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 1nrp_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 0.000 174.993 174.990 0.005 0.000 1.270 1 C CA 0.000 59.022 59.018 0.006 0.000 1.963 1 C CB 0.000 27.742 27.740 0.003 0.000 2.134 2 G N 0.252 109.053 108.800 0.002 0.000 2.230 2 G HA2 -0.236 3.724 3.960 0.000 0.000 0.270 2 G HA3 -0.236 3.724 3.960 0.000 0.000 0.270 2 G C -0.356 174.546 174.900 0.002 0.000 0.987 2 G CA 1.123 46.221 45.100 -0.003 0.000 0.664 2 G HN 1.614 nan 8.290 nan 0.000 0.539 3 L N 1.388 122.618 121.223 0.012 0.000 2.387 3 L HA 0.458 4.798 4.340 0.000 0.000 0.259 3 L C 0.951 177.846 176.870 0.042 0.000 1.050 3 L CA -0.896 53.958 54.840 0.024 0.000 0.922 3 L CB 0.708 42.781 42.059 0.023 0.000 1.280 3 L HN 0.216 nan 8.230 nan 0.000 0.449 4 R N 4.357 124.886 120.500 0.048 0.000 2.614 4 R HA -0.041 4.299 4.340 0.000 0.000 0.335 4 R C -1.624 174.757 176.300 0.135 0.000 0.859 4 R CA -0.815 55.339 56.100 0.089 0.000 1.123 4 R CB -0.113 30.231 30.300 0.074 0.000 0.887 4 R HN 0.359 nan 8.270 nan 0.000 0.407 5 P HA -0.057 nan 4.420 nan 0.000 0.259 5 P C 0.208 177.558 177.300 0.083 0.000 1.307 5 P CA 0.745 63.894 63.100 0.081 0.000 0.768 5 P CB 0.195 31.925 31.700 0.050 0.000 1.199 6 L N -3.421 117.900 121.223 0.164 0.000 3.298 6 L HA 0.371 4.711 4.340 0.000 0.000 0.296 6 L C 0.486 177.190 176.870 -0.276 0.000 1.237 6 L CA 0.244 55.069 54.840 -0.025 0.000 1.038 6 L CB 0.352 42.412 42.059 0.002 0.000 1.423 6 L HN -0.188 nan 8.230 nan 0.000 0.605 7 F N -2.016 117.934 119.950 -0.000 0.000 1.918 7 F HA 0.203 4.730 4.527 -0.000 0.000 0.223 7 F C 1.842 177.642 175.800 -0.000 0.000 1.269 7 F CA -0.393 57.607 58.000 -0.000 0.000 1.256 7 F CB -0.222 38.778 39.000 -0.000 0.000 1.985 7 F HN -0.354 nan 8.300 nan 0.000 0.131 8 E N 1.332 121.673 120.200 0.236 0.000 2.068 8 E HA -0.232 4.118 4.350 0.000 0.000 0.207 8 E C 1.468 178.116 176.600 0.080 0.000 1.032 8 E CA 1.797 58.267 56.400 0.117 0.000 0.839 8 E CB -0.368 29.379 29.700 0.078 0.000 0.758 8 E HN 0.186 nan 8.360 nan 0.000 0.457 9 K N -0.210 120.239 120.400 0.082 0.000 2.675 9 K HA -0.075 4.245 4.320 0.000 0.000 0.194 9 K C 0.252 176.870 176.600 0.030 0.000 1.029 9 K CA 0.561 56.877 56.287 0.049 0.000 0.980 9 K CB 0.010 32.538 32.500 0.047 0.000 0.803 9 K HN -0.094 nan 8.250 nan 0.000 0.493 10 K N -0.796 119.623 120.400 0.031 0.000 3.537 10 K HA -0.021 4.299 4.320 0.000 0.000 0.147 10 K C -0.474 176.131 176.600 0.009 0.000 0.968 10 K CA 0.021 56.312 56.287 0.007 0.000 0.879 10 K CB -0.099 32.390 32.500 -0.018 0.000 0.691 10 K HN -0.071 nan 8.250 nan 0.000 0.416 11 S N 0.978 116.698 115.700 0.034 0.000 3.350 11 S HA -0.187 4.283 4.470 0.000 0.000 0.386 11 S C 0.213 174.846 174.600 0.054 0.000 0.994 11 S CA 0.474 58.703 58.200 0.047 0.000 1.164 11 S CB -0.655 62.562 63.200 0.029 0.000 0.898 11 S HN 0.318 nan 8.310 nan 0.000 0.468 12 L N 1.085 122.347 121.223 0.066 0.000 2.436 12 L HA 0.558 4.898 4.340 0.000 0.000 0.265 12 L C 0.756 177.786 176.870 0.266 0.000 1.168 12 L CA 0.704 55.575 54.840 0.052 0.000 0.815 12 L CB 1.189 43.093 42.059 -0.258 0.000 1.109 12 L HN 0.594 nan 8.230 nan 0.000 0.462 13 E N -0.242 120.113 120.200 0.258 0.000 2.538 13 E HA 0.677 5.027 4.350 0.000 0.000 0.232 13 E C -0.138 176.621 176.600 0.265 0.000 0.830 13 E CA 0.031 56.570 56.400 0.233 0.000 0.916 13 E CB 2.189 31.955 29.700 0.109 0.000 1.567 13 E HN 0.643 nan 8.360 nan 0.000 0.389 14 G N -0.487 108.312 108.800 -0.001 0.000 3.364 14 G HA2 0.311 4.271 3.960 0.000 0.000 0.137 14 G HA3 0.311 4.271 3.960 0.000 0.000 0.137 14 G C -0.684 174.216 174.900 -0.000 0.000 1.298 14 G CA -0.214 44.886 45.100 -0.000 0.000 1.341 14 G HN 0.381 nan 8.290 nan 0.000 0.718 15 R N 0.000 120.500 120.500 -0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 0.000 0.000 0.921 15 R CB 0.000 30.300 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535