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 1dwe_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 0.000 176.146 176.300 -0.257 0.000 2.045 1 D CA 0.000 53.897 54.000 -0.172 0.000 0.868 1 D CB 0.000 40.670 40.800 -0.217 0.000 0.688 2 F N 1.384 121.334 119.950 -0.000 0.000 2.412 2 F HA 0.339 4.866 4.527 0.000 0.000 0.348 2 F C 1.208 177.009 175.800 0.002 0.000 1.102 2 F CA 0.051 58.051 58.000 -0.001 0.000 1.196 2 F CB 1.093 40.092 39.000 -0.002 0.000 1.144 2 F HN 0.128 nan 8.300 nan 0.000 0.541 3 E N 1.715 122.034 120.200 0.199 0.000 2.392 3 E HA 0.115 4.466 4.350 0.001 0.000 0.259 3 E C -0.360 176.316 176.600 0.128 0.000 1.108 3 E CA -0.568 55.904 56.400 0.120 0.000 0.916 3 E CB 0.586 30.336 29.700 0.082 0.000 0.989 3 E HN 0.587 nan 8.360 nan 0.000 0.432 4 E N 2.056 122.307 120.200 0.086 0.000 2.301 4 E HA 0.327 4.678 4.350 0.001 0.000 0.275 4 E C -0.054 176.586 176.600 0.067 0.000 1.030 4 E CA -0.476 55.968 56.400 0.072 0.000 0.852 4 E CB 0.712 30.447 29.700 0.058 0.000 1.060 4 E HN 0.412 nan 8.360 nan 0.000 0.401 5 I N -1.425 119.184 120.570 0.064 0.000 2.783 5 I HA 0.479 4.650 4.170 0.001 0.000 0.312 5 I C -2.235 173.960 176.117 0.129 0.000 0.988 5 I CA -3.144 58.208 61.300 0.086 0.000 1.182 5 I CB 0.746 38.777 38.000 0.051 0.000 1.368 5 I HN 0.329 nan 8.210 nan 0.000 0.511 6 P HA -0.010 nan 4.420 nan 0.000 0.264 6 P C 0.376 177.749 177.300 0.122 0.000 1.183 6 P CA 0.072 63.256 63.100 0.140 0.000 0.763 6 P CB 0.378 32.159 31.700 0.136 0.000 0.807 7 E N 2.407 122.630 120.200 0.039 0.000 2.333 7 E HA -0.217 4.134 4.350 0.001 0.000 0.198 7 E C 1.559 178.144 176.600 -0.026 0.000 1.007 7 E CA 1.672 58.084 56.400 0.019 0.000 0.845 7 E CB -0.993 28.712 29.700 0.007 0.000 0.766 7 E HN 0.598 nan 8.360 nan 0.000 0.507 8 E N 1.449 121.578 120.200 -0.117 0.000 2.171 8 E HA -0.208 4.143 4.350 0.001 0.000 0.197 8 E C 1.643 178.101 176.600 -0.236 0.000 0.997 8 E CA 1.658 57.917 56.400 -0.235 0.000 0.810 8 E CB -1.149 28.313 29.700 -0.396 0.000 0.738 8 E HN 0.572 nan 8.360 nan 0.000 0.467 9 Y N -0.665 119.628 120.300 -0.012 0.000 2.448 9 Y HA 0.299 4.849 4.550 0.001 0.000 0.289 9 Y C 1.946 177.833 175.900 -0.020 0.000 1.114 9 Y CA 0.386 58.476 58.100 -0.016 0.000 1.235 9 Y CB 0.297 38.745 38.460 -0.019 0.000 1.045 9 Y HN 0.117 nan 8.280 nan 0.000 0.554 10 L N 1.228 122.531 121.223 0.134 0.000 2.779 10 L HA 0.105 4.446 4.340 0.001 0.000 0.239 10 L C 0.322 177.211 176.870 0.032 0.000 1.245 10 L CA 0.172 55.052 54.840 0.066 0.000 1.064 10 L CB -0.857 41.231 42.059 0.049 0.000 1.350 10 L HN 0.311 nan 8.230 nan 0.000 0.455 11 Q N 0.000 119.815 119.800 0.025 0.000 0.000 11 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 11 Q CA 0.000 55.807 55.803 0.006 0.000 0.000 11 Q CB 0.000 28.741 28.738 0.006 0.000 0.000 11 Q HN 0.000 nan 8.270 nan 0.000 0.000