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 1ntk_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT AQLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 1.292 122.538 121.223 0.037 0.000 3.163 2 L HA 0.042 4.382 4.340 0.000 0.000 0.261 2 L C 1.630 178.538 176.870 0.063 0.000 1.313 2 L CA 0.617 55.509 54.840 0.087 0.000 1.111 2 L CB -0.686 41.417 42.059 0.074 0.000 1.511 2 L HN 0.500 nan 8.230 nan 0.000 0.419 3 T N -4.506 110.051 114.554 0.004 0.000 3.067 3 T HA -0.089 4.261 4.350 0.000 0.000 0.257 3 T C 1.932 176.577 174.700 -0.091 0.000 1.105 3 T CA -0.036 62.049 62.100 -0.024 0.000 1.104 3 T CB -0.062 68.794 68.868 -0.019 0.000 0.925 3 T HN 0.414 nan 8.240 nan 0.000 0.498 4 R N 0.704 121.092 120.500 -0.187 0.000 2.127 4 R HA -0.018 4.322 4.340 0.000 0.000 0.238 4 R C 0.679 176.586 176.300 -0.655 0.000 1.134 4 R CA 1.189 57.049 56.100 -0.401 0.000 0.975 4 R CB -0.466 29.486 30.300 -0.580 0.000 0.865 4 R HN 0.478 nan 8.270 nan 0.000 0.447 5 F N 1.139 120.821 119.950 -0.448 0.000 2.660 5 F HA 0.265 4.792 4.527 0.000 0.000 0.297 5 F C -0.178 175.273 175.800 -0.582 0.000 1.132 5 F CA -0.266 57.145 58.000 -0.982 0.000 1.372 5 F CB 0.477 39.050 39.000 -0.711 0.000 1.003 5 F HN -0.124 nan 8.300 nan 0.000 0.524 6 L N 1.072 122.240 121.223 -0.092 0.000 2.297 6 L HA 0.754 5.094 4.340 0.000 0.000 0.277 6 L C 0.406 177.391 176.870 0.191 0.000 1.040 6 L CA -0.401 54.484 54.840 0.076 0.000 0.867 6 L CB 0.447 42.532 42.059 0.043 0.000 1.244 6 L HN 0.201 nan 8.230 nan 0.000 0.433 7 G N 2.361 111.357 108.800 0.327 0.000 2.495 7 G HA2 0.383 4.343 3.960 0.000 0.000 0.294 7 G HA3 0.383 4.343 3.960 0.000 0.000 0.294 7 G C -2.773 172.235 174.900 0.179 0.000 1.397 7 G CA -0.538 44.710 45.100 0.246 0.000 0.790 7 G HN 0.150 nan 8.290 nan 0.000 0.486 8 P HA -0.137 nan 4.420 nan 0.000 0.214 8 P C 1.849 179.148 177.300 -0.002 0.000 1.163 8 P CA 1.299 64.419 63.100 0.035 0.000 0.889 8 P CB 0.138 31.842 31.700 0.007 0.000 0.790 9 R N -1.053 119.387 120.500 -0.100 0.000 2.083 9 R HA -0.189 4.151 4.340 0.000 0.000 0.237 9 R C 2.354 178.555 176.300 -0.165 0.000 1.137 9 R CA 1.639 57.618 56.100 -0.202 0.000 0.951 9 R CB -0.999 29.078 30.300 -0.371 0.000 0.851 9 R HN 0.183 nan 8.270 nan 0.000 0.434 10 Y N -0.040 120.310 120.300 0.083 0.000 2.207 10 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 10 Y C 2.690 178.642 175.900 0.087 0.000 1.156 10 Y CA 1.542 59.707 58.100 0.107 0.000 1.182 10 Y CB -0.237 38.308 38.460 0.141 0.000 0.979 10 Y HN 0.089 nan 8.280 nan 0.000 0.521 11 R N 0.546 121.166 120.500 0.200 0.000 2.096 11 R HA -0.210 4.130 4.340 0.000 0.000 0.235 11 R C 1.896 178.253 176.300 0.096 0.000 1.127 11 R CA 1.806 57.984 56.100 0.131 0.000 0.968 11 R CB -0.089 30.270 30.300 0.097 0.000 0.861 11 R HN 0.466 nan 8.270 nan 0.000 0.440 12 Q N -0.091 119.750 119.800 0.069 0.000 2.137 12 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 12 Q C 2.185 178.232 176.000 0.078 0.000 0.960 12 Q CA 0.863 56.694 55.803 0.048 0.000 0.847 12 Q CB 0.049 28.795 28.738 0.013 0.000 0.915 12 Q HN 0.298 nan 8.270 nan 0.000 0.448 13 L N 0.339 121.631 121.223 0.115 0.000 2.017 13 L HA -0.213 4.127 4.340 0.000 0.000 0.208 13 L C 2.398 179.434 176.870 0.277 0.000 1.073 13 L CA 1.411 56.375 54.840 0.207 0.000 0.745 13 L CB -0.774 41.417 42.059 0.219 0.000 0.894 13 L HN 0.298 nan 8.230 nan 0.000 0.432 14 A N 0.093 123.038 122.820 0.208 0.000 1.892 14 A HA -0.257 4.063 4.320 0.000 0.000 0.218 14 A C 2.288 179.970 177.584 0.163 0.000 1.188 14 A CA 1.793 53.935 52.037 0.176 0.000 0.631 14 A CB -0.552 18.524 19.000 0.128 0.000 0.822 14 A HN 0.387 nan 8.150 nan 0.000 0.447 15 R N -0.466 120.103 120.500 0.115 0.000 2.115 15 R HA -0.092 4.248 4.340 0.000 0.000 0.230 15 R C 1.979 178.306 176.300 0.045 0.000 1.111 15 R CA 1.451 57.595 56.100 0.072 0.000 0.976 15 R CB -0.501 29.826 30.300 0.045 0.000 0.870 15 R HN 0.705 nan 8.270 nan 0.000 0.445 16 N N -0.293 118.423 118.700 0.025 0.000 2.166 16 N HA -0.174 4.566 4.740 0.000 0.000 0.186 16 N C 0.586 175.962 175.510 -0.222 0.000 1.019 16 N CA 0.982 53.955 53.050 -0.128 0.000 0.856 16 N CB -0.049 38.315 38.487 -0.205 0.000 0.993 16 N HN 0.277 nan 8.380 nan 0.000 0.426 17 W N 0.391 121.694 121.300 0.004 0.000 3.400 17 W HA 0.253 4.913 4.660 0.000 0.000 0.347 17 W C 1.316 177.841 176.519 0.010 0.000 1.218 17 W CA -0.493 56.850 57.345 -0.003 0.000 1.837 17 W CB -0.084 29.363 29.460 -0.022 0.000 1.067 17 W HN -0.156 nan 8.180 nan 0.000 0.701 18 V N 1.843 121.849 119.914 0.153 0.000 2.283 18 V HA -0.181 3.939 4.120 0.000 0.000 0.243 18 V C -0.201 175.956 176.094 0.105 0.000 1.039 18 V CA 1.838 64.207 62.300 0.116 0.000 1.016 18 V CB -1.365 30.503 31.823 0.075 0.000 0.650 18 V HN -0.051 nan 8.190 nan 0.000 0.449 19 P HA -0.149 nan 4.420 nan 0.000 0.215 19 P C 1.870 179.250 177.300 0.134 0.000 1.157 19 P CA 1.837 64.980 63.100 0.072 0.000 0.874 19 P CB -0.171 31.544 31.700 0.025 0.000 0.790 20 T N -0.668 113.984 114.554 0.164 0.000 2.622 20 T HA -0.177 4.173 4.350 0.000 0.000 0.266 20 T C 1.838 176.729 174.700 0.318 0.000 1.047 20 T CA 1.884 64.152 62.100 0.279 0.000 1.159 20 T CB -0.997 68.076 68.868 0.341 0.000 0.863 20 T HN 0.024 nan 8.240 nan 0.000 0.422 21 A N 0.987 123.956 122.820 0.249 0.000 1.978 21 A HA -0.190 4.130 4.320 0.000 0.000 0.220 21 A C 2.207 179.916 177.584 0.208 0.000 1.170 21 A CA 2.141 54.302 52.037 0.207 0.000 0.636 21 A CB -0.698 18.386 19.000 0.139 0.000 0.810 21 A HN 0.684 nan 8.150 nan 0.000 0.448 22 Q N -0.826 119.077 119.800 0.172 0.000 1.965 22 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 22 Q C 1.746 177.830 176.000 0.139 0.000 0.981 22 Q CA 1.459 57.339 55.803 0.128 0.000 0.834 22 Q CB -0.298 28.494 28.738 0.092 0.000 0.900 22 Q HN 0.390 nan 8.270 nan 0.000 0.426 23 L N 0.181 121.496 121.223 0.154 0.000 2.263 23 L HA -0.173 4.167 4.340 0.000 0.000 0.216 23 L C 1.969 178.894 176.870 0.093 0.000 1.111 23 L CA 1.428 56.334 54.840 0.110 0.000 0.773 23 L CB -1.030 41.105 42.059 0.126 0.000 0.906 23 L HN 0.500 nan 8.230 nan 0.000 0.439 24 W N -0.697 120.631 121.300 0.046 0.000 2.770 24 W HA 0.042 4.702 4.660 0.000 0.000 0.256 24 W C 1.869 178.411 176.519 0.038 0.000 1.291 24 W CA 0.926 58.297 57.345 0.044 0.000 1.396 24 W CB 0.025 29.517 29.460 0.053 0.000 1.114 24 W HN 0.293 nan 8.180 nan 0.000 0.637 25 G N -0.474 108.422 108.800 0.160 0.000 2.595 25 G HA2 0.003 3.963 3.960 0.000 0.000 0.213 25 G HA3 0.003 3.963 3.960 0.000 0.000 0.213 25 G C 1.629 176.555 174.900 0.044 0.000 1.141 25 G CA 0.733 45.894 45.100 0.102 0.000 0.806 25 G HN 0.137 nan 8.290 nan 0.000 0.530 26 A N 0.596 123.427 122.820 0.018 0.000 1.877 26 A HA 0.061 4.381 4.320 0.000 0.000 0.216 26 A C 2.546 180.099 177.584 -0.052 0.000 1.186 26 A CA 1.723 53.753 52.037 -0.012 0.000 0.620 26 A CB -0.751 18.237 19.000 -0.020 0.000 0.822 26 A HN 0.207 nan 8.150 nan 0.000 0.443 27 V N -0.117 119.717 119.914 -0.133 0.000 2.332 27 V HA -0.224 3.896 4.120 0.000 0.000 0.248 27 V C 2.743 178.779 176.094 -0.097 0.000 1.055 27 V CA 2.156 64.335 62.300 -0.202 0.000 1.038 27 V CB -1.252 30.292 31.823 -0.465 0.000 0.651 27 V HN 0.640 nan 8.190 nan 0.000 0.450 28 G N -1.129 107.648 108.800 -0.039 0.000 2.403 28 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 28 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 28 G C 1.740 176.684 174.900 0.073 0.000 1.154 28 G CA 0.918 46.038 45.100 0.034 0.000 0.784 28 G HN 0.595 nan 8.290 nan 0.000 0.538 29 A N 0.543 123.406 122.820 0.072 0.000 1.835 29 A HA 0.034 4.354 4.320 0.000 0.000 0.215 29 A C 2.589 180.253 177.584 0.134 0.000 1.199 29 A CA 2.017 54.119 52.037 0.109 0.000 0.615 29 A CB -0.964 18.083 19.000 0.077 0.000 0.838 29 A HN 0.277 nan 8.150 nan 0.000 0.444 30 V N 0.291 120.259 119.914 0.089 0.000 2.324 30 V HA -0.264 3.856 4.120 0.000 0.000 0.250 30 V C 2.790 178.984 176.094 0.167 0.000 1.060 30 V CA 2.161 64.524 62.300 0.105 0.000 1.042 30 V CB -1.692 30.149 31.823 0.030 0.000 0.650 30 V HN 0.658 nan 8.190 nan 0.000 0.450 31 G N -0.372 108.505 108.800 0.128 0.000 2.418 31 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 31 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 31 G C 1.550 176.611 174.900 0.268 0.000 1.158 31 G CA 1.148 46.369 45.100 0.202 0.000 0.771 31 G HN 0.428 nan 8.290 nan 0.000 0.545 32 L N 0.726 122.060 121.223 0.185 0.000 2.027 32 L HA 0.021 4.362 4.340 0.000 0.000 0.206 32 L C 2.985 179.957 176.870 0.170 0.000 1.074 32 L CA 1.305 56.228 54.840 0.139 0.000 0.745 32 L CB -0.753 41.381 42.059 0.125 0.000 0.898 32 L HN 0.095 nan 8.230 nan 0.000 0.433 33 V N -0.788 119.296 119.914 0.284 0.000 2.220 33 V HA -0.368 3.752 4.120 0.000 0.000 0.250 33 V C 2.201 178.459 176.094 0.273 0.000 1.056 33 V CA 2.510 65.020 62.300 0.351 0.000 1.016 33 V CB -1.149 30.865 31.823 0.319 0.000 0.639 33 V HN 0.827 nan 8.190 nan 0.000 0.446 34 W N 0.912 122.269 121.300 0.094 0.000 2.325 34 W HA -0.260 4.400 4.660 0.000 0.000 0.299 34 W C 2.298 178.839 176.519 0.038 0.000 1.215 34 W CA 2.339 59.721 57.345 0.061 0.000 1.244 34 W CB -0.360 29.125 29.460 0.042 0.000 1.140 34 W HN 0.223 nan 8.180 nan 0.000 0.523 35 A N -0.513 122.231 122.820 -0.127 0.000 1.968 35 A HA -0.097 4.223 4.320 0.000 0.000 0.217 35 A C 1.878 179.275 177.584 -0.311 0.000 1.169 35 A CA 2.065 53.845 52.037 -0.429 0.000 0.638 35 A CB -1.283 17.621 19.000 -0.161 0.000 0.812 35 A HN 0.395 nan 8.150 nan 0.000 0.446 36 T N -4.266 110.176 114.554 -0.187 0.000 3.105 36 T HA 0.199 4.549 4.350 0.000 0.000 0.253 36 T C -0.037 174.581 174.700 -0.137 0.000 1.047 36 T CA 0.362 62.339 62.100 -0.204 0.000 0.944 36 T CB -0.060 68.624 68.868 -0.306 0.000 1.016 36 T HN 0.314 nan 8.240 nan 0.000 0.544 37 D N 1.111 121.461 120.400 -0.083 0.000 2.803 37 D HA -0.134 4.506 4.640 0.000 0.000 0.233 37 D C -0.898 175.480 176.300 0.131 0.000 1.182 37 D CA 0.381 54.386 54.000 0.008 0.000 0.726 37 D CB -1.037 39.741 40.800 -0.036 0.000 0.987 37 D HN 0.523 nan 8.370 nan 0.000 0.412 38 W N 2.573 123.877 121.300 0.006 0.000 2.812 38 W HA 0.007 4.667 4.660 0.000 0.000 0.376 38 W C 1.588 178.127 176.519 0.033 0.000 1.309 38 W CA -0.413 56.944 57.345 0.019 0.000 1.479 38 W CB -0.390 29.086 29.460 0.027 0.000 1.595 38 W HN 0.329 nan 8.180 nan 0.000 0.508 39 R N 3.488 124.233 120.500 0.407 0.000 2.133 39 R HA -0.285 4.055 4.340 0.000 0.000 0.245 39 R C 2.153 178.544 176.300 0.152 0.000 1.137 39 R CA 1.756 57.995 56.100 0.231 0.000 0.947 39 R CB -0.988 29.435 30.300 0.204 0.000 0.865 39 R HN 0.509 nan 8.270 nan 0.000 0.437 40 L N 1.150 122.425 121.223 0.086 0.000 1.924 40 L HA -0.223 4.117 4.340 0.000 0.000 0.222 40 L C 2.577 179.369 176.870 -0.130 0.000 1.081 40 L CA 1.966 56.736 54.840 -0.117 0.000 0.780 40 L CB -0.363 41.459 42.059 -0.395 0.000 0.891 40 L HN 0.263 nan 8.230 nan 0.000 0.434 41 I N -0.389 119.991 120.570 -0.317 0.000 2.163 41 I HA -0.367 3.803 4.170 0.000 0.000 0.243 41 I C 2.664 178.810 176.117 0.049 0.000 1.085 41 I CA 1.446 62.641 61.300 -0.175 0.000 1.347 41 I CB -0.822 37.030 38.000 -0.247 0.000 1.044 41 I HN 0.399 nan 8.210 nan 0.000 0.408 42 L N 0.860 122.141 121.223 0.096 0.000 2.042 42 L HA -0.243 4.097 4.340 0.000 0.000 0.210 42 L C 2.319 179.269 176.870 0.134 0.000 1.076 42 L CA 1.378 56.297 54.840 0.131 0.000 0.749 42 L CB -0.797 41.345 42.059 0.138 0.000 0.893 42 L HN 0.247 nan 8.230 nan 0.000 0.432 43 D N -0.732 119.750 120.400 0.137 0.000 2.220 43 D HA -0.279 4.361 4.640 0.000 0.000 0.198 43 D C 1.856 178.209 176.300 0.088 0.000 1.001 43 D CA 1.169 55.233 54.000 0.107 0.000 0.875 43 D CB -0.189 40.694 40.800 0.138 0.000 0.921 43 D HN 0.462 nan 8.370 nan 0.000 0.454 44 W N 0.998 122.281 121.300 -0.028 0.000 2.436 44 W HA -0.048 4.612 4.660 0.000 0.000 0.284 44 W C 0.136 176.643 176.519 -0.020 0.000 1.225 44 W CA 0.390 57.717 57.345 -0.029 0.000 1.271 44 W CB 0.213 29.650 29.460 -0.039 0.000 1.114 44 W HN -0.280 nan 8.180 nan 0.000 0.559 45 V N 2.949 122.961 119.914 0.162 0.000 2.540 45 V HA -0.103 4.017 4.120 0.000 0.000 0.297 45 V C -0.935 175.174 176.094 0.026 0.000 1.024 45 V CA -0.550 61.809 62.300 0.098 0.000 1.105 45 V CB -0.025 31.863 31.823 0.108 0.000 0.938 45 V HN -0.124 nan 8.190 nan 0.000 0.482 46 P HA -0.197 nan 4.420 nan 0.000 0.216 46 P C 0.508 177.814 177.300 0.010 0.000 1.167 46 P CA 1.677 64.767 63.100 -0.017 0.000 0.933 46 P CB 0.028 31.736 31.700 0.013 0.000 0.793 47 Y N -1.633 118.624 120.300 -0.071 0.000 2.488 47 Y HA 0.318 4.868 4.550 0.000 0.000 0.385 47 Y C 1.716 177.594 175.900 -0.036 0.000 1.371 47 Y CA -0.452 57.608 58.100 -0.067 0.000 1.712 47 Y CB 0.018 38.458 38.460 -0.034 0.000 1.715 47 Y HN -0.160 nan 8.280 nan 0.000 0.607 48 I N -0.365 120.015 120.570 -0.316 0.000 5.548 48 I HA -0.376 3.794 4.170 0.000 0.000 0.177 48 I C -0.737 175.298 176.117 -0.136 0.000 1.814 48 I CA 0.441 61.653 61.300 -0.148 0.000 2.031 48 I CB -1.378 36.656 38.000 0.057 0.000 3.357 48 I HN 0.485 nan 8.210 nan 0.000 0.170 49 N N 2.327 120.901 118.700 -0.211 0.000 2.807 49 N HA 0.329 5.069 4.740 0.000 0.000 0.259 49 N C 1.041 176.537 175.510 -0.023 0.000 1.149 49 N CA 0.736 53.721 53.050 -0.108 0.000 1.042 49 N CB 0.927 39.304 38.487 -0.184 0.000 1.367 49 N HN 0.441 nan 8.380 nan 0.000 0.516 50 G N 0.291 109.085 108.800 -0.011 0.000 3.383 50 G HA2 -0.024 3.936 3.960 0.000 0.000 0.251 50 G HA3 -0.024 3.936 3.960 0.000 0.000 0.251 50 G C 0.695 175.626 174.900 0.052 0.000 1.203 50 G CA -0.153 44.958 45.100 0.019 0.000 0.852 50 G HN 0.311 nan 8.290 nan 0.000 0.531 51 K N -0.054 120.398 120.400 0.088 0.000 2.564 51 K HA 0.258 4.578 4.320 0.000 0.000 0.201 51 K C -0.209 176.466 176.600 0.125 0.000 1.086 51 K CA -0.706 55.627 56.287 0.077 0.000 1.062 51 K CB 0.655 33.192 32.500 0.061 0.000 0.849 51 K HN 0.280 nan 8.250 nan 0.000 0.529 52 F N 1.011 120.938 119.950 -0.039 0.000 2.403 52 F HA 0.548 5.075 4.527 0.000 0.000 0.326 52 F C 0.480 176.262 175.800 -0.031 0.000 1.099 52 F CA -1.399 56.579 58.000 -0.037 0.000 1.036 52 F CB 0.476 39.447 39.000 -0.048 0.000 1.336 52 F HN -0.322 nan 8.300 nan 0.000 0.497 53 K N 0.000 119.891 120.400 -0.848 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 55.865 56.287 -0.704 0.000 0.000 53 K CB 0.000 32.074 32.500 -0.709 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000