data_27139 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HypF-N native backbone assignment ; _BMRB_accession_number 27139 _BMRB_flat_file_name bmr27139.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 native condition (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" 161 "13C chemical shifts" 244 "15N chemical shifts" 81 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' 27138 'HypF-N backbone assignment in non-toxic oligomer solution conditions' 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_sample_1 _Saveframe_category sample _Sample_type solution _Details 'HypF-N at 200 uM in 50 mM NaAc, 2 mM DTT, 50 mM NaPO4, pH 5.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 10 % 'natural abundance' 'ammonium acetate' 50 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' $N_terminal_domain_of_HypF_(HypF-N) 200 uM '[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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_native _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 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 4.773 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_ _Software_label $CCPN_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_native _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 57.978 0.10 1 6 2 2 SER CB C 63.758 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 52.528 0.10 1 12 3 3 ALA CB C 18.555 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 56.228 0.10 1 18 4 4 LYS CB C 32.742 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 53.205 0.10 1 24 5 5 ASN CB C 38.555 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 62.141 0.10 1 30 6 6 THR CB C 69.577 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 58.660 0.10 1 36 7 7 SER CB C 63.769 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 59.104 0.10 1 42 8 8 CYS CB C 27.792 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 45.059 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 60.426 0.10 1 54 10 10 VAL CB C 35.580 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 53.859 0.10 1 60 11 11 GLN CB C 31.739 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 52.214 0.10 1 66 12 12 LEU CB C 43.905 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 55.588 0.10 1 72 13 13 ARG CB C 30.814 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 60.908 0.10 1 78 14 14 ILE CB C 39.114 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 54.179 0.10 1 84 15 15 ARG CB C 33.177 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 45.094 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 54.894 0.10 1 96 17 17 LYS CB C 31.612 0.10 1 97 17 17 LYS N N 128.959 0.10 1 98 18 18 VAL CA C 59.781 0.10 1 99 18 18 VAL CB C 32.104 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 54.974 0.10 1 104 19 19 GLN CB C 29.265 0.10 1 105 19 19 GLN N N 120.313 0.10 1 106 20 20 GLY CA C 45.741 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 46.102 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 65.792 0.10 1 115 25 25 PRO CB C 30.451 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 60.200 0.10 1 120 26 26 PHE CB C 38.011 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 66.933 0.10 1 126 27 27 VAL CB C 31.003 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 62.032 0.10 1 132 28 28 TRP CB C 29.048 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 59.085 0.10 1 138 29 29 GLN CB C 27.780 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 57.386 0.10 1 144 30 30 LEU CB C 41.674 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 54.773 0.10 1 150 31 31 ALA CB C 16.307 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 57.496 0.10 1 156 32 32 GLN CB C 27.291 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 58.464 0.10 1 162 33 33 GLN CB C 27.986 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 54.196 0.10 1 168 34 34 LEU CB C 42.104 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 53.918 0.10 1 174 35 35 ASN CB C 36.614 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 52.634 0.10 1 180 36 36 LEU CB C 42.493 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 55.676 0.10 1 186 37 37 HIS CB C 30.691 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 44.869 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 52.930 0.10 1 196 39 39 ASP CB C 43.948 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 58.304 0.10 1 202 40 40 VAL CB C 34.618 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 56.006 0.10 1 208 41 41 CYS CB C 32.207 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 53.286 0.10 1 214 42 42 ASN CB C 38.234 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 53.649 0.10 1 220 43 43 ASP CB C 43.194 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 46.852 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 53.901 0.10 1 232 45 45 ASP CB C 40.480 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 44.571 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 60.837 0.10 1 244 47 47 VAL CB C 36.255 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 HA H 5.642 0.01 1 248 48 48 GLU C C 175.541 0.10 1 249 48 48 GLU CA C 54.074 0.10 1 250 48 48 GLU CB C 31.648 0.10 1 251 48 48 GLU N N 126.631 0.10 1 252 49 49 VAL H H 9.574 0.01 1 253 49 49 VAL HA H 5.179 0.01 1 254 49 49 VAL C C 174.233 0.10 1 255 49 49 VAL CA C 60.473 0.10 1 256 49 49 VAL CB C 34.765 0.10 1 257 49 49 VAL N N 128.977 0.10 1 258 50 50 ARG H H 9.357 0.01 1 259 50 50 ARG HA H 5.481 0.01 1 260 50 50 ARG C C 175.684 0.10 1 261 50 50 ARG CA C 55.146 0.10 1 262 50 50 ARG CB C 32.301 0.10 1 263 50 50 ARG N N 127.246 0.10 1 264 51 51 LEU H H 9.247 0.01 1 265 51 51 LEU HA H 5.900 0.01 1 266 51 51 LEU C C 178.954 0.10 1 267 51 51 LEU CA C 53.079 0.10 1 268 51 51 LEU CB C 47.334 0.10 1 269 51 51 LEU N N 119.835 0.10 1 270 52 52 ARG H H 8.671 0.01 1 271 52 52 ARG HA H 4.599 0.01 1 272 52 52 ARG C C 175.226 0.10 1 273 52 52 ARG CA C 57.996 0.10 1 274 52 52 ARG CB C 31.030 0.10 1 275 52 52 ARG N N 122.611 0.10 1 276 53 53 GLU H H 8.089 0.01 1 277 53 53 GLU HA H 3.303 0.01 1 278 53 53 GLU C C 174.640 0.10 1 279 53 53 GLU CA C 58.078 0.10 1 280 53 53 GLU CB C 29.812 0.10 1 281 53 53 GLU N N 119.988 0.10 1 282 54 54 ASP H H 8.027 0.01 1 283 54 54 ASP HA H 4.724 0.01 1 284 54 54 ASP C C 177.275 0.10 1 285 54 54 ASP CA C 52.268 0.10 1 286 54 54 ASP CB C 42.148 0.10 1 287 54 54 ASP N N 117.808 0.10 1 288 55 55 PRO C C 175.944 0.10 1 289 55 55 PRO CA C 63.367 0.10 1 290 55 55 PRO CB C 33.045 0.10 1 291 56 56 GLU H H 8.573 0.01 1 292 56 56 GLU HA H 4.036 0.01 1 293 56 56 GLU C C 178.844 0.10 1 294 56 56 GLU CA C 61.785 0.10 1 295 56 56 GLU CB C 28.314 0.10 1 296 56 56 GLU N N 123.196 0.10 1 297 57 57 THR H H 8.529 0.01 1 298 57 57 THR HA H 4.048 0.01 1 299 57 57 THR C C 176.150 0.10 1 300 57 57 THR CA C 66.484 0.10 1 301 57 57 THR CB C 67.951 0.10 1 302 57 57 THR N N 115.339 0.10 1 303 58 58 PHE H H 8.624 0.01 1 304 58 58 PHE HA H 3.735 0.01 1 305 58 58 PHE C C 175.645 0.10 1 306 58 58 PHE CA C 61.467 0.10 1 307 58 58 PHE CB C 38.085 0.10 1 308 58 58 PHE N N 123.413 0.10 1 309 59 59 LEU H H 8.604 0.01 1 310 59 59 LEU HA H 3.725 0.01 1 311 59 59 LEU C C 178.398 0.10 1 312 59 59 LEU CA C 57.906 0.10 1 313 59 59 LEU CB C 41.636 0.10 1 314 59 59 LEU N N 117.771 0.10 1 315 60 60 VAL H H 7.559 0.01 1 316 60 60 VAL HA H 3.760 0.01 1 317 60 60 VAL C C 179.637 0.10 1 318 60 60 VAL CA C 66.831 0.10 1 319 60 60 VAL CB C 31.579 0.10 1 320 60 60 VAL N N 117.810 0.10 1 321 61 61 GLN H H 7.750 0.01 1 322 61 61 GLN HA H 3.954 0.01 1 323 61 61 GLN C C 177.419 0.10 1 324 61 61 GLN CA C 58.244 0.10 1 325 61 61 GLN CB C 28.565 0.10 1 326 61 61 GLN N N 117.297 0.10 1 327 62 62 LEU H H 8.622 0.01 1 328 62 62 LEU HA H 3.680 0.01 1 329 62 62 LEU C C 177.426 0.10 1 330 62 62 LEU CA C 57.938 0.10 1 331 62 62 LEU CB C 42.051 0.10 1 332 62 62 LEU N N 122.689 0.10 1 333 63 63 TYR H H 7.471 0.01 1 334 63 63 TYR HA H 3.089 0.01 1 335 63 63 TYR C C 179.729 0.10 1 336 63 63 TYR CA C 61.430 0.10 1 337 63 63 TYR CB C 38.209 0.10 1 338 63 63 TYR N N 112.102 0.10 1 339 64 64 GLN H H 7.953 0.01 1 340 64 64 GLN HA H 4.019 0.01 1 341 64 64 GLN C C 177.554 0.10 1 342 64 64 GLN CA C 58.562 0.10 1 343 64 64 GLN CB C 29.108 0.10 1 344 64 64 GLN N N 116.725 0.10 1 345 65 65 HIS H H 8.080 0.01 1 346 65 65 HIS HA H 4.859 0.01 1 347 65 65 HIS C C 171.454 0.10 1 348 65 65 HIS CA C 54.267 0.10 1 349 65 65 HIS CB C 28.477 0.10 1 350 65 65 HIS N N 112.443 0.10 1 351 66 66 CYS H H 6.872 0.01 1 352 66 66 CYS HA H 3.940 0.01 1 353 66 66 CYS C C 172.547 0.10 1 354 66 66 CYS CA C 57.788 0.10 1 355 66 66 CYS CB C 27.023 0.10 1 356 66 66 CYS N N 121.513 0.10 1 357 69 69 LEU H H 8.063 0.01 1 358 69 69 LEU HA H 4.254 0.01 1 359 69 69 LEU C C 176.697 0.10 1 360 69 69 LEU CA C 55.559 0.10 1 361 69 69 LEU CB C 41.358 0.10 1 362 69 69 LEU N N 115.284 0.10 1 363 70 70 ALA H H 7.845 0.01 1 364 70 70 ALA HA H 4.880 0.01 1 365 70 70 ALA C C 175.701 0.10 1 366 70 70 ALA CA C 50.046 0.10 1 367 70 70 ALA CB C 22.062 0.10 1 368 70 70 ALA N N 120.746 0.10 1 369 71 71 ARG H H 7.987 0.01 1 370 71 71 ARG HA H 4.427 0.01 1 371 71 71 ARG C C 174.208 0.10 1 372 71 71 ARG CA C 55.767 0.10 1 373 71 71 ARG CB C 33.238 0.10 1 374 71 71 ARG N N 119.622 0.10 1 375 72 72 ILE H H 9.001 0.01 1 376 72 72 ILE HA H 3.886 0.01 1 377 72 72 ILE C C 175.094 0.10 1 378 72 72 ILE CA C 61.503 0.10 1 379 72 72 ILE CB C 38.380 0.10 1 380 72 72 ILE N N 128.468 0.10 1 381 73 73 ASP H H 9.531 0.01 1 382 73 73 ASP HA H 4.900 0.01 1 383 73 73 ASP C C 176.546 0.10 1 384 73 73 ASP CA C 55.466 0.10 1 385 73 73 ASP CB C 41.868 0.10 1 386 73 73 ASP N N 128.356 0.10 1 387 74 74 SER H H 7.843 0.01 1 388 74 74 SER HA H 4.642 0.01 1 389 74 74 SER C C 171.998 0.10 1 390 74 74 SER CA C 58.014 0.10 1 391 74 74 SER CB C 64.593 0.10 1 392 74 74 SER N N 111.632 0.10 1 393 75 75 VAL H H 8.367 0.01 1 394 75 75 VAL HA H 4.997 0.01 1 395 75 75 VAL C C 175.273 0.10 1 396 75 75 VAL CA C 61.838 0.10 1 397 75 75 VAL CB C 34.529 0.10 1 398 75 75 VAL N N 120.162 0.10 1 399 76 76 GLU H H 8.927 0.01 1 400 76 76 GLU HA H 4.785 0.01 1 401 76 76 GLU C C 175.033 0.10 1 402 76 76 GLU CA C 54.553 0.10 1 403 76 76 GLU CB C 31.920 0.10 1 404 76 76 GLU N N 128.298 0.10 1 405 77 77 ARG H H 8.926 0.01 1 406 77 77 ARG HA H 5.443 0.01 1 407 77 77 ARG C C 175.010 0.10 1 408 77 77 ARG CA C 54.303 0.10 1 409 77 77 ARG CB C 33.506 0.10 1 410 77 77 ARG N N 124.287 0.10 1 411 78 78 GLU H H 8.904 0.01 1 412 78 78 GLU HA H 5.064 0.01 1 413 78 78 GLU C C 172.653 0.10 1 414 78 78 GLU CA C 53.936 0.10 1 415 78 78 GLU CB C 32.224 0.10 1 416 78 78 GLU N N 123.519 0.10 1 417 80 80 PHE H H 7.651 0.01 1 418 80 80 PHE HA H 4.510 0.01 1 419 80 80 PHE C C 172.034 0.10 1 420 80 80 PHE CA C 57.356 0.10 1 421 80 80 PHE CB C 42.514 0.10 1 422 80 80 PHE N N 121.598 0.10 1 423 81 81 ILE H H 7.629 0.01 1 424 81 81 ILE HA H 4.126 0.01 1 425 81 81 ILE C C 175.157 0.10 1 426 81 81 ILE CA C 59.356 0.10 1 427 81 81 ILE CB C 37.514 0.10 1 428 81 81 ILE N N 126.012 0.10 1 429 82 82 TRP H H 8.418 0.01 1 430 82 82 TRP HA H 4.263 0.01 1 431 82 82 TRP C C 176.959 0.10 1 432 82 82 TRP CA C 56.714 0.10 1 433 82 82 TRP CB C 29.132 0.10 1 434 82 82 TRP N N 128.437 0.10 1 435 83 83 SER H H 9.117 0.01 1 436 83 83 SER HA H 4.336 0.01 1 437 83 83 SER CA C 60.379 0.10 1 438 83 83 SER CB C 62.521 0.10 1 439 83 83 SER N N 121.194 0.10 1 440 84 84 GLN H H 7.585 0.01 1 441 84 84 GLN HA H 4.511 0.01 1 442 84 84 GLN C C 175.204 0.10 1 443 84 84 GLN CA C 54.480 0.10 1 444 84 84 GLN CB C 30.785 0.10 1 445 84 84 GLN N N 118.837 0.10 1 446 85 85 LEU H H 8.815 0.01 1 447 85 85 LEU HA H 3.936 0.01 1 448 85 85 LEU C C 174.758 0.10 1 449 85 85 LEU CA C 53.152 0.10 1 450 85 85 LEU CB C 40.658 0.10 1 451 85 85 LEU N N 126.849 0.10 1 452 87 87 THR H H 8.391 0.01 1 453 87 87 THR HA H 4.113 0.01 1 454 87 87 THR C C 173.900 0.10 1 455 87 87 THR CA C 61.356 0.10 1 456 87 87 THR CB C 68.845 0.10 1 457 87 87 THR N N 110.996 0.10 1 458 88 88 GLU H H 7.977 0.01 1 459 88 88 GLU C C 174.471 0.10 1 460 88 88 GLU CA C 54.501 0.10 1 461 88 88 GLU CB C 32.865 0.10 1 462 88 88 GLU N N 120.332 0.10 1 463 89 89 PHE H H 9.204 0.01 1 464 89 89 PHE HA H 5.480 0.01 1 465 89 89 PHE C C 175.351 0.10 1 466 89 89 PHE CA C 57.393 0.10 1 467 89 89 PHE CB C 40.256 0.10 1 468 89 89 PHE N N 124.328 0.10 1 469 90 90 THR H H 7.711 0.01 1 470 90 90 THR HA H 4.903 0.01 1 471 90 90 THR C C 172.665 0.10 1 472 90 90 THR CA C 60.526 0.10 1 473 90 90 THR CB C 72.123 0.10 1 474 90 90 THR N N 119.719 0.10 1 475 91 91 ILE H H 8.465 0.01 1 476 91 91 ILE HA H 4.446 0.01 1 477 91 91 ILE C C 175.227 0.10 1 478 91 91 ILE CA C 61.296 0.10 1 479 91 91 ILE CB C 38.557 0.10 1 480 91 91 ILE N N 121.736 0.10 1 481 92 92 ARG H H 8.808 0.01 1 482 92 92 ARG HA H 4.443 0.01 1 483 92 92 ARG C C 179.993 0.10 1 484 92 92 ARG CA C 56.542 0.10 1 485 92 92 ARG CB C 32.166 0.10 1 486 92 92 ARG N N 134.446 0.10 1 stop_ save_