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 2om1_1_c 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.163 45.100 0.105 0.000 0.502 2 I N -0.064 120.455 120.570 -0.085 0.000 2.286 2 I HA -0.099 4.072 4.170 0.000 0.000 0.245 2 I C 2.420 178.450 176.117 -0.145 0.000 1.104 2 I CA 1.154 62.285 61.300 -0.282 0.000 1.397 2 I CB 0.322 37.896 38.000 -0.710 0.000 1.072 2 I HN 0.179 nan 8.210 nan 0.000 0.417 3 V N 1.118 120.974 119.914 -0.097 0.000 2.358 3 V HA -0.252 3.868 4.120 0.000 0.000 0.246 3 V C 2.304 178.380 176.094 -0.031 0.000 1.047 3 V CA 1.915 64.179 62.300 -0.061 0.000 1.035 3 V CB -0.789 31.006 31.823 -0.046 0.000 0.658 3 V HN 0.435 nan 8.190 nan 0.000 0.452 4 E N 0.153 120.345 120.200 -0.014 0.000 2.031 4 E HA -0.249 4.101 4.350 0.000 0.000 0.193 4 E C 2.206 178.815 176.600 0.014 0.000 0.994 4 E CA 1.444 57.847 56.400 0.004 0.000 0.800 4 E CB -0.439 29.270 29.700 0.016 0.000 0.752 4 E HN 0.609 nan 8.360 nan 0.000 0.447 5 Q N -0.573 119.244 119.800 0.027 0.000 2.084 5 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 5 Q C 1.213 177.233 176.000 0.033 0.000 0.978 5 Q CA 1.743 57.577 55.803 0.051 0.000 0.844 5 Q CB 0.015 28.821 28.738 0.113 0.000 0.898 5 Q HN 0.373 nan 8.270 nan 0.000 0.426 6 c N -1.766 116.836 118.600 0.002 0.000 3.228 6 c HA 0.265 4.835 4.570 0.000 0.000 0.290 6 c C 1.794 175.877 174.090 -0.012 0.000 1.301 6 c CA -0.661 55.666 56.329 -0.004 0.000 1.703 6 c CB -0.230 42.261 42.510 -0.032 0.000 2.141 6 c HN 0.579 nan 8.230 nan 0.000 0.656 7 C N 1.394 120.685 119.300 -0.015 0.000 3.070 7 C HA 0.081 4.541 4.460 0.000 0.000 0.280 7 C C 2.491 177.478 174.990 -0.005 0.000 1.264 7 C CA 0.868 59.879 59.018 -0.013 0.000 1.690 7 C CB -1.371 26.357 27.740 -0.021 0.000 2.049 7 C HN 0.795 nan 8.230 nan 0.000 0.636 8 T N -2.708 111.846 114.554 0.001 0.000 3.021 8 T HA 0.104 4.454 4.350 0.000 0.000 0.245 8 T C 0.778 175.482 174.700 0.008 0.000 1.028 8 T CA 0.532 62.634 62.100 0.004 0.000 1.139 8 T CB 0.132 69.004 68.868 0.006 0.000 0.884 8 T HN 0.238 nan 8.240 nan 0.000 0.457 9 S N 0.194 115.901 115.700 0.012 0.000 2.600 9 S HA 0.666 5.136 4.470 0.000 0.000 0.300 9 S C -0.500 174.110 174.600 0.017 0.000 1.087 9 S CA -0.862 57.347 58.200 0.015 0.000 0.965 9 S CB 1.306 64.518 63.200 0.020 0.000 1.089 9 S HN 0.341 nan 8.310 nan 0.000 0.496 10 I N 1.846 122.427 120.570 0.018 0.000 2.436 10 I HA 0.138 4.308 4.170 0.000 0.000 0.289 10 I C -0.011 176.126 176.117 0.033 0.000 1.083 10 I CA -0.217 61.096 61.300 0.021 0.000 1.372 10 I CB -0.015 37.996 38.000 0.018 0.000 1.408 10 I HN 0.426 nan 8.210 nan 0.000 0.516 11 c N 5.606 124.230 118.600 0.040 0.000 2.637 11 c HA 0.217 4.787 4.570 0.000 0.000 0.418 11 c C 1.265 175.395 174.090 0.067 0.000 1.319 11 c CA -0.557 55.810 56.329 0.065 0.000 1.949 11 c CB -0.090 42.467 42.510 0.080 0.000 2.639 11 c HN 0.917 nan 8.230 nan 0.000 0.594 12 S N 3.538 119.288 115.700 0.084 0.000 2.596 12 S HA 0.214 4.684 4.470 0.000 0.000 0.260 12 S C 0.984 175.647 174.600 0.105 0.000 1.336 12 S CA -0.415 57.840 58.200 0.091 0.000 0.993 12 S CB 0.279 63.543 63.200 0.107 0.000 0.923 12 S HN 0.619 nan 8.310 nan 0.000 0.567 13 L N -0.147 121.135 121.223 0.098 0.000 2.131 13 L HA -0.057 4.283 4.340 0.000 0.000 0.210 13 L C 2.407 179.336 176.870 0.098 0.000 1.092 13 L CA 1.596 56.486 54.840 0.084 0.000 0.759 13 L CB -0.731 41.369 42.059 0.069 0.000 0.903 13 L HN 0.835 nan 8.230 nan 0.000 0.435 14 Y N 0.971 121.286 120.300 0.025 0.000 2.145 14 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 14 Y C 2.767 178.681 175.900 0.023 0.000 1.145 14 Y CA 1.797 59.907 58.100 0.017 0.000 1.148 14 Y CB -0.092 38.373 38.460 0.008 0.000 0.981 14 Y HN 0.150 nan 8.280 nan 0.000 0.507 15 Q N -0.127 119.812 119.800 0.232 0.000 2.124 15 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 15 Q C 2.285 178.375 176.000 0.151 0.000 0.977 15 Q CA 1.885 57.794 55.803 0.176 0.000 0.850 15 Q CB -0.194 28.659 28.738 0.191 0.000 0.901 15 Q HN 0.534 nan 8.270 nan 0.000 0.429 16 L N 0.267 121.581 121.223 0.151 0.000 2.093 16 L HA -0.175 4.165 4.340 0.000 0.000 0.208 16 L C 2.391 179.349 176.870 0.148 0.000 1.085 16 L CA 1.073 56.036 54.840 0.206 0.000 0.755 16 L CB -0.350 41.772 42.059 0.104 0.000 0.904 16 L HN 0.306 nan 8.230 nan 0.000 0.435 17 E N 0.547 120.737 120.200 -0.017 0.000 2.204 17 E HA -0.277 4.073 4.350 0.000 0.000 0.195 17 E C 1.847 178.339 176.600 -0.179 0.000 0.990 17 E CA 0.981 57.318 56.400 -0.106 0.000 0.821 17 E CB 0.032 29.618 29.700 -0.190 0.000 0.750 17 E HN 0.340 nan 8.360 nan 0.000 0.477 18 N N -0.297 118.236 118.700 -0.279 0.000 2.192 18 N HA -0.206 4.534 4.740 0.000 0.000 0.188 18 N C 0.843 176.095 175.510 -0.431 0.000 1.013 18 N CA 1.329 54.137 53.050 -0.404 0.000 0.863 18 N CB -0.194 37.985 38.487 -0.512 0.000 0.990 18 N HN 0.302 nan 8.380 nan 0.000 0.430 19 Y N -0.457 119.805 120.300 -0.063 0.000 2.511 19 Y HA 0.249 4.799 4.550 0.000 0.000 0.279 19 Y C 1.070 176.947 175.900 -0.039 0.000 1.157 19 Y CA -0.519 57.557 58.100 -0.041 0.000 1.300 19 Y CB -0.417 38.025 38.460 -0.029 0.000 1.052 19 Y HN -0.011 nan 8.280 nan 0.000 0.529 20 C N 1.879 121.209 119.300 0.050 0.000 2.689 20 C HA 0.040 4.500 4.460 0.000 0.000 0.409 20 C C 0.998 175.987 174.990 -0.001 0.000 1.293 20 C CA -1.187 57.844 59.018 0.020 0.000 2.136 20 C CB -0.300 27.434 27.740 -0.010 0.000 2.719 20 C HN 0.400 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.702 118.700 0.003 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 21 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667