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 3kj2_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPEIWIAQEL RRIGDEENAY YR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.357 176.300 0.095 0.000 0.893 1 R CA 0.000 56.136 56.100 0.061 0.000 0.921 1 R CB 0.000 30.319 30.300 0.032 0.000 0.687 2 P HA -0.013 nan 4.420 nan 0.000 0.217 2 P C 0.325 177.736 177.300 0.185 0.000 1.151 2 P CA 1.191 64.354 63.100 0.104 0.000 0.828 2 P CB 0.054 31.780 31.700 0.044 0.000 0.788 3 E N -0.725 119.547 120.200 0.121 0.000 2.150 3 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 3 E C 1.767 178.431 176.600 0.105 0.000 0.985 3 E CA 0.826 57.290 56.400 0.105 0.000 0.814 3 E CB -0.514 29.224 29.700 0.063 0.000 0.752 3 E HN 0.229 nan 8.360 nan 0.000 0.466 4 I N -0.018 120.619 120.570 0.112 0.000 2.252 4 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 4 I C 2.167 178.356 176.117 0.120 0.000 1.102 4 I CA 1.060 62.416 61.300 0.093 0.000 1.385 4 I CB -0.525 37.526 38.000 0.086 0.000 1.064 4 I HN 0.229 nan 8.210 nan 0.000 0.414 5 W N 1.494 122.795 121.300 0.002 0.000 2.358 5 W HA -0.173 4.487 4.660 -0.001 0.000 0.303 5 W C 2.326 178.846 176.519 0.002 0.000 1.208 5 W CA 1.670 59.016 57.345 0.002 0.000 1.274 5 W CB -0.177 29.284 29.460 0.001 0.000 1.138 5 W HN 0.035 nan 8.180 nan 0.000 0.515 6 I N 0.770 121.447 120.570 0.178 0.000 2.226 6 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 6 I C 2.616 178.646 176.117 -0.144 0.000 1.100 6 I CA 1.478 62.768 61.300 -0.017 0.000 1.374 6 I CB -1.221 36.859 38.000 0.134 0.000 1.057 6 I HN 0.099 nan 8.210 nan 0.000 0.413 7 A N 0.349 123.128 122.820 -0.068 0.000 1.933 7 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 7 A C 2.272 179.778 177.584 -0.131 0.000 1.175 7 A CA 1.588 53.580 52.037 -0.074 0.000 0.628 7 A CB -0.612 18.371 19.000 -0.029 0.000 0.814 7 A HN 0.486 nan 8.150 nan 0.000 0.444 8 Q N -0.733 118.958 119.800 -0.182 0.000 2.084 8 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 8 Q C 2.012 177.839 176.000 -0.289 0.000 0.978 8 Q CA 1.414 57.087 55.803 -0.216 0.000 0.844 8 Q CB -0.166 28.433 28.738 -0.231 0.000 0.898 8 Q HN 0.596 nan 8.270 nan 0.000 0.426 9 E N 0.834 120.756 120.200 -0.464 0.000 2.031 9 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 9 E C 2.164 178.621 176.600 -0.238 0.000 0.994 9 E CA 0.894 57.033 56.400 -0.436 0.000 0.800 9 E CB -0.310 28.997 29.700 -0.655 0.000 0.752 9 E HN 0.356 nan 8.360 nan 0.000 0.447 10 L N 0.520 121.627 121.223 -0.193 0.000 2.079 10 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 10 L C 2.834 179.654 176.870 -0.085 0.000 1.081 10 L CA 1.328 56.102 54.840 -0.111 0.000 0.752 10 L CB -0.402 41.608 42.059 -0.081 0.000 0.896 10 L HN 0.082 nan 8.230 nan 0.000 0.433 11 R N 0.382 120.827 120.500 -0.092 0.000 2.075 11 R HA -0.179 4.161 4.340 -0.001 0.000 0.232 11 R C 2.519 178.783 176.300 -0.060 0.000 1.126 11 R CA 1.388 57.449 56.100 -0.064 0.000 0.963 11 R CB -0.158 30.106 30.300 -0.061 0.000 0.858 11 R HN 0.214 nan 8.270 nan 0.000 0.435 12 R N 0.554 121.003 120.500 -0.085 0.000 2.073 12 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 12 R C 2.187 178.455 176.300 -0.053 0.000 1.134 12 R CA 1.870 57.927 56.100 -0.071 0.000 0.952 12 R CB -0.291 29.950 30.300 -0.098 0.000 0.850 12 R HN 0.301 nan 8.270 nan 0.000 0.433 13 I N 0.101 120.633 120.570 -0.064 0.000 2.252 13 I HA -0.120 4.049 4.170 -0.001 0.000 0.245 13 I C 2.506 178.615 176.117 -0.015 0.000 1.102 13 I CA 1.226 62.501 61.300 -0.042 0.000 1.385 13 I CB -0.618 37.350 38.000 -0.052 0.000 1.064 13 I HN 0.400 nan 8.210 nan 0.000 0.414 14 G N 0.775 109.564 108.800 -0.018 0.000 2.459 14 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 14 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 14 G C 1.256 176.168 174.900 0.022 0.000 1.183 14 G CA 1.057 46.158 45.100 0.003 0.000 0.776 14 G HN 0.271 nan 8.290 nan 0.000 0.552 15 D N 0.062 120.468 120.400 0.009 0.000 2.144 15 D HA -0.074 4.566 4.640 -0.001 0.000 0.200 15 D C 2.306 178.627 176.300 0.036 0.000 0.978 15 D CA 0.783 54.795 54.000 0.020 0.000 0.833 15 D CB -0.181 40.622 40.800 0.005 0.000 0.961 15 D HN 0.374 nan 8.370 nan 0.000 0.470 16 E N 1.050 121.265 120.200 0.026 0.000 2.072 16 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 16 E C 1.607 178.252 176.600 0.074 0.000 0.985 16 E CA 0.862 57.282 56.400 0.032 0.000 0.801 16 E CB 0.188 29.888 29.700 0.001 0.000 0.750 16 E HN 0.221 nan 8.360 nan 0.000 0.452 17 E N 0.856 121.111 120.200 0.090 0.000 2.106 17 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 17 E C 1.961 178.738 176.600 0.295 0.000 0.984 17 E CA 0.432 56.946 56.400 0.191 0.000 0.806 17 E CB -0.483 29.323 29.700 0.176 0.000 0.750 17 E HN 0.379 nan 8.360 nan 0.000 0.458 18 N N 0.775 119.582 118.700 0.180 0.000 2.069 18 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 18 N C 1.850 177.452 175.510 0.154 0.000 1.031 18 N CA 1.484 54.630 53.050 0.159 0.000 0.852 18 N CB 0.067 38.603 38.487 0.082 0.000 1.018 18 N HN 0.062 nan 8.380 nan 0.000 0.423 19 A N 0.325 123.214 122.820 0.116 0.000 1.908 19 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 19 A C 2.109 179.744 177.584 0.084 0.000 1.181 19 A CA 1.247 53.333 52.037 0.081 0.000 0.627 19 A CB -1.170 17.867 19.000 0.062 0.000 0.818 19 A HN 0.598 nan 8.150 nan 0.000 0.445 20 Y N -0.782 119.504 120.300 -0.025 0.000 2.097 20 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 20 Y C 2.105 177.903 175.900 -0.170 0.000 1.152 20 Y CA 2.148 60.166 58.100 -0.137 0.000 1.136 20 Y CB -0.585 37.726 38.460 -0.248 0.000 0.975 20 Y HN 0.389 nan 8.280 nan 0.000 0.498 21 Y N -0.013 120.271 120.300 -0.026 0.000 2.457 21 Y HA 0.030 4.580 4.550 -0.001 0.000 0.292 21 Y C 1.924 177.763 175.900 -0.102 0.000 1.125 21 Y CA 0.676 58.707 58.100 -0.115 0.000 1.254 21 Y CB -0.225 38.248 38.460 0.022 0.000 1.012 21 Y HN -0.061 nan 8.280 nan 0.000 0.555 22 R N 0.000 120.541 120.500 0.068 0.000 2.786 22 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 22 R CA 0.000 56.118 56.100 0.030 0.000 0.921 22 R CB 0.000 30.321 30.300 0.035 0.000 0.687 22 R HN 0.000 nan 8.270 nan 0.000 0.535