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 2pnx_1_C DATA FIRST_RESID 194 DATA SEQUENCE NEPTYCLCHQ VSYGEMIGCD NPDCSIEWFH FACVGLTTKP RGKWFCPRCS DATA SEQUENCE Q 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 194 N HA 0.000 nan 4.740 nan 0.000 0.220 194 N C 0.000 175.509 175.510 -0.002 0.000 1.280 194 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 194 N CB 0.000 38.489 38.487 0.002 0.000 1.341 195 E N 2.275 122.481 120.200 0.009 0.000 2.414 195 E HA 0.196 4.546 4.350 0.001 0.000 0.263 195 E C -2.059 174.539 176.600 -0.003 0.000 1.000 195 E CA -1.272 55.138 56.400 0.018 0.000 0.914 195 E CB 0.628 30.354 29.700 0.042 0.000 0.948 195 E HN 0.216 nan 8.360 nan 0.000 0.444 196 P HA 0.040 nan 4.420 nan 0.000 0.270 196 P C -0.961 176.208 177.300 -0.218 0.000 1.223 196 P CA -0.149 62.849 63.100 -0.169 0.000 0.785 196 P CB 0.773 32.329 31.700 -0.240 0.000 0.923 197 T N -1.478 112.864 114.554 -0.353 0.000 2.932 197 T HA 0.740 5.090 4.350 0.001 0.000 0.289 197 T C -0.894 173.514 174.700 -0.487 0.000 1.039 197 T CA -0.492 61.492 62.100 -0.192 0.000 1.024 197 T CB 0.892 69.764 68.868 0.007 0.000 1.090 197 T HN 0.268 nan 8.240 nan 0.000 0.496 198 Y N -1.135 119.154 120.300 -0.019 0.000 2.889 198 Y HA 0.666 5.217 4.550 0.001 0.000 0.317 198 Y C 0.823 176.584 175.900 -0.233 0.000 1.414 198 Y CA -1.126 56.894 58.100 -0.134 0.000 1.091 198 Y CB 0.441 38.789 38.460 -0.187 0.000 1.358 198 Y HN 1.274 nan 8.280 nan 0.000 0.487 199 C N -0.156 119.004 119.300 -0.233 0.000 0.168 199 C HA -0.253 4.207 4.460 0.001 0.000 0.017 199 C C 1.616 176.406 174.990 -0.333 0.000 0.171 199 C CA -0.068 58.737 59.018 -0.355 0.000 0.499 199 C CB -1.143 26.561 27.740 -0.060 0.000 3.212 199 C HN 0.850 nan 8.230 nan 0.000 1.118 200 L N 1.462 122.637 121.223 -0.079 0.000 2.395 200 L HA -0.013 4.328 4.340 0.001 0.000 0.218 200 L C 2.219 178.998 176.870 -0.152 0.000 1.130 200 L CA 1.623 56.412 54.840 -0.085 0.000 0.826 200 L CB -0.504 41.657 42.059 0.170 0.000 0.941 200 L HN 0.955 nan 8.230 nan 0.000 0.451 201 C N -3.142 116.139 119.300 -0.033 0.000 2.673 201 C HA 0.147 4.608 4.460 0.001 0.000 0.264 201 C C 1.150 176.223 174.990 0.139 0.000 1.304 201 C CA -0.504 58.574 59.018 0.099 0.000 1.727 201 C CB -0.873 26.973 27.740 0.176 0.000 1.932 201 C HN 0.602 nan 8.230 nan 0.000 0.563 202 H N 0.689 119.843 119.070 0.139 0.000 2.770 202 H HA -0.098 4.459 4.556 0.001 0.000 0.309 202 H C -0.298 175.104 175.328 0.123 0.000 1.206 202 H CA 1.532 57.636 56.048 0.093 0.000 1.147 202 H CB -1.630 28.165 29.762 0.055 0.000 1.422 202 H HN 0.679 nan 8.280 nan 0.000 0.420 203 Q N -0.090 119.870 119.800 0.266 0.000 2.378 203 Q HA 0.541 4.881 4.340 0.001 0.000 0.276 203 Q C 1.162 177.363 176.000 0.336 0.000 1.083 203 Q CA -0.648 55.322 55.803 0.279 0.000 0.856 203 Q CB 2.140 31.052 28.738 0.291 0.000 1.383 203 Q HN 0.184 nan 8.270 nan 0.000 0.458 204 V N -1.113 118.981 119.914 0.301 0.000 3.376 204 V HA 0.292 4.412 4.120 0.001 0.000 0.303 204 V C 0.303 176.641 176.094 0.407 0.000 1.100 204 V CA -0.625 61.861 62.300 0.309 0.000 1.126 204 V CB 0.288 32.240 31.823 0.214 0.000 1.085 204 V HN 0.663 nan 8.190 nan 0.000 0.480 205 S N 2.576 118.437 115.700 0.270 0.000 2.572 205 S HA 0.559 5.029 4.470 0.001 0.000 0.279 205 S C -0.510 174.196 174.600 0.177 0.000 1.341 205 S CA 0.184 58.416 58.200 0.052 0.000 1.043 205 S CB 0.011 63.103 63.200 -0.180 0.000 0.887 205 S HN 1.375 nan 8.310 nan 0.000 0.516 206 Y N -1.742 118.635 120.300 0.129 0.000 2.638 206 Y HA 0.562 5.113 4.550 0.001 0.000 0.334 206 Y C -0.021 175.902 175.900 0.038 0.000 1.182 206 Y CA -0.811 57.317 58.100 0.048 0.000 1.102 206 Y CB 0.063 38.532 38.460 0.016 0.000 1.343 206 Y HN 1.091 nan 8.280 nan 0.000 0.463 207 G N 1.407 110.334 108.800 0.210 0.000 2.578 207 G HA2 -0.256 3.705 3.960 0.001 0.000 0.275 207 G HA3 -0.256 3.705 3.960 0.001 0.000 0.275 207 G C -0.555 174.249 174.900 -0.161 0.000 1.271 207 G CA 0.289 45.425 45.100 0.060 0.000 0.941 207 G HN 1.116 nan 8.290 nan 0.000 0.564 208 E N -0.117 119.876 120.200 -0.346 0.000 2.283 208 E HA 0.600 4.950 4.350 0.001 0.000 0.278 208 E C 0.455 176.634 176.600 -0.702 0.000 1.027 208 E CA -0.235 55.744 56.400 -0.703 0.000 0.843 208 E CB 0.401 29.334 29.700 -1.277 0.000 1.062 208 E HN 0.425 nan 8.360 nan 0.000 0.401 209 M N 3.679 123.023 119.600 -0.426 0.000 2.644 209 M HA 0.505 4.986 4.480 0.001 0.000 0.304 209 M C -0.803 175.643 176.300 0.244 0.000 1.215 209 M CA -0.890 54.366 55.300 -0.073 0.000 0.871 209 M CB 2.211 34.704 32.600 -0.178 0.000 1.740 209 M HN 0.501 nan 8.290 nan 0.000 0.464 210 I N 0.189 120.955 120.570 0.328 0.000 2.689 210 I HA 0.761 4.931 4.170 0.001 0.000 0.299 210 I C -0.542 175.563 176.117 -0.019 0.000 1.059 210 I CA -0.455 60.919 61.300 0.123 0.000 1.055 210 I CB 2.035 39.803 38.000 -0.387 0.000 1.243 210 I HN 0.760 nan 8.210 nan 0.000 0.425 211 G N 5.296 113.854 108.800 -0.403 0.000 2.356 211 G HA2 0.375 4.336 3.960 0.001 0.000 0.322 211 G HA3 0.375 4.336 3.960 0.001 0.000 0.322 211 G C -0.826 173.981 174.900 -0.156 0.000 1.125 211 G CA -0.391 44.219 45.100 -0.816 0.000 0.885 211 G HN 0.752 nan 8.290 nan 0.000 0.467 212 C N 2.174 121.503 119.300 0.049 0.000 2.653 212 C HA 0.185 4.645 4.460 0.001 0.000 0.421 212 C C 1.110 175.970 174.990 -0.216 0.000 1.334 212 C CA -0.406 58.635 59.018 0.038 0.000 1.885 212 C CB -0.023 27.765 27.740 0.080 0.000 2.645 212 C HN 0.770 nan 8.230 nan 0.000 0.601 213 D N 2.580 122.668 120.400 -0.519 0.000 2.324 213 D HA 0.028 4.668 4.640 0.001 0.000 0.235 213 D C 0.147 176.277 176.300 -0.285 0.000 1.095 213 D CA 0.616 54.278 54.000 -0.562 0.000 0.871 213 D CB -0.192 40.079 40.800 -0.882 0.000 0.906 213 D HN 0.648 nan 8.370 nan 0.000 0.522 214 N N 1.081 119.740 118.700 -0.068 0.000 2.462 214 N HA 0.119 4.860 4.740 0.001 0.000 0.242 214 N C -1.946 173.598 175.510 0.057 0.000 1.010 214 N CA -1.818 51.339 53.050 0.178 0.000 0.939 214 N CB 1.716 40.351 38.487 0.246 0.000 1.127 214 N HN -0.247 nan 8.380 nan 0.000 0.509 215 P HA -0.095 nan 4.420 nan 0.000 0.218 215 P C -0.193 177.126 177.300 0.032 0.000 1.146 215 P CA 1.183 64.298 63.100 0.025 0.000 0.813 215 P CB 0.296 32.014 31.700 0.029 0.000 0.778 216 D N -2.132 118.293 120.400 0.043 0.000 2.325 216 D HA 0.012 4.652 4.640 0.001 0.000 0.225 216 D C 0.297 176.626 176.300 0.049 0.000 1.096 216 D CA -0.055 53.969 54.000 0.040 0.000 0.844 216 D CB -0.776 40.044 40.800 0.034 0.000 0.925 216 D HN 0.132 nan 8.370 nan 0.000 0.513 217 C N 2.155 121.490 119.300 0.058 0.000 2.611 217 C HA 0.028 4.489 4.460 0.001 0.000 0.416 217 C C 2.337 177.374 174.990 0.078 0.000 1.366 217 C CA 0.240 59.308 59.018 0.083 0.000 1.761 217 C CB -0.161 27.644 27.740 0.109 0.000 2.619 217 C HN 0.394 nan 8.230 nan 0.000 0.606 218 S N 4.652 120.405 115.700 0.088 0.000 2.470 218 S HA -0.022 4.449 4.470 0.001 0.000 0.225 218 S C 1.369 176.007 174.600 0.062 0.000 1.006 218 S CA 0.720 58.963 58.200 0.073 0.000 0.934 218 S CB -0.076 63.168 63.200 0.073 0.000 0.778 218 S HN 0.768 nan 8.310 nan 0.000 0.517 219 I N 0.979 121.588 120.570 0.065 0.000 2.947 219 I HA 0.189 4.360 4.170 0.001 0.000 0.263 219 I C 1.970 178.018 176.117 -0.116 0.000 1.130 219 I CA 1.326 62.575 61.300 -0.084 0.000 1.448 219 I CB -1.192 36.640 38.000 -0.281 0.000 1.222 219 I HN 0.472 nan 8.210 nan 0.000 0.453 220 E N -0.156 120.042 120.200 -0.003 0.000 4.724 220 E HA -0.300 4.051 4.350 0.001 0.000 0.169 220 E C -0.368 176.103 176.600 -0.214 0.000 1.223 220 E CA 1.622 57.993 56.400 -0.049 0.000 2.386 220 E CB -1.198 28.443 29.700 -0.098 0.000 1.790 220 E HN 0.367 nan 8.360 nan 0.000 0.449 221 W N -0.056 121.128 121.300 -0.192 0.000 2.529 221 W HA 0.669 5.329 4.660 0.000 0.000 0.321 221 W C -0.610 175.565 176.519 -0.573 0.000 1.047 221 W CA -0.713 56.503 57.345 -0.215 0.000 1.216 221 W CB 0.968 30.228 29.460 -0.334 0.000 1.357 221 W HN 0.027 nan 8.180 nan 0.000 0.489 222 F N 0.624 120.633 119.950 0.099 0.000 2.576 222 F HA 0.358 4.885 4.527 0.001 0.000 0.313 222 F C -0.012 175.716 175.800 -0.121 0.000 1.078 222 F CA -1.553 56.439 58.000 -0.013 0.000 0.921 222 F CB 1.191 40.267 39.000 0.128 0.000 1.232 222 F HN 0.207 nan 8.300 nan 0.000 0.459 223 H N 1.653 120.811 119.070 0.146 0.000 2.652 223 H HA 0.196 4.752 4.556 0.001 0.000 0.349 223 H C 0.812 176.266 175.328 0.211 0.000 1.099 223 H CA -0.014 56.038 56.048 0.006 0.000 1.417 223 H CB 0.751 30.389 29.762 -0.207 0.000 1.457 223 H HN 0.652 nan 8.280 nan 0.000 0.568 224 F N 1.231 121.209 119.950 0.047 0.000 2.043 224 F HA -0.354 4.174 4.527 0.001 0.000 0.297 224 F C 2.551 178.381 175.800 0.049 0.000 1.118 224 F CA 0.843 58.837 58.000 -0.010 0.000 1.202 224 F CB -0.164 38.823 39.000 -0.021 0.000 0.965 224 F HN 0.706 nan 8.300 nan 0.000 0.482 225 A N -1.048 121.955 122.820 0.306 0.000 1.972 225 A HA -0.232 4.089 4.320 0.001 0.000 0.219 225 A C 2.052 179.746 177.584 0.185 0.000 1.169 225 A CA 1.690 53.851 52.037 0.205 0.000 0.635 225 A CB -1.459 17.659 19.000 0.196 0.000 0.810 225 A HN 0.560 nan 8.150 nan 0.000 0.446 226 C N -0.990 118.452 119.300 0.236 0.000 2.432 226 C HA 0.053 4.513 4.460 0.001 0.000 0.282 226 C C 1.960 177.075 174.990 0.208 0.000 1.388 226 C CA 1.024 60.182 59.018 0.233 0.000 1.777 226 C CB -1.167 26.761 27.740 0.313 0.000 1.882 226 C HN 0.637 nan 8.230 nan 0.000 0.520 227 V N -1.970 118.054 119.914 0.183 0.000 3.085 227 V HA 0.587 4.707 4.120 0.001 0.000 0.345 227 V C 1.118 177.268 176.094 0.094 0.000 1.397 227 V CA 0.439 62.831 62.300 0.153 0.000 1.165 227 V CB -0.895 31.050 31.823 0.205 0.000 1.153 227 V HN 0.467 nan 8.190 nan 0.000 0.495 228 G N 1.127 109.973 108.800 0.077 0.000 2.198 228 G HA2 -0.242 3.718 3.960 0.001 0.000 0.260 228 G HA3 -0.242 3.718 3.960 0.001 0.000 0.260 228 G C -0.190 174.703 174.900 -0.011 0.000 1.025 228 G CA 0.761 45.888 45.100 0.044 0.000 0.769 228 G HN 0.616 nan 8.290 nan 0.000 0.507 229 L N -0.664 120.516 121.223 -0.073 0.000 2.325 229 L HA 0.638 4.978 4.340 0.001 0.000 0.278 229 L C 1.302 178.124 176.870 -0.080 0.000 1.023 229 L CA -0.490 54.211 54.840 -0.231 0.000 0.811 229 L CB 1.954 43.594 42.059 -0.697 0.000 1.249 229 L HN 0.124 nan 8.230 nan 0.000 0.431 230 T N -1.295 113.230 114.554 -0.048 0.000 2.999 230 T HA 0.083 4.434 4.350 0.001 0.000 0.247 230 T C 0.440 175.236 174.700 0.160 0.000 1.012 230 T CA 0.374 62.531 62.100 0.096 0.000 1.048 230 T CB 0.534 69.437 68.868 0.057 0.000 1.020 230 T HN 0.760 nan 8.240 nan 0.000 0.478 231 T N 0.072 114.636 114.554 0.018 0.000 2.907 231 T HA 0.572 4.922 4.350 0.001 0.000 0.292 231 T C -0.753 173.884 174.700 -0.105 0.000 1.043 231 T CA -0.953 61.191 62.100 0.074 0.000 1.003 231 T CB 2.415 71.306 68.868 0.038 0.000 1.084 231 T HN 0.016 nan 8.240 nan 0.000 0.483 232 K N 2.644 123.083 120.400 0.064 0.000 2.447 232 K HA 0.219 4.540 4.320 0.001 0.000 0.281 232 K C -1.884 174.644 176.600 -0.121 0.000 1.031 232 K CA -1.182 55.076 56.287 -0.049 0.000 1.019 232 K CB 0.107 32.696 32.500 0.149 0.000 0.918 232 K HN 0.482 nan 8.250 nan 0.000 0.476 233 P HA 0.166 nan 4.420 nan 0.000 0.277 233 P C -1.127 176.147 177.300 -0.044 0.000 1.240 233 P CA -0.557 62.476 63.100 -0.111 0.000 0.798 233 P CB 1.041 32.670 31.700 -0.118 0.000 0.979 234 R N 0.984 121.478 120.500 -0.010 0.000 2.404 234 R HA 0.575 4.915 4.340 0.001 0.000 0.291 234 R C 0.554 176.866 176.300 0.021 0.000 1.025 234 R CA 1.162 57.265 56.100 0.005 0.000 0.991 234 R CB -0.116 30.189 30.300 0.008 0.000 1.053 234 R HN 0.925 nan 8.270 nan 0.000 0.479 235 G N 2.487 111.300 108.800 0.020 0.000 2.725 235 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 235 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 235 G C -1.107 173.812 174.900 0.033 0.000 1.357 235 G CA -0.430 44.687 45.100 0.029 0.000 0.866 235 G HN 0.639 nan 8.290 nan 0.000 0.548 236 K N -1.174 119.247 120.400 0.034 0.000 2.276 236 K HA 0.391 4.712 4.320 0.001 0.000 0.259 236 K C -0.514 176.108 176.600 0.036 0.000 1.001 236 K CA 0.429 56.707 56.287 -0.015 0.000 0.927 236 K CB 1.081 33.579 32.500 -0.004 0.000 0.969 236 K HN 0.634 nan 8.250 nan 0.000 0.490 237 W N 2.582 123.661 121.300 -0.369 0.000 3.274 237 W HA 0.401 5.062 4.660 0.001 0.000 0.327 237 W C -1.984 174.181 176.519 -0.590 0.000 1.172 237 W CA -0.653 56.508 57.345 -0.306 0.000 1.217 237 W CB 0.936 30.248 29.460 -0.246 0.000 1.376 237 W HN 0.342 nan 8.180 nan 0.000 0.507 238 F N 5.761 125.078 119.950 -1.055 0.000 2.520 238 F HA 0.437 4.964 4.527 0.001 0.000 0.322 238 F C 0.929 175.659 175.800 -1.782 0.000 1.103 238 F CA -0.972 56.394 58.000 -1.055 0.000 0.926 238 F CB 0.855 39.524 39.000 -0.551 0.000 1.154 238 F HN 0.564 nan 8.300 nan 0.000 0.453 239 C N 2.083 120.528 119.300 -1.425 0.000 2.705 239 C HA 0.290 4.751 4.460 0.001 0.000 0.365 239 C C -1.356 173.270 174.990 -0.606 0.000 1.353 239 C CA -0.988 57.261 59.018 -1.282 0.000 2.339 239 C CB 0.672 27.725 27.740 -1.145 0.000 2.576 239 C HN 0.707 nan 8.230 nan 0.000 0.716 240 P HA -0.095 nan 4.420 nan 0.000 0.218 240 P C 1.912 179.143 177.300 -0.114 0.000 1.148 240 P CA 1.602 64.594 63.100 -0.180 0.000 0.822 240 P CB -0.185 31.469 31.700 -0.076 0.000 0.784 241 R N -0.772 119.684 120.500 -0.073 0.000 2.092 241 R HA -0.086 4.255 4.340 0.001 0.000 0.231 241 R C 1.507 177.784 176.300 -0.038 0.000 1.119 241 R CA 1.649 57.746 56.100 -0.006 0.000 0.970 241 R CB -0.744 29.605 30.300 0.082 0.000 0.864 241 R HN 0.160 nan 8.270 nan 0.000 0.440 242 C N -0.324 118.930 119.300 -0.076 0.000 2.495 242 C HA 0.197 4.657 4.460 0.001 0.000 0.275 242 C C 2.462 177.367 174.990 -0.140 0.000 1.392 242 C CA 0.260 59.234 59.018 -0.074 0.000 1.766 242 C CB -0.128 27.605 27.740 -0.013 0.000 1.933 242 C HN 0.493 nan 8.230 nan 0.000 0.519 243 S N -0.549 115.047 115.700 -0.174 0.000 2.461 243 S HA 0.018 4.488 4.470 0.001 0.000 0.228 243 S C 0.624 175.141 174.600 -0.139 0.000 1.005 243 S CA 0.538 58.623 58.200 -0.192 0.000 0.942 243 S CB -0.162 62.914 63.200 -0.208 0.000 0.776 243 S HN 0.728 nan 8.310 nan 0.000 0.514 244 Q N 0.000 119.738 119.800 -0.104 0.000 2.315 244 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 244 Q CA 0.000 55.761 55.803 -0.071 0.000 1.022 244 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481