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 2v1s_1_K DATA FIRST_RESID 14 DATA SEQUENCE RLSRLLSYAG 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.306 176.300 0.009 0.000 0.893 14 R CA 0.000 56.102 56.100 0.003 0.000 0.921 14 R CB 0.000 30.301 30.300 0.001 0.000 0.687 15 L N 0.684 121.914 121.223 0.011 0.000 2.127 15 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 15 L C 2.412 179.295 176.870 0.021 0.000 1.089 15 L CA 1.924 56.774 54.840 0.016 0.000 0.757 15 L CB -0.316 41.751 42.059 0.013 0.000 0.899 15 L HN 0.726 nan 8.230 nan 0.000 0.434 16 S N 0.038 115.748 115.700 0.018 0.000 2.370 16 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 16 S C 2.144 176.762 174.600 0.031 0.000 1.033 16 S CA 1.265 59.478 58.200 0.021 0.000 1.011 16 S CB -0.051 63.158 63.200 0.015 0.000 0.852 16 S HN 0.373 nan 8.310 nan 0.000 0.457 17 R N 0.111 120.627 120.500 0.027 0.000 2.073 17 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 17 R C 2.438 178.776 176.300 0.064 0.000 1.120 17 R CA 1.223 57.342 56.100 0.033 0.000 0.967 17 R CB -0.645 29.657 30.300 0.003 0.000 0.862 17 R HN 0.380 nan 8.270 nan 0.000 0.436 18 L N 0.879 122.134 121.223 0.054 0.000 1.989 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 18 L C 2.444 179.372 176.870 0.098 0.000 1.071 18 L CA 1.510 56.398 54.840 0.080 0.000 0.749 18 L CB -0.397 41.692 42.059 0.050 0.000 0.890 18 L HN 0.159 nan 8.230 nan 0.000 0.431 19 L N -1.704 119.557 121.223 0.063 0.000 2.109 19 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 19 L C 2.667 179.568 176.870 0.051 0.000 1.086 19 L CA 0.857 55.725 54.840 0.047 0.000 0.760 19 L CB -0.509 41.567 42.059 0.029 0.000 0.910 19 L HN 0.190 nan 8.230 nan 0.000 0.437 20 S N -0.806 114.934 115.700 0.067 0.000 2.359 20 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 20 S C 1.909 176.567 174.600 0.096 0.000 1.035 20 S CA 1.467 59.708 58.200 0.068 0.000 1.018 20 S CB -0.411 62.832 63.200 0.071 0.000 0.876 20 S HN 0.396 nan 8.310 nan 0.000 0.448 21 Y N 2.164 122.464 120.300 -0.000 0.000 2.242 21 Y HA 0.023 4.573 4.550 -0.000 0.000 0.291 21 Y C 2.356 178.256 175.900 -0.000 0.000 1.137 21 Y CA 0.668 58.768 58.100 -0.000 0.000 1.181 21 Y CB -0.770 37.690 38.460 -0.000 0.000 0.989 21 Y HN 0.204 nan 8.280 nan 0.000 0.527 22 A N 0.235 123.047 122.820 -0.013 0.000 1.933 22 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 22 A C 1.802 179.311 177.584 -0.126 0.000 1.175 22 A CA 1.361 53.344 52.037 -0.089 0.000 0.628 22 A CB -1.428 17.571 19.000 -0.002 0.000 0.814 22 A HN 0.478 nan 8.150 nan 0.000 0.444 23 G N 0.000 108.752 108.800 -0.079 0.000 5.446 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 23 G HN 0.000 nan 8.290 nan 0.000 0.925