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 1jko_1_C DATA FIRST_RESID 139 DATA SEQUENCE GRPRAINKHE QEQISRLLEK GHPRQQLAII FGIGVSTLYR YFPASS 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 3.960 3.960 -0.000 0.000 0.244 139 G C 0.000 174.906 174.900 0.010 0.000 0.946 139 G CA 0.000 45.104 45.100 0.007 0.000 0.502 140 R N 2.743 123.250 120.500 0.012 0.000 2.298 140 R HA 0.497 4.837 4.340 -0.000 0.000 0.310 140 R C -1.899 174.415 176.300 0.023 0.000 1.068 140 R CA -1.031 55.079 56.100 0.017 0.000 0.957 140 R CB 0.729 31.040 30.300 0.018 0.000 1.003 140 R HN 0.296 nan 8.270 nan 0.000 0.454 141 P HA 0.080 nan 4.420 nan 0.000 0.271 141 P C -0.714 176.612 177.300 0.045 0.000 1.218 141 P CA -0.086 63.032 63.100 0.031 0.000 0.780 141 P CB 0.849 32.565 31.700 0.026 0.000 0.901 142 R N 0.751 121.286 120.500 0.058 0.000 2.840 142 R HA 0.296 4.636 4.340 -0.000 0.000 0.282 142 R C 1.323 177.667 176.300 0.073 0.000 1.133 142 R CA 0.171 56.326 56.100 0.091 0.000 1.208 142 R CB -0.005 30.370 30.300 0.126 0.000 1.160 142 R HN 0.601 nan 8.270 nan 0.000 0.576 143 A N 0.779 123.645 122.820 0.077 0.000 2.167 143 A HA 0.209 4.529 4.320 -0.000 0.000 0.208 143 A C 0.663 178.252 177.584 0.007 0.000 1.198 143 A CA 0.139 52.201 52.037 0.042 0.000 0.863 143 A CB 0.148 19.174 19.000 0.044 0.000 0.904 143 A HN 0.619 nan 8.150 nan 0.000 0.484 144 I N -0.524 120.015 120.570 -0.053 0.000 2.497 144 I HA 0.450 4.620 4.170 -0.000 0.000 0.284 144 I C -1.314 174.775 176.117 -0.046 0.000 1.060 144 I CA -1.081 60.158 61.300 -0.101 0.000 1.071 144 I CB 1.329 39.133 38.000 -0.326 0.000 1.216 144 I HN 0.166 nan 8.210 nan 0.000 0.442 145 N N 3.948 122.657 118.700 0.016 0.000 2.424 145 N HA 0.309 5.049 4.740 -0.000 0.000 0.257 145 N C 1.140 176.678 175.510 0.048 0.000 1.250 145 N CA -0.082 52.992 53.050 0.041 0.000 0.946 145 N CB 0.550 39.061 38.487 0.040 0.000 1.175 145 N HN 0.670 nan 8.380 nan 0.000 0.477 146 K N -1.273 119.163 120.400 0.060 0.000 2.293 146 K HA -0.250 4.070 4.320 -0.000 0.000 0.204 146 K C 2.199 178.836 176.600 0.063 0.000 1.045 146 K CA 2.507 58.834 56.287 0.067 0.000 0.933 146 K CB -2.251 30.284 32.500 0.058 0.000 0.736 146 K HN 0.832 nan 8.250 nan 0.000 0.463 147 H N -1.510 117.592 119.070 0.053 0.000 2.333 147 H HA 0.199 4.755 4.556 -0.000 0.000 0.302 147 H C 2.601 177.966 175.328 0.062 0.000 1.075 147 H CA 2.555 58.633 56.048 0.050 0.000 1.348 147 H CB -0.767 nan 29.762 nan 0.000 1.393 147 H HN 0.805 nan 8.280 nan 0.000 0.509 148 E N 0.118 120.363 120.200 0.075 0.000 2.107 148 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 148 E C 2.442 179.090 176.600 0.080 0.000 0.982 148 E CA 1.845 58.303 56.400 0.097 0.000 0.809 148 E CB -1.433 28.346 29.700 0.132 0.000 0.756 148 E HN 0.992 nan 8.360 nan 0.000 0.459 149 Q N -0.679 119.183 119.800 0.103 0.000 2.376 149 Q HA -0.024 4.316 4.340 -0.000 0.000 0.211 149 Q C 2.117 178.239 176.000 0.204 0.000 0.986 149 Q CA 2.959 58.898 55.803 0.228 0.000 0.886 149 Q CB -1.118 nan 28.738 nan 0.000 0.927 149 Q HN 0.954 nan 8.270 nan 0.000 0.457 150 E N -0.252 120.005 120.200 0.096 0.000 2.228 150 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 150 E C 1.841 178.441 176.600 0.000 0.000 0.909 150 E CA 0.850 57.280 56.400 0.050 0.000 0.911 150 E CB -0.468 nan 29.700 nan 0.000 0.887 150 E HN 0.828 nan 8.360 nan 0.000 0.481 151 Q N -0.111 119.698 119.800 0.014 0.000 2.050 151 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 151 Q C 2.289 178.255 176.000 -0.057 0.000 0.980 151 Q CA 1.904 57.712 55.803 0.007 0.000 0.840 151 Q CB -0.269 28.506 28.738 0.062 0.000 0.898 151 Q HN 0.572 nan 8.270 nan 0.000 0.424 152 I N 0.505 121.003 120.570 -0.120 0.000 2.202 152 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 152 I C 2.681 178.502 176.117 -0.495 0.000 1.091 152 I CA 1.136 62.232 61.300 -0.339 0.000 1.368 152 I CB -0.347 37.374 38.000 -0.465 0.000 1.058 152 I HN 0.318 nan 8.210 nan 0.000 0.410 153 S N 0.617 116.004 115.700 -0.522 0.000 2.374 153 S HA -0.299 4.171 4.470 -0.000 0.000 0.227 153 S C 2.542 176.974 174.600 -0.279 0.000 1.037 153 S CA 2.140 60.007 58.200 -0.554 0.000 1.024 153 S CB -0.291 62.785 63.200 -0.206 0.000 0.861 153 S HN 0.476 nan 8.310 nan 0.000 0.456 154 R N 1.157 121.563 120.500 -0.156 0.000 2.070 154 R HA 0.120 4.460 4.340 -0.000 0.000 0.233 154 R C 2.475 178.746 176.300 -0.048 0.000 1.137 154 R CA 1.740 57.796 56.100 -0.074 0.000 0.945 154 R CB -1.690 nan 30.300 nan 0.000 0.845 154 R HN 0.599 nan 8.270 nan 0.000 0.430 155 L N 0.342 121.526 121.223 -0.064 0.000 1.997 155 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 155 L C 2.857 179.817 176.870 0.150 0.000 1.074 155 L CA 1.877 56.740 54.840 0.039 0.000 0.763 155 L CB -0.557 41.372 42.059 -0.216 0.000 0.890 155 L HN 0.342 nan 8.230 nan 0.000 0.434 156 L N -0.333 120.835 121.223 -0.092 0.000 2.141 156 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 156 L C 3.035 179.861 176.870 -0.073 0.000 1.094 156 L CA 1.420 56.199 54.840 -0.102 0.000 0.763 156 L CB -1.004 40.885 42.059 -0.284 0.000 0.908 156 L HN 0.375 nan 8.230 nan 0.000 0.437 157 E N 0.902 121.056 120.200 -0.078 0.000 2.268 157 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 157 E C 2.132 178.709 176.600 -0.039 0.000 0.995 157 E CA 1.364 57.732 56.400 -0.052 0.000 0.836 157 E CB -0.677 nan 29.700 nan 0.000 0.763 157 E HN 0.583 nan 8.360 nan 0.000 0.491 158 K N -0.103 120.282 120.400 -0.025 0.000 2.437 158 K HA 0.511 4.831 4.320 -0.000 0.000 0.198 158 K C 1.339 177.832 176.600 -0.177 0.000 1.024 158 K CA 0.590 56.839 56.287 -0.063 0.000 1.148 158 K CB -0.984 31.512 32.500 -0.007 0.000 0.860 158 K HN 1.538 nan 8.250 nan 0.000 0.515 159 G N 2.040 110.759 108.800 -0.135 0.000 2.473 159 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.289 159 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.289 159 G C -0.583 174.158 174.900 -0.265 0.000 1.084 159 G CA -0.091 44.916 45.100 -0.156 0.000 1.215 159 G HN 0.654 nan 8.290 nan 0.000 0.527 160 H N 0.982 120.011 119.070 -0.069 0.000 2.495 160 H HA 0.440 4.997 4.556 0.001 0.000 0.348 160 H C -2.109 173.171 175.328 -0.080 0.000 1.113 160 H CA -1.560 54.446 56.048 -0.070 0.000 1.195 160 H CB 2.518 32.228 29.762 -0.088 0.000 1.521 160 H HN 0.299 nan 8.280 nan 0.000 0.509 161 P HA 0.156 nan 4.420 nan 0.000 0.276 161 P C 0.668 177.949 177.300 -0.032 0.000 1.264 161 P CA -0.289 62.823 63.100 0.021 0.000 0.769 161 P CB 1.202 32.926 31.700 0.039 0.000 0.840 162 R N 2.801 123.233 120.500 -0.114 0.000 2.103 162 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 162 R C 2.605 178.823 176.300 -0.137 0.000 1.142 162 R CA 2.470 58.436 56.100 -0.223 0.000 0.960 162 R CB -1.311 28.673 30.300 -0.526 0.000 0.858 162 R HN 0.578 nan 8.270 nan 0.000 0.439 163 Q N 0.572 120.338 119.800 -0.057 0.000 2.234 163 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 163 Q C 2.105 178.113 176.000 0.013 0.000 0.980 163 Q CA 2.269 58.079 55.803 0.011 0.000 0.869 163 Q CB -1.039 27.734 28.738 0.059 0.000 0.912 163 Q HN 0.742 nan 8.270 nan 0.000 0.436 164 Q N -0.803 119.004 119.800 0.011 0.000 2.259 164 Q HA 0.413 4.753 4.340 -0.000 0.000 0.201 164 Q C 2.175 178.191 176.000 0.028 0.000 0.938 164 Q CA 0.969 56.790 55.803 0.030 0.000 0.872 164 Q CB -0.191 nan 28.738 nan 0.000 0.971 164 Q HN 0.616 nan 8.270 nan 0.000 0.494 165 L N 0.307 121.517 121.223 -0.021 0.000 2.549 165 L HA 0.129 4.469 4.340 -0.000 0.000 0.230 165 L C 2.207 179.035 176.870 -0.069 0.000 1.162 165 L CA 1.550 56.343 54.840 -0.078 0.000 0.834 165 L CB -0.374 41.555 42.059 -0.217 0.000 0.947 165 L HN 0.503 nan 8.230 nan 0.000 0.452 166 A N -1.218 121.592 122.820 -0.017 0.000 1.938 166 A HA 0.123 4.443 4.320 -0.000 0.000 0.207 166 A C 2.074 179.707 177.584 0.081 0.000 1.292 166 A CA 0.527 52.575 52.037 0.017 0.000 0.700 166 A CB -0.368 18.628 19.000 -0.006 0.000 0.947 166 A HN 0.240 nan 8.150 nan 0.000 0.476 167 I N 0.582 121.189 120.570 0.061 0.000 2.074 167 I HA -0.378 3.792 4.170 -0.000 0.000 0.238 167 I C 2.355 178.516 176.117 0.073 0.000 1.037 167 I CA 2.024 63.359 61.300 0.058 0.000 1.301 167 I CB -0.696 37.331 38.000 0.045 0.000 1.016 167 I HN 0.320 nan 8.210 nan 0.000 0.400 168 I N -0.004 120.621 120.570 0.091 0.000 2.069 168 I HA -0.336 3.834 4.170 -0.000 0.000 0.237 168 I C 2.537 178.701 176.117 0.078 0.000 1.053 168 I CA 1.808 63.154 61.300 0.076 0.000 1.311 168 I CB -0.611 37.443 38.000 0.089 0.000 1.030 168 I HN 0.027 nan 8.210 nan 0.000 0.398 169 F N 0.541 120.465 119.950 -0.044 0.000 2.025 169 F HA -0.199 4.328 4.527 0.000 0.000 0.297 169 F C 2.163 177.944 175.800 -0.031 0.000 1.132 169 F CA 2.094 60.068 58.000 -0.044 0.000 1.191 169 F CB -0.880 38.088 39.000 -0.053 0.000 0.963 169 F HN 0.306 nan 8.300 nan 0.000 0.481 170 G N -1.084 107.826 108.800 0.183 0.000 2.738 170 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.195 170 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.195 170 G C 0.336 175.286 174.900 0.083 0.000 1.001 170 G CA -0.048 45.108 45.100 0.093 0.000 0.759 170 G HN 0.463 nan 8.290 nan 0.000 0.494 171 I N 0.731 121.360 120.570 0.098 0.000 2.886 171 I HA 0.765 4.935 4.170 -0.000 0.000 0.299 171 I C 0.846 176.991 176.117 0.047 0.000 1.044 171 I CA -0.341 60.994 61.300 0.058 0.000 1.310 171 I CB 1.086 39.103 38.000 0.029 0.000 1.441 171 I HN 0.133 nan 8.210 nan 0.000 0.578 172 G N 2.574 111.403 108.800 0.048 0.000 2.507 172 G HA2 0.373 4.333 3.960 -0.000 0.000 0.271 172 G HA3 0.373 4.333 3.960 -0.000 0.000 0.271 172 G C 0.750 175.685 174.900 0.058 0.000 1.189 172 G CA -0.642 44.490 45.100 0.054 0.000 0.859 172 G HN 0.649 nan 8.290 nan 0.000 0.542 173 V N 1.311 121.271 119.914 0.076 0.000 2.392 173 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 173 V C 3.054 179.267 176.094 0.198 0.000 1.059 173 V CA 2.539 64.903 62.300 0.107 0.000 1.051 173 V CB -0.675 31.253 31.823 0.174 0.000 0.658 173 V HN 0.812 nan 8.190 nan 0.000 0.455 174 S N -0.340 115.468 115.700 0.180 0.000 2.382 174 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 174 S C 1.942 176.642 174.600 0.167 0.000 1.027 174 S CA 1.768 60.081 58.200 0.188 0.000 0.991 174 S CB -0.785 62.480 63.200 0.108 0.000 0.823 174 S HN 0.623 nan 8.310 nan 0.000 0.469 175 T N 3.427 118.061 114.554 0.134 0.000 2.643 175 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 175 T C 1.783 176.604 174.700 0.203 0.000 1.045 175 T CA 1.416 63.618 62.100 0.170 0.000 1.155 175 T CB -0.681 68.274 68.868 0.146 0.000 0.863 175 T HN 0.241 nan 8.240 nan 0.000 0.420 176 L N -0.461 120.816 121.223 0.090 0.000 2.013 176 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 176 L C 2.503 179.421 176.870 0.080 0.000 1.073 176 L CA 1.707 56.574 54.840 0.044 0.000 0.753 176 L CB -0.662 41.347 42.059 -0.083 0.000 0.890 176 L HN 0.278 nan 8.230 nan 0.000 0.432 177 Y N -0.517 119.849 120.300 0.111 0.000 2.333 177 Y HA -0.248 4.303 4.550 0.001 0.000 0.290 177 Y C 2.755 178.683 175.900 0.047 0.000 1.144 177 Y CA 1.369 59.525 58.100 0.092 0.000 1.228 177 Y CB -0.383 38.112 38.460 0.059 0.000 0.985 177 Y HN 0.114 nan 8.280 nan 0.000 0.542 178 R N -1.061 119.538 120.500 0.166 0.000 2.073 178 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 178 R C 1.657 177.893 176.300 -0.106 0.000 1.120 178 R CA 1.598 57.711 56.100 0.020 0.000 0.967 178 R CB -0.506 29.781 30.300 -0.021 0.000 0.862 178 R HN 0.291 nan 8.270 nan 0.000 0.436 179 Y N -1.070 119.037 120.300 -0.323 0.000 2.337 179 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 179 Y C 0.246 175.609 175.900 -0.894 0.000 1.123 179 Y CA 0.881 58.561 58.100 -0.700 0.000 1.201 179 Y CB 0.379 38.186 38.460 -1.088 0.000 1.011 179 Y HN -0.056 nan 8.280 nan 0.000 0.545 180 F N 0.362 120.396 119.950 0.140 0.000 2.449 180 F HA 0.397 4.923 4.527 -0.002 0.000 0.344 180 F C -2.482 173.373 175.800 0.091 0.000 1.180 180 F CA -2.822 55.220 58.000 0.069 0.000 1.209 180 F CB 0.294 39.292 39.000 -0.004 0.000 1.440 180 F HN -0.244 nan 8.300 nan 0.000 0.526 181 P HA -0.099 nan 4.420 nan 0.000 0.267 181 P C 0.622 178.043 177.300 0.202 0.000 1.195 181 P CA 0.356 63.565 63.100 0.181 0.000 0.773 181 P CB 0.899 32.659 31.700 0.101 0.000 0.837 182 A N 1.565 124.505 122.820 0.199 0.000 2.239 182 A HA -0.038 4.282 4.320 -0.000 0.000 0.209 182 A C 1.362 179.008 177.584 0.104 0.000 1.171 182 A CA 1.041 53.178 52.037 0.168 0.000 0.768 182 A CB -0.814 18.277 19.000 0.151 0.000 0.790 182 A HN 0.449 nan 8.150 nan 0.000 0.478 183 S N 0.557 116.311 115.700 0.091 0.000 2.602 183 S HA 0.312 4.782 4.470 -0.000 0.000 0.246 183 S C 0.210 174.853 174.600 0.070 0.000 1.009 183 S CA -0.186 58.052 58.200 0.064 0.000 1.052 183 S CB -0.121 63.108 63.200 0.047 0.000 0.778 183 S HN 0.462 nan 8.310 nan 0.000 0.455 184 S N 0.000 115.753 115.700 0.088 0.000 2.498 184 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 184 S CA 0.000 58.256 58.200 0.093 0.000 1.107 184 S CB 0.000 63.292 63.200 0.153 0.000 0.593 184 S HN 0.000 nan 8.310 nan 0.000 0.517