41 6286 1
. ILE 42 42 6286 1
. ALA 43 43 6286 1
. SER 44 44 6286 1
. PHE 45 45 6286 1
. LEU 46 46 6286 1
. GLU 47 47 6286 1
. ARG 48 48 6286 1
. LYS 49 49 6286 1
. THR 50 50 6286 1
. VAL 51 51 6286 1
. ALA 52 52 6286 1
. GLU 53 53 6286 1
. CYS 54 54 6286 1
. VAL 55 55 6286 1
. LEU 56 56 6286 1
. TYR 57 57 6286 1
. TYR 58 58 6286 1
. TYR 59 59 6286 1
. LEU 60 60 6286 1
. THR 61 61 6286 1
. LYS 62 62 6286 1
. LYS 63 63 6286 1
. ASN 64 64 6286 1
. GLU 65 65 6286 1
. ASN 66 66 6286 1
. TYR 67 67 6286 1
. LYS 68 68 6286 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 6286
_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 $SMRT_DAD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6286 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 6286
_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 $SMRT_DAD . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6286 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6286
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'SMRT deacetylase activation domain' . . . 1 $SMRT_DAD . . . 1 2 mM . . . . 6286 1
2 NaCl . . . . . . . 50 . . mM . . . . 6286 1
3 'sodium phosphate' . . . . . . . 50 . . mM . . . . 6286 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 6286
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'SMRT deacetylase activation domain' [U-15N] . . 1 $SMRT_DAD . . . 1 2 mM . . . . 6286 2
2 NaCl . . . . . . . 50 . . mM . . . . 6286 2
3 'sodium phosphate' . . . . . . . 50 . . mM . . . . 6286 2
stop_
save_
#######################
# Sample conditions #
#######################
save_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode cond_1
_Sample_condition_list.Entry_ID 6286
_Sample_condition_list.ID 1
_Sample_condition_list.Details 'the samples were degased and the tube flushed with argon'
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' 0.350 . M 6286 1
pH 6.8 0.1 pH 6286 1
temperature 290 1 K 6286 1
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 6286
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 6286
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_3
_NMR_spectrometer.Entry_ID 6286
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DRX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 6286
_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 Avance . 800 . . . 6286 1
2 NMR_spectrometer_2 Bruker DMX . 600 . . . 6286 1
3 NMR_spectrometer_3 Bruker DRX . 500 . . . 6286 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 6286
_Experiment_list.ID 1
_Experiment_list.Details
;
Spectrometers were equipped with 5 mm triple-resonance (1H/15N/13C) single-axis
gradient probes, and a cryoprobe for the DRX 500
;
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 '(1H, 1H) DQF-COSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1
2 '(1H, 1H) DQ-correlation' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1
3 '(1H, 1H) NOESY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1
4 '(1H, 1H) TOCSY' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1
5 '2D 15N-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1
6 '3D 15N-NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1
7 '3D 15N-TOCSY-HSQC' . . . . . . . . . . . . . . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 6286 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 6286
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TSP methyl . . . . ppm 0.00 external direct 1.0 external spherical parallel . . . . . . 6286 1
N 15 TSP . . . . . ppm . . indirect 0.10132914 . . . . . . . . . 6286 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_shift_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_1
_Assigned_chem_shift_list.Entry_ID 6286
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 6286 1
. . 2 $sample_2 . 6286 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 N N 15 119.61 0.1 . 1 . . . . . . . . 6286 1
2 . 1 1 1 1 ASN H H 1 8.5 0.02 . 1 . . . . . . . . 6286 1
3 . 1 1 1 1 ASN HA H 1 4.7 0.02 . 1 . . . . . . . . 6286 1
4 . 1 1 1 1 ASN HB2 H 1 2.87 0.02 . 2 . . . . . . . . 6286 1
5 . 1 1 1 1 ASN HB3 H 1 2.81 0.02 . 2 . . . . . . . . 6286 1
6 . 1 1 1 1 ASN ND2 N 15 113 0.1 . 1 . . . . . . . . 6286 1
7 . 1 1 1 1 ASN HD21 H 1 7.71 0.02 . 1 . . . . . . . . 6286 1
8 . 1 1 1 1 ASN HD22 H 1 7.02 0.02 . 1 . . . . . . . . 6286 1
9 . 1 1 2 2 GLY N N 15 109.21 0.1 . 1 . . . . . . . . 6286 1
10 . 1 1 2 2 GLY H H 1 8.461 0.02 . 1 . . . . . . . . 6286 1
11 . 1 1 2 2 GLY HA2 H 1 3.939 0.02 . 2 . . . . . . . . 6286 1
12 . 1 1 3 3 LEU N N 15 121.41 0.1 . 1 . . . . . . . . 6286 1
13 . 1 1 3 3 LEU H H 1 8.113 0.02 . 1 . . . . . . . . 6286 1
14 . 1 1 3 3 LEU HA H 1 4.363 0.02 . 1 . . . . . . . . 6286 1
15 . 1 1 3 3 LEU HB2 H 1 1.676 0.02 . 2 . . . . . . . . 6286 1
16 . 1 1 3 3 LEU HG H 1 1.605 0.02 . 1 . . . . . . . . 6286 1
17 . 1 1 3 3 LEU HD11 H 1 0.9523 0.02 . 2 . . . . . . . . 6286 1
18 . 1 1 3 3 LEU HD12 H 1 0.9523 0.02 . 2 . . . . . . . . 6286 1
19 . 1 1 3 3 LEU HD13 H 1 0.9523 0.02 . 2 . . . . . . . . 6286 1
20 . 1 1 3 3 LEU HD21 H 1 0.8717 0.02 . 2 . . . . . . . . 6286 1
21 . 1 1 3 3 LEU HD22 H 1 0.8717 0.02 . 2 . . . . . . . . 6286 1
22 . 1 1 3 3 LEU HD23 H 1 0.8717 0.02 . 2 . . . . . . . . 6286 1
23 . 1 1 4 4 MET N N 15 120.61 0.1 . 1 . . . . . . . . 6286 1
24 . 1 1 4 4 MET H H 1 8.361 0.02 . 1 . . . . . . . . 6286 1
25 . 1 1 4 4 MET HA H 1 4.471 0.02 . 1 . . . . . . . . 6286 1
26 . 1 1 4 4 MET HB2 H 1 2.11 0.02 . 2 . . . . . . . . 6286 1
27 . 1 1 4 4 MET HB3 H 1 2.022 0.02 . 2 . . . . . . . . 6286 1
28 . 1 1 4 4 MET HG2 H 1 2.612 0.02 . 2 . . . . . . . . 6286 1
29 . 1 1 4 4 MET HG3 H 1 2.54 0.02 . 2 . . . . . . . . 6286 1
30 . 1 1 5 5 ALA N N 15 125.01 0.1 . 1 . . . . . . . . 6286 1
31 . 1 1 5 5 ALA H H 1 8.247 0.02 . 1 . . . . . . . . 6286 1
32 . 1 1 5 5 ALA HA H 1 4.293 0.02 . 1 . . . . . . . . 6286 1
33 . 1 1 5 5 ALA HB1 H 1 1.358 0.02 . 1 . . . . . . . . 6286 1
34 . 1 1 5 5 ALA HB2 H 1 1.358 0.02 . 1 . . . . . . . . 6286 1
35 . 1 1 5 5 ALA HB3 H 1 1.358 0.02 . 1 . . . . . . . . 6286 1
36 . 1 1 6 6 ASP N N 15 121.01 0.1 . 1 . . . . . . . . 6286 1
37 . 1 1 6 6 ASP H H 1 8.397 0.02 . 1 . . . . . . . . 6286 1
38 . 1 1 6 6 ASP HA H 1 4.892 0.02 . 1 . . . . . . . . 6286 1
39 . 1 1 6 6 ASP HB2 H 1 2.825 0.02 . 2 . . . . . . . . 6286 1
40 . 1 1 6 6 ASP HB3 H 1 2.621 0.02 . 2 . . . . . . . . 6286 1
41 . 1 1 7 7 PRO HA H 1 4.419 0.02 . 1 . . . . . . . . 6286 1
42 . 1 1 8 8 MET N N 15 117.11 0.1 . 1 . . . . . . . . 6286 1
43 . 1 1 8 8 MET H H 1 8.469 0.02 . 1 . . . . . . . . 6286 1
44 . 1 1 8 8 MET HA H 1 4.523 0.02 . 1 . . . . . . . . 6286 1
45 . 1 1 8 8 MET HB2 H 1 2.156 0.02 . 2 . . . . . . . . 6286 1
46 . 1 1 8 8 MET HG2 H 1 2.705 0.02 . 2 . . . . . . . . 6286 1
47 . 1 1 8 8 MET HG3 H 1 2.537 0.02 . 2 . . . . . . . . 6286 1
48 . 1 1 9 9 LYS N N 15 121.51 0.1 . 1 . . . . . . . . 6286 1
49 . 1 1 9 9 LYS H H 1 7.859 0.02 . 1 . . . . . . . . 6286 1
50 . 1 1 9 9 LYS HA H 1 4.171 0.02 . 1 . . . . . . . . 6286 1
51 . 1 1 9 9 LYS HB2 H 1 1.852 0.02 . 2 . . . . . . . . 6286 1
52 . 1 1 9 9 LYS HG2 H 1 1.514 0.02 . 2 . . . . . . . . 6286 1
53 . 1 1 9 9 LYS HG3 H 1 1.344 0.02 . 2 . . . . . . . . 6286 1
54 . 1 1 9 9 LYS HD2 H 1 1.694 0.02 . 2 . . . . . . . . 6286 1
55 . 1 1 9 9 LYS HE2 H 1 3.03 0.02 . 2 . . . . . . . . 6286 1
56 . 1 1 10 10 VAL N N 15 119.01 0.1 . 1 . . . . . . . . 6286 1
57 . 1 1 10 10 VAL H H 1 7.902 0.02 . 1 . . . . . . . . 6286 1
58 . 1 1 10 10 VAL HA H 1 3.974 0.02 . 1 . . . . . . . . 6286 1
59 . 1 1 10 10 VAL HB H 1 1.997 0.02 . 1 . . . . . . . . 6286 1
60 . 1 1 10 10 VAL HG11 H 1 0.9024 0.02 . 2 . . . . . . . . 6286 1
61 . 1 1 10 10 VAL HG12 H 1 0.9024 0.02 . 2 . . . . . . . . 6286 1
62 . 1 1 10 10 VAL HG13 H 1 0.9024 0.02 . 2 . . . . . . . . 6286 1
63 . 1 1 10 10 VAL HG21 H 1 0.8382 0.02 . 2 . . . . . . . . 6286 1
64 . 1 1 10 10 VAL HG22 H 1 0.8382 0.02 . 2 . . . . . . . . 6286 1
65 . 1 1 10 10 VAL HG23 H 1 0.8382 0.02 . 2 . . . . . . . . 6286 1
66 . 1 1 11 11 TYR N N 15 122.41 0.1 . 1 . . . . . . . . 6286 1
67 . 1 1 11 11 TYR H H 1 8.13 0.02 . 1 . . . . . . . . 6286 1
68 . 1 1 11 11 TYR HA H 1 4.466 0.02 . 1 . . . . . . . . 6286 1
69 . 1 1 11 11 TYR HB2 H 1 3.116 0.02 . 2 . . . . . . . . 6286 1
70 . 1 1 11 11 TYR HB3 H 1 3.007 0.02 . 2 . . . . . . . . 6286 1
71 . 1 1 11 11 TYR HD2 H 1 7.13 0.02 . 1 . . . . . . . . 6286 1
72 . 1 1 11 11 TYR HE2 H 1 6.825 0.02 . 1 . . . . . . . . 6286 1
73 . 1 1 12 12 LYS N N 15 121.91 0.1 . 1 . . . . . . . . 6286 1
74 . 1 1 12 12 LYS H H 1 8.256 0.02 . 1 . . . . . . . . 6286 1
75 . 1 1 12 12 LYS HA H 1 4.168 0.02 . 1 . . . . . . . . 6286 1
76 . 1 1 12 12 LYS HB2 H 1 1.896 0.02 . 2 . . . . . . . . 6286 1
77 . 1 1 12 12 LYS HB3 H 1 1.84 0.02 . 2 . . . . . . . . 6286 1
78 . 1 1 12 12 LYS HG2 H 1 1.442 0.02 . 2 . . . . . . . . 6286 1
79 . 1 1 13 13 ASP N N 15 120.51 0.1 . 1 . . . . . . . . 6286 1
80 . 1 1 13 13 ASP H H 1 8.41 0.02 . 1 . . . . . . . . 6286 1
81 . 1 1 13 13 ASP HA H 1 4.475 0.02 . 1 . . . . . . . . 6286 1
82 . 1 1 13 13 ASP HB2 H 1 2.716 0.02 . 2 . . . . . . . . 6286 1
83 . 1 1 14 14 ARG N N 15 119.91 0.1 . 1 . . . . . . . . 6286 1
84 . 1 1 14 14 ARG H H 1 8.181 0.02 . 1 . . . . . . . . 6286 1
85 . 1 1 14 14 ARG HA H 1 4.182 0.02 . 1 . . . . . . . . 6286 1
86 . 1 1 14 14 ARG HD2 H 1 3.187 0.02 . 2 . . . . . . . . 6286 1
87 . 1 1 14 14 ARG HB2 H 1 1.913 0.02 . 2 . . . . . . . . 6286 1
88 . 1 1 14 14 ARG HB3 H 1 1.859 0.02 . 2 . . . . . . . . 6286 1
89 . 1 1 14 14 ARG HG2 H 1 1.714 0.02 . 2 . . . . . . . . 6286 1
90 . 1 1 14 14 ARG HG3 H 1 1.661 0.02 . 2 . . . . . . . . 6286 1
91 . 1 1 15 15 GLN N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1
92 . 1 1 15 15 GLN H H 1 8.182 0.02 . 1 . . . . . . . . 6286 1
93 . 1 1 15 15 GLN HA H 1 4.214 0.02 . 1 . . . . . . . . 6286 1
94 . 1 1 15 15 GLN HB2 H 1 2.154 0.02 . 2 . . . . . . . . 6286 1
95 . 1 1 15 15 GLN HG2 H 1 2.369 0.02 . 2 . . . . . . . . 6286 1
96 . 1 1 15 15 GLN NE2 N 15 112.6 0.1 . 1 . . . . . . . . 6286 1
97 . 1 1 15 15 GLN HE21 H 1 7.513 0.02 . 1 . . . . . . . . 6286 1
98 . 1 1 15 15 GLN HE22 H 1 6.932 0.02 . 1 . . . . . . . . 6286 1
99 . 1 1 16 16 VAL N N 15 119.71 0.1 . 1 . . . . . . . . 6286 1
100 . 1 1 16 16 VAL H H 1 7.945 0.02 . 1 . . . . . . . . 6286 1
101 . 1 1 16 16 VAL HA H 1 3.99 0.02 . 1 . . . . . . . . 6286 1
102 . 1 1 16 16 VAL HB H 1 2.175 0.02 . 1 . . . . . . . . 6286 1
103 . 1 1 16 16 VAL HG11 H 1 1.07 0.02 . 2 . . . . . . . . 6286 1
104 . 1 1 16 16 VAL HG12 H 1 1.07 0.02 . 2 . . . . . . . . 6286 1
105 . 1 1 16 16 VAL HG13 H 1 1.07 0.02 . 2 . . . . . . . . 6286 1
106 . 1 1 16 16 VAL HG21 H 1 1.033 0.02 . 2 . . . . . . . . 6286 1
107 . 1 1 16 16 VAL HG22 H 1 1.033 0.02 . 2 . . . . . . . . 6286 1
108 . 1 1 16 16 VAL HG23 H 1 1.033 0.02 . 2 . . . . . . . . 6286 1
109 . 1 1 17 17 MET N N 15 119.91 0.1 . 1 . . . . . . . . 6286 1
110 . 1 1 17 17 MET H H 1 8.317 0.02 . 1 . . . . . . . . 6286 1
111 . 1 1 17 17 MET HA H 1 4.495 0.02 . 1 . . . . . . . . 6286 1
112 . 1 1 17 17 MET HB2 H 1 2.154 0.02 . 2 . . . . . . . . 6286 1
113 . 1 1 17 17 MET HG2 H 1 2.686 0.02 . 2 . . . . . . . . 6286 1
114 . 1 1 17 17 MET HE1 H 1 2.561 0.02 . 1 . . . . . . . . 6286 1
115 . 1 1 17 17 MET HE2 H 1 2.561 0.02 . 1 . . . . . . . . 6286 1
116 . 1 1 17 17 MET HE3 H 1 2.561 0.02 . 1 . . . . . . . . 6286 1
117 . 1 1 18 18 ASN N N 15 117.61 0.1 . 1 . . . . . . . . 6286 1
118 . 1 1 18 18 ASN H H 1 8.445 0.02 . 1 . . . . . . . . 6286 1
119 . 1 1 18 18 ASN HA H 1 4.711 0.02 . 1 . . . . . . . . 6286 1
120 . 1 1 18 18 ASN HB2 H 1 2.965 0.02 . 2 . . . . . . . . 6286 1
121 . 1 1 18 18 ASN HB3 H 1 2.902 0.02 . 2 . . . . . . . . 6286 1
122 . 1 1 18 18 ASN ND2 N 15 112.2 0.1 . 1 . . . . . . . . 6286 1
123 . 1 1 18 18 ASN HD21 H 1 6.999 0.02 . 1 . . . . . . . . 6286 1
124 . 1 1 18 18 ASN HD22 H 1 7.853 0.02 . 1 . . . . . . . . 6286 1
125 . 1 1 19 19 MET N N 15 118.31 0.1 . 1 . . . . . . . . 6286 1
126 . 1 1 19 19 MET H H 1 8.162 0.02 . 1 . . . . . . . . 6286 1
127 . 1 1 19 19 MET HA H 1 4.51 0.02 . 1 . . . . . . . . 6286 1
128 . 1 1 19 19 MET HB2 H 1 2.239 0.02 . 2 . . . . . . . . 6286 1
129 . 1 1 19 19 MET HB3 H 1 2.173 0.02 . 2 . . . . . . . . 6286 1
130 . 1 1 19 19 MET HG2 H 1 2.816 0.02 . 2 . . . . . . . . 6286 1
131 . 1 1 19 19 MET HG3 H 1 2.629 0.02 . 2 . . . . . . . . 6286 1
132 . 1 1 20 20 TRP N N 15 123.41 0.1 . 1 . . . . . . . . 6286 1
133 . 1 1 20 20 TRP H H 1 8.207 0.02 . 1 . . . . . . . . 6286 1
134 . 1 1 20 20 TRP HA H 1 4.433 0.02 . 1 . . . . . . . . 6286 1
135 . 1 1 20 20 TRP HB2 H 1 3.096 0.02 . 2 . . . . . . . . 6286 1
136 . 1 1 20 20 TRP HB3 H 1 2.904 0.02 . 2 . . . . . . . . 6286 1
137 . 1 1 20 20 TRP HD1 H 1 7.455 0.02 . 1 . . . . . . . . 6286 1
138 . 1 1 20 20 TRP HE1 H 1 10.65 0.02 . 1 . . . . . . . . 6286 1
139 . 1 1 20 20 TRP HH2 H 1 7.192 0.02 . 1 . . . . . . . . 6286 1
140 . 1 1 20 20 TRP HZ2 H 1 6.964 0.02 . 1 . . . . . . . . 6286 1
141 . 1 1 21 21 SER N N 15 123.11 0.1 . 1 . . . . . . . . 6286 1
142 . 1 1 21 21 SER H H 1 9.997 0.02 . 1 . . . . . . . . 6286 1
143 . 1 1 21 21 SER HA H 1 4.702 0.02 . 1 . . . . . . . . 6286 1
144 . 1 1 21 21 SER HB2 H 1 4.499 0.02 . 2 . . . . . . . . 6286 1
145 . 1 1 21 21 SER HB3 H 1 4.049 0.02 . 2 . . . . . . . . 6286 1
146 . 1 1 22 22 GLU N N 15 120.71 0.1 . 1 . . . . . . . . 6286 1
147 . 1 1 22 22 GLU H H 1 9.248 0.02 . 1 . . . . . . . . 6286 1
148 . 1 1 22 22 GLU HA H 1 4.095 0.02 . 1 . . . . . . . . 6286 1
149 . 1 1 22 22 GLU HB2 H 1 2.208 0.02 . 2 . . . . . . . . 6286 1
150 . 1 1 22 22 GLU HB3 H 1 2.126 0.02 . 2 . . . . . . . . 6286 1
151 . 1 1 22 22 GLU HG2 H 1 2.529 0.02 . 2 . . . . . . . . 6286 1
152 . 1 1 22 22 GLU HG3 H 1 2.481 0.02 . 2 . . . . . . . . 6286 1
153 . 1 1 23 23 GLN N N 15 118.51 0.1 . 1 . . . . . . . . 6286 1
154 . 1 1 23 23 GLN H H 1 8.627 0.02 . 1 . . . . . . . . 6286 1
155 . 1 1 23 23 GLN HA H 1 4.231 0.02 . 1 . . . . . . . . 6286 1
156 . 1 1 23 23 GLN HB2 H 1 2.203 0.02 . 2 . . . . . . . . 6286 1
157 . 1 1 23 23 GLN HB3 H 1 2.095 0.02 . 2 . . . . . . . . 6286 1
158 . 1 1 23 23 GLN HG2 H 1 2.519 0.02 . 2 . . . . . . . . 6286 1
159 . 1 1 23 23 GLN NE2 N 15 113 0.1 . 1 . . . . . . . . 6286 1
160 . 1 1 23 23 GLN HE21 H 1 7.648 0.02 . 1 . . . . . . . . 6286 1
161 . 1 1 23 23 GLN HE22 H 1 7.054 0.02 . 1 . . . . . . . . 6286 1
162 . 1 1 24 24 GLU N N 15 120.71 0.1 . 1 . . . . . . . . 6286 1
163 . 1 1 24 24 GLU H H 1 8.009 0.02 . 1 . . . . . . . . 6286 1
164 . 1 1 24 24 GLU HA H 1 3.981 0.02 . 1 . . . . . . . . 6286 1
165 . 1 1 24 24 GLU HG2 H 1 2.537 0.02 . 2 . . . . . . . . 6286 1
166 . 1 1 24 24 GLU HG3 H 1 2.431 0.02 . 2 . . . . . . . . 6286 1
167 . 1 1 25 25 LYS N N 15 118.41 0.1 . 1 . . . . . . . . 6286 1
168 . 1 1 25 25 LYS H H 1 8.626 0.02 . 1 . . . . . . . . 6286 1
169 . 1 1 25 25 LYS HA H 1 3.952 0.02 . 1 . . . . . . . . 6286 1
170 . 1 1 25 25 LYS HB2 H 1 2.008 0.02 . 2 . . . . . . . . 6286 1
171 . 1 1 25 25 LYS HB3 H 1 1.958 0.02 . 2 . . . . . . . . 6286 1
172 . 1 1 25 25 LYS HG2 H 1 1.476 0.02 . 2 . . . . . . . . 6286 1
173 . 1 1 25 25 LYS HD2 H 1 1.829 0.02 . 2 . . . . . . . . 6286 1
174 . 1 1 25 25 LYS HD3 H 1 1.736 0.02 . 2 . . . . . . . . 6286 1
175 . 1 1 26 26 GLU N N 15 120.91 0.1 . 1 . . . . . . . . 6286 1
176 . 1 1 26 26 GLU H H 1 8.22 0.02 . 1 . . . . . . . . 6286 1
177 . 1 1 26 26 GLU HA H 1 4.338 0.02 . 1 . . . . . . . . 6286 1
178 . 1 1 26 26 GLU HB2 H 1 2.285 0.02 . 2 . . . . . . . . 6286 1
179 . 1 1 26 26 GLU HB3 H 1 2.224 0.02 . 2 . . . . . . . . 6286 1
180 . 1 1 26 26 GLU HG2 H 1 2.445 0.02 . 2 . . . . . . . . 6286 1
181 . 1 1 27 27 THR N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1
182 . 1 1 27 27 THR H H 1 8.625 0.02 . 1 . . . . . . . . 6286 1
183 . 1 1 27 27 THR HA H 1 4.102 0.02 . 1 . . . . . . . . 6286 1
184 . 1 1 27 27 THR HB H 1 4.41 0.02 . 1 . . . . . . . . 6286 1
185 . 1 1 27 27 THR HG21 H 1 1.243 0.02 . 1 . . . . . . . . 6286 1
186 . 1 1 27 27 THR HG22 H 1 1.243 0.02 . 1 . . . . . . . . 6286 1
187 . 1 1 27 27 THR HG23 H 1 1.243 0.02 . 1 . . . . . . . . 6286 1
188 . 1 1 28 28 PHE N N 15 121.01 0.1 . 1 . . . . . . . . 6286 1
189 . 1 1 28 28 PHE H H 1 9.079 0.02 . 1 . . . . . . . . 6286 1
190 . 1 1 28 28 PHE HA H 1 3.867 0.02 . 1 . . . . . . . . 6286 1
191 . 1 1 28 28 PHE HB2 H 1 3.476 0.02 . 2 . . . . . . . . 6286 1
192 . 1 1 28 28 PHE HB3 H 1 3.321 0.02 . 2 . . . . . . . . 6286 1
193 . 1 1 28 28 PHE HD2 H 1 6.683 0.02 . 1 . . . . . . . . 6286 1
194 . 1 1 28 28 PHE HE2 H 1 7.154 0.02 . 1 . . . . . . . . 6286 1
195 . 1 1 28 28 PHE HZ H 1 6.747 0.02 . 1 . . . . . . . . 6286 1
196 . 1 1 29 29 ARG N N 15 118.01 0.1 . 1 . . . . . . . . 6286 1
197 . 1 1 29 29 ARG H H 1 8.314 0.02 . 1 . . . . . . . . 6286 1
198 . 1 1 29 29 ARG HA H 1 4.1 0.02 . 1 . . . . . . . . 6286 1
199 . 1 1 29 29 ARG HB2 H 1 1.972 0.02 . 2 . . . . . . . . 6286 1
200 . 1 1 29 29 ARG HB3 H 1 1.766 0.02 . 2 . . . . . . . . 6286 1
201 . 1 1 30 30 GLU N N 15 118.61 0.1 . 1 . . . . . . . . 6286 1
202 . 1 1 30 30 GLU H H 1 8.384 0.02 . 1 . . . . . . . . 6286 1
203 . 1 1 30 30 GLU HA H 1 4.045 0.02 . 1 . . . . . . . . 6286 1
204 . 1 1 30 30 GLU HB2 H 1 2.232 0.02 . 2 . . . . . . . . 6286 1
205 . 1 1 30 30 GLU HB3 H 1 2.115 0.02 . 2 . . . . . . . . 6286 1
206 . 1 1 30 30 GLU HG2 H 1 2.392 0.02 . 2 . . . . . . . . 6286 1
207 . 1 1 31 31 LYS N N 15 115.61 0.1 . 1 . . . . . . . . 6286 1
208 . 1 1 31 31 LYS H H 1 8.671 0.02 . 1 . . . . . . . . 6286 1
209 . 1 1 31 31 LYS HA H 1 4.077 0.02 . 1 . . . . . . . . 6286 1
210 . 1 1 31 31 LYS HB2 H 1 1.997 0.02 . 2 . . . . . . . . 6286 1
211 . 1 1 31 31 LYS HG2 H 1 1.511 0.02 . 2 . . . . . . . . 6286 1
212 . 1 1 32 32 PHE N N 15 122.01 0.1 . 1 . . . . . . . . 6286 1
213 . 1 1 32 32 PHE H H 1 9.201 0.02 . 1 . . . . . . . . 6286 1
214 . 1 1 32 32 PHE HA H 1 3.511 0.02 . 1 . . . . . . . . 6286 1
215 . 1 1 32 32 PHE HB2 H 1 2.978 0.02 . 2 . . . . . . . . 6286 1
216 . 1 1 32 32 PHE HB3 H 1 2.38 0.02 . 2 . . . . . . . . 6286 1
217 . 1 1 32 32 PHE HD2 H 1 6.813 0.02 . 1 . . . . . . . . 6286 1
218 . 1 1 32 32 PHE HE2 H 1 6.984 0.02 . 1 . . . . . . . . 6286 1
219 . 1 1 32 32 PHE HZ H 1 7.17 0.02 . 1 . . . . . . . . 6286 1
220 . 1 1 33 33 MET N N 15 112.81 0.1 . 1 . . . . . . . . 6286 1
221 . 1 1 33 33 MET H H 1 7.634 0.02 . 1 . . . . . . . . 6286 1
222 . 1 1 33 33 MET HA H 1 4.174 0.02 . 1 . . . . . . . . 6286 1
223 . 1 1 33 33 MET HB2 H 1 2.271 0.02 . 2 . . . . . . . . 6286 1
224 . 1 1 33 33 MET HB3 H 1 2.204 0.02 . 2 . . . . . . . . 6286 1
225 . 1 1 33 33 MET HG2 H 1 2.873 0.02 . 2 . . . . . . . . 6286 1
226 . 1 1 33 33 MET HG3 H 1 2.793 0.02 . 2 . . . . . . . . 6286 1
227 . 1 1 34 34 GLN N N 15 115.21 0.1 . 1 . . . . . . . . 6286 1
228 . 1 1 34 34 GLN H H 1 6.987 0.02 . 1 . . . . . . . . 6286 1
229 . 1 1 34 34 GLN HA H 1 3.882 0.02 . 1 . . . . . . . . 6286 1
230 . 1 1 34 34 GLN HB2 H 1 1.718 0.02 . 2 . . . . . . . . 6286 1
231 . 1 1 34 34 GLN HB3 H 1 1.466 0.02 . 2 . . . . . . . . 6286 1
232 . 1 1 34 34 GLN HG2 H 1 2.332 0.02 . 2 . . . . . . . . 6286 1
233 . 1 1 34 34 GLN HG3 H 1 2.062 0.02 . 2 . . . . . . . . 6286 1
234 . 1 1 34 34 GLN NE2 N 15 117.3 0.1 . 1 . . . . . . . . 6286 1
235 . 1 1 34 34 GLN HE21 H 1 7.357 0.02 . 1 . . . . . . . . 6286 1
236 . 1 1 34 34 GLN HE22 H 1 6.896 0.02 . 1 . . . . . . . . 6286 1
237 . 1 1 35 35 HIS N N 15 117.51 0.1 . 1 . . . . . . . . 6286 1
238 . 1 1 35 35 HIS H H 1 7.817 0.02 . 1 . . . . . . . . 6286 1
239 . 1 1 35 35 HIS HA H 1 4.788 0.02 . 1 . . . . . . . . 6286 1
240 . 1 1 35 35 HIS HB2 H 1 2.98 0.02 . 2 . . . . . . . . 6286 1
241 . 1 1 35 35 HIS HB3 H 1 2.817 0.02 . 2 . . . . . . . . 6286 1
242 . 1 1 35 35 HIS HD2 H 1 6.647 0.02 . 1 . . . . . . . . 6286 1
243 . 1 1 35 35 HIS HE1 H 1 7.759 0.02 . 1 . . . . . . . . 6286 1
244 . 1 1 37 37 LYS HA H 1 5.047 0.02 . 9 . . . . . . . . 6286 1
245 . 1 1 38 38 ASN N N 15 118.21 0.1 . 1 . . . . . . . . 6286 1
246 . 1 1 38 38 ASN H H 1 7.562 0.02 . 1 . . . . . . . . 6286 1
247 . 1 1 38 38 ASN HA H 1 4.836 0.02 . 1 . . . . . . . . 6286 1
248 . 1 1 38 38 ASN HB2 H 1 3.031 0.02 . 2 . . . . . . . . 6286 1
249 . 1 1 38 38 ASN HB3 H 1 2.26 0.02 . 2 . . . . . . . . 6286 1
250 . 1 1 38 38 ASN ND2 N 15 112.8 0.1 . 1 . . . . . . . . 6286 1
251 . 1 1 38 38 ASN HD21 H 1 6.967 0.02 . 1 . . . . . . . . 6286 1
252 . 1 1 38 38 ASN HD22 H 1 7.927 0.02 . 1 . . . . . . . . 6286 1
253 . 1 1 39 39 PHE N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1
254 . 1 1 39 39 PHE H H 1 7.511 0.02 . 1 . . . . . . . . 6286 1
255 . 1 1 39 39 PHE HA H 1 4.133 0.02 . 1 . . . . . . . . 6286 1
256 . 1 1 39 39 PHE HB2 H 1 3.164 0.02 . 2 . . . . . . . . 6286 1
257 . 1 1 39 39 PHE HB3 H 1 2.957 0.02 . 2 . . . . . . . . 6286 1
258 . 1 1 39 39 PHE HD2 H 1 7.28 0.02 . 1 . . . . . . . . 6286 1
259 . 1 1 39 39 PHE HE2 H 1 7.33 0.02 . 1 . . . . . . . . 6286 1
260 . 1 1 39 39 PHE HZ H 1 6.49 0.02 . 1 . . . . . . . . 6286 1
261 . 1 1 40 40 GLY N N 15 106.71 0.1 . 1 . . . . . . . . 6286 1
262 . 1 1 40 40 GLY H H 1 9.113 0.02 . 1 . . . . . . . . 6286 1
263 . 1 1 40 40 GLY HA2 H 1 4.002 0.02 . 2 . . . . . . . . 6286 1
264 . 1 1 40 40 GLY HA3 H 1 3.87 0.02 . 2 . . . . . . . . 6286 1
265 . 1 1 41 41 LEU N N 15 123.11 0.1 . 1 . . . . . . . . 6286 1
266 . 1 1 41 41 LEU H H 1 7.106 0.02 . 1 . . . . . . . . 6286 1
267 . 1 1 41 41 LEU HA H 1 4.127 0.02 . 1 . . . . . . . . 6286 1
268 . 1 1 41 41 LEU HB2 H 1 1.314 0.02 . 2 . . . . . . . . 6286 1
269 . 1 1 41 41 LEU HG H 1 1.349 0.02 . 1 . . . . . . . . 6286 1
270 . 1 1 41 41 LEU HD11 H 1 0.5819 0.02 . 2 . . . . . . . . 6286 1
271 . 1 1 41 41 LEU HD12 H 1 0.5819 0.02 . 2 . . . . . . . . 6286 1
272 . 1 1 41 41 LEU HD13 H 1 0.5819 0.02 . 2 . . . . . . . . 6286 1
273 . 1 1 41 41 LEU HD21 H 1 0.3964 0.02 . 2 . . . . . . . . 6286 1
274 . 1 1 41 41 LEU HD22 H 1 0.3964 0.02 . 2 . . . . . . . . 6286 1
275 . 1 1 41 41 LEU HD23 H 1 0.3964 0.02 . 2 . . . . . . . . 6286 1
276 . 1 1 42 42 ILE N N 15 121.21 0.1 . 1 . . . . . . . . 6286 1
277 . 1 1 42 42 ILE H H 1 8.518 0.02 . 1 . . . . . . . . 6286 1
278 . 1 1 42 42 ILE HA H 1 3.448 0.02 . 1 . . . . . . . . 6286 1
279 . 1 1 42 42 ILE HB H 1 1.784 0.02 . 1 . . . . . . . . 6286 1
280 . 1 1 42 42 ILE HG21 H 1 0.5348 0.02 . 1 . . . . . . . . 6286 1
281 . 1 1 42 42 ILE HG22 H 1 0.5348 0.02 . 1 . . . . . . . . 6286 1
282 . 1 1 42 42 ILE HG23 H 1 0.5348 0.02 . 1 . . . . . . . . 6286 1
283 . 1 1 42 42 ILE HG12 H 1 1.291 0.02 . 2 . . . . . . . . 6286 1
284 . 1 1 42 42 ILE HG13 H 1 0.9839 0.02 . 2 . . . . . . . . 6286 1
285 . 1 1 42 42 ILE HD11 H 1 0.421 0.02 . 1 . . . . . . . . 6286 1
286 . 1 1 42 42 ILE HD12 H 1 0.421 0.02 . 1 . . . . . . . . 6286 1
287 . 1 1 42 42 ILE HD13 H 1 0.421 0.02 . 1 . . . . . . . . 6286 1
288 . 1 1 43 43 ALA N N 15 117.01 0.1 . 1 . . . . . . . . 6286 1
289 . 1 1 43 43 ALA H H 1 8.588 0.02 . 1 . . . . . . . . 6286 1
290 . 1 1 43 43 ALA HA H 1 4.118 0.02 . 1 . . . . . . . . 6286 1
291 . 1 1 43 43 ALA HB1 H 1 1.626 0.02 . 1 . . . . . . . . 6286 1
292 . 1 1 43 43 ALA HB2 H 1 1.626 0.02 . 1 . . . . . . . . 6286 1
293 . 1 1 43 43 ALA HB3 H 1 1.626 0.02 . 1 . . . . . . . . 6286 1
294 . 1 1 44 44 SER N N 15 115.01 0.1 . 1 . . . . . . . . 6286 1
295 . 1 1 44 44 SER H H 1 7.6 0.02 . 1 . . . . . . . . 6286 1
296 . 1 1 44 44 SER HA H 1 4.192 0.02 . 1 . . . . . . . . 6286 1
297 . 1 1 44 44 SER HB2 H 1 3.895 0.02 . 2 . . . . . . . . 6286 1
298 . 1 1 44 44 SER HB3 H 1 3.774 0.02 . 2 . . . . . . . . 6286 1
299 . 1 1 45 45 PHE N N 15 119.61 0.1 . 1 . . . . . . . . 6286 1
300 . 1 1 45 45 PHE H H 1 7.663 0.02 . 1 . . . . . . . . 6286 1
301 . 1 1 45 45 PHE HA H 1 4.589 0.02 . 1 . . . . . . . . 6286 1
302 . 1 1 45 45 PHE HB2 H 1 3.464 0.02 . 2 . . . . . . . . 6286 1
303 . 1 1 45 45 PHE HB3 H 1 2.877 0.02 . 2 . . . . . . . . 6286 1
304 . 1 1 45 45 PHE HD2 H 1 7.514 0.02 . 1 . . . . . . . . 6286 1
305 . 1 1 45 45 PHE HE2 H 1 7.211 0.02 . 1 . . . . . . . . 6286 1
306 . 1 1 45 45 PHE HZ H 1 7.31 0.02 . 1 . . . . . . . . 6286 1
307 . 1 1 46 46 LEU N N 15 123.11 0.1 . 1 . . . . . . . . 6286 1
308 . 1 1 46 46 LEU H H 1 7.588 0.02 . 1 . . . . . . . . 6286 1
309 . 1 1 46 46 LEU HA H 1 4.745 0.02 . 1 . . . . . . . . 6286 1
310 . 1 1 46 46 LEU HB2 H 1 1.935 0.02 . 2 . . . . . . . . 6286 1
311 . 1 1 46 46 LEU HG H 1 1.69 0.02 . 1 . . . . . . . . 6286 1
312 . 1 1 46 46 LEU HD11 H 1 1.256 0.02 . 2 . . . . . . . . 6286 1
313 . 1 1 46 46 LEU HD12 H 1 1.256 0.02 . 2 . . . . . . . . 6286 1
314 . 1 1 46 46 LEU HD13 H 1 1.256 0.02 . 2 . . . . . . . . 6286 1
315 . 1 1 46 46 LEU HD21 H 1 1.1839 0.02 . 2 . . . . . . . . 6286 1
316 . 1 1 46 46 LEU HD22 H 1 1.1839 0.02 . 2 . . . . . . . . 6286 1
317 . 1 1 46 46 LEU HD23 H 1 1.1839 0.02 . 2 . . . . . . . . 6286 1
318 . 1 1 47 47 GLU N N 15 123.91 0.1 . 1 . . . . . . . . 6286 1
319 . 1 1 47 47 GLU H H 1 8.77 0.02 . 1 . . . . . . . . 6286 1
320 . 1 1 47 47 GLU HA H 1 4.096 0.02 . 1 . . . . . . . . 6286 1
321 . 1 1 47 47 GLU HB2 H 1 2.087 0.02 . 2 . . . . . . . . 6286 1
322 . 1 1 47 47 GLU HB3 H 1 2.02 0.02 . 2 . . . . . . . . 6286 1
323 . 1 1 47 47 GLU HG2 H 1 2.332 0.02 . 2 . . . . . . . . 6286 1
324 . 1 1 47 47 GLU HG3 H 1 2.275 0.02 . 2 . . . . . . . . 6286 1
325 . 1 1 48 48 ARG N N 15 117.01 0.1 . 1 . . . . . . . . 6286 1
326 . 1 1 48 48 ARG H H 1 9.607 0.02 . 1 . . . . . . . . 6286 1
327 . 1 1 48 48 ARG HA H 1 4.52 0.02 . 1 . . . . . . . . 6286 1
328 . 1 1 48 48 ARG HB2 H 1 1.688 0.02 . 2 . . . . . . . . 6286 1
329 . 1 1 48 48 ARG HG2 H 1 1.599 0.02 . 2 . . . . . . . . 6286 1
330 . 1 1 48 48 ARG HG3 H 1 1.516 0.02 . 2 . . . . . . . . 6286 1
331 . 1 1 49 49 LYS N N 15 117.21 0.1 . 1 . . . . . . . . 6286 1
332 . 1 1 49 49 LYS H H 1 7.216 0.02 . 1 . . . . . . . . 6286 1
333 . 1 1 49 49 LYS HA H 1 5.084 0.02 . 1 . . . . . . . . 6286 1
334 . 1 1 49 49 LYS HB2 H 1 1.718 0.02 . 2 . . . . . . . . 6286 1
335 . 1 1 49 49 LYS HG2 H 1 1.42 0.02 . 2 . . . . . . . . 6286 1
336 . 1 1 49 49 LYS HE2 H 1 0.6935 0.02 . 4 . . . . . . . . 6286 1
337 . 1 1 49 49 LYS HE3 H 1 0.5667 0.02 . 4 . . . . . . . . 6286 1
338 . 1 1 49 49 LYS HD2 H 1 -0.107 0.02 . 4 . . . . . . . . 6286 1
339 . 1 1 50 50 THR N N 15 112.31 0.1 . 1 . . . . . . . . 6286 1
340 . 1 1 50 50 THR H H 1 9.043 0.02 . 1 . . . . . . . . 6286 1
341 . 1 1 50 50 THR HA H 1 4.649 0.02 . 1 . . . . . . . . 6286 1
342 . 1 1 50 50 THR HB H 1 4.803 0.02 . 1 . . . . . . . . 6286 1
343 . 1 1 50 50 THR HG21 H 1 1.359 0.02 . 1 . . . . . . . . 6286 1
344 . 1 1 50 50 THR HG22 H 1 1.359 0.02 . 1 . . . . . . . . 6286 1
345 . 1 1 50 50 THR HG23 H 1 1.359 0.02 . 1 . . . . . . . . 6286 1
346 . 1 1 51 51 VAL N N 15 121.11 0.1 . 1 . . . . . . . . 6286 1
347 . 1 1 51 51 VAL H H 1 8.832 0.02 . 1 . . . . . . . . 6286 1
348 . 1 1 51 51 VAL HA H 1 3.612 0.02 . 1 . . . . . . . . 6286 1
349 . 1 1 51 51 VAL HB H 1 2.131 0.02 . 1 . . . . . . . . 6286 1
350 . 1 1 51 51 VAL HG11 H 1 1.1618 0.02 . 2 . . . . . . . . 6286 1
351 . 1 1 51 51 VAL HG12 H 1 1.1618 0.02 . 2 . . . . . . . . 6286 1
352 . 1 1 51 51 VAL HG13 H 1 1.1618 0.02 . 2 . . . . . . . . 6286 1
353 . 1 1 51 51 VAL HG21 H 1 0.9779 0.02 . 2 . . . . . . . . 6286 1
354 . 1 1 51 51 VAL HG22 H 1 0.9779 0.02 . 2 . . . . . . . . 6286 1
355 . 1 1 51 51 VAL HG23 H 1 0.9779 0.02 . 2 . . . . . . . . 6286 1
356 . 1 1 52 52 ALA N N 15 120.71 0.1 . 1 . . . . . . . . 6286 1
357 . 1 1 52 52 ALA H H 1 8.475 0.02 . 1 . . . . . . . . 6286 1
358 . 1 1 52 52 ALA HA H 1 4.021 0.02 . 1 . . . . . . . . 6286 1
359 . 1 1 52 52 ALA HB1 H 1 1.458 0.02 . 1 . . . . . . . . 6286 1
360 . 1 1 52 52 ALA HB2 H 1 1.458 0.02 . 1 . . . . . . . . 6286 1
361 . 1 1 52 52 ALA HB3 H 1 1.458 0.02 . 1 . . . . . . . . 6286 1
362 . 1 1 53 53 GLU N N 15 116.91 0.1 . 1 . . . . . . . . 6286 1
363 . 1 1 53 53 GLU H H 1 7.913 0.02 . 1 . . . . . . . . 6286 1
364 . 1 1 53 53 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 6286 1
365 . 1 1 53 53 GLU HB2 H 1 2.383 0.02 . 2 . . . . . . . . 6286 1
366 . 1 1 53 53 GLU HB3 H 1 2.243 0.02 . 2 . . . . . . . . 6286 1
367 . 1 1 53 53 GLU HG2 H 1 2.546 0.02 . 2 . . . . . . . . 6286 1
368 . 1 1 54 54 CYS N N 15 120.21 0.1 . 1 . . . . . . . . 6286 1
369 . 1 1 54 54 CYS H H 1 8.434 0.02 . 1 . . . . . . . . 6286 1
370 . 1 1 54 54 CYS HA H 1 4.655 0.02 . 1 . . . . . . . . 6286 1
371 . 1 1 54 54 CYS HB2 H 1 3.175 0.02 . 2 . . . . . . . . 6286 1
372 . 1 1 54 54 CYS HB3 H 1 3.081 0.02 . 2 . . . . . . . . 6286 1
373 . 1 1 55 55 VAL N N 15 121.01 0.1 . 1 . . . . . . . . 6286 1
374 . 1 1 55 55 VAL H H 1 8.268 0.02 . 1 . . . . . . . . 6286 1
375 . 1 1 55 55 VAL HA H 1 2.748 0.02 . 1 . . . . . . . . 6286 1
376 . 1 1 55 55 VAL HB H 1 1.963 0.02 . 1 . . . . . . . . 6286 1
377 . 1 1 55 55 VAL HG11 H 1 0.761 0.02 . 2 . . . . . . . . 6286 1
378 . 1 1 55 55 VAL HG12 H 1 0.761 0.02 . 2 . . . . . . . . 6286 1
379 . 1 1 55 55 VAL HG13 H 1 0.761 0.02 . 2 . . . . . . . . 6286 1
380 . 1 1 55 55 VAL HG21 H 1 0.434 0.02 . 2 . . . . . . . . 6286 1
381 . 1 1 55 55 VAL HG22 H 1 0.434 0.02 . 2 . . . . . . . . 6286 1
382 . 1 1 55 55 VAL HG23 H 1 0.434 0.02 . 2 . . . . . . . . 6286 1
383 . 1 1 56 56 LEU N N 15 118.61 0.1 . 1 . . . . . . . . 6286 1
384 . 1 1 56 56 LEU H H 1 7.91 0.02 . 1 . . . . . . . . 6286 1
385 . 1 1 56 56 LEU HA H 1 4.1 0.02 . 1 . . . . . . . . 6286 1
386 . 1 1 56 56 LEU HB2 H 1 1.765 0.02 . 2 . . . . . . . . 6286 1
387 . 1 1 57 57 TYR N N 15 119.11 0.1 . 1 . . . . . . . . 6286 1
388 . 1 1 57 57 TYR H H 1 8.068 0.02 . 1 . . . . . . . . 6286 1
389 . 1 1 57 57 TYR HA H 1 3.585 0.02 . 1 . . . . . . . . 6286 1
390 . 1 1 57 57 TYR HB2 H 1 2.599 0.02 . 2 . . . . . . . . 6286 1
391 . 1 1 57 57 TYR HB3 H 1 2.293 0.02 . 2 . . . . . . . . 6286 1
392 . 1 1 57 57 TYR HD2 H 1 5.81 0.02 . 1 . . . . . . . . 6286 1
393 . 1 1 57 57 TYR HE2 H 1 5.03 0.02 . 1 . . . . . . . . 6286 1
394 . 1 1 58 58 TYR N N 15 120.41 0.1 . 1 . . . . . . . . 6286 1
395 . 1 1 58 58 TYR H H 1 8.057 0.02 . 1 . . . . . . . . 6286 1
396 . 1 1 58 58 TYR HA H 1 3.696 0.02 . 1 . . . . . . . . 6286 1
397 . 1 1 58 58 TYR HB2 H 1 3.343 0.02 . 2 . . . . . . . . 6286 1
398 . 1 1 58 58 TYR HB3 H 1 3.264 0.02 . 2 . . . . . . . . 6286 1
399 . 1 1 58 58 TYR HD2 H 1 6.54 0.02 . 1 . . . . . . . . 6286 1
400 . 1 1 58 58 TYR HE2 H 1 6.62 0.02 . 1 . . . . . . . . 6286 1
401 . 1 1 59 59 TYR N N 15 117.31 0.1 . 1 . . . . . . . . 6286 1
402 . 1 1 59 59 TYR H H 1 8.087 0.02 . 1 . . . . . . . . 6286 1
403 . 1 1 59 59 TYR HA H 1 3.751 0.02 . 1 . . . . . . . . 6286 1
404 . 1 1 59 59 TYR HB2 H 1 3.05 0.02 . 2 . . . . . . . . 6286 1
405 . 1 1 59 59 TYR HB3 H 1 2.92 0.02 . 2 . . . . . . . . 6286 1
406 . 1 1 59 59 TYR HD2 H 1 7.22 0.02 . 1 . . . . . . . . 6286 1
407 . 1 1 59 59 TYR HE2 H 1 6.97 0.02 . 1 . . . . . . . . 6286 1
408 . 1 1 60 60 LEU N N 15 118.31 0.1 . 1 . . . . . . . . 6286 1
409 . 1 1 60 60 LEU H H 1 8.272 0.02 . 1 . . . . . . . . 6286 1
410 . 1 1 60 60 LEU HA H 1 4.072 0.02 . 1 . . . . . . . . 6286 1
411 . 1 1 60 60 LEU HB2 H 1 1.641 0.02 . 2 . . . . . . . . 6286 1
412 . 1 1 60 60 LEU HB3 H 1 1.404 0.02 . 2 . . . . . . . . 6286 1
413 . 1 1 60 60 LEU HG H 1 1.753 0.02 . 1 . . . . . . . . 6286 1
414 . 1 1 60 60 LEU HD11 H 1 0.967 0.02 . 2 . . . . . . . . 6286 1
415 . 1 1 60 60 LEU HD12 H 1 0.967 0.02 . 2 . . . . . . . . 6286 1
416 . 1 1 60 60 LEU HD13 H 1 0.967 0.02 . 2 . . . . . . . . 6286 1
417 . 1 1 60 60 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 6286 1
418 . 1 1 60 60 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 6286 1
419 . 1 1 60 60 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 6286 1
420 . 1 1 61 61 THR N N 15 107.61 0.1 . 1 . . . . . . . . 6286 1
421 . 1 1 61 61 THR H H 1 7.363 0.02 . 1 . . . . . . . . 6286 1
422 . 1 1 61 61 THR HA H 1 4.113 0.02 . 1 . . . . . . . . 6286 1
423 . 1 1 61 61 THR HB H 1 3.9 0.02 . 1 . . . . . . . . 6286 1
424 . 1 1 61 61 THR HG21 H 1 0.46 0.02 . 1 . . . . . . . . 6286 1
425 . 1 1 61 61 THR HG22 H 1 0.46 0.02 . 1 . . . . . . . . 6286 1
426 . 1 1 61 61 THR HG23 H 1 0.46 0.02 . 1 . . . . . . . . 6286 1
427 . 1 1 62 62 LYS N N 15 122.31 0.1 . 1 . . . . . . . . 6286 1
428 . 1 1 62 62 LYS H H 1 7.535 0.02 . 1 . . . . . . . . 6286 1
429 . 1 1 62 62 LYS HA H 1 3.964 0.02 . 1 . . . . . . . . 6286 1
430 . 1 1 62 62 LYS HB2 H 1 1.539 0.02 . 2 . . . . . . . . 6286 1
431 . 1 1 62 62 LYS HB3 H 1 1.418 0.02 . 2 . . . . . . . . 6286 1
432 . 1 1 62 62 LYS HG2 H 1 1.1057 0.02 . 2 . . . . . . . . 6286 1
433 . 1 1 62 62 LYS HD2 H 1 1.192 0.02 . 2 . . . . . . . . 6286 1
434 . 1 1 62 62 LYS HE2 H 1 2.91 0.02 . 2 . . . . . . . . 6286 1
435 . 1 1 62 62 LYS HE3 H 1 2.87 0.02 . 2 . . . . . . . . 6286 1
436 . 1 1 63 63 LYS N N 15 120.21 0.1 . 1 . . . . . . . . 6286 1
437 . 1 1 63 63 LYS H H 1 8.054 0.02 . 1 . . . . . . . . 6286 1
438 . 1 1 63 63 LYS HA H 1 4.157 0.02 . 1 . . . . . . . . 6286 1
439 . 1 1 63 63 LYS HB2 H 1 1.767 0.02 . 2 . . . . . . . . 6286 1
440 . 1 1 63 63 LYS HB3 H 1 1.706 0.02 . 2 . . . . . . . . 6286 1
441 . 1 1 63 63 LYS HD2 H 1 1.311 0.02 . 2 . . . . . . . . 6286 1
442 . 1 1 64 64 ASN N N 15 117.71 0.1 . 1 . . . . . . . . 6286 1
443 . 1 1 64 64 ASN H H 1 8.077 0.02 . 1 . . . . . . . . 6286 1
444 . 1 1 64 64 ASN HA H 1 4.64 0.02 . 1 . . . . . . . . 6286 1
445 . 1 1 64 64 ASN HB2 H 1 2.805 0.02 . 2 . . . . . . . . 6286 1
446 . 1 1 64 64 ASN HB3 H 1 2.683 0.02 . 2 . . . . . . . . 6286 1
447 . 1 1 64 64 ASN ND2 N 15 112.9 0.1 . 1 . . . . . . . . 6286 1
448 . 1 1 64 64 ASN HD21 H 1 7.632 0.02 . 1 . . . . . . . . 6286 1
449 . 1 1 64 64 ASN HD22 H 1 6.951 0.02 . 1 . . . . . . . . 6286 1
450 . 1 1 65 65 GLU N N 15 119.51 0.1 . 1 . . . . . . . . 6286 1
451 . 1 1 65 65 GLU H H 1 8.129 0.02 . 1 . . . . . . . . 6286 1
452 . 1 1 65 65 GLU HA H 1 4.184 0.02 . 1 . . . . . . . . 6286 1
453 . 1 1 65 65 GLU HB2 H 1 1.788 0.02 . 2 . . . . . . . . 6286 1
454 . 1 1 65 65 GLU HB3 H 1 1.561 0.02 . 2 . . . . . . . . 6286 1
455 . 1 1 65 65 GLU HG2 H 1 2.141 0.02 . 2 . . . . . . . . 6286 1
456 . 1 1 66 66 ASN N N 15 117.81 0.1 . 1 . . . . . . . . 6286 1
457 . 1 1 66 66 ASN H H 1 8.253 0.02 . 1 . . . . . . . . 6286 1
458 . 1 1 66 66 ASN HA H 1 4.628 0.02 . 1 . . . . . . . . 6286 1
459 . 1 1 66 66 ASN HB2 H 1 2.78 0.02 . 2 . . . . . . . . 6286 1
460 . 1 1 66 66 ASN HB3 H 1 2.646 0.02 . 2 . . . . . . . . 6286 1
461 . 1 1 66 66 ASN ND2 N 15 112.9 0.1 . 1 . . . . . . . . 6286 1
462 . 1 1 66 66 ASN HD21 H 1 7.56 0.02 . 1 . . . . . . . . 6286 1
463 . 1 1 66 66 ASN HD22 H 1 6.915 0.02 . 1 . . . . . . . . 6286 1
464 . 1 1 67 67 TYR N N 15 120.11 0.1 . 1 . . . . . . . . 6286 1
465 . 1 1 67 67 TYR H H 1 8.022 0.02 . 1 . . . . . . . . 6286 1
466 . 1 1 67 67 TYR HA H 1 4.609 0.02 . 1 . . . . . . . . 6286 1
467 . 1 1 67 67 TYR HB2 H 1 3.166 0.02 . 2 . . . . . . . . 6286 1
468 . 1 1 67 67 TYR HB3 H 1 2.86 0.02 . 2 . . . . . . . . 6286 1
469 . 1 1 67 67 TYR HD2 H 1 7.022 0.02 . 1 . . . . . . . . 6286 1
470 . 1 1 67 67 TYR HE2 H 1 6.726 0.02 . 1 . . . . . . . . 6286 1
471 . 1 1 68 68 LYS N N 15 126.71 0.1 . 1 . . . . . . . . 6286 1
472 . 1 1 68 68 LYS H H 1 7.82 0.02 . 1 . . . . . . . . 6286 1
473 . 1 1 68 68 LYS HA H 1 4.189 0.02 . 1 . . . . . . . . 6286 1
474 . 1 1 68 68 LYS HB2 H 1 1.865 0.02 . 2 . . . . . . . . 6286 1
475 . 1 1 68 68 LYS HB3 H 1 1.744 0.02 . 2 . . . . . . . . 6286 1
476 . 1 1 68 68 LYS HG2 H 1 1.403 0.02 . 2 . . . . . . . . 6286 1
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