data_50331
#######################
# Entry information #
#######################
save_entry_information_1
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information_1
_Entry.ID 50331
_Entry.Title
;
CXCL8-CXCR1 N-domain solution NMR structure
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2020-06-17
_Entry.Accession_date 2020-06-17
_Entry.Last_release_date 2020-06-17
_Entry.Original_release_date 2020-06-17
_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 .
_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 'Krishna Mohan' Sepuru . . . . 50331
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 50331
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 290 50331
'15N chemical shifts' 85 50331
'1H chemical shifts' 620 50331
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 . . 2021-07-12 . original BMRB . 50331
stop_
save_
###############
# Citations #
###############
save_citations_1
_Citation.Sf_category citations
_Citation.Sf_framecode citations_1
_Citation.Entry_ID 50331
_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
;
A structural model of CXCL8-CXCR1 complex: Insights into crosstalk between Site-I and Site-II interactions
;
_Citation.Status submitted
_Citation.Type journal
_Citation.Journal_abbrev 'Not known'
_Citation.Journal_name_full .
_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 'Krishna Mohan' Sepuru . . . . 50331 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID 50331
_Assembly.ID 1
_Assembly.Name CXCL8
_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 .
_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 CXCL8 1 $entity_1 . . yes native no no . . . 50331 1
2 CXCR1 2 $entity_2 . . yes native no no . . . 50331 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_asym_ID_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_asym_ID_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 50331 1
2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 50331 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 50331
_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
;
SAKELRCQCIKTYSKPFHPK
FIKELRVIESGPHCANTEII
VKLSDGRELCLDPKENWVQR
VVEKFL
;
_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 66
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment CXCL8
_Entity.Mutation 'CXCL8 monomer (1-66) in complex with CXCR1 N-domain'
_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 . SER . 50331 1
2 . ALA . 50331 1
3 . LYS . 50331 1
4 . GLU . 50331 1
5 . LEU . 50331 1
6 . ARG . 50331 1
7 . CYS . 50331 1
8 . GLN . 50331 1
9 . CYS . 50331 1
10 . ILE . 50331 1
11 . LYS . 50331 1
12 . THR . 50331 1
13 . TYR . 50331 1
14 . SER . 50331 1
15 . LYS . 50331 1
16 . PRO . 50331 1
17 . PHE . 50331 1
18 . HIS . 50331 1
19 . PRO . 50331 1
20 . LYS . 50331 1
21 . PHE . 50331 1
22 . ILE . 50331 1
23 . LYS . 50331 1
24 . GLU . 50331 1
25 . LEU . 50331 1
26 . ARG . 50331 1
27 . VAL . 50331 1
28 . ILE . 50331 1
29 . GLU . 50331 1
30 . SER . 50331 1
31 . GLY . 50331 1
32 . PRO . 50331 1
33 . HIS . 50331 1
34 . CYS . 50331 1
35 . ALA . 50331 1
36 . ASN . 50331 1
37 . THR . 50331 1
38 . GLU . 50331 1
39 . ILE . 50331 1
40 . ILE . 50331 1
41 . VAL . 50331 1
42 . LYS . 50331 1
43 . LEU . 50331 1
44 . SER . 50331 1
45 . ASP . 50331 1
46 . GLY . 50331 1
47 . ARG . 50331 1
48 . GLU . 50331 1
49 . LEU . 50331 1
50 . CYS . 50331 1
51 . LEU . 50331 1
52 . ASP . 50331 1
53 . PRO . 50331 1
54 . LYS . 50331 1
55 . GLU . 50331 1
56 . ASN . 50331 1
57 . TRP . 50331 1
58 . VAL . 50331 1
59 . GLN . 50331 1
60 . ARG . 50331 1
61 . VAL . 50331 1
62 . VAL . 50331 1
63 . GLU . 50331 1
64 . LYS . 50331 1
65 . PHE . 50331 1
66 . LEU . 50331 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
. SER 1 1 50331 1
. ALA 2 2 50331 1
. LYS 3 3 50331 1
. GLU 4 4 50331 1
. LEU 5 5 50331 1
. ARG 6 6 50331 1
. CYS 7 7 50331 1
. GLN 8 8 50331 1
. CYS 9 9 50331 1
. ILE 10 10 50331 1
. LYS 11 11 50331 1
. THR 12 12 50331 1
. TYR 13 13 50331 1
. SER 14 14 50331 1
. LYS 15 15 50331 1
. PRO 16 16 50331 1
. PHE 17 17 50331 1
. HIS 18 18 50331 1
. PRO 19 19 50331 1
. LYS 20 20 50331 1
. PHE 21 21 50331 1
. ILE 22 22 50331 1
. LYS 23 23 50331 1
. GLU 24 24 50331 1
. LEU 25 25 50331 1
. ARG 26 26 50331 1
. VAL 27 27 50331 1
. ILE 28 28 50331 1
. GLU 29 29 50331 1
. SER 30 30 50331 1
. GLY 31 31 50331 1
. PRO 32 32 50331 1
. HIS 33 33 50331 1
. CYS 34 34 50331 1
. ALA 35 35 50331 1
. ASN 36 36 50331 1
. THR 37 37 50331 1
. GLU 38 38 50331 1
. ILE 39 39 50331 1
. ILE 40 40 50331 1
. VAL 41 41 50331 1
. LYS 42 42 50331 1
. LEU 43 43 50331 1
. SER 44 44 50331 1
. ASP 45 45 50331 1
. GLY 46 46 50331 1
. ARG 47 47 50331 1
. GLU 48 48 50331 1
. LEU 49 49 50331 1
. CYS 50 50 50331 1
. LEU 51 51 50331 1
. ASP 52 52 50331 1
. PRO 53 53 50331 1
. LYS 54 54 50331 1
. GLU 55 55 50331 1
. ASN 56 56 50331 1
. TRP 57 57 50331 1
. VAL 58 58 50331 1
. GLN 59 59 50331 1
. ARG 60 60 50331 1
. VAL 61 61 50331 1
. VAL 62 62 50331 1
. GLU 63 63 50331 1
. LYS 64 64 50331 1
. PHE 65 65 50331 1
. LEU 66 66 50331 1
stop_
save_
save_entity_2
_Entity.Sf_category entity
_Entity.Sf_framecode entity_2
_Entity.Entry_ID 50331
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name entity_2
_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
;
MSNITDPQMWDFDDLNFTGM
PPADEDYSP
;
_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 29
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment CXCR1
_Entity.Mutation 'CXCL8 monomer (1-66) in complex with CXCR1 N-domain'
_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 . MET . 50331 2
2 . SER . 50331 2
3 . ASN . 50331 2
4 . ILE . 50331 2
5 . THR . 50331 2
6 . ASP . 50331 2
7 . PRO . 50331 2
8 . GLN . 50331 2
9 . MET . 50331 2
10 . TRP . 50331 2
11 . ASP . 50331 2
12 . PHE . 50331 2
13 . ASP . 50331 2
14 . ASP . 50331 2
15 . LEU . 50331 2
16 . ASN . 50331 2
17 . PHE . 50331 2
18 . THR . 50331 2
19 . GLY . 50331 2
20 . MET . 50331 2
21 . PRO . 50331 2
22 . PRO . 50331 2
23 . ALA . 50331 2
24 . ASP . 50331 2
25 . GLU . 50331 2
26 . ASP . 50331 2
27 . TYR . 50331 2
28 . SER . 50331 2
29 . PRO . 50331 2
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
. MET 1 1 50331 2
. SER 2 2 50331 2
. ASN 3 3 50331 2
. ILE 4 4 50331 2
. THR 5 5 50331 2
. ASP 6 6 50331 2
. PRO 7 7 50331 2
. GLN 8 8 50331 2
. MET 9 9 50331 2
. TRP 10 10 50331 2
. ASP 11 11 50331 2
. PHE 12 12 50331 2
. ASP 13 13 50331 2
. ASP 14 14 50331 2
. LEU 15 15 50331 2
. ASN 16 16 50331 2
. PHE 17 17 50331 2
. THR 18 18 50331 2
. GLY 19 19 50331 2
. MET 20 20 50331 2
. PRO 21 21 50331 2
. PRO 22 22 50331 2
. ALA 23 23 50331 2
. ASP 24 24 50331 2
. GLU 25 25 50331 2
. ASP 26 26 50331 2
. TYR 27 27 50331 2
. SER 28 28 50331 2
. PRO 29 29 50331 2
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 50331
_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 . . . . . . . . . . . CXCL8 . 50331 1
2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CXCL1 . 50331 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 50331
_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 BL21(DE3) . . plasmid . . 'pET32 Xa/LIC' . . . 50331 1
2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . 'pET32 Xa/LIC' . . . 50331 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 50331
_Sample.ID 1
_Sample.Name 'CXCL8-CXCR1 complex'
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '50 mM Sodium phosphate buffer pH 6.0'
_Sample.Aggregate_sample_number 1
_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 CXCL8 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 50331 1
2 CXCL1 '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 0.5 . . mM . . . . 50331 1
3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 50331 1
4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 50331 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 50331
_Sample_condition_list.ID 1
_Sample_condition_list.Name 'CXCL8-CXCR1 complex'
_Sample_condition_list.Details '50 mM Sodium phosphate buffer pH 6.0'
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' 0.05 . M 50331 1
pH 6.0 . pH 50331 1
pressure 1 . atm 50331 1
temperature 303 . K 50331 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 50331
_Software.ID 1
_Software.Type .
_Software.Name SPARKY
_Software.Version '(version 3.115)'
_Software.DOI .
_Software.Details https://www.cgl.ucsf.edu/home/sparky/
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 50331 1
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 50331
_Software.ID 2
_Software.Type .
_Software.Name ARIA
_Software.Version 2.2
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure solution' . 50331 2
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 50331
_Software.ID 3
_Software.Type .
_Software.Name TOPSPIN
_Software.Version 3.0
_Software.DOI .
_Software.Details .
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'collection, data processing' . 50331 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 50331
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name 'Bruker 800 MHz spectrometer'
_NMR_spectrometer.Details 'Bruker Avance III 800 MHz'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
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 50331
_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-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
4 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
7 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
9 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
10 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
11 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 1
12 '3D 13C filter NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50331 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 50331
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name 'Chemical Shifts IL8'
_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 0.00 na indirect 0.251449530 . . . . . 50331 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50331 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50331 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 50331
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name 'Chemical Shifts CXCL8'
_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' . . . 50331 1
2 '2D 1H-13C HSQC' . . . 50331 1
3 '3D CBCA(CO)NH' . . . 50331 1
4 '3D C(CO)NH' . . . 50331 1
5 '3D HNCO' . . . 50331 1
6 '3D HNCA' . . . 50331 1
7 '3D HNCACB' . . . 50331 1
8 '3D HCCH-TOCSY' . . . 50331 1
9 '3D 1H-13C NOESY aliphatic' . . . 50331 1
10 '3D 1H-13C NOESY aromatic' . . . 50331 1
11 '3D 1H-15N NOESY' . . . 50331 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
1 $software_1 . . 50331 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 ALA HA H 1 3.287 1.390 . 1 . . . . . 2 A HA . 50331 1
2 . 1 . 1 2 2 ALA HB1 H 1 1.380 0.000 . 1 . . . . . 2 A HB1 . 50331 1
3 . 1 . 1 2 2 ALA HB2 H 1 1.380 0.000 . 1 . . . . . 2 A HB2 . 50331 1
4 . 1 . 1 2 2 ALA HB3 H 1 1.380 0.000 . 1 . . . . . 2 A HB3 . 50331 1
5 . 1 . 1 2 2 ALA CA C 13 53.607 0.000 . 1 . . . . . 2 A CA . 50331 1
6 . 1 . 1 2 2 ALA CB C 13 19.425 0.000 . 1 . . . . . 2 A CB . 50331 1
7 . 1 . 1 3 3 LYS H H 1 8.263 0.003 . 1 . . . . . 3 K HN . 50331 1
8 . 1 . 1 3 3 LYS HA H 1 4.156 0.015 . 1 . . . . . 3 K HA . 50331 1
9 . 1 . 1 3 3 LYS HB2 H 1 1.691 0.000 . 1 . . . . . 3 K HB2 . 50331 1
10 . 1 . 1 3 3 LYS HB3 H 1 1.691 0.000 . 1 . . . . . 3 K HB3 . 50331 1
11 . 1 . 1 3 3 LYS HG2 H 1 1.315 0.000 . 1 . . . . . 3 K HG2 . 50331 1
12 . 1 . 1 3 3 LYS HG3 H 1 1.315 0.000 . 1 . . . . . 3 K HG3 . 50331 1
13 . 1 . 1 3 3 LYS HD2 H 1 1.579 0.000 . 1 . . . . . 3 K HD2 . 50331 1
14 . 1 . 1 3 3 LYS HD3 H 1 1.579 0.000 . 1 . . . . . 3 K HD3 . 50331 1
15 . 1 . 1 3 3 LYS HE2 H 1 2.907 0.000 . 1 . . . . . 3 K HE2 . 50331 1
16 . 1 . 1 3 3 LYS HE3 H 1 2.907 0.000 . 1 . . . . . 3 K HE3 . 50331 1
17 . 1 . 1 3 3 LYS CA C 13 57.100 0.000 . 1 . . . . . 3 K CA . 50331 1
18 . 1 . 1 3 3 LYS CB C 13 33.133 0.000 . 1 . . . . . 3 K CB . 50331 1
19 . 1 . 1 3 3 LYS CG C 13 24.882 0.000 . 1 . . . . . 3 K CG . 50331 1
20 . 1 . 1 3 3 LYS CD C 13 29.291 0.000 . 1 . . . . . 3 K CD . 50331 1
21 . 1 . 1 3 3 LYS CE C 13 42.257 0.000 . 1 . . . . . 3 K CE . 50331 1
22 . 1 . 1 3 3 LYS N N 15 120.640 0.000 . 1 . . . . . 3 K N . 50331 1
23 . 1 . 1 4 4 GLU H H 1 8.224 0.002 . 1 . . . . . 4 E HN . 50331 1
24 . 1 . 1 4 4 GLU HA H 1 4.186 0.018 . 1 . . . . . 4 E HA . 50331 1
25 . 1 . 1 4 4 GLU HB2 H 1 1.909 0.000 . 1 . . . . . 4 E HB2 . 50331 1
26 . 1 . 1 4 4 GLU HB3 H 1 1.837 0.000 . 1 . . . . . 4 E HB3 . 50331 1
27 . 1 . 1 4 4 GLU HG2 H 1 2.147 0.000 . 1 . . . . . 4 E HG2 . 50331 1
28 . 1 . 1 4 4 GLU HG3 H 1 2.147 0.000 . 1 . . . . . 4 E HG3 . 50331 1
29 . 1 . 1 4 4 GLU CA C 13 56.710 0.020 . 1 . . . . . 4 E CA . 50331 1
30 . 1 . 1 4 4 GLU CB C 13 29.815 0.000 . 1 . . . . . 4 E CB . 50331 1
31 . 1 . 1 4 4 GLU CG C 13 36.538 0.000 . 1 . . . . . 4 E CG . 50331 1
32 . 1 . 1 4 4 GLU N N 15 120.820 0.000 . 1 . . . . . 4 E N . 50331 1
33 . 1 . 1 5 5 LEU H H 1 8.172 0.002 . 1 . . . . . 5 L HN . 50331 1
34 . 1 . 1 5 5 LEU HA H 1 4.276 0.007 . 1 . . . . . 5 L HA . 50331 1
35 . 1 . 1 5 5 LEU HB2 H 1 1.592 0.000 . 1 . . . . . 5 L HB2 . 50331 1
36 . 1 . 1 5 5 LEU HB3 H 1 1.414 0.000 . 1 . . . . . 5 L HB3 . 50331 1
37 . 1 . 1 5 5 LEU HG H 1 1.513 0.000 . 1 . . . . . 5 L HG . 50331 1
38 . 1 . 1 5 5 LEU HD11 H 1 0.786 0.000 . 1 . . . . . 5 L HD11 . 50331 1
39 . 1 . 1 5 5 LEU HD12 H 1 0.786 0.000 . 1 . . . . . 5 L HD12 . 50331 1
40 . 1 . 1 5 5 LEU HD13 H 1 0.786 0.000 . 1 . . . . . 5 L HD13 . 50331 1
41 . 1 . 1 5 5 LEU HD21 H 1 0.707 0.000 . 1 . . . . . 5 L HD21 . 50331 1
42 . 1 . 1 5 5 LEU HD22 H 1 0.707 0.000 . 1 . . . . . 5 L HD22 . 50331 1
43 . 1 . 1 5 5 LEU HD23 H 1 0.707 0.000 . 1 . . . . . 5 L HD23 . 50331 1
44 . 1 . 1 5 5 LEU CA C 13 55.498 0.005 . 1 . . . . . 5 L CA . 50331 1
45 . 1 . 1 5 5 LEU CB C 13 41.864 0.000 . 1 . . . . . 5 L CB . 50331 1
46 . 1 . 1 5 5 LEU CG C 13 26.978 0.000 . 1 . . . . . 5 L CG . 50331 1
47 . 1 . 1 5 5 LEU CD1 C 13 25.406 0.000 . 1 . . . . . 5 L CD1 . 50331 1
48 . 1 . 1 5 5 LEU CD2 C 13 23.354 0.000 . 1 . . . . . 5 L CD2 . 50331 1
49 . 1 . 1 5 5 LEU N N 15 122.992 0.000 . 1 . . . . . 5 L N . 50331 1
50 . 1 . 1 6 6 ARG H H 1 7.968 0.002 . 1 . . . . . 6 R HN . 50331 1
51 . 1 . 1 6 6 ARG HA H 1 4.925 0.003 . 1 . . . . . 6 R HA . 50331 1
52 . 1 . 1 6 6 ARG HB2 H 1 1.975 0.000 . 1 . . . . . 6 R HB2 . 50331 1
53 . 1 . 1 6 6 ARG HB3 H 1 1.718 0.000 . 1 . . . . . 6 R HB3 . 50331 1
54 . 1 . 1 6 6 ARG HG2 H 1 1.433 0.000 . 1 . . . . . 6 R HG2 . 50331 1
55 . 1 . 1 6 6 ARG HG3 H 1 1.433 0.000 . 1 . . . . . 6 R HG3 . 50331 1
56 . 1 . 1 6 6 ARG HD2 H 1 3.092 0.000 . 1 . . . . . 6 R HD2 . 50331 1
57 . 1 . 1 6 6 ARG HD3 H 1 3.092 0.000 . 1 . . . . . 6 R HD3 . 50331 1
58 . 1 . 1 6 6 ARG HE H 1 7.482 0.015 . 1 . . . . . 6 R HE . 50331 1
59 . 1 . 1 6 6 ARG CA C 13 54.781 0.002 . 1 . . . . . 6 R CA . 50331 1
60 . 1 . 1 6 6 ARG CB C 13 31.780 0.000 . 1 . . . . . 6 R CB . 50331 1
61 . 1 . 1 6 6 ARG CG C 13 26.497 0.000 . 1 . . . . . 6 R CG . 50331 1
62 . 1 . 1 6 6 ARG CD C 13 43.741 0.000 . 1 . . . . . 6 R CD . 50331 1
63 . 1 . 1 6 6 ARG N N 15 119.970 0.000 . 1 . . . . . 6 R N . 50331 1
64 . 1 . 1 7 7 CYS H H 1 8.155 0.000 . 1 . . . . . 7 C HN . 50331 1
65 . 1 . 1 7 7 CYS HA H 1 4.602 0.006 . 1 . . . . . 7 C HA . 50331 1
66 . 1 . 1 7 7 CYS HB2 H 1 3.905 0.000 . 1 . . . . . 7 C HB2 . 50331 1
67 . 1 . 1 7 7 CYS HB3 H 1 2.596 0.000 . 1 . . . . . 7 C HB3 . 50331 1
68 . 1 . 1 7 7 CYS CA C 13 56.311 0.002 . 1 . . . . . 7 C CA . 50331 1
69 . 1 . 1 7 7 CYS CB C 13 39.376 0.000 . 1 . . . . . 7 C CB . 50331 1
70 . 1 . 1 7 7 CYS N N 15 118.487 0.000 . 1 . . . . . 7 C N . 50331 1
71 . 1 . 1 8 8 GLN H H 1 11.995 0.000 . 1 . . . . . 8 Q HN . 50331 1
72 . 1 . 1 8 8 GLN HA H 1 4.165 0.004 . 1 . . . . . 8 Q HA . 50331 1
73 . 1 . 1 8 8 GLN HB2 H 1 2.140 0.000 . 1 . . . . . 8 Q HB2 . 50331 1
74 . 1 . 1 8 8 GLN HB3 H 1 2.068 0.000 . 1 . . . . . 8 Q HB3 . 50331 1
75 . 1 . 1 8 8 GLN HG2 H 1 2.286 0.000 . 1 . . . . . 8 Q HG2 . 50331 1
76 . 1 . 1 8 8 GLN HG3 H 1 2.286 0.000 . 1 . . . . . 8 Q HG3 . 50331 1
77 . 1 . 1 8 8 GLN CA C 13 57.271 0.002 . 1 . . . . . 8 Q CA . 50331 1
78 . 1 . 1 8 8 GLN CB C 13 30.339 0.000 . 1 . . . . . 8 Q CB . 50331 1
79 . 1 . 1 8 8 GLN CG C 13 34.792 0.000 . 1 . . . . . 8 Q CG . 50331 1
80 . 1 . 1 8 8 GLN N N 15 127.096 0.000 . 1 . . . . . 8 Q N . 50331 1
81 . 1 . 1 9 9 CYS H H 1 9.525 0.002 . 1 . . . . . 9 C HN . 50331 1
82 . 1 . 1 9 9 CYS HA H 1 4.636 0.018 . 1 . . . . . 9 C HA . 50331 1
83 . 1 . 1 9 9 CYS HB2 H 1 3.204 0.000 . 1 . . . . . 9 C HB2 . 50331 1
84 . 1 . 1 9 9 CYS HB3 H 1 2.636 0.000 . 1 . . . . . 9 C HB3 . 50331 1
85 . 1 . 1 9 9 CYS CA C 13 55.199 0.518 . 1 . . . . . 9 C CA . 50331 1
86 . 1 . 1 9 9 CYS CB C 13 43.305 0.000 . 1 . . . . . 9 C CB . 50331 1
87 . 1 . 1 9 9 CYS N N 15 120.750 0.000 . 1 . . . . . 9 C N . 50331 1
88 . 1 . 1 10 10 ILE H H 1 8.758 0.003 . 1 . . . . . 10 I HN . 50331 1
89 . 1 . 1 10 10 ILE HA H 1 4.010 0.007 . 1 . . . . . 10 I HA . 50331 1
90 . 1 . 1 10 10 ILE HB H 1 1.843 0.000 . 1 . . . . . 10 I HB . 50331 1
91 . 1 . 1 10 10 ILE HG12 H 1 1.394 0.000 . 1 . . . . . 10 I HG12 . 50331 1
92 . 1 . 1 10 10 ILE HG13 H 1 1.149 0.000 . 1 . . . . . 10 I HG13 . 50331 1
93 . 1 . 1 10 10 ILE HG21 H 1 0.845 0.000 . 1 . . . . . 10 I HG21 . 50331 1
94 . 1 . 1 10 10 ILE HG22 H 1 0.845 0.000 . 1 . . . . . 10 I HG22 . 50331 1
95 . 1 . 1 10 10 ILE HG23 H 1 0.845 0.000 . 1 . . . . . 10 I HG23 . 50331 1
96 . 1 . 1 10 10 ILE HD11 H 1 0.779 0.000 . 1 . . . . . 10 I HD11 . 50331 1
97 . 1 . 1 10 10 ILE HD12 H 1 0.779 0.000 . 1 . . . . . 10 I HD12 . 50331 1
98 . 1 . 1 10 10 ILE HD13 H 1 0.779 0.000 . 1 . . . . . 10 I HD13 . 50331 1
99 . 1 . 1 10 10 ILE CA C 13 62.426 0.000 . 1 . . . . . 10 I CA . 50331 1
100 . 1 . 1 10 10 ILE CB C 13 38.153 0.000 . 1 . . . . . 10 I CB . 50331 1
101 . 1 . 1 10 10 ILE CG1 C 13 27.894 0.000 . 1 . . . . . 10 I CG1 . 50331 1
102 . 1 . 1 10 10 ILE CG2 C 13 17.985 0.000 . 1 . . . . . 10 I CG2 . 50331 1
103 . 1 . 1 10 10 ILE CD1 C 13 12.964 0.000 . 1 . . . . . 10 I CD1 . 50331 1
104 . 1 . 1 10 10 ILE N N 15 124.254 0.000 . 1 . . . . . 10 I N . 50331 1
105 . 1 . 1 11 11 LYS H H 1 7.718 0.002 . 1 . . . . . 11 K HN . 50331 1
106 . 1 . 1 11 11 LYS HA H 1 4.564 0.016 . 1 . . . . . 11 K HA . 50331 1
107 . 1 . 1 11 11 LYS HB2 H 1 2.028 0.000 . 1 . . . . . 11 K HB2 . 50331 1
108 . 1 . 1 11 11 LYS HB3 H 1 2.028 0.000 . 1 . . . . . 11 K HB3 . 50331 1
109 . 1 . 1 11 11 LYS HG2 H 1 1.209 0.000 . 1 . . . . . 11 K HG2 . 50331 1
110 . 1 . 1 11 11 LYS HG3 H 1 1.209 0.000 . 1 . . . . . 11 K HG3 . 50331 1
111 . 1 . 1 11 11 LYS HD2 H 1 1.671 0.000 . 1 . . . . . 11 K HD2 . 50331 1
112 . 1 . 1 11 11 LYS HD3 H 1 1.671 0.000 . 1 . . . . . 11 K HD3 . 50331 1
113 . 1 . 1 11 11 LYS HE2 H 1 2.722 0.000 . 1 . . . . . 11 K HE2 . 50331 1
114 . 1 . 1 11 11 LYS HE3 H 1 2.722 0.000 . 1 . . . . . 11 K HE3 . 50331 1
115 . 1 . 1 11 11 LYS CA C 13 55.133 0.090 . 1 . . . . . 11 K CA . 50331 1
116 . 1 . 1 11 11 LYS CB C 13 35.083 0.000 . 1 . . . . . 11 K CB . 50331 1
117 . 1 . 1 11 11 LYS CG C 13 24.645 0.000 . 1 . . . . . 11 K CG . 50331 1
118 . 1 . 1 11 11 LYS CD C 13 29.574 0.000 . 1 . . . . . 11 K CD . 50331 1
119 . 1 . 1 11 11 LYS CE C 13 42.288 0.000 . 1 . . . . . 11 K CE . 50331 1
120 . 1 . 1 11 11 LYS N N 15 118.750 0.000 . 1 . . . . . 11 K N . 50331 1
121 . 1 . 1 12 12 THR H H 1 8.291 0.002 . 1 . . . . . 12 T HN . 50331 1
122 . 1 . 1 12 12 THR HA H 1 4.645 0.000 . 1 . . . . . 12 T HA . 50331 1
123 . 1 . 1 12 12 THR HB H 1 3.705 0.004 . 1 . . . . . 12 T HB . 50331 1
124 . 1 . 1 12 12 THR HG21 H 1 1.017 0.000 . 1 . . . . . 12 T HG21 . 50331 1
125 . 1 . 1 12 12 THR HG22 H 1 1.017 0.000 . 1 . . . . . 12 T HG22 . 50331 1
126 . 1 . 1 12 12 THR HG23 H 1 1.017 0.000 . 1 . . . . . 12 T HG23 . 50331 1
127 . 1 . 1 12 12 THR CA C 13 71.157 0.000 . 1 . . . . . 12 T CA . 50331 1
128 . 1 . 1 12 12 THR CB C 13 72.171 0.019 . 1 . . . . . 12 T CB . 50331 1
129 . 1 . 1 12 12 THR CG2 C 13 22.132 0.000 . 1 . . . . . 12 T CG2 . 50331 1
130 . 1 . 1 12 12 THR N N 15 111.435 0.005 . 1 . . . . . 12 T N . 50331 1
131 . 1 . 1 13 13 TYR H H 1 9.003 0.000 . 1 . . . . . 13 Y HN . 50331 1
132 . 1 . 1 13 13 TYR HA H 1 4.562 0.003 . 1 . . . . . 13 Y HA . 50331 1
133 . 1 . 1 13 13 TYR HB2 H 1 3.145 0.000 . 1 . . . . . 13 Y HB2 . 50331 1
134 . 1 . 1 13 13 TYR HB3 H 1 2.795 0.000 . 1 . . . . . 13 Y HB3 . 50331 1
135 . 1 . 1 13 13 TYR CA C 13 59.712 0.004 . 1 . . . . . 13 Y CA . 50331 1
136 . 1 . 1 13 13 TYR CB C 13 40.947 0.000 . 1 . . . . . 13 Y CB . 50331 1
137 . 1 . 1 13 13 TYR N N 15 123.900 0.000 . 1 . . . . . 13 Y N . 50331 1
138 . 1 . 1 14 14 SER H H 1 8.648 0.000 . 1 . . . . . 14 S HN . 50331 1
139 . 1 . 1 14 14 SER HA H 1 4.766 0.000 . 1 . . . . . 14 S HA . 50331 1
140 . 1 . 1 14 14 SER HB2 H 1 3.983 0.032 . 1 . . . . . 14 S HB2 . 50331 1
141 . 1 . 1 14 14 SER HB3 H 1 3.983 0.032 . 1 . . . . . 14 S HB3 . 50331 1
142 . 1 . 1 14 14 SER CA C 13 59.283 0.000 . 1 . . . . . 14 S CA . 50331 1
143 . 1 . 1 14 14 SER CB C 13 65.555 0.021 . 1 . . . . . 14 S CB . 50331 1
144 . 1 . 1 14 14 SER N N 15 118.000 0.000 . 1 . . . . . 14 S N . 50331 1
145 . 1 . 1 15 15 LYS H H 1 7.002 0.003 . 1 . . . . . 15 K HN . 50331 1
146 . 1 . 1 15 15 LYS HA H 1 4.508 0.004 . 1 . . . . . 15 K HA . 50331 1
147 . 1 . 1 15 15 LYS HB2 H 1 1.730 0.002 . 1 . . . . . 15 K HB2 . 50331 1
148 . 1 . 1 15 15 LYS HB3 H 1 1.730 0.002 . 1 . . . . . 15 K HB3 . 50331 1
149 . 1 . 1 15 15 LYS HG2 H 1 1.348 0.005 . 1 . . . . . 15 K HG2 . 50331 1
150 . 1 . 1 15 15 LYS HG3 H 1 1.348 0.005 . 1 . . . . . 15 K HG3 . 50331 1
151 . 1 . 1 15 15 LYS HD2 H 1 1.627 0.009 . 1 . . . . . 15 K HD2 . 50331 1
152 . 1 . 1 15 15 LYS HD3 H 1 1.627 0.009 . 1 . . . . . 15 K HD3 . 50331 1
153 . 1 . 1 15 15 LYS HE2 H 1 2.990 0.013 . 1 . . . . . 15 K HE2 . 50331 1
154 . 1 . 1 15 15 LYS HE3 H 1 2.990 0.013 . 1 . . . . . 15 K HE3 . 50331 1
155 . 1 . 1 15 15 LYS CA C 13 53.800 0.000 . 1 . . . . . 15 K CA . 50331 1
156 . 1 . 1 15 15 LYS CB C 13 32.300 0.000 . 1 . . . . . 15 K CB . 50331 1
157 . 1 . 1 15 15 LYS CG C 13 24.100 0.000 . 1 . . . . . 15 K CG . 50331 1
158 . 1 . 1 15 15 LYS CD C 13 28.600 0.000 . 1 . . . . . 15 K CD . 50331 1
159 . 1 . 1 15 15 LYS CE C 13 41.300 0.000 . 1 . . . . . 15 K CE . 50331 1
160 . 1 . 1 15 15 LYS N N 15 127.200 0.000 . 1 . . . . . 15 K N . 50331 1
161 . 1 . 1 16 16 PRO HA H 1 4.753 0.011 . 1 . . . . . 16 P HA . 50331 1
162 . 1 . 1 16 16 PRO HB2 H 1 0.997 0.000 . 1 . . . . . 16 P HB2 . 50331 1
163 . 1 . 1 16 16 PRO HB3 H 1 0.997 0.000 . 1 . . . . . 16 P HB3 . 50331 1
164 . 1 . 1 16 16 PRO HG2 H 1 1.348 0.000 . 1 . . . . . 16 P HG2 . 50331 1
165 . 1 . 1 16 16 PRO HG3 H 1 0.680 0.000 . 1 . . . . . 16 P HG3 . 50331 1
166 . 1 . 1 16 16 PRO HD2 H 1 1.460 0.000 . 1 . . . . . 16 P HD2 . 50331 1
167 . 1 . 1 16 16 PRO HD3 H 1 1.460 0.000 . 1 . . . . . 16 P HD3 . 50331 1
168 . 1 . 1 16 16 PRO CA C 13 61.640 0.000 . 1 . . . . . 16 P CA . 50331 1
169 . 1 . 1 16 16 PRO CB C 13 31.780 0.000 . 1 . . . . . 16 P CB . 50331 1
170 . 1 . 1 16 16 PRO CG C 13 26.847 0.000 . 1 . . . . . 16 P CG . 50331 1
171 . 1 . 1 16 16 PRO CD C 13 50.202 0.000 . 1 . . . . . 16 P CD . 50331 1
172 . 1 . 1 17 17 PHE H H 1 5.581 0.000 . 1 . . . . . 17 F HN . 50331 1
173 . 1 . 1 17 17 PHE HA H 1 4.422 0.011 . 1 . . . . . 17 F HA . 50331 1
174 . 1 . 1 17 17 PHE HB2 H 1 2.854 0.000 . 1 . . . . . 17 F HB2 . 50331 1
175 . 1 . 1 17 17 PHE HB3 H 1 2.814 0.000 . 1 . . . . . 17 F HB3 . 50331 1
176 . 1 . 1 17 17 PHE CA C 13 55.701 0.001 . 1 . . . . . 17 F CA . 50331 1
177 . 1 . 1 17 17 PHE CB C 13 40.773 0.000 . 1 . . . . . 17 F CB . 50331 1
178 . 1 . 1 17 17 PHE N N 15 114.000 0.000 . 1 . . . . . 17 F N . 50331 1
179 . 1 . 1 18 18 HIS H H 1 8.579 0.003 . 1 . . . . . 18 H HN . 50331 1
180 . 1 . 1 18 18 HIS HA H 1 4.422 0.011 . 1 . . . . . 18 H HA . 50331 1
181 . 1 . 1 18 18 HIS HB2 H 1 2.844 0.002 . 1 . . . . . 18 H HB2 . 50331 1
182 . 1 . 1 18 18 HIS HB3 H 1 2.808 0.000 . 1 . . . . . 18 H HB3 . 50331 1
183 . 1 . 1 18 18 HIS HD2 H 1 7.240 0.000 . 1 . . . . . 18 H HD2 . 50331 1
184 . 1 . 1 18 18 HIS HE2 H 1 7.800 0.000 . 1 . . . . . 18 H HE2 . 50331 1
185 . 1 . 1 18 18 HIS CA C 13 54.800 0.000 . 1 . . . . . 18 H CA . 50331 1
186 . 1 . 1 18 18 HIS CB C 13 40.900 0.000 . 1 . . . . . 18 H CB . 50331 1
187 . 1 . 1 18 18 HIS N N 15 120.500 0.000 . 1 . . . . . 18 H N . 50331 1
188 . 1 . 1 19 19 PRO HA H 1 4.210 0.014 . 1 . . . . . 19 P HA . 50331 1
189 . 1 . 1 19 19 PRO HB2 H 1 1.275 0.000 . 1 . . . . . 19 P HB2 . 50331 1
190 . 1 . 1 19 19 PRO HB3 H 1 1.275 0.000 . 1 . . . . . 19 P HB3 . 50331 1
191 . 1 . 1 19 19 PRO HG2 H 1 1.579 0.000 . 1 . . . . . 19 P HG2 . 50331 1
192 . 1 . 1 19 19 PRO HG3 H 1 0.997 0.000 . 1 . . . . . 19 P HG3 . 50331 1
193 . 1 . 1 19 19 PRO HD2 H 1 1.876 0.000 . 1 . . . . . 19 P HD2 . 50331 1
194 . 1 . 1 19 19 PRO HD3 H 1 1.876 0.000 . 1 . . . . . 19 P HD3 . 50331 1
195 . 1 . 1 19 19 PRO CA C 13 64.402 0.220 . 1 . . . . . 19 P CA . 50331 1
196 . 1 . 1 19 19 PRO CB C 13 31.954 0.000 . 1 . . . . . 19 P CB . 50331 1
197 . 1 . 1 19 19 PRO CG C 13 27.458 0.000 . 1 . . . . . 19 P CG . 50331 1
198 . 1 . 1 19 19 PRO CD C 13 51.032 0.000 . 1 . . . . . 19 P CD . 50331 1
199 . 1 . 1 20 20 LYS H H 1 11.293 0.000 . 1 . . . . . 20 K HN . 50331 1
200 . 1 . 1 20 20 LYS HA H 1 4.188 0.005 . 1 . . . . . 20 K HA . 50331 1
201 . 1 . 1 20 20 LYS HB2 H 1 1.625 0.000 . 1 . . . . . 20 K HB2 . 50331 1
202 . 1 . 1 20 20 LYS HB3 H 1 1.473 0.000 . 1 . . . . . 20 K HB3 . 50331 1
203 . 1 . 1 20 20 LYS HG2 H 1 0.555 0.000 . 1 . . . . . 20 K HG2 . 50331 1
204 . 1 . 1 20 20 LYS HG3 H 1 -0.093 0.000 . 1 . . . . . 20 K HG3 . 50331 1
205 . 1 . 1 20 20 LYS HD2 H 1 0.859 0.000 . 1 . . . . . 20 K HD2 . 50331 1
206 . 1 . 1 20 20 LYS HD3 H 1 0.859 0.000 . 1 . . . . . 20 K HD3 . 50331 1
207 . 1 . 1 20 20 LYS HE2 H 1 2.359 0.000 . 1 . . . . . 20 K HE2 . 50331 1
208 . 1 . 1 20 20 LYS HE3 H 1 2.359 0.000 . 1 . . . . . 20 K HE3 . 50331 1
209 . 1 . 1 20 20 LYS CA C 13 58.574 0.014 . 1 . . . . . 20 K CA . 50331 1
210 . 1 . 1 20 20 LYS CB C 13 30.339 0.000 . 1 . . . . . 20 K CB . 50331 1
211 . 1 . 1 20 20 LYS CG C 13 23.573 0.000 . 1 . . . . . 20 K CG . 50331 1
212 . 1 . 1 20 20 LYS CD C 13 29.160 0.000 . 1 . . . . . 20 K CD . 50331 1
213 . 1 . 1 20 20 LYS CE C 13 42.126 0.000 . 1 . . . . . 20 K CE . 50331 1
214 . 1 . 1 20 20 LYS N N 15 124.057 0.000 . 1 . . . . . 20 K N . 50331 1
215 . 1 . 1 21 21 PHE H H 1 7.820 0.002 . 1 . . . . . 21 F HN . 50331 1
216 . 1 . 1 21 21 PHE HA H 1 4.554 0.004 . 1 . . . . . 21 F HA . 50331 1
217 . 1 . 1 21 21 PHE HB2 H 1 3.548 0.000 . 1 . . . . . 21 F HB2 . 50331 1
218 . 1 . 1 21 21 PHE HB3 H 1 2.867 0.000 . 1 . . . . . 21 F HB3 . 50331 1
219 . 1 . 1 21 21 PHE CA C 13 60.307 0.013 . 1 . . . . . 21 F CA . 50331 1
220 . 1 . 1 21 21 PHE CB C 13 39.856 0.000 . 1 . . . . . 21 F CB . 50331 1
221 . 1 . 1 21 21 PHE N N 15 117.520 0.000 . 1 . . . . . 21 F N . 50331 1
222 . 1 . 1 22 22 ILE H H 1 8.101 0.000 . 1 . . . . . 22 I HN . 50331 1
223 . 1 . 1 22 22 ILE HA H 1 3.855 0.005 . 1 . . . . . 22 I HA . 50331 1
224 . 1 . 1 22 22 ILE HB H 1 2.121 0.000 . 1 . . . . . 22 I HB . 50331 1
225 . 1 . 1 22 22 ILE HG12 H 1 0.766 0.000 . 1 . . . . . 22 I HG12 . 50331 1
226 . 1 . 1 22 22 ILE HG13 H 1 0.429 0.000 . 1 . . . . . 22 I HG13 . 50331 1
227 . 1 . 1 22 22 ILE HG21 H 1 -0.049 0.000 . 1 . . . . . 22 I HG21 . 50331 1
228 . 1 . 1 22 22 ILE HG22 H 1 -0.049 0.000 . 1 . . . . . 22 I HG22 . 50331 1
229 . 1 . 1 22 22 ILE HG23 H 1 -0.049 0.000 . 1 . . . . . 22 I HG23 . 50331 1
230 . 1 . 1 22 22 ILE HD11 H 1 0.866 0.000 . 1 . . . . . 22 I HD11 . 50331 1
231 . 1 . 1 22 22 ILE HD12 H 1 0.866 0.000 . 1 . . . . . 22 I HD12 . 50331 1
232 . 1 . 1 22 22 ILE HD13 H 1 0.866 0.000 . 1 . . . . . 22 I HD13 . 50331 1
233 . 1 . 1 22 22 ILE CA C 13 63.321 0.001 . 1 . . . . . 22 I CA . 50331 1
234 . 1 . 1 22 22 ILE CB C 13 29.029 0.000 . 1 . . . . . 22 I CB . 50331 1
235 . 1 . 1 22 22 ILE CG1 C 13 18.072 0.000 . 1 . . . . . 22 I CG1 . 50331 1
236 . 1 . 1 22 22 ILE CD1 C 13 14.230 0.000 . 1 . . . . . 22 I CD1 . 50331 1
237 . 1 . 1 22 22 ILE N N 15 119.608 0.000 . 1 . . . . . 22 I N . 50331 1
238 . 1 . 1 23 23 LYS H H 1 9.190 0.002 . 1 . . . . . 23 K HN . 50331 1
239 . 1 . 1 23 23 LYS HA H 1 4.554 0.026 . 1 . . . . . 23 K HA . 50331 1
240 . 1 . 1 23 23 LYS HB2 H 1 1.790 0.000 . 1 . . . . . 23 K HB2 . 50331 1
241 . 1 . 1 23 23 LYS HB3 H 1 1.466 0.000 . 1 . . . . . 23 K HB3 . 50331 1
242 . 1 . 1 23 23 LYS HG2 H 1 1.209 0.000 . 1 . . . . . 23 K HG2 . 50331 1
243 . 1 . 1 23 23 LYS HG3 H 1 1.209 0.000 . 1 . . . . . 23 K HG3 . 50331 1
244 . 1 . 1 23 23 LYS HD2 H 1 1.645 0.000 . 1 . . . . . 23 K HD2 . 50331 1
245 . 1 . 1 23 23 LYS HD3 H 1 1.645 0.000 . 1 . . . . . 23 K HD3 . 50331 1
246 . 1 . 1 23 23 LYS HE2 H 1 3.060 0.000 . 1 . . . . . 23 K HE2 . 50331 1
247 . 1 . 1 23 23 LYS HE3 H 1 2.960 0.000 . 1 . . . . . 23 K HE3 . 50331 1
248 . 1 . 1 23 23 LYS CA C 13 55.741 0.002 . 1 . . . . . 23 K CA . 50331 1
249 . 1 . 1 23 23 LYS CB C 13 33.919 0.000 . 1 . . . . . 23 K CB . 50331 1
250 . 1 . 1 23 23 LYS CG C 13 24.489 0.000 . 1 . . . . . 23 K CG . 50331 1
251 . 1 . 1 23 23 LYS CD C 13 28.855 0.000 . 1 . . . . . 23 K CD . 50331 1
252 . 1 . 1 23 23 LYS CE C 13 22.662 0.464 . 1 . . . . . 23 K CE . 50331 1
253 . 1 . 1 23 23 LYS N N 15 127.056 0.017 . 1 . . . . . 23 K N . 50331 1
254 . 1 . 1 24 24 GLU H H 1 7.701 0.006 . 1 . . . . . 24 E HN . 50331 1
255 . 1 . 1 24 24 GLU HA H 1 5.484 0.026 . 1 . . . . . 24 E HA . 50331 1
256 . 1 . 1 24 24 GLU HB2 H 1 2.110 0.000 . 1 . . . . . 24 E HB2 . 50331 1
257 . 1 . 1 24 24 GLU HB3 H 1 1.980 0.000 . 1 . . . . . 24 E HB3 . 50331 1
258 . 1 . 1 24 24 GLU HG2 H 1 2.316 0.000 . 1 . . . . . 24 E HG2 . 50331 1
259 . 1 . 1 24 24 GLU HG3 H 1 2.316 0.000 . 1 . . . . . 24 E HG3 . 50331 1
260 . 1 . 1 24 24 GLU CA C 13 54.961 0.000 . 1 . . . . . 24 E CA . 50331 1
261 . 1 . 1 24 24 GLU CB C 13 36.451 0.000 . 1 . . . . . 24 E CB . 50331 1
262 . 1 . 1 24 24 GLU CG C 13 33.963 0.000 . 1 . . . . . 24 E CG . 50331 1
263 . 1 . 1 24 24 GLU N N 15 115.936 0.000 . 1 . . . . . 24 E N . 50331 1
264 . 1 . 1 25 25 LEU H H 1 8.397 0.002 . 1 . . . . . 25 L HN . 50331 1
265 . 1 . 1 25 25 LEU HA H 1 4.748 0.000 . 1 . . . . . 25 L HA . 50331 1
266 . 1 . 1 25 25 LEU HB2 H 1 1.880 0.031 . 1 . . . . . 25 L HB2 . 50331 1
267 . 1 . 1 25 25 LEU HB3 H 1 1.300 0.031 . 1 . . . . . 25 L HB3 . 50331 1
268 . 1 . 1 25 25 LEU HG H 1 1.481 0.000 . 1 . . . . . 25 L HG . 50331 1
269 . 1 . 1 25 25 LEU HD11 H 1 0.905 0.000 . 1 . . . . . 25 L HD11 . 50331 1
270 . 1 . 1 25 25 LEU HD12 H 1 0.905 0.000 . 1 . . . . . 25 L HD12 . 50331 1
271 . 1 . 1 25 25 LEU HD13 H 1 0.905 0.000 . 1 . . . . . 25 L HD13 . 50331 1
272 . 1 . 1 25 25 LEU HD21 H 1 0.381 0.000 . 1 . . . . . 25 L HD21 . 50331 1
273 . 1 . 1 25 25 LEU HD22 H 1 0.381 0.000 . 1 . . . . . 25 L HD22 . 50331 1
274 . 1 . 1 25 25 LEU HD23 H 1 0.381 0.000 . 1 . . . . . 25 L HD23 . 50331 1
275 . 1 . 1 25 25 LEU CA C 13 54.917 0.000 . 1 . . . . . 25 L CA . 50331 1
276 . 1 . 1 25 25 LEU CB C 13 45.809 0.182 . 1 . . . . . 25 L CB . 50331 1
277 . 1 . 1 25 25 LEU CD1 C 13 27.371 0.000 . 1 . . . . . 25 L CD1 . 50331 1
278 . 1 . 1 25 25 LEU CD2 C 13 26.410 0.000 . 1 . . . . . 25 L CD2 . 50331 1
279 . 1 . 1 25 25 LEU N N 15 124.167 0.000 . 1 . . . . . 25 L N . 50331 1
280 . 1 . 1 26 26 ARG H H 1 8.896 0.003 . 1 . . . . . 26 R HN . 50331 1
281 . 1 . 1 26 26 ARG HA H 1 4.632 0.015 . 1 . . . . . 26 R HA . 50331 1
282 . 1 . 1 26 26 ARG HB2 H 1 1.671 0.000 . 1 . . . . . 26 R HB2 . 50331 1
283 . 1 . 1 26 26 ARG HB3 H 1 1.566 0.000 . 1 . . . . . 26 R HB3 . 50331 1
284 . 1 . 1 26 26 ARG HG2 H 1 2.008 0.000 . 1 . . . . . 26 R HG2 . 50331 1
285 . 1 . 1 26 26 ARG HG3 H 1 2.008 0.000 . 1 . . . . . 26 R HG3 . 50331 1
286 . 1 . 1 26 26 ARG HD2 H 1 3.052 0.000 . 1 . . . . . 26 R HD2 . 50331 1
287 . 1 . 1 26 26 ARG HD3 H 1 3.052 0.000 . 1 . . . . . 26 R HD3 . 50331 1
288 . 1 . 1 26 26 ARG HE H 1 7.282 0.015 . 1 . . . . . 26 R HE . 50331 1
289 . 1 . 1 26 26 ARG CA C 13 54.421 0.046 . 1 . . . . . 26 R CA . 50331 1
290 . 1 . 1 26 26 ARG CB C 13 33.351 0.000 . 1 . . . . . 26 R CB . 50331 1
291 . 1 . 1 26 26 ARG CG C 13 27.240 0.000 . 1 . . . . . 26 R CG . 50331 1
292 . 1 . 1 26 26 ARG CD C 13 44.047 0.000 . 1 . . . . . 26 R CD . 50331 1
293 . 1 . 1 26 26 ARG N N 15 125.152 0.000 . 1 . . . . . 26 R N . 50331 1
294 . 1 . 1 27 27 VAL H H 1 8.449 0.003 . 1 . . . . . 27 V HN . 50331 1
295 . 1 . 1 27 27 VAL HA H 1 4.587 0.007 . 1 . . . . . 27 V HA . 50331 1
296 . 1 . 1 27 27 VAL HB H 1 1.850 0.000 . 1 . . . . . 27 V HB . 50331 1
297 . 1 . 1 27 27 VAL HG11 H 1 0.773 0.000 . 1 . . . . . 27 V HG11 . 50331 1
298 . 1 . 1 27 27 VAL HG12 H 1 0.773 0.000 . 1 . . . . . 27 V HG12 . 50331 1
299 . 1 . 1 27 27 VAL HG13 H 1 0.773 0.000 . 1 . . . . . 27 V HG13 . 50331 1
300 . 1 . 1 27 27 VAL HG21 H 1 0.667 0.000 . 1 . . . . . 27 V HG21 . 50331 1
301 . 1 . 1 27 27 VAL HG22 H 1 0.667 0.000 . 1 . . . . . 27 V HG22 . 50331 1
302 . 1 . 1 27 27 VAL HG23 H 1 0.667 0.000 . 1 . . . . . 27 V HG23 . 50331 1
303 . 1 . 1 27 27 VAL CA C 13 61.333 0.066 . 1 . . . . . 27 V CA . 50331 1
304 . 1 . 1 27 27 VAL CB C 13 34.093 0.000 . 1 . . . . . 27 V CB . 50331 1
305 . 1 . 1 27 27 VAL CG1 C 13 22.088 0.000 . 1 . . . . . 27 V CG1 . 50331 1
306 . 1 . 1 27 27 VAL CG2 C 13 21.041 0.000 . 1 . . . . . 27 V CG2 . 50331 1
307 . 1 . 1 27 27 VAL N N 15 122.756 0.000 . 1 . . . . . 27 V N . 50331 1
308 . 1 . 1 28 28 ILE H H 1 9.591 0.002 . 1 . . . . . 28 I HN . 50331 1
309 . 1 . 1 28 28 ILE HA H 1 4.297 0.005 . 1 . . . . . 28 I HA . 50331 1
310 . 1 . 1 28 28 ILE HB H 1 1.975 0.000 . 1 . . . . . 28 I HB . 50331 1
311 . 1 . 1 28 28 ILE HG12 H 1 1.308 0.000 . 1 . . . . . 28 I HG12 . 50331 1
312 . 1 . 1 28 28 ILE HG13 H 1 1.308 0.000 . 1 . . . . . 28 I HG13 . 50331 1
313 . 1 . 1 28 28 ILE HG21 H 1 0.945 0.000 . 1 . . . . . 28 I HG21 . 50331 1
314 . 1 . 1 28 28 ILE HG22 H 1 0.945 0.000 . 1 . . . . . 28 I HG22 . 50331 1
315 . 1 . 1 28 28 ILE HG23 H 1 0.945 0.000 . 1 . . . . . 28 I HG23 . 50331 1
316 . 1 . 1 28 28 ILE HD11 H 1 0.753 0.000 . 1 . . . . . 28 I HD11 . 50331 1
317 . 1 . 1 28 28 ILE HD12 H 1 0.753 0.000 . 1 . . . . . 28 I HD12 . 50331 1
318 . 1 . 1 28 28 ILE HD13 H 1 0.753 0.000 . 1 . . . . . 28 I HD13 . 50331 1
319 . 1 . 1 28 28 ILE CA C 13 60.240 0.001 . 1 . . . . . 28 I CA . 50331 1
320 . 1 . 1 28 28 ILE CB C 13 37.673 0.000 . 1 . . . . . 28 I CB . 50331 1
321 . 1 . 1 28 28 ILE CG1 C 13 27.371 0.000 . 1 . . . . . 28 I CG1 . 50331 1
322 . 1 . 1 28 28 ILE CG2 C 13 19.032 0.000 . 1 . . . . . 28 I CG2 . 50331 1
323 . 1 . 1 28 28 ILE CD1 C 13 14.274 0.000 . 1 . . . . . 28 I CD1 . 50331 1
324 . 1 . 1 28 28 ILE N N 15 129.955 0.000 . 1 . . . . . 28 I N . 50331 1
325 . 1 . 1 29 29 GLU H H 1 8.895 0.002 . 1 . . . . . 29 E HN . 50331 1
326 . 1 . 1 29 29 GLU HA H 1 4.278 0.002 . 1 . . . . . 29 E HA . 50331 1
327 . 1 . 1 29 29 GLU HB2 H 1 2.339 0.000 . 1 . . . . . 29 E HB2 . 50331 1
328 . 1 . 1 29 29 GLU HB3 H 1 1.929 0.000 . 1 . . . . . 29 E HB3 . 50331 1
329 . 1 . 1 29 29 GLU HG2 H 1 2.880 0.000 . 1 . . . . . 29 E HG2 . 50331 1
330 . 1 . 1 29 29 GLU HG3 H 1 2.880 0.000 . 1 . . . . . 29 E HG3 . 50331 1
331 . 1 . 1 29 29 GLU CA C 13 57.531 0.019 . 1 . . . . . 29 E CA . 50331 1
332 . 1 . 1 29 29 GLU CB C 13 30.688 0.000 . 1 . . . . . 29 E CB . 50331 1
333 . 1 . 1 29 29 GLU CG C 13 36.407 0.000 . 1 . . . . . 29 E CG . 50331 1
334 . 1 . 1 29 29 GLU N N 15 129.413 0.000 . 1 . . . . . 29 E N . 50331 1
335 . 1 . 1 30 30 SER H H 1 8.101 0.003 . 1 . . . . . 30 S HN . 50331 1
336 . 1 . 1 30 30 SER HA H 1 4.137 0.000 . 1 . . . . . 30 S HA . 50331 1
337 . 1 . 1 30 30 SER HB2 H 1 3.812 0.000 . 1 . . . . . 30 S HB2 . 50331 1
338 . 1 . 1 30 30 SER HB3 H 1 3.482 0.000 . 1 . . . . . 30 S HB3 . 50331 1
339 . 1 . 1 30 30 SER CA C 13 58.112 0.030 . 1 . . . . . 30 S CA . 50331 1
340 . 1 . 1 30 30 SER CB C 13 64.521 0.000 . 1 . . . . . 30 S CB . 50331 1
341 . 1 . 1 30 30 SER N N 15 117.791 0.000 . 1 . . . . . 30 S N . 50331 1
342 . 1 . 1 31 31 GLY H H 1 8.002 0.003 . 1 . . . . . 31 G HN . 50331 1
343 . 1 . 1 31 31 GLY HA2 H 1 4.324 0.003 . 1 . . . . . 31 G HA2 . 50331 1
344 . 1 . 1 31 31 GLY HA3 H 1 3.462 0.000 . 1 . . . . . 31 G HA3 . 50331 1
345 . 1 . 1 31 31 GLY CA C 13 45.700 0.000 . 1 . . . . . 31 G CA . 50331 1
346 . 1 . 1 31 31 GLY N N 15 108.452 0.000 . 1 . . . . . 31 G N . 50331 1
347 . 1 . 1 32 32 PRO HA H 1 4.212 0.019 . 1 . . . . . 32 P HA . 50331 1
348 . 1 . 1 32 32 PRO HB2 H 1 1.592 0.000 . 1 . . . . . 32 P HB2 . 50331 1
349 . 1 . 1 32 32 PRO HB3 H 1 1.592 0.000 . 1 . . . . . 32 P HB3 . 50331 1
350 . 1 . 1 32 32 PRO HG2 H 1 1.889 0.000 . 1 . . . . . 32 P HG2 . 50331 1
351 . 1 . 1 32 32 PRO HG3 H 1 1.889 0.000 . 1 . . . . . 32 P HG3 . 50331 1
352 . 1 . 1 32 32 PRO HD2 H 1 3.812 0.000 . 1 . . . . . 32 P HD2 . 50331 1
353 . 1 . 1 32 32 PRO HD3 H 1 3.812 0.000 . 1 . . . . . 32 P HD3 . 50331 1
354 . 1 . 1 32 32 PRO CA C 13 64.315 0.091 . 1 . . . . . 32 P CA . 50331 1
355 . 1 . 1 32 32 PRO CB C 13 32.260 0.000 . 1 . . . . . 32 P CB . 50331 1
356 . 1 . 1 32 32 PRO CG C 13 27.589 0.000 . 1 . . . . . 32 P CG . 50331 1
357 . 1 . 1 32 32 PRO CD C 13 49.766 0.000 . 1 . . . . . 32 P CD . 50331 1
358 . 1 . 1 33 33 HIS H H 1 8.204 0.002 . 1 . . . . . 33 H HN . 50331 1
359 . 1 . 1 33 33 HIS HA H 1 4.269 0.005 . 1 . . . . . 33 H HA . 50331 1
360 . 1 . 1 33 33 HIS HB2 H 1 2.894 0.000 . 1 . . . . . 33 H HB2 . 50331 1
361 . 1 . 1 33 33 HIS HB3 H 1 2.894 0.000 . 1 . . . . . 33 H HB3 . 50331 1
362 . 1 . 1 33 33 HIS HD2 H 1 7.154 0.000 . 1 . . . . . 33 H HD2 . 50331 1
363 . 1 . 1 33 33 HIS HE2 H 1 8.020 0.000 . 1 . . . . . 33 H HE2 . 50331 1
364 . 1 . 1 33 33 HIS CA C 13 57.188 0.032 . 1 . . . . . 33 H CA . 50331 1
365 . 1 . 1 33 33 HIS CB C 13 30.732 0.000 . 1 . . . . . 33 H CB . 50331 1
366 . 1 . 1 33 33 HIS N N 15 112.272 0.000 . 1 . . . . . 33 H N . 50331 1
367 . 1 . 1 34 34 CYS H H 1 6.473 0.000 . 1 . . . . . 34 C HN . 50331 1
368 . 1 . 1 34 34 CYS HA H 1 4.429 0.006 . 1 . . . . . 34 C HA . 50331 1
369 . 1 . 1 34 34 CYS HB2 H 1 2.887 0.000 . 1 . . . . . 34 C HB2 . 50331 1
370 . 1 . 1 34 34 CYS HB3 H 1 2.616 0.000 . 1 . . . . . 34 C HB3 . 50331 1
371 . 1 . 1 34 34 CYS CA C 13 57.725 0.008 . 1 . . . . . 34 C CA . 50331 1
372 . 1 . 1 34 34 CYS CB C 13 41.995 0.000 . 1 . . . . . 34 C CB . 50331 1
373 . 1 . 1 34 34 CYS N N 15 116.319 0.000 . 1 . . . . . 34 C N . 50331 1
374 . 1 . 1 35 35 ALA H H 1 8.767 0.000 . 1 . . . . . 35 A HN . 50331 1
375 . 1 . 1 35 35 ALA HA H 1 4.123 0.006 . 1 . . . . . 35 A HA . 50331 1
376 . 1 . 1 35 35 ALA HB1 H 1 1.288 0.000 . 1 . . . . . 35 A HB1 . 50331 1
377 . 1 . 1 35 35 ALA HB2 H 1 1.288 0.000 . 1 . . . . . 35 A HB2 . 50331 1
378 . 1 . 1 35 35 ALA HB3 H 1 1.288 0.000 . 1 . . . . . 35 A HB3 . 50331 1
379 . 1 . 1 35 35 ALA CA C 13 54.727 0.010 . 1 . . . . . 35 A CA . 50331 1
380 . 1 . 1 35 35 ALA CB C 13 19.120 0.000 . 1 . . . . . 35 A CB . 50331 1
381 . 1 . 1 35 35 ALA N N 15 130.545 0.000 . 1 . . . . . 35 A N . 50331 1
382 . 1 . 1 36 36 ASN H H 1 7.344 0.000 . 1 . . . . . 36 N HN . 50331 1
383 . 1 . 1 36 36 ASN HA H 1 4.944 0.003 . 1 . . . . . 36 N HA . 50331 1
384 . 1 . 1 36 36 ASN HB2 H 1 2.656 0.000 . 1 . . . . . 36 N HB2 . 50331 1
385 . 1 . 1 36 36 ASN HB3 H 1 2.464 0.000 . 1 . . . . . 36 N HB3 . 50331 1
386 . 1 . 1 36 36 ASN CA C 13 52.136 0.007 . 1 . . . . . 36 N CA . 50331 1
387 . 1 . 1 36 36 ASN CB C 13 41.035 0.000 . 1 . . . . . 36 N CB . 50331 1
388 . 1 . 1 36 36 ASN N N 15 114.185 0.000 . 1 . . . . . 36 N N . 50331 1
389 . 1 . 1 37 37 THR H H 1 8.638 0.000 . 1 . . . . . 37 T HN . 50331 1
390 . 1 . 1 37 37 THR HA H 1 4.234 0.008 . 1 . . . . . 37 T HA . 50331 1
391 . 1 . 1 37 37 THR HB H 1 3.799 0.000 . 1 . . . . . 37 T HB . 50331 1
392 . 1 . 1 37 37 THR HG21 H 1 0.991 0.000 . 1 . . . . . 37 T HG21 . 50331 1
393 . 1 . 1 37 37 THR HG22 H 1 0.991 0.000 . 1 . . . . . 37 T HG22 . 50331 1
394 . 1 . 1 37 37 THR HG23 H 1 0.991 0.000 . 1 . . . . . 37 T HG23 . 50331 1
395 . 1 . 1 37 37 THR CA C 13 63.754 0.011 . 1 . . . . . 37 T CA . 50331 1
396 . 1 . 1 37 37 THR CB C 13 69.105 0.000 . 1 . . . . . 37 T CB . 50331 1
397 . 1 . 1 37 37 THR CG2 C 13 22.307 0.000 . 1 . . . . . 37 T CG2 . 50331 1
398 . 1 . 1 37 37 THR N N 15 121.552 0.000 . 1 . . . . . 37 T N . 50331 1
399 . 1 . 1 38 38 GLU H H 1 8.446 0.004 . 1 . . . . . 38 E HN . 50331 1
400 . 1 . 1 38 38 GLU HA H 1 4.921 0.005 . 1 . . . . . 38 E HA . 50331 1
401 . 1 . 1 38 38 GLU HB2 H 1 1.711 0.000 . 1 . . . . . 38 E HB2 . 50331 1
402 . 1 . 1 38 38 GLU HB3 H 1 1.711 0.000 . 1 . . . . . 38 E HB3 . 50331 1
403 . 1 . 1 38 38 GLU HG2 H 1 1.975 0.000 . 1 . . . . . 38 E HG2 . 50331 1
404 . 1 . 1 38 38 GLU HG3 H 1 1.975 0.000 . 1 . . . . . 38 E HG3 . 50331 1
405 . 1 . 1 38 38 GLU CA C 13 55.905 0.009 . 1 . . . . . 38 E CA . 50331 1
406 . 1 . 1 38 38 GLU CB C 13 32.129 0.000 . 1 . . . . . 38 E CB . 50331 1
407 . 1 . 1 38 38 GLU CG C 13 39.201 0.000 . 1 . . . . . 38 E CG . 50331 1
408 . 1 . 1 38 38 GLU N N 15 125.818 0.000 . 1 . . . . . 38 E N . 50331 1
409 . 1 . 1 39 39 ILE H H 1 9.323 0.000 . 1 . . . . . 39 I HN . 50331 1
410 . 1 . 1 39 39 ILE HA H 1 4.640 0.009 . 1 . . . . . 39 I HA . 50331 1
411 . 1 . 1 39 39 ILE HB H 1 1.731 0.000 . 1 . . . . . 39 I HB . 50331 1
412 . 1 . 1 39 39 ILE HG12 H 1 1.255 0.000 . 1 . . . . . 39 I HG12 . 50331 1
413 . 1 . 1 39 39 ILE HG13 H 1 1.024 0.000 . 1 . . . . . 39 I HG13 . 50331 1
414 . 1 . 1 39 39 ILE HG21 H 1 0.548 0.000 . 1 . . . . . 39 I HG21 . 50331 1
415 . 1 . 1 39 39 ILE HG22 H 1 0.548 0.000 . 1 . . . . . 39 I HG22 . 50331 1
416 . 1 . 1 39 39 ILE HG23 H 1 0.548 0.000 . 1 . . . . . 39 I HG23 . 50331 1
417 . 1 . 1 39 39 ILE HD11 H 1 0.449 0.000 . 1 . . . . . 39 I HD11 . 50331 1
418 . 1 . 1 39 39 ILE HD12 H 1 0.449 0.000 . 1 . . . . . 39 I HD12 . 50331 1
419 . 1 . 1 39 39 ILE HD13 H 1 0.449 0.000 . 1 . . . . . 39 I HD13 . 50331 1
420 . 1 . 1 39 39 ILE CA C 13 59.997 0.007 . 1 . . . . . 39 I CA . 50331 1
421 . 1 . 1 39 39 ILE CB C 13 38.503 0.000 . 1 . . . . . 39 I CB . 50331 1
422 . 1 . 1 39 39 ILE CG1 C 13 27.632 0.000 . 1 . . . . . 39 I CG1 . 50331 1
423 . 1 . 1 39 39 ILE CG2 C 13 17.243 0.000 . 1 . . . . . 39 I CG2 . 50331 1
424 . 1 . 1 39 39 ILE CD1 C 13 14.449 0.000 . 1 . . . . . 39 I CD1 . 50331 1
425 . 1 . 1 39 39 ILE N N 15 124.826 0.000 . 1 . . . . . 39 I N . 50331 1
426 . 1 . 1 40 40 ILE H H 1 8.672 0.002 . 1 . . . . . 40 I HN . 50331 1
427 . 1 . 1 40 40 ILE HA H 1 4.753 0.008 . 1 . . . . . 40 I HA . 50331 1
428 . 1 . 1 40 40 ILE HB H 1 1.460 0.000 . 1 . . . . . 40 I HB . 50331 1
429 . 1 . 1 40 40 ILE HG12 H 1 1.348 0.000 . 1 . . . . . 40 I HG12 . 50331 1
430 . 1 . 1 40 40 ILE HG13 H 1 1.011 0.000 . 1 . . . . . 40 I HG13 . 50331 1
431 . 1 . 1 40 40 ILE HG21 H 1 0.687 0.000 . 1 . . . . . 40 I HG21 . 50331 1
432 . 1 . 1 40 40 ILE HG22 H 1 0.687 0.000 . 1 . . . . . 40 I HG22 . 50331 1
433 . 1 . 1 40 40 ILE HG23 H 1 0.687 0.000 . 1 . . . . . 40 I HG23 . 50331 1
434 . 1 . 1 40 40 ILE HD11 H 1 0.627 0.000 . 1 . . . . . 40 I HD11 . 50331 1
435 . 1 . 1 40 40 ILE HD12 H 1 0.627 0.000 . 1 . . . . . 40 I HD12 . 50331 1
436 . 1 . 1 40 40 ILE HD13 H 1 0.627 0.000 . 1 . . . . . 40 I HD13 . 50331 1
437 . 1 . 1 40 40 ILE CA C 13 60.691 0.022 . 1 . . . . . 40 I CA . 50331 1
438 . 1 . 1 40 40 ILE CB C 13 40.249 0.000 . 1 . . . . . 40 I CB . 50331 1
439 . 1 . 1 40 40 ILE CG1 C 13 27.894 0.000 . 1 . . . . . 40 I CG1 . 50331 1
440 . 1 . 1 40 40 ILE CG2 C 13 18.378 0.000 . 1 . . . . . 40 I CG2 . 50331 1
441 . 1 . 1 40 40 ILE CD1 C 13 14.623 0.000 . 1 . . . . . 40 I CD1 . 50331 1
442 . 1 . 1 40 40 ILE N N 15 126.545 0.000 . 1 . . . . . 40 I N . 50331 1
443 . 1 . 1 41 41 VAL H H 1 9.211 0.000 . 1 . . . . . 41 V HN . 50331 1
444 . 1 . 1 41 41 VAL HA H 1 5.200 0.000 . 1 . . . . . 41 V HA . 50331 1
445 . 1 . 1 41 41 VAL HB H 1 2.101 0.000 . 1 . . . . . 41 V HB . 50331 1
446 . 1 . 1 41 41 VAL HG11 H 1 0.905 0.000 . 1 . . . . . 41 V HG11 . 50331 1
447 . 1 . 1 41 41 VAL HG12 H 1 0.905 0.000 . 1 . . . . . 41 V HG12 . 50331 1
448 . 1 . 1 41 41 VAL HG13 H 1 0.905 0.000 . 1 . . . . . 41 V HG13 . 50331 1
449 . 1 . 1 41 41 VAL HG21 H 1 0.793 0.000 . 1 . . . . . 41 V HG21 . 50331 1
450 . 1 . 1 41 41 VAL HG22 H 1 0.793 0.000 . 1 . . . . . 41 V HG22 . 50331 1
451 . 1 . 1 41 41 VAL HG23 H 1 0.793 0.000 . 1 . . . . . 41 V HG23 . 50331 1
452 . 1 . 1 41 41 VAL CA C 13 57.801 0.042 . 1 . . . . . 41 V CA . 50331 1
453 . 1 . 1 41 41 VAL CB C 13 35.316 0.000 . 1 . . . . . 41 V CB . 50331 1
454 . 1 . 1 41 41 VAL CG1 C 13 23.223 0.000 . 1 . . . . . 41 V CG1 . 50331 1
455 . 1 . 1 41 41 VAL CG2 C 13 20.386 0.000 . 1 . . . . . 41 V CG2 . 50331 1
456 . 1 . 1 41 41 VAL N N 15 121.310 0.000 . 1 . . . . . 41 V N . 50331 1
457 . 1 . 1 42 42 LYS H H 1 8.440 0.003 . 1 . . . . . 42 K HN . 50331 1
458 . 1 . 1 42 42 LYS HA H 1 5.059 0.003 . 1 . . . . . 42 K HA . 50331 1
459 . 1 . 1 42 42 LYS HB2 H 1 1.724 0.000 . 1 . . . . . 42 K HB2 . 50331 1
460 . 1 . 1 42 42 LYS HB3 H 1 1.605 0.000 . 1 . . . . . 42 K HB3 . 50331 1
461 . 1 . 1 42 42 LYS HG2 H 1 1.229 0.000 . 1 . . . . . 42 K HG2 . 50331 1
462 . 1 . 1 42 42 LYS HG3 H 1 1.229 0.000 . 1 . . . . . 42 K HG3 . 50331 1
463 . 1 . 1 42 42 LYS HD2 H 1 1.420 0.000 . 1 . . . . . 42 K HD2 . 50331 1
464 . 1 . 1 42 42 LYS HD3 H 1 1.420 0.000 . 1 . . . . . 42 K HD3 . 50331 1
465 . 1 . 1 42 42 LYS HE2 H 1 2.841 0.000 . 1 . . . . . 42 K HE2 . 50331 1
466 . 1 . 1 42 42 LYS HE3 H 1 2.841 0.000 . 1 . . . . . 42 K HE3 . 50331 1
467 . 1 . 1 42 42 LYS CA C 13 55.002 0.357 . 1 . . . . . 42 K CA . 50331 1
468 . 1 . 1 42 42 LYS CB C 13 34.661 0.000 . 1 . . . . . 42 K CB . 50331 1
469 . 1 . 1 42 42 LYS CG C 13 24.926 0.000 . 1 . . . . . 42 K CG . 50331 1
470 . 1 . 1 42 42 LYS CD C 13 29.684 0.000 . 1 . . . . . 42 K CD . 50331 1
471 . 1 . 1 42 42 LYS CE C 13 42.126 0.000 . 1 . . . . . 42 K CE . 50331 1
472 . 1 . 1 42 42 LYS N N 15 122.527 0.000 . 1 . . . . . 42 K N . 50331 1
473 . 1 . 1 43 43 LEU H H 1 9.145 0.002 . 1 . . . . . 43 L HN . 50331 1
474 . 1 . 1 43 43 LEU HA H 1 5.300 0.002 . 1 . . . . . 43 L HA . 50331 1
475 . 1 . 1 43 43 LEU HB2 H 1 2.121 0.000 . 1 . . . . . 43 L HB2 . 50331 1
476 . 1 . 1 43 43 LEU HB3 H 1 1.638 0.000 . 1 . . . . . 43 L HB3 . 50331 1
477 . 1 . 1 43 43 LEU HG H 1 1.447 0.000 . 1 . . . . . 43 L HG . 50331 1
478 . 1 . 1 43 43 LEU HD11 H 1 0.568 0.000 . 1 . . . . . 43 L HD11 . 50331 1
479 . 1 . 1 43 43 LEU HD12 H 1 0.568 0.000 . 1 . . . . . 43 L HD12 . 50331 1
480 . 1 . 1 43 43 LEU HD13 H 1 0.568 0.000 . 1 . . . . . 43 L HD13 . 50331 1
481 . 1 . 1 43 43 LEU HD21 H 1 0.482 0.000 . 1 . . . . . 43 L HD21 . 50331 1
482 . 1 . 1 43 43 LEU HD22 H 1 0.482 0.000 . 1 . . . . . 43 L HD22 . 50331 1
483 . 1 . 1 43 43 LEU HD23 H 1 0.482 0.000 . 1 . . . . . 43 L HD23 . 50331 1
484 . 1 . 1 43 43 LEU CA C 13 53.230 0.024 . 1 . . . . . 43 L CA . 50331 1
485 . 1 . 1 43 43 LEU CB C 13 43.348 0.000 . 1 . . . . . 43 L CB . 50331 1
486 . 1 . 1 43 43 LEU CG C 13 27.371 0.000 . 1 . . . . . 43 L CG . 50331 1
487 . 1 . 1 43 43 LEU CD1 C 13 25.843 0.000 . 1 . . . . . 43 L CD1 . 50331 1
488 . 1 . 1 43 43 LEU CD2 C 13 23.529 0.000 . 1 . . . . . 43 L CD2 . 50331 1
489 . 1 . 1 43 43 LEU N N 15 125.023 0.000 . 1 . . . . . 43 L N . 50331 1
490 . 1 . 1 44 44 SER H H 1 8.950 0.002 . 1 . . . . . 44 S HN . 50331 1
491 . 1 . 1 44 44 SER HA H 1 4.000 0.012 . 1 . . . . . 44 S HA . 50331 1
492 . 1 . 1 44 44 SER HB2 H 1 4.228 0.000 . 1 . . . . . 44 S HB2 . 50331 1
493 . 1 . 1 44 44 SER HB3 H 1 3.898 0.000 . 1 . . . . . 44 S HB3 . 50331 1
494 . 1 . 1 44 44 SER CA C 13 61.997 0.005 . 1 . . . . . 44 S CA . 50331 1
495 . 1 . 1 44 44 SER CB C 13 63.037 0.000 . 1 . . . . . 44 S CB . 50331 1
496 . 1 . 1 44 44 SER N N 15 116.691 0.000 . 1 . . . . . 44 S N . 50331 1
497 . 1 . 1 45 45 ASP H H 1 7.485 1.400 . 1 . . . . . 45 D HN . 50331 1
498 . 1 . 1 45 45 ASP HA H 1 4.500 0.000 . 1 . . . . . 45 D HA . 50331 1
499 . 1 . 1 45 45 ASP HB2 H 1 2.999 0.000 . 1 . . . . . 45 D HB2 . 50331 1
500 . 1 . 1 45 45 ASP HB3 H 1 2.431 0.000 . 1 . . . . . 45 D HB3 . 50331 1
501 . 1 . 1 45 45 ASP CA C 13 54.335 0.009 . 1 . . . . . 45 D CA . 50331 1
502 . 1 . 1 45 45 ASP CB C 13 40.467 0.000 . 1 . . . . . 45 D CB . 50331 1
503 . 1 . 1 45 45 ASP N N 15 118.156 0.000 . 1 . . . . . 45 D N . 50331 1
504 . 1 . 1 46 46 GLY H H 1 8.002 0.003 . 1 . . . . . 46 G HN . 50331 1
505 . 1 . 1 46 46 GLY HA2 H 1 4.326 0.004 . 1 . . . . . 46 G HA1 . 50331 1
506 . 1 . 1 46 46 GLY HA3 H 1 3.455 0.000 . 1 . . . . . 46 G HA2 . 50331 1
507 . 1 . 1 46 46 GLY CA C 13 45.194 0.008 . 1 . . . . . 46 G CA . 50331 1
508 . 1 . 1 46 46 GLY N N 15 108.140 0.000 . 1 . . . . . 46 G N . 50331 1
509 . 1 . 1 47 47 ARG H H 1 7.836 0.000 . 1 . . . . . 47 R HN . 50331 1
510 . 1 . 1 47 47 ARG HA H 1 4.117 0.048 . 1 . . . . . 47 R HA . 50331 1
511 . 1 . 1 47 47 ARG HB2 H 1 1.916 0.000 . 1 . . . . . 47 R HB2 . 50331 1
512 . 1 . 1 47 47 ARG HB3 H 1 1.480 0.000 . 1 . . . . . 47 R HB3 . 50331 1
513 . 1 . 1 47 47 ARG HG2 H 1 1.685 0.000 . 1 . . . . . 47 R HG2 . 50331 1
514 . 1 . 1 47 47 ARG HG3 H 1 1.685 0.000 . 1 . . . . . 47 R HG3 . 50331 1
515 . 1 . 1 47 47 ARG HD2 H 1 3.118 0.000 . 1 . . . . . 47 R HD2 . 50331 1
516 . 1 . 1 47 47 ARG HD3 H 1 3.065 0.000 . 1 . . . . . 47 R HD3 . 50331 1
517 . 1 . 1 47 47 ARG HE H 1 8.128 0.015 . 1 . . . . . 47 R HE . 50331 1
518 . 1 . 1 47 47 ARG CA C 13 56.805 0.013 . 1 . . . . . 47 R CA . 50331 1
519 . 1 . 1 47 47 ARG CB C 13 31.954 0.000 . 1 . . . . . 47 R CB . 50331 1
520 . 1 . 1 47 47 ARG CG C 13 27.720 0.000 . 1 . . . . . 47 R CG . 50331 1
521 . 1 . 1 47 47 ARG CD C 13 44.178 0.000 . 1 . . . . . 47 R CD . 50331 1
522 . 1 . 1 47 47 ARG N N 15 120.990 0.000 . 1 . . . . . 47 R N . 50331 1
523 . 1 . 1 48 48 GLU H H 1 8.327 0.005 . 1 . . . . . 48 E HN . 50331 1
524 . 1 . 1 48 48 GLU HA H 1 5.532 0.005 . 1 . . . . . 48 E HA . 50331 1
525 . 1 . 1 48 48 GLU HB2 H 1 1.889 0.000 . 1 . . . . . 48 E HB2 . 50331 1
526 . 1 . 1 48 48 GLU HB3 H 1 1.770 0.000 . 1 . . . . . 48 E HB3 . 50331 1
527 . 1 . 1 48 48 GLU HG2 H 1 2.187 0.000 . 1 . . . . . 48 E HG2 . 50331 1
528 . 1 . 1 48 48 GLU HG3 H 1 2.187 0.000 . 1 . . . . . 48 E HG3 . 50331 1
529 . 1 . 1 48 48 GLU CA C 13 54.666 0.028 . 1 . . . . . 48 E CA . 50331 1
530 . 1 . 1 48 48 GLU CB C 13 33.701 0.000 . 1 . . . . . 48 E CB . 50331 1
531 . 1 . 1 48 48 GLU CG C 13 37.891 0.000 . 1 . . . . . 48 E CG . 50331 1
532 . 1 . 1 48 48 GLU N N 15 119.304 0.000 . 1 . . . . . 48 E N . 50331 1
533 . 1 . 1 49 49 LEU H H 1 8.858 0.004 . 1 . . . . . 49 L HN . 50331 1
534 . 1 . 1 49 49 LEU HA H 1 4.656 0.007 . 1 . . . . . 49 L HA . 50331 1
535 . 1 . 1 49 49 LEU HB2 H 1 1.480 0.000 . 1 . . . . . 49 L HB2 . 50331 1
536 . 1 . 1 49 49 LEU HB3 H 1 1.480 0.000 . 1 . . . . . 49 L HB3 . 50331 1
537 . 1 . 1 49 49 LEU HG H 1 1.281 0.000 . 1 . . . . . 49 L HG . 50331 1
538 . 1 . 1 49 49 LEU HD11 H 1 0.390 0.000 . 1 . . . . . 49 L HD11 . 50331 1
539 . 1 . 1 49 49 LEU HD12 H 1 0.390 0.000 . 1 . . . . . 49 L HD12 . 50331 1
540 . 1 . 1 49 49 LEU HD13 H 1 0.390 0.000 . 1 . . . . . 49 L HD13 . 50331 1
541 . 1 . 1 49 49 LEU HD21 H 1 0.190 0.000 . 1 . . . . . 49 L HD21 . 50331 1
542 . 1 . 1 49 49 LEU HD22 H 1 0.190 0.000 . 1 . . . . . 49 L HD22 . 50331 1
543 . 1 . 1 49 49 LEU HD23 H 1 0.190 0.000 . 1 . . . . . 49 L HD23 . 50331 1
544 . 1 . 1 49 49 LEU CA C 13 53.749 0.049 . 1 . . . . . 49 L CA . 50331 1
545 . 1 . 1 49 49 LEU CB C 13 45.837 0.000 . 1 . . . . . 49 L CB . 50331 1
546 . 1 . 1 49 49 LEU CG C 13 26.934 0.000 . 1 . . . . . 49 L CG . 50331 1
547 . 1 . 1 49 49 LEU CD1 C 13 25.799 0.000 . 1 . . . . . 49 L CD1 . 50331 1
548 . 1 . 1 49 49 LEU N N 15 121.721 0.000 . 1 . . . . . 49 L N . 50331 1
549 . 1 . 1 50 50 CYS H H 1 8.713 0.004 . 1 . . . . . 50 C HN . 50331 1
550 . 1 . 1 50 50 CYS HA H 1 5.800 0.003 . 1 . . . . . 50 C HA . 50331 1
551 . 1 . 1 50 50 CYS HB2 H 1 4.135 0.000 . 1 . . . . . 50 C HB2 . 50331 1
552 . 1 . 1 50 50 CYS HB3 H 1 3.295 0.000 . 1 . . . . . 50 C HB3 . 50331 1
553 . 1 . 1 50 50 CYS CA C 13 56.713 0.022 . 1 . . . . . 50 C CA . 50331 1
554 . 1 . 1 50 50 CYS CB C 13 47.408 0.000 . 1 . . . . . 50 C CB . 50331 1
555 . 1 . 1 50 50 CYS N N 15 120.413 0.000 . 1 . . . . . 50 C N . 50331 1
556 . 1 . 1 51 51 LEU H H 1 8.861 0.002 . 1 . . . . . 51 L HN . 50331 1
557 . 1 . 1 51 51 LEU HA H 1 5.101 0.003 . 1 . . . . . 51 L HA . 50331 1
558 . 1 . 1 51 51 LEU HB2 H 1 1.589 0.000 . 1 . . . . . 51 L HB2 . 50331 1
559 . 1 . 1 51 51 LEU HB3 H 1 1.419 0.000 . 1 . . . . . 51 L HB3 . 50331 1
560 . 1 . 1 51 51 LEU HG H 1 1.166 0.000 . 1 . . . . . 51 L HG . 50331 1
561 . 1 . 1 51 51 LEU HD11 H 1 1.278 0.000 . 1 . . . . . 51 L HD11 . 50331 1
562 . 1 . 1 51 51 LEU HD12 H 1 1.278 0.000 . 1 . . . . . 51 L HD12 . 50331 1
563 . 1 . 1 51 51 LEU HD13 H 1 1.278 0.000 . 1 . . . . . 51 L HD13 . 50331 1
564 . 1 . 1 51 51 LEU HD21 H 1 0.728 0.000 . 1 . . . . . 51 L HD21 . 50331 1
565 . 1 . 1 51 51 LEU HD22 H 1 0.728 0.000 . 1 . . . . . 51 L HD22 . 50331 1
566 . 1 . 1 51 51 LEU HD23 H 1 0.728 0.000 . 1 . . . . . 51 L HD23 . 50331 1
567 . 1 . 1 51 51 LEU CA C 13 52.217 0.025 . 1 . . . . . 51 L CA . 50331 1
568 . 1 . 1 51 51 LEU CB C 13 44.396 0.000 . 1 . . . . . 51 L CB . 50331 1
569 . 1 . 1 51 51 LEU CG C 13 27.196 0.000 . 1 . . . . . 51 L CG . 50331 1
570 . 1 . 1 51 51 LEU CD1 C 13 25.930 0.000 . 1 . . . . . 51 L CD1 . 50331 1
571 . 1 . 1 51 51 LEU CD2 C 13 23.180 0.000 . 1 . . . . . 51 L CD2 . 50331 1
572 . 1 . 1 51 51 LEU N N 15 121.897 0.000 . 1 . . . . . 51 L N . 50331 1
573 . 1 . 1 52 52 ASP H H 1 7.719 0.004 . 1 . . . . . 52 D HN . 50331 1
574 . 1 . 1 52 52 ASP HA H 1 4.453 0.002 . 1 . . . . . 52 D HA . 50331 1
575 . 1 . 1 52 52 ASP HB2 H 1 2.679 0.000 . 1 . . . . . 52 D HB2 . 50331 1
576 . 1 . 1 52 52 ASP HB3 H 1 2.256 0.000 . 1 . . . . . 52 D HB3 . 50331 1
577 . 1 . 1 52 52 ASP CA C 13 52.100 0.000 . 1 . . . . . 52 D CA . 50331 1
578 . 1 . 1 52 52 ASP N N 15 121.600 0.000 . 1 . . . . . 52 D N . 50331 1
579 . 1 . 1 53 53 PRO HA H 1 4.010 0.014 . 1 . . . . . 53 P HA . 50331 1
580 . 1 . 1 53 53 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 53 P HB2 . 50331 1
581 . 1 . 1 53 53 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 53 P HB3 . 50331 1
582 . 1 . 1 53 53 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 53 P HG2 . 50331 1
583 . 1 . 1 53 53 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 53 P HG3 . 50331 1
584 . 1 . 1 53 53 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 53 P HD2 . 50331 1
585 . 1 . 1 53 53 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 53 P HD3 . 50331 1
586 . 1 . 1 53 53 PRO CA C 13 63.154 0.008 . 1 . . . . . 53 P CA . 50331 1
587 . 1 . 1 53 53 PRO CB C 13 32.478 0.000 . 1 . . . . . 53 P CB . 50331 1
588 . 1 . 1 53 53 PRO CG C 13 27.196 0.000 . 1 . . . . . 53 P CG . 50331 1
589 . 1 . 1 53 53 PRO CD C 13 51.425 0.000 . 1 . . . . . 53 P CD . 50331 1
590 . 1 . 1 54 54 LYS H H 1 8.141 0.003 . 1 . . . . . 54 K HN . 50331 1
591 . 1 . 1 54 54 LYS HA H 1 3.968 0.008 . 1 . . . . . 54 K HA . 50331 1
592 . 1 . 1 54 54 LYS HB2 H 1 1.807 0.000 . 1 . . . . . 54 K HB2 . 50331 1
593 . 1 . 1 54 54 LYS HB3 H 1 1.807 0.000 . 1 . . . . . 54 K HB3 . 50331 1
594 . 1 . 1 54 54 LYS HG2 H 1 1.344 0.000 . 1 . . . . . 54 K HG2 . 50331 1
595 . 1 . 1 54 54 LYS HG3 H 1 1.344 0.000 . 1 . . . . . 54 K HG3 . 50331 1
596 . 1 . 1 54 54 LYS HD2 H 1 1.714 0.000 . 1 . . . . . 54 K HD2 . 50331 1
597 . 1 . 1 54 54 LYS HD3 H 1 1.714 0.000 . 1 . . . . . 54 K HD3 . 50331 1
598 . 1 . 1 54 54 LYS HE2 H 1 2.950 0.000 . 1 . . . . . 54 K HE2 . 50331 1
599 . 1 . 1 54 54 LYS HE3 H 1 2.950 0.000 . 1 . . . . . 54 K HE3 . 50331 1
600 . 1 . 1 54 54 LYS CA C 13 56.816 0.010 . 1 . . . . . 54 K CA . 50331 1
601 . 1 . 1 54 54 LYS CB C 13 31.823 0.000 . 1 . . . . . 54 K CB . 50331 1
602 . 1 . 1 54 54 LYS CG C 13 24.970 0.000 . 1 . . . . . 54 K CG . 50331 1
603 . 1 . 1 54 54 LYS CD C 13 28.986 0.000 . 1 . . . . . 54 K CD . 50331 1
604 . 1 . 1 54 54 LYS CE C 13 41.646 0.000 . 1 . . . . . 54 K CE . 50331 1
605 . 1 . 1 54 54 LYS N N 15 115.901 0.000 . 1 . . . . . 54 K N . 50331 1
606 . 1 . 1 55 55 GLU H H 1 7.056 0.002 . 1 . . . . . 55 E HN . 50331 1
607 . 1 . 1 55 55 GLU HA H 1 4.084 0.005 . 1 . . . . . 55 E HA . 50331 1
608 . 1 . 1 55 55 GLU HB2 H 1 1.862 0.000 . 1 . . . . . 55 E HB2 . 50331 1
609 . 1 . 1 55 55 GLU HB3 H 1 1.562 0.000 . 1 . . . . . 55 E HB3 . 50331 1
610 . 1 . 1 55 55 GLU HG2 H 1 2.084 0.000 . 1 . . . . . 55 E HG2 . 50331 1
611 . 1 . 1 55 55 GLU HG3 H 1 2.018 0.000 . 1 . . . . . 55 E HG3 . 50331 1
612 . 1 . 1 55 55 GLU CA C 13 55.213 0.026 . 1 . . . . . 55 E CA . 50331 1
613 . 1 . 1 55 55 GLU CB C 13 30.208 0.000 . 1 . . . . . 55 E CB . 50331 1
614 . 1 . 1 55 55 GLU CG C 13 36.407 0.000 . 1 . . . . . 55 E CG . 50331 1
615 . 1 . 1 55 55 GLU N N 15 118.069 0.000 . 1 . . . . . 55 E N . 50331 1
616 . 1 . 1 56 56 ASN H H 1 8.960 0.003 . 1 . . . . . 56 N HN . 50331 1
617 . 1 . 1 56 56 ASN HA H 1 4.167 0.008 . 1 . . . . . 56 N HA . 50331 1
618 . 1 . 1 56 56 ASN HB2 H 1 2.904 0.000 . 1 . . . . . 56 N HB2 . 50331 1
619 . 1 . 1 56 56 ASN HB3 H 1 2.752 0.000 . 1 . . . . . 56 N HB3 . 50331 1
620 . 1 . 1 56 56 ASN HD21 H 1 7.754 0.000 . 1 . . . . . 56 N HD21 . 50331 1
621 . 1 . 1 56 56 ASN HD22 H 1 7.052 0.000 . 1 . . . . . 56 N HD22 . 50331 1
622 . 1 . 1 56 56 ASN CA C 13 58.205 0.008 . 1 . . . . . 56 N CA . 50331 1
623 . 1 . 1 56 56 ASN CB C 13 38.808 0.000 . 1 . . . . . 56 N CB . 50331 1
624 . 1 . 1 56 56 ASN N N 15 124.811 0.000 . 1 . . . . . 56 N N . 50331 1
625 . 1 . 1 57 57 TRP H H 1 9.126 0.002 . 1 . . . . . 57 W HN . 50331 1
626 . 1 . 1 57 57 TRP HA H 1 4.121 0.003 . 1 . . . . . 57 W HA . 50331 1
627 . 1 . 1 57 57 TRP HB2 H 1 3.201 0.000 . 1 . . . . . 57 W HB2 . 50331 1
628 . 1 . 1 57 57 TRP HB3 H 1 3.029 0.000 . 1 . . . . . 57 W HB3 . 50331 1
629 . 1 . 1 57 57 TRP CA C 13 60.966 0.011 . 1 . . . . . 57 W CA . 50331 1
630 . 1 . 1 57 57 TRP CB C 13 26.628 0.000 . 1 . . . . . 57 W CB . 50331 1
631 . 1 . 1 57 57 TRP N N 15 118.181 0.000 . 1 . . . . . 57 W N . 50331 1
632 . 1 . 1 58 58 VAL H H 1 5.521 0.000 . 1 . . . . . 58 V HN . 50331 1
633 . 1 . 1 58 58 VAL HA H 1 2.433 0.003 . 1 . . . . . 58 V HA . 50331 1
634 . 1 . 1 58 58 VAL HB H 1 1.721 0.000 . 1 . . . . . 58 V HB . 50331 1
635 . 1 . 1 58 58 VAL HG11 H 1 0.221 0.000 . 1 . . . . . 58 V HG11 . 50331 1
636 . 1 . 1 58 58 VAL HG12 H 1 0.221 0.000 . 1 . . . . . 58 V HG12 . 50331 1
637 . 1 . 1 58 58 VAL HG13 H 1 0.221 0.000 . 1 . . . . . 58 V HG13 . 50331 1
638 . 1 . 1 58 58 VAL HG21 H 1 -0.578 0.000 . 1 . . . . . 58 V HG21 . 50331 1
639 . 1 . 1 58 58 VAL HG22 H 1 -0.578 0.000 . 1 . . . . . 58 V HG22 . 50331 1
640 . 1 . 1 58 58 VAL HG23 H 1 -0.578 0.000 . 1 . . . . . 58 V HG23 . 50331 1
641 . 1 . 1 58 58 VAL CA C 13 65.752 0.037 . 1 . . . . . 58 V CA . 50331 1
642 . 1 . 1 58 58 VAL CB C 13 31.540 0.000 . 1 . . . . . 58 V CB . 50331 1
643 . 1 . 1 58 58 VAL CG1 C 13 22.110 0.000 . 1 . . . . . 58 V CG1 . 50331 1
644 . 1 . 1 58 58 VAL N N 15 122.359 0.000 . 1 . . . . . 58 V N . 50331 1
645 . 1 . 1 59 59 GLN H H 1 7.260 0.000 . 1 . . . . . 59 Q HN . 50331 1
646 . 1 . 1 59 59 GLN HA H 1 3.659 0.003 . 1 . . . . . 59 Q HA . 50331 1
647 . 1 . 1 59 59 GLN HB2 H 1 4.025 0.000 . 1 . . . . . 59 Q HB2 . 50331 1
648 . 1 . 1 59 59 GLN HB3 H 1 2.025 0.000 . 1 . . . . . 59 Q HB3 . 50331 1
649 . 1 . 1 59 59 GLN HG2 H 1 2.342 0.000 . 1 . . . . . 59 Q HG2 . 50331 1
650 . 1 . 1 59 59 GLN HG3 H 1 2.276 0.000 . 1 . . . . . 59 Q HG3 . 50331 1
651 . 1 . 1 59 59 GLN CA C 13 58.802 0.000 . 1 . . . . . 59 Q CA . 50331 1
652 . 1 . 1 59 59 GLN CB C 13 27.982 0.000 . 1 . . . . . 59 Q CB . 50331 1
653 . 1 . 1 59 59 GLN CG C 13 33.351 0.000 . 1 . . . . . 59 Q CG . 50331 1
654 . 1 . 1 59 59 GLN N N 15 117.994 0.000 . 1 . . . . . 59 Q N . 50331 1
655 . 1 . 1 60 60 ARG H H 1 7.835 0.003 . 1 . . . . . 60 R HN . 50331 1
656 . 1 . 1 60 60 ARG HA H 1 4.107 0.016 . 1 . . . . . 60 R HA . 50331 1
657 . 1 . 1 60 60 ARG HB2 H 1 2.045 0.000 . 1 . . . . . 60 R HB2 . 50331 1
658 . 1 . 1 60 60 ARG HB3 H 1 1.893 0.000 . 1 . . . . . 60 R HB3 . 50331 1
659 . 1 . 1 60 60 ARG HG2 H 1 1.694 0.000 . 1 . . . . . 60 R HG2 . 50331 1
660 . 1 . 1 60 60 ARG HG3 H 1 1.694 0.000 . 1 . . . . . 60 R HG3 . 50331 1
661 . 1 . 1 60 60 ARG HD2 H 1 3.478 0.000 . 1 . . . . . 60 R HD2 . 50331 1
662 . 1 . 1 60 60 ARG HD3 H 1 3.478 0.000 . 1 . . . . . 60 R HD3 . 50331 1
663 . 1 . 1 60 60 ARG HE H 1 7.907 0.016 . 1 . . . . . 60 R HE . 50331 1
664 . 1 . 1 60 60 ARG CA C 13 58.516 0.009 . 1 . . . . . 60 R CA . 50331 1
665 . 1 . 1 60 60 ARG CB C 13 30.601 0.000 . 1 . . . . . 60 R CB . 50331 1
666 . 1 . 1 60 60 ARG CG C 13 27.065 0.000 . 1 . . . . . 60 R CG . 50331 1
667 . 1 . 1 60 60 ARG CD C 13 43.567 0.000 . 1 . . . . . 60 R CD . 50331 1
668 . 1 . 1 60 60 ARG N N 15 117.338 0.000 . 1 . . . . . 60 R N . 50331 1
669 . 1 . 1 61 61 VAL H H 1 7.747 0.003 . 1 . . . . . 61 V HN . 50331 1
670 . 1 . 1 61 61 VAL HA H 1 3.736 0.003 . 1 . . . . . 61 V HA . 50331 1
671 . 1 . 1 61 61 VAL HB H 1 2.124 0.000 . 1 . . . . . 61 V HB . 50331 1
672 . 1 . 1 61 61 VAL HG11 H 1 1.067 0.000 . 1 . . . . . 61 V HG11 . 50331 1
673 . 1 . 1 61 61 VAL HG12 H 1 1.067 0.000 . 1 . . . . . 61 V HG12 . 50331 1
674 . 1 . 1 61 61 VAL HG13 H 1 1.067 0.000 . 1 . . . . . 61 V HG13 . 50331 1
675 . 1 . 1 61 61 VAL HG21 H 1 0.756 0.000 . 1 . . . . . 61 V HG21 . 50331 1
676 . 1 . 1 61 61 VAL HG22 H 1 0.756 0.000 . 1 . . . . . 61 V HG22 . 50331 1
677 . 1 . 1 61 61 VAL HG23 H 1 0.756 0.000 . 1 . . . . . 61 V HG23 . 50331 1
678 . 1 . 1 61 61 VAL CA C 13 67.026 0.008 . 1 . . . . . 61 V CA . 50331 1
679 . 1 . 1 61 61 VAL CB C 13 32.216 0.000 . 1 . . . . . 61 V CB . 50331 1
680 . 1 . 1 61 61 VAL CG1 C 13 24.096 0.000 . 1 . . . . . 61 V CG1 . 50331 1
681 . 1 . 1 61 61 VAL CG2 C 13 21.957 0.000 . 1 . . . . . 61 V CG2 . 50331 1
682 . 1 . 1 61 61 VAL N N 15 120.859 0.000 . 1 . . . . . 61 V N . 50331 1
683 . 1 . 1 62 62 VAL H H 1 8.338 0.002 . 1 . . . . . 62 V HN . 50331 1
684 . 1 . 1 62 62 VAL HA H 1 3.396 0.005 . 1 . . . . . 62 V HA . 50331 1
685 . 1 . 1 62 62 VAL HB H 1 2.058 0.000 . 1 . . . . . 62 V HB . 50331 1
686 . 1 . 1 62 62 VAL HG11 H 1 0.809 0.000 . 1 . . . . . 62 V HG11 . 50331 1
687 . 1 . 1 62 62 VAL HG12 H 1 0.809 0.000 . 1 . . . . . 62 V HG12 . 50331 1
688 . 1 . 1 62 62 VAL HG13 H 1 0.809 0.000 . 1 . . . . . 62 V HG13 . 50331 1
689 . 1 . 1 62 62 VAL CA C 13 67.245 0.010 . 1 . . . . . 62 V CA . 50331 1
690 . 1 . 1 62 62 VAL CB C 13 32.260 0.000 . 1 . . . . . 62 V CB . 50331 1
691 . 1 . 1 62 62 VAL CG1 C 13 23.878 0.000 . 1 . . . . . 62 V CG1 . 50331 1
692 . 1 . 1 62 62 VAL CG2 C 13 22.001 0.000 . 1 . . . . . 62 V CG2 . 50331 1
693 . 1 . 1 62 62 VAL N N 15 119.981 0.000 . 1 . . . . . 62 V N . 50331 1
694 . 1 . 1 63 63 GLU H H 1 7.363 0.002 . 1 . . . . . 63 E HN . 50331 1
695 . 1 . 1 63 63 GLU HA H 1 3.931 0.005 . 1 . . . . . 63 E HA . 50331 1
696 . 1 . 1 63 63 GLU HB2 H 1 2.111 0.000 . 1 . . . . . 63 E HB2 . 50331 1
697 . 1 . 1 63 63 GLU HB3 H 1 2.025 0.000 . 1 . . . . . 63 E HB3 . 50331 1
698 . 1 . 1 63 63 GLU HG2 H 1 2.408 0.000 . 1 . . . . . 63 E HG2 . 50331 1
699 . 1 . 1 63 63 GLU HG3 H 1 2.263 0.000 . 1 . . . . . 63 E HG3 . 50331 1
700 . 1 . 1 63 63 GLU CA C 13 58.907 0.007 . 1 . . . . . 63 E CA . 50331 1
701 . 1 . 1 63 63 GLU CB C 13 29.335 0.000 . 1 . . . . . 63 E CB . 50331 1
702 . 1 . 1 63 63 GLU CG C 13 36.495 0.000 . 1 . . . . . 63 E CG . 50331 1
703 . 1 . 1 63 63 GLU N N 15 115.265 0.000 . 1 . . . . . 63 E N . 50331 1
704 . 1 . 1 64 64 LYS H H 1 7.517 0.003 . 1 . . . . . 64 K HN . 50331 1
705 . 1 . 1 64 64 LYS HA H 1 4.068 0.027 . 1 . . . . . 64 K HA . 50331 1
706 . 1 . 1 64 64 LYS HB2 H 1 1.827 0.000 . 1 . . . . . 64 K HB2 . 50331 1
707 . 1 . 1 64 64 LYS HB3 H 1 1.827 0.000 . 1 . . . . . 64 K HB3 . 50331 1
708 . 1 . 1 64 64 LYS HG2 H 1 1.675 0.000 . 1 . . . . . 64 K HG2 . 50331 1
709 . 1 . 1 64 64 LYS HG3 H 1 1.675 0.000 . 1 . . . . . 64 K HG3 . 50331 1
710 . 1 . 1 64 64 LYS HD2 H 1 1.377 0.000 . 1 . . . . . 64 K HD2 . 50331 1
711 . 1 . 1 64 64 LYS HD3 H 1 1.377 0.000 . 1 . . . . . 64 K HD3 . 50331 1
712 . 1 . 1 64 64 LYS HE2 H 1 3.135 0.000 . 1 . . . . . 64 K HE2 . 50331 1
713 . 1 . 1 64 64 LYS HE3 H 1 3.075 0.000 . 1 . . . . . 64 K HE3 . 50331 1
714 . 1 . 1 64 64 LYS CA C 13 56.615 0.037 . 1 . . . . . 64 K CA . 50331 1
715 . 1 . 1 64 64 LYS CB C 13 32.391 0.000 . 1 . . . . . 64 K CB . 50331 1
716 . 1 . 1 64 64 LYS CG C 13 24.839 0.000 . 1 . . . . . 64 K CG . 50331 1
717 . 1 . 1 64 64 LYS CD C 13 28.637 0.000 . 1 . . . . . 64 K CD . 50331 1
718 . 1 . 1 64 64 LYS CE C 13 42.257 0.000 . 1 . . . . . 64 K CE . 50331 1
719 . 1 . 1 64 64 LYS N N 15 116.274 0.000 . 1 . . . . . 64 K N . 50331 1
720 . 1 . 1 65 65 PHE H H 1 7.931 0.002 . 1 . . . . . 65 F HN . 50331 1
721 . 1 . 1 65 65 PHE HA H 1 4.387 0.005 . 1 . . . . . 65 F HA . 50331 1
722 . 1 . 1 65 65 PHE HB2 H 1 3.247 0.000 . 1 . . . . . 65 F HB2 . 50331 1
723 . 1 . 1 65 65 PHE HB3 H 1 2.798 0.000 . 1 . . . . . 65 F HB3 . 50331 1
724 . 1 . 1 65 65 PHE CA C 13 60.334 0.027 . 1 . . . . . 65 F CA . 50331 1
725 . 1 . 1 65 65 PHE CB C 13 41.428 0.000 . 1 . . . . . 65 F CB . 50331 1
726 . 1 . 1 65 65 PHE N N 15 117.983 0.000 . 1 . . . . . 65 F N . 50331 1
727 . 1 . 1 66 66 LEU H H 1 7.367 0.003 . 1 . . . . . 66 L HN . 50331 1
728 . 1 . 1 66 66 LEU HA H 1 4.192 0.019 . 1 . . . . . 66 L HA . 50331 1
729 . 1 . 1 66 66 LEU HB2 H 1 1.815 0.000 . 1 . . . . . 66 L HB2 . 50331 1
730 . 1 . 1 66 66 LEU HB3 H 1 1.815 0.000 . 1 . . . . . 66 L HB3 . 50331 1
731 . 1 . 1 66 66 LEU HG H 1 1.616 0.000 . 1 . . . . . 66 L HG . 50331 1
732 . 1 . 1 66 66 LEU HD11 H 1 0.815 0.000 . 1 . . . . . 66 L HD11 . 50331 1
733 . 1 . 1 66 66 LEU HD12 H 1 0.815 0.000 . 1 . . . . . 66 L HD12 . 50331 1
734 . 1 . 1 66 66 LEU HD13 H 1 0.815 0.000 . 1 . . . . . 66 L HD13 . 50331 1
735 . 1 . 1 66 66 LEU HD21 H 1 0.755 0.000 . 1 . . . . . 66 L HD21 . 50331 1
736 . 1 . 1 66 66 LEU HD22 H 1 0.755 0.000 . 1 . . . . . 66 L HD22 . 50331 1
737 . 1 . 1 66 66 LEU HD23 H 1 0.755 0.000 . 1 . . . . . 66 L HD23 . 50331 1
738 . 1 . 1 66 66 LEU CA C 13 57.100 0.000 . 1 . . . . . 66 L CA . 50331 1
739 . 1 . 1 66 66 LEU N N 15 126.977 0.000 . 1 . . . . . 66 L N . 50331 1
stop_
save_
save_assigned_chemical_shifts_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2
_Assigned_chem_shift_list.Entry_ID 50331
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Name 'Chemical Shifts CXCL1'
_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' . . . 50331 2
2 '2D 1H-13C HSQC' . . . 50331 2
3 '3D CBCA(CO)NH' . . . 50331 2
4 '3D C(CO)NH' . . . 50331 2
5 '3D HNCO' . . . 50331 2
6 '3D HNCA' . . . 50331 2
7 '3D HNCACB' . . . 50331 2
8 '3D HCCH-TOCSY' . . . 50331 2
9 '3D 1H-13C NOESY aliphatic' . . . 50331 2
10 '3D 1H-13C NOESY aromatic' . . . 50331 2
11 '3D 1H-15N NOESY' . . . 50331 2
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
1 $software_1 . . 50331 2
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 . 2 . 2 1 1 MET H H 1 8.196 0.008 . 1 . . . . . 1 M H . 50331 2
2 . 2 . 2 1 1 MET HA H 1 4.978 0.000 . 1 . . . . . 1 M HA . 50331 2
3 . 2 . 2 1 1 MET HB2 H 1 2.410 0.000 . 1 . . . . . 1 M HB2 . 50331 2
4 . 2 . 2 1 1 MET HB3 H 1 2.738 0.000 . 1 . . . . . 1 M HB3 . 50331 2
5 . 2 . 2 1 1 MET C C 13 173.395 0.000 . 1 . . . . . 1 M C . 50331 2
6 . 2 . 2 1 1 MET CA C 13 52.138 0.042 . 1 . . . . . 1 M CA . 50331 2
7 . 2 . 2 1 1 MET CB C 13 30.141 0.096 . 1 . . . . . 1 M CB . 50331 2
8 . 2 . 2 1 1 MET N N 15 115.559 0.156 . 1 . . . . . 1 M N . 50331 2
9 . 2 . 2 2 2 SER H H 1 8.101 0.003 . 1 . . . . . 2 S HN . 50331 2
10 . 2 . 2 2 2 SER HA H 1 4.137 0.000 . 1 . . . . . 2 S HA . 50331 2
11 . 2 . 2 2 2 SER HB2 H 1 3.812 0.000 . 1 . . . . . 2 S HB2 . 50331 2
12 . 2 . 2 2 2 SER HB3 H 1 3.482 0.000 . 1 . . . . . 2 S HB3 . 50331 2
13 . 2 . 2 2 2 SER CA C 13 58.112 0.030 . 1 . . . . . 2 S CA . 50331 2
14 . 2 . 2 2 2 SER CB C 13 64.521 0.000 . 1 . . . . . 2 S CB . 50331 2
15 . 2 . 2 2 2 SER N N 15 117.791 0.000 . 1 . . . . . 2 S N . 50331 2
16 . 2 . 2 3 3 ASN H H 1 8.626 0.003 . 1 . . . . . 3 N HN . 50331 2
17 . 2 . 2 3 3 ASN HA H 1 4.739 0.008 . 1 . . . . . 3 N HA . 50331 2
18 . 2 . 2 3 3 ASN HB2 H 1 2.811 0.000 . 1 . . . . . 3 N HB2 . 50331 2
19 . 2 . 2 3 3 ASN HB3 H 1 2.811 0.000 . 1 . . . . . 3 N HB3 . 50331 2
20 . 2 . 2 3 3 ASN HD21 H 1 7.754 0.000 . 1 . . . . . 3 N HD21 . 50331 2
21 . 2 . 2 3 3 ASN HD22 H 1 7.052 0.000 . 1 . . . . . 3 N HD22 . 50331 2
22 . 2 . 2 3 3 ASN CA C 13 58.205 0.008 . 1 . . . . . 3 N CA . 50331 2
23 . 2 . 2 3 3 ASN CB C 13 38.808 0.000 . 1 . . . . . 3 N CB . 50331 2
24 . 2 . 2 3 3 ASN N N 15 121.006 0.000 . 1 . . . . . 3 N N . 50331 2
25 . 2 . 2 4 4 ILE H H 1 8.175 0.000 . 1 . . . . . 4 I HN . 50331 2
26 . 2 . 2 4 4 ILE HA H 1 4.228 0.009 . 1 . . . . . 4 I HA . 50331 2
27 . 2 . 2 4 4 ILE HB H 1 1.909 0.000 . 1 . . . . . 4 I HB . 50331 2
28 . 2 . 2 4 4 ILE HG12 H 1 1.184 0.000 . 1 . . . . . 4 I HG12 . 50331 2
29 . 2 . 2 4 4 ILE HG13 H 1 1.430 0.000 . 1 . . . . . 4 I HG13 . 50331 2
30 . 2 . 2 4 4 ILE HG21 H 1 0.885 0.000 . 1 . . . . . 4 I HG21 . 50331 2
31 . 2 . 2 4 4 ILE HG22 H 1 0.885 0.000 . 1 . . . . . 4 I HG22 . 50331 2
32 . 2 . 2 4 4 ILE HG23 H 1 0.885 0.000 . 1 . . . . . 4 I HG23 . 50331 2
33 . 2 . 2 4 4 ILE HD11 H 1 0.449 0.000 . 1 . . . . . 4 I HD11 . 50331 2
34 . 2 . 2 4 4 ILE HD12 H 1 0.449 0.000 . 1 . . . . . 4 I HD12 . 50331 2
35 . 2 . 2 4 4 ILE HD13 H 1 0.449 0.000 . 1 . . . . . 4 I HD13 . 50331 2
36 . 2 . 2 4 4 ILE CA C 13 59.997 0.007 . 1 . . . . . 4 I CA . 50331 2
37 . 2 . 2 4 4 ILE CB C 13 38.503 0.000 . 1 . . . . . 4 I CB . 50331 2
38 . 2 . 2 4 4 ILE CG1 C 13 27.632 0.000 . 1 . . . . . 4 I CG1 . 50331 2
39 . 2 . 2 4 4 ILE CG2 C 13 17.243 0.000 . 1 . . . . . 4 I CG2 . 50331 2
40 . 2 . 2 4 4 ILE CD1 C 13 14.449 0.000 . 1 . . . . . 4 I CD1 . 50331 2
41 . 2 . 2 4 4 ILE N N 15 120.779 0.000 . 1 . . . . . 4 I N . 50331 2
42 . 2 . 2 5 5 THR H H 1 8.144 0.000 . 1 . . . . . 5 T HN . 50331 2
43 . 2 . 2 5 5 THR HA H 1 4.320 0.008 . 1 . . . . . 5 T HA . 50331 2
44 . 2 . 2 5 5 THR HB H 1 4.229 0.000 . 1 . . . . . 5 T HB . 50331 2
45 . 2 . 2 5 5 THR HG21 H 1 1.185 0.000 . 1 . . . . . 5 T HG21 . 50331 2
46 . 2 . 2 5 5 THR HG22 H 1 1.185 0.000 . 1 . . . . . 5 T HG22 . 50331 2
47 . 2 . 2 5 5 THR HG23 H 1 1.185 0.000 . 1 . . . . . 5 T HG23 . 50331 2
48 . 2 . 2 5 5 THR CA C 13 63.754 0.011 . 1 . . . . . 5 T CA . 50331 2
49 . 2 . 2 5 5 THR CB C 13 69.105 0.000 . 1 . . . . . 5 T CB . 50331 2
50 . 2 . 2 5 5 THR CG2 C 13 22.307 0.000 . 1 . . . . . 5 T CG2 . 50331 2
51 . 2 . 2 5 5 THR N N 15 116.929 0.000 . 1 . . . . . 5 T N . 50331 2
52 . 2 . 2 6 6 ASP H H 1 8.116 0.100 . 1 . . . . . 6 D HN . 50331 2
53 . 2 . 2 6 6 ASP HA H 1 4.816 0.000 . 1 . . . . . 6 D HA . 50331 2
54 . 2 . 2 6 6 ASP HB2 H 1 2.750 0.000 . 1 . . . . . 6 D HB2 . 50331 2
55 . 2 . 2 6 6 ASP HB3 H 1 2.570 0.000 . 1 . . . . . 6 D HB3 . 50331 2
56 . 2 . 2 6 6 ASP CA C 13 54.335 0.009 . 1 . . . . . 6 D CA . 50331 2
57 . 2 . 2 6 6 ASP CB C 13 40.467 0.000 . 1 . . . . . 6 D CB . 50331 2
58 . 2 . 2 6 6 ASP N N 15 123.953 0.000 . 1 . . . . . 6 D N . 50331 2
59 . 2 . 2 7 7 PRO HA H 1 4.010 0.014 . 1 . . . . . 7 P HA . 50331 2
60 . 2 . 2 7 7 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 7 P HB2 . 50331 2
61 . 2 . 2 7 7 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 7 P HB3 . 50331 2
62 . 2 . 2 7 7 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 7 P HG2 . 50331 2
63 . 2 . 2 7 7 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 7 P HG3 . 50331 2
64 . 2 . 2 7 7 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 7 P HD2 . 50331 2
65 . 2 . 2 7 7 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 7 P HD3 . 50331 2
66 . 2 . 2 7 7 PRO CA C 13 63.154 0.008 . 1 . . . . . 7 P CA . 50331 2
67 . 2 . 2 7 7 PRO CB C 13 32.478 0.000 . 1 . . . . . 7 P CB . 50331 2
68 . 2 . 2 7 7 PRO CG C 13 27.196 0.000 . 1 . . . . . 7 P CG . 50331 2
69 . 2 . 2 7 7 PRO CD C 13 51.425 0.000 . 1 . . . . . 7 P CD . 50331 2
70 . 2 . 2 8 8 GLN H H 1 8.416 0.000 . 1 . . . . . 8 Q HN . 50331 2
71 . 2 . 2 8 8 GLN HA H 1 4.199 0.003 . 1 . . . . . 8 Q HA . 50331 2
72 . 2 . 2 8 8 GLN HB2 H 1 1.938 0.000 . 1 . . . . . 8 Q HB2 . 50331 2
73 . 2 . 2 8 8 GLN HB3 H 1 1.938 0.000 . 1 . . . . . 8 Q HB3 . 50331 2
74 . 2 . 2 8 8 GLN HG2 H 1 2.388 0.000 . 1 . . . . . 8 Q HG2 . 50331 2
75 . 2 . 2 8 8 GLN HG3 H 1 2.388 0.000 . 1 . . . . . 8 Q HG3 . 50331 2
76 . 2 . 2 8 8 GLN CA C 13 58.802 0.000 . 1 . . . . . 8 Q CA . 50331 2
77 . 2 . 2 8 8 GLN CB C 13 27.982 0.000 . 1 . . . . . 8 Q CB . 50331 2
78 . 2 . 2 8 8 GLN CG C 13 33.351 0.000 . 1 . . . . . 8 Q CG . 50331 2
79 . 2 . 2 8 8 GLN N N 15 118.402 0.000 . 1 . . . . . 8 Q N . 50331 2
80 . 2 . 2 9 9 MET H H 1 8.024 0.008 . 1 . . . . . 9 M H . 50331 2
81 . 2 . 2 9 9 MET HA H 1 4.351 0.000 . 1 . . . . . 9 M HA . 50331 2
82 . 2 . 2 9 9 MET HB2 H 1 1.923 0.000 . 1 . . . . . 9 M HB2 . 50331 2
83 . 2 . 2 9 9 MET HB3 H 1 2.388 0.000 . 1 . . . . . 9 M HB3 . 50331 2
84 . 2 . 2 9 9 MET C C 13 173.395 0.000 . 1 . . . . . 9 M C . 50331 2
85 . 2 . 2 9 9 MET CA C 13 52.138 0.042 . 1 . . . . . 9 M CA . 50331 2
86 . 2 . 2 9 9 MET CB C 13 30.141 0.096 . 1 . . . . . 9 M CB . 50331 2
87 . 2 . 2 9 9 MET N N 15 119.471 0.156 . 1 . . . . . 9 M N . 50331 2
88 . 2 . 2 10 10 TRP H H 1 7.783 0.002 . 1 . . . . . 10 W HN . 50331 2
89 . 2 . 2 10 10 TRP HA H 1 4.621 0.003 . 1 . . . . . 10 W HA . 50331 2
90 . 2 . 2 10 10 TRP HB2 H 1 3.113 0.000 . 1 . . . . . 10 W HB2 . 50331 2
91 . 2 . 2 10 10 TRP HB3 H 1 3.113 0.000 . 1 . . . . . 10 W HB3 . 50331 2
92 . 2 . 2 10 10 TRP CA C 13 60.966 0.011 . 1 . . . . . 10 W CA . 50331 2
93 . 2 . 2 10 10 TRP CB C 13 26.628 0.000 . 1 . . . . . 10 W CB . 50331 2
94 . 2 . 2 10 10 TRP N N 15 124.874 0.000 . 1 . . . . . 10 W N . 50331 2
95 . 2 . 2 11 11 ASP H H 1 8.085 1.400 . 1 . . . . . 11 D HN . 50331 2
96 . 2 . 2 11 11 ASP HA H 1 4.559 0.000 . 1 . . . . . 11 D HA . 50331 2
97 . 2 . 2 11 11 ASP HB2 H 1 2.534 0.000 . 1 . . . . . 11 D HB2 . 50331 2
98 . 2 . 2 11 11 ASP HB3 H 1 2.481 0.000 . 1 . . . . . 11 D HB3 . 50331 2
99 . 2 . 2 11 11 ASP CA C 13 54.335 0.009 . 1 . . . . . 11 D CA . 50331 2
100 . 2 . 2 11 11 ASP CB C 13 40.467 0.000 . 1 . . . . . 11 D CB . 50331 2
101 . 2 . 2 11 11 ASP N N 15 119.989 0.000 . 1 . . . . . 11 D N . 50331 2
102 . 2 . 2 12 12 PHE H H 1 7.938 0.002 . 1 . . . . . 12 F HN . 50331 2
103 . 2 . 2 12 12 PHE HA H 1 4.470 0.004 . 1 . . . . . 12 F HA . 50331 2
104 . 2 . 2 12 12 PHE HB2 H 1 3.056 0.000 . 1 . . . . . 12 F HB2 . 50331 2
105 . 2 . 2 12 12 PHE HB3 H 1 2.875 0.000 . 1 . . . . . 12 F HB3 . 50331 2
106 . 2 . 2 12 12 PHE CA C 13 60.307 0.013 . 1 . . . . . 12 F CA . 50331 2
107 . 2 . 2 12 12 PHE CB C 13 39.856 0.000 . 1 . . . . . 12 F CB . 50331 2
108 . 2 . 2 12 12 PHE N N 15 117.520 0.000 . 1 . . . . . 12 F N . 50331 2
109 . 2 . 2 13 13 ASP H H 1 8.324 1.400 . 1 . . . . . 13 D HN . 50331 2
110 . 2 . 2 13 13 ASP HA H 1 4.560 0.000 . 1 . . . . . 13 D HA . 50331 2
111 . 2 . 2 13 13 ASP HB2 H 1 2.570 0.000 . 1 . . . . . 13 D HB2 . 50331 2
112 . 2 . 2 13 13 ASP HB3 H 1 2.570 0.000 . 1 . . . . . 13 D HB3 . 50331 2
113 . 2 . 2 13 13 ASP CA C 13 54.335 0.009 . 1 . . . . . 13 D CA . 50331 2
114 . 2 . 2 13 13 ASP CB C 13 40.467 0.000 . 1 . . . . . 13 D CB . 50331 2
115 . 2 . 2 13 13 ASP N N 15 120.552 0.000 . 1 . . . . . 13 D N . 50331 2
116 . 2 . 2 14 14 ASP H H 1 8.263 1.400 . 1 . . . . . 14 D HN . 50331 2
117 . 2 . 2 14 14 ASP HA H 1 4.531 0.000 . 1 . . . . . 14 D HA . 50331 2
118 . 2 . 2 14 14 ASP HB2 H 1 2.719 0.000 . 1 . . . . . 14 D HB2 . 50331 2
119 . 2 . 2 14 14 ASP HB3 H 1 2.634 0.000 . 1 . . . . . 14 D HB3 . 50331 2
120 . 2 . 2 14 14 ASP CA C 13 54.335 0.009 . 1 . . . . . 14 D CA . 50331 2
121 . 2 . 2 14 14 ASP CB C 13 40.467 0.000 . 1 . . . . . 14 D CB . 50331 2
122 . 2 . 2 14 14 ASP N N 15 119.462 0.000 . 1 . . . . . 14 D N . 50331 2
123 . 2 . 2 15 15 LEU H H 1 8.051 0.002 . 1 . . . . . 15 L HN . 50331 2
124 . 2 . 2 15 15 LEU HA H 1 4.200 0.000 . 1 . . . . . 15 L HA . 50331 2
125 . 2 . 2 15 15 LEU HB2 H 1 1.607 0.031 . 1 . . . . . 15 L HB2 . 50331 2
126 . 2 . 2 15 15 LEU HB3 H 1 1.607 0.031 . 1 . . . . . 15 L HB3 . 50331 2
127 . 2 . 2 15 15 LEU HG H 1 1.427 0.000 . 1 . . . . . 15 L HG . 50331 2
128 . 2 . 2 15 15 LEU HD11 H 1 0.905 0.000 . 1 . . . . . 15 L HD11 . 50331 2
129 . 2 . 2 15 15 LEU HD12 H 1 0.905 0.000 . 1 . . . . . 15 L HD12 . 50331 2
130 . 2 . 2 15 15 LEU HD13 H 1 0.905 0.000 . 1 . . . . . 15 L HD13 . 50331 2
131 . 2 . 2 15 15 LEU HD21 H 1 0.381 0.000 . 1 . . . . . 15 L HD21 . 50331 2
132 . 2 . 2 15 15 LEU HD22 H 1 0.381 0.000 . 1 . . . . . 15 L HD22 . 50331 2
133 . 2 . 2 15 15 LEU HD23 H 1 0.381 0.000 . 1 . . . . . 15 L HD23 . 50331 2
134 . 2 . 2 15 15 LEU CA C 13 54.917 0.000 . 1 . . . . . 15 L CA . 50331 2
135 . 2 . 2 15 15 LEU CB C 13 45.809 0.182 . 1 . . . . . 15 L CB . 50331 2
136 . 2 . 2 15 15 LEU CD1 C 13 27.371 0.000 . 1 . . . . . 15 L CD1 . 50331 2
137 . 2 . 2 15 15 LEU CD2 C 13 26.410 0.000 . 1 . . . . . 15 L CD2 . 50331 2
138 . 2 . 2 15 15 LEU N N 15 121.348 0.000 . 1 . . . . . 15 L N . 50331 2
139 . 2 . 2 16 16 ASN H H 1 8.146 0.003 . 1 . . . . . 16 N HN . 50331 2
140 . 2 . 2 16 16 ASN HA H 1 4.558 0.008 . 1 . . . . . 16 N HA . 50331 2
141 . 2 . 2 16 16 ASN HB2 H 1 2.632 0.000 . 1 . . . . . 16 N HB2 . 50331 2
142 . 2 . 2 16 16 ASN HB3 H 1 2.632 0.000 . 1 . . . . . 16 N HB3 . 50331 2
143 . 2 . 2 16 16 ASN HD21 H 1 7.754 0.000 . 1 . . . . . 16 N HD21 . 50331 2
144 . 2 . 2 16 16 ASN HD22 H 1 7.052 0.000 . 1 . . . . . 16 N HD22 . 50331 2
145 . 2 . 2 16 16 ASN CA C 13 58.205 0.008 . 1 . . . . . 16 N CA . 50331 2
146 . 2 . 2 16 16 ASN CB C 13 38.808 0.000 . 1 . . . . . 16 N CB . 50331 2
147 . 2 . 2 16 16 ASN N N 15 117.612 0.000 . 1 . . . . . 16 N N . 50331 2
148 . 2 . 2 17 17 PHE H H 1 7.820 0.002 . 1 . . . . . 17 F HN . 50331 2
149 . 2 . 2 17 17 PHE HA H 1 4.651 0.004 . 1 . . . . . 17 F HA . 50331 2
150 . 2 . 2 17 17 PHE HB2 H 1 3.084 0.000 . 1 . . . . . 17 F HB2 . 50331 2
151 . 2 . 2 17 17 PHE HB3 H 1 2.903 0.000 . 1 . . . . . 17 F HB3 . 50331 2
152 . 2 . 2 17 17 PHE CA C 13 60.307 0.013 . 1 . . . . . 17 F CA . 50331 2
153 . 2 . 2 17 17 PHE CB C 13 39.856 0.000 . 1 . . . . . 17 F CB . 50331 2
154 . 2 . 2 17 17 PHE N N 15 119.875 0.000 . 1 . . . . . 17 F N . 50331 2
155 . 2 . 2 18 18 THR H H 1 8.638 0.000 . 1 . . . . . 18 T HN . 50331 2
156 . 2 . 2 18 18 THR HA H 1 4.375 0.008 . 1 . . . . . 18 T HA . 50331 2
157 . 2 . 2 18 18 THR HB H 1 4.263 0.000 . 1 . . . . . 18 T HB . 50331 2
158 . 2 . 2 18 18 THR HG21 H 1 1.185 0.000 . 1 . . . . . 18 T HG21 . 50331 2
159 . 2 . 2 18 18 THR HG22 H 1 1.185 0.000 . 1 . . . . . 18 T HG22 . 50331 2
160 . 2 . 2 18 18 THR HG23 H 1 1.185 0.000 . 1 . . . . . 18 T HG23 . 50331 2
161 . 2 . 2 18 18 THR CA C 13 63.754 0.011 . 1 . . . . . 18 T CA . 50331 2
162 . 2 . 2 18 18 THR CB C 13 69.105 0.000 . 1 . . . . . 18 T CB . 50331 2
163 . 2 . 2 18 18 THR CG2 C 13 22.307 0.000 . 1 . . . . . 18 T CG2 . 50331 2
164 . 2 . 2 18 18 THR N N 15 113.639 0.000 . 1 . . . . . 18 T N . 50331 2
165 . 2 . 2 19 19 GLY H H 1 7.935 0.003 . 1 . . . . . 19 G HN . 50331 2
166 . 2 . 2 19 19 GLY HA2 H 1 3.989 0.003 . 1 . . . . . 19 G HA2 . 50331 2
167 . 2 . 2 19 19 GLY HA3 H 1 3.989 0.000 . 1 . . . . . 19 G HA3 . 50331 2
168 . 2 . 2 19 19 GLY CA C 13 45.700 0.000 . 1 . . . . . 19 G CA . 50331 2
169 . 2 . 2 19 19 GLY N N 15 109.405 0.000 . 1 . . . . . 19 G N . 50331 2
170 . 2 . 2 20 20 MET H H 1 8.129 0.008 . 1 . . . . . 20 M HN . 50331 2
171 . 2 . 2 20 20 MET HA H 1 4.529 0.000 . 1 . . . . . 20 M HA . 50331 2
172 . 2 . 2 20 20 MET HB2 H 1 2.432 0.000 . 1 . . . . . 20 M HB2 . 50331 2
173 . 2 . 2 20 20 MET HB3 H 1 1.755 0.000 . 1 . . . . . 20 M HB3 . 50331 2
174 . 2 . 2 20 20 MET C C 13 173.395 0.000 . 1 . . . . . 20 M C . 50331 2
175 . 2 . 2 20 20 MET CA C 13 52.138 0.042 . 1 . . . . . 20 M CA . 50331 2
176 . 2 . 2 20 20 MET CB C 13 30.141 0.096 . 1 . . . . . 20 M CB . 50331 2
177 . 2 . 2 20 20 MET N N 15 119.873 0.156 . 1 . . . . . 20 M N . 50331 2
178 . 2 . 2 21 21 PRO HA H 1 4.010 0.014 . 1 . . . . . 21 P HA . 50331 2
179 . 2 . 2 21 21 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 21 P HB2 . 50331 2
180 . 2 . 2 21 21 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 21 P HB3 . 50331 2
181 . 2 . 2 21 21 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 21 P HG2 . 50331 2
182 . 2 . 2 21 21 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 21 P HG3 . 50331 2
183 . 2 . 2 21 21 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 21 P HD2 . 50331 2
184 . 2 . 2 21 21 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 21 P HD3 . 50331 2
185 . 2 . 2 21 21 PRO CA C 13 63.154 0.008 . 1 . . . . . 21 P CA . 50331 2
186 . 2 . 2 21 21 PRO CB C 13 32.478 0.000 . 1 . . . . . 21 P CB . 50331 2
187 . 2 . 2 21 21 PRO CG C 13 27.196 0.000 . 1 . . . . . 21 P CG . 50331 2
188 . 2 . 2 21 21 PRO CD C 13 51.425 0.000 . 1 . . . . . 21 P CD . 50331 2
189 . 2 . 2 22 22 PRO HA H 1 4.010 0.014 . 1 . . . . . 22 P HA . 50331 2
190 . 2 . 2 22 22 PRO HB2 H 1 1.840 0.000 . 1 . . . . . 22 P HB2 . 50331 2
191 . 2 . 2 22 22 PRO HB3 H 1 1.840 0.000 . 1 . . . . . 22 P HB3 . 50331 2
192 . 2 . 2 22 22 PRO HG2 H 1 1.397 0.000 . 1 . . . . . 22 P HG2 . 50331 2
193 . 2 . 2 22 22 PRO HG3 H 1 1.397 0.000 . 1 . . . . . 22 P HG3 . 50331 2
194 . 2 . 2 22 22 PRO HD2 H 1 4.297 0.000 . 1 . . . . . 22 P HD2 . 50331 2
195 . 2 . 2 22 22 PRO HD3 H 1 4.297 0.000 . 1 . . . . . 22 P HD3 . 50331 2
196 . 2 . 2 22 22 PRO CA C 13 63.154 0.008 . 1 . . . . . 22 P CA . 50331 2
197 . 2 . 2 22 22 PRO CB C 13 32.478 0.000 . 1 . . . . . 22 P CB . 50331 2
198 . 2 . 2 22 22 PRO CG C 13 27.196 0.000 . 1 . . . . . 22 P CG . 50331 2
199 . 2 . 2 22 22 PRO CD C 13 51.425 0.000 . 1 . . . . . 22 P CD . 50331 2
200 . 2 . 2 23 23 ALA H H 1 8.417 0.000 . 1 . . . . . 23 A HN . 50331 2
201 . 2 . 2 23 23 ALA HA H 1 4.258 0.006 . 1 . . . . . 23 A HA . 50331 2
202 . 2 . 2 23 23 ALA HB1 H 1 1.336 0.000 . 1 . . . . . 23 A HB1 . 50331 2
203 . 2 . 2 23 23 ALA HB2 H 1 1.336 0.000 . 1 . . . . . 23 A HB2 . 50331 2
204 . 2 . 2 23 23 ALA HB3 H 1 1.336 0.000 . 1 . . . . . 23 A HB3 . 50331 2
205 . 2 . 2 23 23 ALA CA C 13 54.727 0.010 . 1 . . . . . 23 A CA . 50331 2
206 . 2 . 2 23 23 ALA CB C 13 19.120 0.000 . 1 . . . . . 23 A CB . 50331 2
207 . 2 . 2 23 23 ALA N N 15 124.630 0.000 . 1 . . . . . 23 A N . 50331 2
208 . 2 . 2 24 24 ASP H H 1 8.263 1.400 . 1 . . . . . 24 D HN . 50331 2
209 . 2 . 2 24 24 ASP HA H 1 4.531 0.000 . 1 . . . . . 24 D HA . 50331 2
210 . 2 . 2 24 24 ASP HB2 H 1 2.719 0.000 . 1 . . . . . 24 D HB2 . 50331 2
211 . 2 . 2 24 24 ASP HB3 H 1 2.634 0.000 . 1 . . . . . 24 D HB3 . 50331 2
212 . 2 . 2 24 24 ASP CA C 13 54.335 0.009 . 1 . . . . . 24 D CA . 50331 2
213 . 2 . 2 24 24 ASP CB C 13 40.467 0.000 . 1 . . . . . 24 D CB . 50331 2
214 . 2 . 2 24 24 ASP N N 15 119.417 0.000 . 1 . . . . . 24 D N . 50331 2
215 . 2 . 2 25 25 GLU H H 1 8.447 0.004 . 1 . . . . . 25 E HN . 50331 2
216 . 2 . 2 25 25 GLU HA H 1 4.289 0.005 . 1 . . . . . 25 E HA . 50331 2
217 . 2 . 2 25 25 GLU HB2 H 1 2.089 0.000 . 1 . . . . . 25 E HB2 . 50331 2
218 . 2 . 2 25 25 GLU HB3 H 1 1.908 0.000 . 1 . . . . . 25 E HB3 . 50331 2
219 . 2 . 2 25 25 GLU HG2 H 1 2.270 0.000 . 1 . . . . . 25 E HG2 . 50331 2
220 . 2 . 2 25 25 GLU HG3 H 1 2.270 0.000 . 1 . . . . . 25 E HG3 . 50331 2
221 . 2 . 2 25 25 GLU CA C 13 55.905 0.009 . 1 . . . . . 25 E CA . 50331 2
222 . 2 . 2 25 25 GLU CB C 13 32.129 0.000 . 1 . . . . . 25 E CB . 50331 2
223 . 2 . 2 25 25 GLU CG C 13 39.201 0.000 . 1 . . . . . 25 E CG . 50331 2
224 . 2 . 2 25 25 GLU N N 15 120.327 0.000 . 1 . . . . . 25 E N . 50331 2
225 . 2 . 2 26 26 ASP H H 1 8.324 1.400 . 1 . . . . . 26 D HN . 50331 2
226 . 2 . 2 26 26 ASP HA H 1 4.560 0.000 . 1 . . . . . 26 D HA . 50331 2
227 . 2 . 2 26 26 ASP HB2 H 1 2.570 0.000 . 1 . . . . . 26 D HB2 . 50331 2
228 . 2 . 2 26 26 ASP HB3 H 1 2.70 0.000 . 1 . . . . . 26 D HB3 . 50331 2
229 . 2 . 2 26 26 ASP CA C 13 54.335 0.009 . 1 . . . . . 26 D CA . 50331 2
230 . 2 . 2 26 26 ASP CB C 13 40.467 0.000 . 1 . . . . . 26 D CB . 50331 2
231 . 2 . 2 26 26 ASP N N 15 120.548 0.000 . 1 . . . . . 26 D N . 50331 2
232 . 2 . 2 27 27 TYR H H 1 9.003 0.000 . 1 . . . . . 27 Y HN . 50331 2
233 . 2 . 2 27 27 TYR HA H 1 4.560 0.003 . 1 . . . . . 27 Y HA . 50331 2
234 . 2 . 2 27 27 TYR HB2 H 1 2.570 0.000 . 1 . . . . . 27 Y HB2 . 50331 2
235 . 2 . 2 27 27 TYR HB3 H 1 2.570 0.000 . 1 . . . . . 27 Y HB3 . 50331 2
236 . 2 . 2 27 27 TYR CA C 13 59.712 0.004 . 1 . . . . . 27 Y CA . 50331 2
237 . 2 . 2 27 27 TYR CB C 13 40.947 0.000 . 1 . . . . . 27 Y CB . 50331 2
238 . 2 . 2 27 27 TYR N N 15 120.095 0.000 . 1 . . . . . 27 Y N . 50331 2
239 . 2 . 2 28 28 SER H H 1 8.024 0.000 . 1 . . . . . 28 S HN . 50331 2
240 . 2 . 2 28 28 SER HA H 1 4.740 0.000 . 1 . . . . . 28 S HA . 50331 2
241 . 2 . 2 28 28 SER HB2 H 1 3.778 0.032 . 1 . . . . . 28 S HB2 . 50331 2
242 . 2 . 2 28 28 SER HB3 H 1 3.856 0.032 . 1 . . . . . 28 S HB3 . 50331 2
243 . 2 . 2 28 28 SER CA C 13 59.283 0.000 . 1 . . . . . 28 S CA . 50331 2
244 . 2 . 2 28 28 SER CB C 13 65.555 0.021 . 1 . . . . . 28 S CB . 50331 2
245 . 2 . 2 28 28 SER N N 15 119.987 0.000 . 1 . . . . . 28 S N . 50331 2
246 . 2 . 2 29 29 PRO HA H 1 4.753 0.011 . 1 . . . . . 29 P HA . 50331 2
247 . 2 . 2 29 29 PRO HB2 H 1 0.997 0.000 . 1 . . . . . 29 P HB2 . 50331 2
248 . 2 . 2 29 29 PRO HB3 H 1 0.997 0.000 . 1 . . . . . 29 P HB3 . 50331 2
249 . 2 . 2 29 29 PRO HG2 H 1 1.348 0.000 . 1 . . . . . 29 P HG2 . 50331 2
250 . 2 . 2 29 29 PRO HG3 H 1 1.680 0.000 . 1 . . . . . 29 P HG3 . 50331 2
251 . 2 . 2 29 29 PRO HD2 H 1 3.460 0.000 . 1 . . . . . 29 P HD2 . 50331 2
252 . 2 . 2 29 29 PRO HD3 H 1 3.460 0.000 . 1 . . . . . 29 P HD3 . 50331 2
253 . 2 . 2 29 29 PRO CA C 13 61.640 0.000 . 1 . . . . . 29 P CA . 50331 2
254 . 2 . 2 29 29 PRO CB C 13 31.780 0.000 . 1 . . . . . 29 P CB . 50331 2
255 . 2 . 2 29 29 PRO CG C 13 26.847 0.000 . 1 . . . . . 29 P CG . 50331 2
256 . 2 . 2 29 29 PRO CD C 13 50.202 0.000 . 1 . . . . . 29 P CD . 50331 2
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