data_27138 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HypF-N backbone assignment in non-toxic oligomer solution conditions ; _BMRB_accession_number 27138 _BMRB_flat_file_name bmr27138.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 solution condition that forms non-toxic oligomer forming (13C, 15N and 1H nuclei)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Patel Jayneil . . 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" 150 "13C chemical shifts" 239 "15N chemical shifts" 79 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 27137 'HypF-N backbone assignment in toxic oligomer solution condition' 27139 'HypF-N native backbone assignment' stop_ _Original_release_date 2017-06-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _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_sample_1 _Saveframe_category sample _Sample_type solution _Details 'HypF-N at 200 uM in 330 mM NaCl, 20 mM TFA, pH 1.7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 10 % 'natural abundance' TFA 20 mM 'natural abundance' 'sodium chloride' 330 mM 'natural abundance' $N_terminal_domain_of_HypF_(HypF-N) 200 mM '[U-100% 13C; U-100% 15N]' 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 $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_CBCA(CO)NH_5 _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 'ionic strength' 330 . mM pH 1.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 water H 1 protons ppm 4.772 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 HNCO' '3D HNCACB' '3D HN(CO)CA' '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 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 1 1 GLY C C 170.231 0.10 1 2 1 1 GLY CA C 43.370 0.10 1 3 2 2 SER H H 8.658 0.01 1 4 2 2 SER C C 174.230 0.10 1 5 2 2 SER CA C 58.230 0.10 1 6 2 2 SER CB C 64.010 0.10 1 7 2 2 SER N N 115.825 0.10 1 8 3 3 ALA H H 8.512 0.01 1 9 3 3 ALA HA H 4.392 0.01 1 10 3 3 ALA C C 177.695 0.10 1 11 3 3 ALA CA C 52.780 0.10 1 12 3 3 ALA CB C 19.140 0.10 1 13 3 3 ALA N N 126.387 0.10 1 14 4 4 LYS H H 8.377 0.01 1 15 4 4 LYS HA H 4.344 0.01 1 16 4 4 LYS C C 176.320 0.10 1 17 4 4 LYS CA C 56.480 0.10 1 18 4 4 LYS CB C 32.994 0.10 1 19 4 4 LYS N N 120.159 0.10 1 20 5 5 ASN H H 8.509 0.01 1 21 5 5 ASN HA H 4.830 0.01 1 22 5 5 ASN C C 175.723 0.10 1 23 5 5 ASN CA C 53.457 0.10 1 24 5 5 ASN CB C 38.807 0.10 1 25 5 5 ASN N N 120.198 0.10 1 26 6 6 THR H H 8.228 0.01 1 27 6 6 THR HA H 4.447 0.01 1 28 6 6 THR C C 174.758 0.10 1 29 6 6 THR CA C 62.393 0.10 1 30 6 6 THR CB C 69.829 0.10 1 31 6 6 THR N N 114.555 0.10 1 32 7 7 SER H H 8.428 0.01 1 33 7 7 SER HA H 4.672 0.01 1 34 7 7 SER C C 173.522 0.10 1 35 7 7 SER CA C 58.912 0.10 1 36 7 7 SER CB C 64.021 0.10 1 37 7 7 SER N N 117.020 0.10 1 38 8 8 CYS H H 8.199 0.01 1 39 8 8 CYS HA H 4.713 0.01 1 40 8 8 CYS C C 174.251 0.10 1 41 8 8 CYS CA C 59.356 0.10 1 42 8 8 CYS CB C 28.044 0.10 1 43 8 8 CYS N N 121.189 0.10 1 44 9 9 GLY H H 8.701 0.01 1 45 9 9 GLY HA2 H 4.877 0.01 1 46 9 9 GLY HA3 H 4.193 0.01 1 47 9 9 GLY C C 173.868 0.10 1 48 9 9 GLY CA C 45.311 0.10 1 49 9 9 GLY N N 114.080 0.10 1 50 10 10 VAL H H 8.826 0.01 1 51 10 10 VAL HA H 5.070 0.01 1 52 10 10 VAL C C 171.754 0.10 1 53 10 10 VAL CA C 60.678 0.10 1 54 10 10 VAL CB C 35.832 0.10 1 55 10 10 VAL N N 119.419 0.10 1 56 11 11 GLN H H 9.300 0.01 1 57 11 11 GLN HA H 5.155 0.01 1 58 11 11 GLN C C 173.907 0.10 1 59 11 11 GLN CA C 54.111 0.10 1 60 11 11 GLN CB C 31.991 0.10 1 61 11 11 GLN N N 125.352 0.10 1 62 12 12 LEU H H 9.843 0.01 1 63 12 12 LEU HA H 5.571 0.01 1 64 12 12 LEU C C 175.696 0.10 1 65 12 12 LEU CA C 52.466 0.10 1 66 12 12 LEU CB C 44.157 0.10 1 67 12 12 LEU N N 125.545 0.10 1 68 13 13 ARG H H 9.138 0.01 1 69 13 13 ARG HA H 5.052 0.01 1 70 13 13 ARG C C 175.228 0.10 1 71 13 13 ARG CA C 55.840 0.10 1 72 13 13 ARG CB C 31.066 0.10 1 73 13 13 ARG N N 123.722 0.10 1 74 14 14 ILE H H 9.529 0.01 1 75 14 14 ILE HA H 4.784 0.01 1 76 14 14 ILE C C 176.546 0.10 1 77 14 14 ILE CA C 61.160 0.10 1 78 14 14 ILE CB C 39.366 0.10 1 79 14 14 ILE N N 128.612 0.10 1 80 15 15 ARG H H 8.665 0.01 1 81 15 15 ARG HA H 4.994 0.01 1 82 15 15 ARG C C 175.475 0.10 1 83 15 15 ARG CA C 54.431 0.10 1 84 15 15 ARG CB C 33.429 0.10 1 85 15 15 ARG N N 125.624 0.10 1 86 16 16 GLY H H 8.904 0.01 1 87 16 16 GLY HA2 H 4.615 0.01 1 88 16 16 GLY HA3 H 3.880 0.01 1 89 16 16 GLY C C 172.716 0.10 1 90 16 16 GLY CA C 45.346 0.10 1 91 16 16 GLY N N 109.659 0.10 1 92 17 17 LYS H H 9.104 0.01 1 93 17 17 LYS HA H 4.787 0.01 1 94 17 17 LYS C C 175.560 0.10 1 95 17 17 LYS CA C 55.146 0.10 1 96 17 17 LYS CB C 31.864 0.10 1 97 17 17 LYS N N 128.959 0.10 1 98 18 18 VAL CA C 59.972 0.10 1 99 18 18 VAL CB C 32.358 0.10 1 100 19 19 GLN H H 7.960 0.01 1 101 19 19 GLN HA H 4.933 0.01 1 102 19 19 GLN C C 176.223 0.10 1 103 19 19 GLN CA C 55.180 0.10 1 104 19 19 GLN CB C 29.519 0.10 1 105 19 19 GLN N N 120.313 0.10 1 106 20 20 GLY CA C 46.159 0.10 1 107 21 21 VAL H H 8.537 0.01 1 108 21 21 VAL C C 175.712 0.10 1 109 21 21 VAL N N 112.931 0.10 1 110 22 22 GLY H H 8.922 0.01 1 111 22 22 GLY CA C 46.356 0.10 1 112 22 22 GLY N N 111.162 0.10 1 113 25 25 PRO C C 178.485 0.10 1 114 25 25 PRO CA C 66.046 0.10 1 115 25 25 PRO CB C 30.705 0.10 1 116 26 26 PHE H H 7.159 0.01 1 117 26 26 PHE HA H 4.542 0.01 1 118 26 26 PHE C C 176.170 0.10 1 119 26 26 PHE CA C 60.452 0.10 1 120 26 26 PHE CB C 38.263 0.10 1 121 26 26 PHE N N 119.288 0.10 1 122 27 27 VAL H H 8.145 0.01 1 123 27 27 VAL HA H 4.303 0.01 1 124 27 27 VAL C C 176.622 0.10 1 125 27 27 VAL CA C 67.185 0.10 1 126 27 27 VAL CB C 31.255 0.10 1 127 27 27 VAL N N 120.445 0.10 1 128 28 28 TRP H H 8.535 0.01 1 129 28 28 TRP HA H 3.969 0.01 1 130 28 28 TRP C C 177.222 0.10 1 131 28 28 TRP CA C 62.284 0.10 1 132 28 28 TRP CB C 29.300 0.10 1 133 28 28 TRP N N 118.787 0.10 1 134 29 29 GLN H H 8.487 0.01 1 135 29 29 GLN HA H 3.581 0.01 1 136 29 29 GLN C C 178.815 0.10 1 137 29 29 GLN CA C 59.337 0.10 1 138 29 29 GLN CB C 28.032 0.10 1 139 29 29 GLN N N 119.114 0.10 1 140 30 30 LEU H H 7.841 0.01 1 141 30 30 LEU HA H 3.788 0.01 1 142 30 30 LEU C C 178.395 0.10 1 143 30 30 LEU CA C 57.638 0.10 1 144 30 30 LEU CB C 41.926 0.10 1 145 30 30 LEU N N 121.540 0.10 1 146 31 31 ALA H H 8.134 0.01 1 147 31 31 ALA HA H 4.736 0.01 1 148 31 31 ALA C C 179.845 0.10 1 149 31 31 ALA CA C 55.025 0.10 1 150 31 31 ALA CB C 16.559 0.10 1 151 31 31 ALA N N 119.607 0.10 1 152 32 32 GLN H H 7.571 0.01 1 153 32 32 GLN HA H 3.789 0.01 1 154 32 32 GLN C C 179.699 0.10 1 155 32 32 GLN CA C 57.748 0.10 1 156 32 32 GLN CB C 27.543 0.10 1 157 32 32 GLN N N 115.297 0.10 1 158 33 33 GLN H H 7.674 0.01 1 159 33 33 GLN HA H 3.891 0.01 1 160 33 33 GLN C C 177.825 0.10 1 161 33 33 GLN CA C 58.716 0.10 1 162 33 33 GLN CB C 28.238 0.10 1 163 33 33 GLN N N 119.719 0.10 1 164 34 34 LEU H H 7.642 0.01 1 165 34 34 LEU HA H 4.217 0.01 1 166 34 34 LEU C C 175.188 0.10 1 167 34 34 LEU CA C 54.448 0.10 1 168 34 34 LEU CB C 42.356 0.10 1 169 34 34 LEU N N 116.438 0.10 1 170 35 35 ASN H H 7.509 0.01 1 171 35 35 ASN HA H 4.130 0.01 1 172 35 35 ASN C C 173.099 0.10 1 173 35 35 ASN CA C 54.170 0.10 1 174 35 35 ASN CB C 36.866 0.10 1 175 35 35 ASN N N 117.478 0.10 1 176 36 36 LEU H H 7.696 0.01 1 177 36 36 LEU HA H 4.355 0.01 1 178 36 36 LEU C C 176.235 0.10 1 179 36 36 LEU CA C 52.886 0.10 1 180 36 36 LEU CB C 42.745 0.10 1 181 36 36 LEU N N 114.749 0.10 1 182 37 37 HIS H H 10.152 0.01 1 183 37 37 HIS HA H 4.558 0.01 1 184 37 37 HIS C C 172.704 0.10 1 185 37 37 HIS CA C 55.928 0.10 1 186 37 37 HIS CB C 30.943 0.10 1 187 37 37 HIS N N 116.628 0.10 1 188 38 38 GLY H H 8.714 0.01 1 189 38 38 GLY C C 171.449 0.10 1 190 38 38 GLY CA C 45.121 0.10 1 191 38 38 GLY N N 110.956 0.10 1 192 39 39 ASP H H 9.338 0.01 1 193 39 39 ASP HA H 4.496 0.01 1 194 39 39 ASP C C 173.570 0.10 1 195 39 39 ASP CA C 53.182 0.10 1 196 39 39 ASP CB C 44.200 0.10 1 197 39 39 ASP N N 121.763 0.10 1 198 40 40 VAL H H 7.902 0.01 1 199 40 40 VAL HA H 5.178 0.01 1 200 40 40 VAL C C 171.294 0.10 1 201 40 40 VAL CA C 58.556 0.10 1 202 40 40 VAL CB C 34.870 0.10 1 203 40 40 VAL N N 113.681 0.10 1 204 41 41 CYS H H 8.787 0.01 1 205 41 41 CYS HA H 5.182 0.01 1 206 41 41 CYS C C 173.205 0.10 1 207 41 41 CYS CA C 56.258 0.10 1 208 41 41 CYS CB C 32.459 0.10 1 209 41 41 CYS N N 121.339 0.10 1 210 42 42 ASN H H 9.226 0.01 1 211 42 42 ASN HA H 5.244 0.01 1 212 42 42 ASN C C 175.116 0.10 1 213 42 42 ASN CA C 53.538 0.10 1 214 42 42 ASN CB C 38.486 0.10 1 215 42 42 ASN N N 121.802 0.10 1 216 43 43 ASP H H 8.115 0.01 1 217 43 43 ASP HA H 4.778 0.01 1 218 43 43 ASP C C 175.623 0.10 1 219 43 43 ASP CA C 53.901 0.10 1 220 43 43 ASP CB C 43.446 0.10 1 221 43 43 ASP N N 123.021 0.10 1 222 44 44 GLY H H 8.899 0.01 1 223 44 44 GLY HA2 H 3.704 0.01 1 224 44 44 GLY HA3 H 4.017 0.01 1 225 44 44 GLY C C 174.980 0.10 1 226 44 44 GLY CA C 47.104 0.10 1 227 44 44 GLY N N 115.176 0.10 1 228 45 45 ASP H H 8.557 0.01 1 229 45 45 ASP HA H 4.757 0.01 1 230 45 45 ASP C C 176.221 0.10 1 231 45 45 ASP CA C 54.153 0.10 1 232 45 45 ASP CB C 40.732 0.10 1 233 45 45 ASP N N 125.101 0.10 1 234 46 46 GLY H H 8.160 0.01 1 235 46 46 GLY HA2 H 4.535 0.01 1 236 46 46 GLY HA3 H 4.017 0.01 1 237 46 46 GLY C C 173.182 0.10 1 238 46 46 GLY CA C 44.823 0.10 1 239 46 46 GLY N N 110.026 0.10 1 240 47 47 VAL H H 8.730 0.01 1 241 47 47 VAL HA H 5.006 0.01 1 242 47 47 VAL C C 173.723 0.10 1 243 47 47 VAL CA C 61.089 0.10 1 244 47 47 VAL CB C 36.507 0.10 1 245 47 47 VAL N N 121.367 0.10 1 246 48 48 GLU H H 9.200 0.01 1 247 48 48 GLU C C 175.541 0.10 1 248 48 48 GLU CA C 54.326 0.10 1 249 48 48 GLU CB C 31.900 0.10 1 250 48 48 GLU N N 126.631 0.10 1 251 49 49 VAL H H 9.574 0.01 1 252 49 49 VAL HA H 5.179 0.01 1 253 49 49 VAL C C 174.233 0.10 1 254 49 49 VAL CA C 60.725 0.10 1 255 49 49 VAL CB C 35.017 0.10 1 256 49 49 VAL N N 128.977 0.10 1 257 50 50 ARG H H 9.357 0.01 1 258 50 50 ARG HA H 5.481 0.01 1 259 50 50 ARG C C 175.684 0.10 1 260 50 50 ARG CA C 55.398 0.10 1 261 50 50 ARG CB C 32.553 0.10 1 262 50 50 ARG N N 127.246 0.10 1 263 51 51 LEU H H 9.247 0.01 1 264 51 51 LEU C C 178.954 0.10 1 265 51 51 LEU CA C 53.331 0.10 1 266 51 51 LEU CB C 47.586 0.10 1 267 51 51 LEU N N 119.835 0.10 1 268 52 52 ARG H H 8.671 0.01 1 269 52 52 ARG HA H 4.599 0.01 1 270 52 52 ARG C C 175.226 0.10 1 271 52 52 ARG CA C 58.248 0.10 1 272 52 52 ARG CB C 31.282 0.10 1 273 52 52 ARG N N 122.611 0.10 1 274 53 53 GLU H H 8.089 0.01 1 275 53 53 GLU HA H 3.303 0.01 1 276 53 53 GLU C C 174.640 0.10 1 277 53 53 GLU CA C 58.330 0.10 1 278 53 53 GLU CB C 30.064 0.10 1 279 53 53 GLU N N 119.988 0.10 1 280 54 54 ASP H H 8.027 0.01 1 281 54 54 ASP HA H 4.724 0.01 1 282 54 54 ASP C C 177.275 0.10 1 283 54 54 ASP CA C 52.520 0.10 1 284 54 54 ASP CB C 42.400 0.10 1 285 54 54 ASP N N 117.808 0.10 1 286 55 55 PRO C C 175.944 0.10 1 287 55 55 PRO CA C 63.619 0.10 1 288 55 55 PRO CB C 33.045 0.10 1 289 56 56 GLU H H 8.573 0.01 1 290 56 56 GLU HA H 4.036 0.01 1 291 56 56 GLU C C 178.844 0.10 1 292 56 56 GLU CA C 62.037 0.10 1 293 56 56 GLU CB C 28.566 0.10 1 294 56 56 GLU N N 123.196 0.10 1 295 57 57 THR H H 8.529 0.01 1 296 57 57 THR HA H 4.048 0.01 1 297 57 57 THR C C 176.150 0.10 1 298 57 57 THR CA C 66.736 0.10 1 299 57 57 THR CB C 68.203 0.10 1 300 57 57 THR N N 115.339 0.10 1 301 58 58 PHE H H 8.624 0.01 1 302 58 58 PHE HA H 3.735 0.01 1 303 58 58 PHE C C 175.645 0.10 1 304 58 58 PHE CA C 61.719 0.10 1 305 58 58 PHE CB C 38.337 0.10 1 306 58 58 PHE N N 123.413 0.10 1 307 59 59 LEU H H 8.604 0.01 1 308 59 59 LEU HA H 3.725 0.01 1 309 59 59 LEU C C 178.398 0.10 1 310 59 59 LEU CA C 58.158 0.10 1 311 59 59 LEU CB C 41.888 0.10 1 312 59 59 LEU N N 117.771 0.10 1 313 60 60 VAL H H 7.559 0.01 1 314 60 60 VAL HA H 3.760 0.01 1 315 60 60 VAL C C 179.637 0.10 1 316 60 60 VAL CA C 67.083 0.10 1 317 60 60 VAL CB C 31.831 0.10 1 318 60 60 VAL N N 117.810 0.10 1 319 61 61 GLN H H 7.750 0.01 1 320 61 61 GLN HA H 3.954 0.01 1 321 61 61 GLN C C 177.419 0.10 1 322 61 61 GLN CA C 58.496 0.10 1 323 61 61 GLN CB C 28.817 0.10 1 324 61 61 GLN N N 117.297 0.10 1 325 62 62 LEU H H 8.622 0.01 1 326 62 62 LEU HA H 3.680 0.01 1 327 62 62 LEU C C 177.426 0.10 1 328 62 62 LEU CA C 58.190 0.10 1 329 62 62 LEU CB C 42.303 0.10 1 330 62 62 LEU N N 122.689 0.10 1 331 63 63 TYR H H 7.471 0.01 1 332 63 63 TYR HA H 3.089 0.01 1 333 63 63 TYR C C 179.729 0.10 1 334 63 63 TYR CA C 61.682 0.10 1 335 63 63 TYR CB C 38.461 0.10 1 336 63 63 TYR N N 112.102 0.10 1 337 64 64 GLN H H 7.953 0.01 1 338 64 64 GLN HA H 4.019 0.01 1 339 64 64 GLN C C 177.554 0.10 1 340 64 64 GLN CA C 58.814 0.10 1 341 64 64 GLN CB C 29.360 0.10 1 342 64 64 GLN N N 116.725 0.10 1 343 65 65 HIS H H 8.080 0.01 1 344 65 65 HIS HA H 4.859 0.01 1 345 65 65 HIS C C 171.454 0.10 1 346 65 65 HIS CA C 54.519 0.10 1 347 65 65 HIS CB C 28.729 0.10 1 348 65 65 HIS N N 112.443 0.10 1 349 66 66 CYS H H 6.872 0.01 1 350 66 66 CYS HA H 3.940 0.01 1 351 66 66 CYS C C 172.547 0.10 1 352 66 66 CYS CA C 58.040 0.10 1 353 66 66 CYS CB C 27.275 0.10 1 354 66 66 CYS N N 121.513 0.10 1 355 69 69 LEU H H 8.1024 0.01 1 356 69 69 LEU C C 177.146 0.10 1 357 69 69 LEU CA C 55.371 0.10 1 358 69 69 LEU CB C 42.404 0.10 1 359 69 69 LEU N N 121.99694 0.10 1 360 70 70 ALA H H 8.12754 0.01 1 361 70 70 ALA HA H 4.241 0.01 1 362 70 70 ALA C C 177.503 0.10 1 363 70 70 ALA CA C 52.405 0.10 1 364 70 70 ALA CB C 19.296 0.10 1 365 70 70 ALA N N 124.76765 0.10 1 366 71 71 ARG H H 8.13055 0.01 1 367 71 71 ARG C C 176.264 0.10 1 368 71 71 ARG CA C 56.153 0.10 1 369 71 71 ARG CB C 30.710 0.10 1 370 71 71 ARG N N 120.52236 0.10 1 371 72 72 ILE H H 8.0264 0.01 1 372 72 72 ILE C C 175.863 0.10 1 373 72 72 ILE CA C 61.239 0.10 1 374 72 72 ILE CB C 38.779 0.10 1 375 72 72 ILE N N 121.433 0.10 1 376 73 73 ASP H H 8.41444 0.01 1 377 73 73 ASP HA H 4.711 0.01 1 378 73 73 ASP C C 174.929 0.10 1 379 73 73 ASP CA C 53.153 0.10 1 380 73 73 ASP CB C 38.450 0.10 1 381 73 73 ASP N N 122.7901 0.10 1 382 74 74 SER H H 8.07672 0.01 1 383 74 74 SER HA H 4.417 0.01 1 384 74 74 SER C C 174.349 0.10 1 385 74 74 SER CA C 58.517 0.10 1 386 74 74 SER CB C 63.875 0.10 1 387 74 74 SER N N 116.37447 0.10 1 388 75 75 VAL H H 7.91945 0.01 1 389 75 75 VAL HA H 4.085 0.01 1 390 75 75 VAL C C 175.987 0.10 1 391 75 75 VAL CA C 62.525 0.10 1 392 75 75 VAL CB C 32.585 0.10 1 393 75 75 VAL N N 121.0325 0.10 1 394 77 77 ARG H H 8.22814 0.01 1 395 77 77 ARG HA H 4.587 0.01 1 396 77 77 ARG C C 175.812 0.10 1 397 77 77 ARG CA C 55.940 0.10 1 398 77 77 ARG CB C 30.790 0.10 1 399 77 77 ARG N N 122.46848 0.10 1 400 78 78 GLU H H 8.18876 0.01 1 401 78 78 GLU C C 173.994 0.10 1 402 78 78 GLU CA C 53.661 0.10 1 403 78 78 GLU CB C 28.312 0.10 1 404 78 78 GLU N N 122.04137 0.10 1 405 81 81 ILE H H 7.782 0.01 1 406 81 81 ILE HA H 4.048 0.01 1 407 81 81 ILE C C 175.491 0.10 1 408 81 81 ILE CA C 60.965 0.10 1 409 81 81 ILE CB C 38.621 0.10 1 410 81 81 ILE N N 122.7597 0.10 1 411 82 82 TRP H H 7.93842 0.01 1 412 82 82 TRP HA H 4.559 0.01 1 413 82 82 TRP C C 176.134 0.10 1 414 82 82 TRP CA C 57.419 0.10 1 415 82 82 TRP CB C 29.601 0.10 1 416 82 82 TRP N N 125.05073 0.10 1 417 83 83 SER H H 7.87053 0.01 1 418 83 83 SER HA H 4.282 0.01 1 419 83 83 SER C C 173.859 0.10 1 420 83 83 SER CA C 58.365 0.10 1 421 83 83 SER CB C 63.957 0.10 1 422 83 83 SER N N 116.88342 0.10 1 423 84 84 GLN H H 7.99478 0.01 1 424 84 84 GLN C C 175.505 0.10 1 425 84 84 GLN CA C 55.732 0.10 1 426 84 84 GLN CB C 29.508 0.10 1 427 84 84 GLN N N 121.58251 0.10 1 428 85 85 LEU H H 8.04704 0.01 1 429 85 85 LEU HA H 4.496 0.01 1 430 85 85 LEU C C 175.295 0.10 1 431 85 85 LEU CA C 53.318 0.10 1 432 85 85 LEU CB C 41.711 0.10 1 433 85 85 LEU N N 124.29249 0.10 1 434 87 87 THR H H 8.391 0.01 1 435 87 87 THR HA H 4.113 0.01 1 436 87 87 THR C C 173.900 0.10 1 437 87 87 THR CA C 61.608 0.10 1 438 87 87 THR CB C 69.097 0.10 1 439 87 87 THR N N 110.996 0.10 1 440 88 88 GLU H H 7.977 0.01 1 441 88 88 GLU C C 174.471 0.10 1 442 88 88 GLU CA C 54.753 0.10 1 443 88 88 GLU CB C 33.117 0.10 1 444 88 88 GLU N N 120.332 0.10 1 445 89 89 PHE H H 9.204 0.01 1 446 89 89 PHE HA H 5.480 0.01 1 447 89 89 PHE C C 175.351 0.10 1 448 89 89 PHE CA C 57.645 0.10 1 449 89 89 PHE CB C 40.508 0.10 1 450 89 89 PHE N N 124.328 0.10 1 451 90 90 THR H H 7.711 0.01 1 452 90 90 THR HA H 4.903 0.01 1 453 90 90 THR C C 172.665 0.10 1 454 90 90 THR CA C 60.778 0.10 1 455 90 90 THR CB C 72.375 0.10 1 456 90 90 THR N N 119.719 0.10 1 457 91 91 ILE H H 8.465 0.01 1 458 91 91 ILE HA H 4.446 0.01 1 459 91 91 ILE C C 175.227 0.10 1 460 91 91 ILE CA C 61.548 0.10 1 461 91 91 ILE CB C 38.809 0.10 1 462 91 91 ILE N N 121.736 0.10 1 463 92 92 ARG H H 8.808 0.01 1 464 92 92 ARG HA H 4.443 0.01 1 465 92 92 ARG C C 179.993 0.10 1 466 92 92 ARG CA C 56.794 0.10 1 467 92 92 ARG CB C 32.418 0.10 1 468 92 92 ARG N N 134.446 0.10 1 stop_ save_