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 1mu8_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 0.000 176.172 176.300 -0.213 0.000 2.045 355 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 355 D CB 0.000 40.716 40.800 -0.140 0.000 0.688 356 F N 1.730 121.680 119.950 -0.000 0.000 2.399 356 F HA 0.288 4.815 4.527 -0.000 0.000 0.342 356 F C 1.364 177.164 175.800 -0.000 0.000 1.106 356 F CA -0.418 57.582 58.000 -0.000 0.000 1.196 356 F CB 1.205 40.205 39.000 -0.000 0.000 1.163 356 F HN -0.078 nan 8.300 nan 0.000 0.547 357 E N 2.159 122.436 120.200 0.129 0.000 2.338 357 E HA 0.072 4.424 4.350 0.003 0.000 0.272 357 E C -0.696 175.961 176.600 0.096 0.000 1.029 357 E CA -0.791 55.657 56.400 0.080 0.000 0.872 357 E CB 0.584 30.311 29.700 0.044 0.000 1.015 357 E HN 0.480 nan 8.360 nan 0.000 0.417 358 E N 3.429 123.668 120.200 0.065 0.000 2.694 358 E HA -0.023 4.329 4.350 0.003 0.000 0.250 358 E C 0.007 176.633 176.600 0.044 0.000 0.963 358 E CA 0.452 56.882 56.400 0.051 0.000 0.949 358 E CB -0.143 29.577 29.700 0.034 0.000 0.911 358 E HN 0.386 nan 8.360 nan 0.000 0.500 359 I N -0.043 120.551 120.570 0.039 0.000 2.577 359 I HA 0.501 4.673 4.170 0.003 0.000 0.300 359 I C -1.984 174.144 176.117 0.018 0.000 0.990 359 I CA -2.771 58.547 61.300 0.030 0.000 1.283 359 I CB 0.816 38.831 38.000 0.024 0.000 1.411 359 I HN 0.198 nan 8.210 nan 0.000 0.515 360 P HA 0.006 nan 4.420 nan 0.000 0.262 360 P C 0.245 177.549 177.300 0.006 0.000 1.182 360 P CA 0.188 63.294 63.100 0.010 0.000 0.761 360 P CB 0.619 32.325 31.700 0.009 0.000 0.795 361 E N 3.444 123.648 120.200 0.006 0.000 2.267 361 E HA -0.204 4.148 4.350 0.003 0.000 0.197 361 E C 0.464 177.065 176.600 0.001 0.000 0.998 361 E CA 1.002 57.404 56.400 0.003 0.000 0.830 361 E CB -0.303 29.399 29.700 0.003 0.000 0.751 361 E HN 0.663 nan 8.360 nan 0.000 0.491 365 Q N 0.000 119.797 119.800 -0.005 0.000 0.000 365 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 365 Q CA 0.000 55.801 55.803 -0.004 0.000 0.000 365 Q CB 0.000 28.736 28.738 -0.002 0.000 0.000 365 Q HN 0.000 nan 8.270 nan 0.000 0.000