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 1g0v_1_B DATA FIRST_RESID 3 DATA SEQUENCE TDQQKVSEIF QSSKEKLQGD AMVVSDAFK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.676 174.700 -0.041 0.000 1.109 3 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 3 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 4 D N 0.315 120.689 120.400 -0.042 0.000 2.149 4 D HA -0.120 4.520 4.640 0.000 0.000 0.198 4 D C 1.893 178.145 176.300 -0.080 0.000 0.990 4 D CA 1.789 55.755 54.000 -0.056 0.000 0.839 4 D CB -0.073 40.698 40.800 -0.048 0.000 0.948 4 D HN 0.733 nan 8.370 nan 0.000 0.460 5 Q N 0.384 120.142 119.800 -0.070 0.000 2.096 5 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 5 Q C 2.039 177.980 176.000 -0.098 0.000 0.982 5 Q CA 1.360 57.112 55.803 -0.085 0.000 0.850 5 Q CB 0.060 28.766 28.738 -0.054 0.000 0.901 5 Q HN 0.333 nan 8.270 nan 0.000 0.422 6 Q N -0.093 119.665 119.800 -0.071 0.000 2.119 6 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 6 Q C 1.965 177.917 176.000 -0.081 0.000 0.972 6 Q CA 1.431 57.196 55.803 -0.064 0.000 0.847 6 Q CB 0.122 28.835 28.738 -0.041 0.000 0.903 6 Q HN 0.296 nan 8.270 nan 0.000 0.433 7 K N -0.176 120.173 120.400 -0.085 0.000 2.097 7 K HA -0.081 4.239 4.320 0.000 0.000 0.205 7 K C 2.003 178.515 176.600 -0.147 0.000 1.050 7 K CA 1.053 57.286 56.287 -0.089 0.000 0.938 7 K CB 0.074 32.531 32.500 -0.071 0.000 0.718 7 K HN 0.011 nan 8.250 nan 0.000 0.442 8 V N 0.974 120.755 119.914 -0.221 0.000 2.453 8 V HA -0.198 3.922 4.120 0.000 0.000 0.247 8 V C 2.026 177.791 176.094 -0.548 0.000 1.048 8 V CA 1.713 63.754 62.300 -0.431 0.000 1.049 8 V CB -0.187 31.336 31.823 -0.500 0.000 0.672 8 V HN 0.238 nan 8.190 nan 0.000 0.457 9 S N -0.490 115.020 115.700 -0.316 0.000 2.382 9 S HA -0.246 4.224 4.470 0.000 0.000 0.228 9 S C 1.978 176.539 174.600 -0.066 0.000 1.027 9 S CA 1.711 59.810 58.200 -0.168 0.000 0.991 9 S CB -0.240 62.915 63.200 -0.074 0.000 0.823 9 S HN 0.743 nan 8.310 nan 0.000 0.469 10 E N 0.939 121.096 120.200 -0.072 0.000 2.077 10 E HA -0.130 4.220 4.350 0.000 0.000 0.193 10 E C 1.916 178.520 176.600 0.006 0.000 0.989 10 E CA 1.055 57.441 56.400 -0.023 0.000 0.800 10 E CB -0.174 29.508 29.700 -0.031 0.000 0.746 10 E HN 0.477 nan 8.360 nan 0.000 0.452 11 I N 0.202 120.756 120.570 -0.028 0.000 2.226 11 I HA -0.257 3.913 4.170 0.000 0.000 0.245 11 I C 2.114 178.356 176.117 0.209 0.000 1.100 11 I CA 1.084 62.412 61.300 0.046 0.000 1.374 11 I CB -0.276 37.723 38.000 -0.002 0.000 1.057 11 I HN 0.201 nan 8.210 nan 0.000 0.413 12 F N 0.230 120.179 119.950 -0.002 0.000 2.171 12 F HA -0.234 4.293 4.527 0.000 0.000 0.300 12 F C 2.768 178.567 175.800 -0.002 0.000 1.090 12 F CA 0.289 58.288 58.000 -0.002 0.000 1.293 12 F CB -0.203 38.797 39.000 -0.001 0.000 1.013 12 F HN 0.146 nan 8.300 nan 0.000 0.486 13 Q N 0.104 120.019 119.800 0.191 0.000 2.079 13 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 13 Q C 2.283 178.326 176.000 0.072 0.000 0.974 13 Q CA 1.306 57.171 55.803 0.103 0.000 0.840 13 Q CB -0.654 28.124 28.738 0.066 0.000 0.898 13 Q HN 0.250 nan 8.270 nan 0.000 0.430 14 S N 0.607 116.350 115.700 0.071 0.000 2.402 14 S HA -0.094 4.376 4.470 0.000 0.000 0.229 14 S C 2.020 176.648 174.600 0.047 0.000 1.021 14 S CA 1.030 59.258 58.200 0.048 0.000 0.974 14 S CB -0.130 63.094 63.200 0.040 0.000 0.800 14 S HN 0.373 nan 8.310 nan 0.000 0.484 15 S N 1.317 117.059 115.700 0.071 0.000 2.356 15 S HA -0.107 4.363 4.470 0.000 0.000 0.223 15 S C 1.824 176.432 174.600 0.014 0.000 1.032 15 S CA 1.238 59.466 58.200 0.047 0.000 1.005 15 S CB -0.205 63.035 63.200 0.067 0.000 0.867 15 S HN 0.431 nan 8.310 nan 0.000 0.449 16 K N 0.642 121.050 120.400 0.013 0.000 2.063 16 K HA -0.165 4.155 4.320 0.000 0.000 0.208 16 K C 2.314 178.913 176.600 -0.002 0.000 1.048 16 K CA 1.672 57.955 56.287 -0.007 0.000 0.928 16 K CB -0.232 32.266 32.500 -0.002 0.000 0.713 16 K HN 0.571 nan 8.250 nan 0.000 0.442 17 E N 1.376 121.581 120.200 0.008 0.000 2.072 17 E HA -0.224 4.126 4.350 0.000 0.000 0.191 17 E C 2.064 178.663 176.600 -0.001 0.000 0.985 17 E CA 1.202 57.605 56.400 0.004 0.000 0.801 17 E CB 0.119 29.825 29.700 0.009 0.000 0.750 17 E HN 0.155 nan 8.360 nan 0.000 0.452 18 K N 0.467 120.868 120.400 0.001 0.000 2.097 18 K HA -0.125 4.195 4.320 0.000 0.000 0.205 18 K C 2.259 178.852 176.600 -0.012 0.000 1.050 18 K CA 0.976 57.261 56.287 -0.004 0.000 0.938 18 K CB -0.071 32.430 32.500 0.001 0.000 0.718 18 K HN 0.174 nan 8.250 nan 0.000 0.442 19 L N 0.785 121.999 121.223 -0.015 0.000 2.046 19 L HA -0.222 4.118 4.340 0.000 0.000 0.208 19 L C 2.585 179.440 176.870 -0.025 0.000 1.077 19 L CA 1.442 56.268 54.840 -0.023 0.000 0.747 19 L CB -0.394 41.648 42.059 -0.028 0.000 0.896 19 L HN 0.303 nan 8.230 nan 0.000 0.432 20 Q N -0.362 119.426 119.800 -0.020 0.000 2.079 20 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 20 Q C 2.334 178.321 176.000 -0.022 0.000 0.974 20 Q CA 1.524 57.315 55.803 -0.019 0.000 0.840 20 Q CB -0.419 28.311 28.738 -0.013 0.000 0.898 20 Q HN 0.574 nan 8.270 nan 0.000 0.430 21 G N 0.843 109.631 108.800 -0.020 0.000 2.402 21 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 21 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 21 G C 0.845 175.726 174.900 -0.033 0.000 1.162 21 G CA 0.947 46.033 45.100 -0.022 0.000 0.777 21 G HN 0.208 nan 8.290 nan 0.000 0.539 22 D N 1.108 121.487 120.400 -0.035 0.000 2.149 22 D HA -0.046 4.594 4.640 0.000 0.000 0.198 22 D C 2.761 179.020 176.300 -0.067 0.000 0.990 22 D CA 1.169 55.141 54.000 -0.047 0.000 0.839 22 D CB -0.401 40.374 40.800 -0.041 0.000 0.948 22 D HN 0.307 nan 8.370 nan 0.000 0.460 23 A N 0.614 123.398 122.820 -0.061 0.000 2.019 23 A HA -0.132 4.188 4.320 0.000 0.000 0.219 23 A C 2.138 179.670 177.584 -0.086 0.000 1.164 23 A CA 1.263 53.255 52.037 -0.076 0.000 0.644 23 A CB -0.571 18.400 19.000 -0.048 0.000 0.805 23 A HN 0.249 nan 8.150 nan 0.000 0.449 24 M N -0.432 119.131 119.600 -0.062 0.000 2.254 24 M HA -0.084 4.396 4.480 0.000 0.000 0.265 24 M C 1.748 178.002 176.300 -0.077 0.000 1.066 24 M CA 1.469 56.736 55.300 -0.056 0.000 1.123 24 M CB -0.149 32.430 32.600 -0.035 0.000 1.388 24 M HN 0.193 nan 8.290 nan 0.000 0.425 25 V N 0.011 119.875 119.914 -0.083 0.000 2.295 25 V HA -0.249 3.871 4.120 0.000 0.000 0.246 25 V C 2.349 178.349 176.094 -0.158 0.000 1.049 25 V CA 1.764 64.008 62.300 -0.093 0.000 1.024 25 V CB -0.736 31.039 31.823 -0.079 0.000 0.648 25 V HN 0.402 nan 8.190 nan 0.000 0.447 26 V N -0.456 119.324 119.914 -0.223 0.000 2.343 26 V HA -0.268 3.852 4.120 0.000 0.000 0.247 26 V C 2.651 178.428 176.094 -0.529 0.000 1.051 26 V CA 2.336 64.372 62.300 -0.440 0.000 1.036 26 V CB -0.788 30.755 31.823 -0.467 0.000 0.654 26 V HN 0.606 nan 8.190 nan 0.000 0.451 27 S N -0.187 115.349 115.700 -0.273 0.000 2.359 27 S HA -0.256 4.214 4.470 0.000 0.000 0.224 27 S C 1.810 176.379 174.600 -0.051 0.000 1.035 27 S CA 1.953 60.085 58.200 -0.114 0.000 1.018 27 S CB -0.490 62.689 63.200 -0.036 0.000 0.876 27 S HN 0.649 nan 8.310 nan 0.000 0.448 28 D N 1.256 121.618 120.400 -0.063 0.000 2.149 28 D HA -0.033 4.607 4.640 0.000 0.000 0.198 28 D C 2.175 178.468 176.300 -0.012 0.000 0.990 28 D CA 1.271 55.256 54.000 -0.025 0.000 0.839 28 D CB -0.620 40.161 40.800 -0.030 0.000 0.948 28 D HN 0.495 nan 8.370 nan 0.000 0.460 29 A N 0.456 123.236 122.820 -0.066 0.000 1.858 29 A HA -0.131 4.189 4.320 0.000 0.000 0.216 29 A C 2.171 179.831 177.584 0.126 0.000 1.190 29 A CA 0.862 52.886 52.037 -0.022 0.000 0.617 29 A CB -1.191 17.743 19.000 -0.110 0.000 0.827 29 A HN 0.264 nan 8.150 nan 0.000 0.443 30 F N 0.416 120.365 119.950 -0.002 0.000 2.449 30 F HA -0.063 4.464 4.527 0.000 0.000 0.299 30 F C 1.901 177.700 175.800 -0.002 0.000 1.092 30 F CA 0.497 58.496 58.000 -0.002 0.000 1.446 30 F CB -0.179 38.820 39.000 -0.002 0.000 1.084 30 F HN 0.367 nan 8.300 nan 0.000 0.567 31 K N 0.000 120.506 120.400 0.176 0.000 0.000 31 K HA 0.000 4.320 4.320 0.000 0.000 0.000 31 K CA 0.000 56.346 56.287 0.098 0.000 0.000 31 K CB 0.000 32.542 32.500 0.071 0.000 0.000 31 K HN 0.000 nan 8.250 nan 0.000 0.000