data_19961 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of SUMO Dimer in Complex with SIM2-3 from RNF4 ; _BMRB_accession_number 19961 _BMRB_flat_file_name bmr19961.str _Entry_type original _Submission_date 2014-05-09 _Accession_date 2014-05-09 _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 Xu Yingqi . . 2 Plechanovov Anna . . 3 Simpson Pete . . 4 Marchant Jan . . 5 Leidecker Orsolya . . 6 Sebastian Kraatz . . 7 Hay Ronald T. . 8 Matthews Stephen J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 765 "13C chemical shifts" 484 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-30 original author . stop_ _Original_release_date 2014-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural insight into SUMO chain recognition and manipulation by the ubiquitin ligase RNF4' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24969970 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Yingqi . . 2 Plechanovov Anna . . 3 Simpson Pete . . 4 Marchant Jan . . 5 Leidecker Orsolya . . 6 Sebastian Kraatz . . 7 Hay Ronald T. . 8 Matthews Stephen J. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4217 _Page_last 4217 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SUMO Dimer in Complex with SIM2-3 from RNF4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_3 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9350.515 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GTENDHINLKVAGQDGSVVQ FKIKRHTPLSKLMKAYCERQ GLSMRQIRFRFDGQPINETD TPAQLEMEDEDTIDVFQQQT GG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 GLU 4 ASN 5 ASP 6 HIS 7 ILE 8 ASN 9 LEU 10 LYS 11 VAL 12 ALA 13 GLY 14 GLN 15 ASP 16 GLY 17 SER 18 VAL 19 VAL 20 GLN 21 PHE 22 LYS 23 ILE 24 LYS 25 ARG 26 HIS 27 THR 28 PRO 29 LEU 30 SER 31 LYS 32 LEU 33 MET 34 LYS 35 ALA 36 TYR 37 CYS 38 GLU 39 ARG 40 GLN 41 GLY 42 LEU 43 SER 44 MET 45 ARG 46 GLN 47 ILE 48 ARG 49 PHE 50 ARG 51 PHE 52 ASP 53 GLY 54 GLN 55 PRO 56 ILE 57 ASN 58 GLU 59 THR 60 ASP 61 THR 62 PRO 63 ALA 64 GLN 65 LEU 66 GLU 67 MET 68 GLU 69 ASP 70 GLU 71 ASP 72 THR 73 ILE 74 ASP 75 VAL 76 PHE 77 GLN 78 GLN 79 GLN 80 THR 81 GLY 82 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 11267 "ubiquitin-like molecule" 96.34 104 98.73 98.73 3.54e-50 PDB 1U4A "Solution Structure Of Human Sumo-3 C47s" 96.34 87 98.73 98.73 1.40e-49 PDB 1WM2 "Crystal Structure Of Human Sumo-2 Protein" 91.46 78 100.00 100.00 9.52e-48 PDB 1WM3 "Crystal Structure Of Human Sumo-2 Protein" 87.80 72 100.00 100.00 2.67e-45 PDB 1WZ0 "Solution Structure Of Human Sumo-2 (Smt3b), A Ubiquitin- Like Protein" 96.34 104 98.73 98.73 3.54e-50 PDB 2AWT "Solution Structure Of Human Small Ubiquitin-Like Modifier Protein Isoform 2 (Sumo-2)" 96.34 95 100.00 100.00 8.93e-51 PDB 2CKH "Senp1-sumo2 Complex" 96.34 79 100.00 100.00 1.25e-50 PDB 2D07 "Crystal Structure Of Sumo-3-Modified Thymine-Dna Glycosylase" 96.34 93 100.00 100.00 9.19e-51 PDB 2IO0 "Crystal Structure Of Human Senp2 In Complex With Presumo-2" 96.34 91 100.00 100.00 7.28e-51 PDB 2IO1 "Crystal Structure Of Human Senp2 In Complex With Presumo-3" 96.34 94 100.00 100.00 1.03e-50 PDB 2IO3 "Crystal Structure Of Human Senp2 In Complex With Rangap1- Sumo-2" 96.34 81 100.00 100.00 9.32e-51 PDB 2IYD "Senp1 Covalent Complex With Sumo-2" 96.34 81 100.00 100.00 1.13e-50 PDB 2MP2 "Solution Structure Of Sumo Dimer In Complex With Sim2-3 From Rnf4" 100.00 82 100.00 100.00 6.60e-53 PDB 2RPQ "Solution Structure Of A Sumo-Interacting Motif Of Mbd1- Containing Chromatin-Associated Factor 1 Bound To Sumo-3" 96.34 93 100.00 100.00 9.19e-51 PDB 3UIN "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2" 96.34 80 100.00 100.00 1.06e-50 PDB 3UIO "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 96.34 80 100.00 100.00 1.06e-50 PDB 3ZO5 "Structure Of Senp2-loop1 In Complex With Presumo-2" 96.34 89 100.00 100.00 9.53e-51 PDB 4BKG "Crystal Structure Of Human Disumo-2" 96.34 168 100.00 100.00 9.84e-50 PDB 4NPN "Crystal Structure Of Human Tetra-sumo-2" 96.34 102 100.00 100.00 1.09e-50 PDB 5D2M "Complex Between Human Sumo2-rangap1, Ubc9 And Znf451" 96.34 83 100.00 100.00 1.34e-50 DBJ BAB28360 "unnamed protein product [Mus musculus]" 96.34 95 100.00 100.00 8.83e-51 DBJ BAB28442 "unnamed protein product [Mus musculus]" 98.78 110 100.00 100.00 5.62e-52 DBJ BAB28601 "unnamed protein product [Mus musculus]" 98.78 110 100.00 100.00 5.62e-52 DBJ BAC39397 "unnamed protein product [Mus musculus]" 96.34 95 100.00 100.00 8.83e-51 DBJ BAD96311 "small ubiquitin-like modifier protein 3 variant [Homo sapiens]" 98.78 103 98.77 100.00 1.28e-51 EMBL CAA67896 "SMT3A protein [Homo sapiens]" 98.78 103 97.53 97.53 2.98e-50 EMBL CAA67897 "SMT3B protein [Homo sapiens]" 96.34 95 100.00 100.00 8.83e-51 EMBL CAG10356 "unnamed protein product, partial [Tetraodon nigroviridis]" 98.78 87 97.53 98.77 1.91e-50 EMBL CAG32064 "hypothetical protein RCJMB04_17a7 [Gallus gallus]" 96.34 95 100.00 100.00 8.83e-51 EMBL CAG32742 "hypothetical protein RCJMB04_34j10 [Gallus gallus]" 98.78 94 98.77 98.77 2.08e-51 GB AAB49682 "ubiquitin-like protein [Bos taurus]" 96.34 95 100.00 100.00 8.83e-51 GB AAB92355 "nonstructural protein P125-2, partial [Bovine viral diarrhea virus 1]" 96.34 239 100.00 100.00 4.49e-49 GB AAC99333 "Smt3A protein [Mus musculus]" 98.78 110 100.00 100.00 5.62e-52 GB AAD45399 "MIF2 suppressor [Homo sapiens]" 96.34 95 100.00 100.00 8.83e-51 GB AAH00036 "SMT3 suppressor of mif two 3 homolog 3 (S. cerevisiae) [Homo sapiens]" 98.78 103 100.00 100.00 2.98e-52 REF NP_001002677 "small ubiquitin-related modifier 3 precursor [Danio rerio]" 98.78 94 98.77 100.00 1.66e-51 REF NP_001003422 "small ubiquitin-related modifier 2 precursor [Danio rerio]" 96.34 96 98.73 100.00 3.55e-50 REF NP_001004853 "small ubiquitin-related modifier 3 [Xenopus (Silurana) tropicalis]" 98.78 94 98.77 100.00 2.04e-51 REF NP_001016406 "small ubiquitin-related modifier 2 precursor [Xenopus (Silurana) tropicalis]" 96.34 95 98.73 100.00 4.93e-50 REF NP_001019466 "small ubiquitin-related modifier 3 precursor [Rattus norvegicus]" 98.78 110 100.00 100.00 4.47e-52 SP P55854 "RecName: Full=Small ubiquitin-related modifier 3; Short=SUMO-3; AltName: Full=SMT3 homolog 1; AltName: Full=SUMO-2; AltName: Fu" 98.78 103 100.00 100.00 2.98e-52 SP P61955 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=Ubiquitin-like protein SMT3B; Short=Smt3B; Flags:" 96.34 95 100.00 100.00 8.83e-51 SP P61956 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=HSMT3; AltName: Full=SMT3 homolog 2; AltName: Ful" 96.34 95 100.00 100.00 8.83e-51 SP P61957 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=SMT3 homolog 2; AltName: Full=Ubiquitin-like prot" 96.34 95 100.00 100.00 8.83e-51 SP P61958 "RecName: Full=Small ubiquitin-related modifier 2; Short=SUMO-2; AltName: Full=MIF2 suppressor; AltName: Full=SMT3 homolog 2; Al" 96.34 95 100.00 100.00 8.83e-51 TPG DAA13334 "TPA: SMT3 supressor of mif two 3 homolog 2-like isoform 1 [Bos taurus]" 96.34 95 98.73 98.73 4.47e-50 TPG DAA18189 "TPA: small ubiquitin-related modifier 2 precursor [Bos taurus]" 90.24 88 100.00 100.00 4.66e-47 TPG DAA33002 "TPA: small ubiquitin-related modifier 3 precursor [Bos taurus]" 98.78 104 100.00 100.00 2.75e-52 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 10351.681 _Mol_thiol_state . _Details . _Residue_count 90 _Mol_residue_sequence ; GSEEKPKEGVKTENDHINLK VAGQDGSVVQFKIKRHTPLS KLMKAYCERQGLSMRQIRFR FDGQPINETDTPAQLEMEDE DTIDVFQQQT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 GLU 5 LYS 6 PRO 7 LYS 8 GLU 9 GLY 10 VAL 11 LYS 12 THR 13 GLU 14 ASN 15 ASP 16 HIS 17 ILE 18 ASN 19 LEU 20 LYS 21 VAL 22 ALA 23 GLY 24 GLN 25 ASP 26 GLY 27 SER 28 VAL 29 VAL 30 GLN 31 PHE 32 LYS 33 ILE 34 LYS 35 ARG 36 HIS 37 THR 38 PRO 39 LEU 40 SER 41 LYS 42 LEU 43 MET 44 LYS 45 ALA 46 TYR 47 CYS 48 GLU 49 ARG 50 GLN 51 GLY 52 LEU 53 SER 54 MET 55 ARG 56 GLN 57 ILE 58 ARG 59 PHE 60 ARG 61 PHE 62 ASP 63 GLY 64 GLN 65 PRO 66 ILE 67 ASN 68 GLU 69 THR 70 ASP 71 THR 72 PRO 73 ALA 74 GLN 75 LEU 76 GLU 77 MET 78 GLU 79 ASP 80 GLU 81 ASP 82 THR 83 ILE 84 ASP 85 VAL 86 PHE 87 GLN 88 GLN 89 GLN 90 THR 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 1U4A "Solution Structure Of Human Sumo-3 C47s" 85.56 87 98.70 98.70 4.01e-48 PDB 1WM2 "Crystal Structure Of Human Sumo-2 Protein" 83.33 78 100.00 100.00 5.13e-48 PDB 1WM3 "Crystal Structure Of Human Sumo-2 Protein" 80.00 72 100.00 100.00 1.52e-45 PDB 2CKH "Senp1-sumo2 Complex" 85.56 79 100.00 100.00 3.32e-49 PDB 2IO0 "Crystal Structure Of Human Senp2 In Complex With Presumo-2" 85.56 91 100.00 100.00 2.11e-49 PDB 2IO1 "Crystal Structure Of Human Senp2 In Complex With Presumo-3" 85.56 94 100.00 100.00 2.43e-49 PDB 2IO3 "Crystal Structure Of Human Senp2 In Complex With Rangap1- Sumo-2" 85.56 81 100.00 100.00 2.18e-49 PDB 2IYD "Senp1 Covalent Complex With Sumo-2" 85.56 81 100.00 100.00 3.02e-49 PDB 2MP2 "Solution Structure Of Sumo Dimer In Complex With Sim2-3 From Rnf4" 100.00 90 100.00 100.00 4.68e-59 PDB 3UIN "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2" 85.56 80 100.00 100.00 3.45e-49 PDB 3UIO "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 85.56 80 100.00 100.00 3.45e-49 PDB 3ZO5 "Structure Of Senp2-loop1 In Complex With Presumo-2" 85.56 89 100.00 100.00 2.42e-49 PDB 4NPN "Crystal Structure Of Human Tetra-sumo-2" 85.56 102 100.00 100.00 1.87e-49 DBJ BAB28442 "unnamed protein product [Mus musculus]" 98.89 110 100.00 100.00 1.05e-57 DBJ BAB28601 "unnamed protein product [Mus musculus]" 98.89 110 100.00 100.00 1.05e-57 DBJ BAD96311 "small ubiquitin-like modifier protein 3 variant [Homo sapiens]" 98.89 103 98.88 100.00 2.31e-57 DBJ BAE28469 "unnamed protein product [Mus musculus]" 98.89 110 100.00 100.00 1.05e-57 DBJ BAE29276 "unnamed protein product [Mus musculus]" 98.89 110 100.00 100.00 1.05e-57 EMBL CAA67896 "SMT3A protein [Homo sapiens]" 98.89 103 97.75 97.75 3.33e-56 EMBL CAG32742 "hypothetical protein RCJMB04_34j10 [Gallus gallus]" 98.89 94 98.88 98.88 2.94e-57 EMBL CAG46970 "SMT3H1 [Homo sapiens]" 98.89 103 100.00 100.00 5.42e-58 EMBL CAG46985 "SMT3H1 [Homo sapiens]" 98.89 103 100.00 100.00 5.42e-58 EMBL CAJ81372 "SMT3 suppressor of mif two 3 homolog 2 (yeast) [Xenopus (Silurana) tropicalis]" 98.89 94 98.88 100.00 2.24e-57 GB AAC99333 "Smt3A protein [Mus musculus]" 98.89 110 100.00 100.00 1.05e-57 GB AAH00036 "SMT3 suppressor of mif two 3 homolog 3 (S. cerevisiae) [Homo sapiens]" 98.89 103 100.00 100.00 5.42e-58 GB AAH08420 "SMT3 suppressor of mif two 3 homolog 3 (S. cerevisiae) [Homo sapiens]" 98.89 103 100.00 100.00 5.42e-58 GB AAH54172 "Sumo3 protein [Xenopus laevis]" 98.89 94 98.88 100.00 2.24e-57 GB AAH58303 "SMT3 suppressor of mif two 3 homolog 3 (yeast) [Danio rerio]" 98.89 94 97.75 100.00 1.03e-56 REF NP_001002677 "small ubiquitin-related modifier 3 precursor [Danio rerio]" 98.89 94 98.88 100.00 2.44e-57 REF NP_001004853 "small ubiquitin-related modifier 3 [Xenopus (Silurana) tropicalis]" 98.89 94 98.88 100.00 2.24e-57 REF NP_001019466 "small ubiquitin-related modifier 3 precursor [Rattus norvegicus]" 98.89 110 100.00 100.00 7.63e-58 REF NP_001069917 "small ubiquitin-related modifier 3 precursor [Bos taurus]" 98.89 104 100.00 100.00 3.49e-58 REF NP_001072966 "small ubiquitin-related modifier 3 precursor [Gallus gallus]" 98.89 94 98.88 98.88 2.94e-57 SP P55854 "RecName: Full=Small ubiquitin-related modifier 3; Short=SUMO-3; AltName: Full=SMT3 homolog 1; AltName: Full=SUMO-2; AltName: Fu" 98.89 103 100.00 100.00 5.42e-58 SP Q17QV3 "RecName: Full=Small ubiquitin-related modifier 3; Short=SUMO-3; Flags: Precursor [Bos taurus]" 98.89 104 100.00 100.00 3.49e-58 SP Q5XIF4 "RecName: Full=Small ubiquitin-related modifier 3; Short=SUMO-3; Flags: Precursor [Rattus norvegicus]" 98.89 110 100.00 100.00 7.63e-58 SP Q5ZHQ1 "RecName: Full=Small ubiquitin-related modifier 3; Short=SUMO-3; Flags: Precursor [Gallus gallus]" 98.89 94 98.88 98.88 2.94e-57 SP Q6DI05 "RecName: Full=Small ubiquitin-related modifier 3; Short=SUMO-3; AltName: Full=SUMO-3-B; Flags: Precursor [Danio rerio]" 98.89 94 97.75 100.00 6.44e-57 TPG DAA22297 "TPA: small ubiquitin-related modifier 3-like [Bos taurus]" 97.78 104 97.73 100.00 2.22e-56 TPG DAA33002 "TPA: small ubiquitin-related modifier 3 precursor [Bos taurus]" 98.89 104 100.00 100.00 3.49e-58 stop_ save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_3 _Molecular_mass 2713.963 _Mol_thiol_state . _Details . _Residue_count 25 _Mol_residue_sequence ; TVGDEIVDLTCESLEPVVVD LTHND ; loop_ _Residue_seq_code _Residue_label 1 THR 2 VAL 3 GLY 4 ASP 5 GLU 6 ILE 7 VAL 8 ASP 9 LEU 10 THR 11 CYS 12 GLU 13 SER 14 LEU 15 GLU 16 PRO 17 VAL 18 VAL 19 VAL 20 ASP 21 LEU 22 THR 23 HIS 24 ASN 25 ASP 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 2MP2 "Solution Structure Of Sumo Dimer In Complex With Sim2-3 From Rnf4" 100.00 25 100.00 100.00 6.71e-07 DBJ BAB31585 "unnamed protein product [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 DBJ BAC41119 "unnamed protein product [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 DBJ BAE26531 "unnamed protein product [Mus musculus]" 100.00 202 100.00 100.00 8.30e-07 DBJ BAE27641 "unnamed protein product [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 DBJ BAE30125 "unnamed protein product [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 GB AAC35248 "small nuclear RING finger protein [Rattus norvegicus]" 100.00 194 100.00 100.00 5.77e-07 GB AAC53539 "Rnf4 [Mus musculus]" 100.00 163 100.00 100.00 6.87e-07 GB AAF00620 "ring finger protein 4 [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 GB AAH03282 "Ring finger protein 4 [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 GB AAH62024 "Rnf4 protein [Rattus norvegicus]" 100.00 194 100.00 100.00 5.77e-07 REF NP_001291198 "E3 ubiquitin-protein ligase RNF4 [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 REF NP_001291199 "E3 ubiquitin-protein ligase RNF4 [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 REF NP_035408 "E3 ubiquitin-protein ligase RNF4 [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 REF NP_062055 "E3 ubiquitin-protein ligase RNF4 [Rattus norvegicus]" 100.00 194 100.00 100.00 5.77e-07 REF XP_006503868 "PREDICTED: E3 ubiquitin-protein ligase RNF4 isoform X3 [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 SP O88846 "RecName: Full=E3 ubiquitin-protein ligase RNF4; AltName: Full=RING finger protein 4; AltName: Full=Small nuclear ring finger pr" 100.00 194 100.00 100.00 5.77e-07 SP Q9QZS2 "RecName: Full=E3 ubiquitin-protein ligase RNF4; AltName: Full=RING finger protein 4 [Mus musculus]" 100.00 194 100.00 100.00 6.27e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens $entity_3 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 $entity_1 'recombinant technology' . . . 'BL21 DE3' pHIS-TEV-30a $entity_2 'recombinant technology' . . . 'BL21 DE3' pHIS-TEV-30a $entity_3 'chemical synthesis' . . . . . 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 0.3 mM '[U-99% 13C; U-99% 15N]' $entity_2 0.3 mM 'natural abundance' $entity_3 1.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM 'natural abundance' $entity_2 0.3 mM '[U-99% 13C; U-99% 15N]' $entity_3 1.0 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM '[U-99% 13C; U-99% 15N]' $entity_2 0.3 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'the two SUMO chains are linked through an isopeptide bond' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.3 mM 'natural abundance' $entity_2 0.3 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 temperature 303 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 0.1 . M 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 water H 1 protons ppm 4.7 internal direct . . . 1 na C 13 carbon ppm 0 na indirect . . . 0.251449530 na N 15 nitrogen ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $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 1 1 GLY CA C 43.440 0.000 1 2 2 2 SER HA H 4.546 0.000 1 3 2 2 SER C C 174.463 0.000 1 4 2 2 SER CA C 58.692 0.000 1 5 2 2 SER CB C 63.482 0.000 1 6 3 3 GLU H H 8.745 0.000 1 7 3 3 GLU HA H 4.359 0.000 1 8 3 3 GLU HB2 H 2.105 0.000 2 9 3 3 GLU HB3 H 1.977 0.000 2 10 3 3 GLU HG2 H 2.304 0.000 2 11 3 3 GLU HG3 H 2.267 0.000 2 12 3 3 GLU C C 176.222 0.000 1 13 3 3 GLU CA C 56.680 0.000 1 14 3 3 GLU CB C 29.876 0.000 1 15 3 3 GLU CG C 36.312 0.000 1 16 3 3 GLU N N 122.768 0.000 1 17 4 4 GLU H H 8.341 0.000 1 18 4 4 GLU HA H 4.339 0.000 1 19 4 4 GLU HB2 H 2.085 0.000 2 20 4 4 GLU HB3 H 1.976 0.000 2 21 4 4 GLU HG2 H 2.261 0.000 2 22 4 4 GLU HG3 H 2.308 0.000 2 23 4 4 GLU C C 176.122 0.000 1 24 4 4 GLU CA C 56.628 0.000 1 25 4 4 GLU CB C 30.171 0.000 1 26 4 4 GLU CG C 36.403 0.000 1 27 4 4 GLU N N 122.107 0.000 1 28 5 5 LYS H H 8.310 0.000 1 29 5 5 LYS HA H 4.646 0.000 1 30 5 5 LYS HB2 H 1.767 0.000 2 31 5 5 LYS HB3 H 1.868 0.000 2 32 5 5 LYS HG2 H 1.490 0.000 2 33 5 5 LYS HG3 H 1.536 0.000 2 34 5 5 LYS HD2 H 1.754 0.000 2 35 5 5 LYS HD3 H 1.719 0.000 2 36 5 5 LYS HE2 H 3.064 0.000 2 37 5 5 LYS HE3 H 3.035 0.000 2 38 5 5 LYS C C 174.480 0.000 1 39 5 5 LYS CA C 54.397 0.000 1 40 5 5 LYS CB C 32.576 0.000 1 41 5 5 LYS CG C 24.553 0.000 1 42 5 5 LYS CD C 29.104 0.000 1 43 5 5 LYS CE C 42.030 0.000 1 44 5 5 LYS N N 123.917 0.000 1 45 6 6 PRO HA H 4.477 0.000 1 46 6 6 PRO HB2 H 2.351 0.000 2 47 6 6 PRO HB3 H 1.927 0.000 2 48 6 6 PRO HG2 H 2.065 0.000 2 49 6 6 PRO HG3 H 2.027 0.000 2 50 6 6 PRO HD2 H 3.850 0.000 2 51 6 6 PRO HD3 H 3.659 0.000 2 52 6 6 PRO C C 176.966 0.000 1 53 6 6 PRO CA C 63.114 0.000 1 54 6 6 PRO CB C 32.898 0.000 1 55 6 6 PRO CG C 27.471 0.000 1 56 6 6 PRO CD C 50.773 0.000 1 57 7 7 LYS H H 8.460 0.000 1 58 7 7 LYS HA H 4.319 0.000 1 59 7 7 LYS HB2 H 1.860 0.000 2 60 7 7 LYS HB3 H 1.794 0.000 2 61 7 7 LYS HG2 H 1.493 0.000 2 62 7 7 LYS HG3 H 1.531 0.000 2 63 7 7 LYS HD2 H 1.733 0.000 1 64 7 7 LYS HD3 H 1.733 0.000 1 65 7 7 LYS HE2 H 3.043 0.000 1 66 7 7 LYS HE3 H 3.043 0.000 1 67 7 7 LYS C C 176.622 0.000 1 68 7 7 LYS CA C 56.628 0.000 1 69 7 7 LYS CB C 33.113 0.000 1 70 7 7 LYS CG C 24.979 0.000 1 71 7 7 LYS CD C 29.275 0.000 1 72 7 7 LYS CE C 42.344 0.000 1 73 7 7 LYS N N 122.152 0.000 1 74 8 8 GLU H H 8.430 0.000 1 75 8 8 GLU HA H 4.359 0.000 1 76 8 8 GLU HB2 H 2.099 0.000 2 77 8 8 GLU HB3 H 1.977 0.000 2 78 8 8 GLU HG2 H 2.304 0.000 2 79 8 8 GLU HG3 H 2.263 0.000 2 80 8 8 GLU C C 176.883 0.000 1 81 8 8 GLU CA C 56.849 0.000 1 82 8 8 GLU CB C 30.392 0.000 1 83 8 8 GLU CG C 36.403 0.000 1 84 8 8 GLU N N 121.879 0.000 1 85 9 9 GLY H H 8.434 0.000 1 86 9 9 GLY HA2 H 4.073 0.000 2 87 9 9 GLY HA3 H 3.965 0.000 2 88 9 9 GLY C C 174.019 0.000 1 89 9 9 GLY CA C 45.426 0.000 1 90 9 9 GLY N N 110.130 0.000 1 91 10 10 VAL H H 7.917 0.000 1 92 10 10 VAL HA H 4.201 0.000 1 93 10 10 VAL HB H 2.114 0.000 1 94 10 10 VAL HG1 H 0.958 0.000 2 95 10 10 VAL HG2 H 0.933 0.000 2 96 10 10 VAL C C 176.142 0.000 1 97 10 10 VAL CA C 61.713 0.000 1 98 10 10 VAL CB C 32.677 0.000 1 99 10 10 VAL CG1 C 21.142 0.000 2 100 10 10 VAL CG2 C 20.509 0.000 2 101 10 10 VAL N N 118.971 0.000 1 102 11 11 LYS H H 8.410 0.000 1 103 11 11 LYS HA H 4.418 0.000 1 104 11 11 LYS HB2 H 1.849 0.000 2 105 11 11 LYS HB3 H 1.770 0.000 2 106 11 11 LYS HG2 H 1.415 0.000 2 107 11 11 LYS HG3 H 1.345 0.000 2 108 11 11 LYS HD2 H 1.526 0.000 1 109 11 11 LYS HD3 H 1.526 0.000 1 110 11 11 LYS HE2 H 3.206 0.000 1 111 11 11 LYS HE3 H 3.206 0.000 1 112 11 11 LYS C C 176.903 0.000 1 113 11 11 LYS CA C 56.849 0.000 1 114 11 11 LYS CB C 33.193 0.000 1 115 11 11 LYS CG C 25.254 0.000 1 116 11 11 LYS CD C 30.737 0.000 1 117 11 11 LYS CE C 41.795 0.000 1 118 11 11 LYS N N 125.201 0.000 1 119 12 12 THR H H 8.137 0.000 1 120 12 12 THR HA H 4.388 0.000 1 121 12 12 THR HB H 4.300 0.000 1 122 12 12 THR HG2 H 1.222 0.000 1 123 12 12 THR C C 174.560 0.000 1 124 12 12 THR CA C 61.861 0.000 1 125 12 12 THR CB C 69.894 0.000 1 126 12 12 THR CG2 C 21.598 0.000 1 127 12 12 THR N N 115.156 0.000 1 128 13 13 GLU H H 8.476 0.000 1 129 13 13 GLU HA H 4.359 0.000 1 130 13 13 GLU HB2 H 2.105 0.000 2 131 13 13 GLU HB3 H 1.977 0.000 2 132 13 13 GLU HG2 H 2.301 0.000 2 133 13 13 GLU HG3 H 2.268 0.000 2 134 13 13 GLU C C 176.142 0.000 1 135 13 13 GLU CA C 56.923 0.000 1 136 13 13 GLU CB C 30.245 0.000 1 137 13 13 GLU CG C 36.403 0.000 1 138 13 13 GLU N N 122.933 0.000 1 139 14 14 ASN H H 8.528 0.000 1 140 14 14 ASN HA H 4.900 0.000 1 141 14 14 ASN HB2 H 2.941 0.000 2 142 14 14 ASN HB3 H 2.764 0.000 2 143 14 14 ASN HD21 H 7.608 0.000 1 144 14 14 ASN HD22 H 6.834 0.000 1 145 14 14 ASN C C 174.940 0.000 1 146 14 14 ASN CA C 53.238 0.000 1 147 14 14 ASN CB C 39.015 0.000 1 148 14 14 ASN N N 120.087 0.000 1 149 14 14 ASN ND2 N 112.494 0.000 1 150 15 15 ASP H H 8.429 0.000 1 151 15 15 ASP HA H 4.703 0.000 1 152 15 15 ASP HB2 H 2.735 0.000 2 153 15 15 ASP HB3 H 2.695 0.000 2 154 15 15 ASP C C 175.781 0.000 1 155 15 15 ASP CA C 54.344 0.000 1 156 15 15 ASP CB C 41.226 0.000 1 157 15 15 ASP N N 120.404 0.000 1 158 16 16 HIS H H 8.102 0.000 1 159 16 16 HIS HA H 4.989 0.000 1 160 16 16 HIS HB2 H 2.961 0.000 2 161 16 16 HIS HB3 H 2.843 0.000 2 162 16 16 HIS HD1 H 6.610 0.000 1 163 16 16 HIS HD2 H 6.610 0.000 1 164 16 16 HIS C C 174.620 0.000 1 165 16 16 HIS CA C 56.923 0.000 1 166 16 16 HIS CB C 32.308 0.000 1 167 16 16 HIS CD2 C 122.639 0.000 1 168 16 16 HIS N N 117.390 0.000 1 169 17 17 ILE H H 9.119 0.000 1 170 17 17 ILE HA H 4.684 0.000 1 171 17 17 ILE HB H 1.671 0.000 1 172 17 17 ILE HG12 H 0.918 0.000 2 173 17 17 ILE HG13 H 1.398 0.000 2 174 17 17 ILE HG2 H 0.768 0.000 1 175 17 17 ILE HD1 H 0.526 0.000 1 176 17 17 ILE C C 172.698 0.000 1 177 17 17 ILE CA C 60.018 0.000 1 178 17 17 ILE CB C 42.257 0.000 1 179 17 17 ILE CG1 C 26.646 0.000 1 180 17 17 ILE CG2 C 17.028 0.000 1 181 17 17 ILE CD1 C 14.561 0.000 1 182 17 17 ILE N N 117.630 0.000 1 183 18 18 ASN H H 8.987 0.000 1 184 18 18 ASN HA H 5.520 0.000 1 185 18 18 ASN HB2 H 2.764 0.000 2 186 18 18 ASN HB3 H 2.567 0.000 2 187 18 18 ASN HD21 H 8.060 0.000 1 188 18 18 ASN HD22 H 6.760 0.000 1 189 18 18 ASN C C 174.620 0.000 1 190 18 18 ASN CA C 52.428 0.000 1 191 18 18 ASN CB C 40.562 0.000 1 192 18 18 ASN N N 122.933 0.000 1 193 18 18 ASN ND2 N 114.470 0.000 1 194 19 19 LEU H H 9.040 0.000 1 195 19 19 LEU HA H 5.146 0.000 1 196 19 19 LEU HB2 H 1.465 0.000 2 197 19 19 LEU HB3 H 1.258 0.000 2 198 19 19 LEU HG H 1.457 0.000 1 199 19 19 LEU HD1 H 0.682 0.000 2 200 19 19 LEU HD2 H 0.887 0.000 2 201 19 19 LEU C C 175.821 0.000 1 202 19 19 LEU CA C 53.017 0.000 1 203 19 19 LEU CB C 46.900 0.000 1 204 19 19 LEU CG C 26.776 0.000 1 205 19 19 LEU CD1 C 26.485 0.000 2 206 19 19 LEU CD2 C 24.391 0.000 2 207 19 19 LEU N N 123.398 0.000 1 208 20 20 LYS H H 8.652 0.000 1 209 20 20 LYS HA H 4.975 0.000 1 210 20 20 LYS HB2 H 1.965 0.000 2 211 20 20 LYS HB3 H 1.591 0.000 2 212 20 20 LYS HG2 H 1.332 0.000 2 213 20 20 LYS HG3 H 1.282 0.000 2 214 20 20 LYS HD2 H 1.639 0.000 2 215 20 20 LYS HD3 H 1.643 0.000 2 216 20 20 LYS HE2 H 2.940 0.000 2 217 20 20 LYS HE3 H 2.912 0.000 2 218 20 20 LYS C C 175.181 0.000 1 219 20 20 LYS CA C 55.302 0.000 1 220 20 20 LYS CB C 34.740 0.000 1 221 20 20 LYS CG C 25.985 0.000 1 222 20 20 LYS CD C 29.275 0.000 1 223 20 20 LYS CE C 42.144 0.000 1 224 20 20 LYS N N 120.336 0.000 1 225 21 21 VAL H H 9.168 0.000 1 226 21 21 VAL HA H 4.959 0.000 1 227 21 21 VAL HB H 2.075 0.000 1 228 21 21 VAL HG1 H 0.124 0.000 2 229 21 21 VAL HG2 H 0.795 0.000 2 230 21 21 VAL C C 175.381 0.000 1 231 21 21 VAL CA C 61.419 0.000 1 232 21 21 VAL CB C 32.603 0.000 1 233 21 21 VAL CG1 C 22.420 0.000 2 234 21 21 VAL CG2 C 21.781 0.000 2 235 21 21 VAL N N 121.649 0.000 1 236 22 22 ALA H H 9.283 0.000 1 237 22 22 ALA HA H 5.333 0.000 1 238 22 22 ALA HB H 1.465 0.000 1 239 22 22 ALA C C 176.943 0.000 1 240 22 22 ALA CA C 51.027 0.000 1 241 22 22 ALA CB C 21.254 0.000 1 242 22 22 ALA N N 109.870 0.000 1 243 23 23 GLY H H 8.641 0.000 1 244 23 23 GLY HA2 H 4.644 0.000 2 245 23 23 GLY HA3 H 3.867 0.000 2 246 23 23 GLY C C 175.982 0.000 1 247 23 23 GLY CA C 44.026 0.000 1 248 23 23 GLY N N 109.761 0.000 1 249 24 24 GLN H H 8.962 0.000 1 250 24 24 GLN HA H 4.250 0.000 1 251 24 24 GLN HB2 H 2.272 0.000 2 252 24 24 GLN HB3 H 2.107 0.000 2 253 24 24 GLN HG2 H 2.513 0.000 2 254 24 24 GLN HG3 H 2.471 0.000 2 255 24 24 GLN HE21 H 7.583 0.000 1 256 24 24 GLN HE22 H 6.962 0.000 1 257 24 24 GLN C C 175.962 0.000 1 258 24 24 GLN CA C 57.955 0.000 1 259 24 24 GLN CB C 28.771 0.000 1 260 24 24 GLN CG C 34.644 0.000 1 261 24 24 GLN N N 120.686 0.000 1 262 24 24 GLN NE2 N 113.572 0.000 1 263 25 25 ASP H H 8.323 0.000 1 264 25 25 ASP HA H 4.575 0.000 1 265 25 25 ASP HB2 H 3.109 0.000 2 266 25 25 ASP HB3 H 2.725 0.000 2 267 25 25 ASP C C 176.883 0.000 1 268 25 25 ASP CA C 53.091 0.000 1 269 25 25 ASP CB C 40.194 0.000 1 270 25 25 ASP N N 116.929 0.000 1 271 26 26 GLY H H 7.913 0.000 1 272 26 26 GLY HA2 H 4.359 0.000 2 273 26 26 GLY HA3 H 3.817 0.000 2 274 26 26 GLY C C 174.380 0.000 1 275 26 26 GLY CA C 45.279 0.000 1 276 26 26 GLY N N 108.253 0.000 1 277 27 27 SER H H 8.012 0.000 1 278 27 27 SER HA H 4.408 0.000 1 279 27 27 SER HB2 H 3.995 0.000 2 280 27 27 SER HB3 H 3.935 0.000 2 281 27 27 SER C C 174.480 0.000 1 282 27 27 SER CA C 58.471 0.000 1 283 27 27 SER CB C 64.293 0.000 1 284 27 27 SER N N 116.844 0.000 1 285 28 28 VAL H H 8.523 0.000 1 286 28 28 VAL HA H 5.058 0.000 1 287 28 28 VAL HB H 1.986 0.000 1 288 28 28 VAL HG1 H 0.992 0.000 2 289 28 28 VAL HG2 H 0.893 0.000 2 290 28 28 VAL C C 175.501 0.000 1 291 28 28 VAL CA C 62.008 0.000 1 292 28 28 VAL CB C 35.109 0.000 1 293 28 28 VAL CG1 C 21.974 0.000 2 294 28 28 VAL CG2 C 21.189 0.000 2 295 28 28 VAL N N 122.467 0.000 1 296 29 29 VAL H H 8.635 0.000 1 297 29 29 VAL HA H 4.400 0.000 1 298 29 29 VAL HB H 2.131 0.000 1 299 29 29 VAL HG1 H 0.840 0.000 2 300 29 29 VAL HG2 H 1.124 0.000 2 301 29 29 VAL C C 174.300 0.000 1 302 29 29 VAL CA C 61.566 0.000 1 303 29 29 VAL CB C 35.035 0.000 1 304 29 29 VAL CG1 C 22.641 0.000 2 305 29 29 VAL CG2 C 21.640 0.000 2 306 29 29 VAL N N 126.958 0.000 1 307 30 30 GLN H H 8.447 0.000 1 308 30 30 GLN HA H 5.274 0.000 1 309 30 30 GLN HB2 H 2.124 0.000 2 310 30 30 GLN HB3 H 1.888 0.000 2 311 30 30 GLN HG2 H 2.253 0.000 2 312 30 30 GLN HG3 H 2.181 0.000 2 313 30 30 GLN HE21 H 7.376 0.000 1 314 30 30 GLN HE22 H 6.886 0.000 1 315 30 30 GLN C C 174.800 0.000 1 316 30 30 GLN CA C 55.375 0.000 1 317 30 30 GLN CB C 30.908 0.000 1 318 30 30 GLN CG C 34.587 0.000 1 319 30 30 GLN N N 125.091 0.000 1 320 30 30 GLN NE2 N 111.595 0.000 1 321 31 31 PHE H H 9.108 0.000 1 322 31 31 PHE HA H 4.763 0.000 1 323 31 31 PHE HB2 H 2.583 0.000 2 324 31 31 PHE HB3 H 3.008 0.000 2 325 31 31 PHE HD1 H 7.270 0.000 1 326 31 31 PHE HD2 H 7.270 0.000 1 327 31 31 PHE C C 173.619 0.000 1 328 31 31 PHE CA C 57.586 0.000 1 329 31 31 PHE CB C 44.910 0.000 1 330 31 31 PHE CD1 C 132.481 0.000 1 331 31 31 PHE CD2 C 132.481 0.000 1 332 31 31 PHE N N 121.155 0.000 1 333 32 32 LYS H H 8.470 0.000 1 334 32 32 LYS HA H 5.392 0.000 1 335 32 32 LYS HB2 H 1.691 0.000 2 336 32 32 LYS HB3 H 1.642 0.000 2 337 32 32 LYS HG2 H 1.333 0.000 2 338 32 32 LYS HG3 H 1.223 0.000 2 339 32 32 LYS HD2 H 1.471 0.000 2 340 32 32 LYS HD3 H 1.449 0.000 2 341 32 32 LYS HE2 H 2.720 0.000 2 342 32 32 LYS HE3 H 2.687 0.000 2 343 32 32 LYS C C 176.142 0.000 1 344 32 32 LYS CA C 55.597 0.000 1 345 32 32 LYS CB C 33.856 0.000 1 346 32 32 LYS CG C 24.917 0.000 1 347 32 32 LYS CD C 29.191 0.000 1 348 32 32 LYS CE C 41.745 0.000 1 349 32 32 LYS N N 123.003 0.000 1 350 33 33 ILE H H 8.939 0.000 1 351 33 33 ILE HA H 4.893 0.000 1 352 33 33 ILE HB H 1.878 0.000 1 353 33 33 ILE HG12 H 1.495 0.000 2 354 33 33 ILE HG13 H 1.330 0.000 2 355 33 33 ILE HG2 H 0.837 0.000 1 356 33 33 ILE HD1 H 0.725 0.000 1 357 33 33 ILE C C 173.739 0.000 1 358 33 33 ILE CA C 59.502 0.000 1 359 33 33 ILE CB C 42.331 0.000 1 360 33 33 ILE CG1 C 26.630 0.000 1 361 33 33 ILE CG2 C 16.633 0.000 1 362 33 33 ILE CD1 C 14.552 0.000 1 363 33 33 ILE N N 122.310 0.000 1 364 34 34 LYS H H 8.210 0.000 1 365 34 34 LYS HA H 4.585 0.000 1 366 34 34 LYS HB2 H 1.868 0.000 2 367 34 34 LYS HB3 H 1.790 0.000 2 368 34 34 LYS HG2 H 0.861 0.000 2 369 34 34 LYS HG3 H 1.294 0.000 2 370 34 34 LYS HD2 H 1.593 0.000 2 371 34 34 LYS HD3 H 1.575 0.000 2 372 34 34 LYS HE2 H 2.935 0.000 2 373 34 34 LYS HE3 H 2.910 0.000 2 374 34 34 LYS C C 178.545 0.000 1 375 34 34 LYS CA C 56.997 0.000 1 376 34 34 LYS CB C 32.382 0.000 1 377 34 34 LYS CG C 26.046 0.000 1 378 34 34 LYS CD C 29.383 0.000 1 379 34 34 LYS CE C 42.029 0.000 1 380 34 34 LYS N N 123.261 0.000 1 381 35 35 ARG H H 8.307 0.000 1 382 35 35 ARG HA H 3.660 0.000 1 383 35 35 ARG HB2 H 1.594 0.000 2 384 35 35 ARG HB3 H 1.496 0.000 2 385 35 35 ARG HG2 H 1.324 0.000 2 386 35 35 ARG HG3 H 1.485 0.000 2 387 35 35 ARG HD2 H 3.221 0.000 2 388 35 35 ARG HD3 H 3.172 0.000 2 389 35 35 ARG C C 175.741 0.000 1 390 35 35 ARG CA C 59.945 0.000 1 391 35 35 ARG CB C 30.392 0.000 1 392 35 35 ARG CG C 29.495 0.000 1 393 35 35 ARG CD C 42.996 0.000 1 394 35 35 ARG N N 118.129 0.000 1 395 36 36 HIS H H 7.695 0.000 1 396 36 36 HIS HA H 4.851 0.000 1 397 36 36 HIS HB2 H 3.394 0.000 2 398 36 36 HIS HB3 H 2.990 0.000 2 399 36 36 HIS HD1 H 7.045 0.000 1 400 36 36 HIS HD2 H 7.045 0.000 1 401 36 36 HIS C C 174.520 0.000 1 402 36 36 HIS CA C 54.933 0.000 1 403 36 36 HIS CB C 29.434 0.000 1 404 36 36 HIS CD2 C 119.359 0.000 1 405 36 36 HIS N N 111.553 0.000 1 406 37 37 THR H H 7.368 0.000 1 407 37 37 THR HA H 4.600 0.000 1 408 37 37 THR HB H 4.110 0.000 1 409 37 37 THR HG2 H 1.448 0.000 1 410 37 37 THR C C 170.935 0.000 1 411 37 37 THR CA C 61.050 0.000 1 412 37 37 THR CB C 70.926 0.000 1 413 37 37 THR CG2 C 21.617 0.000 1 414 37 37 THR N N 121.061 0.000 1 415 38 38 PRO HA H 4.329 0.000 1 416 38 38 PRO HB2 H 2.370 0.000 2 417 38 38 PRO HB3 H 2.154 0.000 2 418 38 38 PRO HG2 H 2.153 0.000 2 419 38 38 PRO HG3 H 1.997 0.000 2 420 38 38 PRO HD2 H 3.661 0.000 2 421 38 38 PRO HD3 H 3.853 0.000 2 422 38 38 PRO C C 178.405 0.000 1 423 38 38 PRO CA C 62.819 0.000 1 424 38 38 PRO CB C 32.161 0.000 1 425 38 38 PRO CG C 27.921 0.000 1 426 38 38 PRO CD C 51.201 0.000 1 427 39 39 LEU H H 9.055 0.000 1 428 39 39 LEU HA H 3.837 0.000 1 429 39 39 LEU HB2 H 1.722 0.000 2 430 39 39 LEU HB3 H 1.721 0.000 2 431 39 39 LEU HG H 1.565 0.000 1 432 39 39 LEU HD1 H 0.615 0.000 2 433 39 39 LEU HD2 H 0.649 0.000 2 434 39 39 LEU C C 177.524 0.000 1 435 39 39 LEU CA C 57.513 0.000 1 436 39 39 LEU CB C 41.815 0.000 1 437 39 39 LEU CG C 29.104 0.000 1 438 39 39 LEU CD1 C 26.555 0.000 2 439 39 39 LEU CD2 C 24.553 0.000 2 440 39 39 LEU N N 122.577 0.000 1 441 40 40 SER H H 8.402 0.000 1 442 40 40 SER HA H 4.406 0.000 1 443 40 40 SER HB2 H 4.228 0.000 2 444 40 40 SER HB3 H 4.260 0.000 2 445 40 40 SER C C 176.105 0.000 1 446 40 40 SER CA C 61.566 0.000 1 447 40 40 SER CB C 61.713 0.000 1 448 40 40 SER N N 115.800 0.000 1 449 41 41 LYS H H 7.726 0.000 1 450 41 41 LYS HA H 4.034 0.000 1 451 41 41 LYS HB2 H 1.927 0.000 2 452 41 41 LYS HB3 H 1.806 0.000 2 453 41 41 LYS HG2 H 1.595 0.000 2 454 41 41 LYS HG3 H 1.470 0.000 2 455 41 41 LYS HD2 H 1.722 0.000 2 456 41 41 LYS HD3 H 1.762 0.000 2 457 41 41 LYS HE2 H 3.072 0.000 2 458 41 41 LYS HE3 H 3.005 0.000 2 459 41 41 LYS C C 179.086 0.000 1 460 41 41 LYS CA C 60.018 0.000 1 461 41 41 LYS CB C 32.161 0.000 1 462 41 41 LYS CG C 25.490 0.000 1 463 41 41 LYS CD C 29.230 0.000 1 464 41 41 LYS CE C 42.009 0.000 1 465 41 41 LYS N N 119.662 0.000 1 466 42 42 LEU H H 6.945 0.000 1 467 42 42 LEU HA H 3.650 0.000 1 468 42 42 LEU HB2 H 1.470 0.000 2 469 42 42 LEU HB3 H 1.390 0.000 2 470 42 42 LEU HG H 0.424 0.000 1 471 42 42 LEU HD1 H 0.759 0.000 2 472 42 42 LEU HD2 H 0.242 0.000 2 473 42 42 LEU C C 177.323 0.000 1 474 42 42 LEU CA C 57.955 0.000 1 475 42 42 LEU CB C 42.110 0.000 1 476 42 42 LEU CG C 27.404 0.000 1 477 42 42 LEU CD1 C 26.596 0.000 2 478 42 42 LEU CD2 C 24.131 0.000 2 479 42 42 LEU N N 121.659 0.000 1 480 43 43 MET H H 8.255 0.000 1 481 43 43 MET HA H 3.345 0.000 1 482 43 43 MET HB2 H 1.741 0.000 2 483 43 43 MET HB3 H 1.750 0.000 2 484 43 43 MET HG2 H 1.922 0.000 2 485 43 43 MET HG3 H 1.927 0.000 2 486 43 43 MET HE H 1.535 0.000 1 487 43 43 MET C C 177.864 0.000 1 488 43 43 MET CA C 59.786 0.000 1 489 43 43 MET CB C 32.898 0.000 1 490 43 43 MET CG C 31.527 0.000 1 491 43 43 MET CE C 17.601 0.000 1 492 43 43 MET N N 119.058 0.000 1 493 44 44 LYS H H 8.250 0.000 1 494 44 44 LYS HA H 4.044 0.000 1 495 44 44 LYS HB2 H 1.927 0.000 2 496 44 44 LYS HB3 H 1.880 0.000 2 497 44 44 LYS HG2 H 1.601 0.000 2 498 44 44 LYS HG3 H 1.481 0.000 2 499 44 44 LYS HD2 H 1.718 0.000 2 500 44 44 LYS HD3 H 1.770 0.000 2 501 44 44 LYS HE2 H 3.003 0.000 2 502 44 44 LYS HE3 H 3.066 0.000 2 503 44 44 LYS C C 178.665 0.000 1 504 44 44 LYS CA C 60.092 0.000 1 505 44 44 LYS CB C 32.456 0.000 1 506 44 44 LYS CG C 25.528 0.000 1 507 44 44 LYS CD C 29.275 0.000 1 508 44 44 LYS CE C 41.978 0.000 1 509 44 44 LYS N N 118.557 0.000 1 510 45 45 ALA H H 7.513 0.000 1 511 45 45 ALA HA H 4.300 0.000 1 512 45 45 ALA HB H 1.583 0.000 1 513 45 45 ALA C C 180.728 0.000 1 514 45 45 ALA CA C 55.228 0.000 1 515 45 45 ALA CB C 18.674 0.000 1 516 45 45 ALA N N 121.610 0.000 1 517 46 46 TYR H H 8.829 0.000 1 518 46 46 TYR HA H 4.146 0.000 1 519 46 46 TYR HB2 H 3.323 0.000 2 520 46 46 TYR HB3 H 3.077 0.000 2 521 46 46 TYR HD1 H 7.132 0.000 1 522 46 46 TYR HD2 H 7.132 0.000 1 523 46 46 TYR HE1 H 7.286 0.000 1 524 46 46 TYR HE2 H 7.286 0.000 1 525 46 46 TYR C C 177.043 0.000 1 526 46 46 TYR CA C 63.114 0.000 1 527 46 46 TYR CB C 38.425 0.000 1 528 46 46 TYR CD1 C 132.481 0.000 1 529 46 46 TYR CD2 C 132.481 0.000 1 530 46 46 TYR CE1 C 130.840 0.000 1 531 46 46 TYR CE2 C 130.840 0.000 1 532 46 46 TYR N N 119.931 0.000 1 533 47 47 CYS H H 8.383 0.000 1 534 47 47 CYS HA H 3.837 0.000 1 535 47 47 CYS HB2 H 3.227 0.000 2 536 47 47 CYS HB3 H 3.138 0.000 2 537 47 47 CYS C C 177.263 0.000 1 538 47 47 CYS CA C 65.767 0.000 1 539 47 47 CYS CB C 26.339 0.000 1 540 47 47 CYS N N 117.057 0.000 1 541 48 48 GLU H H 8.350 0.000 1 542 48 48 GLU HA H 4.113 0.000 1 543 48 48 GLU HB2 H 2.123 0.000 2 544 48 48 GLU HB3 H 2.213 0.000 2 545 48 48 GLU HG2 H 2.488 0.000 2 546 48 48 GLU HG3 H 2.315 0.000 2 547 48 48 GLU C C 179.266 0.000 1 548 48 48 GLU CA C 59.429 0.000 1 549 48 48 GLU CB C 29.581 0.000 1 550 48 48 GLU CG C 36.659 0.000 1 551 48 48 GLU N N 118.880 0.000 1 552 49 49 ARG H H 8.012 0.000 1 553 49 49 ARG HA H 4.123 0.000 1 554 49 49 ARG HB2 H 2.055 0.000 2 555 49 49 ARG HB3 H 2.026 0.000 2 556 49 49 ARG HG2 H 1.852 0.000 2 557 49 49 ARG HG3 H 1.810 0.000 2 558 49 49 ARG HD2 H 3.242 0.000 2 559 49 49 ARG HD3 H 3.211 0.000 2 560 49 49 ARG C C 178.064 0.000 1 561 49 49 ARG CA C 58.416 0.000 1 562 49 49 ARG CB C 30.245 0.000 1 563 49 49 ARG CG C 26.978 0.000 1 564 49 49 ARG CD C 43.434 0.000 1 565 49 49 ARG N N 119.453 0.000 1 566 50 50 GLN H H 7.754 0.000 1 567 50 50 GLN HA H 4.324 0.000 1 568 50 50 GLN HB2 H 2.105 0.000 2 569 50 50 GLN HB3 H 1.445 0.000 2 570 50 50 GLN HG2 H 1.754 0.000 2 571 50 50 GLN HG3 H 1.705 0.000 2 572 50 50 GLN HE21 H 6.761 0.000 1 573 50 50 GLN HE22 H 6.689 0.000 1 574 50 50 GLN C C 176.202 0.000 1 575 50 50 GLN CA C 54.860 0.000 1 576 50 50 GLN CB C 30.539 0.000 1 577 50 50 GLN CG C 33.533 0.000 1 578 50 50 GLN N N 112.732 0.000 1 579 50 50 GLN NE2 N 109.259 0.000 1 580 51 51 GLY H H 7.752 0.000 1 581 51 51 GLY HA2 H 4.024 0.000 2 582 51 51 GLY HA3 H 3.955 0.000 2 583 51 51 GLY C C 174.620 0.000 1 584 51 51 GLY CA C 47.048 0.000 1 585 51 51 GLY N N 109.755 0.000 1 586 52 52 LEU H H 8.051 0.000 1 587 52 52 LEU HA H 4.703 0.000 1 588 52 52 LEU HB2 H 1.540 0.000 2 589 52 52 LEU HB3 H 1.435 0.000 2 590 52 52 LEU HG H 1.427 0.000 1 591 52 52 LEU HD1 H 0.892 0.000 2 592 52 52 LEU HD2 H 0.860 0.000 2 593 52 52 LEU C C 175.962 0.000 1 594 52 52 LEU CA C 53.091 0.000 1 595 52 52 LEU CB C 45.942 0.000 1 596 52 52 LEU CG C 26.469 0.000 1 597 52 52 LEU CD1 C 26.331 0.000 2 598 52 52 LEU CD2 C 22.518 0.000 2 599 52 52 LEU N N 119.092 0.000 1 600 53 53 SER H H 8.484 0.000 1 601 53 53 SER HA H 4.782 0.000 1 602 53 53 SER HB2 H 4.010 0.000 2 603 53 53 SER HB3 H 3.847 0.000 2 604 53 53 SER C C 175.962 0.000 1 605 53 53 SER CA C 56.628 0.000 1 606 53 53 SER CB C 64.514 0.000 1 607 53 53 SER N N 114.615 0.000 1 608 54 54 MET H H 8.935 0.000 1 609 54 54 MET HA H 4.398 0.000 1 610 54 54 MET HB2 H 2.797 0.000 2 611 54 54 MET HB3 H 2.764 0.000 2 612 54 54 MET HG2 H 2.213 0.000 2 613 54 54 MET HG3 H 2.164 0.000 2 614 54 54 MET HE H 2.134 0.000 1 615 54 54 MET C C 177.403 0.000 1 616 54 54 MET CA C 58.250 0.000 1 617 54 54 MET CB C 32.677 0.000 1 618 54 54 MET CG C 33.023 0.000 1 619 54 54 MET CE C 17.115 0.000 1 620 54 54 MET N N 126.109 0.000 1 621 55 55 ARG H H 8.006 0.000 1 622 55 55 ARG HA H 4.329 0.000 1 623 55 55 ARG HB2 H 1.977 0.000 2 624 55 55 ARG HB3 H 1.839 0.000 2 625 55 55 ARG HG2 H 1.717 0.000 2 626 55 55 ARG HG3 H 1.697 0.000 2 627 55 55 ARG HD2 H 3.282 0.000 2 628 55 55 ARG HD3 H 3.247 0.000 2 629 55 55 ARG C C 177.363 0.000 1 630 55 55 ARG CA C 57.881 0.000 1 631 55 55 ARG CB C 30.171 0.000 1 632 55 55 ARG CG C 27.174 0.000 1 633 55 55 ARG CD C 43.063 0.000 1 634 55 55 ARG N N 114.361 0.000 1 635 56 56 GLN H H 7.826 0.000 1 636 56 56 GLN HA H 4.516 0.000 1 637 56 56 GLN HB2 H 2.447 0.000 2 638 56 56 GLN HB3 H 2.202 0.000 2 639 56 56 GLN HG2 H 2.368 0.000 2 640 56 56 GLN HG3 H 2.485 0.000 2 641 56 56 GLN HE21 H 2.387 0.000 1 642 56 56 GLN HE22 H 2.481 0.000 1 643 56 56 GLN C C 175.181 0.000 1 644 56 56 GLN CA C 56.333 0.000 1 645 56 56 GLN CB C 30.982 0.000 1 646 56 56 GLN CG C 34.930 0.000 1 647 56 56 GLN N N 115.649 0.000 1 648 56 56 GLN NE2 N 111.775 0.000 1 649 57 57 ILE H H 7.335 0.000 1 650 57 57 ILE HA H 4.999 0.000 1 651 57 57 ILE HB H 1.711 0.000 1 652 57 57 ILE HG12 H 1.232 0.000 2 653 57 57 ILE HG13 H 1.251 0.000 2 654 57 57 ILE HG2 H 0.691 0.000 1 655 57 57 ILE HD1 H 0.759 0.000 1 656 57 57 ILE C C 174.240 0.000 1 657 57 57 ILE CA C 59.060 0.000 1 658 57 57 ILE CB C 41.373 0.000 1 659 57 57 ILE CG1 C 25.754 0.000 1 660 57 57 ILE CG2 C 19.194 0.000 1 661 57 57 ILE CD1 C 14.465 0.000 1 662 57 57 ILE N N 115.164 0.000 1 663 58 58 ARG H H 8.469 0.000 1 664 58 58 ARG HA H 4.644 0.000 1 665 58 58 ARG HB2 H 1.760 0.000 2 666 58 58 ARG HB3 H 1.337 0.000 2 667 58 58 ARG HG2 H 1.559 0.000 2 668 58 58 ARG HG3 H 1.525 0.000 2 669 58 58 ARG HD2 H 3.318 0.000 2 670 58 58 ARG HD3 H 3.210 0.000 2 671 58 58 ARG C C 173.739 0.000 1 672 58 58 ARG CA C 54.270 0.000 1 673 58 58 ARG CB C 33.487 0.000 1 674 58 58 ARG CG C 26.845 0.000 1 675 58 58 ARG CD C 43.050 0.000 1 676 58 58 ARG N N 121.208 0.000 1 677 59 59 PHE H H 9.009 0.000 1 678 59 59 PHE HA H 5.402 0.000 1 679 59 59 PHE HB2 H 2.951 0.000 2 680 59 59 PHE HB3 H 2.675 0.000 2 681 59 59 PHE HD1 H 7.102 0.000 1 682 59 59 PHE HD2 H 7.102 0.000 1 683 59 59 PHE HE1 H 6.906 0.000 1 684 59 59 PHE HE2 H 6.906 0.000 1 685 59 59 PHE HZ H 7.249 0.000 1 686 59 59 PHE C C 176.042 0.000 1 687 59 59 PHE CA C 56.407 0.000 1 688 59 59 PHE CB C 41.668 0.000 1 689 59 59 PHE CD1 C 132.481 0.000 1 690 59 59 PHE CD2 C 132.481 0.000 1 691 59 59 PHE CE1 C 130.840 0.000 1 692 59 59 PHE CE2 C 130.840 0.000 1 693 59 59 PHE CZ C 129.747 0.000 1 694 59 59 PHE N N 120.155 0.000 1 695 60 60 ARG H H 9.534 0.000 1 696 60 60 ARG HA H 5.284 0.000 1 697 60 60 ARG HB2 H 1.780 0.000 2 698 60 60 ARG HB3 H 1.622 0.000 2 699 60 60 ARG HG2 H 1.474 0.000 2 700 60 60 ARG HG3 H 1.346 0.000 2 701 60 60 ARG HD2 H 2.753 0.000 2 702 60 60 ARG HD3 H 2.784 0.000 2 703 60 60 ARG C C 173.779 0.000 1 704 60 60 ARG CA C 54.933 0.000 1 705 60 60 ARG CB C 35.919 0.000 1 706 60 60 ARG CG C 27.645 0.000 1 707 60 60 ARG CD C 43.574 0.000 1 708 60 60 ARG N N 121.864 0.000 1 709 61 61 PHE H H 9.013 0.000 1 710 61 61 PHE HA H 5.373 0.000 1 711 61 61 PHE HB2 H 3.010 0.000 2 712 61 61 PHE HB3 H 2.892 0.000 2 713 61 61 PHE HD1 H 7.407 0.000 1 714 61 61 PHE HD2 H 7.407 0.000 1 715 61 61 PHE C C 175.161 0.000 1 716 61 61 PHE CA C 55.891 0.000 1 717 61 61 PHE CB C 42.331 0.000 1 718 61 61 PHE CD1 C 131.934 0.000 1 719 61 61 PHE CD2 C 131.934 0.000 1 720 61 61 PHE N N 120.549 0.000 1 721 62 62 ASP H H 9.434 0.000 1 722 62 62 ASP HA H 4.083 0.000 1 723 62 62 ASP HB2 H 2.705 0.000 2 724 62 62 ASP HB3 H 1.474 0.000 2 725 62 62 ASP C C 175.962 0.000 1 726 62 62 ASP CA C 54.712 0.000 1 727 62 62 ASP CB C 39.236 0.000 1 728 62 62 ASP N N 109.043 0.000 1 729 63 63 GLY H H 8.658 0.000 1 730 63 63 GLY HA2 H 4.201 0.000 2 731 63 63 GLY HA3 H 3.522 0.000 2 732 63 63 GLY C C 173.999 0.000 1 733 63 63 GLY CA C 45.426 0.000 1 734 63 63 GLY N N 125.457 0.000 1 735 64 64 GLN H H 7.918 0.000 1 736 64 64 GLN HA H 4.969 0.000 1 737 64 64 GLN HB2 H 2.263 0.000 2 738 64 64 GLN HB3 H 2.118 0.000 2 739 64 64 GLN HG2 H 2.479 0.000 2 740 64 64 GLN HG3 H 2.411 0.000 2 741 64 64 GLN HE21 H 6.876 0.000 1 742 64 64 GLN HE22 H 7.523 0.000 1 743 64 64 GLN C C 173.338 0.000 1 744 64 64 GLN CA C 52.575 0.000 1 745 64 64 GLN CB C 30.171 0.000 1 746 64 64 GLN CG C 33.061 0.000 1 747 64 64 GLN N N 120.818 0.000 1 748 64 64 GLN NE2 N 112.134 0.000 1 749 65 65 PRO HA H 4.792 0.000 1 750 65 65 PRO HB2 H 2.400 0.000 2 751 65 65 PRO HB3 H 2.006 0.000 2 752 65 65 PRO HG2 H 2.018 0.000 2 753 65 65 PRO HG3 H 2.067 0.000 2 754 65 65 PRO HD2 H 3.857 0.000 2 755 65 65 PRO HD3 H 3.663 0.000 2 756 65 65 PRO C C 176.402 0.000 1 757 65 65 PRO CA C 63.114 0.000 1 758 65 65 PRO CB C 32.234 0.000 1 759 65 65 PRO CG C 27.652 0.000 1 760 65 65 PRO CD C 50.916 0.000 1 761 66 66 ILE H H 7.910 0.000 1 762 66 66 ILE HA H 4.467 0.000 1 763 66 66 ILE HB H 1.740 0.000 1 764 66 66 ILE HG12 H 1.464 0.000 2 765 66 66 ILE HG13 H 0.919 0.000 2 766 66 66 ILE HG2 H 0.931 0.000 1 767 66 66 ILE HD1 H 0.701 0.000 1 768 66 66 ILE C C 175.141 0.000 1 769 66 66 ILE CA C 60.313 0.000 1 770 66 66 ILE CB C 40.415 0.000 1 771 66 66 ILE CG1 C 26.658 0.000 1 772 66 66 ILE CG2 C 19.496 0.000 1 773 66 66 ILE CD1 C 14.978 0.000 1 774 66 66 ILE N N 119.457 0.000 1 775 67 67 ASN H H 9.227 0.000 1 776 67 67 ASN HA H 5.038 0.000 1 777 67 67 ASN HB2 H 2.843 0.000 2 778 67 67 ASN HB3 H 2.695 0.000 2 779 67 67 ASN HD21 H 7.970 0.000 1 780 67 67 ASN HD22 H 6.956 0.000 1 781 67 67 ASN C C 176.082 0.000 1 782 67 67 ASN CA C 52.206 0.000 1 783 67 67 ASN CB C 41.226 0.000 1 784 67 67 ASN N N 124.006 0.000 1 785 67 67 ASN ND2 N 116.267 0.000 1 786 68 68 GLU H H 9.067 0.000 1 787 68 68 GLU HA H 3.817 0.000 1 788 68 68 GLU HB2 H 2.110 0.000 2 789 68 68 GLU HB3 H 2.065 0.000 2 790 68 68 GLU HG2 H 2.372 0.000 2 791 68 68 GLU HG3 H 2.305 0.000 2 792 68 68 GLU C C 175.922 0.000 1 793 68 68 GLU CA C 59.945 0.000 1 794 68 68 GLU CB C 30.687 0.000 1 795 68 68 GLU CG C 37.577 0.000 1 796 68 68 GLU N N 120.115 0.000 1 797 69 69 THR H H 7.244 0.000 1 798 69 69 THR HA H 4.231 0.000 1 799 69 69 THR HB H 4.540 0.000 1 800 69 69 THR HG2 H 1.219 0.000 1 801 69 69 THR C C 175.161 0.000 1 802 69 69 THR CA C 61.713 0.000 1 803 69 69 THR CB C 69.452 0.000 1 804 69 69 THR CG2 C 21.840 0.000 1 805 69 69 THR N N 125.213 0.000 1 806 70 70 ASP H H 7.553 0.000 1 807 70 70 ASP HA H 4.841 0.000 1 808 70 70 ASP HB2 H 2.479 0.000 2 809 70 70 ASP HB3 H 2.931 0.000 2 810 70 70 ASP C C 175.121 0.000 1 811 70 70 ASP CA C 55.523 0.000 1 812 70 70 ASP CB C 42.110 0.000 1 813 70 70 ASP N N 123.216 0.000 1 814 71 71 THR H H 7.393 0.000 1 815 71 71 THR HA H 5.119 0.000 1 816 71 71 THR HB H 4.461 0.000 1 817 71 71 THR HG2 H 1.037 0.000 1 818 71 71 THR C C 173.418 0.000 1 819 71 71 THR CA C 57.660 0.000 1 820 71 71 THR CB C 69.673 0.000 1 821 71 71 THR CG2 C 21.104 0.000 1 822 71 71 THR N N 108.459 0.000 1 823 72 72 PRO HA H 4.290 0.000 1 824 72 72 PRO HB2 H 2.173 0.000 2 825 72 72 PRO HB3 H 1.888 0.000 2 826 72 72 PRO HG2 H 2.108 0.000 2 827 72 72 PRO HG3 H 2.130 0.000 2 828 72 72 PRO HD2 H 3.800 0.000 2 829 72 72 PRO HD3 H 4.020 0.000 2 830 72 72 PRO C C 178.765 0.000 1 831 72 72 PRO CA C 65.693 0.000 1 832 72 72 PRO CB C 32.234 0.000 1 833 72 72 PRO CG C 28.110 0.000 1 834 72 72 PRO CD C 51.300 0.000 1 835 73 73 ALA H H 8.234 0.000 1 836 73 73 ALA HA H 4.103 0.000 1 837 73 73 ALA HB H 1.091 0.000 1 838 73 73 ALA C C 181.348 0.000 1 839 73 73 ALA CA C 54.712 0.000 1 840 73 73 ALA CB C 18.379 0.000 1 841 73 73 ALA N N 116.885 0.000 1 842 74 74 GLN H H 7.955 0.000 1 843 74 74 GLN HA H 4.103 0.000 1 844 74 74 GLN HB2 H 2.331 0.000 2 845 74 74 GLN HB3 H 2.213 0.000 2 846 74 74 GLN HG2 H 2.512 0.000 2 847 74 74 GLN HG3 H 2.493 0.000 2 848 74 74 GLN HE21 H 7.469 0.000 1 849 74 74 GLN HE22 H 6.764 0.000 1 850 74 74 GLN C C 177.864 0.000 1 851 74 74 GLN CA C 58.618 0.000 1 852 74 74 GLN CB C 28.918 0.000 1 853 74 74 GLN CG C 33.844 0.000 1 854 74 74 GLN N N 119.961 0.000 1 855 74 74 GLN NE2 N 110.517 0.000 1 856 75 75 LEU H H 7.420 0.000 1 857 75 75 LEU HA H 4.398 0.000 1 858 75 75 LEU HB2 H 1.740 0.000 2 859 75 75 LEU HB3 H 1.593 0.000 2 860 75 75 LEU HG H 0.849 0.000 1 861 75 75 LEU HD1 H 0.850 0.000 2 862 75 75 LEU HD2 H 0.949 0.000 2 863 75 75 LEU C C 174.760 0.000 1 864 75 75 LEU CA C 54.638 0.000 1 865 75 75 LEU CB C 42.405 0.000 1 866 75 75 LEU CG C 26.230 0.000 1 867 75 75 LEU CD1 C 26.164 0.000 2 868 75 75 LEU CD2 C 22.208 0.000 2 869 75 75 LEU N N 117.004 0.000 1 870 76 76 GLU H H 7.714 0.000 1 871 76 76 GLU HA H 3.844 0.000 1 872 76 76 GLU HB2 H 2.351 0.000 2 873 76 76 GLU HB3 H 2.252 0.000 2 874 76 76 GLU HG2 H 2.229 0.000 2 875 76 76 GLU HG3 H 2.203 0.000 2 876 76 76 GLU C C 176.102 0.000 1 877 76 76 GLU CA C 57.365 0.000 1 878 76 76 GLU CB C 26.486 0.000 1 879 76 76 GLU CG C 36.740 0.000 1 880 76 76 GLU N N 114.234 0.000 1 881 77 77 MET H H 7.749 0.000 1 882 77 77 MET HA H 4.270 0.000 1 883 77 77 MET HB2 H 1.829 0.000 2 884 77 77 MET HB3 H 1.327 0.000 2 885 77 77 MET HG2 H 1.360 0.000 1 886 77 77 MET HG3 H 1.360 0.000 1 887 77 77 MET HE H 1.211 0.000 1 888 77 77 MET C C 175.201 0.000 1 889 77 77 MET CA C 56.867 0.000 1 890 77 77 MET CB C 35.035 0.000 1 891 77 77 MET CG C 33.570 0.000 1 892 77 77 MET CE C 18.394 0.000 1 893 77 77 MET N N 116.557 0.000 1 894 78 78 GLU H H 9.397 0.000 1 895 78 78 GLU HA H 4.575 0.000 1 896 78 78 GLU HB2 H 2.154 0.000 2 897 78 78 GLU HB3 H 1.858 0.000 2 898 78 78 GLU HG2 H 2.421 0.000 2 899 78 78 GLU HG3 H 2.274 0.000 2 900 78 78 GLU C C 174.640 0.000 1 901 78 78 GLU CA C 53.901 0.000 1 902 78 78 GLU CB C 33.193 0.000 1 903 78 78 GLU CG C 35.923 0.000 1 904 78 78 GLU N N 122.134 0.000 1 905 79 79 ASP H H 8.422 0.000 1 906 79 79 ASP HA H 4.605 0.000 1 907 79 79 ASP HB2 H 2.732 0.000 2 908 79 79 ASP HB3 H 2.675 0.000 2 909 79 79 ASP C C 177.444 0.000 1 910 79 79 ASP CA C 57.070 0.000 1 911 79 79 ASP CB C 42.110 0.000 1 912 79 79 ASP N N 118.227 0.000 1 913 80 80 GLU H H 9.474 0.000 1 914 80 80 GLU HA H 3.768 0.000 1 915 80 80 GLU HB2 H 2.518 0.000 2 916 80 80 GLU HB3 H 2.321 0.000 2 917 80 80 GLU HG2 H 2.342 0.000 2 918 80 80 GLU HG3 H 2.114 0.000 2 919 80 80 GLU C C 175.621 0.000 1 920 80 80 GLU CA C 58.544 0.000 1 921 80 80 GLU CB C 26.412 0.000 1 922 80 80 GLU CG C 36.226 0.000 1 923 80 80 GLU N N 116.185 0.000 1 924 81 81 ASP H H 8.047 0.000 1 925 81 81 ASP HA H 4.930 0.000 1 926 81 81 ASP HB2 H 3.030 0.000 2 927 81 81 ASP HB3 H 2.725 0.000 2 928 81 81 ASP C C 174.620 0.000 1 929 81 81 ASP CA C 55.965 0.000 1 930 81 81 ASP CB C 42.110 0.000 1 931 81 81 ASP N N 120.712 0.000 1 932 82 82 THR H H 8.389 0.000 1 933 82 82 THR HA H 5.245 0.000 1 934 82 82 THR HB H 4.014 0.000 1 935 82 82 THR HG2 H 1.147 0.000 1 936 82 82 THR C C 174.079 0.000 1 937 82 82 THR CA C 62.450 0.000 1 938 82 82 THR CB C 71.515 0.000 1 939 82 82 THR CG2 C 22.245 0.000 1 940 82 82 THR N N 113.650 0.000 1 941 83 83 ILE H H 9.441 0.000 1 942 83 83 ILE HA H 4.634 0.000 1 943 83 83 ILE HB H 1.809 0.000 1 944 83 83 ILE HG12 H 1.672 0.000 2 945 83 83 ILE HG13 H 1.673 0.000 2 946 83 83 ILE HG2 H 0.997 0.000 1 947 83 83 ILE HD1 H 0.634 0.000 1 948 83 83 ILE C C 173.719 0.000 1 949 83 83 ILE CA C 60.534 0.000 1 950 83 83 ILE CB C 41.299 0.000 1 951 83 83 ILE CG1 C 28.066 0.000 1 952 83 83 ILE CG2 C 18.636 0.000 1 953 83 83 ILE CD1 C 14.707 0.000 1 954 83 83 ILE N N 127.255 0.000 1 955 84 84 ASP H H 9.011 0.000 1 956 84 84 ASP HA H 5.392 0.000 1 957 84 84 ASP HB2 H 2.607 0.000 2 958 84 84 ASP HB3 H 2.538 0.000 2 959 84 84 ASP C C 175.020 0.000 1 960 84 84 ASP CA C 54.270 0.000 1 961 84 84 ASP CB C 44.910 0.000 1 962 84 84 ASP N N 126.442 0.000 1 963 85 85 VAL H H 7.842 0.000 1 964 85 85 VAL HA H 4.772 0.000 1 965 85 85 VAL HB H 1.573 0.000 1 966 85 85 VAL HG1 H 0.527 0.000 2 967 85 85 VAL HG2 H 0.379 0.000 2 968 85 85 VAL C C 174.940 0.000 1 969 85 85 VAL CA C 60.313 0.000 1 970 85 85 VAL CB C 34.298 0.000 1 971 85 85 VAL CG1 C 22.104 0.000 2 972 85 85 VAL CG2 C 21.731 0.000 2 973 85 85 VAL N N 118.685 0.000 1 974 86 86 PHE H H 8.674 0.000 1 975 86 86 PHE HA H 4.782 0.000 1 976 86 86 PHE HB2 H 3.040 0.000 2 977 86 86 PHE HB3 H 2.774 0.000 2 978 86 86 PHE HD1 H 7.054 0.000 1 979 86 86 PHE HD2 H 7.054 0.000 1 980 86 86 PHE C C 174.079 0.000 1 981 86 86 PHE CA C 56.260 0.000 1 982 86 86 PHE CB C 42.036 0.000 1 983 86 86 PHE CD1 C 131.934 0.000 1 984 86 86 PHE CD2 C 131.934 0.000 1 985 86 86 PHE N N 124.533 0.000 1 986 87 87 GLN H H 8.593 0.000 1 987 87 87 GLN HA H 4.705 0.000 1 988 87 87 GLN HB2 H 2.144 0.000 2 989 87 87 GLN HB3 H 1.986 0.000 2 990 87 87 GLN HG2 H 2.388 0.000 2 991 87 87 GLN HG3 H 2.344 0.000 2 992 87 87 GLN HE21 H 2.387 0.000 1 993 87 87 GLN HE22 H 2.310 0.000 1 994 87 87 GLN C C 175.461 0.000 1 995 87 87 GLN CA C 55.375 0.000 1 996 87 87 GLN CB C 30.171 0.000 1 997 87 87 GLN CG C 34.201 0.000 1 998 87 87 GLN N N 121.557 0.000 1 999 87 87 GLN NE2 N 110.877 0.000 1 1000 88 88 GLN H H 8.435 0.000 1 1001 88 88 GLN HA H 4.408 0.000 1 1002 88 88 GLN HB2 H 1.957 0.000 2 1003 88 88 GLN HB3 H 2.026 0.000 2 1004 88 88 GLN HG2 H 2.299 0.000 2 1005 88 88 GLN HG3 H 2.284 0.000 2 1006 88 88 GLN HE21 H 7.388 0.000 1 1007 88 88 GLN HE22 H 6.772 0.000 1 1008 88 88 GLN C C 175.121 0.000 1 1009 88 88 GLN CA C 55.818 0.000 1 1010 88 88 GLN CB C 30.024 0.000 1 1011 88 88 GLN CG C 33.591 0.000 1 1012 88 88 GLN N N 123.687 0.000 1 1013 88 88 GLN NE2 N 111.775 0.000 1 1014 89 89 GLN H H 8.586 0.000 1 1015 89 89 GLN HA H 4.497 0.000 1 1016 89 89 GLN HB2 H 2.193 0.000 2 1017 89 89 GLN HB3 H 2.065 0.000 2 1018 89 89 GLN HG2 H 2.439 0.000 2 1019 89 89 GLN HG3 H 2.425 0.000 2 1020 89 89 GLN HE21 H 2.387 0.000 1 1021 89 89 GLN HE22 H 2.481 0.000 1 1022 89 89 GLN C C 175.381 0.000 1 1023 89 89 GLN CA C 56.112 0.000 1 1024 89 89 GLN CB C 29.876 0.000 1 1025 89 89 GLN CG C 33.908 0.000 1 1026 89 89 GLN N N 123.443 0.000 1 1027 89 89 GLN NE2 N 112.457 0.000 1 1028 90 90 THR H H 7.889 0.000 1 1029 90 90 THR HA H 4.201 0.000 1 1030 90 90 THR HB H 4.283 0.000 1 1031 90 90 THR HG2 H 1.197 0.000 1 1032 90 90 THR C C 179.126 0.000 1 1033 90 90 THR CA C 63.261 0.000 1 1034 90 90 THR CB C 69.820 0.000 1 1035 90 90 THR CG2 C 21.983 0.000 1 1036 90 90 THR N N 121.138 0.000 1 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_3 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 4 4 ASN HD21 H 7.629 0.000 1 2 4 4 ASN HD22 H 6.947 0.000 1 3 4 4 ASN ND2 N 112.678 0.000 1 4 6 6 HIS H H 8.106 0.000 1 5 6 6 HIS CD2 C 122.093 0.000 1 6 6 6 HIS N N 117.086 0.000 1 7 7 7 ILE HB H 1.633 0.000 1 8 7 7 ILE HG12 H 1.401 0.000 2 9 7 7 ILE HG13 H 0.919 0.000 2 10 7 7 ILE HG2 H 0.760 0.000 1 11 7 7 ILE HD1 H 0.527 0.000 1 12 7 7 ILE CG1 C 26.673 0.000 1 13 7 7 ILE CG2 C 16.809 0.000 1 14 7 7 ILE CD1 C 14.624 0.000 1 15 8 8 ASN HD21 H 2.568 0.000 1 16 8 8 ASN HD22 H 2.758 0.000 1 17 8 8 ASN ND2 N 114.473 0.000 1 18 9 9 LEU HA H 5.131 0.000 1 19 9 9 LEU HB2 H 1.466 0.000 2 20 9 9 LEU HB3 H 1.249 0.000 2 21 9 9 LEU HG H 1.460 0.000 1 22 9 9 LEU HD1 H 0.691 0.000 2 23 9 9 LEU HD2 H 0.893 0.000 2 24 9 9 LEU CB C 46.982 0.000 1 25 9 9 LEU CG C 27.200 0.000 1 26 9 9 LEU CD1 C 26.640 0.000 2 27 9 9 LEU CD2 C 24.389 0.000 2 28 10 10 LYS HB2 H 1.978 0.000 2 29 10 10 LYS HB3 H 1.604 0.000 2 30 10 10 LYS HG2 H 1.277 0.000 2 31 10 10 LYS HG3 H 1.321 0.000 2 32 10 10 LYS HD2 H 1.630 0.000 1 33 10 10 LYS HD3 H 1.630 0.000 1 34 10 10 LYS HE2 H 2.908 0.000 2 35 10 10 LYS HE3 H 2.928 0.000 2 36 10 10 LYS CG C 25.860 0.000 1 37 10 10 LYS CD C 29.164 0.000 1 38 10 10 LYS CE C 42.018 0.000 1 39 11 11 VAL HB H 2.067 0.000 1 40 11 11 VAL HG1 H 0.129 0.000 2 41 11 11 VAL HG2 H 0.796 0.000 2 42 11 11 VAL CG1 C 22.540 0.000 2 43 11 11 VAL CG2 C 21.752 0.000 2 44 12 12 ALA HB H 1.436 0.000 1 45 13 13 GLY HA2 H 4.629 0.000 2 46 13 13 GLY HA3 H 3.840 0.000 2 47 14 14 GLN HG2 H 2.480 0.000 2 48 14 14 GLN HG3 H 2.502 0.000 2 49 14 14 GLN HE21 H 7.594 0.000 1 50 14 14 GLN HE22 H 6.970 0.000 1 51 14 14 GLN CG C 34.560 0.000 1 52 14 14 GLN NE2 N 113.755 0.000 1 53 16 16 GLY HA2 H 4.338 0.000 2 54 16 16 GLY HA3 H 3.785 0.000 2 55 17 17 SER HB2 H 4.018 0.000 2 56 17 17 SER HB3 H 3.986 0.000 2 57 18 18 VAL HB H 1.984 0.000 1 58 18 18 VAL HG1 H 0.992 0.000 2 59 18 18 VAL HG2 H 0.894 0.000 2 60 18 18 VAL CG1 C 21.625 0.000 2 61 18 18 VAL CG2 C 21.275 0.000 2 62 19 19 VAL HB H 2.134 0.000 1 63 19 19 VAL HG1 H 0.833 0.000 2 64 19 19 VAL HG2 H 1.106 0.000 2 65 19 19 VAL CG1 C 22.503 0.000 2 66 19 19 VAL CG2 C 21.633 0.000 2 67 20 20 GLN HE21 H 6.887 0.000 1 68 20 20 GLN HE22 H 7.382 0.000 1 69 20 20 GLN NE2 N 111.422 0.000 1 70 21 21 PHE HB2 H 3.010 0.000 2 71 21 21 PHE HB3 H 2.589 0.000 2 72 21 21 PHE HD1 H 7.250 0.000 1 73 21 21 PHE HD2 H 7.250 0.000 1 74 21 21 PHE CD1 C 132.500 0.000 1 75 21 21 PHE CD2 C 132.500 0.000 1 76 22 22 LYS HB2 H 1.635 0.000 1 77 22 22 LYS HB3 H 1.635 0.000 1 78 22 22 LYS HG2 H 1.332 0.000 2 79 22 22 LYS HG3 H 1.216 0.000 2 80 22 22 LYS HD2 H 1.471 0.000 2 81 22 22 LYS HD3 H 1.443 0.000 2 82 22 22 LYS HE2 H 2.715 0.000 2 83 22 22 LYS HE3 H 2.670 0.000 2 84 22 22 LYS CG C 25.013 0.000 1 85 22 22 LYS CD C 29.127 0.000 1 86 22 22 LYS CE C 41.660 0.000 1 87 23 23 ILE HA H 4.910 0.000 1 88 23 23 ILE HB H 1.867 0.000 1 89 23 23 ILE HG12 H 1.343 0.000 2 90 23 23 ILE HG13 H 1.497 0.000 2 91 23 23 ILE HG2 H 0.839 0.000 1 92 23 23 ILE HD1 H 0.741 0.000 1 93 23 23 ILE CB C 42.519 0.000 1 94 23 23 ILE CG1 C 26.642 0.000 1 95 23 23 ILE CG2 C 16.664 0.000 1 96 23 23 ILE CD1 C 14.533 0.000 1 97 24 24 LYS HD2 H 1.593 0.000 2 98 24 24 LYS HD3 H 1.571 0.000 2 99 24 24 LYS HE2 H 2.910 0.000 2 100 24 24 LYS HE3 H 2.930 0.000 2 101 24 24 LYS CD C 29.371 0.000 1 102 24 24 LYS CE C 42.024 0.000 1 103 25 25 ARG HG2 H 1.313 0.000 2 104 25 25 ARG HG3 H 1.490 0.000 2 105 25 25 ARG HD2 H 3.179 0.000 2 106 25 25 ARG HD3 H 3.211 0.000 2 107 25 25 ARG HE H 7.289 0.000 1 108 25 25 ARG CG C 29.539 0.000 1 109 25 25 ARG CD C 43.063 0.000 1 110 25 25 ARG NE N 107.114 0.000 1 111 26 26 HIS HA H 4.854 0.000 1 112 26 26 HIS HB2 H 3.417 0.000 2 113 26 26 HIS HB3 H 2.999 0.000 2 114 26 26 HIS HD1 H 7.053 0.000 1 115 26 26 HIS HD2 H 7.053 0.000 1 116 26 26 HIS CB C 29.205 0.000 1 117 26 26 HIS CD2 C 119.359 0.000 1 118 27 27 THR HB H 4.110 0.000 1 119 27 27 THR HG2 H 1.430 0.000 1 120 27 27 THR CG2 C 21.500 0.000 1 121 28 28 PRO HB2 H 2.359 0.000 2 122 28 28 PRO HB3 H 2.153 0.000 2 123 28 28 PRO HG2 H 1.991 0.000 2 124 28 28 PRO HG3 H 2.144 0.000 2 125 28 28 PRO HD2 H 4.025 0.000 2 126 28 28 PRO HD3 H 3.784 0.000 2 127 28 28 PRO CG C 27.996 0.000 1 128 28 28 PRO CD C 51.118 0.000 1 129 29 29 LEU HB2 H 1.111 0.000 2 130 29 29 LEU HB3 H 1.754 0.000 2 131 29 29 LEU HG H 1.563 0.000 1 132 29 29 LEU HD1 H 0.614 0.000 2 133 29 29 LEU HD2 H 0.648 0.000 2 134 29 29 LEU CG C 29.189 0.000 1 135 29 29 LEU CD1 C 26.549 0.000 2 136 29 29 LEU CD2 C 24.637 0.000 2 137 31 31 LYS HG2 H 1.600 0.000 2 138 31 31 LYS HG3 H 1.478 0.000 2 139 31 31 LYS HE2 H 3.067 0.000 2 140 31 31 LYS HE3 H 2.999 0.000 2 141 31 31 LYS CG C 25.466 0.000 1 142 31 31 LYS CD C 29.094 0.000 1 143 31 31 LYS CE C 41.994 0.000 1 144 32 32 LEU HG H 0.425 0.000 1 145 32 32 LEU HD1 H 0.758 0.000 2 146 32 32 LEU HD2 H 0.241 0.000 2 147 32 32 LEU CD1 C 26.652 0.000 2 148 32 32 LEU CD2 C 24.205 0.000 2 149 33 33 MET HB2 H 1.740 0.000 2 150 33 33 MET HB3 H 1.716 0.000 2 151 33 33 MET HG2 H 1.899 0.000 2 152 33 33 MET HG3 H 0.350 0.000 2 153 33 33 MET HE H 1.540 0.000 1 154 33 33 MET CG C 31.448 0.000 1 155 33 33 MET CE C 87.600 0.000 1 156 36 36 TYR HE1 H 6.700 0.000 1 157 36 36 TYR HE2 H 6.700 0.000 1 158 36 36 TYR CD1 C 131.934 0.000 1 159 36 36 TYR CD2 C 131.934 0.000 1 160 37 37 CYS HB2 H 3.237 0.000 2 161 37 37 CYS HB3 H 3.151 0.000 2 162 38 38 GLU H H 8.349 0.000 1 163 38 38 GLU N N 118.899 0.000 1 164 39 39 ARG HG2 H 1.846 0.000 2 165 39 39 ARG HG3 H 1.825 0.000 2 166 39 39 ARG HD2 H 3.221 0.000 2 167 39 39 ARG HD3 H 3.196 0.000 2 168 39 39 ARG CD C 43.387 0.000 1 169 40 40 GLN HG2 H 1.719 0.000 2 170 40 40 GLN HG3 H 1.720 0.000 2 171 40 40 GLN HE21 H 6.760 0.000 1 172 40 40 GLN HE22 H 6.700 0.000 1 173 40 40 GLN CG C 33.511 0.000 1 174 40 40 GLN NE2 N 109.300 0.000 1 175 41 41 GLY HA2 H 4.033 0.000 2 176 41 41 GLY HA3 H 3.954 0.000 2 177 45 45 ARG HB2 H 1.853 0.000 1 178 45 45 ARG HB3 H 1.853 0.000 1 179 45 45 ARG HG2 H 1.720 0.000 1 180 45 45 ARG HG3 H 1.720 0.000 1 181 45 45 ARG HD2 H 3.271 0.000 1 182 45 45 ARG HD3 H 3.271 0.000 1 183 45 45 ARG HE H 7.378 0.000 1 184 45 45 ARG CG C 27.277 0.000 1 185 45 45 ARG CD C 43.167 0.000 1 186 45 45 ARG NE N 108.370 0.000 1 187 46 46 GLN HG2 H 2.483 0.000 2 188 46 46 GLN HG3 H 2.383 0.000 2 189 46 46 GLN HE21 H 6.927 0.000 1 190 46 46 GLN HE22 H 7.580 0.000 1 191 46 46 GLN CG C 34.823 0.000 1 192 46 46 GLN NE2 N 111.781 0.000 1 193 47 47 ILE HB H 1.712 0.000 1 194 47 47 ILE HG12 H 0.717 0.000 2 195 47 47 ILE HG13 H 0.669 0.000 2 196 47 47 ILE HG2 H 1.234 0.000 1 197 47 47 ILE HD1 H 0.759 0.000 1 198 47 47 ILE CG1 C 25.811 0.000 1 199 47 47 ILE CG2 C 19.133 0.000 1 200 47 47 ILE CD1 C 14.599 0.000 1 201 48 48 ARG HD2 H 3.322 0.000 2 202 48 48 ARG HD3 H 3.208 0.000 2 203 48 48 ARG CD C 43.074 0.000 1 204 49 49 PHE HE1 H 6.901 0.000 1 205 49 49 PHE HE2 H 6.901 0.000 1 206 49 49 PHE HZ H 7.258 0.000 1 207 49 49 PHE CD1 C 132.481 0.000 1 208 49 49 PHE CD2 C 132.481 0.000 1 209 49 49 PHE CE1 C 130.840 0.000 1 210 49 49 PHE CE2 C 130.840 0.000 1 211 49 49 PHE CZ C 129.747 0.000 1 212 50 50 ARG HD2 H 2.783 0.000 2 213 50 50 ARG HD3 H 2.754 0.000 2 214 50 50 ARG CD C 43.616 0.000 1 215 51 51 PHE HA H 5.357 0.000 1 216 51 51 PHE HB2 H 3.000 0.000 2 217 51 51 PHE HB3 H 2.875 0.000 2 218 51 51 PHE HD1 H 7.409 0.000 1 219 51 51 PHE HD2 H 7.409 0.000 1 220 51 51 PHE CB C 42.099 0.000 1 221 51 51 PHE CD1 C 131.934 0.000 1 222 51 51 PHE CD2 C 131.934 0.000 1 223 53 53 GLY HA2 H 4.188 0.000 2 224 53 53 GLY HA3 H 3.522 0.000 2 225 54 54 GLN HE21 H 7.527 0.000 1 226 54 54 GLN HE22 H 6.901 0.000 1 227 54 54 GLN NE2 N 112.140 0.000 1 228 56 56 ILE HB H 1.731 0.000 1 229 56 56 ILE HG12 H 1.453 0.000 2 230 56 56 ILE HG13 H 0.926 0.000 2 231 56 56 ILE HG2 H 0.913 0.000 1 232 56 56 ILE HD1 H 0.699 0.000 1 233 56 56 ILE CG1 C 26.654 0.000 1 234 56 56 ILE CG2 C 19.542 0.000 1 235 56 56 ILE CD1 C 14.980 0.000 1 236 57 57 ASN HB2 H 2.834 0.000 2 237 57 57 ASN HB3 H 2.697 0.000 2 238 57 57 ASN HD21 H 7.960 0.000 1 239 57 57 ASN HD22 H 6.964 0.000 1 240 57 57 ASN ND2 N 116.269 0.000 1 241 59 59 THR HB H 4.536 0.000 1 242 59 59 THR HG2 H 1.260 0.000 1 243 59 59 THR CG2 C 21.890 0.000 1 244 61 61 THR HB H 4.460 0.000 1 245 61 61 THR HG2 H 1.037 0.000 1 246 61 61 THR CG2 C 21.178 0.000 1 247 62 62 PRO HG2 H 2.109 0.000 2 248 62 62 PRO HG3 H 2.092 0.000 2 249 62 62 PRO HD2 H 3.910 0.000 2 250 62 62 PRO HD3 H 4.021 0.000 2 251 62 62 PRO CG C 28.100 0.000 1 252 62 62 PRO CD C 51.237 0.000 1 253 63 63 ALA HA H 4.114 0.000 1 254 63 63 ALA HB H 1.087 0.000 1 255 63 63 ALA CB C 18.226 0.000 1 256 65 65 LEU H H 7.408 0.000 1 257 65 65 LEU HG H 1.732 0.000 1 258 65 65 LEU HD1 H 0.850 0.000 2 259 65 65 LEU HD2 H 0.950 0.000 2 260 65 65 LEU CD1 C 26.185 0.000 2 261 65 65 LEU CD2 C 22.179 0.000 2 262 65 65 LEU N N 116.978 0.000 1 263 66 66 GLU HB2 H 2.357 0.000 2 264 66 66 GLU HB3 H 2.241 0.000 2 265 66 66 GLU HG2 H 2.226 0.000 2 266 66 66 GLU HG3 H 2.195 0.000 2 267 66 66 GLU CG C 36.830 0.000 1 268 67 67 MET HG2 H 2.199 0.000 2 269 67 67 MET HG3 H 1.375 0.000 2 270 67 67 MET HE H 1.580 0.000 1 271 67 67 MET CG C 33.505 0.000 1 272 67 67 MET CE C 88.200 0.000 1 273 69 69 ASP HB2 H 2.725 0.000 2 274 69 69 ASP HB3 H 2.677 0.000 2 275 70 70 GLU HG2 H 2.346 0.000 2 276 70 70 GLU HG3 H 2.110 0.000 2 277 70 70 GLU CG C 36.208 0.000 1 278 71 71 ASP HB2 H 3.018 0.000 2 279 71 71 ASP HB3 H 2.758 0.000 2 280 72 72 THR H H 8.396 0.000 1 281 72 72 THR HB H 4.012 0.000 1 282 72 72 THR HG2 H 1.147 0.000 1 283 72 72 THR CG2 C 22.340 0.000 1 284 72 72 THR N N 113.665 0.000 1 285 73 73 ILE HB H 1.820 0.000 1 286 73 73 ILE HG12 H 1.671 0.000 2 287 73 73 ILE HG13 H 0.872 0.000 2 288 73 73 ILE HG2 H 0.992 0.000 1 289 73 73 ILE HD1 H 0.638 0.000 1 290 73 73 ILE CG1 C 28.288 0.000 1 291 73 73 ILE CG2 C 18.590 0.000 1 292 73 73 ILE CD1 C 14.773 0.000 1 293 75 75 VAL HB H 1.570 0.000 1 294 75 75 VAL HG1 H 0.515 0.000 2 295 75 75 VAL HG2 H 0.370 0.000 2 296 75 75 VAL CG1 C 21.384 0.000 2 297 75 75 VAL CG2 C 22.106 0.000 2 298 76 76 PHE HD1 H 7.059 0.000 1 299 76 76 PHE HD2 H 7.059 0.000 1 300 76 76 PHE HE1 H 7.180 0.000 1 301 76 76 PHE HE2 H 7.180 0.000 1 302 76 76 PHE CD1 C 131.934 0.000 1 303 76 76 PHE CD2 C 131.934 0.000 1 304 76 76 PHE CE1 C 61.404 0.000 1 305 76 76 PHE CE2 C 61.404 0.000 1 306 77 77 GLN HG2 H 2.339 0.000 1 307 77 77 GLN HG3 H 2.339 0.000 1 308 77 77 GLN HE21 H 7.577 0.000 1 309 77 77 GLN HE22 H 6.747 0.000 1 310 77 77 GLN NE2 N 110.883 0.000 1 311 78 78 GLN HE21 H 7.368 0.000 1 312 78 78 GLN HE22 H 6.814 0.000 1 313 78 78 GLN NE2 N 111.422 0.000 1 314 79 79 GLN HG2 H 2.421 0.000 2 315 79 79 GLN HG3 H 2.420 0.000 2 316 79 79 GLN HE21 H 7.510 0.000 1 317 79 79 GLN HE22 H 6.846 0.000 1 318 79 79 GLN CG C 33.841 0.000 1 319 79 79 GLN NE2 N 112.140 0.000 1 320 80 80 THR HB H 4.293 0.000 1 321 80 80 THR HG2 H 1.248 0.000 1 322 80 80 THR CG2 C 21.591 0.000 1 323 81 81 GLY HA2 H 4.061 0.000 2 324 81 81 GLY HA3 H 4.014 0.000 2 325 82 82 GLY HA2 H 4.030 0.000 2 326 82 82 GLY HA3 H 3.890 0.000 2 stop_ save_