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_L DATA FIRST_RESID 1201 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 1201 F HA 0.000 nan 4.527 nan 0.000 0.279 1201 F C 0.000 175.793 175.800 -0.011 0.000 0.967 1201 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 1201 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 1202 V N 3.964 123.488 119.914 -0.650 0.000 2.793 1202 V HA 0.256 4.376 4.120 -0.000 0.000 0.361 1202 V C -0.084 175.632 176.094 -0.630 0.000 1.298 1202 V CA -0.581 61.413 62.300 -0.510 0.000 1.343 1202 V CB 0.382 32.070 31.823 -0.225 0.000 1.410 1202 V HN 0.713 nan 8.190 nan 0.000 0.656 1203 N N 2.033 120.030 118.700 -1.172 0.000 2.530 1203 N HA 0.415 5.154 4.740 -0.000 0.000 0.273 1203 N C 0.372 175.678 175.510 -0.340 0.000 1.173 1203 N CA -0.118 52.523 53.050 -0.682 0.000 0.967 1203 N CB 0.879 38.993 38.487 -0.623 0.000 1.109 1203 N HN 0.543 nan 8.380 nan 0.000 0.453 1204 Q N 0.986 120.634 119.800 -0.253 0.000 2.316 1204 Q HA 0.264 4.604 4.340 -0.000 0.000 0.215 1204 Q C -0.234 175.670 176.000 -0.160 0.000 1.020 1204 Q CA -0.350 55.313 55.803 -0.234 0.000 0.970 1204 Q CB -0.054 28.402 28.738 -0.470 0.000 1.187 1204 Q HN 0.519 nan 8.270 nan 0.000 0.546 1205 H N -0.321 118.745 119.070 -0.008 0.000 3.190 1205 H HA -0.059 4.497 4.556 -0.000 0.000 0.308 1205 H C -0.548 174.799 175.328 0.031 0.000 0.972 1205 H CA 0.392 56.453 56.048 0.021 0.000 1.349 1205 H CB -0.647 29.126 29.762 0.019 0.000 1.267 1205 H HN 0.409 nan 8.280 nan 0.000 0.584 1206 L N 3.258 124.578 121.223 0.162 0.000 2.296 1206 L HA 0.358 4.698 4.340 -0.000 0.000 0.286 1206 L C -0.187 176.778 176.870 0.158 0.000 1.023 1206 L CA -0.420 54.499 54.840 0.132 0.000 0.812 1206 L CB 1.402 43.546 42.059 0.141 0.000 1.223 1206 L HN 0.614 nan 8.230 nan 0.000 0.421 1207 C N 1.758 121.157 119.300 0.166 0.000 2.667 1207 C HA 0.907 5.367 4.460 -0.000 0.000 0.323 1207 C C 1.126 176.236 174.990 0.201 0.000 1.214 1207 C CA -0.086 59.037 59.018 0.175 0.000 1.721 1207 C CB 1.009 28.838 27.740 0.149 0.000 2.275 1207 C HN 1.100 nan 8.230 nan 0.000 0.491 1208 G N 2.181 111.091 108.800 0.183 0.000 2.582 1208 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.288 1208 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.288 1208 G C 1.191 176.133 174.900 0.070 0.000 1.247 1208 G CA 1.102 46.293 45.100 0.151 0.000 0.972 1208 G HN 1.695 nan 8.290 nan 0.000 0.557 1209 S N -0.845 114.830 115.700 -0.041 0.000 2.442 1209 S HA -0.151 4.318 4.470 -0.000 0.000 0.236 1209 S C 1.752 176.242 174.600 -0.184 0.000 1.007 1209 S CA 2.036 60.140 58.200 -0.159 0.000 0.965 1209 S CB -0.467 62.606 63.200 -0.213 0.000 0.773 1209 S HN 0.719 nan 8.310 nan 0.000 0.504 1210 H N 0.598 119.669 119.070 0.002 0.000 2.423 1210 H HA 0.101 4.657 4.556 -0.000 0.000 0.297 1210 H C 2.129 177.458 175.328 0.001 0.000 1.075 1210 H CA 1.440 57.493 56.048 0.009 0.000 1.342 1210 H CB -0.348 29.431 29.762 0.029 0.000 1.395 1210 H HN 0.408 nan 8.280 nan 0.000 0.530 1211 L N 0.682 121.976 121.223 0.119 0.000 2.109 1211 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 1211 L C 2.289 179.123 176.870 -0.060 0.000 1.086 1211 L CA 1.005 55.888 54.840 0.071 0.000 0.760 1211 L CB -0.636 41.512 42.059 0.148 0.000 0.910 1211 L HN -0.082 nan 8.230 nan 0.000 0.437 1212 V N -0.112 119.704 119.914 -0.163 0.000 2.343 1212 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 1212 V C 2.507 178.513 176.094 -0.148 0.000 1.051 1212 V CA 1.980 64.109 62.300 -0.285 0.000 1.036 1212 V CB -0.655 30.938 31.823 -0.383 0.000 0.654 1212 V HN 0.499 nan 8.190 nan 0.000 0.451 1213 E N 0.339 120.494 120.200 -0.075 0.000 2.077 1213 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 1213 E C 2.336 178.935 176.600 -0.001 0.000 0.989 1213 E CA 1.358 57.757 56.400 -0.002 0.000 0.800 1213 E CB -0.357 29.351 29.700 0.014 0.000 0.746 1213 E HN 0.602 nan 8.360 nan 0.000 0.452 1214 A N 0.967 123.767 122.820 -0.035 0.000 1.933 1214 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 1214 A C 2.160 179.650 177.584 -0.157 0.000 1.175 1214 A CA 0.978 52.972 52.037 -0.072 0.000 0.628 1214 A CB -0.532 18.446 19.000 -0.036 0.000 0.814 1214 A HN 0.140 nan 8.150 nan 0.000 0.444 1215 L N -2.271 118.792 121.223 -0.267 0.000 2.056 1215 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 1215 L C 2.569 179.158 176.870 -0.469 0.000 1.078 1215 L CA 1.614 56.135 54.840 -0.533 0.000 0.749 1215 L CB -0.467 40.946 42.059 -1.076 0.000 0.901 1215 L HN 0.596 nan 8.230 nan 0.000 0.433 1216 Y N 0.010 120.103 120.300 -0.345 0.000 2.263 1216 Y HA -0.237 4.313 4.550 -0.000 0.000 0.292 1216 Y C 2.250 178.141 175.900 -0.015 0.000 1.130 1216 Y CA 1.197 59.297 58.100 -0.001 0.000 1.179 1216 Y CB -0.085 38.441 38.460 0.110 0.000 0.998 1216 Y HN 0.039 nan 8.280 nan 0.000 0.532 1217 L N -0.471 120.673 121.223 -0.132 0.000 2.017 1217 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 1217 L C 2.523 179.262 176.870 -0.218 0.000 1.073 1217 L CA 1.989 56.717 54.840 -0.187 0.000 0.745 1217 L CB -1.202 40.796 42.059 -0.102 0.000 0.894 1217 L HN 0.252 nan 8.230 nan 0.000 0.432 1218 V N -1.507 118.293 119.914 -0.189 0.000 2.346 1218 V HA -0.240 3.879 4.120 -0.000 0.000 0.244 1218 V C 2.277 178.293 176.094 -0.130 0.000 1.037 1218 V CA 2.043 64.248 62.300 -0.158 0.000 1.029 1218 V CB 0.031 31.766 31.823 -0.146 0.000 0.663 1218 V HN 0.659 nan 8.190 nan 0.000 0.454 1219 C N 0.570 119.802 119.300 -0.113 0.000 2.505 1219 C HA 0.492 4.952 4.460 -0.000 0.000 0.279 1219 C C 1.932 176.898 174.990 -0.039 0.000 1.316 1219 C CA 0.343 59.355 59.018 -0.009 0.000 1.720 1219 C CB -1.235 26.600 27.740 0.158 0.000 2.050 1219 C HN 0.995 nan 8.230 nan 0.000 0.493 1220 G N 0.825 109.500 108.800 -0.209 0.000 2.566 1220 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 1220 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 1220 G C 0.227 175.128 174.900 0.003 0.000 1.225 1220 G CA 0.699 45.590 45.100 -0.348 0.000 0.966 1220 G HN 0.389 nan 8.290 nan 0.000 0.560 1221 E N 0.903 121.123 120.200 0.033 0.000 2.526 1221 E HA 0.127 4.477 4.350 -0.000 0.000 0.198 1221 E C 2.504 179.151 176.600 0.078 0.000 1.091 1221 E CA 0.419 56.874 56.400 0.093 0.000 0.880 1221 E CB -0.076 29.666 29.700 0.069 0.000 0.873 1221 E HN 0.486 nan 8.360 nan 0.000 0.527 1222 R N -0.400 120.149 120.500 0.082 0.000 2.148 1222 R HA 0.120 4.460 4.340 -0.000 0.000 0.223 1222 R C 0.876 177.249 176.300 0.121 0.000 1.088 1222 R CA 0.685 56.835 56.100 0.085 0.000 0.985 1222 R CB -0.040 30.307 30.300 0.078 0.000 0.880 1222 R HN 0.208 nan 8.270 nan 0.000 0.451 1223 G N 0.556 109.455 108.800 0.165 0.000 2.746 1223 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.685 1223 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.685 1223 G C -0.580 174.502 174.900 0.303 0.000 1.350 1223 G CA -0.350 44.825 45.100 0.124 0.000 0.837 1223 G HN 0.297 nan 8.290 nan 0.000 0.564 1224 F N -2.736 117.360 119.950 0.244 0.000 2.770 1224 F HA 0.785 5.312 4.527 -0.001 0.000 0.313 1224 F C -1.534 174.550 175.800 0.474 0.000 1.154 1224 F CA -2.229 55.961 58.000 0.317 0.000 0.923 1224 F CB 0.716 39.839 39.000 0.206 0.000 1.301 1224 F HN 0.568 nan 8.300 nan 0.000 0.449 1225 F N 2.224 122.389 119.950 0.358 0.000 2.411 1225 F HA 0.410 4.936 4.527 -0.000 0.000 0.352 1225 F C -0.817 175.223 175.800 0.399 0.000 1.123 1225 F CA -1.313 56.836 58.000 0.249 0.000 1.044 1225 F CB 1.370 40.454 39.000 0.140 0.000 1.135 1225 F HN 0.556 nan 8.300 nan 0.000 0.461 1226 Y N 4.254 124.745 120.300 0.318 0.000 2.841 1226 Y HA 0.502 5.052 4.550 -0.000 0.000 0.329 1226 Y C -0.109 175.884 175.900 0.154 0.000 1.062 1226 Y CA -0.745 57.518 58.100 0.272 0.000 1.281 1226 Y CB 0.083 38.718 38.460 0.293 0.000 1.147 1226 Y HN 0.674 nan 8.280 nan 0.000 0.521 1227 T N 0.000 114.494 114.554 -0.100 0.000 3.816 1227 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1227 T CA 0.000 62.010 62.100 -0.150 0.000 1.349 1227 T CB 0.000 68.875 68.868 0.011 0.000 0.612 1227 T HN 0.000 nan 8.240 nan 0.000 0.658