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 1zwf_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIQLMHNLGK HLNSMERVEW LRKKLQDVHN FVAL 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 2 E HA 0.000 4.323 4.350 -0.046 0.000 0.291 2 E C 0.000 176.617 176.600 0.029 0.000 1.382 2 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 2 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 3 I N 4.832 125.428 120.570 0.044 0.000 2.846 3 I HA 0.331 4.533 4.170 0.053 0.000 0.307 3 I C 0.886 177.051 176.117 0.079 0.000 1.053 3 I CA -1.505 59.827 61.300 0.054 0.000 1.050 3 I CB 2.745 40.762 38.000 0.028 0.000 1.239 3 I HN -0.003 8.228 8.210 0.035 0.000 0.439 4 Q N 3.188 123.016 119.800 0.046 0.000 2.135 4 Q HA -0.302 4.077 4.340 0.064 0.000 0.204 4 Q C 1.494 177.497 176.000 0.004 0.000 0.981 4 Q CA 2.930 58.749 55.803 0.028 0.000 0.856 4 Q CB -0.148 28.582 28.738 -0.013 0.000 0.902 4 Q HN 0.509 8.800 8.270 0.034 0.000 0.425 5 L N -8.535 112.659 121.223 -0.049 0.000 2.298 5 L HA 0.039 4.350 4.340 -0.048 0.000 0.209 5 L C 1.797 178.707 176.870 0.066 0.000 1.084 5 L CA 1.833 56.636 54.840 -0.061 0.000 0.816 5 L CB -0.540 41.391 42.059 -0.213 0.000 0.967 5 L HN -0.305 7.866 8.230 -0.069 0.017 0.460 6 M N -0.472 119.184 119.600 0.093 0.000 2.229 6 M HA -0.363 4.367 4.480 0.418 0.000 0.264 6 M C 1.455 177.899 176.300 0.240 0.000 1.063 6 M CA 2.407 57.853 55.300 0.242 0.000 1.114 6 M CB -0.034 32.661 32.600 0.158 0.000 1.387 6 M HN -0.695 7.540 8.290 0.042 0.080 0.420 7 H N -1.500 117.622 119.070 0.086 0.000 2.319 7 H HA -0.263 4.405 4.556 0.029 -0.095 0.299 7 H C 0.578 175.919 175.328 0.022 0.000 1.092 7 H CA 2.347 58.418 56.048 0.038 0.000 1.302 7 H CB 0.563 30.334 29.762 0.016 0.000 1.373 7 H HN -0.212 8.195 8.280 0.213 0.000 0.497 8 N N -3.395 115.432 118.700 0.212 0.000 2.458 8 N HA -0.024 4.767 4.740 0.085 0.000 0.271 8 N C 0.042 175.639 175.510 0.145 0.000 1.210 8 N CA -0.038 53.082 53.050 0.117 0.000 0.978 8 N CB 1.794 40.321 38.487 0.067 0.000 1.206 8 N HN -0.468 8.033 8.380 0.203 0.000 0.536 9 L N -3.451 117.822 121.223 0.084 0.000 3.639 9 L HA -0.368 4.007 4.340 0.057 0.000 0.053 9 L C -0.223 176.573 176.870 -0.124 0.000 4.336 9 L CA 2.066 56.973 54.840 0.112 0.000 0.628 9 L CB -0.754 41.533 42.059 0.380 0.000 3.503 9 L HN 0.500 8.754 8.230 0.041 0.000 0.874 10 G N -2.262 106.375 108.800 -0.271 0.000 3.565 10 G HA2 0.246 3.700 3.960 -0.843 0.000 0.346 10 G HA3 0.246 2.746 3.960 -2.434 0.000 0.346 10 G C -1.761 172.699 174.900 -0.733 0.000 1.363 10 G CA -0.698 43.747 45.100 -1.092 0.000 1.134 10 G HN -0.392 8.034 8.290 0.269 0.026 0.471 11 K N 1.508 121.609 120.400 -0.499 0.000 2.025 11 K HA -0.196 4.007 4.320 -0.196 0.000 0.207 11 K C -0.516 175.880 176.600 -0.341 0.000 1.049 11 K CA 1.330 57.408 56.287 -0.349 0.000 0.933 11 K CB 0.656 32.965 32.500 -0.318 0.000 0.714 11 K HN -0.025 7.915 8.250 -0.517 0.000 0.438 12 H N -3.862 115.072 119.070 -0.226 0.000 2.524 12 H HA 0.190 4.653 4.556 -0.156 0.000 0.353 12 H C -1.550 173.627 175.328 -0.252 0.000 1.136 12 H CA -1.501 54.435 56.048 -0.187 0.000 1.193 12 H CB 1.245 30.934 29.762 -0.121 0.000 1.558 12 H HN -0.321 7.309 8.280 -1.084 0.000 0.515 13 L N -0.095 121.116 121.223 -0.020 0.000 2.600 13 L HA 0.286 4.585 4.340 -0.067 0.000 0.257 13 L C -1.863 174.998 176.870 -0.015 0.000 1.048 13 L CA -0.282 54.512 54.840 -0.077 0.000 0.869 13 L CB 4.179 46.112 42.059 -0.209 0.000 1.482 13 L HN 0.121 8.357 8.230 0.008 0.000 0.408 14 N N -2.206 116.489 118.700 -0.008 0.000 2.238 14 N HA 0.235 4.982 4.740 0.011 0.000 0.302 14 N C 0.651 176.181 175.510 0.034 0.000 1.072 14 N CA -0.778 52.278 53.050 0.009 0.000 0.792 14 N CB 1.950 40.435 38.487 -0.003 0.000 1.425 14 N HN -0.048 8.319 8.380 -0.022 0.000 0.478 15 S N 2.477 118.201 115.700 0.040 0.000 2.408 15 S HA -0.481 4.032 4.470 0.071 0.000 0.241 15 S C 1.123 175.758 174.600 0.059 0.000 1.080 15 S CA 4.062 62.294 58.200 0.054 0.000 1.109 15 S CB -0.176 63.047 63.200 0.039 0.000 0.966 15 S HN 0.622 8.951 8.310 0.031 0.000 0.449 16 M N -4.584 115.042 119.600 0.043 0.000 2.628 16 M HA 0.114 4.624 4.480 0.050 0.000 0.232 16 M C 0.540 176.872 176.300 0.053 0.000 1.128 16 M CA 1.454 56.781 55.300 0.044 0.000 1.040 16 M CB -0.763 31.854 32.600 0.029 0.000 1.608 16 M HN -0.240 8.061 8.290 0.032 0.008 0.507 17 E N 0.987 121.222 120.200 0.059 0.000 2.330 17 E HA 0.058 4.442 4.350 0.056 0.000 0.200 17 E C 1.542 178.234 176.600 0.153 0.000 0.922 17 E CA 1.001 57.437 56.400 0.059 0.000 0.935 17 E CB 1.069 30.765 29.700 -0.005 0.000 0.917 17 E HN 0.656 8.848 8.360 0.058 0.203 0.491 18 R N 0.534 121.154 120.500 0.199 0.000 2.081 18 R HA -0.304 4.456 4.340 0.701 0.000 0.235 18 R C 2.383 178.841 176.300 0.263 0.000 1.131 18 R CA 3.450 59.776 56.100 0.378 0.000 0.960 18 R CB -0.340 30.130 30.300 0.285 0.000 0.856 18 R HN -0.458 7.895 8.270 0.138 0.000 0.436 19 V N -0.209 119.799 119.914 0.157 0.000 2.282 19 V HA -0.471 3.697 4.120 0.081 0.000 0.249 19 V C 1.312 177.468 176.094 0.104 0.000 1.057 19 V CA 4.562 66.922 62.300 0.100 0.000 1.032 19 V CB -0.037 31.829 31.823 0.071 0.000 0.645 19 V HN -0.582 7.690 8.190 0.137 0.000 0.447 20 E N -1.938 118.338 120.200 0.126 0.000 2.170 20 E HA -0.221 4.180 4.350 0.085 0.000 0.191 20 E C 1.885 178.596 176.600 0.185 0.000 0.981 20 E CA 2.871 59.342 56.400 0.119 0.000 0.830 20 E CB -0.642 29.116 29.700 0.098 0.000 0.775 20 E HN -0.601 7.838 8.360 0.132 0.000 0.470 21 W N 1.341 122.646 121.300 0.008 0.000 2.342 21 W HA -0.305 4.357 4.660 0.003 0.000 0.297 21 W C 1.750 178.273 176.519 0.006 0.000 1.213 21 W CA 2.478 59.826 57.345 0.005 0.000 1.251 21 W CB -0.144 29.317 29.460 0.003 0.000 1.136 21 W HN 0.296 8.505 8.180 0.341 0.175 0.526 22 L N -1.766 119.473 121.223 0.026 0.000 2.079 22 L HA -0.374 3.751 4.340 -0.359 0.000 0.210 22 L C 1.629 178.442 176.870 -0.096 0.000 1.081 22 L CA 3.913 58.664 54.840 -0.148 0.000 0.752 22 L CB -0.699 41.324 42.059 -0.060 0.000 0.896 22 L HN 0.778 8.981 8.230 0.159 0.123 0.433 23 R N -0.794 119.699 120.500 -0.012 0.000 2.070 23 R HA -0.395 3.941 4.340 -0.007 0.000 0.233 23 R C 2.443 178.740 176.300 -0.005 0.000 1.137 23 R CA 3.552 59.652 56.100 0.001 0.000 0.945 23 R CB -0.389 29.928 30.300 0.029 0.000 0.845 23 R HN -0.586 7.590 8.270 0.030 0.112 0.430 24 K N -1.375 119.038 120.400 0.021 0.000 2.097 24 K HA -0.229 4.312 4.320 0.031 -0.202 0.205 24 K C 2.393 178.973 176.600 -0.034 0.000 1.050 24 K CA 2.811 59.117 56.287 0.032 0.000 0.938 24 K CB -0.195 32.377 32.500 0.119 0.000 0.718 24 K HN -0.719 7.565 8.250 0.057 0.000 0.442 25 K N -0.672 119.623 120.400 -0.175 0.000 2.074 25 K HA -0.277 4.051 4.320 -0.268 -0.168 0.209 25 K C 2.487 179.000 176.600 -0.144 0.000 1.048 25 K CA 3.231 59.338 56.287 -0.301 0.000 0.926 25 K CB -0.404 31.724 32.500 -0.620 0.000 0.713 25 K HN 0.264 8.271 8.250 -0.215 0.114 0.444 26 L N -1.127 120.048 121.223 -0.079 0.000 2.046 26 L HA -0.368 3.988 4.340 0.026 0.000 0.208 26 L C 1.841 178.794 176.870 0.138 0.000 1.077 26 L CA 3.268 58.122 54.840 0.023 0.000 0.747 26 L CB 0.009 42.077 42.059 0.014 0.000 0.896 26 L HN -0.221 7.940 8.230 -0.098 0.010 0.432 27 Q N -1.847 117.996 119.800 0.072 0.000 2.224 27 Q HA -0.303 4.025 4.340 -0.020 0.000 0.203 27 Q C 1.784 177.887 176.000 0.172 0.000 0.970 27 Q CA 2.947 58.787 55.803 0.061 0.000 0.865 27 Q CB -0.304 28.438 28.738 0.006 0.000 0.922 27 Q HN -0.578 7.618 8.270 0.021 0.086 0.445 28 D N -1.065 119.404 120.400 0.114 0.000 2.091 28 D HA -0.168 4.513 4.640 0.069 0.000 0.199 28 D C 1.297 177.598 176.300 0.001 0.000 0.980 28 D CA 3.035 57.067 54.000 0.052 0.000 0.831 28 D CB 0.792 41.565 40.800 -0.046 0.000 0.987 28 D HN -0.042 8.226 8.370 0.048 0.131 0.460 29 V N -7.013 112.787 119.914 -0.190 0.000 3.371 29 V HA 0.151 3.825 4.120 -0.743 0.000 0.246 29 V C 0.172 175.685 176.094 -0.968 0.000 1.303 29 V CA 0.902 62.772 62.300 -0.718 0.000 1.156 29 V CB 2.038 33.193 31.823 -1.114 0.000 0.929 29 V HN -0.372 7.759 8.190 -0.099 0.000 0.459 30 H N -0.664 118.451 119.070 0.074 0.000 1.452 30 H HA -0.517 4.076 4.556 0.074 0.007 0.090 30 H C -0.301 175.177 175.328 0.250 0.000 0.651 30 H CA 2.498 58.622 56.048 0.126 0.000 1.901 30 H CB -2.556 27.248 29.762 0.071 0.000 2.257 30 H HN -0.359 7.917 8.280 -0.007 0.000 0.961 31 N N 1.443 120.218 118.700 0.125 0.000 2.511 31 N HA 0.060 4.776 4.740 -0.039 0.000 0.190 31 N C -0.009 175.404 175.510 -0.162 0.000 1.037 31 N CA -0.070 52.990 53.050 0.017 0.000 0.895 31 N CB 1.616 40.126 38.487 0.038 0.000 1.149 31 N HN -0.166 8.290 8.380 0.126 0.000 0.437 32 F N -4.457 115.373 119.950 -0.199 0.000 3.081 32 F HA -0.407 4.058 4.527 -0.102 0.000 0.270 32 F C -1.313 174.439 175.800 -0.079 0.000 0.934 32 F CA 0.354 58.261 58.000 -0.155 0.000 0.907 32 F CB -2.488 36.374 39.000 -0.230 0.000 0.920 32 F HN 0.056 8.394 8.300 0.063 0.000 0.667 33 V N -5.059 114.671 119.914 -0.306 0.000 2.956 33 V HA -0.552 3.430 4.120 -0.230 0.000 0.165 33 V C -0.751 175.030 176.094 -0.522 0.000 0.450 33 V CA 1.042 63.164 62.300 -0.296 0.000 1.165 33 V CB -2.613 29.129 31.823 -0.136 0.000 1.346 33 V HN -0.289 7.730 8.190 -0.211 0.045 1.106 34 A N -4.671 117.449 122.820 -1.166 0.000 2.704 34 A HA -0.366 2.486 4.320 -2.446 0.000 0.299 34 A C -1.031 176.213 177.584 -0.567 0.000 1.507 34 A CA 1.316 52.593 52.037 -1.266 0.000 0.776 34 A CB -1.107 17.552 19.000 -0.569 0.000 1.027 34 A HN 0.048 7.120 8.150 -1.505 0.175 0.475 35 L N 0.000 121.010 121.223 -0.355 0.000 2.949 35 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 35 L CA 0.000 54.870 54.840 0.050 0.000 0.813 35 L CB 0.000 42.099 42.059 0.067 0.000 0.961 35 L HN 0.000 7.857 8.230 -0.598 0.014 0.502