data_27137 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HypF-N backbone assignment in toxic oligomer solution condition ; _BMRB_accession_number 27137 _BMRB_flat_file_name bmr27137.str _Entry_type original _Submission_date 2017-06-12 _Accession_date 2017-06-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone Assignment of HypF-N in its toxic condition forming non-pathogenic toxic oligomers (13C, 15N and 1H nuclei)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patel Jayneil R. . 2 'De Simone' Alfonso . . 3 Xu Yingqi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 "13C chemical shifts" 236 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-21 update BMRB 'update entry citation' 2018-06-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27138 'HypF-N backbone assignment in non-toxic oligomer solution conditions' 27139 'HypF-N native backbone assignment' stop_ _Original_release_date 2017-06-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone NMR assignments of HypF-N under conditions generating toxic and non-toxic oligomers ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29786756 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patel Jayneil R. . 2 Xu Yingqi . . 3 Capitini Claudia . . 4 Chiti Fabrizio . . 5 'De Simone' Alfonso . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 273 _Page_last 277 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HypF-N _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HypF-N $N_terminal_domain_of_HypF_(HypF-N) 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_N_terminal_domain_of_HypF_(HypF-N) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common N_terminal_domain_of_HypF_(HypF-N) _Molecular_mass 10464.89 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSAKNTSCGVQLRIRGKVQG VGFRPFVWQLAQQLNLHGDV CNDGDGVEVRLREDPETFLV QLYQHCPPLARIDSVEREPF IWSQLPTEFTIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ALA 4 4 LYS 5 5 ASN 6 6 THR 7 7 SER 8 8 CYS 9 9 GLY 10 10 VAL 11 11 GLN 12 12 LEU 13 13 ARG 14 14 ILE 15 15 ARG 16 16 GLY 17 17 LYS 18 18 VAL 19 19 GLN 20 20 GLY 21 21 VAL 22 22 GLY 23 23 PHE 24 24 ARG 25 25 PRO 26 26 PHE 27 27 VAL 28 28 TRP 29 29 GLN 30 30 LEU 31 31 ALA 32 32 GLN 33 33 GLN 34 34 LEU 35 35 ASN 36 36 LEU 37 37 HIS 38 38 GLY 39 39 ASP 40 40 VAL 41 41 CYS 42 42 ASN 43 43 ASP 44 44 GLY 45 45 ASP 46 46 GLY 47 47 VAL 48 48 GLU 49 49 VAL 50 50 ARG 51 51 LEU 52 52 ARG 53 53 GLU 54 54 ASP 55 55 PRO 56 56 GLU 57 57 THR 58 58 PHE 59 59 LEU 60 60 VAL 61 61 GLN 62 62 LEU 63 63 TYR 64 64 GLN 65 65 HIS 66 66 CYS 67 67 PRO 68 68 PRO 69 69 LEU 70 70 ALA 71 71 ARG 72 72 ILE 73 73 ASP 74 74 SER 75 75 VAL 76 76 GLU 77 77 ARG 78 78 GLU 79 79 PRO 80 80 PHE 81 81 ILE 82 82 TRP 83 83 SER 84 84 GLN 85 85 LEU 86 86 PRO 87 87 THR 88 88 GLU 89 89 PHE 90 90 THR 91 91 ILE 92 92 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $N_terminal_domain_of_HypF_(HypF-N) 'E. coli' 562 Bacteria . 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 $N_terminal_domain_of_HypF_(HypF-N) 'recombinant technology' . Escherichia coli 'M15 [PREP4]' pQE_Th stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HypFN_toxic _Saveframe_category sample _Sample_type solution _Details 'HypF-N at 50 uM in 50 mM NaAc, 2 mM DTT, 12 % TFE (v/v), pH 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $N_terminal_domain_of_HypF_(HypF-N) 50 uM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' DTT 2 mM 'natural abundance' 'sodium acetate' 50 mM 'natural abundance' TFE 12 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address 'W.F. Vranken, W Boucher, T.J. Stevens, R.H. Fogh, A Pajon, M. Llinas, E.L. Ulrich, J.L. Markley, J Ionides and E.D. Laue' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details 'Release 1 (Copyright 2003-2014 CCPN)' 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 $HypFN_toxic save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $HypFN_toxic save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $HypFN_toxic save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $HypFN_toxic save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $HypFN_toxic save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 283 . 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 internal indirect . . . 0.25144953 water H 1 protons ppm 4.771 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329112 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 CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' stop_ loop_ _Sample_label $HypFN_toxic stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HypF-N _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 SER CA C 58.112 0.100 1 2 2 2 SER CB C 63.980 0.100 1 3 3 3 ALA H H 8.425 0.010 1 4 3 3 ALA HA H 4.366 0.010 1 5 3 3 ALA C C 174.084 0.100 1 6 3 3 ALA CA C 52.511 0.100 1 7 3 3 ALA CB C 19.115 0.100 1 8 3 3 ALA N N 126.277 0.100 1 9 4 4 LYS H H 8.286 0.010 1 10 4 4 LYS HA H 4.287 0.010 1 11 4 4 LYS C C 177.550 0.100 1 12 4 4 LYS CA C 56.344 0.100 1 13 4 4 LYS CB C 32.996 0.100 1 14 4 4 LYS N N 120.622 0.010 1 15 5 5 ASN H H 8.416 0.010 1 16 5 5 ASN HA H 4.809 0.010 1 17 5 5 ASN C C 176.168 0.100 1 18 5 5 ASN CA C 53.180 0.100 1 19 5 5 ASN CB C 38.661 0.100 1 20 5 5 ASN N N 120.061 0.100 1 21 6 6 THR H H 8.142 0.010 1 22 6 6 THR HA H 4.436 0.010 1 23 6 6 THR C C 175.544 0.100 1 24 6 6 THR CA C 62.166 0.100 1 25 6 6 THR CB C 69.596 0.100 1 26 6 6 THR N N 114.378 0.100 1 27 7 7 SER H H 8.351 0.010 1 28 7 7 SER HA H 4.655 0.010 1 29 7 7 SER C C 174.602 0.100 1 30 7 7 SER CA C 58.469 0.100 1 31 7 7 SER CB C 63.795 0.100 1 32 7 7 SER N N 116.747 0.100 1 33 8 8 CYS H H 8.105 0.010 1 34 8 8 CYS HA H 4.709 0.010 1 35 8 8 CYS C C 173.397 0.100 1 36 8 8 CYS CA C 59.302 0.100 1 37 8 8 CYS CB C 27.906 0.100 1 38 8 8 CYS N N 121.016 0.100 1 39 9 9 GLY H H 8.646 0.010 1 40 9 9 GLY C C 174.136 0.100 1 41 9 9 GLY CA C 45.042 0.100 1 42 9 9 GLY N N 113.870 0.100 1 43 10 10 VAL H H 8.739 0.010 1 44 10 10 VAL HA H 5.064 0.010 1 45 10 10 VAL C C 173.460 0.100 1 46 10 10 VAL CA C 60.451 0.100 1 47 10 10 VAL CB C 35.650 0.100 1 48 10 10 VAL N N 119.241 0.100 1 49 11 11 GLN H H 9.248 0.010 1 50 11 11 GLN HA H 5.165 0.010 1 51 11 11 GLN C C 171.752 0.100 1 52 11 11 GLN CA C 53.943 0.100 1 53 11 11 GLN CB C 31.930 0.100 1 54 11 11 GLN N N 125.587 0.100 1 55 12 12 LEU H H 9.791 0.010 1 56 12 12 LEU HA H 5.589 0.010 1 57 12 12 LEU C C 173.770 0.100 1 58 12 12 LEU CA C 52.242 0.100 1 59 12 12 LEU CB C 44.022 0.100 1 60 12 12 LEU N N 125.565 0.100 1 61 13 13 ARG H H 9.053 0.010 1 62 13 13 ARG HA H 5.062 0.010 1 63 13 13 ARG C C 175.689 0.100 1 64 13 13 ARG CA C 55.588 0.100 1 65 13 13 ARG CB C 30.999 0.100 1 66 13 13 ARG N N 123.613 0.100 1 67 14 14 ILE H H 9.454 0.010 1 68 14 14 ILE HA H 4.991 0.010 1 69 14 14 ILE C C 175.556 0.100 1 70 14 14 ILE CA C 61.117 0.100 1 71 14 14 ILE CB C 39.456 0.100 1 72 14 14 ILE N N 128.263 0.100 1 73 15 15 ARG H H 8.637 0.010 1 74 15 15 ARG HA H 4.988 0.010 1 75 15 15 ARG C C 174.406 0.100 1 76 15 15 ARG CA C 54.092 0.100 1 77 15 15 ARG CB C 33.232 0.100 1 78 15 15 ARG N N 125.554 0.100 1 79 16 16 GLY H H 8.864 0.010 1 80 16 16 GLY HA2 H 4.617 0.010 1 81 16 16 GLY C C 175.512 0.100 1 82 16 16 GLY CA C 45.296 0.100 1 83 16 16 GLY N N 109.507 0.100 1 84 17 17 LYS H H 9.000 0.010 1 85 17 17 LYS HA H 4.782 0.010 1 86 17 17 LYS C C 172.695 0.100 1 87 17 17 LYS CA C 54.678 0.100 1 88 17 17 LYS CB C 31.771 0.100 1 89 17 17 LYS N N 128.558 0.100 1 90 18 18 VAL H H 7.544 0.010 1 91 18 18 VAL HA H 4.026 0.010 1 92 18 18 VAL C C 176.453 0.100 1 93 18 18 VAL CA C 59.815 0.100 1 94 18 18 VAL CB C 32.242 0.100 1 95 18 18 VAL N N 112.788 0.100 1 96 25 25 PRO CA C 66.369 0.100 1 97 25 25 PRO CB C 30.684 0.100 1 98 26 26 PHE H H 7.218 0.010 1 99 26 26 PHE C C 178.070 0.100 1 100 26 26 PHE CA C 60.112 0.100 1 101 26 26 PHE CB C 37.863 0.100 1 102 26 26 PHE N N 119.455 0.100 1 103 27 27 VAL H H 7.909 0.010 1 104 27 27 VAL C C 175.777 0.100 1 105 27 27 VAL CA C 66.957 0.100 1 106 27 27 VAL CB C 31.095 0.100 1 107 27 27 VAL N N 120.260 0.100 1 108 28 28 TRP H H 8.461 0.010 1 109 28 28 TRP HA H 3.878 0.010 1 110 28 28 TRP C C 176.580 0.100 1 111 28 28 TRP CA C 61.930 0.100 1 112 28 28 TRP CB C 29.173 0.100 1 113 28 28 TRP N N 118.514 0.100 1 114 29 29 GLN H H 8.453 0.010 1 115 29 29 GLN HA H 3.570 0.010 1 116 29 29 GLN C C 176.977 0.100 1 117 29 29 GLN CA C 59.200 0.100 1 118 29 29 GLN CB C 27.991 0.100 1 119 29 29 GLN N N 119.147 0.100 1 120 30 30 LEU H H 7.807 0.010 1 121 30 30 LEU HA H 3.736 0.010 1 122 30 30 LEU C C 178.664 0.100 1 123 30 30 LEU CA C 57.560 0.100 1 124 30 30 LEU CB C 41.598 0.100 1 125 30 30 LEU N N 121.397 0.100 1 126 31 31 ALA H H 8.028 0.010 1 127 31 31 ALA HA H 3.295 0.010 1 128 31 31 ALA C C 178.136 0.100 1 129 31 31 ALA CA C 54.916 0.100 1 130 31 31 ALA CB C 16.394 0.100 1 131 31 31 ALA N N 119.481 0.100 1 132 32 32 GLN H H 7.567 0.010 1 133 32 32 GLN HA H 3.783 0.010 1 134 32 32 GLN C C 179.740 0.100 1 135 32 32 GLN CA C 57.697 0.100 1 136 32 32 GLN CB C 27.506 0.100 1 137 32 32 GLN N N 115.174 0.100 1 138 33 33 GLN H H 7.634 0.010 1 139 33 33 GLN HA H 3.881 0.010 1 140 33 33 GLN C C 175.290 0.100 1 141 33 33 GLN CA C 58.283 0.100 1 142 33 33 GLN CB C 28.108 0.100 1 143 33 33 GLN N N 119.616 0.100 1 144 34 34 LEU H H 7.511 0.010 1 145 34 34 LEU HA H 3.319 0.010 1 146 34 34 LEU C C 177.658 0.100 1 147 34 34 LEU CA C 54.100 0.100 1 148 34 34 LEU CB C 42.173 0.100 1 149 34 34 LEU N N 116.447 0.100 1 150 35 35 ASN H H 7.479 0.010 1 151 35 35 ASN HA H 4.138 0.010 1 152 35 35 ASN C C 175.073 0.100 1 153 35 35 ASN CA C 53.972 0.100 1 154 35 35 ASN CB C 36.775 0.100 1 155 35 35 ASN N N 117.249 0.100 1 156 36 36 LEU H H 7.557 0.010 1 157 36 36 LEU HA H 4.369 0.010 1 158 36 36 LEU C C 173.003 0.100 1 159 36 36 LEU CA C 52.682 0.100 1 160 36 36 LEU CB C 42.498 0.100 1 161 36 36 LEU N N 114.556 0.100 1 162 37 37 HIS H H 10.065 0.010 1 163 37 37 HIS HA H 4.561 0.010 1 164 37 37 HIS C C 176.146 0.100 1 165 37 37 HIS CA C 55.581 0.100 1 166 37 37 HIS CB C 30.695 0.100 1 167 37 37 HIS N N 116.462 0.100 1 168 38 38 GLY H H 8.671 0.010 1 169 38 38 GLY C C 172.670 0.100 1 170 38 38 GLY CA C 44.965 0.100 1 171 38 38 GLY N N 110.900 0.100 1 172 39 39 ASP H H 9.275 0.010 1 173 39 39 ASP HA H 4.496 0.010 1 174 39 39 ASP C C 171.363 0.100 1 175 39 39 ASP CA C 52.938 0.100 1 176 39 39 ASP CB C 44.061 0.100 1 177 39 39 ASP N N 121.729 0.100 1 178 40 40 VAL H H 7.811 0.010 1 179 40 40 VAL HA H 5.718 0.010 1 180 40 40 VAL C C 173.455 0.100 1 181 40 40 VAL CA C 58.133 0.100 1 182 40 40 VAL CB C 34.857 0.100 1 183 40 40 VAL N N 113.518 0.100 1 184 41 41 CYS H H 8.759 0.010 1 185 41 41 CYS HA H 5.023 0.010 1 186 41 41 CYS C C 171.206 0.100 1 187 41 41 CYS CA C 56.016 0.100 1 188 41 41 CYS CB C 32.323 0.100 1 189 41 41 CYS N N 121.613 0.100 1 190 42 42 ASN H H 9.156 0.010 1 191 42 42 ASN HA H 5.294 0.010 1 192 42 42 ASN C C 173.157 0.100 1 193 42 42 ASN CA C 53.411 0.100 1 194 42 42 ASN CB C 38.525 0.100 1 195 42 42 ASN N N 121.858 0.100 1 196 43 43 ASP H H 8.099 0.010 1 197 43 43 ASP HA H 4.764 0.010 1 198 43 43 ASP C C 175.073 0.100 1 199 43 43 ASP CA C 53.425 0.100 1 200 43 43 ASP CB C 43.221 0.100 1 201 43 43 ASP N N 122.751 0.100 1 202 44 44 GLY H H 8.800 0.010 1 203 44 44 GLY HA2 H 3.708 0.010 1 204 44 44 GLY HA3 H 3.993 0.010 1 205 44 44 GLY C C 175.348 0.100 1 206 44 44 GLY CA C 46.992 0.100 1 207 44 44 GLY N N 115.033 0.100 1 208 45 45 ASP H H 8.538 0.010 1 209 45 45 ASP HA H 4.762 0.010 1 210 45 45 ASP C C 174.852 0.100 1 211 45 45 ASP CA C 53.960 0.100 1 212 45 45 ASP CB C 40.606 0.100 1 213 45 45 ASP N N 125.176 0.100 1 214 46 46 GLY H H 8.116 0.010 1 215 46 46 GLY HA2 H 4.109 0.010 1 216 46 46 GLY C C 176.166 0.100 1 217 46 46 GLY CA C 44.630 0.100 1 218 46 46 GLY N N 109.963 0.100 1 219 47 47 VAL H H 8.666 0.010 1 220 47 47 VAL HA H 5.178 0.010 1 221 47 47 VAL C C 173.031 0.100 1 222 47 47 VAL CA C 60.745 0.100 1 223 47 47 VAL CB C 36.474 0.100 1 224 47 47 VAL N N 121.030 0.100 1 225 48 48 GLU H H 9.121 0.010 1 226 48 48 GLU HA H 5.652 0.010 1 227 48 48 GLU C C 173.629 0.100 1 228 48 48 GLU CA C 54.034 0.100 1 229 48 48 GLU CB C 31.974 0.100 1 230 48 48 GLU N N 126.422 0.100 1 231 49 49 VAL H H 9.489 0.010 1 232 49 49 VAL HA H 5.190 0.010 1 233 49 49 VAL C C 175.533 0.100 1 234 49 49 VAL CA C 60.491 0.100 1 235 49 49 VAL CB C 34.951 0.100 1 236 49 49 VAL N N 128.698 0.100 1 237 50 50 ARG H H 9.265 0.010 1 238 50 50 ARG HA H 5.485 0.010 1 239 50 50 ARG C C 174.123 0.100 1 240 50 50 ARG CA C 55.123 0.100 1 241 50 50 ARG CB C 32.501 0.100 1 242 50 50 ARG N N 127.267 0.100 1 243 51 51 LEU H H 9.175 0.010 1 244 51 51 LEU HA H 5.911 0.010 1 245 51 51 LEU C C 175.617 0.100 1 246 51 51 LEU CA C 53.141 0.100 1 247 51 51 LEU CB C 47.511 0.100 1 248 51 51 LEU N N 119.680 0.100 1 249 52 52 ARG H H 8.600 0.010 1 250 52 52 ARG HA H 4.620 0.010 1 251 52 52 ARG C C 178.896 0.100 1 252 52 52 ARG CA C 57.933 0.100 1 253 52 52 ARG CB C 31.333 0.100 1 254 52 52 ARG N N 122.404 0.100 1 255 53 53 GLU H H 8.024 0.010 1 256 53 53 GLU HA H 4.310 0.010 1 257 53 53 GLU C C 175.071 0.100 1 258 53 53 GLU CA C 58.087 0.100 1 259 53 53 GLU CB C 30.049 0.100 1 260 53 53 GLU N N 119.998 0.100 1 261 54 54 ASP H H 7.932 0.010 1 262 54 54 ASP HA H 4.719 0.010 1 263 54 54 ASP C C 174.420 0.100 1 264 54 54 ASP CA C 52.257 0.100 1 265 54 54 ASP CB C 42.040 0.100 1 266 54 54 ASP N N 117.608 0.100 1 267 55 55 PRO CA C 63.503 0.100 1 268 55 55 PRO CB C 33.102 0.100 1 269 56 56 GLU H H 8.520 0.010 1 270 56 56 GLU HA H 4.002 0.010 1 271 56 56 GLU C C 179.100 0.100 1 272 56 56 GLU CA C 61.752 0.100 1 273 56 56 GLU CB C 28.568 0.100 1 274 56 56 GLU N N 123.370 0.100 1 275 57 57 THR H H 8.435 0.010 1 276 57 57 THR HA H 4.025 0.010 1 277 57 57 THR C C 178.459 0.100 1 278 57 57 THR CA C 66.544 0.100 1 279 57 57 THR CB C 67.945 0.100 1 280 57 57 THR N N 115.034 0.100 1 281 58 58 PHE H H 8.526 0.010 1 282 58 58 PHE HA H 3.733 0.010 1 283 58 58 PHE C C 175.891 0.100 1 284 58 58 PHE CA C 61.632 0.100 1 285 58 58 PHE CB C 38.184 0.100 1 286 58 58 PHE N N 122.780 0.100 1 287 59 59 LEU H H 8.513 0.010 1 288 59 59 LEU HA H 3.707 0.010 1 289 59 59 LEU C C 175.474 0.100 1 290 59 59 LEU CA C 58.022 0.100 1 291 59 59 LEU CB C 41.621 0.100 1 292 59 59 LEU N N 117.631 0.100 1 293 60 60 VAL H H 7.563 0.010 1 294 60 60 VAL HA H 3.715 0.010 1 295 60 60 VAL C C 178.278 0.100 1 296 60 60 VAL CA C 66.694 0.100 1 297 60 60 VAL CB C 31.657 0.100 1 298 60 60 VAL N N 117.734 0.100 1 299 61 61 GLN H H 7.750 0.010 1 300 61 61 GLN HA H 4.069 0.010 1 301 61 61 GLN C C 179.406 0.100 1 302 61 61 GLN CA C 58.428 0.100 1 303 61 61 GLN CB C 28.413 0.100 1 304 61 61 GLN N N 117.156 0.100 1 305 62 62 LEU H H 8.596 0.010 1 306 62 62 LEU C C 177.573 0.100 1 307 62 62 LEU CA C 58.158 0.100 1 308 62 62 LEU CB C 41.797 0.100 1 309 62 62 LEU N N 122.810 0.100 1 310 64 64 GLN H H 7.938 0.010 1 311 64 64 GLN HA H 3.979 0.010 1 312 64 64 GLN C C 179.608 0.100 1 313 64 64 GLN CA C 58.396 0.100 1 314 64 64 GLN CB C 29.127 0.100 1 315 64 64 GLN N N 116.529 0.100 1 316 65 65 HIS H H 8.038 0.010 1 317 65 65 HIS HA H 4.789 0.010 1 318 65 65 HIS C C 177.496 0.100 1 319 65 65 HIS CA C 54.527 0.100 1 320 65 65 HIS CB C 28.612 0.100 1 321 65 65 HIS N N 112.448 0.100 1 322 66 66 CYS H H 6.867 0.010 1 323 66 66 CYS C C 171.654 0.100 1 324 66 66 CYS CA C 58.022 0.100 1 325 66 66 CYS CB C 27.174 0.100 1 326 66 66 CYS N N 121.827 0.100 1 327 69 69 LEU H H 7.914 0.010 1 328 69 69 LEU HA H 4.279 0.010 1 329 69 69 LEU C C 177.387 0.100 1 330 69 69 LEU CA C 55.499 0.100 1 331 69 69 LEU CB C 40.834 0.100 1 332 69 69 LEU N N 115.061 0.100 1 333 70 70 ALA H H 7.874 0.010 1 334 70 70 ALA HA H 4.881 0.010 1 335 70 70 ALA C C 176.219 0.100 1 336 70 70 ALA CA C 50.111 0.100 1 337 70 70 ALA CB C 22.194 0.100 1 338 70 70 ALA N N 121.857 0.100 1 339 71 71 ARG H H 7.625 0.010 1 340 71 71 ARG HA H 4.780 0.010 1 341 71 71 ARG C C 175.214 0.100 1 342 71 71 ARG CA C 56.089 0.100 1 343 71 71 ARG CB C 33.560 0.100 1 344 71 71 ARG N N 118.850 0.100 1 345 72 72 ILE H H 8.934 0.010 1 346 72 72 ILE HA H 3.862 0.010 1 347 72 72 ILE C C 173.983 0.100 1 348 72 72 ILE CA C 61.096 0.100 1 349 72 72 ILE CB C 38.208 0.100 1 350 72 72 ILE N N 128.485 0.100 1 351 73 73 ASP H H 9.415 0.010 1 352 73 73 ASP HA H 4.900 0.010 1 353 73 73 ASP C C 175.457 0.100 1 354 73 73 ASP CA C 55.441 0.100 1 355 73 73 ASP CB C 41.972 0.100 1 356 73 73 ASP N N 128.115 0.100 1 357 74 74 SER H H 7.783 0.010 1 358 74 74 SER HA H 4.653 0.010 1 359 74 74 SER C C 176.463 0.100 1 360 74 74 SER CA C 58.068 0.100 1 361 74 74 SER CB C 64.643 0.100 1 362 74 74 SER N N 111.584 0.100 1 363 75 75 VAL H H 8.277 0.010 1 364 75 75 VAL HA H 4.959 0.010 1 365 75 75 VAL C C 171.915 0.100 1 366 75 75 VAL CA C 61.699 0.100 1 367 75 75 VAL CB C 34.927 0.100 1 368 75 75 VAL N N 120.052 0.100 1 369 76 76 GLU H H 8.842 0.010 1 370 76 76 GLU HA H 4.772 0.010 1 371 76 76 GLU C C 175.081 0.100 1 372 76 76 GLU CA C 54.657 0.100 1 373 76 76 GLU CB C 32.205 0.100 1 374 76 76 GLU N N 128.065 0.100 1 375 77 77 ARG H H 8.827 0.010 1 376 77 77 ARG HA H 5.495 0.010 1 377 77 77 ARG C C 174.955 0.100 1 378 77 77 ARG CA C 54.493 0.100 1 379 77 77 ARG CB C 33.594 0.100 1 380 77 77 ARG N N 123.567 0.100 1 381 78 78 GLU H H 8.843 0.010 1 382 78 78 GLU HA H 5.040 0.02 1 383 78 78 GLU C C 174.766 0.100 1 384 78 78 GLU CA C 53.680 0.100 1 385 78 78 GLU CB C 32.524 0.100 1 386 78 78 GLU N N 123.416 0.100 1 387 79 79 PRO CA C 62.985 0.100 1 388 79 79 PRO CB C 32.338 0.100 1 389 80 80 PHE H H 7.595 0.010 1 390 80 80 PHE HA H 4.520 0.010 1 391 80 80 PHE C C 175.411 0.100 1 392 80 80 PHE CA C 57.116 0.100 1 393 80 80 PHE CB C 42.520 0.100 1 394 80 80 PHE N N 121.345 0.100 1 395 81 81 ILE H H 7.554 0.010 1 396 81 81 ILE HA H 4.103 0.010 1 397 81 81 ILE C C 171.919 0.100 1 398 81 81 ILE CA C 59.482 0.100 1 399 81 81 ILE CB C 37.683 0.100 1 400 81 81 ILE N N 125.788 0.100 1 401 82 82 TRP H H 8.334 0.010 1 402 82 82 TRP HA H 4.312 0.010 1 403 82 82 TRP C C 175.065 0.100 1 404 82 82 TRP CA C 56.664 0.100 1 405 82 82 TRP CB C 29.382 0.100 1 406 82 82 TRP N N 128.299 0.100 1 407 83 83 SER H H 9.013 0.010 1 408 83 83 SER HA H 4.335 0.010 1 409 83 83 SER C C 176.796 0.100 1 410 83 83 SER CA C 60.507 0.100 1 411 83 83 SER CB C 62.638 0.100 1 412 83 83 SER N N 120.905 0.100 1 413 84 84 GLN H H 7.512 0.010 1 414 84 84 GLN HA H 4.489 0.010 1 415 84 84 GLN C C 174.431 0.100 1 416 84 84 GLN CA C 54.567 0.100 1 417 84 84 GLN CB C 30.956 0.100 1 418 84 84 GLN N N 118.727 0.100 1 419 85 85 LEU H H 8.718 0.010 1 420 85 85 LEU HA H 3.941 0.010 1 421 85 85 LEU C C 175.018 0.100 1 422 85 85 LEU CA C 53.050 0.100 1 423 85 85 LEU CB C 40.851 0.100 1 424 85 85 LEU N N 126.696 0.100 1 425 86 86 PRO CA C 62.024 0.100 1 426 86 86 PRO CB C 31.251 0.100 1 427 87 87 THR H H 8.324 0.010 1 428 87 87 THR HA H 4.115 0.010 1 429 87 87 THR C C 176.738 0.100 1 430 87 87 THR CA C 61.781 0.100 1 431 87 87 THR CB C 68.892 0.100 1 432 87 87 THR N N 110.919 0.100 1 433 88 88 GLU H H 7.909 0.010 1 434 88 88 GLU C C 173.747 0.100 1 435 88 88 GLU CA C 54.499 0.100 1 436 88 88 GLU CB C 33.014 0.100 1 437 88 88 GLU N N 120.281 0.100 1 438 89 89 PHE H H 9.123 0.010 1 439 89 89 PHE HA H 5.484 0.010 1 440 89 89 PHE C C 174.355 0.100 1 441 89 89 PHE CA C 57.550 0.100 1 442 89 89 PHE CB C 40.205 0.100 1 443 89 89 PHE N N 124.360 0.100 1 444 90 90 THR H H 7.701 0.010 1 445 90 90 THR HA H 4.919 0.010 1 446 90 90 THR C C 175.290 0.100 1 447 90 90 THR CA C 60.607 0.100 1 448 90 90 THR CB C 72.123 0.100 1 449 90 90 THR N N 119.660 0.100 1 450 91 91 ILE H H 8.347 0.010 1 451 91 91 ILE HA H 4.501 0.010 1 452 91 91 ILE C C 172.538 0.100 1 453 91 91 ILE CA C 61.123 0.100 1 454 91 91 ILE CB C 38.690 0.100 1 455 91 91 ILE N N 121.446 0.100 1 456 92 92 ARG H H 8.697 0.010 1 457 92 92 ARG HA H 4.467 0.010 1 458 92 92 ARG C C 175.002 0.100 1 459 92 92 ARG CA C 56.603 0.100 1 460 92 92 ARG CB C 32.372 0.100 1 461 92 92 ARG N N 102.427 0.100 1 stop_ save_