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 1tom_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 0.000 176.238 176.300 -0.104 0.000 2.045 55 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 55 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 56 F N 2.183 122.133 119.950 -0.000 0.000 2.429 56 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 56 F C 1.394 177.194 175.800 -0.000 0.000 1.109 56 F CA -0.075 57.925 58.000 -0.000 0.000 1.232 56 F CB 0.980 39.980 39.000 -0.000 0.000 1.157 56 F HN -0.098 nan 8.300 nan 0.000 0.564 57 E N 1.228 121.505 120.200 0.128 0.000 2.373 57 E HA 0.113 4.462 4.350 -0.003 0.000 0.263 57 E C -0.812 175.850 176.600 0.104 0.000 1.073 57 E CA -0.818 55.630 56.400 0.079 0.000 0.894 57 E CB 0.672 30.397 29.700 0.042 0.000 1.008 57 E HN 0.449 nan 8.360 nan 0.000 0.420 58 E N 2.398 122.638 120.200 0.066 0.000 2.344 58 E HA 0.134 4.483 4.350 -0.003 0.000 0.270 58 E C -0.188 176.440 176.600 0.047 0.000 1.021 58 E CA 0.068 56.500 56.400 0.053 0.000 0.887 58 E CB 0.285 30.006 29.700 0.035 0.000 0.997 58 E HN 0.339 nan 8.360 nan 0.000 0.429 59 I N -0.308 120.288 120.570 0.042 0.000 2.713 59 I HA 0.431 4.599 4.170 -0.003 0.000 0.300 59 I C -1.765 174.365 176.117 0.021 0.000 1.009 59 I CA -2.554 58.766 61.300 0.033 0.000 1.305 59 I CB 0.440 38.457 38.000 0.028 0.000 1.430 59 I HN 0.242 nan 8.210 nan 0.000 0.546 60 P HA -0.033 nan 4.420 nan 0.000 0.258 60 P C 0.287 177.592 177.300 0.009 0.000 1.172 60 P CA 0.376 63.483 63.100 0.012 0.000 0.762 60 P CB 0.713 32.419 31.700 0.011 0.000 0.764 61 E N 3.279 123.483 120.200 0.007 0.000 2.169 61 E HA -0.240 4.108 4.350 -0.003 0.000 0.202 61 E C 1.143 177.745 176.600 0.003 0.000 1.016 61 E CA 1.949 58.352 56.400 0.005 0.000 0.817 61 E CB -0.409 29.294 29.700 0.004 0.000 0.736 61 E HN 0.703 nan 8.360 nan 0.000 0.462 64 L N 0.000 121.221 121.223 -0.004 0.000 2.949 64 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 64 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502