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 1dwd_1_I DATA FIRST_RESID 1 DATA SEQUENCE DFEEIPEEYL Q 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.165 176.300 -0.226 0.000 2.045 1 D CA 0.000 53.902 54.000 -0.163 0.000 0.868 1 D CB 0.000 40.654 40.800 -0.243 0.000 0.688 2 F N 1.377 121.327 119.950 -0.000 0.000 2.518 2 F HA 0.289 4.816 4.527 0.000 0.000 0.359 2 F C 1.325 177.126 175.800 0.002 0.000 1.118 2 F CA 0.324 58.324 58.000 -0.001 0.000 1.287 2 F CB 0.736 39.735 39.000 -0.002 0.000 1.132 2 F HN 0.110 nan 8.300 nan 0.000 0.587 3 E N 1.753 122.064 120.200 0.186 0.000 2.373 3 E HA 0.096 4.447 4.350 0.001 0.000 0.263 3 E C -0.314 176.363 176.600 0.129 0.000 1.073 3 E CA -0.557 55.911 56.400 0.114 0.000 0.894 3 E CB 0.590 30.335 29.700 0.076 0.000 1.008 3 E HN 0.576 nan 8.360 nan 0.000 0.420 4 E N 2.867 123.120 120.200 0.088 0.000 2.289 4 E HA 0.245 4.596 4.350 0.001 0.000 0.278 4 E C 0.106 176.748 176.600 0.070 0.000 1.032 4 E CA -0.441 56.004 56.400 0.075 0.000 0.854 4 E CB 0.590 30.326 29.700 0.059 0.000 1.046 4 E HN 0.412 nan 8.360 nan 0.000 0.409 5 I N -0.833 119.777 120.570 0.068 0.000 2.834 5 I HA 0.425 4.596 4.170 0.001 0.000 0.305 5 I C -2.142 174.056 176.117 0.135 0.000 1.008 5 I CA -2.950 58.404 61.300 0.090 0.000 1.273 5 I CB 0.312 38.345 38.000 0.054 0.000 1.432 5 I HN 0.343 nan 8.210 nan 0.000 0.557 6 P HA 0.026 nan 4.420 nan 0.000 0.264 6 P C 0.326 177.707 177.300 0.136 0.000 1.193 6 P CA -0.033 63.158 63.100 0.152 0.000 0.763 6 P CB 0.427 32.214 31.700 0.145 0.000 0.810 7 E N 2.130 122.357 120.200 0.044 0.000 2.333 7 E HA -0.240 4.111 4.350 0.001 0.000 0.198 7 E C 1.505 178.086 176.600 -0.032 0.000 1.007 7 E CA 1.570 57.982 56.400 0.020 0.000 0.845 7 E CB -0.695 29.011 29.700 0.009 0.000 0.766 7 E HN 0.560 nan 8.360 nan 0.000 0.507 8 E N 1.486 121.603 120.200 -0.139 0.000 2.160 8 E HA -0.195 4.156 4.350 0.001 0.000 0.195 8 E C 1.528 177.988 176.600 -0.235 0.000 0.991 8 E CA 1.542 57.794 56.400 -0.246 0.000 0.810 8 E CB -1.132 28.318 29.700 -0.416 0.000 0.742 8 E HN 0.584 nan 8.360 nan 0.000 0.466 9 Y N -0.514 119.780 120.300 -0.011 0.000 2.475 9 Y HA 0.275 4.825 4.550 0.001 0.000 0.289 9 Y C 2.120 178.009 175.900 -0.019 0.000 1.121 9 Y CA 0.580 58.671 58.100 -0.015 0.000 1.257 9 Y CB 0.264 38.713 38.460 -0.018 0.000 1.026 9 Y HN 0.147 nan 8.280 nan 0.000 0.555 10 L N -0.430 120.865 121.223 0.121 0.000 2.592 10 L HA 0.261 4.602 4.340 0.001 0.000 0.227 10 L C 0.873 177.760 176.870 0.029 0.000 1.127 10 L CA 0.522 55.400 54.840 0.063 0.000 0.884 10 L CB -0.402 41.687 42.059 0.050 0.000 1.065 10 L HN 0.269 nan 8.230 nan 0.000 0.457 11 Q N 0.000 119.809 119.800 0.015 0.000 0.000 11 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 11 Q CA 0.000 nan 55.803 nan 0.000 0.000 11 Q CB 0.000 nan 28.738 nan 0.000 0.000 11 Q HN 0.000 nan 8.270 nan 0.000 0.000