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 3e7y_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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.122 45.100 0.036 0.000 0.502 2 I N 0.723 121.276 120.570 -0.028 0.000 3.291 2 I HA 0.077 4.242 4.170 -0.009 0.000 0.279 2 I C 1.719 177.746 176.117 -0.150 0.000 1.294 2 I CA 0.917 62.166 61.300 -0.085 0.000 1.428 2 I CB -0.635 37.336 38.000 -0.048 0.000 1.070 2 I HN 0.175 nan 8.210 nan 0.000 0.478 3 V N 1.992 121.805 119.914 -0.169 0.000 2.343 3 V HA -0.242 3.873 4.120 -0.009 0.000 0.247 3 V C 2.583 178.633 176.094 -0.073 0.000 1.051 3 V CA 2.152 64.374 62.300 -0.130 0.000 1.036 3 V CB -0.618 31.140 31.823 -0.109 0.000 0.654 3 V HN 0.368 nan 8.190 nan 0.000 0.451 4 E N -0.247 119.923 120.200 -0.050 0.000 2.046 4 E HA -0.198 4.147 4.350 -0.009 0.000 0.190 4 E C 2.195 178.780 176.600 -0.024 0.000 0.982 4 E CA 1.176 57.558 56.400 -0.029 0.000 0.800 4 E CB -0.390 29.300 29.700 -0.016 0.000 0.756 4 E HN 0.637 nan 8.360 nan 0.000 0.449 5 Q N 0.063 119.850 119.800 -0.021 0.000 2.077 5 Q HA -0.220 4.115 4.340 -0.009 0.000 0.206 5 Q C 1.928 177.919 176.000 -0.015 0.000 0.989 5 Q CA 1.994 57.791 55.803 -0.010 0.000 0.853 5 Q CB -0.270 28.469 28.738 0.001 0.000 0.907 5 Q HN 0.358 nan 8.270 nan 0.000 0.418 6 c N -0.514 118.068 118.600 -0.030 0.000 2.422 6 c HA -0.128 4.436 4.570 -0.009 0.000 0.279 6 c C 2.939 177.015 174.090 -0.024 0.000 1.305 6 c CA 0.688 56.999 56.329 -0.029 0.000 1.757 6 c CB -1.158 41.322 42.510 -0.050 0.000 1.962 6 c HN 0.764 nan 8.230 nan 0.000 0.499 7 C N 0.791 120.076 119.300 -0.026 0.000 2.524 7 C HA 0.000 4.455 4.460 -0.009 0.000 0.284 7 C C 3.089 178.071 174.990 -0.013 0.000 1.346 7 C CA 1.649 60.655 59.018 -0.020 0.000 1.739 7 C CB -1.322 26.404 27.740 -0.024 0.000 2.119 7 C HN 0.729 nan 8.230 nan 0.000 0.501 8 T N -0.628 113.920 114.554 -0.011 0.000 2.978 8 T HA 0.059 4.403 4.350 -0.009 0.000 0.262 8 T C 1.249 175.946 174.700 -0.004 0.000 1.063 8 T CA 1.819 63.915 62.100 -0.007 0.000 1.140 8 T CB -0.276 68.589 68.868 -0.005 0.000 0.886 8 T HN 0.674 nan 8.240 nan 0.000 0.470 9 S N 1.754 117.453 115.700 -0.003 0.000 3.896 9 S HA 0.676 5.141 4.470 -0.009 0.000 0.187 9 S C 0.051 174.652 174.600 0.001 0.000 1.007 9 S CA -0.336 57.864 58.200 0.001 0.000 1.499 9 S CB 0.046 63.248 63.200 0.004 0.000 0.986 9 S HN 0.772 nan 8.310 nan 0.000 0.827 10 I N -0.425 120.148 120.570 0.005 0.000 3.006 10 I HA 0.834 4.999 4.170 -0.009 0.000 0.306 10 I C -1.100 175.025 176.117 0.013 0.000 1.250 10 I CA -1.330 59.974 61.300 0.007 0.000 0.996 10 I CB 1.862 39.869 38.000 0.011 0.000 1.261 10 I HN 0.906 nan 8.210 nan 0.000 0.442 11 c N 1.122 119.730 118.600 0.014 0.000 3.171 11 c HA 0.930 5.495 4.570 -0.009 0.000 0.308 11 c C 0.191 174.303 174.090 0.038 0.000 1.334 11 c CA -0.306 56.039 56.329 0.026 0.000 1.473 11 c CB 1.138 43.657 42.510 0.014 0.000 1.866 11 c HN 1.097 nan 8.230 nan 0.000 0.465 12 S N 0.675 116.415 115.700 0.066 0.000 2.690 12 S HA 0.573 5.038 4.470 -0.009 0.000 0.291 12 S C 0.601 175.239 174.600 0.062 0.000 1.138 12 S CA -0.849 57.407 58.200 0.094 0.000 1.013 12 S CB 0.848 64.157 63.200 0.181 0.000 1.053 12 S HN 0.840 nan 8.310 nan 0.000 0.539 13 L N 0.151 121.370 121.223 -0.007 0.000 2.201 13 L HA -0.077 4.258 4.340 -0.009 0.000 0.212 13 L C 1.907 178.684 176.870 -0.156 0.000 1.105 13 L CA 1.290 56.054 54.840 -0.127 0.000 0.775 13 L CB -0.692 41.218 42.059 -0.249 0.000 0.913 13 L HN 0.756 nan 8.230 nan 0.000 0.440 14 Y N 0.180 120.498 120.300 0.031 0.000 2.242 14 Y HA -0.222 4.324 4.550 -0.007 0.000 0.291 14 Y C 2.788 178.719 175.900 0.051 0.000 1.137 14 Y CA 1.053 59.173 58.100 0.033 0.000 1.181 14 Y CB -0.398 38.076 38.460 0.023 0.000 0.989 14 Y HN 0.185 nan 8.280 nan 0.000 0.527 15 Q N -0.064 119.856 119.800 0.201 0.000 2.084 15 Q HA -0.165 4.170 4.340 -0.009 0.000 0.202 15 Q C 2.232 178.359 176.000 0.213 0.000 0.978 15 Q CA 1.400 57.308 55.803 0.175 0.000 0.844 15 Q CB -0.319 28.505 28.738 0.143 0.000 0.898 15 Q HN 0.506 nan 8.270 nan 0.000 0.426 16 L N 0.593 121.903 121.223 0.145 0.000 2.131 16 L HA -0.197 4.138 4.340 -0.009 0.000 0.210 16 L C 2.299 179.292 176.870 0.205 0.000 1.092 16 L CA 1.013 55.944 54.840 0.152 0.000 0.759 16 L CB -0.311 41.767 42.059 0.032 0.000 0.903 16 L HN 0.329 nan 8.230 nan 0.000 0.435 17 E N 0.515 120.784 120.200 0.116 0.000 2.333 17 E HA -0.203 4.142 4.350 -0.009 0.000 0.198 17 E C 1.562 178.207 176.600 0.075 0.000 1.007 17 E CA 0.770 57.215 56.400 0.074 0.000 0.845 17 E CB 0.031 29.753 29.700 0.038 0.000 0.766 17 E HN 0.582 nan 8.360 nan 0.000 0.507 18 N N -0.959 117.792 118.700 0.085 0.000 2.453 18 N HA -0.140 4.595 4.740 -0.009 0.000 0.183 18 N C 0.519 175.850 175.510 -0.299 0.000 1.041 18 N CA 0.624 53.608 53.050 -0.110 0.000 0.900 18 N CB 0.083 38.458 38.487 -0.187 0.000 0.961 18 N HN 0.252 nan 8.380 nan 0.000 0.443 19 Y N -0.082 120.222 120.300 0.005 0.000 2.457 19 Y HA 0.245 4.793 4.550 -0.002 0.000 0.263 19 Y C 0.743 176.643 175.900 -0.001 0.000 1.164 19 Y CA -0.814 57.287 58.100 0.002 0.000 1.274 19 Y CB 0.051 38.511 38.460 0.001 0.000 1.097 19 Y HN 0.002 nan 8.280 nan 0.000 0.523 20 C N 1.989 121.342 119.300 0.088 0.000 2.657 20 C HA 0.091 4.545 4.460 -0.009 0.000 0.404 20 C C 0.846 175.848 174.990 0.019 0.000 1.291 20 C CA -0.943 58.105 59.018 0.049 0.000 2.218 20 C CB -0.235 27.524 27.740 0.031 0.000 2.687 20 C HN 0.396 nan 8.230 nan 0.000 0.634 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 21 N CA 0.000 53.054 53.050 0.007 0.000 0.885 21 N CB 0.000 38.493 38.487 0.010 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667