data_17024
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the non-covalent complex of the ZNF216 A20 domain with ubiquitin
;
_BMRB_accession_number 17024
_BMRB_flat_file_name bmr17024.str
_Entry_type original
_Submission_date 2010-06-29
_Accession_date 2010-06-29
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'NMR derived solution structure of the A20 zinc finger of ZNF216 with ubiquitin derived from NOE, PRE and RDC measurements'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Garner Thomas P. .
2 Long Jed E. .
3 Searle Mark S. .
4 Layfield Robert . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 192
"13C chemical shifts" 178
"15N chemical shifts" 65
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-08-02 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
17023 'free ZNF216 A20'
stop_
_Original_release_date 2012-08-02
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Co-localisation of ubiquitin receptors ZNF216 and p62 in a ubiquitin-mediated ternary complex'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Garner Thomas P. .
2 Strachan Joanna . .
3 Long Jed E. .
4 Layfield Robert . .
5 Searle Mark S. .
stop_
_Journal_abbreviation 'Nat. Struct. Biol.'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
loop_
_Keyword
'NMR Structural analysis'
'ubiquitin binding domains'
ZNF216
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Znf_A20:ubiquitin complex'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Znf_A20 $ZNF216-A20
Zinc $ZN
Ubiquitin $ubiquitin
stop_
_System_molecular_weight 11950.78
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'Proteasomal shuttling'
stop_
_Database_query_date .
_Details 'Non covalent complex of the A20 zinc finger of ZNF216 with ubiquitin'
save_
########################
# Monomeric polymers #
########################
save_ZNF216-A20
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common ZNF216-A20
_Molecular_mass 3868.3
_Mol_thiol_state 'all other bound'
loop_
_Biological_function
'Linked to muscle Atrophy'
'Proteasomal shuttling protein'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 62
_Mol_residue_sequence
;
GSMAQETNQTPGPMLCSTGC
GFYGNPRTNGMCSVCYKEHL
QRQQNSGRMSPMGTASGSNS
PT
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 MET 4 ALA 5 GLN
6 GLU 7 THR 8 ASN 9 GLN 10 THR
11 PRO 12 GLY 13 PRO 14 MET 15 LEU
16 CYS 17 SER 18 THR 19 GLY 20 CYS
21 GLY 22 PHE 23 TYR 24 GLY 25 ASN
26 PRO 27 ARG 28 THR 29 ASN 30 GLY
31 MET 32 CYS 33 SER 34 VAL 35 CYS
36 TYR 37 LYS 38 GLU 39 HIS 40 LEU
41 GLN 42 ARG 43 GLN 44 GLN 45 ASN
46 SER 47 GLY 48 ARG 49 MET 50 SER
51 PRO 52 MET 53 GLY 54 THR 55 ALA
56 SER 57 GLY 58 SER 59 ASN 60 SER
61 PRO 62 THR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-15
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 17023 ZNF216-A20 100.00 62 100.00 100.00 8.69e-36
PDB 2KZY "Solution Nmr Structure Of The Znf216 A20 Zinc Finger" 100.00 62 100.00 100.00 8.69e-36
PDB 2L00 "Solution Structure Of The Non-Covalent Complex Of The Znf216 A20 Domain With Ubiquitin" 100.00 62 100.00 100.00 8.69e-36
DBJ BAC36321 "unnamed protein product [Mus musculus]" 96.77 213 100.00 100.00 1.49e-34
DBJ BAF83538 "unnamed protein product [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34
DBJ BAG73932 "zinc finger, AN1-type domain containing protein 5 [synthetic construct]" 96.77 213 100.00 100.00 1.42e-34
GB AAC42600 "zinc finger protein ZNF216 [Mus musculus]" 96.77 213 100.00 100.00 1.49e-34
GB AAC42601 "zinc finger protein 216 splice variant 1 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34
GB AAC42602 "zinc finger protein 216 splice variant 2 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34
GB AAC61801 "zinc finger protein 216 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34
GB AAH11018 "Zinc finger, AN1-type domain 5 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34
REF NP_001090975 "AN1-type zinc finger protein 5 [Sus scrofa]" 96.77 213 100.00 100.00 1.36e-34
REF NP_001094515 "AN1-type zinc finger protein 5 [Bos taurus]" 96.77 213 100.00 100.00 1.39e-34
REF NP_001095890 "AN1-type zinc finger protein 5 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34
REF NP_001095891 "AN1-type zinc finger protein 5 [Homo sapiens]" 96.77 213 100.00 100.00 1.42e-34
REF NP_001157077 "AN1-type zinc finger protein 5 [Ovis aries]" 96.77 213 100.00 100.00 1.39e-34
SP B5DF11 "RecName: Full=AN1-type zinc finger protein 5; AltName: Full=Zinc finger protein 216" 96.77 213 100.00 100.00 1.24e-34
SP O76080 "RecName: Full=AN1-type zinc finger protein 5; AltName: Full=Zinc finger A20 domain-containing protein 2; AltName: Full=Zinc fin" 96.77 213 100.00 100.00 1.42e-34
SP O88878 "RecName: Full=AN1-type zinc finger protein 5; AltName: Full=Zinc finger A20 domain-containing protein 2; AltName: Full=Zinc fin" 96.77 213 100.00 100.00 1.49e-34
TPG DAA26877 "TPA: zinc finger, AN1-type domain 5 [Bos taurus]" 96.77 213 100.00 100.00 1.39e-34
stop_
save_
save_ubiquitin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common ubiquitin
_Molecular_mass 8017.1
_Mol_thiol_state 'not present'
loop_
_Biological_function
'Is covalently attatched to other proteins at lysine residsues. Signal for degradation and key signalling molecule in multiple processes'
stop_
_Details .
_Residue_count 76
_Mol_residue_sequence
;
MQIFVKTLTGKTITLEVESS
DTIDNVKSKIQDKEGIPPDQ
QRLIFAGKQLEDGRTLSDYN
IQKESTLHLVLRLRGG
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLN 3 ILE 4 PHE 5 VAL
6 LYS 7 THR 8 LEU 9 THR 10 GLY
11 LYS 12 THR 13 ILE 14 THR 15 LEU
16 GLU 17 VAL 18 GLU 19 SER 20 SER
21 ASP 22 THR 23 ILE 24 ASP 25 ASN
26 VAL 27 LYS 28 SER 29 LYS 30 ILE
31 GLN 32 ASP 33 LYS 34 GLU 35 GLY
36 ILE 37 PRO 38 PRO 39 ASP 40 GLN
41 GLN 42 ARG 43 LEU 44 ILE 45 PHE
46 ALA 47 GLY 48 LYS 49 GLN 50 LEU
51 GLU 52 ASP 53 GLY 54 ARG 55 THR
56 LEU 57 SER 58 ASP 59 TYR 60 ASN
61 ILE 62 GLN 63 LYS 64 GLU 65 SER
66 THR 67 LEU 68 HIS 69 LEU 70 VAL
71 LEU 72 ARG 73 LEU 74 ARG 75 GLY
76 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-30
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 15592 ubiquitin 100.00 76 100.00 100.00 8.47e-46
BMRB 4769 yUb 100.00 76 98.68 100.00 1.96e-45
BMRB 4983 Ubiquitin 98.68 76 98.67 98.67 4.08e-44
PDB 1OTR "Solution Structure Of A Cue-Ubiquitin Complex" 100.00 76 100.00 100.00 8.47e-46
PDB 1Q0W "Solution Structure Of Vps27 Amino-Terminal Uim-Ubiquitin Complex" 100.00 76 100.00 100.00 8.47e-46
PDB 1VW8 "S. Cerevisiae 80s Ribosome Bound With Taura Syndrome Virus (tsv) Ires, 5 Degree Rotation (class Ii). This Entry Contains The La" 100.00 128 100.00 100.00 4.48e-46
PDB 1VW9 "S. Cerevisiae 80s Ribosome Bound With Taura Syndrome Virus (tsv) Ires, 5 Degree Rotation (class Ii). This Entry Contains The Sm" 100.00 152 100.00 100.00 9.08e-46
PDB 1VWU "S. Cerevisiae 80s Ribosome Bound With Taura Syndrome Virus (tsv) Ires, 2 Degree Rotation (class I). This Entry Contains The Lar" 100.00 128 100.00 100.00 4.48e-46
PDB 1VWV "S. Cerevisiae 80s Ribosome Bound With Taura Syndrome Virus (tsv) Ires, 2 Degree Rotation (class I). This Entry Contains The Sma" 100.00 152 100.00 100.00 9.08e-46
PDB 1VXV "Structures Of Yeast 80s Ribosome-trna Complexes In The Rotated And Non-rotated Conformations (class Ii - Rotated Ribosome With " 100.00 128 100.00 100.00 4.48e-46
PDB 1VXW "Structures Of Yeast 80s Ribosome-trna Complexes In The Rotated And Non-rotated Conformations (class Ii - Rotated Ribosome With " 100.00 152 100.00 100.00 9.08e-46
PDB 1VXY "Structures Of Yeast 80s Ribosome-trna Complexes In The Rotated And Non-rotated Conformations (class I - Non-rotated Ribosome Wi" 100.00 128 100.00 100.00 4.48e-46
PDB 1VXZ "Structures Of Yeast 80s Ribosome-trna Complexes In The Rotated And Non-rotated Conformations (class I - Non-rotated Ribosome Wi" 100.00 152 100.00 100.00 9.08e-46
PDB 1WR1 "The Complex Sturcture Of Dsk2p Uba With Ubiquitin" 100.00 76 100.00 100.00 8.47e-46
PDB 2G3Q "Solution Structure Of Ede1 Uba-Ubiquitin Complex" 100.00 76 100.00 100.00 8.47e-46
PDB 2JT4 "Solution Structure Of The Sla1 Sh3-3-Ubiquitin Complex" 100.00 76 100.00 100.00 8.47e-46
PDB 2JWZ "Mutations In The Hydrophobic Core Of Ubiquitin Differentially Affect Its Recognition By Receptor Proteins" 100.00 76 98.68 98.68 8.32e-45
PDB 2L00 "Solution Structure Of The Non-Covalent Complex Of The Znf216 A20 Domain With Ubiquitin" 100.00 76 100.00 100.00 8.47e-46
PDB 3CMM "Crystal Structure Of The Uba1-Ubiquitin Complex" 100.00 76 100.00 100.00 8.47e-46
PDB 3J60 "Localization Of The Small Subunit Ribosomal Proteins Into A 5.5 A Cryo-em Map Of Triticum Aestivum Translating 80s Ribosome" 100.00 155 97.37 100.00 6.54e-45
PDB 3J80 "Cryoem Structure Of 40s-eif1-eif1a Preinitiation Complex" 100.00 150 100.00 100.00 2.79e-45
PDB 3J81 "Cryoem Structure Of A Partial Yeast 48s Preinitiation Complex" 100.00 150 100.00 100.00 2.79e-45
PDB 3L0W "Structure Of Split Monoubiquitinated Pcna With Ubiquitin In Position Two" 100.00 169 100.00 100.00 1.30e-44
PDB 3L10 "Structure Of Split Monoubiquitinated Pcna With Ubiquitin In Position One" 100.00 169 100.00 100.00 1.30e-44
PDB 3OLM "Structure And Function Of A Ubiquitin Binding Site Within The Catalytic Domain Of A Hect Ubiquitin Ligase" 100.00 79 100.00 100.00 5.40e-46
PDB 3U5C "The Structure Of The Eukaryotic Ribosome At 3.0 A Resolution. This Entry Contains Proteins Of The 40s Subunit, Ribosome A" 100.00 152 100.00 100.00 1.67e-45
PDB 3U5E "The Structure Of The Eukaryotic Ribosome At 3.0 A Resolution. This Entry Contains Proteins Of The 60s Subunit, Ribosome A" 100.00 128 100.00 100.00 4.48e-46
PDB 3U5G "The Structure Of The Eukaryotic Ribosome At 3.0 A Resolution. This Entry Contains Proteins Of The 40s Subunit, Ribosome B" 100.00 152 100.00 100.00 1.80e-45
PDB 3U5I "The Structure Of The Eukaryotic Ribosome At 3.0 A Resolution. This Entry Contains Proteins Of The 60s Subunit, Ribosome B" 100.00 128 100.00 100.00 4.48e-46
PDB 4B6A "Cryo-Em Structure Of The 60s Ribosomal Subunit In Complex With Arx1 And Rei1" 100.00 128 100.00 100.00 4.48e-46
PDB 4BYL "Cryo-em Reconstruction Of The 80s-eif5b-met-itrnamet Eukaryotic Translation Initiation Complex" 100.00 152 100.00 100.00 1.67e-45
PDB 4BYN "Cryo-em Reconstruction Of The 80s-eif5b-met-itrnamet Eukaryotic Translation Initiation Complex" 100.00 128 100.00 100.00 4.48e-46
PDB 4BYT "Cryo-em Reconstruction Of The 80s-eif5b-met-itrnamet Eukaryotic Translation Initiation Complex" 100.00 152 100.00 100.00 1.67e-45
PDB 4BYU "Cryo-em Reconstruction Of The 80s-eif5b-met-itrnamet Eukaryotic Translation Initiation Complex" 100.00 128 100.00 100.00 4.48e-46
PDB 4CUW "Kluyveromyces Lactis 80s Ribosome In Complex With Crpv-ires" 100.00 128 100.00 100.00 4.48e-46
PDB 4HCN "Crystal Structure Of Burkholderia Pseudomallei Effector Protein Chbp In Complex With Ubiquitin" 100.00 98 100.00 100.00 8.40e-46
PDB 4II3 "Crystal Structure Of S. Pombe Ubiquitin Activating Enzyme 1 (uba1) In Complex With Ubiquitin And Atp/mg" 100.00 96 100.00 100.00 5.66e-46
PDB 4NNJ "Crystal Structure Of Uba1 In Complex With Ubiquitin-amp And Thioesterified Ubiquitin" 100.00 79 100.00 100.00 4.89e-46
PDB 4Q5E "Shigella Effector Kinase Ospg Bound To E2-ub Ubch7-ub Conjugate" 98.68 76 98.67 100.00 1.37e-44
PDB 4Q5H "Shigella Effector Kinase Ospg Bound To Amppnp And E2-ub Ubch7-ub Conjugate" 98.68 76 98.67 100.00 1.37e-44
DBJ BAA02154 "ubiquitin/ribosomal polyprotein [Oryza sativa Japonica Group]" 100.00 129 97.37 100.00 3.22e-45
DBJ BAA03764 "ubiquitin [Glycine max]" 100.00 305 97.37 100.00 1.79e-42
DBJ BAA05085 "Ubiquitin [Glycine max]" 100.00 305 97.37 100.00 1.79e-42
DBJ BAA05670 "ubiquitin [Glycine max]" 100.00 305 97.37 100.00 1.79e-42
DBJ BAA76889 "ubiquitin [Trichophyton mentagrophytes]" 100.00 153 98.68 100.00 2.44e-44
EMBL CAA07773 "polyubiquitin [Fusarium sambucinum]" 100.00 305 100.00 100.00 4.37e-43
EMBL CAA10056 "polyubiquitin [Vicia faba]" 100.00 229 97.37 100.00 2.91e-43
EMBL CAA11267 "polyubiquitin [Nicotiana tabacum]" 100.00 305 100.00 100.00 4.37e-43
EMBL CAA11268 "ubiquitin extension protein [Nicotiana tabacum]" 100.00 156 97.37 100.00 6.73e-45
EMBL CAA21278 "ubiquitin [Schizosaccharomyces pombe]" 100.00 382 100.00 100.00 2.23e-42
GB AAA03351 "ubiquitin/ribosomal protein S27a fusion protein [Neurospora crassa]" 100.00 154 98.68 98.68 9.80e-45
GB AAA19247 "ubiquitin/ribosomal fusion protein [Solanum tuberosum]" 100.00 156 97.37 100.00 9.42e-45
GB AAA32904 "ubiquitin extension protein (UBQ1) [Arabidopsis thaliana]" 100.00 128 97.37 100.00 2.96e-45
GB AAA32905 "ubiquitin extension protein (UBQ2) [Arabidopsis thaliana]" 100.00 128 97.37 100.00 2.96e-45
GB AAA32906 "ubiquitin extension protein (UBQ5) [Arabidopsis thaliana]" 100.00 157 97.37 100.00 7.98e-45
PIR G85036 "polyubiquitin [imported] - Arabidopsis thaliana" 100.00 305 97.37 100.00 1.79e-42
PIR JS0657 "ubiquitin / ribosomal protein S27a - maize" 100.00 155 97.37 100.00 6.26e-45
PIR S28426 "polyubiquitin 4 - wild oat" 100.00 305 97.37 100.00 1.77e-42
PIR S42643 "ubiquitin / ribosomal protein S27a - potato (fragment)" 100.00 126 97.37 100.00 1.57e-45
PIR S49332 "polyubiquitin 4 - common sunflower" 100.00 305 97.37 100.00 1.79e-42
PRF 1101405A "ubiquitin precursor" 50.00 191 100.00 100.00 3.40e-16
PRF 1207189A ubiquitin 100.00 76 97.37 100.00 3.68e-45
PRF 1515347A poly-ubiquitin 100.00 382 97.37 100.00 8.03e-42
PRF 1603402A poly-ubiquitin 100.00 381 97.37 100.00 8.23e-42
PRF 1604470A poly-ubiquitin 55.26 272 97.62 100.00 2.03e-19
REF NP_001031585 "ubiquitin 11 [Arabidopsis thaliana]" 100.00 229 97.37 100.00 2.91e-43
REF NP_001031824 "polyubiquitin 3 [Arabidopsis thaliana]" 100.00 306 97.37 100.00 1.88e-42
REF NP_001042915 "Os01g0328400 [Oryza sativa Japonica Group]" 100.00 155 97.37 100.00 6.26e-45
REF NP_001045980 "Os02g0161900 [Oryza sativa Japonica Group]" 100.00 457 97.37 100.00 2.27e-41
REF NP_001049479 "Os03g0234200 [Oryza sativa Japonica Group]" 100.00 129 97.37 100.00 3.22e-45
SP B9DHA6 "RecName: Full=Ubiquitin-60S ribosomal protein L40-1; Contains: RecName: Full=Ubiquitin; Contains: RecName: Full=60S ribosomal p" 100.00 128 97.37 100.00 2.96e-45
SP P05759 "RecName: Full=Ubiquitin-40S ribosomal protein S31; Contains: RecName: Full=Ubiquitin; Contains: RecName: Full=40S ribosomal pro" 100.00 152 100.00 100.00 9.08e-46
SP P0C016 "RecName: Full=Ubiquitin-40S ribosomal protein S27a; Contains: RecName: Full=Ubiquitin; Contains: RecName: Full=40S ribosomal pr" 100.00 150 100.00 100.00 1.62e-45
SP P0C224 "RecName: Full=Ubiquitin-60S ribosomal protein L40; Contains: RecName: Full=Ubiquitin; Contains: RecName: Full=60S ribosomal pro" 100.00 128 98.68 98.68 3.49e-45
SP P0C8R3 "RecName: Full=Ubiquitin-40S ribosomal protein S27b; Contains: RecName: Full=Ubiquitin; Contains: RecName: Full=40S ribosomal pr" 100.00 150 100.00 100.00 1.46e-45
TPD FAA00316 "TPA: polyubiquitin [Eremothecium gossypii]" 100.00 380 100.00 100.00 1.98e-42
TPD FAA00317 "TPA: polyubiquitin [Aspergillus nidulans FGSC A4]" 100.00 304 98.68 100.00 1.14e-42
TPD FAA00318 "TPA: polyubiquitin [Saccharomyces paradoxus NRRL Y-17217]" 100.00 380 100.00 100.00 1.98e-42
TPD FAA00319 "TPA: polyubiquitin [Cryptococcus neoformans var. neoformans B-3501A]" 100.00 456 98.68 100.00 1.16e-41
TPE CBF76581 "TPA: Putative uncharacterized proteinUBI1 ; [Source:UniProtKB/TrEMBL;Acc:Q9UV58] [Aspergillus nidulans FGSC A4]" 100.00 154 98.68 100.00 7.23e-45
TPE CBF85986 "TPA: Polyubiquitin Fragment [Source:UniProtKB/TrEMBL;Acc:A2RVC1] [Aspergillus nidulans FGSC A4]" 100.00 305 98.68 100.00 1.19e-42
TPG DAA08405 "TPA: ubiquitin-ribosomal 60S subunit protein L40A fusion protein [Saccharomyces cerevisiae S288c]" 100.00 128 100.00 100.00 4.48e-46
TPG DAA09244 "TPA: ubiquitin-ribosomal 60S subunit protein L40B fusion protein [Saccharomyces cerevisiae S288c]" 100.00 128 100.00 100.00 4.48e-46
TPG DAA09283 "TPA: ubiquitin [Saccharomyces cerevisiae S288c]" 100.00 381 100.00 100.00 2.02e-42
TPG DAA09489 "TPA: ubiquitin-ribosomal 40S subunit protein S31 fusion protein [Saccharomyces cerevisiae S288c]" 100.00 152 100.00 100.00 9.08e-46
TPG DAA39608 "TPA: Ubiquitin fusion protein [Zea mays]" 100.00 129 97.37 100.00 2.18e-45
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "ZN (ZINC ION)"
_BMRB_code .
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic no
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jun 9 16:52:42 2009
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state 'not present'
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
_Details
$ZNF216-A20 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus Zfand5
;
Synonyms:Zfp216_predicted
ORF Names:rCG_48158
Evidence for protein confirmed at transcript level
;
$ubiquitin 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae UBI1 Synonyms:RPL40A
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
_Details
$ZNF216-A20 'recombinant technology' . Escherichia coli 'c41 (DE3)' PGEX-4T1 'Expresed as an N-terminal GST fusion seperated by a thrombin cleavage site'
$ubiquitin 'recombinant technology' . Escherichia coli 'c41 (DE3)' pkk223-3 'Expressed as the native protein without affinity tag'
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details
;
50uM ZnCl2 used
0.1 mM DSS used for referencing
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ZNF216-A20 4 mM 'natural abundance'
$ZN 50 uM 'natural abundance'
DSS 0.1 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
$ubiquitin 1 mM '[U-100% 15N]'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details 'The spin label MTSL was covalently attached to a K48C mutant of ubiquitin to measure inter molecular PRE'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ZNF216-A20 1.0 mM '[U-100% 15N]'
$ZN 50 uM 'natural abundance'
MTSL 4 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
$ubiquitin 4 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details
;
50 uM ZnCl2 added
0.1 mM DSS used
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ZNF216-A20 0.8 mM '[U-100% 13C; U-100% 15N]'
$ZN 50 uM 'natural abundance'
DSS 0.1 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
$ubiquitin 2 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details 'Sample 2 soaked in 5% PAG gel'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ZNF216-A20 1.0 mM '[U-100% 15N]'
$ZN 50 uM 'natural abundance'
DSS 0.1 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'Polyacrylamide gel' 5 % 'natural abundance'
$ubiquitin 4 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_5
_Saveframe_category sample
_Sample_type solution
_Details 'Sample 2 soaked in 5% PAG gel'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ZNF216-A20 4 mM 'natural abundance'
$ZN 50 uM 'natural abundance'
DSS 0.1 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'Polyacrylamide gel' 5 % 'natural abundance'
$ubiquitin 1 mM '[U-100% 15N]'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_6
_Saveframe_category sample
_Sample_type solution
_Details
;
50 uM ZnCl2 added
0.1 mM DSS used
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ZNF216-A20 2 mM 'natural abundance'
$ZN 50 uM 'natural abundance'
DSS 0.1 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
$ubiquitin 1 mM '[U-100% 13C; U-100% 15N]'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_2a
_Saveframe_category sample
_Sample_type solution
_Details
;
50uM ZnCl2 used
0.1 mM DSS used for referencing
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ZNF216-A20 1 mM '[U-100% 15N]'
$ZN 50 uM 'natural abundance'
DSS 0.1 mM 'natural abundance'
TRIS 5 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
$ubiquitin 4 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_CcpNMR
_Saveframe_category software
_Name CcpNMR
_Version 1.1.15
loop_
_Vendor
_Address
_Electronic_address
CCPN . .
stop_
loop_
_Task
'chemical shift assignment'
'chemical shift calculation'
'data analysis'
'peak picking'
stop_
_Details .
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version 2.14
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
save_HADDOCK
_Saveframe_category software
_Name HADDOCK
_Version 2.0
loop_
_Vendor
_Address
_Electronic_address
'Cyril Dominguez, Rolf Boelens and Alexandre M.J.J. Bonvin'
;
Alexandre Bonvin, Utrecht University
Bijvoet Center for Biomolecular Research
Padualaan 8, 3584 CH Utrecht, the Netherlands
;
http://www.nmr.chem.uu.nl/haddock/
stop_
loop_
_Task
'structure solution'
stop_
_Details 'High Ambiguity Driven biomolecular DOCKing'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details 'TXI Probe, triple axis gradients'
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_2a
save_
save_2D_1H-15N_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_2
save_
save_3D_1H-15N_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_2a
save_
save_3D_CBCA(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_3
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_3
save_
save_2D_1H-15N_HSQC_IPAP_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC IPAP'
_Sample_label $sample_4
save_
save_2D_1H-15N_HSQC_IPAP_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC IPAP'
_Sample_label $sample_5
save_
save_15N,_13C_Half_filtered_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N, 13C Half filtered NOESY'
_Sample_label $sample_3
save_
save_15N,_13C_Half_filtered_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N, 13C Half filtered NOESY'
_Sample_label $sample_6
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.1 0.01 M
pH 7 0.1 pH
pressure 1 . atm
temperature 298 0.05 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details 'Chemical Shifts for the ZNF216 A20 domain in complex with ubiquitin'
loop_
_Software_label
$CcpNMR
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D 1H-15N NOESY'
'3D CBCA(CO)NH'
'3D HNCO'
stop_
loop_
_Sample_label
$sample_2a
$sample_3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Znf_A20
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 2 2 SER C C 174.606 0.150 1
2 2 2 SER CA C 58.381 0.150 1
3 2 2 SER CB C 64.148 0.150 1
4 3 3 MET H H 8.571 0.002 1
5 3 3 MET C C 176.070 0.150 1
6 3 3 MET CA C 55.960 0.150 1
7 3 3 MET CB C 32.680 0.150 1
8 3 3 MET N N 122.387 0.081 1
9 4 4 ALA H H 8.357 0.006 1
10 4 4 ALA C C 177.616 0.150 1
11 4 4 ALA CA C 52.778 0.150 1
12 4 4 ALA CB C 18.914 0.150 1
13 4 4 ALA N N 125.339 0.031 1
14 5 5 GLN H H 8.326 0.007 1
15 5 5 GLN HE21 H 6.863 0.001 1
16 5 5 GLN HE22 H 7.545 0.001 1
17 5 5 GLN C C 176.073 0.150 1
18 5 5 GLN CA C 56.297 0.150 1
19 5 5 GLN CB C 29.518 0.150 1
20 5 5 GLN CD C 180.561 0.005 1
21 5 5 GLN N N 119.416 0.018 1
22 5 5 GLN NE2 N 112.177 0.228 1
23 6 6 GLU H H 8.486 0.005 1
24 6 6 GLU C C 176.743 0.150 1
25 6 6 GLU CA C 56.813 0.150 1
26 6 6 GLU CB C 30.076 0.150 1
27 6 6 GLU N N 122.289 0.028 1
28 7 7 THR H H 8.222 0.007 1
29 7 7 THR C C 174.282 0.150 1
30 7 7 THR CA C 62.070 0.150 1
31 7 7 THR CB C 69.975 0.150 1
32 7 7 THR N N 114.823 0.026 1
33 8 8 ASN H H 8.489 0.006 1
34 8 8 ASN HD21 H 6.948 0.001 1
35 8 8 ASN HD22 H 7.619 0.150 1
36 8 8 ASN C C 175.019 0.150 1
37 8 8 ASN CA C 53.729 0.150 1
38 8 8 ASN CB C 38.893 0.150 1
39 8 8 ASN CG C 177.015 0.024 1
40 8 8 ASN N N 121.001 0.012 1
41 8 8 ASN ND2 N 112.532 0.242 1
42 9 9 GLN H H 8.374 0.007 1
43 9 9 GLN HA H 4.165 0.020 1
44 9 9 GLN HE21 H 6.849 0.001 1
45 9 9 GLN HE22 H 7.523 0.001 1
46 9 9 GLN C C 175.901 0.150 1
47 9 9 GLN CA C 56.485 0.150 1
48 9 9 GLN CB C 29.796 0.150 1
49 9 9 GLN CD C 180.526 0.150 1
50 9 9 GLN N N 120.750 0.005 1
51 9 9 GLN NE2 N 112.364 0.159 1
52 10 10 THR H H 8.303 0.006 1
53 10 10 THR HA H 4.385 0.150 1
54 10 10 THR N N 118.259 0.030 1
55 11 11 PRO C C 177.090 0.150 1
56 11 11 PRO CA C 63.586 0.150 1
57 11 11 PRO CB C 31.968 0.150 1
58 12 12 GLY H H 8.250 0.006 1
59 12 12 GLY N N 109.445 0.006 1
60 13 13 PRO HA H 4.460 0.150 1
61 13 13 PRO C C 176.366 0.150 1
62 13 13 PRO CA C 63.134 0.150 1
63 13 13 PRO CB C 32.018 0.150 1
64 14 14 MET H H 8.719 0.003 1
65 14 14 MET HA H 4.652 0.010 1
66 14 14 MET HB2 H 1.976 0.004 2
67 14 14 MET HB3 H 2.038 0.004 2
68 14 14 MET HG2 H 2.530 0.002 1
69 14 14 MET C C 175.802 0.150 1
70 14 14 MET CA C 54.541 0.145 1
71 14 14 MET CB C 34.819 0.150 1
72 14 14 MET N N 120.541 0.020 1
73 15 15 LEU H H 8.506 0.004 1
74 15 15 LEU HA H 4.116 0.005 1
75 15 15 LEU HB2 H 1.472 0.011 2
76 15 15 LEU HB3 H 1.552 0.012 2
77 15 15 LEU HD1 H 0.082 0.008 2
78 15 15 LEU HD2 H 0.719 0.006 2
79 15 15 LEU C C 176.454 0.150 1
80 15 15 LEU CA C 55.028 0.006 1
81 15 15 LEU CB C 41.467 0.049 1
82 15 15 LEU CD1 C 21.723 0.150 2
83 15 15 LEU CD2 C 25.234 0.150 2
84 15 15 LEU N N 124.220 0.025 1
85 16 16 CYS H H 9.242 0.004 1
86 16 16 CYS HA H 4.426 0.009 1
87 16 16 CYS HB2 H 2.466 0.023 2
88 16 16 CYS HB3 H 3.349 0.020 2
89 16 16 CYS C C 178.717 0.150 1
90 16 16 CYS CA C 61.789 0.013 1
91 16 16 CYS CB C 30.268 0.018 1
92 16 16 CYS N N 124.652 0.036 1
93 17 17 SER H H 8.109 0.005 1
94 17 17 SER HA H 4.224 0.002 1
95 17 17 SER HB2 H 3.900 0.035 2
96 17 17 SER HB3 H 4.124 0.002 2
97 17 17 SER C C 175.634 0.150 1
98 17 17 SER CA C 60.733 0.014 1
99 17 17 SER CB C 63.386 0.011 1
100 17 17 SER N N 126.564 0.093 1
101 18 18 THR H H 8.651 0.004 1
102 18 18 THR HA H 4.435 0.009 1
103 18 18 THR HB H 4.599 0.003 1
104 18 18 THR HG2 H 1.452 0.010 1
105 18 18 THR C C 176.764 0.150 1
106 18 18 THR CA C 63.254 0.150 1
107 18 18 THR CB C 69.428 0.150 1
108 18 18 THR CG2 C 22.156 0.150 1
109 18 18 THR N N 115.452 0.041 1
110 19 19 GLY H H 8.000 0.005 1
111 19 19 GLY HA2 H 3.864 0.038 2
112 19 19 GLY HA3 H 4.241 0.002 2
113 19 19 GLY C C 175.619 0.150 1
114 19 19 GLY CA C 45.855 0.150 1
115 19 19 GLY N N 107.412 0.043 1
116 20 20 CYS H H 7.296 0.002 1
117 20 20 CYS HA H 4.345 0.004 1
118 20 20 CYS HB2 H 2.718 0.003 2
119 20 20 CYS HB3 H 3.307 0.003 2
120 20 20 CYS C C 176.110 0.150 1
121 20 20 CYS CA C 60.045 0.077 1
122 20 20 CYS CB C 30.065 0.150 1
123 20 20 CYS N N 119.274 0.060 1
124 21 21 GLY H H 8.945 0.004 1
125 21 21 GLY HA2 H 3.388 0.005 2
126 21 21 GLY HA3 H 4.223 0.002 2
127 21 21 GLY C C 174.121 0.150 1
128 21 21 GLY CA C 45.357 0.150 1
129 21 21 GLY N N 111.795 0.023 1
130 22 22 PHE H H 8.819 0.004 1
131 22 22 PHE HA H 4.457 0.001 1
132 22 22 PHE HB2 H 3.098 0.009 2
133 22 22 PHE HB3 H 3.278 0.008 2
134 22 22 PHE HD1 H 7.290 0.006 3
135 22 22 PHE HD2 H 7.290 0.006 3
136 22 22 PHE C C 174.263 0.150 1
137 22 22 PHE CA C 58.535 0.150 1
138 22 22 PHE CB C 38.458 0.150 1
139 22 22 PHE N N 122.190 0.041 1
140 23 23 TYR H H 8.855 0.004 1
141 23 23 TYR HA H 4.409 0.004 1
142 23 23 TYR HB2 H 3.036 0.002 2
143 23 23 TYR HB3 H 3.174 0.005 2
144 23 23 TYR HD1 H 7.090 0.003 3
145 23 23 TYR HD2 H 7.090 0.003 3
146 23 23 TYR HE1 H 6.781 0.020 3
147 23 23 TYR HE2 H 6.781 0.020 3
148 23 23 TYR C C 176.659 0.150 1
149 23 23 TYR CA C 60.887 0.037 1
150 23 23 TYR CB C 38.261 0.150 1
151 23 23 TYR N N 118.344 0.070 1
152 24 24 GLY H H 8.751 0.005 1
153 24 24 GLY HA2 H 2.964 0.004 2
154 24 24 GLY HA3 H 3.838 0.016 2
155 24 24 GLY C C 171.553 0.150 1
156 24 24 GLY CA C 43.111 0.022 1
157 24 24 GLY N N 107.548 0.078 1
158 25 25 ASN H H 6.624 0.005 1
159 25 25 ASN HA H 5.125 0.006 1
160 25 25 ASN HB2 H 2.474 0.005 2
161 25 25 ASN HB3 H 3.286 0.012 2
162 25 25 ASN HD21 H 6.995 0.004 1
163 25 25 ASN HD22 H 7.559 0.002 1
164 25 25 ASN CA C 50.284 0.150 1
165 25 25 ASN CG C 177.137 0.008 1
166 25 25 ASN N N 116.203 0.045 1
167 25 25 ASN ND2 N 113.094 0.144 1
168 26 26 PRO HA H 4.270 0.005 1
169 26 26 PRO HB2 H 2.011 0.150 1
170 26 26 PRO HG2 H 2.019 0.150 1
171 26 26 PRO C C 178.105 0.150 1
172 26 26 PRO CA C 65.245 0.150 1
173 26 26 PRO CB C 31.938 0.150 1
174 27 27 ARG H H 8.654 0.003 1
175 27 27 ARG HA H 4.254 0.013 1
176 27 27 ARG HB2 H 1.685 0.003 2
177 27 27 ARG HB3 H 1.871 0.001 2
178 27 27 ARG C C 177.057 0.150 1
179 27 27 ARG CA C 57.631 0.150 1
180 27 27 ARG CB C 30.057 0.150 1
181 27 27 ARG N N 115.589 0.059 1
182 28 28 THR H H 7.548 0.005 1
183 28 28 THR HA H 3.508 0.002 1
184 28 28 THR HB H 3.304 0.150 1
185 28 28 THR HG2 H 0.451 0.013 1
186 28 28 THR C C 175.186 0.150 1
187 28 28 THR CA C 58.324 0.017 1
188 28 28 THR CB C 66.361 0.100 1
189 28 28 THR CG2 C 19.964 0.150 1
190 28 28 THR N N 110.786 0.044 1
191 29 29 ASN H H 8.042 0.005 1
192 29 29 ASN HA H 4.411 0.004 1
193 29 29 ASN HB2 H 2.562 0.002 2
194 29 29 ASN HB3 H 3.201 0.001 2
195 29 29 ASN HD21 H 6.641 0.006 1
196 29 29 ASN HD22 H 6.969 0.001 1
197 29 29 ASN C C 174.495 0.150 1
198 29 29 ASN CA C 54.383 0.150 1
199 29 29 ASN CB C 38.060 0.150 1
200 29 29 ASN CG C 177.776 0.015 1
201 29 29 ASN N N 117.190 0.045 1
202 29 29 ASN ND2 N 109.460 0.166 1
203 30 30 GLY H H 7.959 0.006 1
204 30 30 GLY HA2 H 3.411 0.010 2
205 30 30 GLY HA3 H 4.042 0.013 2
206 30 30 GLY C C 173.868 0.150 1
207 30 30 GLY CA C 45.827 0.132 1
208 30 30 GLY N N 104.551 0.014 1
209 31 31 MET H H 7.892 0.004 1
210 31 31 MET HA H 5.826 0.003 1
211 31 31 MET HB2 H 2.263 0.013 2
212 31 31 MET HB3 H 2.372 0.010 2
213 31 31 MET HE H 1.800 0.011 1
214 31 31 MET HG2 H 2.570 0.005 1
215 31 31 MET C C 177.089 0.150 1
216 31 31 MET CA C 54.371 0.129 1
217 31 31 MET CB C 36.700 0.150 1
218 31 31 MET N N 119.496 0.074 1
219 32 32 CYS H H 10.052 0.007 1
220 32 32 CYS HA H 5.021 0.005 1
221 32 32 CYS HB2 H 2.567 0.007 2
222 32 32 CYS HB3 H 3.181 0.006 2
223 32 32 CYS C C 175.667 0.150 1
224 32 32 CYS CA C 58.341 0.041 1
225 32 32 CYS CB C 30.571 0.184 1
226 32 32 CYS N N 123.391 0.052 1
227 33 33 SER H H 10.180 0.004 1
228 33 33 SER HA H 4.001 0.002 1
229 33 33 SER HB2 H 3.811 0.011 1
230 33 33 SER C C 177.157 0.150 1
231 33 33 SER CA C 61.992 0.150 1
232 33 33 SER CB C 62.346 0.150 1
233 33 33 SER N N 116.920 0.124 1
234 34 34 VAL H H 7.314 0.003 1
235 34 34 VAL HA H 3.809 0.002 1
236 34 34 VAL HB H 1.957 0.002 1
237 34 34 VAL HG1 H 0.893 0.005 2
238 34 34 VAL HG2 H 0.945 0.026 2
239 34 34 VAL C C 178.571 0.150 1
240 34 34 VAL CA C 66.167 0.150 1
241 34 34 VAL CB C 33.248 0.150 1
242 34 34 VAL CG1 C 20.919 0.150 2
243 34 34 VAL CG2 C 22.954 0.150 2
244 34 34 VAL N N 126.920 0.040 1
245 35 35 CYS H H 8.859 0.006 1
246 35 35 CYS HA H 4.027 0.001 1
247 35 35 CYS HB2 H 2.991 0.039 2
248 35 35 CYS HB3 H 3.036 0.009 2
249 35 35 CYS C C 178.868 0.150 1
250 35 35 CYS CA C 64.716 0.150 1
251 35 35 CYS CB C 28.994 0.150 1
252 35 35 CYS N N 125.297 0.053 1
253 36 36 TYR H H 9.048 0.005 1
254 36 36 TYR HA H 4.571 0.008 1
255 36 36 TYR HB2 H 2.977 0.009 2
256 36 36 TYR HB3 H 3.300 0.003 2
257 36 36 TYR HD1 H 7.104 0.010 3
258 36 36 TYR HD2 H 7.104 0.010 3
259 36 36 TYR HE1 H 6.785 0.020 3
260 36 36 TYR HE2 H 6.785 0.020 3
261 36 36 TYR C C 176.818 0.150 1
262 36 36 TYR CA C 61.550 0.150 1
263 36 36 TYR CB C 38.422 0.150 1
264 36 36 TYR N N 120.613 0.092 1
265 37 37 LYS H H 7.502 0.003 1
266 37 37 LYS HA H 3.792 0.008 1
267 37 37 LYS HB2 H 2.034 0.010 1
268 37 37 LYS HD2 H 1.753 0.002 1
269 37 37 LYS HG2 H 1.473 0.007 1
270 37 37 LYS C C 179.499 0.150 1
271 37 37 LYS CA C 60.218 0.150 1
272 37 37 LYS CB C 31.924 0.150 1
273 37 37 LYS N N 118.649 0.015 1
274 38 38 GLU H H 7.894 0.004 1
275 38 38 GLU HA H 4.029 0.001 1
276 38 38 GLU HB2 H 2.117 0.008 2
277 38 38 GLU HB3 H 2.192 0.020 2
278 38 38 GLU HG2 H 2.446 0.011 1
279 38 38 GLU C C 178.613 0.150 1
280 38 38 GLU CA C 59.724 0.150 1
281 38 38 GLU CB C 29.246 0.150 1
282 38 38 GLU N N 119.218 0.113 1
283 39 39 HIS H H 8.303 0.006 1
284 39 39 HIS HA H 4.240 0.005 1
285 39 39 HIS HB2 H 3.068 0.001 2
286 39 39 HIS HB3 H 3.476 0.002 2
287 39 39 HIS HD2 H 7.879 0.020 1
288 39 39 HIS HE1 H 6.715 0.001 1
289 39 39 HIS C C 177.788 0.150 1
290 39 39 HIS CA C 59.907 0.150 1
291 39 39 HIS CB C 30.227 0.150 1
292 39 39 HIS N N 121.382 0.078 1
293 40 40 LEU H H 8.224 0.004 1
294 40 40 LEU HA H 3.707 0.002 1
295 40 40 LEU HB2 H 1.279 0.001 2
296 40 40 LEU HB3 H 1.601 0.001 2
297 40 40 LEU HD1 H 0.608 0.010 2
298 40 40 LEU HD2 H 0.650 0.008 2
299 40 40 LEU HG H 1.200 0.004 1
300 40 40 LEU C C 180.070 0.150 1
301 40 40 LEU CA C 57.903 0.150 1
302 40 40 LEU CB C 41.558 0.150 1
303 40 40 LEU CD1 C 25.201 0.150 2
304 40 40 LEU CD2 C 22.291 0.150 2
305 40 40 LEU N N 119.312 0.013 1
306 41 41 GLN H H 7.786 0.004 1
307 41 41 GLN HA H 4.020 0.003 1
308 41 41 GLN HB2 H 2.162 0.006 1
309 41 41 GLN HE21 H 6.855 0.001 1
310 41 41 GLN HE22 H 7.401 0.001 1
311 41 41 GLN HG2 H 2.389 0.150 2
312 41 41 GLN HG3 H 2.477 0.150 2
313 41 41 GLN C C 178.132 0.150 1
314 41 41 GLN CA C 58.437 0.150 1
315 41 41 GLN CB C 28.287 0.150 1
316 41 41 GLN CD C 180.273 0.004 1
317 41 41 GLN N N 118.278 0.050 1
318 41 41 GLN NE2 N 111.537 0.211 1
319 42 42 ARG H H 7.871 0.007 1
320 42 42 ARG HA H 4.113 0.017 1
321 42 42 ARG HG2 H 1.611 0.003 1
322 42 42 ARG C C 178.364 0.150 1
323 42 42 ARG CA C 58.384 0.150 1
324 42 42 ARG CB C 30.029 0.150 1
325 42 42 ARG N N 118.999 0.072 1
326 43 43 GLN H H 7.833 0.003 1
327 43 43 GLN HA H 4.076 0.010 1
328 43 43 GLN HB2 H 1.925 0.007 2
329 43 43 GLN HB3 H 2.048 0.150 2
330 43 43 GLN HE21 H 6.774 0.003 1
331 43 43 GLN HE22 H 7.131 0.003 1
332 43 43 GLN HG2 H 2.171 0.006 1
333 43 43 GLN C C 177.410 0.150 1
334 43 43 GLN CA C 57.148 0.150 1
335 43 43 GLN CB C 28.613 0.060 1
336 43 43 GLN CD C 180.059 0.008 1
337 43 43 GLN CG C 33.556 0.017 1
338 43 43 GLN N N 118.101 0.030 1
339 43 43 GLN NE2 N 111.616 0.205 1
340 44 44 GLN H H 7.963 0.003 1
341 44 44 GLN HA H 4.196 0.150 1
342 44 44 GLN HB2 H 2.081 0.150 1
343 44 44 GLN HE21 H 6.814 0.001 1
344 44 44 GLN HE22 H 7.433 0.020 1
345 44 44 GLN HG2 H 2.408 0.020 1
346 44 44 GLN C C 176.660 0.150 1
347 44 44 GLN CA C 56.978 0.150 1
348 44 44 GLN CB C 28.716 0.054 1
349 44 44 GLN CD C 180.283 0.150 1
350 44 44 GLN CG C 33.698 0.150 1
351 44 44 GLN N N 118.958 0.017 1
352 44 44 GLN NE2 N 111.434 0.157 1
353 45 45 ASN H H 8.174 0.003 1
354 45 45 ASN HD21 H 6.911 0.002 1
355 45 45 ASN HD22 H 7.601 0.002 1
356 45 45 ASN C C 175.681 0.150 1
357 45 45 ASN CA C 53.978 0.055 1
358 45 45 ASN CB C 38.965 0.064 1
359 45 45 ASN CG C 177.143 0.015 1
360 45 45 ASN N N 118.292 0.044 1
361 45 45 ASN ND2 N 112.443 0.179 1
362 46 46 SER H H 8.124 0.004 1
363 46 46 SER C C 175.186 0.150 1
364 46 46 SER CA C 59.368 0.150 1
365 46 46 SER CB C 63.993 0.150 1
366 46 46 SER N N 115.498 0.052 1
367 47 47 GLY H H 8.343 0.002 1
368 47 47 GLY HA2 H 3.967 0.007 1
369 47 47 GLY C C 174.061 0.150 1
370 47 47 GLY CA C 45.435 0.150 1
371 47 47 GLY N N 110.309 0.041 1
372 48 48 ARG H H 7.989 0.002 1
373 48 48 ARG HA H 4.369 0.150 1
374 48 48 ARG C C 176.231 0.150 1
375 48 48 ARG CA C 56.332 0.150 1
376 48 48 ARG CB C 30.636 0.150 1
377 48 48 ARG N N 120.099 0.011 1
378 49 49 MET H H 8.354 0.002 1
379 49 49 MET C C 175.957 0.150 1
380 49 49 MET CA C 55.850 0.150 1
381 49 49 MET CB C 32.700 0.150 1
382 49 49 MET N N 121.138 0.001 1
383 50 50 SER H H 8.326 0.003 1
384 50 50 SER N N 118.412 0.056 1
385 51 51 PRO C C 177.020 0.150 1
386 51 51 PRO CA C 63.681 0.150 1
387 51 51 PRO CB C 31.893 0.150 1
388 52 52 MET H H 8.413 0.003 1
389 52 52 MET C C 176.783 0.150 1
390 52 52 MET CA C 56.030 0.150 1
391 52 52 MET CB C 32.745 0.150 1
392 52 52 MET N N 120.003 0.016 1
393 53 53 GLY H H 8.383 0.001 1
394 53 53 GLY C C 174.304 0.150 1
395 53 53 GLY CA C 45.350 0.150 1
396 53 53 GLY N N 110.082 0.036 1
397 54 54 THR H H 8.063 0.002 1
398 54 54 THR C C 174.565 0.150 1
399 54 54 THR CA C 62.014 0.150 1
400 54 54 THR CB C 70.111 0.150 1
401 54 54 THR N N 113.578 0.004 1
402 55 55 ALA H H 8.427 0.003 1
403 55 55 ALA C C 177.828 0.150 1
404 55 55 ALA CA C 52.701 0.150 1
405 55 55 ALA CB C 18.918 0.150 1
406 55 55 ALA N N 126.660 0.034 1
407 56 56 SER H H 8.332 0.003 1
408 56 56 SER C C 175.167 0.150 1
409 56 56 SER CA C 58.657 0.150 1
410 56 56 SER CB C 63.871 0.150 1
411 56 56 SER N N 115.364 0.088 1
412 57 57 GLY H H 8.410 0.002 1
413 57 57 GLY C C 174.179 0.150 1
414 57 57 GLY CA C 45.391 0.150 1
415 57 57 GLY N N 110.964 0.043 1
416 58 58 SER H H 8.230 0.002 1
417 58 58 SER CA C 58.385 0.150 1
418 58 58 SER CB C 63.893 0.150 1
419 58 58 SER N N 115.403 0.066 1
420 59 59 ASN H H 8.509 0.001 1
421 59 59 ASN HD21 H 6.910 0.020 1
422 59 59 ASN HD22 H 7.581 0.020 1
423 59 59 ASN C C 174.822 0.150 1
424 59 59 ASN CA C 53.357 0.150 1
425 59 59 ASN CB C 38.982 0.150 1
426 59 59 ASN CG C 177.183 0.006 1
427 59 59 ASN N N 120.702 0.007 1
428 59 59 ASN ND2 N 112.789 0.088 1
429 60 60 SER H H 8.226 0.004 1
430 60 60 SER N N 117.283 0.006 1
431 61 61 PRO C C 176.380 0.150 1
432 61 61 PRO CA C 63.738 0.150 1
433 61 61 PRO CB C 31.855 0.150 1
434 62 62 THR H H 7.785 0.002 1
435 62 62 THR N N 119.173 0.031 1
stop_
save_