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 1hag_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 0.000 176.129 176.300 -0.286 0.000 2.045 55 D CA 0.000 53.874 54.000 -0.210 0.000 0.868 55 D CB 0.000 40.633 40.800 -0.278 0.000 0.688 56 F N 3.289 123.239 119.950 -0.000 0.000 2.539 56 F HA 0.140 4.667 4.527 -0.000 0.000 0.393 56 F C 1.222 177.022 175.800 -0.000 0.000 1.032 56 F CA 0.530 58.530 58.000 -0.000 0.000 1.120 56 F CB 0.040 39.039 39.000 -0.000 0.000 1.014 56 F HN -0.047 nan 8.300 nan 0.000 0.546 57 E N 2.899 123.159 120.200 0.100 0.000 2.398 57 E HA 0.062 4.416 4.350 0.006 0.000 0.263 57 E C -0.531 176.135 176.600 0.110 0.000 1.046 57 E CA -0.750 55.695 56.400 0.074 0.000 0.908 57 E CB 0.591 30.315 29.700 0.041 0.000 0.963 57 E HN 0.496 nan 8.360 nan 0.000 0.431 58 E N 3.103 123.345 120.200 0.071 0.000 2.344 58 E HA 0.201 4.554 4.350 0.006 0.000 0.270 58 E C -0.206 176.423 176.600 0.048 0.000 1.021 58 E CA 0.029 56.464 56.400 0.058 0.000 0.887 58 E CB 0.553 30.277 29.700 0.040 0.000 0.997 58 E HN 0.460 nan 8.360 nan 0.000 0.429 59 I N -0.767 119.827 120.570 0.041 0.000 2.525 59 I HA 0.539 4.712 4.170 0.006 0.000 0.301 59 I C -2.131 173.997 176.117 0.019 0.000 0.992 59 I CA -2.881 58.438 61.300 0.030 0.000 1.162 59 I CB 1.116 39.133 38.000 0.028 0.000 1.332 59 I HN 0.256 nan 8.210 nan 0.000 0.458 60 P HA -0.068 nan 4.420 nan 0.000 0.259 60 P C 0.381 177.685 177.300 0.007 0.000 1.155 60 P CA 0.341 63.447 63.100 0.010 0.000 0.759 60 P CB 0.432 32.138 31.700 0.009 0.000 0.753 61 E N 2.624 122.827 120.200 0.007 0.000 2.339 61 E HA -0.215 4.139 4.350 0.006 0.000 0.201 61 E C 0.231 176.832 176.600 0.002 0.000 1.015 61 E CA 1.127 57.530 56.400 0.004 0.000 0.841 61 E CB -0.240 29.462 29.700 0.004 0.000 0.754 61 E HN 0.702 nan 8.360 nan 0.000 0.508 64 L N 0.000 121.220 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.343 4.340 0.006 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 64 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502