data_16150
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16150
_Entry.Title
;
NMR assignment of jerdostatin mutant R24K from Trimeresurus jerdonii
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2009-01-30
_Entry.Accession_date 2009-01-30
_Entry.Last_release_date 2015-07-24
_Entry.Original_release_date 2015-07-24
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.81
_Entry.Original_NMR_STAR_version 3.0.9.13
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Rodrigo Carbajo . J. . 16150
2 Libia Sanz . . . 16150
3 Silvia Mosulen . . . 16150
4 'Juan Jose' Calvete . . . 16150
5 Antonio Pineda-Lucena . . . 16150
stop_
loop_
_SG_project.SG_project_ID
_SG_project.Project_name
_SG_project.Full_name_of_center
_SG_project.Initial_of_center
_SG_project.Entry_ID
1 'not applicable' 'not applicable' . 16150
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
disintegrins . 16150
venom . 16150
viper . 16150
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 16150
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 119 16150
'15N chemical shifts' 46 16150
'1H chemical shifts' 272 16150
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2014-05-16 2009-01-30 update BMRB 'update entry citation' 16150
1 . . 2012-08-07 2009-01-30 original author 'original release' 16150
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 16136 'NMR data of wild type jerdostatin' 16150
PDB 2W9U 'BMRB Entry Tracking System' 16150
PDB 2w9o 'Coordinates of wild type jerdostatin' 16150
PDB 2w9v 'Coordinates of jerdostatin with deletion of residues N45G46' 16150
PDB 2w9w 'Coordinates of jerdostatin mutant R24K with deletion of residues N45G46' 16150
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 16150
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 21656569
_Citation.Full_citation .
_Citation.Title
;
NMR structure and dynamics of recombinant wild type and mutated jerdostatin, a selective inhibitor of integrin 11.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Proteins
_Citation.Journal_name_full Proteins
_Citation.Journal_volume 79
_Citation.Journal_issue 8
_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 2530
_Citation.Page_last 2542
_Citation.Year 2011
_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 Rodrigo Carbajo . J. . 16150 1
2 Libia Sanz . . . 16150 1
3 Silvia Mosulen . . . 16150 1
4 Alicia Perez . . . 16150 1
5 Cezary Marcinkiewicz . . . 16150 1
6 Antonio Pineda-Lucena . . . 16150 1
7 Juan Calvete . J. . 16150 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
disintegrins 16150 1
venom 16150 1
viper 16150 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 16150
_Assembly.ID 1
_Assembly.Name 'jerdostatin R24K'
_Assembly.BMRB_code .
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'jerdostatin R24K' 1 $jerdostatin_R24K A . yes native no no . . . 16150 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 13 13 SG . . . . . . . . . . 16150 1
2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 16150 1
3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 16150 1
4 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 16150 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 2w9u . . 'solution NMR' . 'Coordinates for this deposition' . 16150 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_jerdostatin_R24K
_Entity.Sf_category entity
_Entity.Sf_framecode jerdostatin_R24K
_Entity.Entry_ID 16150
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name jerdostatin_R24K
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
AMDCTTGPCCRQCKLKPAGT
TCWKTSVSSHYCTGRSCECP
SYPGNG
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details 'Residues 1-3 (AMD) are a cloning artifact'
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 46
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation Arg24Lys
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date 2015-11-25
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 yes UNP Q7ZZM2 . "Short disintegrin jerdostatin" . . . . . . . . . . . . . . 16150 1
2 no BMRB 16136 . jerdostatin . . . . . 100.00 46 97.83 100.00 3.60e-23 . . . . 16150 1
3 no BMRB 16151 . jerdostatin_-N45G46 . . . . . 95.65 44 97.73 100.00 1.84e-21 . . . . 16150 1
4 no BMRB 16152 . jerdostatin_R24K_-N45G46 . . . . . 95.65 44 100.00 100.00 8.44e-22 . . . . 16150 1
5 no PDB 2W9O . "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii" . . . . . 100.00 46 97.83 100.00 3.60e-23 . . . . 16150 1
6 no PDB 2W9U . "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii" . . . . . 100.00 46 100.00 100.00 1.65e-23 . . . . 16150 1
7 no PDB 2W9V . "Solution Structure Of Jerdostatin From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" . . . . . 95.65 44 97.73 100.00 1.84e-21 . . . . 16150 1
8 no PDB 2W9W . "Solution Structure Of Jerdostatin Mutant R24k From Trimeresurus Jerdonii With End C-Terminal Residues N45g46 Deleted" . . . . . 95.65 44 100.00 100.00 8.44e-22 . . . . 16150 1
9 no EMBL CAJ34936 . "disintegrin CV-short precursor [Cerastes vipera]" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1
10 no EMBL CAK12627 . "RTS-containing short disintegrin ML-G3 precursor [Macrovipera lebetina transmediterranea]" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1
11 no EMBL CAL18287 . "RTS-containing short disintegrin [Echis ocellatus]" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1
12 no GB AAP20878 . "jerdostatin [Protobothrops jerdonii]" . . . . . 93.48 110 97.67 100.00 1.81e-21 . . . . 16150 1
13 no SP Q3BK17 . "RecName: Full=Disintegrin CV; AltName: Full=Disintegrin CV-short" . . . . . 93.48 43 97.67 100.00 1.97e-20 . . . . 16150 1
14 no SP Q7ZZM2 . "RecName: Full=Disintegrin jerdostatin; Flags: Precursor" . . . . . 93.48 110 97.67 100.00 1.81e-21 . . . . 16150 1
stop_
loop_
_Entity_biological_function.Biological_function
_Entity_biological_function.Entry_ID
_Entity_biological_function.Entity_ID
;
Inhibits the adhesion of alpha-1/beta-1-K562 (ITGA1/ITGB1) cells to collagen IV.
Does not show inhibitory activity toward other integrins, including
alpha-IIb/beta-3 (ITGA2B/ITGB3), alpha-v/beta-3 (ITGAV/ITGB3), alpha-2/beta-1
(ITGA2/ITGB1), alpha-5/beta-1 (ITGA5/ITGB1), alpha-4/beta-1 (ITGA4/ITGB1),
alpha-6/beta-1 (ITGA6/ITGB1), and alpha-9/beta-1 (ITGA9/ITGB1).
;
16150
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 . ALA . 16150 1
2 . MET . 16150 1
3 . ASP . 16150 1
4 . CYS . 16150 1
5 . THR . 16150 1
6 . THR . 16150 1
7 . GLY . 16150 1
8 . PRO . 16150 1
9 . CYS . 16150 1
10 . CYS . 16150 1
11 . ARG . 16150 1
12 . GLN . 16150 1
13 . CYS . 16150 1
14 . LYS . 16150 1
15 . LEU . 16150 1
16 . LYS . 16150 1
17 . PRO . 16150 1
18 . ALA . 16150 1
19 . GLY . 16150 1
20 . THR . 16150 1
21 . THR . 16150 1
22 . CYS . 16150 1
23 . TRP . 16150 1
24 . LYS . 16150 1
25 . THR . 16150 1
26 . SER . 16150 1
27 . VAL . 16150 1
28 . SER . 16150 1
29 . SER . 16150 1
30 . HIS . 16150 1
31 . TYR . 16150 1
32 . CYS . 16150 1
33 . THR . 16150 1
34 . GLY . 16150 1
35 . ARG . 16150 1
36 . SER . 16150 1
37 . CYS . 16150 1
38 . GLU . 16150 1
39 . CYS . 16150 1
40 . PRO . 16150 1
41 . SER . 16150 1
42 . TYR . 16150 1
43 . PRO . 16150 1
44 . GLY . 16150 1
45 . ASN . 16150 1
46 . GLY . 16150 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
. ALA 1 1 16150 1
. MET 2 2 16150 1
. ASP 3 3 16150 1
. CYS 4 4 16150 1
. THR 5 5 16150 1
. THR 6 6 16150 1
. GLY 7 7 16150 1
. PRO 8 8 16150 1
. CYS 9 9 16150 1
. CYS 10 10 16150 1
. ARG 11 11 16150 1
. GLN 12 12 16150 1
. CYS 13 13 16150 1
. LYS 14 14 16150 1
. LEU 15 15 16150 1
. LYS 16 16 16150 1
. PRO 17 17 16150 1
. ALA 18 18 16150 1
. GLY 19 19 16150 1
. THR 20 20 16150 1
. THR 21 21 16150 1
. CYS 22 22 16150 1
. TRP 23 23 16150 1
. LYS 24 24 16150 1
. THR 25 25 16150 1
. SER 26 26 16150 1
. VAL 27 27 16150 1
. SER 28 28 16150 1
. SER 29 29 16150 1
. HIS 30 30 16150 1
. TYR 31 31 16150 1
. CYS 32 32 16150 1
. THR 33 33 16150 1
. GLY 34 34 16150 1
. ARG 35 35 16150 1
. SER 36 36 16150 1
. CYS 37 37 16150 1
. GLU 38 38 16150 1
. CYS 39 39 16150 1
. PRO 40 40 16150 1
. SER 41 41 16150 1
. TYR 42 42 16150 1
. PRO 43 43 16150 1
. GLY 44 44 16150 1
. ASN 45 45 16150 1
. GLY 46 46 16150 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 16150
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $jerdostatin_R24K . 135726 organism . 'Trimeresurus jerdonii' snake . . Eukaryota Metazoa Trimeresurus jerdonii . . . . . . . . . . . . . 16150 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 16150
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $jerdostatin_R24K . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET-32a . . . 16150 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 16150
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'jerdostatin R24K' '[U-100% 15N]' . . 1 $jerdostatin_R24K . . 0.5 . . mM . . . . 16150 1
2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16150 1
3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16150 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 16150
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0 . M 16150 1
pH 4.5 . pH 16150 1
pressure 1.0 . atm 16150 1
temperature 300 . K 16150 1
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Software.Sf_category software
_Software.Sf_framecode SPARKY
_Software.Entry_ID 16150
_Software.ID 1
_Software.Name SPARKY
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 16150 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 16150 1
stop_
save_
save_TOPSPIN
_Software.Sf_category software
_Software.Sf_framecode TOPSPIN
_Software.Entry_ID 16150
_Software.ID 2
_Software.Name TOPSPIN
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 16150 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 16150 2
processing 16150 2
stop_
save_
save_CNS
_Software.Sf_category software
_Software.Sf_framecode CNS
_Software.Entry_ID 16150
_Software.ID 3
_Software.Name CNS
_Software.Version .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16150 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure solution' 16150 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 16150
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 16150
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 16150
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 600 . . . 16150 1
2 spectrometer_2 Bruker Avance . 700 . . . 16150 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 16150
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16150 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16150 1
3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16150 1
4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16150 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference_1
_Chem_shift_reference.Entry_ID 16150
_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 0.00 . indirect 0.251449530 . . . . . . . . . 16150 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16150 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16150 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1
_Assigned_chem_shift_list.Entry_ID 16150
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 16150 1
2 '2D 1H-13C HSQC' . . . 16150 1
3 '2D 1H-1H NOESY' . . . 16150 1
4 '2D 1H-1H TOCSY' . . . 16150 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 ALA HA H 1 4.07 0.01 . 1 . . . . 1 ALA HA . 16150 1
2 . 1 1 1 1 ALA HB1 H 1 1.51 0.01 . 1 . . . . 1 ALA HB1 . 16150 1
3 . 1 1 1 1 ALA HB2 H 1 1.51 0.01 . 1 . . . . 1 ALA HB2 . 16150 1
4 . 1 1 1 1 ALA HB3 H 1 1.51 0.01 . 1 . . . . 1 ALA HB3 . 16150 1
5 . 1 1 1 1 ALA CA C 13 51.6 0.1 . 1 . . . . 1 ALA CA . 16150 1
6 . 1 1 1 1 ALA CB C 13 19.2 0.1 . 1 . . . . 1 ALA CB . 16150 1
7 . 1 1 2 2 MET H H 1 8.66 0.01 . 1 . . . . 2 MET H . 16150 1
8 . 1 1 2 2 MET HA H 1 4.47 0.01 . 1 . . . . 2 MET HA . 16150 1
9 . 1 1 2 2 MET HB2 H 1 1.98 0.01 . 2 . . . . 2 MET HB2 . 16150 1
10 . 1 1 2 2 MET HB3 H 1 2.08 0.01 . 2 . . . . 2 MET HB3 . 16150 1
11 . 1 1 2 2 MET HE1 H 1 2.07 0.01 . 1 . . . . 2 MET HE1 . 16150 1
12 . 1 1 2 2 MET HE2 H 1 2.07 0.01 . 1 . . . . 2 MET HE2 . 16150 1
13 . 1 1 2 2 MET HE3 H 1 2.07 0.01 . 1 . . . . 2 MET HE3 . 16150 1
14 . 1 1 2 2 MET HG2 H 1 2.55 0.01 . 1 . . . . 2 MET HG2 . 16150 1
15 . 1 1 2 2 MET HG3 H 1 2.55 0.01 . 1 . . . . 2 MET HG3 . 16150 1
16 . 1 1 2 2 MET CA C 13 55.4 0.1 . 1 . . . . 2 MET CA . 16150 1
17 . 1 1 2 2 MET CB C 13 32.9 0.1 . 1 . . . . 2 MET CB . 16150 1
18 . 1 1 2 2 MET CE C 13 16.9 0.1 . 1 . . . . 2 MET CE . 16150 1
19 . 1 1 2 2 MET CG C 13 31.9 0.1 . 1 . . . . 2 MET CG . 16150 1
20 . 1 1 2 2 MET N N 15 119.9 0.1 . 1 . . . . 2 MET N . 16150 1
21 . 1 1 3 3 ASP H H 1 8.53 0.01 . 1 . . . . 3 ASP H . 16150 1
22 . 1 1 3 3 ASP HA H 1 4.61 0.01 . 1 . . . . 3 ASP HA . 16150 1
23 . 1 1 3 3 ASP HB2 H 1 2.62 0.01 . 2 . . . . 3 ASP HB2 . 16150 1
24 . 1 1 3 3 ASP HB3 H 1 2.72 0.01 . 2 . . . . 3 ASP HB3 . 16150 1
25 . 1 1 3 3 ASP CA C 13 54.0 0.1 . 1 . . . . 3 ASP CA . 16150 1
26 . 1 1 3 3 ASP CB C 13 40.6 0.1 . 1 . . . . 3 ASP CB . 16150 1
27 . 1 1 3 3 ASP N N 15 122.3 0.1 . 1 . . . . 3 ASP N . 16150 1
28 . 1 1 4 4 CYS H H 1 8.18 0.01 . 1 . . . . 4 CYS H . 16150 1
29 . 1 1 4 4 CYS HA H 1 4.79 0.01 . 1 . . . . 4 CYS HA . 16150 1
30 . 1 1 4 4 CYS HB2 H 1 3.23 0.01 . 1 . . . . 4 CYS HB2 . 16150 1
31 . 1 1 4 4 CYS CA C 13 55.8 0.1 . 1 . . . . 4 CYS CA . 16150 1
32 . 1 1 4 4 CYS CB C 13 44.2 0.1 . 1 . . . . 4 CYS CB . 16150 1
33 . 1 1 4 4 CYS N N 15 118.8 0.1 . 1 . . . . 4 CYS N . 16150 1
34 . 1 1 5 5 THR H H 1 8.38 0.01 . 1 . . . . 5 THR H . 16150 1
35 . 1 1 5 5 THR HA H 1 4.26 0.01 . 1 . . . . 5 THR HA . 16150 1
36 . 1 1 5 5 THR HB H 1 4.03 0.01 . 1 . . . . 5 THR HB . 16150 1
37 . 1 1 5 5 THR HG21 H 1 1.21 0.01 . 1 . . . . 5 THR HG21 . 16150 1
38 . 1 1 5 5 THR HG22 H 1 1.21 0.01 . 1 . . . . 5 THR HG22 . 16150 1
39 . 1 1 5 5 THR HG23 H 1 1.21 0.01 . 1 . . . . 5 THR HG23 . 16150 1
40 . 1 1 5 5 THR CA C 13 62.5 0.1 . 1 . . . . 5 THR CA . 16150 1
41 . 1 1 5 5 THR CB C 13 69.1 0.1 . 1 . . . . 5 THR CB . 16150 1
42 . 1 1 5 5 THR CG2 C 13 22.0 0.1 . 1 . . . . 5 THR CG2 . 16150 1
43 . 1 1 5 5 THR N N 15 119.8 0.1 . 1 . . . . 5 THR N . 16150 1
44 . 1 1 6 6 THR H H 1 8.23 0.01 . 1 . . . . 6 THR H . 16150 1
45 . 1 1 6 6 THR HA H 1 4.59 0.01 . 1 . . . . 6 THR HA . 16150 1
46 . 1 1 6 6 THR HB H 1 4.16 0.01 . 1 . . . . 6 THR HB . 16150 1
47 . 1 1 6 6 THR HG21 H 1 1.15 0.01 . 1 . . . . 6 THR HG21 . 16150 1
48 . 1 1 6 6 THR HG22 H 1 1.15 0.01 . 1 . . . . 6 THR HG22 . 16150 1
49 . 1 1 6 6 THR HG23 H 1 1.15 0.01 . 1 . . . . 6 THR HG23 . 16150 1
50 . 1 1 6 6 THR CA C 13 64.7 0.1 . 1 . . . . 6 THR CA . 16150 1
51 . 1 1 6 6 THR CB C 13 70.8 0.1 . 1 . . . . 6 THR CB . 16150 1
52 . 1 1 6 6 THR CG2 C 13 21.0 0.1 . 1 . . . . 6 THR CG2 . 16150 1
53 . 1 1 6 6 THR N N 15 116.4 0.1 . 1 . . . . 6 THR N . 16150 1
54 . 1 1 7 7 GLY H H 1 8.24 0.01 . 1 . . . . 7 GLY H . 16150 1
55 . 1 1 7 7 GLY HA2 H 1 4.08 0.01 . 2 . . . . 7 GLY HA2 . 16150 1
56 . 1 1 7 7 GLY HA3 H 1 4.19 0.01 . 2 . . . . 7 GLY HA3 . 16150 1
57 . 1 1 7 7 GLY CA C 13 45.5 0.1 . 1 . . . . 7 GLY CA . 16150 1
58 . 1 1 7 7 GLY N N 15 108.9 0.1 . 1 . . . . 7 GLY N . 16150 1
59 . 1 1 8 8 PRO HA H 1 4.59 0.01 . 1 . . . . 8 PRO HA . 16150 1
60 . 1 1 8 8 PRO HB2 H 1 1.92 0.01 . 2 . . . . 8 PRO HB2 . 16150 1
61 . 1 1 8 8 PRO HB3 H 1 2.56 0.01 . 2 . . . . 8 PRO HB3 . 16150 1
62 . 1 1 8 8 PRO HD2 H 1 3.67 0.01 . 2 . . . . 8 PRO HD2 . 16150 1
63 . 1 1 8 8 PRO HD3 H 1 3.79 0.01 . 2 . . . . 8 PRO HD3 . 16150 1
64 . 1 1 8 8 PRO HG2 H 1 2.00 0.01 . 2 . . . . 8 PRO HG2 . 16150 1
65 . 1 1 8 8 PRO HG3 H 1 2.14 0.01 . 2 . . . . 8 PRO HG3 . 16150 1
66 . 1 1 8 8 PRO CA C 13 60.4 0.1 . 1 . . . . 8 PRO CA . 16150 1
67 . 1 1 8 8 PRO CB C 13 33.2 0.1 . 1 . . . . 8 PRO CB . 16150 1
68 . 1 1 8 8 PRO CD C 13 49.7 0.1 . 1 . . . . 8 PRO CD . 16150 1
69 . 1 1 8 8 PRO CG C 13 28.1 0.1 . 1 . . . . 8 PRO CG . 16150 1
70 . 1 1 9 9 CYS H H 1 8.63 0.01 . 1 . . . . 9 CYS H . 16150 1
71 . 1 1 9 9 CYS HA H 1 4.81 0.01 . 1 . . . . 9 CYS HA . 16150 1
72 . 1 1 9 9 CYS HB2 H 1 2.52 0.01 . 2 . . . . 9 CYS HB2 . 16150 1
73 . 1 1 9 9 CYS HB3 H 1 3.84 0.01 . 2 . . . . 9 CYS HB3 . 16150 1
74 . 1 1 9 9 CYS CA C 13 56.1 0.1 . 1 . . . . 9 CYS CA . 16150 1
75 . 1 1 9 9 CYS CB C 13 40.8 0.1 . 1 . . . . 9 CYS CB . 16150 1
76 . 1 1 9 9 CYS N N 15 112.8 0.1 . 1 . . . . 9 CYS N . 16150 1
77 . 1 1 10 10 CYS H H 1 8.26 0.01 . 1 . . . . 10 CYS H . 16150 1
78 . 1 1 10 10 CYS HA H 1 5.09 0.01 . 1 . . . . 10 CYS HA . 16150 1
79 . 1 1 10 10 CYS HB2 H 1 2.46 0.01 . 2 . . . . 10 CYS HB2 . 16150 1
80 . 1 1 10 10 CYS HB3 H 1 3.41 0.01 . 2 . . . . 10 CYS HB3 . 16150 1
81 . 1 1 10 10 CYS CA C 13 54.4 0.1 . 1 . . . . 10 CYS CA . 16150 1
82 . 1 1 10 10 CYS CB C 13 48.6 0.1 . 1 . . . . 10 CYS CB . 16150 1
83 . 1 1 10 10 CYS N N 15 118.3 0.1 . 1 . . . . 10 CYS N . 16150 1
84 . 1 1 11 11 ARG H H 1 8.95 0.01 . 1 . . . . 11 ARG H . 16150 1
85 . 1 1 11 11 ARG HA H 1 4.53 0.01 . 1 . . . . 11 ARG HA . 16150 1
86 . 1 1 11 11 ARG HB2 H 1 1.60 0.01 . 2 . . . . 11 ARG HB2 . 16150 1
87 . 1 1 11 11 ARG HB3 H 1 1.73 0.01 . 2 . . . . 11 ARG HB3 . 16150 1
88 . 1 1 11 11 ARG HD2 H 1 3.20 0.01 . 1 . . . . 11 ARG HD2 . 16150 1
89 . 1 1 11 11 ARG HD3 H 1 3.20 0.01 . 1 . . . . 11 ARG HD3 . 16150 1
90 . 1 1 11 11 ARG HE H 1 7.30 0.01 . 1 . . . . 11 ARG HE . 16150 1
91 . 1 1 11 11 ARG HG2 H 1 1.41 0.01 . 2 . . . . 11 ARG HG2 . 16150 1
92 . 1 1 11 11 ARG HG3 H 1 1.65 0.01 . 2 . . . . 11 ARG HG3 . 16150 1
93 . 1 1 11 11 ARG CA C 13 55.6 0.1 . 1 . . . . 11 ARG CA . 16150 1
94 . 1 1 11 11 ARG CB C 13 32.0 0.1 . 1 . . . . 11 ARG CB . 16150 1
95 . 1 1 11 11 ARG CD C 13 43.2 0.1 . 1 . . . . 11 ARG CD . 16150 1
96 . 1 1 11 11 ARG CG C 13 27.2 0.1 . 1 . . . . 11 ARG CG . 16150 1
97 . 1 1 11 11 ARG N N 15 122.0 0.1 . 1 . . . . 11 ARG N . 16150 1
98 . 1 1 11 11 ARG NE N 15 109.4 0.1 . 1 . . . . 11 ARG NE . 16150 1
99 . 1 1 12 12 GLN H H 1 9.62 0.01 . 1 . . . . 12 GLN H . 16150 1
100 . 1 1 12 12 GLN HA H 1 3.85 0.01 . 1 . . . . 12 GLN HA . 16150 1
101 . 1 1 12 12 GLN HB2 H 1 2.07 0.01 . 2 . . . . 12 GLN HB2 . 16150 1
102 . 1 1 12 12 GLN HB3 H 1 2.21 0.01 . 2 . . . . 12 GLN HB3 . 16150 1
103 . 1 1 12 12 GLN HE21 H 1 6.84 0.01 . 2 . . . . 12 GLN HE21 . 16150 1
104 . 1 1 12 12 GLN HE22 H 1 7.51 0.01 . 2 . . . . 12 GLN HE22 . 16150 1
105 . 1 1 12 12 GLN HG2 H 1 2.28 0.01 . 2 . . . . 12 GLN HG2 . 16150 1
106 . 1 1 12 12 GLN HG3 H 1 2.36 0.01 . 2 . . . . 12 GLN HG3 . 16150 1
107 . 1 1 12 12 GLN CA C 13 57.6 0.1 . 1 . . . . 12 GLN CA . 16150 1
108 . 1 1 12 12 GLN CB C 13 26.5 0.1 . 1 . . . . 12 GLN CB . 16150 1
109 . 1 1 12 12 GLN CG C 13 34.4 0.1 . 1 . . . . 12 GLN CG . 16150 1
110 . 1 1 12 12 GLN N N 15 126.9 0.1 . 1 . . . . 12 GLN N . 16150 1
111 . 1 1 12 12 GLN NE2 N 15 112.1 0.1 . 1 . . . . 12 GLN NE2 . 16150 1
112 . 1 1 13 13 CYS H H 1 8.73 0.01 . 1 . . . . 13 CYS H . 16150 1
113 . 1 1 13 13 CYS HA H 1 3.53 0.01 . 1 . . . . 13 CYS HA . 16150 1
114 . 1 1 13 13 CYS HB2 H 1 3.28 0.01 . 2 . . . . 13 CYS HB2 . 16150 1
115 . 1 1 13 13 CYS HB3 H 1 3.35 0.01 . 2 . . . . 13 CYS HB3 . 16150 1
116 . 1 1 13 13 CYS N N 15 108.3 0.1 . 1 . . . . 13 CYS N . 16150 1
117 . 1 1 14 14 LYS H H 1 7.98 0.01 . 1 . . . . 14 LYS H . 16150 1
118 . 1 1 14 14 LYS HA H 1 4.58 0.01 . 1 . . . . 14 LYS HA . 16150 1
119 . 1 1 14 14 LYS HB2 H 1 1.82 0.01 . 1 . . . . 14 LYS HB2 . 16150 1
120 . 1 1 14 14 LYS HB3 H 1 1.82 0.01 . 1 . . . . 14 LYS HB3 . 16150 1
121 . 1 1 14 14 LYS HD2 H 1 1.67 0.01 . 1 . . . . 14 LYS HD2 . 16150 1
122 . 1 1 14 14 LYS HD3 H 1 1.67 0.01 . 1 . . . . 14 LYS HD3 . 16150 1
123 . 1 1 14 14 LYS HE2 H 1 2.99 0.01 . 1 . . . . 14 LYS HE2 . 16150 1
124 . 1 1 14 14 LYS HE3 H 1 2.99 0.01 . 1 . . . . 14 LYS HE3 . 16150 1
125 . 1 1 14 14 LYS HG2 H 1 1.40 0.01 . 2 . . . . 14 LYS HG2 . 16150 1
126 . 1 1 14 14 LYS HG3 H 1 1.46 0.01 . 2 . . . . 14 LYS HG3 . 16150 1
127 . 1 1 14 14 LYS CA C 13 54.7 0.1 . 1 . . . . 14 LYS CA . 16150 1
128 . 1 1 14 14 LYS CB C 13 33.8 0.1 . 1 . . . . 14 LYS CB . 16150 1
129 . 1 1 14 14 LYS CD C 13 28.7 0.1 . 1 . . . . 14 LYS CD . 16150 1
130 . 1 1 14 14 LYS CE C 13 42.0 0.1 . 1 . . . . 14 LYS CE . 16150 1
131 . 1 1 14 14 LYS CG C 13 24.7 0.1 . 1 . . . . 14 LYS CG . 16150 1
132 . 1 1 14 14 LYS N N 15 121.0 0.1 . 1 . . . . 14 LYS N . 16150 1
133 . 1 1 15 15 LEU H H 1 8.56 0.01 . 1 . . . . 15 LEU H . 16150 1
134 . 1 1 15 15 LEU HA H 1 4.21 0.01 . 1 . . . . 15 LEU HA . 16150 1
135 . 1 1 15 15 LEU HB2 H 1 1.10 0.01 . 2 . . . . 15 LEU HB2 . 16150 1
136 . 1 1 15 15 LEU HB3 H 1 1.55 0.01 . 2 . . . . 15 LEU HB3 . 16150 1
137 . 1 1 15 15 LEU HD11 H 1 0.51 0.01 . 2 . . . . 15 LEU HD11 . 16150 1
138 . 1 1 15 15 LEU HD12 H 1 0.51 0.01 . 2 . . . . 15 LEU HD12 . 16150 1
139 . 1 1 15 15 LEU HD13 H 1 0.51 0.01 . 2 . . . . 15 LEU HD13 . 16150 1
140 . 1 1 15 15 LEU HD21 H 1 0.81 0.01 . 2 . . . . 15 LEU HD21 . 16150 1
141 . 1 1 15 15 LEU HD22 H 1 0.81 0.01 . 2 . . . . 15 LEU HD22 . 16150 1
142 . 1 1 15 15 LEU HD23 H 1 0.81 0.01 . 2 . . . . 15 LEU HD23 . 16150 1
143 . 1 1 15 15 LEU HG H 1 1.56 0.01 . 1 . . . . 15 LEU HG . 16150 1
144 . 1 1 15 15 LEU CA C 13 56.1 0.1 . 1 . . . . 15 LEU CA . 16150 1
145 . 1 1 15 15 LEU CB C 13 42.4 0.1 . 1 . . . . 15 LEU CB . 16150 1
146 . 1 1 15 15 LEU CD1 C 13 24.5 0.1 . 2 . . . . 15 LEU CD1 . 16150 1
147 . 1 1 15 15 LEU CD2 C 13 25.2 0.1 . 2 . . . . 15 LEU CD2 . 16150 1
148 . 1 1 15 15 LEU CG C 13 27.1 0.1 . 1 . . . . 15 LEU CG . 16150 1
149 . 1 1 15 15 LEU N N 15 125.4 0.1 . 1 . . . . 15 LEU N . 16150 1
150 . 1 1 16 16 LYS H H 1 8.66 0.01 . 1 . . . . 16 LYS H . 16150 1
151 . 1 1 16 16 LYS HA H 1 4.44 0.01 . 1 . . . . 16 LYS HA . 16150 1
152 . 1 1 16 16 LYS HB2 H 1 1.68 0.01 . 2 . . . . 16 LYS HB2 . 16150 1
153 . 1 1 16 16 LYS HB3 H 1 1.76 0.01 . 2 . . . . 16 LYS HB3 . 16150 1
154 . 1 1 16 16 LYS HD2 H 1 1.69 0.01 . 2 . . . . 16 LYS HD2 . 16150 1
155 . 1 1 16 16 LYS HD3 H 1 1.83 0.01 . 2 . . . . 16 LYS HD3 . 16150 1
156 . 1 1 16 16 LYS HE2 H 1 2.69 0.01 . 2 . . . . 16 LYS HE2 . 16150 1
157 . 1 1 16 16 LYS HE3 H 1 2.83 0.01 . 2 . . . . 16 LYS HE3 . 16150 1
158 . 1 1 16 16 LYS HG2 H 1 1.03 0.01 . 2 . . . . 16 LYS HG2 . 16150 1
159 . 1 1 16 16 LYS HG3 H 1 1.38 0.01 . 2 . . . . 16 LYS HG3 . 16150 1
160 . 1 1 16 16 LYS CA C 13 55.0 0.1 . 1 . . . . 16 LYS CA . 16150 1
161 . 1 1 16 16 LYS CB C 13 31.5 0.1 . 1 . . . . 16 LYS CB . 16150 1
162 . 1 1 16 16 LYS CD C 13 30.4 0.1 . 1 . . . . 16 LYS CD . 16150 1
163 . 1 1 16 16 LYS CE C 13 42.2 0.1 . 1 . . . . 16 LYS CE . 16150 1
164 . 1 1 16 16 LYS CG C 13 26.7 0.1 . 1 . . . . 16 LYS CG . 16150 1
165 . 1 1 16 16 LYS N N 15 123.8 0.1 . 1 . . . . 16 LYS N . 16150 1
166 . 1 1 17 17 PRO HA H 1 4.38 0.01 . 1 . . . . 17 PRO HA . 16150 1
167 . 1 1 17 17 PRO HB2 H 1 1.77 0.01 . 2 . . . . 17 PRO HB2 . 16150 1
168 . 1 1 17 17 PRO HB3 H 1 2.33 0.01 . 2 . . . . 17 PRO HB3 . 16150 1
169 . 1 1 17 17 PRO HD2 H 1 3.51 0.01 . 2 . . . . 17 PRO HD2 . 16150 1
170 . 1 1 17 17 PRO HD3 H 1 3.77 0.01 . 2 . . . . 17 PRO HD3 . 16150 1
171 . 1 1 17 17 PRO HG2 H 1 1.92 0.01 . 2 . . . . 17 PRO HG2 . 16150 1
172 . 1 1 17 17 PRO HG3 H 1 2.01 0.01 . 2 . . . . 17 PRO HG3 . 16150 1
173 . 1 1 17 17 PRO CA C 13 62.4 0.1 . 1 . . . . 17 PRO CA . 16150 1
174 . 1 1 17 17 PRO CB C 13 32.8 0.1 . 1 . . . . 17 PRO CB . 16150 1
175 . 1 1 17 17 PRO CD C 13 50.4 0.1 . 1 . . . . 17 PRO CD . 16150 1
176 . 1 1 17 17 PRO CG C 13 27.4 0.1 . 1 . . . . 17 PRO CG . 16150 1
177 . 1 1 18 18 ALA H H 1 8.86 0.01 . 1 . . . . 18 ALA H . 16150 1
178 . 1 1 18 18 ALA HA H 1 3.85 0.01 . 1 . . . . 18 ALA HA . 16150 1
179 . 1 1 18 18 ALA HB1 H 1 1.26 0.01 . 1 . . . . 18 ALA HB1 . 16150 1
180 . 1 1 18 18 ALA HB2 H 1 1.26 0.01 . 1 . . . . 18 ALA HB2 . 16150 1
181 . 1 1 18 18 ALA HB3 H 1 1.26 0.01 . 1 . . . . 18 ALA HB3 . 16150 1
182 . 1 1 18 18 ALA CA C 13 52.8 0.1 . 1 . . . . 18 ALA CA . 16150 1
183 . 1 1 18 18 ALA CB C 13 18.0 0.1 . 1 . . . . 18 ALA CB . 16150 1
184 . 1 1 18 18 ALA N N 15 125.1 0.1 . 1 . . . . 18 ALA N . 16150 1
185 . 1 1 19 19 GLY H H 1 8.40 0.01 . 1 . . . . 19 GLY H . 16150 1
186 . 1 1 19 19 GLY HA2 H 1 3.42 0.01 . 2 . . . . 19 GLY HA2 . 16150 1
187 . 1 1 19 19 GLY HA3 H 1 4.30 0.01 . 2 . . . . 19 GLY HA3 . 16150 1
188 . 1 1 19 19 GLY CA C 13 45.0 0.1 . 1 . . . . 19 GLY CA . 16150 1
189 . 1 1 19 19 GLY N N 15 109.4 0.1 . 1 . . . . 19 GLY N . 16150 1
190 . 1 1 20 20 THR H H 1 7.50 0.01 . 1 . . . . 20 THR H . 16150 1
191 . 1 1 20 20 THR HA H 1 4.18 0.01 . 1 . . . . 20 THR HA . 16150 1
192 . 1 1 20 20 THR HB H 1 3.72 0.01 . 1 . . . . 20 THR HB . 16150 1
193 . 1 1 20 20 THR HG21 H 1 1.32 0.01 . 1 . . . . 20 THR HG21 . 16150 1
194 . 1 1 20 20 THR HG22 H 1 1.32 0.01 . 1 . . . . 20 THR HG22 . 16150 1
195 . 1 1 20 20 THR HG23 H 1 1.32 0.01 . 1 . . . . 20 THR HG23 . 16150 1
196 . 1 1 20 20 THR CA C 13 63.7 0.1 . 1 . . . . 20 THR CA . 16150 1
197 . 1 1 20 20 THR CB C 13 69.8 0.1 . 1 . . . . 20 THR CB . 16150 1
198 . 1 1 20 20 THR CG2 C 13 21.7 0.1 . 1 . . . . 20 THR CG2 . 16150 1
199 . 1 1 20 20 THR N N 15 116.9 0.1 . 1 . . . . 20 THR N . 16150 1
200 . 1 1 21 21 THR H H 1 9.16 0.01 . 1 . . . . 21 THR H . 16150 1
201 . 1 1 21 21 THR HA H 1 4.31 0.01 . 1 . . . . 21 THR HA . 16150 1
202 . 1 1 21 21 THR HB H 1 4.09 0.01 . 1 . . . . 21 THR HB . 16150 1
203 . 1 1 21 21 THR HG21 H 1 1.15 0.01 . 1 . . . . 21 THR HG21 . 16150 1
204 . 1 1 21 21 THR HG22 H 1 1.15 0.01 . 1 . . . . 21 THR HG22 . 16150 1
205 . 1 1 21 21 THR HG23 H 1 1.15 0.01 . 1 . . . . 21 THR HG23 . 16150 1
206 . 1 1 21 21 THR CA C 13 64.8 0.1 . 1 . . . . 21 THR CA . 16150 1
207 . 1 1 21 21 THR CB C 13 68.9 0.1 . 1 . . . . 21 THR CB . 16150 1
208 . 1 1 21 21 THR CG2 C 13 22.2 0.1 . 1 . . . . 21 THR CG2 . 16150 1
209 . 1 1 21 21 THR N N 15 125.3 0.1 . 1 . . . . 21 THR N . 16150 1
210 . 1 1 22 22 CYS H H 1 9.03 0.01 . 1 . . . . 22 CYS H . 16150 1
211 . 1 1 22 22 CYS HA H 1 4.94 0.01 . 1 . . . . 22 CYS HA . 16150 1
212 . 1 1 22 22 CYS HB2 H 1 2.88 0.01 . 2 . . . . 22 CYS HB2 . 16150 1
213 . 1 1 22 22 CYS HB3 H 1 3.05 0.01 . 2 . . . . 22 CYS HB3 . 16150 1
214 . 1 1 22 22 CYS CA C 13 54.8 0.1 . 1 . . . . 22 CYS CA . 16150 1
215 . 1 1 22 22 CYS CB C 13 43.9 0.1 . 1 . . . . 22 CYS CB . 16150 1
216 . 1 1 22 22 CYS N N 15 121.1 0.1 . 1 . . . . 22 CYS N . 16150 1
217 . 1 1 23 23 TRP H H 1 7.90 0.01 . 1 . . . . 23 TRP H . 16150 1
218 . 1 1 23 23 TRP HA H 1 4.66 0.01 . 1 . . . . 23 TRP HA . 16150 1
219 . 1 1 23 23 TRP HB2 H 1 2.72 0.01 . 2 . . . . 23 TRP HB2 . 16150 1
220 . 1 1 23 23 TRP HB3 H 1 3.30 0.01 . 2 . . . . 23 TRP HB3 . 16150 1
221 . 1 1 23 23 TRP HD1 H 1 6.90 0.01 . 1 . . . . 23 TRP HD1 . 16150 1
222 . 1 1 23 23 TRP HE1 H 1 10.00 0.01 . 1 . . . . 23 TRP HE1 . 16150 1
223 . 1 1 23 23 TRP HE3 H 1 7.07 0.01 . 1 . . . . 23 TRP HE3 . 16150 1
224 . 1 1 23 23 TRP HH2 H 1 7.09 0.01 . 1 . . . . 23 TRP HH2 . 16150 1
225 . 1 1 23 23 TRP HZ2 H 1 7.36 0.01 . 1 . . . . 23 TRP HZ2 . 16150 1
226 . 1 1 23 23 TRP HZ3 H 1 6.81 0.01 . 1 . . . . 23 TRP HZ3 . 16150 1
227 . 1 1 23 23 TRP CA C 13 57.5 0.1 . 1 . . . . 23 TRP CA . 16150 1
228 . 1 1 23 23 TRP CB C 13 31.4 0.1 . 1 . . . . 23 TRP CB . 16150 1
229 . 1 1 23 23 TRP N N 15 123.2 0.1 . 1 . . . . 23 TRP N . 16150 1
230 . 1 1 23 23 TRP NE1 N 15 129.3 0.1 . 1 . . . . 23 TRP NE1 . 16150 1
231 . 1 1 24 24 LYS H H 1 8.11 0.01 . 1 . . . . 24 LYS H . 16150 1
232 . 1 1 24 24 LYS HA H 1 4.64 0.01 . 1 . . . . 24 LYS HA . 16150 1
233 . 1 1 24 24 LYS HB2 H 1 1.52 0.01 . 2 . . . . 24 LYS HB2 . 16150 1
234 . 1 1 24 24 LYS HB3 H 1 1.63 0.01 . 2 . . . . 24 LYS HB3 . 16150 1
235 . 1 1 24 24 LYS HD2 H 1 1.50 0.01 . 2 . . . . 24 LYS HD2 . 16150 1
236 . 1 1 24 24 LYS HD3 H 1 1.58 0.01 . 2 . . . . 24 LYS HD3 . 16150 1
237 . 1 1 24 24 LYS HE2 H 1 2.85 0.01 . 1 . . . . 24 LYS HE2 . 16150 1
238 . 1 1 24 24 LYS HE3 H 1 2.85 0.01 . 1 . . . . 24 LYS HE3 . 16150 1
239 . 1 1 24 24 LYS HG2 H 1 1.17 0.01 . 2 . . . . 24 LYS HG2 . 16150 1
240 . 1 1 24 24 LYS HG3 H 1 1.25 0.01 . 2 . . . . 24 LYS HG3 . 16150 1
241 . 1 1 24 24 LYS CB C 13 34.6 0.1 . 1 . . . . 24 LYS CB . 16150 1
242 . 1 1 24 24 LYS CD C 13 29.1 0.1 . 1 . . . . 24 LYS CD . 16150 1
243 . 1 1 24 24 LYS CE C 13 41.8 0.1 . 1 . . . . 24 LYS CE . 16150 1
244 . 1 1 24 24 LYS CG C 13 24.4 0.1 . 1 . . . . 24 LYS CG . 16150 1
245 . 1 1 24 24 LYS N N 15 126.7 0.1 . 1 . . . . 24 LYS N . 16150 1
246 . 1 1 25 25 THR H H 1 8.29 0.01 . 1 . . . . 25 THR H . 16150 1
247 . 1 1 25 25 THR HA H 1 4.47 0.01 . 1 . . . . 25 THR HA . 16150 1
248 . 1 1 25 25 THR HB H 1 4.48 0.01 . 1 . . . . 25 THR HB . 16150 1
249 . 1 1 25 25 THR HG21 H 1 0.84 0.01 . 1 . . . . 25 THR HG21 . 16150 1
250 . 1 1 25 25 THR HG22 H 1 0.84 0.01 . 1 . . . . 25 THR HG22 . 16150 1
251 . 1 1 25 25 THR HG23 H 1 0.84 0.01 . 1 . . . . 25 THR HG23 . 16150 1
252 . 1 1 25 25 THR CA C 13 59.7 0.1 . 1 . . . . 25 THR CA . 16150 1
253 . 1 1 25 25 THR CB C 13 71.4 0.1 . 1 . . . . 25 THR CB . 16150 1
254 . 1 1 25 25 THR CG2 C 13 21.3 0.1 . 1 . . . . 25 THR CG2 . 16150 1
255 . 1 1 25 25 THR N N 15 115.5 0.1 . 1 . . . . 25 THR N . 16150 1
256 . 1 1 26 26 SER H H 1 8.57 0.01 . 1 . . . . 26 SER H . 16150 1
257 . 1 1 26 26 SER HA H 1 4.17 0.01 . 1 . . . . 26 SER HA . 16150 1
258 . 1 1 26 26 SER HB2 H 1 3.90 0.01 . 2 . . . . 26 SER HB2 . 16150 1
259 . 1 1 26 26 SER HB3 H 1 3.93 0.01 . 2 . . . . 26 SER HB3 . 16150 1
260 . 1 1 26 26 SER CA C 13 60.4 0.1 . 1 . . . . 26 SER CA . 16150 1
261 . 1 1 26 26 SER CB C 13 62.8 0.1 . 1 . . . . 26 SER CB . 16150 1
262 . 1 1 26 26 SER N N 15 114.3 0.1 . 1 . . . . 26 SER N . 16150 1
263 . 1 1 27 27 VAL H H 1 7.67 0.01 . 1 . . . . 27 VAL H . 16150 1
264 . 1 1 27 27 VAL HA H 1 4.29 0.01 . 1 . . . . 27 VAL HA . 16150 1
265 . 1 1 27 27 VAL HB H 1 2.14 0.01 . 1 . . . . 27 VAL HB . 16150 1
266 . 1 1 27 27 VAL HG11 H 1 0.83 0.01 . 2 . . . . 27 VAL HG11 . 16150 1
267 . 1 1 27 27 VAL HG12 H 1 0.83 0.01 . 2 . . . . 27 VAL HG12 . 16150 1
268 . 1 1 27 27 VAL HG13 H 1 0.83 0.01 . 2 . . . . 27 VAL HG13 . 16150 1
269 . 1 1 27 27 VAL HG21 H 1 0.88 0.01 . 2 . . . . 27 VAL HG21 . 16150 1
270 . 1 1 27 27 VAL HG22 H 1 0.88 0.01 . 2 . . . . 27 VAL HG22 . 16150 1
271 . 1 1 27 27 VAL HG23 H 1 0.88 0.01 . 2 . . . . 27 VAL HG23 . 16150 1
272 . 1 1 27 27 VAL CA C 13 62.3 0.1 . 1 . . . . 27 VAL CA . 16150 1
273 . 1 1 27 27 VAL CB C 13 33.3 0.1 . 1 . . . . 27 VAL CB . 16150 1
274 . 1 1 27 27 VAL CG1 C 13 19.7 0.1 . 2 . . . . 27 VAL CG1 . 16150 1
275 . 1 1 27 27 VAL CG2 C 13 21.2 0.1 . 2 . . . . 27 VAL CG2 . 16150 1
276 . 1 1 27 27 VAL N N 15 114.5 0.1 . 1 . . . . 27 VAL N . 16150 1
277 . 1 1 28 28 SER H H 1 7.49 0.01 . 1 . . . . 28 SER H . 16150 1
278 . 1 1 28 28 SER HA H 1 4.70 0.01 . 1 . . . . 28 SER HA . 16150 1
279 . 1 1 28 28 SER HB2 H 1 3.72 0.01 . 2 . . . . 28 SER HB2 . 16150 1
280 . 1 1 28 28 SER HB3 H 1 3.75 0.01 . 2 . . . . 28 SER HB3 . 16150 1
281 . 1 1 28 28 SER CA C 13 57.6 0.1 . 1 . . . . 28 SER CA . 16150 1
282 . 1 1 28 28 SER CB C 13 65.1 0.1 . 1 . . . . 28 SER CB . 16150 1
283 . 1 1 28 28 SER N N 15 115.3 0.1 . 1 . . . . 28 SER N . 16150 1
284 . 1 1 29 29 SER H H 1 8.32 0.01 . 1 . . . . 29 SER H . 16150 1
285 . 1 1 29 29 SER HA H 1 4.94 0.01 . 1 . . . . 29 SER HA . 16150 1
286 . 1 1 29 29 SER HB2 H 1 3.39 0.01 . 2 . . . . 29 SER HB2 . 16150 1
287 . 1 1 29 29 SER HB3 H 1 3.55 0.01 . 2 . . . . 29 SER HB3 . 16150 1
288 . 1 1 29 29 SER CA C 13 58.0 0.1 . 1 . . . . 29 SER CA . 16150 1
289 . 1 1 29 29 SER CB C 13 65.4 0.1 . 1 . . . . 29 SER CB . 16150 1
290 . 1 1 29 29 SER N N 15 116.8 0.1 . 1 . . . . 29 SER N . 16150 1
291 . 1 1 30 30 HIS H H 1 8.75 0.01 . 1 . . . . 30 HIS H . 16150 1
292 . 1 1 30 30 HIS HA H 1 4.88 0.01 . 1 . . . . 30 HIS HA . 16150 1
293 . 1 1 30 30 HIS HB2 H 1 3.00 0.01 . 2 . . . . 30 HIS HB2 . 16150 1
294 . 1 1 30 30 HIS HB3 H 1 3.13 0.01 . 2 . . . . 30 HIS HB3 . 16150 1
295 . 1 1 30 30 HIS HD2 H 1 6.98 0.01 . 1 . . . . 30 HIS HD2 . 16150 1
296 . 1 1 30 30 HIS HE1 H 1 8.20 0.01 . 1 . . . . 30 HIS HE1 . 16150 1
297 . 1 1 30 30 HIS CA C 13 52.9 0.1 . 1 . . . . 30 HIS CA . 16150 1
298 . 1 1 30 30 HIS CB C 13 32.3 0.1 . 1 . . . . 30 HIS CB . 16150 1
299 . 1 1 30 30 HIS N N 15 119.4 0.1 . 1 . . . . 30 HIS N . 16150 1
300 . 1 1 31 31 TYR H H 1 8.67 0.01 . 1 . . . . 31 TYR H . 16150 1
301 . 1 1 31 31 TYR HA H 1 5.30 0.01 . 1 . . . . 31 TYR HA . 16150 1
302 . 1 1 31 31 TYR HB2 H 1 2.65 0.01 . 2 . . . . 31 TYR HB2 . 16150 1
303 . 1 1 31 31 TYR HB3 H 1 2.71 0.01 . 2 . . . . 31 TYR HB3 . 16150 1
304 . 1 1 31 31 TYR HD1 H 1 6.94 0.01 . 1 . . . . 31 TYR HD1 . 16150 1
305 . 1 1 31 31 TYR HD2 H 1 6.94 0.01 . 1 . . . . 31 TYR HD2 . 16150 1
306 . 1 1 31 31 TYR HE1 H 1 6.75 0.01 . 1 . . . . 31 TYR HE1 . 16150 1
307 . 1 1 31 31 TYR HE2 H 1 6.75 0.01 . 1 . . . . 31 TYR HE2 . 16150 1
308 . 1 1 31 31 TYR CA C 13 56.5 0.1 . 1 . . . . 31 TYR CA . 16150 1
309 . 1 1 31 31 TYR CB C 13 42.1 0.1 . 1 . . . . 31 TYR CB . 16150 1
310 . 1 1 31 31 TYR N N 15 120.2 0.1 . 1 . . . . 31 TYR N . 16150 1
311 . 1 1 32 32 CYS H H 1 9.43 0.01 . 1 . . . . 32 CYS H . 16150 1
312 . 1 1 32 32 CYS HA H 1 4.88 0.01 . 1 . . . . 32 CYS HA . 16150 1
313 . 1 1 32 32 CYS HB2 H 1 2.61 0.01 . 2 . . . . 32 CYS HB2 . 16150 1
314 . 1 1 32 32 CYS HB3 H 1 3.90 0.01 . 2 . . . . 32 CYS HB3 . 16150 1
315 . 1 1 32 32 CYS CA C 13 53.7 0.1 . 1 . . . . 32 CYS CA . 16150 1
316 . 1 1 32 32 CYS CB C 13 37.6 0.1 . 1 . . . . 32 CYS CB . 16150 1
317 . 1 1 32 32 CYS N N 15 119.9 0.1 . 1 . . . . 32 CYS N . 16150 1
318 . 1 1 33 33 THR H H 1 10.00 0.01 . 1 . . . . 33 THR H . 16150 1
319 . 1 1 33 33 THR HA H 1 4.47 0.01 . 1 . . . . 33 THR HA . 16150 1
320 . 1 1 33 33 THR HB H 1 4.52 0.01 . 1 . . . . 33 THR HB . 16150 1
321 . 1 1 33 33 THR HG21 H 1 1.44 0.01 . 1 . . . . 33 THR HG21 . 16150 1
322 . 1 1 33 33 THR HG22 H 1 1.44 0.01 . 1 . . . . 33 THR HG22 . 16150 1
323 . 1 1 33 33 THR HG23 H 1 1.44 0.01 . 1 . . . . 33 THR HG23 . 16150 1
324 . 1 1 33 33 THR CA C 13 62.4 0.1 . 1 . . . . 33 THR CA . 16150 1
325 . 1 1 33 33 THR CB C 13 71.6 0.1 . 1 . . . . 33 THR CB . 16150 1
326 . 1 1 33 33 THR CG2 C 13 21.5 0.1 . 1 . . . . 33 THR CG2 . 16150 1
327 . 1 1 33 33 THR N N 15 112.6 0.1 . 1 . . . . 33 THR N . 16150 1
328 . 1 1 34 34 GLY H H 1 8.33 0.01 . 1 . . . . 34 GLY H . 16150 1
329 . 1 1 34 34 GLY HA2 H 1 4.17 0.01 . 2 . . . . 34 GLY HA2 . 16150 1
330 . 1 1 34 34 GLY HA3 H 1 4.37 0.01 . 2 . . . . 34 GLY HA3 . 16150 1
331 . 1 1 34 34 GLY CA C 13 45.7 0.1 . 1 . . . . 34 GLY CA . 16150 1
332 . 1 1 34 34 GLY N N 15 110.7 0.1 . 1 . . . . 34 GLY N . 16150 1
333 . 1 1 35 35 ARG H H 1 8.14 0.01 . 1 . . . . 35 ARG H . 16150 1
334 . 1 1 35 35 ARG HA H 1 4.58 0.01 . 1 . . . . 35 ARG HA . 16150 1
335 . 1 1 35 35 ARG HB2 H 1 1.62 0.01 . 2 . . . . 35 ARG HB2 . 16150 1
336 . 1 1 35 35 ARG HB3 H 1 1.98 0.01 . 2 . . . . 35 ARG HB3 . 16150 1
337 . 1 1 35 35 ARG HD2 H 1 3.16 0.01 . 2 . . . . 35 ARG HD2 . 16150 1
338 . 1 1 35 35 ARG HD3 H 1 3.21 0.01 . 2 . . . . 35 ARG HD3 . 16150 1
339 . 1 1 35 35 ARG HE H 1 7.21 0.01 . 1 . . . . 35 ARG HE . 16150 1
340 . 1 1 35 35 ARG HG2 H 1 1.50 0.01 . 1 . . . . 35 ARG HG2 . 16150 1
341 . 1 1 35 35 ARG HG3 H 1 1.50 0.01 . 1 . . . . 35 ARG HG3 . 16150 1
342 . 1 1 35 35 ARG CA C 13 55.5 0.1 . 1 . . . . 35 ARG CA . 16150 1
343 . 1 1 35 35 ARG CB C 13 32.4 0.1 . 1 . . . . 35 ARG CB . 16150 1
344 . 1 1 35 35 ARG CD C 13 43.0 0.1 . 1 . . . . 35 ARG CD . 16150 1
345 . 1 1 35 35 ARG CG C 13 27.1 0.1 . 1 . . . . 35 ARG CG . 16150 1
346 . 1 1 35 35 ARG N N 15 114.6 0.1 . 1 . . . . 35 ARG N . 16150 1
347 . 1 1 35 35 ARG NE N 15 109.9 0.1 . 1 . . . . 35 ARG NE . 16150 1
348 . 1 1 36 36 SER H H 1 7.15 0.01 . 1 . . . . 36 SER H . 16150 1
349 . 1 1 36 36 SER HA H 1 4.63 0.01 . 1 . . . . 36 SER HA . 16150 1
350 . 1 1 36 36 SER HB2 H 1 3.68 0.01 . 2 . . . . 36 SER HB2 . 16150 1
351 . 1 1 36 36 SER HB3 H 1 4.05 0.01 . 2 . . . . 36 SER HB3 . 16150 1
352 . 1 1 36 36 SER CA C 13 56.4 0.1 . 1 . . . . 36 SER CA . 16150 1
353 . 1 1 36 36 SER CB C 13 64.8 0.1 . 1 . . . . 36 SER CB . 16150 1
354 . 1 1 36 36 SER N N 15 112.5 0.1 . 1 . . . . 36 SER N . 16150 1
355 . 1 1 37 37 CYS H H 1 9.13 0.01 . 1 . . . . 37 CYS H . 16150 1
356 . 1 1 37 37 CYS HA H 1 4.43 0.01 . 1 . . . . 37 CYS HA . 16150 1
357 . 1 1 37 37 CYS HB2 H 1 2.65 0.01 . 2 . . . . 37 CYS HB2 . 16150 1
358 . 1 1 37 37 CYS HB3 H 1 2.83 0.01 . 2 . . . . 37 CYS HB3 . 16150 1
359 . 1 1 37 37 CYS CA C 13 54.2 0.1 . 1 . . . . 37 CYS CA . 16150 1
360 . 1 1 37 37 CYS N N 15 119.1 0.1 . 1 . . . . 37 CYS N . 16150 1
361 . 1 1 38 38 GLU H H 1 8.46 0.01 . 1 . . . . 38 GLU H . 16150 1
362 . 1 1 38 38 GLU HA H 1 4.24 0.01 . 1 . . . . 38 GLU HA . 16150 1
363 . 1 1 38 38 GLU HB2 H 1 1.84 0.01 . 2 . . . . 38 GLU HB2 . 16150 1
364 . 1 1 38 38 GLU HB3 H 1 1.89 0.01 . 2 . . . . 38 GLU HB3 . 16150 1
365 . 1 1 38 38 GLU HG2 H 1 2.14 0.01 . 2 . . . . 38 GLU HG2 . 16150 1
366 . 1 1 38 38 GLU HG3 H 1 2.21 0.01 . 2 . . . . 38 GLU HG3 . 16150 1
367 . 1 1 38 38 GLU CA C 13 56.1 0.1 . 1 . . . . 38 GLU CA . 16150 1
368 . 1 1 38 38 GLU CB C 13 29.9 0.1 . 1 . . . . 38 GLU CB . 16150 1
369 . 1 1 38 38 GLU CG C 13 35.5 0.1 . 1 . . . . 38 GLU CG . 16150 1
370 . 1 1 38 38 GLU N N 15 122.2 0.1 . 1 . . . . 38 GLU N . 16150 1
371 . 1 1 39 39 CYS H H 1 9.09 0.01 . 1 . . . . 39 CYS H . 16150 1
372 . 1 1 39 39 CYS HA H 1 5.34 0.01 . 1 . . . . 39 CYS HA . 16150 1
373 . 1 1 39 39 CYS HB2 H 1 2.65 0.01 . 2 . . . . 39 CYS HB2 . 16150 1
374 . 1 1 39 39 CYS HB3 H 1 2.90 0.01 . 2 . . . . 39 CYS HB3 . 16150 1
375 . 1 1 39 39 CYS CA C 13 51.7 0.1 . 1 . . . . 39 CYS CA . 16150 1
376 . 1 1 39 39 CYS CB C 13 39.1 0.1 . 1 . . . . 39 CYS CB . 16150 1
377 . 1 1 39 39 CYS N N 15 124.2 0.1 . 1 . . . . 39 CYS N . 16150 1
378 . 1 1 40 40 PRO HA H 1 4.23 0.01 . 1 . . . . 40 PRO HA . 16150 1
379 . 1 1 40 40 PRO HB2 H 1 1.68 0.01 . 2 . . . . 40 PRO HB2 . 16150 1
380 . 1 1 40 40 PRO HB3 H 1 2.09 0.01 . 2 . . . . 40 PRO HB3 . 16150 1
381 . 1 1 40 40 PRO HD2 H 1 3.53 0.01 . 2 . . . . 40 PRO HD2 . 16150 1
382 . 1 1 40 40 PRO HD3 H 1 4.00 0.01 . 2 . . . . 40 PRO HD3 . 16150 1
383 . 1 1 40 40 PRO HG2 H 1 2.02 0.01 . 2 . . . . 40 PRO HG2 . 16150 1
384 . 1 1 40 40 PRO HG3 H 1 2.21 0.01 . 2 . . . . 40 PRO HG3 . 16150 1
385 . 1 1 40 40 PRO CA C 13 63.7 0.1 . 1 . . . . 40 PRO CA . 16150 1
386 . 1 1 40 40 PRO CB C 13 32.3 0.1 . 1 . . . . 40 PRO CB . 16150 1
387 . 1 1 40 40 PRO CD C 13 52.2 0.1 . 1 . . . . 40 PRO CD . 16150 1
388 . 1 1 40 40 PRO CG C 13 28.1 0.1 . 1 . . . . 40 PRO CG . 16150 1
389 . 1 1 41 41 SER H H 1 8.36 0.01 . 1 . . . . 41 SER H . 16150 1
390 . 1 1 41 41 SER HA H 1 3.86 0.01 . 1 . . . . 41 SER HA . 16150 1
391 . 1 1 41 41 SER HB2 H 1 3.61 0.01 . 2 . . . . 41 SER HB2 . 16150 1
392 . 1 1 41 41 SER HB3 H 1 3.64 0.01 . 2 . . . . 41 SER HB3 . 16150 1
393 . 1 1 41 41 SER CA C 13 58.4 0.1 . 1 . . . . 41 SER CA . 16150 1
394 . 1 1 41 41 SER CB C 13 63.4 0.1 . 1 . . . . 41 SER CB . 16150 1
395 . 1 1 41 41 SER N N 15 115.5 0.1 . 1 . . . . 41 SER N . 16150 1
396 . 1 1 42 42 TYR H H 1 7.46 0.01 . 1 . . . . 42 TYR H . 16150 1
397 . 1 1 42 42 TYR HA H 1 4.69 0.01 . 1 . . . . 42 TYR HA . 16150 1
398 . 1 1 42 42 TYR HB2 H 1 2.76 0.01 . 2 . . . . 42 TYR HB2 . 16150 1
399 . 1 1 42 42 TYR HB3 H 1 2.94 0.01 . 2 . . . . 42 TYR HB3 . 16150 1
400 . 1 1 42 42 TYR HD1 H 1 6.94 0.01 . 1 . . . . 42 TYR HD1 . 16150 1
401 . 1 1 42 42 TYR HD2 H 1 6.94 0.01 . 1 . . . . 42 TYR HD2 . 16150 1
402 . 1 1 42 42 TYR HE1 H 1 6.72 0.01 . 1 . . . . 42 TYR HE1 . 16150 1
403 . 1 1 42 42 TYR HE2 H 1 6.72 0.01 . 1 . . . . 42 TYR HE2 . 16150 1
404 . 1 1 42 42 TYR CA C 13 54.4 0.1 . 1 . . . . 42 TYR CA . 16150 1
405 . 1 1 42 42 TYR CB C 13 38.4 0.1 . 1 . . . . 42 TYR CB . 16150 1
406 . 1 1 42 42 TYR N N 15 121.1 0.1 . 1 . . . . 42 TYR N . 16150 1
407 . 1 1 43 43 PRO HA H 1 4.31 0.01 . 1 . . . . 43 PRO HA . 16150 1
408 . 1 1 43 43 PRO HB2 H 1 1.92 0.01 . 2 . . . . 43 PRO HB2 . 16150 1
409 . 1 1 43 43 PRO HB3 H 1 2.11 0.01 . 2 . . . . 43 PRO HB3 . 16150 1
410 . 1 1 43 43 PRO HD2 H 1 3.33 0.01 . 2 . . . . 43 PRO HD2 . 16150 1
411 . 1 1 43 43 PRO HD3 H 1 3.55 0.01 . 2 . . . . 43 PRO HD3 . 16150 1
412 . 1 1 43 43 PRO HG2 H 1 1.90 0.01 . 1 . . . . 43 PRO HG2 . 16150 1
413 . 1 1 43 43 PRO HG3 H 1 1.90 0.01 . 1 . . . . 43 PRO HG3 . 16150 1
414 . 1 1 43 43 PRO CA C 13 63.1 0.1 . 1 . . . . 43 PRO CA . 16150 1
415 . 1 1 43 43 PRO CB C 13 32.1 0.1 . 1 . . . . 43 PRO CB . 16150 1
416 . 1 1 43 43 PRO CD C 13 50.4 0.1 . 1 . . . . 43 PRO CD . 16150 1
417 . 1 1 43 43 PRO CG C 13 27.1 0.1 . 1 . . . . 43 PRO CG . 16150 1
418 . 1 1 44 44 GLY H H 1 7.92 0.01 . 1 . . . . 44 GLY H . 16150 1
419 . 1 1 44 44 GLY HA2 H 1 3.91 0.01 . 2 . . . . 44 GLY HA2 . 16150 1
420 . 1 1 44 44 GLY HA3 H 1 3.98 0.01 . 2 . . . . 44 GLY HA3 . 16150 1
421 . 1 1 44 44 GLY CA C 13 45.2 0.1 . 1 . . . . 44 GLY CA . 16150 1
422 . 1 1 44 44 GLY N N 15 108.1 0.1 . 1 . . . . 44 GLY N . 16150 1
423 . 1 1 45 45 ASN H H 1 8.32 0.01 . 1 . . . . 45 ASN H . 16150 1
424 . 1 1 45 45 ASN HA H 1 4.79 0.01 . 1 . . . . 45 ASN HA . 16150 1
425 . 1 1 45 45 ASN HB2 H 1 2.67 0.01 . 2 . . . . 45 ASN HB2 . 16150 1
426 . 1 1 45 45 ASN HB3 H 1 2.80 0.01 . 2 . . . . 45 ASN HB3 . 16150 1
427 . 1 1 45 45 ASN HD21 H 1 6.84 0.01 . 2 . . . . 45 ASN HD21 . 16150 1
428 . 1 1 45 45 ASN HD22 H 1 7.52 0.01 . 2 . . . . 45 ASN HD22 . 16150 1
429 . 1 1 45 45 ASN CA C 13 53.1 0.1 . 1 . . . . 45 ASN CA . 16150 1
430 . 1 1 45 45 ASN CB C 13 39.3 0.1 . 1 . . . . 45 ASN CB . 16150 1
431 . 1 1 45 45 ASN N N 15 118.8 0.1 . 1 . . . . 45 ASN N . 16150 1
432 . 1 1 45 45 ASN ND2 N 15 112.7 0.1 . 1 . . . . 45 ASN ND2 . 16150 1
433 . 1 1 46 46 GLY H H 1 8.05 0.01 . 1 . . . . 46 GLY H . 16150 1
434 . 1 1 46 46 GLY HA2 H 1 3.65 0.01 . 2 . . . . 46 GLY HA2 . 16150 1
435 . 1 1 46 46 GLY HA3 H 1 3.72 0.01 . 2 . . . . 46 GLY HA3 . 16150 1
436 . 1 1 46 46 GLY CA C 13 46.0 0.1 . 1 . . . . 46 GLY CA . 16150 1
437 . 1 1 46 46 GLY N N 15 114.8 0.1 . 1 . . . . 46 GLY N . 16150 1
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