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 1htv_1_B DATA FIRST_RESID 201 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 201 F C 0.000 175.783 175.800 -0.028 0.000 0.967 201 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 201 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 202 V N 0.449 119.851 119.914 -0.854 0.000 3.427 202 V HA 0.496 4.617 4.120 0.001 0.000 0.311 202 V C 0.856 176.453 176.094 -0.829 0.000 1.473 202 V CA -0.192 61.663 62.300 -0.741 0.000 0.978 202 V CB 0.578 32.234 31.823 -0.278 0.000 1.101 202 V HN 0.774 nan 8.190 nan 0.000 0.481 203 N N 0.261 118.725 118.700 -0.392 0.000 2.112 203 N HA -0.258 4.482 4.740 0.001 0.000 0.200 203 N C 0.947 176.349 175.510 -0.180 0.000 1.011 203 N CA 2.378 55.278 53.050 -0.249 0.000 0.891 203 N CB -0.576 37.830 38.487 -0.135 0.000 1.060 203 N HN 0.818 nan 8.380 nan 0.000 0.478 204 Q N 0.494 120.250 119.800 -0.074 0.000 2.443 204 Q HA 0.072 4.413 4.340 0.001 0.000 0.232 204 Q C -0.628 175.422 176.000 0.083 0.000 1.026 204 Q CA 0.020 55.848 55.803 0.042 0.000 0.924 204 Q CB 0.522 29.313 28.738 0.087 0.000 1.256 204 Q HN 0.303 nan 8.270 nan 0.000 0.519 205 H N 0.413 119.526 119.070 0.072 0.000 2.690 205 H HA 0.381 4.937 4.556 0.001 0.000 0.365 205 H C -0.834 174.556 175.328 0.103 0.000 1.142 205 H CA 0.187 56.290 56.048 0.091 0.000 1.417 205 H CB 0.491 30.283 29.762 0.051 0.000 1.446 205 H HN 0.405 nan 8.280 nan 0.000 0.599 206 L N 2.468 123.825 121.223 0.223 0.000 2.446 206 L HA 0.379 4.720 4.340 0.001 0.000 0.268 206 L C -1.091 175.866 176.870 0.146 0.000 0.975 206 L CA -0.372 54.556 54.840 0.146 0.000 0.848 206 L CB 1.039 43.137 42.059 0.065 0.000 1.225 206 L HN 0.627 nan 8.230 nan 0.000 0.410 207 C N 1.454 120.846 119.300 0.154 0.000 2.848 207 C HA 0.897 5.358 4.460 0.001 0.000 0.317 207 C C 1.219 176.297 174.990 0.148 0.000 1.260 207 C CA 0.032 59.139 59.018 0.148 0.000 1.656 207 C CB 1.196 29.011 27.740 0.125 0.000 2.174 207 C HN 1.079 nan 8.230 nan 0.000 0.479 208 G N 1.672 110.543 108.800 0.119 0.000 2.634 208 G HA2 -0.364 3.596 3.960 0.001 0.000 0.309 208 G HA3 -0.364 3.596 3.960 0.001 0.000 0.309 208 G C 1.362 176.236 174.900 -0.043 0.000 1.265 208 G CA 1.120 46.253 45.100 0.054 0.000 0.998 208 G HN 1.419 nan 8.290 nan 0.000 0.551 209 S N -0.687 114.946 115.700 -0.113 0.000 2.402 209 S HA -0.205 4.266 4.470 0.001 0.000 0.233 209 S C 1.981 176.420 174.600 -0.268 0.000 1.030 209 S CA 2.129 60.191 58.200 -0.230 0.000 1.003 209 S CB -0.536 62.488 63.200 -0.292 0.000 0.813 209 S HN 0.650 nan 8.310 nan 0.000 0.477 210 H N 0.134 119.176 119.070 -0.048 0.000 2.423 210 H HA 0.004 4.561 4.556 0.001 0.000 0.297 210 H C 2.132 177.411 175.328 -0.081 0.000 1.075 210 H CA 1.492 57.512 56.048 -0.047 0.000 1.342 210 H CB -0.461 29.292 29.762 -0.015 0.000 1.395 210 H HN 0.389 nan 8.280 nan 0.000 0.530 211 L N 1.552 122.794 121.223 0.031 0.000 2.072 211 L HA -0.113 4.228 4.340 0.001 0.000 0.205 211 L C 2.556 179.339 176.870 -0.144 0.000 1.079 211 L CA 1.106 55.929 54.840 -0.028 0.000 0.752 211 L CB -0.690 41.416 42.059 0.079 0.000 0.906 211 L HN 0.127 nan 8.230 nan 0.000 0.436 212 V N -3.633 116.153 119.914 -0.215 0.000 2.548 212 V HA -0.091 4.030 4.120 0.001 0.000 0.249 212 V C 2.323 178.258 176.094 -0.266 0.000 1.055 212 V CA 1.388 63.492 62.300 -0.328 0.000 1.065 212 V CB -0.874 30.732 31.823 -0.362 0.000 0.681 212 V HN 0.387 nan 8.190 nan 0.000 0.462 213 E N 1.294 121.395 120.200 -0.164 0.000 2.107 213 E HA -0.019 4.332 4.350 0.001 0.000 0.191 213 E C 2.407 178.959 176.600 -0.079 0.000 0.982 213 E CA 1.586 57.945 56.400 -0.068 0.000 0.809 213 E CB -0.461 29.203 29.700 -0.058 0.000 0.756 213 E HN 0.697 nan 8.360 nan 0.000 0.459 214 A N 1.014 123.743 122.820 -0.151 0.000 1.930 214 A HA -0.141 4.179 4.320 0.001 0.000 0.217 214 A C 2.163 179.575 177.584 -0.287 0.000 1.175 214 A CA 0.891 52.799 52.037 -0.214 0.000 0.627 214 A CB -0.381 18.442 19.000 -0.295 0.000 0.815 214 A HN 0.157 nan 8.150 nan 0.000 0.443 215 L N -1.653 119.333 121.223 -0.396 0.000 2.056 215 L HA -0.094 4.246 4.340 0.001 0.000 0.207 215 L C 2.285 178.822 176.870 -0.555 0.000 1.078 215 L CA 1.977 56.450 54.840 -0.612 0.000 0.749 215 L CB -1.341 40.086 42.059 -1.055 0.000 0.901 215 L HN 0.625 nan 8.230 nan 0.000 0.433 216 Y N -1.153 118.809 120.300 -0.563 0.000 2.181 216 Y HA -0.307 4.244 4.550 0.001 0.000 0.288 216 Y C 2.464 178.322 175.900 -0.070 0.000 1.146 216 Y CA 1.484 59.505 58.100 -0.132 0.000 1.164 216 Y CB 0.081 38.537 38.460 -0.007 0.000 0.982 216 Y HN 0.208 nan 8.280 nan 0.000 0.515 217 L N -0.402 120.698 121.223 -0.205 0.000 2.005 217 L HA -0.144 4.197 4.340 0.001 0.000 0.207 217 L C 2.266 179.012 176.870 -0.207 0.000 1.072 217 L CA 1.606 56.295 54.840 -0.250 0.000 0.744 217 L CB -1.039 40.936 42.059 -0.140 0.000 0.895 217 L HN 0.162 nan 8.230 nan 0.000 0.433 218 V N -1.060 118.747 119.914 -0.179 0.000 2.343 218 V HA -0.332 3.789 4.120 0.001 0.000 0.247 218 V C 2.532 178.560 176.094 -0.109 0.000 1.051 218 V CA 1.923 64.139 62.300 -0.140 0.000 1.036 218 V CB -0.656 31.071 31.823 -0.159 0.000 0.654 218 V HN 0.645 nan 8.190 nan 0.000 0.451 219 C N -0.821 118.418 119.300 -0.100 0.000 2.492 219 C HA 0.429 4.890 4.460 0.001 0.000 0.279 219 C C 2.011 176.992 174.990 -0.014 0.000 1.335 219 C CA 0.073 59.078 59.018 -0.021 0.000 1.734 219 C CB -1.096 26.694 27.740 0.083 0.000 2.027 219 C HN 0.818 nan 8.230 nan 0.000 0.496 220 G N 2.203 110.957 108.800 -0.077 0.000 2.583 220 G HA2 -0.373 3.588 3.960 0.001 0.000 0.292 220 G HA3 -0.373 3.588 3.960 0.001 0.000 0.292 220 G C 1.050 175.945 174.900 -0.008 0.000 1.203 220 G CA 0.830 45.852 45.100 -0.129 0.000 0.987 220 G HN 0.487 nan 8.290 nan 0.000 0.554 221 E N 1.668 121.863 120.200 -0.008 0.000 2.160 221 E HA -0.182 4.169 4.350 0.001 0.000 0.195 221 E C 2.355 178.981 176.600 0.043 0.000 0.991 221 E CA 1.828 58.244 56.400 0.027 0.000 0.810 221 E CB -0.539 29.168 29.700 0.011 0.000 0.742 221 E HN 0.781 nan 8.360 nan 0.000 0.466 222 R N 1.003 121.528 120.500 0.041 0.000 2.127 222 R HA -0.003 4.337 4.340 0.001 0.000 0.238 222 R C 1.411 177.752 176.300 0.067 0.000 1.134 222 R CA 0.936 57.066 56.100 0.050 0.000 0.975 222 R CB -0.650 29.678 30.300 0.047 0.000 0.865 222 R HN 0.407 nan 8.270 nan 0.000 0.447 223 G N 0.395 109.256 108.800 0.103 0.000 2.728 223 G HA2 -0.152 3.809 3.960 0.001 0.000 0.294 223 G HA3 -0.152 3.809 3.960 0.001 0.000 0.294 223 G C -0.457 174.535 174.900 0.153 0.000 1.342 223 G CA -0.283 44.859 45.100 0.071 0.000 0.866 223 G HN 0.348 nan 8.290 nan 0.000 0.534 224 F N -2.769 117.188 119.950 0.012 0.000 2.779 224 F HA 0.799 5.326 4.527 0.000 0.000 0.316 224 F C -0.774 175.037 175.800 0.018 0.000 1.164 224 F CA -2.025 55.905 58.000 -0.117 0.000 0.924 224 F CB 1.034 39.945 39.000 -0.148 0.000 1.348 224 F HN 1.069 nan 8.300 nan 0.000 0.467 225 F N 0.710 120.854 119.950 0.324 0.000 2.500 225 F HA 0.501 5.029 4.527 0.001 0.000 0.349 225 F C -1.343 174.658 175.800 0.336 0.000 1.127 225 F CA -1.532 56.596 58.000 0.214 0.000 0.998 225 F CB 0.515 39.576 39.000 0.103 0.000 1.237 225 F HN 0.644 nan 8.300 nan 0.000 0.439 226 Y N 4.680 125.218 120.300 0.397 0.000 2.613 226 Y HA 0.533 5.086 4.550 0.004 0.000 0.354 226 Y C -0.196 175.839 175.900 0.224 0.000 1.063 226 Y CA -0.226 58.049 58.100 0.291 0.000 1.384 226 Y CB -0.127 38.505 38.460 0.285 0.000 1.199 226 Y HN 0.879 nan 8.280 nan 0.000 0.517 227 T N 0.000 114.522 114.554 -0.053 0.000 3.816 227 T HA 0.000 4.351 4.350 0.001 0.000 0.228 227 T CA 0.000 62.043 62.100 -0.096 0.000 1.349 227 T CB 0.000 68.905 68.868 0.062 0.000 0.612 227 T HN 0.000 nan 8.240 nan 0.000 0.658