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 1jkp_1_C DATA FIRST_RESID 139 DATA SEQUENCE GRPRAINKHE QEQISRLLEK GHPRQQLAII FGIGVSTLYR YFPASSI 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 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 139 G C 0.000 174.907 174.900 0.012 0.000 0.946 139 G CA 0.000 45.105 45.100 0.008 0.000 0.502 140 R N 2.146 122.655 120.500 0.015 0.000 2.298 140 R HA 0.488 4.824 4.340 -0.007 0.000 0.310 140 R C -1.728 174.588 176.300 0.027 0.000 1.068 140 R CA -0.882 55.230 56.100 0.020 0.000 0.957 140 R CB 0.559 30.872 30.300 0.022 0.000 1.003 140 R HN 0.422 nan 8.270 nan 0.000 0.454 141 P HA -0.030 nan 4.420 nan 0.000 0.265 141 P C -0.667 176.663 177.300 0.049 0.000 1.187 141 P CA 0.154 63.275 63.100 0.035 0.000 0.766 141 P CB 0.663 32.382 31.700 0.031 0.000 0.820 142 R N 1.098 121.636 120.500 0.062 0.000 2.893 142 R HA 0.198 4.534 4.340 -0.007 0.000 0.279 142 R C 1.584 177.939 176.300 0.091 0.000 1.076 142 R CA 0.305 56.464 56.100 0.098 0.000 1.203 142 R CB 0.031 30.409 30.300 0.129 0.000 1.137 142 R HN 0.615 nan 8.270 nan 0.000 0.541 143 A N 1.293 124.178 122.820 0.109 0.000 2.030 143 A HA 0.159 4.475 4.320 -0.007 0.000 0.215 143 A C 0.755 178.335 177.584 -0.006 0.000 1.164 143 A CA 0.689 52.747 52.037 0.035 0.000 0.697 143 A CB -0.068 18.932 19.000 -0.001 0.000 0.827 143 A HN 0.616 nan 8.150 nan 0.000 0.457 144 I N -1.795 118.762 120.570 -0.021 0.000 2.680 144 I HA 0.408 4.575 4.170 -0.007 0.000 0.291 144 I C -1.534 174.626 176.117 0.072 0.000 1.244 144 I CA -1.110 60.180 61.300 -0.017 0.000 1.042 144 I CB 1.629 39.522 38.000 -0.179 0.000 1.277 144 I HN 0.212 nan 8.210 nan 0.000 0.423 145 N N 4.236 122.995 118.700 0.098 0.000 2.408 145 N HA 0.287 5.023 4.740 -0.007 0.000 0.260 145 N C 0.404 175.997 175.510 0.139 0.000 1.242 145 N CA -0.726 52.395 53.050 0.118 0.000 0.959 145 N CB 0.829 39.379 38.487 0.106 0.000 1.201 145 N HN 0.528 nan 8.380 nan 0.000 0.511 146 K N -0.628 119.852 120.400 0.133 0.000 2.089 146 K HA -0.239 4.077 4.320 -0.007 0.000 0.210 146 K C 1.753 178.440 176.600 0.145 0.000 1.048 146 K CA 1.525 57.891 56.287 0.130 0.000 0.926 146 K CB -0.606 31.957 32.500 0.106 0.000 0.714 146 K HN 0.583 nan 8.250 nan 0.000 0.448 147 H N 0.644 119.750 119.070 0.060 0.000 2.290 147 H HA -0.123 4.434 4.556 0.003 0.000 0.298 147 H C 1.749 177.120 175.328 0.071 0.000 1.087 147 H CA 2.029 58.111 56.048 0.056 0.000 1.291 147 H CB 0.303 30.095 29.762 0.050 0.000 1.369 147 H HN 0.345 nan 8.280 nan 0.000 0.492 148 E N 0.358 120.687 120.200 0.214 0.000 2.058 148 E HA -0.214 4.132 4.350 -0.007 0.000 0.194 148 E C 2.467 179.086 176.600 0.033 0.000 0.997 148 E CA 1.045 57.551 56.400 0.177 0.000 0.801 148 E CB -0.077 29.736 29.700 0.189 0.000 0.746 148 E HN 0.596 nan 8.360 nan 0.000 0.450 149 Q N 0.588 120.432 119.800 0.073 0.000 2.112 149 Q HA -0.230 4.106 4.340 -0.007 0.000 0.206 149 Q C 2.118 178.164 176.000 0.077 0.000 0.987 149 Q CA 1.439 57.332 55.803 0.150 0.000 0.858 149 Q CB -0.086 28.785 28.738 0.221 0.000 0.905 149 Q HN 0.344 nan 8.270 nan 0.000 0.420 150 E N 0.548 120.756 120.200 0.014 0.000 2.007 150 E HA -0.263 4.083 4.350 -0.007 0.000 0.194 150 E C 2.074 178.601 176.600 -0.122 0.000 0.999 150 E CA 1.183 57.552 56.400 -0.053 0.000 0.811 150 E CB -0.094 29.550 29.700 -0.094 0.000 0.762 150 E HN 0.301 nan 8.360 nan 0.000 0.450 151 Q N 0.874 120.593 119.800 -0.134 0.000 2.047 151 Q HA -0.257 4.079 4.340 -0.007 0.000 0.211 151 Q C 2.151 178.045 176.000 -0.176 0.000 1.005 151 Q CA 2.171 57.910 55.803 -0.108 0.000 0.866 151 Q CB -0.295 28.458 28.738 0.025 0.000 0.938 151 Q HN 0.302 nan 8.270 nan 0.000 0.414 152 I N 0.003 120.394 120.570 -0.298 0.000 2.142 152 I HA -0.283 3.883 4.170 -0.007 0.000 0.240 152 I C 2.674 178.427 176.117 -0.606 0.000 1.078 152 I CA 1.337 62.304 61.300 -0.556 0.000 1.343 152 I CB -0.470 37.068 38.000 -0.769 0.000 1.046 152 I HN 0.313 nan 8.210 nan 0.000 0.405 153 S N 0.198 115.548 115.700 -0.583 0.000 2.402 153 S HA -0.253 4.213 4.470 -0.007 0.000 0.233 153 S C 2.163 176.572 174.600 -0.318 0.000 1.030 153 S CA 1.619 59.490 58.200 -0.548 0.000 1.003 153 S CB -0.256 62.837 63.200 -0.178 0.000 0.813 153 S HN 0.296 nan 8.310 nan 0.000 0.477 154 R N 0.032 120.389 120.500 -0.239 0.000 2.057 154 R HA 0.141 4.477 4.340 -0.007 0.000 0.229 154 R C 2.379 178.565 176.300 -0.189 0.000 1.136 154 R CA 1.320 57.320 56.100 -0.166 0.000 0.952 154 R CB -0.407 29.815 30.300 -0.130 0.000 0.848 154 R HN 0.397 nan 8.270 nan 0.000 0.430 155 L N 0.852 121.916 121.223 -0.265 0.000 2.081 155 L HA -0.244 4.092 4.340 -0.007 0.000 0.212 155 L C 2.361 179.097 176.870 -0.223 0.000 1.080 155 L CA 1.252 55.867 54.840 -0.375 0.000 0.754 155 L CB -0.365 41.380 42.059 -0.522 0.000 0.893 155 L HN 0.331 nan 8.230 nan 0.000 0.433 156 L N -0.122 120.939 121.223 -0.269 0.000 2.201 156 L HA -0.172 4.164 4.340 -0.007 0.000 0.212 156 L C 2.819 179.624 176.870 -0.108 0.000 1.105 156 L CA 1.358 56.073 54.840 -0.209 0.000 0.775 156 L CB -0.646 41.183 42.059 -0.384 0.000 0.913 156 L HN 0.374 nan 8.230 nan 0.000 0.440 157 E N 0.055 120.190 120.200 -0.108 0.000 2.489 157 E HA -0.083 4.263 4.350 -0.007 0.000 0.193 157 E C 1.865 178.459 176.600 -0.011 0.000 1.057 157 E CA 0.196 56.563 56.400 -0.054 0.000 0.866 157 E CB -0.139 29.525 29.700 -0.061 0.000 0.916 157 E HN 0.415 nan 8.360 nan 0.000 0.500 158 K N -1.526 118.891 120.400 0.028 0.000 2.361 158 K HA 0.249 4.565 4.320 -0.007 0.000 0.194 158 K C 1.136 177.790 176.600 0.092 0.000 1.032 158 K CA 0.535 56.871 56.287 0.082 0.000 1.048 158 K CB 0.737 33.330 32.500 0.156 0.000 0.842 158 K HN 0.426 nan 8.250 nan 0.000 0.526 159 G N 1.057 109.908 108.800 0.085 0.000 2.192 159 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.193 159 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.193 159 G C -0.526 174.376 174.900 0.004 0.000 0.999 159 G CA -0.488 44.624 45.100 0.021 0.000 0.659 159 G HN 0.326 nan 8.290 nan 0.000 0.503 160 H N 2.670 121.707 119.070 -0.055 0.000 2.964 160 H HA 0.389 4.941 4.556 -0.005 0.000 0.328 160 H C -1.683 173.607 175.328 -0.064 0.000 1.030 160 H CA -0.007 56.010 56.048 -0.051 0.000 1.445 160 H CB 0.784 30.514 29.762 -0.052 0.000 1.449 160 H HN 0.227 nan 8.280 nan 0.000 0.581 161 P HA 0.050 nan 4.420 nan 0.000 0.276 161 P C 0.193 177.485 177.300 -0.012 0.000 1.230 161 P CA -0.312 62.792 63.100 0.007 0.000 0.776 161 P CB 1.188 32.894 31.700 0.010 0.000 0.888 162 R N 1.739 122.192 120.500 -0.078 0.000 2.127 162 R HA -0.151 4.185 4.340 -0.007 0.000 0.238 162 R C 2.266 178.535 176.300 -0.052 0.000 1.134 162 R CA 1.422 57.434 56.100 -0.147 0.000 0.975 162 R CB -0.221 29.843 30.300 -0.394 0.000 0.865 162 R HN 0.595 nan 8.270 nan 0.000 0.447 163 Q N 0.276 120.079 119.800 0.005 0.000 2.061 163 Q HA -0.244 4.092 4.340 -0.007 0.000 0.204 163 Q C 2.607 178.632 176.000 0.042 0.000 0.984 163 Q CA 2.299 58.126 55.803 0.041 0.000 0.846 163 Q CB -0.382 28.389 28.738 0.055 0.000 0.902 163 Q HN 0.573 nan 8.270 nan 0.000 0.421 164 Q N 1.492 121.318 119.800 0.044 0.000 1.965 164 Q HA -0.091 4.245 4.340 -0.007 0.000 0.200 164 Q C 2.158 178.215 176.000 0.094 0.000 0.981 164 Q CA 1.458 57.300 55.803 0.064 0.000 0.834 164 Q CB -1.174 27.607 28.738 0.071 0.000 0.900 164 Q HN 0.426 nan 8.270 nan 0.000 0.426 165 L N 0.258 121.541 121.223 0.101 0.000 2.103 165 L HA -0.285 4.051 4.340 -0.007 0.000 0.215 165 L C 2.953 179.926 176.870 0.172 0.000 1.080 165 L CA 1.291 56.221 54.840 0.150 0.000 0.764 165 L CB -0.687 41.355 42.059 -0.028 0.000 0.890 165 L HN 0.617 nan 8.230 nan 0.000 0.435 166 A N 0.476 123.340 122.820 0.073 0.000 1.858 166 A HA -0.179 4.137 4.320 -0.007 0.000 0.216 166 A C 2.144 179.786 177.584 0.096 0.000 1.190 166 A CA 1.621 53.699 52.037 0.068 0.000 0.617 166 A CB -0.625 18.400 19.000 0.041 0.000 0.827 166 A HN 0.368 nan 8.150 nan 0.000 0.443 167 I N -0.307 120.310 120.570 0.079 0.000 2.208 167 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 167 I C 2.316 178.472 176.117 0.065 0.000 1.097 167 I CA 1.417 62.755 61.300 0.063 0.000 1.363 167 I CB -0.520 37.509 38.000 0.048 0.000 1.051 167 I HN 0.317 nan 8.210 nan 0.000 0.413 168 I N 0.194 120.819 120.570 0.091 0.000 2.110 168 I HA -0.260 3.906 4.170 -0.007 0.000 0.236 168 I C 1.946 178.064 176.117 0.003 0.000 1.068 168 I CA 1.577 62.902 61.300 0.040 0.000 1.333 168 I CB -0.416 37.616 38.000 0.053 0.000 1.054 168 I HN 0.012 nan 8.210 nan 0.000 0.402 169 F N 1.678 121.613 119.950 -0.025 0.000 2.773 169 F HA 0.112 4.635 4.527 -0.008 0.000 0.299 169 F C 1.683 177.470 175.800 -0.023 0.000 1.204 169 F CA 0.664 58.646 58.000 -0.029 0.000 1.454 169 F CB -1.092 37.880 39.000 -0.046 0.000 1.117 169 F HN 0.249 nan 8.300 nan 0.000 0.590 170 G N 1.859 110.726 108.800 0.111 0.000 2.295 170 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.287 170 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.287 170 G C 0.011 174.955 174.900 0.074 0.000 1.055 170 G CA 0.544 45.685 45.100 0.069 0.000 0.922 170 G HN 0.600 nan 8.290 nan 0.000 0.503 171 I N -3.580 117.039 120.570 0.080 0.000 2.913 171 I HA 0.840 5.006 4.170 -0.007 0.000 0.302 171 I C 0.467 176.613 176.117 0.047 0.000 1.246 171 I CA -1.045 60.285 61.300 0.050 0.000 1.010 171 I CB 1.717 39.728 38.000 0.018 0.000 1.259 171 I HN 0.292 nan 8.210 nan 0.000 0.434 172 G N 2.543 111.371 108.800 0.047 0.000 2.527 172 G HA2 0.399 4.355 3.960 -0.007 0.000 0.248 172 G HA3 0.399 4.355 3.960 -0.007 0.000 0.248 172 G C 0.746 175.689 174.900 0.071 0.000 1.231 172 G CA -0.474 44.661 45.100 0.059 0.000 0.838 172 G HN 0.619 nan 8.290 nan 0.000 0.570 173 V N 1.727 121.697 119.914 0.093 0.000 2.332 173 V HA -0.244 3.872 4.120 -0.007 0.000 0.248 173 V C 3.136 179.368 176.094 0.232 0.000 1.055 173 V CA 2.609 64.991 62.300 0.137 0.000 1.038 173 V CB -0.811 31.129 31.823 0.195 0.000 0.651 173 V HN 0.876 nan 8.190 nan 0.000 0.450 174 S N -0.454 115.372 115.700 0.210 0.000 2.400 174 S HA -0.245 4.221 4.470 -0.007 0.000 0.232 174 S C 1.891 176.610 174.600 0.198 0.000 1.025 174 S CA 1.890 60.222 58.200 0.220 0.000 0.993 174 S CB -0.886 62.387 63.200 0.122 0.000 0.808 174 S HN 0.610 nan 8.310 nan 0.000 0.478 175 T N 3.085 117.727 114.554 0.147 0.000 2.708 175 T HA 0.089 4.435 4.350 -0.007 0.000 0.266 175 T C 1.728 176.528 174.700 0.167 0.000 1.037 175 T CA 1.363 63.554 62.100 0.152 0.000 1.146 175 T CB -0.538 68.385 68.868 0.092 0.000 0.865 175 T HN 0.294 nan 8.240 nan 0.000 0.435 176 L N -0.450 120.825 121.223 0.087 0.000 2.012 176 L HA -0.131 4.205 4.340 -0.007 0.000 0.210 176 L C 2.418 179.364 176.870 0.126 0.000 1.073 176 L CA 1.616 56.505 54.840 0.083 0.000 0.748 176 L CB -0.646 41.385 42.059 -0.047 0.000 0.891 176 L HN 0.284 nan 8.230 nan 0.000 0.431 177 Y N -0.170 120.212 120.300 0.137 0.000 2.384 177 Y HA -0.277 4.269 4.550 -0.006 0.000 0.289 177 Y C 2.744 178.683 175.900 0.066 0.000 1.152 177 Y CA 1.505 59.671 58.100 0.110 0.000 1.258 177 Y CB -0.364 38.139 38.460 0.071 0.000 0.979 177 Y HN 0.150 nan 8.280 nan 0.000 0.549 178 R N -0.821 119.793 120.500 0.190 0.000 2.062 178 R HA -0.122 4.214 4.340 -0.007 0.000 0.226 178 R C 1.629 177.880 176.300 -0.083 0.000 1.125 178 R CA 1.580 57.717 56.100 0.062 0.000 0.966 178 R CB -1.044 29.298 30.300 0.070 0.000 0.861 178 R HN 0.249 nan 8.270 nan 0.000 0.433 179 Y N -0.887 119.190 120.300 -0.372 0.000 2.509 179 Y HA 0.102 4.648 4.550 -0.008 0.000 0.293 179 Y C -0.159 174.951 175.900 -1.315 0.000 1.133 179 Y CA 0.846 58.415 58.100 -0.885 0.000 1.283 179 Y CB 0.283 37.997 38.460 -1.243 0.000 1.001 179 Y HN -0.046 nan 8.280 nan 0.000 0.555 180 F N -1.004 119.011 119.950 0.109 0.000 3.228 180 F HA 0.382 4.904 4.527 -0.009 0.000 0.385 180 F C -2.906 172.929 175.800 0.058 0.000 1.247 180 F CA -2.789 55.236 58.000 0.042 0.000 1.211 180 F CB 0.759 39.748 39.000 -0.020 0.000 1.719 180 F HN -0.291 nan 8.300 nan 0.000 0.630 181 P HA 0.099 nan 4.420 nan 0.000 0.268 181 P C 0.668 178.095 177.300 0.211 0.000 1.205 181 P CA 0.229 63.452 63.100 0.206 0.000 0.771 181 P CB 1.212 32.983 31.700 0.117 0.000 0.858 182 A N 2.656 125.634 122.820 0.263 0.000 2.076 182 A HA -0.145 4.171 4.320 -0.007 0.000 0.220 182 A C 1.599 179.255 177.584 0.121 0.000 1.160 182 A CA 1.970 54.127 52.037 0.201 0.000 0.653 182 A CB -1.195 17.950 19.000 0.241 0.000 0.801 182 A HN 0.573 nan 8.150 nan 0.000 0.455 183 S N -0.519 115.244 115.700 0.105 0.000 2.622 183 S HA 0.213 4.679 4.470 -0.007 0.000 0.236 183 S C 0.679 175.319 174.600 0.067 0.000 0.956 183 S CA 0.383 58.625 58.200 0.070 0.000 0.971 183 S CB -0.393 62.838 63.200 0.052 0.000 0.782 183 S HN 0.815 nan 8.310 nan 0.000 0.468 184 S N 0.706 116.459 115.700 0.089 0.000 2.668 184 S HA 0.569 5.035 4.470 -0.007 0.000 0.244 184 S C -0.145 174.511 174.600 0.093 0.000 1.140 184 S CA -0.597 57.657 58.200 0.089 0.000 1.134 184 S CB -0.264 63.002 63.200 0.110 0.000 0.954 184 S HN 0.310 nan 8.310 nan 0.000 0.490 185 I N 0.000 120.609 120.570 0.064 0.000 0.000 185 I HA 0.000 4.166 4.170 -0.007 0.000 0.000 185 I CA 0.000 61.324 61.300 0.040 0.000 0.000 185 I CB 0.000 38.017 38.000 0.029 0.000 0.000 185 I HN 0.000 nan 8.210 nan 0.000 0.000