data_19136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ERG Ets Domain Backbone Chemical Shifts ; _BMRB_accession_number 19136 _BMRB_flat_file_name bmr19136.str _Entry_type original _Submission_date 2013-04-02 _Accession_date 2013-04-02 _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 Regan Michael C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 "13C chemical shifts" 250 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-08-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19137 'ERGi Backbone Chemical Shifts' 19138 'ERG DNA Complex' stop_ _Original_release_date 2013-08-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and dynamic studies of the transcription factor ERG reveal DNA binding is allosterically autoinhibited.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23898196 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Regan Michael C. . 2 Horanyi Peter S. . 3 Pryor Edward E. Jr. 4 Sarver Jessica L. . 5 Cafiso David S. . 6 Bushweller John H. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13374 _Page_last 13379 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ERGu _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ERGu $ERGu 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_ERGu _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ERGu _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GAMGPGSGQIQLWQFLLELL SDSSNSSCITWEGTNGEFKM TDPDEVARRWGERKSKPNMN YDKLSRALRYYYDKNIMTKV HGKRYAYKFDFHGI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 ALA 3 3 MET 4 4 GLY 5 5 PRO 6 6 GLY 7 7 SER 8 8 GLY 9 9 GLN 10 10 ILE 11 11 GLN 12 12 LEU 13 13 TRP 14 14 GLN 15 15 PHE 16 16 LEU 17 17 LEU 18 18 GLU 19 19 LEU 20 20 LEU 21 21 SER 22 22 ASP 23 23 SER 24 24 SER 25 25 ASN 26 26 SER 27 27 SER 28 28 CYS 29 29 ILE 30 30 THR 31 31 TRP 32 32 GLU 33 33 GLY 34 34 THR 35 35 ASN 36 36 GLY 37 37 GLU 38 38 PHE 39 39 LYS 40 40 MET 41 41 THR 42 42 ASP 43 43 PRO 44 44 ASP 45 45 GLU 46 46 VAL 47 47 ALA 48 48 ARG 49 49 ARG 50 50 TRP 51 51 GLY 52 52 GLU 53 53 ARG 54 54 LYS 55 55 SER 56 56 LYS 57 57 PRO 58 58 ASN 59 59 MET 60 60 ASN 61 61 TYR 62 62 ASP 63 63 LYS 64 64 LEU 65 65 SER 66 66 ARG 67 67 ALA 68 68 LEU 69 69 ARG 70 70 TYR 71 71 TYR 72 72 TYR 73 73 ASP 74 74 LYS 75 75 ASN 76 76 ILE 77 77 MET 78 78 THR 79 79 LYS 80 80 VAL 81 81 HIS 82 82 GLY 83 83 LYS 84 84 ARG 85 85 TYR 86 86 ALA 87 87 TYR 88 88 LYS 89 89 PHE 90 90 ASP 91 91 PHE 92 92 HIS 93 93 GLY 94 94 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 19137 ERGi 95.74 122 100.00 100.00 1.01e-60 BMRB 19138 EDComplex 95.74 122 100.00 100.00 1.01e-60 PDB 1FLI "Dna-Binding Domain Of Fli-1" 95.74 98 97.78 100.00 6.98e-60 PDB 4IRI "Auto-inhibited Erg Ets Domain-dna Complex" 95.74 129 100.00 100.00 8.74e-61 DBJ BAB62744 "vascular endothelial cell specific protein 14 [Rattus norvegicus]" 95.74 455 98.89 100.00 1.18e-57 DBJ BAB69948 "Erg [Mus musculus]" 95.74 462 98.89 100.00 1.46e-57 DBJ BAB69949 "Erg [Mus musculus]" 95.74 463 98.89 100.00 1.49e-57 DBJ BAB69950 "Erg [Mus musculus]" 95.74 486 98.89 100.00 2.04e-57 DBJ BAC29518 "unnamed protein product [Mus musculus]" 95.74 451 97.78 100.00 5.88e-57 EMBL CAA42055 "retrovirus integration site [Mus musculus]" 95.74 452 97.78 100.00 4.96e-57 EMBL CAA47389 "XLFli protein [Xenopus laevis]" 95.74 453 97.78 100.00 1.82e-56 EMBL CAA47399 "homologue of the murine FLI-1 gene [Homo sapiens]" 95.74 452 97.78 100.00 5.01e-57 EMBL CAA54404 "ERG [Gallus gallus]" 96.81 478 97.80 98.90 1.40e-57 EMBL CAA75077 "FLI transcription factor [Coturnix coturnix]" 95.74 432 98.89 100.00 6.22e-58 GB AAA35811 "erg1 protein [Homo sapiens]" 95.74 363 100.00 100.00 1.13e-58 GB AAA35812 "ERGB transcription factor [Homo sapiens]" 95.74 452 97.78 100.00 5.01e-57 GB AAA52398 "erg 2 protein [Homo sapiens]" 95.74 462 100.00 100.00 4.35e-58 GB AAB28525 "immunoglobulin heavy-chain enhancer-binding Ets protein, partial [Mus sp.]" 96.81 272 97.80 98.90 8.65e-60 GB AAB31417 "EWS-erg fusion protein type 1e, partial [Homo sapiens]" 95.74 254 100.00 100.00 7.06e-61 REF NP_001008616 "transcriptional regulator ERG [Danio rerio]" 95.74 427 98.89 98.89 8.01e-58 REF NP_001017381 "Friend leukemia integration 1 transcription factor [Rattus norvegicus]" 95.74 452 97.78 100.00 5.52e-57 REF NP_001026079 "Friend leukemia integration 1 transcription factor [Gallus gallus]" 95.74 432 98.89 100.00 6.70e-58 REF NP_001039763 "Friend leukemia integration 1 transcription factor [Bos taurus]" 95.74 452 97.78 100.00 6.13e-57 REF NP_001079309 "v-ets avian erythroblastosis virus E26 oncogene homolog [Xenopus laevis]" 95.74 485 98.89 100.00 2.89e-57 SP P11308 "RecName: Full=Transcriptional regulator ERG; AltName: Full=Transforming protein ERG" 95.74 486 100.00 100.00 5.92e-58 SP P26323 "RecName: Full=Friend leukemia integration 1 transcription factor; AltName: Full=Retroviral integration site protein Fli-1" 95.74 452 97.78 100.00 4.96e-57 SP P41157 "RecName: Full=Retroviral integration site protein Fli-1 homolog" 95.74 453 97.78 100.00 1.82e-56 SP P81270 "RecName: Full=Transcriptional regulator ERG" 95.74 486 98.89 100.00 2.04e-57 SP Q01543 "RecName: Full=Friend leukemia integration 1 transcription factor; AltName: Full=Proto-oncogene Fli-1; AltName: Full=Transcripti" 95.74 452 97.78 100.00 5.01e-57 TPG DAA13871 "TPA: friend leukemia integration 1 transcription factor [Bos taurus]" 95.74 446 97.78 100.00 4.67e-57 TPG DAA32951 "TPA: v-ets erythroblastosis virus E26 oncogene like [Bos taurus]" 95.74 455 98.89 100.00 1.46e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ERGu . . . . . . 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 $ERGu 'recombinant technology' . Escherichia coli . pHis-Parallel2 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 $ERGu 0.5 mM '[U-98% 13C; U-98% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' MgSO4 0.2 M 'natural abundance' KPI 0.02 M 'natural abundance' DTT 0.005 M 'natural abundance' NaN3 0.1 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 6.0 . pH pressure 1 . atm 'ionic strength' 0.2 . 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 DSS H 1 'methyl protons' ppm . na direct . . . 1 DSS C 13 'methyl carbons' ppm . na direct . . . 1 '[15N] ammonium chloride' N 15 nitrogen ppm . na direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HNHA' '3D HCACO' 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 ERGu _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 ALA H H 8.539 0.0014 1 2 2 2 ALA HA H 4.249 0.0005 1 3 2 2 ALA C C 177.7 0.0000 1 4 2 2 ALA CA C 52.73 0.0176 1 5 2 2 ALA CB C 19.35 0.0125 1 6 2 2 ALA N N 123.7 0.0283 1 7 3 3 MET H H 8.369 0.0049 1 8 3 3 MET HA H 4.453 0.0086 1 9 3 3 MET CA C 55.20 0.0182 1 10 3 3 MET CB C 33.08 0.0320 1 11 3 3 MET N N 119.1 0.0062 1 12 5 5 PRO HA H 4.356 0.0032 1 13 5 5 PRO C C 177.7 0.0000 1 14 5 5 PRO CA C 63.51 0.0328 1 15 5 5 PRO CB C 32.03 0.0397 1 16 6 6 GLY H H 8.526 0.0038 1 17 6 6 GLY C C 174.6 0.0000 1 18 6 6 GLY CA C 45.33 0.0064 1 19 6 6 GLY N N 109.8 0.0119 1 20 7 7 SER H H 8.156 0.0136 1 21 7 7 SER HA H 4.316 0.0053 1 22 7 7 SER C C 175.4 0.0000 1 23 7 7 SER CA C 58.94 0.0248 1 24 7 7 SER CB C 63.86 0.0095 1 25 7 7 SER N N 115.6 0.0138 1 26 8 8 GLY H H 8.512 0.0046 1 27 8 8 GLY C C 174.2 0.0000 1 28 8 8 GLY CA C 45.56 0.0049 1 29 8 8 GLY N N 110.6 0.0253 1 30 9 9 GLN H H 7.998 0.0038 1 31 9 9 GLN HA H 4.288 0.0074 1 32 9 9 GLN C C 175.9 0.0000 1 33 9 9 GLN CA C 55.44 0.0663 1 34 9 9 GLN CB C 29.50 0.1291 1 35 9 9 GLN N N 119.3 0.0148 1 36 10 10 ILE H H 7.862 0.0090 1 37 10 10 ILE HA H 4.113 0.0055 1 38 10 10 ILE C C 174.2 0.0000 1 39 10 10 ILE CA C 61.31 0.0174 1 40 10 10 ILE CB C 39.28 0.0325 1 41 10 10 ILE N N 121.3 0.0248 1 42 11 11 GLN H H 8.118 0.0040 1 43 11 11 GLN HA H 4.662 0.0169 1 44 11 11 GLN C C 177.8 0.0000 1 45 11 11 GLN CA C 53.95 0.0560 1 46 11 11 GLN CB C 31.34 0.0018 1 47 11 11 GLN N N 123. 0.0264 1 48 12 12 LEU H H 9.070 0.0091 1 49 12 12 LEU HA H 2.844 0.0087 1 50 12 12 LEU C C 178.0 0.0000 1 51 12 12 LEU CA C 58.45 0.0312 1 52 12 12 LEU CB C 39.70 0.0353 1 53 12 12 LEU N N 125.1 0.0255 1 54 13 13 TRP H H 7.427 0.0076 1 55 13 13 TRP HA H 3.880 0.0076 1 56 13 13 TRP C C 176.2 0.0000 1 57 13 13 TRP CA C 59.92 0.0813 1 58 13 13 TRP CB C 27.25 0.0605 1 59 13 13 TRP N N 113.9 0.0178 1 60 14 14 GLN H H 5.557 0.0089 1 61 14 14 GLN C C 178.4 0.0000 1 62 14 14 GLN CA C 57.92 0.0212 1 63 14 14 GLN N N 119.5 0.0277 1 64 15 15 PHE H H 7.929 0.0066 1 65 15 15 PHE HA H 4.107 0.0047 1 66 15 15 PHE C C 176.3 0.0000 1 67 15 15 PHE CA C 60.54 0.0203 1 68 15 15 PHE CB C 39.79 0.0809 1 69 15 15 PHE N N 122.2 0.0314 1 70 16 16 LEU H H 8.009 0.0042 1 71 16 16 LEU HA H 3.381 0.0045 1 72 16 16 LEU C C 178.1 0.0000 1 73 16 16 LEU CA C 58.01 0.0136 1 74 16 16 LEU CB C 39.89 0.0516 1 75 16 16 LEU N N 117.4 0.0221 1 76 17 17 LEU H H 7.131 0.0325 1 77 17 17 LEU HA H 3.697 0.0077 1 78 17 17 LEU C C 179.0 0.0000 1 79 17 17 LEU CA C 57.92 0.0412 1 80 17 17 LEU CB C 41.56 0.0154 1 81 17 17 LEU N N 116.9 0.0308 1 82 18 18 GLU H H 7.900 0.0067 1 83 18 18 GLU HA H 3.758 0.0048 1 84 18 18 GLU C C 180.6 0.0000 1 85 18 18 GLU CA C 59.64 0.0094 1 86 18 18 GLU CB C 29.04 0.0372 1 87 18 18 GLU N N 121.8 0.0335 1 88 19 19 LEU H H 7.845 0.0042 1 89 19 19 LEU HA H 3.759 0.0017 1 90 19 19 LEU C C 180.4 0.0000 1 91 19 19 LEU CA C 57.14 0.0190 1 92 19 19 LEU CB C 42.48 0.0115 1 93 19 19 LEU N N 120.1 0.0295 1 94 20 20 LEU H H 7.733 0.0091 1 95 20 20 LEU HA H 3.448 0.0097 1 96 20 20 LEU C C 177.4 0.0000 1 97 20 20 LEU CA C 56.62 0.0476 1 98 20 20 LEU CB C 41.68 0.0253 1 99 20 20 LEU N N 118.3 0.0119 1 100 21 21 SER H H 7.412 0.0075 1 101 21 21 SER HA H 4.372 0.0087 1 102 21 21 SER C C 172.5 0.0000 1 103 21 21 SER CA C 59.89 0.0050 1 104 21 21 SER CB C 63.62 0.0678 1 105 21 21 SER N N 112.8 0.0329 1 106 22 22 ASP H H 6.988 0.0048 1 107 22 22 ASP HA H 4.949 0.0037 1 108 22 22 ASP C C 176.7 0.0000 1 109 22 22 ASP CA C 52.44 0.0435 1 110 22 22 ASP CB C 42.76 0.1290 1 111 22 22 ASP N N 120.4 0.0339 1 112 23 23 SER H H 8.941 0.0043 1 113 23 23 SER HA H 4.330 0.0000 1 114 23 23 SER C C 176.6 0.0000 1 115 23 23 SER CA C 61.05 0.0493 1 116 23 23 SER CB C 62.90 0.0046 1 117 23 23 SER N N 122.2 0.0278 1 118 24 24 SER H H 8.926 0.0045 1 119 24 24 SER HA H 4.379 0.0045 1 120 24 24 SER C C 175.7 0.0000 1 121 24 24 SER CA C 61.05 0.1299 1 122 24 24 SER CB C 62.65 0.0514 1 123 24 24 SER N N 120.1 0.0183 1 124 25 25 ASN H H 8.081 0.0043 1 125 25 25 ASN HA H 5.038 0.0045 1 126 25 25 ASN C C 176.0 0.0000 1 127 25 25 ASN CA C 53.32 0.0191 1 128 25 25 ASN CB C 38.80 0.0060 1 129 25 25 ASN N N 117.1 0.0059 1 130 26 26 SER H H 7.949 0.0049 1 131 26 26 SER HA H 4.437 0.0208 1 132 26 26 SER C C 174.5 0.0000 1 133 26 26 SER CA C 61.57 0.1344 1 134 26 26 SER CB C 62.82 0.1281 1 135 26 26 SER N N 118.2 0.0106 1 136 27 27 SER H H 7.874 0.0105 1 137 27 27 SER HA H 4.168 0.0112 1 138 27 27 SER C C 174.5 0.0000 1 139 27 27 SER CA C 59.52 0.0513 1 140 27 27 SER CB C 62.58 0.0149 1 141 27 27 SER N N 115.5 0.0220 1 142 28 28 CYS H H 8.443 0.0042 1 143 28 28 CYS HA H 4.946 0.0029 1 144 28 28 CYS C C 173.7 0.0000 1 145 28 28 CYS CA C 57.93 0.0674 1 146 28 28 CYS CB C 30.74 0.0311 1 147 28 28 CYS N N 115.9 0.0158 1 148 29 29 ILE H H 8.150 0.0058 1 149 29 29 ILE HA H 4.959 0.0086 1 150 29 29 ILE C C 171.3 0.0000 1 151 29 29 ILE CA C 61.06 0.0414 1 152 29 29 ILE CB C 40.41 0.0184 1 153 29 29 ILE N N 123.7 0.0180 1 154 30 30 THR H H 8.597 0.0068 1 155 30 30 THR HA H 4.663 0.0017 1 156 30 30 THR C C 172.6 0.0000 1 157 30 30 THR CA C 59.71 0.0195 1 158 30 30 THR CB C 71.15 0.0396 1 159 30 30 THR N N 119.4 0.0269 1 160 31 31 TRP H H 8.130 0.0066 1 161 31 31 TRP HA H 5.086 0.0059 1 162 31 31 TRP C C 176.9 0.0000 1 163 31 31 TRP CA C 58.11 0.0285 1 164 31 31 TRP CB C 31.23 0.0683 1 165 31 31 TRP N N 127.5 0.0344 1 166 32 32 GLU H H 8.965 0.0096 1 167 32 32 GLU HA H 4.647 0.0084 1 168 32 32 GLU C C 174.8 0.0000 1 169 32 32 GLU CA C 56.02 0.0211 1 170 32 32 GLU CB C 31.84 0.0481 1 171 32 32 GLU N N 123.9 0.0691 1 172 33 33 GLY H H 8.428 0.0033 1 173 33 33 GLY C C 175.4 0.0000 1 174 33 33 GLY CA C 45.03 0.0504 1 175 33 33 GLY N N 111.3 0.0443 1 176 34 34 THR H H 8.534 0.0085 1 177 34 34 THR HA H 4.404 0.0000 1 178 34 34 THR C C 174.6 0.0000 1 179 34 34 THR CA C 61.33 0.0209 1 180 34 34 THR CB C 69.59 0.0216 1 181 34 34 THR N N 112. 0.0083 1 182 35 35 ASN H H 8.814 0.0183 1 183 35 35 ASN HA H 4.763 0.0025 1 184 35 35 ASN C C 175.2 0.0000 1 185 35 35 ASN CA C 53.50 0.0240 1 186 35 35 ASN CB C 39.28 0.0167 1 187 35 35 ASN N N 120.6 0.0150 1 188 36 36 GLY H H 8.453 0.0078 1 189 36 36 GLY C C 174.4 0.0000 1 190 36 36 GLY CA C 45.68 0.0000 1 191 36 36 GLY N N 108.2 0.0276 1 192 37 37 GLU H H 8.387 0.0104 1 193 37 37 GLU HA H 5.066 0.0137 1 194 37 37 GLU C C 176.3 0.0000 1 195 37 37 GLU CA C 56.66 0.0725 1 196 37 37 GLU CB C 30.23 0.0879 1 197 37 37 GLU N N 122.1 0.0335 1 198 38 38 PHE H H 9.517 0.0077 1 199 38 38 PHE HA H 5.427 0.0056 1 200 38 38 PHE C C 171.7 0.0000 1 201 38 38 PHE CA C 56.08 0.0072 1 202 38 38 PHE CB C 43.29 0.0063 1 203 38 38 PHE N N 122. 0.0362 1 204 39 39 LYS H H 9.250 0.0067 1 205 39 39 LYS HA H 5.285 0.0078 1 206 39 39 LYS C C 175.7 0.0000 1 207 39 39 LYS CA C 53.87 0.0589 1 208 39 39 LYS CB C 36.61 0.0370 1 209 39 39 LYS N N 118.4 0.0130 1 210 40 40 MET H H 8.747 0.0059 1 211 40 40 MET HA H 4.862 0.0179 1 212 40 40 MET C C 174.0 0.0000 1 213 40 40 MET CA C 55.13 0.0252 1 214 40 40 MET CB C 31.91 0.1247 1 215 40 40 MET N N 121.9 0.0313 1 216 41 41 THR H H 7.260 0.0071 1 217 41 41 THR HA H 3.887 0.0046 1 218 41 41 THR C C 175.9 0.0000 1 219 41 41 THR CA C 62.75 0.0247 1 220 41 41 THR CB C 68.25 0.1600 1 221 41 41 THR N N 118.0 0.0173 1 222 42 42 ASP H H 7.722 0.0163 1 223 42 42 ASP HA H 4.735 0.0070 1 224 42 42 ASP CA C 51.65 0.0166 1 225 42 42 ASP CB C 41.11 0.0263 1 226 42 42 ASP N N 115.9 0.0162 1 227 43 43 PRO HA H 3.867 0.0048 1 228 43 43 PRO C C 177.9 0.0000 1 229 43 43 PRO CA C 65.18 0.0662 1 230 43 43 PRO CB C 32.24 0.0490 1 231 44 44 ASP H H 7.658 0.0066 1 232 44 44 ASP HA H 4.354 0.0064 1 233 44 44 ASP CA C 57.58 0.0141 1 234 44 44 ASP CB C 40.27 0.0227 1 235 44 44 ASP N N 115.8 0.0147 1 236 45 45 GLU H H 7.500 0.0085 1 237 45 45 GLU HA H 4.368 0.0064 1 238 45 45 GLU C C 178.5 0.0000 1 239 45 45 GLU CA C 57.55 0.0237 1 240 45 45 GLU CB C 28.64 0.0995 1 241 45 45 GLU N N 123.0 0.0403 1 242 46 46 VAL H H 7.778 0.0034 1 243 46 46 VAL HA H 3.272 0.0155 1 244 46 46 VAL C C 177.8 0.0000 1 245 46 46 VAL CA C 68.01 0.0218 1 246 46 46 VAL CB C 31.15 0.0455 1 247 46 46 VAL N N 120.0 0.0144 1 248 47 47 ALA H H 7.920 0.0069 1 249 47 47 ALA HA H 3.965 0.0039 1 250 47 47 ALA C C 178.4 0.0000 1 251 47 47 ALA CA C 55.48 0.0509 1 252 47 47 ALA CB C 17.69 0.0260 1 253 47 47 ALA N N 118.7 0.0210 1 254 48 48 ARG H H 8.256 0.0129 1 255 48 48 ARG HA H 3.933 0.0104 1 256 48 48 ARG C C 180.2 0.0000 1 257 48 48 ARG CA C 59.53 0.0465 1 258 48 48 ARG CB C 30.40 0.1598 1 259 48 48 ARG N N 119.5 0.0137 1 260 49 49 ARG H H 8.507 0.0057 1 261 49 49 ARG HA H 4.012 0.0072 1 262 49 49 ARG C C 179.4 0.0000 1 263 49 49 ARG CA C 59.56 0.0406 1 264 49 49 ARG CB C 29.97 0.0426 1 265 49 49 ARG N N 119.1 0.0337 1 266 50 50 TRP H H 8.530 0.0063 1 267 50 50 TRP HA H 3.975 0.0120 1 268 50 50 TRP C C 176.7 0.0000 1 269 50 50 TRP CA C 58.26 0.0350 1 270 50 50 TRP CB C 30.28 0.0207 1 271 50 50 TRP N N 124. 0.0252 1 272 51 51 GLY H H 8.525 0.0035 1 273 51 51 GLY C C 176.4 0.0000 1 274 51 51 GLY CA C 47.88 0.0462 1 275 51 51 GLY N N 105.6 0.0249 1 276 52 52 GLU H H 7.881 0.0062 1 277 52 52 GLU HA H 3.877 0.0011 1 278 52 52 GLU C C 179.1 0.0000 1 279 52 52 GLU CA C 58.99 0.0173 1 280 52 52 GLU CB C 29.68 0.0318 1 281 52 52 GLU N N 120.5 0.0208 1 282 53 53 ARG H H 7.599 0.0050 1 283 53 53 ARG HA H 3.947 0.0029 1 284 53 53 ARG C C 177.3 0.0000 1 285 53 53 ARG CA C 56.55 0.0266 1 286 53 53 ARG CB C 29.10 0.0714 1 287 53 53 ARG N N 120.5 0.0172 1 288 54 54 LYS H H 7.326 0.0080 1 289 54 54 LYS HA H 3.853 0.0068 1 290 54 54 LYS C C 175.1 0.0000 1 291 54 54 LYS CA C 52.71 0.0198 1 292 54 54 LYS CB C 30.60 0.0995 1 293 54 54 LYS N N 115.1 0.0170 1 294 55 55 SER H H 7.297 0.0053 1 295 55 55 SER HA H 3.797 0.0055 1 296 55 55 SER C C 173.7 0.0000 1 297 55 55 SER CA C 58.58 0.0204 1 298 55 55 SER CB C 61.24 0.0127 1 299 55 55 SER N N 114.3 0.0238 1 300 56 56 LYS H H 8.476 0.0057 1 301 56 56 LYS HA H 4.677 0.0024 1 302 56 56 LYS CA C 51.87 0.0330 1 303 56 56 LYS CB C 34.13 0.0977 1 304 56 56 LYS N N 119.2 0.0276 1 305 57 57 PRO HA H 4.221 0.0024 1 306 57 57 PRO C C 176.8 0.0000 1 307 57 57 PRO CA C 63.44 0.0118 1 308 57 57 PRO CB C 32.16 0.0274 1 309 58 58 ASN H H 8.344 0.0030 1 310 58 58 ASN HA H 4.540 0.0087 1 311 58 58 ASN C C 175.1 0.0000 1 312 58 58 ASN CA C 52.76 0.0153 1 313 58 58 ASN CB C 37.27 0.0142 1 314 58 58 ASN N N 115.0 0.0106 1 315 59 59 MET H H 7.859 0.0061 1 316 59 59 MET HA H 4.267 0.0044 1 317 59 59 MET C C 174.0 0.0000 1 318 59 59 MET CA C 55.25 0.0220 1 319 59 59 MET CB C 30.06 0.0120 1 320 59 59 MET N N 120.1 0.0195 1 321 60 60 ASN H H 7.229 0.0049 1 322 60 60 ASN HA H 4.723 0.0060 1 323 60 60 ASN C C 175.0 0.0000 1 324 60 60 ASN CA C 51.53 0.0141 1 325 60 60 ASN CB C 39.85 0.0566 1 326 60 60 ASN N N 120.2 0.0130 1 327 61 61 TYR H H 9.553 0.0081 1 328 61 61 TYR HA H 4.018 0.0030 1 329 61 61 TYR C C 176.3 0.0000 1 330 61 61 TYR CA C 62.46 0.0307 1 331 61 61 TYR CB C 37.69 0.0155 1 332 61 61 TYR N N 120.7 0.0178 1 333 62 62 ASP H H 8.302 0.0035 1 334 62 62 ASP HA H 4.050 0.0039 1 335 62 62 ASP C C 178.7 0.0000 1 336 62 62 ASP CA C 58.21 0.0272 1 337 62 62 ASP CB C 40.59 0.0133 1 338 62 62 ASP N N 121.9 0.0287 1 339 63 63 LYS H H 8.168 0.0031 1 340 63 63 LYS HA H 3.849 0.0048 1 341 63 63 LYS C C 179.8 0.0000 1 342 63 63 LYS CA C 59.65 0.0365 1 343 63 63 LYS CB C 33.68 0.0198 1 344 63 63 LYS N N 118.7 0.0208 1 345 64 64 LEU H H 8.259 0.0055 1 346 64 64 LEU HA H 3.811 0.0035 1 347 64 64 LEU C C 177.9 0.0000 1 348 64 64 LEU CA C 58.89 0.0408 1 349 64 64 LEU CB C 42.85 0.0439 1 350 64 64 LEU N N 123.7 0.0238 1 351 65 65 SER H H 8.754 0.0046 1 352 65 65 SER HA H 3.706 0.0061 1 353 65 65 SER C C 177.3 0.0000 1 354 65 65 SER CA C 61.69 0.0394 1 355 65 65 SER CB C 62.21 0.0000 1 356 65 65 SER N N 113.8 0.0187 1 357 66 66 ARG H H 7.430 0.0095 1 358 66 66 ARG HA H 3.859 0.0034 1 359 66 66 ARG C C 178.6 0.0000 1 360 66 66 ARG CA C 59.43 0.0527 1 361 66 66 ARG CB C 29.93 0.0420 1 362 66 66 ARG N N 122.2 0.0205 1 363 67 67 ALA H H 7.494 0.0028 1 364 67 67 ALA HA H 3.999 0.0045 1 365 67 67 ALA C C 180.1 0.0000 1 366 67 67 ALA CA C 54.54 0.0043 1 367 67 67 ALA CB C 18.01 0.0035 1 368 67 67 ALA N N 123. 0.0367 1 369 68 68 LEU H H 7.747 0.0061 1 370 68 68 LEU HA H 3.767 0.0023 1 371 68 68 LEU C C 178. 0.0000 1 372 68 68 LEU CA C 57.18 0.0285 1 373 68 68 LEU CB C 40.95 0.0600 1 374 68 68 LEU N N 116.9 0.0179 1 375 69 69 ARG H H 7.084 0.0067 1 376 69 69 ARG HA H 2.915 0.0045 1 377 69 69 ARG C C 178.3 0.0000 1 378 69 69 ARG CA C 58.09 0.0314 1 379 69 69 ARG CB C 29.64 0.0465 1 380 69 69 ARG N N 115.8 0.0200 1 381 70 70 TYR H H 6.997 0.0047 1 382 70 70 TYR HA H 4.066 0.0072 1 383 70 70 TYR C C 176.6 0.0000 1 384 70 70 TYR CA C 60.35 0.0420 1 385 70 70 TYR CB C 38.47 0.0417 1 386 70 70 TYR N N 118.1 0.0261 1 387 71 71 TYR H H 7.366 0.0058 1 388 71 71 TYR HA H 4.342 0.0082 1 389 71 71 TYR C C 178.2 0.0000 1 390 71 71 TYR CA C 58.02 0.0241 1 391 71 71 TYR CB C 37.75 0.0461 1 392 71 71 TYR N N 114.0 0.0199 1 393 72 72 TYR H H 7.603 0.0044 1 394 72 72 TYR HA H 5.237 0.0029 1 395 72 72 TYR C C 178.9 0.0000 1 396 72 72 TYR CA C 57.47 0.0201 1 397 72 72 TYR CB C 36.52 0.0179 1 398 72 72 TYR N N 119.9 0.0276 1 399 73 73 ASP H H 8.006 0.0044 1 400 73 73 ASP HA H 4.603 0.0124 1 401 73 73 ASP C C 177.0 0.0000 1 402 73 73 ASP CA C 55.02 0.0313 1 403 73 73 ASP CB C 40.25 0.0207 1 404 73 73 ASP N N 118.2 0.0153 1 405 74 74 LYS H H 7.291 0.0066 1 406 74 74 LYS HA H 4.336 0.0041 1 407 74 74 LYS C C 175.4 0.0000 1 408 74 74 LYS CA C 54.87 0.0415 1 409 74 74 LYS CB C 32.74 0.0753 1 410 74 74 LYS N N 116.1 0.0349 1 411 75 75 ASN H H 8.057 0.0061 1 412 75 75 ASN HA H 4.287 0.0047 1 413 75 75 ASN C C 173.7 0.0000 1 414 75 75 ASN CA C 54.73 0.0569 1 415 75 75 ASN CB C 36.99 0.0476 1 416 75 75 ASN N N 115.1 0.0143 1 417 76 76 ILE H H 7.655 0.0067 1 418 76 76 ILE HA H 3.956 0.0094 1 419 76 76 ILE C C 174.7 0.0000 1 420 76 76 ILE CA C 62.48 0.0833 1 421 76 76 ILE CB C 40.45 0.0681 1 422 76 76 ILE N N 114.7 0.0228 1 423 77 77 MET H H 7.037 0.0111 1 424 77 77 MET HA H 5.154 0.0088 1 425 77 77 MET C C 173.6 0.0000 1 426 77 77 MET CA C 54.47 0.0258 1 427 77 77 MET CB C 37.58 0.0612 1 428 77 77 MET N N 114.7 0.0474 1 429 78 78 THR H H 8.435 0.0064 1 430 78 78 THR HA H 4.407 0.0077 1 431 78 78 THR C C 172.7 0.0000 1 432 78 78 THR CA C 60.21 0.0478 1 433 78 78 THR CB C 71.92 0.0682 1 434 78 78 THR N N 112. 0.0551 1 435 79 79 LYS H H 7.912 0.0054 1 436 79 79 LYS HA H 3.957 0.0048 1 437 79 79 LYS C C 176.1 0.0000 1 438 79 79 LYS CA C 56.09 0.0823 1 439 79 79 LYS CB C 33.27 0.0997 1 440 79 79 LYS N N 123.8 0.0247 1 441 80 80 VAL H H 7.470 0.0040 1 442 80 80 VAL HA H 3.601 0.0060 1 443 80 80 VAL C C 175.6 0.0000 1 444 80 80 VAL CA C 62.47 0.0445 1 445 80 80 VAL CB C 31.35 0.0463 1 446 80 80 VAL N N 127.6 0.0198 1 447 81 81 HIS H H 8.480 0.0136 1 448 81 81 HIS HA H 4.256 0.0140 1 449 81 81 HIS C C 176. 0.0000 1 450 81 81 HIS CA C 57.13 0.0246 1 451 81 81 HIS CB C 28.75 0.1270 1 452 81 81 HIS N N 127.3 0.0490 1 453 82 82 GLY H H 8.659 0.0141 1 454 82 82 GLY C C 173.0 0.0000 1 455 82 82 GLY CA C 45.31 0.0511 1 456 82 82 GLY N N 112.0 0.0234 1 457 83 83 LYS H H 7.017 0.0052 1 458 83 83 LYS HA H 4.438 0.0051 1 459 83 83 LYS C C 174.9 0.0000 1 460 83 83 LYS CA C 54.41 0.0228 1 461 83 83 LYS CB C 36.09 0.0251 1 462 83 83 LYS N N 118.4 0.0185 1 463 84 84 ARG H H 8.312 0.0034 1 464 84 84 ARG HA H 3.905 0.0093 1 465 84 84 ARG C C 176.5 0.0000 1 466 84 84 ARG CA C 56.90 0.0116 1 467 84 84 ARG CB C 30.87 0.0165 1 468 84 84 ARG N N 122.0 0.0263 1 469 85 85 TYR H H 8.458 0.0060 1 470 85 85 TYR HA H 4.322 0.0103 1 471 85 85 TYR C C 173.1 0.0000 1 472 85 85 TYR CA C 56.87 0.0364 1 473 85 85 TYR CB C 37.33 0.0315 1 474 85 85 TYR N N 116.8 0.0232 1 475 86 86 ALA H H 7.173 0.0059 1 476 86 86 ALA HA H 5.187 0.0160 1 477 86 86 ALA C C 175.6 0.0000 1 478 86 86 ALA CA C 50.48 0.0615 1 479 86 86 ALA CB C 22.23 0.0586 1 480 86 86 ALA N N 119.9 0.0210 1 481 87 87 TYR H H 8.062 0.0077 1 482 87 87 TYR HA H 4.619 0.0134 1 483 87 87 TYR C C 172.5 0.0000 1 484 87 87 TYR CA C 56.15 0.0202 1 485 87 87 TYR CB C 43.75 0.0416 1 486 87 87 TYR N N 121.1 0.0231 1 487 88 88 LYS H H 8.703 0.0115 1 488 88 88 LYS HA H 4.985 0.0083 1 489 88 88 LYS CA C 54.87 0.0118 1 490 88 88 LYS CB C 36.19 0.0537 1 491 88 88 LYS N N 118.3 0.0240 1 492 93 93 GLY C C 173.1 0.0000 1 493 93 93 GLY CA C 45.33 0.0055 1 494 94 94 ILE H H 7.210 0.0067 1 495 94 94 ILE HA H 3.949 0.0090 1 496 94 94 ILE CA C 62.74 0.0297 1 497 94 94 ILE CB C 39.39 0.0255 1 498 94 94 ILE N N 122.7 0.0328 1 stop_ save_