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 2ofq_1_B DATA FIRST_RESID 21 DATA SEQUENCE PPPEPDWSNT VPVNKTIPVD TQ 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 21 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 21 P C 0.000 177.295 177.300 -0.008 0.000 1.155 21 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 21 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 22 P HA 0.122 4.538 4.420 -0.006 0.000 0.261 22 P C -0.965 176.329 177.300 -0.010 0.000 1.203 22 P CA -0.443 62.654 63.100 -0.006 0.000 0.767 22 P CB -0.048 31.651 31.700 -0.001 0.000 0.785 23 P HA -0.120 4.283 4.420 -0.029 0.000 0.206 23 P C -0.471 176.812 177.300 -0.029 0.000 1.209 23 P CA 0.417 63.501 63.100 -0.028 0.000 0.923 23 P CB 0.569 32.247 31.700 -0.036 0.000 0.761 24 E N -0.426 119.757 120.200 -0.028 0.000 7.490 24 E HA -0.111 4.232 4.350 -0.012 0.000 0.427 24 E C -2.281 174.287 176.600 -0.053 0.000 0.456 24 E CA -0.363 56.026 56.400 -0.019 0.000 0.812 24 E CB 0.458 30.162 29.700 0.007 0.000 0.952 24 E HN 0.074 8.417 8.360 -0.028 0.000 0.270 25 P HA 0.066 4.313 4.420 -0.288 0.000 0.279 25 P C -1.878 175.347 177.300 -0.125 0.000 1.318 25 P CA -0.262 62.681 63.100 -0.262 0.000 0.819 25 P CB 0.218 31.626 31.700 -0.487 0.000 0.927 26 D N 2.051 122.416 120.400 -0.058 0.000 2.355 26 D HA -0.171 4.590 4.640 0.202 0.000 0.218 26 D C 0.417 176.878 176.300 0.267 0.000 1.004 26 D CA 0.374 54.446 54.000 0.120 0.000 0.880 26 D CB 0.358 41.195 40.800 0.061 0.000 0.911 26 D HN -0.027 8.278 8.370 -0.108 0.000 0.528 27 W N -2.211 119.089 121.300 -0.000 0.000 4.973 27 W HA -0.319 4.341 4.660 -0.000 0.000 0.350 27 W C -0.596 175.923 176.519 -0.000 0.000 1.280 27 W CA -0.091 57.254 57.345 -0.000 0.000 0.854 27 W CB -2.757 26.703 29.460 -0.000 0.000 2.367 27 W HN 0.068 7.995 8.180 -0.319 0.061 1.511 28 S N -2.656 113.124 115.700 0.132 0.000 2.422 28 S HA -0.394 4.131 4.470 0.092 0.000 0.248 28 S C 1.502 176.154 174.600 0.088 0.000 1.069 28 S CA 2.297 60.549 58.200 0.087 0.000 1.214 28 S CB -0.133 63.089 63.200 0.037 0.000 1.122 28 S HN 0.032 8.348 8.310 0.071 0.036 0.432 29 N N -2.715 116.028 118.700 0.072 0.000 2.184 29 N HA 0.110 4.889 4.740 0.065 0.000 0.206 29 N C -1.707 173.857 175.510 0.090 0.000 1.151 29 N CA -0.002 53.087 53.050 0.065 0.000 0.878 29 N CB 1.313 39.822 38.487 0.037 0.000 1.014 29 N HN -0.304 8.107 8.380 0.051 0.000 0.512 30 T N 1.141 115.777 114.554 0.137 0.000 2.348 30 T HA -0.203 4.282 4.350 0.225 0.000 0.523 30 T C -0.957 173.811 174.700 0.114 0.000 0.831 30 T CA 1.057 63.276 62.100 0.198 0.000 2.766 30 T CB -0.244 68.790 68.868 0.276 0.000 1.696 30 T HN -0.505 7.661 8.240 0.139 0.157 0.448 31 V N 0.760 120.711 119.914 0.062 0.000 2.370 31 V HA 0.346 4.493 4.120 0.045 0.000 0.279 31 V C -1.691 174.426 176.094 0.039 0.000 1.029 31 V CA -3.314 59.009 62.300 0.038 0.000 0.870 31 V CB 0.894 32.722 31.823 0.009 0.000 0.984 31 V HN -0.379 7.830 8.190 0.031 0.000 0.451 32 P HA -0.036 4.423 4.420 0.065 0.000 0.271 32 P C -0.932 176.383 177.300 0.025 0.000 1.233 32 P CA -0.153 62.974 63.100 0.045 0.000 0.795 32 P CB 1.072 32.794 31.700 0.038 0.000 0.936 33 V N -3.262 116.668 119.914 0.026 0.000 3.319 33 V HA 0.021 4.144 4.120 0.005 0.000 0.317 33 V C -1.368 174.733 176.094 0.012 0.000 1.411 33 V CA -0.083 62.225 62.300 0.013 0.000 1.112 33 V CB 0.189 32.020 31.823 0.013 0.000 1.031 33 V HN -0.085 8.126 8.190 0.035 0.000 0.448 34 N N 2.062 120.772 118.700 0.015 0.000 2.573 34 N HA 0.192 4.938 4.740 0.010 0.000 0.262 34 N C -1.040 174.477 175.510 0.011 0.000 1.029 34 N CA -0.033 53.025 53.050 0.013 0.000 0.882 34 N CB 0.534 39.030 38.487 0.015 0.000 1.204 34 N HN -0.055 8.267 8.380 0.020 0.070 0.519 35 K N 3.410 123.815 120.400 0.008 0.000 2.493 35 K HA 0.111 4.436 4.320 0.008 0.000 0.201 35 K C 1.052 177.655 176.600 0.005 0.000 1.355 35 K CA 0.754 57.045 56.287 0.007 0.000 0.953 35 K CB 0.755 33.259 32.500 0.005 0.000 1.316 35 K HN 0.529 8.783 8.250 0.006 0.000 0.522 36 T N -1.224 113.333 114.554 0.004 0.000 2.894 36 T HA -0.188 4.164 4.350 0.003 0.000 0.258 36 T C -0.192 174.510 174.700 0.004 0.000 1.043 36 T CA 0.157 62.259 62.100 0.003 0.000 1.141 36 T CB 0.499 69.368 68.868 0.002 0.000 0.873 36 T HN -0.080 8.163 8.240 0.004 0.000 0.449 37 I N -0.221 120.352 120.570 0.005 0.000 8.342 37 I HA -0.158 4.016 4.170 0.006 0.000 0.126 37 I C -2.278 173.842 176.117 0.004 0.000 1.849 37 I CA -1.337 59.966 61.300 0.005 0.000 2.049 37 I CB -1.026 36.977 38.000 0.005 0.000 3.803 37 I HN -0.097 8.116 8.210 0.005 0.000 0.173 38 P HA 0.204 4.626 4.420 0.003 0.000 0.273 38 P C -1.731 175.571 177.300 0.003 0.000 1.428 38 P CA 0.030 63.132 63.100 0.003 0.000 0.995 38 P CB -0.026 31.676 31.700 0.003 0.000 1.286 39 V N 3.077 122.992 119.914 0.003 0.000 3.431 39 V HA 0.083 4.205 4.120 0.003 0.000 0.255 39 V C -0.713 175.382 176.094 0.002 0.000 1.403 39 V CA -0.311 61.991 62.300 0.003 0.000 1.101 39 V CB 1.600 33.424 31.823 0.003 0.000 0.891 39 V HN 0.066 8.258 8.190 0.003 0.000 0.446 40 D N 2.169 122.570 120.400 0.002 0.000 4.844 40 D HA -0.162 4.479 4.640 0.002 0.000 0.239 40 D C -1.082 175.219 176.300 0.002 0.000 1.115 40 D CA 0.820 54.821 54.000 0.002 0.000 1.241 40 D CB 0.565 41.366 40.800 0.002 0.000 0.748 40 D HN 0.086 8.457 8.370 0.002 0.000 0.368 41 T N 2.189 116.743 114.554 0.002 0.000 2.916 41 T HA -0.061 4.290 4.350 0.002 0.000 0.303 41 T C -0.406 174.295 174.700 0.001 0.000 1.025 41 T CA 0.716 62.817 62.100 0.001 0.000 1.142 41 T CB 0.411 69.280 68.868 0.001 0.000 0.947 41 T HN -0.102 8.139 8.240 0.001 0.000 0.544 42 Q N 0.000 119.801 119.800 0.001 0.000 2.315 42 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 42 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 42 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 42 Q HN 0.000 8.271 8.270 0.001 0.000 0.481