data_27246 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments of engineered hairpin loop3 mutant of single chain monellin. ; _BMRB_accession_number 27246 _BMRB_flat_file_name bmr27246.str _Entry_type original _Submission_date 2017-09-08 _Accession_date 2017-09-08 _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 Surana Parag . . 2 Nandwani Neha . . 3 Udgaonkar Jayant B. . 4 Gosavi Shachi . . 5 Das Ranabir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 263 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27247 'Backbone assignments of domain swapped dimer of engineered hairpin loop3 mutant of single chain Monellin' stop_ _Original_release_date 2017-09-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A five-residue motif for the design of domain swapping in proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30692525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nandwani Neha . . 2 Surana Parag . . 3 Negi Hitendra . . 4 Mascarenhas Nahren M. . 5 Udgaonkar Jayant B. . 6 Das Ranabir . . 7 Gosavi Shachi . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 452 _Page_last 452 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'single chain monellin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'single chain monellin' $single_chain_monellin stop_ _System_molecular_weight 11000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_single_chain_monellin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common single_chain_monellin _Molecular_mass 11479 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MGEWEIIDIGPFTQNLGKFA VDEENKIGQYGRLTFNKVIR PCMKKTIYENEGFREIKGYE YQLYVYASDKLFRADISEQV VAGGRKLLRFNGPVPPPSTP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 GLU 4 TRP 5 GLU 6 ILE 7 ILE 8 ASP 9 ILE 10 GLY 11 PRO 12 PHE 13 THR 14 GLN 15 ASN 16 LEU 17 GLY 18 LYS 19 PHE 20 ALA 21 VAL 22 ASP 23 GLU 24 GLU 25 ASN 26 LYS 27 ILE 28 GLY 29 GLN 30 TYR 31 GLY 32 ARG 33 LEU 34 THR 35 PHE 36 ASN 37 LYS 38 VAL 39 ILE 40 ARG 41 PRO 42 CYS 43 MET 44 LYS 45 LYS 46 THR 47 ILE 48 TYR 49 GLU 50 ASN 51 GLU 52 GLY 53 PHE 54 ARG 55 GLU 56 ILE 57 LYS 58 GLY 59 TYR 60 GLU 61 TYR 62 GLN 63 LEU 64 TYR 65 VAL 66 TYR 67 ALA 68 SER 69 ASP 70 LYS 71 LEU 72 PHE 73 ARG 74 ALA 75 ASP 76 ILE 77 SER 78 GLU 79 GLN 80 VAL 81 VAL 82 ALA 83 GLY 84 GLY 85 ARG 86 LYS 87 LEU 88 LEU 89 ARG 90 PHE 91 ASN 92 GLY 93 PRO 94 VAL 95 PRO 96 PRO 97 PRO 98 SER 99 THR 100 PRO 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 $single_chain_monellin 'serendipity berry' 3457 Eukaryota Viridiplantae Dioscoreophyllum cumminsi 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 $single_chain_monellin 'recombinant technology' . Escherichia coli . pET22b+ 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 $single_chain_monellin 400 uM '[U-13C; U-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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '10mM Sodium Phosphate pH 7.0' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 7.0 . 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 0.00 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 CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' 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 'single chain monellin' _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 174.147 0.000 . 2 1 1 MET CA C 53.321 0.000 . 3 2 2 GLY H H 7.511 0.001 . 4 2 2 GLY C C 170.978 0.000 . 5 2 2 GLY CA C 42.875 0.039 . 6 2 2 GLY N N 107.871 0.014 . 7 3 3 GLU H H 8.669 0.001 . 8 3 3 GLU C C 173.344 0.000 . 9 3 3 GLU CA C 54.386 0.050 . 10 3 3 GLU CB C 27.652 0.016 . 11 3 3 GLU N N 120.409 0.039 . 12 4 4 TRP H H 8.118 0.004 . 13 4 4 TRP C C 173.479 0.000 . 14 4 4 TRP CA C 54.390 0.071 . 15 4 4 TRP CB C 28.624 0.028 . 16 4 4 TRP N N 119.796 0.061 . 17 5 5 GLU H H 9.414 0.005 . 18 5 5 GLU C C 172.299 0.000 . 19 5 5 GLU CA C 51.812 0.038 . 20 5 5 GLU CB C 30.675 0.076 . 21 5 5 GLU N N 123.361 0.035 . 22 6 6 ILE H H 8.644 0.005 . 23 6 6 ILE C C 174.537 0.000 . 24 6 6 ILE CA C 58.648 0.055 . 25 6 6 ILE CB C 35.790 0.022 . 26 6 6 ILE N N 124.340 0.048 . 27 7 7 ILE H H 8.575 0.001 . 28 7 7 ILE C C 171.665 0.000 . 29 7 7 ILE CA C 56.645 0.031 . 30 7 7 ILE CB C 38.270 0.072 . 31 7 7 ILE N N 123.070 0.024 . 32 8 8 ASP H H 8.129 0.002 . 33 8 8 ASP C C 173.443 0.000 . 34 8 8 ASP CA C 51.153 0.031 . 35 8 8 ASP CB C 39.197 0.008 . 36 8 8 ASP N N 119.698 0.049 . 37 9 9 ILE H H 8.067 0.001 . 38 9 9 ILE C C 173.831 0.000 . 39 9 9 ILE CA C 57.166 0.021 . 40 9 9 ILE CB C 34.788 0.000 . 41 9 9 ILE N N 114.712 0.021 . 42 10 10 GLY H H 8.158 0.001 . 43 10 10 GLY CA C 42.655 0.010 . 44 10 10 GLY N N 112.260 0.011 . 45 12 12 PHE C C 175.391 0.000 . 46 12 12 PHE CA C 59.172 0.005 . 47 13 13 THR H H 7.616 0.002 . 48 13 13 THR C C 174.585 0.000 . 49 13 13 THR CA C 62.682 0.032 . 50 13 13 THR CB C 65.879 0.022 . 51 13 13 THR N N 114.490 0.023 . 52 14 14 GLN H H 8.453 0.001 . 53 14 14 GLN C C 175.615 0.000 . 54 14 14 GLN CA C 56.085 0.028 . 55 14 14 GLN CB C 24.813 0.020 . 56 14 14 GLN N N 120.492 0.011 . 57 15 15 ASN H H 7.938 0.001 . 58 15 15 ASN C C 175.829 0.000 . 59 15 15 ASN CA C 53.307 0.014 . 60 15 15 ASN CB C 35.285 0.025 . 61 15 15 ASN N N 116.684 0.022 . 62 16 16 LEU H H 7.303 0.001 . 63 16 16 LEU C C 175.782 0.000 . 64 16 16 LEU CA C 55.152 0.023 . 65 16 16 LEU CB C 39.831 0.021 . 66 16 16 LEU N N 121.922 0.027 . 67 17 17 GLY H H 7.730 0.002 . 68 17 17 GLY C C 171.199 0.000 . 69 17 17 GLY CA C 45.089 0.022 . 70 17 17 GLY N N 106.460 0.039 . 71 18 18 LYS H H 7.383 0.001 . 72 18 18 LYS C C 175.297 0.000 . 73 18 18 LYS CA C 57.094 0.052 . 74 18 18 LYS CB C 29.514 0.023 . 75 18 18 LYS N N 122.740 0.015 . 76 19 19 PHE H H 7.590 0.002 . 77 19 19 PHE C C 173.281 0.000 . 78 19 19 PHE CA C 58.087 0.032 . 79 19 19 PHE CB C 35.444 0.040 . 80 19 19 PHE N N 119.256 0.038 . 81 20 20 ALA H H 8.061 0.001 . 82 20 20 ALA C C 175.541 0.000 . 83 20 20 ALA CA C 52.544 0.016 . 84 20 20 ALA CB C 15.338 0.034 . 85 20 20 ALA N N 120.148 0.060 . 86 21 21 VAL H H 7.683 0.001 . 87 21 21 VAL C C 173.906 0.000 . 88 21 21 VAL CA C 64.288 0.041 . 89 21 21 VAL CB C 28.751 0.057 . 90 21 21 VAL N N 115.976 0.015 . 91 22 22 ASP H H 8.408 0.002 . 92 22 22 ASP C C 177.531 0.000 . 93 22 22 ASP CA C 54.895 0.032 . 94 22 22 ASP CB C 37.079 0.023 . 95 22 22 ASP N N 121.176 0.017 . 96 23 23 GLU H H 8.213 0.002 . 97 23 23 GLU C C 177.056 0.000 . 98 23 23 GLU CA C 55.784 0.020 . 99 23 23 GLU CB C 27.316 0.000 . 100 23 23 GLU N N 118.490 0.109 . 101 24 24 GLU H H 8.306 0.002 . 102 24 24 GLU C C 177.109 0.000 . 103 24 24 GLU CA C 54.856 0.025 . 104 24 24 GLU CB C 24.196 0.007 . 105 24 24 GLU N N 123.543 0.034 . 106 25 25 ASN H H 8.690 0.001 . 107 25 25 ASN C C 175.318 0.000 . 108 25 25 ASN CA C 52.139 0.060 . 109 25 25 ASN CB C 34.770 0.011 . 110 25 25 ASN N N 121.233 0.028 . 111 26 26 LYS H H 7.103 0.002 . 112 26 26 LYS C C 174.924 0.000 . 113 26 26 LYS CA C 56.260 0.040 . 114 26 26 LYS CB C 29.849 0.025 . 115 26 26 LYS N N 118.901 0.011 . 116 27 27 ILE H H 7.184 0.003 . 117 27 27 ILE C C 176.177 0.000 . 118 27 27 ILE CA C 60.649 0.068 . 119 27 27 ILE CB C 35.486 0.024 . 120 27 27 ILE N N 119.187 0.040 . 121 28 28 GLY H H 8.137 0.001 . 122 28 28 GLY C C 173.740 0.000 . 123 28 28 GLY CA C 43.785 0.045 . 124 28 28 GLY N N 104.527 0.024 . 125 29 29 GLN H H 7.062 0.002 . 126 29 29 GLN C C 173.573 0.000 . 127 29 29 GLN CA C 55.724 0.038 . 128 29 29 GLN CB C 26.083 0.011 . 129 29 29 GLN N N 119.908 0.030 . 130 30 30 TYR H H 8.623 0.002 . 131 30 30 TYR C C 172.888 0.000 . 132 30 30 TYR CA C 54.500 0.012 . 133 30 30 TYR CB C 36.208 0.057 . 134 30 30 TYR N N 117.030 0.031 . 135 31 31 GLY H H 7.219 0.001 . 136 31 31 GLY C C 170.380 0.000 . 137 31 31 GLY CA C 42.076 0.020 . 138 31 31 GLY N N 106.614 0.011 . 139 32 32 ARG H H 8.380 0.002 . 140 32 32 ARG C C 173.303 0.000 . 141 32 32 ARG CA C 53.119 0.061 . 142 32 32 ARG CB C 26.705 0.002 . 143 32 32 ARG N N 122.925 0.037 . 144 33 33 LEU H H 9.492 0.001 . 145 33 33 LEU C C 175.148 0.000 . 146 33 33 LEU CA C 50.901 0.026 . 147 33 33 LEU CB C 43.011 0.027 . 148 33 33 LEU N N 129.836 0.039 . 149 34 34 THR H H 8.361 0.002 . 150 34 34 THR C C 171.261 0.000 . 151 34 34 THR CA C 58.081 0.011 . 152 34 34 THR CB C 67.644 0.032 . 153 34 34 THR N N 117.429 0.046 . 154 35 35 PHE H H 9.381 0.007 . 155 35 35 PHE C C 170.930 0.000 . 156 35 35 PHE CA C 57.692 0.039 . 157 35 35 PHE CB C 36.657 0.040 . 158 35 35 PHE N N 127.647 0.026 . 159 36 36 ASN H H 8.320 0.003 . 160 36 36 ASN C C 170.195 0.000 . 161 36 36 ASN CA C 52.075 0.079 . 162 36 36 ASN CB C 38.442 0.091 . 163 36 36 ASN N N 125.545 0.102 . 164 37 37 LYS H H 7.052 0.002 . 165 37 37 LYS C C 170.833 0.000 . 166 37 37 LYS CA C 53.961 0.020 . 167 37 37 LYS CB C 30.537 0.000 . 168 37 37 LYS N N 110.259 0.037 . 169 38 38 VAL H H 9.240 0.001 . 170 38 38 VAL C C 173.694 0.000 . 171 38 38 VAL CA C 59.141 0.021 . 172 38 38 VAL CB C 30.537 0.004 . 173 38 38 VAL N N 121.632 0.027 . 174 39 39 ILE H H 7.762 0.003 . 175 39 39 ILE C C 171.225 0.000 . 176 39 39 ILE CA C 56.850 0.048 . 177 39 39 ILE CB C 38.568 0.004 . 178 39 39 ILE N N 117.899 0.036 . 179 40 40 ARG H H 8.186 0.004 . 180 40 40 ARG CA C 52.334 0.017 . 181 40 40 ARG CB C 27.295 0.000 . 182 40 40 ARG N N 118.805 0.026 . 183 41 41 PRO C C 173.713 0.000 . 184 41 41 PRO CA C 58.668 0.037 . 185 41 41 PRO CB C 31.799 0.000 . 186 42 42 CYS H H 8.973 0.002 . 187 42 42 CYS C C 170.451 0.000 . 188 42 42 CYS CA C 55.920 0.070 . 189 42 42 CYS CB C 26.053 0.021 . 190 42 42 CYS N N 124.964 0.021 . 191 43 43 MET H H 8.168 0.002 . 192 43 43 MET C C 172.033 0.000 . 193 43 43 MET CA C 51.077 0.047 . 194 43 43 MET CB C 33.867 0.010 . 195 43 43 MET N N 123.860 0.019 . 196 44 44 LYS H H 9.691 0.002 . 197 44 44 LYS C C 171.390 0.000 . 198 44 44 LYS CA C 52.046 0.032 . 199 44 44 LYS CB C 35.981 0.035 . 200 44 44 LYS N N 123.282 0.025 . 201 45 45 LYS H H 9.296 0.014 . 202 45 45 LYS C C 172.520 0.000 . 203 45 45 LYS CA C 51.638 0.060 . 204 45 45 LYS CB C 32.114 0.000 . 205 45 45 LYS N N 129.614 0.102 . 206 46 46 THR H H 8.501 0.003 . 207 46 46 THR C C 169.329 0.000 . 208 46 46 THR CA C 60.603 0.049 . 209 46 46 THR CB C 66.620 0.030 . 210 46 46 THR N N 123.054 0.015 . 211 47 47 ILE H H 8.326 0.003 . 212 47 47 ILE C C 172.240 0.000 . 213 47 47 ILE CA C 56.590 0.020 . 214 47 47 ILE CB C 34.887 0.000 . 215 47 47 ILE N N 127.028 0.035 . 216 48 48 TYR H H 8.659 0.001 . 217 48 48 TYR C C 173.555 0.000 . 218 48 48 TYR CA C 55.123 0.015 . 219 48 48 TYR CB C 37.748 0.019 . 220 48 48 TYR N N 126.579 0.025 . 221 49 49 GLU H H 8.732 0.001 . 222 49 49 GLU C C 173.679 0.000 . 223 49 49 GLU CA C 54.532 0.070 . 224 49 49 GLU CB C 28.276 0.083 . 225 49 49 GLU N N 121.052 0.033 . 226 50 50 ASN H H 8.379 0.005 . 227 50 50 ASN C C 172.192 0.000 . 228 50 50 ASN CA C 50.874 0.021 . 229 50 50 ASN CB C 37.002 0.000 . 230 50 50 ASN N N 116.539 0.067 . 231 51 51 GLU H H 8.335 0.002 . 232 51 51 GLU C C 173.709 0.000 . 233 51 51 GLU CA C 54.192 0.054 . 234 51 51 GLU CB C 27.202 0.107 . 235 51 51 GLU N N 119.372 0.074 . 236 52 52 GLY H H 8.288 0.003 . 237 52 52 GLY C C 171.542 0.000 . 238 52 52 GLY CA C 42.930 0.035 . 239 52 52 GLY N N 109.100 0.039 . 240 53 53 PHE H H 8.087 0.002 . 241 53 53 PHE C C 172.293 0.000 . 242 53 53 PHE CA C 54.732 0.020 . 243 53 53 PHE CB C 35.846 0.003 . 244 53 53 PHE N N 119.561 0.067 . 245 54 54 ARG H H 8.199 0.003 . 246 54 54 ARG C C 172.770 0.000 . 247 54 54 ARG CA C 54.252 0.051 . 248 54 54 ARG CB C 26.750 0.008 . 249 54 54 ARG N N 119.242 0.077 . 250 55 55 GLU H H 8.248 0.001 . 251 55 55 GLU C C 173.268 0.000 . 252 55 55 GLU CA C 53.301 0.013 . 253 55 55 GLU CB C 28.038 0.018 . 254 55 55 GLU N N 120.164 0.021 . 255 56 56 ILE H H 8.620 0.003 . 256 56 56 ILE C C 173.010 0.000 . 257 56 56 ILE CA C 60.716 0.019 . 258 56 56 ILE CB C 36.496 0.027 . 259 56 56 ILE N N 126.112 0.051 . 260 57 57 LYS H H 9.076 0.001 . 261 57 57 LYS C C 174.148 0.000 . 262 57 57 LYS CA C 53.386 0.061 . 263 57 57 LYS CB C 32.245 0.000 . 264 57 57 LYS N N 127.202 0.034 . 265 58 58 GLY H H 7.535 0.009 . 266 58 58 GLY C C 180.046 0.000 . 267 58 58 GLY CA C 42.850 0.040 . 268 58 58 GLY N N 107.911 0.016 . 269 59 59 TYR H H 8.632 0.001 . 270 59 59 TYR C C 172.483 0.000 . 271 59 59 TYR CA C 53.130 0.046 . 272 59 59 TYR CB C 41.258 0.032 . 273 59 59 TYR N N 114.951 0.015 . 274 60 60 GLU H H 8.795 0.001 . 275 60 60 GLU C C 171.527 0.000 . 276 60 60 GLU CA C 52.398 0.105 . 277 60 60 GLU CB C 31.642 0.071 . 278 60 60 GLU N N 121.586 0.031 . 279 61 61 TYR H H 9.472 0.005 . 280 61 61 TYR C C 173.453 0.000 . 281 61 61 TYR CA C 53.642 0.017 . 282 61 61 TYR CB C 39.968 0.021 . 283 61 61 TYR N N 119.149 0.042 . 284 62 62 GLN H H 9.062 0.005 . 285 62 62 GLN C C 172.591 0.000 . 286 62 62 GLN CA C 52.615 0.086 . 287 62 62 GLN CB C 27.991 0.026 . 288 62 62 GLN N N 120.637 0.055 . 289 63 63 LEU H H 9.282 0.002 . 290 63 63 LEU C C 173.930 0.000 . 291 63 63 LEU CA C 51.073 0.027 . 292 63 63 LEU CB C 43.642 0.012 . 293 63 63 LEU N N 124.089 0.028 . 294 64 64 TYR H H 9.832 0.009 . 295 64 64 TYR C C 171.542 0.000 . 296 64 64 TYR CA C 56.021 0.038 . 297 64 64 TYR CB C 37.437 0.032 . 298 64 64 TYR N N 124.965 0.059 . 299 65 65 VAL H H 9.139 0.002 . 300 65 65 VAL C C 171.715 0.000 . 301 65 65 VAL CA C 56.864 0.071 . 302 65 65 VAL CB C 33.312 0.017 . 303 65 65 VAL N N 121.383 0.023 . 304 66 66 TYR H H 9.411 0.001 . 305 66 66 TYR C C 173.072 0.000 . 306 66 66 TYR CA C 55.161 0.001 . 307 66 66 TYR CB C 37.389 0.003 . 308 66 66 TYR N N 127.314 0.019 . 309 67 67 ALA H H 9.836 0.001 . 310 67 67 ALA C C 173.501 0.000 . 311 67 67 ALA CA C 48.445 0.025 . 312 67 67 ALA CB C 20.209 0.002 . 313 67 67 ALA N N 127.943 0.012 . 314 68 68 SER H H 9.343 0.001 . 315 68 68 SER C C 171.197 0.000 . 316 68 68 SER CA C 57.578 0.078 . 317 68 68 SER CB C 59.266 0.000 . 318 68 68 SER N N 117.773 0.025 . 319 69 69 ASP H H 9.083 0.001 . 320 69 69 ASP C C 171.917 0.000 . 321 69 69 ASP CA C 53.482 0.066 . 322 69 69 ASP CB C 37.149 0.000 . 323 69 69 ASP N N 110.096 0.027 . 324 70 70 LYS H H 8.167 0.002 . 325 70 70 LYS C C 169.710 0.000 . 326 70 70 LYS CA C 52.255 0.048 . 327 70 70 LYS CB C 33.646 0.003 . 328 70 70 LYS N N 121.355 0.032 . 329 71 71 LEU H H 8.016 0.001 . 330 71 71 LEU C C 171.365 0.000 . 331 71 71 LEU CA C 50.992 0.028 . 332 71 71 LEU CB C 39.892 0.000 . 333 71 71 LEU N N 122.985 0.054 . 334 72 72 PHE H H 8.964 0.001 . 335 72 72 PHE C C 171.803 0.000 . 336 72 72 PHE CA C 53.751 0.032 . 337 72 72 PHE CB C 40.142 0.050 . 338 72 72 PHE N N 123.318 0.034 . 339 73 73 ARG H H 8.592 0.004 . 340 73 73 ARG C C 172.309 0.000 . 341 73 73 ARG CA C 50.908 0.037 . 342 73 73 ARG CB C 28.663 0.001 . 343 73 73 ARG N N 120.457 0.027 . 344 74 74 ALA H H 8.502 0.001 . 345 74 74 ALA C C 171.850 0.000 . 346 74 74 ALA CA C 47.066 0.028 . 347 74 74 ALA CB C 20.208 0.008 . 348 74 74 ALA N N 126.494 0.035 . 349 75 75 ASP H H 8.602 0.003 . 350 75 75 ASP C C 173.215 0.000 . 351 75 75 ASP CA C 49.966 0.058 . 352 75 75 ASP CB C 40.570 0.040 . 353 75 75 ASP N N 122.028 0.048 . 354 76 76 ILE H H 9.096 0.001 . 355 76 76 ILE C C 171.648 0.000 . 356 76 76 ILE CA C 56.615 0.028 . 357 76 76 ILE CB C 41.696 0.006 . 358 76 76 ILE N N 123.410 0.016 . 359 77 77 SER H H 9.366 0.002 . 360 77 77 SER C C 170.433 0.000 . 361 77 77 SER CA C 53.491 0.067 . 362 77 77 SER CB C 63.582 0.003 . 363 77 77 SER N N 120.245 0.024 . 364 78 78 GLU H H 9.018 0.001 . 365 78 78 GLU C C 172.108 0.000 . 366 78 78 GLU CA C 52.685 0.005 . 367 78 78 GLU CB C 32.306 0.025 . 368 78 78 GLU N N 123.474 0.032 . 369 79 79 GLN H H 8.324 0.001 . 370 79 79 GLN C C 173.721 0.000 . 371 79 79 GLN CA C 52.340 0.042 . 372 79 79 GLN CB C 27.777 0.098 . 373 79 79 GLN N N 123.862 0.022 . 374 80 80 VAL H H 7.777 0.002 . 375 80 80 VAL C C 174.141 0.000 . 376 80 80 VAL CA C 62.298 0.119 . 377 80 80 VAL CB C 29.214 0.000 . 378 80 80 VAL N N 120.153 0.026 . 379 81 81 VAL H H 7.913 0.001 . 380 81 81 VAL C C 173.630 0.000 . 381 81 81 VAL CA C 61.228 0.020 . 382 81 81 VAL CB C 29.284 0.012 . 383 81 81 VAL N N 118.852 0.010 . 384 82 82 ALA H H 8.219 0.001 . 385 82 82 ALA C C 175.367 0.000 . 386 82 82 ALA CA C 50.579 0.056 . 387 82 82 ALA CB C 16.199 0.001 . 388 82 82 ALA N N 123.569 0.025 . 389 83 83 GLY H H 7.874 0.003 . 390 83 83 GLY C C 172.057 0.000 . 391 83 83 GLY CA C 43.132 0.013 . 392 83 83 GLY N N 106.736 0.022 . 393 84 84 GLY H H 8.106 0.001 . 394 84 84 GLY C C 171.102 0.000 . 395 84 84 GLY CA C 43.156 0.035 . 396 84 84 GLY N N 108.689 0.011 . 397 85 85 ARG H H 8.121 0.002 . 398 85 85 ARG C C 172.998 0.000 . 399 85 85 ARG CA C 52.739 0.017 . 400 85 85 ARG CB C 30.479 0.018 . 401 85 85 ARG N N 121.966 0.016 . 402 86 86 LYS H H 8.899 0.004 . 403 86 86 LYS C C 172.333 0.000 . 404 86 86 LYS CA C 52.612 0.051 . 405 86 86 LYS CB C 34.161 0.003 . 406 86 86 LYS N N 121.421 0.029 . 407 87 87 LEU H H 9.385 0.003 . 408 87 87 LEU C C 172.769 0.000 . 409 87 87 LEU CA C 52.469 0.045 . 410 87 87 LEU CB C 40.261 0.015 . 411 87 87 LEU N N 126.335 0.014 . 412 88 88 LEU H H 9.184 0.001 . 413 88 88 LEU C C 174.971 0.000 . 414 88 88 LEU CA C 53.655 0.028 . 415 88 88 LEU CB C 40.240 0.000 . 416 88 88 LEU N N 128.968 0.014 . 417 89 89 ARG H H 7.506 0.002 . 418 89 89 ARG C C 170.829 0.000 . 419 89 89 ARG CA C 52.995 0.065 . 420 89 89 ARG CB C 31.291 0.047 . 421 89 89 ARG N N 113.989 0.024 . 422 90 90 PHE H H 8.648 0.006 . 423 90 90 PHE C C 171.260 0.000 . 424 90 90 PHE CA C 55.180 0.044 . 425 90 90 PHE CB C 40.162 0.000 . 426 90 90 PHE N N 126.515 0.052 . 427 91 91 ASN H H 8.814 0.001 . 428 91 91 ASN C C 169.900 0.000 . 429 91 91 ASN CA C 50.201 0.041 . 430 91 91 ASN CB C 40.669 0.095 . 431 91 91 ASN N N 124.265 0.028 . 432 92 92 GLY H H 8.143 0.001 . 433 92 92 GLY CA C 42.063 0.024 . 434 92 92 GLY N N 107.652 0.016 . 435 93 93 PRO C C 173.907 0.000 . 436 93 93 PRO CA C 59.192 0.028 . 437 93 93 PRO CB C 32.085 0.000 . 438 94 94 VAL H H 8.506 0.001 . 439 94 94 VAL CA C 55.152 0.011 . 440 94 94 VAL CB C 29.777 0.000 . 441 94 94 VAL N N 118.073 0.017 . stop_ save_