data_27120 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shifts of a circularized type III antifreeze protein from Macrozoarces americanus ; _BMRB_accession_number 27120 _BMRB_flat_file_name bmr27120.str _Entry_type original _Submission_date 2017-05-31 _Accession_date 2017-05-31 _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 Stevens Corey . . 2 Langelaan David . . 3 Allingham John . . 4 Davies Peter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 "13C chemical shifts" 216 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-03 update BMRB 'update entry citation' 2017-07-06 original author 'original release' stop_ _Original_release_date 2017-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide backbone circularization enhances antifreeze protein thermostability. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28691252 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stevens Corey A. . 2 Semrau Joanna . . 3 Chiriac Dragos . . 4 Litschko Morgan . . 5 Campbell Robert L. . 6 Langelaan David N. . 7 Smith Steven P. . 8 Davies Peter L. . 9 Allingham John S. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 26 _Journal_issue 10 _Journal_ISSN 1469-896X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1932 _Page_last 1941 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name circAFP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label circAFP $circAFP stop_ _System_molecular_weight 7864.2691 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_circAFP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common circAFP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; CWEGAANQASVVANQLIPIN TALTLVMMRSEVVTPVGIPA EDIPRLVSMQVNRAVPLGTT LMPDMVKGYAARGK ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 TRP 3 GLU 4 GLY 5 ALA 6 ALA 7 ASN 8 GLN 9 ALA 10 SER 11 VAL 12 VAL 13 ALA 14 ASN 15 GLN 16 LEU 17 ILE 18 PRO 19 ILE 20 ASN 21 THR 22 ALA 23 LEU 24 THR 25 LEU 26 VAL 27 MET 28 MET 29 ARG 30 SER 31 GLU 32 VAL 33 VAL 34 THR 35 PRO 36 VAL 37 GLY 38 ILE 39 PRO 40 ALA 41 GLU 42 ASP 43 ILE 44 PRO 45 ARG 46 LEU 47 VAL 48 SER 49 MET 50 GLN 51 VAL 52 ASN 53 ARG 54 ALA 55 VAL 56 PRO 57 LEU 58 GLY 59 THR 60 THR 61 LEU 62 MET 63 PRO 64 ASP 65 MET 66 VAL 67 LYS 68 GLY 69 TYR 70 ALA 71 ALA 72 ARG 73 GLY 74 LYS 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 $circAFP 'ocean pout' 8199 Eukaryota Metazoa Macrozoarces americanus 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 $circAFP 'recombinant technology' . Escherichia coli . pET24 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 $circAFP 3 mM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk Varian . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 70 . mM pH 7.6 . 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 water C 13 protons ppm 0.00 . indirect . . . 0.251449530 water H 1 protons ppm 4.878 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CA)CO' 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 circAFP _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 CYS H H 8.415 0.003 1 2 1 1 CYS C C 174.308 0.006 1 3 1 1 CYS CA C 58.528 0.001 1 4 1 1 CYS CB C 27.587 0.066 1 5 1 1 CYS N N 119.797 0.044 1 6 2 2 TRP H H 8.238 0.005 1 7 2 2 TRP HE1 H 10.226 . 1 8 2 2 TRP C C 176.126 0.024 1 9 2 2 TRP CA C 57.607 0.011 1 10 2 2 TRP CB C 29.304 0.042 1 11 2 2 TRP N N 123.572 0.035 1 12 2 2 TRP NE1 N 129.734 . 1 13 3 3 GLU H H 8.183 0.01 1 14 3 3 GLU C C 176.298 0.051 1 15 3 3 GLU CA C 56.475 0.014 1 16 3 3 GLU CB C 30.268 0.053 1 17 3 3 GLU N N 123.828 0.037 1 18 4 4 GLY H H 7.776 0.01 1 19 4 4 GLY C C 173.625 0.039 1 20 4 4 GLY CA C 45.053 0.039 1 21 4 4 GLY N N 109.687 0.061 1 22 5 5 ALA H H 8.083 0.001 1 23 5 5 ALA C C 177.767 0.018 1 24 5 5 ALA CA C 52.105 0.029 1 25 5 5 ALA CB C 19.533 0.039 1 26 5 5 ALA N N 123.708 0.019 1 27 6 6 ALA H H 8.455 0.005 1 28 6 6 ALA C C 177.846 0.037 1 29 6 6 ALA CA C 53.018 0.019 1 30 6 6 ALA CB C 18.861 0.077 1 31 6 6 ALA N N 123.093 0.027 1 32 7 7 ASN H H 8.458 0.006 1 33 7 7 ASN C C 174.207 0.018 1 34 7 7 ASN CA C 52.865 0.101 1 35 7 7 ASN CB C 37.999 0.068 1 36 7 7 ASN N N 115.837 0.015 1 37 8 8 GLN H H 7.823 0.003 1 38 8 8 GLN C C 175.523 0.026 1 39 8 8 GLN CA C 55.689 0.006 1 40 8 8 GLN CB C 29.739 0.042 1 41 8 8 GLN N N 118.520 0.032 1 42 9 9 ALA H H 8.982 0.006 1 43 9 9 ALA C C 178.048 0.005 1 44 9 9 ALA CA C 51.885 0.027 1 45 9 9 ALA CB C 19.863 0.018 1 46 9 9 ALA N N 129.073 0.049 1 47 10 10 SER H H 9.137 0.007 1 48 10 10 SER C C 171.528 0.068 1 49 10 10 SER CA C 57.698 0.003 1 50 10 10 SER CB C 66.600 0.029 1 51 10 10 SER N N 119.066 0.036 1 52 11 11 VAL H H 8.149 0.005 1 53 11 11 VAL C C 174.354 0.034 1 54 11 11 VAL CA C 63.071 0.04 1 55 11 11 VAL CB C 31.870 0.082 1 56 11 11 VAL N N 121.199 0.027 1 57 12 12 VAL H H 9.042 0.005 1 58 12 12 VAL C C 175.280 0.033 1 59 12 12 VAL CA C 59.809 0.023 1 60 12 12 VAL CB C 35.753 0.042 1 61 12 12 VAL N N 127.515 0.068 1 62 13 13 ALA H H 8.357 0.004 1 63 13 13 ALA C C 177.924 0.042 1 64 13 13 ALA CA C 52.867 0.007 1 65 13 13 ALA CB C 19.292 0.027 1 66 13 13 ALA N N 127.358 0.038 1 67 14 14 ASN H H 9.053 0.002 1 68 14 14 ASN C C 173.100 0.027 1 69 14 14 ASN CA C 52.083 0.021 1 70 14 14 ASN CB C 40.647 0.047 1 71 14 14 ASN N N 124.368 0.036 1 72 15 15 GLN H H 7.798 0.003 1 73 15 15 GLN C C 172.667 0.022 1 74 15 15 GLN CA C 53.151 0.025 1 75 15 15 GLN CB C 32.743 0.019 1 76 15 15 GLN N N 111.771 0.019 1 77 16 16 LEU H H 8.392 0.001 1 78 16 16 LEU C C 177.144 0.002 1 79 16 16 LEU CA C 56.026 0.04 1 80 16 16 LEU CB C 40.856 0.06 1 81 16 16 LEU N N 120.120 0.035 1 82 17 17 ILE H H 9.270 0.004 1 83 17 17 ILE C C 173.053 . 1 84 17 17 ILE CA C 59.066 . 1 85 17 17 ILE CB C 39.604 . 1 86 17 17 ILE N N 133.259 0.02 1 87 18 18 PRO C C 176.699 . 1 88 18 18 PRO CA C 61.836 . 1 89 18 18 PRO CB C 32.486 . 1 90 19 19 ILE H H 8.410 0.003 1 91 19 19 ILE C C 173.361 0.016 1 92 19 19 ILE CA C 63.634 0.009 1 93 19 19 ILE CB C 38.706 0.085 1 94 19 19 ILE N N 121.579 0.02 1 95 20 20 ASN H H 7.313 0.002 1 96 20 20 ASN C C 173.914 0.086 1 97 20 20 ASN CA C 55.388 0.076 1 98 20 20 ASN CB C 36.977 0.032 1 99 20 20 ASN N N 116.865 0.049 1 100 21 21 THR H H 7.413 0.003 1 101 21 21 THR C C 172.982 0.036 1 102 21 21 THR CA C 64.334 0.004 1 103 21 21 THR CB C 69.342 0.078 1 104 21 21 THR N N 116.933 0.029 1 105 22 22 ALA H H 8.475 0.003 1 106 22 22 ALA C C 176.523 0.031 1 107 22 22 ALA CA C 50.632 0.019 1 108 22 22 ALA CB C 18.610 0.07 1 109 22 22 ALA N N 127.869 0.019 1 110 23 23 LEU H H 9.110 0.002 1 111 23 23 LEU C C 178.884 0.013 1 112 23 23 LEU CA C 55.909 0.029 1 113 23 23 LEU CB C 42.604 0.094 1 114 23 23 LEU N N 124.989 0.029 1 115 24 24 THR H H 7.970 0.003 1 116 24 24 THR C C 175.311 0.007 1 117 24 24 THR CA C 58.936 0.003 1 118 24 24 THR CB C 71.015 0.01 1 119 24 24 THR N N 113.287 0.015 1 120 25 25 LEU H H 8.864 0.003 1 121 25 25 LEU C C 179.711 0.023 1 122 25 25 LEU CA C 58.704 0.081 1 123 25 25 LEU CB C 42.026 0.062 1 124 25 25 LEU N N 120.273 0.026 1 125 26 26 VAL H H 7.505 0.002 1 126 26 26 VAL C C 176.826 0.021 1 127 26 26 VAL CA C 63.426 0.018 1 128 26 26 VAL CB C 31.332 0.069 1 129 26 26 VAL N N 110.738 0.024 1 130 27 27 MET H H 7.577 0.003 1 131 27 27 MET C C 175.438 0.01 1 132 27 27 MET CA C 57.936 0.014 1 133 27 27 MET CB C 32.989 0.023 1 134 27 27 MET N N 117.115 0.017 1 135 28 28 MET H H 7.657 0.003 1 136 28 28 MET C C 173.647 0.009 1 137 28 28 MET CA C 55.282 0.012 1 138 28 28 MET CB C 38.295 0.077 1 139 28 28 MET N N 117.516 0.014 1 140 29 29 ARG H H 9.071 0.005 1 141 29 29 ARG C C 173.069 0.042 1 142 29 29 ARG CA C 53.847 0.091 1 143 29 29 ARG CB C 33.084 0.027 1 144 29 29 ARG N N 119.833 0.022 1 145 30 30 SER H H 8.317 0.004 1 146 30 30 SER C C 174.741 0.037 1 147 30 30 SER CA C 55.853 0.04 1 148 30 30 SER CB C 64.328 0.016 1 149 30 30 SER N N 114.520 0.081 1 150 31 31 GLU H H 8.995 0.005 1 151 31 31 GLU C C 174.711 0.026 1 152 31 31 GLU CA C 55.599 0.023 1 153 31 31 GLU CB C 34.846 0.019 1 154 31 31 GLU N N 124.671 0.025 1 155 32 32 VAL H H 9.081 0.005 1 156 32 32 VAL C C 174.679 . 1 157 32 32 VAL CA C 64.197 0.01 1 158 32 32 VAL CB C 29.904 0.01 1 159 32 32 VAL N N 126.314 0.041 1 160 33 33 VAL H H 8.227 0.002 1 161 33 33 VAL C C 175.396 . 1 162 33 33 VAL CA C 59.266 0.023 1 163 33 33 VAL CB C 36.072 0.014 1 164 33 33 VAL N N 122.999 0.021 1 165 34 34 THR H H 8.354 0.005 1 166 34 34 THR C C 172.436 . 1 167 34 34 THR CA C 58.923 . 1 168 34 34 THR CB C 71.216 . 1 169 34 34 THR N N 116.789 0.035 1 170 35 35 PRO C C 176.024 . 1 171 35 35 PRO CA C 62.402 . 1 172 35 35 PRO CB C 34.614 . 1 173 36 36 VAL H H 8.276 0.003 1 174 36 36 VAL C C 176.128 0.025 1 175 36 36 VAL CA C 62.354 0.032 1 176 36 36 VAL CB C 32.006 0.002 1 177 36 36 VAL N N 116.980 0.059 1 178 37 37 GLY H H 8.314 0.006 1 179 37 37 GLY C C 174.443 0.014 1 180 37 37 GLY CA C 45.047 0.07 1 181 37 37 GLY N N 111.071 0.032 1 182 38 38 ILE H H 8.726 0.005 1 183 38 38 ILE CA C 61.117 . 1 184 38 38 ILE CB C 39.561 . 1 185 38 38 ILE N N 128.190 0.048 1 186 39 39 PRO C C 178.157 . 1 187 39 39 PRO CA C 62.904 . 1 188 39 39 PRO CB C 32.515 . 1 189 40 40 ALA H H 8.316 0.001 1 190 40 40 ALA C C 179.832 0.016 1 191 40 40 ALA CA C 54.557 0.034 1 192 40 40 ALA CB C 18.661 0.076 1 193 40 40 ALA N N 124.744 0.044 1 194 41 41 GLU H H 9.155 0.014 1 195 41 41 GLU C C 176.574 . 1 196 41 41 GLU CA C 58.836 0.013 1 197 41 41 GLU CB C 28.668 0.052 1 198 41 41 GLU N N 118.152 0.044 1 199 42 42 ASP H H 8.194 0.003 1 200 42 42 ASP C C 176.574 0.015 1 201 42 42 ASP CA C 54.484 0.008 1 202 42 42 ASP CB C 40.547 0.023 1 203 42 42 ASP N N 117.810 0.04 1 204 43 43 ILE H H 7.617 0.006 1 205 43 43 ILE C C 174.224 . 1 206 43 43 ILE CA C 68.999 . 1 207 43 43 ILE CB C 36.431 . 1 208 43 43 ILE N N 121.280 0.019 1 209 44 44 PRO C C 179.304 . 1 210 44 44 PRO CA C 65.777 . 1 211 44 44 PRO CB C 30.826 . 1 212 45 45 ARG H H 7.315 0.004 1 213 45 45 ARG C C 176.095 0.016 1 214 45 45 ARG CA C 57.102 0.026 1 215 45 45 ARG CB C 30.339 0.131 1 216 45 45 ARG N N 115.482 0.018 1 217 46 46 LEU H H 7.754 0.004 1 218 46 46 LEU C C 177.737 0.014 1 219 46 46 LEU CA C 55.570 0.025 1 220 46 46 LEU CB C 42.587 0.045 1 221 46 46 LEU N N 118.944 0.038 1 222 47 47 VAL H H 6.710 0.003 1 223 47 47 VAL C C 177.849 0.034 1 224 47 47 VAL CA C 65.219 0.027 1 225 47 47 VAL CB C 31.384 0.024 1 226 47 47 VAL N N 116.543 0.018 1 227 48 48 SER H H 9.382 0.005 1 228 48 48 SER C C 173.897 . 1 229 48 48 SER CA C 62.384 . 1 230 48 48 SER CB C 62.780 . 1 231 48 48 SER N N 121.856 0.023 1 232 49 49 MET H H 8.749 0.004 1 233 49 49 MET C C 175.033 0.022 1 234 49 49 MET CA C 56.971 0.003 1 235 49 49 MET CB C 32.877 0.034 1 236 49 49 MET N N 123.663 0.013 1 237 50 50 GLN H H 8.909 0.003 1 238 50 50 GLN C C 177.007 0.005 1 239 50 50 GLN CA C 54.295 0.024 1 240 50 50 GLN CB C 32.160 0.114 1 241 50 50 GLN N N 118.346 0.022 1 242 51 51 VAL H H 7.492 0.003 1 243 51 51 VAL C C 178.042 0.015 1 244 51 51 VAL CA C 59.763 0.061 1 245 51 51 VAL CB C 33.319 0.051 1 246 51 51 VAL N N 111.081 0.035 1 247 52 52 ASN H H 8.542 0.006 1 248 52 52 ASN C C 174.565 0.052 1 249 52 52 ASN CA C 51.771 0.032 1 250 52 52 ASN CB C 39.293 0.025 1 251 52 52 ASN N N 118.257 0.054 1 252 53 53 ARG H H 7.802 0.003 1 253 53 53 ARG C C 172.248 0.015 1 254 53 53 ARG CA C 53.449 0.001 1 255 53 53 ARG CB C 31.835 0.063 1 256 53 53 ARG N N 114.528 0.026 1 257 54 54 ALA H H 8.501 0.003 1 258 54 54 ALA C C 178.617 0.012 1 259 54 54 ALA CA C 51.869 0.033 1 260 54 54 ALA CB C 18.167 0.032 1 261 54 54 ALA N N 120.339 0.008 1 262 55 55 VAL H H 9.264 0.005 1 263 55 55 VAL C C 173.111 . 1 264 55 55 VAL CA C 59.522 . 1 265 55 55 VAL CB C 33.789 . 1 266 55 55 VAL N N 124.939 0.025 1 267 56 56 PRO C C 176.299 . 1 268 56 56 PRO CA C 62.260 . 1 269 56 56 PRO CB C 32.400 . 1 270 57 57 LEU H H 8.207 0.001 1 271 57 57 LEU C C 177.904 0.01 1 272 57 57 LEU CA C 57.659 0.012 1 273 57 57 LEU CB C 42.557 0.046 1 274 57 57 LEU N N 124.172 0.035 1 275 58 58 GLY H H 8.906 0.011 1 276 58 58 GLY C C 173.932 . 1 277 58 58 GLY CA C 45.318 0.005 1 278 58 58 GLY N N 114.774 0.03 1 279 59 59 THR H H 7.750 0.001 1 280 59 59 THR C C 173.458 0.031 1 281 59 59 THR CA C 63.006 0.026 1 282 59 59 THR CB C 69.575 0.005 1 283 59 59 THR N N 118.198 0.022 1 284 60 60 THR H H 8.783 0.005 1 285 60 60 THR C C 173.393 0.006 1 286 60 60 THR CA C 63.088 0.002 1 287 60 60 THR CB C 68.795 0.097 1 288 60 60 THR N N 124.188 0.018 1 289 61 61 LEU H H 9.056 0.005 1 290 61 61 LEU C C 174.569 . 1 291 61 61 LEU CA C 55.305 0.024 1 292 61 61 LEU CB C 42.150 0.014 1 293 61 61 LEU N N 130.877 0.028 1 294 62 62 MET H H 7.875 0.005 1 295 62 62 MET C C 175.637 . 1 296 62 62 MET CA C 51.202 . 1 297 62 62 MET CB C 31.676 . 1 298 62 62 MET N N 125.484 0.032 1 299 63 63 PRO C C 176.621 . 1 300 63 63 PRO CA C 66.060 . 1 301 63 63 PRO CB C 32.581 . 1 302 64 64 ASP H H 8.026 0.004 1 303 64 64 ASP C C 177.108 0.069 1 304 64 64 ASP CA C 54.489 0.029 1 305 64 64 ASP CB C 39.644 0.054 1 306 64 64 ASP N N 110.448 0.047 1 307 65 65 MET H H 8.111 0.002 1 308 65 65 MET C C 174.651 0.022 1 309 65 65 MET CA C 56.912 0.049 1 310 65 65 MET CB C 33.511 0.134 1 311 65 65 MET N N 117.072 0.022 1 312 66 66 VAL H H 7.075 0.004 1 313 66 66 VAL C C 176.060 0.016 1 314 66 66 VAL CA C 61.177 0.001 1 315 66 66 VAL CB C 33.084 0.088 1 316 66 66 VAL N N 117.516 0.017 1 317 67 67 LYS H H 9.037 0.005 1 318 67 67 LYS C C 177.697 0.002 1 319 67 67 LYS CA C 58.086 0.029 1 320 67 67 LYS CB C 32.131 0.006 1 321 67 67 LYS N N 128.936 0.031 1 322 68 68 GLY H H 9.007 0.003 1 323 68 68 GLY C C 174.582 . 1 324 68 68 GLY CA C 45.490 0.001 1 325 68 68 GLY N N 113.297 0.02 1 326 69 69 TYR H H 7.514 0.002 1 327 69 69 TYR C C 174.209 . 1 328 69 69 TYR CA C 59.626 0.016 1 329 69 69 TYR CB C 39.014 0.051 1 330 69 69 TYR N N 121.267 0.018 1 331 70 70 ALA H H 7.489 0.003 1 332 70 70 ALA C C 175.290 0.028 1 333 70 70 ALA CA C 50.770 0.053 1 334 70 70 ALA CB C 20.073 . 1 335 70 70 ALA N N 131.096 0.059 1 336 71 71 ALA H H 8.341 0.001 1 337 71 71 ALA C C 177.923 0.047 1 338 71 71 ALA CA C 51.990 0.058 1 339 71 71 ALA CB C 19.413 0.101 1 340 71 71 ALA N N 125.093 0.034 1 341 72 72 ARG H H 8.711 0.012 1 342 72 72 ARG C C 176.854 0.008 1 343 72 72 ARG CA C 55.998 0.012 1 344 72 72 ARG CB C 31.000 0.064 1 345 72 72 ARG N N 121.240 0.038 1 346 73 73 GLY H H 8.307 0.004 1 347 73 73 GLY C C 173.909 0.0 1 348 73 73 GLY CA C 45.123 0.019 1 349 73 73 GLY N N 108.866 0.021 1 350 74 74 LYS H H 8.313 0.002 1 351 74 74 LYS C C 176.721 0.025 1 352 74 74 LYS CA C 56.443 0.007 1 353 74 74 LYS CB C 32.775 0.049 1 354 74 74 LYS N N 120.609 0.021 1 stop_ save_