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 1tmu_1_J DATA FIRST_RESID 55 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.202 176.300 -0.164 0.000 2.045 55 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 55 D CB 0.000 40.811 40.800 0.018 0.000 0.688 56 F N 2.933 122.883 119.950 -0.000 0.000 2.411 56 F HA 0.356 4.883 4.527 -0.000 0.000 0.355 56 F C 0.869 176.669 175.800 -0.000 0.000 1.117 56 F CA -0.550 57.450 58.000 -0.000 0.000 1.139 56 F CB 1.053 40.053 39.000 -0.000 0.000 1.120 56 F HN -0.073 nan 8.300 nan 0.000 0.493 57 E N 3.477 123.738 120.200 0.101 0.000 2.481 57 E HA -0.058 4.292 4.350 0.000 0.000 0.263 57 E C -0.071 176.586 176.600 0.094 0.000 0.992 57 E CA -0.653 55.790 56.400 0.071 0.000 0.938 57 E CB 0.576 30.299 29.700 0.038 0.000 0.933 57 E HN 0.524 nan 8.360 nan 0.000 0.453 58 E N 4.956 125.195 120.200 0.065 0.000 2.376 58 E HA 0.048 4.398 4.350 0.000 0.000 0.266 58 E C 0.078 176.704 176.600 0.044 0.000 1.009 58 E CA -0.165 56.268 56.400 0.054 0.000 0.902 58 E CB 0.196 29.919 29.700 0.038 0.000 0.972 58 E HN 0.487 nan 8.360 nan 0.000 0.439 59 I N -0.440 120.154 120.570 0.040 0.000 2.577 59 I HA 0.482 4.652 4.170 0.000 0.000 0.300 59 I C -2.129 173.999 176.117 0.018 0.000 0.990 59 I CA -2.572 58.745 61.300 0.029 0.000 1.283 59 I CB 0.459 38.475 38.000 0.027 0.000 1.411 59 I HN 0.183 nan 8.210 nan 0.000 0.515 60 P HA 0.084 nan 4.420 nan 0.000 0.268 60 P C -0.047 177.257 177.300 0.007 0.000 1.208 60 P CA -0.022 63.084 63.100 0.010 0.000 0.777 60 P CB 0.506 32.211 31.700 0.009 0.000 0.875 61 E N 0.266 120.469 120.200 0.005 0.000 2.268 61 E HA -0.129 4.221 4.350 0.000 0.000 0.195 61 E C 0.533 177.134 176.600 0.001 0.000 0.995 61 E CA 0.564 56.965 56.400 0.003 0.000 0.836 61 E CB 0.111 29.813 29.700 0.002 0.000 0.763 61 E HN 0.650 nan 8.360 nan 0.000 0.491 65 Q N 0.000 119.795 119.800 -0.009 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 55.798 55.803 -0.007 0.000 0.000 65 Q CB 0.000 28.733 28.738 -0.008 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000