data_7036
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 7036
_Entry.Title
;
Backbone 1H, 13C, and 15N Chemical Shift Assignments for 3rd SH3 domain of
human NCK2 adaptor protein
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2006-03-29
_Entry.Accession_date 2006-03-29
_Entry.Last_release_date .
_Entry.Original_release_date .
_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 Jingxian Liu . . Sr. 7036
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 7036
heteronucl_T1_relaxation 1 7036
heteronucl_T2_relaxation 1 7036
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 177 7036
'15N chemical shifts' 55 7036
'1H chemical shifts' 338 7036
'T1 relaxation values' 54 7036
'T2 relaxation values' 54 7036
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 . . 2011-08-11 . update BMRB 'corrected protein sequence three-letter code' 7036
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 7036
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16752908
_Citation.Full_citation .
_Citation.Title
;
Structural Insight into the Binding Diversity between the Human Nck2 SH3
Domains and Proline-Rich Proteins(,)
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Biochemistry
_Citation.Journal_name_full .
_Citation.Journal_volume 45
_Citation.Journal_issue 23
_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 7171
_Citation.Page_last 7184
_Citation.Year 2006
_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 Jingxian Liu . . Sr. 7036 1
2 Minfen Li . . . 7036 1
3 Xiaoyuan Ran . . Sr. 7036 1
4 Jing-song Fan . . . 7036 1
5 Jianxing Song . . Sr. 7036 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
NMR 7036 1
SH3 7036 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 7036
_Assembly.ID 1
_Assembly.Name 'NCK2 3rd SH3'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'all free'
_Assembly.Molecular_mass 6822
_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 7036 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 'NCK2 3rd SH3' 1 $NCK2_SH3 . . . native . . 1 . . 7036 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 2FRY . . . . 'solution structure' . 7036 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'NCK2 3rd SH3' abbreviation 7036 1
'NCK2 3rd SH3' system 7036 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_NCK2_SH3
_Entity.Sf_category entity
_Entity.Sf_framecode NCK2_SH3
_Entity.Entry_ID 7036
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'NCK2 3rd SH3'
_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
;
GSHVVQTLYPFSSVTEEELN
FEKGETMEVIEKPENDPEWW
KCKNARGQVGLVPKNYVVVL
S
;
_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 61
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all free'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 6822
_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 1U5S . "Nmr Structure Of The Complex Between Nck-2 Sh3 Domain And Pinch-1 Lim4 Domain" . . . . . 96.72 71 100.00 100.00 3.19e-34 . . . . 7036 1
2 no PDB 1WX6 . "Solution Structure Of The Sh3 Domain Of The Human Cytoplasmic Protein Nck2" . . . . . 96.72 91 100.00 100.00 1.17e-34 . . . . 7036 1
3 no PDB 2FRY . "Solution Structure Of The Third Sh3 Domain Of Human Nck2 Adaptor Protein" . . . . . 100.00 61 100.00 100.00 1.15e-35 . . . . 7036 1
4 no GB AAC04831 . "SH2/SH3 adaptor protein NCK-beta [Homo sapiens]" . . . . . 96.72 381 100.00 100.00 2.49e-32 . . . . 7036 1
5 no GB AAY24332 . "unknown [Homo sapiens]" . . . . . 96.72 304 100.00 100.00 8.45e-33 . . . . 7036 1
6 no GB EPQ18601 . "Cytoplasmic protein NCK2 [Myotis brandtii]" . . . . . 96.72 324 100.00 100.00 2.01e-32 . . . . 7036 1
7 no PIR B46243 . "epidermal growth factor-receptor-binding protein GRB-4 - mouse (fragment)" . . . . . 54.10 157 100.00 100.00 1.66e-14 . . . . 7036 1
8 no REF XP_006103064 . "PREDICTED: cytoplasmic protein NCK2 [Myotis lucifugus]" . . . . . 96.72 317 100.00 100.00 1.09e-32 . . . . 7036 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
'modular domain' 7036 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'NCK2 3rd SH3' common 7036 1
'NCK2 SH3' abbreviation 7036 1
'NCK2 SH3' variant 7036 1
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'NCK2 SH3' . 7036 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 . GLY . 7036 1
2 . SER . 7036 1
3 . HIS . 7036 1
4 . VAL . 7036 1
5 . VAL . 7036 1
6 . GLN . 7036 1
7 . THR . 7036 1
8 . LEU . 7036 1
9 . TYR . 7036 1
10 . PRO . 7036 1
11 . PHE . 7036 1
12 . SER . 7036 1
13 . SER . 7036 1
14 . VAL . 7036 1
15 . THR . 7036 1
16 . GLU . 7036 1
17 . GLU . 7036 1
18 . GLU . 7036 1
19 . LEU . 7036 1
20 . ASN . 7036 1
21 . PHE . 7036 1
22 . GLU . 7036 1
23 . LYS . 7036 1
24 . GLY . 7036 1
25 . GLU . 7036 1
26 . THR . 7036 1
27 . MET . 7036 1
28 . GLU . 7036 1
29 . VAL . 7036 1
30 . ILE . 7036 1
31 . GLU . 7036 1
32 . LYS . 7036 1
33 . PRO . 7036 1
34 . GLU . 7036 1
35 . ASN . 7036 1
36 . ASP . 7036 1
37 . PRO . 7036 1
38 . GLU . 7036 1
39 . TRP . 7036 1
40 . TRP . 7036 1
41 . LYS . 7036 1
42 . CYS . 7036 1
43 . LYS . 7036 1
44 . ASN . 7036 1
45 . ALA . 7036 1
46 . ARG . 7036 1
47 . GLY . 7036 1
48 . GLN . 7036 1
49 . VAL . 7036 1
50 . GLY . 7036 1
51 . LEU . 7036 1
52 . VAL . 7036 1
53 . PRO . 7036 1
54 . LYS . 7036 1
55 . ASN . 7036 1
56 . TYR . 7036 1
57 . VAL . 7036 1
58 . VAL . 7036 1
59 . VAL . 7036 1
60 . LEU . 7036 1
61 . SER . 7036 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
. GLY 1 1 7036 1
. SER 2 2 7036 1
. HIS 3 3 7036 1
. VAL 4 4 7036 1
. VAL 5 5 7036 1
. GLN 6 6 7036 1
. THR 7 7 7036 1
. LEU 8 8 7036 1
. TYR 9 9 7036 1
. PRO 10 10 7036 1
. PHE 11 11 7036 1
. SER 12 12 7036 1
. SER 13 13 7036 1
. VAL 14 14 7036 1
. THR 15 15 7036 1
. GLU 16 16 7036 1
. GLU 17 17 7036 1
. GLU 18 18 7036 1
. LEU 19 19 7036 1
. ASN 20 20 7036 1
. PHE 21 21 7036 1
. GLU 22 22 7036 1
. LYS 23 23 7036 1
. GLY 24 24 7036 1
. GLU 25 25 7036 1
. THR 26 26 7036 1
. MET 27 27 7036 1
. GLU 28 28 7036 1
. VAL 29 29 7036 1
. ILE 30 30 7036 1
. GLU 31 31 7036 1
. LYS 32 32 7036 1
. PRO 33 33 7036 1
. GLU 34 34 7036 1
. ASN 35 35 7036 1
. ASP 36 36 7036 1
. PRO 37 37 7036 1
. GLU 38 38 7036 1
. TRP 39 39 7036 1
. TRP 40 40 7036 1
. LYS 41 41 7036 1
. CYS 42 42 7036 1
. LYS 43 43 7036 1
. ASN 44 44 7036 1
. ALA 45 45 7036 1
. ARG 46 46 7036 1
. GLY 47 47 7036 1
. GLN 48 48 7036 1
. VAL 49 49 7036 1
. GLY 50 50 7036 1
. LEU 51 51 7036 1
. VAL 52 52 7036 1
. PRO 53 53 7036 1
. LYS 54 54 7036 1
. ASN 55 55 7036 1
. TYR 56 56 7036 1
. VAL 57 57 7036 1
. VAL 58 58 7036 1
. VAL 59 59 7036 1
. LEU 60 60 7036 1
. SER 61 61 7036 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 7036
_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 $NCK2_SH3 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7036 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 7036
_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 $NCK2_SH3 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . pET32a . . . . . . 7036 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 7036
_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 'NCK2 3rd SH3' '[U-95% 15N]' . . 1 $NCK2_SH3 . . 2.0 . . mM . . . . 7036 1
2 phosphate . . . . . . . 20 . . mM . . . . 7036 1
3 DTT . . . . . . . 10 . . mM . . . . 7036 1
4 D2O . . . . . . . 10 . . % . . . . 7036 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 7036
_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 'NCK2 3rd SH3' '[U-95% 13C; U-95% 15N]' . . 1 $NCK2_SH3 . . 2.0 . . mM . . . . 7036 2
2 phosphate . . . . . . . 20 . . mM . . . . 7036 2
3 DTT . . . . . . . 10 . . mM . . . . 7036 2
4 D2O . . . . . . . 10 . . % . . . . 7036 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 7036
_Sample.ID 3
_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 'NCK2 3rd SH3' '[U-95% 13C; U-95% 15N]' . . 1 $NCK2_SH3 . . 2.0 . . mM . . . . 7036 3
2 phosphate . . . . . . . 20 . . mM . . . . 7036 3
3 DTT . . . . . . . 10 . . mM . . . . 7036 3
4 D2O . . . . . . . 70 . . % . . . . 7036 3
stop_
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode conditions_1
_Sample_condition_list.Entry_ID 7036
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 6.8 0.1 pH 7036 1
temperature 298 . K 7036 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 7036
_Software.ID 1
_Software.Name NMRPipe
_Software.Version .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'raw data processing' 7036 1
stop_
save_
save_NMRview
_Software.Sf_category software
_Software.Sf_framecode NMRview
_Software.Entry_ID 7036
_Software.ID 2
_Software.Name NMRView
_Software.Version .
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'peak assignment' 7036 2
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_800MHz_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode 800MHz_spectrometer
_NMR_spectrometer.Entry_ID 7036
_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_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 7036
_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 800MHz_spectrometer Bruker Avance . 800 . . . 7036 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 7036
_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 '1H15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1
2 'HSQC TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1
3 'HSQC NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1
4 HNCACB/CBCANH . . . . . . . . . . . 2 $sample_2 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1
5 'HCCH TOCSY/HCCH NOESY' . . . . . . . . . . . 3 $sample_3 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1
6 T1/T2/HetNOE . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 7036 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_referencing
_Chem_shift_reference.Entry_ID 7036
_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 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7036 1
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7036 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7036 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_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 7036
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing
_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 '1H15N HSQC' 1 $sample_1 . 7036 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 2 2 SER HA H 1 4.369 0.005 . 1 . . . . 2 . . . 7036 1
2 . 1 1 2 2 SER HB2 H 1 3.800 0.005 . 2 . . . . 2 . . . 7036 1
3 . 1 1 2 2 SER HB3 H 1 3.682 0.005 . 2 . . . . 2 . . . 7036 1
4 . 1 1 2 2 SER CA C 13 55.860 0.01 . 1 . . . . 2 . . . 7036 1
5 . 1 1 2 2 SER CB C 13 61.870 0.01 . 1 . . . . 2 . . . 7036 1
6 . 1 1 3 3 HIS H H 1 8.732 0.005 . 1 . . . . 3 . . . 7036 1
7 . 1 1 3 3 HIS HA H 1 4.876 0.005 . 1 . . . . 3 . . . 7036 1
8 . 1 1 3 3 HIS HB2 H 1 3.135 0.005 . 2 . . . . 3 . . . 7036 1
9 . 1 1 3 3 HIS HB3 H 1 2.818 0.005 . 2 . . . . 3 . . . 7036 1
10 . 1 1 3 3 HIS CA C 13 53.731 0.01 . 1 . . . . 3 . . . 7036 1
11 . 1 1 3 3 HIS CB C 13 29.145 0.01 . 1 . . . . 3 . . . 7036 1
12 . 1 1 3 3 HIS N N 15 121.397 0.01 . 1 . . . . 3 . . . 7036 1
13 . 1 1 4 4 VAL H H 1 8.406 0.005 . 1 . . . . 4 . . . 7036 1
14 . 1 1 4 4 VAL HA H 1 4.860 0.005 . 1 . . . . 4 . . . 7036 1
15 . 1 1 4 4 VAL HB H 1 1.893 0.005 . 1 . . . . 4 . . . 7036 1
16 . 1 1 4 4 VAL HG11 H 1 0.798 0.005 . 2 . . . . 4 . . . 7036 1
17 . 1 1 4 4 VAL HG12 H 1 0.798 0.005 . 2 . . . . 4 . . . 7036 1
18 . 1 1 4 4 VAL HG13 H 1 0.798 0.005 . 2 . . . . 4 . . . 7036 1
19 . 1 1 4 4 VAL HG21 H 1 0.900 0.005 . 2 . . . . 4 . . . 7036 1
20 . 1 1 4 4 VAL HG22 H 1 0.900 0.005 . 2 . . . . 4 . . . 7036 1
21 . 1 1 4 4 VAL HG23 H 1 0.900 0.005 . 2 . . . . 4 . . . 7036 1
22 . 1 1 4 4 VAL CA C 13 59.935 0.01 . 1 . . . . 4 . . . 7036 1
23 . 1 1 4 4 VAL CB C 13 32.646 0.01 . 1 . . . . 4 . . . 7036 1
24 . 1 1 4 4 VAL CG1 C 13 19.731 0.01 . 1 . . . . 4 . . . 7036 1
25 . 1 1 4 4 VAL CG2 C 13 21.091 0.01 . 1 . . . . 4 . . . 7036 1
26 . 1 1 4 4 VAL N N 15 123.524 0.01 . 1 . . . . 4 . . . 7036 1
27 . 1 1 5 5 VAL H H 1 8.877 0.005 . 1 . . . . 5 . . . 7036 1
28 . 1 1 5 5 VAL HA H 1 5.362 0.005 . 1 . . . . 5 . . . 7036 1
29 . 1 1 5 5 VAL HB H 1 1.910 0.005 . 1 . . . . 5 . . . 7036 1
30 . 1 1 5 5 VAL HG11 H 1 0.562 0.005 . 2 . . . . 5 . . . 7036 1
31 . 1 1 5 5 VAL HG12 H 1 0.562 0.005 . 2 . . . . 5 . . . 7036 1
32 . 1 1 5 5 VAL HG13 H 1 0.562 0.005 . 2 . . . . 5 . . . 7036 1
33 . 1 1 5 5 VAL HG21 H 1 0.779 0.005 . 2 . . . . 5 . . . 7036 1
34 . 1 1 5 5 VAL HG22 H 1 0.779 0.005 . 2 . . . . 5 . . . 7036 1
35 . 1 1 5 5 VAL HG23 H 1 0.779 0.005 . 2 . . . . 5 . . . 7036 1
36 . 1 1 5 5 VAL CA C 13 55.912 0.01 . 1 . . . . 5 . . . 7036 1
37 . 1 1 5 5 VAL CB C 13 34.263 0.01 . 1 . . . . 5 . . . 7036 1
38 . 1 1 5 5 VAL CG1 C 13 17.354 0.01 . 1 . . . . 5 . . . 7036 1
39 . 1 1 5 5 VAL CG2 C 13 21.046 0.01 . 1 . . . . 5 . . . 7036 1
40 . 1 1 5 5 VAL N N 15 116.429 0.01 . 1 . . . . 5 . . . 7036 1
41 . 1 1 6 6 GLN H H 1 8.799 0.005 . 1 . . . . 6 . . . 7036 1
42 . 1 1 6 6 GLN HA H 1 5.650 0.005 . 1 . . . . 6 . . . 7036 1
43 . 1 1 6 6 GLN HB2 H 1 1.763 0.005 . 2 . . . . 6 . . . 7036 1
44 . 1 1 6 6 GLN HG2 H 1 2.031 0.005 . 2 . . . . 6 . . . 7036 1
45 . 1 1 6 6 GLN CA C 13 51.151 0.01 . 1 . . . . 6 . . . 7036 1
46 . 1 1 6 6 GLN CB C 13 31.710 0.01 . 1 . . . . 6 . . . 7036 1
47 . 1 1 6 6 GLN CG C 13 32.623 0.01 . 1 . . . . 6 . . . 7036 1
48 . 1 1 6 6 GLN N N 15 119.157 0.01 . 1 . . . . 6 . . . 7036 1
49 . 1 1 7 7 THR H H 1 8.994 0.005 . 1 . . . . 7 . . . 7036 1
50 . 1 1 7 7 THR HA H 1 4.603 0.005 . 1 . . . . 7 . . . 7036 1
51 . 1 1 7 7 THR HB H 1 4.604 0.005 . 1 . . . . 7 . . . 7036 1
52 . 1 1 7 7 THR HG21 H 1 0.464 0.005 . 1 . . . . 7 . . . 7036 1
53 . 1 1 7 7 THR HG22 H 1 0.464 0.005 . 1 . . . . 7 . . . 7036 1
54 . 1 1 7 7 THR HG23 H 1 0.464 0.005 . 1 . . . . 7 . . . 7036 1
55 . 1 1 7 7 THR CA C 13 59.220 0.01 . 1 . . . . 7 . . . 7036 1
56 . 1 1 7 7 THR CB C 13 68.283 0.01 . 1 . . . . 7 . . . 7036 1
57 . 1 1 7 7 THR CG2 C 13 21.941 0.01 . 1 . . . . 7 . . . 7036 1
58 . 1 1 7 7 THR N N 15 115.191 0.01 . 1 . . . . 7 . . . 7036 1
59 . 1 1 8 8 LEU H H 1 9.218 0.005 . 1 . . . . 8 . . . 7036 1
60 . 1 1 8 8 LEU HA H 1 3.945 0.005 . 1 . . . . 8 . . . 7036 1
61 . 1 1 8 8 LEU HB2 H 1 0.806 0.005 . 2 . . . . 8 . . . 7036 1
62 . 1 1 8 8 LEU HB3 H 1 0.466 0.005 . 2 . . . . 8 . . . 7036 1
63 . 1 1 8 8 LEU HG H 1 1.160 0.005 . 1 . . . . 8 . . . 7036 1
64 . 1 1 8 8 LEU HD11 H 1 0.568 0.005 . 2 . . . . 8 . . . 7036 1
65 . 1 1 8 8 LEU HD12 H 1 0.568 0.005 . 2 . . . . 8 . . . 7036 1
66 . 1 1 8 8 LEU HD13 H 1 0.568 0.005 . 2 . . . . 8 . . . 7036 1
67 . 1 1 8 8 LEU HD21 H 1 0.530 0.005 . 2 . . . . 8 . . . 7036 1
68 . 1 1 8 8 LEU HD22 H 1 0.530 0.005 . 2 . . . . 8 . . . 7036 1
69 . 1 1 8 8 LEU HD23 H 1 0.530 0.005 . 2 . . . . 8 . . . 7036 1
70 . 1 1 8 8 LEU CA C 13 53.935 0.01 . 1 . . . . 8 . . . 7036 1
71 . 1 1 8 8 LEU CB C 13 42.629 0.01 . 1 . . . . 8 . . . 7036 1
72 . 1 1 8 8 LEU CG C 13 25.278 0.01 . 1 . . . . 8 . . . 7036 1
73 . 1 1 8 8 LEU CD1 C 13 20.630 0.01 . 1 . . . . 8 . . . 7036 1
74 . 1 1 8 8 LEU CD2 C 13 23.636 0.01 . 1 . . . . 8 . . . 7036 1
75 . 1 1 8 8 LEU N N 15 123.840 0.01 . 1 . . . . 8 . . . 7036 1
76 . 1 1 9 9 TYR H H 1 7.333 0.005 . 1 . . . . 9 . . . 7036 1
77 . 1 1 9 9 TYR HA H 1 4.962 0.005 . 1 . . . . 9 . . . 7036 1
78 . 1 1 9 9 TYR HB2 H 1 3.349 0.005 . 2 . . . . 9 . . . 7036 1
79 . 1 1 9 9 TYR HB3 H 1 2.362 0.005 . 2 . . . . 9 . . . 7036 1
80 . 1 1 9 9 TYR CA C 13 51.469 0.01 . 1 . . . . 9 . . . 7036 1
81 . 1 1 9 9 TYR CB C 13 39.378 0.01 . 1 . . . . 9 . . . 7036 1
82 . 1 1 9 9 TYR N N 15 113.684 0.01 . 1 . . . . 9 . . . 7036 1
83 . 1 1 10 10 PRO CA C 13 59.860 0.01 . 1 . . . . 10 . . . 7036 1
84 . 1 1 10 10 PRO CB C 13 30.060 0.01 . 1 . . . . 10 . . . 7036 1
85 . 1 1 11 11 PHE H H 1 8.368 0.005 . 1 . . . . 11 . . . 7036 1
86 . 1 1 11 11 PHE HA H 1 4.369 0.005 . 1 . . . . 11 . . . 7036 1
87 . 1 1 11 11 PHE CA C 13 56.303 0.01 . 1 . . . . 11 . . . 7036 1
88 . 1 1 11 11 PHE CB C 13 41.562 0.01 . 1 . . . . 11 . . . 7036 1
89 . 1 1 11 11 PHE N N 15 119.531 0.01 . 1 . . . . 11 . . . 7036 1
90 . 1 1 12 12 SER H H 1 7.351 0.005 . 1 . . . . 12 . . . 7036 1
91 . 1 1 12 12 SER HA H 1 4.632 0.005 . 1 . . . . 12 . . . 7036 1
92 . 1 1 12 12 SER HB2 H 1 3.497 0.005 . 2 . . . . 12 . . . 7036 1
93 . 1 1 12 12 SER HB3 H 1 3.358 0.005 . 2 . . . . 12 . . . 7036 1
94 . 1 1 12 12 SER CA C 13 53.941 0.01 . 1 . . . . 12 . . . 7036 1
95 . 1 1 12 12 SER CB C 13 62.639 0.01 . 1 . . . . 12 . . . 7036 1
96 . 1 1 12 12 SER N N 15 121.819 0.01 . 1 . . . . 12 . . . 7036 1
97 . 1 1 13 13 SER H H 1 8.232 0.005 . 1 . . . . 13 . . . 7036 1
98 . 1 1 13 13 SER HA H 1 4.214 0.005 . 1 . . . . 13 . . . 7036 1
99 . 1 1 13 13 SER HB2 H 1 3.846 0.005 . 2 . . . . 13 . . . 7036 1
100 . 1 1 13 13 SER HB3 H 1 3.449 0.005 . 2 . . . . 13 . . . 7036 1
101 . 1 1 13 13 SER CA C 13 55.032 0.01 . 1 . . . . 13 . . . 7036 1
102 . 1 1 13 13 SER CB C 13 63.085 0.01 . 1 . . . . 13 . . . 7036 1
103 . 1 1 13 13 SER N N 15 117.571 0.01 . 1 . . . . 13 . . . 7036 1
104 . 1 1 14 14 VAL H H 1 8.579 0.005 . 1 . . . . 14 . . . 7036 1
105 . 1 1 14 14 VAL HA H 1 4.295 0.005 . 1 . . . . 14 . . . 7036 1
106 . 1 1 14 14 VAL HB H 1 2.328 0.005 . 1 . . . . 14 . . . 7036 1
107 . 1 1 14 14 VAL HG21 H 1 0.854 0.005 . 2 . . . . 14 . . . 7036 1
108 . 1 1 14 14 VAL HG22 H 1 0.854 0.005 . 2 . . . . 14 . . . 7036 1
109 . 1 1 14 14 VAL HG23 H 1 0.854 0.005 . 2 . . . . 14 . . . 7036 1
110 . 1 1 14 14 VAL CA C 13 60.314 0.01 . 1 . . . . 14 . . . 7036 1
111 . 1 1 14 14 VAL CB C 13 30.596 0.01 . 1 . . . . 14 . . . 7036 1
112 . 1 1 14 14 VAL CG2 C 13 19.690 0.01 . 1 . . . . 14 . . . 7036 1
113 . 1 1 14 14 VAL N N 15 118.446 0.01 . 1 . . . . 14 . . . 7036 1
114 . 1 1 15 15 THR H H 1 7.997 0.005 . 1 . . . . 15 . . . 7036 1
115 . 1 1 15 15 THR HA H 1 4.513 0.005 . 1 . . . . 15 . . . 7036 1
116 . 1 1 15 15 THR HB H 1 4.172 0.005 . 1 . . . . 15 . . . 7036 1
117 . 1 1 15 15 THR HG21 H 1 1.109 0.005 . 1 . . . . 15 . . . 7036 1
118 . 1 1 15 15 THR HG22 H 1 1.109 0.005 . 1 . . . . 15 . . . 7036 1
119 . 1 1 15 15 THR HG23 H 1 1.109 0.005 . 1 . . . . 15 . . . 7036 1
120 . 1 1 15 15 THR CA C 13 58.905 0.01 . 1 . . . . 15 . . . 7036 1
121 . 1 1 15 15 THR CB C 13 68.797 0.01 . 1 . . . . 15 . . . 7036 1
122 . 1 1 15 15 THR CG2 C 13 19.843 0.01 . 1 . . . . 15 . . . 7036 1
123 . 1 1 15 15 THR N N 15 114.961 0.01 . 1 . . . . 15 . . . 7036 1
124 . 1 1 16 16 GLU H H 1 8.793 0.005 . 1 . . . . 16 . . . 7036 1
125 . 1 1 16 16 GLU HA H 1 4.087 0.005 . 1 . . . . 16 . . . 7036 1
126 . 1 1 16 16 GLU HB2 H 1 1.975 0.005 . 2 . . . . 16 . . . 7036 1
127 . 1 1 16 16 GLU CA C 13 56.764 0.01 . 1 . . . . 16 . . . 7036 1
128 . 1 1 16 16 GLU CB C 13 28.161 0.01 . 1 . . . . 16 . . . 7036 1
129 . 1 1 16 16 GLU N N 15 121.919 0.01 . 1 . . . . 16 . . . 7036 1
130 . 1 1 17 17 GLU H H 1 8.169 0.005 . 1 . . . . 17 . . . 7036 1
131 . 1 1 17 17 GLU HA H 1 4.152 0.005 . 1 . . . . 17 . . . 7036 1
132 . 1 1 17 17 GLU HB2 H 1 1.833 0.005 . 2 . . . . 17 . . . 7036 1
133 . 1 1 17 17 GLU HB3 H 1 1.975 0.005 . 2 . . . . 17 . . . 7036 1
134 . 1 1 17 17 GLU HG2 H 1 2.169 0.005 . 2 . . . . 17 . . . 7036 1
135 . 1 1 17 17 GLU HG3 H 1 2.214 0.005 . 2 . . . . 17 . . . 7036 1
136 . 1 1 17 17 GLU CA C 13 56.209 0.01 . 1 . . . . 17 . . . 7036 1
137 . 1 1 17 17 GLU CB C 13 28.161 0.01 . 1 . . . . 17 . . . 7036 1
138 . 1 1 17 17 GLU CG C 13 35.745 0.01 . 1 . . . . 17 . . . 7036 1
139 . 1 1 17 17 GLU N N 15 115.406 0.01 . 1 . . . . 17 . . . 7036 1
140 . 1 1 18 18 GLU H H 1 7.302 0.005 . 1 . . . . 18 . . . 7036 1
141 . 1 1 18 18 GLU HA H 1 4.726 0.005 . 1 . . . . 18 . . . 7036 1
142 . 1 1 18 18 GLU HB2 H 1 2.245 0.005 . 2 . . . . 18 . . . 7036 1
143 . 1 1 18 18 GLU HB3 H 1 2.158 0.005 . 2 . . . . 18 . . . 7036 1
144 . 1 1 18 18 GLU HG2 H 1 1.944 0.005 . 2 . . . . 18 . . . 7036 1
145 . 1 1 18 18 GLU HG3 H 1 1.776 0.005 . 2 . . . . 18 . . . 7036 1
146 . 1 1 18 18 GLU CA C 13 53.439 0.01 . 1 . . . . 18 . . . 7036 1
147 . 1 1 18 18 GLU CB C 13 29.041 0.01 . 1 . . . . 18 . . . 7036 1
148 . 1 1 18 18 GLU CG C 13 34.143 0.01 . 1 . . . . 18 . . . 7036 1
149 . 1 1 18 18 GLU N N 15 118.314 0.01 . 1 . . . . 18 . . . 7036 1
150 . 1 1 19 19 LEU H H 1 8.322 0.005 . 1 . . . . 19 . . . 7036 1
151 . 1 1 19 19 LEU HA H 1 4.359 0.005 . 1 . . . . 19 . . . 7036 1
152 . 1 1 19 19 LEU HB2 H 1 1.564 0.005 . 2 . . . . 19 . . . 7036 1
153 . 1 1 19 19 LEU HB3 H 1 1.502 0.005 . 2 . . . . 19 . . . 7036 1
154 . 1 1 19 19 LEU HG H 1 1.312 0.005 . 1 . . . . 19 . . . 7036 1
155 . 1 1 19 19 LEU HD11 H 1 0.669 0.005 . 2 . . . . 19 . . . 7036 1
156 . 1 1 19 19 LEU HD12 H 1 0.669 0.005 . 2 . . . . 19 . . . 7036 1
157 . 1 1 19 19 LEU HD13 H 1 0.669 0.005 . 2 . . . . 19 . . . 7036 1
158 . 1 1 19 19 LEU HD21 H 1 0.732 0.005 . 2 . . . . 19 . . . 7036 1
159 . 1 1 19 19 LEU HD22 H 1 0.732 0.005 . 2 . . . . 19 . . . 7036 1
160 . 1 1 19 19 LEU HD23 H 1 0.732 0.005 . 2 . . . . 19 . . . 7036 1
161 . 1 1 19 19 LEU CA C 13 52.958 0.01 . 1 . . . . 19 . . . 7036 1
162 . 1 1 19 19 LEU CB C 13 42.297 0.01 . 1 . . . . 19 . . . 7036 1
163 . 1 1 19 19 LEU CG C 13 25.535 0.01 . 1 . . . . 19 . . . 7036 1
164 . 1 1 19 19 LEU CD1 C 13 21.758 0.01 . 1 . . . . 19 . . . 7036 1
165 . 1 1 19 19 LEU CD2 C 13 24.126 0.01 . 1 . . . . 19 . . . 7036 1
166 . 1 1 19 19 LEU N N 15 121.551 0.01 . 1 . . . . 19 . . . 7036 1
167 . 1 1 20 20 ASN H H 1 7.891 0.005 . 1 . . . . 20 . . . 7036 1
168 . 1 1 20 20 ASN HA H 1 4.902 0.005 . 1 . . . . 20 . . . 7036 1
169 . 1 1 20 20 ASN HB2 H 1 2.731 0.005 . 2 . . . . 20 . . . 7036 1
170 . 1 1 20 20 ASN CA C 13 50.903 0.01 . 1 . . . . 20 . . . 7036 1
171 . 1 1 20 20 ASN CB C 13 39.462 0.01 . 1 . . . . 20 . . . 7036 1
172 . 1 1 20 20 ASN N N 15 115.942 0.01 . 1 . . . . 20 . . . 7036 1
173 . 1 1 21 21 PHE H H 1 8.525 0.005 . 1 . . . . 21 . . . 7036 1
174 . 1 1 21 21 PHE HA H 1 5.103 0.005 . 1 . . . . 21 . . . 7036 1
175 . 1 1 21 21 PHE HB2 H 1 3.224 0.005 . 2 . . . . 21 . . . 7036 1
176 . 1 1 21 21 PHE HB3 H 1 3.099 0.005 . 2 . . . . 21 . . . 7036 1
177 . 1 1 21 21 PHE CA C 13 54.580 0.01 . 1 . . . . 21 . . . 7036 1
178 . 1 1 21 21 PHE CB C 13 39.378 0.01 . 1 . . . . 21 . . . 7036 1
179 . 1 1 21 21 PHE N N 15 115.185 0.01 . 1 . . . . 21 . . . 7036 1
180 . 1 1 22 22 GLU H H 1 9.283 0.005 . 1 . . . . 22 . . . 7036 1
181 . 1 1 22 22 GLU HA H 1 4.659 0.005 . 1 . . . . 22 . . . 7036 1
182 . 1 1 22 22 GLU HB2 H 1 2.072 0.005 . 2 . . . . 22 . . . 7036 1
183 . 1 1 22 22 GLU HB3 H 1 1.916 0.005 . 2 . . . . 22 . . . 7036 1
184 . 1 1 22 22 GLU HG2 H 1 2.331 0.005 . 2 . . . . 22 . . . 7036 1
185 . 1 1 22 22 GLU HG3 H 1 2.414 0.005 . 2 . . . . 22 . . . 7036 1
186 . 1 1 22 22 GLU CA C 13 52.261 0.01 . 1 . . . . 22 . . . 7036 1
187 . 1 1 22 22 GLU CB C 13 30.086 0.01 . 1 . . . . 22 . . . 7036 1
188 . 1 1 22 22 GLU CG C 13 34.784 0.01 . 1 . . . . 22 . . . 7036 1
189 . 1 1 22 22 GLU N N 15 119.732 0.01 . 1 . . . . 22 . . . 7036 1
190 . 1 1 23 23 LYS H H 1 8.892 0.005 . 1 . . . . 23 . . . 7036 1
191 . 1 1 23 23 LYS HA H 1 3.640 0.005 . 1 . . . . 23 . . . 7036 1
192 . 1 1 23 23 LYS HB2 H 1 1.643 0.005 . 2 . . . . 23 . . . 7036 1
193 . 1 1 23 23 LYS HB3 H 1 1.369 0.005 . 2 . . . . 23 . . . 7036 1
194 . 1 1 23 23 LYS HG2 H 1 1.012 0.005 . 2 . . . . 23 . . . 7036 1
195 . 1 1 23 23 LYS HG3 H 1 1.125 0.005 . 2 . . . . 23 . . . 7036 1
196 . 1 1 23 23 LYS HD2 H 1 1.600 0.005 . 2 . . . . 23 . . . 7036 1
197 . 1 1 23 23 LYS HE2 H 1 2.889 0.005 . 2 . . . . 23 . . . 7036 1
198 . 1 1 23 23 LYS CA C 13 56.430 0.01 . 1 . . . . 23 . . . 7036 1
199 . 1 1 23 23 LYS CB C 13 31.669 0.01 . 1 . . . . 23 . . . 7036 1
200 . 1 1 23 23 LYS CG C 13 23.430 0.01 . 1 . . . . 23 . . . 7036 1
201 . 1 1 23 23 LYS CD C 13 27.958 0.01 . 1 . . . . 23 . . . 7036 1
202 . 1 1 23 23 LYS CE C 13 40.125 0.01 . 1 . . . . 23 . . . 7036 1
203 . 1 1 23 23 LYS N N 15 121.663 0.01 . 1 . . . . 23 . . . 7036 1
204 . 1 1 24 24 GLY H H 1 8.244 0.005 . 1 . . . . 24 . . . 7036 1
205 . 1 1 24 24 GLY HA2 H 1 4.160 0.005 . 2 . . . . 24 . . . 7036 1
206 . 1 1 24 24 GLY HA3 H 1 3.508 0.005 . 2 . . . . 24 . . . 7036 1
207 . 1 1 24 24 GLY CA C 13 43.913 0.01 . 1 . . . . 24 . . . 7036 1
208 . 1 1 24 24 GLY N N 15 115.513 0.01 . 1 . . . . 24 . . . 7036 1
209 . 1 1 25 25 GLU H H 1 7.845 0.005 . 1 . . . . 25 . . . 7036 1
210 . 1 1 25 25 GLU HA H 1 4.353 0.005 . 1 . . . . 25 . . . 7036 1
211 . 1 1 25 25 GLU HB2 H 1 2.077 0.005 . 2 . . . . 25 . . . 7036 1
212 . 1 1 25 25 GLU HB3 H 1 1.914 0.005 . 2 . . . . 25 . . . 7036 1
213 . 1 1 25 25 GLU HG2 H 1 2.439 0.005 . 2 . . . . 25 . . . 7036 1
214 . 1 1 25 25 GLU HG3 H 1 2.246 0.005 . 2 . . . . 25 . . . 7036 1
215 . 1 1 25 25 GLU CA C 13 55.693 0.01 . 1 . . . . 25 . . . 7036 1
216 . 1 1 25 25 GLU CB C 13 30.256 0.01 . 1 . . . . 25 . . . 7036 1
217 . 1 1 25 25 GLU CG C 13 36.269 0.01 . 1 . . . . 25 . . . 7036 1
218 . 1 1 25 25 GLU N N 15 120.679 0.01 . 1 . . . . 25 . . . 7036 1
219 . 1 1 26 26 THR H H 1 8.634 0.005 . 1 . . . . 26 . . . 7036 1
220 . 1 1 26 26 THR HA H 1 5.379 0.005 . 1 . . . . 26 . . . 7036 1
221 . 1 1 26 26 THR HB H 1 3.972 0.005 . 1 . . . . 26 . . . 7036 1
222 . 1 1 26 26 THR HG21 H 1 1.106 0.005 . 1 . . . . 26 . . . 7036 1
223 . 1 1 26 26 THR HG22 H 1 1.106 0.005 . 1 . . . . 26 . . . 7036 1
224 . 1 1 26 26 THR HG23 H 1 1.106 0.005 . 1 . . . . 26 . . . 7036 1
225 . 1 1 26 26 THR CA C 13 59.483 0.01 . 1 . . . . 26 . . . 7036 1
226 . 1 1 26 26 THR CB C 13 68.384 0.01 . 1 . . . . 26 . . . 7036 1
227 . 1 1 26 26 THR CG2 C 13 20.276 0.01 . 1 . . . . 26 . . . 7036 1
228 . 1 1 26 26 THR N N 15 115.333 0.01 . 1 . . . . 26 . . . 7036 1
229 . 1 1 27 27 MET H H 1 9.035 0.005 . 1 . . . . 27 . . . 7036 1
230 . 1 1 27 27 MET HA H 1 4.916 0.005 . 1 . . . . 27 . . . 7036 1
231 . 1 1 27 27 MET HB2 H 1 1.757 0.005 . 2 . . . . 27 . . . 7036 1
232 . 1 1 27 27 MET HB3 H 1 1.526 0.005 . 2 . . . . 27 . . . 7036 1
233 . 1 1 27 27 MET HG2 H 1 2.292 0.005 . 2 . . . . 27 . . . 7036 1
234 . 1 1 27 27 MET HG3 H 1 2.009 0.005 . 2 . . . . 27 . . . 7036 1
235 . 1 1 27 27 MET CA C 13 52.664 0.01 . 1 . . . . 27 . . . 7036 1
236 . 1 1 27 27 MET CB C 13 35.249 0.01 . 1 . . . . 27 . . . 7036 1
237 . 1 1 27 27 MET CG C 13 31.156 0.01 . 1 . . . . 27 . . . 7036 1
238 . 1 1 27 27 MET N N 15 121.539 0.01 . 1 . . . . 27 . . . 7036 1
239 . 1 1 28 28 GLU H H 1 8.172 0.005 . 1 . . . . 28 . . . 7036 1
240 . 1 1 28 28 GLU HA H 1 4.916 0.005 . 1 . . . . 28 . . . 7036 1
241 . 1 1 28 28 GLU HB2 H 1 2.277 0.005 . 2 . . . . 28 . . . 7036 1
242 . 1 1 28 28 GLU HB3 H 1 2.003 0.005 . 2 . . . . 28 . . . 7036 1
243 . 1 1 28 28 GLU HG2 H 1 1.758 0.005 . 2 . . . . 28 . . . 7036 1
244 . 1 1 28 28 GLU HG3 H 1 1.529 0.005 . 2 . . . . 28 . . . 7036 1
245 . 1 1 28 28 GLU CA C 13 52.664 0.01 . 1 . . . . 28 . . . 7036 1
246 . 1 1 28 28 GLU CB C 13 31.319 0.01 . 1 . . . . 28 . . . 7036 1
247 . 1 1 28 28 GLU CG C 13 35.329 0.01 . 1 . . . . 28 . . . 7036 1
248 . 1 1 28 28 GLU N N 15 119.913 0.01 . 1 . . . . 28 . . . 7036 1
249 . 1 1 29 29 VAL H H 1 8.538 0.005 . 1 . . . . 29 . . . 7036 1
250 . 1 1 29 29 VAL HA H 1 4.074 0.005 . 1 . . . . 29 . . . 7036 1
251 . 1 1 29 29 VAL HB H 1 1.997 0.005 . 1 . . . . 29 . . . 7036 1
252 . 1 1 29 29 VAL HG11 H 1 0.900 0.005 . 2 . . . . 29 . . . 7036 1
253 . 1 1 29 29 VAL HG12 H 1 0.900 0.005 . 2 . . . . 29 . . . 7036 1
254 . 1 1 29 29 VAL HG13 H 1 0.900 0.005 . 2 . . . . 29 . . . 7036 1
255 . 1 1 29 29 VAL HG21 H 1 1.033 0.005 . 2 . . . . 29 . . . 7036 1
256 . 1 1 29 29 VAL HG22 H 1 1.033 0.005 . 2 . . . . 29 . . . 7036 1
257 . 1 1 29 29 VAL HG23 H 1 1.033 0.005 . 2 . . . . 29 . . . 7036 1
258 . 1 1 29 29 VAL CA C 13 61.787 0.01 . 1 . . . . 29 . . . 7036 1
259 . 1 1 29 29 VAL CB C 13 30.646 0.01 . 1 . . . . 29 . . . 7036 1
260 . 1 1 29 29 VAL CG1 C 13 20.032 0.01 . 1 . . . . 29 . . . 7036 1
261 . 1 1 29 29 VAL CG2 C 13 20.229 0.01 . 1 . . . . 29 . . . 7036 1
262 . 1 1 29 29 VAL N N 15 125.447 0.01 . 1 . . . . 29 . . . 7036 1
263 . 1 1 30 30 ILE H H 1 9.279 0.005 . 1 . . . . 30 . . . 7036 1
264 . 1 1 30 30 ILE HA H 1 4.255 0.005 . 1 . . . . 30 . . . 7036 1
265 . 1 1 30 30 ILE HB H 1 1.737 0.005 . 1 . . . . 30 . . . 7036 1
266 . 1 1 30 30 ILE HG12 H 1 1.156 0.005 . 1 . . . . 30 . . . 7036 1
267 . 1 1 30 30 ILE HG13 H 1 1.223 0.005 . 1 . . . . 30 . . . 7036 1
268 . 1 1 30 30 ILE HG21 H 1 0.844 0.005 . 1 . . . . 30 . . . 7036 1
269 . 1 1 30 30 ILE HG22 H 1 0.844 0.005 . 1 . . . . 30 . . . 7036 1
270 . 1 1 30 30 ILE HG23 H 1 0.844 0.005 . 1 . . . . 30 . . . 7036 1
271 . 1 1 30 30 ILE HD11 H 1 0.714 0.005 . 1 . . . . 30 . . . 7036 1
272 . 1 1 30 30 ILE HD12 H 1 0.714 0.005 . 1 . . . . 30 . . . 7036 1
273 . 1 1 30 30 ILE HD13 H 1 0.714 0.005 . 1 . . . . 30 . . . 7036 1
274 . 1 1 30 30 ILE CA C 13 59.281 0.01 . 1 . . . . 30 . . . 7036 1
275 . 1 1 30 30 ILE CB C 13 36.884 0.01 . 1 . . . . 30 . . . 7036 1
276 . 1 1 30 30 ILE CG1 C 13 25.246 0.01 . 2 . . . . 30 . . . 7036 1
277 . 1 1 30 30 ILE CG2 C 13 16.063 0.01 . 1 . . . . 30 . . . 7036 1
278 . 1 1 30 30 ILE CD1 C 13 11.042 0.01 . 1 . . . . 30 . . . 7036 1
279 . 1 1 30 30 ILE N N 15 127.038 0.01 . 1 . . . . 30 . . . 7036 1
280 . 1 1 31 31 GLU H H 1 7.970 0.005 . 1 . . . . 31 . . . 7036 1
281 . 1 1 31 31 GLU HA H 1 4.333 0.005 . 1 . . . . 31 . . . 7036 1
282 . 1 1 31 31 GLU HB2 H 1 1.923 0.005 . 2 . . . . 31 . . . 7036 1
283 . 1 1 31 31 GLU HB3 H 1 2.001 0.005 . 2 . . . . 31 . . . 7036 1
284 . 1 1 31 31 GLU HG2 H 1 2.242 0.005 . 2 . . . . 31 . . . 7036 1
285 . 1 1 31 31 GLU HG3 H 1 2.157 0.005 . 2 . . . . 31 . . . 7036 1
286 . 1 1 31 31 GLU CA C 13 54.240 0.01 . 1 . . . . 31 . . . 7036 1
287 . 1 1 31 31 GLU CB C 13 32.373 0.01 . 1 . . . . 31 . . . 7036 1
288 . 1 1 31 31 GLU CG C 13 36.269 0.01 . 1 . . . . 31 . . . 7036 1
289 . 1 1 31 31 GLU N N 15 118.678 0.01 . 1 . . . . 31 . . . 7036 1
290 . 1 1 32 32 LYS H H 1 8.560 0.005 . 1 . . . . 32 . . . 7036 1
291 . 1 1 32 32 LYS HA H 1 4.731 0.005 . 1 . . . . 32 . . . 7036 1
292 . 1 1 32 32 LYS HB2 H 1 1.516 0.005 . 2 . . . . 32 . . . 7036 1
293 . 1 1 32 32 LYS HG2 H 1 0.678 0.005 . 2 . . . . 32 . . . 7036 1
294 . 1 1 32 32 LYS HG3 H 1 -0.124 0.005 . 2 . . . . 32 . . . 7036 1
295 . 1 1 32 32 LYS HD2 H 1 1.151 0.005 . 2 . . . . 32 . . . 7036 1
296 . 1 1 32 32 LYS HD3 H 1 1.102 0.005 . 2 . . . . 32 . . . 7036 1
297 . 1 1 32 32 LYS HE2 H 1 1.498 0.005 . 2 . . . . 32 . . . 7036 1
298 . 1 1 32 32 LYS HE3 H 1 2.192 0.005 . 2 . . . . 32 . . . 7036 1
299 . 1 1 32 32 LYS CA C 13 51.722 0.01 . 1 . . . . 32 . . . 7036 1
300 . 1 1 32 32 LYS CB C 13 30.435 0.01 . 1 . . . . 32 . . . 7036 1
301 . 1 1 32 32 LYS CG C 13 21.993 0.01 . 1 . . . . 32 . . . 7036 1
302 . 1 1 32 32 LYS CD C 13 28.252 0.01 . 1 . . . . 32 . . . 7036 1
303 . 1 1 32 32 LYS CE C 13 39.783 0.01 . 1 . . . . 32 . . . 7036 1
304 . 1 1 32 32 LYS N N 15 124.532 0.01 . 1 . . . . 32 . . . 7036 1
305 . 1 1 33 33 PRO CA C 13 61.220 0.01 . 1 . . . . 33 . . . 7036 1
306 . 1 1 33 33 PRO CB C 13 29.750 0.01 . 1 . . . . 33 . . . 7036 1
307 . 1 1 34 34 GLU H H 1 8.840 0.005 . 1 . . . . 34 . . . 7036 1
308 . 1 1 34 34 GLU HA H 1 4.017 0.005 . 1 . . . . 34 . . . 7036 1
309 . 1 1 34 34 GLU HB2 H 1 1.972 0.005 . 2 . . . . 34 . . . 7036 1
310 . 1 1 34 34 GLU HG2 H 1 2.272 0.005 . 2 . . . . 34 . . . 7036 1
311 . 1 1 34 34 GLU CA C 13 56.688 0.01 . 1 . . . . 34 . . . 7036 1
312 . 1 1 34 34 GLU CB C 13 28.302 0.01 . 1 . . . . 34 . . . 7036 1
313 . 1 1 34 34 GLU CG C 13 34.732 0.01 . 1 . . . . 34 . . . 7036 1
314 . 1 1 34 34 GLU N N 15 124.053 0.01 . 1 . . . . 34 . . . 7036 1
315 . 1 1 35 35 ASN H H 1 8.447 0.005 . 1 . . . . 35 . . . 7036 1
316 . 1 1 35 35 ASN HA H 1 4.568 0.005 . 1 . . . . 35 . . . 7036 1
317 . 1 1 35 35 ASN HB2 H 1 2.798 0.005 . 2 . . . . 35 . . . 7036 1
318 . 1 1 35 35 ASN HB3 H 1 2.740 0.005 . 2 . . . . 35 . . . 7036 1
319 . 1 1 35 35 ASN CA C 13 51.927 0.01 . 1 . . . . 35 . . . 7036 1
320 . 1 1 35 35 ASN CB C 13 36.434 0.01 . 1 . . . . 35 . . . 7036 1
321 . 1 1 35 35 ASN N N 15 113.909 0.01 . 1 . . . . 35 . . . 7036 1
322 . 1 1 36 36 ASP H H 1 7.249 0.005 . 1 . . . . 36 . . . 7036 1
323 . 1 1 36 36 ASP HA H 1 5.066 0.005 . 1 . . . . 36 . . . 7036 1
324 . 1 1 36 36 ASP HB2 H 1 2.986 0.005 . 2 . . . . 36 . . . 7036 1
325 . 1 1 36 36 ASP HB3 H 1 2.323 0.005 . 2 . . . . 36 . . . 7036 1
326 . 1 1 36 36 ASP CA C 13 50.733 0.01 . 1 . . . . 36 . . . 7036 1
327 . 1 1 36 36 ASP CB C 13 40.118 0.01 . 1 . . . . 36 . . . 7036 1
328 . 1 1 36 36 ASP N N 15 117.730 0.01 . 1 . . . . 36 . . . 7036 1
329 . 1 1 37 37 PRO CA C 13 62.030 0.01 . 1 . . . . 37 . . . 7036 1
330 . 1 1 37 37 PRO CB C 13 30.050 0.01 . 1 . . . . 37 . . . 7036 1
331 . 1 1 38 38 GLU H H 1 8.525 0.005 . 1 . . . . 38 . . . 7036 1
332 . 1 1 38 38 GLU HA H 1 4.072 0.005 . 1 . . . . 38 . . . 7036 1
333 . 1 1 38 38 GLU HB2 H 1 2.007 0.005 . 2 . . . . 38 . . . 7036 1
334 . 1 1 38 38 GLU HB3 H 1 1.796 0.005 . 2 . . . . 38 . . . 7036 1
335 . 1 1 38 38 GLU HG2 H 1 2.252 0.005 . 2 . . . . 38 . . . 7036 1
336 . 1 1 38 38 GLU HG3 H 1 2.184 0.005 . 2 . . . . 38 . . . 7036 1
337 . 1 1 38 38 GLU CA C 13 54.895 0.01 . 1 . . . . 38 . . . 7036 1
338 . 1 1 38 38 GLU CB C 13 27.766 0.01 . 1 . . . . 38 . . . 7036 1
339 . 1 1 38 38 GLU CG C 13 35.197 0.01 . 1 . . . . 38 . . . 7036 1
340 . 1 1 38 38 GLU N N 15 115.182 0.01 . 1 . . . . 38 . . . 7036 1
341 . 1 1 39 39 TRP H H 1 7.946 0.005 . 1 . . . . 39 . . . 7036 1
342 . 1 1 39 39 TRP HA H 1 4.960 0.005 . 1 . . . . 39 . . . 7036 1
343 . 1 1 39 39 TRP HB2 H 1 3.033 0.005 . 2 . . . . 39 . . . 7036 1
344 . 1 1 39 39 TRP HB3 H 1 2.907 0.005 . 2 . . . . 39 . . . 7036 1
345 . 1 1 39 39 TRP CA C 13 54.538 0.01 . 1 . . . . 39 . . . 7036 1
346 . 1 1 39 39 TRP CB C 13 31.510 0.01 . 1 . . . . 39 . . . 7036 1
347 . 1 1 39 39 TRP N N 15 120.026 0.01 . 1 . . . . 39 . . . 7036 1
348 . 1 1 40 40 TRP H H 1 9.315 0.005 . 1 . . . . 40 . . . 7036 1
349 . 1 1 40 40 TRP HA H 1 5.338 0.005 . 1 . . . . 40 . . . 7036 1
350 . 1 1 40 40 TRP HB2 H 1 3.007 0.005 . 2 . . . . 40 . . . 7036 1
351 . 1 1 40 40 TRP HB3 H 1 2.801 0.005 . 2 . . . . 40 . . . 7036 1
352 . 1 1 40 40 TRP CA C 13 51.360 0.01 . 1 . . . . 40 . . . 7036 1
353 . 1 1 40 40 TRP CB C 13 30.710 0.01 . 1 . . . . 40 . . . 7036 1
354 . 1 1 40 40 TRP N N 15 120.150 0.01 . 1 . . . . 40 . . . 7036 1
355 . 1 1 41 41 LYS H H 1 9.108 0.005 . 1 . . . . 41 . . . 7036 1
356 . 1 1 41 41 LYS HA H 1 4.863 0.005 . 1 . . . . 41 . . . 7036 1
357 . 1 1 41 41 LYS HB2 H 1 1.950 0.005 . 2 . . . . 41 . . . 7036 1
358 . 1 1 41 41 LYS HB3 H 1 1.518 0.005 . 2 . . . . 41 . . . 7036 1
359 . 1 1 41 41 LYS HG2 H 1 1.119 0.005 . 2 . . . . 41 . . . 7036 1
360 . 1 1 41 41 LYS HG3 H 1 1.211 0.005 . 2 . . . . 41 . . . 7036 1
361 . 1 1 41 41 LYS HD2 H 1 1.542 0.005 . 2 . . . . 41 . . . 7036 1
362 . 1 1 41 41 LYS HD3 H 1 1.583 0.005 . 2 . . . . 41 . . . 7036 1
363 . 1 1 41 41 LYS HE2 H 1 2.785 0.005 . 2 . . . . 41 . . . 7036 1
364 . 1 1 41 41 LYS HE3 H 1 2.731 0.005 . 2 . . . . 41 . . . 7036 1
365 . 1 1 41 41 LYS CA C 13 54.830 0.01 . 1 . . . . 41 . . . 7036 1
366 . 1 1 41 41 LYS CB C 13 32.325 0.01 . 1 . . . . 41 . . . 7036 1
367 . 1 1 41 41 LYS CG C 13 24.160 0.01 . 1 . . . . 41 . . . 7036 1
368 . 1 1 41 41 LYS CD C 13 27.706 0.01 . 1 . . . . 41 . . . 7036 1
369 . 1 1 41 41 LYS CE C 13 39.462 0.01 . 1 . . . . 41 . . . 7036 1
370 . 1 1 41 41 LYS N N 15 124.174 0.01 . 1 . . . . 41 . . . 7036 1
371 . 1 1 42 42 CYS H H 1 9.258 0.005 . 1 . . . . 42 . . . 7036 1
372 . 1 1 42 42 CYS HA H 1 5.564 0.005 . 1 . . . . 42 . . . 7036 1
373 . 1 1 42 42 CYS HB2 H 1 2.624 0.005 . 2 . . . . 42 . . . 7036 1
374 . 1 1 42 42 CYS CA C 13 56.056 0.01 . 1 . . . . 42 . . . 7036 1
375 . 1 1 42 42 CYS CB C 13 33.267 0.01 . 1 . . . . 42 . . . 7036 1
376 . 1 1 42 42 CYS N N 15 124.791 0.01 . 1 . . . . 42 . . . 7036 1
377 . 1 1 43 43 LYS H H 1 9.034 0.005 . 1 . . . . 43 . . . 7036 1
378 . 1 1 43 43 LYS HA H 1 5.474 0.005 . 1 . . . . 43 . . . 7036 1
379 . 1 1 43 43 LYS HB2 H 1 1.704 0.005 . 2 . . . . 43 . . . 7036 1
380 . 1 1 43 43 LYS CA C 13 61.680 0.01 . 1 . . . . 43 . . . 7036 1
381 . 1 1 43 43 LYS CB C 13 34.520 0.01 . 1 . . . . 43 . . . 7036 1
382 . 1 1 43 43 LYS N N 15 120.086 0.01 . 1 . . . . 43 . . . 7036 1
383 . 1 1 44 44 ASN H H 1 8.898 0.005 . 1 . . . . 44 . . . 7036 1
384 . 1 1 44 44 ASN HA H 1 4.860 0.005 . 1 . . . . 44 . . . 7036 1
385 . 1 1 44 44 ASN HB2 H 1 3.922 0.005 . 2 . . . . 44 . . . 7036 1
386 . 1 1 44 44 ASN HB3 H 1 2.900 0.005 . 2 . . . . 44 . . . 7036 1
387 . 1 1 44 44 ASN CA C 13 49.600 0.01 . 1 . . . . 44 . . . 7036 1
388 . 1 1 44 44 ASN CB C 13 37.613 0.01 . 1 . . . . 44 . . . 7036 1
389 . 1 1 44 44 ASN N N 15 125.865 0.01 . 1 . . . . 44 . . . 7036 1
390 . 1 1 45 45 ALA H H 1 9.194 0.005 . 1 . . . . 45 . . . 7036 1
391 . 1 1 45 45 ALA HA H 1 4.179 0.005 . 1 . . . . 45 . . . 7036 1
392 . 1 1 45 45 ALA HB1 H 1 1.524 0.005 . 1 . . . . 45 . . . 7036 1
393 . 1 1 45 45 ALA HB2 H 1 1.524 0.005 . 1 . . . . 45 . . . 7036 1
394 . 1 1 45 45 ALA HB3 H 1 1.524 0.005 . 1 . . . . 45 . . . 7036 1
395 . 1 1 45 45 ALA CA C 13 53.017 0.01 . 1 . . . . 45 . . . 7036 1
396 . 1 1 45 45 ALA CB C 13 17.130 0.01 . 1 . . . . 45 . . . 7036 1
397 . 1 1 45 45 ALA N N 15 120.406 0.01 . 1 . . . . 45 . . . 7036 1
398 . 1 1 46 46 ARG H H 1 7.371 0.005 . 1 . . . . 46 . . . 7036 1
399 . 1 1 46 46 ARG HA H 1 4.405 0.005 . 1 . . . . 46 . . . 7036 1
400 . 1 1 46 46 ARG HB2 H 1 2.055 0.005 . 2 . . . . 46 . . . 7036 1
401 . 1 1 46 46 ARG HB3 H 1 1.779 0.005 . 2 . . . . 46 . . . 7036 1
402 . 1 1 46 46 ARG HG2 H 1 1.642 0.005 . 2 . . . . 46 . . . 7036 1
403 . 1 1 46 46 ARG HD2 H 1 3.235 0.005 . 2 . . . . 46 . . . 7036 1
404 . 1 1 46 46 ARG HD3 H 1 3.159 0.005 . 2 . . . . 46 . . . 7036 1
405 . 1 1 46 46 ARG CA C 13 53.660 0.01 . 1 . . . . 46 . . . 7036 1
406 . 1 1 46 46 ARG CB C 13 28.822 0.01 . 1 . . . . 46 . . . 7036 1
407 . 1 1 46 46 ARG CG C 13 25.991 0.01 . 1 . . . . 46 . . . 7036 1
408 . 1 1 46 46 ARG CD C 13 41.605 0.01 . 1 . . . . 46 . . . 7036 1
409 . 1 1 46 46 ARG N N 15 114.646 0.01 . 1 . . . . 46 . . . 7036 1
410 . 1 1 47 47 GLY H H 1 8.154 0.005 . 1 . . . . 47 . . . 7036 1
411 . 1 1 47 47 GLY HA2 H 1 4.215 0.005 . 2 . . . . 47 . . . 7036 1
412 . 1 1 47 47 GLY HA3 H 1 3.438 0.005 . 2 . . . . 47 . . . 7036 1
413 . 1 1 47 47 GLY CA C 13 43.800 0.01 . 1 . . . . 47 . . . 7036 1
414 . 1 1 47 47 GLY N N 15 107.990 0.01 . 1 . . . . 47 . . . 7036 1
415 . 1 1 48 48 GLN H H 1 8.200 0.005 . 1 . . . . 48 . . . 7036 1
416 . 1 1 48 48 GLN HA H 1 4.259 0.005 . 1 . . . . 48 . . . 7036 1
417 . 1 1 48 48 GLN HB2 H 1 1.922 0.005 . 2 . . . . 48 . . . 7036 1
418 . 1 1 48 48 GLN HB3 H 1 2.009 0.005 . 2 . . . . 48 . . . 7036 1
419 . 1 1 48 48 GLN HG2 H 1 2.225 0.005 . 2 . . . . 48 . . . 7036 1
420 . 1 1 48 48 GLN HG3 H 1 2.308 0.005 . 2 . . . . 48 . . . 7036 1
421 . 1 1 48 48 GLN CA C 13 53.748 0.01 . 1 . . . . 48 . . . 7036 1
422 . 1 1 48 48 GLN CB C 13 27.924 0.01 . 1 . . . . 48 . . . 7036 1
423 . 1 1 48 48 GLN CG C 13 32.671 0.01 . 1 . . . . 48 . . . 7036 1
424 . 1 1 48 48 GLN N N 15 121.087 0.01 . 1 . . . . 48 . . . 7036 1
425 . 1 1 49 49 VAL H H 1 8.330 0.005 . 1 . . . . 49 . . . 7036 1
426 . 1 1 49 49 VAL HA H 1 5.402 0.005 . 1 . . . . 49 . . . 7036 1
427 . 1 1 49 49 VAL HB H 1 1.819 0.005 . 1 . . . . 49 . . . 7036 1
428 . 1 1 49 49 VAL HG11 H 1 0.841 0.005 . 2 . . . . 49 . . . 7036 1
429 . 1 1 49 49 VAL HG12 H 1 0.841 0.005 . 2 . . . . 49 . . . 7036 1
430 . 1 1 49 49 VAL HG13 H 1 0.841 0.005 . 2 . . . . 49 . . . 7036 1
431 . 1 1 49 49 VAL HG21 H 1 0.800 0.005 . 2 . . . . 49 . . . 7036 1
432 . 1 1 49 49 VAL HG22 H 1 0.800 0.005 . 2 . . . . 49 . . . 7036 1
433 . 1 1 49 49 VAL HG23 H 1 0.800 0.005 . 2 . . . . 49 . . . 7036 1
434 . 1 1 49 49 VAL CA C 13 58.094 0.01 . 1 . . . . 49 . . . 7036 1
435 . 1 1 49 49 VAL CB C 13 32.661 0.01 . 1 . . . . 49 . . . 7036 1
436 . 1 1 49 49 VAL CG1 C 13 19.715 0.01 . 1 . . . . 49 . . . 7036 1
437 . 1 1 49 49 VAL CG2 C 13 19.715 0.01 . 1 . . . . 49 . . . 7036 1
438 . 1 1 49 49 VAL N N 15 121.195 0.01 . 1 . . . . 49 . . . 7036 1
439 . 1 1 50 50 GLY H H 1 8.871 0.005 . 1 . . . . 50 . . . 7036 1
440 . 1 1 50 50 GLY HA2 H 1 3.852 0.005 . 2 . . . . 50 . . . 7036 1
441 . 1 1 50 50 GLY HA3 H 1 4.285 0.005 . 2 . . . . 50 . . . 7036 1
442 . 1 1 50 50 GLY CA C 13 43.475 0.01 . 1 . . . . 50 . . . 7036 1
443 . 1 1 50 50 GLY N N 15 112.477 0.01 . 1 . . . . 50 . . . 7036 1
444 . 1 1 51 51 LEU H H 1 9.019 0.005 . 1 . . . . 51 . . . 7036 1
445 . 1 1 51 51 LEU HA H 1 5.180 0.005 . 1 . . . . 51 . . . 7036 1
446 . 1 1 51 51 LEU HB2 H 1 1.527 0.005 . 2 . . . . 51 . . . 7036 1
447 . 1 1 51 51 LEU HB3 H 1 1.620 0.005 . 2 . . . . 51 . . . 7036 1
448 . 1 1 51 51 LEU HG H 1 1.625 0.005 . 1 . . . . 51 . . . 7036 1
449 . 1 1 51 51 LEU HD11 H 1 0.703 0.005 . 2 . . . . 51 . . . 7036 1
450 . 1 1 51 51 LEU HD12 H 1 0.703 0.005 . 2 . . . . 51 . . . 7036 1
451 . 1 1 51 51 LEU HD13 H 1 0.703 0.005 . 2 . . . . 51 . . . 7036 1
452 . 1 1 51 51 LEU HD21 H 1 0.450 0.005 . 2 . . . . 51 . . . 7036 1
453 . 1 1 51 51 LEU HD22 H 1 0.450 0.005 . 2 . . . . 51 . . . 7036 1
454 . 1 1 51 51 LEU HD23 H 1 0.450 0.005 . 2 . . . . 51 . . . 7036 1
455 . 1 1 51 51 LEU CA C 13 53.339 0.01 . 1 . . . . 51 . . . 7036 1
456 . 1 1 51 51 LEU CB C 13 42.493 0.01 . 1 . . . . 51 . . . 7036 1
457 . 1 1 51 51 LEU CG C 13 25.401 0.01 . 1 . . . . 51 . . . 7036 1
458 . 1 1 51 51 LEU CD1 C 13 20.530 0.01 . 1 . . . . 51 . . . 7036 1
459 . 1 1 51 51 LEU CD2 C 13 23.508 0.01 . 1 . . . . 51 . . . 7036 1
460 . 1 1 51 51 LEU N N 15 119.039 0.01 . 1 . . . . 51 . . . 7036 1
461 . 1 1 52 52 VAL H H 1 9.381 0.005 . 1 . . . . 52 . . . 7036 1
462 . 1 1 52 52 VAL HA H 1 4.840 0.005 . 1 . . . . 52 . . . 7036 1
463 . 1 1 52 52 VAL HB H 1 1.972 0.005 . 1 . . . . 52 . . . 7036 1
464 . 1 1 52 52 VAL HG11 H 1 0.890 0.005 . 2 . . . . 52 . . . 7036 1
465 . 1 1 52 52 VAL HG12 H 1 0.890 0.005 . 2 . . . . 52 . . . 7036 1
466 . 1 1 52 52 VAL HG13 H 1 0.890 0.005 . 2 . . . . 52 . . . 7036 1
467 . 1 1 52 52 VAL HG21 H 1 0.667 0.005 . 2 . . . . 52 . . . 7036 1
468 . 1 1 52 52 VAL HG22 H 1 0.667 0.005 . 2 . . . . 52 . . . 7036 1
469 . 1 1 52 52 VAL HG23 H 1 0.667 0.005 . 2 . . . . 52 . . . 7036 1
470 . 1 1 52 52 VAL CA C 13 56.566 0.01 . 1 . . . . 52 . . . 7036 1
471 . 1 1 52 52 VAL CB C 13 35.295 0.01 . 1 . . . . 52 . . . 7036 1
472 . 1 1 52 52 VAL CG1 C 13 21.091 0.01 . 1 . . . . 52 . . . 7036 1
473 . 1 1 52 52 VAL CG2 C 13 19.321 0.01 . 1 . . . . 52 . . . 7036 1
474 . 1 1 52 52 VAL N N 15 119.429 0.01 . 1 . . . . 52 . . . 7036 1
475 . 1 1 53 53 PRO CA C 13 59.460 0.01 . 1 . . . . 53 . . . 7036 1
476 . 1 1 53 53 PRO CB C 13 27.200 0.01 . 1 . . . . 53 . . . 7036 1
477 . 1 1 54 54 LYS H H 1 7.820 0.005 . 1 . . . . 54 . . . 7036 1
478 . 1 1 54 54 LYS HA H 1 2.963 0.005 . 1 . . . . 54 . . . 7036 1
479 . 1 1 54 54 LYS HB2 H 1 1.230 0.005 . 2 . . . . 54 . . . 7036 1
480 . 1 1 54 54 LYS HG2 H 1 0.397 0.005 . 2 . . . . 54 . . . 7036 1
481 . 1 1 54 54 LYS HG3 H 1 0.256 0.005 . 2 . . . . 54 . . . 7036 1
482 . 1 1 54 54 LYS HD2 H 1 0.349 0.005 . 2 . . . . 54 . . . 7036 1
483 . 1 1 54 54 LYS HD3 H 1 0.520 0.005 . 2 . . . . 54 . . . 7036 1
484 . 1 1 54 54 LYS HE2 H 1 2.530 0.005 . 2 . . . . 54 . . . 7036 1
485 . 1 1 54 54 LYS HE3 H 1 2.626 0.005 . 2 . . . . 54 . . . 7036 1
486 . 1 1 54 54 LYS CA C 13 57.080 0.01 . 1 . . . . 54 . . . 7036 1
487 . 1 1 54 54 LYS CB C 13 27.654 0.01 . 1 . . . . 54 . . . 7036 1
488 . 1 1 54 54 LYS CG C 13 29.037 0.01 . 1 . . . . 54 . . . 7036 1
489 . 1 1 54 54 LYS CD C 13 21.979 0.01 . 1 . . . . 54 . . . 7036 1
490 . 1 1 54 54 LYS CE C 13 40.187 0.01 . 1 . . . . 54 . . . 7036 1
491 . 1 1 54 54 LYS N N 15 125.969 0.01 . 1 . . . . 54 . . . 7036 1
492 . 1 1 55 55 ASN H H 1 8.251 0.005 . 1 . . . . 55 . . . 7036 1
493 . 1 1 55 55 ASN HA H 1 4.568 0.005 . 1 . . . . 55 . . . 7036 1
494 . 1 1 55 55 ASN HB2 H 1 2.737 0.005 . 2 . . . . 55 . . . 7036 1
495 . 1 1 55 55 ASN HB3 H 1 2.797 0.005 . 2 . . . . 55 . . . 7036 1
496 . 1 1 55 55 ASN CA C 13 51.927 0.01 . 1 . . . . 55 . . . 7036 1
497 . 1 1 55 55 ASN CB C 13 35.133 0.01 . 1 . . . . 55 . . . 7036 1
498 . 1 1 55 55 ASN N N 15 113.313 0.01 . 1 . . . . 55 . . . 7036 1
499 . 1 1 56 56 TYR H H 1 8.010 0.005 . 1 . . . . 56 . . . 7036 1
500 . 1 1 56 56 TYR HA H 1 4.700 0.005 . 1 . . . . 56 . . . 7036 1
501 . 1 1 56 56 TYR HB2 H 1 3.546 0.005 . 2 . . . . 56 . . . 7036 1
502 . 1 1 56 56 TYR HB3 H 1 3.266 0.005 . 2 . . . . 56 . . . 7036 1
503 . 1 1 56 56 TYR CA C 13 56.383 0.01 . 1 . . . . 56 . . . 7036 1
504 . 1 1 56 56 TYR CB C 13 36.901 0.01 . 1 . . . . 56 . . . 7036 1
505 . 1 1 56 56 TYR N N 15 118.833 0.01 . 1 . . . . 56 . . . 7036 1
506 . 1 1 57 57 VAL H H 1 7.237 0.005 . 1 . . . . 57 . . . 7036 1
507 . 1 1 57 57 VAL HA H 1 5.291 0.005 . 1 . . . . 57 . . . 7036 1
508 . 1 1 57 57 VAL HB H 1 1.776 0.005 . 1 . . . . 57 . . . 7036 1
509 . 1 1 57 57 VAL HG11 H 1 0.565 0.005 . 2 . . . . 57 . . . 7036 1
510 . 1 1 57 57 VAL HG12 H 1 0.565 0.005 . 2 . . . . 57 . . . 7036 1
511 . 1 1 57 57 VAL HG13 H 1 0.565 0.005 . 2 . . . . 57 . . . 7036 1
512 . 1 1 57 57 VAL HG21 H 1 0.368 0.005 . 2 . . . . 57 . . . 7036 1
513 . 1 1 57 57 VAL HG22 H 1 0.368 0.005 . 2 . . . . 57 . . . 7036 1
514 . 1 1 57 57 VAL HG23 H 1 0.368 0.005 . 2 . . . . 57 . . . 7036 1
515 . 1 1 57 57 VAL CA C 13 56.484 0.01 . 1 . . . . 57 . . . 7036 1
516 . 1 1 57 57 VAL CB C 13 34.313 0.01 . 1 . . . . 57 . . . 7036 1
517 . 1 1 57 57 VAL CG1 C 13 16.814 0.01 . 1 . . . . 57 . . . 7036 1
518 . 1 1 57 57 VAL CG2 C 13 20.046 0.01 . 1 . . . . 57 . . . 7036 1
519 . 1 1 57 57 VAL N N 15 109.790 0.01 . 1 . . . . 57 . . . 7036 1
520 . 1 1 58 58 VAL H H 1 8.646 0.005 . 1 . . . . 58 . . . 7036 1
521 . 1 1 58 58 VAL HA H 1 4.592 0.005 . 1 . . . . 58 . . . 7036 1
522 . 1 1 58 58 VAL HB H 1 1.898 0.005 . 1 . . . . 58 . . . 7036 1
523 . 1 1 58 58 VAL HG11 H 1 0.899 0.005 . 2 . . . . 58 . . . 7036 1
524 . 1 1 58 58 VAL HG12 H 1 0.899 0.005 . 2 . . . . 58 . . . 7036 1
525 . 1 1 58 58 VAL HG13 H 1 0.899 0.005 . 2 . . . . 58 . . . 7036 1
526 . 1 1 58 58 VAL HG21 H 1 0.854 0.005 . 2 . . . . 58 . . . 7036 1
527 . 1 1 58 58 VAL HG22 H 1 0.854 0.005 . 2 . . . . 58 . . . 7036 1
528 . 1 1 58 58 VAL HG23 H 1 0.854 0.005 . 2 . . . . 58 . . . 7036 1
529 . 1 1 58 58 VAL CA C 13 57.120 0.01 . 1 . . . . 58 . . . 7036 1
530 . 1 1 58 58 VAL CB C 13 33.738 0.01 . 1 . . . . 58 . . . 7036 1
531 . 1 1 58 58 VAL CG1 C 13 19.303 0.01 . 1 . . . . 58 . . . 7036 1
532 . 1 1 58 58 VAL CG2 C 13 18.632 0.01 . 1 . . . . 58 . . . 7036 1
533 . 1 1 58 58 VAL N N 15 116.900 0.01 . 1 . . . . 58 . . . 7036 1
534 . 1 1 59 59 VAL H H 1 8.538 0.005 . 1 . . . . 59 . . . 7036 1
535 . 1 1 59 59 VAL HA H 1 4.074 0.005 . 1 . . . . 59 . . . 7036 1
536 . 1 1 59 59 VAL HB H 1 1.997 0.005 . 1 . . . . 59 . . . 7036 1
537 . 1 1 59 59 VAL HG11 H 1 1.034 0.005 . 2 . . . . 59 . . . 7036 1
538 . 1 1 59 59 VAL HG12 H 1 1.034 0.005 . 2 . . . . 59 . . . 7036 1
539 . 1 1 59 59 VAL HG13 H 1 1.034 0.005 . 2 . . . . 59 . . . 7036 1
540 . 1 1 59 59 VAL HG21 H 1 0.898 0.005 . 2 . . . . 59 . . . 7036 1
541 . 1 1 59 59 VAL HG22 H 1 0.898 0.005 . 2 . . . . 59 . . . 7036 1
542 . 1 1 59 59 VAL HG23 H 1 0.898 0.005 . 2 . . . . 59 . . . 7036 1
543 . 1 1 59 59 VAL CA C 13 61.787 0.01 . 1 . . . . 59 . . . 7036 1
544 . 1 1 59 59 VAL CB C 13 30.646 0.01 . 1 . . . . 59 . . . 7036 1
545 . 1 1 59 59 VAL CG1 C 13 20.240 0.01 . 1 . . . . 59 . . . 7036 1
546 . 1 1 59 59 VAL CG2 C 13 20.025 0.01 . 1 . . . . 59 . . . 7036 1
547 . 1 1 59 59 VAL N N 15 125.447 0.01 . 1 . . . . 59 . . . 7036 1
548 . 1 1 60 60 LEU H H 1 8.969 0.005 . 1 . . . . 60 . . . 7036 1
549 . 1 1 60 60 LEU HA H 1 4.396 0.005 . 1 . . . . 60 . . . 7036 1
550 . 1 1 60 60 LEU HB2 H 1 1.514 0.005 . 2 . . . . 60 . . . 7036 1
551 . 1 1 60 60 LEU HG H 1 1.509 0.005 . 1 . . . . 60 . . . 7036 1
552 . 1 1 60 60 LEU HD11 H 1 0.778 0.005 . 2 . . . . 60 . . . 7036 1
553 . 1 1 60 60 LEU HD12 H 1 0.778 0.005 . 2 . . . . 60 . . . 7036 1
554 . 1 1 60 60 LEU HD13 H 1 0.778 0.005 . 2 . . . . 60 . . . 7036 1
555 . 1 1 60 60 LEU HD21 H 1 0.722 0.005 . 2 . . . . 60 . . . 7036 1
556 . 1 1 60 60 LEU HD22 H 1 0.722 0.005 . 2 . . . . 60 . . . 7036 1
557 . 1 1 60 60 LEU HD23 H 1 0.722 0.005 . 2 . . . . 60 . . . 7036 1
558 . 1 1 60 60 LEU CA C 13 53.871 0.01 . 1 . . . . 60 . . . 7036 1
559 . 1 1 60 60 LEU CB C 13 41.023 0.01 . 1 . . . . 60 . . . 7036 1
560 . 1 1 60 60 LEU CG C 13 25.460 0.01 . 1 . . . . 60 . . . 7036 1
561 . 1 1 60 60 LEU CD1 C 13 23.899 0.01 . 1 . . . . 60 . . . 7036 1
562 . 1 1 60 60 LEU CD2 C 13 21.022 0.01 . 1 . . . . 60 . . . 7036 1
563 . 1 1 60 60 LEU N N 15 128.966 0.01 . 1 . . . . 60 . . . 7036 1
564 . 1 1 61 61 SER H H 1 8.009 0.005 . 1 . . . . 61 . . . 7036 1
565 . 1 1 61 61 SER HA H 1 4.184 0.005 . 1 . . . . 61 . . . 7036 1
566 . 1 1 61 61 SER HB2 H 1 3.862 0.005 . 2 . . . . 61 . . . 7036 1
567 . 1 1 61 61 SER HB3 H 1 3.800 0.005 . 2 . . . . 61 . . . 7036 1
568 . 1 1 61 61 SER CA C 13 58.088 0.01 . 1 . . . . 61 . . . 7036 1
569 . 1 1 61 61 SER CB C 13 62.919 0.01 . 1 . . . . 61 . . . 7036 1
570 . 1 1 61 61 SER N N 15 119.812 0.01 . 1 . . . . 61 . . . 7036 1
stop_
save_
########################################
# Heteronuclear T1 relaxation values #
########################################
save_T1_list_1
_Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation
_Heteronucl_T1_list.Sf_framecode T1_list_1
_Heteronucl_T1_list.Entry_ID 7036
_Heteronucl_T1_list.ID 1
_Heteronucl_T1_list.Sample_condition_list_ID 1
_Heteronucl_T1_list.Sample_condition_list_label $conditions_1
_Heteronucl_T1_list.Spectrometer_frequency_1H 800.154
_Heteronucl_T1_list.T1_coherence_type NzHz
_Heteronucl_T1_list.T1_val_units ms
_Heteronucl_T1_list.Details .
_Heteronucl_T1_list.Text_data_format .
_Heteronucl_T1_list.Text_data .
loop_
_Heteronucl_T1_experiment.Experiment_ID
_Heteronucl_T1_experiment.Experiment_name
_Heteronucl_T1_experiment.Sample_ID
_Heteronucl_T1_experiment.Sample_label
_Heteronucl_T1_experiment.Sample_state
_Heteronucl_T1_experiment.Entry_ID
_Heteronucl_T1_experiment.Heteronucl_T1_list_ID
6 T1/T2/HetNOE 1 $sample_1 . 7036 1
stop_
loop_
_T1.ID
_T1.Assembly_atom_ID
_T1.Entity_assembly_ID
_T1.Entity_ID
_T1.Comp_index_ID
_T1.Seq_ID
_T1.Comp_ID
_T1.Atom_ID
_T1.Atom_type
_T1.Atom_isotope_number
_T1.Val
_T1.Val_err
_T1.Resonance_ID
_T1.Auth_entity_assembly_ID
_T1.Auth_seq_ID
_T1.Auth_comp_ID
_T1.Auth_atom_ID
_T1.Entry_ID
_T1.Heteronucl_T1_list_ID
1 . 1 1 1 1 GLY H H 1 322.838621 . . . . . . 7036 1
2 . 1 1 2 2 SER H H 1 431.056117 . . . . . . 7036 1
3 . 1 1 3 3 HIS H H 1 426.255842 . . . . . . 7036 1
4 . 1 1 4 4 VAL H H 1 443.486992 . . . . . . 7036 1
5 . 1 1 5 5 VAL H H 1 435.611405 . . . . . . 7036 1
6 . 1 1 6 6 GLN H H 1 422.692423 . . . . . . 7036 1
7 . 1 1 7 7 THR H H 1 496.005452 . . . . . . 7036 1
8 . 1 1 9 9 TYR H H 1 470.383631 . . . . . . 7036 1
9 . 1 1 10 10 PRO H H 1 448.783579 . . . . . . 7036 1
10 . 1 1 11 11 PHE H H 1 442.015701 . . . . . . 7036 1
11 . 1 1 12 12 SER H H 1 348.979 . . . . . . 7036 1
12 . 1 1 13 13 SER H H 1 466.001219 . . . . . . 7036 1
13 . 1 1 14 14 VAL H H 1 392.523318 . . . . . . 7036 1
14 . 1 1 15 15 THR H H 1 443.793993 . . . . . . 7036 1
15 . 1 1 16 16 GLU H H 1 454.173139 . . . . . . 7036 1
16 . 1 1 17 17 GLU H H 1 410.684183 . . . . . . 7036 1
17 . 1 1 18 18 GLU H H 1 472.737682 . . . . . . 7036 1
18 . 1 1 20 20 ASN H H 1 466.366514 . . . . . . 7036 1
19 . 1 1 21 21 PHE H H 1 452.41046 . . . . . . 7036 1
20 . 1 1 22 22 GLU H H 1 440.458729 . . . . . . 7036 1
21 . 1 1 23 23 LYS H H 1 475.672969 . . . . . . 7036 1
22 . 1 1 24 24 GLY H H 1 427.822031 . . . . . . 7036 1
23 . 1 1 25 25 GLU H H 1 443.036009 . . . . . . 7036 1
24 . 1 1 26 26 THR H H 1 484.398295 . . . . . . 7036 1
25 . 1 1 27 27 MET H H 1 380.58314 . . . . . . 7036 1
26 . 1 1 28 28 GLU H H 1 472.18873 . . . . . . 7036 1
27 . 1 1 29 29 VAL H H 1 475.792231 . . . . . . 7036 1
28 . 1 1 30 30 ILE H H 1 405.455829 . . . . . . 7036 1
29 . 1 1 32 32 LYS H H 1 474.921661 . . . . . . 7036 1
30 . 1 1 33 33 PRO H H 1 461.433392 . . . . . . 7036 1
31 . 1 1 34 34 GLU H H 1 427.658681 . . . . . . 7036 1
32 . 1 1 36 36 ASP H H 1 464.553708 . . . . . . 7036 1
33 . 1 1 37 37 PRO H H 1 449.961956 . . . . . . 7036 1
34 . 1 1 38 38 GLU H H 1 465.841396 . . . . . . 7036 1
35 . 1 1 39 39 TRP H H 1 466.649619 . . . . . . 7036 1
36 . 1 1 40 40 TRP H H 1 464.640234 . . . . . . 7036 1
37 . 1 1 41 41 LYS H H 1 453.939127 . . . . . . 7036 1
38 . 1 1 42 42 CYS H H 1 450.062506 . . . . . . 7036 1
39 . 1 1 43 43 LYS H H 1 394.151378 . . . . . . 7036 1
40 . 1 1 44 44 ASN H H 1 471.694178 . . . . . . 7036 1
41 . 1 1 45 45 ALA H H 1 447.259282 . . . . . . 7036 1
42 . 1 1 46 46 ARG H H 1 469.960917 . . . . . . 7036 1
43 . 1 1 47 47 GLY H H 1 308.219395 . . . . . . 7036 1
44 . 1 1 48 48 GLN H H 1 433.273828 . . . . . . 7036 1
45 . 1 1 49 49 VAL H H 1 454.113939 . . . . . . 7036 1
46 . 1 1 50 50 GLY H H 1 466.390937 . . . . . . 7036 1
47 . 1 1 52 52 VAL H H 1 428.930903 . . . . . . 7036 1
48 . 1 1 53 53 PRO H H 1 432.737583 . . . . . . 7036 1
49 . 1 1 54 54 LYS H H 1 437.089491 . . . . . . 7036 1
50 . 1 1 55 55 ASN H H 1 397.629435 . . . . . . 7036 1
51 . 1 1 56 56 TYR H H 1 446.694962 . . . . . . 7036 1
52 . 1 1 57 57 VAL H H 1 461.838765 . . . . . . 7036 1
53 . 1 1 58 58 VAL H H 1 441.805229 . . . . . . 7036 1
54 . 1 1 59 59 VAL H H 1 318.821132 . . . . . . 7036 1
stop_
save_
########################################
# Heteronuclear T2 relaxation values #
########################################
save_T2_list_1
_Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation
_Heteronucl_T2_list.Sf_framecode T2_list_1
_Heteronucl_T2_list.Entry_ID 7036
_Heteronucl_T2_list.ID 1
_Heteronucl_T2_list.Sample_condition_list_ID 1
_Heteronucl_T2_list.Sample_condition_list_label $conditions_1
_Heteronucl_T2_list.Temp_calibration_method .
_Heteronucl_T2_list.Temp_control_method .
_Heteronucl_T2_list.Spectrometer_frequency_1H 800.154
_Heteronucl_T2_list.T2_coherence_type NzHz
_Heteronucl_T2_list.T2_val_units ms
_Heteronucl_T2_list.Rex_units .
_Heteronucl_T2_list.Details .
_Heteronucl_T2_list.Text_data_format .
_Heteronucl_T2_list.Text_data .
loop_
_Heteronucl_T2_experiment.Experiment_ID
_Heteronucl_T2_experiment.Experiment_name
_Heteronucl_T2_experiment.Sample_ID
_Heteronucl_T2_experiment.Sample_label
_Heteronucl_T2_experiment.Sample_state
_Heteronucl_T2_experiment.Entry_ID
_Heteronucl_T2_experiment.Heteronucl_T2_list_ID
6 T1/T2/HetNOE 1 $sample_1 . 7036 1
stop_
loop_
_T2.ID
_T2.Assembly_atom_ID
_T2.Entity_assembly_ID
_T2.Entity_ID
_T2.Comp_index_ID
_T2.Seq_ID
_T2.Comp_ID
_T2.Atom_ID
_T2.Atom_type
_T2.Atom_isotope_number
_T2.T2_val
_T2.T2_val_err
_T2.Rex_val
_T2.Rex_err
_T2.Resonance_ID
_T2.Auth_entity_assembly_ID
_T2.Auth_seq_ID
_T2.Auth_comp_ID
_T2.Auth_atom_ID
_T2.Entry_ID
_T2.Heteronucl_T2_list_ID
1 . 1 1 1 1 GLY H H 1 70.97935 . . . . . . . . 7036 1
2 . 1 1 2 2 SER H H 1 64.612597 . . . . . . . . 7036 1
3 . 1 1 3 3 HIS H H 1 58.903746 . . . . . . . . 7036 1
4 . 1 1 4 4 VAL H H 1 62.073903 . . . . . . . . 7036 1
5 . 1 1 5 5 VAL H H 1 61.350218 . . . . . . . . 7036 1
6 . 1 1 6 6 GLN H H 1 61.36825 . . . . . . . . 7036 1
7 . 1 1 7 7 THR H H 1 60.970097 . . . . . . . . 7036 1
8 . 1 1 9 9 TYR H H 1 58.242924 . . . . . . . . 7036 1
9 . 1 1 10 10 PRO H H 1 60.086626 . . . . . . . . 7036 1
10 . 1 1 11 11 PHE H H 1 62.547301 . . . . . . . . 7036 1
11 . 1 1 12 12 SER H H 1 67.491121 . . . . . . . . 7036 1
12 . 1 1 13 13 SER H H 1 41.976961 . . . . . . . . 7036 1
13 . 1 1 14 14 VAL H H 1 46.166291 . . . . . . . . 7036 1
14 . 1 1 15 15 THR H H 1 61.184748 . . . . . . . . 7036 1
15 . 1 1 16 16 GLU H H 1 55.23508 . . . . . . . . 7036 1
16 . 1 1 17 17 GLU H H 1 75.925159 . . . . . . . . 7036 1
17 . 1 1 18 18 GLU H H 1 67.974791 . . . . . . . . 7036 1
18 . 1 1 20 20 ASN H H 1 59.205471 . . . . . . . . 7036 1
19 . 1 1 21 21 PHE H H 1 61.506766 . . . . . . . . 7036 1
20 . 1 1 22 22 GLU H H 1 61.667443 . . . . . . . . 7036 1
21 . 1 1 23 23 LYS H H 1 54.441276 . . . . . . . . 7036 1
22 . 1 1 24 24 GLY H H 1 56.933856 . . . . . . . . 7036 1
23 . 1 1 25 25 GLU H H 1 59.654949 . . . . . . . . 7036 1
24 . 1 1 26 26 THR H H 1 63.341727 . . . . . . . . 7036 1
25 . 1 1 27 27 MET H H 1 50.309675 . . . . . . . . 7036 1
26 . 1 1 28 28 GLU H H 1 57.686435 . . . . . . . . 7036 1
27 . 1 1 29 29 VAL H H 1 51.463253 . . . . . . . . 7036 1
28 . 1 1 30 30 ILE H H 1 66.506194 . . . . . . . . 7036 1
29 . 1 1 32 32 LYS H H 1 58.917685 . . . . . . . . 7036 1
30 . 1 1 33 33 PRO H H 1 54.809594 . . . . . . . . 7036 1
31 . 1 1 34 34 GLU H H 1 50.200625 . . . . . . . . 7036 1
32 . 1 1 36 36 ASP H H 1 63.771244 . . . . . . . . 7036 1
33 . 1 1 37 37 PRO H H 1 88.323449 . . . . . . . . 7036 1
34 . 1 1 38 38 GLU H H 1 59.10526 . . . . . . . . 7036 1
35 . 1 1 39 39 TRP H H 1 61.564836 . . . . . . . . 7036 1
36 . 1 1 40 40 TRP H H 1 54.498173 . . . . . . . . 7036 1
37 . 1 1 41 41 LYS H H 1 59.665579 . . . . . . . . 7036 1
38 . 1 1 42 42 CYS H H 1 59.866319 . . . . . . . . 7036 1
39 . 1 1 43 43 LYS H H 1 56.692963 . . . . . . . . 7036 1
40 . 1 1 44 44 ASN H H 1 65.279683 . . . . . . . . 7036 1
41 . 1 1 45 45 ALA H H 1 77.602635 . . . . . . . . 7036 1
42 . 1 1 46 46 ARG H H 1 69.67185 . . . . . . . . 7036 1
43 . 1 1 47 47 GLY H H 1 115.789823 . . . . . . . . 7036 1
44 . 1 1 48 48 GLN H H 1 61.197133 . . . . . . . . 7036 1
45 . 1 1 49 49 VAL H H 1 54.292422 . . . . . . . . 7036 1
46 . 1 1 50 50 GLY H H 1 56.589351 . . . . . . . . 7036 1
47 . 1 1 52 52 VAL H H 1 57.583902 . . . . . . . . 7036 1
48 . 1 1 53 53 PRO H H 1 57.022756 . . . . . . . . 7036 1
49 . 1 1 54 54 LYS H H 1 54.666938 . . . . . . . . 7036 1
50 . 1 1 55 55 ASN H H 1 65.135371 . . . . . . . . 7036 1
51 . 1 1 56 56 TYR H H 1 60.138732 . . . . . . . . 7036 1
52 . 1 1 57 57 VAL H H 1 70.197712 . . . . . . . . 7036 1
53 . 1 1 58 58 VAL H H 1 73.075929 . . . . . . . . 7036 1
54 . 1 1 59 59 VAL H H 1 156.605697 . . . . . . . . 7036 1
stop_
save_