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 3f68_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEE 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 0.000 176.162 176.300 -0.229 0.000 2.045 55 D CA 0.000 53.935 54.000 -0.108 0.000 0.868 55 D CB 0.000 40.693 40.800 -0.178 0.000 0.688 56 F N 2.556 122.506 119.950 -0.000 0.000 2.391 56 F HA 0.316 4.843 4.527 -0.000 0.000 0.359 56 F C 0.690 176.490 175.800 -0.000 0.000 1.122 56 F CA -0.674 57.327 58.000 -0.000 0.000 1.120 56 F CB 1.287 40.287 39.000 -0.000 0.000 1.142 56 F HN -0.085 nan 8.300 nan 0.000 0.483 57 E N 3.132 123.418 120.200 0.144 0.000 2.558 57 E HA 0.124 4.479 4.350 0.009 0.000 0.255 57 E C 0.209 176.885 176.600 0.127 0.000 0.968 57 E CA -0.121 56.340 56.400 0.101 0.000 0.939 57 E CB 0.555 30.294 29.700 0.065 0.000 0.921 57 E HN 0.737 nan 8.360 nan 0.000 0.477 58 E N 3.904 124.154 120.200 0.085 0.000 2.398 58 E HA 0.255 4.610 4.350 0.009 0.000 0.263 58 E C 0.121 176.748 176.600 0.045 0.000 1.046 58 E CA 0.193 56.631 56.400 0.063 0.000 0.908 58 E CB 0.109 29.834 29.700 0.042 0.000 0.963 58 E HN 0.550 nan 8.360 nan 0.000 0.431 59 I N -1.073 119.513 120.570 0.027 0.000 2.834 59 I HA 0.610 4.786 4.170 0.009 0.000 0.305 59 I C -1.942 174.182 176.117 0.012 0.000 1.008 59 I CA -2.116 59.195 61.300 0.018 0.000 1.273 59 I CB 0.367 38.369 38.000 0.003 0.000 1.432 59 I HN 0.325 nan 8.210 nan 0.000 0.557 60 P HA 0.142 nan 4.420 nan 0.000 0.266 60 P C 0.651 177.953 177.300 0.003 0.000 1.193 60 P CA 0.350 63.454 63.100 0.007 0.000 0.770 60 P CB 0.320 32.023 31.700 0.006 0.000 0.836 61 E N 0.823 121.024 120.200 0.003 0.000 2.160 61 E HA -0.091 4.265 4.350 0.009 0.000 0.195 61 E C 1.164 177.763 176.600 -0.002 0.000 0.991 61 E CA 1.779 58.179 56.400 0.000 0.000 0.810 61 E CB -1.274 28.427 29.700 0.001 0.000 0.742 61 E HN 0.839 nan 8.360 nan 0.000 0.466 62 E N 0.000 120.199 120.200 -0.001 0.000 2.725 62 E HA 0.000 4.355 4.350 0.009 0.000 0.291 62 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 62 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440