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 1aou_1_P DATA FIRST_RESID 201 DATA SEQUENCE EPQXEEIPIY L 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 201 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 201 E C 0.000 176.590 176.600 -0.016 0.000 1.382 201 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 201 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 202 P HA 0.111 4.525 4.420 -0.010 0.000 0.279 202 P C -0.954 176.341 177.300 -0.009 0.000 1.282 202 P CA -0.334 62.759 63.100 -0.011 0.000 0.788 202 P CB 0.358 32.051 31.700 -0.011 0.000 1.139 206 E N 0.484 120.685 120.200 0.002 0.000 2.272 206 E HA 0.216 4.570 4.350 0.007 0.000 0.269 206 E C -0.897 175.710 176.600 0.013 0.000 0.877 206 E CA -0.589 55.815 56.400 0.007 0.000 0.755 206 E CB 2.430 32.133 29.700 0.005 0.000 1.192 206 E HN 0.208 8.568 8.360 -0.000 0.000 0.422 207 I N 3.270 123.850 120.570 0.016 0.000 2.151 207 I HA -0.230 3.954 4.170 0.024 0.000 0.243 207 I C -0.901 175.239 176.117 0.037 0.000 1.080 207 I CA 1.461 62.775 61.300 0.024 0.000 1.339 207 I CB -1.225 36.788 38.000 0.022 0.000 1.039 207 I HN 0.473 8.691 8.210 0.014 0.000 0.409 208 P HA 0.156 4.622 4.420 0.075 0.000 0.277 208 P C -1.856 175.471 177.300 0.045 0.000 1.240 208 P CA -0.433 62.699 63.100 0.053 0.000 0.798 208 P CB 0.810 32.535 31.700 0.041 0.000 0.979 209 I N -1.936 118.673 120.570 0.064 0.000 5.393 209 I HA 0.082 4.246 4.170 -0.009 0.000 0.340 209 I C -0.546 175.560 176.117 -0.019 0.000 1.117 209 I CA 0.469 61.768 61.300 -0.001 0.000 1.603 209 I CB 1.151 39.121 38.000 -0.050 0.000 1.948 209 I HN 0.074 8.355 8.210 0.118 0.000 0.653 210 Y N 0.426 120.726 120.300 -0.000 0.000 2.130 210 Y HA -0.190 4.360 4.550 -0.000 0.000 0.383 210 Y C 1.398 177.298 175.900 -0.000 0.000 1.258 210 Y CA 1.483 59.583 58.100 -0.000 0.000 1.776 210 Y CB 0.193 38.653 38.460 -0.000 0.000 1.501 210 Y HN -0.296 8.146 8.280 0.269 0.000 0.719 211 L N 0.000 121.367 121.223 0.240 0.000 0.000 211 L HA 0.000 4.385 4.340 0.075 0.000 0.000 211 L CA 0.000 54.911 54.840 0.118 0.000 0.000 211 L CB 0.000 42.121 42.059 0.103 0.000 0.000 211 L HN 0.000 8.463 8.230 0.388 0.000 0.000