data_50872
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 50872
_Entry.Title
;
Structural description of DNA target search by a disordered transcription factor
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2021-04-07
_Entry.Accession_date 2021-04-07
_Entry.Last_release_date 2021-04-07
_Entry.Original_release_date 2021-04-07
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_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 'CREB 285-339 apo-state dimer'
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.ORCID
_Entry_author.Entry_ID
1 'Conor Francis' Kelly . F. . 0000-0002-0606-1125 50872
2 Christina Redfield . . . 0000-0001-7297-7708 50872
3 Sarah Shammas . . . . 50872
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 50872
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 181 50872
'15N chemical shifts' 58 50872
'1H chemical shifts' 234 50872
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 . . 2024-08-28 . original BMRB . 50872
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 50873 'CREB 285-339 with CRE DNA' 50872
BMRB 50874 'CREB 285-339 nCRE 35C' 50872
BMRB 50875 'CREB 285-339 non-CRE 25C' 50872
BMRB 50876 'CREB 277-339 apo' 50872
BMRB 50877 'CREB 277-339 with CRE DNA' 50872
BMRB 50878 'CREB 277-339 with non-CRE DNA non-symmetric' 50872
BMRB 50879 'CREB 277-339 nonCRE symmetric (p1)' 50872
BMRB 50880 'CREB 285-315 apo' 50872
BMRB 50881 'CREB 285-315 with CRE DNA 35C' 50872
BMRB 50882 'CREB 285-315 with nonCRE DNA' 50872
BMRB 50884 'CREB 277-315 apo' 50872
BMRB 50885 'CREB 277-315 with nCRE' 50872
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 50872
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID .
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
The transition state for coupled folding and binding of a disordered DNA binding domain resembles the unbound state
;
_Citation.Status 'in preparation'
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic Acids Research'
_Citation.Journal_volume .
_Citation.Journal_issue .
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first .
_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 'Conor Francis' Kelly . F. . . 50872 1
2 Mikhail Kuravsky . . . . 50872 1
3 Christina Redfield . . . . 50872 1
4 Sarah Shammas . . . . 50872 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
CREB 50872 1
DNA 50872 1
bzip 50872 1
'leucine zipper' 50872 1
transcription 50872 1
'transcription factor' 50872 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 50872
_Assembly.ID 1
_Assembly.Name 'CREB 285-339 dimer'
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Ambiguous_conformational_states no
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange no
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details 'CREB 285-339 exists in solution as a dimer composed of two identical chains with residues 285-339'
_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 'CREB 285-339, chain 1' 1 $entity_1 . . yes native no no . . . 50872 1
2 'CREB 285-339, chain 2' 1 $entity_1 . . yes native no no . . . 50872 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 50872
_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 .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
GKREVRLMKNREAARESRRK
KKEYVKSLENRVAVLENQNK
TLIEELKALKDLYSHK
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 56
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
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
1 284 GLY . 50872 1
2 285 LYS . 50872 1
3 286 ARG . 50872 1
4 287 GLU . 50872 1
5 288 VAL . 50872 1
6 289 ARG . 50872 1
7 290 LEU . 50872 1
8 291 MET . 50872 1
9 292 LYS . 50872 1
10 293 ASN . 50872 1
11 294 ARG . 50872 1
12 295 GLU . 50872 1
13 296 ALA . 50872 1
14 297 ALA . 50872 1
15 298 ARG . 50872 1
16 299 GLU . 50872 1
17 300 SER . 50872 1
18 301 ARG . 50872 1
19 302 ARG . 50872 1
20 303 LYS . 50872 1
21 304 LYS . 50872 1
22 305 LYS . 50872 1
23 306 GLU . 50872 1
24 307 TYR . 50872 1
25 308 VAL . 50872 1
26 309 LYS . 50872 1
27 310 SER . 50872 1
28 311 LEU . 50872 1
29 312 GLU . 50872 1
30 313 ASN . 50872 1
31 314 ARG . 50872 1
32 315 VAL . 50872 1
33 316 ALA . 50872 1
34 317 VAL . 50872 1
35 318 LEU . 50872 1
36 319 GLU . 50872 1
37 320 ASN . 50872 1
38 321 GLN . 50872 1
39 322 ASN . 50872 1
40 323 LYS . 50872 1
41 324 THR . 50872 1
42 325 LEU . 50872 1
43 326 ILE . 50872 1
44 327 GLU . 50872 1
45 328 GLU . 50872 1
46 329 LEU . 50872 1
47 330 LYS . 50872 1
48 331 ALA . 50872 1
49 332 LEU . 50872 1
50 333 LYS . 50872 1
51 334 ASP . 50872 1
52 335 LEU . 50872 1
53 336 TYR . 50872 1
54 337 SER . 50872 1
55 338 HIS . 50872 1
56 339 LYS . 50872 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 50872 1
. LYS 2 2 50872 1
. ARG 3 3 50872 1
. GLU 4 4 50872 1
. VAL 5 5 50872 1
. ARG 6 6 50872 1
. LEU 7 7 50872 1
. MET 8 8 50872 1
. LYS 9 9 50872 1
. ASN 10 10 50872 1
. ARG 11 11 50872 1
. GLU 12 12 50872 1
. ALA 13 13 50872 1
. ALA 14 14 50872 1
. ARG 15 15 50872 1
. GLU 16 16 50872 1
. SER 17 17 50872 1
. ARG 18 18 50872 1
. ARG 19 19 50872 1
. LYS 20 20 50872 1
. LYS 21 21 50872 1
. LYS 22 22 50872 1
. GLU 23 23 50872 1
. TYR 24 24 50872 1
. VAL 25 25 50872 1
. LYS 26 26 50872 1
. SER 27 27 50872 1
. LEU 28 28 50872 1
. GLU 29 29 50872 1
. ASN 30 30 50872 1
. ARG 31 31 50872 1
. VAL 32 32 50872 1
. ALA 33 33 50872 1
. VAL 34 34 50872 1
. LEU 35 35 50872 1
. GLU 36 36 50872 1
. ASN 37 37 50872 1
. GLN 38 38 50872 1
. ASN 39 39 50872 1
. LYS 40 40 50872 1
. THR 41 41 50872 1
. LEU 42 42 50872 1
. ILE 43 43 50872 1
. GLU 44 44 50872 1
. GLU 45 45 50872 1
. LEU 46 46 50872 1
. LYS 47 47 50872 1
. ALA 48 48 50872 1
. LEU 49 49 50872 1
. LYS 50 50 50872 1
. ASP 51 51 50872 1
. LEU 52 52 50872 1
. TYR 53 53 50872 1
. SER 54 54 50872 1
. HIS 55 55 50872 1
. LYS 56 56 50872 1
stop_
save_
####################
# Natural source #
####################
save_natural_source_1
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source_1
_Entity_natural_src_list.Entry_ID 50872
_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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50872 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source_1
_Entity_experimental_src_list.Entry_ID 50872
_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' . . . Escherichia coli . . . plasmid . . pHSG299 . . . 50872 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 50872
_Sample.ID 1
_Sample.Name '15N CREB 285-339 dimer'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '95% H2O/5% 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 'CREB 285-339 dimer' '[U-98% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50872 1
2 'Magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50872 1
3 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 50872 1
4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50872 1
5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50872 1
6 TRIS [U-2H] . . . . . . 10 . . mM . . . . 50872 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 50872
_Sample.ID 2
_Sample.Name '15N/13C CREB 285-339 dimer'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number 1
_Sample.Solvent_system '95% H2O/5% 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 'CREB 285-339 dimer' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 50872 2
2 'Magnesium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 50872 2
3 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 50872 2
4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 50872 2
5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50872 2
6 TRIS [U-2H] . . . . . . 10 . . mM . . . . 50872 2
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 50872
_Sample_condition_list.ID 1
_Sample_condition_list.Name '298K collection'
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.185 . M 50872 1
pH 6.5 . pH 50872 1
pressure 1 . atm 50872 1
temperature 298 . K 50872 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 50872
_Software.ID 1
_Software.Type .
_Software.Name TOPSPIN
_Software.Version 3.2
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 50872 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 50872
_Software.ID 2
_Software.Type .
_Software.Name NMRPipe
_Software.Version 9.8
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'data analysis' . 50872 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 50872
_Software.ID 3
_Software.Type .
_Software.Name ANALYSIS
_Software.Version 2.4.2
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 50872 3
stop_
save_
save_software_4
_Software.Sf_category software
_Software.Sf_framecode software_4
_Software.Entry_ID 50872
_Software.ID 4
_Software.Type .
_Software.Name istHMS
_Software.Version v211_64b
_Software.DOI .
_Software.Details 'software for NUS reconstruction'
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
processing . 50872 4
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 50872
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'Bruker 600'
_NMR_spectrometer.Details 'equipped with TCI CryoProbe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 50872
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name 'Bruker 500'
_NMR_spectrometer.Details 'equipped with TCI CryoProbe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE II'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_NMR_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_3
_NMR_spectrometer.Entry_ID 50872
_NMR_spectrometer.ID 3
_NMR_spectrometer.Name 'Bruker 750'
_NMR_spectrometer.Details 'equipped with TCI CryoProbe'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list_1
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list_1
_Experiment_list.Entry_ID 50872
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-13C HMQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50872 1
2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50872 1
3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50872 1
4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50872 1
5 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50872 1
6 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50872 1
7 '3D HN(CA)CO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50872 1
8 '3D HBHA(CBCACO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50872 1
9 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50872 1
10 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50872 1
11 '2D 1H-13C HMQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50872 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 50872
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name 'CREB 285-339 apo'
_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 carbons' . . . . ppm 0 internal direct 1 . . . . . 50872 1
H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50872 1
N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50872 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 50872
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'CREB 285-339 apo-state dimer'
_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-13C HMQC' . . . 50872 1
2 '2D 1H-15N HSQC' . . . 50872 1
3 '2D 1H-15N HSQC' . . . 50872 1
4 '3D CBCA(CO)NH' . . . 50872 1
5 '3D HNCO' . . . 50872 1
6 '3D HNCA' . . . 50872 1
7 '3D HN(CA)CO' . . . 50872 1
8 '3D HBHA(CBCACO)NH' . . . 50872 1
9 '3D HCCH-TOCSY' . . . 50872 1
10 '2D 1H-15N HSQC' . . . 50872 1
11 '2D 1H-13C HMQC' . . . 50872 1
stop_
loop_
_Chem_shift_software.Software_ID
_Chem_shift_software.Software_label
_Chem_shift_software.Method_ID
_Chem_shift_software.Method_label
_Chem_shift_software.Entry_ID
_Chem_shift_software.Assigned_chem_shift_list_ID
3 $software_3 . . 50872 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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 2 2 LYS HA H 1 4.296 0.000 . 1 . . . . . 285 LYS HA . 50872 1
2 . 1 . 1 2 2 LYS HB2 H 1 1.809 0.000 . 1 . . . . . 285 LYS HB2 . 50872 1
3 . 1 . 1 2 2 LYS HB3 H 1 1.809 0.000 . 1 . . . . . 285 LYS HB3 . 50872 1
4 . 1 . 1 2 2 LYS C C 13 176.914 0.000 . 1 . . . . . 285 LYS C . 50872 1
5 . 1 . 1 2 2 LYS CA C 13 56.927 0.000 . 1 . . . . . 285 LYS CA . 50872 1
6 . 1 . 1 2 2 LYS CB C 13 33.106 0.000 . 1 . . . . . 285 LYS CB . 50872 1
7 . 1 . 1 3 3 ARG H H 1 8.554 0.002 . 1 . . . . . 286 ARG H . 50872 1
8 . 1 . 1 3 3 ARG HA H 1 4.272 0.000 . 1 . . . . . 286 ARG HA . 50872 1
9 . 1 . 1 3 3 ARG HB2 H 1 1.806 0.000 . 2 . . . . . 286 ARG HB2 . 50872 1
10 . 1 . 1 3 3 ARG HB3 H 1 1.812 0.000 . 2 . . . . . 286 ARG HB3 . 50872 1
11 . 1 . 1 3 3 ARG C C 13 176.359 0.018 . 1 . . . . . 286 ARG C . 50872 1
12 . 1 . 1 3 3 ARG CA C 13 56.766 0.054 . 1 . . . . . 286 ARG CA . 50872 1
13 . 1 . 1 3 3 ARG CB C 13 30.484 0.000 . 1 . . . . . 286 ARG CB . 50872 1
14 . 1 . 1 3 3 ARG N N 15 122.556 0.054 . 1 . . . . . 286 ARG N . 50872 1
15 . 1 . 1 4 4 GLU H H 1 8.467 0.002 . 1 . . . . . 287 GLU H . 50872 1
16 . 1 . 1 4 4 GLU HA H 1 4.273 0.000 . 1 . . . . . 287 GLU HA . 50872 1
17 . 1 . 1 4 4 GLU HB2 H 1 2.006 0.000 . 2 . . . . . 287 GLU HB2 . 50872 1
18 . 1 . 1 4 4 GLU HB3 H 1 2.015 0.000 . 2 . . . . . 287 GLU HB3 . 50872 1
19 . 1 . 1 4 4 GLU C C 13 176.812 0.007 . 1 . . . . . 287 GLU C . 50872 1
20 . 1 . 1 4 4 GLU CA C 13 57.112 0.018 . 1 . . . . . 287 GLU CA . 50872 1
21 . 1 . 1 4 4 GLU CB C 13 29.982 0.000 . 1 . . . . . 287 GLU CB . 50872 1
22 . 1 . 1 4 4 GLU N N 15 122.774 0.059 . 1 . . . . . 287 GLU N . 50872 1
23 . 1 . 1 5 5 VAL H H 1 8.208 0.002 . 1 . . . . . 288 VAL H . 50872 1
24 . 1 . 1 5 5 VAL HA H 1 4.032 0.010 . 1 . . . . . 288 VAL HA . 50872 1
25 . 1 . 1 5 5 VAL HB H 1 2.078 0.000 . 1 . . . . . 288 VAL HB . 50872 1
26 . 1 . 1 5 5 VAL C C 13 176.438 0.000 . 1 . . . . . 288 VAL C . 50872 1
27 . 1 . 1 5 5 VAL CA C 13 63.176 0.025 . 1 . . . . . 288 VAL CA . 50872 1
28 . 1 . 1 5 5 VAL CB C 13 32.447 0.000 . 1 . . . . . 288 VAL CB . 50872 1
29 . 1 . 1 5 5 VAL N N 15 122.327 0.077 . 1 . . . . . 288 VAL N . 50872 1
30 . 1 . 1 6 6 ARG H H 1 8.340 0.003 . 1 . . . . . 289 ARG H . 50872 1
31 . 1 . 1 6 6 ARG HA H 1 4.299 0.000 . 1 . . . . . 289 ARG HA . 50872 1
32 . 1 . 1 6 6 ARG HB2 H 1 1.824 0.000 . 1 . . . . . 289 ARG HB2 . 50872 1
33 . 1 . 1 6 6 ARG HB3 H 1 1.824 0.000 . 1 . . . . . 289 ARG HB3 . 50872 1
34 . 1 . 1 6 6 ARG C C 13 176.420 0.020 . 1 . . . . . 289 ARG C . 50872 1
35 . 1 . 1 6 6 ARG CA C 13 56.637 0.004 . 1 . . . . . 289 ARG CA . 50872 1
36 . 1 . 1 6 6 ARG CB C 13 30.488 0.000 . 1 . . . . . 289 ARG CB . 50872 1
37 . 1 . 1 6 6 ARG N N 15 124.218 0.013 . 1 . . . . . 289 ARG N . 50872 1
38 . 1 . 1 7 7 LEU H H 1 8.223 0.002 . 1 . . . . . 290 LEU H . 50872 1
39 . 1 . 1 7 7 LEU HA H 1 4.350 0.018 . 1 . . . . . 290 LEU HA . 50872 1
40 . 1 . 1 7 7 LEU HB2 H 1 1.673 0.000 . 2 . . . . . 290 LEU HB2 . 50872 1
41 . 1 . 1 7 7 LEU HB3 H 1 1.598 0.009 . 2 . . . . . 290 LEU HB3 . 50872 1
42 . 1 . 1 7 7 LEU HD11 H 1 0.862 0.000 . 2 . . . . . 290 LEU HD11 . 50872 1
43 . 1 . 1 7 7 LEU HD12 H 1 0.862 0.000 . 2 . . . . . 290 LEU HD12 . 50872 1
44 . 1 . 1 7 7 LEU HD13 H 1 0.862 0.000 . 2 . . . . . 290 LEU HD13 . 50872 1
45 . 1 . 1 7 7 LEU HD21 H 1 0.918 0.000 . 2 . . . . . 290 LEU HD21 . 50872 1
46 . 1 . 1 7 7 LEU HD22 H 1 0.918 0.000 . 2 . . . . . 290 LEU HD22 . 50872 1
47 . 1 . 1 7 7 LEU HD23 H 1 0.918 0.000 . 2 . . . . . 290 LEU HD23 . 50872 1
48 . 1 . 1 7 7 LEU C C 13 177.714 0.019 . 1 . . . . . 290 LEU C . 50872 1
49 . 1 . 1 7 7 LEU CA C 13 55.558 0.021 . 1 . . . . . 290 LEU CA . 50872 1
50 . 1 . 1 7 7 LEU CB C 13 42.137 0.000 . 1 . . . . . 290 LEU CB . 50872 1
51 . 1 . 1 7 7 LEU CD1 C 13 23.503 0.000 . 2 . . . . . 290 LEU CD1 . 50872 1
52 . 1 . 1 7 7 LEU CD2 C 13 25.027 0.000 . 2 . . . . . 290 LEU CD2 . 50872 1
53 . 1 . 1 7 7 LEU N N 15 122.899 0.024 . 1 . . . . . 290 LEU N . 50872 1
54 . 1 . 1 8 8 MET H H 1 8.300 0.001 . 1 . . . . . 291 MET H . 50872 1
55 . 1 . 1 8 8 MET HA H 1 4.427 0.000 . 1 . . . . . 291 MET HA . 50872 1
56 . 1 . 1 8 8 MET HB2 H 1 2.096 0.000 . 2 . . . . . 291 MET HB2 . 50872 1
57 . 1 . 1 8 8 MET HB3 H 1 2.113 0.000 . 2 . . . . . 291 MET HB3 . 50872 1
58 . 1 . 1 8 8 MET C C 13 176.769 0.012 . 1 . . . . . 291 MET C . 50872 1
59 . 1 . 1 8 8 MET CA C 13 56.047 0.009 . 1 . . . . . 291 MET CA . 50872 1
60 . 1 . 1 8 8 MET CB C 13 32.542 0.000 . 1 . . . . . 291 MET CB . 50872 1
61 . 1 . 1 8 8 MET N N 15 121.212 0.002 . 1 . . . . . 291 MET N . 50872 1
62 . 1 . 1 9 9 LYS H H 1 8.320 0.003 . 1 . . . . . 292 LYS H . 50872 1
63 . 1 . 1 9 9 LYS HA H 1 4.255 0.000 . 1 . . . . . 292 LYS HA . 50872 1
64 . 1 . 1 9 9 LYS HB2 H 1 1.828 0.000 . 1 . . . . . 292 LYS HB2 . 50872 1
65 . 1 . 1 9 9 LYS C C 13 176.995 0.009 . 1 . . . . . 292 LYS C . 50872 1
66 . 1 . 1 9 9 LYS CA C 13 57.108 0.002 . 1 . . . . . 292 LYS CA . 50872 1
67 . 1 . 1 9 9 LYS CB C 13 32.696 0.000 . 1 . . . . . 292 LYS CB . 50872 1
68 . 1 . 1 9 9 LYS N N 15 122.024 0.033 . 1 . . . . . 292 LYS N . 50872 1
69 . 1 . 1 10 10 ASN H H 1 8.415 0.004 . 1 . . . . . 293 ASN H . 50872 1
70 . 1 . 1 10 10 ASN HA H 1 4.652 0.003 . 1 . . . . . 293 ASN HA . 50872 1
71 . 1 . 1 10 10 ASN HB2 H 1 2.869 0.000 . 2 . . . . . 293 ASN HB2 . 50872 1
72 . 1 . 1 10 10 ASN HB3 H 1 2.857 0.000 . 2 . . . . . 293 ASN HB3 . 50872 1
73 . 1 . 1 10 10 ASN HD21 H 1 6.956 0.000 . 1 . . . . . 293 ASN HD21 . 50872 1
74 . 1 . 1 10 10 ASN HD22 H 1 7.644 0.003 . 1 . . . . . 293 ASN HD22 . 50872 1
75 . 1 . 1 10 10 ASN C C 13 176.095 0.018 . 1 . . . . . 293 ASN C . 50872 1
76 . 1 . 1 10 10 ASN CA C 13 53.886 0.056 . 1 . . . . . 293 ASN CA . 50872 1
77 . 1 . 1 10 10 ASN CB C 13 38.461 0.004 . 1 . . . . . 293 ASN CB . 50872 1
78 . 1 . 1 10 10 ASN CG C 13 176.667 0.015 . 1 . . . . . 293 ASN CG . 50872 1
79 . 1 . 1 10 10 ASN N N 15 119.463 0.050 . 1 . . . . . 293 ASN N . 50872 1
80 . 1 . 1 10 10 ASN ND2 N 15 112.507 0.099 . 1 . . . . . 293 ASN ND2 . 50872 1
81 . 1 . 1 11 11 ARG H H 1 8.348 0.004 . 1 . . . . . 294 ARG H . 50872 1
82 . 1 . 1 11 11 ARG HA H 1 4.251 0.000 . 1 . . . . . 294 ARG HA . 50872 1
83 . 1 . 1 11 11 ARG HB2 H 1 1.895 0.000 . 2 . . . . . 294 ARG HB2 . 50872 1
84 . 1 . 1 11 11 ARG HB3 H 1 1.887 0.000 . 2 . . . . . 294 ARG HB3 . 50872 1
85 . 1 . 1 11 11 ARG C C 13 177.349 0.009 . 1 . . . . . 294 ARG C . 50872 1
86 . 1 . 1 11 11 ARG CA C 13 57.463 0.060 . 1 . . . . . 294 ARG CA . 50872 1
87 . 1 . 1 11 11 ARG CB C 13 30.362 0.000 . 1 . . . . . 294 ARG CB . 50872 1
88 . 1 . 1 11 11 ARG N N 15 121.896 0.041 . 1 . . . . . 294 ARG N . 50872 1
89 . 1 . 1 12 12 GLU H H 1 8.388 0.002 . 1 . . . . . 295 GLU H . 50872 1
90 . 1 . 1 12 12 GLU HA H 1 4.203 0.000 . 1 . . . . . 295 GLU HA . 50872 1
91 . 1 . 1 12 12 GLU HB2 H 1 2.065 0.000 . 1 . . . . . 295 GLU HB2 . 50872 1
92 . 1 . 1 12 12 GLU HB3 H 1 2.065 0.000 . 1 . . . . . 295 GLU HB3 . 50872 1
93 . 1 . 1 12 12 GLU C C 13 177.345 0.022 . 1 . . . . . 295 GLU C . 50872 1
94 . 1 . 1 12 12 GLU CA C 13 57.715 0.000 . 1 . . . . . 295 GLU CA . 50872 1
95 . 1 . 1 12 12 GLU CB C 13 29.753 0.000 . 1 . . . . . 295 GLU CB . 50872 1
96 . 1 . 1 12 12 GLU N N 15 121.460 0.071 . 1 . . . . . 295 GLU N . 50872 1
97 . 1 . 1 13 13 ALA H H 1 8.246 0.002 . 1 . . . . . 296 ALA H . 50872 1
98 . 1 . 1 13 13 ALA HA H 1 4.244 0.003 . 1 . . . . . 296 ALA HA . 50872 1
99 . 1 . 1 13 13 ALA HB1 H 1 1.454 0.000 . 1 . . . . . 296 ALA HB1 . 50872 1
100 . 1 . 1 13 13 ALA HB2 H 1 1.454 0.000 . 1 . . . . . 296 ALA HB2 . 50872 1
101 . 1 . 1 13 13 ALA HB3 H 1 1.454 0.000 . 1 . . . . . 296 ALA HB3 . 50872 1
102 . 1 . 1 13 13 ALA C C 13 179.140 0.011 . 1 . . . . . 296 ALA C . 50872 1
103 . 1 . 1 13 13 ALA CA C 13 53.625 0.047 . 1 . . . . . 296 ALA CA . 50872 1
104 . 1 . 1 13 13 ALA CB C 13 18.581 0.000 . 1 . . . . . 296 ALA CB . 50872 1
105 . 1 . 1 13 13 ALA N N 15 124.071 0.066 . 1 . . . . . 296 ALA N . 50872 1
106 . 1 . 1 14 14 ALA H H 1 8.186 0.038 . 1 . . . . . 297 ALA H . 50872 1
107 . 1 . 1 14 14 ALA HA H 1 4.255 0.000 . 1 . . . . . 297 ALA HA . 50872 1
108 . 1 . 1 14 14 ALA HB1 H 1 1.462 0.000 . 1 . . . . . 297 ALA HB1 . 50872 1
109 . 1 . 1 14 14 ALA HB2 H 1 1.462 0.000 . 1 . . . . . 297 ALA HB2 . 50872 1
110 . 1 . 1 14 14 ALA HB3 H 1 1.462 0.000 . 1 . . . . . 297 ALA HB3 . 50872 1
111 . 1 . 1 14 14 ALA C C 13 179.092 0.054 . 1 . . . . . 297 ALA C . 50872 1
112 . 1 . 1 14 14 ALA CA C 13 53.763 0.009 . 1 . . . . . 297 ALA CA . 50872 1
113 . 1 . 1 14 14 ALA CB C 13 18.490 0.000 . 1 . . . . . 297 ALA CB . 50872 1
114 . 1 . 1 14 14 ALA N N 15 122.438 0.074 . 1 . . . . . 297 ALA N . 50872 1
115 . 1 . 1 15 15 ARG H H 1 8.112 0.002 . 1 . . . . . 298 ARG H . 50872 1
116 . 1 . 1 15 15 ARG HA H 1 4.135 0.000 . 1 . . . . . 298 ARG HA . 50872 1
117 . 1 . 1 15 15 ARG HB2 H 1 1.917 0.000 . 2 . . . . . 298 ARG HB2 . 50872 1
118 . 1 . 1 15 15 ARG HB3 H 1 1.680 0.000 . 2 . . . . . 298 ARG HB3 . 50872 1
119 . 1 . 1 15 15 ARG C C 13 177.914 0.012 . 1 . . . . . 298 ARG C . 50872 1
120 . 1 . 1 15 15 ARG CA C 13 58.069 0.056 . 1 . . . . . 298 ARG CA . 50872 1
121 . 1 . 1 15 15 ARG CB C 13 30.297 0.000 . 1 . . . . . 298 ARG CB . 50872 1
122 . 1 . 1 15 15 ARG N N 15 119.780 0.054 . 1 . . . . . 298 ARG N . 50872 1
123 . 1 . 1 16 16 GLU H H 1 8.301 0.013 . 1 . . . . . 299 GLU H . 50872 1
124 . 1 . 1 16 16 GLU HA H 1 4.250 0.000 . 1 . . . . . 299 GLU HA . 50872 1
125 . 1 . 1 16 16 GLU HB2 H 1 2.073 0.000 . 1 . . . . . 299 GLU HB2 . 50872 1
126 . 1 . 1 16 16 GLU C C 13 177.783 0.000 . 1 . . . . . 299 GLU C . 50872 1
127 . 1 . 1 16 16 GLU CA C 13 57.891 0.026 . 1 . . . . . 299 GLU CA . 50872 1
128 . 1 . 1 16 16 GLU CB C 13 29.699 0.000 . 1 . . . . . 299 GLU CB . 50872 1
129 . 1 . 1 16 16 GLU N N 15 120.695 0.051 . 1 . . . . . 299 GLU N . 50872 1
130 . 1 . 1 17 17 SER H H 1 8.224 0.003 . 1 . . . . . 300 SER H . 50872 1
131 . 1 . 1 17 17 SER HA H 1 4.297 0.000 . 1 . . . . . 300 SER HA . 50872 1
132 . 1 . 1 17 17 SER HB2 H 1 3.968 0.000 . 1 . . . . . 300 SER HB2 . 50872 1
133 . 1 . 1 17 17 SER C C 13 176.271 0.000 . 1 . . . . . 300 SER C . 50872 1
134 . 1 . 1 17 17 SER CA C 13 60.215 0.009 . 1 . . . . . 300 SER CA . 50872 1
135 . 1 . 1 17 17 SER CB C 13 63.139 0.000 . 1 . . . . . 300 SER CB . 50872 1
136 . 1 . 1 17 17 SER N N 15 115.611 0.214 . 1 . . . . . 300 SER N . 50872 1
137 . 1 . 1 18 18 ARG H H 1 8.090 0.003 . 1 . . . . . 301 ARG H . 50872 1
138 . 1 . 1 18 18 ARG HA H 1 4.159 0.000 . 1 . . . . . 301 ARG HA . 50872 1
139 . 1 . 1 18 18 ARG HB2 H 1 1.880 0.000 . 1 . . . . . 301 ARG HB2 . 50872 1
140 . 1 . 1 18 18 ARG HB3 H 1 1.880 0.000 . 1 . . . . . 301 ARG HB3 . 50872 1
141 . 1 . 1 18 18 ARG C C 13 177.616 0.014 . 1 . . . . . 301 ARG C . 50872 1
142 . 1 . 1 18 18 ARG CA C 13 58.201 0.091 . 1 . . . . . 301 ARG CA . 50872 1
143 . 1 . 1 18 18 ARG CB C 13 30.130 0.001 . 1 . . . . . 301 ARG CB . 50872 1
144 . 1 . 1 18 18 ARG N N 15 122.034 0.030 . 1 . . . . . 301 ARG N . 50872 1
145 . 1 . 1 19 19 ARG H H 1 7.964 0.003 . 1 . . . . . 302 ARG H . 50872 1
146 . 1 . 1 19 19 ARG HA H 1 4.018 0.000 . 1 . . . . . 302 ARG HA . 50872 1
147 . 1 . 1 19 19 ARG HB2 H 1 1.873 0.000 . 1 . . . . . 302 ARG HB2 . 50872 1
148 . 1 . 1 19 19 ARG HB3 H 1 1.873 0.000 . 1 . . . . . 302 ARG HB3 . 50872 1
149 . 1 . 1 19 19 ARG C C 13 177.439 0.025 . 1 . . . . . 302 ARG C . 50872 1
150 . 1 . 1 19 19 ARG CA C 13 57.971 0.000 . 1 . . . . . 302 ARG CA . 50872 1
151 . 1 . 1 19 19 ARG CB C 13 30.229 0.000 . 1 . . . . . 302 ARG CB . 50872 1
152 . 1 . 1 19 19 ARG N N 15 119.902 0.054 . 1 . . . . . 302 ARG N . 50872 1
153 . 1 . 1 20 20 LYS H H 1 8.066 0.002 . 1 . . . . . 303 LYS H . 50872 1
154 . 1 . 1 20 20 LYS HA H 1 4.203 0.000 . 1 . . . . . 303 LYS HA . 50872 1
155 . 1 . 1 20 20 LYS HB2 H 1 1.891 0.000 . 1 . . . . . 303 LYS HB2 . 50872 1
156 . 1 . 1 20 20 LYS HB3 H 1 1.891 0.000 . 1 . . . . . 303 LYS HB3 . 50872 1
157 . 1 . 1 20 20 LYS C C 13 178.119 0.016 . 1 . . . . . 303 LYS C . 50872 1
158 . 1 . 1 20 20 LYS CA C 13 57.620 0.034 . 1 . . . . . 303 LYS CA . 50872 1
159 . 1 . 1 20 20 LYS CB C 13 32.538 0.000 . 1 . . . . . 303 LYS CB . 50872 1
160 . 1 . 1 20 20 LYS N N 15 119.504 0.050 . 1 . . . . . 303 LYS N . 50872 1
161 . 1 . 1 21 21 LYS H H 1 8.033 0.002 . 1 . . . . . 304 LYS H . 50872 1
162 . 1 . 1 21 21 LYS HA H 1 4.259 0.000 . 1 . . . . . 304 LYS HA . 50872 1
163 . 1 . 1 21 21 LYS HB2 H 1 1.999 0.000 . 1 . . . . . 304 LYS HB2 . 50872 1
164 . 1 . 1 21 21 LYS HB3 H 1 1.999 0.000 . 1 . . . . . 304 LYS HB3 . 50872 1
165 . 1 . 1 21 21 LYS C C 13 178.003 0.017 . 1 . . . . . 304 LYS C . 50872 1
166 . 1 . 1 21 21 LYS CA C 13 58.002 0.075 . 1 . . . . . 304 LYS CA . 50872 1
167 . 1 . 1 21 21 LYS CB C 13 32.524 0.000 . 1 . . . . . 304 LYS CB . 50872 1
168 . 1 . 1 21 21 LYS N N 15 121.404 0.058 . 1 . . . . . 304 LYS N . 50872 1
169 . 1 . 1 22 22 LYS H H 1 8.351 0.002 . 1 . . . . . 305 LYS H . 50872 1
170 . 1 . 1 22 22 LYS HA H 1 4.176 0.000 . 1 . . . . . 305 LYS HA . 50872 1
171 . 1 . 1 22 22 LYS HB2 H 1 1.950 0.000 . 1 . . . . . 305 LYS HB2 . 50872 1
172 . 1 . 1 22 22 LYS HB3 H 1 1.950 0.000 . 1 . . . . . 305 LYS HB3 . 50872 1
173 . 1 . 1 22 22 LYS C C 13 178.587 0.000 . 1 . . . . . 305 LYS C . 50872 1
174 . 1 . 1 22 22 LYS CA C 13 58.817 0.046 . 1 . . . . . 305 LYS CA . 50872 1
175 . 1 . 1 22 22 LYS CB C 13 32.378 0.000 . 1 . . . . . 305 LYS CB . 50872 1
176 . 1 . 1 22 22 LYS N N 15 121.952 0.045 . 1 . . . . . 305 LYS N . 50872 1
177 . 1 . 1 23 23 GLU H H 1 8.580 0.002 . 1 . . . . . 306 GLU H . 50872 1
178 . 1 . 1 23 23 GLU HA H 1 4.247 0.000 . 1 . . . . . 306 GLU HA . 50872 1
179 . 1 . 1 23 23 GLU HB2 H 1 2.152 0.000 . 2 . . . . . 306 GLU HB2 . 50872 1
180 . 1 . 1 23 23 GLU HB3 H 1 1.832 0.000 . 2 . . . . . 306 GLU HB3 . 50872 1
181 . 1 . 1 23 23 GLU C C 13 178.219 0.002 . 1 . . . . . 306 GLU C . 50872 1
182 . 1 . 1 23 23 GLU CA C 13 58.322 0.013 . 1 . . . . . 306 GLU CA . 50872 1
183 . 1 . 1 23 23 GLU CB C 13 29.209 0.000 . 1 . . . . . 306 GLU CB . 50872 1
184 . 1 . 1 23 23 GLU N N 15 119.494 0.061 . 1 . . . . . 306 GLU N . 50872 1
185 . 1 . 1 24 24 TYR H H 1 8.162 0.003 . 1 . . . . . 307 TYR H . 50872 1
186 . 1 . 1 24 24 TYR HA H 1 4.454 0.000 . 1 . . . . . 307 TYR HA . 50872 1
187 . 1 . 1 24 24 TYR C C 13 177.945 0.003 . 1 . . . . . 307 TYR C . 50872 1
188 . 1 . 1 24 24 TYR CA C 13 60.929 0.033 . 1 . . . . . 307 TYR CA . 50872 1
189 . 1 . 1 24 24 TYR CB C 13 38.551 0.062 . 1 . . . . . 307 TYR CB . 50872 1
190 . 1 . 1 24 24 TYR N N 15 122.854 0.047 . 1 . . . . . 307 TYR N . 50872 1
191 . 1 . 1 25 25 VAL H H 1 8.255 0.016 . 1 . . . . . 308 VAL H . 50872 1
192 . 1 . 1 25 25 VAL HA H 1 3.323 0.005 . 1 . . . . . 308 VAL HA . 50872 1
193 . 1 . 1 25 25 VAL HB H 1 2.189 0.000 . 1 . . . . . 308 VAL HB . 50872 1
194 . 1 . 1 25 25 VAL HG11 H 1 1.036 0.000 . 1 . . . . . 308 VAL HG11 . 50872 1
195 . 1 . 1 25 25 VAL HG12 H 1 1.036 0.000 . 1 . . . . . 308 VAL HG12 . 50872 1
196 . 1 . 1 25 25 VAL HG13 H 1 1.036 0.000 . 1 . . . . . 308 VAL HG13 . 50872 1
197 . 1 . 1 25 25 VAL C C 13 177.375 0.004 . 1 . . . . . 308 VAL C . 50872 1
198 . 1 . 1 25 25 VAL CA C 13 67.344 0.011 . 1 . . . . . 308 VAL CA . 50872 1
199 . 1 . 1 25 25 VAL CB C 13 31.386 0.076 . 1 . . . . . 308 VAL CB . 50872 1
200 . 1 . 1 25 25 VAL N N 15 119.413 0.117 . 1 . . . . . 308 VAL N . 50872 1
201 . 1 . 1 26 26 LYS H H 1 7.797 0.003 . 1 . . . . . 309 LYS H . 50872 1
202 . 1 . 1 26 26 LYS HA H 1 4.218 0.000 . 1 . . . . . 309 LYS HA . 50872 1
203 . 1 . 1 26 26 LYS HB2 H 1 1.915 0.000 . 1 . . . . . 309 LYS HB2 . 50872 1
204 . 1 . 1 26 26 LYS C C 13 179.145 0.005 . 1 . . . . . 309 LYS C . 50872 1
205 . 1 . 1 26 26 LYS CA C 13 58.772 0.002 . 1 . . . . . 309 LYS CA . 50872 1
206 . 1 . 1 26 26 LYS CB C 13 31.684 0.000 . 1 . . . . . 309 LYS CB . 50872 1
207 . 1 . 1 26 26 LYS N N 15 119.224 0.034 . 1 . . . . . 309 LYS N . 50872 1
208 . 1 . 1 27 27 SER H H 1 8.180 0.003 . 1 . . . . . 310 SER H . 50872 1
209 . 1 . 1 27 27 SER HA H 1 4.286 0.000 . 1 . . . . . 310 SER HA . 50872 1
210 . 1 . 1 27 27 SER HB2 H 1 4.072 0.002 . 1 . . . . . 310 SER HB2 . 50872 1
211 . 1 . 1 27 27 SER C C 13 177.495 0.000 . 1 . . . . . 310 SER C . 50872 1
212 . 1 . 1 27 27 SER CA C 13 61.691 0.025 . 1 . . . . . 310 SER CA . 50872 1
213 . 1 . 1 27 27 SER CB C 13 62.384 0.021 . 1 . . . . . 310 SER CB . 50872 1
214 . 1 . 1 27 27 SER N N 15 115.564 0.075 . 1 . . . . . 310 SER N . 50872 1
215 . 1 . 1 28 28 LEU H H 1 7.902 0.003 . 1 . . . . . 311 LEU H . 50872 1
216 . 1 . 1 28 28 LEU HA H 1 4.006 0.005 . 1 . . . . . 311 LEU HA . 50872 1
217 . 1 . 1 28 28 LEU HG H 1 1.168 0.003 . 1 . . . . . 311 LEU HG . 50872 1
218 . 1 . 1 28 28 LEU HD11 H 1 0.558 0.000 . 2 . . . . . 311 LEU HD11 . 50872 1
219 . 1 . 1 28 28 LEU HD12 H 1 0.558 0.000 . 2 . . . . . 311 LEU HD12 . 50872 1
220 . 1 . 1 28 28 LEU HD13 H 1 0.558 0.000 . 2 . . . . . 311 LEU HD13 . 50872 1
221 . 1 . 1 28 28 LEU HD21 H 1 0.686 0.001 . 2 . . . . . 311 LEU HD21 . 50872 1
222 . 1 . 1 28 28 LEU HD22 H 1 0.686 0.001 . 2 . . . . . 311 LEU HD22 . 50872 1
223 . 1 . 1 28 28 LEU HD23 H 1 0.686 0.001 . 2 . . . . . 311 LEU HD23 . 50872 1
224 . 1 . 1 28 28 LEU C C 13 178.568 0.004 . 1 . . . . . 311 LEU C . 50872 1
225 . 1 . 1 28 28 LEU CA C 13 57.838 0.035 . 1 . . . . . 311 LEU CA . 50872 1
226 . 1 . 1 28 28 LEU CB C 13 43.174 0.000 . 1 . . . . . 311 LEU CB . 50872 1
227 . 1 . 1 28 28 LEU CG C 13 26.648 0.026 . 1 . . . . . 311 LEU CG . 50872 1
228 . 1 . 1 28 28 LEU CD1 C 13 26.910 0.000 . 2 . . . . . 311 LEU CD1 . 50872 1
229 . 1 . 1 28 28 LEU CD2 C 13 23.018 0.031 . 2 . . . . . 311 LEU CD2 . 50872 1
230 . 1 . 1 28 28 LEU N N 15 124.703 0.050 . 1 . . . . . 311 LEU N . 50872 1
231 . 1 . 1 29 29 GLU H H 1 8.482 0.003 . 1 . . . . . 312 GLU H . 50872 1
232 . 1 . 1 29 29 GLU HA H 1 3.746 0.006 . 1 . . . . . 312 GLU HA . 50872 1
233 . 1 . 1 29 29 GLU HB2 H 1 1.925 0.000 . 1 . . . . . 312 GLU HB2 . 50872 1
234 . 1 . 1 29 29 GLU HB3 H 1 1.925 0.000 . 1 . . . . . 312 GLU HB3 . 50872 1
235 . 1 . 1 29 29 GLU C C 13 180.473 0.004 . 1 . . . . . 312 GLU C . 50872 1
236 . 1 . 1 29 29 GLU CA C 13 59.822 0.028 . 1 . . . . . 312 GLU CA . 50872 1
237 . 1 . 1 29 29 GLU CB C 13 29.308 0.000 . 1 . . . . . 312 GLU CB . 50872 1
238 . 1 . 1 29 29 GLU N N 15 118.941 0.027 . 1 . . . . . 312 GLU N . 50872 1
239 . 1 . 1 30 30 ASN H H 1 8.379 0.003 . 1 . . . . . 313 ASN H . 50872 1
240 . 1 . 1 30 30 ASN HA H 1 4.515 0.000 . 1 . . . . . 313 ASN HA . 50872 1
241 . 1 . 1 30 30 ASN HB2 H 1 2.902 0.000 . 1 . . . . . 313 ASN HB2 . 50872 1
242 . 1 . 1 30 30 ASN HD21 H 1 6.920 0.002 . 1 . . . . . 313 ASN HD21 . 50872 1
243 . 1 . 1 30 30 ASN HD22 H 1 7.684 0.003 . 1 . . . . . 313 ASN HD22 . 50872 1
244 . 1 . 1 30 30 ASN C C 13 176.644 0.004 . 1 . . . . . 313 ASN C . 50872 1
245 . 1 . 1 30 30 ASN CA C 13 56.122 0.024 . 1 . . . . . 313 ASN CA . 50872 1
246 . 1 . 1 30 30 ASN CB C 13 38.292 0.011 . 1 . . . . . 313 ASN CB . 50872 1
247 . 1 . 1 30 30 ASN CG C 13 175.919 0.014 . 1 . . . . . 313 ASN CG . 50872 1
248 . 1 . 1 30 30 ASN N N 15 118.065 0.028 . 1 . . . . . 313 ASN N . 50872 1
249 . 1 . 1 30 30 ASN ND2 N 15 112.071 0.107 . 1 . . . . . 313 ASN ND2 . 50872 1
250 . 1 . 1 31 31 ARG H H 1 8.120 0.003 . 1 . . . . . 314 ARG H . 50872 1
251 . 1 . 1 31 31 ARG HA H 1 4.076 0.000 . 1 . . . . . 314 ARG HA . 50872 1
252 . 1 . 1 31 31 ARG HB2 H 1 2.094 0.000 . 2 . . . . . 314 ARG HB2 . 50872 1
253 . 1 . 1 31 31 ARG HB3 H 1 2.003 0.000 . 2 . . . . . 314 ARG HB3 . 50872 1
254 . 1 . 1 31 31 ARG C C 13 178.419 0.009 . 1 . . . . . 314 ARG C . 50872 1
255 . 1 . 1 31 31 ARG CA C 13 58.779 0.000 . 1 . . . . . 314 ARG CA . 50872 1
256 . 1 . 1 31 31 ARG CB C 13 29.631 0.000 . 1 . . . . . 314 ARG CB . 50872 1
257 . 1 . 1 31 31 ARG N N 15 121.599 0.169 . 1 . . . . . 314 ARG N . 50872 1
258 . 1 . 1 32 32 VAL H H 1 8.471 0.003 . 1 . . . . . 315 VAL H . 50872 1
259 . 1 . 1 32 32 VAL HA H 1 3.422 0.010 . 1 . . . . . 315 VAL HA . 50872 1
260 . 1 . 1 32 32 VAL HB H 1 2.116 0.000 . 1 . . . . . 315 VAL HB . 50872 1
261 . 1 . 1 32 32 VAL C C 13 176.791 0.001 . 1 . . . . . 315 VAL C . 50872 1
262 . 1 . 1 32 32 VAL CA C 13 67.377 0.019 . 1 . . . . . 315 VAL CA . 50872 1
263 . 1 . 1 32 32 VAL CB C 13 31.574 0.000 . 1 . . . . . 315 VAL CB . 50872 1
264 . 1 . 1 32 32 VAL N N 15 118.529 0.036 . 1 . . . . . 315 VAL N . 50872 1
265 . 1 . 1 33 33 ALA H H 1 7.402 0.003 . 1 . . . . . 316 ALA H . 50872 1
266 . 1 . 1 33 33 ALA HA H 1 4.206 0.000 . 1 . . . . . 316 ALA HA . 50872 1
267 . 1 . 1 33 33 ALA HB1 H 1 1.563 0.000 . 1 . . . . . 316 ALA HB1 . 50872 1
268 . 1 . 1 33 33 ALA HB2 H 1 1.563 0.000 . 1 . . . . . 316 ALA HB2 . 50872 1
269 . 1 . 1 33 33 ALA HB3 H 1 1.563 0.000 . 1 . . . . . 316 ALA HB3 . 50872 1
270 . 1 . 1 33 33 ALA C C 13 181.260 0.012 . 1 . . . . . 316 ALA C . 50872 1
271 . 1 . 1 33 33 ALA CA C 13 55.442 0.002 . 1 . . . . . 316 ALA CA . 50872 1
272 . 1 . 1 33 33 ALA CB C 13 17.905 0.011 . 1 . . . . . 316 ALA CB . 50872 1
273 . 1 . 1 33 33 ALA N N 15 120.655 0.055 . 1 . . . . . 316 ALA N . 50872 1
274 . 1 . 1 34 34 VAL H H 1 8.209 0.003 . 1 . . . . . 317 VAL H . 50872 1
275 . 1 . 1 34 34 VAL HA H 1 3.757 0.003 . 1 . . . . . 317 VAL HA . 50872 1
276 . 1 . 1 34 34 VAL HB H 1 2.203 0.000 . 1 . . . . . 317 VAL HB . 50872 1
277 . 1 . 1 34 34 VAL C C 13 179.589 0.014 . 1 . . . . . 317 VAL C . 50872 1
278 . 1 . 1 34 34 VAL CA C 13 66.512 0.037 . 1 . . . . . 317 VAL CA . 50872 1
279 . 1 . 1 34 34 VAL CB C 13 32.047 0.000 . 1 . . . . . 317 VAL CB . 50872 1
280 . 1 . 1 34 34 VAL N N 15 119.226 0.155 . 1 . . . . . 317 VAL N . 50872 1
281 . 1 . 1 35 35 LEU H H 1 8.529 0.003 . 1 . . . . . 318 LEU H . 50872 1
282 . 1 . 1 35 35 LEU HA H 1 4.065 0.000 . 1 . . . . . 318 LEU HA . 50872 1
283 . 1 . 1 35 35 LEU C C 13 179.854 0.011 . 1 . . . . . 318 LEU C . 50872 1
284 . 1 . 1 35 35 LEU CA C 13 57.995 0.005 . 1 . . . . . 318 LEU CA . 50872 1
285 . 1 . 1 35 35 LEU CB C 13 43.835 0.000 . 1 . . . . . 318 LEU CB . 50872 1
286 . 1 . 1 35 35 LEU N N 15 121.391 0.062 . 1 . . . . . 318 LEU N . 50872 1
287 . 1 . 1 36 36 GLU H H 1 9.183 0.003 . 1 . . . . . 319 GLU H . 50872 1
288 . 1 . 1 36 36 GLU HA H 1 4.022 0.000 . 1 . . . . . 319 GLU HA . 50872 1
289 . 1 . 1 36 36 GLU HB2 H 1 2.222 0.000 . 2 . . . . . 319 GLU HB2 . 50872 1
290 . 1 . 1 36 36 GLU HB3 H 1 1.973 0.000 . 2 . . . . . 319 GLU HB3 . 50872 1
291 . 1 . 1 36 36 GLU C C 13 179.823 0.000 . 1 . . . . . 319 GLU C . 50872 1
292 . 1 . 1 36 36 GLU CA C 13 60.178 0.031 . 1 . . . . . 319 GLU CA . 50872 1
293 . 1 . 1 36 36 GLU CB C 13 29.397 0.000 . 1 . . . . . 319 GLU CB . 50872 1
294 . 1 . 1 36 36 GLU N N 15 120.637 0.046 . 1 . . . . . 319 GLU N . 50872 1
295 . 1 . 1 37 37 ASN H H 1 7.813 0.003 . 1 . . . . . 320 ASN H . 50872 1
296 . 1 . 1 37 37 ASN HA H 1 4.543 0.000 . 1 . . . . . 320 ASN HA . 50872 1
297 . 1 . 1 37 37 ASN HB2 H 1 2.942 0.000 . 1 . . . . . 320 ASN HB2 . 50872 1
298 . 1 . 1 37 37 ASN HD21 H 1 7.741 0.002 . 1 . . . . . 320 ASN HD21 . 50872 1
299 . 1 . 1 37 37 ASN HD22 H 1 7.017 0.000 . 1 . . . . . 320 ASN HD22 . 50872 1
300 . 1 . 1 37 37 ASN C C 13 177.915 0.002 . 1 . . . . . 320 ASN C . 50872 1
301 . 1 . 1 37 37 ASN CA C 13 56.742 0.046 . 1 . . . . . 320 ASN CA . 50872 1
302 . 1 . 1 37 37 ASN CB C 13 38.655 0.000 . 1 . . . . . 320 ASN CB . 50872 1
303 . 1 . 1 37 37 ASN CG C 13 176.101 0.015 . 1 . . . . . 320 ASN CG . 50872 1
304 . 1 . 1 37 37 ASN N N 15 118.434 0.154 . 1 . . . . . 320 ASN N . 50872 1
305 . 1 . 1 37 37 ASN ND2 N 15 113.447 0.119 . 1 . . . . . 320 ASN ND2 . 50872 1
306 . 1 . 1 38 38 GLN H H 1 8.661 0.003 . 1 . . . . . 321 GLN H . 50872 1
307 . 1 . 1 38 38 GLN HA H 1 4.091 0.000 . 1 . . . . . 321 GLN HA . 50872 1
308 . 1 . 1 38 38 GLN HB2 H 1 2.170 0.000 . 2 . . . . . 321 GLN HB2 . 50872 1
309 . 1 . 1 38 38 GLN HB3 H 1 2.082 0.000 . 2 . . . . . 321 GLN HB3 . 50872 1
310 . 1 . 1 38 38 GLN HE21 H 1 7.410 0.001 . 1 . . . . . 321 GLN HE21 . 50872 1
311 . 1 . 1 38 38 GLN HE22 H 1 6.763 0.001 . 1 . . . . . 321 GLN HE22 . 50872 1
312 . 1 . 1 38 38 GLN C C 13 178.063 0.003 . 1 . . . . . 321 GLN C . 50872 1
313 . 1 . 1 38 38 GLN CA C 13 59.179 0.002 . 1 . . . . . 321 GLN CA . 50872 1
314 . 1 . 1 38 38 GLN CB C 13 28.284 0.000 . 1 . . . . . 321 GLN CB . 50872 1
315 . 1 . 1 38 38 GLN CG C 13 33.845 0.023 . 1 . . . . . 321 GLN CG . 50872 1
316 . 1 . 1 38 38 GLN CD C 13 179.543 0.006 . 1 . . . . . 321 GLN CD . 50872 1
317 . 1 . 1 38 38 GLN N N 15 121.166 0.032 . 1 . . . . . 321 GLN N . 50872 1
318 . 1 . 1 38 38 GLN NE2 N 15 110.046 0.189 . 1 . . . . . 321 GLN NE2 . 50872 1
319 . 1 . 1 39 39 ASN H H 1 8.857 0.005 . 1 . . . . . 322 ASN H . 50872 1
320 . 1 . 1 39 39 ASN HA H 1 4.329 0.000 . 1 . . . . . 322 ASN HA . 50872 1
321 . 1 . 1 39 39 ASN HB2 H 1 3.327 0.000 . 1 . . . . . 322 ASN HB2 . 50872 1
322 . 1 . 1 39 39 ASN C C 13 176.425 0.003 . 1 . . . . . 322 ASN C . 50872 1
323 . 1 . 1 39 39 ASN CA C 13 57.299 0.017 . 1 . . . . . 322 ASN CA . 50872 1
324 . 1 . 1 39 39 ASN CB C 13 38.639 0.000 . 1 . . . . . 322 ASN CB . 50872 1
325 . 1 . 1 39 39 ASN N N 15 119.729 0.136 . 1 . . . . . 322 ASN N . 50872 1
326 . 1 . 1 40 40 LYS H H 1 7.813 0.003 . 1 . . . . . 323 LYS H . 50872 1
327 . 1 . 1 40 40 LYS HA H 1 4.008 0.005 . 1 . . . . . 323 LYS HA . 50872 1
328 . 1 . 1 40 40 LYS HB2 H 1 2.041 0.000 . 1 . . . . . 323 LYS HB2 . 50872 1
329 . 1 . 1 40 40 LYS C C 13 178.927 0.008 . 1 . . . . . 323 LYS C . 50872 1
330 . 1 . 1 40 40 LYS CA C 13 60.008 0.017 . 1 . . . . . 323 LYS CA . 50872 1
331 . 1 . 1 40 40 LYS CB C 13 32.283 0.000 . 1 . . . . . 323 LYS CB . 50872 1
332 . 1 . 1 40 40 LYS N N 15 118.564 0.170 . 1 . . . . . 323 LYS N . 50872 1
333 . 1 . 1 41 41 THR H H 1 7.862 0.002 . 1 . . . . . 324 THR H . 50872 1
334 . 1 . 1 41 41 THR HA H 1 4.006 0.005 . 1 . . . . . 324 THR HA . 50872 1
335 . 1 . 1 41 41 THR HB H 1 4.327 0.006 . 1 . . . . . 324 THR HB . 50872 1
336 . 1 . 1 41 41 THR HG21 H 1 1.294 0.004 . 1 . . . . . 324 THR HG21 . 50872 1
337 . 1 . 1 41 41 THR HG22 H 1 1.294 0.004 . 1 . . . . . 324 THR HG22 . 50872 1
338 . 1 . 1 41 41 THR HG23 H 1 1.294 0.004 . 1 . . . . . 324 THR HG23 . 50872 1
339 . 1 . 1 41 41 THR C C 13 176.967 0.006 . 1 . . . . . 324 THR C . 50872 1
340 . 1 . 1 41 41 THR CA C 13 66.596 0.070 . 1 . . . . . 324 THR CA . 50872 1
341 . 1 . 1 41 41 THR CB C 13 68.902 0.066 . 1 . . . . . 324 THR CB . 50872 1
342 . 1 . 1 41 41 THR CG2 C 13 21.909 0.035 . 1 . . . . . 324 THR CG2 . 50872 1
343 . 1 . 1 41 41 THR N N 15 115.431 0.134 . 1 . . . . . 324 THR N . 50872 1
344 . 1 . 1 42 42 LEU H H 1 8.315 0.004 . 1 . . . . . 325 LEU H . 50872 1
345 . 1 . 1 42 42 LEU HA H 1 4.131 0.000 . 1 . . . . . 325 LEU HA . 50872 1
346 . 1 . 1 42 42 LEU HB2 H 1 1.832 0.000 . 1 . . . . . 325 LEU HB2 . 50872 1
347 . 1 . 1 42 42 LEU C C 13 178.682 0.007 . 1 . . . . . 325 LEU C . 50872 1
348 . 1 . 1 42 42 LEU CA C 13 58.381 0.020 . 1 . . . . . 325 LEU CA . 50872 1
349 . 1 . 1 42 42 LEU CB C 13 43.344 0.000 . 1 . . . . . 325 LEU CB . 50872 1
350 . 1 . 1 42 42 LEU N N 15 123.821 0.037 . 1 . . . . . 325 LEU N . 50872 1
351 . 1 . 1 43 43 ILE H H 1 8.383 0.004 . 1 . . . . . 326 ILE H . 50872 1
352 . 1 . 1 43 43 ILE HA H 1 3.657 0.009 . 1 . . . . . 326 ILE HA . 50872 1
353 . 1 . 1 43 43 ILE HB H 1 1.974 0.014 . 1 . . . . . 326 ILE HB . 50872 1
354 . 1 . 1 43 43 ILE HG12 H 1 1.831 0.001 . 2 . . . . . 326 ILE HG12 . 50872 1
355 . 1 . 1 43 43 ILE HG13 H 1 1.831 0.000 . 2 . . . . . 326 ILE HG13 . 50872 1
356 . 1 . 1 43 43 ILE HG21 H 1 0.942 0.001 . 1 . . . . . 326 ILE HG21 . 50872 1
357 . 1 . 1 43 43 ILE HG22 H 1 0.942 0.001 . 1 . . . . . 326 ILE HG22 . 50872 1
358 . 1 . 1 43 43 ILE HG23 H 1 0.942 0.001 . 1 . . . . . 326 ILE HG23 . 50872 1
359 . 1 . 1 43 43 ILE HD11 H 1 0.826 0.001 . 1 . . . . . 326 ILE HD11 . 50872 1
360 . 1 . 1 43 43 ILE HD12 H 1 0.826 0.001 . 1 . . . . . 326 ILE HD12 . 50872 1
361 . 1 . 1 43 43 ILE HD13 H 1 0.826 0.001 . 1 . . . . . 326 ILE HD13 . 50872 1
362 . 1 . 1 43 43 ILE C C 13 179.158 0.001 . 1 . . . . . 326 ILE C . 50872 1
363 . 1 . 1 43 43 ILE CA C 13 65.726 0.002 . 1 . . . . . 326 ILE CA . 50872 1
364 . 1 . 1 43 43 ILE CB C 13 37.899 0.000 . 1 . . . . . 326 ILE CB . 50872 1
365 . 1 . 1 43 43 ILE CG1 C 13 30.633 0.006 . 1 . . . . . 326 ILE CG1 . 50872 1
366 . 1 . 1 43 43 ILE CG2 C 13 17.143 0.003 . 1 . . . . . 326 ILE CG2 . 50872 1
367 . 1 . 1 43 43 ILE CD1 C 13 13.359 0.018 . 1 . . . . . 326 ILE CD1 . 50872 1
368 . 1 . 1 43 43 ILE N N 15 119.639 0.142 . 1 . . . . . 326 ILE N . 50872 1
369 . 1 . 1 44 44 GLU H H 1 7.927 0.003 . 1 . . . . . 327 GLU H . 50872 1
370 . 1 . 1 44 44 GLU HA H 1 4.058 0.008 . 1 . . . . . 327 GLU HA . 50872 1
371 . 1 . 1 44 44 GLU HB2 H 1 2.004 0.000 . 1 . . . . . 327 GLU HB2 . 50872 1
372 . 1 . 1 44 44 GLU C C 13 179.515 0.002 . 1 . . . . . 327 GLU C . 50872 1
373 . 1 . 1 44 44 GLU CA C 13 59.430 0.021 . 1 . . . . . 327 GLU CA . 50872 1
374 . 1 . 1 44 44 GLU CB C 13 28.955 0.000 . 1 . . . . . 327 GLU CB . 50872 1
375 . 1 . 1 44 44 GLU N N 15 119.392 0.025 . 1 . . . . . 327 GLU N . 50872 1
376 . 1 . 1 45 45 GLU H H 1 8.355 0.003 . 1 . . . . . 328 GLU H . 50872 1
377 . 1 . 1 45 45 GLU HA H 1 4.085 0.000 . 1 . . . . . 328 GLU HA . 50872 1
378 . 1 . 1 45 45 GLU HB2 H 1 2.161 0.000 . 1 . . . . . 328 GLU HB2 . 50872 1
379 . 1 . 1 45 45 GLU C C 13 179.225 0.023 . 1 . . . . . 328 GLU C . 50872 1
380 . 1 . 1 45 45 GLU CA C 13 59.827 0.007 . 1 . . . . . 328 GLU CA . 50872 1
381 . 1 . 1 45 45 GLU CB C 13 29.478 0.000 . 1 . . . . . 328 GLU CB . 50872 1
382 . 1 . 1 45 45 GLU N N 15 122.677 0.196 . 1 . . . . . 328 GLU N . 50872 1
383 . 1 . 1 46 46 LEU H H 1 8.637 0.004 . 1 . . . . . 329 LEU H . 50872 1
384 . 1 . 1 46 46 LEU HA H 1 3.966 0.000 . 1 . . . . . 329 LEU HA . 50872 1
385 . 1 . 1 46 46 LEU HB2 H 1 1.746 0.000 . 1 . . . . . 329 LEU HB2 . 50872 1
386 . 1 . 1 46 46 LEU C C 13 178.295 0.015 . 1 . . . . . 329 LEU C . 50872 1
387 . 1 . 1 46 46 LEU CA C 13 58.517 0.007 . 1 . . . . . 329 LEU CA . 50872 1
388 . 1 . 1 46 46 LEU CB C 13 42.389 0.000 . 1 . . . . . 329 LEU CB . 50872 1
389 . 1 . 1 46 46 LEU N N 15 121.185 0.044 . 1 . . . . . 329 LEU N . 50872 1
390 . 1 . 1 47 47 LYS H H 1 8.147 0.002 . 1 . . . . . 330 LYS H . 50872 1
391 . 1 . 1 47 47 LYS HA H 1 3.882 0.006 . 1 . . . . . 330 LYS HA . 50872 1
392 . 1 . 1 47 47 LYS HB2 H 1 1.930 0.000 . 1 . . . . . 330 LYS HB2 . 50872 1
393 . 1 . 1 47 47 LYS C C 13 178.752 0.000 . 1 . . . . . 330 LYS C . 50872 1
394 . 1 . 1 47 47 LYS CA C 13 59.808 0.040 . 1 . . . . . 330 LYS CA . 50872 1
395 . 1 . 1 47 47 LYS CB C 13 32.386 0.000 . 1 . . . . . 330 LYS CB . 50872 1
396 . 1 . 1 47 47 LYS N N 15 118.869 0.040 . 1 . . . . . 330 LYS N . 50872 1
397 . 1 . 1 48 48 ALA H H 1 7.905 0.004 . 1 . . . . . 331 ALA H . 50872 1
398 . 1 . 1 48 48 ALA HA H 1 4.195 0.000 . 1 . . . . . 331 ALA HA . 50872 1
399 . 1 . 1 48 48 ALA HB1 H 1 1.500 0.000 . 1 . . . . . 331 ALA HB1 . 50872 1
400 . 1 . 1 48 48 ALA HB2 H 1 1.500 0.000 . 1 . . . . . 331 ALA HB2 . 50872 1
401 . 1 . 1 48 48 ALA HB3 H 1 1.500 0.000 . 1 . . . . . 331 ALA HB3 . 50872 1
402 . 1 . 1 48 48 ALA C C 13 180.819 0.007 . 1 . . . . . 331 ALA C . 50872 1
403 . 1 . 1 48 48 ALA CA C 13 54.878 0.002 . 1 . . . . . 331 ALA CA . 50872 1
404 . 1 . 1 48 48 ALA CB C 13 17.856 0.000 . 1 . . . . . 331 ALA CB . 50872 1
405 . 1 . 1 48 48 ALA N N 15 120.237 0.040 . 1 . . . . . 331 ALA N . 50872 1
406 . 1 . 1 49 49 LEU H H 1 8.126 0.002 . 1 . . . . . 332 LEU H . 50872 1
407 . 1 . 1 49 49 LEU HA H 1 4.101 0.000 . 1 . . . . . 332 LEU HA . 50872 1
408 . 1 . 1 49 49 LEU HB2 H 1 1.642 0.000 . 1 . . . . . 332 LEU HB2 . 50872 1
409 . 1 . 1 49 49 LEU C C 13 178.644 0.010 . 1 . . . . . 332 LEU C . 50872 1
410 . 1 . 1 49 49 LEU CA C 13 57.676 0.005 . 1 . . . . . 332 LEU CA . 50872 1
411 . 1 . 1 49 49 LEU CB C 13 42.275 0.000 . 1 . . . . . 332 LEU CB . 50872 1
412 . 1 . 1 49 49 LEU N N 15 120.236 0.073 . 1 . . . . . 332 LEU N . 50872 1
413 . 1 . 1 50 50 LYS H H 1 8.412 0.003 . 1 . . . . . 333 LYS H . 50872 1
414 . 1 . 1 50 50 LYS HA H 1 3.958 0.000 . 1 . . . . . 333 LYS HA . 50872 1
415 . 1 . 1 50 50 LYS HB2 H 1 1.935 0.000 . 1 . . . . . 333 LYS HB2 . 50872 1
416 . 1 . 1 50 50 LYS C C 13 179.833 0.002 . 1 . . . . . 333 LYS C . 50872 1
417 . 1 . 1 50 50 LYS CA C 13 60.438 0.002 . 1 . . . . . 333 LYS CA . 50872 1
418 . 1 . 1 50 50 LYS CB C 13 32.056 0.000 . 1 . . . . . 333 LYS CB . 50872 1
419 . 1 . 1 50 50 LYS N N 15 118.503 0.027 . 1 . . . . . 333 LYS N . 50872 1
420 . 1 . 1 51 51 ASP H H 1 8.092 0.004 . 1 . . . . . 334 ASP H . 50872 1
421 . 1 . 1 51 51 ASP HA H 1 4.425 0.000 . 1 . . . . . 334 ASP HA . 50872 1
422 . 1 . 1 51 51 ASP HB2 H 1 2.745 0.000 . 2 . . . . . 334 ASP HB2 . 50872 1
423 . 1 . 1 51 51 ASP HB3 H 1 2.652 0.000 . 2 . . . . . 334 ASP HB3 . 50872 1
424 . 1 . 1 51 51 ASP C C 13 178.555 0.010 . 1 . . . . . 334 ASP C . 50872 1
425 . 1 . 1 51 51 ASP CA C 13 56.973 0.002 . 1 . . . . . 334 ASP CA . 50872 1
426 . 1 . 1 51 51 ASP CB C 13 40.521 0.000 . 1 . . . . . 334 ASP CB . 50872 1
427 . 1 . 1 51 51 ASP N N 15 118.816 0.167 . 1 . . . . . 334 ASP N . 50872 1
428 . 1 . 1 52 52 LEU H H 1 7.749 0.003 . 1 . . . . . 335 LEU H . 50872 1
429 . 1 . 1 52 52 LEU HA H 1 4.004 0.000 . 1 . . . . . 335 LEU HA . 50872 1
430 . 1 . 1 52 52 LEU HB2 H 1 1.481 0.000 . 2 . . . . . 335 LEU HB2 . 50872 1
431 . 1 . 1 52 52 LEU HB3 H 1 1.457 0.023 . 2 . . . . . 335 LEU HB3 . 50872 1
432 . 1 . 1 52 52 LEU HG H 1 1.178 0.006 . 1 . . . . . 335 LEU HG . 50872 1
433 . 1 . 1 52 52 LEU HD11 H 1 0.687 0.001 . 2 . . . . . 335 LEU HD11 . 50872 1
434 . 1 . 1 52 52 LEU HD12 H 1 0.687 0.001 . 2 . . . . . 335 LEU HD12 . 50872 1
435 . 1 . 1 52 52 LEU HD13 H 1 0.687 0.001 . 2 . . . . . 335 LEU HD13 . 50872 1
436 . 1 . 1 52 52 LEU HD21 H 1 0.792 0.000 . 2 . . . . . 335 LEU HD21 . 50872 1
437 . 1 . 1 52 52 LEU HD22 H 1 0.792 0.000 . 2 . . . . . 335 LEU HD22 . 50872 1
438 . 1 . 1 52 52 LEU HD23 H 1 0.792 0.000 . 2 . . . . . 335 LEU HD23 . 50872 1
439 . 1 . 1 52 52 LEU C C 13 178.985 0.001 . 1 . . . . . 335 LEU C . 50872 1
440 . 1 . 1 52 52 LEU CA C 13 57.704 0.025 . 1 . . . . . 335 LEU CA . 50872 1
441 . 1 . 1 52 52 LEU CB C 13 42.180 0.058 . 1 . . . . . 335 LEU CB . 50872 1
442 . 1 . 1 52 52 LEU CG C 13 27.153 0.076 . 1 . . . . . 335 LEU CG . 50872 1
443 . 1 . 1 52 52 LEU CD1 C 13 24.624 0.068 . 2 . . . . . 335 LEU CD1 . 50872 1
444 . 1 . 1 52 52 LEU CD2 C 13 23.825 0.002 . 2 . . . . . 335 LEU CD2 . 50872 1
445 . 1 . 1 52 52 LEU N N 15 121.567 0.025 . 1 . . . . . 335 LEU N . 50872 1
446 . 1 . 1 53 53 TYR H H 1 7.734 0.006 . 1 . . . . . 336 TYR H . 50872 1
447 . 1 . 1 53 53 TYR HA H 1 4.452 0.000 . 1 . . . . . 336 TYR HA . 50872 1
448 . 1 . 1 53 53 TYR HB2 H 1 2.715 0.000 . 2 . . . . . 336 TYR HB2 . 50872 1
449 . 1 . 1 53 53 TYR HB3 H 1 2.279 0.000 . 2 . . . . . 336 TYR HB3 . 50872 1
450 . 1 . 1 53 53 TYR C C 13 176.058 0.007 . 1 . . . . . 336 TYR C . 50872 1
451 . 1 . 1 53 53 TYR CA C 13 58.301 0.049 . 1 . . . . . 336 TYR CA . 50872 1
452 . 1 . 1 53 53 TYR CB C 13 37.809 0.007 . 1 . . . . . 336 TYR CB . 50872 1
453 . 1 . 1 53 53 TYR N N 15 115.539 0.129 . 1 . . . . . 336 TYR N . 50872 1
454 . 1 . 1 54 54 SER H H 1 7.754 0.001 . 1 . . . . . 337 SER H . 50872 1
455 . 1 . 1 54 54 SER HA H 1 4.312 0.000 . 1 . . . . . 337 SER HA . 50872 1
456 . 1 . 1 54 54 SER HB2 H 1 3.961 0.019 . 1 . . . . . 337 SER HB2 . 50872 1
457 . 1 . 1 54 54 SER C C 13 174.202 0.000 . 1 . . . . . 337 SER C . 50872 1
458 . 1 . 1 54 54 SER CA C 13 59.161 0.028 . 1 . . . . . 337 SER CA . 50872 1
459 . 1 . 1 54 54 SER CB C 13 63.269 0.109 . 1 . . . . . 337 SER CB . 50872 1
460 . 1 . 1 54 54 SER N N 15 114.941 0.159 . 1 . . . . . 337 SER N . 50872 1
461 . 1 . 1 55 55 HIS H H 1 8.166 0.006 . 1 . . . . . 338 HIS H . 50872 1
462 . 1 . 1 55 55 HIS HA H 1 4.664 0.009 . 1 . . . . . 338 HIS HA . 50872 1
463 . 1 . 1 55 55 HIS HB2 H 1 3.262 0.000 . 2 . . . . . 338 HIS HB2 . 50872 1
464 . 1 . 1 55 55 HIS HB3 H 1 3.115 0.000 . 2 . . . . . 338 HIS HB3 . 50872 1
465 . 1 . 1 55 55 HIS C C 13 174.067 0.002 . 1 . . . . . 338 HIS C . 50872 1
466 . 1 . 1 55 55 HIS CA C 13 56.055 0.074 . 1 . . . . . 338 HIS CA . 50872 1
467 . 1 . 1 55 55 HIS CB C 13 30.038 0.000 . 1 . . . . . 338 HIS CB . 50872 1
468 . 1 . 1 55 55 HIS N N 15 120.224 0.050 . 1 . . . . . 338 HIS N . 50872 1
469 . 1 . 1 56 56 LYS H H 1 7.780 0.049 . 1 . . . . . 339 LYS H . 50872 1
470 . 1 . 1 56 56 LYS HA H 1 4.132 0.000 . 1 . . . . . 339 LYS HA . 50872 1
471 . 1 . 1 56 56 LYS C C 13 181.302 0.000 . 1 . . . . . 339 LYS C . 50872 1
472 . 1 . 1 56 56 LYS CA C 13 57.814 0.000 . 1 . . . . . 339 LYS CA . 50872 1
473 . 1 . 1 56 56 LYS N N 15 128.819 0.366 . 1 . . . . . 339 LYS N . 50872 1
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