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 1zeg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.139 45.100 0.066 0.000 0.502 2 I N 0.246 120.785 120.570 -0.051 0.000 2.315 2 I HA -0.069 4.097 4.170 -0.007 0.000 0.248 2 I C 2.506 178.549 176.117 -0.123 0.000 1.117 2 I CA 1.246 62.416 61.300 -0.216 0.000 1.404 2 I CB -0.064 37.565 38.000 -0.618 0.000 1.071 2 I HN 0.216 nan 8.210 nan 0.000 0.419 3 V N 1.196 121.057 119.914 -0.087 0.000 2.343 3 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 3 V C 2.376 178.455 176.094 -0.025 0.000 1.051 3 V CA 1.958 64.225 62.300 -0.055 0.000 1.036 3 V CB -0.745 31.053 31.823 -0.042 0.000 0.654 3 V HN 0.451 nan 8.190 nan 0.000 0.451 4 E N -0.029 120.166 120.200 -0.009 0.000 2.031 4 E HA -0.321 4.025 4.350 -0.007 0.000 0.193 4 E C 2.264 178.874 176.600 0.017 0.000 0.994 4 E CA 1.767 58.172 56.400 0.007 0.000 0.800 4 E CB -0.147 29.562 29.700 0.017 0.000 0.752 4 E HN 0.638 nan 8.360 nan 0.000 0.447 5 Q N 0.217 120.037 119.800 0.033 0.000 2.119 5 Q HA -0.097 4.239 4.340 -0.007 0.000 0.201 5 Q C 1.583 177.606 176.000 0.039 0.000 0.972 5 Q CA 1.730 57.566 55.803 0.055 0.000 0.847 5 Q CB 0.010 28.818 28.738 0.116 0.000 0.903 5 Q HN 0.219 nan 8.270 nan 0.000 0.433 6 c N -1.335 117.272 118.600 0.011 0.000 3.336 6 c HA 0.381 4.947 4.570 -0.007 0.000 0.291 6 c C 1.622 175.706 174.090 -0.010 0.000 1.363 6 c CA -0.574 55.757 56.329 0.003 0.000 1.737 6 c CB -0.494 42.004 42.510 -0.020 0.000 2.274 6 c HN 0.649 nan 8.230 nan 0.000 0.663 7 C N 1.069 120.361 119.300 -0.013 0.000 2.912 7 C HA 0.042 4.498 4.460 -0.007 0.000 0.274 7 C C 2.705 177.693 174.990 -0.003 0.000 1.248 7 C CA 1.160 60.170 59.018 -0.012 0.000 1.694 7 C CB -1.309 26.419 27.740 -0.018 0.000 2.024 7 C HN 0.787 nan 8.230 nan 0.000 0.605 8 T N -1.086 113.469 114.554 0.002 0.000 3.009 8 T HA 0.100 4.446 4.350 -0.007 0.000 0.258 8 T C 0.618 175.324 174.700 0.009 0.000 1.063 8 T CA 0.977 63.080 62.100 0.006 0.000 1.139 8 T CB -0.085 68.788 68.868 0.008 0.000 0.890 8 T HN 0.516 nan 8.240 nan 0.000 0.471 9 S N -0.016 115.692 115.700 0.013 0.000 2.579 9 S HA 0.644 5.110 4.470 -0.007 0.000 0.272 9 S C -0.800 173.813 174.600 0.022 0.000 1.141 9 S CA -1.226 56.984 58.200 0.017 0.000 0.843 9 S CB 0.959 64.171 63.200 0.019 0.000 1.122 9 S HN 0.312 nan 8.310 nan 0.000 0.468 10 I N 1.258 121.842 120.570 0.023 0.000 2.618 10 I HA 0.134 4.300 4.170 -0.007 0.000 0.284 10 I C -0.135 176.006 176.117 0.040 0.000 1.146 10 I CA -0.198 61.118 61.300 0.027 0.000 1.425 10 I CB 0.010 38.026 38.000 0.026 0.000 1.383 10 I HN 0.596 nan 8.210 nan 0.000 0.562 11 c N 5.927 124.554 118.600 0.045 0.000 2.273 11 c HA 0.366 4.932 4.570 -0.007 0.000 0.328 11 c C 0.909 175.042 174.090 0.072 0.000 1.275 11 c CA -0.678 55.692 56.329 0.069 0.000 1.704 11 c CB 0.294 42.854 42.510 0.083 0.000 2.326 11 c HN 0.907 nan 8.230 nan 0.000 0.517 12 S N 3.577 119.336 115.700 0.098 0.000 2.617 12 S HA 0.328 4.794 4.470 -0.007 0.000 0.259 12 S C 1.043 175.693 174.600 0.083 0.000 1.301 12 S CA -0.510 57.757 58.200 0.112 0.000 0.984 12 S CB 0.354 63.683 63.200 0.215 0.000 0.954 12 S HN 0.649 nan 8.310 nan 0.000 0.572 13 L N -0.315 120.909 121.223 0.001 0.000 2.141 13 L HA -0.090 4.246 4.340 -0.007 0.000 0.209 13 L C 2.264 179.072 176.870 -0.103 0.000 1.094 13 L CA 1.320 56.105 54.840 -0.091 0.000 0.763 13 L CB -0.733 41.205 42.059 -0.202 0.000 0.908 13 L HN 0.728 nan 8.230 nan 0.000 0.437 14 Y N 0.251 120.567 120.300 0.026 0.000 2.181 14 Y HA -0.270 4.278 4.550 -0.003 0.000 0.288 14 Y C 2.797 178.711 175.900 0.023 0.000 1.146 14 Y CA 1.294 59.405 58.100 0.019 0.000 1.164 14 Y CB -0.449 38.018 38.460 0.011 0.000 0.982 14 Y HN 0.201 nan 8.280 nan 0.000 0.515 15 Q N -0.212 119.704 119.800 0.193 0.000 2.119 15 Q HA -0.123 4.213 4.340 -0.007 0.000 0.201 15 Q C 2.185 178.278 176.000 0.156 0.000 0.972 15 Q CA 1.224 57.109 55.803 0.137 0.000 0.847 15 Q CB -0.248 28.572 28.738 0.137 0.000 0.903 15 Q HN 0.505 nan 8.270 nan 0.000 0.433 16 L N 0.607 121.931 121.223 0.167 0.000 2.275 16 L HA -0.153 4.183 4.340 -0.007 0.000 0.215 16 L C 2.270 179.268 176.870 0.214 0.000 1.119 16 L CA 0.790 55.780 54.840 0.250 0.000 0.790 16 L CB -0.260 41.876 42.059 0.128 0.000 0.919 16 L HN 0.298 nan 8.230 nan 0.000 0.443 17 E N 0.391 120.644 120.200 0.089 0.000 2.265 17 E HA -0.249 4.096 4.350 -0.007 0.000 0.196 17 E C 1.860 178.463 176.600 0.005 0.000 0.996 17 E CA 0.567 56.991 56.400 0.041 0.000 0.832 17 E CB 0.092 29.800 29.700 0.013 0.000 0.756 17 E HN 0.364 nan 8.360 nan 0.000 0.491 18 N N -0.101 118.560 118.700 -0.065 0.000 2.192 18 N HA -0.196 4.540 4.740 -0.007 0.000 0.188 18 N C 0.806 176.135 175.510 -0.302 0.000 1.013 18 N CA 1.198 54.103 53.050 -0.243 0.000 0.863 18 N CB -0.163 38.059 38.487 -0.442 0.000 0.990 18 N HN 0.315 nan 8.380 nan 0.000 0.430 19 Y N -0.342 119.962 120.300 0.007 0.000 2.490 19 Y HA 0.220 4.768 4.550 -0.003 0.000 0.281 19 Y C 1.204 177.104 175.900 0.000 0.000 1.174 19 Y CA -0.602 57.500 58.100 0.003 0.000 1.295 19 Y CB -0.286 38.175 38.460 0.002 0.000 1.062 19 Y HN -0.050 nan 8.280 nan 0.000 0.522 20 C N 1.120 120.482 119.300 0.104 0.000 2.705 20 C HA 0.040 4.496 4.460 -0.007 0.000 0.382 20 C C 1.047 176.061 174.990 0.041 0.000 1.322 20 C CA -0.687 58.368 59.018 0.063 0.000 2.290 20 C CB -0.430 27.331 27.740 0.036 0.000 2.650 20 C HN 0.484 nan 8.230 nan 0.000 0.695 21 N N 0.000 118.719 118.700 0.031 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.063 53.050 0.021 0.000 0.885 21 N CB 0.000 38.499 38.487 0.020 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667