data_6005
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 6005
_Entry.Title
;
Structural Basis for Recognition of the mRNA Class II AU-Rich Element by the
Tandem Zinc Finger Domain of TIS11d
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-11-13
_Entry.Accession_date 2003-11-14
_Entry.Last_release_date 2005-11-14
_Entry.Original_release_date 2005-11-14
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Brian Hudson . P. . 6005
2 Maria Martinez-Yamout . A. . 6005
3 H. Dyson . Jane . 6005
4 Peter Wright . E. . 6005
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 6005
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 282 6005
'15N chemical shifts' 70 6005
'1H chemical shifts' 483 6005
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 . . 2005-11-14 2003-11-13 original author . 6005
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1RGO 'BMRB Entry Tracking System' 6005
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 6005
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 14981510
_Citation.Full_citation .
_Citation.Title
;
Recognition of the mRNA AU-Rich Element by the
Zinc Finger Domain of TIS11d
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nat. Struct. Biol.'
_Citation.Journal_name_full .
_Citation.Journal_volume 11
_Citation.Journal_issue 3
_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 257
_Citation.Page_last 264
_Citation.Year 2004
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Brian Hudson . P. . 6005 1
2 Maria Martinez-Yamout . A. . 6005 1
3 H. Dyson . Jane . 6005 1
4 Peter Wright . E. . 6005 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
butyrate 6005 1
complex 6005 1
'degradation ARE UTR Nup475' 6005 1
ERF 6005 1
intercalate 6005 1
intercalation 6005 1
'response factor' 6005 1
single-stranded 6005 1
TIS11 6005 1
'TTP tristetraprolin RNA' 6005 1
stop_
save_
save_reference_6
_Citation.Sf_category citations
_Citation.Sf_framecode reference_6
_Citation.Entry_ID 6005
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 7835719
_Citation.Full_citation
;
1: Nie XF, Maclean KN, Kumar V, McKay IA, Bustin SA.
Gene. 1995 Jan 23;152(2):285-6.
;
_Citation.Title 'ERF-2, the human homologue of the murine Tis11d early response gene.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev Gene
_Citation.Journal_name_full Gene
_Citation.Journal_volume 152
_Citation.Journal_issue 2
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0378-1119
_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 285
_Citation.Page_last 286
_Citation.Year 1995
_Citation.Details
;
A human cDNA specifying a member of the Tis11 early response gene family was
cloned and sequenced. The human gene differs from its mouse homologue by
encoding an additional 97 amino acids at its C-terminal end. The sequence has
transactivation-like motifs, an unusual Cys-Ser-Ala-rich motif and displays
sequence similarity at the extreme C-terminal end with another Tis11 family
member, ERF-1.
;
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 'X. F.' Nie X. F. . 6005 2
2 'K. N.' Maclean K. N. . 6005 2
3 V. Kumar V. . . 6005 2
4 'I. A.' McKay I. A. . 6005 2
5 'S. A.' Bustin S. A. . 6005 2
stop_
save_
save_reference_22
_Citation.Sf_category citations
_Citation.Sf_framecode reference_22
_Citation.Entry_ID 6005
_Citation.ID 3
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 12639954
_Citation.Full_citation
;
Nie XF, Maclean KN, Kumar V, McKay IA, Bustin SA.
Gene. 1995 Jan 23;152(2):285-6.
;
_Citation.Title 'Characteristics of the interaction of a synthetic human tristetraprolin tandem zinc finger peptide with AU-rich element-containing RNA substrates.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Biol. Chem.'
_Citation.Journal_name_full 'The Journal of biological chemistry'
_Citation.Journal_volume 278
_Citation.Journal_issue 22
_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 19947
_Citation.Page_last 19955
_Citation.Year 2003
_Citation.Details
;
Tristetraprolin (TTP) and its two known mammalian family members are tandem CCCH
zinc finger proteins that can bind to AU-rich elements (AREs) in cellular mRNAs
and destabilize those transcripts, apparently by initiating their
deadenylation. Previous studies have shown that the approximately 70-amino acid
tandem zinc finger domain of TTP is required and sufficient for RNA binding,
and that the integrity of both zinc fingers is also required. However, little
is known about the kinetics or structure of the peptide-RNA interaction, in
part because of difficulties in obtaining soluble recombinant protein or
peptides. We characterized the binding of a synthetic 73-amino acid peptide
from human TTP to the tumor necrosis factor (TNF) ARE by gel mobility shift
analyses and fluorescence anisotropy experiments. Both types of studies yielded
a peptide-RNA dissociation constant of approximately 10 nM. Surprisingly, we
found that the "footprint" from the TNF ARE required for peptide binding was
only approximately 9 bases and that two molecules of peptide could bind to
probes containing as little as 19 bases. An identical recombinant peptide
exhibited gel shift characteristics similar to those of the synthetic peptide.
NMR analysis of the 15N-labeled recombinant peptide suggested that its first
zinc finger was structured in solution but that the second was not. The
titration of oligonucleotides representing 17, 13, and even 9 bases of the TNF
ARE caused an essentially identical, dramatic shift of existing resonances, and
the appearance of new resonances in the peptide spectra, so that all amino
acids could be assigned. These data suggest that this TTP peptide-RNA complex
is structured in solution and might be amenable to NMR structure determination.
;
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 'Perry J.' Blackshear P. J. . 6005 3
2 'Wi S.' Lai W. S. . 6005 3
3 'Elizabeth A.' Kennington E. A. . 6005 3
4 Gary Brewer G. . . 6005 3
5 'Gerald M.' Wilson G. M. . 6005 3
6 Xiaoju Guan X. . . 6005 3
7 Pei Zhou P. . . 6005 3
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_TIS11d
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_TIS11d
_Assembly.Entry_ID 6005
_Assembly.ID 1
_Assembly.Name "TIS11d TZF/ 5'-UUAUUUAUU-3' complex"
_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 other 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 6005 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 'TIS11d TZF' 1 $TIS11d . . . native . . . . . 6005 1
2 5'-UUAUUUAUU-3' 2 $UUAUUUAUU . . . native . . . . . 6005 1
3 'ZINC (II) ION 1' 3 $ZN . . . native . . . . . 6005 1
4 'ZINC (II) ION 2' 3 $ZN . . . native . . . . . 6005 1
stop_
loop_
_Bond.ID
_Bond.Type
_Bond.Value_order
_Bond.Assembly_atom_ID_1
_Bond.Entity_assembly_ID_1
_Bond.Entity_assembly_name_1
_Bond.Entity_ID_1
_Bond.Comp_ID_1
_Bond.Comp_index_ID_1
_Bond.Seq_ID_1
_Bond.Atom_ID_1
_Bond.Assembly_atom_ID_2
_Bond.Entity_assembly_ID_2
_Bond.Entity_assembly_name_2
_Bond.Entity_ID_2
_Bond.Comp_ID_2
_Bond.Comp_index_ID_2
_Bond.Seq_ID_2
_Bond.Atom_ID_2
_Bond.Auth_entity_assembly_ID_1
_Bond.Auth_entity_assembly_name_1
_Bond.Auth_seq_ID_1
_Bond.Auth_comp_ID_1
_Bond.Auth_atom_ID_1
_Bond.Auth_entity_assembly_ID_2
_Bond.Auth_entity_assembly_name_2
_Bond.Auth_seq_ID_2
_Bond.Auth_comp_ID_2
_Bond.Auth_atom_ID_2
_Bond.Entry_ID
_Bond.Assembly_ID
1 coordination single . 1 . 1 CYS 9 9 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
2 coordination single . 1 . 1 CYS 18 18 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
3 coordination single . 1 . 1 CYS 24 24 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
4 coordination single . 1 . 1 HIS 28 28 NE2 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
5 coordination single . 1 . 1 CYS 47 47 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
6 coordination single . 1 . 1 CYS 56 56 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
7 coordination single . 1 . 1 CYS 62 62 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
8 coordination single . 1 . 1 HIS 66 66 NE2 . 4 . 3 ZN 1 1 ZN . . . . . . . . . . 6005 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
yes PDB 1RGO . . . . . . 6005 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
TIS11d abbreviation 6005 1
"TIS11d TZF/ 5'-UUAUUUAUU-3' complex" system 6005 1
stop_
loop_
_Assembly_bio_function.Biological_function
_Assembly_bio_function.Entry_ID
_Assembly_bio_function.Assembly_ID
'mRNA degradation' 6005 1
'single-stranded RNA binding' 6005 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_TIS11d
_Entity.Sf_category entity
_Entity.Sf_framecode TIS11d
_Entity.Entry_ID 6005
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'TIS11d TZF'
_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
;
STRYKTELCRPFEESGTCKY
GEKCQFAHGFHELRSLTRHP
KYKTELCRTFHTIGFCPYGP
RCHFIHNADE
;
_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 70
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'all other bound'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 8298
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details 'Contains two CCCH (CX8CX5CX3H) zinc fingers separated by an 18-aa linker'
_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 yes PDB 1RGO . 'Structural Basis For Recognition Of The Mrna Class Ii Au- Rich Element By The Tandem Zinc Finger Domain Of Tis11d' . . . . . 100.00 70 100.00 100.00 2.45e-33 . . . . 6005 1
stop_
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
TIS11d abbreviation 6005 1
'TIS11d TZF' common 6005 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
1 151 SER . 6005 1
2 152 THR . 6005 1
3 153 ARG . 6005 1
4 154 TYR . 6005 1
5 155 LYS . 6005 1
6 156 THR . 6005 1
7 157 GLU . 6005 1
8 158 LEU . 6005 1
9 159 CYS . 6005 1
10 160 ARG . 6005 1
11 161 PRO . 6005 1
12 162 PHE . 6005 1
13 163 GLU . 6005 1
14 164 GLU . 6005 1
15 165 SER . 6005 1
16 166 GLY . 6005 1
17 167 THR . 6005 1
18 168 CYS . 6005 1
19 169 LYS . 6005 1
20 170 TYR . 6005 1
21 171 GLY . 6005 1
22 172 GLU . 6005 1
23 173 LYS . 6005 1
24 174 CYS . 6005 1
25 175 GLN . 6005 1
26 176 PHE . 6005 1
27 177 ALA . 6005 1
28 178 HIS . 6005 1
29 179 GLY . 6005 1
30 180 PHE . 6005 1
31 181 HIS . 6005 1
32 182 GLU . 6005 1
33 183 LEU . 6005 1
34 184 ARG . 6005 1
35 185 SER . 6005 1
36 186 LEU . 6005 1
37 187 THR . 6005 1
38 188 ARG . 6005 1
39 189 HIS . 6005 1
40 190 PRO . 6005 1
41 191 LYS . 6005 1
42 192 TYR . 6005 1
43 193 LYS . 6005 1
44 194 THR . 6005 1
45 195 GLU . 6005 1
46 196 LEU . 6005 1
47 197 CYS . 6005 1
48 198 ARG . 6005 1
49 199 THR . 6005 1
50 200 PHE . 6005 1
51 201 HIS . 6005 1
52 202 THR . 6005 1
53 203 ILE . 6005 1
54 204 GLY . 6005 1
55 205 PHE . 6005 1
56 206 CYS . 6005 1
57 207 PRO . 6005 1
58 208 TYR . 6005 1
59 209 GLY . 6005 1
60 210 PRO . 6005 1
61 211 ARG . 6005 1
62 212 CYS . 6005 1
63 213 HIS . 6005 1
64 214 PHE . 6005 1
65 215 ILE . 6005 1
66 216 HIS . 6005 1
67 217 ASN . 6005 1
68 218 ALA . 6005 1
69 219 ASP . 6005 1
70 220 GLU . 6005 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 6005 1
. THR 2 2 6005 1
. ARG 3 3 6005 1
. TYR 4 4 6005 1
. LYS 5 5 6005 1
. THR 6 6 6005 1
. GLU 7 7 6005 1
. LEU 8 8 6005 1
. CYS 9 9 6005 1
. ARG 10 10 6005 1
. PRO 11 11 6005 1
. PHE 12 12 6005 1
. GLU 13 13 6005 1
. GLU 14 14 6005 1
. SER 15 15 6005 1
. GLY 16 16 6005 1
. THR 17 17 6005 1
. CYS 18 18 6005 1
. LYS 19 19 6005 1
. TYR 20 20 6005 1
. GLY 21 21 6005 1
. GLU 22 22 6005 1
. LYS 23 23 6005 1
. CYS 24 24 6005 1
. GLN 25 25 6005 1
. PHE 26 26 6005 1
. ALA 27 27 6005 1
. HIS 28 28 6005 1
. GLY 29 29 6005 1
. PHE 30 30 6005 1
. HIS 31 31 6005 1
. GLU 32 32 6005 1
. LEU 33 33 6005 1
. ARG 34 34 6005 1
. SER 35 35 6005 1
. LEU 36 36 6005 1
. THR 37 37 6005 1
. ARG 38 38 6005 1
. HIS 39 39 6005 1
. PRO 40 40 6005 1
. LYS 41 41 6005 1
. TYR 42 42 6005 1
. LYS 43 43 6005 1
. THR 44 44 6005 1
. GLU 45 45 6005 1
. LEU 46 46 6005 1
. CYS 47 47 6005 1
. ARG 48 48 6005 1
. THR 49 49 6005 1
. PHE 50 50 6005 1
. HIS 51 51 6005 1
. THR 52 52 6005 1
. ILE 53 53 6005 1
. GLY 54 54 6005 1
. PHE 55 55 6005 1
. CYS 56 56 6005 1
. PRO 57 57 6005 1
. TYR 58 58 6005 1
. GLY 59 59 6005 1
. PRO 60 60 6005 1
. ARG 61 61 6005 1
. CYS 62 62 6005 1
. HIS 63 63 6005 1
. PHE 64 64 6005 1
. ILE 65 65 6005 1
. HIS 66 66 6005 1
. ASN 67 67 6005 1
. ALA 68 68 6005 1
. ASP 69 69 6005 1
. GLU 70 70 6005 1
stop_
save_
save_UUAUUUAUU
_Entity.Sf_category entity
_Entity.Sf_framecode UUAUUUAUU
_Entity.Entry_ID 6005
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name 5'-UUAUUUAUU-3'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code UUAUUUAUU
_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 ZN
_Entity.Nonpolymer_comp_label $chem_comp_ZN
_Entity.Number_of_monomers 7
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 2830
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
5'-UUAUUUAUU-3' common 6005 2
UUAUUUAUU abbreviation 6005 2
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 . U . 6005 2
2 . U . 6005 2
3 . A . 6005 2
4 . U . 6005 2
5 . U . 6005 2
6 . U . 6005 2
7 . A . 6005 2
8 . U . 6005 2
9 . U . 6005 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
. U 1 1 6005 2
. U 2 2 6005 2
. A 3 3 6005 2
. U 4 4 6005 2
. U 5 5 6005 2
. U 6 6 6005 2
. A 7 7 6005 2
. U 8 8 6005 2
. U 9 9 6005 2
stop_
save_
save_ZN
_Entity.Sf_category entity
_Entity.Sf_framecode ZN
_Entity.Entry_ID 6005
_Entity.ID 3
_Entity.BMRB_code .
_Entity.Name ZN
_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 ZN
_Entity.Nonpolymer_comp_label $chem_comp_ZN
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 3
_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 . ZN . 6005 3
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 6005
_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.Subvariant
_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.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $TIS11d . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . liver . . . . . . . . . . . . . . . . . 6005 1
2 2 $UUAUUUAUU . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6005 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 6005
_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_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_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.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $TIS11d . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET21a . . . . . . 6005 1
2 2 $UUAUUUAUU . vendor . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthesized by Dharmacon, Inc.' . . 6005 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_ZN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ZN
_Chem_comp.Entry_ID 6005
_Chem_comp.ID ZN
_Chem_comp.Provenance .
_Chem_comp.Name 'ZINC ION'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code ZN
_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 ZN
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_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 Zn
_Chem_comp.Formula_weight 65.409
_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 Mon Jul 25 12:26:23 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
InChI=1S/Zn/q+2 InChI InChI 1.03 6005 ZN
PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6005 ZN
[Zn++] SMILES CACTVS 3.341 6005 ZN
[Zn++] SMILES_CANONICAL CACTVS 3.341 6005 ZN
[Zn+2] SMILES ACDLabs 10.04 6005 ZN
[Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6005 ZN
[Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6005 ZN
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
zinc 'SYSTEMATIC NAME' ACDLabs 10.04 6005 ZN
'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6005 ZN
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
ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6005 ZN
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 6005
_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 'TIS11d TZF' [U-15N] . . 1 $TIS11d . . 0.5 . . mM . . . . 6005 1
2 5'-UUAUUUAUU-3' . . . 2 $UUAUUUAUU . . 0.5 . . mM . . . . 6005 1
3 TrisHCl . . . . . . . 10 . . mM . . . . 6005 1
4 KCl . . . . . . . 20 . . mM . . . . 6005 1
5 DTT . . . . . . . 2.5 . . mM . . . . 6005 1
6 ZnSO4 . . . . . . . 25 . . uM . . . . 6005 1
7 H20 . . . . . . . 95 . . % . . . . 6005 1
8 D2O . . . . . . . 5 . . % . . . . 6005 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 6005
_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 'TIS11d TZF' '[U-13C; U-15N]' . . 1 $TIS11d . . 0.5 . . mM . . . . 6005 2
2 5'-UUAUUUAUU-3' . . . 2 $UUAUUUAUU . . 0.5 . . mM . . . . 6005 2
3 TrisHCl . . . . . . . 10 . . mM . . . . 6005 2
4 KCl . . . . . . . 20 . . mM . . . . 6005 2
5 DTT . . . . . . . 2.5 . . mM . . . . 6005 2
6 ZnSO4 . . . . . . . 25 . . uM . . . . 6005 2
7 H20 . . . . . . . 95 . . % . . . . 6005 2
8 D2O . . . . . . . 5 . . % . . . . 6005 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 6005
_Sample.ID 3
_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 'TIS11d TZF' '[U-13C; U-15N]' . . 1 $TIS11d . . 0.5 . . mM . . . . 6005 3
2 5'-UUAUUUAUU-3' . . . 2 $UUAUUUAUU . . 0.5 . . mM . . . . 6005 3
3 Tris-HCl . . . . . . . 10 . . mM . . . . 6005 3
4 KCl . . . . . . . 20 . . mM . . . . 6005 3
5 DTT . . . . . . . 2.5 . . mM . . . . 6005 3
6 ZnSO4 . . . . . . . 25 . . uM . . . . 6005 3
7 D2O . . . . . . . 100 . . % . . . . 6005 3
stop_
save_
save_sample_4
_Sample.Sf_category sample
_Sample.Sf_framecode sample_4
_Sample.Entry_ID 6005
_Sample.ID 4
_Sample.Type d_bicell_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 'TIS11d TZF' '[U-13C; U-15N]' . . 1 $TIS11d . . 0.5 . . mM . . . . 6005 4
2 5'-UUAUUUAUU-3' . . . 2 $UUAUUUAUU . . 0.5 . . mM . . . . 6005 4
3 TrisHCl . . . . . . . 10 . . mM . . . . 6005 4
4 KCl . . . . . . . 20 . . mM . . . . 6005 4
5 DTT . . . . . . . 2.5 . . mM . . . . 6005 4
6 ZnSO4 . . . . . . . 25 . . uM . . . . 6005 4
7 'Pf1 filamentous phage' . . . . . . . 12 . . mg/mL . . . . 6005 4
8 D2O . . . . . . . 100 . . % . . . . 6005 4
stop_
save_
#######################
# Sample conditions #
#######################
save_Conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Conditions_1
_Sample_condition_list.Entry_ID 6005
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.02 . M 6005 1
pH 6.2 0.1 pH 6005 1
temperature 298 0.5 K 6005 1
stop_
save_
save_Conditions_2
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Conditions_2
_Sample_condition_list.Entry_ID 6005
_Sample_condition_list.ID 2
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.02 . M 6005 2
pH 6.2 0.1 pH 6005 2
temperature 298 0.5 K 6005 2
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Software.Sf_category software
_Software.Sf_framecode XWINNMR
_Software.Entry_ID 6005
_Software.ID 1
_Software.Name xwinnmr
_Software.Version 2.1
_Software.Details Bruker
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data collection' 6005 1
stop_
save_
save_NMRpipe
_Software.Sf_category software
_Software.Sf_framecode NMRpipe
_Software.Entry_ID 6005
_Software.ID 2
_Software.Name NMRPipe
_Software.Version 2.1
_Software.Details
;
Delaglio, F., Grzesiek, S., Vuister, G.W., Guang, Z., Pfeifer, J. and Bax, A.
(1995) J. Biomol. NMR 6, 277-293
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data processing' 6005 2
stop_
save_
save_NMRVIEW
_Software.Sf_category software
_Software.Sf_framecode NMRVIEW
_Software.Entry_ID 6005
_Software.ID 3
_Software.Name NMRView
_Software.Version 5.0
_Software.Details
;
Johnson, B.A. and Blevins, R.A.
(1994) J. Biomol. NMR 4, 603-614
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 6005 3
stop_
save_
save_SANE
_Software.Sf_category software
_Software.Sf_framecode SANE
_Software.Entry_ID 6005
_Software.ID 4
_Software.Name SANE
_Software.Version n/a
_Software.Details
;
Duggan, B.M., Legge, G.B., Dyson, H.J., & Wright, P.E.
(2001) J. Biomol. NMR 19, 321-329
In-house developed software
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'automatic NOE assignment' 6005 4
stop_
save_
save_DYANA
_Software.Sf_category software
_Software.Sf_framecode DYANA
_Software.Entry_ID 6005
_Software.ID 5
_Software.Name DYANA
_Software.Version 1.5
_Software.Details
;
Gunter, P., Mumenthaler, C. and Wuthrich, K.
(1997) J. Mol. Biol. 273, 283-298
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure determination' 6005 5
stop_
save_
save_AMBER
_Software.Sf_category software
_Software.Sf_framecode AMBER
_Software.Entry_ID 6005
_Software.ID 6
_Software.Name AMBER
_Software.Version 8.0
_Software.Details
;
Case, D.A., Pearlman, D.A., Caldwell, J.W., Cheatham III, T.E., Wang, J., Ross, W.S.
Simmerling, C., Darden, T., Merz, K.M., Stanton, R.V., Cheng, A., Vincent, J.J.
Crowley, M., Tsui, V., Gohlke, H., Radmer, R., et al. and Kollman, P.A. (1999) University
of California, San Francisco.
;
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'structure refinement' 6005 6
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 6005
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 6005
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model DMX
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_3
_NMR_spectrometer.Entry_ID 6005
_NMR_spectrometer.ID 3
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model Avance
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 900
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 6005
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Bruker Avance . 600 . . . 6005 1
2 spectrometer_2 Bruker DMX . 750 . . . 6005 1
3 spectrometer_3 Bruker Avance . 900 . . . 6005 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 6005
_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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
2 1H-15N-HMQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
3 1H-13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
4 1H-13C-CT-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
5 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
6 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
7 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
8 C(CO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
9 H(CCO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
10 CCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
11 CCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
12 H(C)CH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
13 H(C)CH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
14 (HB)CB(CGCD)HD . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
15 (HB)CB(CGCDCE)HE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
16 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
17 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
18 '3D 13C F1-edited, F3-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
19 '2D 13C double-half-filtered NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
20 '2D 13C double-half-filtered TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
21 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
22 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
23 HACAHB-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
24 '13C-{13CO} spin-echo difference CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
25 '13C-{15N} spin-echo difference CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
26 IPAP-[1H,15N]-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 1
27 IPAP-HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6005 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 6005
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.00 external direct 0.251449530 . . . . . . . . . 6005 1
H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.00000 . . . . . . . . . 6005 1
N 15 DSS 'methyl protons' . . . . ppm 0.00 external direct 0.101329118 . . . . . . . . . 6005 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_protein_shifts
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode protein_shifts
_Assigned_chem_shift_list.Entry_ID 6005
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Conditions_1
_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 $sample_1 . 6005 1
. . 3 $sample_3 . 6005 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 2 2 THR CA C 13 62.281 0.08 . 1 . . . . . . . . 6005 1
2 . 1 1 2 2 THR CB C 13 69.097 0.08 . 1 . . . . . . . . 6005 1
3 . 1 1 2 2 THR CG2 C 13 21.384 0.08 . 1 . . . . . . . . 6005 1
4 . 1 1 2 2 THR HA H 1 4.368 0.02 . 1 . . . . . . . . 6005 1
5 . 1 1 2 2 THR HB H 1 4.257 0.02 . 1 . . . . . . . . 6005 1
6 . 1 1 2 2 THR HG21 H 1 1.243 0.02 . 1 . . . . . . . . 6005 1
7 . 1 1 2 2 THR HG22 H 1 1.243 0.02 . 1 . . . . . . . . 6005 1
8 . 1 1 2 2 THR HG23 H 1 1.243 0.02 . 1 . . . . . . . . 6005 1
9 . 1 1 2 2 THR C C 13 176.609 0.08 . 1 . . . . . . . . 6005 1
10 . 1 1 3 3 ARG CG C 13 27.565 0.08 . 1 . . . . . . . . 6005 1
11 . 1 1 3 3 ARG H H 1 8.368 0.02 . 1 . . . . . . . . 6005 1
12 . 1 1 3 3 ARG HA H 1 4.100 0.02 . 1 . . . . . . . . 6005 1
13 . 1 1 3 3 ARG HB3 H 1 1.482 0.02 . 2 . . . . . . . . 6005 1
14 . 1 1 3 3 ARG HB2 H 1 1.250 0.02 . 2 . . . . . . . . 6005 1
15 . 1 1 3 3 ARG HD3 H 1 3.223 0.02 . 2 . . . . . . . . 6005 1
16 . 1 1 3 3 ARG HD2 H 1 3.128 0.02 . 2 . . . . . . . . 6005 1
17 . 1 1 3 3 ARG HE H 1 7.075 0.02 . 1 . . . . . . . . 6005 1
18 . 1 1 3 3 ARG HG3 H 1 1.606 0.02 . 2 . . . . . . . . 6005 1
19 . 1 1 3 3 ARG HG2 H 1 1.474 0.02 . 2 . . . . . . . . 6005 1
20 . 1 1 3 3 ARG N N 15 120.796 0.07 . 1 . . . . . . . . 6005 1
21 . 1 1 3 3 ARG NE N 15 115.589 0.07 . 1 . . . . . . . . 6005 1
22 . 1 1 3 3 ARG CA C 13 55.266 0.08 . 1 . . . . . . . . 6005 1
23 . 1 1 3 3 ARG CB C 13 29.490 0.08 . 1 . . . . . . . . 6005 1
24 . 1 1 3 3 ARG CD C 13 42.808 0.08 . 1 . . . . . . . . 6005 1
25 . 1 1 3 3 ARG C C 13 175.917 0.08 . 1 . . . . . . . . 6005 1
26 . 1 1 4 4 TYR CA C 13 59.056 0.08 . 1 . . . . . . . . 6005 1
27 . 1 1 4 4 TYR CB C 13 39.186 0.08 . 1 . . . . . . . . 6005 1
28 . 1 1 4 4 TYR CD1 C 13 132.617 0.08 . 3 . . . . . . . . 6005 1
29 . 1 1 4 4 TYR CE1 C 13 117.293 0.08 . 3 . . . . . . . . 6005 1
30 . 1 1 4 4 TYR H H 1 7.329 0.02 . 1 . . . . . . . . 6005 1
31 . 1 1 4 4 TYR HA H 1 3.910 0.02 . 1 . . . . . . . . 6005 1
32 . 1 1 4 4 TYR HB2 H 1 3.058 0.02 . 1 . . . . . . . . 6005 1
33 . 1 1 4 4 TYR HB3 H 1 2.587 0.02 . 1 . . . . . . . . 6005 1
34 . 1 1 4 4 TYR N N 15 123.822 0.07 . 1 . . . . . . . . 6005 1
35 . 1 1 4 4 TYR HD1 H 1 6.935 0.02 . 1 . . . . . . . . 6005 1
36 . 1 1 4 4 TYR HD2 H 1 6.935 0.02 . 1 . . . . . . . . 6005 1
37 . 1 1 4 4 TYR HE1 H 1 6.671 0.02 . 1 . . . . . . . . 6005 1
38 . 1 1 4 4 TYR HE2 H 1 6.671 0.02 . 1 . . . . . . . . 6005 1
39 . 1 1 4 4 TYR C C 13 173.884 0.08 . 1 . . . . . . . . 6005 1
40 . 1 1 5 5 LYS CA C 13 58.859 0.08 . 1 . . . . . . . . 6005 1
41 . 1 1 5 5 LYS CB C 13 29.822 0.08 . 1 . . . . . . . . 6005 1
42 . 1 1 5 5 LYS CD C 13 29.992 0.08 . 1 . . . . . . . . 6005 1
43 . 1 1 5 5 LYS CE C 13 42.369 0.08 . 1 . . . . . . . . 6005 1
44 . 1 1 5 5 LYS CG C 13 26.560 0.08 . 1 . . . . . . . . 6005 1
45 . 1 1 5 5 LYS H H 1 8.168 0.02 . 1 . . . . . . . . 6005 1
46 . 1 1 5 5 LYS HA H 1 3.251 0.02 . 1 . . . . . . . . 6005 1
47 . 1 1 5 5 LYS HB3 H 1 1.073 0.02 . 2 . . . . . . . . 6005 1
48 . 1 1 5 5 LYS HB2 H 1 0.975 0.02 . 2 . . . . . . . . 6005 1
49 . 1 1 5 5 LYS HE3 H 1 2.881 0.02 . 2 . . . . . . . . 6005 1
50 . 1 1 5 5 LYS HE2 H 1 2.477 0.02 . 2 . . . . . . . . 6005 1
51 . 1 1 5 5 LYS HG3 H 1 -0.280 0.02 . 2 . . . . . . . . 6005 1
52 . 1 1 5 5 LYS HG2 H 1 -0.475 0.02 . 2 . . . . . . . . 6005 1
53 . 1 1 5 5 LYS N N 15 122.688 0.07 . 1 . . . . . . . . 6005 1
54 . 1 1 5 5 LYS HD3 H 1 1.726 0.02 . 1 . . . . . . . . 6005 1
55 . 1 1 5 5 LYS HD2 H 1 1.726 0.02 . 1 . . . . . . . . 6005 1
56 . 1 1 5 5 LYS C C 13 173.383 0.08 . 1 . . . . . . . . 6005 1
57 . 1 1 6 6 THR CA C 13 61.880 0.08 . 1 . . . . . . . . 6005 1
58 . 1 1 6 6 THR CB C 13 70.477 0.08 . 1 . . . . . . . . 6005 1
59 . 1 1 6 6 THR CG2 C 13 29.870 0.08 . 1 . . . . . . . . 6005 1
60 . 1 1 6 6 THR H H 1 7.501 0.02 . 1 . . . . . . . . 6005 1
61 . 1 1 6 6 THR HA H 1 4.614 0.02 . 1 . . . . . . . . 6005 1
62 . 1 1 6 6 THR HB H 1 4.265 0.02 . 1 . . . . . . . . 6005 1
63 . 1 1 6 6 THR N N 15 106.465 0.07 . 1 . . . . . . . . 6005 1
64 . 1 1 6 6 THR HG21 H 1 0.924 0.02 . 1 . . . . . . . . 6005 1
65 . 1 1 6 6 THR HG22 H 1 0.924 0.02 . 1 . . . . . . . . 6005 1
66 . 1 1 6 6 THR HG23 H 1 0.924 0.02 . 1 . . . . . . . . 6005 1
67 . 1 1 6 6 THR C C 13 174.637 0.08 . 1 . . . . . . . . 6005 1
68 . 1 1 7 7 GLU CA C 13 54.611 0.08 . 1 . . . . . . . . 6005 1
69 . 1 1 7 7 GLU CB C 13 34.692 0.08 . 1 . . . . . . . . 6005 1
70 . 1 1 7 7 GLU CG C 13 37.240 0.08 . 1 . . . . . . . . 6005 1
71 . 1 1 7 7 GLU H H 1 9.025 0.02 . 1 . . . . . . . . 6005 1
72 . 1 1 7 7 GLU HA H 1 4.680 0.02 . 1 . . . . . . . . 6005 1
73 . 1 1 7 7 GLU HG3 H 1 2.534 0.02 . 2 . . . . . . . . 6005 1
74 . 1 1 7 7 GLU HG2 H 1 2.472 0.02 . 2 . . . . . . . . 6005 1
75 . 1 1 7 7 GLU N N 15 126.389 0.07 . 1 . . . . . . . . 6005 1
76 . 1 1 7 7 GLU HB3 H 1 2.166 0.02 . 1 . . . . . . . . 6005 1
77 . 1 1 7 7 GLU HB2 H 1 2.166 0.02 . 1 . . . . . . . . 6005 1
78 . 1 1 7 7 GLU C C 13 175.273 0.08 . 1 . . . . . . . . 6005 1
79 . 1 1 8 8 LEU CA C 13 55.653 0.08 . 1 . . . . . . . . 6005 1
80 . 1 1 8 8 LEU CB C 13 41.905 0.08 . 1 . . . . . . . . 6005 1
81 . 1 1 8 8 LEU CD1 C 13 25.711 0.08 . 2 . . . . . . . . 6005 1
82 . 1 1 8 8 LEU CD2 C 13 22.155 0.08 . 2 . . . . . . . . 6005 1
83 . 1 1 8 8 LEU CG C 13 26.862 0.08 . 1 . . . . . . . . 6005 1
84 . 1 1 8 8 LEU H H 1 8.882 0.02 . 1 . . . . . . . . 6005 1
85 . 1 1 8 8 LEU HA H 1 4.383 0.02 . 1 . . . . . . . . 6005 1
86 . 1 1 8 8 LEU HB2 H 1 1.800 0.02 . 1 . . . . . . . . 6005 1
87 . 1 1 8 8 LEU HB3 H 1 1.468 0.02 . 1 . . . . . . . . 6005 1
88 . 1 1 8 8 LEU HG H 1 1.787 0.02 . 1 . . . . . . . . 6005 1
89 . 1 1 8 8 LEU N N 15 125.966 0.07 . 1 . . . . . . . . 6005 1
90 . 1 1 8 8 LEU HD11 H 1 0.915 0.02 . 4 . . . . . . . . 6005 1
91 . 1 1 8 8 LEU HD12 H 1 0.915 0.02 . 4 . . . . . . . . 6005 1
92 . 1 1 8 8 LEU HD13 H 1 0.915 0.02 . 4 . . . . . . . . 6005 1
93 . 1 1 8 8 LEU HD21 H 1 0.642 0.02 . 4 . . . . . . . . 6005 1
94 . 1 1 8 8 LEU HD22 H 1 0.642 0.02 . 4 . . . . . . . . 6005 1
95 . 1 1 8 8 LEU HD23 H 1 0.642 0.02 . 4 . . . . . . . . 6005 1
96 . 1 1 8 8 LEU C C 13 177.058 0.08 . 1 . . . . . . . . 6005 1
97 . 1 1 9 9 CYS CA C 13 59.313 0.08 . 1 . . . . . . . . 6005 1
98 . 1 1 9 9 CYS CB C 13 31.864 0.08 . 1 . . . . . . . . 6005 1
99 . 1 1 9 9 CYS H H 1 9.672 0.02 . 1 . . . . . . . . 6005 1
100 . 1 1 9 9 CYS HA H 1 4.761 0.02 . 1 . . . . . . . . 6005 1
101 . 1 1 9 9 CYS HB2 H 1 3.243 0.02 . 1 . . . . . . . . 6005 1
102 . 1 1 9 9 CYS HB3 H 1 2.801 0.02 . 1 . . . . . . . . 6005 1
103 . 1 1 9 9 CYS N N 15 128.914 0.07 . 1 . . . . . . . . 6005 1
104 . 1 1 9 9 CYS C C 13 176.962 0.08 . 1 . . . . . . . . 6005 1
105 . 1 1 10 10 ARG HG3 H 1 1.785 0.02 . 2 . . . . . . . . 6005 1
106 . 1 1 10 10 ARG HG2 H 1 1.739 0.02 . 2 . . . . . . . . 6005 1
107 . 1 1 10 10 ARG N N 15 106.073 0.07 . 1 . . . . . . . . 6005 1
108 . 1 1 10 10 ARG NE N 15 114.400 0.07 . 1 . . . . . . . . 6005 1
109 . 1 1 10 10 ARG CA C 13 60.739 0.08 . 1 . . . . . . . . 6005 1
110 . 1 1 10 10 ARG CB C 13 27.938 0.08 . 1 . . . . . . . . 6005 1
111 . 1 1 10 10 ARG CD C 13 42.982 0.08 . 1 . . . . . . . . 6005 1
112 . 1 1 10 10 ARG CG C 13 27.118 0.08 . 1 . . . . . . . . 6005 1
113 . 1 1 10 10 ARG H H 1 10.880 0.02 . 1 . . . . . . . . 6005 1
114 . 1 1 10 10 ARG HA H 1 4.380 0.02 . 1 . . . . . . . . 6005 1
115 . 1 1 10 10 ARG HB3 H 1 1.775 0.02 . 2 . . . . . . . . 6005 1
116 . 1 1 10 10 ARG HB2 H 1 1.561 0.02 . 2 . . . . . . . . 6005 1
117 . 1 1 10 10 ARG HD3 H 1 3.117 0.02 . 2 . . . . . . . . 6005 1
118 . 1 1 10 10 ARG HD2 H 1 2.988 0.02 . 2 . . . . . . . . 6005 1
119 . 1 1 10 10 ARG HE H 1 7.150 0.02 . 1 . . . . . . . . 6005 1
120 . 1 1 11 11 PRO CA C 13 66.518 0.08 . 1 . . . . . . . . 6005 1
121 . 1 1 11 11 PRO CB C 13 31.471 0.08 . 1 . . . . . . . . 6005 1
122 . 1 1 11 11 PRO CD C 13 50.198 0.08 . 1 . . . . . . . . 6005 1
123 . 1 1 11 11 PRO CG C 13 28.773 0.08 . 1 . . . . . . . . 6005 1
124 . 1 1 11 11 PRO HA H 1 4.454 0.02 . 1 . . . . . . . . 6005 1
125 . 1 1 11 11 PRO HB3 H 1 2.480 0.02 . 2 . . . . . . . . 6005 1
126 . 1 1 11 11 PRO HB2 H 1 2.199 0.02 . 2 . . . . . . . . 6005 1
127 . 1 1 11 11 PRO HD3 H 1 5.197 0.02 . 2 . . . . . . . . 6005 1
128 . 1 1 11 11 PRO HD2 H 1 3.525 0.02 . 2 . . . . . . . . 6005 1
129 . 1 1 11 11 PRO HG3 H 1 2.696 0.02 . 2 . . . . . . . . 6005 1
130 . 1 1 11 11 PRO HG2 H 1 2.048 0.02 . 2 . . . . . . . . 6005 1
131 . 1 1 11 11 PRO C C 13 180.037 0.08 . 1 . . . . . . . . 6005 1
132 . 1 1 12 12 PHE CA C 13 62.581 0.08 . 1 . . . . . . . . 6005 1
133 . 1 1 12 12 PHE CB C 13 37.933 0.08 . 1 . . . . . . . . 6005 1
134 . 1 1 12 12 PHE CD1 C 13 130.170 0.08 . 3 . . . . . . . . 6005 1
135 . 1 1 12 12 PHE CE1 C 13 130.436 0.08 . 3 . . . . . . . . 6005 1
136 . 1 1 12 12 PHE H H 1 8.964 0.02 . 1 . . . . . . . . 6005 1
137 . 1 1 12 12 PHE HA H 1 3.813 0.02 . 1 . . . . . . . . 6005 1
138 . 1 1 12 12 PHE HB2 H 1 3.213 0.02 . 1 . . . . . . . . 6005 1
139 . 1 1 12 12 PHE HB3 H 1 3.283 0.02 . 1 . . . . . . . . 6005 1
140 . 1 1 12 12 PHE HZ H 1 6.057 0.02 . 1 . . . . . . . . 6005 1
141 . 1 1 12 12 PHE N N 15 123.039 0.07 . 1 . . . . . . . . 6005 1
142 . 1 1 12 12 PHE HD1 H 1 6.752 0.02 . 1 . . . . . . . . 6005 1
143 . 1 1 12 12 PHE HD2 H 1 6.752 0.02 . 1 . . . . . . . . 6005 1
144 . 1 1 12 12 PHE HE1 H 1 7.111 0.02 . 1 . . . . . . . . 6005 1
145 . 1 1 12 12 PHE HE2 H 1 7.111 0.02 . 1 . . . . . . . . 6005 1
146 . 1 1 12 12 PHE C C 13 179.630 0.08 . 1 . . . . . . . . 6005 1
147 . 1 1 13 13 GLU CA C 13 58.777 0.08 . 1 . . . . . . . . 6005 1
148 . 1 1 13 13 GLU CB C 13 30.224 0.08 . 1 . . . . . . . . 6005 1
149 . 1 1 13 13 GLU CG C 13 36.423 0.08 . 1 . . . . . . . . 6005 1
150 . 1 1 13 13 GLU H H 1 8.648 0.02 . 1 . . . . . . . . 6005 1
151 . 1 1 13 13 GLU HA H 1 4.017 0.02 . 1 . . . . . . . . 6005 1
152 . 1 1 13 13 GLU HB3 H 1 2.370 0.02 . 2 . . . . . . . . 6005 1
153 . 1 1 13 13 GLU HB2 H 1 2.248 0.02 . 2 . . . . . . . . 6005 1
154 . 1 1 13 13 GLU HG3 H 1 2.584 0.02 . 2 . . . . . . . . 6005 1
155 . 1 1 13 13 GLU HG2 H 1 2.388 0.02 . 2 . . . . . . . . 6005 1
156 . 1 1 13 13 GLU N N 15 122.341 0.07 . 1 . . . . . . . . 6005 1
157 . 1 1 13 13 GLU C C 13 178.737 0.08 . 1 . . . . . . . . 6005 1
158 . 1 1 14 14 GLU CA C 13 58.437 0.08 . 1 . . . . . . . . 6005 1
159 . 1 1 14 14 GLU CB C 13 30.396 0.08 . 1 . . . . . . . . 6005 1
160 . 1 1 14 14 GLU CG C 13 36.319 0.08 . 1 . . . . . . . . 6005 1
161 . 1 1 14 14 GLU H H 1 8.469 0.02 . 1 . . . . . . . . 6005 1
162 . 1 1 14 14 GLU HA H 1 4.125 0.02 . 1 . . . . . . . . 6005 1
163 . 1 1 14 14 GLU HB2 H 1 2.037 0.02 . 1 . . . . . . . . 6005 1
164 . 1 1 14 14 GLU HB3 H 1 2.118 0.02 . 1 . . . . . . . . 6005 1
165 . 1 1 14 14 GLU HG3 H 1 2.443 0.02 . 2 . . . . . . . . 6005 1
166 . 1 1 14 14 GLU HG2 H 1 2.254 0.02 . 2 . . . . . . . . 6005 1
167 . 1 1 14 14 GLU N N 15 117.440 0.07 . 1 . . . . . . . . 6005 1
168 . 1 1 14 14 GLU C C 13 178.704 0.08 . 1 . . . . . . . . 6005 1
169 . 1 1 15 15 SER CA C 13 58.638 0.08 . 1 . . . . . . . . 6005 1
170 . 1 1 15 15 SER CB C 13 67.009 0.08 . 1 . . . . . . . . 6005 1
171 . 1 1 15 15 SER H H 1 8.494 0.02 . 1 . . . . . . . . 6005 1
172 . 1 1 15 15 SER HA H 1 4.764 0.02 . 1 . . . . . . . . 6005 1
173 . 1 1 15 15 SER HB3 H 1 3.966 0.02 . 2 . . . . . . . . 6005 1
174 . 1 1 15 15 SER HB2 H 1 3.837 0.02 . 2 . . . . . . . . 6005 1
175 . 1 1 15 15 SER N N 15 112.152 0.07 . 1 . . . . . . . . 6005 1
176 . 1 1 15 15 SER C C 13 175.519 0.08 . 1 . . . . . . . . 6005 1
177 . 1 1 16 16 GLY CA C 13 45.076 0.08 . 1 . . . . . . . . 6005 1
178 . 1 1 16 16 GLY H H 1 8.352 0.02 . 1 . . . . . . . . 6005 1
179 . 1 1 16 16 GLY HA3 H 1 3.787 0.02 . 2 . . . . . . . . 6005 1
180 . 1 1 16 16 GLY HA2 H 1 2.777 0.02 . 2 . . . . . . . . 6005 1
181 . 1 1 16 16 GLY N N 15 114.082 0.07 . 1 . . . . . . . . 6005 1
182 . 1 1 16 16 GLY C C 13 172.377 0.08 . 1 . . . . . . . . 6005 1
183 . 1 1 17 17 THR CA C 13 59.819 0.08 . 1 . . . . . . . . 6005 1
184 . 1 1 17 17 THR CB C 13 70.802 0.08 . 1 . . . . . . . . 6005 1
185 . 1 1 17 17 THR CG2 C 13 20.222 0.08 . 1 . . . . . . . . 6005 1
186 . 1 1 17 17 THR H H 1 7.487 0.02 . 1 . . . . . . . . 6005 1
187 . 1 1 17 17 THR HA H 1 4.454 0.02 . 1 . . . . . . . . 6005 1
188 . 1 1 17 17 THR HB H 1 3.940 0.02 . 1 . . . . . . . . 6005 1
189 . 1 1 17 17 THR N N 15 112.660 0.07 . 1 . . . . . . . . 6005 1
190 . 1 1 17 17 THR HG21 H 1 0.993 0.02 . 1 . . . . . . . . 6005 1
191 . 1 1 17 17 THR HG22 H 1 0.993 0.02 . 1 . . . . . . . . 6005 1
192 . 1 1 17 17 THR HG23 H 1 0.993 0.02 . 1 . . . . . . . . 6005 1
193 . 1 1 17 17 THR C C 13 170.910 0.08 . 1 . . . . . . . . 6005 1
194 . 1 1 18 18 CYS CA C 13 58.742 0.08 . 1 . . . . . . . . 6005 1
195 . 1 1 18 18 CYS CB C 13 32.885 0.08 . 1 . . . . . . . . 6005 1
196 . 1 1 18 18 CYS H H 1 8.269 0.02 . 1 . . . . . . . . 6005 1
197 . 1 1 18 18 CYS HA H 1 4.676 0.02 . 1 . . . . . . . . 6005 1
198 . 1 1 18 18 CYS HB2 H 1 2.998 0.02 . 1 . . . . . . . . 6005 1
199 . 1 1 18 18 CYS HB3 H 1 2.745 0.02 . 1 . . . . . . . . 6005 1
200 . 1 1 18 18 CYS N N 15 124.318 0.07 . 1 . . . . . . . . 6005 1
201 . 1 1 18 18 CYS C C 13 177.363 0.08 . 1 . . . . . . . . 6005 1
202 . 1 1 19 19 LYS CA C 13 58.544 0.08 . 1 . . . . . . . . 6005 1
203 . 1 1 19 19 LYS CB C 13 31.867 0.08 . 1 . . . . . . . . 6005 1
204 . 1 1 19 19 LYS CD C 13 29.428 0.08 . 1 . . . . . . . . 6005 1
205 . 1 1 19 19 LYS CE C 13 41.941 0.08 . 1 . . . . . . . . 6005 1
206 . 1 1 19 19 LYS CG C 13 24.099 0.08 . 1 . . . . . . . . 6005 1
207 . 1 1 19 19 LYS H H 1 9.216 0.02 . 1 . . . . . . . . 6005 1
208 . 1 1 19 19 LYS HA H 1 4.245 0.02 . 1 . . . . . . . . 6005 1
209 . 1 1 19 19 LYS HB2 H 1 1.885 0.02 . 1 . . . . . . . . 6005 1
210 . 1 1 19 19 LYS HB3 H 1 1.800 0.02 . 1 . . . . . . . . 6005 1
211 . 1 1 19 19 LYS HD3 H 1 1.610 0.02 . 2 . . . . . . . . 6005 1
212 . 1 1 19 19 LYS HD2 H 1 1.562 0.02 . 2 . . . . . . . . 6005 1
213 . 1 1 19 19 LYS HE3 H 1 2.959 0.02 . 2 . . . . . . . . 6005 1
214 . 1 1 19 19 LYS HE2 H 1 2.786 0.02 . 2 . . . . . . . . 6005 1
215 . 1 1 19 19 LYS HG3 H 1 1.483 0.02 . 2 . . . . . . . . 6005 1
216 . 1 1 19 19 LYS HG2 H 1 0.835 0.02 . 2 . . . . . . . . 6005 1
217 . 1 1 19 19 LYS N N 15 131.637 0.07 . 1 . . . . . . . . 6005 1
218 . 1 1 19 19 LYS C C 13 177.272 0.08 . 1 . . . . . . . . 6005 1
219 . 1 1 20 20 TYR CA C 13 60.458 0.08 . 1 . . . . . . . . 6005 1
220 . 1 1 20 20 TYR CB C 13 38.333 0.08 . 1 . . . . . . . . 6005 1
221 . 1 1 20 20 TYR CD1 C 13 132.155 0.08 . 3 . . . . . . . . 6005 1
222 . 1 1 20 20 TYR CE1 C 13 117.616 0.08 . 3 . . . . . . . . 6005 1
223 . 1 1 20 20 TYR H H 1 9.289 0.02 . 1 . . . . . . . . 6005 1
224 . 1 1 20 20 TYR HA H 1 4.345 0.02 . 1 . . . . . . . . 6005 1
225 . 1 1 20 20 TYR HB2 H 1 3.230 0.02 . 1 . . . . . . . . 6005 1
226 . 1 1 20 20 TYR HB3 H 1 2.637 0.02 . 1 . . . . . . . . 6005 1
227 . 1 1 20 20 TYR N N 15 122.448 0.07 . 1 . . . . . . . . 6005 1
228 . 1 1 20 20 TYR HD1 H 1 7.143 0.02 . 1 . . . . . . . . 6005 1
229 . 1 1 20 20 TYR HD2 H 1 7.143 0.02 . 1 . . . . . . . . 6005 1
230 . 1 1 20 20 TYR HE1 H 1 6.783 0.02 . 1 . . . . . . . . 6005 1
231 . 1 1 20 20 TYR HE2 H 1 6.783 0.02 . 1 . . . . . . . . 6005 1
232 . 1 1 20 20 TYR C C 13 178.074 0.08 . 1 . . . . . . . . 6005 1
233 . 1 1 21 21 GLY CA C 13 47.575 0.08 . 1 . . . . . . . . 6005 1
234 . 1 1 21 21 GLY H H 1 8.018 0.02 . 1 . . . . . . . . 6005 1
235 . 1 1 21 21 GLY N N 15 111.028 0.07 . 1 . . . . . . . . 6005 1
236 . 1 1 21 21 GLY HA2 H 1 4.073 0.02 . 1 . . . . . . . . 6005 1
237 . 1 1 21 21 GLY HA3 H 1 4.073 0.02 . 1 . . . . . . . . 6005 1
238 . 1 1 21 21 GLY C C 13 176.807 0.08 . 1 . . . . . . . . 6005 1
239 . 1 1 22 22 GLU CA C 13 58.072 0.08 . 1 . . . . . . . . 6005 1
240 . 1 1 22 22 GLU CB C 13 29.104 0.08 . 1 . . . . . . . . 6005 1
241 . 1 1 22 22 GLU CG C 13 36.222 0.08 . 1 . . . . . . . . 6005 1
242 . 1 1 22 22 GLU H H 1 9.599 0.02 . 1 . . . . . . . . 6005 1
243 . 1 1 22 22 GLU HA H 1 4.301 0.02 . 1 . . . . . . . . 6005 1
244 . 1 1 22 22 GLU HB2 H 1 2.141 0.02 . 1 . . . . . . . . 6005 1
245 . 1 1 22 22 GLU HB3 H 1 2.275 0.02 . 1 . . . . . . . . 6005 1
246 . 1 1 22 22 GLU N N 15 128.536 0.07 . 1 . . . . . . . . 6005 1
247 . 1 1 22 22 GLU HG3 H 1 2.427 0.02 . 1 . . . . . . . . 6005 1
248 . 1 1 22 22 GLU HG2 H 1 2.427 0.02 . 1 . . . . . . . . 6005 1
249 . 1 1 22 22 GLU C C 13 177.208 0.08 . 1 . . . . . . . . 6005 1
250 . 1 1 23 23 LYS CA C 13 55.769 0.08 . 1 . . . . . . . . 6005 1
251 . 1 1 23 23 LYS CB C 13 32.127 0.08 . 1 . . . . . . . . 6005 1
252 . 1 1 23 23 LYS CD C 13 29.025 0.08 . 1 . . . . . . . . 6005 1
253 . 1 1 23 23 LYS CE C 13 42.043 0.08 . 1 . . . . . . . . 6005 1
254 . 1 1 23 23 LYS CG C 13 25.631 0.08 . 1 . . . . . . . . 6005 1
255 . 1 1 23 23 LYS H H 1 8.555 0.02 . 1 . . . . . . . . 6005 1
256 . 1 1 23 23 LYS HA H 1 4.498 0.02 . 1 . . . . . . . . 6005 1
257 . 1 1 23 23 LYS HG3 H 1 1.673 0.02 . 2 . . . . . . . . 6005 1
258 . 1 1 23 23 LYS HG2 H 1 1.556 0.02 . 2 . . . . . . . . 6005 1
259 . 1 1 23 23 LYS N N 15 119.618 0.07 . 1 . . . . . . . . 6005 1
260 . 1 1 23 23 LYS HB3 H 1 2.233 0.02 . 1 . . . . . . . . 6005 1
261 . 1 1 23 23 LYS HB2 H 1 2.233 0.02 . 1 . . . . . . . . 6005 1
262 . 1 1 23 23 LYS HD3 H 1 1.863 0.02 . 1 . . . . . . . . 6005 1
263 . 1 1 23 23 LYS HD2 H 1 1.863 0.02 . 1 . . . . . . . . 6005 1
264 . 1 1 23 23 LYS HE3 H 1 3.116 0.02 . 1 . . . . . . . . 6005 1
265 . 1 1 23 23 LYS HE2 H 1 3.116 0.02 . 1 . . . . . . . . 6005 1
266 . 1 1 23 23 LYS C C 13 176.244 0.08 . 1 . . . . . . . . 6005 1
267 . 1 1 24 24 CYS CA C 13 61.628 0.08 . 1 . . . . . . . . 6005 1
268 . 1 1 24 24 CYS CB C 13 31.512 0.08 . 1 . . . . . . . . 6005 1
269 . 1 1 24 24 CYS H H 1 7.509 0.02 . 1 . . . . . . . . 6005 1
270 . 1 1 24 24 CYS HA H 1 4.065 0.02 . 1 . . . . . . . . 6005 1
271 . 1 1 24 24 CYS HB2 H 1 3.189 0.02 . 1 . . . . . . . . 6005 1
272 . 1 1 24 24 CYS HB3 H 1 2.498 0.02 . 1 . . . . . . . . 6005 1
273 . 1 1 24 24 CYS N N 15 125.255 0.07 . 1 . . . . . . . . 6005 1
274 . 1 1 24 24 CYS C C 13 177.250 0.08 . 1 . . . . . . . . 6005 1
275 . 1 1 25 25 GLN CA C 13 55.042 0.08 . 1 . . . . . . . . 6005 1
276 . 1 1 25 25 GLN CB C 13 28.768 0.08 . 1 . . . . . . . . 6005 1
277 . 1 1 25 25 GLN CG C 13 34.432 0.08 . 1 . . . . . . . . 6005 1
278 . 1 1 25 25 GLN H H 1 8.945 0.02 . 1 . . . . . . . . 6005 1
279 . 1 1 25 25 GLN HA H 1 4.254 0.02 . 1 . . . . . . . . 6005 1
280 . 1 1 25 25 GLN HB2 H 1 1.421 0.02 . 1 . . . . . . . . 6005 1
281 . 1 1 25 25 GLN HB3 H 1 2.519 0.02 . 1 . . . . . . . . 6005 1
282 . 1 1 25 25 GLN HE22 H 1 7.202 0.02 . 2 . . . . . . . . 6005 1
283 . 1 1 25 25 GLN HE21 H 1 7.083 0.02 . 2 . . . . . . . . 6005 1
284 . 1 1 25 25 GLN HG3 H 1 2.638 0.02 . 2 . . . . . . . . 6005 1
285 . 1 1 25 25 GLN HG2 H 1 2.518 0.02 . 2 . . . . . . . . 6005 1
286 . 1 1 25 25 GLN N N 15 125.948 0.07 . 1 . . . . . . . . 6005 1
287 . 1 1 25 25 GLN NE2 N 15 115.549 0.07 . 1 . . . . . . . . 6005 1
288 . 1 1 25 25 GLN C C 13 175.081 0.08 . 1 . . . . . . . . 6005 1
289 . 1 1 26 26 PHE CA C 13 56.909 0.08 . 1 . . . . . . . . 6005 1
290 . 1 1 26 26 PHE CB C 13 39.299 0.08 . 1 . . . . . . . . 6005 1
291 . 1 1 26 26 PHE CZ C 13 125.985 0.08 . 1 . . . . . . . . 6005 1
292 . 1 1 26 26 PHE H H 1 9.513 0.02 . 1 . . . . . . . . 6005 1
293 . 1 1 26 26 PHE HA H 1 4.780 0.02 . 1 . . . . . . . . 6005 1
294 . 1 1 26 26 PHE HZ H 1 5.746 0.02 . 1 . . . . . . . . 6005 1
295 . 1 1 26 26 PHE N N 15 127.986 0.07 . 1 . . . . . . . . 6005 1
296 . 1 1 26 26 PHE HB3 H 1 2.861 0.02 . 1 . . . . . . . . 6005 1
297 . 1 1 26 26 PHE HB2 H 1 2.861 0.02 . 1 . . . . . . . . 6005 1
298 . 1 1 26 26 PHE HD1 H 1 6.567 0.02 . 1 . . . . . . . . 6005 1
299 . 1 1 26 26 PHE HD2 H 1 6.567 0.02 . 1 . . . . . . . . 6005 1
300 . 1 1 26 26 PHE C C 13 175.111 0.08 . 1 . . . . . . . . 6005 1
301 . 1 1 27 27 ALA CA C 13 52.901 0.08 . 1 . . . . . . . . 6005 1
302 . 1 1 27 27 ALA CB C 13 19.053 0.08 . 1 . . . . . . . . 6005 1
303 . 1 1 27 27 ALA H H 1 9.066 0.02 . 1 . . . . . . . . 6005 1
304 . 1 1 27 27 ALA HA H 1 3.633 0.02 . 1 . . . . . . . . 6005 1
305 . 1 1 27 27 ALA N N 15 125.133 0.07 . 1 . . . . . . . . 6005 1
306 . 1 1 27 27 ALA HB1 H 1 1.045 0.02 . 1 . . . . . . . . 6005 1
307 . 1 1 27 27 ALA HB2 H 1 1.045 0.02 . 1 . . . . . . . . 6005 1
308 . 1 1 27 27 ALA HB3 H 1 1.045 0.02 . 1 . . . . . . . . 6005 1
309 . 1 1 27 27 ALA C C 13 176.731 0.08 . 1 . . . . . . . . 6005 1
310 . 1 1 28 28 HIS CA C 13 52.819 0.08 . 1 . . . . . . . . 6005 1
311 . 1 1 28 28 HIS CB C 13 25.051 0.08 . 1 . . . . . . . . 6005 1
312 . 1 1 28 28 HIS CD2 C 13 123.909 0.08 . 1 . . . . . . . . 6005 1
313 . 1 1 28 28 HIS CE1 C 13 137.461 0.08 . 1 . . . . . . . . 6005 1
314 . 1 1 28 28 HIS H H 1 9.425 0.02 . 1 . . . . . . . . 6005 1
315 . 1 1 28 28 HIS HA H 1 4.378 0.02 . 1 . . . . . . . . 6005 1
316 . 1 1 28 28 HIS HB2 H 1 2.541 0.02 . 1 . . . . . . . . 6005 1
317 . 1 1 28 28 HIS HB3 H 1 0.962 0.02 . 1 . . . . . . . . 6005 1
318 . 1 1 28 28 HIS HD2 H 1 6.404 0.02 . 1 . . . . . . . . 6005 1
319 . 1 1 28 28 HIS HE1 H 1 7.926 0.02 . 1 . . . . . . . . 6005 1
320 . 1 1 28 28 HIS N N 15 129.137 0.07 . 1 . . . . . . . . 6005 1
321 . 1 1 28 28 HIS C C 13 174.046 0.08 . 1 . . . . . . . . 6005 1
322 . 1 1 29 29 GLY CA C 13 44.109 0.08 . 1 . . . . . . . . 6005 1
323 . 1 1 29 29 GLY H H 1 8.017 0.02 . 1 . . . . . . . . 6005 1
324 . 1 1 29 29 GLY HA3 H 1 4.491 0.02 . 2 . . . . . . . . 6005 1
325 . 1 1 29 29 GLY HA2 H 1 3.983 0.02 . 2 . . . . . . . . 6005 1
326 . 1 1 29 29 GLY N N 15 111.582 0.07 . 1 . . . . . . . . 6005 1
327 . 1 1 29 29 GLY C C 13 174.654 0.08 . 1 . . . . . . . . 6005 1
328 . 1 1 30 30 PHE CA C 13 60.711 0.08 . 1 . . . . . . . . 6005 1
329 . 1 1 30 30 PHE CB C 13 38.948 0.08 . 1 . . . . . . . . 6005 1
330 . 1 1 30 30 PHE CD1 C 13 130.883 0.08 . 3 . . . . . . . . 6005 1
331 . 1 1 30 30 PHE CE1 C 13 130.805 0.08 . 3 . . . . . . . . 6005 1
332 . 1 1 30 30 PHE H H 1 8.446 0.02 . 1 . . . . . . . . 6005 1
333 . 1 1 30 30 PHE HA H 1 4.054 0.02 . 1 . . . . . . . . 6005 1
334 . 1 1 30 30 PHE HB2 H 1 3.199 0.02 . 1 . . . . . . . . 6005 1
335 . 1 1 30 30 PHE HB3 H 1 3.093 0.02 . 1 . . . . . . . . 6005 1
336 . 1 1 30 30 PHE N N 15 118.886 0.07 . 1 . . . . . . . . 6005 1
337 . 1 1 30 30 PHE HD1 H 1 7.216 0.02 . 1 . . . . . . . . 6005 1
338 . 1 1 30 30 PHE HD2 H 1 7.216 0.02 . 1 . . . . . . . . 6005 1
339 . 1 1 30 30 PHE HE1 H 1 7.364 0.02 . 1 . . . . . . . . 6005 1
340 . 1 1 30 30 PHE HE2 H 1 7.364 0.02 . 1 . . . . . . . . 6005 1
341 . 1 1 31 31 HIS CA C 13 57.978 0.08 . 1 . . . . . . . . 6005 1
342 . 1 1 31 31 HIS CB C 13 28.258 0.08 . 1 . . . . . . . . 6005 1
343 . 1 1 31 31 HIS HA H 1 4.356 0.02 . 1 . . . . . . . . 6005 1
344 . 1 1 31 31 HIS HB3 H 1 3.238 0.02 . 2 . . . . . . . . 6005 1
345 . 1 1 31 31 HIS HB2 H 1 3.152 0.02 . 2 . . . . . . . . 6005 1
346 . 1 1 31 31 HIS C C 13 179.379 0.08 . 1 . . . . . . . . 6005 1
347 . 1 1 32 32 GLU CA C 13 56.028 0.08 . 1 . . . . . . . . 6005 1
348 . 1 1 32 32 GLU CB C 13 31.697 0.08 . 1 . . . . . . . . 6005 1
349 . 1 1 32 32 GLU CG C 13 36.676 0.08 . 1 . . . . . . . . 6005 1
350 . 1 1 32 32 GLU H H 1 7.184 0.02 . 1 . . . . . . . . 6005 1
351 . 1 1 32 32 GLU HA H 1 4.115 0.02 . 1 . . . . . . . . 6005 1
352 . 1 1 32 32 GLU HB2 H 1 1.598 0.02 . 1 . . . . . . . . 6005 1
353 . 1 1 32 32 GLU HB3 H 1 1.981 0.02 . 1 . . . . . . . . 6005 1
354 . 1 1 32 32 GLU HG3 H 1 2.053 0.02 . 2 . . . . . . . . 6005 1
355 . 1 1 32 32 GLU HG2 H 1 1.927 0.02 . 2 . . . . . . . . 6005 1
356 . 1 1 32 32 GLU N N 15 117.760 0.07 . 1 . . . . . . . . 6005 1
357 . 1 1 32 32 GLU C C 13 176.185 0.08 . 1 . . . . . . . . 6005 1
358 . 1 1 33 33 LEU CA C 13 55.808 0.08 . 1 . . . . . . . . 6005 1
359 . 1 1 33 33 LEU CB C 13 42.502 0.08 . 1 . . . . . . . . 6005 1
360 . 1 1 33 33 LEU CD1 C 13 25.254 0.08 . 2 . . . . . . . . 6005 1
361 . 1 1 33 33 LEU CD2 C 13 24.276 0.08 . 2 . . . . . . . . 6005 1
362 . 1 1 33 33 LEU CG C 13 26.811 0.08 . 1 . . . . . . . . 6005 1
363 . 1 1 33 33 LEU H H 1 7.016 0.02 . 1 . . . . . . . . 6005 1
364 . 1 1 33 33 LEU HA H 1 4.074 0.02 . 1 . . . . . . . . 6005 1
365 . 1 1 33 33 LEU HG H 1 1.325 0.02 . 1 . . . . . . . . 6005 1
366 . 1 1 33 33 LEU N N 15 120.446 0.07 . 1 . . . . . . . . 6005 1
367 . 1 1 33 33 LEU HB3 H 1 1.426 0.02 . 2 . . . . . . . . 6005 1
368 . 1 1 33 33 LEU HD11 H 1 0.784 0.02 . 4 . . . . . . . . 6005 1
369 . 1 1 33 33 LEU HD12 H 1 0.784 0.02 . 4 . . . . . . . . 6005 1
370 . 1 1 33 33 LEU HD13 H 1 0.784 0.02 . 4 . . . . . . . . 6005 1
371 . 1 1 33 33 LEU HD21 H 1 0.665 0.02 . 4 . . . . . . . . 6005 1
372 . 1 1 33 33 LEU HD22 H 1 0.665 0.02 . 4 . . . . . . . . 6005 1
373 . 1 1 33 33 LEU HD23 H 1 0.665 0.02 . 4 . . . . . . . . 6005 1
374 . 1 1 33 33 LEU C C 13 177.551 0.08 . 1 . . . . . . . . 6005 1
375 . 1 1 34 34 ARG CA C 13 54.474 0.08 . 1 . . . . . . . . 6005 1
376 . 1 1 34 34 ARG CB C 13 31.317 0.08 . 1 . . . . . . . . 6005 1
377 . 1 1 34 34 ARG CD C 13 43.326 0.08 . 1 . . . . . . . . 6005 1
378 . 1 1 34 34 ARG H H 1 8.683 0.02 . 1 . . . . . . . . 6005 1
379 . 1 1 34 34 ARG HA H 1 4.397 0.02 . 1 . . . . . . . . 6005 1
380 . 1 1 34 34 ARG HB2 H 1 1.441 0.02 . 1 . . . . . . . . 6005 1
381 . 1 1 34 34 ARG HB3 H 1 1.790 0.02 . 1 . . . . . . . . 6005 1
382 . 1 1 34 34 ARG HE H 1 7.390 0.02 . 1 . . . . . . . . 6005 1
383 . 1 1 34 34 ARG HG3 H 1 1.782 0.02 . 2 . . . . . . . . 6005 1
384 . 1 1 34 34 ARG HG2 H 1 1.546 0.02 . 2 . . . . . . . . 6005 1
385 . 1 1 34 34 ARG N N 15 127.726 0.07 . 1 . . . . . . . . 6005 1
386 . 1 1 34 34 ARG NE N 15 116.668 0.07 . 1 . . . . . . . . 6005 1
387 . 1 1 34 34 ARG HD3 H 1 3.160 0.02 . 1 . . . . . . . . 6005 1
388 . 1 1 34 34 ARG HD2 H 1 3.160 0.02 . 1 . . . . . . . . 6005 1
389 . 1 1 34 34 ARG C C 13 175.850 0.08 . 1 . . . . . . . . 6005 1
390 . 1 1 35 35 SER CB C 13 63.855 0.08 . 1 . . . . . . . . 6005 1
391 . 1 1 35 35 SER H H 1 8.368 0.02 . 1 . . . . . . . . 6005 1
392 . 1 1 35 35 SER HA H 1 4.306 0.02 . 1 . . . . . . . . 6005 1
393 . 1 1 35 35 SER N N 15 116.876 0.07 . 1 . . . . . . . . 6005 1
394 . 1 1 35 35 SER HB3 H 1 3.744 0.02 . 1 . . . . . . . . 6005 1
395 . 1 1 35 35 SER HB2 H 1 3.744 0.02 . 1 . . . . . . . . 6005 1
396 . 1 1 35 35 SER C C 13 173.892 0.08 . 1 . . . . . . . . 6005 1
397 . 1 1 36 36 LEU CA C 13 53.861 0.08 . 1 . . . . . . . . 6005 1
398 . 1 1 36 36 LEU CB C 13 44.154 0.08 . 1 . . . . . . . . 6005 1
399 . 1 1 36 36 LEU CD1 C 13 24.631 0.08 . 2 . . . . . . . . 6005 1
400 . 1 1 36 36 LEU H H 1 8.398 0.02 . 1 . . . . . . . . 6005 1
401 . 1 1 36 36 LEU HA H 1 4.472 0.02 . 1 . . . . . . . . 6005 1
402 . 1 1 36 36 LEU HB2 H 1 1.405 0.02 . 1 . . . . . . . . 6005 1
403 . 1 1 36 36 LEU HB3 H 1 1.480 0.02 . 1 . . . . . . . . 6005 1
404 . 1 1 36 36 LEU N N 15 125.958 0.07 . 1 . . . . . . . . 6005 1
405 . 1 1 36 36 LEU HD11 H 1 0.847 0.02 . 4 . . . . . . . . 6005 1
406 . 1 1 36 36 LEU HD12 H 1 0.847 0.02 . 4 . . . . . . . . 6005 1
407 . 1 1 36 36 LEU HD13 H 1 0.847 0.02 . 4 . . . . . . . . 6005 1
408 . 1 1 36 36 LEU C C 13 177.210 0.08 . 1 . . . . . . . . 6005 1
409 . 1 1 37 37 THR CA C 13 62.448 0.08 . 1 . . . . . . . . 6005 1
410 . 1 1 37 37 THR CB C 13 68.892 0.08 . 1 . . . . . . . . 6005 1
411 . 1 1 37 37 THR CG2 C 13 21.569 0.08 . 1 . . . . . . . . 6005 1
412 . 1 1 37 37 THR H H 1 8.413 0.02 . 1 . . . . . . . . 6005 1
413 . 1 1 37 37 THR HA H 1 4.113 0.02 . 1 . . . . . . . . 6005 1
414 . 1 1 37 37 THR HB H 1 3.955 0.02 . 1 . . . . . . . . 6005 1
415 . 1 1 37 37 THR N N 15 120.898 0.07 . 1 . . . . . . . . 6005 1
416 . 1 1 37 37 THR HG21 H 1 1.129 0.02 . 1 . . . . . . . . 6005 1
417 . 1 1 37 37 THR HG22 H 1 1.129 0.02 . 1 . . . . . . . . 6005 1
418 . 1 1 37 37 THR HG23 H 1 1.129 0.02 . 1 . . . . . . . . 6005 1
419 . 1 1 37 37 THR C C 13 174.251 0.08 . 1 . . . . . . . . 6005 1
420 . 1 1 38 38 ARG CA C 13 53.374 0.08 . 1 . . . . . . . . 6005 1
421 . 1 1 38 38 ARG CB C 13 31.935 0.08 . 1 . . . . . . . . 6005 1
422 . 1 1 38 38 ARG CD C 13 42.460 0.08 . 1 . . . . . . . . 6005 1
423 . 1 1 38 38 ARG CG C 13 26.164 0.08 . 1 . . . . . . . . 6005 1
424 . 1 1 38 38 ARG H H 1 8.595 0.02 . 1 . . . . . . . . 6005 1
425 . 1 1 38 38 ARG HA H 1 4.156 0.02 . 1 . . . . . . . . 6005 1
426 . 1 1 38 38 ARG HB2 H 1 1.424 0.02 . 1 . . . . . . . . 6005 1
427 . 1 1 38 38 ARG HB3 H 1 1.288 0.02 . 1 . . . . . . . . 6005 1
428 . 1 1 38 38 ARG HD3 H 1 2.147 0.02 . 2 . . . . . . . . 6005 1
429 . 1 1 38 38 ARG HD2 H 1 1.824 0.02 . 2 . . . . . . . . 6005 1
430 . 1 1 38 38 ARG HE H 1 6.886 0.02 . 1 . . . . . . . . 6005 1
431 . 1 1 38 38 ARG HG3 H 1 1.188 0.02 . 2 . . . . . . . . 6005 1
432 . 1 1 38 38 ARG HG2 H 1 1.049 0.02 . 2 . . . . . . . . 6005 1
433 . 1 1 38 38 ARG N N 15 127.045 0.07 . 1 . . . . . . . . 6005 1
434 . 1 1 38 38 ARG NE N 15 115.765 0.07 . 1 . . . . . . . . 6005 1
435 . 1 1 38 38 ARG C C 13 174.723 0.08 . 1 . . . . . . . . 6005 1
436 . 1 1 39 39 HIS CA C 13 56.301 0.08 . 1 . . . . . . . . 6005 1
437 . 1 1 39 39 HIS CB C 13 31.889 0.08 . 1 . . . . . . . . 6005 1
438 . 1 1 39 39 HIS CD2 C 13 117.889 0.08 . 1 . . . . . . . . 6005 1
439 . 1 1 39 39 HIS CE1 C 13 137.449 0.08 . 1 . . . . . . . . 6005 1
440 . 1 1 39 39 HIS H H 1 8.556 0.02 . 1 . . . . . . . . 6005 1
441 . 1 1 39 39 HIS HA H 1 4.360 0.02 . 1 . . . . . . . . 6005 1
442 . 1 1 39 39 HIS HB2 H 1 3.192 0.02 . 1 . . . . . . . . 6005 1
443 . 1 1 39 39 HIS HB3 H 1 2.654 0.02 . 1 . . . . . . . . 6005 1
444 . 1 1 39 39 HIS HD2 H 1 7.160 0.02 . 1 . . . . . . . . 6005 1
445 . 1 1 39 39 HIS HE1 H 1 7.536 0.02 . 1 . . . . . . . . 6005 1
446 . 1 1 39 39 HIS N N 15 125.578 0.07 . 1 . . . . . . . . 6005 1
447 . 1 1 40 40 PRO CA C 13 65.076 0.08 . 1 . . . . . . . . 6005 1
448 . 1 1 40 40 PRO CB C 13 32.129 0.08 . 1 . . . . . . . . 6005 1
449 . 1 1 40 40 PRO CD C 13 50.260 0.08 . 1 . . . . . . . . 6005 1
450 . 1 1 40 40 PRO CG C 13 27.325 0.08 . 1 . . . . . . . . 6005 1
451 . 1 1 40 40 PRO HA H 1 4.292 0.02 . 1 . . . . . . . . 6005 1
452 . 1 1 40 40 PRO HB3 H 1 2.295 0.02 . 2 . . . . . . . . 6005 1
453 . 1 1 40 40 PRO HB2 H 1 1.796 0.02 . 2 . . . . . . . . 6005 1
454 . 1 1 40 40 PRO HD3 H 1 3.431 0.02 . 2 . . . . . . . . 6005 1
455 . 1 1 40 40 PRO HD2 H 1 2.271 0.02 . 2 . . . . . . . . 6005 1
456 . 1 1 40 40 PRO HG3 H 1 1.809 0.02 . 2 . . . . . . . . 6005 1
457 . 1 1 40 40 PRO HG2 H 1 1.718 0.02 . 2 . . . . . . . . 6005 1
458 . 1 1 40 40 PRO C C 13 178.501 0.08 . 1 . . . . . . . . 6005 1
459 . 1 1 41 41 LYS CA C 13 54.950 0.08 . 1 . . . . . . . . 6005 1
460 . 1 1 41 41 LYS CB C 13 31.617 0.08 . 1 . . . . . . . . 6005 1
461 . 1 1 41 41 LYS CD C 13 29.006 0.08 . 1 . . . . . . . . 6005 1
462 . 1 1 41 41 LYS CE C 13 42.001 0.08 . 1 . . . . . . . . 6005 1
463 . 1 1 41 41 LYS CG C 13 26.056 0.08 . 1 . . . . . . . . 6005 1
464 . 1 1 41 41 LYS H H 1 0.316 0.02 . 1 . . . . . . . . 6005 1
465 . 1 1 41 41 LYS HA H 1 4.260 0.02 . 1 . . . . . . . . 6005 1
466 . 1 1 41 41 LYS HB3 H 1 1.672 0.02 . 2 . . . . . . . . 6005 1
467 . 1 1 41 41 LYS HB2 H 1 1.539 0.02 . 2 . . . . . . . . 6005 1
468 . 1 1 41 41 LYS HD3 H 1 1.820 0.02 . 2 . . . . . . . . 6005 1
469 . 1 1 41 41 LYS HD2 H 1 1.730 0.02 . 2 . . . . . . . . 6005 1
470 . 1 1 41 41 LYS HE3 H 1 3.044 0.02 . 2 . . . . . . . . 6005 1
471 . 1 1 41 41 LYS HE2 H 1 3.019 0.02 . 2 . . . . . . . . 6005 1
472 . 1 1 41 41 LYS HG3 H 1 1.561 0.02 . 2 . . . . . . . . 6005 1
473 . 1 1 41 41 LYS HG2 H 1 1.301 0.02 . 2 . . . . . . . . 6005 1
474 . 1 1 41 41 LYS C C 13 176.058 0.08 . 1 . . . . . . . . 6005 1
475 . 1 1 42 42 TYR CA C 13 59.681 0.08 . 1 . . . . . . . . 6005 1
476 . 1 1 42 42 TYR CB C 13 39.479 0.08 . 1 . . . . . . . . 6005 1
477 . 1 1 42 42 TYR CD1 C 13 132.556 0.08 . 3 . . . . . . . . 6005 1
478 . 1 1 42 42 TYR CE1 C 13 117.373 0.08 . 3 . . . . . . . . 6005 1
479 . 1 1 42 42 TYR H H 1 7.932 0.02 . 1 . . . . . . . . 6005 1
480 . 1 1 42 42 TYR HA H 1 3.660 0.02 . 1 . . . . . . . . 6005 1
481 . 1 1 42 42 TYR HB2 H 1 3.201 0.02 . 1 . . . . . . . . 6005 1
482 . 1 1 42 42 TYR HB3 H 1 2.691 0.02 . 1 . . . . . . . . 6005 1
483 . 1 1 42 42 TYR N N 15 123.501 0.07 . 1 . . . . . . . . 6005 1
484 . 1 1 42 42 TYR HD1 H 1 6.822 0.02 . 1 . . . . . . . . 6005 1
485 . 1 1 42 42 TYR HD2 H 1 6.822 0.02 . 1 . . . . . . . . 6005 1
486 . 1 1 42 42 TYR HE1 H 1 6.584 0.02 . 1 . . . . . . . . 6005 1
487 . 1 1 42 42 TYR HE2 H 1 6.584 0.02 . 1 . . . . . . . . 6005 1
488 . 1 1 42 42 TYR C C 13 174.188 0.08 . 1 . . . . . . . . 6005 1
489 . 1 1 43 43 LYS CA C 13 57.828 0.08 . 1 . . . . . . . . 6005 1
490 . 1 1 43 43 LYS CB C 13 29.948 0.08 . 1 . . . . . . . . 6005 1
491 . 1 1 43 43 LYS CD C 13 28.968 0.08 . 1 . . . . . . . . 6005 1
492 . 1 1 43 43 LYS CE C 13 42.050 0.08 . 1 . . . . . . . . 6005 1
493 . 1 1 43 43 LYS CG C 13 25.308 0.08 . 1 . . . . . . . . 6005 1
494 . 1 1 43 43 LYS H H 1 7.909 0.02 . 1 . . . . . . . . 6005 1
495 . 1 1 43 43 LYS HA H 1 3.106 0.02 . 1 . . . . . . . . 6005 1
496 . 1 1 43 43 LYS HB2 H 1 1.262 0.02 . 1 . . . . . . . . 6005 1
497 . 1 1 43 43 LYS HB3 H 1 1.406 0.02 . 1 . . . . . . . . 6005 1
498 . 1 1 43 43 LYS HD3 H 1 1.186 0.02 . 2 . . . . . . . . 6005 1
499 . 1 1 43 43 LYS HD2 H 1 0.969 0.02 . 2 . . . . . . . . 6005 1
500 . 1 1 43 43 LYS HE3 H 1 2.877 0.02 . 2 . . . . . . . . 6005 1
501 . 1 1 43 43 LYS HE2 H 1 2.737 0.02 . 2 . . . . . . . . 6005 1
502 . 1 1 43 43 LYS HG3 H 1 -0.027 0.02 . 2 . . . . . . . . 6005 1
503 . 1 1 43 43 LYS HG2 H 1 -0.350 0.02 . 2 . . . . . . . . 6005 1
504 . 1 1 43 43 LYS N N 15 121.795 0.07 . 1 . . . . . . . . 6005 1
505 . 1 1 43 43 LYS C C 13 173.663 0.08 . 1 . . . . . . . . 6005 1
506 . 1 1 44 44 THR CA C 13 62.235 0.08 . 1 . . . . . . . . 6005 1
507 . 1 1 44 44 THR CB C 13 71.454 0.08 . 1 . . . . . . . . 6005 1
508 . 1 1 44 44 THR CG2 C 13 21.186 0.08 . 1 . . . . . . . . 6005 1
509 . 1 1 44 44 THR H H 1 7.717 0.02 . 1 . . . . . . . . 6005 1
510 . 1 1 44 44 THR HA H 1 4.569 0.02 . 1 . . . . . . . . 6005 1
511 . 1 1 44 44 THR HB H 1 4.173 0.02 . 1 . . . . . . . . 6005 1
512 . 1 1 44 44 THR N N 15 106.267 0.07 . 1 . . . . . . . . 6005 1
513 . 1 1 44 44 THR HG21 H 1 1.035 0.02 . 1 . . . . . . . . 6005 1
514 . 1 1 44 44 THR HG22 H 1 1.035 0.02 . 1 . . . . . . . . 6005 1
515 . 1 1 44 44 THR HG23 H 1 1.035 0.02 . 1 . . . . . . . . 6005 1
516 . 1 1 44 44 THR C C 13 175.400 0.08 . 1 . . . . . . . . 6005 1
517 . 1 1 45 45 GLU CA C 13 54.087 0.08 . 1 . . . . . . . . 6005 1
518 . 1 1 45 45 GLU CB C 13 33.182 0.08 . 1 . . . . . . . . 6005 1
519 . 1 1 45 45 GLU CG C 13 35.859 0.08 . 1 . . . . . . . . 6005 1
520 . 1 1 45 45 GLU H H 1 9.241 0.02 . 1 . . . . . . . . 6005 1
521 . 1 1 45 45 GLU HA H 1 4.881 0.02 . 1 . . . . . . . . 6005 1
522 . 1 1 45 45 GLU HB2 H 1 2.062 0.02 . 1 . . . . . . . . 6005 1
523 . 1 1 45 45 GLU HB3 H 1 2.265 0.02 . 1 . . . . . . . . 6005 1
524 . 1 1 45 45 GLU N N 15 125.411 0.07 . 1 . . . . . . . . 6005 1
525 . 1 1 45 45 GLU HG3 H 1 2.508 0.02 . 1 . . . . . . . . 6005 1
526 . 1 1 45 45 GLU HG2 H 1 2.508 0.02 . 1 . . . . . . . . 6005 1
527 . 1 1 45 45 GLU C C 13 175.637 0.08 . 1 . . . . . . . . 6005 1
528 . 1 1 46 46 LEU CA C 13 56.112 0.08 . 1 . . . . . . . . 6005 1
529 . 1 1 46 46 LEU CB C 13 41.171 0.08 . 1 . . . . . . . . 6005 1
530 . 1 1 46 46 LEU CD1 C 13 24.689 0.08 . 2 . . . . . . . . 6005 1
531 . 1 1 46 46 LEU CD2 C 13 22.359 0.08 . 2 . . . . . . . . 6005 1
532 . 1 1 46 46 LEU CG C 13 26.809 0.08 . 1 . . . . . . . . 6005 1
533 . 1 1 46 46 LEU H H 1 8.937 0.02 . 1 . . . . . . . . 6005 1
534 . 1 1 46 46 LEU HA H 1 4.224 0.02 . 1 . . . . . . . . 6005 1
535 . 1 1 46 46 LEU HB2 H 1 1.657 0.02 . 1 . . . . . . . . 6005 1
536 . 1 1 46 46 LEU HB3 H 1 1.123 0.02 . 1 . . . . . . . . 6005 1
537 . 1 1 46 46 LEU HG H 1 1.667 0.02 . 1 . . . . . . . . 6005 1
538 . 1 1 46 46 LEU N N 15 123.263 0.07 . 1 . . . . . . . . 6005 1
539 . 1 1 46 46 LEU HD11 H 1 0.631 0.02 . 4 . . . . . . . . 6005 1
540 . 1 1 46 46 LEU HD12 H 1 0.631 0.02 . 4 . . . . . . . . 6005 1
541 . 1 1 46 46 LEU HD13 H 1 0.631 0.02 . 4 . . . . . . . . 6005 1
542 . 1 1 46 46 LEU HD21 H 1 0.538 0.02 . 4 . . . . . . . . 6005 1
543 . 1 1 46 46 LEU HD22 H 1 0.538 0.02 . 4 . . . . . . . . 6005 1
544 . 1 1 46 46 LEU HD23 H 1 0.538 0.02 . 4 . . . . . . . . 6005 1
545 . 1 1 46 46 LEU C C 13 177.604 0.08 . 1 . . . . . . . . 6005 1
546 . 1 1 47 47 CYS CA C 13 59.535 0.08 . 1 . . . . . . . . 6005 1
547 . 1 1 47 47 CYS CB C 13 31.697 0.08 . 1 . . . . . . . . 6005 1
548 . 1 1 47 47 CYS H H 1 9.577 0.02 . 1 . . . . . . . . 6005 1
549 . 1 1 47 47 CYS HA H 1 4.799 0.02 . 1 . . . . . . . . 6005 1
550 . 1 1 47 47 CYS HB3 H 1 3.412 0.02 . 2 . . . . . . . . 6005 1
551 . 1 1 47 47 CYS HB2 H 1 3.026 0.02 . 2 . . . . . . . . 6005 1
552 . 1 1 47 47 CYS N N 15 127.490 0.07 . 1 . . . . . . . . 6005 1
553 . 1 1 47 47 CYS C C 13 177.428 0.08 . 1 . . . . . . . . 6005 1
554 . 1 1 48 48 ARG CA C 13 58.842 0.08 . 1 . . . . . . . . 6005 1
555 . 1 1 48 48 ARG CB C 13 30.178 0.08 . 1 . . . . . . . . 6005 1
556 . 1 1 48 48 ARG CD C 13 43.269 0.08 . 1 . . . . . . . . 6005 1
557 . 1 1 48 48 ARG CG C 13 27.379 0.08 . 1 . . . . . . . . 6005 1
558 . 1 1 48 48 ARG H H 1 11.330 0.02 . 1 . . . . . . . . 6005 1
559 . 1 1 48 48 ARG HA H 1 4.279 0.02 . 1 . . . . . . . . 6005 1
560 . 1 1 48 48 ARG HB3 H 1 1.704 0.02 . 2 . . . . . . . . 6005 1
561 . 1 1 48 48 ARG HB2 H 1 1.650 0.02 . 2 . . . . . . . . 6005 1
562 . 1 1 48 48 ARG HE H 1 6.784 0.02 . 1 . . . . . . . . 6005 1
563 . 1 1 48 48 ARG HG3 H 1 1.577 0.02 . 2 . . . . . . . . 6005 1
564 . 1 1 48 48 ARG HG2 H 1 1.313 0.02 . 2 . . . . . . . . 6005 1
565 . 1 1 48 48 ARG N N 15 106.718 0.07 . 1 . . . . . . . . 6005 1
566 . 1 1 48 48 ARG NE N 15 113.999 0.07 . 1 . . . . . . . . 6005 1
567 . 1 1 48 48 ARG HD3 H 1 2.634 0.02 . 1 . . . . . . . . 6005 1
568 . 1 1 48 48 ARG HD2 H 1 2.634 0.02 . 1 . . . . . . . . 6005 1
569 . 1 1 48 48 ARG C C 13 177.834 0.08 . 1 . . . . . . . . 6005 1
570 . 1 1 49 49 THR CA C 13 65.291 0.08 . 1 . . . . . . . . 6005 1
571 . 1 1 49 49 THR CB C 13 68.473 0.08 . 1 . . . . . . . . 6005 1
572 . 1 1 49 49 THR CG2 C 13 23.631 0.08 . 1 . . . . . . . . 6005 1
573 . 1 1 49 49 THR H H 1 8.187 0.02 . 1 . . . . . . . . 6005 1
574 . 1 1 49 49 THR HA H 1 4.069 0.02 . 1 . . . . . . . . 6005 1
575 . 1 1 49 49 THR HB H 1 4.464 0.02 . 1 . . . . . . . . 6005 1
576 . 1 1 49 49 THR N N 15 121.260 0.07 . 1 . . . . . . . . 6005 1
577 . 1 1 49 49 THR HG21 H 1 1.555 0.02 . 1 . . . . . . . . 6005 1
578 . 1 1 49 49 THR HG22 H 1 1.555 0.02 . 1 . . . . . . . . 6005 1
579 . 1 1 49 49 THR HG23 H 1 1.555 0.02 . 1 . . . . . . . . 6005 1
580 . 1 1 49 49 THR C C 13 176.455 0.08 . 1 . . . . . . . . 6005 1
581 . 1 1 50 50 PHE CA C 13 62.117 0.08 . 1 . . . . . . . . 6005 1
582 . 1 1 50 50 PHE CB C 13 39.225 0.08 . 1 . . . . . . . . 6005 1
583 . 1 1 50 50 PHE H H 1 9.803 0.02 . 1 . . . . . . . . 6005 1
584 . 1 1 50 50 PHE HA H 1 3.419 0.02 . 1 . . . . . . . . 6005 1
585 . 1 1 50 50 PHE HB2 H 1 2.909 0.02 . 1 . . . . . . . . 6005 1
586 . 1 1 50 50 PHE HB3 H 1 2.829 0.02 . 1 . . . . . . . . 6005 1
587 . 1 1 50 50 PHE N N 15 126.830 0.07 . 1 . . . . . . . . 6005 1
588 . 1 1 50 50 PHE HD1 H 1 6.053 0.02 . 1 . . . . . . . . 6005 1
589 . 1 1 50 50 PHE HD2 H 1 6.053 0.02 . 1 . . . . . . . . 6005 1
590 . 1 1 50 50 PHE C C 13 178.083 0.08 . 1 . . . . . . . . 6005 1
591 . 1 1 51 51 HIS CA C 13 58.362 0.08 . 1 . . . . . . . . 6005 1
592 . 1 1 51 51 HIS CB C 13 29.140 0.08 . 1 . . . . . . . . 6005 1
593 . 1 1 51 51 HIS CD2 C 13 119.851 0.08 . 1 . . . . . . . . 6005 1
594 . 1 1 51 51 HIS H H 1 8.055 0.02 . 1 . . . . . . . . 6005 1
595 . 1 1 51 51 HIS HA H 1 4.327 0.02 . 1 . . . . . . . . 6005 1
596 . 1 1 51 51 HIS HB3 H 1 3.285 0.02 . 2 . . . . . . . . 6005 1
597 . 1 1 51 51 HIS HB2 H 1 3.486 0.02 . 2 . . . . . . . . 6005 1
598 . 1 1 51 51 HIS HD2 H 1 7.944 0.02 . 1 . . . . . . . . 6005 1
599 . 1 1 51 51 HIS N N 15 112.512 0.07 . 1 . . . . . . . . 6005 1
600 . 1 1 51 51 HIS C C 13 175.133 0.08 . 1 . . . . . . . . 6005 1
601 . 1 1 52 52 THR CA C 13 63.960 0.08 . 1 . . . . . . . . 6005 1
602 . 1 1 52 52 THR CB C 13 69.776 0.08 . 1 . . . . . . . . 6005 1
603 . 1 1 52 52 THR CG2 C 13 21.476 0.08 . 1 . . . . . . . . 6005 1
604 . 1 1 52 52 THR H H 1 7.644 0.02 . 1 . . . . . . . . 6005 1
605 . 1 1 52 52 THR HA H 1 4.402 0.02 . 1 . . . . . . . . 6005 1
606 . 1 1 52 52 THR HB H 1 4.206 0.02 . 1 . . . . . . . . 6005 1
607 . 1 1 52 52 THR N N 15 112.630 0.07 . 1 . . . . . . . . 6005 1
608 . 1 1 52 52 THR HG21 H 1 1.312 0.02 . 1 . . . . . . . . 6005 1
609 . 1 1 52 52 THR HG22 H 1 1.312 0.02 . 1 . . . . . . . . 6005 1
610 . 1 1 52 52 THR HG23 H 1 1.312 0.02 . 1 . . . . . . . . 6005 1
611 . 1 1 52 52 THR C C 13 175.921 0.08 . 1 . . . . . . . . 6005 1
612 . 1 1 53 53 ILE CA C 13 61.111 0.08 . 1 . . . . . . . . 6005 1
613 . 1 1 53 53 ILE CB C 13 39.207 0.08 . 1 . . . . . . . . 6005 1
614 . 1 1 53 53 ILE CD1 C 13 13.145 0.08 . 1 . . . . . . . . 6005 1
615 . 1 1 53 53 ILE CG1 C 13 27.183 0.08 . 1 . . . . . . . . 6005 1
616 . 1 1 53 53 ILE CG2 C 13 17.686 0.08 . 1 . . . . . . . . 6005 1
617 . 1 1 53 53 ILE H H 1 8.246 0.02 . 1 . . . . . . . . 6005 1
618 . 1 1 53 53 ILE HA H 1 4.482 0.02 . 1 . . . . . . . . 6005 1
619 . 1 1 53 53 ILE HB H 1 2.174 0.02 . 1 . . . . . . . . 6005 1
620 . 1 1 53 53 ILE HG13 H 1 1.417 0.02 . 2 . . . . . . . . 6005 1
621 . 1 1 53 53 ILE HG12 H 1 1.295 0.02 . 2 . . . . . . . . 6005 1
622 . 1 1 53 53 ILE N N 15 116.589 0.07 . 1 . . . . . . . . 6005 1
623 . 1 1 53 53 ILE HD11 H 1 0.801 0.02 . 1 . . . . . . . . 6005 1
624 . 1 1 53 53 ILE HD12 H 1 0.801 0.02 . 1 . . . . . . . . 6005 1
625 . 1 1 53 53 ILE HD13 H 1 0.801 0.02 . 1 . . . . . . . . 6005 1
626 . 1 1 53 53 ILE HG21 H 1 0.911 0.02 . 1 . . . . . . . . 6005 1
627 . 1 1 53 53 ILE HG22 H 1 0.911 0.02 . 1 . . . . . . . . 6005 1
628 . 1 1 53 53 ILE HG23 H 1 0.911 0.02 . 1 . . . . . . . . 6005 1
629 . 1 1 53 53 ILE C C 13 177.196 0.08 . 1 . . . . . . . . 6005 1
630 . 1 1 54 54 GLY CA C 13 45.144 0.08 . 1 . . . . . . . . 6005 1
631 . 1 1 54 54 GLY H H 1 7.322 0.02 . 1 . . . . . . . . 6005 1
632 . 1 1 54 54 GLY HA3 H 1 3.911 0.02 . 2 . . . . . . . . 6005 1
633 . 1 1 54 54 GLY HA2 H 1 3.156 0.02 . 2 . . . . . . . . 6005 1
634 . 1 1 54 54 GLY N N 15 109.837 0.07 . 1 . . . . . . . . 6005 1
635 . 1 1 54 54 GLY C C 13 172.279 0.08 . 1 . . . . . . . . 6005 1
636 . 1 1 55 55 PHE CA C 13 56.116 0.08 . 1 . . . . . . . . 6005 1
637 . 1 1 55 55 PHE CB C 13 41.792 0.08 . 1 . . . . . . . . 6005 1
638 . 1 1 55 55 PHE CD1 C 13 131.143 0.08 . 3 . . . . . . . . 6005 1
639 . 1 1 55 55 PHE CE1 C 13 129.143 0.08 . 3 . . . . . . . . 6005 1
640 . 1 1 55 55 PHE H H 1 7.026 0.02 . 1 . . . . . . . . 6005 1
641 . 1 1 55 55 PHE HA H 1 4.448 0.02 . 1 . . . . . . . . 6005 1
642 . 1 1 55 55 PHE HB3 H 1 2.616 0.02 . 2 . . . . . . . . 6005 1
643 . 1 1 55 55 PHE HB2 H 1 3.108 0.02 . 2 . . . . . . . . 6005 1
644 . 1 1 55 55 PHE N N 15 117.835 0.07 . 1 . . . . . . . . 6005 1
645 . 1 1 55 55 PHE HD1 H 1 7.091 0.02 . 1 . . . . . . . . 6005 1
646 . 1 1 55 55 PHE HD2 H 1 7.091 0.02 . 1 . . . . . . . . 6005 1
647 . 1 1 55 55 PHE HE1 H 1 7.308 0.02 . 1 . . . . . . . . 6005 1
648 . 1 1 55 55 PHE HE2 H 1 7.308 0.02 . 1 . . . . . . . . 6005 1
649 . 1 1 56 56 CYS CA C 13 54.867 0.08 . 1 . . . . . . . . 6005 1
650 . 1 1 56 56 CYS CB C 13 33.800 0.08 . 1 . . . . . . . . 6005 1
651 . 1 1 56 56 CYS H H 1 8.083 0.02 . 1 . . . . . . . . 6005 1
652 . 1 1 56 56 CYS HA H 1 4.909 0.02 . 1 . . . . . . . . 6005 1
653 . 1 1 56 56 CYS HB2 H 1 2.682 0.02 . 1 . . . . . . . . 6005 1
654 . 1 1 56 56 CYS HB3 H 1 2.814 0.02 . 1 . . . . . . . . 6005 1
655 . 1 1 56 56 CYS N N 15 125.869 0.07 . 1 . . . . . . . . 6005 1
656 . 1 1 57 57 PRO CA C 13 64.294 0.08 . 1 . . . . . . . . 6005 1
657 . 1 1 57 57 PRO CB C 13 31.622 0.08 . 1 . . . . . . . . 6005 1
658 . 1 1 57 57 PRO CD C 13 52.210 0.08 . 1 . . . . . . . . 6005 1
659 . 1 1 57 57 PRO CG C 13 26.800 0.08 . 1 . . . . . . . . 6005 1
660 . 1 1 57 57 PRO HA H 1 4.465 0.02 . 1 . . . . . . . . 6005 1
661 . 1 1 57 57 PRO HB3 H 1 2.385 0.02 . 2 . . . . . . . . 6005 1
662 . 1 1 57 57 PRO HB2 H 1 2.262 0.02 . 2 . . . . . . . . 6005 1
663 . 1 1 57 57 PRO HD3 H 1 4.366 0.02 . 2 . . . . . . . . 6005 1
664 . 1 1 57 57 PRO HD2 H 1 3.724 0.02 . 2 . . . . . . . . 6005 1
665 . 1 1 57 57 PRO HG3 H 1 2.191 0.02 . 2 . . . . . . . . 6005 1
666 . 1 1 57 57 PRO HG2 H 1 1.858 0.02 . 2 . . . . . . . . 6005 1
667 . 1 1 57 57 PRO C C 13 177.831 0.08 . 1 . . . . . . . . 6005 1
668 . 1 1 58 58 TYR CA C 13 60.539 0.08 . 1 . . . . . . . . 6005 1
669 . 1 1 58 58 TYR CB C 13 38.046 0.08 . 1 . . . . . . . . 6005 1
670 . 1 1 58 58 TYR CD1 C 13 131.495 0.08 . 3 . . . . . . . . 6005 1
671 . 1 1 58 58 TYR CE1 C 13 117.782 0.08 . 3 . . . . . . . . 6005 1
672 . 1 1 58 58 TYR H H 1 9.066 0.02 . 1 . . . . . . . . 6005 1
673 . 1 1 58 58 TYR HA H 1 4.441 0.02 . 1 . . . . . . . . 6005 1
674 . 1 1 58 58 TYR HB2 H 1 3.342 0.02 . 1 . . . . . . . . 6005 1
675 . 1 1 58 58 TYR HB3 H 1 2.539 0.02 . 1 . . . . . . . . 6005 1
676 . 1 1 58 58 TYR N N 15 122.055 0.07 . 1 . . . . . . . . 6005 1
677 . 1 1 58 58 TYR HD1 H 1 6.928 0.02 . 1 . . . . . . . . 6005 1
678 . 1 1 58 58 TYR HD2 H 1 6.928 0.02 . 1 . . . . . . . . 6005 1
679 . 1 1 58 58 TYR HE1 H 1 6.715 0.02 . 1 . . . . . . . . 6005 1
680 . 1 1 58 58 TYR HE2 H 1 6.715 0.02 . 1 . . . . . . . . 6005 1
681 . 1 1 58 58 TYR C C 13 177.872 0.08 . 1 . . . . . . . . 6005 1
682 . 1 1 59 59 GLY CA C 13 45.756 0.08 . 1 . . . . . . . . 6005 1
683 . 1 1 59 59 GLY H H 1 7.943 0.02 . 1 . . . . . . . . 6005 1
684 . 1 1 59 59 GLY HA3 H 1 4.446 0.02 . 2 . . . . . . . . 6005 1
685 . 1 1 59 59 GLY HA2 H 1 3.968 0.02 . 2 . . . . . . . . 6005 1
686 . 1 1 59 59 GLY N N 15 110.422 0.07 . 1 . . . . . . . . 6005 1
687 . 1 1 60 60 PRO CA C 13 63.945 0.08 . 1 . . . . . . . . 6005 1
688 . 1 1 60 60 PRO CB C 13 32.329 0.08 . 1 . . . . . . . . 6005 1
689 . 1 1 60 60 PRO CD C 13 51.660 0.08 . 1 . . . . . . . . 6005 1
690 . 1 1 60 60 PRO CG C 13 26.893 0.08 . 1 . . . . . . . . 6005 1
691 . 1 1 60 60 PRO HA H 1 4.648 0.02 . 1 . . . . . . . . 6005 1
692 . 1 1 60 60 PRO HB3 H 1 2.500 0.02 . 2 . . . . . . . . 6005 1
693 . 1 1 60 60 PRO HB2 H 1 2.245 0.02 . 2 . . . . . . . . 6005 1
694 . 1 1 60 60 PRO HD3 H 1 4.186 0.02 . 2 . . . . . . . . 6005 1
695 . 1 1 60 60 PRO HD2 H 1 3.945 0.02 . 2 . . . . . . . . 6005 1
696 . 1 1 60 60 PRO HG3 H 1 2.209 0.02 . 2 . . . . . . . . 6005 1
697 . 1 1 60 60 PRO HG2 H 1 2.153 0.02 . 2 . . . . . . . . 6005 1
698 . 1 1 60 60 PRO C C 13 177.630 0.08 . 1 . . . . . . . . 6005 1
699 . 1 1 61 61 ARG CA C 13 56.467 0.08 . 1 . . . . . . . . 6005 1
700 . 1 1 61 61 ARG CB C 13 29.990 0.08 . 1 . . . . . . . . 6005 1
701 . 1 1 61 61 ARG CD C 13 43.375 0.08 . 1 . . . . . . . . 6005 1
702 . 1 1 61 61 ARG CG C 13 28.120 0.08 . 1 . . . . . . . . 6005 1
703 . 1 1 61 61 ARG H H 1 8.473 0.02 . 1 . . . . . . . . 6005 1
704 . 1 1 61 61 ARG HA H 1 4.583 0.02 . 1 . . . . . . . . 6005 1
705 . 1 1 61 61 ARG HD3 H 1 3.765 0.02 . 2 . . . . . . . . 6005 1
706 . 1 1 61 61 ARG HD2 H 1 3.481 0.02 . 2 . . . . . . . . 6005 1
707 . 1 1 61 61 ARG HE H 1 8.846 0.02 . 1 . . . . . . . . 6005 1
708 . 1 1 61 61 ARG HG3 H 1 1.972 0.02 . 2 . . . . . . . . 6005 1
709 . 1 1 61 61 ARG HG2 H 1 1.908 0.02 . 2 . . . . . . . . 6005 1
710 . 1 1 61 61 ARG N N 15 118.597 0.07 . 1 . . . . . . . . 6005 1
711 . 1 1 61 61 ARG NE N 15 117.181 0.07 . 1 . . . . . . . . 6005 1
712 . 1 1 61 61 ARG HB3 H 1 2.383 0.02 . 1 . . . . . . . . 6005 1
713 . 1 1 61 61 ARG HB2 H 1 2.383 0.02 . 1 . . . . . . . . 6005 1
714 . 1 1 61 61 ARG C C 13 175.814 0.08 . 1 . . . . . . . . 6005 1
715 . 1 1 62 62 CYS CA C 13 61.330 0.08 . 1 . . . . . . . . 6005 1
716 . 1 1 62 62 CYS CB C 13 31.090 0.08 . 1 . . . . . . . . 6005 1
717 . 1 1 62 62 CYS H H 1 7.573 0.02 . 1 . . . . . . . . 6005 1
718 . 1 1 62 62 CYS HA H 1 3.998 0.02 . 1 . . . . . . . . 6005 1
719 . 1 1 62 62 CYS HB2 H 1 2.987 0.02 . 1 . . . . . . . . 6005 1
720 . 1 1 62 62 CYS HB3 H 1 2.351 0.02 . 1 . . . . . . . . 6005 1
721 . 1 1 62 62 CYS N N 15 124.656 0.07 . 1 . . . . . . . . 6005 1
722 . 1 1 62 62 CYS C C 13 177.347 0.08 . 1 . . . . . . . . 6005 1
723 . 1 1 63 63 HIS CA C 13 54.959 0.08 . 1 . . . . . . . . 6005 1
724 . 1 1 63 63 HIS CB C 13 29.418 0.08 . 1 . . . . . . . . 6005 1
725 . 1 1 63 63 HIS H H 1 9.008 0.02 . 1 . . . . . . . . 6005 1
726 . 1 1 63 63 HIS HA H 1 4.589 0.02 . 1 . . . . . . . . 6005 1
727 . 1 1 63 63 HIS HB2 H 1 2.345 0.02 . 1 . . . . . . . . 6005 1
728 . 1 1 63 63 HIS HB3 H 1 3.496 0.02 . 1 . . . . . . . . 6005 1
729 . 1 1 63 63 HIS N N 15 126.973 0.07 . 1 . . . . . . . . 6005 1
730 . 1 1 63 63 HIS C C 13 174.359 0.08 . 1 . . . . . . . . 6005 1
731 . 1 1 64 64 PHE CA C 13 56.933 0.08 . 1 . . . . . . . . 6005 1
732 . 1 1 64 64 PHE CB C 13 39.245 0.08 . 1 . . . . . . . . 6005 1
733 . 1 1 64 64 PHE CD1 C 13 130.248 0.08 . 3 . . . . . . . . 6005 1
734 . 1 1 64 64 PHE CE1 C 13 128.524 0.08 . 3 . . . . . . . . 6005 1
735 . 1 1 64 64 PHE CZ C 13 125.608 0.08 . 1 . . . . . . . . 6005 1
736 . 1 1 64 64 PHE H H 1 9.176 0.02 . 1 . . . . . . . . 6005 1
737 . 1 1 64 64 PHE HA H 1 4.774 0.02 . 1 . . . . . . . . 6005 1
738 . 1 1 64 64 PHE HB3 H 1 2.939 0.02 . 2 . . . . . . . . 6005 1
739 . 1 1 64 64 PHE HB2 H 1 2.839 0.02 . 2 . . . . . . . . 6005 1
740 . 1 1 64 64 PHE HZ H 1 5.766 0.02 . 1 . . . . . . . . 6005 1
741 . 1 1 64 64 PHE N N 15 127.853 0.07 . 1 . . . . . . . . 6005 1
742 . 1 1 64 64 PHE HD1 H 1 6.554 0.02 . 1 . . . . . . . . 6005 1
743 . 1 1 64 64 PHE HD2 H 1 6.554 0.02 . 1 . . . . . . . . 6005 1
744 . 1 1 64 64 PHE HE1 H 1 6.132 0.02 . 1 . . . . . . . . 6005 1
745 . 1 1 64 64 PHE HE2 H 1 6.132 0.02 . 1 . . . . . . . . 6005 1
746 . 1 1 64 64 PHE C C 13 174.433 0.08 . 1 . . . . . . . . 6005 1
747 . 1 1 65 65 ILE CA C 13 63.915 0.08 . 1 . . . . . . . . 6005 1
748 . 1 1 65 65 ILE CB C 13 40.047 0.08 . 1 . . . . . . . . 6005 1
749 . 1 1 65 65 ILE CD1 C 13 14.063 0.08 . 1 . . . . . . . . 6005 1
750 . 1 1 65 65 ILE CG1 C 13 28.388 0.08 . 1 . . . . . . . . 6005 1
751 . 1 1 65 65 ILE CG2 C 13 16.161 0.08 . 1 . . . . . . . . 6005 1
752 . 1 1 65 65 ILE H H 1 9.209 0.02 . 1 . . . . . . . . 6005 1
753 . 1 1 65 65 ILE HA H 1 3.373 0.02 . 1 . . . . . . . . 6005 1
754 . 1 1 65 65 ILE HB H 1 1.531 0.02 . 1 . . . . . . . . 6005 1
755 . 1 1 65 65 ILE HG13 H 1 1.101 0.02 . 2 . . . . . . . . 6005 1
756 . 1 1 65 65 ILE HG12 H 1 0.573 0.02 . 2 . . . . . . . . 6005 1
757 . 1 1 65 65 ILE N N 15 120.680 0.07 . 1 . . . . . . . . 6005 1
758 . 1 1 65 65 ILE HD11 H 1 0.506 0.02 . 1 . . . . . . . . 6005 1
759 . 1 1 65 65 ILE HD12 H 1 0.506 0.02 . 1 . . . . . . . . 6005 1
760 . 1 1 65 65 ILE HD13 H 1 0.506 0.02 . 1 . . . . . . . . 6005 1
761 . 1 1 65 65 ILE HG21 H 1 0.756 0.02 . 1 . . . . . . . . 6005 1
762 . 1 1 65 65 ILE HG22 H 1 0.756 0.02 . 1 . . . . . . . . 6005 1
763 . 1 1 65 65 ILE HG23 H 1 0.756 0.02 . 1 . . . . . . . . 6005 1
764 . 1 1 65 65 ILE C C 13 178.130 0.08 . 1 . . . . . . . . 6005 1
765 . 1 1 66 66 HIS CA C 13 53.474 0.08 . 1 . . . . . . . . 6005 1
766 . 1 1 66 66 HIS CB C 13 26.411 0.08 . 1 . . . . . . . . 6005 1
767 . 1 1 66 66 HIS CD2 C 13 122.791 0.08 . 1 . . . . . . . . 6005 1
768 . 1 1 66 66 HIS CE1 C 13 138.333 0.08 . 1 . . . . . . . . 6005 1
769 . 1 1 66 66 HIS H H 1 9.070 0.02 . 1 . . . . . . . . 6005 1
770 . 1 1 66 66 HIS HA H 1 4.396 0.02 . 1 . . . . . . . . 6005 1
771 . 1 1 66 66 HIS HB2 H 1 2.870 0.02 . 1 . . . . . . . . 6005 1
772 . 1 1 66 66 HIS HB3 H 1 1.246 0.02 . 1 . . . . . . . . 6005 1
773 . 1 1 66 66 HIS HD2 H 1 6.484 0.02 . 1 . . . . . . . . 6005 1
774 . 1 1 66 66 HIS HE1 H 1 7.913 0.02 . 1 . . . . . . . . 6005 1
775 . 1 1 66 66 HIS N N 15 130.462 0.07 . 1 . . . . . . . . 6005 1
776 . 1 1 66 66 HIS C C 13 172.885 0.08 . 1 . . . . . . . . 6005 1
777 . 1 1 67 67 ASN CA C 13 55.986 0.08 . 1 . . . . . . . . 6005 1
778 . 1 1 67 67 ASN H H 1 7.900 0.02 . 1 . . . . . . . . 6005 1
779 . 1 1 67 67 ASN HA H 1 4.816 0.02 . 1 . . . . . . . . 6005 1
780 . 1 1 67 67 ASN HD22 H 1 7.841 0.02 . 2 . . . . . . . . 6005 1
781 . 1 1 67 67 ASN HD21 H 1 7.200 0.02 . 2 . . . . . . . . 6005 1
782 . 1 1 67 67 ASN N N 15 120.206 0.07 . 1 . . . . . . . . 6005 1
783 . 1 1 67 67 ASN ND2 N 15 114.294 0.07 . 1 . . . . . . . . 6005 1
784 . 1 1 67 67 ASN HB3 H 1 2.924 0.02 . 1 . . . . . . . . 6005 1
785 . 1 1 67 67 ASN HB2 H 1 2.924 0.02 . 1 . . . . . . . . 6005 1
786 . 1 1 67 67 ASN C C 13 175.390 0.08 . 1 . . . . . . . . 6005 1
787 . 1 1 68 68 ALA CA C 13 53.196 0.08 . 1 . . . . . . . . 6005 1
788 . 1 1 68 68 ALA CB C 13 18.826 0.08 . 1 . . . . . . . . 6005 1
789 . 1 1 68 68 ALA H H 1 8.625 0.02 . 1 . . . . . . . . 6005 1
790 . 1 1 68 68 ALA HA H 1 4.205 0.02 . 1 . . . . . . . . 6005 1
791 . 1 1 68 68 ALA N N 15 125.121 0.07 . 1 . . . . . . . . 6005 1
792 . 1 1 68 68 ALA HB1 H 1 1.426 0.02 . 1 . . . . . . . . 6005 1
793 . 1 1 68 68 ALA HB2 H 1 1.426 0.02 . 1 . . . . . . . . 6005 1
794 . 1 1 68 68 ALA HB3 H 1 1.426 0.02 . 1 . . . . . . . . 6005 1
795 . 1 1 68 68 ALA C C 13 177.549 0.08 . 1 . . . . . . . . 6005 1
796 . 1 1 69 69 ASP CA C 13 54.134 0.08 . 1 . . . . . . . . 6005 1
797 . 1 1 69 69 ASP CB C 13 40.880 0.08 . 1 . . . . . . . . 6005 1
798 . 1 1 69 69 ASP H H 1 8.385 0.02 . 1 . . . . . . . . 6005 1
799 . 1 1 69 69 ASP HA H 1 4.635 0.02 . 1 . . . . . . . . 6005 1
800 . 1 1 69 69 ASP HB2 H 1 2.675 0.02 . 1 . . . . . . . . 6005 1
801 . 1 1 69 69 ASP HB3 H 1 2.758 0.02 . 1 . . . . . . . . 6005 1
802 . 1 1 69 69 ASP N N 15 118.885 0.07 . 1 . . . . . . . . 6005 1
803 . 1 1 69 69 ASP C C 13 175.363 0.08 . 1 . . . . . . . . 6005 1
804 . 1 1 70 70 GLU CA C 13 58.063 0.08 . 1 . . . . . . . . 6005 1
805 . 1 1 70 70 GLU CB C 13 31.384 0.08 . 1 . . . . . . . . 6005 1
806 . 1 1 70 70 GLU H H 1 7.727 0.02 . 1 . . . . . . . . 6005 1
807 . 1 1 70 70 GLU HA H 1 4.135 0.02 . 1 . . . . . . . . 6005 1
808 . 1 1 70 70 GLU HB3 H 1 2.032 0.02 . 2 . . . . . . . . 6005 1
809 . 1 1 70 70 GLU HB2 H 1 1.938 0.02 . 2 . . . . . . . . 6005 1
810 . 1 1 70 70 GLU N N 15 126.287 0.07 . 1 . . . . . . . . 6005 1
811 . 1 1 70 70 GLU HG3 H 1 2.222 0.02 . 1 . . . . . . . . 6005 1
812 . 1 1 70 70 GLU HG2 H 1 2.222 0.02 . 1 . . . . . . . . 6005 1
stop_
save_
save_rna_shifts
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode rna_shifts
_Assigned_chem_shift_list.Entry_ID 6005
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Conditions_1
_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 $sample_1 . 6005 2
. . 3 $sample_3 . 6005 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 2 2 1 1 U H1' H 1 6.024 0.02 . 1 . . . . . . . . 6005 2
2 . 2 2 2 2 U H6 H 1 7.616 0.02 . 1 . . . . . . . . 6005 2
3 . 2 2 3 3 A H2 H 1 8.165 0.02 . 1 . . . . . . . . 6005 2
4 . 2 2 3 3 A H3' H 1 4.855 0.02 . 1 . . . . . . . . 6005 2
5 . 2 2 3 3 A H8 H 1 8.393 0.02 . 1 . . . . . . . . 6005 2
6 . 2 2 4 4 U H1' H 1 5.152 0.02 . 1 . . . . . . . . 6005 2
7 . 2 2 4 4 U H5 H 1 6.128 0.02 . 1 . . . . . . . . 6005 2
8 . 2 2 4 4 U H6 H 1 7.994 0.02 . 1 . . . . . . . . 6005 2
9 . 2 2 5 5 U H1' H 1 6.372 0.02 . 1 . . . . . . . . 6005 2
10 . 2 2 5 5 U H5 H 1 5.731 0.02 . 1 . . . . . . . . 6005 2
11 . 2 2 5 5 U H6 H 1 7.678 0.02 . 1 . . . . . . . . 6005 2
12 . 2 2 6 6 U H1' H 1 5.534 0.02 . 1 . . . . . . . . 6005 2
13 . 2 2 6 6 U H6 H 1 7.715 0.02 . 1 . . . . . . . . 6005 2
14 . 2 2 7 7 A H1' H 1 5.962 0.02 . 1 . . . . . . . . 6005 2
15 . 2 2 7 7 A H2 H 1 8.129 0.02 . 1 . . . . . . . . 6005 2
16 . 2 2 7 7 A H8 H 1 8.556 0.02 . 1 . . . . . . . . 6005 2
17 . 2 2 8 8 U H1' H 1 5.666 0.02 . 1 . . . . . . . . 6005 2
18 . 2 2 8 8 U H5 H 1 6.186 0.02 . 1 . . . . . . . . 6005 2
19 . 2 2 8 8 U H6 H 1 8.040 0.02 . 1 . . . . . . . . 6005 2
20 . 2 2 9 9 U H1' H 1 6.096 0.02 . 1 . . . . . . . . 6005 2
21 . 2 2 9 9 U H2' H 1 4.398 0.02 . 1 . . . . . . . . 6005 2
22 . 2 2 9 9 U H5 H 1 5.751 0.02 . 1 . . . . . . . . 6005 2
23 . 2 2 9 9 U H6 H 1 7.727 0.02 . 1 . . . . . . . . 6005 2
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