data_27476 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cardiac troponin I_135-209 chemical shift ; _BMRB_accession_number 27476 _BMRB_flat_file_name bmr27476.str _Entry_type original _Submission_date 2018-05-10 _Accession_date 2018-05-10 _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 Mahmud Zabed . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 323 "13C chemical shifts" 307 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-07 original BMRB . stop_ _Original_release_date 2018-05-10 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and proteolytic susceptibility of the inhibitory C-terminal tail of cardiac troponin I. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30659884 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mahmud Zabed . . 2 Zahran Somaya . . 3 Liu Philip B. . 4 Reiz Bela . . 5 Chan Brandon Y.H . 6 Roczkowsky Andrej . . 7 McCartney Christian-Scott E. . 8 Davies Peter . . 9 Li Liang . . 10 Schulz Richard . . 11 Hwang Peter M. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta Gen. Subj.' _Journal_name_full 'Biochimica et biophysica acta. General subjects' _Journal_volume 1863 _Journal_issue 4 _Journal_ISSN 1872-8006 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 661 _Page_last 671 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Cardiac troponin I' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cTnI135-209 $Cardiac_Troponin_I_135-209 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'The actin_Dnase1 is denatured.' save_ ######################## # Monomeric polymers # ######################## save_Cardiac_Troponin_I_135-209 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cardiac_Troponin_I_[135-209] _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MRGKFKRPTLRRVRISADAM MQALLGARAKESLDLRAHLK QVKKEDTEKENREVGDWRKN IDALSGMEGRKKKFES ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 LYS 5 PHE 6 LYS 7 ARG 8 PRO 9 THR 10 LEU 11 ARG 12 ARG 13 VAL 14 ARG 15 ILE 16 SER 17 ALA 18 ASP 19 ALA 20 MET 21 MET 22 GLN 23 ALA 24 LEU 25 LEU 26 GLY 27 ALA 28 ARG 29 ALA 30 LYS 31 GLU 32 SER 33 LEU 34 ASP 35 LEU 36 ARG 37 ALA 38 HIS 39 LEU 40 LYS 41 GLN 42 VAL 43 LYS 44 LYS 45 GLU 46 ASP 47 THR 48 GLU 49 LYS 50 GLU 51 ASN 52 ARG 53 GLU 54 VAL 55 GLY 56 ASP 57 TRP 58 ARG 59 LYS 60 ASN 61 ILE 62 ASP 63 ALA 64 LEU 65 SER 66 GLY 67 MET 68 GLU 69 GLY 70 ARG 71 LYS 72 LYS 73 LYS 74 PHE 75 GLU 76 SER 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 $Cardiac_Troponin_I_135-209 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Cardiac_Troponin_I_135-209 'recombinant technology' . Escherichia coli . pELECTRA-PagP-His6 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 $Cardiac_Troponin_I_135-209 250 uM '[U-99% 15N]' imidazole 10 mM 'natural abundance' D2O 10 % 'natural abundance' DSS 0.5 mM [U-2H] 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . Varian . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 100 . mM pH 6.8 . pH pressure 1 . atm temperature 273 . 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' '2D 1H-13C HSQC' 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 cTnI135-209 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ARG H H 8.380 . . 2 2 2 ARG HA H 4.405 . . 3 2 2 ARG HB2 H 1.842 . . 4 2 2 ARG HG2 H 1.842 . . 5 2 2 ARG HD2 H 3.221 . . 6 2 2 ARG C C 176.388 . . 7 2 2 ARG CA C 56.558 . . 8 2 2 ARG CB C 30.922 . . 9 2 2 ARG CG C 27.071 . . 10 2 2 ARG CD C 43.301 . . 11 2 2 ARG N N 121.434 . . 12 3 3 GLY H H 8.544 . . 13 3 3 GLY HA2 H 3.942 . . 14 3 3 GLY C C 173.718 . . 15 3 3 GLY CA C 45.223 . . 16 3 3 GLY N N 110.765 . . 17 4 4 LYS H H 8.149 . . 18 4 4 LYS HA H 4.246 . . 19 4 4 LYS HB2 H 1.823 . . 20 4 4 LYS HG2 H 1.372 . . 21 4 4 LYS HD2 H 1.668 . . 22 4 4 LYS C C 176.232 . . 23 4 4 LYS CA C 56.260 . . 24 4 4 LYS CB C 33.197 . . 25 4 4 LYS CG C 24.769 . . 26 4 4 LYS CD C 29.093 . . 27 4 4 LYS CE C 42.357 . . 28 4 4 LYS N N 120.736 . . 29 5 5 PHE H H 8.244 . . 30 5 5 PHE HA H 3.120 . . 31 5 5 PHE HB2 H 3.017 . . 32 5 5 PHE C C 175.293 . . 33 5 5 PHE CA C 57.468 . . 34 5 5 PHE CB C 39.798 . . 35 5 5 PHE N N 122.582 . . 36 6 6 LYS H H 8.220 . . 37 6 6 LYS HA H 4.290 . . 38 6 6 LYS HB2 H 1.747 . . 39 6 6 LYS HG2 H 1.366 . . 40 6 6 LYS HD2 H 1.671 . . 41 6 6 LYS HE2 H 2.989 . . 42 6 6 LYS C C 175.690 . . 43 6 6 LYS CA C 55.916 . . 44 6 6 LYS CB C 33.294 . . 45 6 6 LYS CE C 41.929 . . 46 6 6 LYS N N 124.137 . . 47 7 7 ARG H H 8.339 . . 48 7 7 ARG C C 174.313 . . 49 7 7 ARG CA C 55.042 . . 50 7 7 ARG CB C 30.246 . . 51 7 7 ARG N N 124.137 . . 52 8 8 PRO HA H 4.489 . . 53 8 8 PRO HB2 H 2.317 . . 54 8 8 PRO HB3 H 1.915 . . 55 8 8 PRO HG2 H 2.052 . . 56 8 8 PRO HD2 H 3.845 . . 57 8 8 PRO HD3 H 3.684 . . 58 8 8 PRO C C 176.883 . . 59 8 8 PRO CA C 63.173 . . 60 8 8 PRO CB C 32.205 . . 61 8 8 PRO CG C 27.397 . . 62 8 8 PRO CD C 51.068 . . 63 9 9 THR H H 8.272 . . 64 9 9 THR HA H 4.279 . . 65 9 9 THR HB H 4.159 . . 66 9 9 THR HG2 H 1.216 . . 67 9 9 THR C C 174.400 . . 68 9 9 THR CA C 62.010 . . 69 9 9 THR CB C 69.825 . . 70 9 9 THR CG2 C 21.747 . . 71 9 9 THR N N 115.503 . . 72 10 10 LEU H H 8.270 . . 73 10 10 LEU HA H 4.374 . . 74 10 10 LEU HB2 H 1.610 . . 75 10 10 LEU HG H 1.610 . . 76 10 10 LEU HD1 H 0.923 . . 77 10 10 LEU C C 176.928 . . 78 10 10 LEU CA C 55.156 . . 79 10 10 LEU CB C 42.528 . . 80 10 10 LEU CG C 27.089 . . 81 10 10 LEU CD1 C 24.832 . . 82 10 10 LEU CD2 C 23.694 . . 83 10 10 LEU N N 125.369 . . 84 11 11 ARG H H 8.351 . . 85 11 11 ARG HA H 4.322 . . 86 11 11 ARG HB2 H 1.811 . . 87 11 11 ARG HB3 H 1.758 . . 88 11 11 ARG HG2 H 1.598 . . 89 11 11 ARG HD2 H 3.197 . . 90 11 11 ARG C C 175.965 . . 91 11 11 ARG CA C 56.149 . . 92 11 11 ARG CB C 30.918 . . 93 11 11 ARG CG C 27.222 . . 94 11 11 ARG CD C 43.213 . . 95 11 11 ARG N N 122.758 . . 96 12 12 ARG H H 8.397 . . 97 12 12 ARG HA H 4.345 . . 98 12 12 ARG HB2 H 1.778 . . 99 12 12 ARG HG2 H 1.628 . . 100 12 12 ARG HD2 H 3.198 . . 101 12 12 ARG C C 176.051 . . 102 12 12 ARG CA C 56.327 . . 103 12 12 ARG CB C 29.588 . . 104 12 12 ARG CG C 27.202 . . 105 12 12 ARG CD C 43.272 . . 106 12 12 ARG N N 123.086 . . 107 13 13 VAL H H 8.185 . . 108 13 13 VAL HA H 4.097 . . 109 13 13 VAL HB H 2.055 . . 110 13 13 VAL HG1 H 0.924 . . 111 13 13 VAL C C 175.834 . . 112 13 13 VAL CA C 62.256 . . 113 13 13 VAL CB C 32.964 . . 114 13 13 VAL CG1 C 21.184 . . 115 13 13 VAL N N 121.888 . . 116 14 14 ARG H H 8.427 . . 117 14 14 ARG HA H 4.379 . . 118 14 14 ARG HB2 H 1.816 . . 119 14 14 ARG HG2 H 1.581 . . 120 14 14 ARG HD2 H 3.040 . . 121 14 14 ARG C C 175.948 . . 122 14 14 ARG CA C 56.309 . . 123 14 14 ARG CB C 30.950 . . 124 14 14 ARG CG C 29.093 . . 125 14 14 ARG CD C 42.357 . . 126 14 14 ARG N N 125.373 . . 127 15 15 ILE H H 8.234 . . 128 15 15 ILE HA H 4.230 . . 129 15 15 ILE HB H 1.877 . . 130 15 15 ILE HD1 H 0.848 . . 131 15 15 ILE C C 176.052 . . 132 15 15 ILE CA C 60.986 . . 133 15 15 ILE CB C 39.051 . . 134 15 15 ILE CD1 C 12.851 . . 135 15 15 ILE N N 122.718 . . 136 16 16 SER H H 8.369 . . 137 16 16 SER HA H 4.442 . . 138 16 16 SER HB2 H 3.994 . . 139 16 16 SER HB3 H 3.901 . . 140 16 16 SER C C 174.550 . . 141 16 16 SER CA C 58.223 . . 142 16 16 SER CB C 64.107 . . 143 16 16 SER N N 120.153 . . 144 17 17 ALA H H 8.517 . . 145 17 17 ALA HA H 4.279 . . 146 17 17 ALA HB H 1.434 . . 147 17 17 ALA C C 178.366 . . 148 17 17 ALA CA C 53.700 . . 149 17 17 ALA CB C 18.891 . . 150 17 17 ALA N N 126.015 . . 151 18 18 ASP H H 8.238 . . 152 18 18 ASP HA H 4.506 . . 153 18 18 ASP HB2 H 2.677 . . 154 18 18 ASP C C 177.032 . . 155 18 18 ASP CA C 55.313 . . 156 18 18 ASP CB C 41.079 . . 157 18 18 ASP N N 118.557 . . 158 19 19 ALA H H 8.101 . . 159 19 19 ALA HA H 4.198 . . 160 19 19 ALA HB H 1.458 . . 161 19 19 ALA C C 179.454 . . 162 19 19 ALA CA C 57.059 . . 163 19 19 ALA CB C 18.798 . . 164 19 19 ALA N N 123.897 . . 165 20 20 MET H H 8.198 . . 166 20 20 MET HA H 4.340 . . 167 20 20 MET HG2 H 2.569 . . 168 20 20 MET HG3 H 2.657 . . 169 20 20 MET C C 177.542 . . 170 20 20 MET CA C 57.135 . . 171 20 20 MET CB C 32.296 . . 172 20 20 MET N N 118.318 . . 173 21 21 MET H H 8.091 . . 174 21 21 MET HA H 4.371 . . 175 21 21 MET HB2 H 2.155 . . 176 21 21 MET HG2 H 2.651 . . 177 21 21 MET C C 177.598 . . 178 21 21 MET CA C 56.934 . . 179 21 21 MET CB C 32.187 . . 180 21 21 MET CG C 32.149 . . 181 21 21 MET N N 119.720 . . 182 22 22 GLN H H 8.207 . . 183 22 22 GLN HA H 4.133 . . 184 22 22 GLN HB2 H 2.092 . . 185 22 22 GLN HG2 H 2.421 . . 186 22 22 GLN HE21 H 7.482 . . 187 22 22 GLN C C 177.354 . . 188 22 22 GLN CA C 57.582 . . 189 22 22 GLN CB C 28.811 . . 190 22 22 GLN N N 119.402 . . 191 23 23 ALA H H 8.005 . . 192 23 23 ALA HA H 4.250 . . 193 23 23 ALA HB H 1.462 . . 194 23 23 ALA C C 178.855 . . 195 23 23 ALA CA C 53.702 . . 196 23 23 ALA CB C 18.656 . . 197 23 23 ALA N N 122.912 . . 198 24 24 LEU H H 7.930 . . 199 24 24 LEU HA H 4.271 . . 200 24 24 LEU HB2 H 1.768 . . 201 24 24 LEU HG H 1.650 . . 202 24 24 LEU HD1 H 0.929 . . 203 24 24 LEU C C 178.246 . . 204 24 24 LEU CA C 56.238 . . 205 24 24 LEU CB C 42.218 . . 206 24 24 LEU CG C 27.010 . . 207 24 24 LEU CD1 C 25.515 . . 208 24 24 LEU CD2 C 23.481 . . 209 24 24 LEU N N 119.924 . . 210 25 25 LEU H H 8.036 . . 211 25 25 LEU HA H 4.262 . . 212 25 25 LEU HB2 H 1.750 . . 213 25 25 LEU HG H 1.585 . . 214 25 25 LEU HD1 H 0.898 . . 215 25 25 LEU C C 178.684 . . 216 25 25 LEU CA C 56.075 . . 217 25 25 LEU CB C 42.268 . . 218 25 25 LEU CG C 26.966 . . 219 25 25 LEU CD1 C 25.125 . . 220 25 25 LEU CD2 C 23.131 . . 221 25 25 LEU N N 120.601 . . 222 26 26 GLY H H 8.183 . . 223 26 26 GLY HA2 H 3.949 . . 224 26 26 GLY C C 174.544 . . 225 26 26 GLY CA C 45.732 . . 226 26 26 GLY N N 108.311 . . 227 27 27 ALA H H 8.039 . . 228 27 27 ALA HA H 4.294 . . 229 27 27 ALA HB H 1.441 . . 230 27 27 ALA C C 178.380 . . 231 27 27 ALA CA C 53.257 . . 232 27 27 ALA CB C 19.080 . . 233 27 27 ALA N N 123.838 . . 234 28 28 ARG H H 8.161 . . 235 28 28 ARG HA H 4.293 . . 236 28 28 ARG HB2 H 1.907 . . 237 28 28 ARG HB3 H 1.809 . . 238 28 28 ARG HG2 H 1.698 . . 239 28 28 ARG HD2 H 3.214 . . 240 28 28 ARG C C 176.710 . . 241 28 28 ARG CA C 56.550 . . 242 28 28 ARG CB C 30.607 . . 243 28 28 ARG CG C 27.126 . . 244 28 28 ARG CD C 43.602 . . 245 28 28 ARG N N 119.049 . . 246 29 29 ALA H H 8.115 . . 247 29 29 ALA HA H 4.256 . . 248 29 29 ALA HB H 1.437 . . 249 29 29 ALA C C 178.252 . . 250 29 29 ALA CA C 53.118 . . 251 29 29 ALA CB C 19.079 . . 252 29 29 ALA N N 124.209 . . 253 30 30 LYS H H 8.180 . . 254 30 30 LYS HA H 4.209 . . 255 30 30 LYS HB2 H 1.668 . . 256 30 30 LYS HG2 H 1.250 . . 257 30 30 LYS HD2 H 1.668 . . 258 30 30 LYS HE2 H 2.959 . . 259 30 30 LYS C C 177.037 . . 260 30 30 LYS CA C 57.015 . . 261 30 30 LYS CB C 32.947 . . 262 30 30 LYS CD C 30.210 . . 263 30 30 LYS CE C 42.379 . . 264 30 30 LYS N N 119.927 . . 265 31 31 GLU H H 8.316 . . 266 31 31 GLU HA H 4.281 . . 267 31 31 GLU HB2 H 2.084 . . 268 31 31 GLU HB3 H 2.007 . . 269 31 31 GLU HG2 H 2.302 . . 270 31 31 GLU C C 176.868 . . 271 31 31 GLU CA C 57.200 . . 272 31 31 GLU CB C 30.199 . . 273 31 31 GLU CG C 36.323 . . 274 31 31 GLU N N 120.819 . . 275 32 32 SER H H 8.191 . . 276 32 32 SER HA H 4.424 . . 277 32 32 SER HB2 H 3.909 . . 278 32 32 SER C C 174.869 . . 279 32 32 SER CA C 63.734 . . 280 32 32 SER N N 116.028 . . 281 33 33 LEU H H 8.170 . . 282 33 33 LEU HA H 4.278 . . 283 33 33 LEU HB2 H 1.604 . . 284 33 33 LEU HG H 1.581 . . 285 33 33 LEU HD1 H 0.907 . . 286 33 33 LEU C C 177.380 . . 287 33 33 LEU CA C 55.948 . . 288 33 33 LEU CB C 42.338 . . 289 33 33 LEU CG C 27.077 . . 290 33 33 LEU CD1 C 24.832 . . 291 33 33 LEU CD2 C 23.584 . . 292 33 33 LEU N N 124.027 . . 293 34 34 ASP H H 8.284 . . 294 34 34 ASP HA H 4.585 . . 295 34 34 ASP HB2 H 2.768 . . 296 34 34 ASP HB3 H 2.635 . . 297 34 34 ASP C C 176.929 . . 298 34 34 ASP CA C 54.571 . . 299 34 34 ASP CB C 40.986 . . 300 34 34 ASP N N 120.868 . . 301 35 35 LEU H H 8.170 . . 302 35 35 LEU HA H 4.247 . . 303 35 35 LEU HB2 H 1.681 . . 304 35 35 LEU HD1 H 0.949 . . 305 35 35 LEU HD2 H 0.880 . . 306 35 35 LEU C C 178.210 . . 307 35 35 LEU CA C 56.257 . . 308 35 35 LEU CB C 41.914 . . 309 35 35 LEU CG C 27.059 . . 310 35 35 LEU CD1 C 24.939 . . 311 35 35 LEU CD2 C 23.462 . . 312 35 35 LEU N N 123.232 . . 313 36 36 ARG H H 8.141 . . 314 36 36 ARG HA H 4.191 . . 315 36 36 ARG HB2 H 1.861 . . 316 36 36 ARG HG2 H 1.671 . . 317 36 36 ARG HD2 H 3.214 . . 318 36 36 ARG C C 176.969 . . 319 36 36 ARG CA C 57.179 . . 320 36 36 ARG CB C 30.280 . . 321 36 36 ARG CG C 27.261 . . 322 36 36 ARG CD C 43.570 . . 323 36 36 ARG N N 119.209 . . 324 37 37 ALA H H 7.952 . . 325 37 37 ALA HA H 4.192 . . 326 37 37 ALA HB H 1.370 . . 327 37 37 ALA C C 178.125 . . 328 37 37 ALA CA C 53.356 . . 329 37 37 ALA CB C 18.955 . . 330 37 37 ALA N N 122.546 . . 331 38 38 HIS H H 8.213 . . 332 38 38 HIS HA H 4.620 . . 333 38 38 HIS HB2 H 3.262 . . 334 38 38 HIS HB3 H 3.169 . . 335 38 38 HIS C C 175.091 . . 336 38 38 HIS CA C 56.101 . . 337 38 38 HIS CB C 29.368 . . 338 38 38 HIS N N 116.808 . . 339 39 39 LEU H H 8.000 . . 340 39 39 LEU HA H 4.283 . . 341 39 39 LEU HB2 H 1.675 . . 342 39 39 LEU HG H 1.540 . . 343 39 39 LEU HD2 H 0.854 . . 344 39 39 LEU C C 177.361 . . 345 39 39 LEU CA C 55.569 . . 346 39 39 LEU CB C 42.295 . . 347 39 39 LEU CG C 25.039 . . 348 39 39 LEU CD1 C 23.274 . . 349 39 39 LEU N N 121.974 . . 350 40 40 LYS H H 8.144 . . 351 40 40 LYS HA H 4.273 . . 352 40 40 LYS HB2 H 1.829 . . 353 40 40 LYS HG2 H 1.467 . . 354 40 40 LYS HD2 H 1.694 . . 355 40 40 LYS HE2 H 2.996 . . 356 40 40 LYS C C 176.430 . . 357 40 40 LYS CA C 56.601 . . 358 40 40 LYS CB C 32.892 . . 359 40 40 LYS CG C 24.797 . . 360 40 40 LYS CD C 29.102 . . 361 40 40 LYS CE C 42.199 . . 362 40 40 LYS N N 121.327 . . 363 41 41 GLN H H 8.254 . . 364 41 41 GLN HA H 4.335 . . 365 41 41 GLN HB2 H 2.086 . . 366 41 41 GLN HB3 H 1.994 . . 367 41 41 GLN HG2 H 2.353 . . 368 41 41 GLN HE21 H 7.527 . . 369 41 41 GLN HE22 H 6.862 . . 370 41 41 GLN C C 175.828 . . 371 41 41 GLN CA C 56.222 . . 372 41 41 GLN CB C 29.588 . . 373 41 41 GLN CG C 30.865 . . 374 41 41 GLN N N 121.503 . . 375 42 42 VAL H H 8.158 . . 376 42 42 VAL HA H 4.097 . . 377 42 42 VAL HB H 2.055 . . 378 42 42 VAL HG1 H 0.924 . . 379 42 42 VAL C C 175.903 . . 380 42 42 VAL CA C 62.405 . . 381 42 42 VAL CB C 32.870 . . 382 42 42 VAL CG1 C 21.184 . . 383 42 42 VAL CG2 C 20.651 . . 384 42 42 VAL N N 121.889 . . 385 43 43 LYS H H 8.398 . . 386 43 43 LYS HA H 4.356 . . 387 43 43 LYS HB2 H 1.843 . . 388 43 43 LYS HB3 H 1.765 . . 389 43 43 LYS HG2 H 1.422 . . 390 43 43 LYS HD2 H 1.692 . . 391 43 43 LYS HE2 H 2.998 . . 392 43 43 LYS C C 176.380 . . 393 43 43 LYS CA C 56.150 . . 394 43 43 LYS CB C 33.118 . . 395 43 43 LYS CG C 24.646 . . 396 43 43 LYS CD C 29.103 . . 397 43 43 LYS CE C 42.335 . . 398 43 43 LYS N N 125.490 . . 399 44 44 LYS H H 8.446 . . 400 44 44 LYS HA H 4.276 . . 401 44 44 LYS HB2 H 1.803 . . 402 44 44 LYS HG2 H 1.437 . . 403 44 44 LYS HD2 H 1.692 . . 404 44 44 LYS HE2 H 3.007 . . 405 44 44 LYS C C 176.722 . . 406 44 44 LYS CA C 56.854 . . 407 44 44 LYS CB C 33.067 . . 408 44 44 LYS CG C 24.578 . . 409 44 44 LYS CD C 29.100 . . 410 44 44 LYS CE C 42.349 . . 411 44 44 LYS N N 124.253 . . 412 45 45 GLU H H 8.665 . . 413 45 45 GLU HA H 4.303 . . 414 45 45 GLU HB2 H 2.077 . . 415 45 45 GLU HG2 H 2.282 . . 416 45 45 GLU C C 176.373 . . 417 45 45 GLU CA C 56.668 . . 418 45 45 GLU CB C 30.696 . . 419 45 45 GLU CG C 36.235 . . 420 45 45 GLU N N 121.904 . . 421 46 46 ASP H H 8.382 . . 422 46 46 ASP HA H 4.674 . . 423 46 46 ASP HB2 H 2.765 . . 424 46 46 ASP HB3 H 2.674 . . 425 46 46 ASP C C 176.748 . . 426 46 46 ASP CA C 54.735 . . 427 46 46 ASP CB C 41.108 . . 428 46 46 ASP N N 121.414 . . 429 47 47 THR H H 8.035 . . 430 47 47 THR HA H 4.284 . . 431 47 47 THR HG2 H 1.224 . . 432 47 47 THR C C 175.083 . . 433 47 47 THR CA C 62.523 . . 434 47 47 THR CB C 69.676 . . 435 47 47 THR N N 113.723 . . 436 48 48 GLU H H 8.337 . . 437 48 48 GLU HA H 4.283 . . 438 48 48 GLU HB2 H 2.093 . . 439 48 48 GLU HG2 H 2.297 . . 440 48 48 GLU C C 176.805 . . 441 48 48 GLU CA C 57.107 . . 442 48 48 GLU CB C 29.988 . . 443 48 48 GLU CG C 36.272 . . 444 48 48 GLU N N 122.580 . . 445 49 49 LYS H H 8.128 . . 446 49 49 LYS HA H 4.209 . . 447 49 49 LYS HB2 H 1.668 . . 448 49 49 LYS HG2 H 1.250 . . 449 49 49 LYS HD2 H 1.668 . . 450 49 49 LYS HE2 H 2.959 . . 451 49 49 LYS C C 176.770 . . 452 49 49 LYS CA C 57.015 . . 453 49 49 LYS CB C 32.947 . . 454 49 49 LYS CD C 30.210 . . 455 49 49 LYS CE C 42.379 . . 456 49 49 LYS N N 121.325 . . 457 50 50 GLU H H 8.298 . . 458 50 50 GLU HA H 4.233 . . 459 50 50 GLU HB2 H 1.965 . . 460 50 50 GLU HB3 H 2.028 . . 461 50 50 GLU HG2 H 2.259 . . 462 50 50 GLU C C 176.314 . . 463 50 50 GLU CA C 56.914 . . 464 50 50 GLU CB C 30.219 . . 465 50 50 GLU CG C 36.218 . . 466 50 50 GLU N N 120.813 . . 467 51 51 ASN H H 8.399 . . 468 51 51 ASN HA H 4.700 . . 469 51 51 ASN HB2 H 2.845 . . 470 51 51 ASN HB3 H 2.766 . . 471 51 51 ASN HD21 H 7.574 . . 472 51 51 ASN HD22 H 6.919 . . 473 51 51 ASN C C 175.298 . . 474 51 51 ASN CA C 53.423 . . 475 51 51 ASN CB C 38.791 . . 476 51 51 ASN N N 119.777 . . 477 52 52 ARG H H 8.264 . . 478 52 52 ARG HA H 4.303 . . 479 52 52 ARG HB2 H 1.760 . . 480 52 52 ARG HG2 H 1.598 . . 481 52 52 ARG HD2 H 3.154 . . 482 52 52 ARG C C 176.367 . . 483 52 52 ARG CA C 56.214 . . 484 52 52 ARG CB C 30.892 . . 485 52 52 ARG CG C 27.161 . . 486 52 52 ARG CD C 43.221 . . 487 52 52 ARG N N 121.437 . . 488 53 53 GLU H H 8.382 . . 489 53 53 GLU HA H 4.298 . . 490 53 53 GLU HB2 H 2.055 . . 491 53 53 GLU HB3 H 1.955 . . 492 53 53 GLU HG2 H 2.255 . . 493 53 53 GLU C C 176.626 . . 494 53 53 GLU CA C 56.726 . . 495 53 53 GLU CB C 30.018 . . 496 53 53 GLU CG C 36.232 . . 497 53 53 GLU N N 121.414 . . 498 54 54 VAL H H 8.075 . . 499 54 54 VAL HA H 4.129 . . 500 54 54 VAL HB H 2.116 . . 501 54 54 VAL HG1 H 0.950 . . 502 54 54 VAL C C 176.651 . . 503 54 54 VAL CA C 62.563 . . 504 54 54 VAL CB C 32.846 . . 505 54 54 VAL CG1 C 21.189 . . 506 54 54 VAL CG2 C 21.189 . . 507 54 54 VAL N N 120.123 . . 508 55 55 GLY H H 8.313 . . 509 55 55 GLY HA2 H 3.893 . . 510 55 55 GLY C C 173.990 . . 511 55 55 GLY CA C 45.403 . . 512 55 55 GLY N N 111.338 . . 513 56 56 ASP H H 8.202 . . 514 56 56 ASP HA H 4.587 . . 515 56 56 ASP HB2 H 2.686 . . 516 56 56 ASP HB3 H 2.603 . . 517 56 56 ASP C C 176.621 . . 518 56 56 ASP CA C 54.360 . . 519 56 56 ASP CB C 41.090 . . 520 56 56 ASP N N 121.059 . . 521 57 57 TRP H H 7.941 . . 522 57 57 TRP HA H 4.534 . . 523 57 57 TRP HB2 H 3.394 . . 524 57 57 TRP HB3 H 3.302 . . 525 57 57 TRP C C 176.855 . . 526 57 57 TRP CA C 58.014 . . 527 57 57 TRP CB C 28.813 . . 528 57 57 TRP N N 122.208 . . 529 58 58 ARG H H 7.741 . . 530 58 58 ARG HA H 3.918 . . 531 58 58 ARG HB2 H 1.613 . . 532 58 58 ARG HB3 H 1.460 . . 533 58 58 ARG HG2 H 1.049 . . 534 58 58 ARG HG3 H 0.942 . . 535 58 58 ARG HD2 H 2.980 . . 536 58 58 ARG C C 176.646 . . 537 58 58 ARG CA C 56.859 . . 538 58 58 ARG CB C 30.045 . . 539 58 58 ARG CG C 26.644 . . 540 58 58 ARG CD C 43.029 . . 541 58 58 ARG N N 121.130 . . 542 59 59 LYS H H 7.824 . . 543 59 59 LYS HA H 4.170 . . 544 59 59 LYS HB2 H 1.808 . . 545 59 59 LYS HG2 H 1.396 . . 546 59 59 LYS HD2 H 1.666 . . 547 59 59 LYS HE2 H 2.977 . . 548 59 59 LYS C C 176.557 . . 549 59 59 LYS CA C 56.865 . . 550 59 59 LYS CB C 32.879 . . 551 59 59 LYS CG C 24.696 . . 552 59 59 LYS CD C 29.089 . . 553 59 59 LYS CE C 42.327 . . 554 59 59 LYS N N 119.850 . . 555 60 60 ASN H H 8.159 . . 556 60 60 ASN HA H 4.706 . . 557 60 60 ASN HB2 H 2.868 . . 558 60 60 ASN HB3 H 2.764 . . 559 60 60 ASN HD21 H 7.574 . . 560 60 60 ASN HD22 H 6.919 . . 561 60 60 ASN C C 175.476 . . 562 60 60 ASN CA C 53.482 . . 563 60 60 ASN CB C 38.823 . . 564 60 60 ASN N N 118.709 . . 565 61 61 ILE H H 7.944 . . 566 61 61 ILE HA H 4.117 . . 567 61 61 ILE HB H 1.900 . . 568 61 61 ILE HG12 H 1.450 . . 569 61 61 ILE HD1 H 0.899 . . 570 61 61 ILE C C 176.355 . . 571 61 61 ILE CA C 61.861 . . 572 61 61 ILE CB C 38.675 . . 573 61 61 ILE CG1 C 27.398 . . 574 61 61 ILE CG2 C 17.635 . . 575 61 61 ILE CD1 C 13.153 . . 576 61 61 ILE N N 120.383 . . 577 62 62 ASP H H 8.294 . . 578 62 62 ASP HA H 4.506 . . 579 62 62 ASP HB2 H 2.677 . . 580 62 62 ASP C C 176.638 . . 581 62 62 ASP CA C 54.945 . . 582 62 62 ASP CB C 41.062 . . 583 62 62 ASP N N 123.334 . . 584 63 63 ALA H H 8.116 . . 585 63 63 ALA HA H 4.268 . . 586 63 63 ALA HB H 1.430 . . 587 63 63 ALA C C 178.317 . . 588 63 63 ALA CA C 53.286 . . 589 63 63 ALA CB C 19.084 . . 590 63 63 ALA N N 123.861 . . 591 64 64 LEU H H 8.080 . . 592 64 64 LEU HA H 4.360 . . 593 64 64 LEU HB2 H 1.740 . . 594 64 64 LEU HG H 1.648 . . 595 64 64 LEU HD1 H 0.929 . . 596 64 64 LEU C C 177.995 . . 597 64 64 LEU CA C 55.616 . . 598 64 64 LEU CB C 42.084 . . 599 64 64 LEU CG C 27.079 . . 600 64 64 LEU CD1 C 25.082 . . 601 64 64 LEU CD2 C 23.278 . . 602 64 64 LEU N N 119.493 . . 603 65 65 SER H H 8.129 . . 604 65 65 SER HA H 4.407 . . 605 65 65 SER HB2 H 3.925 . . 606 65 65 SER C C 175.464 . . 607 65 65 SER CA C 59.146 . . 608 65 65 SER CB C 63.845 . . 609 65 65 SER N N 115.472 . . 610 66 66 GLY H H 8.387 . . 611 66 66 GLY HA2 H 4.014 . . 612 66 66 GLY C C 174.721 . . 613 66 66 GLY CA C 45.702 . . 614 66 66 GLY N N 110.482 . . 615 67 67 MET H H 8.156 . . 616 67 67 MET HA H 4.014 . . 617 67 67 MET HB2 H 2.123 . . 618 67 67 MET HB3 H 2.024 . . 619 67 67 MET HG2 H 2.628 . . 620 67 67 MET HG3 H 2.529 . . 621 67 67 MET C C 176.820 . . 622 67 67 MET CA C 55.941 . . 623 67 67 MET CB C 32.767 . . 624 67 67 MET CG C 32.240 . . 625 67 67 MET N N 119.521 . . 626 68 68 GLU H H 8.549 . . 627 68 68 GLU HA H 4.219 . . 628 68 68 GLU HB2 H 2.073 . . 629 68 68 GLU HG2 H 2.306 . . 630 68 68 GLU C C 177.375 . . 631 68 68 GLU CA C 57.569 . . 632 68 68 GLU CB C 29.921 . . 633 68 68 GLU CG C 36.285 . . 634 68 68 GLU N N 121.272 . . 635 69 69 GLY H H 8.372 . . 636 69 69 GLY HA2 H 3.943 . . 637 69 69 GLY C C 174.434 . . 638 69 69 GLY CA C 45.668 . . 639 69 69 GLY N N 109.278 . . 640 70 70 ARG H H 7.990 . . 641 70 70 ARG HA H 4.345 . . 642 70 70 ARG HB2 H 1.778 . . 643 70 70 ARG HG2 H 1.628 . . 644 70 70 ARG HD2 H 3.198 . . 645 70 70 ARG C C 176.400 . . 646 70 70 ARG CA C 56.272 . . 647 70 70 ARG CB C 30.805 . . 648 70 70 ARG CG C 27.260 . . 649 70 70 ARG N N 120.113 . . 650 71 71 LYS H H 8.188 . . 651 71 71 LYS HA H 4.272 . . 652 71 71 LYS HE2 H 2.960 . . 653 71 71 LYS C C 176.538 . . 654 71 71 LYS CA C 56.307 . . 655 71 71 LYS CB C 33.190 . . 656 71 71 LYS CG C 24.627 . . 657 71 71 LYS CD C 29.018 . . 658 71 71 LYS CE C 42.075 . . 659 71 71 LYS N N 121.893 . . 660 72 72 LYS H H 8.252 . . 661 72 72 LYS HA H 4.272 . . 662 72 72 LYS HE2 H 2.960 . . 663 72 72 LYS C C 176.538 . . 664 72 72 LYS CA C 56.307 . . 665 72 72 LYS CB C 33.190 . . 666 72 72 LYS CG C 24.627 . . 667 72 72 LYS CD C 29.091 . . 668 72 72 LYS CE C 42.075 . . 669 72 72 LYS N N 122.584 . . 670 73 73 LYS H H 8.252 . . 671 73 73 LYS HA H 4.209 . . 672 73 73 LYS HB2 H 1.668 . . 673 73 73 LYS HG2 H 1.337 . . 674 73 73 LYS HD2 H 1.668 . . 675 73 73 LYS HE2 H 2.959 . . 676 73 73 LYS C C 176.034 . . 677 73 73 LYS CA C 56.607 . . 678 73 73 LYS CB C 33.292 . . 679 73 73 LYS CG C 24.571 . . 680 73 73 LYS CD C 29.147 . . 681 73 73 LYS CE C 42.148 . . 682 73 73 LYS N N 122.584 . . 683 74 74 PHE H H 8.223 . . 684 74 74 PHE HA H 4.381 . . 685 74 74 PHE HB2 H 2.986 . . 686 74 74 PHE C C 175.445 . . 687 74 74 PHE CA C 57.727 . . 688 74 74 PHE CB C 39.548 . . 689 74 74 PHE N N 120.904 . . 690 75 75 GLU H H 8.263 . . 691 75 75 GLU HA H 4.361 . . 692 75 75 GLU HB2 H 2.087 . . 693 75 75 GLU HB3 H 1.923 . . 694 75 75 GLU HG2 H 2.233 . . 695 75 75 GLU C C 175.247 . . 696 75 75 GLU CA C 56.478 . . 697 75 75 GLU CB C 30.745 . . 698 75 75 GLU CG C 36.285 . . 699 75 75 GLU N N 122.657 . . 700 76 76 SER H H 7.880 . . 701 76 76 SER C C 178.549 . . 702 76 76 SER CA C 60.029 . . 703 76 76 SER CB C 64.890 . . 704 76 76 SER N N 122.025 . . stop_ save_