data_15592 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the ubiquitin associated (UBA) domain of p62 (SQSTM1) in complex with ubiquitin. RDC refined ; _BMRB_accession_number 15592 _BMRB_flat_file_name bmr15592.str _Entry_type original _Submission_date 2007-12-12 _Accession_date 2007-12-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Long Jed E. . 2 Layfield Robert . . 3 Searle Mark S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 283 "13C chemical shifts" 227 "15N chemical shifts" 53 "residual dipolar couplings" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'Update entity name' 2009-02-05 update BMRB 'Update the RDC table' 2008-07-07 update BMRB 'complete entry citation' 2008-01-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ubiquitin recognition by the ubiquitin-associated domain of p62 involves a novel conformational switch' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18083707 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Long Jed E. . 2 Gallagher Thomas R. . 3 Cavey James R. . 4 Sheppard Paul W. . 5 Ralston Stuart H. . 6 Layfield Robert . . 7 Searle Mark S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5427 _Page_last 5440 _Year 2008 _Details . loop_ _Keyword 'helical bundle' rearrangement 'ubiquitin binding' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'P62_UBA in complex with ubiquitin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label P62_UBA $entity ubiquitin $ubiquitin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P62_UBA _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'NFkB signalling' 'signalling scaffold' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; GSPPEADPRLIESLSQMLSM GFSDEGGWLTRLLQTKNYDI GAALDTIQYSKH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 PRO 5 GLU 6 ALA 7 ASP 8 PRO 9 ARG 10 LEU 11 ILE 12 GLU 13 SER 14 LEU 15 SER 16 GLN 17 MET 18 LEU 19 SER 20 MET 21 GLY 22 PHE 23 SER 24 ASP 25 GLU 26 GLY 27 GLY 28 TRP 29 LEU 30 THR 31 ARG 32 LEU 33 LEU 34 GLN 35 THR 36 LYS 37 ASN 38 TYR 39 ASP 40 ILE 41 GLY 42 ALA 43 ALA 44 LEU 45 ASP 46 THR 47 ILE 48 GLN 49 TYR 50 SER 51 LYS 52 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 11149 "p62 UBA domain" 92.31 53 100.00 100.00 1.25e-25 BMRB 11443 P62/SEQUESTOSOME-1 92.31 53 100.00 100.00 1.25e-25 BMRB 15591 P62_UBA 100.00 52 100.00 100.00 3.67e-29 PDB 1Q02 "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" 100.00 52 100.00 100.00 3.67e-29 PDB 2JY7 "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1). Rdc Refined" 100.00 52 100.00 100.00 3.67e-29 PDB 2JY8 "Nmr Structure Of The Ubiquitin Associated (Uba) Domain Of P62 (Sqstm1) In Complex With Ubiquitin. Rdc Refined" 100.00 52 100.00 100.00 3.67e-29 PDB 2K0B "Nmr Structure Of The Uba Domain Of P62 (Sqstm1)" 100.00 52 100.00 100.00 3.67e-29 PDB 2KNV "Nmr Dimer Structure Of The Uba Domain Of P62 (Sqstm1)" 100.00 52 100.00 100.00 3.67e-29 PDB 2RRU "Solution Structure Of The Uba Omain Of P62 And Its Interaction With Ubiquitin" 92.31 53 100.00 100.00 1.25e-25 PDB 3B0F "Crystal Structure Of The Uba Domain Of P62 And Its Interaction With Ubiquitin" 92.31 53 100.00 100.00 1.25e-25 DBJ BAC26183 "unnamed protein product [Mus musculus]" 92.31 404 100.00 100.00 9.20e-24 DBJ BAG35358 "unnamed protein product [Homo sapiens]" 96.15 440 100.00 100.00 1.41e-25 DBJ BAG53577 "unnamed protein product [Homo sapiens]" 96.15 356 100.00 100.00 1.12e-25 DBJ BAG65614 "unnamed protein product [Homo sapiens]" 96.15 296 100.00 100.00 6.12e-26 DBJ BAI46491 "sequestosome 1 [synthetic construct]" 96.15 440 100.00 100.00 1.41e-25 EMBL CAA69642 "PKC-zeta-interacting protein (ZIP) [Rattus norvegicus]" 96.15 439 100.00 100.00 1.58e-25 EMBL CAH90955 "hypothetical protein [Pongo abelii]" 96.15 440 98.00 98.00 7.94e-24 GB AAA93299 "p60 [Homo sapiens]" 96.15 440 100.00 100.00 1.43e-25 GB AAB02908 "STONE14 [Mus musculus]" 96.15 442 100.00 100.00 1.62e-25 GB AAB17127 "oxidative stress-induced protein [Mus musculus]" 96.15 442 100.00 100.00 1.62e-25 GB AAC50535 "phosphotyrosine independent ligand p62B for the Lck SH2 domain B-cell isoform, partial [Homo sapiens]" 96.15 420 100.00 100.00 1.38e-25 GB AAC52070 "phosphotyrosine independent ligand for the Lck SH2 domain p62 [Homo sapiens]" 96.15 440 100.00 100.00 1.41e-25 REF NP_001125548 "sequestosome-1 [Pongo abelii]" 96.15 440 98.00 98.00 7.94e-24 REF NP_001135770 "sequestosome-1 isoform 2 [Homo sapiens]" 96.15 356 100.00 100.00 1.12e-25 REF NP_001135771 "sequestosome-1 isoform 2 [Homo sapiens]" 96.15 356 100.00 100.00 1.12e-25 REF NP_001156515 "sequestosome-1 [Ovis aries]" 96.15 440 100.00 100.00 1.68e-25 REF NP_001253287 "sequestosome-1 [Macaca mulatta]" 96.15 439 100.00 100.00 1.54e-25 SP O08623 "RecName: Full=Sequestosome-1; AltName: Full=Protein kinase C-zeta-interacting protein; Short=PKC-zeta-interacting protein; AltN" 96.15 439 100.00 100.00 1.58e-25 SP Q13501 "RecName: Full=Sequestosome-1; AltName: Full=EBI3-associated protein of 60 kDa; Short=EBIAP; Short=p60; AltName: Full=Phosphotyr" 96.15 440 100.00 100.00 1.41e-25 SP Q5RBA5 "RecName: Full=Sequestosome-1; AltName: Full=Ubiquitin-binding protein p62" 96.15 440 98.00 98.00 7.94e-24 SP Q64337 "RecName: Full=Sequestosome-1; AltName: Full=STONE14; AltName: Full=Ubiquitin-binding protein p62" 96.15 442 100.00 100.00 1.62e-25 TPG DAA28341 "TPA: sequestosome 1 [Bos taurus]" 96.15 440 100.00 100.00 1.53e-25 stop_ save_ save_ubiquitin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ubiquitin _Molecular_mass . _Mol_thiol_state 'not present' _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 2015-01-31 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 17024 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity Human 9606 Eukaryota Metazoa Homo sapiens SQSTM1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity 'recombinant technology' . Escherichia coli BL21 (DE3) pGEX-4T-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' $ubiquitin 6 mM . 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' $ubiquitin 6 mM . 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type gel _Details '5% Polyacrylamide gel' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' $ubiquitin 6 mM . 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' D2O 10 % '[U-100% 2H]' H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ 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 'structure solution' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 1.0.10 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC-IPAP_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC-IPAP' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH pressure 1 . atm temperature 298 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 . loop_ _Software_label $CcpNMR stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name P62_UBA _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 1 1 GLY HA2 H 3.874 0.000 1 2 1 1 GLY CA C 43.274 0.000 1 3 2 2 SER HA H 4.833 0.002 1 4 2 2 SER HB2 H 3.739 0.034 2 5 2 2 SER HB3 H 3.911 0.010 2 6 2 2 SER CA C 56.726 0.157 1 7 2 2 SER CB C 62.829 0.008 1 8 3 3 PRO HA H 4.754 0.010 1 9 3 3 PRO HB2 H 1.964 0.004 2 10 3 3 PRO HB3 H 2.403 0.006 2 11 3 3 PRO HD2 H 3.823 0.007 2 12 3 3 PRO HD3 H 3.955 0.006 2 13 3 3 PRO HG2 H 2.060 0.002 1 14 3 3 PRO CA C 61.662 0.116 1 15 3 3 PRO CB C 30.795 0.424 1 16 3 3 PRO CD C 50.858 0.292 1 17 3 3 PRO CG C 27.245 0.222 1 18 4 4 PRO HA H 4.429 0.008 1 19 4 4 PRO HB2 H 1.945 0.007 2 20 4 4 PRO HB3 H 2.334 0.009 2 21 4 4 PRO HD2 H 3.713 0.017 2 22 4 4 PRO HD3 H 3.887 0.006 2 23 4 4 PRO HG2 H 2.077 0.005 1 24 4 4 PRO C C 177.069 0.020 1 25 4 4 PRO CA C 63.297 0.215 1 26 4 4 PRO CB C 31.745 0.150 1 27 4 4 PRO CD C 50.309 0.087 1 28 4 4 PRO CG C 27.104 0.041 1 29 5 5 GLU H H 8.560 0.010 1 30 5 5 GLU HA H 4.219 0.010 1 31 5 5 GLU HB2 H 1.973 0.040 1 32 5 5 GLU HG2 H 2.291 0.008 1 33 5 5 GLU C C 175.967 0.034 1 34 5 5 GLU CA C 56.519 0.120 1 35 5 5 GLU CB C 29.754 0.051 1 36 5 5 GLU CG C 36.132 0.148 1 37 5 5 GLU N N 120.085 0.094 1 38 6 6 ALA H H 8.147 0.011 1 39 6 6 ALA HA H 4.315 0.008 1 40 6 6 ALA HB H 1.333 0.011 1 41 6 6 ALA C C 176.456 0.031 1 42 6 6 ALA CA C 51.518 0.196 1 43 6 6 ALA CB C 19.771 0.500 1 44 6 6 ALA N N 124.343 0.168 1 45 7 7 ASP H H 8.302 0.010 1 46 7 7 ASP HA H 4.739 0.018 1 47 7 7 ASP HB2 H 2.592 0.023 1 48 7 7 ASP C C 175.588 0.000 1 49 7 7 ASP CA C 51.948 0.258 1 50 7 7 ASP CB C 42.093 0.185 1 51 7 7 ASP N N 123.019 0.090 1 52 8 8 PRO HA H 4.216 0.008 1 53 8 8 PRO HB2 H 1.975 0.019 2 54 8 8 PRO HB3 H 2.388 0.012 2 55 8 8 PRO HD2 H 3.711 0.005 2 56 8 8 PRO HD3 H 3.839 0.014 2 57 8 8 PRO HG2 H 2.072 0.008 1 58 8 8 PRO C C 178.721 0.015 1 59 8 8 PRO CA C 64.935 0.366 1 60 8 8 PRO CB C 31.855 0.228 1 61 8 8 PRO CD C 50.275 0.058 1 62 8 8 PRO CG C 27.159 0.012 1 63 9 9 ARG H H 8.749 0.010 1 64 9 9 ARG HA H 4.002 0.014 1 65 9 9 ARG HB2 H 1.101 0.009 2 66 9 9 ARG HB3 H 1.390 0.009 2 67 9 9 ARG HD2 H 3.139 0.006 2 68 9 9 ARG HD3 H 3.290 0.003 2 69 9 9 ARG HE H 7.500 0.002 1 70 9 9 ARG HG2 H 1.635 0.013 1 71 9 9 ARG C C 179.679 0.022 1 72 9 9 ARG CA C 58.060 0.310 1 73 9 9 ARG CB C 29.697 0.191 1 74 9 9 ARG CD C 43.448 0.109 1 75 9 9 ARG CG C 26.405 0.049 1 76 9 9 ARG N N 117.151 0.153 1 77 9 9 ARG NE N 124.793 0.141 1 78 10 10 LEU H H 7.240 0.013 1 79 10 10 LEU HA H 3.875 0.014 1 80 10 10 LEU HB2 H 1.558 0.015 2 81 10 10 LEU HB3 H 2.071 0.006 2 82 10 10 LEU HD1 H 1.093 0.007 2 83 10 10 LEU HD2 H 1.107 0.006 2 84 10 10 LEU HG H 0.768 0.008 1 85 10 10 LEU C C 176.907 0.042 1 86 10 10 LEU CA C 57.421 0.153 1 87 10 10 LEU CB C 40.440 0.283 1 88 10 10 LEU CD1 C 25.312 0.225 2 89 10 10 LEU CD2 C 22.978 0.243 2 90 10 10 LEU CG C 26.555 0.000 1 91 10 10 LEU N N 121.323 0.144 1 92 11 11 ILE H H 7.405 0.013 1 93 11 11 ILE HA H 3.574 0.007 1 94 11 11 ILE HB H 1.866 0.011 1 95 11 11 ILE HD1 H 0.785 0.009 1 96 11 11 ILE HG12 H 1.245 0.006 2 97 11 11 ILE HG13 H 1.488 0.008 2 98 11 11 ILE HG2 H 0.904 0.007 1 99 11 11 ILE C C 179.095 0.029 1 100 11 11 ILE CA C 63.935 0.113 1 101 11 11 ILE CB C 37.093 0.174 1 102 11 11 ILE CD1 C 11.599 0.136 1 103 11 11 ILE CG1 C 27.838 0.129 1 104 11 11 ILE CG2 C 16.630 0.239 1 105 11 11 ILE N N 117.083 0.195 1 106 12 12 GLU H H 7.861 0.007 1 107 12 12 GLU HA H 4.094 0.011 1 108 12 12 GLU HB2 H 2.007 0.003 2 109 12 12 GLU HB3 H 2.072 0.016 2 110 12 12 GLU HG2 H 2.219 0.014 2 111 12 12 GLU HG3 H 2.275 0.020 2 112 12 12 GLU C C 178.343 0.052 1 113 12 12 GLU CA C 59.555 0.187 1 114 12 12 GLU CB C 29.925 0.076 1 115 12 12 GLU CG C 35.544 0.013 1 116 12 12 GLU N N 119.217 0.068 1 117 13 13 SER H H 7.883 0.005 1 118 13 13 SER HA H 4.335 0.009 1 119 13 13 SER HB2 H 3.841 0.014 1 120 13 13 SER C C 176.446 0.000 1 121 13 13 SER CA C 61.969 0.155 1 122 13 13 SER CB C 63.484 0.114 1 123 13 13 SER N N 115.630 0.168 1 124 14 14 LEU H H 8.937 0.010 1 125 14 14 LEU HA H 3.767 0.014 1 126 14 14 LEU HB2 H 1.428 0.007 2 127 14 14 LEU HB3 H 1.728 0.015 2 128 14 14 LEU HD1 H 0.635 0.010 2 129 14 14 LEU HD2 H 0.750 0.017 2 130 14 14 LEU HG H 1.436 0.006 1 131 14 14 LEU C C 178.649 0.000 1 132 14 14 LEU CA C 58.005 0.376 1 133 14 14 LEU CB C 42.370 0.234 1 134 14 14 LEU CD1 C 23.327 0.161 2 135 14 14 LEU CD2 C 23.837 0.087 2 136 14 14 LEU CG C 26.611 0.023 1 137 14 14 LEU N N 124.219 0.099 1 138 15 15 SER H H 7.986 0.005 1 139 15 15 SER HA H 4.076 0.007 1 140 15 15 SER HB2 H 4.034 0.007 1 141 15 15 SER C C 177.978 0.000 1 142 15 15 SER CA C 61.733 0.000 1 143 15 15 SER CB C 62.549 0.000 1 144 15 15 SER N N 113.092 0.099 1 145 16 16 GLN H H 7.950 0.012 1 146 16 16 GLN HA H 4.107 0.010 1 147 16 16 GLN HB2 H 1.855 0.010 1 148 16 16 GLN HE21 H 6.600 0.007 2 149 16 16 GLN HE22 H 7.300 0.003 2 150 16 16 GLN HG2 H 2.451 0.012 2 151 16 16 GLN HG3 H 2.616 0.016 2 152 16 16 GLN C C 179.396 0.012 1 153 16 16 GLN CA C 59.015 0.120 1 154 16 16 GLN CB C 27.828 0.055 1 155 16 16 GLN CG C 33.834 0.216 1 156 16 16 GLN N N 120.855 0.092 1 157 16 16 GLN NE2 N 109.196 0.112 1 158 17 17 MET H H 8.154 0.009 1 159 17 17 MET HA H 4.307 0.006 1 160 17 17 MET HB2 H 2.063 0.016 1 161 17 17 MET HE H 1.075 0.006 1 162 17 17 MET HG2 H 2.246 0.008 2 163 17 17 MET HG3 H 2.676 0.006 2 164 17 17 MET C C 179.342 0.000 1 165 17 17 MET CA C 59.714 0.216 1 166 17 17 MET CB C 31.821 0.108 1 167 17 17 MET CE C 16.331 0.038 1 168 17 17 MET CG C 34.021 0.172 1 169 17 17 MET N N 118.142 0.118 1 170 18 18 LEU H H 9.103 0.012 1 171 18 18 LEU HA H 4.485 0.011 1 172 18 18 LEU HB2 H 1.577 0.007 2 173 18 18 LEU HB3 H 1.851 0.005 2 174 18 18 LEU HD1 H 0.787 0.013 2 175 18 18 LEU HD2 H 0.799 0.006 2 176 18 18 LEU HG H 1.853 0.008 1 177 18 18 LEU C C 182.237 0.030 1 178 18 18 LEU CA C 57.769 0.307 1 179 18 18 LEU CB C 40.405 0.327 1 180 18 18 LEU CD1 C 23.039 0.180 2 181 18 18 LEU CD2 C 24.742 0.128 2 182 18 18 LEU CG C 27.291 0.235 1 183 18 18 LEU N N 122.650 0.120 1 184 19 19 SER H H 7.977 0.010 1 185 19 19 SER HA H 4.303 0.009 1 186 19 19 SER HB2 H 4.062 0.021 1 187 19 19 SER C C 174.984 0.000 1 188 19 19 SER CA C 61.463 0.058 1 189 19 19 SER CB C 62.723 0.181 1 190 19 19 SER N N 117.017 0.179 1 191 20 20 MET H H 7.248 0.018 1 192 20 20 MET HA H 3.682 0.003 1 193 20 20 MET HB2 H 1.980 0.006 2 194 20 20 MET HB3 H 2.300 0.016 2 195 20 20 MET HE H 1.957 0.004 1 196 20 20 MET HG2 H 1.661 0.006 2 197 20 20 MET HG3 H 2.602 0.015 2 198 20 20 MET C C 175.135 0.040 1 199 20 20 MET CA C 56.116 0.136 1 200 20 20 MET CB C 33.349 0.019 1 201 20 20 MET CE C 18.047 0.303 1 202 20 20 MET CG C 31.582 0.268 1 203 20 20 MET N N 118.004 0.136 1 204 21 21 GLY H H 7.665 0.006 1 205 21 21 GLY HA2 H 3.616 0.000 2 206 21 21 GLY HA3 H 3.649 0.002 2 207 21 21 GLY C C 174.935 0.041 1 208 21 21 GLY CA C 45.080 0.033 1 209 21 21 GLY N N 103.618 0.128 1 210 22 22 PHE H H 7.411 0.008 1 211 22 22 PHE HA H 4.585 0.009 1 212 22 22 PHE HB2 H 2.511 0.008 2 213 22 22 PHE HB3 H 3.218 0.012 2 214 22 22 PHE HD1 H 7.674 0.005 1 215 22 22 PHE HD2 H 7.674 0.005 1 216 22 22 PHE HE1 H 7.291 0.005 1 217 22 22 PHE HE2 H 7.291 0.005 1 218 22 22 PHE HZ H 6.885 0.007 1 219 22 22 PHE C C 173.072 0.035 1 220 22 22 PHE CA C 59.168 0.166 1 221 22 22 PHE CB C 39.718 0.475 1 222 22 22 PHE CD1 C 131.859 0.334 1 223 22 22 PHE CD2 C 131.859 0.334 1 224 22 22 PHE CE1 C 131.972 0.241 1 225 22 22 PHE CE2 C 131.972 0.241 1 226 22 22 PHE CZ C 129.008 0.292 1 227 22 22 PHE N N 118.245 0.163 1 228 23 23 SER H H 8.725 0.008 1 229 23 23 SER HA H 4.671 0.007 1 230 23 23 SER HB2 H 3.940 0.015 2 231 23 23 SER HB3 H 4.115 0.009 2 232 23 23 SER C C 171.971 0.039 1 233 23 23 SER CA C 56.839 0.125 1 234 23 23 SER CB C 65.509 0.159 1 235 23 23 SER N N 114.241 0.112 1 236 24 24 ASP H H 8.604 0.014 1 237 24 24 ASP HA H 4.987 0.014 1 238 24 24 ASP HB2 H 1.943 0.009 2 239 24 24 ASP HB3 H 2.666 0.010 2 240 24 24 ASP C C 177.661 0.013 1 241 24 24 ASP CA C 52.317 0.201 1 242 24 24 ASP CB C 41.933 0.248 1 243 24 24 ASP N N 119.298 0.149 1 244 25 25 GLU H H 8.951 0.011 1 245 25 25 GLU HA H 4.272 0.009 1 246 25 25 GLU HB2 H 2.178 0.007 1 247 25 25 GLU HG2 H 2.440 0.011 2 248 25 25 GLU HG3 H 2.488 0.015 2 249 25 25 GLU C C 179.579 0.027 1 250 25 25 GLU CA C 58.673 0.281 1 251 25 25 GLU CB C 28.853 0.392 1 252 25 25 GLU CG C 35.678 0.048 1 253 25 25 GLU N N 124.061 0.133 1 254 26 26 GLY H H 9.327 0.006 1 255 26 26 GLY HA2 H 3.978 0.004 2 256 26 26 GLY HA3 H 4.235 0.006 2 257 26 26 GLY C C 175.244 0.000 1 258 26 26 GLY CA C 46.038 0.074 1 259 26 26 GLY N N 116.154 0.094 1 260 27 27 GLY H H 8.453 0.008 1 261 27 27 GLY HA2 H 4.070 0.010 2 262 27 27 GLY HA3 H 4.142 0.012 2 263 27 27 GLY C C 176.144 0.031 1 264 27 27 GLY CA C 46.241 0.147 1 265 27 27 GLY N N 108.403 0.176 1 266 28 28 TRP H H 7.113 0.013 1 267 28 28 TRP HA H 4.191 0.013 1 268 28 28 TRP HB2 H 3.275 0.010 2 269 28 28 TRP HB3 H 3.600 0.009 2 270 28 28 TRP HD1 H 8.207 0.006 1 271 28 28 TRP HE1 H 10.178 0.005 1 272 28 28 TRP HE3 H 7.425 0.005 1 273 28 28 TRP HH2 H 7.062 0.009 1 274 28 28 TRP HZ2 H 7.899 0.010 1 275 28 28 TRP HZ3 H 6.917 0.014 1 276 28 28 TRP C C 176.546 0.046 1 277 28 28 TRP CA C 59.964 0.369 1 278 28 28 TRP CB C 27.574 0.192 1 279 28 28 TRP CD1 C 127.447 0.136 1 280 28 28 TRP CE3 C 120.393 0.246 1 281 28 28 TRP CH2 C 123.011 0.310 1 282 28 28 TRP CZ2 C 115.933 0.255 1 283 28 28 TRP CZ3 C 119.201 0.000 1 284 28 28 TRP N N 118.507 0.102 1 285 28 28 TRP NE1 N 132.005 0.124 1 286 29 29 LEU H H 7.671 0.013 1 287 29 29 LEU HA H 3.334 0.010 1 288 29 29 LEU HB2 H -0.049 0.018 2 289 29 29 LEU HB3 H 1.132 0.012 2 290 29 29 LEU HD1 H 0.353 0.009 2 291 29 29 LEU HD2 H 0.369 0.006 2 292 29 29 LEU HG H 0.960 0.015 1 293 29 29 LEU C C 178.375 0.000 1 294 29 29 LEU CA C 56.638 0.225 1 295 29 29 LEU CB C 40.420 0.252 1 296 29 29 LEU CD1 C 22.595 0.367 2 297 29 29 LEU CD2 C 25.230 0.222 2 298 29 29 LEU CG C 25.987 0.327 1 299 29 29 LEU N N 128.905 0.189 1 300 30 30 THR H H 8.824 0.011 1 301 30 30 THR HA H 3.513 0.006 1 302 30 30 THR HB H 4.177 0.007 1 303 30 30 THR HG2 H 1.108 0.009 1 304 30 30 THR C C 176.236 0.000 1 305 30 30 THR CA C 68.798 0.118 1 306 30 30 THR CB C 67.791 0.124 1 307 30 30 THR CG2 C 21.096 0.157 1 308 30 30 THR N N 121.253 0.127 1 309 31 31 ARG H H 7.907 0.007 1 310 31 31 ARG HA H 4.145 0.008 1 311 31 31 ARG HB2 H 1.832 0.005 2 312 31 31 ARG HB3 H 1.921 0.013 2 313 31 31 ARG HD2 H 3.216 0.006 2 314 31 31 ARG HD3 H 3.381 0.017 2 315 31 31 ARG HG2 H 1.567 0.027 1 316 31 31 ARG C C 179.124 0.010 1 317 31 31 ARG CA C 59.395 0.132 1 318 31 31 ARG CB C 29.645 0.025 1 319 31 31 ARG CD C 43.201 0.131 1 320 31 31 ARG CG C 26.937 0.000 1 321 31 31 ARG N N 117.247 0.133 1 322 32 32 LEU H H 7.884 0.008 1 323 32 32 LEU HA H 4.138 0.007 1 324 32 32 LEU HB2 H 1.660 0.012 2 325 32 32 LEU HB3 H 1.838 0.010 2 326 32 32 LEU HD1 H 0.980 0.012 2 327 32 32 LEU HD2 H 0.991 0.010 2 328 32 32 LEU HG H 1.248 0.012 1 329 32 32 LEU C C 179.111 0.027 1 330 32 32 LEU CA C 58.069 0.290 1 331 32 32 LEU CB C 41.495 0.238 1 332 32 32 LEU CD1 C 23.240 0.140 2 333 32 32 LEU CD2 C 24.974 0.360 2 334 32 32 LEU CG C 27.027 0.088 1 335 32 32 LEU N N 121.930 0.142 1 336 33 33 LEU H H 8.727 0.009 1 337 33 33 LEU HA H 3.529 0.010 1 338 33 33 LEU HB2 H 1.057 0.008 2 339 33 33 LEU HB3 H 1.979 0.017 2 340 33 33 LEU HD1 H 0.568 0.012 2 341 33 33 LEU HD2 H 0.643 0.013 2 342 33 33 LEU HG H 1.410 0.010 1 343 33 33 LEU C C 179.444 0.000 1 344 33 33 LEU CA C 58.603 0.265 1 345 33 33 LEU CB C 41.774 0.139 1 346 33 33 LEU CD1 C 22.172 0.371 2 347 33 33 LEU CD2 C 24.684 0.236 2 348 33 33 LEU CG C 27.407 0.096 1 349 33 33 LEU N N 118.565 0.051 1 350 34 34 GLN H H 8.106 0.006 1 351 34 34 GLN HA H 3.550 0.006 1 352 34 34 GLN HB2 H 2.051 0.009 2 353 34 34 GLN HB3 H 2.395 0.005 2 354 34 34 GLN HE21 H 6.827 0.009 2 355 34 34 GLN HE22 H 7.329 0.011 2 356 34 34 GLN HG2 H 2.529 0.009 2 357 34 34 GLN HG3 H 2.739 0.005 2 358 34 34 GLN C C 179.651 0.024 1 359 34 34 GLN CA C 59.363 0.224 1 360 34 34 GLN CB C 28.230 0.394 1 361 34 34 GLN CG C 34.374 0.142 1 362 34 34 GLN N N 117.861 0.082 1 363 34 34 GLN NE2 N 110.699 0.130 1 364 35 35 THR H H 8.146 0.009 1 365 35 35 THR HA H 4.118 0.014 1 366 35 35 THR HB H 4.381 0.012 1 367 35 35 THR HG2 H 1.345 0.004 1 368 35 35 THR C C 175.364 0.020 1 369 35 35 THR CA C 65.658 0.193 1 370 35 35 THR CB C 69.493 0.293 1 371 35 35 THR CG2 C 21.655 0.226 1 372 35 35 THR N N 114.352 0.178 1 373 36 36 LYS H H 7.489 0.008 1 374 36 36 LYS HA H 4.526 0.011 1 375 36 36 LYS HB2 H 1.549 0.010 2 376 36 36 LYS HB3 H 2.220 0.013 2 377 36 36 LYS HD2 H 1.373 0.022 2 378 36 36 LYS HD3 H 1.568 0.008 2 379 36 36 LYS HE2 H 2.746 0.004 2 380 36 36 LYS HE3 H 2.935 0.014 2 381 36 36 LYS HG2 H 0.954 0.013 1 382 36 36 LYS C C 176.413 0.032 1 383 36 36 LYS CA C 52.616 0.141 1 384 36 36 LYS CB C 30.131 0.094 1 385 36 36 LYS CD C 27.129 0.021 1 386 36 36 LYS CE C 42.552 0.249 1 387 36 36 LYS CG C 24.775 0.000 1 388 36 36 LYS N N 117.515 0.104 1 389 37 37 ASN H H 7.761 0.010 1 390 37 37 ASN HA H 3.699 0.009 1 391 37 37 ASN HB2 H 2.550 0.009 2 392 37 37 ASN HB3 H 3.051 0.006 2 393 37 37 ASN HD21 H 6.836 0.008 2 394 37 37 ASN HD22 H 7.542 0.008 2 395 37 37 ASN C C 174.140 0.012 1 396 37 37 ASN CA C 54.551 0.155 1 397 37 37 ASN CB C 36.855 0.228 1 398 37 37 ASN N N 118.722 0.118 1 399 37 37 ASN ND2 N 111.875 0.194 1 400 38 38 TYR H H 8.458 0.010 1 401 38 38 TYR HA H 3.475 0.009 1 402 38 38 TYR HB2 H 3.115 0.007 1 403 38 38 TYR HD1 H 6.678 0.008 1 404 38 38 TYR HD2 H 6.678 0.008 1 405 38 38 TYR HE1 H 6.715 0.009 1 406 38 38 TYR HE2 H 6.715 0.009 1 407 38 38 TYR C C 172.979 0.035 1 408 38 38 TYR CA C 58.784 0.244 1 409 38 38 TYR CB C 34.780 0.152 1 410 38 38 TYR CD1 C 132.685 0.509 1 411 38 38 TYR CD2 C 132.685 0.509 1 412 38 38 TYR CE1 C 118.142 0.190 1 413 38 38 TYR CE2 C 118.142 0.190 1 414 38 38 TYR N N 107.780 0.150 1 415 39 39 ASP H H 7.084 0.013 1 416 39 39 ASP HA H 4.681 0.007 1 417 39 39 ASP HB2 H 2.547 0.007 2 418 39 39 ASP HB3 H 3.070 0.017 2 419 39 39 ASP C C 175.564 0.014 1 420 39 39 ASP CA C 53.222 0.220 1 421 39 39 ASP CB C 41.917 0.301 1 422 39 39 ASP N N 119.860 0.075 1 423 40 40 ILE H H 8.502 0.009 1 424 40 40 ILE HA H 3.510 0.009 1 425 40 40 ILE HB H 1.819 0.016 1 426 40 40 ILE HD1 H 0.958 0.006 1 427 40 40 ILE HG12 H 1.163 0.014 2 428 40 40 ILE HG13 H 1.702 0.008 2 429 40 40 ILE HG2 H 0.886 0.012 1 430 40 40 ILE C C 177.537 0.020 1 431 40 40 ILE CA C 65.154 0.364 1 432 40 40 ILE CB C 38.092 0.295 1 433 40 40 ILE CD1 C 14.223 0.264 1 434 40 40 ILE CG1 C 28.064 0.151 1 435 40 40 ILE CG2 C 16.536 0.141 1 436 40 40 ILE N N 127.024 0.219 1 437 41 41 GLY H H 8.330 0.006 1 438 41 41 GLY HA2 H 3.460 0.008 2 439 41 41 GLY HA3 H 3.895 0.005 2 440 41 41 GLY C C 174.993 0.027 1 441 41 41 GLY CA C 47.711 0.092 1 442 41 41 GLY N N 107.981 0.093 1 443 42 42 ALA H H 8.031 0.008 1 444 42 42 ALA HA H 4.207 0.007 1 445 42 42 ALA HB H 1.509 0.006 1 446 42 42 ALA C C 181.505 0.024 1 447 42 42 ALA CA C 54.333 0.360 1 448 42 42 ALA CB C 18.495 0.192 1 449 42 42 ALA N N 123.653 0.082 1 450 43 43 ALA H H 8.249 0.006 1 451 43 43 ALA HA H 3.835 0.010 1 452 43 43 ALA HB H 1.202 0.006 1 453 43 43 ALA C C 179.108 0.000 1 454 43 43 ALA CA C 55.583 0.190 1 455 43 43 ALA CB C 16.699 0.109 1 456 43 43 ALA N N 121.737 0.106 1 457 44 44 LEU H H 8.733 0.012 1 458 44 44 LEU HA H 3.845 0.016 1 459 44 44 LEU HB2 H 1.403 0.015 2 460 44 44 LEU HB3 H 2.014 0.011 2 461 44 44 LEU HD1 H 0.654 0.009 2 462 44 44 LEU HD2 H 0.740 0.009 2 463 44 44 LEU HG H 0.775 0.012 1 464 44 44 LEU C C 179.526 0.000 1 465 44 44 LEU CA C 57.784 0.143 1 466 44 44 LEU CB C 41.013 0.238 1 467 44 44 LEU CD1 C 24.941 0.089 2 468 44 44 LEU CD2 C 25.034 0.042 2 469 44 44 LEU CG C 26.935 0.104 1 470 44 44 LEU N N 118.513 0.079 1 471 45 45 ASP H H 8.215 0.008 1 472 45 45 ASP HA H 4.463 0.004 1 473 45 45 ASP HB2 H 2.786 0.012 2 474 45 45 ASP HB3 H 2.875 0.018 2 475 45 45 ASP C C 177.961 0.054 1 476 45 45 ASP CA C 57.089 0.191 1 477 45 45 ASP CB C 39.851 0.017 1 478 45 45 ASP N N 119.693 0.121 1 479 46 46 THR H H 7.739 0.011 1 480 46 46 THR HA H 4.124 0.007 1 481 46 46 THR HB H 4.354 0.012 1 482 46 46 THR HG2 H 1.313 0.011 1 483 46 46 THR C C 176.258 0.024 1 484 46 46 THR CA C 66.229 0.147 1 485 46 46 THR CB C 69.255 0.212 1 486 46 46 THR CG2 C 21.646 0.269 1 487 46 46 THR N N 116.302 0.179 1 488 47 47 ILE H H 8.061 0.012 1 489 47 47 ILE HA H 3.805 0.011 1 490 47 47 ILE HB H 1.895 0.006 1 491 47 47 ILE HD1 H 0.647 0.010 1 492 47 47 ILE HG12 H 1.230 0.011 2 493 47 47 ILE HG13 H 1.839 0.022 2 494 47 47 ILE HG2 H 1.094 0.011 1 495 47 47 ILE C C 177.292 0.016 1 496 47 47 ILE CA C 64.508 0.229 1 497 47 47 ILE CB C 38.789 0.216 1 498 47 47 ILE CD1 C 13.974 0.110 1 499 47 47 ILE CG1 C 28.978 0.141 1 500 47 47 ILE CG2 C 17.512 0.366 1 501 47 47 ILE N N 122.781 0.138 1 502 48 48 GLN H H 8.064 0.008 1 503 48 48 GLN HA H 4.132 0.011 1 504 48 48 GLN HB2 H 1.840 0.007 2 505 48 48 GLN HB3 H 1.964 0.012 2 506 48 48 GLN HE21 H 6.824 0.012 2 507 48 48 GLN HE22 H 7.389 0.001 2 508 48 48 GLN HG2 H 2.179 0.015 1 509 48 48 GLN C C 176.764 0.031 1 510 48 48 GLN CA C 57.630 0.159 1 511 48 48 GLN CB C 28.129 0.127 1 512 48 48 GLN CG C 32.942 0.000 1 513 48 48 GLN N N 119.090 0.071 1 514 48 48 GLN NE2 N 111.106 0.062 1 515 49 49 TYR H H 7.976 0.010 1 516 49 49 TYR HA H 4.703 0.011 1 517 49 49 TYR HB2 H 3.044 0.008 2 518 49 49 TYR HB3 H 3.287 0.004 2 519 49 49 TYR HD1 H 7.241 0.013 1 520 49 49 TYR HD2 H 7.241 0.013 1 521 49 49 TYR HE1 H 6.867 0.015 1 522 49 49 TYR HE2 H 6.867 0.015 1 523 49 49 TYR C C 176.283 0.000 1 524 49 49 TYR CA C 58.333 0.267 1 525 49 49 TYR CB C 38.525 0.231 1 526 49 49 TYR CD1 C 133.820 0.143 1 527 49 49 TYR CD2 C 133.820 0.143 1 528 49 49 TYR CE1 C 118.050 0.161 1 529 49 49 TYR CE2 C 118.050 0.161 1 530 49 49 TYR N N 118.029 0.172 1 531 50 50 SER H H 7.988 0.008 1 532 50 50 SER HA H 4.468 0.029 1 533 50 50 SER HB2 H 3.956 0.015 1 534 50 50 SER C C 173.958 0.009 1 535 50 50 SER CA C 62.940 0.142 1 536 50 50 SER CB C 63.809 0.255 1 537 50 50 SER N N 115.687 0.036 1 538 51 51 LYS H H 8.137 0.011 1 539 51 51 LYS HA H 4.355 0.006 1 540 51 51 LYS HB2 H 1.761 0.007 2 541 51 51 LYS HB3 H 1.864 0.004 2 542 51 51 LYS HD2 H 1.693 0.007 1 543 51 51 LYS HE2 H 2.991 0.007 1 544 51 51 LYS HG2 H 1.447 0.006 1 545 51 51 LYS C C 175.367 0.000 1 546 51 51 LYS CA C 56.199 0.283 1 547 51 51 LYS CB C 32.611 0.038 1 548 51 51 LYS CD C 28.716 0.042 1 549 51 51 LYS CE C 41.871 0.040 1 550 51 51 LYS CG C 24.354 0.051 1 551 51 51 LYS N N 122.927 0.067 1 552 52 52 HIS H H 7.972 0.007 1 553 52 52 HIS HA H 4.407 0.033 1 554 52 52 HIS HB2 H 3.001 0.033 2 555 52 52 HIS HB3 H 3.162 0.003 2 556 52 52 HIS HD2 H 7.065 0.016 1 557 52 52 HIS HE1 H 8.126 0.000 1 558 52 52 HIS C C 179.261 0.000 1 559 52 52 HIS CA C 56.949 0.117 1 560 52 52 HIS CB C 30.217 0.045 1 561 52 52 HIS CD2 C 120.089 0.219 1 562 52 52 HIS CE1 C 136.633 0.000 1 563 52 52 HIS N N 125.281 0.083 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNH 5 GLU H 5 GLU N 0.236 ? ? . . . DNH 6 ALA H 6 ALA N 1.444 ? ? . . . DNH 7 ASP H 7 ASP N 2.645 ? ? . . . DNH 9 ARG H 9 ARG N -3.317 ? ? . . . DNH 10 LEU H 10 LEU N -3.204 ? ? . . . DNH 11 ILE H 11 ILE N -3.329 ? ? . . . DNH 12 GLU H 12 GLU N -1.265 ? ? . . . DNH 13 SER H 13 SER N -4.985 ? ? . . . DNH 14 LEU H 14 LEU N -7.697 ? ? . . . DNH 15 SER H 15 SER N -1.650 ? ? . . . DNH 16 GLN H 16 GLN N -4.764 ? ? . . . DNH 17 MET H 17 MET N -5.110 ? ? . . . DNH 18 LEU H 18 LEU N -0.838 ? ? . . . DNH 19 SER H 19 SER N -0.020 ? ? . . . DNH 20 MET H 20 MET N -1.626 ? ? . . . DNH 21 GLY H 21 GLY N -1.709 ? ? . . . DNH 22 PHE H 22 PHE N 2.096 ? ? . . . DNH 23 SER H 23 SER N 2.230 ? ? . . . DNH 24 ASP H 24 ASP N 3.521 ? ? . . . DNH 25 GLU H 25 GLU N -2.663 ? ? . . . DNH 27 GLY H 27 GLY N -2.659 ? ? . . . DNH 28 TRP H 28 TRP N 2.158 ? ? . . . DNH 29 LEU H 29 LEU N 2.085 ? ? . . . DNH 30 THR H 30 THR N 3.953 ? ? . . . DNH 31 ARG H 31 ARG N 4.172 ? ? . . . DNH 32 LEU H 32 LEU N 3.543 ? ? . . . DNH 33 LEU H 33 LEU N 3.199 ? ? . . . DNH 34 GLN H 34 GLN N 2.861 ? ? . . . DNH 35 THR H 35 THR N 0.884 ? ? . . . DNH 36 LYS H 36 LYS N 2.148 ? ? . . . DNH 37 ASN H 37 ASN N -1.142 ? ? . . . DNH 38 TYR H 38 TYR N 1.922 ? ? . . . DNH 39 ASP H 39 ASP N -0.496 ? ? . . . DNH 40 ILE H 40 ILE N 3.623 ? ? . . . DNH 41 GLY H 41 GLY N 2.528 ? ? . . . DNH 42 ALA H 42 ALA N 1.224 ? ? . . . DNH 43 ALA H 43 ALA N 3.505 ? ? . . . DNH 44 LEU H 44 LEU N 2.811 ? ? . . . DNH 45 ASP H 45 ASP N 2.574 ? ? . . . DNH 47 ILE H 47 ILE N 4.570 ? ? . . . DNH 48 GLN H 48 GLN N 2.168 ? ? . . . DNH 49 TYR H 49 TYR N 0.437 ? ? . . . DNH 50 SER H 50 SER N 1.038 ? ? . . . DNH 51 LYS H 51 LYS N 0.335 ? ? . . . DNH 52 HIS H 52 HIS N 0.035 ? ? . . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _Text_data_format . _Text_data . save_