data_5961
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5961
_Entry.Title
;
Binding site structure of one LRP/RAP complex - implications for a common
ligand/receptor binding motif
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-09-30
_Entry.Accession_date 2003-10-01
_Entry.Last_release_date 2003-10-01
_Entry.Original_release_date 2003-10-01
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_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 Gitte Jensen . A. . . 5961
2 Olav Andersen . M. . . 5961
3 Alexandre Bonvin . M.J.J. . . 5961
4 Ida Bjerrum-Bohr . . . . 5961
5 Michael Etzeroth . . . . 5961
6 Hans Thoegersen . C. . . 5961
7 Flemming Poulsen . M. . . 5961
8 Birthe Kragelund . B. . . 5961
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 5961
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'15N chemical shifts' 80 5961
'1H chemical shifts' 436 5961
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 . . 2007-03-22 . original BMRB . 5961
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2FYJ 'BMRB Entry Tracking System' 5961
PDB 2FYL 'BMRB Entry Tracking System' 5961
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5961
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 16938309
_Citation.Full_citation .
_Citation.Title
;
Binding site structure of one LRP-RAP complex: implications for a
common ligand-receptor binding motif
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Mol. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 362
_Citation.Journal_issue 4
_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 700
_Citation.Page_last 716
_Citation.Year 2006
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Gitte Jensen . A. . . 5961 1
2 Olav Andersen . M. . . 5961 1
3 Alexandre Bonvin . M.J.J. . . 5961 1
4 Ida Bjerrum-Bohr . . . . 5961 1
5 Michael Etzerodt . . . . 5961 1
6 Hans Thoegersen . C. . . 5961 1
7 C. O'Shea . . . . 5961 1
8 Flemming Poulsen . M. . . 5961 1
9 Birthe Kragelund . B. . . 5961 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
CR56 5961 1
HADDOCK 5961 1
NMR 5961 1
RAP 5961 1
receptor 5961 1
'recognition helix' 5961 1
stop_
save_
save_reference_1
_Citation.Sf_category citations
_Citation.Sf_framecode reference_1
_Citation.Entry_ID 5961
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 10747921
_Citation.Full_citation
;
Andersen OM, Christensen LL, Christensen PA, Sorensen ES, Jacobsen C, Moestrup
SK, Etzerodt M, Thogersen HC. Identification of the minimal functional unit in
the low density lipoprotein receptor-related protein for binding the
receptor-associated protein (RAP). A conserved acidic residue in the
complement-type repeats is important for recognition of RAP.
J Biol Chem. 2000 Jul 14;275(28):21017-24.
;
_Citation.Title
;
Identification of the minimal functional unit in the low density lipoprotein receptor-related protein for binding the receptor-associated protein (RAP). A conserved acidic residue in the complement-type repeats is important for recognition of RAP.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Chem.'
_Citation.Journal_name_full 'The Journal of biological chemistry'
_Citation.Journal_volume 275
_Citation.Journal_issue 28
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0021-9258
_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 21017
_Citation.Page_last 21024
_Citation.Year 2000
_Citation.Details
;
The low density lipoprotein receptor-related protein (LRP), a member of the low
density lipoprotein receptor family, mediates the internalization of a diverse
set of ligands. The ligand binding sites are located in different regions of
clusters consisting of approximately 40 residues, cysteine-rich complement-type
repeats (CRs). The 39-40-kDa receptor-associated protein, a folding
chaperone/escort protein required for efficient transport of functional LRP to
the cell surface, is an antagonist of all identified ligands. To analyze the
multisite inhibition by RAP in ligand binding of LRP, we have used an
Escherichia coli expression system to produce fragments of the entire second
ligand binding cluster of LRP (CR3-10). By ligand affinity chromatography and
surface plasmon resonance analysis, we show that RAP binds to all two-repeat
modules except CR910. CR10 differs from other repeats in cluster II by not
containing a surface-exposed conserved acidic residue between Cys(IV) and
Cys(V). By site-directed mutagenesis and ligand competition analysis, we
provide evidence for a crucial importance of this conserved residue for RAP
binding. We provide experimental evidence showing that two adjacent
complement-type repeats, both containing a conserved acidic residue, represent
a minimal unit required for efficient binding to RAP.
;
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 O.M. Andersen O. M. . . 5961 2
2 L.L. Christensen L. L. . . 5961 2
3 P.A. Christensen P. A. . . 5961 2
4 E.S. Sorensen E. S. . . 5961 2
5 C. Jacobsen C. . . . 5961 2
6 S.K. Moestrup S. K. . . 5961 2
7 M. Etzerodt M. . . . 5961 2
8 H.C. Thogersen H. C. . . 5961 2
stop_
save_
save_reference_2
_Citation.Sf_category citations
_Citation.Sf_framecode reference_2
_Citation.Entry_ID 5961
_Citation.ID 3
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 9207124
_Citation.Full_citation
;
The solution structure of the N-terminal domain of alpha2-macroglobulin
receptor-associated protein.
Proc Natl Acad Sci U S A. 1997 Jul 8;94(14):7521-5.
;
_Citation.Title
;
The solution structure of the N-terminal domain of alpha2-macroglobulin receptor-associated protein.
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.'
_Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America'
_Citation.Journal_volume 94
_Citation.Journal_issue 14
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0027-8424
_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 7521
_Citation.Page_last 7525
_Citation.Year 1997
_Citation.Details
;
The three-dimensional structure of the N-terminal domain (residues 18-112) of
alpha2-macroglobulin receptor-associated protein (RAP) has been determined by
NMR spectroscopy. The structure consists of three helices composed of residues
23-34, 39-65, and 73-88. The three helices are arranged in an up-down-up
antiparallel topology. The C-terminal 20 residues were shown not to be in a
well defined conformation. A structural model for the binding of RAP to the
family of low-density lipoprotein receptors is proposed. It defines a role in
binding for both the unordered C terminus and the structural scaffold of the
core structure. Pathogenic epitopes for the rat disease Heymann nephritis, an
experimental model of human membranous glomerulonephritis, have been identified
in RAP and in the large endocytic receptor gp330/megalin. Here we provide the
three-dimensional structure of the pathogenic epitope in RAP. The amino acid
residues known to form the epitope are in a helix-loop-helix conformation, and
from the structure it is possible to rationalize the published results obtained
from studies of fragments of the N-terminal domain.
;
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 P.R. Nielsen P. R. . . 5961 3
2 L. Ellgaard L. . . . 5961 3
3 M. Etzerodt M. . . . 5961 3
4 H.C. Thogersen H. C. . . 5961 3
5 F.M. Poulsen F. M. . . 5961 3
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_CR56
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_CR56
_Assembly.Entry_ID 5961
_Assembly.ID 1
_Assembly.Name 'complement type repeats 5 and 6 from LRP'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'all disulfide bound'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 5961 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 CR56 1 $CR56 . . . native . . . . . 5961 1
2 'CALCIUM (II) ION, 1' 2 $CA . . . native . . . . . 5961 1
3 'CALCIUM (II) ION, 2' 2 $CA . . . native . . . . . 5961 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 5 5 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 5961 1
2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 5961 1
3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 5961 1
4 disulfide single . 1 . 1 CYS 45 45 SG . 1 . 1 CYS 58 58 SG . . . . . . . . . . . . 5961 1
5 disulfide single . 1 . 1 CYS 53 53 SG . 1 . 1 CYS 71 71 SG . . . . . . . . . . . . 5961 1
6 disulfide single . 1 . 1 CYS 65 65 SG . 1 . 1 CYS 80 80 SG . . . . . . . . . . . . 5961 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
CR56 abbreviation 5961 1
'complement type repeats 5 and 6 from LRP' system 5961 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'LRP receptor unit' 5961 1
'ligand binding repeat' 5961 1
'minimal binding unit' 5961 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_CR56
_Entity.Sf_category entity
_Entity.Sf_framecode CR56
_Entity.Entry_ID 5961
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'complement type repeats 5 and 6'
_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
;
SARTCPPNQFSCASGRCIPI
SWTCDLDDDCGDRSDESASC
AYPTCFPLTQFTCNNGRCIN
INWRCDNDNDCGDNSDEAGC
SH
;
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 82
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all disulfide bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 8938.61
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details 'CR56 binds two Ca2+ ions.'
_Entity.DB_query_date 2008-08-19
_Entity.DB_query_revised_last_date 2008-08-19
loop_
_Entity_db_link.Ordinal
_Entity_db_link.Author_supplied
_Entity_db_link.Database_code
_Entity_db_link.Accession_code
_Entity_db_link.Entry_mol_code
_Entity_db_link.Entry_mol_name
_Entity_db_link.Entry_experimental_method
_Entity_db_link.Entry_structure_resolution
_Entity_db_link.Entry_relation_type
_Entity_db_link.Entry_details
_Entity_db_link.Chimera_segment_ID
_Entity_db_link.Seq_query_to_submitted_percent
_Entity_db_link.Seq_subject_length
_Entity_db_link.Seq_identity
_Entity_db_link.Seq_positive
_Entity_db_link.Seq_homology_expectation_val
_Entity_db_link.Seq_align_begin
_Entity_db_link.Seq_align_end
_Entity_db_link.Seq_difference_details
_Entity_db_link.Seq_alignment_details
_Entity_db_link.Entry_ID
_Entity_db_link.Entity_ID
1 no PDB 2FYJ . 'Nmr Solution Structure Of Calcium-Loaded Lrp Double Module' . . . . . 100.00 82 100.00 100.00 3.47e-39 . . . . 5961 1
2 no PDB 2FYL . 'Haddock Model Of The Complex Between Double Module Of Lrp, Cr56, And First Domain Of Receptor Associated Protein, Rap- D1' . . . . . 100.00 82 100.00 100.00 3.47e-39 . . . . 5961 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
CR56 abbreviation 5961 1
'complement type repeats 5 and 6' common 5961 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 932 SER . 5961 1
2 933 ALA . 5961 1
3 934 ARG . 5961 1
4 935 THR . 5961 1
5 936 CYS . 5961 1
6 937 PRO . 5961 1
7 938 PRO . 5961 1
8 939 ASN . 5961 1
9 940 GLN . 5961 1
10 941 PHE . 5961 1
11 942 SER . 5961 1
12 943 CYS . 5961 1
13 944 ALA . 5961 1
14 945 SER . 5961 1
15 946 GLY . 5961 1
16 947 ARG . 5961 1
17 948 CYS . 5961 1
18 949 ILE . 5961 1
19 950 PRO . 5961 1
20 951 ILE . 5961 1
21 952 SER . 5961 1
22 953 TRP . 5961 1
23 954 THR . 5961 1
24 955 CYS . 5961 1
25 956 ASP . 5961 1
26 957 LEU . 5961 1
27 958 ASP . 5961 1
28 959 ASP . 5961 1
29 960 ASP . 5961 1
30 961 CYS . 5961 1
31 962 GLY . 5961 1
32 963 ASP . 5961 1
33 964 ARG . 5961 1
34 965 SER . 5961 1
35 966 ASP . 5961 1
36 967 GLU . 5961 1
37 968 SER . 5961 1
38 969 ALA . 5961 1
39 970 SER . 5961 1
40 971 CYS . 5961 1
41 972 ALA . 5961 1
42 973 TYR . 5961 1
43 974 PRO . 5961 1
44 975 THR . 5961 1
45 976 CYS . 5961 1
46 977 PHE . 5961 1
47 978 PRO . 5961 1
48 979 LEU . 5961 1
49 980 THR . 5961 1
50 981 GLN . 5961 1
51 982 PHE . 5961 1
52 983 THR . 5961 1
53 984 CYS . 5961 1
54 985 ASN . 5961 1
55 986 ASN . 5961 1
56 987 GLY . 5961 1
57 988 ARG . 5961 1
58 989 CYS . 5961 1
59 990 ILE . 5961 1
60 991 ASN . 5961 1
61 992 ILE . 5961 1
62 993 ASN . 5961 1
63 994 TRP . 5961 1
64 995 ARG . 5961 1
65 996 CYS . 5961 1
66 997 ASP . 5961 1
67 998 ASN . 5961 1
68 999 ASP . 5961 1
69 1000 ASN . 5961 1
70 1001 ASP . 5961 1
71 1002 CYS . 5961 1
72 1003 GLY . 5961 1
73 1004 ASP . 5961 1
74 1005 ASN . 5961 1
75 1006 SER . 5961 1
76 1007 ASP . 5961 1
77 1008 GLU . 5961 1
78 1009 ALA . 5961 1
79 1010 GLY . 5961 1
80 1011 CYS . 5961 1
81 1012 SER . 5961 1
82 1013 HIS . 5961 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 5961 1
. ALA 2 2 5961 1
. ARG 3 3 5961 1
. THR 4 4 5961 1
. CYS 5 5 5961 1
. PRO 6 6 5961 1
. PRO 7 7 5961 1
. ASN 8 8 5961 1
. GLN 9 9 5961 1
. PHE 10 10 5961 1
. SER 11 11 5961 1
. CYS 12 12 5961 1
. ALA 13 13 5961 1
. SER 14 14 5961 1
. GLY 15 15 5961 1
. ARG 16 16 5961 1
. CYS 17 17 5961 1
. ILE 18 18 5961 1
. PRO 19 19 5961 1
. ILE 20 20 5961 1
. SER 21 21 5961 1
. TRP 22 22 5961 1
. THR 23 23 5961 1
. CYS 24 24 5961 1
. ASP 25 25 5961 1
. LEU 26 26 5961 1
. ASP 27 27 5961 1
. ASP 28 28 5961 1
. ASP 29 29 5961 1
. CYS 30 30 5961 1
. GLY 31 31 5961 1
. ASP 32 32 5961 1
. ARG 33 33 5961 1
. SER 34 34 5961 1
. ASP 35 35 5961 1
. GLU 36 36 5961 1
. SER 37 37 5961 1
. ALA 38 38 5961 1
. SER 39 39 5961 1
. CYS 40 40 5961 1
. ALA 41 41 5961 1
. TYR 42 42 5961 1
. PRO 43 43 5961 1
. THR 44 44 5961 1
. CYS 45 45 5961 1
. PHE 46 46 5961 1
. PRO 47 47 5961 1
. LEU 48 48 5961 1
. THR 49 49 5961 1
. GLN 50 50 5961 1
. PHE 51 51 5961 1
. THR 52 52 5961 1
. CYS 53 53 5961 1
. ASN 54 54 5961 1
. ASN 55 55 5961 1
. GLY 56 56 5961 1
. ARG 57 57 5961 1
. CYS 58 58 5961 1
. ILE 59 59 5961 1
. ASN 60 60 5961 1
. ILE 61 61 5961 1
. ASN 62 62 5961 1
. TRP 63 63 5961 1
. ARG 64 64 5961 1
. CYS 65 65 5961 1
. ASP 66 66 5961 1
. ASN 67 67 5961 1
. ASP 68 68 5961 1
. ASN 69 69 5961 1
. ASP 70 70 5961 1
. CYS 71 71 5961 1
. GLY 72 72 5961 1
. ASP 73 73 5961 1
. ASN 74 74 5961 1
. SER 75 75 5961 1
. ASP 76 76 5961 1
. GLU 77 77 5961 1
. ALA 78 78 5961 1
. GLY 79 79 5961 1
. CYS 80 80 5961 1
. SER 81 81 5961 1
. HIS 82 82 5961 1
stop_
save_
save_CA
_Entity.Sf_category entity
_Entity.Sf_framecode CA
_Entity.Entry_ID 5961
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name CA
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_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 .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID CA
_Entity.Nonpolymer_comp_label $chem_comp_CA
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . CA . 5961 2
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 5961
_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 $CR56 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5961 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 5961
_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 $CR56 . 'recombinant technology' 'Escherichis coli' 'Escherichis coli' . . Escherichis coli BL21(DE3) . . . . . pT7 . . . 5961 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_CA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CA
_Chem_comp.Entry_ID 5961
_Chem_comp.ID CA
_Chem_comp.Provenance PDB
_Chem_comp.Name 'CALCIUM ION'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code CA
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code CA
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 2
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula Ca
_Chem_comp.Formula_weight 40.078
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 10:35:28 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5961 CA
InChI=1S/Ca/q+2 InChI InChI 1.03 5961 CA
[Ca++] SMILES CACTVS 3.341 5961 CA
[Ca++] SMILES_CANONICAL CACTVS 3.341 5961 CA
[Ca+2] SMILES ACDLabs 10.04 5961 CA
[Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5961 CA
[Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5961 CA
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5961 CA
'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5961 CA
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5961 CA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 5961
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'complement type repeats 5 and 6' . . . 1 $CR56 . . 0.5 . . mM . . . . 5961 1
2 CaCl2 . . . . . . . 10 . . mM . . . . 5961 1
3 MgCl2 . . . . . . . 1 . . mM . . . . 5961 1
4 NaCl . . . . . . . 100 . . mM . . . . 5961 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 5961
_Sample.ID 2
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'complement type repeats 5 and 6' '[U-99% 15N]' . . 1 $CR56 . . 0.5 . . mM . . . . 5961 2
2 CaCl2 . . . . . . . 10 . . mM . . . . 5961 2
3 MgCl2 . . . . . . . 1 . . mM . . . . 5961 2
4 NaCl . . . . . . . 100 . . mM . . . . 5961 2
stop_
save_
#######################
# Sample conditions #
#######################
save_conditions
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode conditions
_Sample_condition_list.Entry_ID 5961
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.0 0.1 pH 5961 1
temperature 298 1 K 5961 1
stop_
save_
############################
# Computer software used #
############################
save_PRONTO
_Software.Sf_category software
_Software.Sf_framecode PRONTO
_Software.Entry_ID 5961
_Software.ID 1
_Software.Type .
_Software.Name PRONTO
_Software.Version 20020517
_Software.DOI .
_Software.Details
;
'Carlsberg A/S'
Gamle Carlsberg Vej 10, DK-2500 Valby
mk@crc.dk
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'assignment tool' 5961 1
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 5961
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UNITY
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 5961
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UNITY
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5961
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer_1 Varian UNITY . 750 . . . 5961 1
2 NMR_spectrometer_2 Varian UNITY . 800 . . . 5961 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 5961
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 DQF-COSY . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1
2 NOESY . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1
3 TOCSY . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1
4 15N-HSQC . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1
5 15N-NOESY-HSQC . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1
6 15N-TOCSY-HSQC . . . . . . . . . . . . . . . . 1 $conditions . . . . . . . . . . . . . . . . . . . . . 5961 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5961
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5961 1
N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.10132905 . . . . . 5961 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_chemical_shift_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_1
_Assigned_chem_shift_list.Entry_ID 5961
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $conditions
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_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 DQF-COSY . . . 5961 1
2 NOESY . . . 5961 1
3 TOCSY . . . 5961 1
4 15N-HSQC . . . 5961 1
5 15N-NOESY-HSQC . . . 5961 1
6 15N-TOCSY-HSQC . . . 5961 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 SER H H 1 7.80 . . 1 . . . . . . . . . 5961 1
2 . 1 1 1 1 SER HA H 1 4.44 . . 1 . . . . . . . . . 5961 1
3 . 1 1 1 1 SER HB2 H 1 2.94 . . 2 . . . . . . . . . 5961 1
4 . 1 1 1 1 SER HB3 H 1 2.79 . . 2 . . . . . . . . . 5961 1
5 . 1 1 1 1 SER N N 15 118.41 . . 1 . . . . . . . . . 5961 1
6 . 1 1 2 2 ALA HB1 H 1 1.34 . . 1 . . . . . . . . . 5961 1
7 . 1 1 2 2 ALA HB2 H 1 1.34 . . 1 . . . . . . . . . 5961 1
8 . 1 1 2 2 ALA HB3 H 1 1.34 . . 1 . . . . . . . . . 5961 1
9 . 1 1 2 2 ALA HA H 1 4.28 . . 1 . . . . . . . . . 5961 1
10 . 1 1 3 3 ARG H H 1 8.39 . . 1 . . . . . . . . . 5961 1
11 . 1 1 3 3 ARG HA H 1 4.39 . . 1 . . . . . . . . . 5961 1
12 . 1 1 3 3 ARG HB3 H 1 1.82 . . 2 . . . . . . . . . 5961 1
13 . 1 1 3 3 ARG HB2 H 1 1.71 . . 2 . . . . . . . . . 5961 1
14 . 1 1 3 3 ARG HG2 H 1 1.56 . . 2 . . . . . . . . . 5961 1
15 . 1 1 3 3 ARG HD2 H 1 3.13 . . 2 . . . . . . . . . 5961 1
16 . 1 1 3 3 ARG N N 15 120.65 . . 1 . . . . . . . . . 5961 1
17 . 1 1 4 4 THR H H 1 8.14 . . 1 . . . . . . . . . 5961 1
18 . 1 1 4 4 THR HA H 1 4.28 . . 1 . . . . . . . . . 5961 1
19 . 1 1 4 4 THR HG21 H 1 1.13 . . 1 . . . . . . . . . 5961 1
20 . 1 1 4 4 THR HG22 H 1 1.13 . . 1 . . . . . . . . . 5961 1
21 . 1 1 4 4 THR HG23 H 1 1.13 . . 1 . . . . . . . . . 5961 1
22 . 1 1 4 4 THR HB H 1 4.10 . . 1 . . . . . . . . . 5961 1
23 . 1 1 4 4 THR N N 15 115.81 . . 1 . . . . . . . . . 5961 1
24 . 1 1 5 5 CYS H H 1 8.38 . . 1 . . . . . . . . . 5961 1
25 . 1 1 5 5 CYS HA H 1 5.06 . . 1 . . . . . . . . . 5961 1
26 . 1 1 5 5 CYS HB3 H 1 2.42 . . 2 . . . . . . . . . 5961 1
27 . 1 1 5 5 CYS HB2 H 1 2.84 . . 2 . . . . . . . . . 5961 1
28 . 1 1 5 5 CYS N N 15 122.35 . . 1 . . . . . . . . . 5961 1
29 . 1 1 6 6 PRO HG2 H 1 1.92 . . 2 . . . . . . . . . 5961 1
30 . 1 1 6 6 PRO HB3 H 1 1.67 . . 2 . . . . . . . . . 5961 1
31 . 1 1 6 6 PRO HB2 H 1 2.44 . . 2 . . . . . . . . . 5961 1
32 . 1 1 6 6 PRO HD3 H 1 3.41 . . 2 . . . . . . . . . 5961 1
33 . 1 1 6 6 PRO HD2 H 1 3.84 . . 2 . . . . . . . . . 5961 1
34 . 1 1 6 6 PRO HG3 H 1 1.86 . . 2 . . . . . . . . . 5961 1
35 . 1 1 7 7 PRO HD3 H 1 3.54 . . 2 . . . . . . . . . 5961 1
36 . 1 1 7 7 PRO HG3 H 1 1.97 . . 2 . . . . . . . . . 5961 1
37 . 1 1 7 7 PRO HB3 H 1 1.82 . . 2 . . . . . . . . . 5961 1
38 . 1 1 7 7 PRO HB2 H 1 2.30 . . 2 . . . . . . . . . 5961 1
39 . 1 1 7 7 PRO HA H 1 4.30 . . 1 . . . . . . . . . 5961 1
40 . 1 1 7 7 PRO HG2 H 1 2.02 . . 2 . . . . . . . . . 5961 1
41 . 1 1 7 7 PRO HD2 H 1 3.74 . . 2 . . . . . . . . . 5961 1
42 . 1 1 8 8 ASN HA H 1 4.42 . . 1 . . . . . . . . . 5961 1
43 . 1 1 8 8 ASN HB2 H 1 3.08 . . 2 . . . . . . . . . 5961 1
44 . 1 1 8 8 ASN HB3 H 1 2.89 . . 2 . . . . . . . . . 5961 1
45 . 1 1 8 8 ASN HD22 H 1 6.87 . . 2 . . . . . . . . . 5961 1
46 . 1 1 8 8 ASN HD21 H 1 7.53 . . 2 . . . . . . . . . 5961 1
47 . 1 1 8 8 ASN ND2 N 15 113.05 . . 1 . . . . . . . . . 5961 1
48 . 1 1 8 8 ASN H H 1 7.53 . . 1 . . . . . . . . . 5961 1
49 . 1 1 9 9 GLN HB3 H 1 1.77 . . 2 . . . . . . . . . 5961 1
50 . 1 1 9 9 GLN HB2 H 1 2.12 . . 2 . . . . . . . . . 5961 1
51 . 1 1 9 9 GLN H H 1 7.86 . . 1 . . . . . . . . . 5961 1
52 . 1 1 9 9 GLN HA H 1 4.79 . . 1 . . . . . . . . . 5961 1
53 . 1 1 9 9 GLN N N 15 118.12 . . 1 . . . . . . . . . 5961 1
54 . 1 1 9 9 GLN HE22 H 1 6.31 . . 2 . . . . . . . . . 5961 1
55 . 1 1 9 9 GLN HE21 H 1 7.04 . . 2 . . . . . . . . . 5961 1
56 . 1 1 9 9 GLN NE2 N 15 108.09 . . 1 . . . . . . . . . 5961 1
57 . 1 1 9 9 GLN HG3 H 1 1.85 . . 2 . . . . . . . . . 5961 1
58 . 1 1 9 9 GLN HG2 H 1 2.43 . . 2 . . . . . . . . . 5961 1
59 . 1 1 10 10 PHE H H 1 9.73 . . 1 . . . . . . . . . 5961 1
60 . 1 1 10 10 PHE N N 15 123.55 . . 1 . . . . . . . . . 5961 1
61 . 1 1 10 10 PHE HA H 1 4.57 . . 1 . . . . . . . . . 5961 1
62 . 1 1 10 10 PHE HB3 H 1 2.66 . . 2 . . . . . . . . . 5961 1
63 . 1 1 10 10 PHE HB2 H 1 2.73 . . 2 . . . . . . . . . 5961 1
64 . 1 1 10 10 PHE HE1 H 1 7.28 . . 3 . . . . . . . . . 5961 1
65 . 1 1 10 10 PHE HD1 H 1 7.04 . . 3 . . . . . . . . . 5961 1
66 . 1 1 10 10 PHE HZ H 1 7.32 . . 1 . . . . . . . . . 5961 1
67 . 1 1 11 11 SER H H 1 7.57 . . 1 . . . . . . . . . 5961 1
68 . 1 1 11 11 SER HA H 1 4.59 . . 1 . . . . . . . . . 5961 1
69 . 1 1 11 11 SER N N 15 120.78 . . 1 . . . . . . . . . 5961 1
70 . 1 1 11 11 SER HB3 H 1 3.45 . . 2 . . . . . . . . . 5961 1
71 . 1 1 11 11 SER HB2 H 1 3.52 . . 2 . . . . . . . . . 5961 1
72 . 1 1 12 12 CYS H H 1 8.70 . . 1 . . . . . . . . . 5961 1
73 . 1 1 12 12 CYS HA H 1 4.61 . . 1 . . . . . . . . . 5961 1
74 . 1 1 12 12 CYS N N 15 125.71 . . 1 . . . . . . . . . 5961 1
75 . 1 1 12 12 CYS HB3 H 1 3.10 . . 2 . . . . . . . . . 5961 1
76 . 1 1 12 12 CYS HB2 H 1 3.49 . . 2 . . . . . . . . . 5961 1
77 . 1 1 13 13 ALA H H 1 9.16 . . 1 . . . . . . . . . 5961 1
78 . 1 1 13 13 ALA HA H 1 4.05 . . 1 . . . . . . . . . 5961 1
79 . 1 1 13 13 ALA HB1 H 1 1.55 . . 1 . . . . . . . . . 5961 1
80 . 1 1 13 13 ALA HB2 H 1 1.55 . . 1 . . . . . . . . . 5961 1
81 . 1 1 13 13 ALA HB3 H 1 1.55 . . 1 . . . . . . . . . 5961 1
82 . 1 1 13 13 ALA N N 15 129.85 . . 1 . . . . . . . . . 5961 1
83 . 1 1 14 14 SER HB3 H 1 3.48 . . 2 . . . . . . . . . 5961 1
84 . 1 1 14 14 SER H H 1 7.98 . . 1 . . . . . . . . . 5961 1
85 . 1 1 14 14 SER HA H 1 4.21 . . 1 . . . . . . . . . 5961 1
86 . 1 1 14 14 SER N N 15 110.32 . . 1 . . . . . . . . . 5961 1
87 . 1 1 14 14 SER HB2 H 1 3.91 . . 2 . . . . . . . . . 5961 1
88 . 1 1 15 15 GLY H H 1 7.86 . . 1 . . . . . . . . . 5961 1
89 . 1 1 15 15 GLY HA2 H 1 4.41 . . 2 . . . . . . . . . 5961 1
90 . 1 1 15 15 GLY N N 15 110.80 . . 1 . . . . . . . . . 5961 1
91 . 1 1 15 15 GLY HA3 H 1 3.49 . . 2 . . . . . . . . . 5961 1
92 . 1 1 16 16 ARG H H 1 7.15 . . 1 . . . . . . . . . 5961 1
93 . 1 1 16 16 ARG HA H 1 4.16 . . 1 . . . . . . . . . 5961 1
94 . 1 1 16 16 ARG N N 15 120.87 . . 1 . . . . . . . . . 5961 1
95 . 1 1 16 16 ARG HB2 H 1 1.64 . . 2 . . . . . . . . . 5961 1
96 . 1 1 16 16 ARG HG2 H 1 1.71 . . 2 . . . . . . . . . 5961 1
97 . 1 1 16 16 ARG HB3 H 1 1.81 . . 2 . . . . . . . . . 5961 1
98 . 1 1 16 16 ARG HD2 H 1 3.22 . . 2 . . . . . . . . . 5961 1
99 . 1 1 17 17 CYS H H 1 8.52 . . 1 . . . . . . . . . 5961 1
100 . 1 1 17 17 CYS HB3 H 1 2.72 . . 2 . . . . . . . . . 5961 1
101 . 1 1 17 17 CYS HB2 H 1 3.15 . . 2 . . . . . . . . . 5961 1
102 . 1 1 17 17 CYS HA H 1 5.57 . . 1 . . . . . . . . . 5961 1
103 . 1 1 17 17 CYS N N 15 124.01 . . 1 . . . . . . . . . 5961 1
104 . 1 1 18 18 ILE HB H 1 1.86 . . 1 . . . . . . . . . 5961 1
105 . 1 1 18 18 ILE HG21 H 1 0.95 . . 1 . . . . . . . . . 5961 1
106 . 1 1 18 18 ILE HG22 H 1 0.95 . . 1 . . . . . . . . . 5961 1
107 . 1 1 18 18 ILE HG23 H 1 0.95 . . 1 . . . . . . . . . 5961 1
108 . 1 1 18 18 ILE HG13 H 1 1.33 . . 2 . . . . . . . . . 5961 1
109 . 1 1 18 18 ILE HG12 H 1 1.56 . . 2 . . . . . . . . . 5961 1
110 . 1 1 18 18 ILE HD11 H 1 0.98 . . 1 . . . . . . . . . 5961 1
111 . 1 1 18 18 ILE HD12 H 1 0.98 . . 1 . . . . . . . . . 5961 1
112 . 1 1 18 18 ILE HD13 H 1 0.98 . . 1 . . . . . . . . . 5961 1
113 . 1 1 18 18 ILE H H 1 8.94 . . 1 . . . . . . . . . 5961 1
114 . 1 1 18 18 ILE N N 15 116.83 . . 1 . . . . . . . . . 5961 1
115 . 1 1 18 18 ILE HA H 1 4.60 . . 1 . . . . . . . . . 5961 1
116 . 1 1 19 19 PRO HB2 H 1 1.99 . . 2 . . . . . . . . . 5961 1
117 . 1 1 19 19 PRO HB3 H 1 0.74 . . 2 . . . . . . . . . 5961 1
118 . 1 1 19 19 PRO HA H 1 4.11 . . 1 . . . . . . . . . 5961 1
119 . 1 1 20 20 ILE HA H 1 3.84 . . 1 . . . . . . . . . 5961 1
120 . 1 1 20 20 ILE HG13 H 1 1.24 . . 2 . . . . . . . . . 5961 1
121 . 1 1 20 20 ILE HG12 H 1 1.39 . . 2 . . . . . . . . . 5961 1
122 . 1 1 20 20 ILE HG21 H 1 0.89 . . 1 . . . . . . . . . 5961 1
123 . 1 1 20 20 ILE HG22 H 1 0.89 . . 1 . . . . . . . . . 5961 1
124 . 1 1 20 20 ILE HG23 H 1 0.89 . . 1 . . . . . . . . . 5961 1
125 . 1 1 20 20 ILE H H 1 7.98 . . 1 . . . . . . . . . 5961 1
126 . 1 1 20 20 ILE N N 15 123.90 . . 1 . . . . . . . . . 5961 1
127 . 1 1 20 20 ILE HB H 1 1.56 . . 1 . . . . . . . . . 5961 1
128 . 1 1 20 20 ILE HD11 H 1 0.91 . . 1 . . . . . . . . . 5961 1
129 . 1 1 20 20 ILE HD12 H 1 0.91 . . 1 . . . . . . . . . 5961 1
130 . 1 1 20 20 ILE HD13 H 1 0.91 . . 1 . . . . . . . . . 5961 1
131 . 1 1 21 21 SER HB2 H 1 4.17 . . 2 . . . . . . . . . 5961 1
132 . 1 1 21 21 SER HB3 H 1 3.92 . . 2 . . . . . . . . . 5961 1
133 . 1 1 21 21 SER HA H 1 4.36 . . 1 . . . . . . . . . 5961 1
134 . 1 1 22 22 TRP HE1 H 1 10.06 . . 1 . . . . . . . . . 5961 1
135 . 1 1 22 22 TRP HD1 H 1 6.96 . . 1 . . . . . . . . . 5961 1
136 . 1 1 22 22 TRP HZ2 H 1 7.47 . . 1 . . . . . . . . . 5961 1
137 . 1 1 22 22 TRP HH2 H 1 7.27 . . 1 . . . . . . . . . 5961 1
138 . 1 1 22 22 TRP H H 1 7.93 . . 1 . . . . . . . . . 5961 1
139 . 1 1 22 22 TRP HA H 1 5.16 . . 1 . . . . . . . . . 5961 1
140 . 1 1 22 22 TRP HB2 H 1 3.67 . . 2 . . . . . . . . . 5961 1
141 . 1 1 22 22 TRP N N 15 120.60 . . 1 . . . . . . . . . 5961 1
142 . 1 1 22 22 TRP NE1 N 15 127.64 . . 1 . . . . . . . . . 5961 1
143 . 1 1 22 22 TRP HB3 H 1 3.23 . . 2 . . . . . . . . . 5961 1
144 . 1 1 22 22 TRP HE3 H 1 7.35 . . 1 . . . . . . . . . 5961 1
145 . 1 1 22 22 TRP HZ3 H 1 7.23 . . 1 . . . . . . . . . 5961 1
146 . 1 1 23 23 THR HG21 H 1 0.51 . . 1 . . . . . . . . . 5961 1
147 . 1 1 23 23 THR HG22 H 1 0.51 . . 1 . . . . . . . . . 5961 1
148 . 1 1 23 23 THR HG23 H 1 0.51 . . 1 . . . . . . . . . 5961 1
149 . 1 1 23 23 THR HB H 1 4.00 . . 1 . . . . . . . . . 5961 1
150 . 1 1 23 23 THR H H 1 8.26 . . 1 . . . . . . . . . 5961 1
151 . 1 1 23 23 THR N N 15 116.56 . . 1 . . . . . . . . . 5961 1
152 . 1 1 23 23 THR HA H 1 4.41 . . 1 . . . . . . . . . 5961 1
153 . 1 1 24 24 CYS HB2 H 1 3.14 . . 2 . . . . . . . . . 5961 1
154 . 1 1 24 24 CYS HB3 H 1 2.97 . . 2 . . . . . . . . . 5961 1
155 . 1 1 24 24 CYS H H 1 8.81 . . 1 . . . . . . . . . 5961 1
156 . 1 1 24 24 CYS HA H 1 4.90 . . 1 . . . . . . . . . 5961 1
157 . 1 1 24 24 CYS N N 15 117.78 . . 1 . . . . . . . . . 5961 1
158 . 1 1 25 25 ASP HB2 H 1 3.07 . . 2 . . . . . . . . . 5961 1
159 . 1 1 25 25 ASP HB3 H 1 2.38 . . 2 . . . . . . . . . 5961 1
160 . 1 1 25 25 ASP H H 1 9.99 . . 1 . . . . . . . . . 5961 1
161 . 1 1 25 25 ASP HA H 1 4.87 . . 1 . . . . . . . . . 5961 1
162 . 1 1 25 25 ASP N N 15 122.38 . . 1 . . . . . . . . . 5961 1
163 . 1 1 26 26 LEU H H 1 9.07 . . 1 . . . . . . . . . 5961 1
164 . 1 1 26 26 LEU HA H 1 3.48 . . 1 . . . . . . . . . 5961 1
165 . 1 1 26 26 LEU HB2 H 1 2.30 . . 2 . . . . . . . . . 5961 1
166 . 1 1 26 26 LEU HB3 H 1 1.34 . . 2 . . . . . . . . . 5961 1
167 . 1 1 26 26 LEU HG H 1 1.18 . . 1 . . . . . . . . . 5961 1
168 . 1 1 26 26 LEU HD11 H 1 0.31 . . 2 . . . . . . . . . 5961 1
169 . 1 1 26 26 LEU HD12 H 1 0.31 . . 2 . . . . . . . . . 5961 1
170 . 1 1 26 26 LEU HD13 H 1 0.31 . . 2 . . . . . . . . . 5961 1
171 . 1 1 26 26 LEU HD21 H 1 0.62 . . 2 . . . . . . . . . 5961 1
172 . 1 1 26 26 LEU HD22 H 1 0.62 . . 2 . . . . . . . . . 5961 1
173 . 1 1 26 26 LEU HD23 H 1 0.62 . . 2 . . . . . . . . . 5961 1
174 . 1 1 26 26 LEU N N 15 114.39 . . 1 . . . . . . . . . 5961 1
175 . 1 1 27 27 ASP H H 1 7.62 . . 1 . . . . . . . . . 5961 1
176 . 1 1 27 27 ASP HA H 1 4.84 . . 1 . . . . . . . . . 5961 1
177 . 1 1 27 27 ASP HB2 H 1 2.59 . . 2 . . . . . . . . . 5961 1
178 . 1 1 27 27 ASP HB3 H 1 2.45 . . 2 . . . . . . . . . 5961 1
179 . 1 1 27 27 ASP N N 15 118.76 . . 1 . . . . . . . . . 5961 1
180 . 1 1 29 29 ASP H H 1 10.19 . . 1 . . . . . . . . . 5961 1
181 . 1 1 29 29 ASP HA H 1 4.83 . . 1 . . . . . . . . . 5961 1
182 . 1 1 29 29 ASP N N 15 127.52 . . 1 . . . . . . . . . 5961 1
183 . 1 1 29 29 ASP HB3 H 1 2.82 . . 2 . . . . . . . . . 5961 1
184 . 1 1 29 29 ASP HB2 H 1 3.02 . . 2 . . . . . . . . . 5961 1
185 . 1 1 30 30 CYS H H 1 8.56 . . 1 . . . . . . . . . 5961 1
186 . 1 1 30 30 CYS HB2 H 1 3.51 . . 2 . . . . . . . . . 5961 1
187 . 1 1 30 30 CYS N N 15 118.21 . . 1 . . . . . . . . . 5961 1
188 . 1 1 30 30 CYS HA H 1 4.77 . . 1 . . . . . . . . . 5961 1
189 . 1 1 30 30 CYS HB3 H 1 3.17 . . 2 . . . . . . . . . 5961 1
190 . 1 1 31 31 GLY H H 1 9.44 . . 1 . . . . . . . . . 5961 1
191 . 1 1 31 31 GLY HA3 H 1 3.66 . . 2 . . . . . . . . . 5961 1
192 . 1 1 31 31 GLY N N 15 114.60 . . 1 . . . . . . . . . 5961 1
193 . 1 1 31 31 GLY HA2 H 1 4.42 . . 2 . . . . . . . . . 5961 1
194 . 1 1 32 32 ASP H H 1 7.30 . . 1 . . . . . . . . . 5961 1
195 . 1 1 32 32 ASP N N 15 118.25 . . 1 . . . . . . . . . 5961 1
196 . 1 1 32 32 ASP HB2 H 1 3.70 . . 2 . . . . . . . . . 5961 1
197 . 1 1 32 32 ASP HB3 H 1 3.51 . . 2 . . . . . . . . . 5961 1
198 . 1 1 32 32 ASP HA H 1 4.74 . . 1 . . . . . . . . . 5961 1
199 . 1 1 33 33 ARG H H 1 9.34 . . 1 . . . . . . . . . 5961 1
200 . 1 1 33 33 ARG HA H 1 3.70 . . 1 . . . . . . . . . 5961 1
201 . 1 1 33 33 ARG N N 15 115.49 . . 1 . . . . . . . . . 5961 1
202 . 1 1 33 33 ARG HB2 H 1 1.94 . . 2 . . . . . . . . . 5961 1
203 . 1 1 33 33 ARG HB3 H 1 2.14 . . 2 . . . . . . . . . 5961 1
204 . 1 1 33 33 ARG HG2 H 1 1.30 . . 2 . . . . . . . . . 5961 1
205 . 1 1 33 33 ARG HG3 H 1 1.52 . . 2 . . . . . . . . . 5961 1
206 . 1 1 34 34 SER H H 1 9.16 . . 1 . . . . . . . . . 5961 1
207 . 1 1 34 34 SER HA H 1 4.21 . . 1 . . . . . . . . . 5961 1
208 . 1 1 34 34 SER N N 15 116.68 . . 1 . . . . . . . . . 5961 1
209 . 1 1 34 34 SER HB2 H 1 4.41 . . 2 . . . . . . . . . 5961 1
210 . 1 1 34 34 SER HB3 H 1 4.09 . . 2 . . . . . . . . . 5961 1
211 . 1 1 35 35 ASP HB3 H 1 2.51 . . 2 . . . . . . . . . 5961 1
212 . 1 1 35 35 ASP HB2 H 1 2.95 . . 2 . . . . . . . . . 5961 1
213 . 1 1 35 35 ASP H H 1 10.38 . . 1 . . . . . . . . . 5961 1
214 . 1 1 35 35 ASP HA H 1 4.11 . . 1 . . . . . . . . . 5961 1
215 . 1 1 35 35 ASP N N 15 115.85 . . 1 . . . . . . . . . 5961 1
216 . 1 1 36 36 GLU H H 1 7.65 . . 1 . . . . . . . . . 5961 1
217 . 1 1 36 36 GLU HB3 H 1 1.50 . . 2 . . . . . . . . . 5961 1
218 . 1 1 36 36 GLU N N 15 121.48 . . 1 . . . . . . . . . 5961 1
219 . 1 1 36 36 GLU HA H 1 4.89 . . 1 . . . . . . . . . 5961 1
220 . 1 1 36 36 GLU HG3 H 1 2.35 . . 2 . . . . . . . . . 5961 1
221 . 1 1 37 37 SER H H 1 7.51 . . 1 . . . . . . . . . 5961 1
222 . 1 1 37 37 SER HA H 1 4.63 . . 1 . . . . . . . . . 5961 1
223 . 1 1 37 37 SER N N 15 116.22 . . 1 . . . . . . . . . 5961 1
224 . 1 1 37 37 SER HB3 H 1 3.93 . . 2 . . . . . . . . . 5961 1
225 . 1 1 37 37 SER HB2 H 1 4.23 . . 2 . . . . . . . . . 5961 1
226 . 1 1 38 38 ALA HA H 1 4.29 . . 1 . . . . . . . . . 5961 1
227 . 1 1 38 38 ALA HB1 H 1 1.46 . . 1 . . . . . . . . . 5961 1
228 . 1 1 38 38 ALA HB2 H 1 1.46 . . 1 . . . . . . . . . 5961 1
229 . 1 1 38 38 ALA HB3 H 1 1.46 . . 1 . . . . . . . . . 5961 1
230 . 1 1 38 38 ALA H H 1 8.46 . . 1 . . . . . . . . . 5961 1
231 . 1 1 39 39 SER H H 1 8.01 . . 1 . . . . . . . . . 5961 1
232 . 1 1 39 39 SER HA H 1 4.22 . . 1 . . . . . . . . . 5961 1
233 . 1 1 39 39 SER N N 15 111.96 . . 1 . . . . . . . . . 5961 1
234 . 1 1 39 39 SER HB3 H 1 3.84 . . 2 . . . . . . . . . 5961 1
235 . 1 1 40 40 CYS H H 1 7.81 . . 1 . . . . . . . . . 5961 1
236 . 1 1 40 40 CYS HA H 1 4.31 . . 1 . . . . . . . . . 5961 1
237 . 1 1 40 40 CYS HB2 H 1 2.56 . . 2 . . . . . . . . . 5961 1
238 . 1 1 40 40 CYS HB3 H 1 2.16 . . 2 . . . . . . . . . 5961 1
239 . 1 1 40 40 CYS N N 15 120.52 . . 1 . . . . . . . . . 5961 1
240 . 1 1 41 41 ALA H H 1 8.17 . . 1 . . . . . . . . . 5961 1
241 . 1 1 41 41 ALA HA H 1 4.38 . . 1 . . . . . . . . . 5961 1
242 . 1 1 41 41 ALA HB1 H 1 1.22 . . 1 . . . . . . . . . 5961 1
243 . 1 1 41 41 ALA HB2 H 1 1.22 . . 1 . . . . . . . . . 5961 1
244 . 1 1 41 41 ALA HB3 H 1 1.22 . . 1 . . . . . . . . . 5961 1
245 . 1 1 41 41 ALA N N 15 126.02 . . 1 . . . . . . . . . 5961 1
246 . 1 1 42 42 TYR H H 1 7.96 . . 1 . . . . . . . . . 5961 1
247 . 1 1 42 42 TYR HB2 H 1 3.12 . . 2 . . . . . . . . . 5961 1
248 . 1 1 42 42 TYR HB3 H 1 2.65 . . 2 . . . . . . . . . 5961 1
249 . 1 1 42 42 TYR HD1 H 1 7.06 . . 3 . . . . . . . . . 5961 1
250 . 1 1 42 42 TYR HE1 H 1 6.66 . . 3 . . . . . . . . . 5961 1
251 . 1 1 42 42 TYR N N 15 121.81 . . 1 . . . . . . . . . 5961 1
252 . 1 1 42 42 TYR HA H 1 4.80 . . 1 . . . . . . . . . 5961 1
253 . 1 1 43 43 PRO HB2 H 1 2.27 . . 2 . . . . . . . . . 5961 1
254 . 1 1 43 43 PRO HG3 H 1 2.03 . . 2 . . . . . . . . . 5961 1
255 . 1 1 43 43 PRO HB3 H 1 1.91 . . 2 . . . . . . . . . 5961 1
256 . 1 1 43 43 PRO HD3 H 1 3.71 . . 2 . . . . . . . . . 5961 1
257 . 1 1 43 43 PRO HD2 H 1 3.87 . . 2 . . . . . . . . . 5961 1
258 . 1 1 43 43 PRO HA H 1 4.43 . . 1 . . . . . . . . . 5961 1
259 . 1 1 43 43 PRO HG2 H 1 2.56 . . 2 . . . . . . . . . 5961 1
260 . 1 1 44 44 THR H H 1 8.01 . . 1 . . . . . . . . . 5961 1
261 . 1 1 44 44 THR HA H 1 4.21 . . 1 . . . . . . . . . 5961 1
262 . 1 1 44 44 THR HG21 H 1 1.16 . . 1 . . . . . . . . . 5961 1
263 . 1 1 44 44 THR HG22 H 1 1.16 . . 1 . . . . . . . . . 5961 1
264 . 1 1 44 44 THR HG23 H 1 1.16 . . 1 . . . . . . . . . 5961 1
265 . 1 1 44 44 THR HB H 1 4.00 . . 1 . . . . . . . . . 5961 1
266 . 1 1 44 44 THR N N 15 114.63 . . 1 . . . . . . . . . 5961 1
267 . 1 1 45 45 CYS HB2 H 1 2.77 . . 2 . . . . . . . . . 5961 1
268 . 1 1 45 45 CYS HB3 H 1 2.43 . . 2 . . . . . . . . . 5961 1
269 . 1 1 45 45 CYS H H 1 8.36 . . 1 . . . . . . . . . 5961 1
270 . 1 1 45 45 CYS N N 15 122.19 . . 1 . . . . . . . . . 5961 1
271 . 1 1 45 45 CYS HA H 1 4.65 . . 1 . . . . . . . . . 5961 1
272 . 1 1 46 46 PHE HB2 H 1 3.18 . . 2 . . . . . . . . . 5961 1
273 . 1 1 46 46 PHE HB3 H 1 2.80 . . 2 . . . . . . . . . 5961 1
274 . 1 1 46 46 PHE HA H 1 4.82 . . 1 . . . . . . . . . 5961 1
275 . 1 1 46 46 PHE H H 1 8.91 . . 1 . . . . . . . . . 5961 1
276 . 1 1 46 46 PHE N N 15 126.37 . . 1 . . . . . . . . . 5961 1
277 . 1 1 46 46 PHE HD1 H 1 7.28 . . 3 . . . . . . . . . 5961 1
278 . 1 1 46 46 PHE HE1 H 1 7.34 . . 3 . . . . . . . . . 5961 1
279 . 1 1 47 47 PRO HD3 H 1 3.68 . . 2 . . . . . . . . . 5961 1
280 . 1 1 47 47 PRO HD2 H 1 4.01 . . 2 . . . . . . . . . 5961 1
281 . 1 1 47 47 PRO HG2 H 1 1.98 . . 2 . . . . . . . . . 5961 1
282 . 1 1 47 47 PRO HA H 1 4.41 . . 1 . . . . . . . . . 5961 1
283 . 1 1 47 47 PRO HB3 H 1 2.34 . . 2 . . . . . . . . . 5961 1
284 . 1 1 47 47 PRO HG3 H 1 1.95 . . 2 . . . . . . . . . 5961 1
285 . 1 1 47 47 PRO HB2 H 1 1.88 . . 2 . . . . . . . . . 5961 1
286 . 1 1 48 48 LEU HB3 H 1 1.50 . . 2 . . . . . . . . . 5961 1
287 . 1 1 48 48 LEU HD11 H 1 0.86 . . 2 . . . . . . . . . 5961 1
288 . 1 1 48 48 LEU HD12 H 1 0.86 . . 2 . . . . . . . . . 5961 1
289 . 1 1 48 48 LEU HD13 H 1 0.86 . . 2 . . . . . . . . . 5961 1
290 . 1 1 48 48 LEU HG H 1 1.55 . . 1 . . . . . . . . . 5961 1
291 . 1 1 48 48 LEU HB2 H 1 1.87 . . 2 . . . . . . . . . 5961 1
292 . 1 1 48 48 LEU HD21 H 1 0.90 . . 2 . . . . . . . . . 5961 1
293 . 1 1 48 48 LEU HD22 H 1 0.90 . . 2 . . . . . . . . . 5961 1
294 . 1 1 48 48 LEU HD23 H 1 0.90 . . 2 . . . . . . . . . 5961 1
295 . 1 1 48 48 LEU HA H 1 4.18 . . 1 . . . . . . . . . 5961 1
296 . 1 1 48 48 LEU H H 1 7.94 . . 1 . . . . . . . . . 5961 1
297 . 1 1 48 48 LEU N N 15 114.54 . . 1 . . . . . . . . . 5961 1
298 . 1 1 49 49 THR HA H 1 4.42 . . 1 . . . . . . . . . 5961 1
299 . 1 1 49 49 THR HB H 1 4.35 . . 1 . . . . . . . . . 5961 1
300 . 1 1 49 49 THR HG21 H 1 1.10 . . 1 . . . . . . . . . 5961 1
301 . 1 1 49 49 THR HG22 H 1 1.10 . . 1 . . . . . . . . . 5961 1
302 . 1 1 49 49 THR HG23 H 1 1.10 . . 1 . . . . . . . . . 5961 1
303 . 1 1 49 49 THR H H 1 7.52 . . 1 . . . . . . . . . 5961 1
304 . 1 1 49 49 THR N N 15 104.56 . . 1 . . . . . . . . . 5961 1
305 . 1 1 50 50 GLN H H 1 8.13 . . 1 . . . . . . . . . 5961 1
306 . 1 1 50 50 GLN HA H 1 5.26 . . 1 . . . . . . . . . 5961 1
307 . 1 1 50 50 GLN HB2 H 1 2.31 . . 2 . . . . . . . . . 5961 1
308 . 1 1 50 50 GLN HB3 H 1 1.61 . . 2 . . . . . . . . . 5961 1
309 . 1 1 50 50 GLN HG2 H 1 2.53 . . 2 . . . . . . . . . 5961 1
310 . 1 1 50 50 GLN HG3 H 1 1.98 . . 2 . . . . . . . . . 5961 1
311 . 1 1 50 50 GLN HE22 H 1 6.38 . . 2 . . . . . . . . . 5961 1
312 . 1 1 50 50 GLN HE21 H 1 7.45 . . 2 . . . . . . . . . 5961 1
313 . 1 1 50 50 GLN N N 15 121.16 . . 1 . . . . . . . . . 5961 1
314 . 1 1 50 50 GLN NE2 N 15 112.46 . . 1 . . . . . . . . . 5961 1
315 . 1 1 51 51 PHE HB2 H 1 2.88 . . 2 . . . . . . . . . 5961 1
316 . 1 1 51 51 PHE HB3 H 1 2.63 . . 2 . . . . . . . . . 5961 1
317 . 1 1 51 51 PHE H H 1 9.06 . . 1 . . . . . . . . . 5961 1
318 . 1 1 51 51 PHE N N 15 122.34 . . 1 . . . . . . . . . 5961 1
319 . 1 1 51 51 PHE HA H 1 4.64 . . 1 . . . . . . . . . 5961 1
320 . 1 1 51 51 PHE HE1 H 1 7.33 . . 3 . . . . . . . . . 5961 1
321 . 1 1 51 51 PHE HD1 H 1 7.10 . . 3 . . . . . . . . . 5961 1
322 . 1 1 51 51 PHE HZ H 1 7.25 . . 1 . . . . . . . . . 5961 1
323 . 1 1 52 52 THR H H 1 7.43 . . 1 . . . . . . . . . 5961 1
324 . 1 1 52 52 THR HA H 1 4.43 . . 1 . . . . . . . . . 5961 1
325 . 1 1 52 52 THR HG21 H 1 1.02 . . 1 . . . . . . . . . 5961 1
326 . 1 1 52 52 THR HG22 H 1 1.02 . . 1 . . . . . . . . . 5961 1
327 . 1 1 52 52 THR HG23 H 1 1.02 . . 1 . . . . . . . . . 5961 1
328 . 1 1 52 52 THR HB H 1 3.65 . . 1 . . . . . . . . . 5961 1
329 . 1 1 52 52 THR N N 15 123.59 . . 1 . . . . . . . . . 5961 1
330 . 1 1 53 53 CYS H H 1 8.82 . . 1 . . . . . . . . . 5961 1
331 . 1 1 53 53 CYS HB2 H 1 3.37 . . 2 . . . . . . . . . 5961 1
332 . 1 1 53 53 CYS HB3 H 1 2.96 . . 2 . . . . . . . . . 5961 1
333 . 1 1 53 53 CYS HA H 1 4.46 . . 1 . . . . . . . . . 5961 1
334 . 1 1 53 53 CYS N N 15 126.41 . . 1 . . . . . . . . . 5961 1
335 . 1 1 54 54 ASN HA H 1 4.33 . . 1 . . . . . . . . . 5961 1
336 . 1 1 54 54 ASN HB3 H 1 2.87 . . 2 . . . . . . . . . 5961 1
337 . 1 1 54 54 ASN HB2 H 1 3.08 . . 2 . . . . . . . . . 5961 1
338 . 1 1 54 54 ASN H H 1 9.31 . . 1 . . . . . . . . . 5961 1
339 . 1 1 54 54 ASN HD22 H 1 7.04 . . 2 . . . . . . . . . 5961 1
340 . 1 1 54 54 ASN N N 15 125.29 . . 1 . . . . . . . . . 5961 1
341 . 1 1 54 54 ASN HD21 H 1 7.77 . . 2 . . . . . . . . . 5961 1
342 . 1 1 54 54 ASN ND2 N 15 111.99 . . 1 . . . . . . . . . 5961 1
343 . 1 1 55 55 ASN H H 1 7.47 . . 1 . . . . . . . . . 5961 1
344 . 1 1 55 55 ASN HA H 1 4.41 . . 1 . . . . . . . . . 5961 1
345 . 1 1 55 55 ASN HB2 H 1 3.22 . . 2 . . . . . . . . . 5961 1
346 . 1 1 55 55 ASN HB3 H 1 2.75 . . 2 . . . . . . . . . 5961 1
347 . 1 1 55 55 ASN HD21 H 1 7.47 . . 2 . . . . . . . . . 5961 1
348 . 1 1 55 55 ASN N N 15 114.92 . . 1 . . . . . . . . . 5961 1
349 . 1 1 55 55 ASN ND2 N 15 105.52 . . 1 . . . . . . . . . 5961 1
350 . 1 1 55 55 ASN HD22 H 1 6.71 . . 2 . . . . . . . . . 5961 1
351 . 1 1 56 56 GLY H H 1 7.77 . . 1 . . . . . . . . . 5961 1
352 . 1 1 56 56 GLY HA2 H 1 4.13 . . 2 . . . . . . . . . 5961 1
353 . 1 1 56 56 GLY HA3 H 1 3.32 . . 2 . . . . . . . . . 5961 1
354 . 1 1 56 56 GLY N N 15 107.57 . . 1 . . . . . . . . . 5961 1
355 . 1 1 57 57 ARG HD2 H 1 3.28 . . 2 . . . . . . . . . 5961 1
356 . 1 1 57 57 ARG HG2 H 1 1.54 . . 2 . . . . . . . . . 5961 1
357 . 1 1 57 57 ARG HG3 H 1 1.59 . . 2 . . . . . . . . . 5961 1
358 . 1 1 57 57 ARG H H 1 7.52 . . 1 . . . . . . . . . 5961 1
359 . 1 1 57 57 ARG HA H 1 3.98 . . 1 . . . . . . . . . 5961 1
360 . 1 1 57 57 ARG HB3 H 1 1.86 . . 2 . . . . . . . . . 5961 1
361 . 1 1 57 57 ARG N N 15 120.19 . . 1 . . . . . . . . . 5961 1
362 . 1 1 57 57 ARG HB2 H 1 1.14 . . 2 . . . . . . . . . 5961 1
363 . 1 1 58 58 CYS H H 1 8.34 . . 1 . . . . . . . . . 5961 1
364 . 1 1 58 58 CYS HA H 1 5.49 . . 1 . . . . . . . . . 5961 1
365 . 1 1 58 58 CYS HB3 H 1 2.61 . . 2 . . . . . . . . . 5961 1
366 . 1 1 58 58 CYS N N 15 120.29 . . 1 . . . . . . . . . 5961 1
367 . 1 1 59 59 ILE HG13 H 1 1.32 . . 2 . . . . . . . . . 5961 1
368 . 1 1 59 59 ILE HG21 H 1 0.95 . . 1 . . . . . . . . . 5961 1
369 . 1 1 59 59 ILE HG22 H 1 0.95 . . 1 . . . . . . . . . 5961 1
370 . 1 1 59 59 ILE HG23 H 1 0.95 . . 1 . . . . . . . . . 5961 1
371 . 1 1 59 59 ILE HB H 1 2.11 . . 1 . . . . . . . . . 5961 1
372 . 1 1 59 59 ILE HD11 H 1 1.06 . . 1 . . . . . . . . . 5961 1
373 . 1 1 59 59 ILE HD12 H 1 1.06 . . 1 . . . . . . . . . 5961 1
374 . 1 1 59 59 ILE HD13 H 1 1.06 . . 1 . . . . . . . . . 5961 1
375 . 1 1 59 59 ILE HG12 H 1 1.53 . . 2 . . . . . . . . . 5961 1
376 . 1 1 59 59 ILE H H 1 8.57 . . 1 . . . . . . . . . 5961 1
377 . 1 1 59 59 ILE HA H 1 4.86 . . 1 . . . . . . . . . 5961 1
378 . 1 1 59 59 ILE N N 15 114.98 . . 1 . . . . . . . . . 5961 1
379 . 1 1 60 60 ASN HA H 1 4.09 . . 1 . . . . . . . . . 5961 1
380 . 1 1 60 60 ASN H H 1 6.85 . . 1 . . . . . . . . . 5961 1
381 . 1 1 60 60 ASN N N 15 121.45 . . 1 . . . . . . . . . 5961 1
382 . 1 1 60 60 ASN HB3 H 1 0.96 . . 2 . . . . . . . . . 5961 1
383 . 1 1 60 60 ASN HD22 H 1 6.93 . . 2 . . . . . . . . . 5961 1
384 . 1 1 60 60 ASN HD21 H 1 7.04 . . 2 . . . . . . . . . 5961 1
385 . 1 1 60 60 ASN ND2 N 15 112.90 . . 1 . . . . . . . . . 5961 1
386 . 1 1 60 60 ASN HB2 H 1 1.43 . . 2 . . . . . . . . . 5961 1
387 . 1 1 61 61 ILE HA H 1 3.87 . . 1 . . . . . . . . . 5961 1
388 . 1 1 61 61 ILE HB H 1 1.22 . . 1 . . . . . . . . . 5961 1
389 . 1 1 61 61 ILE HD11 H 1 0.89 . . 1 . . . . . . . . . 5961 1
390 . 1 1 61 61 ILE HD12 H 1 0.89 . . 1 . . . . . . . . . 5961 1
391 . 1 1 61 61 ILE HD13 H 1 0.89 . . 1 . . . . . . . . . 5961 1
392 . 1 1 61 61 ILE HG13 H 1 1.34 . . 2 . . . . . . . . . 5961 1
393 . 1 1 61 61 ILE H H 1 8.01 . . 1 . . . . . . . . . 5961 1
394 . 1 1 61 61 ILE N N 15 127.30 . . 1 . . . . . . . . . 5961 1
395 . 1 1 61 61 ILE HG21 H 1 0.81 . . 1 . . . . . . . . . 5961 1
396 . 1 1 61 61 ILE HG22 H 1 0.81 . . 1 . . . . . . . . . 5961 1
397 . 1 1 61 61 ILE HG23 H 1 0.81 . . 1 . . . . . . . . . 5961 1
398 . 1 1 62 62 ASN H H 1 8.60 . . 1 . . . . . . . . . 5961 1
399 . 1 1 62 62 ASN HA H 1 4.56 . . 1 . . . . . . . . . 5961 1
400 . 1 1 62 62 ASN HB3 H 1 2.47 . . 2 . . . . . . . . . 5961 1
401 . 1 1 62 62 ASN HB2 H 1 2.85 . . 2 . . . . . . . . . 5961 1
402 . 1 1 62 62 ASN N N 15 119.23 . . 1 . . . . . . . . . 5961 1
403 . 1 1 62 62 ASN HD22 H 1 6.96 . . 2 . . . . . . . . . 5961 1
404 . 1 1 62 62 ASN ND2 N 15 113.67 . . 1 . . . . . . . . . 5961 1
405 . 1 1 62 62 ASN HD21 H 1 7.60 . . 2 . . . . . . . . . 5961 1
406 . 1 1 63 63 TRP H H 1 8.08 . . 1 . . . . . . . . . 5961 1
407 . 1 1 63 63 TRP HA H 1 5.14 . . 1 . . . . . . . . . 5961 1
408 . 1 1 63 63 TRP HB3 H 1 3.26 . . 2 . . . . . . . . . 5961 1
409 . 1 1 63 63 TRP HB2 H 1 3.75 . . 2 . . . . . . . . . 5961 1
410 . 1 1 63 63 TRP HD1 H 1 6.75 . . 1 . . . . . . . . . 5961 1
411 . 1 1 63 63 TRP HE1 H 1 10.15 . . 1 . . . . . . . . . 5961 1
412 . 1 1 63 63 TRP N N 15 118.69 . . 1 . . . . . . . . . 5961 1
413 . 1 1 63 63 TRP NE1 N 15 128.47 . . 1 . . . . . . . . . 5961 1
414 . 1 1 63 63 TRP HZ2 H 1 7.54 . . 1 . . . . . . . . . 5961 1
415 . 1 1 63 63 TRP HH2 H 1 7.28 . . 1 . . . . . . . . . 5961 1
416 . 1 1 63 63 TRP HE3 H 1 7.40 . . 1 . . . . . . . . . 5961 1
417 . 1 1 63 63 TRP HZ3 H 1 7.31 . . 1 . . . . . . . . . 5961 1
418 . 1 1 64 64 ARG H H 1 7.59 . . 1 . . . . . . . . . 5961 1
419 . 1 1 64 64 ARG HA H 1 4.12 . . 1 . . . . . . . . . 5961 1
420 . 1 1 64 64 ARG HB3 H 1 1.99 . . 2 . . . . . . . . . 5961 1
421 . 1 1 64 64 ARG HG2 H 1 1.26 . . 2 . . . . . . . . . 5961 1
422 . 1 1 64 64 ARG HD3 H 1 2.87 . . 2 . . . . . . . . . 5961 1
423 . 1 1 64 64 ARG HB2 H 1 1.22 . . 2 . . . . . . . . . 5961 1
424 . 1 1 64 64 ARG N N 15 126.84 . . 1 . . . . . . . . . 5961 1
425 . 1 1 64 64 ARG HD2 H 1 2.19 . . 2 . . . . . . . . . 5961 1
426 . 1 1 64 64 ARG HG3 H 1 1.39 . . 2 . . . . . . . . . 5961 1
427 . 1 1 65 65 CYS H H 1 8.65 . . 1 . . . . . . . . . 5961 1
428 . 1 1 65 65 CYS HA H 1 4.98 . . 1 . . . . . . . . . 5961 1
429 . 1 1 65 65 CYS HB2 H 1 3.30 . . 2 . . . . . . . . . 5961 1
430 . 1 1 65 65 CYS HB3 H 1 3.02 . . 2 . . . . . . . . . 5961 1
431 . 1 1 65 65 CYS N N 15 123.17 . . 1 . . . . . . . . . 5961 1
432 . 1 1 66 66 ASP H H 1 9.66 . . 1 . . . . . . . . . 5961 1
433 . 1 1 66 66 ASP HB2 H 1 3.13 . . 2 . . . . . . . . . 5961 1
434 . 1 1 66 66 ASP HB3 H 1 2.94 . . 2 . . . . . . . . . 5961 1
435 . 1 1 66 66 ASP N N 15 122.28 . . 1 . . . . . . . . . 5961 1
436 . 1 1 66 66 ASP HA H 1 4.78 . . 1 . . . . . . . . . 5961 1
437 . 1 1 67 67 ASN H H 1 9.23 . . 1 . . . . . . . . . 5961 1
438 . 1 1 67 67 ASN HB3 H 1 2.94 . . 2 . . . . . . . . . 5961 1
439 . 1 1 67 67 ASN HB2 H 1 3.14 . . 2 . . . . . . . . . 5961 1
440 . 1 1 67 67 ASN HA H 1 4.08 . . 1 . . . . . . . . . 5961 1
441 . 1 1 67 67 ASN N N 15 114.13 . . 1 . . . . . . . . . 5961 1
442 . 1 1 67 67 ASN HD22 H 1 6.78 . . 2 . . . . . . . . . 5961 1
443 . 1 1 67 67 ASN ND2 N 15 113.04 . . 1 . . . . . . . . . 5961 1
444 . 1 1 67 67 ASN HD21 H 1 7.44 . . 2 . . . . . . . . . 5961 1
445 . 1 1 68 68 ASP H H 1 7.60 . . 1 . . . . . . . . . 5961 1
446 . 1 1 68 68 ASP HB3 H 1 2.45 . . 2 . . . . . . . . . 5961 1
447 . 1 1 68 68 ASP HB2 H 1 2.59 . . 2 . . . . . . . . . 5961 1
448 . 1 1 68 68 ASP N N 15 117.26 . . 1 . . . . . . . . . 5961 1
449 . 1 1 68 68 ASP HA H 1 4.86 . . 1 . . . . . . . . . 5961 1
450 . 1 1 69 69 ASN HD22 H 1 5.99 . . 2 . . . . . . . . . 5961 1
451 . 1 1 69 69 ASN HD21 H 1 7.70 . . 2 . . . . . . . . . 5961 1
452 . 1 1 69 69 ASN ND2 N 15 109.44 . . 1 . . . . . . . . . 5961 1
453 . 1 1 69 69 ASN HB3 H 1 2.91 . . 2 . . . . . . . . . 5961 1
454 . 1 1 69 69 ASN HB2 H 1 3.13 . . 2 . . . . . . . . . 5961 1
455 . 1 1 69 69 ASN H H 1 7.59 . . 1 . . . . . . . . . 5961 1
456 . 1 1 69 69 ASN N N 15 117.22 . . 1 . . . . . . . . . 5961 1
457 . 1 1 69 69 ASN HA H 1 4.82 . . 1 . . . . . . . . . 5961 1
458 . 1 1 70 70 ASP H H 1 10.27 . . 1 . . . . . . . . . 5961 1
459 . 1 1 70 70 ASP HA H 1 4.79 . . 1 . . . . . . . . . 5961 1
460 . 1 1 70 70 ASP N N 15 127.00 . . 1 . . . . . . . . . 5961 1
461 . 1 1 70 70 ASP HB3 H 1 2.84 . . 2 . . . . . . . . . 5961 1
462 . 1 1 70 70 ASP HB2 H 1 2.88 . . 2 . . . . . . . . . 5961 1
463 . 1 1 71 71 CYS H H 1 8.70 . . 1 . . . . . . . . . 5961 1
464 . 1 1 71 71 CYS HA H 1 4.47 . . 1 . . . . . . . . . 5961 1
465 . 1 1 71 71 CYS N N 15 117.47 . . 1 . . . . . . . . . 5961 1
466 . 1 1 71 71 CYS HB3 H 1 3.29 . . 2 . . . . . . . . . 5961 1
467 . 1 1 71 71 CYS HB2 H 1 3.34 . . 2 . . . . . . . . . 5961 1
468 . 1 1 72 72 GLY H H 1 8.11 . . 1 . . . . . . . . . 5961 1
469 . 1 1 72 72 GLY HA3 H 1 3.53 . . 2 . . . . . . . . . 5961 1
470 . 1 1 72 72 GLY N N 15 110.24 . . 1 . . . . . . . . . 5961 1
471 . 1 1 72 72 GLY HA2 H 1 4.66 . . 2 . . . . . . . . . 5961 1
472 . 1 1 73 73 ASP H H 1 6.90 . . 1 . . . . . . . . . 5961 1
473 . 1 1 73 73 ASP N N 15 118.20 . . 1 . . . . . . . . . 5961 1
474 . 1 1 73 73 ASP HA H 1 4.46 . . 1 . . . . . . . . . 5961 1
475 . 1 1 73 73 ASP HB3 H 1 2.61 . . 2 . . . . . . . . . 5961 1
476 . 1 1 73 73 ASP HB2 H 1 3.25 . . 2 . . . . . . . . . 5961 1
477 . 1 1 74 74 ASN H H 1 8.42 . . 1 . . . . . . . . . 5961 1
478 . 1 1 74 74 ASN HA H 1 4.46 . . 1 . . . . . . . . . 5961 1
479 . 1 1 74 74 ASN HB3 H 1 2.43 . . 2 . . . . . . . . . 5961 1
480 . 1 1 74 74 ASN HB2 H 1 3.15 . . 2 . . . . . . . . . 5961 1
481 . 1 1 74 74 ASN N N 15 116.22 . . 1 . . . . . . . . . 5961 1
482 . 1 1 74 74 ASN HD22 H 1 6.45 . . 2 . . . . . . . . . 5961 1
483 . 1 1 74 74 ASN ND2 N 15 107.98 . . 1 . . . . . . . . . 5961 1
484 . 1 1 74 74 ASN HD21 H 1 7.18 . . 2 . . . . . . . . . 5961 1
485 . 1 1 75 75 SER H H 1 9.22 . . 1 . . . . . . . . . 5961 1
486 . 1 1 75 75 SER N N 15 117.86 . . 1 . . . . . . . . . 5961 1
487 . 1 1 75 75 SER HB3 H 1 3.99 . . 2 . . . . . . . . . 5961 1
488 . 1 1 75 75 SER HA H 1 4.11 . . 1 . . . . . . . . . 5961 1
489 . 1 1 75 75 SER HB2 H 1 4.21 . . 2 . . . . . . . . . 5961 1
490 . 1 1 76 76 ASP H H 1 10.17 . . 1 . . . . . . . . . 5961 1
491 . 1 1 76 76 ASP HA H 1 3.96 . . 1 . . . . . . . . . 5961 1
492 . 1 1 76 76 ASP HB3 H 1 2.44 . . 2 . . . . . . . . . 5961 1
493 . 1 1 76 76 ASP HB2 H 1 3.07 . . 2 . . . . . . . . . 5961 1
494 . 1 1 76 76 ASP N N 15 116.18 . . 1 . . . . . . . . . 5961 1
495 . 1 1 77 77 GLU H H 1 7.52 . . 1 . . . . . . . . . 5961 1
496 . 1 1 77 77 GLU HA H 1 4.44 . . 1 . . . . . . . . . 5961 1
497 . 1 1 77 77 GLU N N 15 118.27 . . 1 . . . . . . . . . 5961 1
498 . 1 1 77 77 GLU HB3 H 1 1.49 . . 2 . . . . . . . . . 5961 1
499 . 1 1 77 77 GLU HG2 H 1 2.32 . . 2 . . . . . . . . . 5961 1
500 . 1 1 77 77 GLU HB2 H 1 1.87 . . 2 . . . . . . . . . 5961 1
501 . 1 1 77 77 GLU HG3 H 1 2.03 . . 2 . . . . . . . . . 5961 1
502 . 1 1 78 78 ALA H H 1 7.03 . . 1 . . . . . . . . . 5961 1
503 . 1 1 78 78 ALA HA H 1 4.42 . . 1 . . . . . . . . . 5961 1
504 . 1 1 78 78 ALA N N 15 124.56 . . 1 . . . . . . . . . 5961 1
505 . 1 1 78 78 ALA HB1 H 1 1.44 . . 1 . . . . . . . . . 5961 1
506 . 1 1 78 78 ALA HB2 H 1 1.44 . . 1 . . . . . . . . . 5961 1
507 . 1 1 78 78 ALA HB3 H 1 1.44 . . 1 . . . . . . . . . 5961 1
508 . 1 1 81 81 SER HA H 1 4.39 . . 1 . . . . . . . . . 5961 1
509 . 1 1 81 81 SER HB3 H 1 3.81 . . 2 . . . . . . . . . 5961 1
510 . 1 1 82 82 HIS H H 1 8.09 . . 1 . . . . . . . . . 5961 1
511 . 1 1 82 82 HIS HA H 1 4.45 . . 1 . . . . . . . . . 5961 1
512 . 1 1 82 82 HIS HB3 H 1 3.04 . . 2 . . . . . . . . . 5961 1
513 . 1 1 82 82 HIS HB2 H 1 3.22 . . 2 . . . . . . . . . 5961 1
514 . 1 1 82 82 HIS HD2 H 1 7.14 . . 1 . . . . . . . . . 5961 1
515 . 1 1 82 82 HIS HE1 H 1 8.37 . . 1 . . . . . . . . . 5961 1
516 . 1 1 82 82 HIS HD1 H 1 10.94 . . 1 . . . . . . . . . 5961 1
stop_
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