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 1sl3_1_B DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL A 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.188 176.300 -0.187 0.000 2.045 355 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 355 D CB 0.000 40.713 40.800 -0.145 0.000 0.688 356 F N 1.925 121.875 119.950 -0.000 0.000 2.408 356 F HA 0.317 4.844 4.527 -0.000 0.000 0.344 356 F C 1.189 176.989 175.800 -0.000 0.000 1.112 356 F CA -0.606 57.394 58.000 -0.000 0.000 1.096 356 F CB 1.535 40.535 39.000 -0.000 0.000 1.129 356 F HN -0.110 nan 8.300 nan 0.000 0.486 357 E N 2.947 123.245 120.200 0.165 0.000 2.384 357 E HA 0.016 4.372 4.350 0.009 0.000 0.266 357 E C -0.493 176.171 176.600 0.106 0.000 1.012 357 E CA -0.397 56.062 56.400 0.099 0.000 0.901 357 E CB 0.516 30.255 29.700 0.066 0.000 0.967 357 E HN 0.567 nan 8.360 nan 0.000 0.435 358 E N 3.789 124.030 120.200 0.068 0.000 2.480 358 E HA 0.026 4.382 4.350 0.009 0.000 0.258 358 E C 0.164 176.789 176.600 0.041 0.000 0.984 358 E CA 0.110 56.541 56.400 0.050 0.000 0.930 358 E CB 0.272 29.992 29.700 0.034 0.000 0.936 358 E HN 0.389 nan 8.360 nan 0.000 0.466 359 I N 0.184 120.773 120.570 0.032 0.000 2.566 359 I HA 0.474 4.650 4.170 0.009 0.000 0.303 359 I C -2.179 173.946 176.117 0.013 0.000 0.983 359 I CA -2.792 58.522 61.300 0.022 0.000 1.235 359 I CB 0.512 38.519 38.000 0.012 0.000 1.386 359 I HN 0.203 nan 8.210 nan 0.000 0.494 360 P HA -0.054 nan 4.420 nan 0.000 0.266 360 P C 0.198 177.500 177.300 0.003 0.000 1.180 360 P CA 0.254 63.358 63.100 0.007 0.000 0.765 360 P CB 0.520 32.224 31.700 0.006 0.000 0.806 361 E N 2.142 122.344 120.200 0.003 0.000 2.268 361 E HA -0.140 4.216 4.350 0.009 0.000 0.195 361 E C 0.512 177.112 176.600 -0.001 0.000 0.995 361 E CA 0.694 57.094 56.400 0.001 0.000 0.836 361 E CB -0.295 29.406 29.700 0.001 0.000 0.763 361 E HN 0.640 nan 8.360 nan 0.000 0.491 365 A N 0.000 122.816 122.820 -0.007 0.000 0.000 365 A HA 0.000 4.325 4.320 0.009 0.000 0.000 365 A CA 0.000 52.033 52.037 -0.006 0.000 0.000 365 A CB 0.000 18.998 19.000 -0.004 0.000 0.000 365 A HN 0.000 nan 8.150 nan 0.000 0.000