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 1mu6_1_C DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.177 176.300 -0.206 0.000 2.045 355 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 355 D CB 0.000 40.710 40.800 -0.149 0.000 0.688 356 F N 1.818 121.768 119.950 -0.000 0.000 2.384 356 F HA 0.313 4.840 4.527 -0.000 0.000 0.338 356 F C 1.291 177.091 175.800 -0.000 0.000 1.103 356 F CA -0.496 57.504 58.000 -0.000 0.000 1.157 356 F CB 1.306 40.306 39.000 -0.000 0.000 1.167 356 F HN -0.088 nan 8.300 nan 0.000 0.529 357 E N 2.094 122.386 120.200 0.153 0.000 2.338 357 E HA 0.082 4.436 4.350 0.007 0.000 0.272 357 E C -0.733 175.927 176.600 0.100 0.000 1.029 357 E CA -0.789 55.665 56.400 0.091 0.000 0.872 357 E CB 0.587 30.320 29.700 0.055 0.000 1.015 357 E HN 0.471 nan 8.360 nan 0.000 0.417 358 E N 3.497 123.737 120.200 0.067 0.000 2.585 358 E HA -0.006 4.348 4.350 0.007 0.000 0.252 358 E C -0.010 176.614 176.600 0.041 0.000 0.981 358 E CA 0.435 56.865 56.400 0.050 0.000 0.943 358 E CB -0.130 29.590 29.700 0.033 0.000 0.923 358 E HN 0.395 nan 8.360 nan 0.000 0.486 359 I N -0.166 120.425 120.570 0.035 0.000 2.577 359 I HA 0.495 4.669 4.170 0.007 0.000 0.300 359 I C -1.975 174.151 176.117 0.015 0.000 0.990 359 I CA -2.811 58.504 61.300 0.025 0.000 1.283 359 I CB 0.775 38.785 38.000 0.017 0.000 1.411 359 I HN 0.198 nan 8.210 nan 0.000 0.515 360 P HA -0.025 nan 4.420 nan 0.000 0.261 360 P C 0.288 177.591 177.300 0.005 0.000 1.183 360 P CA 0.267 63.372 63.100 0.008 0.000 0.761 360 P CB 0.560 32.264 31.700 0.007 0.000 0.785 361 E N 3.602 123.804 120.200 0.004 0.000 2.267 361 E HA -0.210 4.144 4.350 0.007 0.000 0.197 361 E C 0.520 177.120 176.600 0.000 0.000 0.998 361 E CA 1.018 57.419 56.400 0.002 0.000 0.830 361 E CB -0.290 29.412 29.700 0.002 0.000 0.751 361 E HN 0.673 nan 8.360 nan 0.000 0.491 365 Q N 0.000 119.796 119.800 -0.006 0.000 0.000 365 Q HA 0.000 4.344 4.340 0.007 0.000 0.000 365 Q CA 0.000 55.800 55.803 -0.005 0.000 0.000 365 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 365 Q HN 0.000 nan 8.270 nan 0.000 0.000