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 2w44_1_E DATA FIRST_RESID 5 DATA SEQUENCE QcCTSIcSLY QLENYCN 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.041 176.000 0.068 0.000 1.003 5 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 5 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 6 c N -0.061 118.587 118.600 0.080 0.000 3.188 6 c HA 0.330 4.901 4.570 0.001 0.000 0.315 6 c C 2.307 176.415 174.090 0.030 0.000 1.285 6 c CA 0.533 56.897 56.329 0.059 0.000 1.729 6 c CB -0.342 42.208 42.510 0.067 0.000 2.257 6 c HN 0.705 nan 8.230 nan 0.000 0.645 7 C N 1.459 120.776 119.300 0.029 0.000 2.468 7 C HA -0.012 4.449 4.460 0.001 0.000 0.277 7 C C 2.342 177.341 174.990 0.015 0.000 1.400 7 C CA 1.662 60.689 59.018 0.016 0.000 1.770 7 C CB -1.428 26.322 27.740 0.016 0.000 1.905 7 C HN 0.788 nan 8.230 nan 0.000 0.519 8 T N -1.972 112.594 114.554 0.020 0.000 3.174 8 T HA 0.323 4.674 4.350 0.001 0.000 0.269 8 T C 0.096 174.806 174.700 0.018 0.000 1.017 8 T CA 0.157 62.267 62.100 0.017 0.000 0.899 8 T CB -0.129 68.749 68.868 0.017 0.000 1.077 8 T HN 0.472 nan 8.240 nan 0.000 0.552 9 S N 0.478 116.190 115.700 0.020 0.000 2.597 9 S HA 0.481 4.952 4.470 0.001 0.000 0.274 9 S C -1.100 173.514 174.600 0.023 0.000 1.132 9 S CA -1.273 56.939 58.200 0.021 0.000 0.835 9 S CB 0.338 63.551 63.200 0.023 0.000 1.092 9 S HN 0.305 nan 8.310 nan 0.000 0.457 10 I N 1.427 122.011 120.570 0.022 0.000 2.347 10 I HA 0.206 4.376 4.170 0.001 0.000 0.294 10 I C 0.166 176.305 176.117 0.037 0.000 1.090 10 I CA -0.392 60.922 61.300 0.024 0.000 1.314 10 I CB -0.253 37.760 38.000 0.021 0.000 1.423 10 I HN 0.574 nan 8.210 nan 0.000 0.503 11 c N 4.930 123.556 118.600 0.044 0.000 2.652 11 c HA 0.199 4.770 4.570 0.001 0.000 0.412 11 c C 1.273 175.407 174.090 0.072 0.000 1.294 11 c CA -0.566 55.802 56.329 0.064 0.000 2.127 11 c CB 0.212 42.771 42.510 0.082 0.000 2.691 11 c HN 0.877 nan 8.230 nan 0.000 0.615 12 S N 3.105 118.867 115.700 0.103 0.000 2.585 12 S HA 0.241 4.712 4.470 0.001 0.000 0.273 12 S C 0.881 175.561 174.600 0.134 0.000 1.339 12 S CA -0.576 57.716 58.200 0.153 0.000 1.028 12 S CB 0.327 63.673 63.200 0.244 0.000 0.906 12 S HN 0.622 nan 8.310 nan 0.000 0.528 13 L N 0.622 121.893 121.223 0.079 0.000 2.201 13 L HA -0.101 4.239 4.340 0.001 0.000 0.212 13 L C 2.097 178.942 176.870 -0.042 0.000 1.105 13 L CA 1.279 56.100 54.840 -0.031 0.000 0.775 13 L CB -0.863 41.125 42.059 -0.120 0.000 0.913 13 L HN 0.746 nan 8.230 nan 0.000 0.440 14 Y N 0.690 121.004 120.300 0.023 0.000 2.081 14 Y HA -0.340 4.211 4.550 0.000 0.000 0.280 14 Y C 2.887 178.808 175.900 0.036 0.000 1.163 14 Y CA 1.736 59.851 58.100 0.025 0.000 1.135 14 Y CB -0.593 37.878 38.460 0.019 0.000 0.970 14 Y HN 0.178 nan 8.280 nan 0.000 0.498 15 Q N -0.202 119.728 119.800 0.218 0.000 2.079 15 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 15 Q C 2.232 178.326 176.000 0.157 0.000 0.974 15 Q CA 1.497 57.390 55.803 0.150 0.000 0.840 15 Q CB -0.329 28.486 28.738 0.129 0.000 0.898 15 Q HN 0.495 nan 8.270 nan 0.000 0.430 16 L N 0.490 121.803 121.223 0.150 0.000 2.265 16 L HA -0.182 4.158 4.340 0.001 0.000 0.215 16 L C 2.109 179.091 176.870 0.188 0.000 1.117 16 L CA 0.853 55.804 54.840 0.186 0.000 0.782 16 L CB -0.249 41.848 42.059 0.063 0.000 0.914 16 L HN 0.237 nan 8.230 nan 0.000 0.441 17 E N 0.327 120.595 120.200 0.113 0.000 2.331 17 E HA -0.216 4.135 4.350 0.001 0.000 0.199 17 E C 1.620 178.279 176.600 0.097 0.000 1.008 17 E CA 0.685 57.134 56.400 0.082 0.000 0.843 17 E CB 0.098 29.827 29.700 0.048 0.000 0.761 17 E HN 0.424 nan 8.360 nan 0.000 0.507 18 N N -0.941 117.827 118.700 0.112 0.000 2.396 18 N HA -0.113 4.628 4.740 0.001 0.000 0.180 18 N C 0.548 176.072 175.510 0.023 0.000 1.028 18 N CA 0.811 53.886 53.050 0.041 0.000 0.893 18 N CB -0.019 38.457 38.487 -0.018 0.000 0.967 18 N HN 0.312 nan 8.380 nan 0.000 0.440 19 Y N -0.206 120.099 120.300 0.008 0.000 2.519 19 Y HA 0.144 4.694 4.550 0.001 0.000 0.287 19 Y C 0.961 176.862 175.900 0.002 0.000 1.128 19 Y CA -0.376 57.727 58.100 0.005 0.000 1.282 19 Y CB 0.035 38.498 38.460 0.004 0.000 1.027 19 Y HN -0.064 nan 8.280 nan 0.000 0.551 20 C N 1.765 121.152 119.300 0.145 0.000 2.700 20 C HA 0.026 4.487 4.460 0.001 0.000 0.397 20 C C 0.872 175.895 174.990 0.054 0.000 1.301 20 C CA -0.995 58.072 59.018 0.082 0.000 2.219 20 C CB -0.301 27.471 27.740 0.053 0.000 2.699 20 C HN 0.381 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.724 118.700 0.040 0.000 0.000 21 N HA 0.000 4.741 4.740 0.001 0.000 0.000 21 N CA 0.000 53.066 53.050 0.027 0.000 0.000 21 N CB 0.000 38.501 38.487 0.022 0.000 0.000 21 N HN 0.000 nan 8.380 nan 0.000 0.000