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 2uuk_1_H 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 0.000 176.235 176.300 -0.108 0.000 2.045 55 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 55 D CB 0.000 40.744 40.800 -0.093 0.000 0.688 56 F N 2.546 122.496 119.950 -0.000 0.000 2.396 56 F HA 0.331 4.858 4.527 -0.000 0.000 0.343 56 F C 0.963 176.763 175.800 -0.000 0.000 1.104 56 F CA -0.343 57.657 58.000 -0.000 0.000 1.161 56 F CB 0.940 39.940 39.000 -0.000 0.000 1.146 56 F HN -0.204 nan 8.300 nan 0.000 0.522 57 E N 2.211 122.498 120.200 0.146 0.000 2.384 57 E HA 0.021 4.372 4.350 0.000 0.000 0.266 57 E C -0.587 176.076 176.600 0.106 0.000 1.012 57 E CA -0.588 55.867 56.400 0.091 0.000 0.901 57 E CB 0.545 30.278 29.700 0.055 0.000 0.967 57 E HN 0.516 nan 8.360 nan 0.000 0.435 58 E N 2.987 123.228 120.200 0.069 0.000 2.452 58 E HA 0.045 4.395 4.350 0.000 0.000 0.261 58 E C 0.048 176.673 176.600 0.042 0.000 0.987 58 E CA 0.309 56.740 56.400 0.050 0.000 0.926 58 E CB 0.298 30.019 29.700 0.034 0.000 0.934 58 E HN 0.387 nan 8.360 nan 0.000 0.452 59 I N -0.669 119.920 120.570 0.032 0.000 2.783 59 I HA 0.553 4.723 4.170 0.000 0.000 0.312 59 I C -2.026 174.100 176.117 0.015 0.000 0.988 59 I CA -2.733 58.581 61.300 0.023 0.000 1.182 59 I CB 0.716 38.725 38.000 0.016 0.000 1.368 59 I HN 0.228 nan 8.210 nan 0.000 0.511 60 P HA 0.043 nan 4.420 nan 0.000 0.266 60 P C 0.397 177.699 177.300 0.005 0.000 1.195 60 P CA -0.198 62.907 63.100 0.008 0.000 0.768 60 P CB 0.512 32.216 31.700 0.007 0.000 0.838 61 E N 2.725 122.927 120.200 0.004 0.000 2.171 61 E HA -0.217 4.133 4.350 0.000 0.000 0.197 61 E C 0.367 176.967 176.600 -0.000 0.000 0.997 61 E CA 0.832 57.233 56.400 0.002 0.000 0.810 61 E CB -0.380 29.322 29.700 0.002 0.000 0.738 61 E HN 0.690 nan 8.360 nan 0.000 0.467 64 L N 0.000 121.219 121.223 -0.007 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 64 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502