data_16615 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of E. coli HU protein ; _BMRB_accession_number 16615 _BMRB_flat_file_name bmr16615.str _Entry_type original _Submission_date 2009-11-23 _Accession_date 2009-11-23 _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 Augustyniak Rafal . . 2 Castaing Bertrand . . 3 Damblon Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 76 "13C chemical shifts" 239 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone NMR assignment of E. coli HU proteins.' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Augustyniak Rafal . . 2 Castaing Bertrand . . 3 Damblon Christian . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HU-beta2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HU-beta2, chain 1' $HU_beta2 'HU-beta2, chain 2' $HU_beta2 stop_ _System_molecular_weight 10 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA-binding protein' stop_ _Database_query_date . _Details 'Homodimeric HU-beta2 protein.' save_ ######################## # Monomeric polymers # ######################## save_HU_beta2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HU_beta2 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA-binding protein' stop_ _Details 'dimeric protein - 2x10kD' ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MNKSQLIDKIAAGADISKAA AGRALDAIIASVTESLKEGD DVALVGFGTFAVKERAARTG RNPQTGKEITIAAAKVPSFR AGKALKDAVN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LYS 4 SER 5 GLN 6 LEU 7 ILE 8 ASP 9 LYS 10 ILE 11 ALA 12 ALA 13 GLY 14 ALA 15 ASP 16 ILE 17 SER 18 LYS 19 ALA 20 ALA 21 ALA 22 GLY 23 ARG 24 ALA 25 LEU 26 ASP 27 ALA 28 ILE 29 ILE 30 ALA 31 SER 32 VAL 33 THR 34 GLU 35 SER 36 LEU 37 LYS 38 GLU 39 GLY 40 ASP 41 ASP 42 VAL 43 ALA 44 LEU 45 VAL 46 GLY 47 PHE 48 GLY 49 THR 50 PHE 51 ALA 52 VAL 53 LYS 54 GLU 55 ARG 56 ALA 57 ALA 58 ARG 59 THR 60 GLY 61 ARG 62 ASN 63 PRO 64 GLN 65 THR 66 GLY 67 LYS 68 GLU 69 ILE 70 THR 71 ILE 72 ALA 73 ALA 74 ALA 75 LYS 76 VAL 77 PRO 78 SER 79 PHE 80 ARG 81 ALA 82 GLY 83 LYS 84 ALA 85 LEU 86 LYS 87 ASP 88 ALA 89 VAL 90 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 25329 HUB2 100.00 90 100.00 100.00 1.23e-53 PDB 2O97 "Crystal Structure Of E. Coli Hu Heterodimer" 100.00 90 100.00 100.00 1.23e-53 PDB 4P3V "Crystal Structure Of The E. Coli Hu Beta2 Protein" 100.00 90 100.00 100.00 1.23e-53 DBJ BAA11644 "HupB, beta-subunit of HU [Escherichia coli W3110]" 60.00 54 100.00 100.00 2.99e-28 DBJ BAB33917 "DNA-binding protein HU-1 [Escherichia coli O157:H7 str. Sakai]" 100.00 90 100.00 100.00 1.23e-53 DBJ BAE76220 "HU, DNA-binding transcriptional regulator, beta subunit [Escherichia coli str. K12 substr. W3110]" 100.00 90 100.00 100.00 1.23e-53 DBJ BAG75990 "DNA-binding protein HU-beta [Escherichia coli SE11]" 100.00 90 100.00 100.00 1.23e-53 DBJ BAI23814 "HU, DNA-binding transcriptional regulator, beta subunit [Escherichia coli O26:H11 str. 11368]" 100.00 90 100.00 100.00 1.23e-53 EMBL CAA30692 "unnamed protein product [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 90 98.89 100.00 5.86e-53 EMBL CAA34539 "unnamed protein product [Escherichia coli K-12]" 100.00 90 100.00 100.00 1.23e-53 EMBL CAD08910 "DNA-binding protein HU-beta [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 90 98.89 100.00 5.86e-53 EMBL CAP74974 "DNA-binding protein HU-beta [Escherichia coli LF82]" 100.00 90 100.00 100.00 1.23e-53 EMBL CAQ30913 "transcriptional dual regulator HU-beta, NS1 (HU-1), subunit of HU transcriptional dual regulator [Escherichia coli BL21(DE3)]" 100.00 90 100.00 100.00 1.23e-53 GB AAB40196 "DNA-binding protein NS1 [Escherichia coli]" 100.00 90 100.00 100.00 1.23e-53 GB AAC73543 "HU, DNA-binding transcriptional regulator, beta subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 90 100.00 100.00 1.23e-53 GB AAG54790 "DNA-binding protein HU-beta, NS1 (HU-1) [Escherichia coli O157:H7 str. EDL933]" 100.00 90 100.00 100.00 1.23e-53 GB AAL19406 "DNA-binding protein HU-beta, NS1 (HU-1) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 90 98.89 100.00 5.86e-53 GB AAN42041 "DNA-binding protein HU-beta, NS1 (HU-1) [Shigella flexneri 2a str. 301]" 100.00 90 100.00 100.00 1.23e-53 PIR AF0558 "DNA-binding protein HU-beta [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 90 98.89 100.00 5.86e-53 PRF 1410323A "histone-like protein" 100.00 90 98.89 100.00 5.86e-53 REF NP_308521 "transcriptional regulator HU subunit beta [Escherichia coli O157:H7 str. Sakai]" 100.00 90 100.00 100.00 1.23e-53 REF NP_414974 "HU, DNA-binding transcriptional regulator, beta subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 90 100.00 100.00 1.23e-53 REF NP_455048 "DNA-binding protein HU-beta [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 90 98.89 100.00 5.86e-53 REF NP_459447 "transcriptional regulator HU subunit beta [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 90 98.89 100.00 5.86e-53 REF NP_706334 "transcriptional regulator HU subunit beta [Shigella flexneri 2a str. 301]" 100.00 90 100.00 100.00 1.23e-53 SP P0A1R8 "RecName: Full=DNA-binding protein HU-beta; AltName: Full=HU-1; AltName: Full=NS1" 100.00 90 98.89 100.00 5.86e-53 SP P0A1R9 "RecName: Full=DNA-binding protein HU-beta; AltName: Full=HU-1; AltName: Full=NS1" 100.00 90 98.89 100.00 5.86e-53 SP P0ACF4 "RecName: Full=DNA-binding protein HU-beta; AltName: Full=HU-1; AltName: Full=NS1" 100.00 90 100.00 100.00 1.23e-53 SP P0ACF5 "RecName: Full=DNA-binding protein HU-beta; AltName: Full=HU-1; AltName: Full=NS1" 100.00 90 100.00 100.00 1.23e-53 SP P0ACF6 "RecName: Full=DNA-binding protein HU-beta; AltName: Full=HU-1; AltName: Full=NS1" 100.00 90 100.00 100.00 1.23e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HU_beta2 'E. coli' 562 Eubacteria . Escherichia coli 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 $HU_beta2 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pJES 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 $HU_beta2 1.54 mM '[U-99% 13C; U-99% 15N]' D2O 5 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 0.05 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_CcpNMR_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.0.7 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 . pH pressure 1 . atm temperature 288 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' 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 'HU-beta2, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET C C 172.193 0.000 1 2 1 1 MET CA C 55.348 0.000 1 3 2 2 ASN H H 8.669 0.005 1 4 2 2 ASN C C 175.451 0.000 1 5 2 2 ASN CA C 51.126 0.024 1 6 2 2 ASN CB C 40.331 0.000 1 7 2 2 ASN N N 125.639 0.015 1 8 3 3 LYS H H 8.558 0.008 1 9 3 3 LYS CA C 61.148 0.000 1 10 3 3 LYS CB C 33.548 0.000 1 11 3 3 LYS N N 118.426 0.177 1 12 6 6 LEU C C 178.600 0.000 1 13 6 6 LEU CA C 58.138 0.000 1 14 7 7 ILE H H 8.602 0.001 1 15 7 7 ILE C C 177.426 0.000 1 16 7 7 ILE CA C 66.936 0.002 1 17 7 7 ILE CB C 37.343 0.000 1 18 7 7 ILE N N 121.076 0.098 1 19 8 8 ASP H H 7.520 0.002 1 20 8 8 ASP C C 179.913 0.000 1 21 8 8 ASP CA C 57.974 0.032 1 22 8 8 ASP CB C 40.203 0.000 1 23 8 8 ASP N N 119.186 0.021 1 24 9 9 LYS H H 7.710 0.003 1 25 9 9 LYS C C 180.608 0.000 1 26 9 9 LYS CA C 58.909 0.043 1 27 9 9 LYS CB C 32.176 0.000 1 28 9 9 LYS N N 120.408 0.087 1 29 10 10 ILE H H 8.773 0.004 1 30 10 10 ILE C C 176.866 0.000 1 31 10 10 ILE CA C 65.472 0.003 1 32 10 10 ILE CB C 38.236 0.000 1 33 10 10 ILE N N 122.335 0.054 1 34 11 11 ALA H H 8.486 0.003 1 35 11 11 ALA C C 179.681 0.000 1 36 11 11 ALA CA C 55.715 0.009 1 37 11 11 ALA CB C 17.872 0.073 1 38 11 11 ALA N N 122.339 0.097 1 39 12 12 ALA H H 7.533 0.003 1 40 12 12 ALA C C 180.640 0.000 1 41 12 12 ALA CA C 54.253 0.032 1 42 12 12 ALA CB C 18.765 0.024 1 43 12 12 ALA N N 116.262 0.104 1 44 13 13 GLY H H 8.266 0.002 1 45 13 13 GLY C C 174.603 0.000 1 46 13 13 GLY CA C 46.660 0.067 1 47 13 13 GLY N N 105.403 0.098 1 48 14 14 ALA H H 8.485 0.002 1 49 14 14 ALA C C 175.487 0.000 1 50 14 14 ALA CA C 51.382 0.065 1 51 14 14 ALA CB C 19.241 0.043 1 52 14 14 ALA N N 119.765 0.109 1 53 15 15 ASP H H 7.727 0.003 1 54 15 15 ASP C C 174.730 0.000 1 55 15 15 ASP CA C 55.195 0.037 1 56 15 15 ASP CB C 39.120 0.010 1 57 15 15 ASP N N 119.424 0.121 1 58 16 16 ILE H H 7.878 0.002 1 59 16 16 ILE C C 174.620 0.000 1 60 16 16 ILE CA C 58.867 0.014 1 61 16 16 ILE CB C 41.415 0.000 1 62 16 16 ILE N N 110.146 0.104 1 63 17 17 SER H H 8.572 0.004 1 64 17 17 SER C C 174.740 0.000 1 65 17 17 SER CA C 57.535 0.024 1 66 17 17 SER CB C 64.973 0.009 1 67 17 17 SER N N 115.789 0.091 1 68 18 18 LYS H H 8.947 0.004 1 69 18 18 LYS C C 180.045 0.000 1 70 18 18 LYS CA C 60.761 0.000 1 71 18 18 LYS CB C 31.787 0.000 1 72 18 18 LYS N N 120.477 0.097 1 73 19 19 ALA H H 8.571 0.006 1 74 19 19 ALA C C 177.447 0.000 1 75 19 19 ALA CA C 55.120 0.032 1 76 19 19 ALA CB C 18.151 0.000 1 77 19 19 ALA N N 122.591 0.109 1 78 20 20 ALA H H 8.267 0.011 1 79 20 20 ALA C C 179.332 0.000 1 80 20 20 ALA CA C 55.331 0.003 1 81 20 20 ALA CB C 18.622 0.000 1 82 20 20 ALA N N 123.612 0.070 1 83 21 21 ALA H H 8.888 0.004 1 84 21 21 ALA C C 179.318 0.000 1 85 21 21 ALA CA C 55.338 0.000 1 86 21 21 ALA CB C 19.882 0.071 1 87 21 21 ALA N N 121.061 0.126 1 88 22 22 GLY H H 8.324 0.003 1 89 22 22 GLY C C 176.246 0.000 1 90 22 22 GLY CA C 47.264 0.000 1 91 22 22 GLY N N 105.294 0.103 1 92 23 23 ARG H H 7.846 0.001 1 93 23 23 ARG C C 179.979 0.000 1 94 23 23 ARG CA C 59.617 0.025 1 95 23 23 ARG CB C 30.988 0.000 1 96 23 23 ARG N N 120.736 0.121 1 97 24 24 ALA H H 8.923 0.003 1 98 24 24 ALA C C 178.358 0.000 1 99 24 24 ALA CA C 55.343 0.008 1 100 24 24 ALA CB C 17.036 0.083 1 101 24 24 ALA N N 123.575 0.097 1 102 25 25 LEU H H 8.117 0.005 1 103 25 25 LEU CA C 57.826 0.000 1 104 25 25 LEU CB C 40.907 0.000 1 105 25 25 LEU N N 118.466 0.109 1 106 27 27 ALA C C 181.011 0.000 1 107 27 27 ALA CA C 54.808 0.000 1 108 27 27 ALA CB C 18.465 0.000 1 109 28 28 ILE H H 8.161 0.002 1 110 28 28 ILE C C 176.254 0.000 1 111 28 28 ILE CA C 66.021 0.004 1 112 28 28 ILE CB C 37.599 0.037 1 113 28 28 ILE N N 122.060 0.112 1 114 29 29 ILE H H 7.898 0.006 1 115 29 29 ILE CA C 65.982 0.000 1 116 29 29 ILE CB C 37.846 0.000 1 117 29 29 ILE N N 120.665 0.103 1 118 30 30 ALA C C 180.232 0.000 1 119 30 30 ALA CA C 55.662 0.000 1 120 30 30 ALA CB C 18.401 0.000 1 121 31 31 SER H H 8.237 0.020 1 122 31 31 SER C C 174.367 0.000 1 123 31 31 SER CA C 62.042 0.038 1 124 31 31 SER CB C 69.865 0.000 1 125 31 31 SER N N 114.353 0.411 1 126 32 32 VAL H H 8.309 0.006 1 127 32 32 VAL C C 176.397 0.000 1 128 32 32 VAL CA C 61.160 0.051 1 129 32 32 VAL CB C 38.704 0.009 1 130 32 32 VAL N N 124.560 0.101 1 131 33 33 THR H H 8.326 0.006 1 132 33 33 THR CA C 62.005 0.000 1 133 33 33 THR CB C 69.867 0.000 1 134 33 33 THR N N 119.887 0.088 1 135 34 34 GLU C C 178.556 0.000 1 136 34 34 GLU CA C 59.510 0.000 1 137 34 34 GLU CB C 29.847 0.000 1 138 35 35 SER H H 7.950 0.003 1 139 35 35 SER C C 176.663 0.000 1 140 35 35 SER CA C 62.991 0.017 1 141 35 35 SER CB C 63.779 0.009 1 142 35 35 SER N N 114.986 0.111 1 143 36 36 LEU H H 8.161 0.006 1 144 36 36 LEU CA C 58.105 0.000 1 145 36 36 LEU N N 119.710 0.146 1 146 37 37 LYS C C 177.870 0.000 1 147 37 37 LYS CA C 60.167 0.000 1 148 37 37 LYS CB C 32.546 0.000 1 149 38 38 GLU H H 7.558 0.002 1 150 38 38 GLU C C 176.781 0.000 1 151 38 38 GLU CA C 56.112 0.016 1 152 38 38 GLU CB C 29.819 0.042 1 153 38 38 GLU N N 115.593 0.090 1 154 39 39 GLY H H 7.981 0.001 1 155 39 39 GLY CA C 45.493 0.000 1 156 39 39 GLY N N 108.464 0.026 1 157 40 40 ASP C C 174.546 0.000 1 158 40 40 ASP CA C 52.816 0.000 1 159 40 40 ASP CB C 42.782 0.000 1 160 41 41 ASP H H 8.217 0.003 1 161 41 41 ASP C C 176.375 0.000 1 162 41 41 ASP CA C 53.411 0.004 1 163 41 41 ASP CB C 41.906 0.067 1 164 41 41 ASP N N 121.750 0.094 1 165 42 42 VAL H H 9.024 0.005 1 166 42 42 VAL C C 174.005 0.000 1 167 42 42 VAL CA C 61.885 0.003 1 168 42 42 VAL CB C 33.231 0.000 1 169 42 42 VAL N N 119.872 0.138 1 170 43 43 ALA H H 8.665 0.003 1 171 43 43 ALA C C 175.634 0.000 1 172 43 43 ALA CA C 51.772 0.004 1 173 43 43 ALA CB C 20.315 0.011 1 174 43 43 ALA N N 131.713 0.124 1 175 44 44 LEU H H 8.638 0.003 1 176 44 44 LEU C C 175.495 0.000 1 177 44 44 LEU CA C 52.591 0.014 1 178 44 44 LEU CB C 42.474 0.092 1 179 44 44 LEU N N 124.363 0.146 1 180 45 45 VAL H H 8.452 0.007 1 181 45 45 VAL CA C 64.640 0.000 1 182 45 45 VAL CB C 31.302 0.000 1 183 45 45 VAL N N 127.069 0.083 1 184 46 46 GLY C C 173.106 0.000 1 185 46 46 GLY CA C 45.393 0.000 1 186 47 47 PHE H H 8.362 0.003 1 187 47 47 PHE C C 173.926 0.000 1 188 47 47 PHE CA C 59.292 0.038 1 189 47 47 PHE CB C 41.400 0.000 1 190 47 47 PHE N N 120.793 0.029 1 191 48 48 GLY H H 8.577 0.001 1 192 48 48 GLY C C 171.007 0.000 1 193 48 48 GLY CA C 46.185 0.031 1 194 48 48 GLY N N 107.306 0.026 1 195 49 49 THR H H 7.624 0.007 1 196 49 49 THR C C 174.434 0.000 1 197 49 49 THR CA C 60.540 0.014 1 198 49 49 THR CB C 72.232 0.000 1 199 49 49 THR N N 114.400 0.102 1 200 50 50 PHE H H 9.582 0.004 1 201 50 50 PHE C C 173.613 0.000 1 202 50 50 PHE CA C 57.043 0.010 1 203 50 50 PHE CB C 41.202 0.011 1 204 50 50 PHE N N 126.996 0.068 1 205 51 51 ALA H H 8.985 0.004 1 206 51 51 ALA C C 176.024 0.000 1 207 51 51 ALA CA C 51.569 0.005 1 208 51 51 ALA CB C 23.662 0.012 1 209 51 51 ALA N N 125.086 0.105 1 210 52 52 VAL H H 8.909 0.004 1 211 52 52 VAL C C 175.404 0.000 1 212 52 52 VAL CA C 61.673 0.009 1 213 52 52 VAL CB C 33.674 0.063 1 214 52 52 VAL N N 119.197 0.114 1 215 53 53 LYS H H 8.539 0.003 1 216 53 53 LYS C C 175.106 0.000 1 217 53 53 LYS CA C 54.275 0.000 1 218 53 53 LYS CB C 35.160 0.012 1 219 53 53 LYS N N 126.692 0.116 1 220 54 54 GLU H H 8.861 0.006 1 221 54 54 GLU C C 175.849 0.000 1 222 54 54 GLU CA C 56.295 0.003 1 223 54 54 GLU CB C 31.047 0.084 1 224 54 54 GLU N N 123.720 0.113 1 225 55 55 ARG H H 9.052 0.004 1 226 55 55 ARG C C 175.074 0.000 1 227 55 55 ARG CA C 55.081 0.004 1 228 55 55 ARG CB C 31.780 0.043 1 229 55 55 ARG N N 127.679 0.101 1 230 56 56 ALA H H 8.487 0.005 1 231 56 56 ALA C C 177.906 0.000 1 232 56 56 ALA CA C 52.145 0.047 1 233 56 56 ALA CB C 19.509 0.000 1 234 56 56 ALA N N 127.685 0.107 1 235 57 57 ALA H H 8.683 0.006 1 236 57 57 ALA C C 177.420 0.000 1 237 57 57 ALA CA C 52.771 0.001 1 238 57 57 ALA CB C 19.233 0.048 1 239 57 57 ALA N N 123.874 0.090 1 240 58 58 ARG H H 8.639 0.005 1 241 58 58 ARG C C 174.685 0.000 1 242 58 58 ARG CA C 55.023 0.002 1 243 58 58 ARG CB C 33.178 0.005 1 244 58 58 ARG N N 119.423 0.108 1 245 59 59 THR H H 8.559 0.007 1 246 59 59 THR C C 174.541 0.000 1 247 59 59 THR CA C 61.515 0.003 1 248 59 59 THR CB C 70.517 0.004 1 249 59 59 THR N N 116.626 0.093 1 250 60 60 GLY H H 8.766 0.004 1 251 60 60 GLY C C 172.485 0.000 1 252 60 60 GLY CA C 44.474 0.002 1 253 60 60 GLY N N 112.994 0.083 1 254 61 61 ARG H H 8.578 0.005 1 255 61 61 ARG C C 175.703 0.000 1 256 61 61 ARG CA C 54.737 0.001 1 257 61 61 ARG CB C 32.611 0.005 1 258 61 61 ARG N N 120.476 0.101 1 259 62 62 ASN H H 8.941 0.005 1 260 62 62 ASN CA C 51.217 0.000 1 261 62 62 ASN CB C 39.421 0.000 1 262 62 62 ASN N N 126.114 0.088 1 263 63 63 PRO C C 177.607 0.000 1 264 63 63 PRO CA C 64.440 0.000 1 265 63 63 PRO CB C 32.051 0.000 1 266 64 64 GLN H H 8.285 0.002 1 267 64 64 GLN C C 177.520 0.000 1 268 64 64 GLN CA C 58.062 0.002 1 269 64 64 GLN CB C 29.354 0.000 1 270 64 64 GLN N N 116.519 0.120 1 271 65 65 THR H H 7.699 0.001 1 272 65 65 THR C C 176.350 0.000 1 273 65 65 THR CA C 61.369 0.001 1 274 65 65 THR CB C 70.868 0.008 1 275 65 65 THR N N 106.941 0.118 1 276 66 66 GLY H H 8.555 0.003 1 277 66 66 GLY C C 173.671 0.000 1 278 66 66 GLY CA C 45.543 0.001 1 279 66 66 GLY N N 111.488 0.093 1 280 67 67 LYS H H 7.665 0.002 1 281 67 67 LYS C C 176.043 0.000 1 282 67 67 LYS CA C 55.833 0.002 1 283 67 67 LYS CB C 33.493 0.002 1 284 67 67 LYS N N 119.953 0.096 1 285 68 68 GLU H H 8.734 0.005 1 286 68 68 GLU C C 176.236 0.000 1 287 68 68 GLU CA C 57.168 0.001 1 288 68 68 GLU CB C 30.603 0.004 1 289 68 68 GLU N N 122.722 0.114 1 290 69 69 ILE H H 8.462 0.003 1 291 69 69 ILE C C 174.888 0.000 1 292 69 69 ILE CA C 59.784 0.001 1 293 69 69 ILE CB C 41.745 0.003 1 294 69 69 ILE N N 121.665 0.107 1 295 70 70 THR H H 8.610 0.007 1 296 70 70 THR C C 173.904 0.000 1 297 70 70 THR CA C 62.388 0.002 1 298 70 70 THR CB C 70.030 0.000 1 299 70 70 THR N N 119.977 0.102 1 300 71 71 ILE H H 9.006 0.007 1 301 71 71 ILE C C 175.000 0.000 1 302 71 71 ILE CA C 60.519 0.003 1 303 71 71 ILE CB C 38.488 0.185 1 304 71 71 ILE N N 129.869 0.085 1 305 72 72 ALA H H 8.417 0.006 1 306 72 72 ALA C C 177.743 0.000 1 307 72 72 ALA CA C 52.359 0.063 1 308 72 72 ALA CB C 19.151 0.032 1 309 72 72 ALA N N 128.755 0.069 1 310 73 73 ALA H H 8.585 0.006 1 311 73 73 ALA C C 177.105 0.000 1 312 73 73 ALA CA C 52.696 0.019 1 313 73 73 ALA CB C 19.491 0.016 1 314 73 73 ALA N N 123.636 0.097 1 315 74 74 ALA H H 8.426 0.005 1 316 74 74 ALA C C 176.003 0.000 1 317 74 74 ALA CA C 51.805 0.004 1 318 74 74 ALA CB C 22.303 0.022 1 319 74 74 ALA N N 122.554 0.115 1 320 75 75 LYS H H 9.102 0.006 1 321 75 75 LYS C C 176.808 0.000 1 322 75 75 LYS CA C 55.824 0.002 1 323 75 75 LYS CB C 33.505 0.048 1 324 75 75 LYS N N 120.896 0.107 1 325 76 76 VAL H H 9.154 0.006 1 326 76 76 VAL CA C 58.961 0.000 1 327 76 76 VAL CB C 34.682 0.000 1 328 76 76 VAL N N 121.779 0.103 1 329 77 77 PRO C C 174.872 0.000 1 330 77 77 PRO CA C 62.365 0.000 1 331 77 77 PRO CB C 31.755 0.000 1 332 78 78 SER H H 9.285 0.004 1 333 78 78 SER C C 171.701 0.000 1 334 78 78 SER CA C 57.278 0.000 1 335 78 78 SER CB C 66.570 0.013 1 336 78 78 SER N N 119.461 0.111 1 337 79 79 PHE H H 8.692 0.006 1 338 79 79 PHE C C 173.535 0.000 1 339 79 79 PHE CA C 55.549 0.009 1 340 79 79 PHE CB C 43.712 0.095 1 341 79 79 PHE N N 122.342 0.111 1 342 80 80 ARG H H 8.117 0.004 1 343 80 80 ARG C C 174.725 0.000 1 344 80 80 ARG CA C 53.604 0.002 1 345 80 80 ARG CB C 31.512 0.006 1 346 80 80 ARG N N 128.316 0.137 1 347 81 81 ALA H H 8.640 0.005 1 348 81 81 ALA C C 177.043 0.000 1 349 81 81 ALA CA C 52.602 0.051 1 350 81 81 ALA CB C 20.267 0.059 1 351 81 81 ALA N N 128.884 0.089 1 352 82 82 GLY H H 8.383 0.001 1 353 82 82 GLY CA C 43.818 0.000 1 354 82 82 GLY N N 110.950 0.120 1 355 83 83 LYS C C 177.467 0.000 1 356 83 83 LYS CA C 60.043 0.000 1 357 83 83 LYS CB C 32.965 0.000 1 358 84 84 ALA H H 8.369 0.005 1 359 84 84 ALA C C 180.685 0.000 1 360 84 84 ALA CA C 55.239 0.027 1 361 84 84 ALA CB C 17.738 0.056 1 362 84 84 ALA N N 118.779 0.117 1 363 85 85 LEU H H 7.482 0.006 1 364 85 85 LEU C C 177.850 0.000 1 365 85 85 LEU CA C 57.509 0.005 1 366 85 85 LEU CB C 42.212 0.000 1 367 85 85 LEU N N 119.737 0.100 1 368 86 86 LYS H H 7.888 0.002 1 369 86 86 LYS C C 179.355 0.000 1 370 86 86 LYS CA C 60.979 0.017 1 371 86 86 LYS CB C 32.087 0.015 1 372 86 86 LYS N N 117.046 0.102 1 373 87 87 ASP H H 8.830 0.005 1 374 87 87 ASP C C 178.788 0.000 1 375 87 87 ASP CA C 56.833 0.002 1 376 87 87 ASP CB C 39.916 0.063 1 377 87 87 ASP N N 118.426 0.108 1 378 88 88 ALA H H 7.775 0.003 1 379 88 88 ALA C C 179.154 0.000 1 380 88 88 ALA CA C 54.548 0.003 1 381 88 88 ALA CB C 19.397 0.095 1 382 88 88 ALA N N 120.488 0.126 1 383 89 89 VAL H H 7.159 0.004 1 384 89 89 VAL C C 173.928 0.000 1 385 89 89 VAL CA C 61.114 0.012 1 386 89 89 VAL CB C 31.396 0.005 1 387 89 89 VAL N N 106.774 0.126 1 388 90 90 ASN H H 7.266 0.001 1 389 90 90 ASN CA C 55.419 0.000 1 390 90 90 ASN CB C 42.419 0.000 1 391 90 90 ASN N N 125.428 0.109 1 stop_ save_