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 2jx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPEELVHAGW EKCWSRRENR PYYFNRFTNQ SLWEMPVLGQ HDVISDP 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 L HA 0.000 4.368 4.340 0.047 0.000 0.249 1 L C 0.000 176.883 176.870 0.021 0.000 1.165 1 L CA 0.000 54.880 54.840 0.066 0.000 0.813 1 L CB 0.000 42.133 42.059 0.123 0.000 0.961 2 P HA 0.164 4.563 4.420 -0.035 0.000 0.274 2 P C 0.109 177.361 177.300 -0.080 0.000 1.256 2 P CA -1.102 61.971 63.100 -0.044 0.000 0.795 2 P CB 1.371 33.038 31.700 -0.055 0.000 1.038 3 E N -0.216 119.901 120.200 -0.139 0.000 2.273 3 E HA -0.480 3.742 4.350 -0.214 0.000 0.198 3 E C 1.836 178.185 176.600 -0.419 0.000 1.002 3 E CA 3.235 59.460 56.400 -0.292 0.000 0.828 3 E CB -0.091 29.399 29.700 -0.351 0.000 0.747 3 E HN 0.491 8.782 8.360 -0.116 0.000 0.491 4 E N -2.311 117.745 120.200 -0.240 0.000 2.038 4 E HA -0.282 3.984 4.350 -0.140 0.000 0.195 4 E C 2.465 179.061 176.600 -0.007 0.000 1.000 4 E CA 3.265 59.588 56.400 -0.127 0.000 0.803 4 E CB -0.514 29.143 29.700 -0.072 0.000 0.750 4 E HN 0.249 8.461 8.360 -0.175 0.043 0.448 5 L N -1.511 119.715 121.223 0.005 0.000 2.044 5 L HA -0.273 4.163 4.340 0.160 0.000 0.205 5 L C 2.189 179.200 176.870 0.235 0.000 1.075 5 L CA 2.649 57.561 54.840 0.120 0.000 0.747 5 L CB -0.028 42.043 42.059 0.021 0.000 0.903 5 L HN -0.509 7.699 8.230 -0.036 0.000 0.435 6 V N -0.887 119.104 119.914 0.129 0.000 2.568 6 V HA -0.511 3.886 4.120 0.167 -0.176 0.253 6 V C 2.369 178.561 176.094 0.162 0.000 1.072 6 V CA 4.154 66.533 62.300 0.132 0.000 1.084 6 V CB -0.723 31.137 31.823 0.062 0.000 0.676 6 V HN -0.508 7.714 8.190 0.054 0.000 0.469 7 H N -0.704 118.378 119.070 0.020 0.000 2.326 7 H HA -0.272 4.249 4.556 -0.060 0.000 0.301 7 H C 0.907 176.149 175.328 -0.143 0.000 1.081 7 H CA 2.094 58.112 56.048 -0.050 0.000 1.334 7 H CB 0.090 29.833 29.762 -0.033 0.000 1.385 7 H HN -0.268 7.954 8.280 0.134 0.138 0.504 8 A N -3.518 119.341 122.820 0.064 0.000 2.019 8 A HA -0.111 4.008 4.320 -0.335 0.000 0.219 8 A C 0.571 177.936 177.584 -0.366 0.000 1.164 8 A CA 1.411 53.353 52.037 -0.158 0.000 0.644 8 A CB 0.644 19.739 19.000 0.159 0.000 0.805 8 A HN -0.522 7.749 8.150 0.202 0.000 0.449 9 G N -4.860 103.849 108.800 -0.153 0.000 2.273 9 G HA2 -0.169 3.766 3.960 -0.042 0.000 0.162 9 G HA3 -0.169 3.684 3.960 -0.179 0.000 0.162 9 G C -0.676 174.157 174.900 -0.111 0.000 1.006 9 G CA -0.667 44.349 45.100 -0.139 0.000 0.704 9 G HN -0.557 7.636 8.290 0.034 0.117 0.487 10 W N 1.091 122.399 121.300 0.014 0.000 2.193 10 W HA -0.254 4.532 4.660 0.025 -0.111 0.338 10 W C -1.464 175.100 176.519 0.075 0.000 1.310 10 W CA 1.212 58.582 57.345 0.042 0.000 1.243 10 W CB 0.562 30.046 29.460 0.041 0.000 1.165 10 W HN -0.691 7.591 8.180 0.169 0.000 0.566 11 E N -0.946 119.460 120.200 0.342 0.000 2.311 11 E HA 0.222 4.670 4.350 0.163 0.000 0.281 11 E C -1.702 174.924 176.600 0.042 0.000 0.905 11 E CA -1.764 54.746 56.400 0.183 0.000 0.778 11 E CB 2.813 32.612 29.700 0.164 0.000 1.240 11 E HN -0.220 8.384 8.360 0.406 0.000 0.410 12 K N 4.474 124.831 120.400 -0.071 0.000 2.350 12 K HA 0.128 4.314 4.320 -0.608 -0.230 0.279 12 K C -0.649 175.772 176.600 -0.299 0.000 1.027 12 K CA 0.503 56.583 56.287 -0.344 0.000 0.969 12 K CB 0.688 33.013 32.500 -0.292 0.000 0.954 12 K HN 0.289 8.539 8.250 -0.001 0.000 0.474 13 C N 3.534 122.536 119.300 -0.497 0.000 3.336 13 C HA 0.190 4.623 4.460 -0.045 0.000 0.339 13 C C -2.511 172.550 174.990 0.119 0.000 1.468 13 C CA -1.393 57.502 59.018 -0.204 0.000 1.287 13 C CB 4.040 31.622 27.740 -0.263 0.000 1.682 13 C HN 0.285 8.011 8.230 -0.841 0.000 0.451 14 W N 2.148 123.557 121.300 0.182 0.000 2.299 14 W HA 0.172 5.167 4.660 0.344 -0.128 0.319 14 W C -1.518 175.212 176.519 0.351 0.000 1.008 14 W CA -1.025 56.495 57.345 0.290 0.000 1.384 14 W CB 1.034 30.571 29.460 0.127 0.000 1.220 14 W HN 0.130 8.552 8.180 0.402 0.000 0.402 15 S N 6.861 122.552 115.700 -0.014 0.000 2.488 15 S HA -0.020 4.423 4.470 -0.044 0.000 0.278 15 S C 0.709 175.118 174.600 -0.318 0.000 1.259 15 S CA 0.191 58.247 58.200 -0.239 0.000 1.061 15 S CB 1.086 63.937 63.200 -0.581 0.000 0.910 15 S HN 0.181 8.540 8.310 0.081 0.000 0.491 16 R N 6.854 127.330 120.500 -0.041 0.000 2.066 16 R HA -0.245 4.211 4.340 0.192 0.000 0.232 16 R C 2.433 178.717 176.300 -0.027 0.000 1.131 16 R CA 3.298 59.436 56.100 0.063 0.000 0.955 16 R CB -0.266 30.115 30.300 0.135 0.000 0.851 16 R HN 0.685 8.977 8.270 0.037 0.000 0.432 17 R N -0.399 120.077 120.500 -0.041 0.000 2.096 17 R HA -0.256 4.069 4.340 -0.026 0.000 0.240 17 R C 1.420 177.652 176.300 -0.114 0.000 1.139 17 R CA 2.772 58.842 56.100 -0.050 0.000 0.952 17 R CB -0.771 29.512 30.300 -0.028 0.000 0.854 17 R HN 0.113 8.366 8.270 -0.028 0.000 0.436 18 E N -4.394 115.695 120.200 -0.186 0.000 2.435 18 E HA -0.104 4.066 4.350 -0.301 0.000 0.195 18 E C -0.843 175.560 176.600 -0.328 0.000 1.029 18 E CA -0.327 55.887 56.400 -0.311 0.000 0.865 18 E CB -0.297 29.133 29.700 -0.450 0.000 0.833 18 E HN 0.035 8.295 8.360 -0.165 0.000 0.510 19 N N -2.116 116.384 118.700 -0.333 0.000 2.727 19 N HA -0.360 4.301 4.740 -0.132 0.000 0.251 19 N C -1.712 173.339 175.510 -0.765 0.000 1.040 19 N CA 1.110 53.975 53.050 -0.309 0.000 0.712 19 N CB -0.943 37.503 38.487 -0.068 0.000 0.912 19 N HN -0.564 7.454 8.380 -0.284 0.192 0.545 20 R N -5.447 114.157 120.500 -1.494 0.000 2.829 20 R HA 0.461 3.607 4.340 -1.991 0.000 0.284 20 R C -3.310 172.460 176.300 -0.882 0.000 1.006 20 R CA -1.534 53.725 56.100 -1.402 0.000 0.844 20 R CB 0.113 30.135 30.300 -0.464 0.000 1.309 20 R HN -0.160 7.248 8.270 -1.436 0.000 0.494 21 P HA 0.865 5.723 4.420 0.355 -0.226 0.280 21 P C -1.355 176.189 177.300 0.407 0.000 1.272 21 P CA -1.031 62.213 63.100 0.240 0.000 0.819 21 P CB 1.847 33.694 31.700 0.245 0.000 1.122 22 Y N -7.143 113.109 120.300 -0.080 0.000 2.660 22 Y HA 0.189 4.784 4.550 0.075 0.000 0.289 22 Y C -3.099 172.504 175.900 -0.495 0.000 1.673 22 Y CA -1.198 56.857 58.100 -0.075 0.000 1.075 22 Y CB 0.274 38.795 38.460 0.102 0.000 3.452 22 Y HN 0.173 8.357 8.280 -0.161 0.000 0.305 23 Y N -3.434 116.756 120.300 -0.183 0.000 2.477 23 Y HA 0.280 4.848 4.550 -0.180 -0.125 0.347 23 Y C -1.887 174.048 175.900 0.059 0.000 0.981 23 Y CA -1.274 56.767 58.100 -0.099 0.000 1.033 23 Y CB 3.890 42.404 38.460 0.089 0.000 1.245 23 Y HN -0.480 8.032 8.280 0.387 0.000 0.455 24 F N 2.764 122.739 119.950 0.041 0.000 2.539 24 F HA 0.499 5.247 4.527 0.088 -0.168 0.328 24 F C -2.136 173.612 175.800 -0.086 0.000 1.148 24 F CA -1.742 56.271 58.000 0.022 0.000 0.940 24 F CB 3.474 42.448 39.000 -0.044 0.000 1.194 24 F HN 0.318 8.776 8.300 0.263 0.000 0.438 25 N N 9.061 127.164 118.700 -0.995 0.000 2.402 25 N HA 0.000 4.267 4.740 -1.006 -0.131 0.259 25 N C 0.682 175.626 175.510 -0.943 0.000 1.167 25 N CA 0.029 52.385 53.050 -1.156 0.000 0.949 25 N CB 0.790 38.349 38.487 -1.546 0.000 1.212 25 N HN 0.135 7.842 8.380 -0.934 0.112 0.493 26 R N 5.084 125.349 120.500 -0.392 0.000 2.293 26 R HA -0.188 4.254 4.340 0.169 0.000 0.219 26 R C 0.273 176.552 176.300 -0.034 0.000 1.091 26 R CA 2.319 58.413 56.100 -0.010 0.000 1.004 26 R CB -0.247 30.183 30.300 0.217 0.000 0.865 26 R HN 0.224 8.376 8.270 -0.197 0.000 0.469 27 F N 1.248 120.999 119.950 -0.332 0.000 2.188 27 F HA -0.042 4.390 4.527 -0.158 0.000 0.289 27 F C 0.397 176.040 175.800 -0.262 0.000 1.082 27 F CA 2.054 59.905 58.000 -0.248 0.000 1.282 27 F CB 0.792 39.633 39.000 -0.265 0.000 1.060 27 F HN -0.190 7.938 8.300 -0.164 0.074 0.493 28 T N -5.536 108.876 114.554 -0.237 0.000 3.186 28 T HA -0.017 4.188 4.350 -0.242 0.000 0.257 28 T C 0.112 174.620 174.700 -0.321 0.000 1.029 28 T CA -0.771 61.171 62.100 -0.262 0.000 0.916 28 T CB 1.391 70.134 68.868 -0.207 0.000 1.041 28 T HN -0.540 7.760 8.240 -0.294 -0.236 0.562 29 N N -0.489 117.948 118.700 -0.439 0.000 2.713 29 N HA -0.451 3.881 4.740 -0.711 -0.019 0.251 29 N C -0.799 174.379 175.510 -0.553 0.000 1.117 29 N CA 1.524 54.278 53.050 -0.495 0.000 0.770 29 N CB -1.280 37.112 38.487 -0.158 0.000 1.137 29 N HN 0.079 8.115 8.380 -0.443 0.079 0.566 30 Q N -2.286 117.158 119.800 -0.593 0.000 2.524 30 Q HA -0.199 4.016 4.340 -0.209 0.000 0.246 30 Q C -1.254 174.544 176.000 -0.337 0.000 1.063 30 Q CA 1.543 57.119 55.803 -0.378 0.000 0.945 30 Q CB 0.924 29.426 28.738 -0.393 0.000 1.292 30 Q HN -0.538 7.279 8.270 -0.646 0.066 0.518 31 S N 0.136 115.780 115.700 -0.092 0.000 2.620 31 S HA 0.498 5.215 4.470 0.144 -0.160 0.244 31 S C -1.292 173.172 174.600 -0.226 0.000 1.192 31 S CA -0.848 57.339 58.200 -0.022 0.000 1.148 31 S CB 1.151 64.348 63.200 -0.004 0.000 1.106 31 S HN 0.223 8.498 8.310 -0.058 0.000 0.474 32 L N 0.788 121.971 121.223 -0.067 0.000 2.751 32 L HA 0.309 4.486 4.340 -0.271 0.000 0.241 32 L C 0.410 176.967 176.870 -0.520 0.000 1.146 32 L CA -1.023 53.685 54.840 -0.220 0.000 0.879 32 L CB 1.428 43.528 42.059 0.069 0.000 1.687 32 L HN 0.057 8.428 8.230 0.235 0.000 0.527 33 W N -4.265 117.241 121.300 0.343 0.000 2.079 33 W HA 0.184 5.129 4.660 0.475 0.000 0.285 33 W C -0.590 176.160 176.519 0.384 0.000 0.891 33 W CA -0.332 57.232 57.345 0.365 0.000 1.308 33 W CB 1.906 31.470 29.460 0.174 0.000 1.047 33 W HN 0.154 8.452 8.180 0.197 0.000 0.522 34 E N -1.551 118.845 120.200 0.327 0.000 2.352 34 E HA 0.201 4.771 4.350 0.366 0.000 0.280 34 E C -1.672 174.305 176.600 -1.037 0.000 0.930 34 E CA -1.322 55.058 56.400 -0.033 0.000 0.765 34 E CB 3.561 33.272 29.700 0.019 0.000 1.219 34 E HN -0.477 7.975 8.360 0.155 0.000 0.434 35 M N 2.954 121.745 119.600 -1.348 0.000 2.256 35 M HA -0.150 3.086 4.480 -2.074 0.000 0.392 35 M C -1.320 174.455 176.300 -0.874 0.000 1.406 35 M CA 0.078 54.588 55.300 -1.318 0.000 0.861 35 M CB -0.468 31.840 32.600 -0.486 0.000 1.977 35 M HN -0.059 7.861 8.290 -0.616 0.000 0.492 36 P HA 0.136 4.152 4.420 -0.672 0.000 0.307 36 P C -1.593 175.363 177.300 -0.572 0.000 1.306 36 P CA -0.570 61.992 63.100 -0.898 0.000 0.742 36 P CB 0.692 31.353 31.700 -1.733 0.000 1.349 37 V N -2.845 116.820 119.914 -0.414 0.000 3.182 37 V HA 0.281 4.279 4.120 -0.203 0.000 0.311 37 V C -1.252 174.761 176.094 -0.135 0.000 1.221 37 V CA -1.318 60.855 62.300 -0.212 0.000 1.060 37 V CB 2.126 33.883 31.823 -0.110 0.000 1.164 37 V HN -0.327 7.615 8.190 -0.414 0.000 0.466 38 L N -1.312 119.884 121.223 -0.044 0.000 2.441 38 L HA 0.298 4.660 4.340 0.036 0.000 0.240 38 L C 0.869 177.764 176.870 0.042 0.000 1.145 38 L CA -0.380 54.467 54.840 0.012 0.000 1.025 38 L CB 3.009 45.072 42.059 0.006 0.000 1.585 38 L HN 0.210 8.426 8.230 -0.024 0.000 0.410 39 G N -1.188 107.641 108.800 0.049 0.000 2.848 39 G HA2 -0.091 3.908 3.960 0.066 0.000 0.208 39 G HA3 -0.091 3.898 3.960 0.049 0.000 0.208 39 G C 0.524 175.462 174.900 0.063 0.000 1.152 39 G CA 0.668 45.803 45.100 0.058 0.000 0.789 39 G HN 0.306 8.625 8.290 0.048 0.000 0.531 40 Q N -0.885 118.940 119.800 0.041 0.000 2.290 40 Q HA -0.382 3.957 4.340 -0.002 0.000 0.211 40 Q C 0.793 176.793 176.000 0.001 0.000 0.991 40 Q CA 1.895 57.701 55.803 0.006 0.000 0.893 40 Q CB -0.302 28.422 28.738 -0.024 0.000 0.913 40 Q HN 0.058 8.255 8.270 0.032 0.092 0.428 41 H N -0.347 118.712 119.070 -0.018 0.000 1.799 41 H HA -0.110 4.436 4.556 -0.018 0.000 0.301 41 H C -0.240 175.082 175.328 -0.010 0.000 1.899 41 H CA 0.990 57.029 56.048 -0.016 0.000 1.365 41 H CB 0.846 30.598 29.762 -0.017 0.000 1.714 41 H HN -0.604 7.739 8.280 0.183 0.047 0.530 42 D N -2.132 118.403 120.400 0.225 0.000 2.398 42 D HA 0.013 4.690 4.640 0.061 0.000 0.247 42 D C -0.478 175.868 176.300 0.077 0.000 1.227 42 D CA 0.717 54.781 54.000 0.106 0.000 0.980 42 D CB 0.800 41.667 40.800 0.112 0.000 1.106 42 D HN -0.049 8.574 8.370 0.422 0.000 0.493 43 V N -2.972 116.970 119.914 0.046 0.000 2.257 43 V HA 0.325 4.467 4.120 0.036 0.000 0.269 43 V C -0.569 175.539 176.094 0.024 0.000 1.040 43 V CA -0.392 61.928 62.300 0.033 0.000 0.813 43 V CB 0.180 32.017 31.823 0.025 0.000 1.065 43 V HN 0.069 8.282 8.190 0.039 0.000 0.457 44 I N 5.121 125.703 120.570 0.021 0.000 2.280 44 I HA 0.232 4.410 4.170 0.013 0.000 0.287 44 I C -0.744 175.379 176.117 0.010 0.000 1.121 44 I CA -0.180 61.128 61.300 0.012 0.000 1.798 44 I CB -1.773 36.231 38.000 0.006 0.000 1.489 44 I HN 0.120 8.344 8.210 0.022 0.000 0.805 45 S N 5.717 121.423 115.700 0.011 0.000 2.536 45 S HA 0.157 4.632 4.470 0.008 0.000 0.287 45 S C -0.836 173.769 174.600 0.008 0.000 1.101 45 S CA -0.082 58.123 58.200 0.009 0.000 0.950 45 S CB 2.249 65.455 63.200 0.010 0.000 1.056 45 S HN -0.341 7.925 8.310 0.012 0.052 0.481 46 D N 3.183 123.587 120.400 0.006 0.000 2.879 46 D HA 0.384 5.028 4.640 0.006 0.000 0.351 46 D C -1.897 174.405 176.300 0.005 0.000 1.239 46 D CA -1.487 52.516 54.000 0.005 0.000 0.771 46 D CB 0.111 40.914 40.800 0.005 0.000 1.176 46 D HN 0.184 8.557 8.370 0.006 0.000 0.496 47 P HA 0.000 4.423 4.420 0.004 0.000 0.000 47 P CA 0.000 63.103 63.100 0.004 0.000 0.000 47 P CB 0.000 31.703 31.700 0.005 0.000 0.000