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 2k2r_1_B DATA FIRST_RESID 1 DATA SEQUENCE DLDALLADLE 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 1 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 L N 2.130 123.353 121.223 -0.000 0.000 1.973 2 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 2 L C 1.039 177.909 176.870 -0.000 0.000 1.073 2 L CA 2.803 57.643 54.840 -0.000 0.000 0.746 2 L CB -0.992 41.067 42.059 -0.000 0.000 0.891 2 L HN -0.209 8.021 8.230 -0.000 0.000 0.433 3 D N -1.308 119.092 120.400 -0.000 0.000 2.191 3 D HA -0.297 4.343 4.640 -0.000 0.000 0.195 3 D C 2.037 178.337 176.300 -0.000 0.000 1.003 3 D CA 3.475 57.475 54.000 -0.000 0.000 0.867 3 D CB -0.165 40.635 40.800 -0.000 0.000 0.926 3 D HN 0.193 8.563 8.370 -0.000 0.000 0.450 4 A N -1.255 121.565 122.820 -0.000 0.000 1.872 4 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 4 A C 2.105 179.689 177.584 -0.000 0.000 1.187 4 A CA 2.559 54.596 52.037 -0.000 0.000 0.614 4 A CB -0.554 18.446 19.000 -0.000 0.000 0.826 4 A HN -0.154 7.980 8.150 -0.000 0.016 0.442 5 L N -1.808 119.415 121.223 -0.000 0.000 2.051 5 L HA -0.429 3.911 4.340 -0.000 0.000 0.214 5 L C 2.376 179.246 176.870 -0.000 0.000 1.076 5 L CA 2.967 57.807 54.840 -0.000 0.000 0.758 5 L CB -0.068 41.991 42.059 -0.000 0.000 0.890 5 L HN -0.282 7.948 8.230 -0.000 0.000 0.433 6 L N -1.907 119.316 121.223 -0.000 0.000 2.202 6 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 6 L C 1.119 177.989 176.870 -0.000 0.000 1.083 6 L CA 2.144 56.984 54.840 -0.000 0.000 0.790 6 L CB -0.085 41.974 42.059 -0.000 0.000 0.942 6 L HN -0.447 7.774 8.230 -0.000 0.009 0.452 7 A N -1.484 121.336 122.820 -0.000 0.000 2.131 7 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 7 A C 1.075 178.659 177.584 -0.000 0.000 1.158 7 A CA 2.793 54.830 52.037 -0.000 0.000 0.665 7 A CB -0.753 18.247 19.000 -0.000 0.000 0.795 7 A HN -0.218 7.856 8.150 -0.000 0.076 0.460 8 D N -3.188 117.212 120.400 -0.000 0.000 2.422 8 D HA 0.029 4.669 4.640 -0.000 0.000 0.218 8 D C 1.007 177.307 176.300 -0.000 0.000 1.047 8 D CA 0.790 54.790 54.000 -0.000 0.000 0.885 8 D CB 1.396 42.196 40.800 -0.000 0.000 1.035 8 D HN -0.508 7.799 8.370 -0.000 0.063 0.502 9 L N 0.047 121.270 121.223 -0.000 0.000 2.552 9 L HA -0.032 4.308 4.340 -0.000 0.000 0.227 9 L C 0.232 177.102 176.870 -0.000 0.000 1.146 9 L CA 0.458 55.298 54.840 -0.000 0.000 0.858 9 L CB 0.818 42.877 42.059 -0.000 0.000 0.969 9 L HN -0.643 7.484 8.230 -0.000 0.102 0.451 10 E N 0.000 120.200 120.200 -0.000 0.000 2.725 10 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 10 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 10 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 10 E HN 0.000 8.297 8.360 -0.000 0.063 0.440