REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pve_1_C DATA FIRST_RESID 201 DATA SEQUENCE MKKYTCKICG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP ICGAPKSEFE DATA SEQUENCE EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 M HA 0.000 4.557 4.480 0.129 0.000 0.227 201 M C 0.000 176.364 176.300 0.106 0.000 1.140 201 M CA 0.000 55.364 55.300 0.106 0.000 0.988 201 M CB 0.000 32.667 32.600 0.112 0.000 1.302 202 K N 1.946 122.445 120.400 0.165 0.000 2.095 202 K HA 0.386 4.715 4.320 0.015 0.000 0.252 202 K C -0.999 175.683 176.600 0.138 0.000 0.977 202 K CA -1.817 54.511 56.287 0.068 0.000 0.900 202 K CB 1.149 33.614 32.500 -0.057 0.000 1.060 202 K HN 0.414 8.810 8.250 0.243 0.000 0.449 203 K N -0.521 119.859 120.400 -0.033 0.000 2.185 203 K HA 0.436 4.990 4.320 0.162 -0.136 0.271 203 K C -0.037 176.425 176.600 -0.230 0.000 1.013 203 K CA -0.174 56.111 56.287 -0.003 0.000 0.943 203 K CB 1.204 33.667 32.500 -0.062 0.000 0.998 203 K HN 0.148 8.347 8.250 -0.084 0.000 0.468 204 Y N 0.985 121.274 120.300 -0.018 0.000 2.570 204 Y HA 0.622 5.221 4.550 -0.127 -0.126 0.345 204 Y C -0.743 175.189 175.900 0.053 0.000 1.014 204 Y CA -1.122 56.907 58.100 -0.119 0.000 1.063 204 Y CB 4.371 42.420 38.460 -0.684 0.000 1.272 204 Y HN 0.077 8.547 8.280 0.316 0.000 0.477 205 T N 1.070 115.710 114.554 0.144 0.000 2.909 205 T HA 0.618 5.223 4.350 0.103 -0.193 0.299 205 T C -1.879 172.615 174.700 -0.343 0.000 1.073 205 T CA -1.727 60.378 62.100 0.009 0.000 0.999 205 T CB 2.284 71.114 68.868 -0.063 0.000 1.098 205 T HN 0.684 8.984 8.240 0.099 0.000 0.477 206 C N 7.876 126.794 119.300 -0.638 0.000 2.627 206 C HA -0.050 3.309 4.460 -1.834 0.000 0.404 206 C C 1.181 175.927 174.990 -0.407 0.000 1.340 206 C CA -0.623 57.778 59.018 -1.028 0.000 1.758 206 C CB -0.345 27.040 27.740 -0.591 0.000 2.501 206 C HN 0.646 8.702 8.230 -0.289 0.000 0.588 207 K N 9.416 129.624 120.400 -0.320 0.000 2.439 207 K HA -0.149 4.098 4.320 -0.123 0.000 0.197 207 K C 0.288 176.828 176.600 -0.099 0.000 1.041 207 K CA 2.394 58.596 56.287 -0.143 0.000 0.970 207 K CB 0.090 32.544 32.500 -0.078 0.000 0.773 207 K HN 0.555 8.571 8.250 -0.389 0.000 0.479 208 I N -1.693 118.809 120.570 -0.112 0.000 2.385 208 I HA -0.104 4.039 4.170 -0.045 0.000 0.244 208 I C 1.503 177.591 176.117 -0.047 0.000 1.089 208 I CA 1.184 62.447 61.300 -0.061 0.000 1.410 208 I CB -0.128 37.845 38.000 -0.046 0.000 1.117 208 I HN -0.304 7.755 8.210 -0.165 0.052 0.429 209 C N -3.950 115.321 119.300 -0.050 0.000 3.188 209 C HA 0.433 4.888 4.460 -0.009 0.000 0.315 209 C C 1.161 176.156 174.990 0.009 0.000 1.285 209 C CA -0.797 58.216 59.018 -0.009 0.000 1.729 209 C CB 3.381 31.130 27.740 0.014 0.000 2.257 209 C HN -0.197 7.986 8.230 -0.079 0.000 0.645 210 G N 1.284 110.076 108.800 -0.014 0.000 2.175 210 G HA2 -0.382 3.615 3.960 -0.037 0.000 0.244 210 G HA3 -0.382 3.581 3.960 0.004 0.000 0.244 210 G C -1.001 173.933 174.900 0.056 0.000 0.982 210 G CA -0.206 44.893 45.100 -0.002 0.000 0.641 210 G HN -0.251 8.005 8.290 -0.056 0.000 0.527 211 Y N 2.886 123.187 120.300 0.002 0.000 2.903 211 Y HA -0.340 4.265 4.550 0.093 0.000 0.338 211 Y C -1.547 174.447 175.900 0.156 0.000 1.265 211 Y CA 0.905 59.064 58.100 0.098 0.000 1.532 211 Y CB 0.647 39.213 38.460 0.176 0.000 1.293 211 Y HN -0.810 7.531 8.280 0.206 0.062 0.609 212 I N 7.405 127.600 120.570 -0.625 0.000 2.355 212 I HA 0.171 4.406 4.170 -0.174 -0.169 0.288 212 I C -0.975 174.738 176.117 -0.673 0.000 0.999 212 I CA -1.301 59.734 61.300 -0.441 0.000 1.163 212 I CB 1.042 38.898 38.000 -0.239 0.000 1.316 212 I HN 0.052 7.844 8.210 -0.696 0.000 0.454 213 Y N 9.880 130.063 120.300 -0.195 0.000 2.480 213 Y HA -0.093 4.505 4.550 0.080 0.000 0.341 213 Y C -2.233 173.700 175.900 0.054 0.000 1.031 213 Y CA -0.200 57.956 58.100 0.094 0.000 1.295 213 Y CB 1.146 39.845 38.460 0.399 0.000 1.162 213 Y HN 0.448 8.886 8.280 0.262 0.000 0.523 214 N N 8.946 127.304 118.700 -0.571 0.000 2.457 214 N HA 0.361 4.944 4.740 -0.261 0.000 0.250 214 N C -1.295 173.799 175.510 -0.693 0.000 0.982 214 N CA -4.356 48.439 53.050 -0.425 0.000 0.941 214 N CB 1.242 39.585 38.487 -0.239 0.000 1.120 214 N HN 0.168 8.215 8.380 -0.555 0.000 0.505 215 P HA -0.171 4.069 4.420 -0.299 0.000 0.218 215 P C 1.239 178.461 177.300 -0.131 0.000 1.148 215 P CA 2.024 65.001 63.100 -0.205 0.000 0.822 215 P CB 0.671 32.440 31.700 0.116 0.000 0.784 216 E N -2.163 117.969 120.200 -0.113 0.000 2.110 216 E HA -0.303 4.026 4.350 -0.035 0.000 0.193 216 E C 1.271 177.830 176.600 -0.068 0.000 0.988 216 E CA 2.586 58.948 56.400 -0.063 0.000 0.804 216 E CB -0.990 28.682 29.700 -0.047 0.000 0.745 216 E HN -0.368 8.128 8.360 -0.123 -0.210 0.458 217 D N -2.221 118.109 120.400 -0.117 0.000 2.213 217 D HA -0.038 4.582 4.640 -0.033 0.000 0.205 217 D C 0.879 177.157 176.300 -0.037 0.000 0.961 217 D CA 0.175 54.133 54.000 -0.069 0.000 0.853 217 D CB 0.439 41.198 40.800 -0.068 0.000 0.967 217 D HN -0.571 7.678 8.370 -0.173 0.017 0.496 218 G N -0.398 108.340 108.800 -0.103 0.000 2.575 218 G HA2 -0.420 3.642 3.960 0.171 0.000 0.267 218 G HA3 -0.420 3.601 3.960 0.102 0.000 0.267 218 G C -1.707 173.330 174.900 0.229 0.000 1.264 218 G CA -0.009 45.141 45.100 0.083 0.000 0.935 218 G HN -0.440 7.703 8.290 -0.245 0.000 0.568 219 D N -0.351 120.216 120.400 0.279 0.000 2.846 219 D HA 0.507 5.324 4.640 0.294 0.000 0.279 219 D C -1.019 175.405 176.300 0.207 0.000 1.222 219 D CA -2.030 52.162 54.000 0.320 0.000 0.769 219 D CB 0.255 41.391 40.800 0.560 0.000 1.299 219 D HN -0.316 8.187 8.370 0.222 0.000 0.537 220 P HA -0.007 4.572 4.420 0.083 -0.110 0.221 220 P C 0.891 178.242 177.300 0.085 0.000 1.150 220 P CA 1.639 64.794 63.100 0.092 0.000 0.800 220 P CB 0.402 32.141 31.700 0.066 0.000 0.787 221 D N -0.985 119.470 120.400 0.092 0.000 2.263 221 D HA -0.155 4.519 4.640 0.055 0.000 0.208 221 D C 0.675 177.019 176.300 0.073 0.000 0.971 221 D CA 2.258 56.300 54.000 0.070 0.000 0.867 221 D CB -0.689 40.148 40.800 0.062 0.000 0.929 221 D HN 0.474 8.882 8.370 0.105 0.024 0.492 222 N N -3.086 115.682 118.700 0.113 0.000 2.275 222 N HA 0.191 4.980 4.740 0.082 0.000 0.236 222 N C -0.141 175.448 175.510 0.132 0.000 1.154 222 N CA -0.491 52.633 53.050 0.124 0.000 0.866 222 N CB 0.564 39.149 38.487 0.164 0.000 1.093 222 N HN -0.625 7.796 8.380 0.142 0.044 0.515 223 G N -1.568 107.286 108.800 0.089 0.000 2.157 223 G HA2 -0.318 3.666 3.960 0.040 0.000 0.248 223 G HA3 -0.318 3.670 3.960 0.047 0.000 0.248 223 G C -0.572 174.346 174.900 0.030 0.000 0.979 223 G CA 0.169 45.301 45.100 0.053 0.000 0.650 223 G HN -0.328 7.829 8.290 0.086 0.185 0.529 224 V N 2.607 122.549 119.914 0.046 0.000 2.318 224 V HA 0.056 4.135 4.120 -0.068 0.000 0.271 224 V C -1.022 175.091 176.094 0.032 0.000 1.030 224 V CA -1.550 60.738 62.300 -0.019 0.000 0.844 224 V CB -0.858 30.898 31.823 -0.112 0.000 1.015 224 V HN -0.548 7.653 8.190 0.095 0.046 0.460 225 N N 9.216 127.922 118.700 0.010 0.000 2.508 225 N HA 0.118 4.878 4.740 0.033 0.000 0.264 225 N C -1.843 173.690 175.510 0.038 0.000 1.216 225 N CA -1.920 51.145 53.050 0.024 0.000 0.943 225 N CB -0.437 38.054 38.487 0.008 0.000 1.113 225 N HN 0.072 8.443 8.380 -0.014 0.000 0.447 226 P HA -0.401 4.033 4.420 0.019 -0.002 0.265 226 P C 0.644 177.955 177.300 0.017 0.000 1.187 226 P CA 1.305 64.418 63.100 0.021 0.000 0.766 226 P CB -0.005 31.703 31.700 0.013 0.000 0.820 227 G N 3.118 111.928 108.800 0.017 0.000 2.175 227 G HA2 -0.408 3.562 3.960 0.017 0.000 0.244 227 G HA3 -0.408 3.560 3.960 0.014 0.000 0.244 227 G C -0.399 174.523 174.900 0.036 0.000 0.982 227 G CA -0.080 45.032 45.100 0.021 0.000 0.641 227 G HN 0.526 8.820 8.290 0.007 0.000 0.527 228 T N 5.100 119.688 114.554 0.057 0.000 2.761 228 T HA -0.063 4.286 4.350 -0.001 0.000 0.296 228 T C -0.975 173.778 174.700 0.089 0.000 0.934 228 T CA 1.042 63.162 62.100 0.033 0.000 1.091 228 T CB 0.100 68.954 68.868 -0.022 0.000 0.896 228 T HN -0.598 7.625 8.240 0.070 0.059 0.515 229 D N 8.068 128.488 120.400 0.033 0.000 2.443 229 D HA -0.075 4.656 4.640 0.151 0.000 0.239 229 D C 0.893 177.146 176.300 -0.078 0.000 1.136 229 D CA -0.346 53.688 54.000 0.056 0.000 0.879 229 D CB 1.256 42.073 40.800 0.029 0.000 1.195 229 D HN 0.330 8.704 8.370 0.007 0.000 0.443 230 F N 8.212 128.004 119.950 -0.264 0.000 2.120 230 F HA -0.446 3.572 4.527 -0.848 0.000 0.300 230 F C 1.265 176.731 175.800 -0.558 0.000 1.095 230 F CA 4.759 62.358 58.000 -0.669 0.000 1.249 230 F CB 0.574 38.891 39.000 -1.139 0.000 0.995 230 F HN 0.686 9.078 8.300 0.153 0.000 0.480 231 K N -2.607 117.608 120.400 -0.310 0.000 2.152 231 K HA -0.373 3.780 4.320 -0.278 0.000 0.206 231 K C 0.697 177.112 176.600 -0.309 0.000 1.048 231 K CA 2.594 58.721 56.287 -0.267 0.000 0.933 231 K CB -0.554 31.884 32.500 -0.102 0.000 0.721 231 K HN 0.127 8.259 8.250 -0.175 0.012 0.447 232 D N -3.235 116.992 120.400 -0.289 0.000 2.340 232 D HA -0.051 4.467 4.640 -0.204 0.000 0.220 232 D C 0.438 176.545 176.300 -0.321 0.000 1.039 232 D CA 0.324 54.179 54.000 -0.243 0.000 0.866 232 D CB 0.061 40.767 40.800 -0.157 0.000 0.913 232 D HN -0.542 7.632 8.370 -0.270 0.034 0.523 233 I N 2.342 122.595 120.570 -0.527 0.000 2.710 233 I HA -0.118 3.750 4.170 -0.504 0.000 0.286 233 I C -1.733 174.119 176.117 -0.441 0.000 1.181 233 I CA -0.875 60.053 61.300 -0.621 0.000 1.430 233 I CB -0.270 37.033 38.000 -1.162 0.000 1.367 233 I HN -0.789 6.891 8.210 -0.628 0.153 0.577 234 P HA -0.057 4.272 4.420 -0.151 0.000 0.265 234 P C -0.817 176.399 177.300 -0.141 0.000 1.187 234 P CA 0.513 63.516 63.100 -0.162 0.000 0.766 234 P CB 0.542 32.192 31.700 -0.084 0.000 0.820 235 D N -0.032 120.302 120.400 -0.109 0.000 2.352 235 D HA -0.151 4.414 4.640 -0.126 0.000 0.232 235 D C -0.222 176.068 176.300 -0.017 0.000 1.055 235 D CA 1.263 55.212 54.000 -0.084 0.000 0.891 235 D CB -0.065 40.691 40.800 -0.074 0.000 0.897 235 D HN 0.311 8.622 8.370 -0.098 0.000 0.529 236 D N -3.981 116.422 120.400 0.005 0.000 2.369 236 D HA -0.073 4.577 4.640 0.017 0.000 0.211 236 D C 0.028 176.364 176.300 0.060 0.000 1.077 236 D CA -1.432 52.581 54.000 0.023 0.000 0.842 236 D CB -0.520 40.283 40.800 0.006 0.000 0.947 236 D HN -0.397 7.895 8.370 -0.005 0.075 0.509 237 W N 1.759 122.970 121.300 -0.149 0.000 2.148 237 W HA -0.057 4.529 4.660 -0.123 0.000 0.347 237 W C -1.424 175.021 176.519 -0.123 0.000 1.288 237 W CA 1.724 58.974 57.345 -0.159 0.000 1.252 237 W CB 0.890 30.194 29.460 -0.261 0.000 1.156 237 W HN -0.538 7.692 8.180 0.174 0.054 0.580 238 V N -0.759 118.685 119.914 -0.784 0.000 3.074 238 V HA 0.335 4.281 4.120 -0.466 -0.106 0.314 238 V C -1.502 173.791 176.094 -1.336 0.000 1.117 238 V CA -3.581 58.275 62.300 -0.741 0.000 1.014 238 V CB 2.587 34.194 31.823 -0.361 0.000 1.057 238 V HN -0.281 7.332 8.190 -0.962 0.000 0.438 239 C N 3.848 122.769 119.300 -0.632 0.000 2.590 239 C HA 0.078 4.253 4.460 -0.475 0.000 0.411 239 C C 1.126 175.815 174.990 -0.502 0.000 1.420 239 C CA -1.631 57.147 59.018 -0.400 0.000 1.643 239 C CB -0.129 27.657 27.740 0.077 0.000 2.528 239 C HN 0.291 8.351 8.230 -0.283 0.000 0.606 240 P HA 0.008 4.221 4.420 -0.345 0.000 0.233 240 P C -1.027 176.090 177.300 -0.305 0.000 1.167 240 P CA 1.539 64.397 63.100 -0.402 0.000 0.770 240 P CB -0.144 31.367 31.700 -0.314 0.000 0.837 241 I N -1.278 119.094 120.570 -0.329 0.000 2.364 241 I HA -0.059 4.038 4.170 -0.121 0.000 0.241 241 I C 1.310 177.366 176.117 -0.101 0.000 1.082 241 I CA 1.060 62.267 61.300 -0.153 0.000 1.401 241 I CB -0.354 37.607 38.000 -0.065 0.000 1.126 241 I HN -0.140 7.758 8.210 -0.441 0.048 0.429 242 C N -3.703 115.541 119.300 -0.093 0.000 3.230 242 C HA 0.431 4.860 4.460 -0.052 0.000 0.300 242 C C 1.129 176.077 174.990 -0.070 0.000 1.292 242 C CA -0.830 58.153 59.018 -0.060 0.000 1.707 242 C CB 3.126 30.847 27.740 -0.032 0.000 2.181 242 C HN -0.153 8.012 8.230 -0.108 0.000 0.655 243 G N 2.132 110.866 108.800 -0.110 0.000 2.176 243 G HA2 -0.403 3.528 3.960 -0.166 0.000 0.253 243 G HA3 -0.403 3.501 3.960 -0.093 0.000 0.253 243 G C -0.786 174.070 174.900 -0.072 0.000 0.979 243 G CA 0.020 45.051 45.100 -0.115 0.000 0.641 243 G HN -0.117 8.088 8.290 -0.142 0.000 0.530 244 A N 2.413 125.220 122.820 -0.023 0.000 2.507 244 A HA 0.103 4.436 4.320 0.022 0.000 0.235 244 A C -1.929 175.708 177.584 0.089 0.000 1.070 244 A CA -1.104 50.956 52.037 0.039 0.000 0.768 244 A CB -0.457 18.577 19.000 0.057 0.000 1.011 244 A HN -0.712 7.365 8.150 -0.026 0.058 0.502 245 P HA -0.015 4.444 4.420 0.065 0.000 0.272 245 P C 0.695 178.177 177.300 0.302 0.000 1.223 245 P CA -0.695 62.482 63.100 0.129 0.000 0.784 245 P CB 0.932 32.693 31.700 0.102 0.000 0.923 246 K N 2.617 123.172 120.400 0.257 0.000 2.113 246 K HA -0.447 4.125 4.320 0.420 0.000 0.208 246 K C 1.798 178.667 176.600 0.449 0.000 1.047 246 K CA 4.023 60.523 56.287 0.355 0.000 0.928 246 K CB -0.349 32.242 32.500 0.153 0.000 0.716 246 K HN -0.263 8.084 8.250 0.161 0.000 0.446 247 S N -4.603 111.267 115.700 0.284 0.000 2.500 247 S HA -0.235 4.380 4.470 0.241 0.000 0.239 247 S C 1.035 175.796 174.600 0.268 0.000 0.989 247 S CA 2.270 60.614 58.200 0.240 0.000 0.951 247 S CB -1.097 62.189 63.200 0.143 0.000 0.759 247 S HN 0.246 8.662 8.310 0.217 0.025 0.523 248 E N 0.356 120.751 120.200 0.325 0.000 2.419 248 E HA 0.135 4.579 4.350 0.157 0.000 0.190 248 E C -1.012 175.704 176.600 0.194 0.000 1.040 248 E CA -0.939 55.591 56.400 0.216 0.000 0.900 248 E CB -0.052 29.721 29.700 0.123 0.000 1.054 248 E HN -0.526 7.896 8.360 0.384 0.169 0.462 249 F N -0.771 119.311 119.950 0.219 0.000 2.450 249 F HA 0.456 5.260 4.527 0.165 -0.178 0.328 249 F C -0.297 175.586 175.800 0.138 0.000 1.068 249 F CA -0.927 57.190 58.000 0.194 0.000 1.007 249 F CB 2.988 42.147 39.000 0.264 0.000 1.251 249 F HN -0.620 8.009 8.300 0.683 0.081 0.492 250 E N -1.625 118.701 120.200 0.209 0.000 2.390 250 E HA 0.324 4.798 4.350 0.207 0.000 0.277 250 E C -2.220 174.384 176.600 0.006 0.000 0.939 250 E CA -2.273 54.209 56.400 0.137 0.000 0.769 250 E CB 3.180 32.905 29.700 0.041 0.000 1.251 250 E HN 0.357 8.809 8.360 0.154 0.000 0.450 251 E N 2.554 122.654 120.200 -0.167 0.000 2.413 251 E HA -0.238 3.441 4.350 -1.308 -0.113 0.263 251 E C 0.083 176.466 176.600 -0.362 0.000 1.015 251 E CA 0.590 56.591 56.400 -0.666 0.000 0.916 251 E CB 0.608 29.991 29.700 -0.529 0.000 0.947 251 E HN 0.337 8.681 8.360 -0.026 0.000 0.440 252 V N 0.000 119.688 119.914 -0.377 0.000 2.409 252 V HA 0.000 4.024 4.120 -0.160 0.000 0.244 252 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 252 V CB 0.000 31.721 31.823 -0.170 0.000 1.184 252 V HN 0.000 7.880 8.190 -0.517 0.000 0.556