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 3kbl_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXEATVE DATA SEQUENCE YLADLVKEKK HLTLFPHMFS AVERLLDDEI GRVRVALFQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.626 174.600 0.043 0.000 1.055 -1 S CA 0.000 58.233 58.200 0.056 0.000 1.107 -1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 145 A N 2.864 125.770 122.820 0.144 0.000 2.343 145 A HA 0.584 4.900 4.320 -0.006 0.000 0.305 145 A C -0.083 177.572 177.584 0.117 0.000 1.308 145 A CA 0.456 52.602 52.037 0.181 0.000 0.949 145 A CB 0.133 19.196 19.000 0.105 0.000 1.148 145 A HN 0.510 nan 8.150 nan 0.000 0.545 146 T N -1.080 113.578 114.554 0.174 0.000 2.906 146 T HA 0.446 4.793 4.350 -0.006 0.000 0.295 146 T C 0.863 175.612 174.700 0.082 0.000 1.075 146 T CA -0.269 61.889 62.100 0.096 0.000 1.005 146 T CB 1.061 69.996 68.868 0.111 0.000 1.136 146 T HN 0.309 nan 8.240 nan 0.000 0.498 147 V N 1.010 120.939 119.914 0.025 0.000 2.392 147 V HA -0.144 3.972 4.120 -0.006 0.000 0.249 147 V C 2.756 178.869 176.094 0.033 0.000 1.059 147 V CA 2.357 64.665 62.300 0.012 0.000 1.051 147 V CB -0.927 30.895 31.823 -0.003 0.000 0.658 147 V HN 1.069 nan 8.190 nan 0.000 0.455 148 E N -0.717 119.519 120.200 0.059 0.000 2.106 148 E HA -0.261 4.085 4.350 -0.006 0.000 0.192 148 E C 2.201 178.863 176.600 0.102 0.000 0.984 148 E CA 1.434 57.875 56.400 0.069 0.000 0.806 148 E CB -0.191 29.554 29.700 0.075 0.000 0.750 148 E HN 0.693 nan 8.360 nan 0.000 0.458 149 Y N 1.033 121.322 120.300 -0.017 0.000 2.200 149 Y HA -0.183 4.364 4.550 -0.004 0.000 0.290 149 Y C 2.009 177.854 175.900 -0.090 0.000 1.137 149 Y CA 1.186 59.235 58.100 -0.084 0.000 1.163 149 Y CB -0.517 37.863 38.460 -0.134 0.000 0.988 149 Y HN 0.150 nan 8.280 nan 0.000 0.518 150 L N 0.803 121.944 121.223 -0.137 0.000 2.042 150 L HA -0.120 4.216 4.340 -0.006 0.000 0.210 150 L C 2.367 179.142 176.870 -0.158 0.000 1.076 150 L CA 2.295 57.015 54.840 -0.199 0.000 0.749 150 L CB -1.429 40.585 42.059 -0.076 0.000 0.893 150 L HN 0.253 nan 8.230 nan 0.000 0.432 151 A N -1.129 121.642 122.820 -0.082 0.000 1.929 151 A HA -0.212 4.104 4.320 -0.006 0.000 0.216 151 A C 2.101 179.642 177.584 -0.070 0.000 1.176 151 A CA 1.553 53.555 52.037 -0.058 0.000 0.628 151 A CB -0.846 18.142 19.000 -0.020 0.000 0.816 151 A HN 0.537 nan 8.150 nan 0.000 0.444 152 D N 0.053 120.413 120.400 -0.068 0.000 2.097 152 D HA -0.120 4.517 4.640 -0.006 0.000 0.195 152 D C 1.881 178.110 176.300 -0.118 0.000 0.989 152 D CA 1.174 55.142 54.000 -0.053 0.000 0.827 152 D CB -0.248 40.558 40.800 0.010 0.000 0.966 152 D HN 0.403 nan 8.370 nan 0.000 0.456 153 L N -0.310 120.763 121.223 -0.250 0.000 1.989 153 L HA -0.194 4.142 4.340 -0.006 0.000 0.211 153 L C 2.683 179.455 176.870 -0.163 0.000 1.071 153 L CA 0.870 55.551 54.840 -0.265 0.000 0.749 153 L CB -0.523 41.285 42.059 -0.418 0.000 0.890 153 L HN 0.014 nan 8.230 nan 0.000 0.431 154 V N 0.118 119.944 119.914 -0.147 0.000 2.332 154 V HA -0.333 3.784 4.120 -0.006 0.000 0.248 154 V C 2.569 178.595 176.094 -0.114 0.000 1.055 154 V CA 2.178 64.410 62.300 -0.114 0.000 1.038 154 V CB -0.581 31.186 31.823 -0.094 0.000 0.651 154 V HN 0.487 nan 8.190 nan 0.000 0.450 155 K N 0.274 120.615 120.400 -0.098 0.000 2.026 155 K HA -0.218 4.099 4.320 -0.006 0.000 0.208 155 K C 2.074 178.628 176.600 -0.076 0.000 1.048 155 K CA 1.959 58.187 56.287 -0.099 0.000 0.929 155 K CB -0.232 32.255 32.500 -0.021 0.000 0.713 155 K HN 0.541 nan 8.250 nan 0.000 0.439 156 E N 0.566 120.754 120.200 -0.019 0.000 2.110 156 E HA -0.205 4.141 4.350 -0.006 0.000 0.193 156 E C 2.055 178.637 176.600 -0.030 0.000 0.988 156 E CA 1.025 57.436 56.400 0.019 0.000 0.804 156 E CB 0.006 29.693 29.700 -0.022 0.000 0.745 156 E HN 0.322 nan 8.360 nan 0.000 0.458 157 K N 1.584 121.938 120.400 -0.077 0.000 2.057 157 K HA -0.166 4.151 4.320 -0.006 0.000 0.206 157 K C 1.957 178.497 176.600 -0.100 0.000 1.050 157 K CA 1.105 57.345 56.287 -0.078 0.000 0.935 157 K CB 0.087 32.538 32.500 -0.082 0.000 0.715 157 K HN -0.073 nan 8.250 nan 0.000 0.439 158 K N -0.228 120.069 120.400 -0.171 0.000 2.044 158 K HA -0.193 4.123 4.320 -0.006 0.000 0.210 158 K C 2.154 178.609 176.600 -0.241 0.000 1.049 158 K CA 1.753 57.894 56.287 -0.245 0.000 0.927 158 K CB -0.243 32.034 32.500 -0.372 0.000 0.713 158 K HN 0.359 nan 8.250 nan 0.000 0.443 159 H N 0.388 119.425 119.070 -0.054 0.000 2.363 159 H HA -0.030 4.523 4.556 -0.005 0.000 0.301 159 H C 2.210 177.503 175.328 -0.058 0.000 1.074 159 H CA 1.049 57.068 56.048 -0.048 0.000 1.354 159 H CB -0.183 29.577 29.762 -0.003 0.000 1.397 159 H HN 0.143 nan 8.280 nan 0.000 0.516 160 L N 0.958 122.227 121.223 0.076 0.000 2.217 160 L HA -0.100 4.236 4.340 -0.006 0.000 0.211 160 L C 2.542 179.454 176.870 0.070 0.000 1.107 160 L CA 1.454 56.352 54.840 0.095 0.000 0.783 160 L CB -0.684 41.351 42.059 -0.040 0.000 0.919 160 L HN 0.342 nan 8.230 nan 0.000 0.442 161 T N -2.259 112.282 114.554 -0.021 0.000 3.077 161 T HA -0.122 4.224 4.350 -0.006 0.000 0.269 161 T C 1.650 176.274 174.700 -0.126 0.000 1.146 161 T CA 0.713 62.790 62.100 -0.038 0.000 1.091 161 T CB -0.444 68.394 68.868 -0.050 0.000 0.892 161 T HN 0.284 nan 8.240 nan 0.000 0.533 162 L N -0.750 120.277 121.223 -0.326 0.000 2.465 162 L HA 0.218 4.555 4.340 -0.006 0.000 0.224 162 L C 0.124 176.544 176.870 -0.750 0.000 1.145 162 L CA 0.570 55.030 54.840 -0.634 0.000 0.834 162 L CB -0.213 41.240 42.059 -1.009 0.000 0.944 162 L HN 0.282 nan 8.230 nan 0.000 0.451 163 F N -1.728 118.276 119.950 0.091 0.000 2.584 163 F HA 0.331 4.858 4.527 -0.001 0.000 0.328 163 F C -1.897 173.776 175.800 -0.212 0.000 1.407 163 F CA -2.161 55.777 58.000 -0.104 0.000 1.145 163 F CB 0.033 38.998 39.000 -0.059 0.000 1.440 163 F HN -0.180 nan 8.300 nan 0.000 0.580 164 P HA -0.126 nan 4.420 nan 0.000 0.221 164 P C 1.205 178.533 177.300 0.047 0.000 1.150 164 P CA 1.608 64.759 63.100 0.085 0.000 0.800 164 P CB -0.183 31.588 31.700 0.118 0.000 0.787 165 H N -2.370 116.732 119.070 0.052 0.000 2.495 165 H HA 0.143 4.694 4.556 -0.007 0.000 0.287 165 H C 1.694 176.977 175.328 -0.076 0.000 1.033 165 H CA 0.850 56.897 56.048 -0.002 0.000 1.307 165 H CB -0.887 28.876 29.762 0.001 0.000 1.401 165 H HN 0.084 nan 8.280 nan 0.000 0.555 166 M N -0.539 118.758 119.600 -0.504 0.000 2.567 166 M HA 0.172 4.649 4.480 -0.006 0.000 0.261 166 M C -0.024 175.843 176.300 -0.722 0.000 1.180 166 M CA 0.356 55.245 55.300 -0.684 0.000 1.143 166 M CB 0.813 32.750 32.600 -1.105 0.000 1.319 166 M HN 0.149 nan 8.290 nan 0.000 0.490 167 F N -0.190 119.734 119.950 -0.043 0.000 2.841 167 F HA 0.248 4.770 4.527 -0.007 0.000 0.358 167 F C 1.745 177.548 175.800 0.005 0.000 1.261 167 F CA -0.618 57.379 58.000 -0.005 0.000 1.233 167 F CB -0.410 38.605 39.000 0.025 0.000 1.008 167 F HN 0.033 nan 8.300 nan 0.000 0.507 168 S N -0.174 115.594 115.700 0.113 0.000 2.383 168 S HA -0.145 4.321 4.470 -0.006 0.000 0.227 168 S C 2.298 176.948 174.600 0.082 0.000 1.026 168 S CA 1.000 59.252 58.200 0.086 0.000 0.981 168 S CB -0.368 62.864 63.200 0.053 0.000 0.818 168 S HN 0.286 nan 8.310 nan 0.000 0.472 169 A N 1.688 124.558 122.820 0.084 0.000 1.873 169 A HA 0.111 4.427 4.320 -0.006 0.000 0.215 169 A C 2.437 180.067 177.584 0.077 0.000 1.186 169 A CA 1.490 53.569 52.037 0.070 0.000 0.616 169 A CB -1.228 17.810 19.000 0.063 0.000 0.823 169 A HN 0.420 nan 8.150 nan 0.000 0.442 170 V N 0.116 120.099 119.914 0.115 0.000 2.282 170 V HA -0.328 3.788 4.120 -0.006 0.000 0.249 170 V C 2.474 178.600 176.094 0.055 0.000 1.057 170 V CA 2.530 64.883 62.300 0.089 0.000 1.032 170 V CB -0.833 31.057 31.823 0.112 0.000 0.645 170 V HN 0.665 nan 8.190 nan 0.000 0.447 171 E N -0.510 119.736 120.200 0.076 0.000 2.085 171 E HA -0.272 4.075 4.350 -0.006 0.000 0.194 171 E C 2.465 179.079 176.600 0.024 0.000 0.994 171 E CA 1.536 57.963 56.400 0.044 0.000 0.801 171 E CB -0.204 29.531 29.700 0.059 0.000 0.743 171 E HN 0.455 nan 8.360 nan 0.000 0.453 172 R N 0.644 121.163 120.500 0.033 0.000 2.081 172 R HA -0.130 4.206 4.340 -0.006 0.000 0.235 172 R C 2.309 178.619 176.300 0.016 0.000 1.131 172 R CA 1.007 57.120 56.100 0.022 0.000 0.960 172 R CB -0.224 30.092 30.300 0.027 0.000 0.856 172 R HN 0.179 nan 8.270 nan 0.000 0.436 173 L N 0.653 121.889 121.223 0.022 0.000 2.042 173 L HA -0.231 4.105 4.340 -0.006 0.000 0.210 173 L C 2.428 179.298 176.870 0.001 0.000 1.076 173 L CA 0.787 55.638 54.840 0.017 0.000 0.749 173 L CB -0.468 41.605 42.059 0.024 0.000 0.893 173 L HN 0.270 nan 8.230 nan 0.000 0.432 174 L N -0.145 121.072 121.223 -0.010 0.000 2.027 174 L HA -0.196 4.140 4.340 -0.006 0.000 0.206 174 L C 2.155 178.999 176.870 -0.043 0.000 1.074 174 L CA 1.775 56.592 54.840 -0.039 0.000 0.745 174 L CB -0.930 41.102 42.059 -0.044 0.000 0.898 174 L HN 0.195 nan 8.230 nan 0.000 0.433 175 D N -0.361 120.024 120.400 -0.025 0.000 2.149 175 D HA -0.178 4.458 4.640 -0.006 0.000 0.198 175 D C 1.751 178.040 176.300 -0.018 0.000 0.990 175 D CA 1.243 55.229 54.000 -0.023 0.000 0.839 175 D CB -0.025 40.769 40.800 -0.011 0.000 0.948 175 D HN 0.339 nan 8.370 nan 0.000 0.460 176 D N -0.058 120.337 120.400 -0.008 0.000 2.123 176 D HA -0.115 4.521 4.640 -0.006 0.000 0.200 176 D C 1.960 178.260 176.300 -0.001 0.000 0.976 176 D CA 0.713 54.713 54.000 0.001 0.000 0.831 176 D CB -0.249 40.558 40.800 0.011 0.000 0.974 176 D HN 0.195 nan 8.370 nan 0.000 0.469 177 E N 0.501 120.694 120.200 -0.011 0.000 2.150 177 E HA -0.081 4.265 4.350 -0.006 0.000 0.193 177 E C 2.017 178.581 176.600 -0.059 0.000 0.985 177 E CA 0.591 56.981 56.400 -0.016 0.000 0.814 177 E CB -0.227 29.458 29.700 -0.025 0.000 0.752 177 E HN 0.261 nan 8.360 nan 0.000 0.466 178 I N -0.221 120.301 120.570 -0.080 0.000 2.202 178 I HA -0.139 4.027 4.170 -0.006 0.000 0.242 178 I C 2.360 178.456 176.117 -0.035 0.000 1.091 178 I CA 1.204 62.451 61.300 -0.089 0.000 1.368 178 I CB -0.550 37.398 38.000 -0.086 0.000 1.058 178 I HN 0.276 nan 8.210 nan 0.000 0.410 179 G N 0.495 109.286 108.800 -0.015 0.000 2.440 179 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.218 179 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.218 179 G C 1.769 176.684 174.900 0.025 0.000 1.154 179 G CA 0.798 45.902 45.100 0.006 0.000 0.767 179 G HN 0.275 nan 8.290 nan 0.000 0.552 180 R N -0.152 120.363 120.500 0.025 0.000 2.081 180 R HA -0.042 4.294 4.340 -0.006 0.000 0.235 180 R C 2.551 178.886 176.300 0.058 0.000 1.131 180 R CA 1.621 57.747 56.100 0.043 0.000 0.960 180 R CB -0.388 29.941 30.300 0.049 0.000 0.856 180 R HN 0.261 nan 8.270 nan 0.000 0.436 181 V N 0.802 120.744 119.914 0.047 0.000 2.453 181 V HA -0.147 3.969 4.120 -0.006 0.000 0.247 181 V C 2.454 178.588 176.094 0.068 0.000 1.048 181 V CA 1.683 64.020 62.300 0.062 0.000 1.049 181 V CB -0.494 31.343 31.823 0.024 0.000 0.672 181 V HN 0.362 nan 8.190 nan 0.000 0.457 182 R N -0.459 120.085 120.500 0.072 0.000 2.073 182 R HA -0.134 4.202 4.340 -0.006 0.000 0.234 182 R C 2.259 178.701 176.300 0.235 0.000 1.134 182 R CA 1.538 57.727 56.100 0.149 0.000 0.952 182 R CB -0.520 29.846 30.300 0.110 0.000 0.850 182 R HN 0.387 nan 8.270 nan 0.000 0.433 183 V N 0.875 120.879 119.914 0.150 0.000 2.255 183 V HA -0.285 3.831 4.120 -0.006 0.000 0.247 183 V C 2.435 178.626 176.094 0.161 0.000 1.051 183 V CA 2.082 64.473 62.300 0.152 0.000 1.018 183 V CB -0.813 31.061 31.823 0.085 0.000 0.641 183 V HN 0.454 nan 8.190 nan 0.000 0.445 184 A N -0.348 122.534 122.820 0.103 0.000 1.908 184 A HA -0.207 4.110 4.320 -0.006 0.000 0.218 184 A C 2.199 179.797 177.584 0.022 0.000 1.181 184 A CA 1.945 54.023 52.037 0.068 0.000 0.627 184 A CB -0.689 18.346 19.000 0.059 0.000 0.818 184 A HN 0.528 nan 8.150 nan 0.000 0.445 185 L N -2.215 118.991 121.223 -0.028 0.000 2.189 185 L HA -0.182 4.154 4.340 -0.006 0.000 0.214 185 L C 1.405 177.986 176.870 -0.482 0.000 1.097 185 L CA 1.127 55.800 54.840 -0.277 0.000 0.764 185 L CB -0.381 41.420 42.059 -0.430 0.000 0.900 185 L HN 0.463 nan 8.230 nan 0.000 0.436 186 F N -1.427 118.533 119.950 0.017 0.000 2.639 186 F HA 0.243 4.765 4.527 -0.007 0.000 0.302 186 F C 0.968 176.775 175.800 0.012 0.000 1.097 186 F CA -0.262 57.745 58.000 0.013 0.000 1.294 186 F CB 0.235 39.240 39.000 0.009 0.000 1.027 186 F HN 0.037 nan 8.300 nan 0.000 0.550 187 Q N 0.000 119.863 119.800 0.105 0.000 2.315 187 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 187 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 187 Q CB 0.000 28.784 28.738 0.076 0.000 1.108 187 Q HN 0.000 nan 8.270 nan 0.000 0.481