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 1w4h_1_A DATA FIRST_RESID 126 DATA SEQUENCE QNNDALSPAI RRLLAEHNLD ASAIKGTGVG GRLTREDVEK HLAKA 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 126 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 126 Q C 0.000 176.000 176.000 0.000 0.000 1.003 126 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 126 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 127 N N 2.633 121.333 118.700 0.000 0.000 2.457 127 N HA 0.192 4.932 4.740 0.000 0.000 0.250 127 N C -0.551 174.959 175.510 -0.000 0.000 0.982 127 N CA -0.213 52.837 53.050 0.000 0.000 0.941 127 N CB 0.171 38.658 38.487 0.000 0.000 1.120 127 N HN 0.045 8.425 8.380 0.000 0.000 0.505 128 N N 3.141 121.841 118.700 0.000 0.000 2.371 128 N HA -0.157 4.583 4.740 -0.000 0.000 0.243 128 N C -0.409 175.100 175.510 -0.001 0.000 1.287 128 N CA 0.097 53.147 53.050 -0.000 0.000 0.911 128 N CB 0.577 39.064 38.487 0.000 0.000 1.142 128 N HN 0.099 8.479 8.380 0.000 0.000 0.451 129 D N -1.360 119.040 120.400 -0.001 0.000 2.425 129 D HA -0.093 4.546 4.640 -0.002 0.000 0.247 129 D C 0.794 177.093 176.300 -0.002 0.000 1.147 129 D CA 0.100 54.099 54.000 -0.002 0.000 0.879 129 D CB 1.337 42.136 40.800 -0.002 0.000 1.179 129 D HN 0.076 8.445 8.370 -0.001 0.000 0.456 130 A N 4.660 127.479 122.820 -0.003 0.000 1.969 130 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 130 A C -0.022 177.559 177.584 -0.004 0.000 1.169 130 A CA 1.675 53.710 52.037 -0.003 0.000 0.635 130 A CB 0.262 19.260 19.000 -0.003 0.000 0.810 130 A HN 0.245 8.393 8.150 -0.003 0.000 0.445 131 L N -2.637 118.583 121.223 -0.005 0.000 2.305 131 L HA 0.100 4.435 4.340 -0.008 0.000 0.281 131 L C -0.550 176.318 176.870 -0.004 0.000 1.085 131 L CA 0.181 55.017 54.840 -0.007 0.000 0.813 131 L CB -0.146 41.908 42.059 -0.008 0.000 1.157 131 L HN -0.313 8.008 8.230 -0.005 -0.094 0.436 132 S N 3.964 119.662 115.700 -0.003 0.000 2.638 132 S HA 0.367 4.836 4.470 -0.001 0.000 0.298 132 S C -0.992 173.608 174.600 -0.000 0.000 1.111 132 S CA -2.334 55.865 58.200 -0.001 0.000 1.027 132 S CB 1.601 64.802 63.200 0.001 0.000 1.064 132 S HN 0.050 8.358 8.310 -0.004 0.000 0.525 133 P HA -0.207 4.213 4.420 -0.000 0.000 0.214 133 P C 0.830 178.131 177.300 0.003 0.000 1.163 133 P CA 2.877 65.977 63.100 0.001 0.000 0.889 133 P CB -0.102 31.599 31.700 0.001 0.000 0.790 134 A N -2.255 120.568 122.820 0.005 0.000 1.898 134 A HA -0.210 4.115 4.320 0.008 0.000 0.216 134 A C 2.008 179.599 177.584 0.013 0.000 1.181 134 A CA 2.883 54.925 52.037 0.009 0.000 0.620 134 A CB -0.892 18.114 19.000 0.010 0.000 0.819 134 A HN 0.265 8.417 8.150 0.004 0.000 0.442 135 I N -1.471 119.105 120.570 0.009 0.000 2.286 135 I HA -0.378 3.802 4.170 0.016 0.000 0.248 135 I C 2.181 178.303 176.117 0.008 0.000 1.115 135 I CA 1.899 63.204 61.300 0.009 0.000 1.392 135 I CB -1.521 36.479 38.000 0.001 0.000 1.065 135 I HN -0.395 7.819 8.210 0.006 0.000 0.418 136 R N -0.623 119.879 120.500 0.003 0.000 2.073 136 R HA -0.462 3.876 4.340 -0.003 0.000 0.234 136 R C 2.297 178.599 176.300 0.004 0.000 1.134 136 R CA 4.373 60.473 56.100 0.000 0.000 0.952 136 R CB -0.262 30.037 30.300 -0.002 0.000 0.850 136 R HN 0.450 8.708 8.270 0.002 0.014 0.433 137 R N -0.239 120.264 120.500 0.005 0.000 2.073 137 R HA -0.261 4.075 4.340 -0.005 0.000 0.234 137 R C 2.473 178.779 176.300 0.009 0.000 1.134 137 R CA 3.257 59.358 56.100 0.001 0.000 0.952 137 R CB -0.241 30.059 30.300 -0.000 0.000 0.850 137 R HN -0.573 7.699 8.270 0.005 0.000 0.433 138 L N -0.035 121.208 121.223 0.034 0.000 2.017 138 L HA -0.293 4.095 4.340 0.080 0.000 0.208 138 L C 1.645 178.595 176.870 0.133 0.000 1.073 138 L CA 3.005 57.899 54.840 0.090 0.000 0.745 138 L CB -0.286 41.831 42.059 0.098 0.000 0.894 138 L HN 0.005 8.252 8.230 0.028 0.000 0.432 139 L N -1.908 119.357 121.223 0.071 0.000 1.989 139 L HA -0.521 3.864 4.340 0.076 0.000 0.211 139 L C 1.974 178.870 176.870 0.043 0.000 1.071 139 L CA 3.338 58.209 54.840 0.052 0.000 0.749 139 L CB -0.671 41.388 42.059 0.000 0.000 0.890 139 L HN 0.334 8.474 8.230 0.042 0.115 0.431 140 A N -2.430 120.398 122.820 0.013 0.000 2.019 140 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 140 A C 2.967 180.534 177.584 -0.027 0.000 1.164 140 A CA 2.828 54.862 52.037 -0.005 0.000 0.644 140 A CB -0.849 18.144 19.000 -0.011 0.000 0.805 140 A HN 0.363 8.519 8.150 0.010 0.000 0.449 141 E N -1.254 118.913 120.200 -0.056 0.000 2.072 141 E HA -0.238 4.030 4.350 -0.136 0.000 0.191 141 E C 1.504 177.954 176.600 -0.250 0.000 0.985 141 E CA 2.424 58.718 56.400 -0.176 0.000 0.801 141 E CB 0.213 29.755 29.700 -0.263 0.000 0.750 141 E HN -0.343 7.870 8.360 -0.024 0.133 0.452 142 H N -4.584 114.484 119.070 -0.002 0.000 2.519 142 H HA 0.188 4.748 4.556 0.007 0.000 0.289 142 H C -1.083 174.246 175.328 0.001 0.000 1.040 142 H CA -0.610 55.440 56.048 0.003 0.000 1.165 142 H CB -0.478 29.290 29.762 0.010 0.000 1.462 142 H HN -0.664 7.647 8.280 0.050 0.000 0.555 143 N N -2.280 116.456 118.700 0.060 0.000 2.708 143 N HA -0.410 4.340 4.740 0.017 0.000 0.249 143 N C -0.843 174.691 175.510 0.039 0.000 1.097 143 N CA 1.323 54.395 53.050 0.037 0.000 0.710 143 N CB -1.296 37.209 38.487 0.031 0.000 1.032 143 N HN -0.436 7.745 8.380 0.020 0.210 0.551 144 L N -3.981 117.267 121.223 0.042 0.000 2.400 144 L HA 0.119 4.454 4.340 -0.009 0.000 0.264 144 L C -1.618 175.225 176.870 -0.046 0.000 1.061 144 L CA -0.951 53.881 54.840 -0.012 0.000 0.799 144 L CB 1.652 43.684 42.059 -0.045 0.000 1.240 144 L HN -0.206 7.945 8.230 0.069 0.121 0.461 145 D N -1.410 118.932 120.400 -0.096 0.000 2.757 145 D HA 0.141 4.748 4.640 -0.055 0.000 0.249 145 D C 0.100 176.326 176.300 -0.123 0.000 1.168 145 D CA -1.035 52.916 54.000 -0.080 0.000 0.870 145 D CB 2.805 43.576 40.800 -0.048 0.000 1.411 145 D HN -0.044 8.239 8.370 -0.145 0.000 0.525 146 A N 6.689 129.457 122.820 -0.087 0.000 2.032 146 A HA -0.274 3.979 4.320 -0.113 0.000 0.221 146 A C 1.190 178.733 177.584 -0.068 0.000 1.165 146 A CA 2.681 54.668 52.037 -0.082 0.000 0.645 146 A CB -0.376 18.597 19.000 -0.045 0.000 0.807 146 A HN 0.699 8.813 8.150 -0.061 0.000 0.453 147 S N -1.538 114.131 115.700 -0.050 0.000 2.383 147 S HA -0.345 4.114 4.470 -0.017 0.000 0.229 147 S C 1.101 175.690 174.600 -0.019 0.000 1.030 147 S CA 2.810 60.994 58.200 -0.026 0.000 1.002 147 S CB -0.076 63.114 63.200 -0.016 0.000 0.829 147 S HN -0.640 7.779 8.310 -0.049 -0.139 0.467 148 A N -1.159 121.633 122.820 -0.046 0.000 2.067 148 A HA -0.014 4.343 4.320 0.063 0.000 0.217 148 A C -0.209 177.404 177.584 0.049 0.000 1.156 148 A CA 0.888 52.934 52.037 0.015 0.000 0.683 148 A CB 0.505 19.516 19.000 0.017 0.000 0.808 148 A HN -0.376 7.605 8.150 -0.085 0.118 0.455 149 I N -2.554 117.962 120.570 -0.090 0.000 2.428 149 I HA -0.117 4.181 4.170 0.213 0.000 0.296 149 I C -0.963 175.172 176.117 0.029 0.000 0.985 149 I CA -0.532 60.768 61.300 0.001 0.000 1.260 149 I CB 1.419 39.349 38.000 -0.116 0.000 1.389 149 I HN -0.848 7.105 8.210 -0.143 0.171 0.484 150 K N 4.111 124.546 120.400 0.059 0.000 2.201 150 K HA 0.131 4.466 4.320 0.024 0.000 0.278 150 K C -0.402 176.211 176.600 0.021 0.000 1.027 150 K CA -0.461 55.846 56.287 0.034 0.000 0.909 150 K CB 1.237 33.759 32.500 0.036 0.000 1.062 150 K HN 0.143 8.452 8.250 0.098 0.000 0.465 151 G N 1.645 110.452 108.800 0.012 0.000 2.325 151 G HA2 0.109 4.221 3.960 0.004 0.000 0.298 151 G HA3 0.109 4.263 3.960 0.008 -0.189 0.298 151 G C -0.845 174.060 174.900 0.008 0.000 1.134 151 G CA -0.224 44.880 45.100 0.008 0.000 0.876 151 G HN 0.254 8.550 8.290 0.010 0.000 0.452 152 T N 6.019 120.578 114.554 0.008 0.000 3.266 152 T HA 0.217 4.571 4.350 0.006 0.000 0.278 152 T C 0.205 174.908 174.700 0.005 0.000 1.010 152 T CA -1.771 60.333 62.100 0.007 0.000 0.909 152 T CB -0.001 68.872 68.868 0.007 0.000 1.122 152 T HN -0.176 8.330 8.240 0.008 -0.262 0.536 153 G N 0.682 109.485 108.800 0.004 0.000 2.510 153 G HA2 0.104 4.066 3.960 0.003 0.000 0.280 153 G HA3 0.104 4.066 3.960 0.003 0.000 0.280 153 G C -0.772 174.129 174.900 0.003 0.000 1.386 153 G CA -1.361 43.740 45.100 0.003 0.000 1.047 153 G HN -0.101 8.076 8.290 0.004 0.115 0.527 154 V N 1.527 121.443 119.914 0.002 0.000 2.459 154 V HA -0.395 3.726 4.120 0.002 0.000 0.255 154 V C 0.248 176.343 176.094 0.002 0.000 1.015 154 V CA 1.711 64.012 62.300 0.002 0.000 1.163 154 V CB -1.689 30.135 31.823 0.002 0.000 1.109 154 V HN 0.148 8.339 8.190 0.002 0.000 0.473 155 G N 4.989 113.790 108.800 0.002 0.000 2.184 155 G HA2 -0.180 3.780 3.960 0.001 0.000 0.206 155 G HA3 -0.180 3.781 3.960 0.002 0.000 0.206 155 G C -0.045 174.856 174.900 0.002 0.000 0.995 155 G CA -0.381 44.720 45.100 0.002 0.000 0.651 155 G HN -0.221 8.070 8.290 0.002 0.000 0.511 156 G N -1.460 107.341 108.800 0.003 0.000 2.148 156 G HA2 -0.297 3.665 3.960 0.003 0.000 0.203 156 G HA3 -0.297 3.786 3.960 0.004 -0.121 0.203 156 G C -1.259 173.643 174.900 0.003 0.000 0.993 156 G CA -0.544 44.558 45.100 0.003 0.000 0.661 156 G HN 0.243 8.347 8.290 0.003 0.187 0.518 157 R N -1.937 118.565 120.500 0.002 0.000 2.774 157 R HA -0.108 4.232 4.340 0.000 0.000 0.269 157 R C -0.883 175.418 176.300 0.001 0.000 1.068 157 R CA -0.327 55.773 56.100 0.001 0.000 1.180 157 R CB 0.639 30.939 30.300 0.001 0.000 1.077 157 R HN -0.488 7.783 8.270 0.002 0.000 0.513 158 L N 1.132 122.354 121.223 -0.001 0.000 2.397 158 L HA 0.270 4.739 4.340 0.001 -0.128 0.271 158 L C -0.266 176.605 176.870 0.001 0.000 1.148 158 L CA -0.482 54.357 54.840 -0.002 0.000 0.825 158 L CB -0.365 41.688 42.059 -0.008 0.000 1.117 158 L HN -0.028 8.089 8.230 -0.002 0.111 0.456 159 T N -0.305 114.250 114.554 0.003 0.000 2.906 159 T HA 0.349 4.701 4.350 0.004 0.000 0.295 159 T C -0.080 174.624 174.700 0.006 0.000 1.075 159 T CA -2.262 59.841 62.100 0.005 0.000 1.005 159 T CB 2.737 71.608 68.868 0.005 0.000 1.136 159 T HN 0.047 8.516 8.240 0.004 -0.226 0.498 160 R N 1.571 122.075 120.500 0.007 0.000 2.170 160 R HA -0.430 3.916 4.340 0.011 0.000 0.242 160 R C 1.625 177.930 176.300 0.008 0.000 1.145 160 R CA 4.217 60.323 56.100 0.009 0.000 0.984 160 R CB -0.175 30.132 30.300 0.011 0.000 0.869 160 R HN 0.685 8.959 8.270 0.007 0.000 0.455 161 E N -2.867 117.338 120.200 0.008 0.000 2.106 161 E HA -0.270 4.083 4.350 0.006 0.000 0.192 161 E C 2.119 178.727 176.600 0.012 0.000 0.984 161 E CA 3.581 59.986 56.400 0.008 0.000 0.806 161 E CB -0.522 29.182 29.700 0.007 0.000 0.750 161 E HN 0.538 8.870 8.360 0.007 0.032 0.458 162 D N -0.345 120.064 120.400 0.016 0.000 2.149 162 D HA -0.189 4.472 4.640 0.034 0.000 0.201 162 D C 2.508 178.833 176.300 0.042 0.000 0.972 162 D CA 3.097 57.115 54.000 0.029 0.000 0.835 162 D CB -0.397 40.418 40.800 0.024 0.000 0.966 162 D HN -0.358 7.918 8.370 0.012 0.101 0.476 163 V N 0.460 120.383 119.914 0.016 0.000 2.270 163 V HA -0.455 3.659 4.120 -0.010 0.000 0.245 163 V C 1.785 177.877 176.094 -0.003 0.000 1.043 163 V CA 4.241 66.542 62.300 0.001 0.000 1.014 163 V CB -0.335 31.484 31.823 -0.007 0.000 0.645 163 V HN -0.144 8.052 8.190 0.010 0.000 0.447 164 E N -1.454 118.740 120.200 -0.012 0.000 2.153 164 E HA -0.325 3.977 4.350 -0.080 0.000 0.194 164 E C 2.844 179.432 176.600 -0.020 0.000 0.988 164 E CA 3.062 59.441 56.400 -0.034 0.000 0.811 164 E CB -0.608 29.082 29.700 -0.017 0.000 0.746 164 E HN -0.129 8.230 8.360 -0.002 0.000 0.466 165 K N -1.398 119.007 120.400 0.008 0.000 2.103 165 K HA -0.214 4.100 4.320 -0.011 0.000 0.204 165 K C 2.337 178.946 176.600 0.014 0.000 1.052 165 K CA 2.372 58.663 56.287 0.006 0.000 0.945 165 K CB -0.096 32.410 32.500 0.011 0.000 0.722 165 K HN -0.255 7.987 8.250 0.015 0.017 0.443 166 H N 0.177 119.219 119.070 -0.047 0.000 2.421 166 H HA -0.274 4.262 4.556 -0.033 0.000 0.298 166 H C 2.361 177.652 175.328 -0.061 0.000 1.087 166 H CA 3.441 59.462 56.048 -0.045 0.000 1.330 166 H CB 0.075 29.815 29.762 -0.038 0.000 1.388 166 H HN -0.387 7.894 8.280 0.137 0.081 0.526 167 L N -1.842 119.414 121.223 0.055 0.000 2.270 167 L HA -0.147 4.207 4.340 0.022 0.000 0.210 167 L C 1.305 178.142 176.870 -0.055 0.000 1.104 167 L CA 2.166 56.986 54.840 -0.034 0.000 0.804 167 L CB -0.108 41.832 42.059 -0.199 0.000 0.937 167 L HN -0.590 7.545 8.230 0.039 0.119 0.450 168 A N -0.741 122.048 122.820 -0.051 0.000 1.972 168 A HA -0.233 4.063 4.320 -0.040 0.000 0.219 168 A C 1.031 178.585 177.584 -0.051 0.000 1.169 168 A CA 2.682 54.692 52.037 -0.045 0.000 0.635 168 A CB -0.029 18.950 19.000 -0.036 0.000 0.810 168 A HN -0.255 7.767 8.150 -0.042 0.103 0.446 169 K N -2.915 117.440 120.400 -0.076 0.000 2.242 169 K HA 0.012 4.293 4.320 -0.064 0.000 0.200 169 K C 0.923 177.471 176.600 -0.087 0.000 1.050 169 K CA 0.013 56.247 56.287 -0.089 0.000 0.981 169 K CB 0.470 32.895 32.500 -0.126 0.000 0.795 169 K HN -0.346 7.829 8.250 -0.090 0.021 0.477 170 A N 0.000 122.764 122.820 -0.094 0.000 2.254 170 A HA 0.000 4.281 4.320 -0.065 0.000 0.244 170 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 170 A CB 0.000 19.002 19.000 0.004 0.000 0.831 170 A HN 0.000 8.004 8.150 -0.105 0.082 0.486