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 1dwe_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 0.000 174.995 174.990 0.008 0.000 1.270 1 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 G N 0.692 109.496 108.800 0.006 0.000 2.189 2 G HA2 -0.224 3.736 3.960 0.000 0.000 0.267 2 G HA3 -0.224 3.736 3.960 0.000 0.000 0.267 2 G C -0.230 174.676 174.900 0.010 0.000 0.975 2 G CA 0.772 45.874 45.100 0.003 0.000 0.644 2 G HN 1.370 nan 8.290 nan 0.000 0.537 3 L N 1.375 122.609 121.223 0.019 0.000 2.272 3 L HA 0.432 4.772 4.340 0.000 0.000 0.284 3 L C 0.971 177.871 176.870 0.050 0.000 1.045 3 L CA -0.883 53.977 54.840 0.032 0.000 0.842 3 L CB 0.961 43.037 42.059 0.029 0.000 1.224 3 L HN 0.102 nan 8.230 nan 0.000 0.430 4 R N 4.119 124.662 120.500 0.072 0.000 2.484 4 R HA 0.050 4.390 4.340 0.000 0.000 0.293 4 R C -1.425 174.955 176.300 0.134 0.000 1.023 4 R CA -1.372 54.799 56.100 0.119 0.000 1.037 4 R CB 0.359 30.759 30.300 0.166 0.000 0.951 4 R HN 0.322 nan 8.270 nan 0.000 0.418 5 P HA -0.166 nan 4.420 nan 0.000 0.218 5 P C 0.547 177.874 177.300 0.045 0.000 1.148 5 P CA 1.434 64.571 63.100 0.063 0.000 0.822 5 P CB 0.202 31.929 31.700 0.045 0.000 0.784 6 L N -4.175 117.094 121.223 0.078 0.000 2.667 6 L HA 0.215 4.555 4.340 0.000 0.000 0.232 6 L C 1.160 177.845 176.870 -0.308 0.000 1.138 6 L CA 0.129 54.899 54.840 -0.117 0.000 0.921 6 L CB -0.196 41.744 42.059 -0.199 0.000 1.180 6 L HN -0.092 nan 8.230 nan 0.000 0.487 7 F N -0.739 119.211 119.950 -0.000 0.000 1.939 7 F HA 0.154 4.681 4.527 -0.000 0.000 0.225 7 F C 2.118 177.918 175.800 -0.000 0.000 1.213 7 F CA -0.246 57.754 58.000 -0.000 0.000 1.303 7 F CB -0.215 38.785 39.000 -0.000 0.000 1.808 7 F HN -0.280 nan 8.300 nan 0.000 0.329 8 E N 1.286 121.620 120.200 0.223 0.000 2.049 8 E HA -0.203 4.147 4.350 0.000 0.000 0.198 8 E C 1.670 178.312 176.600 0.071 0.000 1.007 8 E CA 1.786 58.255 56.400 0.114 0.000 0.809 8 E CB -0.360 29.388 29.700 0.080 0.000 0.749 8 E HN 0.260 nan 8.360 nan 0.000 0.450 9 K N 0.077 120.515 120.400 0.063 0.000 2.519 9 K HA -0.073 4.248 4.320 0.000 0.000 0.196 9 K C 0.903 177.511 176.600 0.012 0.000 1.041 9 K CA 0.799 57.105 56.287 0.032 0.000 0.954 9 K CB 0.063 32.580 32.500 0.028 0.000 0.774 9 K HN -0.015 nan 8.250 nan 0.000 0.480 10 K N -0.198 120.204 120.400 0.004 0.000 2.564 10 K HA 0.162 4.482 4.320 0.000 0.000 0.205 10 K C -0.247 176.344 176.600 -0.014 0.000 1.053 10 K CA -0.035 56.239 56.287 -0.023 0.000 1.072 10 K CB 1.008 33.467 32.500 -0.069 0.000 0.822 10 K HN -0.124 nan 8.250 nan 0.000 0.497 11 S N 0.677 116.384 115.700 0.012 0.000 3.358 11 S HA -0.172 4.298 4.470 0.000 0.000 0.309 11 S C 0.019 174.636 174.600 0.028 0.000 1.247 11 S CA 0.687 58.900 58.200 0.021 0.000 0.961 11 S CB -1.205 62.002 63.200 0.010 0.000 1.074 11 S HN 0.336 nan 8.310 nan 0.000 0.625 12 L N 1.125 122.368 121.223 0.033 0.000 2.322 12 L HA 0.550 4.890 4.340 0.000 0.000 0.279 12 L C 0.805 177.792 176.870 0.196 0.000 1.036 12 L CA -0.607 54.263 54.840 0.050 0.000 0.807 12 L CB 1.146 43.157 42.059 -0.081 0.000 1.226 12 L HN 0.384 nan 8.230 nan 0.000 0.433 13 E N 4.168 124.484 120.200 0.194 0.000 2.808 13 E HA 0.820 5.170 4.350 0.000 0.000 0.213 13 E C -0.001 176.777 176.600 0.297 0.000 0.784 13 E CA -0.787 55.748 56.400 0.225 0.000 1.154 13 E CB 1.956 31.718 29.700 0.103 0.000 1.693 13 E HN 0.558 nan 8.360 nan 0.000 0.422 14 I N 0.000 120.569 120.570 -0.002 0.000 2.984 14 I HA 0.000 4.170 4.170 0.000 0.000 0.288 14 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 14 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494