data_19333 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIV-1 Vif SOCS-box and Elongin BC solution structure ; _BMRB_accession_number 19333 _BMRB_flat_file_name bmr19333.str _Entry_type original _Submission_date 2013-07-01 _Accession_date 2013-07-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of HIV-1 Vif SOCS-box with Elongin BC' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 LU Zhisheng . . 2 Bergeron Julien . . 3 Atkinson Andrew . . 4 Schaller Torsten . . 5 Veselkov Dennis . . 6 Oregioni Alain . . 7 Yang Yi . . 8 Matthews Stephen . . 9 Malim Michael . . 10 Sanderson Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 250 "13C chemical shifts" 417 "15N chemical shifts" 160 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-09 original author . stop_ _Original_release_date 2013-12-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insight into the HIV-1 Vif SOCS-box ElonginBC interaction' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24225024 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Zhisheng . . 2 Bergeron Julien . . 3 Atkinson Andrew . . 4 Schaller Torsten . . 5 Veselkov Dennis . . 6 Oregioni Alain . . 7 Yang Yi . . 8 Matthews Stephen . . 9 Malim Michael . . 10 Sanderson Mark . . stop_ _Journal_abbreviation 'Open Biol.' _Journal_volume 3 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 130100 _Page_last 130100 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HIV-1 Vif SOCS-box with Elongin BC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $Vif_SOCS entity_2 $Elongin_B entity_3 $Elongin_C 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_Vif_SOCS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Vif_SOCS _Molecular_mass 3637.402 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; HNKVGSLQYLALAALIKPKQ IKPPLPSVRKLTEDRW ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ASN 3 LYS 4 VAL 5 GLY 6 SER 7 LEU 8 GLN 9 TYR 10 LEU 11 ALA 12 LEU 13 ALA 14 ALA 15 LEU 16 ILE 17 LYS 18 PRO 19 LYS 20 GLN 21 ILE 22 LYS 23 PRO 24 PRO 25 LEU 26 PRO 27 SER 28 VAL 29 ARG 30 LYS 31 LEU 32 THR 33 GLU 34 ASP 35 ARG 36 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 PDB 2MA9 "Hiv-1 Vif Socs-box And Elongin Bc Solution Structure" 86.49 32 100.00 100.00 1.42e-12 PDB 3DCG "Crystal Structure Of The Hiv Vif Bc-Box In Complex With Human Elonginb And Elonginc" 97.30 39 100.00 100.00 4.18e-16 PDB 4N9F "Crystal Structure Of The Vif-cbfbeta-cul5-elob-eloc Pentameric Complex" 97.30 176 100.00 100.00 3.31e-15 GB AAA44989 "vif protein [Human immunodeficiency virus 1]" 97.30 192 100.00 100.00 3.80e-15 GB AAB04038 "vif [Human immunodeficiency virus 1]" 97.30 192 100.00 100.00 3.80e-15 GB AAB31804 "accessory genes product vif {clone 2} [human immunodeficiency virus type 1 HIV-1, Peptide Mutant, 192 aa]" 94.59 192 100.00 100.00 3.68e-14 GB AAB60573 "VIF protein [Human immunodeficiency virus 1]" 97.30 192 100.00 100.00 3.87e-15 GB AAC28447 "vif protein [Human immunodeficiency virus 1]" 97.30 192 100.00 100.00 3.68e-15 SP P12504 "RecName: Full=Virion infectivity factor; Short=Vif; AltName: Full=SOR protein; Contains: RecName: Full=Virion infectivity facto" 97.30 192 100.00 100.00 3.80e-15 stop_ save_ save_Elongin_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Elongin_B _Molecular_mass 13147.898 _Mol_thiol_state 'all free' _Details . _Residue_count 118 _Mol_residue_sequence ; MDVFLMIRRHKTTIFTDAKE SSTVFELKRIVEGILKRPPD EQRLYKDDQLLDDGKTLGEC GFTSQTARPQAPATVGLAFR ADDTFEALCIEPFSSPPELP DVMKPQDSGSSANEQAVQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 LEU 6 MET 7 ILE 8 ARG 9 ARG 10 HIS 11 LYS 12 THR 13 THR 14 ILE 15 PHE 16 THR 17 ASP 18 ALA 19 LYS 20 GLU 21 SER 22 SER 23 THR 24 VAL 25 PHE 26 GLU 27 LEU 28 LYS 29 ARG 30 ILE 31 VAL 32 GLU 33 GLY 34 ILE 35 LEU 36 LYS 37 ARG 38 PRO 39 PRO 40 ASP 41 GLU 42 GLN 43 ARG 44 LEU 45 TYR 46 LYS 47 ASP 48 ASP 49 GLN 50 LEU 51 LEU 52 ASP 53 ASP 54 GLY 55 LYS 56 THR 57 LEU 58 GLY 59 GLU 60 CYS 61 GLY 62 PHE 63 THR 64 SER 65 GLN 66 THR 67 ALA 68 ARG 69 PRO 70 GLN 71 ALA 72 PRO 73 ALA 74 THR 75 VAL 76 GLY 77 LEU 78 ALA 79 PHE 80 ARG 81 ALA 82 ASP 83 ASP 84 THR 85 PHE 86 GLU 87 ALA 88 LEU 89 CYS 90 ILE 91 GLU 92 PRO 93 PHE 94 SER 95 SER 96 PRO 97 PRO 98 GLU 99 LEU 100 PRO 101 ASP 102 VAL 103 MET 104 LYS 105 PRO 106 GLN 107 ASP 108 SER 109 GLY 110 SER 111 SER 112 ALA 113 ASN 114 GLU 115 GLN 116 ALA 117 VAL 118 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 15606 elonginB 100.00 118 100.00 100.00 1.45e-79 PDB 1LM8 "Structure Of A Hif-1a-Pvhl-Elonginb-Elonginc Complex" 100.00 118 100.00 100.00 1.45e-79 PDB 1LQB "Crystal Structure Of A Hydroxylated Hif-1 Alpha Peptide Bound To The PvhlELONGIN-CELONGIN-B Complex" 100.00 118 100.00 100.00 1.45e-79 PDB 1VCB "The Vhl-Elonginc-Elonginb Structure" 100.00 118 100.00 100.00 1.45e-79 PDB 2C9W "Crystal Structure Of Socs-2 In Complex With Elongin-B And Elongin-C At 1.9a Resolution" 100.00 118 100.00 100.00 1.45e-79 PDB 2FNJ "Crystal Structure Of A B30.2SPRY DOMAIN-Containing Protein Gustavus In Complex With Elongin B And Elongin C" 100.00 118 97.46 98.31 1.90e-76 PDB 2IZV "Crystal Structure Of Socs-4 In Complex With Elongin-B And Elongin-C At 2.55a Resolution" 100.00 118 100.00 100.00 1.45e-79 PDB 2JZ3 "Socs Box Elonginbc Ternary Complex" 100.00 118 100.00 100.00 1.45e-79 PDB 2MA9 "Hiv-1 Vif Socs-box And Elongin Bc Solution Structure" 100.00 118 100.00 100.00 1.45e-79 PDB 3DCG "Crystal Structure Of The Hiv Vif Bc-Box In Complex With Human Elonginb And Elonginc" 100.00 118 100.00 100.00 1.45e-79 PDB 3ZKJ "Crystal Structure Of Ankyrin Repeat And Socs Box-containing Protein 9 (asb9) In Complex With Elonginb And Elonginc" 100.00 118 100.00 100.00 1.45e-79 PDB 3ZNG "Ankyrin Repeat And Socs-box Protein 9 (asb9) In Complex With Elonginb And Elonginc" 100.00 118 100.00 100.00 1.45e-79 PDB 3ZRC "Pvhl54-213-Elob-Eloc Complex (4r)-4-Hydroxy-1-[(3-Methylisoxazol-5- Yl)acetyl]-N-[4-(1,3-Oxazol-5-Yl)benzyl]-L-Prolinamide Boun" 100.00 118 100.00 100.00 1.45e-79 PDB 3ZRF "Pvhl54-213-Elob-Eloc Complex_apo" 100.00 118 100.00 100.00 1.45e-79 PDB 3ZTC "Pvhl54-213-Elob-Eloc Complex _ (2s,4r)-N-((1,1'-Biphenyl)-4- Ylmethyl)-4-Hydroxy-1-(2-(3-Methylisoxazol-5-Yl)acetyl) Pyrrolidin" 100.00 118 100.00 100.00 1.45e-79 PDB 3ZTD "Pvhl54-213-Elob-Eloc Complex _ Methyl 4-(((2s,4r)-4-Hydroxy- 1-(2-(3-Methylisoxazol-5-Yl)acetyl)pyrrolidine-2- Carboxamido)meth" 100.00 118 100.00 100.00 1.45e-79 PDB 3ZUN "Pvhl54-213-Elob-Eloc Complex_(2s,4r)-4-Hydroxy-1-(2-(3- Methylisoxazol-5-Yl)acetyl)-N-(4-Nitrobenzyl)pyrrolidine-2- Carboxamide" 100.00 118 100.00 100.00 1.45e-79 PDB 4AJY "Von Hippel-Lindau Protein-Elonginb-Elonginc Complex, Bound To Hif1- Alpha Peptide" 100.00 118 100.00 100.00 1.45e-79 PDB 4AWJ "Pvhl:elob:eloc Complex, In Complex With Capped Hydroxyproline" 88.14 104 98.08 98.08 6.95e-66 PDB 4B95 "Pvhl-Elob-Elob-Elocc Complex_(2s,4r)-1-(2-Chlorophenyl)carbonyl-N-[ (4-Chlorophenyl)methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamid" 100.00 118 100.00 100.00 1.45e-79 PDB 4B9K "Pvhl-elob-eloc Complex_(2s,4r)-1-(3-amino-2-methylbenzoyl)-4- Hydroxy-n-(4-(4-methylthiazol-5-yl)benzyl) Pyrrolidine-2-carboxam" 88.14 104 98.08 98.08 6.95e-66 PDB 4BKS "Von Hippel Lindau Protein:elonginb:elonginc Complex, In Complex With (2s,4r)-1-ethanoyl-n-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4" 88.14 104 100.00 100.00 1.23e-68 PDB 4BKT "Von Hippel Lindau Protein:elonginb:elonginc Complex, In Complex With (2s,4r)-n-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-" 88.14 104 99.04 99.04 4.08e-67 PDB 4JGH "Structure Of The Socs2-elongin Bc Complex Bound To An N-terminal Fragment Of Cullin5" 100.00 118 97.46 98.31 1.90e-76 PDB 4N9F "Crystal Structure Of The Vif-cbfbeta-cul5-elob-eloc Pentameric Complex" 86.44 102 100.00 100.00 7.31e-67 PDB 4W9C "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(oxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (" 88.14 104 98.08 98.08 6.95e-66 PDB 4W9D "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(4-methyloxazol-5-yl)benzyl)pyrrolidine-2-carbo" 88.14 104 98.08 98.08 6.95e-66 PDB 4W9E "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide " 88.14 104 98.08 98.08 6.95e-66 PDB 4W9F "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carb" 88.14 104 99.04 99.04 4.08e-67 PDB 4W9G "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(3-methyl-4-(thiazol-5-yl)benzyl)pyrrolidine-2-car" 88.14 104 98.08 98.08 6.95e-66 PDB 4W9H "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-acetamido-3,3- Dimethylbutanoyl)-4-hydroxy-n-(4-(4-methylthiazol-5-yl)benzyl) P" 88.14 104 98.08 98.08 6.95e-66 PDB 4W9I "Pvhl:elob:eloc In Complex With (2s,4r)-1-((2s,4r)-1-acetyl-4- Hydroxypyrrolidine-2-carbonyl)-4-hydroxy-n-(4-(4-methylthiazol-5-" 88.14 104 98.08 98.08 6.95e-66 PDB 4W9J "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-((s)-2-acetamido-4- Methylpentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-n-(4-(4-" 88.14 104 98.08 98.08 6.95e-66 PDB 4W9K "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-((s)-2-acetamido-3- Phenylpropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-n-(4-(4-" 88.14 104 98.08 98.08 6.95e-66 PDB 4W9L "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-((s)-2-acetamido-3,3- Dimethylbutanamido)-3,3-dimethylbutanoyl)-4-hydroxy-n-(4-" 88.14 104 98.08 98.08 6.95e-66 DBJ BAB21946 "unnamed protein product [Mus musculus]" 100.00 118 97.46 98.31 1.90e-76 DBJ BAB22417 "unnamed protein product [Mus musculus]" 100.00 118 97.46 98.31 1.90e-76 DBJ BAB22684 "unnamed protein product [Mus musculus]" 100.00 118 97.46 98.31 1.90e-76 DBJ BAB25690 "unnamed protein product [Mus musculus]" 100.00 118 97.46 98.31 1.90e-76 DBJ BAB25727 "unnamed protein product [Mus musculus]" 100.00 118 97.46 98.31 1.90e-76 GB AAA75522 "RNA polymerase II transcription factor SIII p18 subunit [Homo sapiens]" 100.00 118 100.00 100.00 1.45e-79 GB AAA80968 "RNA polymerase II transcription factor SIII p18 subunit [Rattus norvegicus]" 100.00 118 97.46 98.31 1.90e-76 GB AAC08452 "elongin B [Homo sapiens]" 61.02 72 100.00 100.00 4.13e-43 GB AAH13306 "Transcription elongation factor B (SIII), polypeptide 2 (18kDa, elongin B) [Homo sapiens]" 100.00 118 100.00 100.00 1.45e-79 GB AAH51927 "Transcription elongation factor B (SIII), polypeptide 2 [Mus musculus]" 100.00 118 97.46 98.31 1.90e-76 PRF 2119399A "elongin B" 100.00 118 100.00 100.00 1.45e-79 REF NP_001029972 "transcription elongation factor B polypeptide 2 [Bos taurus]" 100.00 118 97.46 98.31 1.34e-76 REF NP_009039 "transcription elongation factor B polypeptide 2 isoform a [Homo sapiens]" 100.00 118 100.00 100.00 1.45e-79 REF NP_080581 "transcription elongation factor B polypeptide 2 [Mus musculus]" 100.00 118 97.46 98.31 1.90e-76 REF NP_112391 "transcription elongation factor B polypeptide 2 [Rattus norvegicus]" 100.00 118 97.46 98.31 1.90e-76 REF NP_996896 "transcription elongation factor B polypeptide 2 isoform b [Homo sapiens]" 100.00 161 99.15 99.15 1.42e-78 SP P62869 "RecName: Full=Transcription elongation factor B polypeptide 2; AltName: Full=Elongin 18 kDa subunit; AltName: Full=Elongin-B; S" 100.00 118 97.46 98.31 1.90e-76 SP P62870 "RecName: Full=Transcription elongation factor B polypeptide 2; AltName: Full=Elongin 18 kDa subunit; AltName: Full=Elongin-B; S" 100.00 118 97.46 98.31 1.90e-76 SP Q15370 "RecName: Full=Transcription elongation factor B polypeptide 2; AltName: Full=Elongin 18 kDa subunit; AltName: Full=Elongin-B; S" 100.00 118 100.00 100.00 1.45e-79 TPG DAA15620 "TPA: elongin B [Bos taurus]" 100.00 118 97.46 98.31 1.34e-76 stop_ save_ save_Elongin_C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Elongin_C _Molecular_mass 10217.753 _Mol_thiol_state 'all free' _Details . _Residue_count 91 _Mol_residue_sequence ; VKLISSDGHEFIVKREHALT SGTIKAMLSGPGQFAENETN EVNFREIPSHVLSKVCMYFT YKVRYTNSSTEIPEFPIAPE IALELLMAANF ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 LYS 3 LEU 4 ILE 5 SER 6 SER 7 ASP 8 GLY 9 HIS 10 GLU 11 PHE 12 ILE 13 VAL 14 LYS 15 ARG 16 GLU 17 HIS 18 ALA 19 LEU 20 THR 21 SER 22 GLY 23 THR 24 ILE 25 LYS 26 ALA 27 MET 28 LEU 29 SER 30 GLY 31 PRO 32 GLY 33 GLN 34 PHE 35 ALA 36 GLU 37 ASN 38 GLU 39 THR 40 ASN 41 GLU 42 VAL 43 ASN 44 PHE 45 ARG 46 GLU 47 ILE 48 PRO 49 SER 50 HIS 51 VAL 52 LEU 53 SER 54 LYS 55 VAL 56 CYS 57 MET 58 TYR 59 PHE 60 THR 61 TYR 62 LYS 63 VAL 64 ARG 65 TYR 66 THR 67 ASN 68 SER 69 SER 70 THR 71 GLU 72 ILE 73 PRO 74 GLU 75 PHE 76 PRO 77 ILE 78 ALA 79 PRO 80 GLU 81 ILE 82 ALA 83 LEU 84 GLU 85 LEU 86 LEU 87 MET 88 ALA 89 ALA 90 ASN 91 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 15606 elonginC 100.00 96 100.00 100.00 4.06e-59 PDB 1LM8 "Structure Of A Hif-1a-Pvhl-Elonginb-Elonginc Complex" 100.00 96 100.00 100.00 4.06e-59 PDB 1LQB "Crystal Structure Of A Hydroxylated Hif-1 Alpha Peptide Bound To The PvhlELONGIN-CELONGIN-B Complex" 100.00 96 100.00 100.00 4.06e-59 PDB 1VCB "The Vhl-Elonginc-Elonginb Structure" 100.00 112 100.00 100.00 8.96e-59 PDB 2C9W "Crystal Structure Of Socs-2 In Complex With Elongin-B And Elongin-C At 1.9a Resolution" 100.00 97 100.00 100.00 3.84e-59 PDB 2FNJ "Crystal Structure Of A B30.2SPRY DOMAIN-Containing Protein Gustavus In Complex With Elongin B And Elongin C" 100.00 96 100.00 100.00 4.06e-59 PDB 2IZV "Crystal Structure Of Socs-4 In Complex With Elongin-B And Elongin-C At 2.55a Resolution" 100.00 97 100.00 100.00 3.84e-59 PDB 2JZ3 "Socs Box Elonginbc Ternary Complex" 100.00 96 100.00 100.00 4.06e-59 PDB 2MA9 "Hiv-1 Vif Socs-box And Elongin Bc Solution Structure" 100.00 91 100.00 100.00 3.04e-59 PDB 3DCG "Crystal Structure Of The Hiv Vif Bc-Box In Complex With Human Elonginb And Elonginc" 100.00 97 100.00 100.00 3.84e-59 PDB 3ZKJ "Crystal Structure Of Ankyrin Repeat And Socs Box-containing Protein 9 (asb9) In Complex With Elonginb And Elonginc" 100.00 96 100.00 100.00 4.06e-59 PDB 3ZNG "Ankyrin Repeat And Socs-box Protein 9 (asb9) In Complex With Elonginb And Elonginc" 100.00 97 100.00 100.00 3.84e-59 PDB 3ZRC "Pvhl54-213-Elob-Eloc Complex (4r)-4-Hydroxy-1-[(3-Methylisoxazol-5- Yl)acetyl]-N-[4-(1,3-Oxazol-5-Yl)benzyl]-L-Prolinamide Boun" 100.00 97 100.00 100.00 3.84e-59 PDB 3ZRF "Pvhl54-213-Elob-Eloc Complex_apo" 100.00 97 100.00 100.00 3.84e-59 PDB 3ZTC "Pvhl54-213-Elob-Eloc Complex _ (2s,4r)-N-((1,1'-Biphenyl)-4- Ylmethyl)-4-Hydroxy-1-(2-(3-Methylisoxazol-5-Yl)acetyl) Pyrrolidin" 100.00 97 100.00 100.00 3.84e-59 PDB 3ZTD "Pvhl54-213-Elob-Eloc Complex _ Methyl 4-(((2s,4r)-4-Hydroxy- 1-(2-(3-Methylisoxazol-5-Yl)acetyl)pyrrolidine-2- Carboxamido)meth" 100.00 97 100.00 100.00 3.84e-59 PDB 3ZUN "Pvhl54-213-Elob-Eloc Complex_(2s,4r)-4-Hydroxy-1-(2-(3- Methylisoxazol-5-Yl)acetyl)-N-(4-Nitrobenzyl)pyrrolidine-2- Carboxamide" 100.00 97 100.00 100.00 3.84e-59 PDB 4AJY "Von Hippel-Lindau Protein-Elonginb-Elonginc Complex, Bound To Hif1- Alpha Peptide" 100.00 97 100.00 100.00 3.84e-59 PDB 4AWJ "Pvhl:elob:eloc Complex, In Complex With Capped Hydroxyproline" 100.00 97 100.00 100.00 3.84e-59 PDB 4B95 "Pvhl-Elob-Elob-Elocc Complex_(2s,4r)-1-(2-Chlorophenyl)carbonyl-N-[ (4-Chlorophenyl)methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamid" 100.00 97 100.00 100.00 3.84e-59 PDB 4B9K "Pvhl-elob-eloc Complex_(2s,4r)-1-(3-amino-2-methylbenzoyl)-4- Hydroxy-n-(4-(4-methylthiazol-5-yl)benzyl) Pyrrolidine-2-carboxam" 100.00 97 100.00 100.00 2.46e-59 PDB 4BKS "Von Hippel Lindau Protein:elonginb:elonginc Complex, In Complex With (2s,4r)-1-ethanoyl-n-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4" 100.00 97 100.00 100.00 3.84e-59 PDB 4BKT "Von Hippel Lindau Protein:elonginb:elonginc Complex, In Complex With (2s,4r)-n-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-" 100.00 97 100.00 100.00 3.84e-59 PDB 4JGH "Structure Of The Socs2-elongin Bc Complex Bound To An N-terminal Fragment Of Cullin5" 100.00 96 98.90 98.90 3.92e-58 PDB 4N9F "Crystal Structure Of The Vif-cbfbeta-cul5-elob-eloc Pentameric Complex" 100.00 96 100.00 100.00 4.06e-59 PDB 4W9C "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(oxazol-5-yl)benzyl)pyrrolidine-2-carboxamide (" 100.00 97 100.00 100.00 3.84e-59 PDB 4W9D "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(4-methyloxazol-5-yl)benzyl)pyrrolidine-2-carbo" 100.00 97 100.00 100.00 3.84e-59 PDB 4W9E "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide " 100.00 97 100.00 100.00 3.84e-59 PDB 4W9F "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carb" 100.00 97 100.00 100.00 2.46e-59 PDB 4W9G "Pvhl:elob:eloc In Complex With (2s,4r)-1-(3,3-dimethylbutanoyl)-4- Hydroxy-n-(3-methyl-4-(thiazol-5-yl)benzyl)pyrrolidine-2-car" 100.00 97 100.00 100.00 3.84e-59 PDB 4W9H "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-acetamido-3,3- Dimethylbutanoyl)-4-hydroxy-n-(4-(4-methylthiazol-5-yl)benzyl) P" 100.00 97 100.00 100.00 2.46e-59 PDB 4W9I "Pvhl:elob:eloc In Complex With (2s,4r)-1-((2s,4r)-1-acetyl-4- Hydroxypyrrolidine-2-carbonyl)-4-hydroxy-n-(4-(4-methylthiazol-5-" 100.00 97 100.00 100.00 3.84e-59 PDB 4W9J "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-((s)-2-acetamido-4- Methylpentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-n-(4-(4-" 100.00 97 100.00 100.00 3.84e-59 PDB 4W9K "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-((s)-2-acetamido-3- Phenylpropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-n-(4-(4-" 100.00 97 100.00 100.00 3.84e-59 PDB 4W9L "Pvhl:elob:eloc In Complex With (2s,4r)-1-((s)-2-((s)-2-acetamido-3,3- Dimethylbutanamido)-3,3-dimethylbutanoyl)-4-hydroxy-n-(4-" 100.00 97 100.00 100.00 3.84e-59 DBJ BAB27825 "unnamed protein product [Mus musculus]" 100.00 112 100.00 100.00 8.96e-59 DBJ BAB27939 "unnamed protein product [Mus musculus]" 100.00 112 100.00 100.00 8.96e-59 DBJ BAB28546 "unnamed protein product [Mus musculus]" 100.00 112 100.00 100.00 8.96e-59 DBJ BAB28641 "unnamed protein product [Mus musculus]" 100.00 112 100.00 100.00 8.96e-59 DBJ BAC30437 "unnamed protein product [Mus musculus]" 100.00 112 100.00 100.00 8.96e-59 EMBL CAG32006 "hypothetical protein RCJMB04_15n2 [Gallus gallus]" 100.00 112 100.00 100.00 8.96e-59 EMBL CAJ81641 "transcription elongation factor B (SIII), polypeptide 1 (15kDa, elongin C) [Xenopus (Silurana) tropicalis]" 100.00 112 100.00 100.00 8.96e-59 EMBL CBN81906 "Transcription elongation factor B polypeptide 1 [Dicentrarchus labrax]" 100.00 112 100.00 100.00 9.36e-59 EMBL CDQ94726 "unnamed protein product, partial [Oncorhynchus mykiss]" 100.00 167 100.00 100.00 5.75e-58 EMBL CDQ97243 "unnamed protein product [Oncorhynchus mykiss]" 100.00 96 100.00 100.00 4.06e-59 GB AAA41109 "elongation factor SIII p15 subunit [Rattus norvegicus]" 100.00 112 100.00 100.00 8.96e-59 GB AAA67650 "RNA polymerase II elongation factor SIII, p15 subunit [Homo sapiens]" 100.00 112 100.00 100.00 8.96e-59 GB AAH09104 "Transcription elongation factor B (SIII), polypeptide 1 [Mus musculus]" 100.00 112 100.00 100.00 8.96e-59 GB AAH13809 "Transcription elongation factor B (SIII), polypeptide 1 (15kDa, elongin C) [Homo sapiens]" 100.00 112 100.00 100.00 8.96e-59 GB AAH28545 "Transcription elongation factor B (SIII), polypeptide 1 [Mus musculus]" 100.00 112 100.00 100.00 8.96e-59 PRF 2119399B "elongin C" 100.00 112 100.00 100.00 8.96e-59 REF NP_001002440 "transcription elongation factor B polypeptide 1 [Danio rerio]" 100.00 112 100.00 100.00 7.20e-59 REF NP_001004673 "transcription elongation factor B polypeptide 1 [Danio rerio]" 100.00 113 100.00 100.00 9.75e-59 REF NP_001007889 "transcription elongation factor B polypeptide 1 [Gallus gallus]" 100.00 112 100.00 100.00 8.96e-59 REF NP_001016420 "transcription elongation factor B (SIII), polypeptide 1 (15kDa, elongin C) [Xenopus (Silurana) tropicalis]" 100.00 112 100.00 100.00 8.96e-59 REF NP_001039958 "transcription elongation factor B polypeptide 1 [Bos taurus]" 100.00 112 100.00 100.00 8.96e-59 SP P83940 "RecName: Full=Transcription elongation factor B polypeptide 1; AltName: Full=Elongin 15 kDa subunit; AltName: Full=Elongin-C; S" 100.00 112 100.00 100.00 8.96e-59 SP P83941 "RecName: Full=Transcription elongation factor B polypeptide 1; AltName: Full=Elongin 15 kDa subunit; AltName: Full=Elongin-C; S" 100.00 112 100.00 100.00 8.96e-59 SP Q15369 "RecName: Full=Transcription elongation factor B polypeptide 1; AltName: Full=Elongin 15 kDa subunit; AltName: Full=Elongin-C; S" 100.00 112 100.00 100.00 8.96e-59 SP Q2KII4 "RecName: Full=Transcription elongation factor B polypeptide 1; AltName: Full=Elongin 15 kDa subunit; AltName: Full=Elongin-C; S" 100.00 112 100.00 100.00 8.96e-59 TPG DAA22672 "TPA: transcription elongation factor B polypeptide 1 [Bos taurus]" 100.00 112 100.00 100.00 8.96e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Vif_SOCS HIV-1 11676 Viruses . Lentivirus 'Human immunodeficiency virus 1' $Elongin_B Human 9606 Eukaryota Metazoa Homo sapiens $Elongin_C Human 9606 Eukaryota Metazoa Homo sapiens 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 $Vif_SOCS 'recombinant technology' . Escherichia coli . pET30 $Elongin_B 'recombinant technology' . Escherichia coli . pETDUET $Elongin_C 'recombinant technology' . Escherichia coli . pETDUET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'labeled SOCS in the presence of unlabeled EloBC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Vif_SOCS 0.2 mM '[U-99% 13C; U-99% 15N]' $Elongin_B 0.2 mM 'natural abundance' $Elongin_C 0.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Na-phosphate buffer' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'labeled EloBC in the presence of unlabeled SOCS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Vif_SOCS 0.2 mM 'natural abundance' $Elongin_B 0.2 mM '[U-99% 13C; U-99% 15N]' $Elongin_C 0.2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Na-phosphate buffer' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '100% Deuterated labeled EloBC in the presence of unlabeled SOCS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Vif_SOCS 0.2 mM 'natural abundance' $Elongin_B 0.2 mM '[U-99% 13C; U-99% 15N]' $Elongin_C 0.2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Na-phosphate buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 5.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version . loop_ _Vendor _Address _Electronic_address 'Alexandre Bonvin' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCACO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $sample_3 save_ save_3D_HNHA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 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' 50 . mM pH 7.0 . 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 external indirect . . . 0.25144952 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.00000000 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.10132905 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCA' '3D HNHA' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 HIS HA H 4.430 0.02 1 2 1 1 HIS CA C 57.080 0.15 1 3 1 1 HIS CB C 30.770 0.15 1 4 2 2 ASN CB C 32.970 0.15 1 5 3 3 LYS H H 8.230 0.02 1 6 3 3 LYS HA H 4.140 0.02 1 7 3 3 LYS CA C 56.310 0.15 1 8 3 3 LYS CB C 30.540 0.15 1 9 3 3 LYS N N 120.980 0.2 1 10 4 4 VAL H H 8.150 0.02 1 11 4 4 VAL HA H 3.980 0.02 1 12 4 4 VAL CA C 62.610 0.15 1 13 4 4 VAL CB C 33.020 0.15 1 14 4 4 VAL N N 121.200 0.2 1 15 5 5 GLY H H 8.380 0.02 1 16 5 5 GLY HA2 H 4.000 0.02 2 17 5 5 GLY HA3 H 4.000 0.02 2 18 5 5 GLY CA C 44.990 0.15 1 19 5 5 GLY N N 112.470 0.2 1 20 6 6 SER H H 8.190 0.02 1 21 6 6 SER HA H 4.470 0.02 1 22 6 6 SER CA C 58.270 0.15 1 23 6 6 SER CB C 64.320 0.15 1 24 6 6 SER N N 115.710 0.2 1 25 7 7 LEU H H 8.030 0.02 1 26 7 7 LEU HA H 4.200 0.02 1 27 7 7 LEU CA C 55.340 0.15 1 28 7 7 LEU CB C 42.650 0.15 1 29 7 7 LEU N N 122.870 0.2 1 30 8 8 GLN H H 8.270 0.02 1 31 8 8 GLN HA H 4.230 0.02 1 32 8 8 GLN CA C 56.390 0.15 1 33 8 8 GLN CB C 29.400 0.15 1 34 8 8 GLN N N 120.070 0.2 1 35 9 9 TYR CB C 33.060 0.15 1 36 10 10 LEU H H 8.290 0.02 1 37 10 10 LEU HA H 4.590 0.02 1 38 10 10 LEU CA C 55.550 0.15 1 39 10 10 LEU CB C 42.190 0.15 1 40 10 10 LEU N N 123.240 0.2 1 41 11 11 ALA H H 8.040 0.02 1 42 11 11 ALA HA H 4.260 0.02 1 43 11 11 ALA CA C 52.610 0.15 1 44 11 11 ALA CB C 19.000 0.15 1 45 11 11 ALA N N 123.710 0.2 1 46 12 12 LEU H H 7.950 0.02 1 47 12 12 LEU HA H 4.250 0.02 1 48 12 12 LEU CA C 55.470 0.15 1 49 12 12 LEU CB C 42.440 0.15 1 50 12 12 LEU N N 120.350 0.2 1 51 13 13 ALA H H 8.080 0.02 1 52 13 13 ALA HA H 4.200 0.02 1 53 13 13 ALA CA C 52.730 0.15 1 54 13 13 ALA CB C 19.030 0.15 1 55 13 13 ALA N N 123.150 0.2 1 56 14 14 ALA H H 7.910 0.02 1 57 14 14 ALA HA H 4.280 0.02 1 58 14 14 ALA CA C 52.310 0.15 1 59 14 14 ALA CB C 19.290 0.15 1 60 14 14 ALA N N 120.980 0.2 1 61 15 15 LEU H H 7.930 0.02 1 62 15 15 LEU HA H 4.320 0.02 1 63 15 15 LEU CA C 54.920 0.15 1 64 15 15 LEU CB C 42.680 0.15 1 65 15 15 LEU N N 119.930 0.2 1 66 16 16 ILE H H 7.890 0.02 1 67 16 16 ILE HA H 4.170 0.02 1 68 16 16 ILE CA C 60.460 0.15 1 69 16 16 ILE CB C 38.880 0.15 1 70 16 16 ILE N N 120.950 0.2 1 71 17 17 LYS H H 8.290 0.02 1 72 17 17 LYS HA H 4.620 0.02 1 73 17 17 LYS CA C 54.060 0.15 1 74 17 17 LYS CB C 33.020 0.15 1 75 17 17 LYS N N 126.800 0.2 1 76 18 18 PRO HA H 4.470 0.02 1 77 18 18 PRO CA C 62.240 0.15 1 78 18 18 PRO CB C 32.290 0.15 1 79 19 19 LYS H H 8.280 0.02 1 80 19 19 LYS HA H 4.600 0.02 1 81 19 19 LYS CA C 52.670 0.15 1 82 19 19 LYS CB C 41.780 0.15 1 83 19 19 LYS N N 123.270 0.2 1 84 20 20 GLN HA H 4.240 0.02 1 85 20 20 GLN CA C 61.790 0.15 1 86 20 20 GLN CB C 30.590 0.15 1 87 21 21 ILE H H 8.340 0.02 1 88 21 21 ILE HA H 4.260 0.02 1 89 21 21 ILE CA C 56.170 0.15 1 90 21 21 ILE N N 122.790 0.2 1 91 22 22 LYS H H 8.330 0.02 1 92 22 22 LYS HA H 4.810 0.02 1 93 22 22 LYS N N 124.810 0.2 1 94 23 23 PRO HA H 4.700 0.02 1 95 23 23 PRO CA C 61.150 0.15 1 96 23 23 PRO CB C 31.220 0.15 1 97 24 24 PRO HA H 4.400 0.02 1 98 24 24 PRO CA C 59.110 0.15 1 99 25 25 LEU H H 8.400 0.02 1 100 25 25 LEU HA H 4.310 0.02 1 101 25 25 LEU CA C 55.960 0.15 1 102 25 25 LEU CB C 32.940 0.15 1 103 25 25 LEU N N 121.710 0.2 1 104 26 26 PRO HA H 4.440 0.02 1 105 26 26 PRO CA C 62.730 0.15 1 106 26 26 PRO CB C 32.410 0.15 1 107 27 27 SER H H 8.340 0.02 1 108 27 27 SER HA H 4.440 0.02 1 109 27 27 SER CA C 58.020 0.15 1 110 27 27 SER CB C 64.150 0.15 1 111 27 27 SER N N 115.780 0.2 1 112 28 28 VAL H H 8.120 0.02 1 113 28 28 VAL HA H 4.140 0.02 1 114 28 28 VAL CA C 62.160 0.15 1 115 28 28 VAL CB C 32.930 0.15 1 116 28 28 VAL N N 121.980 0.2 1 117 29 29 ARG HA H 4.330 0.02 1 118 29 29 ARG CA C 56.100 0.15 1 119 29 29 ARG CB C 31.130 0.15 1 120 30 30 LYS H H 7.820 0.02 1 121 30 30 LYS HA H 4.650 0.02 1 122 30 30 LYS CA C 56.860 0.15 1 123 30 30 LYS CB C 29.500 0.15 1 124 30 30 LYS N N 112.500 0.2 1 125 31 31 LEU H H 8.090 0.02 1 126 31 31 LEU HA H 4.610 0.02 1 127 31 31 LEU CA C 52.900 0.15 1 128 31 31 LEU CB C 38.860 0.15 1 129 31 31 LEU N N 119.340 0.2 1 130 32 32 THR H H 8.030 0.02 1 131 32 32 THR HA H 4.330 0.02 1 132 32 32 THR CA C 61.510 0.15 1 133 32 32 THR CB C 69.990 0.15 1 134 32 32 THR N N 114.030 0.2 1 135 33 33 GLU H H 8.360 0.02 1 136 33 33 GLU HA H 5.030 0.02 1 137 33 33 GLU CA C 55.710 0.15 1 138 33 33 GLU CB C 30.860 0.15 1 139 33 33 GLU N N 123.520 0.2 1 140 34 34 ASP HA H 4.480 0.02 1 141 34 34 ASP CA C 58.420 0.15 1 142 34 34 ASP CB C 38.800 0.15 1 143 35 35 ARG H H 8.030 0.02 1 144 35 35 ARG HA H 4.470 0.02 1 145 35 35 ARG CA C 56.980 0.15 1 146 35 35 ARG CB C 29.500 0.15 1 147 35 35 ARG N N 120.190 0.2 1 148 36 36 TRP H H 8.100 0.02 1 149 36 36 TRP HA H 4.680 0.02 1 150 36 36 TRP CA C 57.090 0.15 1 151 36 36 TRP CB C 29.690 0.15 1 152 36 36 TRP N N 120.960 0.2 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACO' '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HNHA' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 ASP H H 8.690 0.02 1 2 2 2 ASP C C 174.770 0.15 1 3 2 2 ASP CA C 54.650 0.15 1 4 2 2 ASP CB C 43.590 0.15 1 5 2 2 ASP N N 119.580 0.2 1 6 3 3 VAL H H 8.510 0.02 1 7 3 3 VAL C C 172.580 0.15 1 8 3 3 VAL CA C 59.350 0.15 1 9 3 3 VAL N N 115.870 0.2 1 10 4 4 PHE C C 173.610 0.15 1 11 4 4 PHE CA C 58.450 0.15 1 12 5 5 LEU H H 8.630 0.02 1 13 5 5 LEU C C 176.280 0.15 1 14 5 5 LEU CA C 52.990 0.15 1 15 5 5 LEU N N 121.430 0.2 1 16 6 6 MET H H 8.770 0.02 1 17 6 6 MET C C 173.990 0.15 1 18 6 6 MET CA C 54.100 0.15 1 19 6 6 MET CB C 36.340 0.15 1 20 6 6 MET N N 120.010 0.2 1 21 7 7 ILE H H 9.550 0.02 1 22 7 7 ILE C C 175.670 0.15 1 23 7 7 ILE CA C 59.700 0.15 1 24 7 7 ILE N N 126.360 0.2 1 25 8 8 ARG H H 9.000 0.02 1 26 8 8 ARG C C 172.720 0.15 1 27 8 8 ARG CA C 55.430 0.15 1 28 8 8 ARG N N 126.240 0.2 1 29 9 9 ARG C C 175.050 0.15 1 30 9 9 ARG CA C 55.690 0.15 1 31 9 9 ARG CB C 34.350 0.15 1 32 10 10 HIS H H 9.990 0.02 1 33 10 10 HIS C C 175.340 0.15 1 34 10 10 HIS CA C 57.830 0.15 1 35 10 10 HIS N N 126.210 0.2 1 36 11 11 LYS H H 8.640 0.02 1 37 11 11 LYS HA H 4.350 0.02 1 38 11 11 LYS C C 173.420 0.15 1 39 11 11 LYS CA C 56.370 0.15 1 40 11 11 LYS CB C 32.140 0.15 1 41 11 11 LYS N N 127.000 0.2 1 42 12 12 THR H H 8.990 0.02 1 43 12 12 THR C C 173.310 0.15 1 44 12 12 THR CA C 63.300 0.15 1 45 12 12 THR CB C 72.340 0.15 1 46 12 12 THR N N 120.280 0.2 1 47 13 13 THR H H 8.870 0.02 1 48 13 13 THR C C 172.570 0.15 1 49 13 13 THR CA C 62.730 0.15 1 50 13 13 THR N N 126.140 0.2 1 51 14 14 ILE H H 9.580 0.02 1 52 14 14 ILE CA C 59.610 0.15 1 53 14 14 ILE CB C 42.240 0.15 1 54 14 14 ILE N N 127.570 0.2 1 55 15 15 PHE H H 9.100 0.02 1 56 15 15 PHE C C 175.270 0.15 1 57 15 15 PHE CA C 57.800 0.15 1 58 15 15 PHE N N 128.550 0.2 1 59 16 16 THR H H 8.570 0.02 1 60 16 16 THR CA C 61.200 0.15 1 61 16 16 THR N N 118.610 0.2 1 62 17 17 ASP C C 174.510 0.15 1 63 18 18 ALA H H 8.480 0.02 1 64 18 18 ALA C C 175.840 0.15 1 65 18 18 ALA CA C 56.970 0.15 1 66 18 18 ALA N N 119.610 0.2 1 67 20 20 GLU H H 9.050 0.02 1 68 20 20 GLU C C 175.960 0.15 1 69 20 20 GLU CA C 59.820 0.15 1 70 20 20 GLU CB C 30.640 0.15 1 71 20 20 GLU N N 122.270 0.2 1 72 21 21 SER H H 7.350 0.02 1 73 21 21 SER C C 174.700 0.15 1 74 21 21 SER CA C 57.580 0.15 1 75 21 21 SER N N 105.470 0.2 1 76 22 22 SER H H 7.830 0.02 1 77 22 22 SER HA H 4.050 0.02 1 78 22 22 SER C C 172.800 0.15 1 79 22 22 SER CA C 59.120 0.15 1 80 22 22 SER N N 121.380 0.2 1 81 23 23 THR H H 8.670 0.02 1 82 23 23 THR C C 176.060 0.15 1 83 23 23 THR CA C 60.080 0.15 1 84 23 23 THR CB C 72.330 0.15 1 85 23 23 THR N N 111.700 0.2 1 86 24 24 VAL H H 8.390 0.02 1 87 24 24 VAL C C 178.000 0.15 1 88 24 24 VAL CA C 66.450 0.15 1 89 24 24 VAL N N 123.310 0.2 1 90 25 25 PHE H H 8.690 0.02 1 91 25 25 PHE CA C 62.340 0.15 1 92 25 25 PHE N N 120.250 0.2 1 93 26 26 GLU H H 7.830 0.02 1 94 26 26 GLU HA H 4.370 0.02 1 95 26 26 GLU CA C 59.550 0.15 1 96 26 26 GLU N N 117.450 0.2 1 97 27 27 LEU H H 7.880 0.02 1 98 27 27 LEU CA C 57.110 0.15 1 99 27 27 LEU N N 122.040 0.2 1 100 29 29 ARG C C 179.120 0.15 1 101 29 29 ARG CA C 58.390 0.15 1 102 29 29 ARG CB C 29.270 0.15 1 103 30 30 ILE H H 7.540 0.02 1 104 30 30 ILE HA H 4.050 0.02 1 105 30 30 ILE C C 178.760 0.15 1 106 30 30 ILE CA C 64.370 0.15 1 107 30 30 ILE CB C 42.040 0.15 1 108 30 30 ILE N N 123.950 0.2 1 109 31 31 VAL H H 7.930 0.02 1 110 31 31 VAL C C 177.710 0.15 1 111 31 31 VAL CA C 66.830 0.15 1 112 31 31 VAL N N 120.780 0.2 1 113 32 32 GLU H H 8.750 0.02 1 114 32 32 GLU HA H 4.110 0.02 1 115 32 32 GLU C C 178.490 0.15 1 116 32 32 GLU CA C 59.210 0.15 1 117 32 32 GLU CB C 34.260 0.15 1 118 32 32 GLU N N 123.250 0.2 1 119 33 33 GLY H H 7.570 0.02 1 120 33 33 GLY HA2 H 3.600 0.02 2 121 33 33 GLY HA3 H 3.600 0.02 2 122 33 33 GLY C C 173.410 0.15 1 123 33 33 GLY CA C 46.330 0.15 1 124 33 33 GLY N N 105.650 0.2 1 125 34 34 ILE H H 7.210 0.02 1 126 34 34 ILE C C 176.270 0.15 1 127 34 34 ILE CA C 63.370 0.15 1 128 34 34 ILE N N 119.390 0.2 1 129 35 35 LEU H H 8.820 0.02 1 130 35 35 LEU HA H 4.190 0.02 1 131 35 35 LEU C C 176.320 0.15 1 132 35 35 LEU CA C 53.800 0.15 1 133 35 35 LEU CB C 40.970 0.15 1 134 35 35 LEU N N 116.290 0.2 1 135 36 36 LYS H H 7.850 0.02 1 136 36 36 LYS C C 174.990 0.15 1 137 36 36 LYS CA C 56.430 0.15 1 138 36 36 LYS CB C 27.680 0.15 1 139 36 36 LYS N N 113.440 0.2 1 140 37 37 ARG H H 6.300 0.02 1 141 37 37 ARG C C 172.940 0.15 1 142 37 37 ARG CA C 50.240 0.15 1 143 37 37 ARG N N 116.660 0.2 1 144 39 39 PRO C C 177.190 0.15 1 145 39 39 PRO CA C 65.910 0.15 1 146 40 40 ASP H H 8.540 0.02 1 147 40 40 ASP C C 176.620 0.15 1 148 40 40 ASP CA C 55.150 0.15 1 149 40 40 ASP N N 112.670 0.2 1 150 41 41 GLU H H 8.150 0.02 1 151 41 41 GLU C C 173.090 0.15 1 152 41 41 GLU N N 118.740 0.2 1 153 42 42 GLN C C 175.720 0.15 1 154 42 42 GLN CA C 55.120 0.15 1 155 42 42 GLN CB C 29.900 0.15 1 156 43 43 ARG H H 9.220 0.02 1 157 43 43 ARG C C 173.200 0.15 1 158 43 43 ARG N N 123.060 0.2 1 159 44 44 LEU C C 174.710 0.15 1 160 44 44 LEU CA C 52.050 0.15 1 161 45 45 TYR H H 9.160 0.02 1 162 45 45 TYR C C 175.600 0.15 1 163 45 45 TYR CA C 56.750 0.15 1 164 45 45 TYR N N 118.560 0.2 1 165 46 46 LYS H H 8.710 0.02 1 166 46 46 LYS C C 175.850 0.15 1 167 46 46 LYS CA C 55.240 0.15 1 168 46 46 LYS CB C 29.610 0.15 1 169 46 46 LYS N N 121.400 0.2 1 170 47 47 ASP H H 9.780 0.02 1 171 47 47 ASP C C 173.760 0.15 1 172 47 47 ASP CA C 56.460 0.15 1 173 47 47 ASP N N 129.690 0.2 1 174 48 48 ASP H H 8.360 0.02 1 175 48 48 ASP CA C 61.540 0.15 1 176 48 48 ASP N N 117.370 0.2 1 177 49 49 GLN C C 173.820 0.15 1 178 49 49 GLN CA C 54.520 0.15 1 179 49 49 GLN CB C 30.290 0.15 1 180 50 50 LEU H H 8.450 0.02 1 181 50 50 LEU C C 176.570 0.15 1 182 50 50 LEU CA C 54.830 0.15 1 183 50 50 LEU N N 128.950 0.2 1 184 51 51 LEU H H 8.800 0.02 1 185 51 51 LEU C C 175.160 0.15 1 186 51 51 LEU CA C 53.230 0.15 1 187 51 51 LEU N N 128.710 0.2 1 188 52 52 ASP C C 175.350 0.15 1 189 52 52 ASP CA C 53.780 0.15 1 190 53 53 ASP H H 8.150 0.02 1 191 53 53 ASP C C 176.570 0.15 1 192 53 53 ASP CA C 57.220 0.15 1 193 53 53 ASP N N 123.010 0.2 1 194 54 54 GLY H H 8.430 0.02 1 195 54 54 GLY HA2 H 3.260 0.02 2 196 54 54 GLY HA3 H 3.260 0.02 2 197 54 54 GLY C C 174.610 0.15 1 198 54 54 GLY CA C 44.630 0.15 1 199 54 54 GLY N N 103.080 0.2 1 200 55 55 LYS H H 7.550 0.02 1 201 55 55 LYS HA H 4.320 0.02 1 202 55 55 LYS C C 175.920 0.15 1 203 55 55 LYS CA C 55.060 0.15 1 204 55 55 LYS CB C 29.680 0.15 1 205 55 55 LYS N N 120.880 0.2 1 206 56 56 THR H H 8.720 0.02 1 207 56 56 THR C C 176.440 0.15 1 208 56 56 THR CA C 59.990 0.15 1 209 56 56 THR N N 110.520 0.2 1 210 57 57 LEU H H 9.100 0.02 1 211 57 57 LEU C C 180.540 0.15 1 212 57 57 LEU CA C 58.320 0.15 1 213 57 57 LEU N N 122.100 0.2 1 214 58 58 GLY H H 9.560 0.02 1 215 58 58 GLY HA2 H 3.840 0.02 2 216 58 58 GLY HA3 H 3.840 0.02 2 217 58 58 GLY C C 177.930 0.15 1 218 58 58 GLY CA C 46.890 0.15 1 219 58 58 GLY N N 108.780 0.2 1 220 59 59 GLU C C 178.310 0.15 1 221 59 59 GLU CA C 58.380 0.15 1 222 60 60 CYS H H 7.700 0.02 1 223 60 60 CYS C C 173.100 0.15 1 224 60 60 CYS CA C 60.210 0.15 1 225 60 60 CYS N N 116.750 0.2 1 226 61 61 GLY H H 7.610 0.02 1 227 61 61 GLY HA2 H 3.820 0.02 2 228 61 61 GLY HA3 H 3.820 0.02 2 229 61 61 GLY C C 173.720 0.15 1 230 61 61 GLY CA C 44.020 0.15 1 231 61 61 GLY N N 104.660 0.2 1 232 62 62 PHE H H 8.140 0.02 1 233 62 62 PHE C C 171.770 0.15 1 234 62 62 PHE CA C 55.670 0.15 1 235 62 62 PHE N N 123.350 0.2 1 236 63 63 THR H H 7.510 0.02 1 237 63 63 THR C C 175.250 0.15 1 238 63 63 THR CA C 57.900 0.15 1 239 63 63 THR N N 109.970 0.2 1 240 64 64 SER H H 9.730 0.02 1 241 64 64 SER C C 175.760 0.15 1 242 64 64 SER CA C 60.980 0.15 1 243 64 64 SER N N 118.620 0.2 1 244 65 65 GLN H H 7.990 0.02 1 245 65 65 GLN HA H 4.230 0.02 1 246 65 65 GLN C C 176.730 0.15 1 247 65 65 GLN CA C 57.410 0.15 1 248 65 65 GLN CB C 33.860 0.15 1 249 65 65 GLN N N 116.340 0.2 1 250 66 66 THR H H 7.570 0.02 1 251 66 66 THR C C 173.850 0.15 1 252 66 66 THR CA C 61.180 0.15 1 253 66 66 THR CB C 70.860 0.15 1 254 66 66 THR N N 108.340 0.2 1 255 67 67 ALA H H 8.330 0.02 1 256 67 67 ALA C C 175.000 0.15 1 257 67 67 ALA CA C 51.260 0.15 1 258 67 67 ALA CB C 18.740 0.15 1 259 67 67 ALA N N 131.710 0.2 1 260 68 68 ARG H H 7.400 0.02 1 261 68 68 ARG C C 175.220 0.15 1 262 68 68 ARG CA C 54.120 0.15 1 263 68 68 ARG N N 122.600 0.2 1 264 69 69 PRO CB C 33.510 0.15 1 265 70 70 GLN H H 7.770 0.02 1 266 70 70 GLN C C 173.480 0.15 1 267 70 70 GLN CA C 55.000 0.15 1 268 70 70 GLN N N 117.420 0.2 1 269 71 71 ALA H H 7.450 0.02 1 270 71 71 ALA CA C 50.560 0.15 1 271 71 71 ALA CB C 17.900 0.15 1 272 71 71 ALA N N 122.670 0.2 1 273 72 72 PRO C C 176.640 0.15 1 274 72 72 PRO CA C 62.790 0.15 1 275 73 73 ALA H H 8.020 0.02 1 276 73 73 ALA C C 176.150 0.15 1 277 73 73 ALA CA C 51.130 0.15 1 278 73 73 ALA CB C 21.340 0.15 1 279 73 73 ALA N N 122.850 0.2 1 280 74 74 THR H H 8.430 0.02 1 281 74 74 THR C C 173.980 0.15 1 282 74 74 THR CA C 63.660 0.15 1 283 74 74 THR N N 118.000 0.2 1 284 75 75 VAL H H 9.370 0.02 1 285 75 75 VAL C C 174.730 0.15 1 286 75 75 VAL CA C 59.750 0.15 1 287 75 75 VAL CB C 35.040 0.15 1 288 75 75 VAL N N 132.160 0.2 1 289 76 76 GLY H H 9.370 0.02 1 290 76 76 GLY C C 171.040 0.15 1 291 76 76 GLY CA C 45.070 0.15 1 292 76 76 GLY N N 115.980 0.2 1 293 77 77 LEU H H 8.060 0.02 1 294 77 77 LEU C C 172.410 0.15 1 295 77 77 LEU CA C 53.070 0.15 1 296 77 77 LEU N N 126.440 0.2 1 297 78 78 ALA H H 9.040 0.02 1 298 78 78 ALA HA H 4.250 0.02 1 299 78 78 ALA C C 175.390 0.15 1 300 78 78 ALA CA C 49.620 0.15 1 301 78 78 ALA CB C 21.850 0.15 1 302 78 78 ALA N N 127.660 0.2 1 303 79 79 PHE H H 8.840 0.02 1 304 79 79 PHE C C 176.500 0.15 1 305 79 79 PHE CA C 52.800 0.15 1 306 79 79 PHE N N 118.800 0.2 1 307 80 80 ARG C C 173.920 0.15 1 308 80 80 ARG CA C 56.050 0.15 1 309 80 80 ARG CB C 32.360 0.15 1 310 81 81 ALA H H 8.400 0.02 1 311 81 81 ALA C C 175.460 0.15 1 312 81 81 ALA CA C 51.280 0.15 1 313 81 81 ALA N N 131.540 0.2 1 314 82 82 ASP H H 8.610 0.02 1 315 82 82 ASP C C 174.520 0.15 1 316 82 82 ASP CA C 55.770 0.15 1 317 82 82 ASP N N 121.990 0.2 1 318 83 83 ASP C C 175.190 0.15 1 319 83 83 ASP CA C 54.630 0.15 1 320 84 84 THR H H 7.850 0.02 1 321 84 84 THR C C 173.080 0.15 1 322 84 84 THR CA C 59.600 0.15 1 323 84 84 THR CB C 71.110 0.15 1 324 84 84 THR N N 114.220 0.2 1 325 85 85 PHE H H 8.930 0.02 1 326 85 85 PHE CA C 59.260 0.15 1 327 85 85 PHE N N 122.940 0.2 1 328 88 88 LEU C C 176.480 0.15 1 329 88 88 LEU CA C 55.090 0.15 1 330 89 89 CYS H H 9.160 0.02 1 331 89 89 CYS C C 172.280 0.15 1 332 89 89 CYS CA C 58.140 0.15 1 333 89 89 CYS CB C 26.800 0.15 1 334 89 89 CYS N N 130.600 0.2 1 335 90 90 ILE H H 8.700 0.02 1 336 90 90 ILE HA H 4.140 0.02 1 337 90 90 ILE C C 175.260 0.15 1 338 90 90 ILE CA C 61.110 0.15 1 339 90 90 ILE N N 130.830 0.2 1 340 91 91 GLU H H 8.250 0.02 1 341 91 91 GLU C C 172.730 0.15 1 342 91 91 GLU CA C 53.520 0.15 1 343 91 91 GLU N N 131.330 0.2 1 344 93 93 PHE C C 175.520 0.15 1 345 93 93 PHE CA C 54.680 0.15 1 346 94 94 SER H H 8.440 0.02 1 347 94 94 SER C C 172.630 0.15 1 348 94 94 SER CA C 58.640 0.15 1 349 94 94 SER N N 115.170 0.2 1 350 95 95 SER H H 8.330 0.02 1 351 95 95 SER C C 171.500 0.15 1 352 95 95 SER CA C 55.680 0.15 1 353 95 95 SER N N 114.850 0.2 1 354 97 97 PRO CA C 62.630 0.15 1 355 98 98 GLU H H 8.400 0.02 1 356 98 98 GLU C C 175.530 0.15 1 357 98 98 GLU CA C 55.670 0.15 1 358 98 98 GLU N N 121.540 0.2 1 359 99 99 LEU H H 8.330 0.02 1 360 99 99 LEU C C 174.700 0.15 1 361 99 99 LEU CA C 52.200 0.15 1 362 99 99 LEU CB C 41.800 0.15 1 363 99 99 LEU N N 125.670 0.2 1 364 100 100 PRO HA H 4.350 0.02 1 365 100 100 PRO CA C 62.590 0.15 1 366 100 100 PRO CB C 32.040 0.15 1 367 101 101 ASP H H 8.360 0.02 1 368 101 101 ASP HA H 4.480 0.02 1 369 101 101 ASP C C 176.020 0.15 1 370 101 101 ASP CA C 53.980 0.15 1 371 101 101 ASP CB C 41.080 0.15 1 372 101 101 ASP N N 120.770 0.2 1 373 102 102 VAL H H 7.980 0.02 1 374 102 102 VAL HA H 4.020 0.02 1 375 102 102 VAL C C 175.540 0.15 1 376 102 102 VAL CA C 61.900 0.15 1 377 102 102 VAL CB C 32.610 0.15 1 378 102 102 VAL N N 120.180 0.2 1 379 103 103 MET H H 8.330 0.02 1 380 103 103 MET HA H 4.400 0.02 1 381 103 103 MET C C 175.250 0.15 1 382 103 103 MET CA C 54.650 0.15 1 383 103 103 MET CB C 32.590 0.15 1 384 103 103 MET N N 123.810 0.2 1 385 104 104 LYS H H 8.210 0.02 1 386 104 104 LYS HA H 4.510 0.02 1 387 104 104 LYS C C 173.880 0.15 1 388 104 104 LYS CA C 53.690 0.15 1 389 104 104 LYS CB C 29.280 0.15 1 390 104 104 LYS N N 124.830 0.2 1 391 105 105 PRO CA C 62.760 0.15 1 392 105 105 PRO CB C 32.050 0.15 1 393 106 106 GLN H H 8.560 0.02 1 394 106 106 GLN HA H 4.220 0.02 1 395 106 106 GLN C C 175.300 0.15 1 396 106 106 GLN CA C 55.530 0.15 1 397 106 106 GLN CB C 29.510 0.15 1 398 106 106 GLN N N 121.400 0.2 1 399 107 107 ASP H H 8.360 0.02 1 400 107 107 ASP HA H 4.590 0.02 1 401 107 107 ASP C C 175.850 0.15 1 402 107 107 ASP CA C 53.790 0.15 1 403 107 107 ASP CB C 41.440 0.15 1 404 107 107 ASP N N 122.640 0.2 1 405 108 108 SER H H 8.380 0.02 1 406 108 108 SER HA H 4.370 0.02 1 407 108 108 SER C C 174.740 0.15 1 408 108 108 SER CA C 58.230 0.15 1 409 108 108 SER CB C 63.890 0.15 1 410 108 108 SER N N 117.590 0.2 1 411 109 109 GLY H H 8.510 0.02 1 412 109 109 GLY HA2 H 3.940 0.02 2 413 109 109 GLY HA3 H 3.940 0.02 2 414 109 109 GLY C C 173.860 0.15 1 415 109 109 GLY CA C 44.910 0.15 1 416 109 109 GLY N N 111.570 0.2 1 417 110 110 SER H H 8.180 0.02 1 418 110 110 SER HA H 4.440 0.02 1 419 110 110 SER C C 174.260 0.15 1 420 110 110 SER CA C 57.790 0.15 1 421 110 110 SER CB C 63.910 0.15 1 422 110 110 SER N N 116.300 0.2 1 423 111 111 SER H H 8.370 0.02 1 424 111 111 SER HA H 4.410 0.02 1 425 111 111 SER C C 173.880 0.15 1 426 111 111 SER CA C 57.860 0.15 1 427 111 111 SER N N 118.520 0.2 1 428 112 112 ALA H H 8.300 0.02 1 429 112 112 ALA HA H 4.250 0.02 1 430 112 112 ALA C C 177.060 0.15 1 431 112 112 ALA CA C 52.300 0.15 1 432 112 112 ALA CB C 19.110 0.15 1 433 112 112 ALA N N 126.070 0.2 1 434 113 113 ASN H H 8.290 0.02 1 435 113 113 ASN HA H 4.610 0.02 1 436 113 113 ASN C C 174.770 0.15 1 437 113 113 ASN CA C 52.900 0.15 1 438 113 113 ASN CB C 38.920 0.15 1 439 113 113 ASN N N 118.040 0.2 1 440 114 114 GLU H H 8.300 0.02 1 441 114 114 GLU HA H 4.190 0.02 1 442 114 114 GLU C C 175.850 0.15 1 443 114 114 GLU CA C 56.310 0.15 1 444 114 114 GLU CB C 30.300 0.15 1 445 114 114 GLU N N 121.790 0.2 1 446 115 115 GLN H H 8.290 0.02 1 447 115 115 GLN HA H 4.240 0.02 1 448 115 115 GLN C C 175.010 0.15 1 449 115 115 GLN CA C 55.190 0.15 1 450 115 115 GLN CB C 29.480 0.15 1 451 115 115 GLN N N 121.400 0.2 1 452 116 116 ALA H H 8.250 0.02 1 453 116 116 ALA HA H 4.270 0.02 1 454 116 116 ALA C C 177.040 0.15 1 455 116 116 ALA CA C 51.990 0.15 1 456 116 116 ALA CB C 19.250 0.15 1 457 116 116 ALA N N 126.050 0.2 1 458 117 117 VAL H H 8.120 0.02 1 459 117 117 VAL HA H 4.050 0.02 1 460 117 117 VAL C C 174.880 0.15 1 461 117 117 VAL CA C 61.790 0.15 1 462 117 117 VAL CB C 32.780 0.15 1 463 117 117 VAL N N 120.540 0.2 1 464 118 118 GLN H H 7.970 0.02 1 465 118 118 GLN HA H 4.110 0.02 1 466 118 118 GLN CA C 56.730 0.15 1 467 118 118 GLN CB C 30.490 0.15 1 468 118 118 GLN N N 129.520 0.2 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACO' '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HNHA' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_3 _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 VAL C C 173.13 0.15 1 2 1 1 VAL CA C 60.85 0.15 1 3 1 1 VAL CB C 33.30 0.15 1 4 2 2 LYS H H 9.08 0.02 1 5 2 2 LYS C C 173.85 0.15 1 6 2 2 LYS CA C 52.75 0.15 1 7 2 2 LYS N N 124.84 0.2 1 8 3 3 LEU H H 10.49 0.02 1 9 3 3 LEU CA C 52.99 0.15 1 10 3 3 LEU N N 127.80 0.2 1 11 4 4 ILE C C 176.09 0.15 1 12 4 4 ILE CA C 59.87 0.15 1 13 5 5 SER H H 9.89 0.02 1 14 5 5 SER CA C 58.25 0.15 1 15 5 5 SER CB C 63.77 0.15 1 16 5 5 SER N N 121.78 0.2 1 17 6 6 SER C C 175.41 0.15 1 18 6 6 SER CA C 61.22 0.15 1 19 6 6 SER CB C 63.24 0.15 1 20 7 7 ASP H H 10.17 0.02 1 21 7 7 ASP C C 175.55 0.15 1 22 7 7 ASP CA C 52.37 0.15 1 23 7 7 ASP CB C 37.38 0.15 1 24 7 7 ASP N N 116.82 0.2 1 25 8 8 GLY H H 8.66 0.02 1 26 8 8 GLY HA2 H 4.01 0.02 2 27 8 8 GLY HA3 H 4.01 0.02 2 28 8 8 GLY C C 174.91 0.15 1 29 8 8 GLY CA C 45.87 0.15 1 30 8 8 GLY N N 108.98 0.2 1 31 9 9 HIS H H 8.14 0.02 1 32 9 9 HIS C C 173.70 0.15 1 33 9 9 HIS CA C 57.28 0.15 1 34 9 9 HIS N N 119.63 0.2 1 35 10 10 GLU H H 9.53 0.02 1 36 10 10 GLU C C 174.43 0.15 1 37 10 10 GLU CA C 53.85 0.15 1 38 10 10 GLU CB C 30.64 0.15 1 39 10 10 GLU N N 119.11 0.2 1 40 11 11 PHE H H 10.15 0.02 1 41 11 11 PHE HA H 4.60 0.02 1 42 11 11 PHE CA C 56.52 0.15 1 43 11 11 PHE N N 124.35 0.2 1 44 12 12 ILE H H 10.20 0.02 1 45 12 12 ILE CA C 60.79 0.15 1 46 12 12 ILE N N 125.89 0.2 1 47 17 17 HIS HA H 4.70 0.02 1 48 17 17 HIS CA C 55.57 0.15 1 49 17 17 HIS CB C 28.17 0.15 1 50 21 21 SER C C 176.77 0.15 1 51 21 21 SER CB C 60.96 0.15 1 52 22 22 GLY H H 9.04 0.02 1 53 22 22 GLY HA2 H 4.17 0.02 2 54 22 22 GLY HA3 H 4.17 0.02 2 55 22 22 GLY C C 173.39 0.15 1 56 22 22 GLY CA C 44.79 0.15 1 57 22 22 GLY N N 111.03 0.2 1 58 23 23 THR H H 8.50 0.02 1 59 23 23 THR C C 173.41 0.15 1 60 23 23 THR CA C 55.69 0.15 1 61 23 23 THR N N 119.95 0.2 1 62 24 24 ILE H H 8.58 0.02 1 63 24 24 ILE C C 174.85 0.15 1 64 24 24 ILE CA C 54.64 0.15 1 65 24 24 ILE N N 120.50 0.2 1 66 25 25 LYS H H 8.27 0.02 1 67 25 25 LYS HA H 4.33 0.02 1 68 25 25 LYS CA C 55.67 0.15 1 69 25 25 LYS CB C 31.46 0.15 1 70 25 25 LYS N N 126.12 0.2 1 71 26 26 ALA H H 8.78 0.02 1 72 26 26 ALA CA C 52.11 0.15 1 73 26 26 ALA N N 120.58 0.2 1 74 28 28 LEU C C 176.99 0.15 1 75 28 28 LEU CA C 55.39 0.15 1 76 29 29 SER H H 8.08 0.02 1 77 29 29 SER C C 174.03 0.15 1 78 29 29 SER CA C 58.58 0.15 1 79 29 29 SER CB C 62.60 0.15 1 80 29 29 SER N N 114.35 0.2 1 81 30 30 GLY H H 8.47 0.02 1 82 30 30 GLY HA2 H 4.60 0.02 2 83 30 30 GLY HA3 H 4.60 0.02 2 84 30 30 GLY C C 171.70 0.15 1 85 30 30 GLY CA C 44.32 0.15 1 86 30 30 GLY N N 110.72 0.2 1 87 31 31 PRO C C 177.62 0.15 1 88 31 31 PRO CA C 63.41 0.15 1 89 32 32 GLY H H 8.94 0.02 1 90 32 32 GLY C C 173.94 0.15 1 91 32 32 GLY CA C 45.09 0.15 1 92 32 32 GLY N N 109.77 0.2 1 93 33 33 GLN H H 8.57 0.02 1 94 33 33 GLN CA C 55.84 0.15 1 95 33 33 GLN N N 119.88 0.2 1 96 34 34 PHE H H 8.69 0.02 1 97 34 34 PHE C C 175.40 0.15 1 98 34 34 PHE CA C 57.11 0.15 1 99 34 34 PHE CB C 37.28 0.15 1 100 34 34 PHE N N 120.59 0.2 1 101 35 35 ALA H H 8.76 0.02 1 102 35 35 ALA HA H 4.81 0.02 1 103 35 35 ALA C C 177.36 0.15 1 104 35 35 ALA CA C 52.22 0.15 1 105 35 35 ALA CB C 16.82 0.15 1 106 35 35 ALA N N 125.48 0.2 1 107 36 36 GLU C C 175.13 0.15 1 108 36 36 GLU CA C 50.92 0.15 1 109 37 37 ASN H H 8.81 0.02 1 110 37 37 ASN C C 179.18 0.15 1 111 37 37 ASN CA C 54.02 0.15 1 112 37 37 ASN N N 117.59 0.2 1 113 38 38 GLU H H 8.75 0.02 1 114 38 38 GLU CA C 56.43 0.15 1 115 38 38 GLU N N 121.84 0.2 1 116 39 39 THR H H 8.78 0.02 1 117 39 39 THR CA C 61.67 0.15 1 118 39 39 THR N N 116.58 0.2 1 119 42 42 VAL C C 173.83 0.15 1 120 43 43 ASN H H 8.98 0.02 1 121 43 43 ASN C C 175.87 0.15 1 122 43 43 ASN CA C 53.14 0.15 1 123 43 43 ASN N N 122.92 0.2 1 124 44 44 PHE H H 9.50 0.02 1 125 44 44 PHE HA H 4.69 0.02 1 126 44 44 PHE C C 172.06 0.15 1 127 44 44 PHE CA C 59.80 0.15 1 128 44 44 PHE CB C 40.10 0.15 1 129 44 44 PHE N N 124.47 0.2 1 130 45 45 ARG H H 8.98 0.02 1 131 45 45 ARG HA H 4.30 0.02 1 132 45 45 ARG CA C 54.35 0.15 1 133 45 45 ARG N N 124.48 0.2 1 134 46 46 GLU H H 9.42 0.02 1 135 46 46 GLU N N 114.57 0.2 1 136 48 48 PRO C C 178.84 0.15 1 137 49 49 SER H H 10.15 0.02 1 138 49 49 SER CA C 62.43 0.15 1 139 49 49 SER N N 118.84 0.2 1 140 50 50 HIS HA H 4.56 0.02 1 141 50 50 HIS C C 175.48 0.15 1 142 50 50 HIS CA C 60.72 0.15 1 143 51 51 VAL H H 6.85 0.02 1 144 51 51 VAL C C 175.91 0.15 1 145 51 51 VAL CA C 63.06 0.15 1 146 51 51 VAL N N 118.80 0.2 1 147 52 52 LEU H H 8.52 0.02 1 148 52 52 LEU CA C 56.93 0.15 1 149 52 52 LEU N N 126.28 0.2 1 150 53 53 SER H H 8.33 0.02 1 151 53 53 SER N N 112.33 0.2 1 152 54 54 LYS H H 6.88 0.02 1 153 54 54 LYS C C 180.74 0.15 1 154 54 54 LYS CA C 58.38 0.15 1 155 54 54 LYS N N 121.91 0.2 1 156 55 55 VAL H H 8.21 0.02 1 157 55 55 VAL C C 179.41 0.15 1 158 55 55 VAL N N 119.96 0.2 1 159 60 60 THR HA H 4.50 0.02 1 160 60 60 THR CA C 56.14 0.15 1 161 61 61 TYR H H 8.61 0.02 1 162 61 61 TYR CA C 58.42 0.15 1 163 61 61 TYR N N 122.82 0.2 1 164 62 62 LYS H H 8.50 0.02 1 165 62 62 LYS CA C 59.79 0.15 1 166 62 62 LYS N N 124.00 0.2 1 167 64 64 ARG CB C 31.50 0.15 1 168 65 65 TYR H H 8.11 0.02 1 169 65 65 TYR CA C 64.97 0.15 1 170 65 65 TYR N N 115.32 0.2 1 171 78 78 ALA H H 8.70 0.02 1 172 78 78 ALA N N 132.14 0.2 1 173 80 80 GLU C C 180.06 0.15 1 174 80 80 GLU CB C 31.32 0.15 1 175 81 81 ILE H H 7.90 0.02 1 176 81 81 ILE CA C 65.02 0.15 1 177 81 81 ILE N N 112.35 0.2 1 178 82 82 ALA HA H 4.63 0.02 1 179 82 82 ALA CA C 56.24 0.15 1 180 83 83 LEU H H 8.72 0.02 1 181 83 83 LEU HA H 4.00 0.02 1 182 83 83 LEU CA C 61.72 0.15 1 183 83 83 LEU N N 115.96 0.2 1 184 84 84 GLU CA C 54.53 0.15 1 185 85 85 LEU H H 9.36 0.02 1 186 85 85 LEU CA C 60.78 0.15 1 187 85 85 LEU N N 122.27 0.2 1 188 86 86 LEU H H 9.38 0.02 1 189 86 86 LEU CA C 57.88 0.15 1 190 86 86 LEU N N 121.01 0.2 1 191 87 87 MET C C 176.69 0.15 1 192 87 87 MET CA C 52.97 0.15 1 193 88 88 ALA H H 8.38 0.02 1 194 88 88 ALA C C 174.13 0.15 1 195 88 88 ALA CA C 55.96 0.15 1 196 88 88 ALA CB C 17.14 0.15 1 197 88 88 ALA N N 122.31 0.2 1 198 89 89 ALA HA H 4.44 0.02 1 199 89 89 ALA CA C 54.51 0.15 1 200 89 89 ALA CB C 14.40 0.15 1 201 90 90 ASN HA H 4.38 0.02 1 202 90 90 ASN C C 176.05 0.15 1 203 90 90 ASN CA C 59.22 0.15 1 204 91 91 PHE H H 8.62 0.02 1 205 91 91 PHE C C 174.11 0.15 1 206 91 91 PHE CA C 54.16 0.15 1 207 91 91 PHE N N 121.91 0.2 1 stop_ save_