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 1thr_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.226 110.034 108.800 0.014 0.000 2.196 2 G HA2 -0.224 3.738 3.960 0.004 0.000 0.268 2 G HA3 -0.224 3.738 3.960 0.004 0.000 0.268 2 G C -0.268 174.645 174.900 0.022 0.000 0.975 2 G CA 0.835 45.943 45.100 0.014 0.000 0.648 2 G HN 1.363 nan 8.290 nan 0.000 0.538 3 L N 0.920 122.160 121.223 0.028 0.000 2.277 3 L HA 0.477 4.819 4.340 0.004 0.000 0.284 3 L C 0.845 177.747 176.870 0.054 0.000 1.028 3 L CA -0.872 53.992 54.840 0.039 0.000 0.835 3 L CB 1.156 43.234 42.059 0.031 0.000 1.215 3 L HN 0.075 nan 8.230 nan 0.000 0.425 4 R N 4.096 124.647 120.500 0.085 0.000 2.347 4 R HA 0.147 4.489 4.340 0.004 0.000 0.304 4 R C -1.458 174.904 176.300 0.104 0.000 1.072 4 R CA -1.546 54.629 56.100 0.124 0.000 0.980 4 R CB 0.598 31.032 30.300 0.223 0.000 0.986 4 R HN 0.320 nan 8.270 nan 0.000 0.448 5 P HA -0.186 nan 4.420 nan 0.000 0.216 5 P C 0.628 177.911 177.300 -0.029 0.000 1.153 5 P CA 1.472 64.583 63.100 0.017 0.000 0.858 5 P CB 0.162 31.867 31.700 0.009 0.000 0.789 6 L N -4.025 117.156 121.223 -0.070 0.000 2.611 6 L HA 0.176 4.518 4.340 0.004 0.000 0.229 6 L C 1.312 177.819 176.870 -0.604 0.000 1.137 6 L CA 0.322 54.957 54.840 -0.343 0.000 0.901 6 L CB -0.341 41.439 42.059 -0.464 0.000 1.098 6 L HN -0.078 nan 8.230 nan 0.000 0.456 7 F N -0.922 119.028 119.950 -0.000 0.000 1.885 7 F HA 0.130 4.657 4.527 -0.000 0.000 0.228 7 F C 2.113 177.913 175.800 -0.000 0.000 1.217 7 F CA -0.264 57.736 58.000 -0.000 0.000 1.307 7 F CB -0.107 38.893 39.000 -0.000 0.000 1.822 7 F HN -0.276 nan 8.300 nan 0.000 0.336 8 E N 1.464 121.790 120.200 0.210 0.000 2.033 8 E HA -0.174 4.178 4.350 0.004 0.000 0.199 8 E C 1.769 178.407 176.600 0.064 0.000 1.011 8 E CA 1.603 58.068 56.400 0.108 0.000 0.815 8 E CB -0.329 29.418 29.700 0.079 0.000 0.755 8 E HN 0.097 nan 8.360 nan 0.000 0.451 9 K N 0.551 120.980 120.400 0.050 0.000 2.362 9 K HA -0.157 4.165 4.320 0.004 0.000 0.202 9 K C 0.977 177.581 176.600 0.006 0.000 1.045 9 K CA 1.129 57.428 56.287 0.021 0.000 0.936 9 K CB -0.075 32.432 32.500 0.012 0.000 0.747 9 K HN 0.222 nan 8.250 nan 0.000 0.467 10 K N -0.286 120.113 120.400 -0.001 0.000 2.447 10 K HA 0.083 4.405 4.320 0.004 0.000 0.205 10 K C 0.144 176.744 176.600 0.001 0.000 1.059 10 K CA 0.053 56.330 56.287 -0.016 0.000 1.065 10 K CB 0.940 33.409 32.500 -0.052 0.000 0.885 10 K HN -0.026 nan 8.250 nan 0.000 0.545 11 S N 1.004 116.719 115.700 0.025 0.000 3.698 11 S HA -0.143 4.329 4.470 0.004 0.000 0.338 11 S C -0.210 174.420 174.600 0.049 0.000 1.089 11 S CA 0.233 58.455 58.200 0.037 0.000 0.991 11 S CB -1.595 61.618 63.200 0.023 0.000 0.909 11 S HN 0.316 nan 8.310 nan 0.000 0.485 12 L N 1.362 122.630 121.223 0.075 0.000 2.331 12 L HA 0.716 5.058 4.340 0.004 0.000 0.275 12 L C 0.587 177.608 176.870 0.252 0.000 1.022 12 L CA -0.527 54.380 54.840 0.111 0.000 0.812 12 L CB 1.515 43.587 42.059 0.022 0.000 1.257 12 L HN 0.617 nan 8.230 nan 0.000 0.435 13 E N 2.731 123.070 120.200 0.232 0.000 2.573 13 E HA 0.913 5.265 4.350 0.004 0.000 0.218 13 E C -0.041 176.673 176.600 0.190 0.000 0.777 13 E CA -0.407 56.104 56.400 0.185 0.000 0.970 13 E CB 1.841 31.587 29.700 0.077 0.000 1.666 13 E HN 0.565 nan 8.360 nan 0.000 0.384 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 14 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494