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 1ur6_1_B DATA FIRST_RESID 12 DATA SEQUENCE VECPLCMEPL EIDDINFFPC TCGYQICRFC WHRIRTDENG LCPACRKPYP DATA SEQUENCE ED 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 12 V HA 0.000 4.124 4.120 0.007 0.000 0.244 12 V C 0.000 176.108 176.094 0.023 0.000 1.182 12 V CA 0.000 62.308 62.300 0.014 0.000 1.235 12 V CB 0.000 31.831 31.823 0.014 0.000 1.184 13 E N 5.573 125.785 120.200 0.021 0.000 2.260 13 E HA 0.558 5.018 4.350 0.046 -0.082 0.266 13 E C -0.367 176.252 176.600 0.032 0.000 0.887 13 E CA -1.205 55.215 56.400 0.034 0.000 0.777 13 E CB 2.839 32.559 29.700 0.033 0.000 1.205 13 E HN 0.313 8.679 8.360 0.010 0.000 0.414 14 C N 5.057 124.390 119.300 0.055 0.000 2.633 14 C HA 0.204 4.676 4.460 0.020 0.000 0.415 14 C C -0.367 174.668 174.990 0.075 0.000 1.393 14 C CA -3.359 55.697 59.018 0.063 0.000 1.700 14 C CB -0.785 27.027 27.740 0.119 0.000 2.541 14 C HN 0.535 8.807 8.230 0.070 0.000 0.603 15 P HA -0.085 4.379 4.420 0.073 0.000 0.239 15 P C -0.538 176.853 177.300 0.153 0.000 1.184 15 P CA 1.719 64.875 63.100 0.093 0.000 0.760 15 P CB 0.014 31.765 31.700 0.084 0.000 0.884 16 L N -4.108 117.226 121.223 0.186 0.000 2.240 16 L HA -0.106 4.355 4.340 0.201 0.000 0.211 16 L C 0.998 177.953 176.870 0.142 0.000 1.106 16 L CA 2.096 57.055 54.840 0.197 0.000 0.793 16 L CB 0.461 42.669 42.059 0.247 0.000 0.927 16 L HN -0.185 8.051 8.230 0.178 0.100 0.446 17 C N -6.511 112.864 119.300 0.125 0.000 4.015 17 C HA 0.072 4.585 4.460 0.089 0.000 0.323 17 C C -0.249 174.789 174.990 0.080 0.000 1.724 17 C CA -0.998 58.079 59.018 0.099 0.000 1.828 17 C CB 2.578 30.383 27.740 0.108 0.000 3.083 17 C HN -0.261 8.024 8.230 0.127 0.021 0.640 18 M N -0.492 119.155 119.600 0.078 0.000 2.461 18 M HA -0.464 4.097 4.480 0.056 -0.047 0.203 18 M C -1.625 174.709 176.300 0.056 0.000 0.428 18 M CA 1.373 56.709 55.300 0.059 0.000 0.509 18 M CB -2.488 30.141 32.600 0.049 0.000 1.851 18 M HN 0.229 8.572 8.290 0.089 0.000 0.834 19 E N -2.395 117.847 120.200 0.070 0.000 2.277 19 E HA 0.571 4.954 4.350 0.055 0.000 0.266 19 E C -2.001 174.643 176.600 0.074 0.000 0.901 19 E CA -3.050 53.392 56.400 0.069 0.000 0.782 19 E CB 3.133 32.882 29.700 0.081 0.000 1.228 19 E HN -0.667 7.725 8.360 0.082 0.017 0.424 20 P HA 0.454 5.191 4.420 0.050 -0.287 0.271 20 P C -0.574 176.774 177.300 0.080 0.000 1.233 20 P CA 0.154 63.292 63.100 0.062 0.000 0.795 20 P CB 0.805 32.537 31.700 0.053 0.000 0.936 21 L N -2.302 118.959 121.223 0.064 0.000 2.211 21 L HA 0.310 4.698 4.340 0.080 0.000 0.259 21 L C -0.227 176.669 176.870 0.042 0.000 1.031 21 L CA -1.522 53.355 54.840 0.061 0.000 0.877 21 L CB 1.929 44.020 42.059 0.053 0.000 1.457 21 L HN -0.311 7.949 8.230 0.050 0.000 0.466 22 E N -0.056 120.153 120.200 0.016 0.000 2.222 22 E HA 0.212 4.569 4.350 0.012 0.000 0.267 22 E C 0.950 177.547 176.600 -0.005 0.000 0.963 22 E CA -1.537 54.860 56.400 -0.004 0.000 0.837 22 E CB 1.712 31.381 29.700 -0.052 0.000 1.183 22 E HN -0.014 8.351 8.360 0.009 0.000 0.403 23 I N 2.652 123.218 120.570 -0.007 0.000 2.163 23 I HA -0.310 3.864 4.170 0.005 0.000 0.243 23 I C 1.490 177.601 176.117 -0.009 0.000 1.085 23 I CA 2.798 64.096 61.300 -0.003 0.000 1.347 23 I CB -0.655 37.342 38.000 -0.005 0.000 1.044 23 I HN 0.554 8.759 8.210 -0.007 0.000 0.408 24 D N -3.555 116.827 120.400 -0.031 0.000 2.349 24 D HA -0.168 4.457 4.640 -0.025 0.000 0.224 24 D C 0.297 176.569 176.300 -0.047 0.000 1.029 24 D CA 1.442 55.416 54.000 -0.042 0.000 0.879 24 D CB -0.488 40.272 40.800 -0.067 0.000 0.906 24 D HN 0.255 8.602 8.370 -0.039 0.000 0.528 25 D N -0.936 119.442 120.400 -0.035 0.000 2.354 25 D HA 0.106 4.736 4.640 -0.016 0.000 0.209 25 D C 1.389 177.745 176.300 0.093 0.000 1.015 25 D CA 0.281 54.281 54.000 -0.000 0.000 0.867 25 D CB 1.125 41.896 40.800 -0.047 0.000 0.933 25 D HN -0.502 7.625 8.370 -0.030 0.225 0.520 26 I N -0.463 120.146 120.570 0.065 0.000 2.493 26 I HA -0.307 3.918 4.170 0.092 0.000 0.254 26 I C 0.278 176.483 176.117 0.147 0.000 1.160 26 I CA 2.931 64.284 61.300 0.088 0.000 1.445 26 I CB -0.002 38.032 38.000 0.056 0.000 1.086 26 I HN -0.805 7.378 8.210 0.034 0.048 0.433 27 N N -2.809 115.955 118.700 0.108 0.000 2.270 27 N HA -0.068 4.859 4.740 0.313 0.000 0.198 27 N C -0.943 174.448 175.510 -0.198 0.000 1.117 27 N CA -0.370 52.734 53.050 0.090 0.000 0.845 27 N CB -0.030 38.473 38.487 0.027 0.000 0.980 27 N HN -0.570 7.824 8.380 0.065 0.025 0.486 28 F N 3.644 123.456 119.950 -0.231 0.000 2.334 28 F HA 0.184 4.362 4.527 -0.581 0.000 0.365 28 F C -2.685 172.958 175.800 -0.262 0.000 1.124 28 F CA -1.157 56.617 58.000 -0.376 0.000 1.166 28 F CB 0.624 39.465 39.000 -0.266 0.000 1.355 28 F HN -0.578 7.598 8.300 0.153 0.216 0.532 29 F N 3.464 123.047 119.950 -0.611 0.000 2.539 29 F HA 0.503 4.694 4.527 -0.560 0.000 0.328 29 F C -1.938 173.416 175.800 -0.743 0.000 1.148 29 F CA -4.757 52.906 58.000 -0.562 0.000 0.940 29 F CB 1.607 40.459 39.000 -0.246 0.000 1.194 29 F HN -0.582 6.789 8.300 -1.548 0.000 0.438 30 P HA 0.006 4.080 4.420 -0.937 -0.217 0.242 30 P C -1.502 175.504 177.300 -0.490 0.000 1.197 30 P CA 0.205 62.727 63.100 -0.964 0.000 0.765 30 P CB 0.417 31.171 31.700 -1.577 0.000 0.936 31 C N -2.676 116.554 119.300 -0.117 0.000 2.880 31 C HA 0.095 4.625 4.460 0.117 0.000 0.320 31 C C -0.934 174.135 174.990 0.132 0.000 1.176 31 C CA -1.333 57.758 59.018 0.121 0.000 1.390 31 C CB 3.009 30.943 27.740 0.324 0.000 1.846 31 C HN -0.548 7.542 8.230 -0.057 0.107 0.478 32 T N 3.855 118.460 114.554 0.086 0.000 3.324 32 T HA 0.078 4.349 4.350 -0.133 0.000 0.250 32 T C 0.119 174.775 174.700 -0.074 0.000 1.059 32 T CA 1.056 63.143 62.100 -0.022 0.000 0.951 32 T CB -0.891 67.990 68.868 0.021 0.000 1.030 32 T HN 0.456 8.751 8.240 0.092 0.000 0.576 33 C N -0.802 118.489 119.300 -0.015 0.000 2.480 33 C HA 0.288 4.736 4.460 -0.020 0.000 0.317 33 C C 0.979 175.960 174.990 -0.016 0.000 1.300 33 C CA -1.692 57.327 59.018 0.003 0.000 1.706 33 C CB -0.268 27.506 27.740 0.056 0.000 1.840 33 C HN -0.439 7.707 8.230 0.042 0.109 0.596 34 G N 0.126 108.838 108.800 -0.147 0.000 2.212 34 G HA2 -0.345 3.534 3.960 -0.136 0.000 0.266 34 G HA3 -0.345 3.390 3.960 -0.376 0.000 0.266 34 G C -0.581 174.253 174.900 -0.111 0.000 0.978 34 G CA 0.249 45.228 45.100 -0.201 0.000 0.632 34 G HN 0.023 8.053 8.290 -0.240 0.116 0.537 35 Y N 2.909 123.156 120.300 -0.089 0.000 2.613 35 Y HA -0.131 4.420 4.550 0.001 0.000 0.354 35 Y C -1.865 174.051 175.900 0.027 0.000 1.063 35 Y CA -0.346 57.754 58.100 -0.000 0.000 1.384 35 Y CB -0.313 38.187 38.460 0.066 0.000 1.199 35 Y HN -0.550 7.719 8.280 0.141 0.096 0.517 36 Q N 6.065 125.853 119.800 -0.019 0.000 2.230 36 Q HA 0.198 4.647 4.340 0.182 0.000 0.253 36 Q C -1.582 174.461 176.000 0.072 0.000 0.919 36 Q CA -1.031 54.829 55.803 0.095 0.000 0.908 36 Q CB 2.617 31.427 28.738 0.120 0.000 1.245 36 Q HN -0.364 7.794 8.270 -0.186 0.000 0.437 37 I N -1.694 118.969 120.570 0.154 0.000 2.775 37 I HA 0.356 4.621 4.170 0.158 0.000 0.295 37 I C -1.625 174.673 176.117 0.302 0.000 1.287 37 I CA -1.780 59.650 61.300 0.217 0.000 1.029 37 I CB 3.241 41.431 38.000 0.317 0.000 1.282 37 I HN -0.372 7.911 8.210 0.122 0.000 0.426 38 C N 0.744 120.187 119.300 0.240 0.000 2.702 38 C HA -0.062 4.625 4.460 0.135 -0.146 0.411 38 C C 1.263 176.385 174.990 0.220 0.000 1.286 38 C CA -1.554 57.569 59.018 0.175 0.000 1.979 38 C CB 1.488 29.298 27.740 0.116 0.000 2.728 38 C HN 0.330 8.677 8.230 0.196 0.000 0.652 39 R N 1.932 122.385 120.500 -0.079 0.000 2.105 39 R HA -0.282 4.266 4.340 0.348 0.000 0.239 39 R C 1.463 177.828 176.300 0.109 0.000 1.135 39 R CA 3.675 59.726 56.100 -0.082 0.000 0.967 39 R CB 0.007 29.942 30.300 -0.609 0.000 0.861 39 R HN 0.219 8.799 8.270 -0.298 -0.489 0.442 40 F N -5.087 114.948 119.950 0.142 0.000 2.726 40 F HA 0.024 4.605 4.527 0.090 0.000 0.296 40 F C -0.340 175.553 175.800 0.155 0.000 1.250 40 F CA -0.209 57.858 58.000 0.111 0.000 1.434 40 F CB -1.783 37.250 39.000 0.054 0.000 1.043 40 F HN 0.144 8.248 8.300 -0.300 0.016 0.508 41 C N -1.402 118.120 119.300 0.369 0.000 3.623 41 C HA 0.067 4.685 4.460 0.263 0.000 0.534 41 C C 0.852 176.052 174.990 0.349 0.000 1.188 41 C CA 0.813 60.023 59.018 0.320 0.000 2.519 41 C CB 2.160 30.082 27.740 0.304 0.000 3.439 41 C HN 0.008 8.325 8.230 0.400 0.153 0.447 42 W N 2.451 123.905 121.300 0.257 0.000 2.363 42 W HA -0.422 4.381 4.660 0.238 0.000 0.296 42 W C 0.618 177.278 176.519 0.236 0.000 1.212 42 W CA 3.949 61.438 57.345 0.241 0.000 1.260 42 W CB -0.299 29.299 29.460 0.230 0.000 1.131 42 W HN -0.369 8.180 8.180 0.615 0.000 0.530 43 H N 0.207 119.162 119.070 -0.192 0.000 2.387 43 H HA -0.469 3.438 4.556 -1.081 0.000 0.299 43 H C 2.423 177.591 175.328 -0.267 0.000 1.090 43 H CA 4.912 60.670 56.048 -0.482 0.000 1.332 43 H CB 0.259 29.933 29.762 -0.146 0.000 1.386 43 H HN -0.652 7.872 8.280 0.406 0.000 0.516 44 R N -2.339 118.179 120.500 0.029 0.000 2.096 44 R HA -0.221 4.132 4.340 0.021 0.000 0.235 44 R C 2.811 179.082 176.300 -0.048 0.000 1.127 44 R CA 3.719 59.831 56.100 0.020 0.000 0.968 44 R CB -0.502 29.851 30.300 0.087 0.000 0.861 44 R HN 0.293 8.550 8.270 0.143 0.099 0.440 45 I N -2.922 117.623 120.570 -0.041 0.000 2.454 45 I HA -0.379 3.791 4.170 -0.001 0.000 0.254 45 I C 0.971 177.023 176.117 -0.109 0.000 1.156 45 I CA 3.008 64.294 61.300 -0.023 0.000 1.433 45 I CB -0.537 37.524 38.000 0.102 0.000 1.082 45 I HN -0.877 7.243 8.210 -0.002 0.089 0.432 46 R N -3.343 116.995 120.500 -0.269 0.000 2.356 46 R HA -0.058 4.172 4.340 -0.183 0.000 0.234 46 R C -0.218 175.922 176.300 -0.268 0.000 0.929 46 R CA 0.853 56.769 56.100 -0.307 0.000 1.084 46 R CB -0.426 29.544 30.300 -0.550 0.000 1.105 46 R HN -0.608 7.297 8.270 -0.380 0.137 0.515 47 T N -0.376 114.063 114.554 -0.192 0.000 3.087 47 T HA 0.076 4.338 4.350 -0.146 0.000 0.237 47 T C 0.694 175.351 174.700 -0.072 0.000 0.990 47 T CA 2.126 64.150 62.100 -0.128 0.000 1.160 47 T CB 0.835 69.655 68.868 -0.081 0.000 0.923 47 T HN -0.010 7.922 8.240 -0.161 0.212 0.442 48 D N -1.217 119.151 120.400 -0.053 0.000 2.423 48 D HA 0.049 4.669 4.640 -0.032 0.000 0.212 48 D C -0.030 176.249 176.300 -0.035 0.000 1.060 48 D CA 0.545 54.525 54.000 -0.034 0.000 0.872 48 D CB 1.065 41.855 40.800 -0.018 0.000 1.012 48 D HN -0.458 7.880 8.370 -0.054 0.000 0.503 49 E N 0.682 120.857 120.200 -0.042 0.000 2.267 49 E HA 0.076 4.405 4.350 -0.035 0.000 0.258 49 E C -0.318 176.253 176.600 -0.049 0.000 1.074 49 E CA -1.599 54.777 56.400 -0.041 0.000 0.915 49 E CB 1.897 31.576 29.700 -0.035 0.000 1.186 49 E HN -0.780 7.551 8.360 -0.049 0.000 0.439 50 N N -0.360 118.311 118.700 -0.048 0.000 2.449 50 N HA -0.098 4.618 4.740 -0.040 0.000 0.191 50 N C 0.418 175.903 175.510 -0.042 0.000 1.161 50 N CA 0.336 53.359 53.050 -0.045 0.000 0.863 50 N CB 0.056 38.516 38.487 -0.045 0.000 0.980 50 N HN 0.363 8.713 8.380 -0.050 0.000 0.458 51 G N -0.762 108.012 108.800 -0.043 0.000 2.326 51 G HA2 -0.406 3.589 3.960 0.058 0.000 0.286 51 G HA3 -0.406 3.654 3.960 0.046 -0.072 0.286 51 G C -2.217 172.614 174.900 -0.114 0.000 1.096 51 G CA 0.367 45.472 45.100 0.008 0.000 1.003 51 G HN -0.471 7.679 8.290 -0.050 0.109 0.503 52 L N -2.677 118.400 121.223 -0.244 0.000 2.332 52 L HA 0.590 4.810 4.340 -0.463 -0.158 0.269 52 L C -0.217 176.212 176.870 -0.736 0.000 1.016 52 L CA -1.849 52.733 54.840 -0.430 0.000 0.809 52 L CB 2.506 44.423 42.059 -0.236 0.000 1.280 52 L HN -0.608 7.528 8.230 -0.157 0.000 0.447 53 C N 2.172 121.004 119.300 -0.780 0.000 2.627 53 C HA 0.137 4.121 4.460 -0.794 0.000 0.404 53 C C -0.638 174.134 174.990 -0.362 0.000 1.340 53 C CA -2.788 55.851 59.018 -0.632 0.000 1.758 53 C CB 1.406 28.927 27.740 -0.365 0.000 2.501 53 C HN 0.420 8.185 8.230 -0.598 0.105 0.588 54 P HA -0.089 4.227 4.420 -0.173 0.000 0.236 54 P C -1.265 175.875 177.300 -0.266 0.000 1.172 54 P CA 1.283 64.219 63.100 -0.274 0.000 0.759 54 P CB -0.137 31.398 31.700 -0.274 0.000 0.843 55 A N -4.214 118.422 122.820 -0.306 0.000 2.569 55 A HA 0.133 4.386 4.320 -0.112 0.000 0.284 55 A C -0.557 176.956 177.584 -0.119 0.000 0.948 55 A CA 0.134 52.068 52.037 -0.172 0.000 1.007 55 A CB -0.252 18.667 19.000 -0.136 0.000 1.232 55 A HN -0.170 7.664 8.150 -0.363 0.098 0.530 56 C N -2.433 116.783 119.300 -0.140 0.000 4.417 56 C HA 0.351 4.769 4.460 -0.071 0.000 0.542 56 C C 0.011 174.937 174.990 -0.106 0.000 1.448 56 C CA 0.093 59.050 59.018 -0.102 0.000 2.438 56 C CB 3.059 30.742 27.740 -0.095 0.000 3.588 56 C HN -0.097 7.936 8.230 -0.177 0.091 0.564 57 R N -1.694 118.720 120.500 -0.142 0.000 3.922 57 R HA -0.416 3.840 4.340 -0.140 0.000 0.447 57 R C -1.986 174.236 176.300 -0.129 0.000 1.035 57 R CA 1.603 57.628 56.100 -0.126 0.000 1.289 57 R CB -1.676 28.575 30.300 -0.082 0.000 1.906 57 R HN 0.254 8.313 8.270 -0.179 0.104 0.540 58 K N -1.107 119.207 120.400 -0.143 0.000 2.144 58 K HA 0.361 4.630 4.320 -0.085 0.000 0.270 58 K C -1.909 174.588 176.600 -0.172 0.000 1.005 58 K CA -3.244 52.974 56.287 -0.116 0.000 0.932 58 K CB -0.348 32.107 32.500 -0.074 0.000 1.021 58 K HN -0.085 7.965 8.250 -0.151 0.110 0.462 59 P HA 0.052 4.562 4.420 -0.123 -0.163 0.268 59 P C -0.931 176.368 177.300 -0.000 0.000 1.205 59 P CA -0.235 62.820 63.100 -0.074 0.000 0.771 59 P CB 0.503 32.197 31.700 -0.009 0.000 0.858 60 Y N 3.345 123.684 120.300 0.065 0.000 2.359 60 Y HA -0.035 4.548 4.550 0.055 0.000 0.330 60 Y C -0.430 175.516 175.900 0.078 0.000 1.143 60 Y CA -1.580 56.572 58.100 0.088 0.000 1.318 60 Y CB -0.611 37.964 38.460 0.193 0.000 1.234 60 Y HN 0.381 8.707 8.280 0.076 0.000 0.522 61 P HA -0.071 4.414 4.420 0.108 0.000 0.233 61 P C -0.778 176.577 177.300 0.091 0.000 1.167 61 P CA 0.262 63.434 63.100 0.119 0.000 0.770 61 P CB 0.433 32.175 31.700 0.070 0.000 0.837 62 E N -0.209 120.048 120.200 0.096 0.000 2.408 62 E HA -0.088 4.249 4.350 -0.023 0.000 0.259 62 E C -0.127 176.616 176.600 0.237 0.000 1.110 62 E CA 0.160 56.600 56.400 0.068 0.000 0.929 62 E CB 0.717 30.343 29.700 -0.123 0.000 0.971 62 E HN -0.058 8.316 8.360 0.134 0.066 0.438 63 D N 0.000 120.546 120.400 0.244 0.000 6.856 63 D HA 0.000 4.741 4.640 0.168 0.000 0.175 63 D CA 0.000 54.144 54.000 0.239 0.000 0.868 63 D CB 0.000 40.917 40.800 0.195 0.000 0.688 63 D HN 0.000 8.478 8.370 0.180 0.000 0.683