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 1ws5_1_F DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAKSA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -1.693 114.007 115.700 -0.001 0.000 2.726 4 S HA 0.772 5.242 4.470 0.000 0.000 0.308 4 S C 1.125 175.725 174.600 -0.000 0.000 1.115 4 S CA 0.124 58.324 58.200 -0.001 0.000 0.965 4 S CB 1.511 64.710 63.200 -0.001 0.000 1.145 4 S HN 2.134 nan 8.310 nan 0.000 0.532 5 G N -0.281 108.518 108.800 -0.000 0.000 3.181 5 G HA2 0.290 4.250 3.960 0.000 0.000 0.219 5 G HA3 0.290 4.250 3.960 0.000 0.000 0.219 5 G C 0.042 174.943 174.900 0.001 0.000 1.182 5 G CA -0.245 44.855 45.100 0.000 0.000 0.791 5 G HN 0.639 nan 8.290 nan 0.000 0.537 6 I N 1.226 121.796 120.570 0.000 0.000 2.321 6 I HA 0.207 4.377 4.170 0.000 0.000 0.291 6 I C 0.611 176.728 176.117 0.001 0.000 0.998 6 I CA -0.557 60.744 61.300 0.001 0.000 1.227 6 I CB 1.768 39.768 38.000 0.001 0.000 1.368 6 I HN -0.021 nan 8.210 nan 0.000 0.466 7 S N 6.143 121.844 115.700 0.002 0.000 2.573 7 S HA 0.181 4.651 4.470 0.000 0.000 0.277 7 S C -0.335 174.267 174.600 0.002 0.000 1.346 7 S CA -0.296 57.906 58.200 0.002 0.000 1.034 7 S CB 0.553 63.755 63.200 0.003 0.000 0.879 7 S HN 0.668 nan 8.310 nan 0.000 0.528 8 Q N 1.173 120.975 119.800 0.003 0.000 2.458 8 Q HA 0.758 5.098 4.340 0.000 0.000 0.282 8 Q C -0.813 175.190 176.000 0.004 0.000 1.106 8 Q CA -1.085 54.720 55.803 0.003 0.000 0.814 8 Q CB 1.822 30.561 28.738 0.001 0.000 1.425 8 Q HN 0.665 nan 8.270 nan 0.000 0.437 9 T N -2.327 112.230 114.554 0.005 0.000 2.864 9 T HA 0.485 4.835 4.350 0.000 0.000 0.299 9 T C -0.601 174.104 174.700 0.008 0.000 1.166 9 T CA -0.683 61.422 62.100 0.008 0.000 1.007 9 T CB 1.400 70.274 68.868 0.011 0.000 1.219 9 T HN 0.440 nan 8.240 nan 0.000 0.506 10 V N 2.137 122.058 119.914 0.011 0.000 2.740 10 V HA 0.346 4.466 4.120 0.000 0.000 0.303 10 V C 0.110 176.214 176.094 0.017 0.000 1.054 10 V CA 0.118 62.426 62.300 0.012 0.000 1.106 10 V CB 0.226 32.059 31.823 0.017 0.000 0.957 10 V HN 0.708 nan 8.190 nan 0.000 0.486 11 I N 5.229 125.805 120.570 0.010 0.000 2.478 11 I HA 0.463 4.633 4.170 0.000 0.000 0.287 11 I C -0.494 175.621 176.117 -0.004 0.000 1.042 11 I CA -0.775 60.532 61.300 0.012 0.000 1.067 11 I CB 2.057 40.056 38.000 -0.002 0.000 1.233 11 I HN 0.467 nan 8.210 nan 0.000 0.431 12 V N 2.650 122.579 119.914 0.025 0.000 2.581 12 V HA 1.100 5.220 4.120 0.000 0.000 0.303 12 V C 0.261 176.256 176.094 -0.165 0.000 1.041 12 V CA -0.102 62.183 62.300 -0.025 0.000 0.907 12 V CB 0.973 32.880 31.823 0.140 0.000 0.994 12 V HN 1.100 nan 8.190 nan 0.000 0.442 13 G N 3.300 111.755 108.800 -0.575 0.000 2.331 13 G HA2 0.198 4.158 3.960 0.000 0.000 0.479 13 G HA3 0.198 4.158 3.960 0.000 0.000 0.479 13 G C -2.960 171.633 174.900 -0.511 0.000 1.262 13 G CA -0.239 44.329 45.100 -0.887 0.000 1.029 13 G HN 1.068 nan 8.290 nan 0.000 0.487 14 P HA 0.568 nan 4.420 nan 0.000 0.282 14 P C -1.012 176.059 177.300 -0.381 0.000 1.259 14 P CA -0.440 62.495 63.100 -0.274 0.000 0.826 14 P CB 1.021 32.661 31.700 -0.101 0.000 1.064 15 W N 0.111 121.411 121.300 -0.000 0.000 2.573 15 W HA 0.472 5.132 4.660 -0.000 0.000 0.326 15 W C 0.604 177.123 176.519 -0.000 0.000 1.049 15 W CA 0.733 58.078 57.345 -0.000 0.000 1.220 15 W CB 1.841 31.301 29.460 -0.000 0.000 1.373 15 W HN 0.947 nan 8.180 nan 0.000 0.507 16 G N 1.080 109.993 108.800 0.188 0.000 2.395 16 G HA2 0.090 4.050 3.960 0.000 0.000 0.201 16 G HA3 0.090 4.050 3.960 0.000 0.000 0.201 16 G C -0.714 174.220 174.900 0.057 0.000 1.206 16 G CA -0.347 44.819 45.100 0.111 0.000 1.210 16 G HN 0.779 nan 8.290 nan 0.000 0.557 17 A N 0.449 123.291 122.820 0.037 0.000 2.511 17 A HA 0.524 4.844 4.320 0.000 0.000 0.242 17 A C 0.657 178.240 177.584 -0.002 0.000 1.069 17 A CA 1.328 53.375 52.037 0.016 0.000 0.763 17 A CB 0.135 19.143 19.000 0.013 0.000 1.001 17 A HN 1.078 nan 8.150 nan 0.000 0.498 18 K N 2.467 122.861 120.400 -0.010 0.000 2.292 18 K HA 0.267 4.587 4.320 0.000 0.000 0.290 18 K C 0.135 176.718 176.600 -0.028 0.000 1.083 18 K CA 0.039 56.309 56.287 -0.029 0.000 0.918 18 K CB 0.206 32.690 32.500 -0.026 0.000 1.089 18 K HN 0.561 nan 8.250 nan 0.000 0.473 19 S N 2.182 117.860 115.700 -0.037 0.000 2.559 19 S HA 0.249 4.719 4.470 0.000 0.000 0.226 19 S C -0.279 174.299 174.600 -0.038 0.000 1.000 19 S CA -0.325 57.856 58.200 -0.031 0.000 0.948 19 S CB 0.924 64.109 63.200 -0.026 0.000 0.870 19 S HN 0.709 nan 8.310 nan 0.000 0.497 20 A N 0.000 122.790 122.820 -0.051 0.000 0.000 20 A HA 0.000 4.320 4.320 0.000 0.000 0.000 20 A CA 0.000 52.005 52.037 -0.053 0.000 0.000 20 A CB 0.000 18.959 19.000 -0.069 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000