data_30391
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 30391
_Entry.Title
;
Solution structure of VEK75
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2017-12-24
_Entry.Accession_date 2017-12-24
_Entry.Last_release_date 2018-02-05
_Entry.Original_release_date 2018-02-05
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype SOLUTION
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_experimental_methods.ID
_Entry_experimental_methods.Method
_Entry_experimental_methods.Subtype
_Entry_experimental_methods.Entry_ID
1 'SOLUTION NMR' 'SOLUTION NMR' 30391
stop_
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 C. Qiu C. . . . 30391
2 Y. Yuan Y. . . . 30391
3 F. Castellino F. J. . . 30391
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
'PROTEIN BINDING' . 30391
'Plasminogen binding peptide' . 30391
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 30391
spectral_peak_list 1 30391
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 309 30391
'15N chemical shifts' 76 30391
'1H chemical shifts' 474 30391
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 . . 2019-01-11 . original BMRB . 30391
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 6BZL . 30391
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 30391
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
Structure of PAM
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 F. Castellino F. J. . . 30391 1
2 Y. Yuan Y. . . . 30391 1
3 C. Qiu C. . . . 30391 1
4 Y. Yuan Y. . . . 30391 1
5 F. Castellino F. J. . . 30391 1
stop_
save_
save_citation_2
_Citation.Sf_category citations
_Citation.Sf_framecode citation_2
_Citation.Entry_ID 30391
_Citation.ID 2
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID .
_Citation.Full_citation .
_Citation.Title
;
The C-Domain Repeats in Plasminogen-binding Group A Streptococcal M-Protein are Essential Determinants for its Dimerization
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev .
_Citation.Journal_name_full .
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD 0353
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_Citation.Page_last .
_Citation.Year .
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 C. Qiu C. . . . 30391 2
2 Y. Yuan Y. . . . 30391 2
3 J. Zajicek J. . . . 30391 2
4 V. Ploplis V. A. . . 30391 2
5 S. Lee S. W. . . 30391 2
6 F. Castellino F. J. . . 30391 2
7 C. Qiu C. . . . 30391 2
8 Y. Yuan Y. . . . 30391 2
9 F. Castellino F. J. . . 30391 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 30391
_Assembly.ID 1
_Assembly.Name 'M protein'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 entity_1 1 $entity_1 A A yes . . . . . . 30391 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 30391
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GSVEKLTADAELQRLKNERH
EEAELERLKSERHDHDKKEA
ERKALEDKLADKQEHLNGAL
RYINEKEAERKEKEAEQ
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 77
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method man
_Entity.Parent_entity_ID 1
_Entity.Fragment 'UNP residues 88-159'
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 9141.062
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
VEK75 na 30391 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 . 30391 1
2 . SER . 30391 1
3 . VAL . 30391 1
4 . GLU . 30391 1
5 . LYS . 30391 1
6 . LEU . 30391 1
7 . THR . 30391 1
8 . ALA . 30391 1
9 . ASP . 30391 1
10 . ALA . 30391 1
11 . GLU . 30391 1
12 . LEU . 30391 1
13 . GLN . 30391 1
14 . ARG . 30391 1
15 . LEU . 30391 1
16 . LYS . 30391 1
17 . ASN . 30391 1
18 . GLU . 30391 1
19 . ARG . 30391 1
20 . HIS . 30391 1
21 . GLU . 30391 1
22 . GLU . 30391 1
23 . ALA . 30391 1
24 . GLU . 30391 1
25 . LEU . 30391 1
26 . GLU . 30391 1
27 . ARG . 30391 1
28 . LEU . 30391 1
29 . LYS . 30391 1
30 . SER . 30391 1
31 . GLU . 30391 1
32 . ARG . 30391 1
33 . HIS . 30391 1
34 . ASP . 30391 1
35 . HIS . 30391 1
36 . ASP . 30391 1
37 . LYS . 30391 1
38 . LYS . 30391 1
39 . GLU . 30391 1
40 . ALA . 30391 1
41 . GLU . 30391 1
42 . ARG . 30391 1
43 . LYS . 30391 1
44 . ALA . 30391 1
45 . LEU . 30391 1
46 . GLU . 30391 1
47 . ASP . 30391 1
48 . LYS . 30391 1
49 . LEU . 30391 1
50 . ALA . 30391 1
51 . ASP . 30391 1
52 . LYS . 30391 1
53 . GLN . 30391 1
54 . GLU . 30391 1
55 . HIS . 30391 1
56 . LEU . 30391 1
57 . ASN . 30391 1
58 . GLY . 30391 1
59 . ALA . 30391 1
60 . LEU . 30391 1
61 . ARG . 30391 1
62 . TYR . 30391 1
63 . ILE . 30391 1
64 . ASN . 30391 1
65 . GLU . 30391 1
66 . LYS . 30391 1
67 . GLU . 30391 1
68 . ALA . 30391 1
69 . GLU . 30391 1
70 . ARG . 30391 1
71 . LYS . 30391 1
72 . GLU . 30391 1
73 . LYS . 30391 1
74 . GLU . 30391 1
75 . ALA . 30391 1
76 . GLU . 30391 1
77 . GLN . 30391 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 30391 1
. SER 2 2 30391 1
. VAL 3 3 30391 1
. GLU 4 4 30391 1
. LYS 5 5 30391 1
. LEU 6 6 30391 1
. THR 7 7 30391 1
. ALA 8 8 30391 1
. ASP 9 9 30391 1
. ALA 10 10 30391 1
. GLU 11 11 30391 1
. LEU 12 12 30391 1
. GLN 13 13 30391 1
. ARG 14 14 30391 1
. LEU 15 15 30391 1
. LYS 16 16 30391 1
. ASN 17 17 30391 1
. GLU 18 18 30391 1
. ARG 19 19 30391 1
. HIS 20 20 30391 1
. GLU 21 21 30391 1
. GLU 22 22 30391 1
. ALA 23 23 30391 1
. GLU 24 24 30391 1
. LEU 25 25 30391 1
. GLU 26 26 30391 1
. ARG 27 27 30391 1
. LEU 28 28 30391 1
. LYS 29 29 30391 1
. SER 30 30 30391 1
. GLU 31 31 30391 1
. ARG 32 32 30391 1
. HIS 33 33 30391 1
. ASP 34 34 30391 1
. HIS 35 35 30391 1
. ASP 36 36 30391 1
. LYS 37 37 30391 1
. LYS 38 38 30391 1
. GLU 39 39 30391 1
. ALA 40 40 30391 1
. GLU 41 41 30391 1
. ARG 42 42 30391 1
. LYS 43 43 30391 1
. ALA 44 44 30391 1
. LEU 45 45 30391 1
. GLU 46 46 30391 1
. ASP 47 47 30391 1
. LYS 48 48 30391 1
. LEU 49 49 30391 1
. ALA 50 50 30391 1
. ASP 51 51 30391 1
. LYS 52 52 30391 1
. GLN 53 53 30391 1
. GLU 54 54 30391 1
. HIS 55 55 30391 1
. LEU 56 56 30391 1
. ASN 57 57 30391 1
. GLY 58 58 30391 1
. ALA 59 59 30391 1
. LEU 60 60 30391 1
. ARG 61 61 30391 1
. TYR 62 62 30391 1
. ILE 63 63 30391 1
. ASN 64 64 30391 1
. GLU 65 65 30391 1
. LYS 66 66 30391 1
. GLU 67 67 30391 1
. ALA 68 68 30391 1
. GLU 69 69 30391 1
. ARG 70 70 30391 1
. LYS 71 71 30391 1
. GLU 72 72 30391 1
. LYS 73 73 30391 1
. GLU 74 74 30391 1
. ALA 75 75 30391 1
. GLU 76 76 30391 1
. GLN 77 77 30391 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 30391
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 1314 organism . 'Streptococcus pyogenes' 'Streptococcus pyogenes' . . Bacteria . Streptococcus pyogenes AP53 . . . . . . . . . . . . 30391 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 30391
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'recombinant technology' 'Escherichia coli DH5[alpha]' . . 668369 . . . . . plasmid . . pET15b . . . 30391 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 30391
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '20 mM [U-99% 2H] BisTris-d19, 1 mM DSS, 1 mM sodium azide, 1 mM EDTA, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 BisTris-d19 '[U-99% 2H]' . . 1 $entity_1 . . 20 . . mM . . . . 30391 1
2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 30391 1
3 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 30391 1
4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 30391 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 30391
_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' 20 . mM 30391 1
pH 6.7 . pH 30391 1
pressure 1 . atm 30391 1
temperature 298 . K 30391 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 30391
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 30391 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection 30391 1
'data analysis' 30391 1
processing 30391 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 30391
_Software.ID 2
_Software.Type .
_Software.Name SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
Goddard . . 30391 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' 30391 2
'peak picking' 30391 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 30391
_Software.ID 3
_Software.Type .
_Software.Name 'X-PLOR NIH'
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Schwieters, Kuszewski, Tjandra and Clore' . . 30391 3
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure calculation' 30391 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 30391
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model AvanceII
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
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 30391
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Bruker AvanceII . 800 . . . 30391 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 30391
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
9 '3D NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30391 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 30391
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30391 1
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30391 1
N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30391 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 30391
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
1 '2D 1H-15N HSQC' . . . 30391 1
2 '3D HNCO' . . . 30391 1
3 '3D HNCA' . . . 30391 1
4 '3D HNCACB' . . . 30391 1
5 '3D CBCA(CO)NH' . . . 30391 1
6 '3D C(CO)NH' . . . 30391 1
7 '3D H(CCO)NH' . . . 30391 1
8 '3D HBHA(CO)NH' . . . 30391 1
9 '3D NOESY-HSQC' . . . 30391 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.Ambiguity_set_ID
_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 GLY HA2 H 1 4.422 0.02 1.000 2 . . . . A 1 GLY HA2 . 30391 1
2 . 1 1 1 1 GLY HA3 H 1 4.422 0.02 1.000 2 . . . . A 1 GLY HA3 . 30391 1
3 . 1 1 2 2 SER H H 1 8.432 0.02 1.000 1 . . . . A 2 SER H . 30391 1
4 . 1 1 2 2 SER HA H 1 4.470 0.02 1.000 1 . . . . A 2 SER HA . 30391 1
5 . 1 1 2 2 SER HB2 H 1 3.796 0.02 1.000 2 . . . . A 2 SER HB2 . 30391 1
6 . 1 1 2 2 SER HB3 H 1 3.796 0.02 1.000 2 . . . . A 2 SER HB3 . 30391 1
7 . 1 1 2 2 SER C C 13 174.741 0.20 1.000 1 . . . . A 2 SER C . 30391 1
8 . 1 1 2 2 SER CA C 13 58.377 0.20 1.000 1 . . . . A 2 SER CA . 30391 1
9 . 1 1 2 2 SER CB C 13 63.888 0.20 1.000 1 . . . . A 2 SER CB . 30391 1
10 . 1 1 2 2 SER N N 15 114.551 0.20 1.000 1 . . . . A 2 SER N . 30391 1
11 . 1 1 3 3 VAL H H 1 8.340 0.02 1.000 1 . . . . A 3 VAL H . 30391 1
12 . 1 1 3 3 VAL HA H 1 4.058 0.02 1.000 1 . . . . A 3 VAL HA . 30391 1
13 . 1 1 3 3 VAL HB H 1 2.023 0.02 1.000 1 . . . . A 3 VAL HB . 30391 1
14 . 1 1 3 3 VAL HG11 H 1 0.864 0.02 0.796 2 . . . . A 3 VAL HG11 . 30391 1
15 . 1 1 3 3 VAL HG12 H 1 0.864 0.02 0.796 2 . . . . A 3 VAL HG12 . 30391 1
16 . 1 1 3 3 VAL HG13 H 1 0.864 0.02 0.796 2 . . . . A 3 VAL HG13 . 30391 1
17 . 1 1 3 3 VAL HG21 H 1 0.864 0.02 0.891 2 . . . . A 3 VAL HG21 . 30391 1
18 . 1 1 3 3 VAL HG22 H 1 0.864 0.02 0.891 2 . . . . A 3 VAL HG22 . 30391 1
19 . 1 1 3 3 VAL HG23 H 1 0.864 0.02 0.891 2 . . . . A 3 VAL HG23 . 30391 1
20 . 1 1 3 3 VAL C C 13 176.367 0.20 1.000 1 . . . . A 3 VAL C . 30391 1
21 . 1 1 3 3 VAL CA C 13 62.500 0.20 1.000 1 . . . . A 3 VAL CA . 30391 1
22 . 1 1 3 3 VAL CB C 13 32.639 0.20 1.000 1 . . . . A 3 VAL CB . 30391 1
23 . 1 1 3 3 VAL CG1 C 13 21.400 0.20 0.165 2 . . . . A 3 VAL CG1 . 30391 1
24 . 1 1 3 3 VAL CG2 C 13 21.400 0.20 0.108 2 . . . . A 3 VAL CG2 . 30391 1
25 . 1 1 3 3 VAL N N 15 121.814 0.20 1.000 1 . . . . A 3 VAL N . 30391 1
26 . 1 1 4 4 GLU H H 1 8.522 0.02 1.000 1 . . . . A 4 GLU H . 30391 1
27 . 1 1 4 4 GLU HA H 1 4.190 0.02 0.124 1 . . . . A 4 GLU HA . 30391 1
28 . 1 1 4 4 GLU HB2 H 1 1.895 0.02 0.492 2 . . . . A 4 GLU HB2 . 30391 1
29 . 1 1 4 4 GLU HB3 H 1 1.752 0.02 0.466 2 . . . . A 4 GLU HB3 . 30391 1
30 . 1 1 4 4 GLU HG2 H 1 2.184 0.02 0.511 2 . . . . A 4 GLU HG2 . 30391 1
31 . 1 1 4 4 GLU HG3 H 1 2.184 0.02 0.502 2 . . . . A 4 GLU HG3 . 30391 1
32 . 1 1 4 4 GLU C C 13 176.501 0.20 1.000 1 . . . . A 4 GLU C . 30391 1
33 . 1 1 4 4 GLU CA C 13 57.036 0.20 1.000 1 . . . . A 4 GLU CA . 30391 1
34 . 1 1 4 4 GLU CB C 13 30.402 0.20 1.000 1 . . . . A 4 GLU CB . 30391 1
35 . 1 1 4 4 GLU CG C 13 36.331 0.20 1.000 1 . . . . A 4 GLU CG . 30391 1
36 . 1 1 4 4 GLU N N 15 124.733 0.20 1.000 1 . . . . A 4 GLU N . 30391 1
37 . 1 1 5 5 LYS H H 1 8.316 0.02 1.000 1 . . . . A 5 LYS H . 30391 1
38 . 1 1 5 5 LYS HA H 1 4.208 0.02 1.000 1 . . . . A 5 LYS HA . 30391 1
39 . 1 1 5 5 LYS HB2 H 1 1.732 0.02 0.488 2 . . . . A 5 LYS HB2 . 30391 1
40 . 1 1 5 5 LYS HB3 H 1 1.732 0.02 0.449 2 . . . . A 5 LYS HB3 . 30391 1
41 . 1 1 5 5 LYS HG2 H 1 1.350 0.02 0.461 2 . . . . A 5 LYS HG2 . 30391 1
42 . 1 1 5 5 LYS HG3 H 1 1.350 0.02 0.484 2 . . . . A 5 LYS HG3 . 30391 1
43 . 1 1 5 5 LYS C C 13 176.505 0.20 1.000 1 . . . . A 5 LYS C . 30391 1
44 . 1 1 5 5 LYS CA C 13 56.400 0.20 1.000 1 . . . . A 5 LYS CA . 30391 1
45 . 1 1 5 5 LYS CB C 13 32.939 0.20 1.000 1 . . . . A 5 LYS CB . 30391 1
46 . 1 1 5 5 LYS CG C 13 24.695 0.20 1.000 1 . . . . A 5 LYS CG . 30391 1
47 . 1 1 5 5 LYS CD C 13 28.967 0.20 1.000 1 . . . . A 5 LYS CD . 30391 1
48 . 1 1 5 5 LYS N N 15 122.736 0.20 1.000 1 . . . . A 5 LYS N . 30391 1
49 . 1 1 6 6 LEU H H 1 8.344 0.02 1.000 1 . . . . A 6 LEU H . 30391 1
50 . 1 1 6 6 LEU HA H 1 4.332 0.02 1.000 1 . . . . A 6 LEU HA . 30391 1
51 . 1 1 6 6 LEU HB2 H 1 1.622 0.02 0.499 2 . . . . A 6 LEU HB2 . 30391 1
52 . 1 1 6 6 LEU HB3 H 1 1.546 0.02 0.505 2 . . . . A 6 LEU HB3 . 30391 1
53 . 1 1 6 6 LEU HG H 1 1.540 0.02 0.469 1 . . . . A 6 LEU HG . 30391 1
54 . 1 1 6 6 LEU HD11 H 1 0.817 0.02 0.852 2 . . . . A 6 LEU HD11 . 30391 1
55 . 1 1 6 6 LEU HD12 H 1 0.817 0.02 0.852 2 . . . . A 6 LEU HD12 . 30391 1
56 . 1 1 6 6 LEU HD13 H 1 0.817 0.02 0.852 2 . . . . A 6 LEU HD13 . 30391 1
57 . 1 1 6 6 LEU HD21 H 1 0.817 0.02 0.866 2 . . . . A 6 LEU HD21 . 30391 1
58 . 1 1 6 6 LEU HD22 H 1 0.817 0.02 0.866 2 . . . . A 6 LEU HD22 . 30391 1
59 . 1 1 6 6 LEU HD23 H 1 0.817 0.02 0.866 2 . . . . A 6 LEU HD23 . 30391 1
60 . 1 1 6 6 LEU C C 13 178.061 0.20 1.000 1 . . . . A 6 LEU C . 30391 1
61 . 1 1 6 6 LEU CA C 13 55.200 0.20 1.000 1 . . . . A 6 LEU CA . 30391 1
62 . 1 1 6 6 LEU CB C 13 42.353 0.20 1.000 1 . . . . A 6 LEU CB . 30391 1
63 . 1 1 6 6 LEU CG C 13 27.087 0.20 1.000 1 . . . . A 6 LEU CG . 30391 1
64 . 1 1 6 6 LEU CD1 C 13 24.880 0.20 1.000 2 . . . . A 6 LEU CD1 . 30391 1
65 . 1 1 6 6 LEU CD2 C 13 23.397 0.20 1.000 2 . . . . A 6 LEU CD2 . 30391 1
66 . 1 1 6 6 LEU N N 15 123.480 0.20 1.000 1 . . . . A 6 LEU N . 30391 1
67 . 1 1 7 7 THR H H 1 8.055 0.02 1.000 1 . . . . A 7 THR H . 30391 1
68 . 1 1 7 7 THR HA H 1 4.236 0.02 1.000 1 . . . . A 7 THR HA . 30391 1
69 . 1 1 7 7 THR HB H 1 4.236 0.02 1.000 1 . . . . A 7 THR HB . 30391 1
70 . 1 1 7 7 THR HG21 H 1 1.175 0.02 1.000 1 . . . . A 7 THR HG21 . 30391 1
71 . 1 1 7 7 THR HG22 H 1 1.175 0.02 1.000 1 . . . . A 7 THR HG22 . 30391 1
72 . 1 1 7 7 THR HG23 H 1 1.175 0.02 1.000 1 . . . . A 7 THR HG23 . 30391 1
73 . 1 1 7 7 THR C C 13 174.781 0.20 1.000 1 . . . . A 7 THR C . 30391 1
74 . 1 1 7 7 THR CA C 13 62.151 0.20 1.000 1 . . . . A 7 THR CA . 30391 1
75 . 1 1 7 7 THR CB C 13 69.999 0.20 1.000 1 . . . . A 7 THR CB . 30391 1
76 . 1 1 7 7 THR CG2 C 13 21.771 0.20 1.000 1 . . . . A 7 THR CG2 . 30391 1
77 . 1 1 7 7 THR N N 15 114.601 0.20 1.000 1 . . . . A 7 THR N . 30391 1
78 . 1 1 8 8 ALA H H 1 8.418 0.02 1.000 1 . . . . A 8 ALA H . 30391 1
79 . 1 1 8 8 ALA HA H 1 4.188 0.02 1.000 1 . . . . A 8 ALA HA . 30391 1
80 . 1 1 8 8 ALA HB1 H 1 1.369 0.02 1.000 1 . . . . A 8 ALA HB1 . 30391 1
81 . 1 1 8 8 ALA HB2 H 1 1.369 0.02 1.000 1 . . . . A 8 ALA HB2 . 30391 1
82 . 1 1 8 8 ALA HB3 H 1 1.369 0.02 1.000 1 . . . . A 8 ALA HB3 . 30391 1
83 . 1 1 8 8 ALA C C 13 178.726 0.20 1.000 1 . . . . A 8 ALA C . 30391 1
84 . 1 1 8 8 ALA CA C 13 53.659 0.20 1.000 1 . . . . A 8 ALA CA . 30391 1
85 . 1 1 8 8 ALA CB C 13 18.801 0.20 1.000 1 . . . . A 8 ALA CB . 30391 1
86 . 1 1 8 8 ALA N N 15 125.794 0.20 1.000 1 . . . . A 8 ALA N . 30391 1
87 . 1 1 9 9 ASP H H 1 8.377 0.02 1.000 1 . . . . A 9 ASP H . 30391 1
88 . 1 1 9 9 ASP HA H 1 4.406 0.02 1.000 1 . . . . A 9 ASP HA . 30391 1
89 . 1 1 9 9 ASP HB2 H 1 2.592 0.02 1.000 2 . . . . A 9 ASP HB2 . 30391 1
90 . 1 1 9 9 ASP HB3 H 1 2.592 0.02 0.759 2 . . . . A 9 ASP HB3 . 30391 1
91 . 1 1 9 9 ASP C C 13 177.455 0.20 1.000 1 . . . . A 9 ASP C . 30391 1
92 . 1 1 9 9 ASP CA C 13 55.228 0.20 1.000 1 . . . . A 9 ASP CA . 30391 1
93 . 1 1 9 9 ASP CB C 13 40.890 0.20 1.000 1 . . . . A 9 ASP CB . 30391 1
94 . 1 1 9 9 ASP N N 15 119.127 0.20 1.000 1 . . . . A 9 ASP N . 30391 1
95 . 1 1 10 10 ALA H H 1 8.149 0.02 1.000 1 . . . . A 10 ALA H . 30391 1
96 . 1 1 10 10 ALA HA H 1 4.103 0.02 0.848 1 . . . . A 10 ALA HA . 30391 1
97 . 1 1 10 10 ALA HB1 H 1 1.395 0.02 1.000 1 . . . . A 10 ALA HB1 . 30391 1
98 . 1 1 10 10 ALA HB2 H 1 1.395 0.02 1.000 1 . . . . A 10 ALA HB2 . 30391 1
99 . 1 1 10 10 ALA HB3 H 1 1.395 0.02 1.000 1 . . . . A 10 ALA HB3 . 30391 1
100 . 1 1 10 10 ALA C C 13 179.782 0.20 1.000 1 . . . . A 10 ALA C . 30391 1
101 . 1 1 10 10 ALA CA C 13 54.207 0.20 1.000 1 . . . . A 10 ALA CA . 30391 1
102 . 1 1 10 10 ALA CB C 13 18.733 0.20 1.000 1 . . . . A 10 ALA CB . 30391 1
103 . 1 1 10 10 ALA N N 15 123.795 0.20 1.000 1 . . . . A 10 ALA N . 30391 1
104 . 1 1 11 11 GLU H H 1 8.211 0.02 1.000 1 . . . . A 11 GLU H . 30391 1
105 . 1 1 11 11 GLU HA H 1 4.147 0.02 1.000 1 . . . . A 11 GLU HA . 30391 1
106 . 1 1 11 11 GLU HB2 H 1 1.991 0.02 0.466 2 . . . . A 11 GLU HB2 . 30391 1
107 . 1 1 11 11 GLU HB3 H 1 1.991 0.02 0.440 2 . . . . A 11 GLU HB3 . 30391 1
108 . 1 1 11 11 GLU HG2 H 1 2.210 0.02 0.562 2 . . . . A 11 GLU HG2 . 30391 1
109 . 1 1 11 11 GLU HG3 H 1 2.210 0.02 0.440 2 . . . . A 11 GLU HG3 . 30391 1
110 . 1 1 11 11 GLU C C 13 177.952 0.20 1.000 1 . . . . A 11 GLU C . 30391 1
111 . 1 1 11 11 GLU CA C 13 58.195 0.20 1.000 1 . . . . A 11 GLU CA . 30391 1
112 . 1 1 11 11 GLU CB C 13 29.524 0.20 1.000 1 . . . . A 11 GLU CB . 30391 1
113 . 1 1 11 11 GLU CG C 13 36.016 0.20 1.000 1 . . . . A 11 GLU CG . 30391 1
114 . 1 1 11 11 GLU N N 15 119.479 0.20 1.000 1 . . . . A 11 GLU N . 30391 1
115 . 1 1 12 12 LEU H H 1 7.929 0.02 1.000 1 . . . . A 12 LEU H . 30391 1
116 . 1 1 12 12 LEU HA H 1 4.097 0.02 1.000 1 . . . . A 12 LEU HA . 30391 1
117 . 1 1 12 12 LEU HB2 H 1 1.710 0.02 0.474 2 . . . . A 12 LEU HB2 . 30391 1
118 . 1 1 12 12 LEU HB3 H 1 1.568 0.02 0.499 2 . . . . A 12 LEU HB3 . 30391 1
119 . 1 1 12 12 LEU HG H 1 1.568 0.02 0.499 1 . . . . A 12 LEU HG . 30391 1
120 . 1 1 12 12 LEU HD11 H 1 0.852 0.02 0.864 2 . . . . A 12 LEU HD11 . 30391 1
121 . 1 1 12 12 LEU HD12 H 1 0.852 0.02 0.864 2 . . . . A 12 LEU HD12 . 30391 1
122 . 1 1 12 12 LEU HD13 H 1 0.852 0.02 0.864 2 . . . . A 12 LEU HD13 . 30391 1
123 . 1 1 12 12 LEU HD21 H 1 0.852 0.02 0.856 2 . . . . A 12 LEU HD21 . 30391 1
124 . 1 1 12 12 LEU HD22 H 1 0.852 0.02 0.856 2 . . . . A 12 LEU HD22 . 30391 1
125 . 1 1 12 12 LEU HD23 H 1 0.852 0.02 0.856 2 . . . . A 12 LEU HD23 . 30391 1
126 . 1 1 12 12 LEU C C 13 179.111 0.20 1.000 1 . . . . A 12 LEU C . 30391 1
127 . 1 1 12 12 LEU CA C 13 57.170 0.20 1.000 1 . . . . A 12 LEU CA . 30391 1
128 . 1 1 12 12 LEU CB C 13 41.774 0.20 1.000 1 . . . . A 12 LEU CB . 30391 1
129 . 1 1 12 12 LEU CG C 13 27.100 0.20 0.174 1 . . . . A 12 LEU CG . 30391 1
130 . 1 1 12 12 LEU CD1 C 13 26.964 0.20 0.486 2 . . . . A 12 LEU CD1 . 30391 1
131 . 1 1 12 12 LEU CD2 C 13 24.808 0.20 0.582 2 . . . . A 12 LEU CD2 . 30391 1
132 . 1 1 12 12 LEU N N 15 120.651 0.20 1.000 1 . . . . A 12 LEU N . 30391 1
133 . 1 1 13 13 GLN H H 1 8.047 0.02 1.000 1 . . . . A 13 GLN H . 30391 1
134 . 1 1 13 13 GLN HA H 1 4.008 0.02 0.752 1 . . . . A 13 GLN HA . 30391 1
135 . 1 1 13 13 GLN HB2 H 1 2.016 0.02 0.487 2 . . . . A 13 GLN HB2 . 30391 1
136 . 1 1 13 13 GLN HB3 H 1 2.016 0.02 0.465 2 . . . . A 13 GLN HB3 . 30391 1
137 . 1 1 13 13 GLN HG2 H 1 2.337 0.02 0.496 2 . . . . A 13 GLN HG2 . 30391 1
138 . 1 1 13 13 GLN HG3 H 1 2.337 0.02 0.497 2 . . . . A 13 GLN HG3 . 30391 1
139 . 1 1 13 13 GLN C C 13 177.286 0.20 1.000 1 . . . . A 13 GLN C . 30391 1
140 . 1 1 13 13 GLN CA C 13 57.570 0.20 1.000 1 . . . . A 13 GLN CA . 30391 1
141 . 1 1 13 13 GLN CB C 13 28.518 0.20 1.000 1 . . . . A 13 GLN CB . 30391 1
142 . 1 1 13 13 GLN CG C 13 33.753 0.20 1.000 1 . . . . A 13 GLN CG . 30391 1
143 . 1 1 13 13 GLN N N 15 118.460 0.20 1.000 1 . . . . A 13 GLN N . 30391 1
144 . 1 1 14 14 ARG H H 1 7.950 0.02 1.000 1 . . . . A 14 ARG H . 30391 1
145 . 1 1 14 14 ARG HA H 1 4.091 0.02 0.638 1 . . . . A 14 ARG HA . 30391 1
146 . 1 1 14 14 ARG HB2 H 1 1.830 0.02 0.435 2 . . . . A 14 ARG HB2 . 30391 1
147 . 1 1 14 14 ARG HB3 H 1 1.830 0.02 0.476 2 . . . . A 14 ARG HB3 . 30391 1
148 . 1 1 14 14 ARG HG2 H 1 1.500 0.02 0.496 2 . . . . A 14 ARG HG2 . 30391 1
149 . 1 1 14 14 ARG HG3 H 1 1.500 0.02 0.493 2 . . . . A 14 ARG HG3 . 30391 1
150 . 1 1 14 14 ARG C C 13 177.831 0.20 1.000 1 . . . . A 14 ARG C . 30391 1
151 . 1 1 14 14 ARG CA C 13 58.253 0.20 1.000 1 . . . . A 14 ARG CA . 30391 1
152 . 1 1 14 14 ARG CB C 13 30.310 0.20 1.000 1 . . . . A 14 ARG CB . 30391 1
153 . 1 1 14 14 ARG CG C 13 27.290 0.20 1.000 1 . . . . A 14 ARG CG . 30391 1
154 . 1 1 14 14 ARG CD C 13 43.359 0.20 1.000 1 . . . . A 14 ARG CD . 30391 1
155 . 1 1 14 14 ARG N N 15 120.567 0.20 1.000 1 . . . . A 14 ARG N . 30391 1
156 . 1 1 15 15 LEU H H 1 8.043 0.02 1.000 1 . . . . A 15 LEU H . 30391 1
157 . 1 1 15 15 LEU HA H 1 4.208 0.02 0.646 1 . . . . A 15 LEU HA . 30391 1
158 . 1 1 15 15 LEU HB2 H 1 1.689 0.02 0.525 2 . . . . A 15 LEU HB2 . 30391 1
159 . 1 1 15 15 LEU HB3 H 1 1.689 0.02 0.553 2 . . . . A 15 LEU HB3 . 30391 1
160 . 1 1 15 15 LEU HG H 1 1.510 0.02 0.384 1 . . . . A 15 LEU HG . 30391 1
161 . 1 1 15 15 LEU HD11 H 1 0.814 0.02 0.642 2 . . . . A 15 LEU HD11 . 30391 1
162 . 1 1 15 15 LEU HD12 H 1 0.814 0.02 0.642 2 . . . . A 15 LEU HD12 . 30391 1
163 . 1 1 15 15 LEU HD13 H 1 0.814 0.02 0.642 2 . . . . A 15 LEU HD13 . 30391 1
164 . 1 1 15 15 LEU HD21 H 1 0.814 0.02 0.710 2 . . . . A 15 LEU HD21 . 30391 1
165 . 1 1 15 15 LEU HD22 H 1 0.814 0.02 0.710 2 . . . . A 15 LEU HD22 . 30391 1
166 . 1 1 15 15 LEU HD23 H 1 0.814 0.02 0.710 2 . . . . A 15 LEU HD23 . 30391 1
167 . 1 1 15 15 LEU C C 13 178.580 0.20 1.000 1 . . . . A 15 LEU C . 30391 1
168 . 1 1 15 15 LEU CA C 13 56.712 0.20 1.000 1 . . . . A 15 LEU CA . 30391 1
169 . 1 1 15 15 LEU CB C 13 42.183 0.20 1.000 1 . . . . A 15 LEU CB . 30391 1
170 . 1 1 15 15 LEU CG C 13 27.340 0.20 0.104 1 . . . . A 15 LEU CG . 30391 1
171 . 1 1 15 15 LEU CD1 C 13 24.959 0.20 1.000 2 . . . . A 15 LEU CD1 . 30391 1
172 . 1 1 15 15 LEU CD2 C 13 23.424 0.20 1.000 2 . . . . A 15 LEU CD2 . 30391 1
173 . 1 1 15 15 LEU N N 15 120.555 0.20 1.000 1 . . . . A 15 LEU N . 30391 1
174 . 1 1 16 16 LYS H H 1 8.034 0.02 1.000 1 . . . . A 16 LYS H . 30391 1
175 . 1 1 16 16 LYS HA H 1 4.074 0.02 1.000 1 . . . . A 16 LYS HA . 30391 1
176 . 1 1 16 16 LYS HB2 H 1 1.778 0.02 0.462 2 . . . . A 16 LYS HB2 . 30391 1
177 . 1 1 16 16 LYS HB3 H 1 1.778 0.02 0.463 2 . . . . A 16 LYS HB3 . 30391 1
178 . 1 1 16 16 LYS HG2 H 1 1.352 0.02 0.458 2 . . . . A 16 LYS HG2 . 30391 1
179 . 1 1 16 16 LYS HG3 H 1 1.352 0.02 0.242 2 . . . . A 16 LYS HG3 . 30391 1
180 . 1 1 16 16 LYS C C 13 177.555 0.20 1.000 1 . . . . A 16 LYS C . 30391 1
181 . 1 1 16 16 LYS CA C 13 57.942 0.20 1.000 1 . . . . A 16 LYS CA . 30391 1
182 . 1 1 16 16 LYS CB C 13 32.723 0.20 1.000 1 . . . . A 16 LYS CB . 30391 1
183 . 1 1 16 16 LYS CG C 13 24.993 0.20 1.000 1 . . . . A 16 LYS CG . 30391 1
184 . 1 1 16 16 LYS CD C 13 29.322 0.20 1.000 1 . . . . A 16 LYS CD . 30391 1
185 . 1 1 16 16 LYS N N 15 120.119 0.20 1.000 1 . . . . A 16 LYS N . 30391 1
186 . 1 1 17 17 ASN H H 1 8.243 0.02 1.000 1 . . . . A 17 ASN H . 30391 1
187 . 1 1 17 17 ASN HA H 1 4.575 0.02 1.000 1 . . . . A 17 ASN HA . 30391 1
188 . 1 1 17 17 ASN HB2 H 1 2.791 0.02 0.510 2 . . . . A 17 ASN HB2 . 30391 1
189 . 1 1 17 17 ASN HB3 H 1 2.791 0.02 0.857 2 . . . . A 17 ASN HB3 . 30391 1
190 . 1 1 17 17 ASN CA C 13 53.909 0.20 1.000 1 . . . . A 17 ASN CA . 30391 1
191 . 1 1 17 17 ASN CB C 13 38.701 0.20 1.000 1 . . . . A 17 ASN CB . 30391 1
192 . 1 1 17 17 ASN N N 15 118.737 0.20 1.000 1 . . . . A 17 ASN N . 30391 1
193 . 1 1 18 18 GLU H H 1 8.296 0.02 1.000 1 . . . . A 18 GLU H . 30391 1
194 . 1 1 18 18 GLU HA H 1 4.144 0.02 1.000 1 . . . . A 18 GLU HA . 30391 1
195 . 1 1 18 18 GLU HB2 H 1 1.972 0.02 0.547 2 . . . . A 18 GLU HB2 . 30391 1
196 . 1 1 18 18 GLU HB3 H 1 1.972 0.02 0.478 2 . . . . A 18 GLU HB3 . 30391 1
197 . 1 1 18 18 GLU HG2 H 1 2.292 0.02 0.462 2 . . . . A 18 GLU HG2 . 30391 1
198 . 1 1 18 18 GLU HG3 H 1 2.160 0.02 0.387 2 . . . . A 18 GLU HG3 . 30391 1
199 . 1 1 18 18 GLU C C 13 177.041 0.20 1.000 1 . . . . A 18 GLU C . 30391 1
200 . 1 1 18 18 GLU CA C 13 57.707 0.20 1.000 1 . . . . A 18 GLU CA . 30391 1
201 . 1 1 18 18 GLU CB C 13 30.121 0.20 1.000 1 . . . . A 18 GLU CB . 30391 1
202 . 1 1 18 18 GLU CG C 13 36.434 0.20 1.000 1 . . . . A 18 GLU CG . 30391 1
203 . 1 1 18 18 GLU N N 15 121.111 0.20 1.000 1 . . . . A 18 GLU N . 30391 1
204 . 1 1 19 19 ARG H H 1 8.221 0.02 1.000 1 . . . . A 19 ARG H . 30391 1
205 . 1 1 19 19 ARG HA H 1 4.220 0.02 0.200 1 . . . . A 19 ARG HA . 30391 1
206 . 1 1 19 19 ARG HB2 H 1 1.780 0.02 0.362 2 . . . . A 19 ARG HB2 . 30391 1
207 . 1 1 19 19 ARG HB3 H 1 1.780 0.02 0.318 2 . . . . A 19 ARG HB3 . 30391 1
208 . 1 1 19 19 ARG HG2 H 1 1.340 0.02 0.317 2 . . . . A 19 ARG HG2 . 30391 1
209 . 1 1 19 19 ARG HG3 H 1 1.340 0.02 0.074 2 . . . . A 19 ARG HG3 . 30391 1
210 . 1 1 19 19 ARG HD2 H 1 3.120 0.02 0.542 2 . . . . A 19 ARG HD2 . 30391 1
211 . 1 1 19 19 ARG HD3 H 1 3.120 0.02 0.787 2 . . . . A 19 ARG HD3 . 30391 1
212 . 1 1 19 19 ARG C C 13 176.928 0.20 1.000 1 . . . . A 19 ARG C . 30391 1
213 . 1 1 19 19 ARG CA C 13 56.790 0.20 1.000 1 . . . . A 19 ARG CA . 30391 1
214 . 1 1 19 19 ARG CB C 13 29.942 0.20 1.000 1 . . . . A 19 ARG CB . 30391 1
215 . 1 1 19 19 ARG CG C 13 27.252 0.20 1.000 1 . . . . A 19 ARG CG . 30391 1
216 . 1 1 19 19 ARG N N 15 120.496 0.20 1.000 1 . . . . A 19 ARG N . 30391 1
217 . 1 1 20 20 HIS H H 1 8.359 0.02 1.000 1 . . . . A 20 HIS H . 30391 1
218 . 1 1 20 20 HIS HA H 1 4.516 0.02 1.000 1 . . . . A 20 HIS HA . 30391 1
219 . 1 1 20 20 HIS HB2 H 1 3.142 0.02 1.000 2 . . . . A 20 HIS HB2 . 30391 1
220 . 1 1 20 20 HIS HB3 H 1 3.142 0.02 1.000 2 . . . . A 20 HIS HB3 . 30391 1
221 . 1 1 20 20 HIS C C 13 175.818 0.20 1.000 1 . . . . A 20 HIS C . 30391 1
222 . 1 1 20 20 HIS CA C 13 57.107 0.20 1.000 1 . . . . A 20 HIS CA . 30391 1
223 . 1 1 20 20 HIS CB C 13 29.839 0.20 1.000 1 . . . . A 20 HIS CB . 30391 1
224 . 1 1 20 20 HIS N N 15 120.703 0.20 1.000 1 . . . . A 20 HIS N . 30391 1
225 . 1 1 21 21 GLU H H 1 8.579 0.02 1.000 1 . . . . A 21 GLU H . 30391 1
226 . 1 1 21 21 GLU HA H 1 4.107 0.02 1.000 1 . . . . A 21 GLU HA . 30391 1
227 . 1 1 21 21 GLU HB2 H 1 1.966 0.02 0.691 2 . . . . A 21 GLU HB2 . 30391 1
228 . 1 1 21 21 GLU HB3 H 1 1.966 0.02 0.368 2 . . . . A 21 GLU HB3 . 30391 1
229 . 1 1 21 21 GLU HG2 H 1 2.220 0.02 0.353 2 . . . . A 21 GLU HG2 . 30391 1
230 . 1 1 21 21 GLU HG3 H 1 2.220 0.02 0.099 2 . . . . A 21 GLU HG3 . 30391 1
231 . 1 1 21 21 GLU C C 13 177.665 0.20 1.000 1 . . . . A 21 GLU C . 30391 1
232 . 1 1 21 21 GLU CA C 13 57.927 0.20 1.000 1 . . . . A 21 GLU CA . 30391 1
233 . 1 1 21 21 GLU CB C 13 29.925 0.20 1.000 1 . . . . A 21 GLU CB . 30391 1
234 . 1 1 21 21 GLU CG C 13 36.390 0.20 1.000 1 . . . . A 21 GLU CG . 30391 1
235 . 1 1 21 21 GLU N N 15 121.487 0.20 1.000 1 . . . . A 21 GLU N . 30391 1
236 . 1 1 22 22 GLU H H 1 8.509 0.02 1.000 1 . . . . A 22 GLU H . 30391 1
237 . 1 1 22 22 GLU HA H 1 4.061 0.02 1.000 1 . . . . A 22 GLU HA . 30391 1
238 . 1 1 22 22 GLU HB2 H 1 1.999 0.02 0.612 2 . . . . A 22 GLU HB2 . 30391 1
239 . 1 1 22 22 GLU HB3 H 1 1.999 0.02 0.369 2 . . . . A 22 GLU HB3 . 30391 1
240 . 1 1 22 22 GLU HG2 H 1 2.240 0.02 0.103 2 . . . . A 22 GLU HG2 . 30391 1
241 . 1 1 22 22 GLU HG3 H 1 2.240 0.02 0.091 2 . . . . A 22 GLU HG3 . 30391 1
242 . 1 1 22 22 GLU C C 13 177.702 0.20 1.000 1 . . . . A 22 GLU C . 30391 1
243 . 1 1 22 22 GLU CA C 13 58.376 0.20 1.000 1 . . . . A 22 GLU CA . 30391 1
244 . 1 1 22 22 GLU CB C 13 29.829 0.20 1.000 1 . . . . A 22 GLU CB . 30391 1
245 . 1 1 22 22 GLU CG C 13 36.393 0.20 1.000 1 . . . . A 22 GLU CG . 30391 1
246 . 1 1 22 22 GLU N N 15 121.273 0.20 1.000 1 . . . . A 22 GLU N . 30391 1
247 . 1 1 23 23 ALA H H 1 8.241 0.02 1.000 1 . . . . A 23 ALA H . 30391 1
248 . 1 1 23 23 ALA HA H 1 4.144 0.02 1.000 1 . . . . A 23 ALA HA . 30391 1
249 . 1 1 23 23 ALA HB1 H 1 1.390 0.02 0.332 1 . . . . A 23 ALA HB1 . 30391 1
250 . 1 1 23 23 ALA HB2 H 1 1.390 0.02 0.332 1 . . . . A 23 ALA HB2 . 30391 1
251 . 1 1 23 23 ALA HB3 H 1 1.390 0.02 0.332 1 . . . . A 23 ALA HB3 . 30391 1
252 . 1 1 23 23 ALA C C 13 179.700 0.20 1.000 1 . . . . A 23 ALA C . 30391 1
253 . 1 1 23 23 ALA CA C 13 54.012 0.20 1.000 1 . . . . A 23 ALA CA . 30391 1
254 . 1 1 23 23 ALA CB C 13 18.778 0.20 1.000 1 . . . . A 23 ALA CB . 30391 1
255 . 1 1 23 23 ALA N N 15 123.309 0.20 1.000 1 . . . . A 23 ALA N . 30391 1
256 . 1 1 24 24 GLU H H 1 8.189 0.02 1.000 1 . . . . A 24 GLU H . 30391 1
257 . 1 1 24 24 GLU HA H 1 4.130 0.02 0.354 1 . . . . A 24 GLU HA . 30391 1
258 . 1 1 24 24 GLU HB2 H 1 1.974 0.02 0.493 2 . . . . A 24 GLU HB2 . 30391 1
259 . 1 1 24 24 GLU HB3 H 1 1.974 0.02 0.476 2 . . . . A 24 GLU HB3 . 30391 1
260 . 1 1 24 24 GLU HG2 H 1 2.145 0.02 0.500 2 . . . . A 24 GLU HG2 . 30391 1
261 . 1 1 24 24 GLU HG3 H 1 2.145 0.02 0.490 2 . . . . A 24 GLU HG3 . 30391 1
262 . 1 1 24 24 GLU C C 13 177.897 0.20 1.000 1 . . . . A 24 GLU C . 30391 1
263 . 1 1 24 24 GLU CA C 13 58.095 0.20 1.000 1 . . . . A 24 GLU CA . 30391 1
264 . 1 1 24 24 GLU CB C 13 29.761 0.20 1.000 1 . . . . A 24 GLU CB . 30391 1
265 . 1 1 24 24 GLU CG C 13 36.110 0.20 1.000 1 . . . . A 24 GLU CG . 30391 1
266 . 1 1 24 24 GLU N N 15 119.792 0.20 1.000 1 . . . . A 24 GLU N . 30391 1
267 . 1 1 25 25 LEU H H 1 7.992 0.02 1.000 1 . . . . A 25 LEU H . 30391 1
268 . 1 1 25 25 LEU HA H 1 4.056 0.02 1.000 1 . . . . A 25 LEU HA . 30391 1
269 . 1 1 25 25 LEU HB2 H 1 1.726 0.02 0.504 2 . . . . A 25 LEU HB2 . 30391 1
270 . 1 1 25 25 LEU HB3 H 1 1.726 0.02 0.471 2 . . . . A 25 LEU HB3 . 30391 1
271 . 1 1 25 25 LEU HG H 1 1.530 0.02 0.475 1 . . . . A 25 LEU HG . 30391 1
272 . 1 1 25 25 LEU HD11 H 1 0.834 0.02 0.861 2 . . . . A 25 LEU HD11 . 30391 1
273 . 1 1 25 25 LEU HD12 H 1 0.834 0.02 0.861 2 . . . . A 25 LEU HD12 . 30391 1
274 . 1 1 25 25 LEU HD13 H 1 0.834 0.02 0.861 2 . . . . A 25 LEU HD13 . 30391 1
275 . 1 1 25 25 LEU HD21 H 1 0.834 0.02 0.861 2 . . . . A 25 LEU HD21 . 30391 1
276 . 1 1 25 25 LEU HD22 H 1 0.834 0.02 0.861 2 . . . . A 25 LEU HD22 . 30391 1
277 . 1 1 25 25 LEU HD23 H 1 0.834 0.02 0.861 2 . . . . A 25 LEU HD23 . 30391 1
278 . 1 1 25 25 LEU C C 13 179.346 0.20 1.000 1 . . . . A 25 LEU C . 30391 1
279 . 1 1 25 25 LEU CA C 13 57.348 0.20 1.000 1 . . . . A 25 LEU CA . 30391 1
280 . 1 1 25 25 LEU CB C 13 41.747 0.20 1.000 1 . . . . A 25 LEU CB . 30391 1
281 . 1 1 25 25 LEU CG C 13 27.040 0.20 0.236 1 . . . . A 25 LEU CG . 30391 1
282 . 1 1 25 25 LEU CD1 C 13 24.866 0.20 0.619 2 . . . . A 25 LEU CD1 . 30391 1
283 . 1 1 25 25 LEU CD2 C 13 23.530 0.20 0.329 2 . . . . A 25 LEU CD2 . 30391 1
284 . 1 1 25 25 LEU N N 15 120.663 0.20 1.000 1 . . . . A 25 LEU N . 30391 1
285 . 1 1 26 26 GLU H H 1 8.086 0.02 1.000 1 . . . . A 26 GLU H . 30391 1
286 . 1 1 26 26 GLU HA H 1 4.012 0.02 1.000 1 . . . . A 26 GLU HA . 30391 1
287 . 1 1 26 26 GLU HB2 H 1 2.006 0.02 0.556 2 . . . . A 26 GLU HB2 . 30391 1
288 . 1 1 26 26 GLU HB3 H 1 2.006 0.02 0.424 2 . . . . A 26 GLU HB3 . 30391 1
289 . 1 1 26 26 GLU HG2 H 1 2.240 0.02 0.487 2 . . . . A 26 GLU HG2 . 30391 1
290 . 1 1 26 26 GLU HG3 H 1 2.240 0.02 0.111 2 . . . . A 26 GLU HG3 . 30391 1
291 . 1 1 26 26 GLU C C 13 178.417 0.20 1.000 1 . . . . A 26 GLU C . 30391 1
292 . 1 1 26 26 GLU CA C 13 58.462 0.20 1.000 1 . . . . A 26 GLU CA . 30391 1
293 . 1 1 26 26 GLU CB C 13 29.512 0.20 1.000 1 . . . . A 26 GLU CB . 30391 1
294 . 1 1 26 26 GLU CG C 13 36.125 0.20 1.000 1 . . . . A 26 GLU CG . 30391 1
295 . 1 1 26 26 GLU N N 15 119.410 0.20 1.000 1 . . . . A 26 GLU N . 30391 1
296 . 1 1 27 27 ARG H H 1 8.020 0.02 1.000 1 . . . . A 27 ARG H . 30391 1
297 . 1 1 27 27 ARG HA H 1 4.078 0.02 1.000 1 . . . . A 27 ARG HA . 30391 1
298 . 1 1 27 27 ARG HB2 H 1 1.840 0.02 0.472 2 . . . . A 27 ARG HB2 . 30391 1
299 . 1 1 27 27 ARG HB3 H 1 1.840 0.02 0.497 2 . . . . A 27 ARG HB3 . 30391 1
300 . 1 1 27 27 ARG HG2 H 1 1.547 0.02 0.190 2 . . . . A 27 ARG HG2 . 30391 1
301 . 1 1 27 27 ARG HG3 H 1 1.547 0.02 0.052 2 . . . . A 27 ARG HG3 . 30391 1
302 . 1 1 27 27 ARG C C 13 178.173 0.20 1.000 1 . . . . A 27 ARG C . 30391 1
303 . 1 1 27 27 ARG CA C 13 58.456 0.20 1.000 1 . . . . A 27 ARG CA . 30391 1
304 . 1 1 27 27 ARG CB C 13 30.179 0.20 1.000 1 . . . . A 27 ARG CB . 30391 1
305 . 1 1 27 27 ARG CG C 13 27.314 0.20 1.000 1 . . . . A 27 ARG CG . 30391 1
306 . 1 1 27 27 ARG CD C 13 43.266 0.20 1.000 1 . . . . A 27 ARG CD . 30391 1
307 . 1 1 27 27 ARG N N 15 121.156 0.20 1.000 1 . . . . A 27 ARG N . 30391 1
308 . 1 1 28 28 LEU H H 1 8.085 0.02 1.000 1 . . . . A 28 LEU H . 30391 1
309 . 1 1 28 28 LEU HA H 1 4.077 0.02 1.000 1 . . . . A 28 LEU HA . 30391 1
310 . 1 1 28 28 LEU HB2 H 1 1.708 0.02 0.530 2 . . . . A 28 LEU HB2 . 30391 1
311 . 1 1 28 28 LEU HB3 H 1 1.708 0.02 0.441 2 . . . . A 28 LEU HB3 . 30391 1
312 . 1 1 28 28 LEU HG H 1 1.502 0.02 0.506 1 . . . . A 28 LEU HG . 30391 1
313 . 1 1 28 28 LEU HD11 H 1 0.807 0.02 0.645 2 . . . . A 28 LEU HD11 . 30391 1
314 . 1 1 28 28 LEU HD12 H 1 0.807 0.02 0.645 2 . . . . A 28 LEU HD12 . 30391 1
315 . 1 1 28 28 LEU HD13 H 1 0.807 0.02 0.645 2 . . . . A 28 LEU HD13 . 30391 1
316 . 1 1 28 28 LEU HD21 H 1 0.807 0.02 0.696 2 . . . . A 28 LEU HD21 . 30391 1
317 . 1 1 28 28 LEU HD22 H 1 0.807 0.02 0.696 2 . . . . A 28 LEU HD22 . 30391 1
318 . 1 1 28 28 LEU HD23 H 1 0.807 0.02 0.696 2 . . . . A 28 LEU HD23 . 30391 1
319 . 1 1 28 28 LEU C C 13 178.922 0.20 1.000 1 . . . . A 28 LEU C . 30391 1
320 . 1 1 28 28 LEU CA C 13 56.700 0.20 1.000 1 . . . . A 28 LEU CA . 30391 1
321 . 1 1 28 28 LEU CB C 13 41.998 0.20 1.000 1 . . . . A 28 LEU CB . 30391 1
322 . 1 1 28 28 LEU CG C 13 26.929 0.20 1.000 1 . . . . A 28 LEU CG . 30391 1
323 . 1 1 28 28 LEU CD1 C 13 23.414 0.20 0.822 2 . . . . A 28 LEU CD1 . 30391 1
324 . 1 1 28 28 LEU CD2 C 13 25.100 0.20 0.175 2 . . . . A 28 LEU CD2 . 30391 1
325 . 1 1 28 28 LEU N N 15 120.296 0.20 1.000 1 . . . . A 28 LEU N . 30391 1
326 . 1 1 29 29 LYS H H 1 7.990 0.02 1.000 1 . . . . A 29 LYS H . 30391 1
327 . 1 1 29 29 LYS HA H 1 4.057 0.02 1.000 1 . . . . A 29 LYS HA . 30391 1
328 . 1 1 29 29 LYS HB2 H 1 1.812 0.02 0.511 2 . . . . A 29 LYS HB2 . 30391 1
329 . 1 1 29 29 LYS HB3 H 1 1.812 0.02 0.417 2 . . . . A 29 LYS HB3 . 30391 1
330 . 1 1 29 29 LYS HG2 H 1 1.325 0.02 0.502 2 . . . . A 29 LYS HG2 . 30391 1
331 . 1 1 29 29 LYS HG3 H 1 1.325 0.02 0.476 2 . . . . A 29 LYS HG3 . 30391 1
332 . 1 1 29 29 LYS HD2 H 1 1.477 0.02 0.227 2 . . . . A 29 LYS HD2 . 30391 1
333 . 1 1 29 29 LYS HD3 H 1 1.477 0.02 0.232 2 . . . . A 29 LYS HD3 . 30391 1
334 . 1 1 29 29 LYS C C 13 178.005 0.20 1.000 1 . . . . A 29 LYS C . 30391 1
335 . 1 1 29 29 LYS CA C 13 58.358 0.20 1.000 1 . . . . A 29 LYS CA . 30391 1
336 . 1 1 29 29 LYS CB C 13 32.651 0.20 1.000 1 . . . . A 29 LYS CB . 30391 1
337 . 1 1 29 29 LYS CG C 13 25.072 0.20 1.000 1 . . . . A 29 LYS CG . 30391 1
338 . 1 1 29 29 LYS CD C 13 29.507 0.20 1.000 1 . . . . A 29 LYS CD . 30391 1
339 . 1 1 29 29 LYS N N 15 120.049 0.20 1.000 1 . . . . A 29 LYS N . 30391 1
340 . 1 1 30 30 SER H H 1 8.076 0.02 1.000 1 . . . . A 30 SER H . 30391 1
341 . 1 1 30 30 SER HA H 1 4.282 0.02 1.000 1 . . . . A 30 SER HA . 30391 1
342 . 1 1 30 30 SER HB2 H 1 3.890 0.02 0.843 2 . . . . A 30 SER HB2 . 30391 1
343 . 1 1 30 30 SER HB3 H 1 3.890 0.02 0.534 2 . . . . A 30 SER HB3 . 30391 1
344 . 1 1 30 30 SER C C 13 175.435 0.20 1.000 1 . . . . A 30 SER C . 30391 1
345 . 1 1 30 30 SER CA C 13 59.810 0.20 1.000 1 . . . . A 30 SER CA . 30391 1
346 . 1 1 30 30 SER CB C 13 63.500 0.20 1.000 1 . . . . A 30 SER CB . 30391 1
347 . 1 1 30 30 SER N N 15 115.505 0.20 1.000 1 . . . . A 30 SER N . 30391 1
348 . 1 1 31 31 GLU H H 1 8.230 0.02 1.000 1 . . . . A 31 GLU H . 30391 1
349 . 1 1 31 31 GLU HA H 1 4.162 0.02 1.000 1 . . . . A 31 GLU HA . 30391 1
350 . 1 1 31 31 GLU HB2 H 1 1.930 0.02 0.511 2 . . . . A 31 GLU HB2 . 30391 1
351 . 1 1 31 31 GLU HB3 H 1 1.930 0.02 0.506 2 . . . . A 31 GLU HB3 . 30391 1
352 . 1 1 31 31 GLU HG2 H 1 2.211 0.02 0.524 2 . . . . A 31 GLU HG2 . 30391 1
353 . 1 1 31 31 GLU HG3 H 1 2.211 0.02 0.459 2 . . . . A 31 GLU HG3 . 30391 1
354 . 1 1 31 31 GLU C C 13 176.700 0.20 1.000 1 . . . . A 31 GLU C . 30391 1
355 . 1 1 31 31 GLU CA C 13 56.942 0.20 0.726 1 . . . . A 31 GLU CA . 30391 1
356 . 1 1 31 31 GLU CB C 13 30.085 0.20 0.898 1 . . . . A 31 GLU CB . 30391 1
357 . 1 1 31 31 GLU CG C 13 36.235 0.20 1.000 1 . . . . A 31 GLU CG . 30391 1
358 . 1 1 31 31 GLU N N 15 122.296 0.20 1.000 1 . . . . A 31 GLU N . 30391 1
359 . 1 1 32 32 ARG H H 1 8.267 0.02 1.000 1 . . . . A 32 ARG H . 30391 1
360 . 1 1 32 32 ARG HA H 1 4.140 0.02 1.000 1 . . . . A 32 ARG HA . 30391 1
361 . 1 1 32 32 ARG HB2 H 1 2.098 0.02 0.494 2 . . . . A 32 ARG HB2 . 30391 1
362 . 1 1 32 32 ARG HB3 H 1 1.830 0.02 0.492 2 . . . . A 32 ARG HB3 . 30391 1
363 . 1 1 32 32 ARG HG2 H 1 1.836 0.02 0.495 2 . . . . A 32 ARG HG2 . 30391 1
364 . 1 1 32 32 ARG HG3 H 1 1.836 0.02 0.494 2 . . . . A 32 ARG HG3 . 30391 1
365 . 1 1 32 32 ARG C C 13 176.150 0.20 1.000 1 . . . . A 32 ARG C . 30391 1
366 . 1 1 32 32 ARG CA C 13 56.807 0.20 1.000 1 . . . . A 32 ARG CA . 30391 1
367 . 1 1 32 32 ARG CB C 13 30.454 0.20 1.000 1 . . . . A 32 ARG CB . 30391 1
368 . 1 1 32 32 ARG N N 15 121.508 0.20 1.000 1 . . . . A 32 ARG N . 30391 1
369 . 1 1 33 33 HIS H H 1 8.436 0.02 1.000 1 . . . . A 33 HIS H . 30391 1
370 . 1 1 33 33 HIS HA H 1 4.613 0.02 1.000 1 . . . . A 33 HIS HA . 30391 1
371 . 1 1 33 33 HIS HB2 H 1 3.116 0.02 0.446 2 . . . . A 33 HIS HB2 . 30391 1
372 . 1 1 33 33 HIS HB3 H 1 3.116 0.02 0.404 2 . . . . A 33 HIS HB3 . 30391 1
373 . 1 1 33 33 HIS C C 13 174.621 0.20 1.000 1 . . . . A 33 HIS C . 30391 1
374 . 1 1 33 33 HIS CA C 13 55.300 0.20 1.000 1 . . . . A 33 HIS CA . 30391 1
375 . 1 1 33 33 HIS CB C 13 29.922 0.20 1.000 1 . . . . A 33 HIS CB . 30391 1
376 . 1 1 33 33 HIS N N 15 119.738 0.20 1.000 1 . . . . A 33 HIS N . 30391 1
377 . 1 1 34 34 ASP H H 1 8.272 0.02 1.000 1 . . . . A 34 ASP H . 30391 1
378 . 1 1 34 34 ASP HA H 1 4.160 0.02 0.325 1 . . . . A 34 ASP HA . 30391 1
379 . 1 1 34 34 ASP HB2 H 1 2.594 0.02 1.000 2 . . . . A 34 ASP HB2 . 30391 1
380 . 1 1 34 34 ASP HB3 H 1 2.594 0.02 0.772 2 . . . . A 34 ASP HB3 . 30391 1
381 . 1 1 34 34 ASP C C 13 176.966 0.20 1.000 1 . . . . A 34 ASP C . 30391 1
382 . 1 1 34 34 ASP CA C 13 56.900 0.20 1.000 1 . . . . A 34 ASP CA . 30391 1
383 . 1 1 34 34 ASP CB C 13 40.793 0.20 1.000 1 . . . . A 34 ASP CB . 30391 1
384 . 1 1 34 34 ASP N N 15 123.747 0.20 1.000 1 . . . . A 34 ASP N . 30391 1
385 . 1 1 35 35 HIS H H 1 8.320 0.02 1.000 1 . . . . A 35 HIS H . 30391 1
386 . 1 1 35 35 HIS HA H 1 4.365 0.02 1.000 1 . . . . A 35 HIS HA . 30391 1
387 . 1 1 35 35 HIS HB2 H 1 3.156 0.02 1.000 2 . . . . A 35 HIS HB2 . 30391 1
388 . 1 1 35 35 HIS HB3 H 1 3.156 0.02 1.000 2 . . . . A 35 HIS HB3 . 30391 1
389 . 1 1 35 35 HIS C C 13 176.135 0.20 1.000 1 . . . . A 35 HIS C . 30391 1
390 . 1 1 35 35 HIS CA C 13 57.992 0.20 1.000 1 . . . . A 35 HIS CA . 30391 1
391 . 1 1 35 35 HIS CB C 13 29.996 0.20 1.000 1 . . . . A 35 HIS CB . 30391 1
392 . 1 1 35 35 HIS N N 15 119.484 0.20 1.000 1 . . . . A 35 HIS N . 30391 1
393 . 1 1 36 36 ASP H H 1 8.427 0.02 1.000 1 . . . . A 36 ASP H . 30391 1
394 . 1 1 36 36 ASP HA H 1 4.399 0.02 0.767 1 . . . . A 36 ASP HA . 30391 1
395 . 1 1 36 36 ASP HB2 H 1 2.639 0.02 0.547 2 . . . . A 36 ASP HB2 . 30391 1
396 . 1 1 36 36 ASP HB3 H 1 2.639 0.02 0.078 2 . . . . A 36 ASP HB3 . 30391 1
397 . 1 1 36 36 ASP C C 13 177.633 0.20 1.000 1 . . . . A 36 ASP C . 30391 1
398 . 1 1 36 36 ASP CA C 13 55.722 0.20 1.000 1 . . . . A 36 ASP CA . 30391 1
399 . 1 1 36 36 ASP CB C 13 40.549 0.20 1.000 1 . . . . A 36 ASP CB . 30391 1
400 . 1 1 36 36 ASP N N 15 120.634 0.20 1.000 1 . . . . A 36 ASP N . 30391 1
401 . 1 1 37 37 LYS H H 1 8.193 0.02 1.000 1 . . . . A 37 LYS H . 30391 1
402 . 1 1 37 37 LYS HA H 1 4.098 0.02 1.000 1 . . . . A 37 LYS HA . 30391 1
403 . 1 1 37 37 LYS HB2 H 1 1.740 0.02 0.462 2 . . . . A 37 LYS HB2 . 30391 1
404 . 1 1 37 37 LYS HB3 H 1 1.740 0.02 0.054 2 . . . . A 37 LYS HB3 . 30391 1
405 . 1 1 37 37 LYS HG2 H 1 1.397 0.02 0.326 2 . . . . A 37 LYS HG2 . 30391 1
406 . 1 1 37 37 LYS HG3 H 1 1.397 0.02 0.100 2 . . . . A 37 LYS HG3 . 30391 1
407 . 1 1 37 37 LYS C C 13 177.831 0.20 1.000 1 . . . . A 37 LYS C . 30391 1
408 . 1 1 37 37 LYS CA C 13 58.092 0.20 1.000 1 . . . . A 37 LYS CA . 30391 1
409 . 1 1 37 37 LYS CB C 13 32.617 0.20 1.000 1 . . . . A 37 LYS CB . 30391 1
410 . 1 1 37 37 LYS CG C 13 24.880 0.20 1.000 1 . . . . A 37 LYS CG . 30391 1
411 . 1 1 37 37 LYS CD C 13 29.524 0.20 1.000 1 . . . . A 37 LYS CD . 30391 1
412 . 1 1 37 37 LYS CE C 13 41.076 0.20 1.000 1 . . . . A 37 LYS CE . 30391 1
413 . 1 1 37 37 LYS N N 15 122.340 0.20 1.000 1 . . . . A 37 LYS N . 30391 1
414 . 1 1 38 38 LYS H H 1 8.169 0.02 1.000 1 . . . . A 38 LYS H . 30391 1
415 . 1 1 38 38 LYS HA H 1 4.167 0.02 0.606 1 . . . . A 38 LYS HA . 30391 1
416 . 1 1 38 38 LYS HB2 H 1 1.750 0.02 0.483 2 . . . . A 38 LYS HB2 . 30391 1
417 . 1 1 38 38 LYS HB3 H 1 1.750 0.02 0.104 2 . . . . A 38 LYS HB3 . 30391 1
418 . 1 1 38 38 LYS HG2 H 1 1.360 0.02 0.346 2 . . . . A 38 LYS HG2 . 30391 1
419 . 1 1 38 38 LYS HG3 H 1 1.360 0.02 0.072 2 . . . . A 38 LYS HG3 . 30391 1
420 . 1 1 38 38 LYS HD2 H 1 1.781 0.02 0.493 2 . . . . A 38 LYS HD2 . 30391 1
421 . 1 1 38 38 LYS HD3 H 1 1.781 0.02 0.493 2 . . . . A 38 LYS HD3 . 30391 1
422 . 1 1 38 38 LYS HE2 H 1 2.791 0.02 0.750 2 . . . . A 38 LYS HE2 . 30391 1
423 . 1 1 38 38 LYS HE3 H 1 2.791 0.02 0.768 2 . . . . A 38 LYS HE3 . 30391 1
424 . 1 1 38 38 LYS C C 13 178.603 0.20 1.000 1 . . . . A 38 LYS C . 30391 1
425 . 1 1 38 38 LYS CA C 13 57.975 0.20 0.881 1 . . . . A 38 LYS CA . 30391 1
426 . 1 1 38 38 LYS CB C 13 32.800 0.20 0.074 1 . . . . A 38 LYS CB . 30391 1
427 . 1 1 38 38 LYS CG C 13 25.103 0.20 1.000 1 . . . . A 38 LYS CG . 30391 1
428 . 1 1 38 38 LYS CE C 13 41.250 0.20 1.000 1 . . . . A 38 LYS CE . 30391 1
429 . 1 1 38 38 LYS N N 15 120.826 0.20 1.000 1 . . . . A 38 LYS N . 30391 1
430 . 1 1 39 39 GLU H H 1 8.295 0.02 1.000 1 . . . . A 39 GLU H . 30391 1
431 . 1 1 39 39 GLU HA H 1 4.106 0.02 0.871 1 . . . . A 39 GLU HA . 30391 1
432 . 1 1 39 39 GLU HB2 H 1 1.924 0.02 0.619 2 . . . . A 39 GLU HB2 . 30391 1
433 . 1 1 39 39 GLU HB3 H 1 1.924 0.02 0.077 2 . . . . A 39 GLU HB3 . 30391 1
434 . 1 1 39 39 GLU HG2 H 1 2.137 0.02 0.082 2 . . . . A 39 GLU HG2 . 30391 1
435 . 1 1 39 39 GLU HG3 H 1 2.137 0.02 0.062 2 . . . . A 39 GLU HG3 . 30391 1
436 . 1 1 39 39 GLU C C 13 177.728 0.20 0.009 1 . . . . A 39 GLU C . 30391 1
437 . 1 1 39 39 GLU CA C 13 58.376 0.20 1.000 1 . . . . A 39 GLU CA . 30391 1
438 . 1 1 39 39 GLU CB C 13 30.100 0.20 0.105 1 . . . . A 39 GLU CB . 30391 1
439 . 1 1 39 39 GLU CG C 13 36.420 0.20 0.124 1 . . . . A 39 GLU CG . 30391 1
440 . 1 1 39 39 GLU N N 15 121.043 0.20 1.000 1 . . . . A 39 GLU N . 30391 1
441 . 1 1 40 40 ALA H H 1 8.135 0.02 0.009 1 . . . . A 40 ALA H . 30391 1
442 . 1 1 40 40 ALA HA H 1 4.123 0.02 1.000 1 . . . . A 40 ALA HA . 30391 1
443 . 1 1 40 40 ALA HB1 H 1 1.350 0.02 1.000 1 . . . . A 40 ALA HB1 . 30391 1
444 . 1 1 40 40 ALA HB2 H 1 1.350 0.02 1.000 1 . . . . A 40 ALA HB2 . 30391 1
445 . 1 1 40 40 ALA HB3 H 1 1.350 0.02 1.000 1 . . . . A 40 ALA HB3 . 30391 1
446 . 1 1 40 40 ALA C C 13 179.895 0.20 1.000 1 . . . . A 40 ALA C . 30391 1
447 . 1 1 40 40 ALA CA C 13 52.800 0.20 0.556 1 . . . . A 40 ALA CA . 30391 1
448 . 1 1 40 40 ALA CB C 13 18.387 0.20 1.000 1 . . . . A 40 ALA CB . 30391 1
449 . 1 1 40 40 ALA N N 15 123.012 0.20 0.009 1 . . . . A 40 ALA N . 30391 1
450 . 1 1 41 41 GLU H H 1 8.161 0.02 1.000 1 . . . . A 41 GLU H . 30391 1
451 . 1 1 41 41 GLU HA H 1 4.163 0.02 1.000 1 . . . . A 41 GLU HA . 30391 1
452 . 1 1 41 41 GLU HB2 H 1 1.924 0.02 0.499 2 . . . . A 41 GLU HB2 . 30391 1
453 . 1 1 41 41 GLU HB3 H 1 1.924 0.02 0.499 2 . . . . A 41 GLU HB3 . 30391 1
454 . 1 1 41 41 GLU HG2 H 1 2.210 0.02 0.498 2 . . . . A 41 GLU HG2 . 30391 1
455 . 1 1 41 41 GLU HG3 H 1 2.210 0.02 0.486 2 . . . . A 41 GLU HG3 . 30391 1
456 . 1 1 41 41 GLU C C 13 177.728 0.20 1.000 1 . . . . A 41 GLU C . 30391 1
457 . 1 1 41 41 GLU CA C 13 58.300 0.20 0.354 1 . . . . A 41 GLU CA . 30391 1
458 . 1 1 41 41 GLU CB C 13 30.200 0.20 1.000 1 . . . . A 41 GLU CB . 30391 1
459 . 1 1 41 41 GLU CG C 13 36.340 0.20 1.000 1 . . . . A 41 GLU CG . 30391 1
460 . 1 1 41 41 GLU N N 15 119.424 0.20 1.000 1 . . . . A 41 GLU N . 30391 1
461 . 1 1 42 42 ARG H H 1 8.135 0.02 1.000 1 . . . . A 42 ARG H . 30391 1
462 . 1 1 42 42 ARG HA H 1 4.100 0.02 1.000 1 . . . . A 42 ARG HA . 30391 1
463 . 1 1 42 42 ARG HB2 H 1 1.771 0.02 0.404 2 . . . . A 42 ARG HB2 . 30391 1
464 . 1 1 42 42 ARG HB3 H 1 1.771 0.02 0.129 2 . . . . A 42 ARG HB3 . 30391 1
465 . 1 1 42 42 ARG HG2 H 1 1.344 0.02 0.497 2 . . . . A 42 ARG HG2 . 30391 1
466 . 1 1 42 42 ARG HG3 H 1 1.344 0.02 0.479 2 . . . . A 42 ARG HG3 . 30391 1
467 . 1 1 42 42 ARG C C 13 177.830 0.20 1.000 1 . . . . A 42 ARG C . 30391 1
468 . 1 1 42 42 ARG CA C 13 58.300 0.20 0.154 1 . . . . A 42 ARG CA . 30391 1
469 . 1 1 42 42 ARG CB C 13 32.700 0.20 1.000 1 . . . . A 42 ARG CB . 30391 1
470 . 1 1 42 42 ARG CG C 13 25.030 0.20 1.000 1 . . . . A 42 ARG CG . 30391 1
471 . 1 1 42 42 ARG CD C 13 41.190 0.20 1.000 1 . . . . A 42 ARG CD . 30391 1
472 . 1 1 42 42 ARG N N 15 123.012 0.20 1.000 1 . . . . A 42 ARG N . 30391 1
473 . 1 1 43 43 LYS H H 1 8.233 0.02 1.000 1 . . . . A 43 LYS H . 30391 1
474 . 1 1 43 43 LYS HA H 1 4.044 0.02 1.000 1 . . . . A 43 LYS HA . 30391 1
475 . 1 1 43 43 LYS HB2 H 1 1.776 0.02 0.463 2 . . . . A 43 LYS HB2 . 30391 1
476 . 1 1 43 43 LYS HB3 H 1 1.776 0.02 0.460 2 . . . . A 43 LYS HB3 . 30391 1
477 . 1 1 43 43 LYS HG2 H 1 1.390 0.02 0.067 2 . . . . A 43 LYS HG2 . 30391 1
478 . 1 1 43 43 LYS HG3 H 1 1.390 0.02 0.484 2 . . . . A 43 LYS HG3 . 30391 1
479 . 1 1 43 43 LYS C C 13 177.439 0.20 1.000 1 . . . . A 43 LYS C . 30391 1
480 . 1 1 43 43 LYS CA C 13 57.900 0.20 1.000 1 . . . . A 43 LYS CA . 30391 1
481 . 1 1 43 43 LYS CB C 13 32.800 0.20 1.000 1 . . . . A 43 LYS CB . 30391 1
482 . 1 1 43 43 LYS CG C 13 25.240 0.20 1.000 1 . . . . A 43 LYS CG . 30391 1
483 . 1 1 43 43 LYS CD C 13 28.995 0.20 1.000 1 . . . . A 43 LYS CD . 30391 1
484 . 1 1 43 43 LYS N N 15 121.018 0.20 1.000 1 . . . . A 43 LYS N . 30391 1
485 . 1 1 44 44 ALA H H 1 8.002 0.02 1.000 1 . . . . A 44 ALA H . 30391 1
486 . 1 1 44 44 ALA HA H 1 4.167 0.02 1.000 1 . . . . A 44 ALA HA . 30391 1
487 . 1 1 44 44 ALA HB1 H 1 1.376 0.02 1.000 1 . . . . A 44 ALA HB1 . 30391 1
488 . 1 1 44 44 ALA HB2 H 1 1.376 0.02 1.000 1 . . . . A 44 ALA HB2 . 30391 1
489 . 1 1 44 44 ALA HB3 H 1 1.376 0.02 1.000 1 . . . . A 44 ALA HB3 . 30391 1
490 . 1 1 44 44 ALA C C 13 179.230 0.20 1.000 1 . . . . A 44 ALA C . 30391 1
491 . 1 1 44 44 ALA CA C 13 53.700 0.20 1.000 1 . . . . A 44 ALA CA . 30391 1
492 . 1 1 44 44 ALA CB C 13 18.600 0.20 1.000 1 . . . . A 44 ALA CB . 30391 1
493 . 1 1 44 44 ALA N N 15 122.281 0.20 1.000 1 . . . . A 44 ALA N . 30391 1
494 . 1 1 45 45 LEU H H 1 7.865 0.02 1.000 1 . . . . A 45 LEU H . 30391 1
495 . 1 1 45 45 LEU HA H 1 4.162 0.02 1.000 1 . . . . A 45 LEU HA . 30391 1
496 . 1 1 45 45 LEU HB2 H 1 1.645 0.02 0.633 2 . . . . A 45 LEU HB2 . 30391 1
497 . 1 1 45 45 LEU HB3 H 1 1.645 0.02 0.838 2 . . . . A 45 LEU HB3 . 30391 1
498 . 1 1 45 45 LEU HG H 1 1.640 0.02 0.702 1 . . . . A 45 LEU HG . 30391 1
499 . 1 1 45 45 LEU HD11 H 1 0.836 0.02 0.852 2 . . . . A 45 LEU HD11 . 30391 1
500 . 1 1 45 45 LEU HD12 H 1 0.836 0.02 0.852 2 . . . . A 45 LEU HD12 . 30391 1
501 . 1 1 45 45 LEU HD13 H 1 0.836 0.02 0.852 2 . . . . A 45 LEU HD13 . 30391 1
502 . 1 1 45 45 LEU HD21 H 1 0.836 0.02 0.851 2 . . . . A 45 LEU HD21 . 30391 1
503 . 1 1 45 45 LEU HD22 H 1 0.836 0.02 0.851 2 . . . . A 45 LEU HD22 . 30391 1
504 . 1 1 45 45 LEU HD23 H 1 0.836 0.02 0.851 2 . . . . A 45 LEU HD23 . 30391 1
505 . 1 1 45 45 LEU C C 13 178.423 0.20 1.000 1 . . . . A 45 LEU C . 30391 1
506 . 1 1 45 45 LEU CA C 13 56.400 0.20 1.000 1 . . . . A 45 LEU CA . 30391 1
507 . 1 1 45 45 LEU CB C 13 42.117 0.20 1.000 1 . . . . A 45 LEU CB . 30391 1
508 . 1 1 45 45 LEU CG C 13 27.070 0.20 1.000 1 . . . . A 45 LEU CG . 30391 1
509 . 1 1 45 45 LEU CD1 C 13 24.890 0.20 0.856 2 . . . . A 45 LEU CD1 . 30391 1
510 . 1 1 45 45 LEU CD2 C 13 23.700 0.20 0.141 2 . . . . A 45 LEU CD2 . 30391 1
511 . 1 1 45 45 LEU N N 15 119.757 0.20 1.000 1 . . . . A 45 LEU N . 30391 1
512 . 1 1 46 46 GLU H H 1 8.163 0.02 1.000 1 . . . . A 46 GLU H . 30391 1
513 . 1 1 46 46 GLU HA H 1 4.363 0.02 0.658 1 . . . . A 46 GLU HA . 30391 1
514 . 1 1 46 46 GLU HB2 H 1 1.987 0.02 0.512 2 . . . . A 46 GLU HB2 . 30391 1
515 . 1 1 46 46 GLU HB3 H 1 1.987 0.02 0.066 2 . . . . A 46 GLU HB3 . 30391 1
516 . 1 1 46 46 GLU HG2 H 1 2.303 0.02 0.469 2 . . . . A 46 GLU HG2 . 30391 1
517 . 1 1 46 46 GLU HG3 H 1 2.181 0.02 0.350 2 . . . . A 46 GLU HG3 . 30391 1
518 . 1 1 46 46 GLU C C 13 177.677 0.20 1.000 1 . . . . A 46 GLU C . 30391 1
519 . 1 1 46 46 GLU CA C 13 57.900 0.20 1.000 1 . . . . A 46 GLU CA . 30391 1
520 . 1 1 46 46 GLU CB C 13 30.000 0.20 1.000 1 . . . . A 46 GLU CB . 30391 1
521 . 1 1 46 46 GLU CG C 13 36.480 0.20 1.000 1 . . . . A 46 GLU CG . 30391 1
522 . 1 1 46 46 GLU N N 15 120.219 0.20 1.000 1 . . . . A 46 GLU N . 30391 1
523 . 1 1 47 47 ASP H H 1 8.321 0.02 1.000 1 . . . . A 47 ASP H . 30391 1
524 . 1 1 47 47 ASP HA H 1 4.401 0.02 1.000 1 . . . . A 47 ASP HA . 30391 1
525 . 1 1 47 47 ASP HB2 H 1 2.616 0.02 1.000 2 . . . . A 47 ASP HB2 . 30391 1
526 . 1 1 47 47 ASP HB3 H 1 2.616 0.02 0.549 2 . . . . A 47 ASP HB3 . 30391 1
527 . 1 1 47 47 ASP C C 13 177.169 0.20 1.000 1 . . . . A 47 ASP C . 30391 1
528 . 1 1 47 47 ASP CA C 13 55.964 0.20 1.000 1 . . . . A 47 ASP CA . 30391 1
529 . 1 1 47 47 ASP CB C 13 40.600 0.20 1.000 1 . . . . A 47 ASP CB . 30391 1
530 . 1 1 47 47 ASP N N 15 120.705 0.20 1.000 1 . . . . A 47 ASP N . 30391 1
531 . 1 1 48 48 LYS H H 1 7.999 0.02 1.000 1 . . . . A 48 LYS H . 30391 1
532 . 1 1 48 48 LYS HA H 1 4.185 0.02 0.608 1 . . . . A 48 LYS HA . 30391 1
533 . 1 1 48 48 LYS HB2 H 1 1.808 0.02 0.456 2 . . . . A 48 LYS HB2 . 30391 1
534 . 1 1 48 48 LYS HB3 H 1 1.808 0.02 0.070 2 . . . . A 48 LYS HB3 . 30391 1
535 . 1 1 48 48 LYS HG2 H 1 1.409 0.02 0.271 2 . . . . A 48 LYS HG2 . 30391 1
536 . 1 1 48 48 LYS HG3 H 1 1.409 0.02 0.139 2 . . . . A 48 LYS HG3 . 30391 1
537 . 1 1 48 48 LYS C C 13 177.486 0.20 1.000 1 . . . . A 48 LYS C . 30391 1
538 . 1 1 48 48 LYS CA C 13 57.117 0.20 1.000 1 . . . . A 48 LYS CA . 30391 1
539 . 1 1 48 48 LYS CB C 13 32.572 0.20 1.000 1 . . . . A 48 LYS CB . 30391 1
540 . 1 1 48 48 LYS CG C 13 24.818 0.20 1.000 1 . . . . A 48 LYS CG . 30391 1
541 . 1 1 48 48 LYS N N 15 120.758 0.20 1.000 1 . . . . A 48 LYS N . 30391 1
542 . 1 1 49 49 LEU H H 1 8.090 0.02 1.000 1 . . . . A 49 LEU H . 30391 1
543 . 1 1 49 49 LEU HA H 1 4.186 0.02 1.000 1 . . . . A 49 LEU HA . 30391 1
544 . 1 1 49 49 LEU HB2 H 1 1.655 0.02 0.496 2 . . . . A 49 LEU HB2 . 30391 1
545 . 1 1 49 49 LEU HB3 H 1 1.655 0.02 0.464 2 . . . . A 49 LEU HB3 . 30391 1
546 . 1 1 49 49 LEU HG H 1 1.523 0.02 0.465 1 . . . . A 49 LEU HG . 30391 1
547 . 1 1 49 49 LEU HD11 H 1 0.822 0.02 0.864 2 . . . . A 49 LEU HD11 . 30391 1
548 . 1 1 49 49 LEU HD12 H 1 0.822 0.02 0.864 2 . . . . A 49 LEU HD12 . 30391 1
549 . 1 1 49 49 LEU HD13 H 1 0.822 0.02 0.864 2 . . . . A 49 LEU HD13 . 30391 1
550 . 1 1 49 49 LEU HD21 H 1 0.822 0.02 0.864 2 . . . . A 49 LEU HD21 . 30391 1
551 . 1 1 49 49 LEU HD22 H 1 0.822 0.02 0.864 2 . . . . A 49 LEU HD22 . 30391 1
552 . 1 1 49 49 LEU HD23 H 1 0.822 0.02 0.864 2 . . . . A 49 LEU HD23 . 30391 1
553 . 1 1 49 49 LEU C C 13 177.776 0.20 1.000 1 . . . . A 49 LEU C . 30391 1
554 . 1 1 49 49 LEU CA C 13 55.700 0.20 1.000 1 . . . . A 49 LEU CA . 30391 1
555 . 1 1 49 49 LEU CB C 13 41.977 0.20 1.000 1 . . . . A 49 LEU CB . 30391 1
556 . 1 1 49 49 LEU CG C 13 27.070 0.20 1.000 1 . . . . A 49 LEU CG . 30391 1
557 . 1 1 49 49 LEU CD1 C 13 25.052 0.20 1.000 2 . . . . A 49 LEU CD1 . 30391 1
558 . 1 1 49 49 LEU CD2 C 13 23.374 0.20 1.000 2 . . . . A 49 LEU CD2 . 30391 1
559 . 1 1 49 49 LEU N N 15 121.310 0.20 1.000 1 . . . . A 49 LEU N . 30391 1
560 . 1 1 50 50 ALA H H 1 7.988 0.02 1.000 1 . . . . A 50 ALA H . 30391 1
561 . 1 1 50 50 ALA HA H 1 4.176 0.02 1.000 1 . . . . A 50 ALA HA . 30391 1
562 . 1 1 50 50 ALA HB1 H 1 1.349 0.02 1.000 1 . . . . A 50 ALA HB1 . 30391 1
563 . 1 1 50 50 ALA HB2 H 1 1.349 0.02 1.000 1 . . . . A 50 ALA HB2 . 30391 1
564 . 1 1 50 50 ALA HB3 H 1 1.349 0.02 1.000 1 . . . . A 50 ALA HB3 . 30391 1
565 . 1 1 50 50 ALA C C 13 177.838 0.20 1.000 1 . . . . A 50 ALA C . 30391 1
566 . 1 1 50 50 ALA CA C 13 53.100 0.20 1.000 1 . . . . A 50 ALA CA . 30391 1
567 . 1 1 50 50 ALA CB C 13 19.200 0.20 1.000 1 . . . . A 50 ALA CB . 30391 1
568 . 1 1 50 50 ALA N N 15 123.303 0.20 1.000 1 . . . . A 50 ALA N . 30391 1
569 . 1 1 51 51 ASP H H 1 8.124 0.02 1.000 1 . . . . A 51 ASP H . 30391 1
570 . 1 1 51 51 ASP HA H 1 4.483 0.02 1.000 1 . . . . A 51 ASP HA . 30391 1
571 . 1 1 51 51 ASP HB2 H 1 2.620 0.02 1.000 2 . . . . A 51 ASP HB2 . 30391 1
572 . 1 1 51 51 ASP HB3 H 1 2.620 0.02 0.744 2 . . . . A 51 ASP HB3 . 30391 1
573 . 1 1 51 51 ASP C C 13 176.613 0.20 1.000 1 . . . . A 51 ASP C . 30391 1
574 . 1 1 51 51 ASP CA C 13 57.900 0.20 1.000 1 . . . . A 51 ASP CA . 30391 1
575 . 1 1 51 51 ASP CB C 13 41.224 0.20 1.000 1 . . . . A 51 ASP CB . 30391 1
576 . 1 1 51 51 ASP N N 15 119.088 0.20 1.000 1 . . . . A 51 ASP N . 30391 1
577 . 1 1 52 52 LYS H H 1 8.168 0.02 1.000 1 . . . . A 52 LYS H . 30391 1
578 . 1 1 52 52 LYS HA H 1 4.221 0.02 0.422 1 . . . . A 52 LYS HA . 30391 1
579 . 1 1 52 52 LYS HB2 H 1 1.980 0.02 0.096 2 . . . . A 52 LYS HB2 . 30391 1
580 . 1 1 52 52 LYS HB3 H 1 1.770 0.02 0.419 2 . . . . A 52 LYS HB3 . 30391 1
581 . 1 1 52 52 LYS C C 13 176.897 0.20 1.000 1 . . . . A 52 LYS C . 30391 1
582 . 1 1 52 52 LYS CA C 13 56.616 0.20 1.000 1 . . . . A 52 LYS CA . 30391 1
583 . 1 1 52 52 LYS CB C 13 32.675 0.20 1.000 1 . . . . A 52 LYS CB . 30391 1
584 . 1 1 52 52 LYS CG C 13 24.626 0.20 1.000 1 . . . . A 52 LYS CG . 30391 1
585 . 1 1 52 52 LYS CD C 13 28.926 0.20 1.000 1 . . . . A 52 LYS CD . 30391 1
586 . 1 1 52 52 LYS N N 15 121.181 0.20 1.000 1 . . . . A 52 LYS N . 30391 1
587 . 1 1 53 53 GLN H H 1 8.328 0.02 1.000 1 . . . . A 53 GLN H . 30391 1
588 . 1 1 53 53 GLN HA H 1 4.190 0.02 0.141 1 . . . . A 53 GLN HA . 30391 1
589 . 1 1 53 53 GLN HB2 H 1 1.951 0.02 0.512 2 . . . . A 53 GLN HB2 . 30391 1
590 . 1 1 53 53 GLN HB3 H 1 1.951 0.02 0.503 2 . . . . A 53 GLN HB3 . 30391 1
591 . 1 1 53 53 GLN HG2 H 1 2.269 0.02 0.478 2 . . . . A 53 GLN HG2 . 30391 1
592 . 1 1 53 53 GLN HG3 H 1 2.269 0.02 0.496 2 . . . . A 53 GLN HG3 . 30391 1
593 . 1 1 53 53 GLN C C 13 176.333 0.20 1.000 1 . . . . A 53 GLN C . 30391 1
594 . 1 1 53 53 GLN CA C 13 56.241 0.20 1.000 1 . . . . A 53 GLN CA . 30391 1
595 . 1 1 53 53 GLN CB C 13 29.208 0.20 1.000 1 . . . . A 53 GLN CB . 30391 1
596 . 1 1 53 53 GLN CG C 13 33.884 0.20 1.000 1 . . . . A 53 GLN CG . 30391 1
597 . 1 1 53 53 GLN N N 15 120.263 0.20 1.000 1 . . . . A 53 GLN N . 30391 1
598 . 1 1 54 54 GLU H H 1 8.437 0.02 1.000 1 . . . . A 54 GLU H . 30391 1
599 . 1 1 54 54 GLU HA H 1 4.125 0.02 1.000 1 . . . . A 54 GLU HA . 30391 1
600 . 1 1 54 54 GLU HB2 H 1 1.867 0.02 0.499 2 . . . . A 54 GLU HB2 . 30391 1
601 . 1 1 54 54 GLU HB3 H 1 1.867 0.02 0.499 2 . . . . A 54 GLU HB3 . 30391 1
602 . 1 1 54 54 GLU HG2 H 1 2.113 0.02 0.498 2 . . . . A 54 GLU HG2 . 30391 1
603 . 1 1 54 54 GLU HG3 H 1 2.113 0.02 0.475 2 . . . . A 54 GLU HG3 . 30391 1
604 . 1 1 54 54 GLU C C 13 176.641 0.20 1.000 1 . . . . A 54 GLU C . 30391 1
605 . 1 1 54 54 GLU CA C 13 57.266 0.20 1.000 1 . . . . A 54 GLU CA . 30391 1
606 . 1 1 54 54 GLU CB C 13 30.259 0.20 1.000 1 . . . . A 54 GLU CB . 30391 1
607 . 1 1 54 54 GLU CG C 13 36.269 0.20 1.000 1 . . . . A 54 GLU CG . 30391 1
608 . 1 1 54 54 GLU N N 15 121.394 0.20 1.000 1 . . . . A 54 GLU N . 30391 1
609 . 1 1 55 55 HIS H H 1 8.358 0.02 1.000 1 . . . . A 55 HIS H . 30391 1
610 . 1 1 55 55 HIS HA H 1 4.549 0.02 1.000 1 . . . . A 55 HIS HA . 30391 1
611 . 1 1 55 55 HIS HB2 H 1 3.048 0.02 0.555 2 . . . . A 55 HIS HB2 . 30391 1
612 . 1 1 55 55 HIS HB3 H 1 3.048 0.02 1.000 2 . . . . A 55 HIS HB3 . 30391 1
613 . 1 1 55 55 HIS C C 13 175.429 0.20 1.000 1 . . . . A 55 HIS C . 30391 1
614 . 1 1 55 55 HIS CA C 13 56.200 0.20 0.493 1 . . . . A 55 HIS CA . 30391 1
615 . 1 1 55 55 HIS CB C 13 30.400 0.20 1.000 1 . . . . A 55 HIS CB . 30391 1
616 . 1 1 55 55 HIS N N 15 119.411 0.20 1.000 1 . . . . A 55 HIS N . 30391 1
617 . 1 1 56 56 LEU H H 1 8.136 0.02 1.000 1 . . . . A 56 LEU H . 30391 1
618 . 1 1 56 56 LEU HA H 1 4.218 0.02 1.000 1 . . . . A 56 LEU HA . 30391 1
619 . 1 1 56 56 LEU HB2 H 1 1.526 0.02 0.703 2 . . . . A 56 LEU HB2 . 30391 1
620 . 1 1 56 56 LEU HB3 H 1 1.526 0.02 0.436 2 . . . . A 56 LEU HB3 . 30391 1
621 . 1 1 56 56 LEU HG H 1 1.526 0.02 0.447 1 . . . . A 56 LEU HG . 30391 1
622 . 1 1 56 56 LEU HD11 H 1 0.774 0.02 0.254 1 . . . . A 56 LEU HD11 . 30391 1
623 . 1 1 56 56 LEU HD12 H 1 0.774 0.02 0.070 1 . . . . A 56 LEU HD12 . 30391 1
624 . 1 1 56 56 LEU HD13 H 1 0.774 0.02 0.066 1 . . . . A 56 LEU HD13 . 30391 1
625 . 1 1 56 56 LEU C C 13 177.328 0.20 1.000 1 . . . . A 56 LEU C . 30391 1
626 . 1 1 56 56 LEU CA C 13 55.436 0.20 1.000 1 . . . . A 56 LEU CA . 30391 1
627 . 1 1 56 56 LEU CB C 13 42.159 0.20 1.000 1 . . . . A 56 LEU CB . 30391 1
628 . 1 1 56 56 LEU CG C 13 26.744 0.20 1.000 1 . . . . A 56 LEU CG . 30391 1
629 . 1 1 56 56 LEU CD1 C 13 23.407 0.20 0.832 2 . . . . A 56 LEU CD1 . 30391 1
630 . 1 1 56 56 LEU CD2 C 13 24.800 0.20 0.158 2 . . . . A 56 LEU CD2 . 30391 1
631 . 1 1 56 56 LEU N N 15 122.756 0.20 1.000 1 . . . . A 56 LEU N . 30391 1
632 . 1 1 57 57 ASN H H 1 8.453 0.02 1.000 1 . . . . A 57 ASN H . 30391 1
633 . 1 1 57 57 ASN HA H 1 4.585 0.02 1.000 1 . . . . A 57 ASN HA . 30391 1
634 . 1 1 57 57 ASN HB2 H 1 2.757 0.02 0.671 2 . . . . A 57 ASN HB2 . 30391 1
635 . 1 1 57 57 ASN HB3 H 1 2.757 0.02 0.070 2 . . . . A 57 ASN HB3 . 30391 1
636 . 1 1 57 57 ASN C C 13 176.014 0.20 1.000 1 . . . . A 57 ASN C . 30391 1
637 . 1 1 57 57 ASN CA C 13 53.493 0.20 1.000 1 . . . . A 57 ASN CA . 30391 1
638 . 1 1 57 57 ASN CB C 13 38.732 0.20 1.000 1 . . . . A 57 ASN CB . 30391 1
639 . 1 1 57 57 ASN N N 15 119.024 0.20 1.000 1 . . . . A 57 ASN N . 30391 1
640 . 1 1 58 58 GLY H H 1 8.377 0.02 1.000 1 . . . . A 58 GLY H . 30391 1
641 . 1 1 58 58 GLY HA2 H 1 3.852 0.02 1.000 2 . . . . A 58 GLY HA2 . 30391 1
642 . 1 1 58 58 GLY HA3 H 1 3.852 0.02 0.758 2 . . . . A 58 GLY HA3 . 30391 1
643 . 1 1 58 58 GLY C C 13 174.217 0.20 1.000 1 . . . . A 58 GLY C . 30391 1
644 . 1 1 58 58 GLY CA C 13 45.821 0.20 1.000 1 . . . . A 58 GLY CA . 30391 1
645 . 1 1 58 58 GLY N N 15 109.430 0.20 1.000 1 . . . . A 58 GLY N . 30391 1
646 . 1 1 59 59 ALA H H 1 8.076 0.02 1.000 1 . . . . A 59 ALA H . 30391 1
647 . 1 1 59 59 ALA HA H 1 4.208 0.02 1.000 1 . . . . A 59 ALA HA . 30391 1
648 . 1 1 59 59 ALA HB1 H 1 1.321 0.02 0.664 1 . . . . A 59 ALA HB1 . 30391 1
649 . 1 1 59 59 ALA HB2 H 1 1.321 0.02 0.664 1 . . . . A 59 ALA HB2 . 30391 1
650 . 1 1 59 59 ALA HB3 H 1 1.321 0.02 0.664 1 . . . . A 59 ALA HB3 . 30391 1
651 . 1 1 59 59 ALA C C 13 177.942 0.20 1.000 1 . . . . A 59 ALA C . 30391 1
652 . 1 1 59 59 ALA CA C 13 52.776 0.20 1.000 1 . . . . A 59 ALA CA . 30391 1
653 . 1 1 59 59 ALA CB C 13 19.101 0.20 1.000 1 . . . . A 59 ALA CB . 30391 1
654 . 1 1 59 59 ALA N N 15 123.425 0.20 1.000 1 . . . . A 59 ALA N . 30391 1
655 . 1 1 60 60 LEU H H 1 8.053 0.02 1.000 1 . . . . A 60 LEU H . 30391 1
656 . 1 1 60 60 LEU HA H 1 4.181 0.02 1.000 1 . . . . A 60 LEU HA . 30391 1
657 . 1 1 60 60 LEU HB2 H 1 1.527 0.02 0.459 2 . . . . A 60 LEU HB2 . 30391 1
658 . 1 1 60 60 LEU HB3 H 1 1.527 0.02 0.501 2 . . . . A 60 LEU HB3 . 30391 1
659 . 1 1 60 60 LEU HG H 1 1.440 0.02 0.467 1 . . . . A 60 LEU HG . 30391 1
660 . 1 1 60 60 LEU HD11 H 1 0.797 0.02 0.797 2 . . . . A 60 LEU HD11 . 30391 1
661 . 1 1 60 60 LEU HD12 H 1 0.797 0.02 0.797 2 . . . . A 60 LEU HD12 . 30391 1
662 . 1 1 60 60 LEU HD13 H 1 0.797 0.02 0.797 2 . . . . A 60 LEU HD13 . 30391 1
663 . 1 1 60 60 LEU HD21 H 1 0.797 0.02 0.863 2 . . . . A 60 LEU HD21 . 30391 1
664 . 1 1 60 60 LEU HD22 H 1 0.797 0.02 0.863 2 . . . . A 60 LEU HD22 . 30391 1
665 . 1 1 60 60 LEU HD23 H 1 0.797 0.02 0.863 2 . . . . A 60 LEU HD23 . 30391 1
666 . 1 1 60 60 LEU C C 13 177.239 0.20 1.000 1 . . . . A 60 LEU C . 30391 1
667 . 1 1 60 60 LEU CA C 13 55.200 0.20 0.876 1 . . . . A 60 LEU CA . 30391 1
668 . 1 1 60 60 LEU CB C 13 42.041 0.20 0.842 1 . . . . A 60 LEU CB . 30391 1
669 . 1 1 60 60 LEU CD1 C 13 23.558 0.20 0.588 2 . . . . A 60 LEU CD1 . 30391 1
670 . 1 1 60 60 LEU CD2 C 13 23.558 0.20 0.409 2 . . . . A 60 LEU CD2 . 30391 1
671 . 1 1 60 60 LEU N N 15 120.201 0.20 1.000 1 . . . . A 60 LEU N . 30391 1
672 . 1 1 61 61 ARG H H 1 8.055 0.02 1.000 1 . . . . A 61 ARG H . 30391 1
673 . 1 1 61 61 ARG HA H 1 4.152 0.02 1.000 1 . . . . A 61 ARG HA . 30391 1
674 . 1 1 61 61 ARG HB2 H 1 1.604 0.02 0.480 2 . . . . A 61 ARG HB2 . 30391 1
675 . 1 1 61 61 ARG HB3 H 1 1.604 0.02 0.487 2 . . . . A 61 ARG HB3 . 30391 1
676 . 1 1 61 61 ARG HG2 H 1 1.381 0.02 0.473 2 . . . . A 61 ARG HG2 . 30391 1
677 . 1 1 61 61 ARG HG3 H 1 1.381 0.02 0.498 2 . . . . A 61 ARG HG3 . 30391 1
678 . 1 1 61 61 ARG HD2 H 1 3.051 0.02 0.449 2 . . . . A 61 ARG HD2 . 30391 1
679 . 1 1 61 61 ARG HD3 H 1 3.050 0.02 0.353 2 . . . . A 61 ARG HD3 . 30391 1
680 . 1 1 61 61 ARG C C 13 175.926 0.20 1.000 1 . . . . A 61 ARG C . 30391 1
681 . 1 1 61 61 ARG CA C 13 56.384 0.20 1.000 1 . . . . A 61 ARG CA . 30391 1
682 . 1 1 61 61 ARG CB C 13 30.766 0.20 1.000 1 . . . . A 61 ARG CB . 30391 1
683 . 1 1 61 61 ARG CG C 13 26.905 0.20 1.000 1 . . . . A 61 ARG CG . 30391 1
684 . 1 1 61 61 ARG N N 15 120.969 0.20 1.000 1 . . . . A 61 ARG N . 30391 1
685 . 1 1 62 62 TYR H H 1 8.130 0.02 1.000 1 . . . . A 62 TYR H . 30391 1
686 . 1 1 62 62 TYR HA H 1 4.507 0.02 1.000 1 . . . . A 62 TYR HA . 30391 1
687 . 1 1 62 62 TYR HB2 H 1 2.974 0.02 0.643 2 . . . . A 62 TYR HB2 . 30391 1
688 . 1 1 62 62 TYR HB3 H 1 2.844 0.02 0.636 2 . . . . A 62 TYR HB3 . 30391 1
689 . 1 1 62 62 TYR C C 13 175.745 0.20 1.000 1 . . . . A 62 TYR C . 30391 1
690 . 1 1 62 62 TYR CA C 13 58.135 0.20 1.000 1 . . . . A 62 TYR CA . 30391 1
691 . 1 1 62 62 TYR CB C 13 38.658 0.20 1.000 1 . . . . A 62 TYR CB . 30391 1
692 . 1 1 62 62 TYR N N 15 120.720 0.20 1.000 1 . . . . A 62 TYR N . 30391 1
693 . 1 1 63 63 ILE H H 1 7.966 0.02 1.000 1 . . . . A 63 ILE H . 30391 1
694 . 1 1 63 63 ILE HA H 1 3.974 0.02 1.000 1 . . . . A 63 ILE HA . 30391 1
695 . 1 1 63 63 ILE HB H 1 1.732 0.02 1.000 1 . . . . A 63 ILE HB . 30391 1
696 . 1 1 63 63 ILE HG12 H 1 1.355 0.02 0.133 2 . . . . A 63 ILE HG12 . 30391 1
697 . 1 1 63 63 ILE HG13 H 1 1.355 0.02 0.420 2 . . . . A 63 ILE HG13 . 30391 1
698 . 1 1 63 63 ILE HG21 H 1 0.780 0.02 0.466 1 . . . . A 63 ILE HG21 . 30391 1
699 . 1 1 63 63 ILE HG22 H 1 0.780 0.02 0.466 1 . . . . A 63 ILE HG22 . 30391 1
700 . 1 1 63 63 ILE HG23 H 1 0.780 0.02 0.466 1 . . . . A 63 ILE HG23 . 30391 1
701 . 1 1 63 63 ILE HD11 H 1 1.050 0.02 0.453 1 . . . . A 63 ILE HD11 . 30391 1
702 . 1 1 63 63 ILE HD12 H 1 1.050 0.02 0.453 1 . . . . A 63 ILE HD12 . 30391 1
703 . 1 1 63 63 ILE HD13 H 1 1.050 0.02 0.453 1 . . . . A 63 ILE HD13 . 30391 1
704 . 1 1 63 63 ILE C C 13 175.686 0.20 1.000 1 . . . . A 63 ILE C . 30391 1
705 . 1 1 63 63 ILE CA C 13 61.400 0.20 1.000 1 . . . . A 63 ILE CA . 30391 1
706 . 1 1 63 63 ILE CB C 13 38.766 0.20 0.888 1 . . . . A 63 ILE CB . 30391 1
707 . 1 1 63 63 ILE CG1 C 13 27.621 0.20 1.000 1 . . . . A 63 ILE CG1 . 30391 1
708 . 1 1 63 63 ILE CG2 C 13 17.499 0.20 1.000 1 . . . . A 63 ILE CG2 . 30391 1
709 . 1 1 63 63 ILE N N 15 122.419 0.20 1.000 1 . . . . A 63 ILE N . 30391 1
710 . 1 1 64 64 ASN H H 1 8.388 0.02 1.000 1 . . . . A 64 ASN H . 30391 1
711 . 1 1 64 64 ASN HA H 1 4.574 0.02 1.000 1 . . . . A 64 ASN HA . 30391 1
712 . 1 1 64 64 ASN HB2 H 1 2.776 0.02 0.627 2 . . . . A 64 ASN HB2 . 30391 1
713 . 1 1 64 64 ASN HB3 H 1 2.690 0.02 0.345 2 . . . . A 64 ASN HB3 . 30391 1
714 . 1 1 64 64 ASN C C 13 175.491 0.20 1.000 1 . . . . A 64 ASN C . 30391 1
715 . 1 1 64 64 ASN CA C 13 53.294 0.20 1.000 1 . . . . A 64 ASN CA . 30391 1
716 . 1 1 64 64 ASN CB C 13 38.731 0.20 1.000 1 . . . . A 64 ASN CB . 30391 1
717 . 1 1 64 64 ASN N N 15 121.968 0.20 1.000 1 . . . . A 64 ASN N . 30391 1
718 . 1 1 65 65 GLU H H 1 8.481 0.02 1.000 1 . . . . A 65 GLU H . 30391 1
719 . 1 1 65 65 GLU HA H 1 4.135 0.02 0.656 1 . . . . A 65 GLU HA . 30391 1
720 . 1 1 65 65 GLU HB2 H 1 1.925 0.02 0.542 2 . . . . A 65 GLU HB2 . 30391 1
721 . 1 1 65 65 GLU HB3 H 1 1.925 0.02 0.093 2 . . . . A 65 GLU HB3 . 30391 1
722 . 1 1 65 65 GLU HG2 H 1 2.197 0.02 0.348 2 . . . . A 65 GLU HG2 . 30391 1
723 . 1 1 65 65 GLU HG3 H 1 2.197 0.02 0.127 2 . . . . A 65 GLU HG3 . 30391 1
724 . 1 1 65 65 GLU C C 13 176.882 0.20 1.000 1 . . . . A 65 GLU C . 30391 1
725 . 1 1 65 65 GLU CA C 13 57.584 0.20 1.000 1 . . . . A 65 GLU CA . 30391 1
726 . 1 1 65 65 GLU CB C 13 30.100 0.20 0.056 1 . . . . A 65 GLU CB . 30391 1
727 . 1 1 65 65 GLU CG C 13 36.300 0.20 1.000 1 . . . . A 65 GLU CG . 30391 1
728 . 1 1 65 65 GLU N N 15 122.221 0.20 1.000 1 . . . . A 65 GLU N . 30391 1
729 . 1 1 66 66 LYS H H 1 8.253 0.02 1.000 1 . . . . A 66 LYS H . 30391 1
730 . 1 1 66 66 LYS HA H 1 4.096 0.02 1.000 1 . . . . A 66 LYS HA . 30391 1
731 . 1 1 66 66 LYS HB2 H 1 1.781 0.02 0.119 2 . . . . A 66 LYS HB2 . 30391 1
732 . 1 1 66 66 LYS HB3 H 1 1.781 0.02 0.082 2 . . . . A 66 LYS HB3 . 30391 1
733 . 1 1 66 66 LYS HG2 H 1 1.394 0.02 0.262 2 . . . . A 66 LYS HG2 . 30391 1
734 . 1 1 66 66 LYS HG3 H 1 1.394 0.02 0.133 2 . . . . A 66 LYS HG3 . 30391 1
735 . 1 1 66 66 LYS HD2 H 1 1.745 0.02 0.495 2 . . . . A 66 LYS HD2 . 30391 1
736 . 1 1 66 66 LYS HD3 H 1 1.745 0.02 0.495 2 . . . . A 66 LYS HD3 . 30391 1
737 . 1 1 66 66 LYS C C 13 177.277 0.20 1.000 1 . . . . A 66 LYS C . 30391 1
738 . 1 1 66 66 LYS CA C 13 56.942 0.20 1.000 1 . . . . A 66 LYS CA . 30391 1
739 . 1 1 66 66 LYS CB C 13 32.649 0.20 1.000 1 . . . . A 66 LYS CB . 30391 1
740 . 1 1 66 66 LYS CG C 13 24.781 0.20 1.000 1 . . . . A 66 LYS CG . 30391 1
741 . 1 1 66 66 LYS N N 15 121.032 0.20 1.000 1 . . . . A 66 LYS N . 30391 1
742 . 1 1 67 67 GLU H H 1 8.254 0.02 1.000 1 . . . . A 67 GLU H . 30391 1
743 . 1 1 67 67 GLU HA H 1 4.111 0.02 1.000 1 . . . . A 67 GLU HA . 30391 1
744 . 1 1 67 67 GLU HB2 H 1 1.918 0.02 0.503 2 . . . . A 67 GLU HB2 . 30391 1
745 . 1 1 67 67 GLU HB3 H 1 1.918 0.02 0.504 2 . . . . A 67 GLU HB3 . 30391 1
746 . 1 1 67 67 GLU HG2 H 1 2.190 0.02 0.121 2 . . . . A 67 GLU HG2 . 30391 1
747 . 1 1 67 67 GLU HG3 H 1 2.190 0.02 0.054 2 . . . . A 67 GLU HG3 . 30391 1
748 . 1 1 67 67 GLU C C 13 176.773 0.20 1.000 1 . . . . A 67 GLU C . 30391 1
749 . 1 1 67 67 GLU CA C 13 57.229 0.20 1.000 1 . . . . A 67 GLU CA . 30391 1
750 . 1 1 67 67 GLU CB C 13 30.052 0.20 1.000 1 . . . . A 67 GLU CB . 30391 1
751 . 1 1 67 67 GLU CG C 13 36.297 0.20 1.000 1 . . . . A 67 GLU CG . 30391 1
752 . 1 1 67 67 GLU N N 15 121.526 0.20 1.000 1 . . . . A 67 GLU N . 30391 1
753 . 1 1 68 68 ALA H H 1 8.179 0.02 1.000 1 . . . . A 68 ALA H . 30391 1
754 . 1 1 68 68 ALA HA H 1 4.123 0.02 0.808 1 . . . . A 68 ALA HA . 30391 1
755 . 1 1 68 68 ALA HB1 H 1 1.389 0.02 0.147 1 . . . . A 68 ALA HB1 . 30391 1
756 . 1 1 68 68 ALA HB2 H 1 1.389 0.02 0.147 1 . . . . A 68 ALA HB2 . 30391 1
757 . 1 1 68 68 ALA HB3 H 1 1.389 0.02 0.147 1 . . . . A 68 ALA HB3 . 30391 1
758 . 1 1 68 68 ALA C C 13 178.175 0.20 1.000 1 . . . . A 68 ALA C . 30391 1
759 . 1 1 68 68 ALA CA C 13 53.009 0.20 1.000 1 . . . . A 68 ALA CA . 30391 1
760 . 1 1 68 68 ALA CB C 13 19.500 0.20 1.000 1 . . . . A 68 ALA CB . 30391 1
761 . 1 1 68 68 ALA N N 15 123.949 0.20 1.000 1 . . . . A 68 ALA N . 30391 1
762 . 1 1 69 69 GLU H H 1 8.174 0.02 1.000 1 . . . . A 69 GLU H . 30391 1
763 . 1 1 69 69 GLU HA H 1 4.115 0.02 0.543 1 . . . . A 69 GLU HA . 30391 1
764 . 1 1 69 69 GLU HB2 H 1 1.929 0.02 0.499 2 . . . . A 69 GLU HB2 . 30391 1
765 . 1 1 69 69 GLU HB3 H 1 1.929 0.02 0.499 2 . . . . A 69 GLU HB3 . 30391 1
766 . 1 1 69 69 GLU HG2 H 1 2.186 0.02 0.498 2 . . . . A 69 GLU HG2 . 30391 1
767 . 1 1 69 69 GLU HG3 H 1 2.186 0.02 0.429 2 . . . . A 69 GLU HG3 . 30391 1
768 . 1 1 69 69 GLU C C 13 176.735 0.20 1.000 1 . . . . A 69 GLU C . 30391 1
769 . 1 1 69 69 GLU CA C 13 57.007 0.20 1.000 1 . . . . A 69 GLU CA . 30391 1
770 . 1 1 69 69 GLU CB C 13 30.306 0.20 1.000 1 . . . . A 69 GLU CB . 30391 1
771 . 1 1 69 69 GLU CG C 13 36.348 0.20 1.000 1 . . . . A 69 GLU CG . 30391 1
772 . 1 1 69 69 GLU N N 15 119.487 0.20 1.000 1 . . . . A 69 GLU N . 30391 1
773 . 1 1 70 70 ARG H H 1 8.207 0.02 1.000 1 . . . . A 70 ARG H . 30391 1
774 . 1 1 70 70 ARG HA H 1 4.188 0.02 0.582 1 . . . . A 70 ARG HA . 30391 1
775 . 1 1 70 70 ARG HB2 H 1 1.750 0.02 0.270 2 . . . . A 70 ARG HB2 . 30391 1
776 . 1 1 70 70 ARG HB3 H 1 1.750 0.02 0.270 2 . . . . A 70 ARG HB3 . 30391 1
777 . 1 1 70 70 ARG HG2 H 1 1.549 0.02 0.490 2 . . . . A 70 ARG HG2 . 30391 1
778 . 1 1 70 70 ARG HG3 H 1 1.549 0.02 0.056 2 . . . . A 70 ARG HG3 . 30391 1
779 . 1 1 70 70 ARG HD2 H 1 3.130 0.02 0.720 2 . . . . A 70 ARG HD2 . 30391 1
780 . 1 1 70 70 ARG HD3 H 1 3.130 0.02 0.850 2 . . . . A 70 ARG HD3 . 30391 1
781 . 1 1 70 70 ARG C C 13 176.431 0.20 1.000 1 . . . . A 70 ARG C . 30391 1
782 . 1 1 70 70 ARG CA C 13 56.800 0.20 0.112 1 . . . . A 70 ARG CA . 30391 1
783 . 1 1 70 70 ARG CB C 13 30.300 0.20 0.138 1 . . . . A 70 ARG CB . 30391 1
784 . 1 1 70 70 ARG CG C 13 27.090 0.20 1.000 1 . . . . A 70 ARG CG . 30391 1
785 . 1 1 70 70 ARG CD C 13 43.334 0.20 1.000 1 . . . . A 70 ARG CD . 30391 1
786 . 1 1 70 70 ARG N N 15 122.146 0.20 1.000 1 . . . . A 70 ARG N . 30391 1
787 . 1 1 71 71 LYS H H 1 8.333 0.02 1.000 1 . . . . A 71 LYS H . 30391 1
788 . 1 1 71 71 LYS HA H 1 4.097 0.02 0.808 1 . . . . A 71 LYS HA . 30391 1
789 . 1 1 71 71 LYS C C 13 176.896 0.20 1.000 1 . . . . A 71 LYS C . 30391 1
790 . 1 1 71 71 LYS CA C 13 56.482 0.20 1.000 1 . . . . A 71 LYS CA . 30391 1
791 . 1 1 71 71 LYS CB C 13 32.946 0.20 1.000 1 . . . . A 71 LYS CB . 30391 1
792 . 1 1 71 71 LYS CG C 13 24.651 0.20 1.000 1 . . . . A 71 LYS CG . 30391 1
793 . 1 1 71 71 LYS CD C 13 29.246 0.20 1.000 1 . . . . A 71 LYS CD . 30391 1
794 . 1 1 71 71 LYS N N 15 122.780 0.20 1.000 1 . . . . A 71 LYS N . 30391 1
795 . 1 1 72 72 GLU H H 1 8.418 0.02 1.000 1 . . . . A 72 GLU H . 30391 1
796 . 1 1 72 72 GLU HA H 1 4.154 0.02 1.000 1 . . . . A 72 GLU HA . 30391 1
797 . 1 1 72 72 GLU HB2 H 1 1.966 0.02 0.570 2 . . . . A 72 GLU HB2 . 30391 1
798 . 1 1 72 72 GLU HB3 H 1 1.966 0.02 0.423 2 . . . . A 72 GLU HB3 . 30391 1
799 . 1 1 72 72 GLU HG2 H 1 2.146 0.02 0.382 2 . . . . A 72 GLU HG2 . 30391 1
800 . 1 1 72 72 GLU HG3 H 1 2.290 0.02 0.101 2 . . . . A 72 GLU HG3 . 30391 1
801 . 1 1 72 72 GLU C C 13 177.351 0.20 1.000 1 . . . . A 72 GLU C . 30391 1
802 . 1 1 72 72 GLU CA C 13 57.656 0.20 1.000 1 . . . . A 72 GLU CA . 30391 1
803 . 1 1 72 72 GLU CB C 13 30.766 0.20 0.589 1 . . . . A 72 GLU CB . 30391 1
804 . 1 1 72 72 GLU CG C 13 36.400 0.20 1.000 1 . . . . A 72 GLU CG . 30391 1
805 . 1 1 72 72 GLU N N 15 121.781 0.20 1.000 1 . . . . A 72 GLU N . 30391 1
806 . 1 1 73 73 LYS H H 1 8.114 0.02 1.000 1 . . . . A 73 LYS H . 30391 1
807 . 1 1 73 73 LYS HA H 1 4.196 0.02 1.000 1 . . . . A 73 LYS HA . 30391 1
808 . 1 1 73 73 LYS HB2 H 1 1.736 0.02 0.476 2 . . . . A 73 LYS HB2 . 30391 1
809 . 1 1 73 73 LYS HB3 H 1 1.736 0.02 0.052 2 . . . . A 73 LYS HB3 . 30391 1
810 . 1 1 73 73 LYS HG2 H 1 1.371 0.02 0.319 2 . . . . A 73 LYS HG2 . 30391 1
811 . 1 1 73 73 LYS HG3 H 1 1.371 0.02 0.083 2 . . . . A 73 LYS HG3 . 30391 1
812 . 1 1 73 73 LYS C C 13 176.781 0.20 1.000 1 . . . . A 73 LYS C . 30391 1
813 . 1 1 73 73 LYS CA C 13 56.560 0.20 1.000 1 . . . . A 73 LYS CA . 30391 1
814 . 1 1 73 73 LYS CB C 13 33.069 0.20 1.000 1 . . . . A 73 LYS CB . 30391 1
815 . 1 1 73 73 LYS CG C 13 24.617 0.20 1.000 1 . . . . A 73 LYS CG . 30391 1
816 . 1 1 73 73 LYS CD C 13 28.980 0.20 1.000 1 . . . . A 73 LYS CD . 30391 1
817 . 1 1 73 73 LYS N N 15 120.687 0.20 1.000 1 . . . . A 73 LYS N . 30391 1
818 . 1 1 74 74 GLU H H 1 8.426 0.02 1.000 1 . . . . A 74 GLU H . 30391 1
819 . 1 1 74 74 GLU HA H 1 4.151 0.02 1.000 1 . . . . A 74 GLU HA . 30391 1
820 . 1 1 74 74 GLU HB2 H 1 1.987 0.02 0.438 2 . . . . A 74 GLU HB2 . 30391 1
821 . 1 1 74 74 GLU HB3 H 1 1.860 0.02 0.416 2 . . . . A 74 GLU HB3 . 30391 1
822 . 1 1 74 74 GLU HG2 H 1 2.219 0.02 0.225 2 . . . . A 74 GLU HG2 . 30391 1
823 . 1 1 74 74 GLU HG3 H 1 2.219 0.02 0.065 2 . . . . A 74 GLU HG3 . 30391 1
824 . 1 1 74 74 GLU C C 13 176.248 0.20 1.000 1 . . . . A 74 GLU C . 30391 1
825 . 1 1 74 74 GLU CA C 13 56.797 0.20 0.779 1 . . . . A 74 GLU CA . 30391 1
826 . 1 1 74 74 GLU CB C 13 30.230 0.20 1.000 1 . . . . A 74 GLU CB . 30391 1
827 . 1 1 74 74 GLU CG C 13 36.414 0.20 1.000 1 . . . . A 74 GLU CG . 30391 1
828 . 1 1 74 74 GLU N N 15 122.178 0.20 1.000 1 . . . . A 74 GLU N . 30391 1
829 . 1 1 75 75 ALA H H 1 8.242 0.02 1.000 1 . . . . A 75 ALA H . 30391 1
830 . 1 1 75 75 ALA HA H 1 4.220 0.02 0.211 1 . . . . A 75 ALA HA . 30391 1
831 . 1 1 75 75 ALA HB1 H 1 1.332 0.02 0.665 1 . . . . A 75 ALA HB1 . 30391 1
832 . 1 1 75 75 ALA HB2 H 1 1.332 0.02 0.665 1 . . . . A 75 ALA HB2 . 30391 1
833 . 1 1 75 75 ALA HB3 H 1 1.332 0.02 0.665 1 . . . . A 75 ALA HB3 . 30391 1
834 . 1 1 75 75 ALA C C 13 177.661 0.20 1.000 1 . . . . A 75 ALA C . 30391 1
835 . 1 1 75 75 ALA CA C 13 52.518 0.20 1.000 1 . . . . A 75 ALA CA . 30391 1
836 . 1 1 75 75 ALA CB C 13 19.362 0.20 1.000 1 . . . . A 75 ALA CB . 30391 1
837 . 1 1 75 75 ALA N N 15 124.344 0.20 1.000 1 . . . . A 75 ALA N . 30391 1
838 . 1 1 76 76 GLU H H 1 8.332 0.02 1.000 1 . . . . A 76 GLU H . 30391 1
839 . 1 1 76 76 GLU HA H 1 4.185 0.02 1.000 1 . . . . A 76 GLU HA . 30391 1
840 . 1 1 76 76 GLU HB2 H 1 2.023 0.02 0.433 2 . . . . A 76 GLU HB2 . 30391 1
841 . 1 1 76 76 GLU HB3 H 1 1.858 0.02 0.386 2 . . . . A 76 GLU HB3 . 30391 1
842 . 1 1 76 76 GLU HG2 H 1 2.217 0.02 0.536 2 . . . . A 76 GLU HG2 . 30391 1
843 . 1 1 76 76 GLU HG3 H 1 2.217 0.02 0.061 2 . . . . A 76 GLU HG3 . 30391 1
844 . 1 1 76 76 GLU C C 13 175.702 0.20 1.000 1 . . . . A 76 GLU C . 30391 1
845 . 1 1 76 76 GLU CA C 13 56.708 0.20 1.000 1 . . . . A 76 GLU CA . 30391 1
846 . 1 1 76 76 GLU CB C 13 30.382 0.20 1.000 1 . . . . A 76 GLU CB . 30391 1
847 . 1 1 76 76 GLU CG C 13 36.398 0.20 1.000 1 . . . . A 76 GLU CG . 30391 1
848 . 1 1 76 76 GLU N N 15 120.588 0.20 1.000 1 . . . . A 76 GLU N . 30391 1
849 . 1 1 77 77 GLN H H 1 7.954 0.02 1.000 1 . . . . A 77 GLN H . 30391 1
850 . 1 1 77 77 GLN HA H 1 4.190 0.02 0.141 1 . . . . A 77 GLN HA . 30391 1
851 . 1 1 77 77 GLN HB2 H 1 1.951 0.02 0.512 2 . . . . A 77 GLN HB2 . 30391 1
852 . 1 1 77 77 GLN HB3 H 1 1.951 0.02 0.503 2 . . . . A 77 GLN HB3 . 30391 1
853 . 1 1 77 77 GLN HG2 H 1 2.269 0.02 0.478 2 . . . . A 77 GLN HG2 . 30391 1
854 . 1 1 77 77 GLN HG3 H 1 2.269 0.02 0.496 2 . . . . A 77 GLN HG3 . 30391 1
855 . 1 1 77 77 GLN C C 13 180.500 0.20 1.000 1 . . . . A 77 GLN C . 30391 1
856 . 1 1 77 77 GLN CA C 13 57.350 0.20 1.000 1 . . . . A 77 GLN CA . 30391 1
857 . 1 1 77 77 GLN CB C 13 29.008 0.20 1.000 1 . . . . A 77 GLN CB . 30391 1
858 . 1 1 77 77 GLN CG C 13 33.884 0.20 1.000 1 . . . . A 77 GLN CG . 30391 1
859 . 1 1 77 77 GLN N N 15 125.920 0.20 1.000 1 . . . . A 77 GLN N . 30391 1
stop_
save_
#########################
# Spectral peak lists #
#########################
save_spectral_peak_list_1
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_1
_Spectral_peak_list.Entry_ID 30391
_Spectral_peak_list.ID 1
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
# PEAKLIST_VERSION 1.1
# PEAKLIST_DIMENSION 2
# 2016-06-18T14:03:26 jzajicek
# DU=/nmr/jzajicek, USER=jzajicek@nmr800a.chem.nd.edu, NAME=VEK75-DL, EXPNO=2, PROCNO=1
# F2 peak picking range ( ppm )
# 2 F1P=8.7651, 2 F2P=6.5941
# F1 peak picking range ( ppm )
# 1 F1P=126.8518, 1 F2P=108.7301
# MI=0.03653136 (= 680741.116389), MAXI=1.0 (= 1.863443125E7)
# PEAK RESOL.=1, INTERPOL. TYPE=PARABOLIC, DIAG. GAP=-1, MAX. # PEAKS=400
# F2# F1# F2[ppm] F1[ppm] Intensity Annotation
0 374.5 309.1 8.2723 123.6680 855749.30
1 344.7 623.4 8.4324 114.4565 863999.02
2 365.7 455.1 8.3195 119.3880 864630.44
3 358.7 458.3 8.3571 119.2938 958929.86
4 436.8 361.3 7.9377 122.1377 1212973.97
5 422.9 283.9 8.0120 124.4055 1374538.42
6 354.9 798.2 8.3773 109.3349 2006388.96
7 340.9 470.9 8.4529 118.9270 3124135.84
8 358.6 413.5 8.3576 120.6091 3175727.09
9 399.9 343.4 8.1360 122.6626 3282687.49
10 346.0 416.2 8.4253 120.5284 3735802.94
11 380.0 480.5 8.2427 118.6436 3766645.50
12 411.0 590.9 8.0763 115.4106 3954802.85
13 364.2 428.5 8.3277 120.1691 4386860.12
14 389.3 357.6 8.1926 122.2467 4747238.71
15 404.1 412.9 8.1130 120.6256 4751302.68
16 317.4 386.7 8.5791 121.3934 4982982.98
17 394.1 409.1 8.1671 120.7373 5072282.81
18 382.3 359.1 8.2304 122.2031 5177699.29
19 361.8 375.5 8.3402 121.7202 5466414.46
20 450.3 445.7 7.8651 119.6634 5652082.11
21 427.1 435.6 7.9895 119.9615 5747808.94
22 347.3 239.7 8.4183 125.7008 5768958.74
23 389.9 444.5 8.1894 119.6983 5865310.45
24 424.7 359.4 8.0024 122.1937 5955636.03
25 381.8 402.7 8.2331 120.9242 5999898.37
26 409.3 457.6 8.0855 119.3158 6000387.09
27 409.3 427.3 8.0854 120.2028 6037613.66
28 411.0 320.5 8.0762 123.3320 6106327.36
29 399.9 334.5 8.1357 122.9243 6238252.57
30 353.0 370.3 8.3876 121.8751 6282496.42
31 343.8 389.8 8.4369 121.3010 6559515.95
32 421.8 399.1 8.0184 121.0294 6568150.10
33 418.8 433.4 8.0343 120.0250 6754093.92
34 414.4 619.0 8.0580 114.5847 6769969.71
35 335.7 361.6 8.4808 122.1278 6774469.22
36 401.0 412.9 8.1299 120.6269 6784486.04
37 384.0 420.5 8.2213 120.4022 6851822.92
38 415.0 404.4 8.0545 120.8759 6956020.27
39 355.1 467.2 8.3767 119.0332 7180276.60
40 415.8 431.5 8.0503 120.0796 7338247.86
41 434.0 416.5 7.9525 120.5208 7463681.14
42 394.9 430.0 8.1626 120.1250 7548635.75
43 431.4 354.9 7.9664 122.3258 7563788.45
44 417.1 418.5 8.0433 120.4614 7664578.55
45 378.2 401.9 8.2524 120.9475 7689292.50
46 408.4 392.7 8.0902 121.2161 7708970.35
47 393.9 397.1 8.1678 121.0874 7722302.74
48 416.3 490.0 8.0475 118.3663 7860284.09
49 402.1 468.6 8.1238 118.9944 7883119.23
50 385.8 455.2 8.2113 119.3857 7889156.32
51 380.6 325.5 8.2397 123.1863 8025429.47
52 365.8 343.4 8.3192 122.6624 8586499.24
53 438.3 415.2 7.9294 120.5578 8714394.38
54 397.4 307.9 8.1494 123.7017 8741597.02
55 393.0 455.3 8.1731 119.3842 8828316.89
56 377.9 385.4 8.2541 121.4326 8849301.15
57 427.3 324.7 7.9884 123.2100 8900960.26
58 386.9 363.9 8.2056 122.0621 9095506.22
59 347.2 376.1 8.4188 121.7043 9141218.67
60 327.7 276.0 8.5237 124.6375 9160104.34
61 361.1 318.7 8.3442 123.3865 9300843.39
62 375.7 386.2 8.2660 121.4067 10150785.71
63 392.1 302.7 8.1775 123.8550 10485500.83
64 426.1 413.6 7.9953 120.6059 10794163.08
65 434.2 237.1 7.9517 125.7765 11088864.01
66 345.8 363.1 8.4262 122.0846 11138955.03
67 370.0 399.5 8.2962 121.0171 11577959.14
68 363.4 417.4 8.3319 120.4943 11699212.05
69 380.2 289.2 8.2416 124.2509 12932623.84
70 330.5 391.1 8.5084 121.2642 6105547.62
71 365.4 411.2 8.3213 120.6749 7383623.12
72 343.7 442.0 8.4377 119.7726 482034.25
73 424.9 409.3 8.0017 120.7324 8084444.50
74 395.9 454.0 8.1574 119.4212 5373392.12
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 HN . . 11 ppm . . . 4.703 . . 30391 1
2 . . N 15 N . . 30 ppm . . . 117.6 . . 30391 1
stop_
save_