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 1iyt_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHDSGY EVHHQKLVFF AEDVGSNKGA IIGLMVGGVV IA 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 D HA 0.000 4.777 4.640 0.228 0.000 0.175 1 D C 0.000 176.392 176.300 0.154 0.000 2.045 1 D CA 0.000 54.099 54.000 0.164 0.000 0.868 1 D CB 0.000 40.871 40.800 0.118 0.000 0.688 2 A N 3.862 126.780 122.820 0.164 0.000 1.687 2 A HA 0.070 4.395 4.320 0.008 0.000 0.158 2 A C -0.629 176.903 177.584 -0.086 0.000 1.516 2 A CA 0.436 52.486 52.037 0.022 0.000 1.427 2 A CB 0.958 19.967 19.000 0.015 0.000 1.263 2 A HN 0.045 8.338 8.150 0.239 0.000 0.837 3 E N -2.950 117.078 120.200 -0.286 0.000 2.753 3 E HA 0.101 4.359 4.350 -0.154 0.000 0.218 3 E C -0.380 175.977 176.600 -0.406 0.000 0.956 3 E CA -0.221 55.969 56.400 -0.350 0.000 1.244 3 E CB 0.958 30.400 29.700 -0.431 0.000 1.114 3 E HN 0.060 8.128 8.360 -0.486 0.000 0.530 4 F N -0.067 119.895 119.950 0.020 0.000 2.293 4 F HA -0.075 4.452 4.527 0.000 0.000 0.297 4 F C 1.214 177.015 175.800 0.003 0.000 1.089 4 F CA 1.469 59.473 58.000 0.007 0.000 1.377 4 F CB -0.039 38.963 39.000 0.002 0.000 1.051 4 F HN -0.367 7.804 8.300 -0.215 0.000 0.511 5 R N -1.868 118.718 120.500 0.144 0.000 2.052 5 R HA -0.071 4.278 4.340 0.014 0.000 0.226 5 R C 1.145 177.401 176.300 -0.073 0.000 1.145 5 R CA 1.353 57.460 56.100 0.011 0.000 0.952 5 R CB -0.467 29.805 30.300 -0.047 0.000 0.847 5 R HN -0.186 8.168 8.270 0.180 0.024 0.431 6 H N -1.665 117.387 119.070 -0.031 0.000 3.319 6 H HA 0.036 4.585 4.556 -0.012 0.000 0.213 6 H C -0.882 174.415 175.328 -0.052 0.000 1.782 6 H CA 0.744 56.767 56.048 -0.041 0.000 1.339 6 H CB -1.772 27.951 29.762 -0.066 0.000 1.651 6 H HN -0.140 8.281 8.280 0.234 0.000 0.622 7 D N 2.306 122.731 120.400 0.041 0.000 2.735 7 D HA -0.034 4.640 4.640 0.058 0.000 0.267 7 D C 0.932 177.277 176.300 0.074 0.000 1.081 7 D CA 1.563 55.596 54.000 0.054 0.000 0.980 7 D CB 1.310 42.131 40.800 0.036 0.000 1.129 7 D HN 0.103 8.393 8.370 0.005 0.083 0.459 8 S N 0.776 116.492 115.700 0.026 0.000 2.359 8 S HA -0.345 4.124 4.470 -0.000 0.000 0.223 8 S C 2.323 176.925 174.600 0.002 0.000 1.039 8 S CA 3.464 61.665 58.200 0.001 0.000 1.042 8 S CB -0.442 62.744 63.200 -0.024 0.000 0.915 8 S HN 0.003 8.317 8.310 0.006 0.000 0.439 9 G N -0.607 108.205 108.800 0.021 0.000 2.535 9 G HA2 -0.241 3.723 3.960 0.006 0.000 0.218 9 G HA3 -0.241 3.761 3.960 0.070 0.000 0.218 9 G C 0.173 175.137 174.900 0.107 0.000 1.122 9 G CA 1.060 46.189 45.100 0.049 0.000 0.769 9 G HN 0.481 8.774 8.290 0.006 0.000 0.549 10 Y N 1.834 122.089 120.300 -0.074 0.000 2.230 10 Y HA -0.262 4.184 4.550 -0.174 0.000 0.294 10 Y C 1.231 176.922 175.900 -0.348 0.000 1.120 10 Y CA 2.236 60.217 58.100 -0.199 0.000 1.129 10 Y CB 0.932 39.284 38.460 -0.181 0.000 1.040 10 Y HN -0.472 7.719 8.280 0.171 0.191 0.519 11 E N -0.265 119.848 120.200 -0.145 0.000 2.153 11 E HA -0.372 3.803 4.350 -0.292 0.000 0.194 11 E C 2.431 178.970 176.600 -0.102 0.000 0.988 11 E CA 2.607 58.911 56.400 -0.159 0.000 0.811 11 E CB -0.349 29.348 29.700 -0.006 0.000 0.746 11 E HN 0.118 8.520 8.360 0.068 0.000 0.466 12 V N 0.415 120.267 119.914 -0.103 0.000 2.239 12 V HA -0.574 3.474 4.120 -0.121 0.000 0.246 12 V C 0.999 177.033 176.094 -0.101 0.000 1.037 12 V CA 5.105 67.319 62.300 -0.143 0.000 1.012 12 V CB -0.196 31.480 31.823 -0.245 0.000 0.650 12 V HN 0.445 8.462 8.190 -0.086 0.121 0.467 13 H N -1.397 117.671 119.070 -0.004 0.000 2.387 13 H HA -0.362 4.216 4.556 0.036 0.000 0.299 13 H C 2.593 177.980 175.328 0.099 0.000 1.099 13 H CA 4.199 60.271 56.048 0.040 0.000 1.315 13 H CB -0.283 29.500 29.762 0.034 0.000 1.380 13 H HN 0.124 8.337 8.280 -0.112 0.000 0.513 14 H N -1.759 117.314 119.070 0.006 0.000 2.400 14 H HA -0.414 4.109 4.556 -0.056 0.000 0.295 14 H C 2.069 177.393 175.328 -0.006 0.000 1.118 14 H CA 2.528 58.538 56.048 -0.063 0.000 1.256 14 H CB 0.045 29.693 29.762 -0.189 0.000 1.365 14 H HN -0.448 7.952 8.280 0.213 0.007 0.502 15 Q N -2.085 117.795 119.800 0.132 0.000 2.274 15 Q HA -0.021 4.386 4.340 0.111 0.000 0.198 15 Q C 1.623 177.720 176.000 0.163 0.000 0.955 15 Q CA 1.485 57.353 55.803 0.109 0.000 0.859 15 Q CB 0.830 29.602 28.738 0.058 0.000 0.956 15 Q HN -0.169 8.046 8.270 0.110 0.121 0.516 16 K N 1.732 122.213 120.400 0.135 0.000 2.163 16 K HA -0.375 4.164 4.320 0.365 0.000 0.210 16 K C 2.273 179.045 176.600 0.288 0.000 1.048 16 K CA 2.833 59.256 56.287 0.226 0.000 0.928 16 K CB -0.964 31.569 32.500 0.054 0.000 0.716 16 K HN 0.274 8.452 8.250 0.049 0.102 0.459 17 L N -2.351 118.996 121.223 0.208 0.000 2.005 17 L HA -0.301 4.149 4.340 0.183 0.000 0.207 17 L C 2.021 178.996 176.870 0.176 0.000 1.072 17 L CA 3.160 58.106 54.840 0.175 0.000 0.744 17 L CB -0.302 41.826 42.059 0.114 0.000 0.895 17 L HN 0.269 8.475 8.230 0.181 0.133 0.433 18 V N -0.581 119.425 119.914 0.154 0.000 2.237 18 V HA -0.517 3.655 4.120 0.086 0.000 0.245 18 V C 2.054 178.242 176.094 0.156 0.000 1.046 18 V CA 3.816 66.192 62.300 0.126 0.000 1.007 18 V CB -0.688 31.197 31.823 0.103 0.000 0.638 18 V HN -0.518 7.684 8.190 0.151 0.079 0.445 19 F N 1.531 121.531 119.950 0.084 0.000 2.065 19 F HA -0.475 4.080 4.527 0.048 0.000 0.298 19 F C 1.502 177.369 175.800 0.112 0.000 1.112 19 F CA 4.066 62.115 58.000 0.083 0.000 1.212 19 F CB -0.086 38.965 39.000 0.086 0.000 0.975 19 F HN 0.312 8.718 8.300 0.358 0.108 0.476 20 F N -0.151 119.714 119.950 -0.142 0.000 2.102 20 F HA -0.517 3.716 4.527 -0.490 0.000 0.298 20 F C 1.310 176.996 175.800 -0.191 0.000 1.105 20 F CA 4.141 62.004 58.000 -0.229 0.000 1.239 20 F CB -0.056 38.947 39.000 0.005 0.000 0.991 20 F HN 0.310 8.769 8.300 0.461 0.118 0.474 21 A N -1.574 121.293 122.820 0.077 0.000 1.940 21 A HA -0.375 3.951 4.320 0.009 0.000 0.219 21 A C 2.365 179.884 177.584 -0.108 0.000 1.176 21 A CA 3.331 55.368 52.037 0.000 0.000 0.631 21 A CB -1.146 17.883 19.000 0.049 0.000 0.814 21 A HN 0.175 8.436 8.150 0.185 0.000 0.446 22 E N -0.929 119.191 120.200 -0.134 0.000 2.038 22 E HA -0.408 3.879 4.350 -0.106 0.000 0.195 22 E C 1.971 178.418 176.600 -0.255 0.000 1.000 22 E CA 3.601 59.906 56.400 -0.159 0.000 0.803 22 E CB -0.469 29.155 29.700 -0.127 0.000 0.750 22 E HN 0.186 8.300 8.360 -0.095 0.189 0.448 23 D N -0.568 119.566 120.400 -0.443 0.000 2.116 23 D HA -0.234 4.174 4.640 -0.386 0.000 0.193 23 D C 1.770 177.835 176.300 -0.392 0.000 0.998 23 D CA 3.165 56.866 54.000 -0.499 0.000 0.836 23 D CB 0.210 40.537 40.800 -0.789 0.000 0.951 23 D HN 0.074 7.948 8.370 -0.544 0.169 0.449 24 V N -1.807 117.852 119.914 -0.425 0.000 2.307 24 V HA -0.271 3.675 4.120 -0.291 0.000 0.245 24 V C 2.348 178.337 176.094 -0.175 0.000 1.045 24 V CA 3.310 65.432 62.300 -0.295 0.000 1.024 24 V CB -0.116 31.546 31.823 -0.269 0.000 0.651 24 V HN 0.082 7.967 8.190 -0.509 0.000 0.449 25 G N -0.302 108.410 108.800 -0.147 0.000 2.459 25 G HA2 -0.286 3.630 3.960 -0.073 0.000 0.217 25 G HA3 -0.286 3.668 3.960 -0.081 -0.043 0.217 25 G C 1.283 176.131 174.900 -0.087 0.000 1.183 25 G CA 2.130 47.174 45.100 -0.093 0.000 0.776 25 G HN 0.459 8.461 8.290 -0.173 0.184 0.552 26 S N -0.089 115.549 115.700 -0.102 0.000 2.859 26 S HA -0.018 4.413 4.470 -0.065 0.000 0.245 26 S C -0.421 174.124 174.600 -0.091 0.000 1.008 26 S CA 0.962 59.111 58.200 -0.085 0.000 1.089 26 S CB -0.698 62.453 63.200 -0.081 0.000 0.798 26 S HN 0.172 8.298 8.310 -0.127 0.108 0.477 27 N N 0.314 118.954 118.700 -0.099 0.000 2.423 27 N HA 0.124 4.820 4.740 -0.074 0.000 0.262 27 N C -0.518 174.944 175.510 -0.081 0.000 1.467 27 N CA 0.055 53.048 53.050 -0.094 0.000 0.847 27 N CB 0.864 39.277 38.487 -0.123 0.000 1.394 27 N HN -0.187 7.924 8.380 -0.103 0.208 0.495 28 K N 1.484 121.844 120.400 -0.067 0.000 2.103 28 K HA -0.347 3.939 4.320 -0.056 0.000 0.207 28 K C 1.840 178.415 176.600 -0.042 0.000 1.048 28 K CA 4.345 60.601 56.287 -0.052 0.000 0.930 28 K CB -0.164 32.312 32.500 -0.041 0.000 0.716 28 K HN -0.800 7.411 8.250 -0.065 0.000 0.444 29 G N -2.856 105.920 108.800 -0.039 0.000 2.507 29 G HA2 -0.237 3.707 3.960 -0.026 0.000 0.221 29 G HA3 -0.237 3.704 3.960 -0.031 0.000 0.221 29 G C 0.060 174.941 174.900 -0.032 0.000 1.119 29 G CA 1.730 46.812 45.100 -0.032 0.000 0.751 29 G HN 0.308 8.561 8.290 -0.042 0.011 0.574 30 A N 0.598 123.394 122.820 -0.041 0.000 1.887 30 A HA 0.104 4.405 4.320 -0.031 0.000 0.210 30 A C 1.858 179.419 177.584 -0.038 0.000 1.221 30 A CA 1.289 53.302 52.037 -0.040 0.000 0.635 30 A CB 0.676 19.646 19.000 -0.049 0.000 0.881 30 A HN -0.339 7.603 8.150 -0.050 0.178 0.456 31 I N -0.161 120.379 120.570 -0.050 0.000 2.850 31 I HA -0.402 3.746 4.170 -0.036 0.000 0.266 31 I C 1.556 177.657 176.117 -0.027 0.000 1.257 31 I CA 1.824 63.097 61.300 -0.043 0.000 1.465 31 I CB -0.551 37.410 38.000 -0.064 0.000 1.091 31 I HN 0.107 8.279 8.210 -0.063 0.000 0.467 32 I N 1.302 121.856 120.570 -0.026 0.000 2.191 32 I HA -0.714 3.446 4.170 -0.017 0.000 0.248 32 I C 1.432 177.542 176.117 -0.012 0.000 1.061 32 I CA 3.990 65.279 61.300 -0.018 0.000 1.329 32 I CB -0.616 37.373 38.000 -0.018 0.000 1.024 32 I HN 0.639 8.686 8.210 -0.032 0.144 0.423 33 G N -1.281 107.513 108.800 -0.011 0.000 2.529 33 G HA2 -0.422 3.535 3.960 -0.005 0.000 0.219 33 G HA3 -0.422 3.535 3.960 -0.004 0.000 0.219 33 G C 1.112 176.012 174.900 -0.001 0.000 1.177 33 G CA 2.362 47.459 45.100 -0.005 0.000 0.773 33 G HN -0.477 7.786 8.290 -0.014 0.019 0.573 34 L N 0.877 122.100 121.223 0.000 0.000 2.056 34 L HA -0.128 4.217 4.340 0.008 0.000 0.207 34 L C 1.764 178.636 176.870 0.004 0.000 1.078 34 L CA 2.573 57.416 54.840 0.006 0.000 0.749 34 L CB -0.449 41.618 42.059 0.013 0.000 0.901 34 L HN 0.031 8.166 8.230 -0.004 0.094 0.433 35 M N -0.237 119.362 119.600 -0.002 0.000 2.073 35 M HA -0.431 4.049 4.480 -0.001 0.000 0.258 35 M C 2.324 178.623 176.300 -0.002 0.000 1.070 35 M CA 3.322 58.620 55.300 -0.003 0.000 1.103 35 M CB -0.326 32.269 32.600 -0.008 0.000 1.321 35 M HN -0.549 7.666 8.290 -0.005 0.072 0.405 36 V N -2.332 117.580 119.914 -0.003 0.000 2.343 36 V HA -0.448 3.671 4.120 -0.002 0.000 0.247 36 V C 2.156 178.250 176.094 0.000 0.000 1.051 36 V CA 4.502 66.800 62.300 -0.002 0.000 1.036 36 V CB -1.035 30.786 31.823 -0.003 0.000 0.654 36 V HN 0.615 8.696 8.190 -0.004 0.107 0.451 37 G N -2.131 106.670 108.800 0.002 0.000 2.462 37 G HA2 -0.259 3.703 3.960 0.003 0.000 0.220 37 G HA3 -0.259 3.704 3.960 0.005 0.000 0.220 37 G C 0.954 175.857 174.900 0.004 0.000 1.121 37 G CA 2.285 47.388 45.100 0.004 0.000 0.758 37 G HN 0.286 8.394 8.290 0.001 0.182 0.559 38 G N -1.418 107.385 108.800 0.004 0.000 2.744 38 G HA2 0.068 4.032 3.960 0.005 0.000 0.211 38 G HA3 0.068 4.032 3.960 0.006 0.000 0.211 38 G C 0.135 175.037 174.900 0.003 0.000 1.146 38 G CA 0.488 45.590 45.100 0.005 0.000 0.787 38 G HN 0.139 8.214 8.290 0.004 0.218 0.534 39 V N 1.661 121.576 119.914 0.001 0.000 2.488 39 V HA -0.155 3.965 4.120 0.000 0.000 0.246 39 V C 1.656 177.750 176.094 0.000 0.000 1.046 39 V CA 2.237 64.537 62.300 0.000 0.000 1.053 39 V CB 0.216 32.038 31.823 -0.001 0.000 0.679 39 V HN -0.480 7.567 8.190 0.001 0.144 0.458 40 V N 0.529 120.443 119.914 0.001 0.000 2.332 40 V HA -0.300 3.820 4.120 0.000 0.000 0.248 40 V C 0.248 176.342 176.094 0.001 0.000 1.055 40 V CA 2.708 65.008 62.300 0.001 0.000 1.038 40 V CB 0.470 32.294 31.823 0.001 0.000 0.651 40 V HN -0.515 7.675 8.190 0.001 0.000 0.450 41 I N -1.795 118.776 120.570 0.002 0.000 3.210 41 I HA -0.022 4.149 4.170 0.001 0.000 0.316 41 I C -1.207 174.911 176.117 0.001 0.000 1.067 41 I CA -0.266 61.035 61.300 0.002 0.000 1.047 41 I CB 0.710 38.712 38.000 0.002 0.000 1.352 41 I HN -0.554 7.643 8.210 0.002 0.014 0.565 42 A N 0.000 122.821 122.820 0.001 0.000 2.254 42 A HA 0.000 4.320 4.320 0.001 0.000 0.244 42 A CA 0.000 52.038 52.037 0.001 0.000 0.836 42 A CB 0.000 19.001 19.000 0.001 0.000 0.831 42 A HN 0.000 8.151 8.150 0.001 0.000 0.486