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 1c4v_1_1 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 0.000 174.998 174.990 0.014 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 0.009 0.000 2.134 2 G N 1.909 110.718 108.800 0.016 0.000 2.187 2 G HA2 -0.214 3.748 3.960 0.003 0.000 0.261 2 G HA3 -0.214 3.748 3.960 0.003 0.000 0.261 2 G C -0.319 174.596 174.900 0.026 0.000 1.000 2 G CA 0.823 45.934 45.100 0.018 0.000 0.718 2 G HN 1.371 nan 8.290 nan 0.000 0.519 3 L N 0.377 121.618 121.223 0.031 0.000 2.276 3 L HA 0.488 4.830 4.340 0.003 0.000 0.286 3 L C 0.939 177.842 176.870 0.056 0.000 1.024 3 L CA -0.848 54.017 54.840 0.041 0.000 0.826 3 L CB 1.202 43.280 42.059 0.031 0.000 1.211 3 L HN 0.077 nan 8.230 nan 0.000 0.422 4 R N 3.918 124.471 120.500 0.089 0.000 2.340 4 R HA 0.196 4.537 4.340 0.003 0.000 0.300 4 R C -1.549 174.800 176.300 0.082 0.000 1.069 4 R CA -1.632 54.537 56.100 0.116 0.000 0.984 4 R CB 0.905 31.337 30.300 0.221 0.000 1.003 4 R HN 0.304 nan 8.270 nan 0.000 0.459 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.685 177.952 177.300 -0.055 0.000 1.150 5 P CA 1.094 64.192 63.100 -0.004 0.000 0.843 5 P CB 0.239 31.935 31.700 -0.007 0.000 0.787 6 L N -3.862 117.298 121.223 -0.105 0.000 2.591 6 L HA 0.184 4.525 4.340 0.003 0.000 0.228 6 L C 1.432 177.844 176.870 -0.764 0.000 1.133 6 L CA 1.127 55.745 54.840 -0.370 0.000 0.880 6 L CB -0.757 41.065 42.059 -0.395 0.000 1.033 6 L HN -0.085 nan 8.230 nan 0.000 0.450 7 F N -1.923 118.027 119.950 -0.000 0.000 1.941 7 F HA 0.101 4.628 4.527 -0.000 0.000 0.230 7 F C 2.094 177.894 175.800 -0.000 0.000 1.181 7 F CA -0.188 57.812 58.000 -0.000 0.000 1.294 7 F CB 0.078 39.078 39.000 -0.000 0.000 1.748 7 F HN -0.243 nan 8.300 nan 0.000 0.419 8 E N 1.312 121.652 120.200 0.233 0.000 2.013 8 E HA -0.223 4.128 4.350 0.003 0.000 0.202 8 E C 1.687 178.326 176.600 0.066 0.000 1.018 8 E CA 1.879 58.350 56.400 0.119 0.000 0.834 8 E CB -0.272 29.484 29.700 0.093 0.000 0.770 8 E HN 0.173 nan 8.360 nan 0.000 0.459 9 K N 0.248 120.676 120.400 0.047 0.000 2.442 9 K HA -0.178 4.144 4.320 0.003 0.000 0.200 9 K C 1.407 178.010 176.600 0.004 0.000 1.045 9 K CA 1.453 57.751 56.287 0.018 0.000 0.937 9 K CB -0.081 32.425 32.500 0.010 0.000 0.757 9 K HN 0.190 nan 8.250 nan 0.000 0.474 10 K N -1.395 119.005 120.400 -0.001 0.000 2.517 10 K HA 0.135 4.456 4.320 0.003 0.000 0.210 10 K C 0.137 176.739 176.600 0.005 0.000 1.166 10 K CA 0.171 56.450 56.287 -0.014 0.000 1.030 10 K CB 0.992 33.462 32.500 -0.050 0.000 0.974 10 K HN -0.090 nan 8.250 nan 0.000 0.585 11 S N 0.845 116.564 115.700 0.032 0.000 3.783 11 S HA -0.075 4.396 4.470 0.003 0.000 0.360 11 S C -0.300 174.339 174.600 0.066 0.000 1.006 11 S CA 0.179 58.409 58.200 0.050 0.000 1.115 11 S CB -1.163 62.055 63.200 0.030 0.000 0.893 11 S HN 0.388 nan 8.310 nan 0.000 0.475 12 L N 1.513 122.800 121.223 0.106 0.000 2.325 12 L HA 0.654 4.996 4.340 0.003 0.000 0.278 12 L C 0.854 177.933 176.870 0.349 0.000 1.023 12 L CA -0.332 54.606 54.840 0.165 0.000 0.811 12 L CB 1.626 43.715 42.059 0.049 0.000 1.249 12 L HN 0.469 nan 8.230 nan 0.000 0.431 13 E N 0.184 120.552 120.200 0.280 0.000 2.405 13 E HA 0.753 5.105 4.350 0.003 0.000 0.249 13 E C -0.269 176.389 176.600 0.096 0.000 1.028 13 E CA -0.417 56.066 56.400 0.138 0.000 0.897 13 E CB 2.611 32.346 29.700 0.058 0.000 1.262 13 E HN 0.790 nan 8.360 nan 0.000 0.442 14 G N 0.305 109.102 108.800 -0.005 0.000 2.302 14 G HA2 -0.056 3.906 3.960 0.003 0.000 0.276 14 G HA3 -0.056 3.906 3.960 0.003 0.000 0.276 14 G C -1.009 173.890 174.900 -0.002 0.000 1.316 14 G CA -0.459 44.638 45.100 -0.004 0.000 0.988 14 G HN 0.504 nan 8.290 nan 0.000 0.479 15 R N 0.000 120.499 120.500 -0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.100 56.100 0.000 0.000 0.921 15 R CB 0.000 30.301 30.300 0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535