data_6213 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of At4g04830 from Arabidopsis thaliana ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Shanteri . . stop_ _BMRB_accession_number 6213 _BMRB_flat_file_name bmr6213.str _Entry_type new _Submission_date 2004-05-24 _Accession_date 2004-05-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 540 '15N chemical shifts' 128 '13C chemical shifts' 420 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of At4g04830 from Arabidopsis thaliana ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Shanteri . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year 2004 save_ ################################## # Molecular system description # ################################## save_system_At4g04830 _Saveframe_category molecular_system _Mol_system_name At4g04830 _Abbreviation_common At4g04830 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "At4g04830 monomer" $At4g04830 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function "methionine sulfoxide reductase" stop_ save_ ######################## # Monomeric polymers # ######################## save_At4g04830 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "methionine sulfoxide reductase" _Name_variant . _Abbreviation_common SeIR _Molecular_mass 15251.1 _Mol_thiol_state 'not reported' ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; MAASPLVVQKTEEEWRAVLS PEQFRILRQKGTEKPGTGEY DKFFEEGIFDCVGCKTPLYK STTKFDSGCGWPAFFEGLPG AINRTPDPDGRRTEITCAAC DGHLGHVFKGEGYGNPTDER HCVNSVSISFNPAKSSSII ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 ALA 4 3 SER 5 4 PRO 6 5 LEU 7 6 VAL 8 7 VAL 9 8 GLN 10 9 LYS 11 10 THR 12 11 GLU 13 12 GLU 14 13 GLU 15 14 TRP 16 15 ARG 17 16 ALA 18 17 VAL 19 18 LEU 20 19 SER 21 20 PRO 22 21 GLU 23 22 GLN 24 23 PHE 25 24 ARG 26 25 ILE 27 26 LEU 28 27 ARG 29 28 GLN 30 29 LYS 31 30 GLY 32 31 THR 33 32 GLU 34 33 LYS 35 34 PRO 36 35 GLY 37 36 THR 38 37 GLY 39 38 GLU 40 39 TYR 41 40 ASP 42 41 LYS 43 42 PHE 44 43 PHE 45 44 GLU 46 45 GLU 47 46 GLY 48 47 ILE 49 48 PHE 50 49 ASP 51 50 CYS 52 51 VAL 53 52 GLY 54 53 CYS 55 54 LYS 56 55 THR 57 56 PRO 58 57 LEU 59 58 TYR 60 59 LYS 61 60 SER 62 61 THR 63 62 THR 64 63 LYS 65 64 PHE 66 65 ASP 67 66 SER 68 67 GLY 69 68 CYS 70 69 GLY 71 70 TRP 72 71 PRO 73 72 ALA 74 73 PHE 75 74 PHE 76 75 GLU 77 76 GLY 78 77 LEU 79 78 PRO 80 79 GLY 81 80 ALA 82 81 ILE 83 82 ASN 84 83 ARG 85 84 THR 86 85 PRO 87 86 ASP 88 87 PRO 89 88 ASP 90 89 GLY 91 90 ARG 92 91 ARG 93 92 THR 94 93 GLU 95 94 ILE 96 95 THR 97 96 CYS 98 97 ALA 99 98 ALA 100 99 CYS 101 100 ASP 102 101 GLY 103 102 HIS 104 103 LEU 105 104 GLY 106 105 HIS 107 106 VAL 108 107 PHE 109 108 LYS 110 109 GLY 111 110 GLU 112 111 GLY 113 112 TYR 114 113 GLY 115 114 ASN 116 115 PRO 117 116 THR 118 117 ASP 119 118 GLU 120 119 ARG 121 120 HIS 122 121 CYS 123 122 VAL 124 123 ASN 125 124 SER 126 125 VAL 127 126 SER 128 127 ILE 129 128 SER 130 129 PHE 131 130 ASN 132 131 PRO 133 132 ALA 134 133 LYS 135 134 SER 136 135 SER 137 136 SER 138 137 ILE 139 138 ILE stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $At4g04830 "Thale cress" 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $At4g04830 'cell free synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_At4g04830-1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $At4g04830 0.5 mM 0.2 1 "[U-99% 13C; U-99% 15N]" stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Task processing analysis stop_ save_ save_NMRView _Saveframe_category software _Name NMRView loop_ _Task processing analysis stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; HSQC CBCACONH HNCACB HBHACONH HCCONH CCONH HCCH-TOCSY HNCO 15N-edited 3D NOESY 13C-edited 3D NOESY ; _Details ; An HSQC was recorded after each experiment to check the sample condition. ; save_ ####################### # Sample conditions # ####################### save_condition_At4g04830-1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 2 K 'ionic strength' 0.05 0.02 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 protons ppm 4.73 internal direct spherical internal parallel 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_At4g04830-1 stop_ _Sample_conditions_label $condition_At4g04830-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "At4g04830 monomer" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ALA N N 123.502 0.3 1 2 2 ALA H H 8.228 0.03 1 3 2 ALA CA C 52.567 0.3 1 4 2 ALA HA H 4.168 0.03 1 5 2 ALA CB C 19.710 0.3 1 6 2 ALA C C 174.782 0.3 1 7 3 ALA N N 123.309 0.3 1 8 3 ALA H H 8.228 0.03 1 9 3 ALA CA C 52.670 0.3 1 10 3 ALA HA H 4.286 0.03 1 11 3 ALA CB C 19.311 0.3 1 12 3 ALA HB H 1.340 0.03 1 13 3 ALA C C 177.427 0.3 1 14 4 SER N N 116.750 0.3 1 15 4 SER H H 8.259 0.03 1 16 4 SER CA C 56.633 0.3 1 17 4 SER HA H 4.436 0.03 1 18 4 SER CB C 63.768 0.3 1 19 4 SER HB3 H 3.845 0.03 2 20 4 SER C C 174.818 0.3 1 21 5 PRO N N 124.513 0.3 1 22 5 PRO CA C 64.485 0.3 1 23 5 PRO CB C 32.801 0.3 1 24 5 PRO C C 175.340 0.3 1 25 6 LEU N N 122.344 0.3 1 26 6 LEU H H 8.877 0.03 1 27 6 LEU CA C 56.158 0.3 1 28 6 LEU HA H 3.714 0.03 1 29 6 LEU CB C 42.265 0.3 1 30 6 LEU CG C 26.921 0.3 1 31 6 LEU CD1 C 24.797 0.3 1 32 6 LEU CD2 C 23.626 0.3 1 33 7 VAL N N 130.832 0.3 1 34 7 VAL H H 10.332 0.03 1 35 7 VAL CA C 56.995 0.3 1 36 7 VAL CB C 30.300 0.3 1 37 8 VAL N N 129.300 0.3 1 38 8 VAL H H 9.448 0.03 1 39 8 VAL CA C 58.300 0.3 1 40 8 VAL CB C 27.400 0.3 1 41 9 GLN N N 129.000 0.3 1 42 9 GLN H H 8.284 0.03 1 43 9 GLN CA C 60.900 0.3 1 44 9 GLN CB C 36.400 0.3 1 45 11 THR N N 102.089 0.3 1 46 11 THR H H 6.561 0.03 1 47 11 THR CA C 61.600 0.3 1 48 11 THR HA H 4.766 0.03 1 49 11 THR CB C 71.199 0.3 1 50 11 THR HG2 H 1.562 0.03 1 51 11 THR C C 175.309 0.3 1 52 12 GLU N N 120.801 0.3 1 53 12 GLU H H 9.096 0.03 1 54 12 GLU CA C 60.812 0.3 1 55 12 GLU HA H 4.496 0.03 1 56 12 GLU CB C 29.652 0.3 1 57 12 GLU HB3 H 2.536 0.03 2 58 12 GLU HB2 H 2.274 0.03 2 59 12 GLU C C 178.999 0.3 1 60 13 GLU N N 117.136 0.3 1 61 13 GLU H H 8.551 0.03 1 62 13 GLU CA C 60.146 0.3 1 63 13 GLU HA H 3.952 0.03 1 64 13 GLU CB C 29.319 0.3 1 65 13 GLU HB3 H 1.999 0.03 2 66 13 GLU C C 179.637 0.3 1 67 14 GLU N N 121.380 0.3 1 68 14 GLU H H 7.733 0.03 1 69 14 GLU CA C 59.479 0.3 1 70 14 GLU CB C 30.068 0.3 1 71 14 GLU C C 180.546 0.3 1 72 15 TRP N N 119.853 0.3 1 73 15 TRP H H 8.682 0.03 1 74 15 TRP CA C 60.651 0.3 1 75 15 TRP HA H 4.693 0.03 1 76 15 TRP CB C 30.798 0.3 1 77 15 TRP HB3 H 3.759 0.03 2 78 15 TRP HB2 H 3.390 0.03 2 79 15 TRP HD1 H 8.106 0.03 1 80 15 TRP NE1 N 130.146 0.3 1 81 15 TRP HE1 H 9.910 0.03 3 82 15 TRP HZ2 H 7.460 0.03 3 83 15 TRP C C 178.882 0.3 1 84 16 ARG N N 118.679 0.3 1 85 16 ARG H H 8.566 0.03 1 86 16 ARG CA C 58.860 0.3 1 87 16 ARG HA H 4.478 0.03 1 88 16 ARG CB C 30.400 0.3 1 89 16 ARG HH12 H 177.456 0.03 1 90 16 ARG C C 175.730 0.3 1 91 17 ALA N N 116.750 0.3 1 92 17 ALA H H 7.285 0.03 1 93 17 ALA CA C 53.648 0.3 1 94 17 ALA HA H 4.268 0.03 1 95 17 ALA CB C 19.000 0.3 1 96 17 ALA HB H 1.491 0.03 1 97 17 ALA C C 179.258 0.3 1 98 18 VAL N N 111.099 0.3 1 99 18 VAL H H 7.445 0.03 1 100 18 VAL CA C 62.429 0.3 1 101 18 VAL HA H 4.510 0.03 1 102 18 VAL CB C 33.834 0.3 1 103 18 VAL HB H 2.390 0.03 1 104 18 VAL CG2 C 21.222 0.3 1 105 18 VAL HG2 H 1.034 0.03 2 106 18 VAL CG1 C 19.945 0.3 1 107 18 VAL HG1 H 1.103 0.03 2 108 18 VAL C C 175.581 0.3 1 109 19 LEU N N 121.389 0.3 1 110 19 LEU H H 7.791 0.03 1 111 19 LEU CA C 53.771 0.3 1 112 19 LEU HA H 4.923 0.03 1 113 19 LEU CB C 44.201 0.3 1 114 19 LEU HB3 H 2.024 0.03 2 115 19 LEU HB2 H 1.858 0.03 2 116 19 LEU CG C 29.998 0.3 1 117 19 LEU HD1 H 0.984 0.03 2 118 19 LEU CD2 C 27.680 0.3 1 119 19 LEU HD2 H 0.856 0.03 2 120 19 LEU C C 177.344 0.3 1 121 20 SER N N 119.572 0.3 1 122 20 SER H H 9.065 0.03 1 123 20 SER CA C 57.415 0.3 1 124 20 SER HA H 4.506 0.03 1 125 20 SER CB C 62.756 0.3 1 126 20 SER HB3 H 3.971 0.03 2 127 23 GLN N N 119.258 0.3 1 128 23 GLN H H 8.371 0.03 1 129 23 GLN CA C 58.887 0.3 1 130 23 GLN CB C 29.379 0.3 1 131 24 PHE N N 119.450 0.3 1 132 24 PHE H H 9.190 0.03 1 133 24 PHE CA C 63.284 0.3 1 134 24 PHE CB C 40.484 0.3 1 135 24 PHE HB3 H 3.142 0.03 2 136 24 PHE HD1 H 7.004 0.03 3 137 25 ARG N N 121.370 0.3 1 138 25 ARG H H 8.248 0.03 1 139 25 ARG CA C 59.490 0.3 1 140 25 ARG HA H 4.460 0.03 1 141 25 ARG CB C 31.639 0.3 1 142 25 ARG HB3 H 3.172 0.03 2 143 25 ARG HB2 H 3.006 0.03 2 144 25 ARG CG C 30.663 0.3 1 145 25 ARG CD C 55.959 0.3 1 146 25 ARG HD3 H 3.853 0.03 2 147 25 ARG HD2 H 3.905 0.03 2 148 25 ARG C C 177.801 0.3 1 149 26 ILE N N 116.364 0.3 1 150 26 ILE H H 7.675 0.03 1 151 26 ILE CA C 63.372 0.3 1 152 26 ILE HA H 3.536 0.03 1 153 26 ILE CB C 37.571 0.3 1 154 26 ILE HB H 1.728 0.03 1 155 26 ILE CG1 C 28.562 0.3 2 156 26 ILE HG13 H 1.307 0.03 1 157 26 ILE HG12 H 1.243 0.03 1 158 26 ILE CD1 C 11.411 0.3 1 159 26 ILE HD1 H 0.559 0.03 1 160 26 ILE CG2 C 17.887 0.3 1 161 26 ILE HG2 H 0.874 0.03 1 162 26 ILE C C 176.901 0.3 1 163 27 LEU N N 114.821 0.3 1 164 27 LEU H H 8.644 0.03 1 165 27 LEU CA C 58.217 0.3 1 166 27 LEU HA H 4.431 0.03 1 167 27 LEU CB C 43.586 0.3 1 168 27 LEU HB3 H 1.623 0.03 2 169 27 LEU HB2 H 1.018 0.03 2 170 27 LEU CG C 26.000 0.3 1 171 27 LEU HG H 0.780 0.03 1 172 27 LEU CD1 C 24.180 0.3 1 173 27 LEU HD1 H 0.838 0.03 2 174 27 LEU CD2 C 23.560 0.3 1 175 27 LEU HD2 H 0.850 0.03 2 176 27 LEU C C 180.122 0.3 1 177 28 ARG N N 111.348 0.3 1 178 28 ARG H H 8.007 0.03 1 179 28 ARG CA C 53.660 0.3 1 180 28 ARG HA H 4.271 0.03 1 181 28 ARG CB C 26.183 0.3 1 182 28 ARG HB3 H 1.609 0.03 2 183 28 ARG C C 177.552 0.3 1 184 29 GLN N N 114.203 0.3 1 185 29 GLN H H 6.790 0.03 1 186 29 GLN CA C 55.397 0.3 1 187 29 GLN HA H 4.365 0.03 1 188 29 GLN CB C 28.442 0.3 1 189 29 GLN HB3 H 2.125 0.03 2 190 29 GLN HB2 H 1.870 0.03 2 191 29 GLN CG C 33.790 0.3 1 192 29 GLN HG3 H 2.480 0.03 2 193 29 GLN HG2 H 2.001 0.03 2 194 29 GLN C C 175.592 0.3 1 195 30 LYS N N 111.440 0.3 1 196 30 LYS H H 6.893 0.03 1 197 30 LYS CA C 57.830 0.3 1 198 30 LYS HA H 4.355 0.03 1 199 30 LYS CB C 29.050 0.3 1 200 30 LYS HB3 H 1.769 0.03 2 201 30 LYS HB2 H 1.342 0.03 2 202 30 LYS HE3 H 3.185 0.03 2 203 30 LYS HE2 H 2.887 0.03 2 204 30 LYS C C 175.611 0.3 1 205 31 GLY N N 107.070 0.3 1 206 31 GLY H H 8.415 0.03 1 207 31 GLY CA C 45.266 0.3 1 208 31 GLY HA3 H 4.054 0.03 2 209 31 GLY HA2 H 3.553 0.03 2 210 31 GLY C C 169.527 0.3 1 211 32 THR N N 110.191 0.3 1 212 32 THR H H 7.715 0.03 1 213 32 THR CA C 61.375 0.3 1 214 32 THR HA H 4.874 0.03 1 215 32 THR CB C 72.533 0.3 1 216 32 THR HB H 3.868 0.03 1 217 32 THR HG2 H 1.480 0.03 1 218 32 THR C C 175.261 0.3 1 219 33 GLU N N 129.096 0.3 1 220 33 GLU H H 9.118 0.03 1 221 33 GLU CA C 54.897 0.3 1 222 33 GLU HA H 4.502 0.03 1 223 33 GLU CB C 29.999 0.3 1 224 33 GLU HB3 H 1.978 0.03 2 225 33 GLU HB2 H 1.862 0.03 2 226 33 GLU CG C 36.200 0.3 1 227 33 GLU HG3 H 2.231 0.03 2 228 33 GLU HG2 H 2.334 0.03 2 229 33 GLU C C 176.540 0.3 1 230 34 LYS N N 124.892 0.3 1 231 34 LYS H H 9.010 0.03 1 232 34 LYS CA C 55.672 0.3 1 233 34 LYS HA H 4.506 0.03 1 234 34 LYS CB C 31.958 0.3 1 235 34 LYS HB3 H 1.811 0.03 1 236 34 LYS HB2 H 1.811 0.03 1 237 34 LYS CG C 25.191 0.3 1 238 34 LYS HG3 H 1.570 0.03 2 239 34 LYS HG2 H 1.650 0.03 2 240 34 LYS CD C 29.227 0.3 1 241 34 LYS CE C 42.280 0.3 1 242 34 LYS HE3 H 3.008 0.03 2 243 34 LYS HE2 H 3.048 0.03 2 244 35 PRO CA C 63.259 0.3 1 245 35 PRO CB C 30.473 0.3 1 246 35 PRO HB3 H 2.027 0.03 2 247 35 PRO HB2 H 1.889 0.03 2 248 35 PRO C C 177.963 0.3 1 249 36 GLY N N 110.510 0.3 1 250 36 GLY H H 9.739 0.03 1 251 36 GLY CA C 44.880 0.3 1 252 36 GLY HA3 H 3.930 0.03 2 253 36 GLY HA2 H 3.714 0.03 2 254 36 GLY C C 175.386 0.3 1 255 37 THR N N 107.100 0.3 1 256 37 THR H H 7.414 0.03 1 257 37 THR CA C 62.630 0.3 1 258 37 THR HA H 4.317 0.03 1 259 37 THR CB C 71.243 0.3 1 260 37 THR HB H 4.241 0.03 1 261 37 THR CG2 C 21.850 0.3 1 262 37 THR HG2 H 1.109 0.03 1 263 37 THR HG1 H 6.104 0.03 1 264 37 THR C C 175.672 0.3 1 265 38 GLY N N 112.476 0.3 1 266 38 GLY H H 8.846 0.03 1 267 38 GLY CA C 46.176 0.3 1 268 38 GLY HA3 H 4.134 0.03 2 269 38 GLY HA2 H 3.628 0.03 2 270 38 GLY C C 175.644 0.3 1 271 39 GLU N N 125.431 0.3 1 272 39 GLU H H 8.699 0.03 1 273 39 GLU CA C 58.625 0.3 1 274 39 GLU HA H 3.902 0.03 1 275 39 GLU CB C 29.617 0.3 1 276 39 GLU HB3 H 1.617 0.03 2 277 39 GLU HB2 H 1.181 0.03 2 278 39 GLU CG C 34.516 0.3 1 279 39 GLU HG3 H 1.289 0.03 2 280 39 GLU HG2 H 1.473 0.03 2 281 39 GLU C C 177.160 0.3 1 282 40 TYR N N 110.962 0.3 1 283 40 TYR H H 7.708 0.03 1 284 40 TYR CA C 56.083 0.3 1 285 40 TYR HA H 4.088 0.03 1 286 40 TYR CB C 37.381 0.3 1 287 40 TYR HB3 H 3.200 0.03 2 288 40 TYR HB2 H 3.117 0.03 2 289 40 TYR HD1 H 6.395 0.03 3 290 40 TYR HE1 H 6.622 0.03 3 291 40 TYR C C 176.176 0.3 1 292 41 ASP N N 121.765 0.3 1 293 41 ASP H H 7.276 0.03 1 294 41 ASP CA C 58.667 0.3 1 295 41 ASP HA H 3.953 0.03 1 296 41 ASP CB C 41.452 0.3 1 297 41 ASP HB3 H 2.560 0.03 1 298 41 ASP HB2 H 2.560 0.03 1 299 41 ASP C C 176.044 0.3 1 300 42 LYS N N 120.222 0.3 1 301 42 LYS H H 8.458 0.03 1 302 42 LYS CA C 54.713 0.3 1 303 42 LYS HA H 4.304 0.03 1 304 42 LYS CB C 29.993 0.3 1 305 42 LYS HB3 H 1.931 0.03 2 306 42 LYS CG C 26.300 0.3 1 307 42 LYS HG3 H 1.367 0.03 2 308 42 LYS CD C 26.900 0.3 1 309 42 LYS HD3 H 1.688 0.03 2 310 42 LYS CE C 43.520 0.3 1 311 42 LYS HE3 H 2.666 0.03 2 312 42 LYS HE2 H 2.940 0.03 2 313 42 LYS C C 174.256 0.3 1 314 43 PHE N N 122.730 0.3 1 315 43 PHE H H 6.253 0.03 1 316 43 PHE CA C 58.340 0.3 1 317 43 PHE HA H 4.328 0.03 1 318 43 PHE CB C 42.602 0.3 1 319 43 PHE HB3 H 3.013 0.03 2 320 43 PHE HB2 H 2.589 0.03 2 321 43 PHE HE2 H 6.992 0.03 3 322 43 PHE HD2 H 6.918 0.03 3 323 43 PHE C C 174.429 0.3 1 324 44 PHE N N 128.903 0.3 1 325 44 PHE H H 9.043 0.03 1 326 44 PHE CA C 57.765 0.3 1 327 44 PHE HA H 4.810 0.03 1 328 44 PHE CB C 40.151 0.3 1 329 44 PHE HB3 H 3.278 0.03 2 330 44 PHE HB2 H 2.536 0.03 2 331 44 PHE HD1 H 7.257 0.03 3 332 44 PHE HE1 H 7.065 0.03 3 333 44 PHE C C 173.988 0.3 1 334 45 GLU N N 119.836 0.3 1 335 45 GLU H H 6.120 0.03 1 336 45 GLU CA C 55.489 0.3 1 337 45 GLU HA H 4.297 0.03 1 338 45 GLU CB C 31.947 0.3 1 339 45 GLU HB3 H 1.949 0.03 2 340 45 GLU C C 175.107 0.3 1 341 46 GLU N N 119.643 0.3 1 342 46 GLU H H 8.514 0.03 1 343 46 GLU CA C 56.788 0.3 1 344 46 GLU HA H 4.547 0.03 1 345 46 GLU CB C 30.875 0.3 1 346 46 GLU HB3 H 1.816 0.03 2 347 46 GLU HB2 H 1.644 0.03 2 348 46 GLU CG C 36.182 0.3 1 349 46 GLU HG3 H 2.302 0.03 2 350 46 GLU HG2 H 2.041 0.03 2 351 46 GLU C C 177.466 0.3 1 352 47 GLY N N 107.925 0.3 1 353 47 GLY H H 8.823 0.03 1 354 47 GLY CA C 46.762 0.3 1 355 47 GLY HA3 H 4.331 0.03 2 356 47 GLY HA2 H 3.837 0.03 2 357 47 GLY C C 170.324 0.3 1 358 48 ILE N N 122.730 0.3 1 359 48 ILE H H 7.848 0.03 1 360 48 ILE CA C 58.722 0.3 1 361 48 ILE HA H 4.800 0.03 1 362 48 ILE CB C 42.206 0.3 1 363 48 ILE HB H 1.660 0.03 1 364 48 ILE CG1 C 28.160 0.3 2 365 48 ILE HG13 H 1.493 0.03 1 366 48 ILE HG12 H 1.193 0.03 1 367 48 ILE CD1 C 17.659 0.3 1 368 48 ILE HD1 H 0.874 0.03 1 369 48 ILE CG2 C 12.423 0.3 1 370 48 ILE HG2 H 0.862 0.03 1 371 48 ILE C C 173.566 0.3 1 372 49 PHE N N 123.309 0.3 1 373 49 PHE H H 9.606 0.03 1 374 49 PHE CA C 57.015 0.3 1 375 49 PHE HA H 5.139 0.03 1 376 49 PHE CB C 40.661 0.3 1 377 49 PHE HB3 H 2.923 0.03 2 378 49 PHE HB2 H 2.681 0.03 2 379 49 PHE HD1 H 6.789 0.03 3 380 49 PHE HE1 H 7.517 0.03 3 381 49 PHE C C 174.301 0.3 1 382 50 ASP N N 125.152 0.3 1 383 50 ASP H H 9.246 0.03 1 384 50 ASP CA C 51.884 0.3 1 385 50 ASP HA H 5.100 0.03 1 386 50 ASP CB C 43.593 0.3 1 387 50 ASP HB3 H 2.290 0.03 2 388 50 ASP HB2 H 2.102 0.03 2 389 50 ASP C C 174.654 0.3 1 390 51 CYS N N 122.344 0.3 1 391 51 CYS H H 8.607 0.03 1 392 51 CYS CA C 60.670 0.3 1 393 51 CYS HA H 4.291 0.03 1 394 51 CYS CB C 32.348 0.3 1 395 51 CYS HB3 H 2.990 0.03 2 396 51 CYS HB2 H 3.185 0.03 2 397 51 CYS C C 179.482 0.3 1 398 52 VAL N N 132.375 0.3 1 399 52 VAL H H 8.913 0.03 1 400 52 VAL CA C 65.901 0.3 1 401 52 VAL HA H 3.750 0.03 1 402 52 VAL CB C 32.890 0.3 1 403 52 VAL HB H 1.753 0.03 1 404 52 VAL CG2 C 21.328 0.3 1 405 52 VAL HG2 H 0.893 0.03 2 406 52 VAL CG1 C 25.328 0.3 1 407 52 VAL HG1 H 1.022 0.03 2 408 52 VAL C C 176.496 0.3 1 409 53 GLY N N 113.335 0.3 1 410 53 GLY H H 9.652 0.03 1 411 53 GLY CA C 47.358 0.3 1 412 53 GLY HA3 H 3.848 0.03 1 413 53 GLY HA2 H 3.848 0.03 1 414 53 GLY C C 161.000 0.3 1 415 54 CYS N N 118.070 0.3 1 416 54 CYS H H 8.250 0.03 1 417 54 CYS CA C 58.593 0.3 1 418 54 CYS HA H 5.073 0.03 1 419 54 CYS CB C 33.939 0.3 1 420 54 CYS HB3 H 2.504 0.03 2 421 54 CYS HB2 H 3.400 0.03 2 422 54 CYS C C 174.628 0.3 1 423 55 LYS N N 114.242 0.3 1 424 55 LYS H H 8.035 0.03 1 425 55 LYS CA C 55.419 0.3 1 426 55 LYS HA H 4.612 0.03 1 427 55 LYS CB C 35.178 0.3 1 428 55 LYS HB3 H 2.182 0.03 2 429 55 LYS HB2 H 1.892 0.03 2 430 55 LYS CG C 29.720 0.3 1 431 55 LYS C C 176.348 0.3 1 432 56 THR N N 112.740 0.3 1 433 56 THR H H 8.748 0.03 1 434 56 THR CA C 61.433 0.3 1 435 56 THR HA H 4.269 0.03 1 436 56 THR CB C 71.122 0.3 1 437 56 THR HB H 4.204 0.03 1 438 56 THR HG2 H 1.328 0.03 1 439 58 LEU N N 121.380 0.3 1 440 58 LEU H H 9.293 0.03 1 441 58 LEU CA C 55.736 0.3 1 442 58 LEU HA H 4.942 0.03 1 443 58 LEU CB C 35.626 0.3 1 444 58 LEU HB3 H 1.900 0.03 2 445 58 LEU HB2 H 2.150 0.03 2 446 58 LEU CG C 29.700 0.3 1 447 58 LEU HG H 1.632 0.03 1 448 58 LEU CD1 C 26.040 0.3 1 449 58 LEU C C 174.957 0.3 1 450 59 TYR N N 111.031 0.3 1 451 59 TYR H H 7.528 0.03 1 452 59 TYR CA C 57.144 0.3 1 453 59 TYR HA H 4.791 0.03 1 454 59 TYR CB C 45.458 0.3 1 455 59 TYR HB3 H 2.044 0.03 2 456 59 TYR HB2 H 1.528 0.03 2 457 59 TYR HD1 H 6.667 0.03 3 458 59 TYR C C 175.788 0.3 1 459 60 LYS N N 120.994 0.3 1 460 60 LYS H H 9.670 0.03 1 461 60 LYS CA C 56.238 0.3 1 462 60 LYS HA H 4.963 0.03 1 463 60 LYS CB C 35.366 0.3 1 464 60 LYS HB3 H 2.128 0.03 2 465 60 LYS HB2 H 1.930 0.03 2 466 60 LYS CG C 30.100 0.3 1 467 60 LYS CD C 26.400 0.3 1 468 60 LYS CE C 42.270 0.3 1 469 60 LYS C C 174.892 0.3 1 470 61 SER N N 121.830 0.3 1 471 61 SER H H 8.232 0.03 1 472 61 SER CA C 63.186 0.3 1 473 61 SER HA H 4.780 0.03 1 474 61 SER CB C 69.808 0.3 1 475 61 SER HB3 H 3.972 0.03 2 476 61 SER HB2 H 3.258 0.03 2 477 61 SER C C 176.387 0.3 1 478 62 THR N N 112.080 0.3 1 479 62 THR H H 7.422 0.03 1 480 62 THR CA C 64.176 0.3 1 481 62 THR HA H 4.520 0.03 1 482 62 THR CB C 68.728 0.3 1 483 62 THR HB H 4.163 0.03 1 484 62 THR HG2 H 1.304 0.03 1 485 62 THR C C 176.018 0.3 1 486 63 THR N N 110.962 0.3 1 487 63 THR H H 7.882 0.03 1 488 63 THR CA C 61.650 0.3 1 489 63 THR HA H 4.499 0.03 1 490 63 THR CB C 69.730 0.3 1 491 63 THR HB H 4.035 0.03 1 492 63 THR HG2 H 1.295 0.03 1 493 63 THR C C 173.351 0.3 1 494 64 LYS N N 126.009 0.3 1 495 64 LYS H H 7.789 0.03 1 496 64 LYS CA C 55.607 0.3 1 497 64 LYS HA H 5.422 0.03 1 498 64 LYS CB C 36.225 0.3 1 499 64 LYS HB3 H 2.009 0.03 2 500 64 LYS HB2 H 1.859 0.03 2 501 64 LYS CG C 25.047 0.3 1 502 64 LYS HG3 H 1.533 0.03 2 503 64 LYS CD C 29.509 0.3 1 504 64 LYS HD3 H 2.194 0.03 2 505 64 LYS HD2 H 2.137 0.03 2 506 64 LYS CE C 41.965 0.3 1 507 64 LYS HE3 H 3.013 0.03 2 508 64 LYS HE2 H 3.040 0.03 2 509 65 PHE N N 131.027 0.3 1 510 65 PHE H H 10.336 0.03 1 511 65 PHE HA H 4.927 0.03 1 512 65 PHE HB3 H 3.331 0.03 2 513 65 PHE HB2 H 2.787 0.03 2 514 65 PHE HD1 H 6.821 0.03 3 515 65 PHE C C 173.431 0.3 1 516 66 ASP N N 121.765 0.3 1 517 66 ASP H H 9.378 0.03 1 518 66 ASP CA C 53.539 0.3 1 519 66 ASP HA H 4.926 0.03 1 520 66 ASP CB C 40.391 0.3 1 521 66 ASP HB3 H 2.960 0.03 2 522 66 ASP HB2 H 2.435 0.03 2 523 67 SER N N 121.380 0.3 1 524 67 SER H H 8.030 0.03 1 525 67 SER CA C 59.382 0.3 1 526 67 SER HA H 4.487 0.03 1 527 67 SER CB C 66.132 0.3 1 528 67 SER HB3 H 3.865 0.03 1 529 67 SER HB2 H 3.865 0.03 1 530 67 SER C C 175.598 0.3 1 531 68 GLY N N 110.870 0.3 1 532 68 GLY H H 8.580 0.03 1 533 68 GLY CA C 46.259 0.3 1 534 68 GLY HA3 H 3.989 0.03 2 535 68 GLY HA2 H 4.256 0.03 2 536 68 GLY C C 175.906 0.3 1 537 69 CYS N N 116.750 0.3 1 538 69 CYS H H 7.800 0.03 1 539 69 CYS CA C 61.205 0.3 1 540 69 CYS HA H 4.183 0.03 1 541 69 CYS CB C 38.608 0.3 1 542 69 CYS HB3 H 2.564 0.03 2 543 69 CYS HB2 H 2.789 0.03 2 544 70 GLY N N 109.033 0.3 1 545 70 GLY H H 8.928 0.03 1 546 70 GLY CA C 46.770 0.3 1 547 70 GLY HA3 H 3.788 0.03 1 548 70 GLY HA2 H 3.788 0.03 1 549 71 TRP N N 123.696 0.3 1 550 71 TRP H H 8.387 0.03 1 551 71 TRP CA C 55.693 0.3 1 552 71 TRP HA H 4.696 0.03 1 553 71 TRP HB3 H 2.274 0.03 2 554 71 TRP HB2 H 2.834 0.03 2 555 71 TRP HD1 H 6.923 0.03 1 556 71 TRP NE1 N 131.131 0.3 1 557 71 TRP HE1 H 10.519 0.03 3 558 71 TRP HZ2 H 7.566 0.03 3 559 72 PRO CA C 64.000 0.3 1 560 72 PRO CB C 32.393 0.3 1 561 72 PRO C C 171.928 0.3 1 562 73 ALA N N 125.624 0.3 1 563 73 ALA H H 7.706 0.03 1 564 73 ALA CA C 49.606 0.3 1 565 73 ALA HA H 5.460 0.03 1 566 73 ALA CB C 21.186 0.3 1 567 73 ALA HB H 0.570 0.03 1 568 73 ALA C C 174.601 0.3 1 569 74 PHE N N 115.926 0.3 1 570 74 PHE H H 8.021 0.03 1 571 74 PHE CA C 55.175 0.3 1 572 74 PHE HA H 5.720 0.03 1 573 74 PHE CB C 43.841 0.3 1 574 74 PHE HB3 H 3.056 0.03 2 575 74 PHE HB2 H 1.900 0.03 2 576 74 PHE C C 178.991 0.3 1 577 75 PHE N N 117.521 0.3 1 578 75 PHE H H 9.466 0.03 1 579 75 PHE CA C 57.831 0.3 1 580 75 PHE HA H 4.487 0.03 1 581 75 PHE CB C 38.731 0.3 1 582 75 PHE HB3 H 2.870 0.03 2 583 75 PHE HB2 H 3.085 0.03 2 584 75 PHE C C 175.758 0.3 1 585 76 GLU N N 118.667 0.3 1 586 76 GLU H H 7.270 0.03 1 587 76 GLU CA C 56.508 0.3 1 588 76 GLU HA H 4.250 0.03 1 589 76 GLU CB C 32.270 0.3 1 590 76 GLU HB3 H 2.412 0.03 2 591 76 GLU HB2 H 2.210 0.03 2 592 76 GLU CG C 35.200 0.3 1 593 76 GLU HG3 H 1.893 0.03 2 594 76 GLU C C 173.262 0.3 1 595 77 GLY N N 108.455 0.3 1 596 77 GLY H H 8.396 0.03 1 597 77 GLY CA C 44.579 0.3 1 598 77 GLY HA3 H 4.258 0.03 1 599 77 GLY HA2 H 4.258 0.03 1 600 77 GLY C C 174.020 0.3 1 601 78 LEU N N 121.765 0.3 1 602 78 LEU H H 8.103 0.03 1 603 78 LEU CA C 54.381 0.3 1 604 78 LEU HA H 4.308 0.03 1 605 78 LEU CB C 39.883 0.3 1 606 78 LEU HB3 H 2.949 0.03 2 607 78 LEU HB2 H 2.669 0.03 2 608 78 LEU CG C 29.800 0.3 1 609 78 LEU HG H 1.980 0.03 1 610 78 LEU CD1 C 24.283 0.3 1 611 79 PRO CA C 64.735 0.3 1 612 79 PRO HA H 4.263 0.03 1 613 79 PRO CB C 32.057 0.3 1 614 79 PRO HB3 H 2.068 0.03 2 615 79 PRO HB2 H 1.869 0.03 2 616 79 PRO HG3 H 2.232 0.03 2 617 79 PRO C C 178.384 0.3 1 618 80 GLY N N 113.277 0.3 1 619 80 GLY H H 8.739 0.03 1 620 80 GLY CA C 46.415 0.3 1 621 80 GLY HA3 H 3.750 0.03 2 622 80 GLY HA2 H 4.024 0.03 2 623 80 GLY C C 174.326 0.3 1 624 81 ALA N N 120.608 0.3 1 625 81 ALA H H 7.625 0.03 1 626 81 ALA CA C 54.593 0.3 1 627 81 ALA HA H 4.138 0.03 1 628 81 ALA CB C 21.049 0.3 1 629 81 ALA HB H 1.403 0.03 1 630 81 ALA C C 176.966 0.3 1 631 82 ILE N N 116.557 0.3 1 632 82 ILE H H 7.640 0.03 1 633 82 ILE CA C 58.218 0.3 1 634 82 ILE HA H 4.687 0.03 1 635 82 ILE CB C 39.066 0.3 1 636 82 ILE HB H 2.052 0.03 1 637 82 ILE CG1 C 27.547 0.3 2 638 82 ILE HG13 H 1.289 0.03 1 639 82 ILE HG12 H 1.022 0.03 1 640 82 ILE CD1 C 10.919 0.3 1 641 82 ILE HD1 H 0.332 0.03 1 642 82 ILE CG2 C 18.700 0.3 1 643 82 ILE HG2 H 0.863 0.03 1 644 82 ILE C C 176.617 0.3 1 645 83 ASN N N 127.946 0.3 1 646 83 ASN H H 9.240 0.03 1 647 83 ASN CA C 51.512 0.3 1 648 83 ASN HA H 5.100 0.03 1 649 83 ASN CB C 40.205 0.3 1 650 83 ASN HB3 H 2.467 0.03 2 651 83 ASN HB2 H 2.701 0.03 2 652 83 ASN C C 174.348 0.3 1 653 84 ARG N N 120.172 0.3 1 654 84 ARG H H 8.182 0.03 1 655 84 ARG CA C 54.685 0.3 1 656 84 ARG HA H 4.338 0.03 1 657 84 ARG CB C 32.811 0.3 1 658 84 ARG HB3 H 1.790 0.03 2 659 84 ARG HB2 H 1.701 0.03 2 660 84 ARG CG C 29.075 0.3 1 661 84 ARG CD C 42.165 0.3 1 662 84 ARG HD3 H 3.179 0.03 2 663 84 ARG C C 175.726 0.3 1 664 85 THR N N 119.258 0.3 1 665 85 THR H H 8.805 0.03 1 666 85 THR CA C 59.605 0.3 1 667 85 THR HA H 4.252 0.03 1 668 85 THR CB C 72.372 0.3 1 669 85 THR HB H 3.911 0.03 1 670 85 THR HG2 H 1.161 0.03 1 671 86 PRO CA C 63.957 0.3 1 672 86 PRO HA H 4.611 0.03 1 673 86 PRO CB C 32.511 0.3 1 674 86 PRO HD3 H 3.946 0.03 2 675 86 PRO HD2 H 4.218 0.03 2 676 86 PRO C C 177.352 0.3 1 677 87 ASP N N 126.781 0.3 1 678 87 ASP H H 8.628 0.03 1 679 87 ASP CA C 53.730 0.3 1 680 87 ASP HA H 4.869 0.03 1 681 87 ASP CB C 44.389 0.3 1 682 87 ASP HB3 H 2.969 0.03 2 683 87 ASP HB2 H 2.200 0.03 2 684 88 PRO CA C 65.377 0.3 1 685 88 PRO HA H 4.404 0.03 1 686 88 PRO CB C 32.255 0.3 1 687 88 PRO HB3 H 2.175 0.03 2 688 88 PRO HB2 H 1.954 0.03 2 689 88 PRO HG3 H 2.383 0.03 2 690 88 PRO C C 176.577 0.3 1 691 89 ASP N N 118.703 0.3 1 692 89 ASP H H 9.660 0.03 1 693 89 ASP CA C 54.892 0.3 1 694 89 ASP HA H 4.349 0.03 1 695 89 ASP CB C 40.178 0.3 1 696 89 ASP HB3 H 2.947 0.03 2 697 89 ASP HB2 H 2.664 0.03 2 698 89 ASP C C 178.007 0.3 1 699 90 GLY N N 109.018 0.3 1 700 90 GLY H H 8.227 0.03 1 701 90 GLY CA C 46.724 0.3 1 702 90 GLY HA3 H 4.117 0.03 2 703 90 GLY HA2 H 3.869 0.03 2 704 90 GLY C C 174.211 0.3 1 705 91 ARG N N 120.205 0.3 1 706 91 ARG H H 9.125 0.03 1 707 91 ARG CA C 57.090 0.3 1 708 91 ARG HA H 4.508 0.03 1 709 91 ARG CB C 33.615 0.3 1 710 91 ARG HB3 H 1.643 0.03 2 711 91 ARG HB2 H 1.818 0.03 2 712 91 ARG CG C 28.957 0.3 1 713 91 ARG HG3 H 1.575 0.03 2 714 91 ARG HG2 H 1.498 0.03 2 715 91 ARG CD C 43.170 0.3 1 716 91 ARG HH21 H 7.281 0.03 1 717 91 ARG HH11 H 7.117 0.03 1 718 91 ARG C C 176.855 0.3 1 719 92 ARG N N 119.405 0.3 1 720 92 ARG H H 9.021 0.03 1 721 92 ARG CA C 55.994 0.3 1 722 92 ARG HA H 4.333 0.03 1 723 92 ARG CB C 33.922 0.3 1 724 92 ARG HB3 H 1.814 0.03 2 725 92 ARG HB2 H 1.751 0.03 2 726 92 ARG CG C 28.907 0.3 1 727 92 ARG CD C 42.095 0.3 1 728 92 ARG HH21 H 8.512 0.03 1 729 92 ARG HH11 H 8.624 0.03 1 730 92 ARG C C 176.085 0.3 1 731 93 THR N N 120.233 0.3 1 732 93 THR H H 9.367 0.03 1 733 93 THR CA C 63.209 0.3 1 734 93 THR HA H 4.443 0.03 1 735 93 THR CB C 70.436 0.3 1 736 93 THR HB H 3.930 0.03 1 737 93 THR HG2 H 0.929 0.03 1 738 93 THR C C 173.282 0.3 1 739 94 GLU N N 130.253 0.3 1 740 94 GLU H H 9.242 0.03 1 741 94 GLU CA C 55.858 0.3 1 742 94 GLU HA H 4.613 0.03 1 743 94 GLU CB C 30.208 0.3 1 744 94 GLU HB3 H 2.221 0.03 2 745 94 GLU HG3 H 1.787 0.03 2 746 94 GLU C C 175.379 0.3 1 747 95 ILE N N 119.268 0.3 1 748 95 ILE H H 7.924 0.03 1 749 95 ILE CA C 58.556 0.3 1 750 95 ILE HA H 4.802 0.03 1 751 95 ILE CB C 41.116 0.3 1 752 95 ILE HB H 1.425 0.03 1 753 95 ILE CG1 C 27.505 0.3 2 754 95 ILE HG13 H 1.160 0.03 1 755 95 ILE HG12 H 0.111 0.03 1 756 95 ILE CD1 C 14.320 0.3 1 757 95 ILE HD1 H 0.584 0.03 1 758 95 ILE CG2 C 20.245 0.3 1 759 95 ILE HG2 H 0.510 0.03 1 760 95 ILE C C 175.815 0.3 1 761 96 THR N N 112.699 0.3 1 762 96 THR H H 8.531 0.03 1 763 96 THR CA C 58.076 0.3 1 764 96 THR HA H 5.498 0.03 1 765 96 THR CB C 72.726 0.3 1 766 96 THR HB H 3.677 0.03 1 767 96 THR HG2 H 1.450 0.03 1 768 96 THR C C 173.310 0.3 1 769 97 CYS N N 123.694 0.3 1 770 97 CYS H H 8.855 0.03 1 771 97 CYS CA C 59.898 0.3 1 772 97 CYS HA H 4.229 0.03 1 773 97 CYS CB C 31.406 0.3 1 774 97 CYS HB3 H 3.027 0.03 2 775 97 CYS HB2 H 3.000 0.03 2 776 97 CYS C C 178.016 0.3 1 777 98 ALA N N 132.568 0.3 1 778 98 ALA H H 8.447 0.03 1 779 98 ALA CA C 54.861 0.3 1 780 98 ALA HA H 4.045 0.03 1 781 98 ALA CB C 19.291 0.3 1 782 98 ALA HB H 1.180 0.03 1 783 98 ALA C C 177.105 0.3 1 784 99 ALA N N 123.309 0.3 1 785 99 ALA H H 9.026 0.03 1 786 99 ALA CA C 54.979 0.3 1 787 99 ALA HA H 4.467 0.03 1 788 99 ALA CB C 21.000 0.3 1 789 99 ALA HB H 1.586 0.03 1 790 100 CYS N N 116.800 0.3 1 791 100 CYS H H 8.654 0.03 1 792 100 CYS CA C 58.696 0.3 1 793 100 CYS HA H 5.485 0.03 1 794 100 CYS CB C 33.871 0.3 1 795 100 CYS HB3 H 3.630 0.03 2 796 100 CYS HB2 H 2.724 0.03 2 797 100 CYS C C 178.897 0.3 1 798 101 ASP N N 122.344 0.3 1 799 101 ASP H H 8.532 0.03 1 800 101 ASP CA C 56.547 0.3 1 801 101 ASP HA H 4.499 0.03 1 802 101 ASP CB C 40.935 0.3 1 803 101 ASP HB3 H 3.047 0.03 2 804 101 ASP HB2 H 2.944 0.03 2 805 101 ASP C C 174.993 0.3 1 806 102 GLY N N 111.633 0.3 1 807 102 GLY H H 9.177 0.03 1 808 102 GLY CA C 45.448 0.3 1 809 102 GLY HA3 H 3.136 0.03 2 810 102 GLY HA2 H 3.520 0.03 2 811 102 GLY C C 172.526 0.3 1 812 103 HIS N N 124.852 0.3 1 813 103 HIS H H 10.031 0.03 1 814 103 HIS CA C 58.656 0.3 1 815 103 HIS HA H 4.487 0.03 1 816 103 HIS CB C 28.445 0.3 1 817 103 HIS HB3 H 2.899 0.03 1 818 103 HIS HB2 H 2.899 0.03 1 819 103 HIS HD2 H 7.043 0.03 3 820 103 HIS C C 172.299 0.3 1 821 104 LEU N N 124.273 0.3 1 822 104 LEU H H 7.949 0.03 1 823 104 LEU CA C 54.626 0.3 1 824 104 LEU HA H 4.379 0.03 1 825 104 LEU CB C 42.923 0.3 1 826 104 LEU HB3 H 1.270 0.03 2 827 104 LEU HB2 H 1.630 0.03 2 828 104 LEU CG C 26.860 0.3 1 829 104 LEU HG H 1.433 0.03 1 830 104 LEU CD1 C 24.840 0.3 1 831 104 LEU CD2 C 23.647 0.3 1 832 104 LEU C C 177.210 0.3 1 833 105 GLY N N 103.053 0.3 1 834 105 GLY H H 6.337 0.03 1 835 105 GLY CA C 46.138 0.3 1 836 105 GLY HA3 H 5.110 0.03 2 837 105 GLY HA2 H 2.950 0.03 2 838 105 GLY C C 172.006 0.3 1 839 106 HIS N N 122.344 0.3 1 840 106 HIS H H 8.342 0.03 1 841 106 HIS CA C 57.177 0.3 1 842 106 HIS HA H 5.113 0.03 1 843 106 HIS CB C 36.159 0.3 1 844 106 HIS HB3 H 2.317 0.03 1 845 106 HIS HB2 H 2.317 0.03 1 846 106 HIS C C 172.302 0.3 1 847 107 VAL N N 117.328 0.3 1 848 107 VAL H H 8.152 0.03 1 849 107 VAL CA C 57.890 0.3 1 850 107 VAL HA H 5.454 0.03 1 851 107 VAL CB C 34.504 0.3 1 852 107 VAL HB H 1.186 0.03 1 853 107 VAL CG2 C 19.311 0.3 1 854 107 VAL HG2 H 0.509 0.03 2 855 107 VAL CG1 C 20.708 0.3 1 856 107 VAL HG1 H 0.418 0.03 2 857 107 VAL C C 173.521 0.3 1 858 108 PHE N N 128.624 0.3 1 859 108 PHE H H 9.030 0.03 1 860 108 PHE CA C 57.358 0.3 1 861 108 PHE HA H 4.898 0.03 1 862 108 PHE CB C 43.237 0.3 1 863 108 PHE HB3 H 3.012 0.03 2 864 108 PHE HB2 H 3.106 0.03 2 865 108 PHE HD1 H 7.254 0.03 3 866 109 LYS N N 126.009 0.3 1 867 109 LYS H H 9.384 0.03 1 868 109 LYS CA C 55.632 0.3 1 869 109 LYS HA H 5.438 0.03 1 870 109 LYS CB C 36.506 0.3 1 871 109 LYS HB3 H 2.007 0.03 2 872 109 LYS HB2 H 1.869 0.03 2 873 109 LYS CG C 25.100 0.3 1 874 109 LYS HG3 H 1.538 0.03 2 875 109 LYS CD C 29.600 0.3 1 876 109 LYS CE C 41.965 0.3 1 877 109 LYS C C 177.722 0.3 1 878 110 GLY N N 109.033 0.3 1 879 110 GLY H H 8.657 0.03 1 880 110 GLY CA C 47.201 0.3 1 881 110 GLY HA3 H 4.086 0.03 2 882 110 GLY HA2 H 4.451 0.03 2 883 110 GLY C C 176.467 0.3 1 884 111 GLU N N 115.792 0.3 1 885 111 GLU H H 7.926 0.03 1 886 111 GLU CA C 57.033 0.3 1 887 111 GLU HA H 4.257 0.03 1 888 111 GLU CB C 31.967 0.3 1 889 111 GLU HB3 H 1.912 0.03 2 890 111 GLU HB2 H 2.023 0.03 2 891 111 GLU CG C 36.700 0.3 1 892 111 GLU HG3 H 2.245 0.03 1 893 111 GLU HG2 H 2.245 0.03 1 894 111 GLU C C 177.466 0.3 1 895 112 GLY N N 113.571 0.3 1 896 112 GLY H H 9.072 0.03 1 897 112 GLY CA C 46.813 0.3 1 898 112 GLY HA3 H 4.537 0.03 2 899 112 GLY HA2 H 3.857 0.03 2 900 113 TYR N N 114.652 0.3 1 901 113 TYR H H 7.604 0.03 1 902 113 TYR CA C 60.671 0.3 1 903 113 TYR HA H 4.416 0.03 1 904 113 TYR CB C 29.714 0.3 1 905 113 TYR HB3 H 2.967 0.03 2 906 113 TYR HB2 H 3.281 0.03 2 907 113 TYR C C 174.414 0.3 1 908 114 GLY N N 105.247 0.3 1 909 114 GLY H H 8.769 0.03 1 910 114 GLY CA C 44.271 0.3 1 911 114 GLY HA3 H 3.510 0.03 2 912 114 GLY HA2 H 3.674 0.03 2 913 114 GLY C C 176.414 0.3 1 914 115 ASN N N 117.894 0.3 1 915 115 ASN H H 6.962 0.03 1 916 115 ASN CA C 57.365 0.3 1 917 115 ASN HA H 4.981 0.03 1 918 115 ASN CB C 31.170 0.3 1 919 115 ASN HB3 H 2.838 0.03 2 920 115 ASN HB2 H 2.965 0.03 2 921 116 PRO CA C 65.537 0.3 1 922 116 PRO HA H 4.207 0.03 1 923 116 PRO CB C 32.848 0.3 1 924 116 PRO HB3 H 1.816 0.03 2 925 116 PRO HG3 H 2.351 0.03 2 926 117 THR N N 102.080 0.3 1 927 117 THR H H 6.554 0.03 1 928 117 THR CA C 60.598 0.3 1 929 117 THR HA H 4.642 0.03 1 930 117 THR CB C 71.093 0.3 1 931 117 THR HB H 4.455 0.03 1 932 117 THR HG2 H 1.562 0.03 1 933 118 ASP C C 177.069 0.3 1 934 119 GLU H H 9.006 0.03 1 935 119 GLU HA H 5.454 0.03 1 936 120 ARG N N 129.289 0.3 1 937 120 ARG H H 9.455 0.03 1 938 120 ARG CA C 57.162 0.3 1 939 120 ARG HA H 4.375 0.03 1 940 120 ARG CB C 27.348 0.3 1 941 120 ARG HD2 H 3.420 0.03 2 942 120 ARG HH21 H 11.606 0.03 1 943 120 ARG HH11 H 11.469 0.03 1 944 121 HIS N N 129.096 0.3 1 945 121 HIS H H 8.292 0.03 1 946 121 HIS CA C 60.940 0.3 1 947 121 HIS HA H 4.739 0.03 1 948 121 HIS CB C 36.452 0.3 1 949 121 HIS HB3 H 2.618 0.03 2 950 121 HIS HB2 H 2.811 0.03 2 951 122 CYS N N 123.585 0.3 1 952 122 CYS H H 8.264 0.03 1 953 122 CYS CA C 55.695 0.3 1 954 122 CYS CB C 42.638 0.3 1 955 123 VAL N N 121.572 0.3 1 956 123 VAL H H 8.120 0.03 1 957 123 VAL CA C 62.990 0.3 1 958 123 VAL HA H 3.957 0.03 1 959 123 VAL CB C 33.557 0.3 1 960 123 VAL C C 174.278 0.3 1 961 124 ASN N N 120.222 0.3 1 962 124 ASN H H 8.200 0.03 1 963 124 ASN CA C 54.608 0.3 1 964 124 ASN HA H 4.600 0.03 1 965 124 ASN CB C 41.653 0.3 1 966 124 ASN HB3 H 2.660 0.03 2 967 124 ASN HB2 H 2.708 0.03 2 968 124 ASN ND2 N 112.508 0.3 1 969 124 ASN HD21 H 7.511 0.03 2 970 124 ASN HD22 H 6.904 0.03 2 971 124 ASN C C 176.012 0.3 1 972 125 SER N N 125.045 0.3 1 973 125 SER H H 11.627 0.03 1 974 125 SER CA C 62.936 0.3 1 975 125 SER HA H 4.573 0.03 1 976 125 SER CB C 65.118 0.3 1 977 125 SER HB3 H 4.060 0.03 2 978 125 SER HB2 H 3.632 0.03 2 979 125 SER C C 177.127 0.3 1 980 126 VAL N N 113.470 0.3 1 981 126 VAL H H 8.312 0.03 1 982 126 VAL CA C 64.510 0.3 1 983 126 VAL HA H 3.215 0.03 1 984 126 VAL CB C 33.858 0.3 1 985 126 VAL HB H 1.643 0.03 1 986 126 VAL CG2 C 21.200 0.3 1 987 126 VAL HG2 H 1.130 0.03 2 988 126 VAL CG1 C 19.900 0.3 1 989 126 VAL C C 176.046 0.3 1 990 127 SER N N 111.734 0.3 1 991 127 SER H H 7.510 0.03 1 992 127 SER CA C 65.080 0.3 1 993 127 SER HA H 4.218 0.03 1 994 127 SER CB C 62.450 0.3 1 995 127 SER HB3 H 4.073 0.03 2 996 127 SER C C 172.841 0.3 1 997 128 ILE N N 110.233 0.3 1 998 128 ILE H H 7.636 0.03 1 999 128 ILE CA C 59.606 0.3 1 1000 128 ILE HA H 5.640 0.03 1 1001 128 ILE CB C 43.441 0.3 1 1002 128 ILE HB H 1.908 0.03 1 1003 128 ILE CG1 C 24.142 0.3 2 1004 128 ILE HG13 H 1.661 0.03 1 1005 128 ILE HG12 H 1.624 0.03 1 1006 128 ILE CD1 C 12.636 0.3 1 1007 128 ILE HD1 H 0.332 0.03 1 1008 128 ILE CG2 C 18.141 0.3 1 1009 128 ILE HG2 H 0.873 0.03 1 1010 128 ILE C C 174.243 0.3 1 1011 129 SER N N 112.120 0.3 1 1012 129 SER H H 9.059 0.03 1 1013 129 SER CA C 56.972 0.3 1 1014 129 SER HA H 4.901 0.03 1 1015 129 SER CB C 65.147 0.3 1 1016 129 SER HB3 H 3.691 0.03 2 1017 129 SER HB2 H 3.632 0.03 2 1018 129 SER C C 174.180 0.3 1 1019 130 PHE N N 124.852 0.3 1 1020 130 PHE H H 7.888 0.03 1 1021 130 PHE CA C 58.110 0.3 1 1022 130 PHE HA H 4.065 0.03 1 1023 130 PHE CB C 40.633 0.3 1 1024 130 PHE HB3 H 2.655 0.03 2 1025 130 PHE HB2 H 2.225 0.03 2 1026 130 PHE HE1 H 6.388 0.03 3 1027 130 PHE HD2 H 6.640 0.03 3 1028 130 PHE C C 173.694 0.3 1 1029 131 ASN N N 128.254 0.3 1 1030 131 ASN H H 8.409 0.03 1 1031 131 ASN CA C 49.345 0.3 1 1032 131 ASN HA H 4.888 0.03 1 1033 131 ASN CB C 40.433 0.3 1 1034 131 ASN HB3 H 2.389 0.03 2 1035 131 ASN HB2 H 2.616 0.03 2 1036 131 ASN ND2 N 113.265 0.3 1 1037 131 ASN HD21 H 7.434 0.03 2 1038 131 ASN HD22 H 6.748 0.03 2 1039 132 PRO CA C 62.660 0.3 1 1040 132 PRO CB C 32.985 0.3 1 1041 132 PRO C C 176.221 0.3 1 1042 133 ALA N N 124.273 0.3 1 1043 133 ALA H H 8.180 0.03 1 1044 133 ALA CA C 53.068 0.3 1 1045 133 ALA HA H 4.166 0.03 1 1046 133 ALA CB C 19.721 0.3 1 1047 133 ALA HB H 1.270 0.03 1 1048 133 ALA C C 177.704 0.3 1 1049 134 LYS N N 120.263 0.3 1 1050 134 LYS H H 8.327 0.03 1 1051 134 LYS CA C 56.273 0.3 1 1052 134 LYS HA H 4.342 0.03 1 1053 134 LYS CB C 33.491 0.3 1 1054 134 LYS HB3 H 1.760 0.03 2 1055 134 LYS HB2 H 1.420 0.03 2 1056 134 LYS CG C 24.994 0.3 1 1057 134 LYS CD C 29.315 0.3 1 1058 134 LYS C C 176.555 0.3 1 1059 135 SER N N 117.521 0.3 1 1060 135 SER H H 8.368 0.03 1 1061 135 SER CA C 58.660 0.3 1 1062 135 SER HA H 4.785 0.03 1 1063 135 SER CB C 64.194 0.3 1 1064 135 SER HB2 H 3.888 0.03 2 1065 137 SER N N 117.521 0.3 1 1066 137 SER H H 8.368 0.03 1 1067 137 SER CA C 58.660 0.3 1 1068 137 SER CB C 64.194 0.3 1 1069 137 SER C C 174.178 0.3 1 1070 138 ILE N N 122.730 0.3 1 1071 138 ILE H H 8.124 0.03 1 1072 138 ILE CA C 61.775 0.3 1 1073 138 ILE HA H 4.202 0.03 1 1074 138 ILE CB C 38.924 0.3 1 1075 138 ILE HB H 1.900 0.03 1 1076 138 ILE CG1 C 27.251 0.3 2 1077 138 ILE HG13 H 1.455 0.03 1 1078 138 ILE HG12 H 1.188 0.03 1 1079 138 ILE HD1 H 45.356 0.03 1 1080 138 ILE CG2 C 17.543 0.3 1 1081 138 ILE HG2 H 0.903 0.03 1 1082 138 ILE C C 175.258 0.3 1 1083 139 ILE N N 129.064 0.3 1 1084 139 ILE H H 7.683 0.03 1 1085 139 ILE CA C 63.076 0.3 1 1086 139 ILE HA H 4.209 0.03 1 1087 139 ILE CB C 39.959 0.3 1 1088 139 ILE HB H 1.816 0.03 1 stop_ save_