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 1w1n_2_A DATA FIRST_RESID 1 DATA SEQUENCE NELDVPEQVD KLIQQATSIE RLcQHYIGWc PFW 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 N HA 0.000 4.741 4.740 0.002 0.000 0.220 1 N C 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 2 E N -1.262 118.939 120.200 0.002 0.000 3.600 2 E HA -0.320 4.031 4.350 0.001 0.000 0.319 2 E C -1.022 175.579 176.600 0.002 0.000 1.543 2 E CA 0.648 57.049 56.400 0.002 0.000 2.100 2 E CB -0.823 28.878 29.700 0.002 0.000 1.919 2 E HN -0.151 8.209 8.360 0.001 0.000 0.446 3 L N 0.746 121.970 121.223 0.002 0.000 2.540 3 L HA 0.068 4.409 4.340 0.002 0.000 0.215 3 L C 0.204 177.075 176.870 0.002 0.000 1.204 3 L CA 0.721 55.562 54.840 0.002 0.000 0.841 3 L CB 0.091 42.151 42.059 0.002 0.000 1.420 3 L HN 0.152 8.383 8.230 0.002 0.000 0.519 4 D N -2.636 117.766 120.400 0.002 0.000 2.996 4 D HA -0.012 4.629 4.640 0.003 0.000 0.343 4 D C -1.506 174.796 176.300 0.003 0.000 1.574 4 D CA -0.179 53.823 54.000 0.003 0.000 0.773 4 D CB -0.348 40.454 40.800 0.002 0.000 1.241 4 D HN 0.142 8.514 8.370 0.002 0.000 0.469 5 V N -2.712 117.204 119.914 0.003 0.000 2.919 5 V HA 0.412 4.534 4.120 0.003 0.000 0.316 5 V C -0.353 175.743 176.094 0.004 0.000 1.077 5 V CA -4.592 57.710 62.300 0.003 0.000 0.977 5 V CB 1.085 32.910 31.823 0.003 0.000 1.039 5 V HN -0.706 7.486 8.190 0.003 0.000 0.441 6 P HA 0.045 4.469 4.420 0.006 0.000 0.269 6 P C -0.388 176.916 177.300 0.006 0.000 1.461 6 P CA 0.120 63.224 63.100 0.006 0.000 0.809 6 P CB -1.620 30.084 31.700 0.006 0.000 1.503 7 E N -1.731 118.472 120.200 0.005 0.000 2.209 7 E HA -0.389 3.964 4.350 0.006 0.000 0.196 7 E C 1.454 178.058 176.600 0.007 0.000 0.993 7 E CA 2.580 58.984 56.400 0.006 0.000 0.819 7 E CB -1.160 28.542 29.700 0.004 0.000 0.745 7 E HN 0.189 8.407 8.360 0.005 0.145 0.477 8 Q N -0.976 118.828 119.800 0.007 0.000 2.008 8 Q HA -0.179 4.166 4.340 0.009 0.000 0.196 8 Q C 2.177 178.183 176.000 0.011 0.000 0.973 8 Q CA 2.581 58.389 55.803 0.009 0.000 0.826 8 Q CB -0.085 28.658 28.738 0.008 0.000 0.894 8 Q HN -0.633 7.607 8.270 0.007 0.034 0.439 9 V N -0.191 119.729 119.914 0.011 0.000 2.613 9 V HA -0.487 3.642 4.120 0.014 0.000 0.259 9 V C 1.712 177.815 176.094 0.014 0.000 1.099 9 V CA 3.387 65.695 62.300 0.012 0.000 1.115 9 V CB -0.662 31.167 31.823 0.011 0.000 0.686 9 V HN -0.151 8.045 8.190 0.009 0.000 0.481 10 D N 0.074 120.482 120.400 0.012 0.000 2.081 10 D HA -0.328 4.320 4.640 0.013 0.000 0.194 10 D C 2.104 178.413 176.300 0.016 0.000 0.986 10 D CA 3.467 57.474 54.000 0.012 0.000 0.837 10 D CB -0.689 40.117 40.800 0.010 0.000 0.985 10 D HN -0.593 7.732 8.370 0.010 0.052 0.448 11 K N -0.117 120.292 120.400 0.015 0.000 2.184 11 K HA -0.404 3.926 4.320 0.017 0.000 0.210 11 K C 2.309 178.924 176.600 0.025 0.000 1.048 11 K CA 3.267 59.565 56.287 0.018 0.000 0.931 11 K CB -0.527 31.982 32.500 0.016 0.000 0.718 11 K HN -0.758 7.499 8.250 0.012 0.000 0.465 12 L N -1.648 119.591 121.223 0.026 0.000 1.994 12 L HA -0.285 4.080 4.340 0.041 0.000 0.208 12 L C 1.954 178.845 176.870 0.035 0.000 1.071 12 L CA 3.514 58.374 54.840 0.034 0.000 0.745 12 L CB -1.149 40.928 42.059 0.029 0.000 0.892 12 L HN -0.695 7.528 8.230 0.022 0.019 0.431 13 I N -0.966 119.620 120.570 0.028 0.000 2.127 13 I HA -0.666 3.521 4.170 0.029 0.000 0.241 13 I C 2.475 178.609 176.117 0.027 0.000 1.075 13 I CA 4.271 65.586 61.300 0.026 0.000 1.334 13 I CB -0.510 37.501 38.000 0.019 0.000 1.040 13 I HN -0.030 8.127 8.210 0.023 0.067 0.405 14 Q N -1.819 117.995 119.800 0.024 0.000 2.050 14 Q HA -0.376 3.976 4.340 0.019 0.000 0.202 14 Q C 2.938 178.957 176.000 0.031 0.000 0.980 14 Q CA 3.273 59.090 55.803 0.022 0.000 0.840 14 Q CB -0.621 28.128 28.738 0.018 0.000 0.898 14 Q HN -0.160 8.123 8.270 0.021 0.000 0.424 15 Q N -0.171 119.652 119.800 0.038 0.000 1.993 15 Q HA -0.266 4.105 4.340 0.052 0.000 0.202 15 Q C 2.413 178.454 176.000 0.068 0.000 0.984 15 Q CA 2.834 58.669 55.803 0.054 0.000 0.837 15 Q CB -0.382 28.392 28.738 0.060 0.000 0.902 15 Q HN 0.784 8.937 8.270 0.035 0.138 0.423 16 A N -2.212 120.651 122.820 0.073 0.000 1.978 16 A HA -0.322 4.074 4.320 0.127 0.000 0.220 16 A C 2.357 179.980 177.584 0.065 0.000 1.170 16 A CA 3.101 55.190 52.037 0.088 0.000 0.636 16 A CB -0.664 18.380 19.000 0.074 0.000 0.810 16 A HN 0.821 8.889 8.150 0.063 0.120 0.448 17 T N 0.212 114.792 114.554 0.044 0.000 2.732 17 T HA -0.336 4.032 4.350 0.029 0.000 0.261 17 T C 1.675 176.383 174.700 0.014 0.000 1.040 17 T CA 4.326 66.442 62.100 0.027 0.000 1.145 17 T CB -0.220 68.659 68.868 0.019 0.000 0.866 17 T HN 0.045 8.096 8.240 0.042 0.214 0.427 18 S N 3.091 118.800 115.700 0.016 0.000 2.427 18 S HA -0.510 3.954 4.470 -0.010 0.000 0.231 18 S C 2.115 176.689 174.600 -0.043 0.000 1.045 18 S CA 3.592 61.793 58.200 0.001 0.000 1.154 18 S CB -0.349 62.874 63.200 0.038 0.000 1.093 18 S HN 0.406 8.544 8.310 0.026 0.188 0.422 19 I N 2.188 122.733 120.570 -0.042 0.000 2.147 19 I HA -0.444 3.538 4.170 -0.313 0.000 0.245 19 I C 1.978 178.017 176.117 -0.129 0.000 1.059 19 I CA 3.582 64.787 61.300 -0.157 0.000 1.320 19 I CB -0.943 37.009 38.000 -0.079 0.000 1.021 19 I HN -0.303 7.914 8.210 0.011 0.000 0.415 20 E N -1.393 118.790 120.200 -0.028 0.000 2.048 20 E HA -0.425 3.937 4.350 0.020 0.000 0.202 20 E C 2.907 179.489 176.600 -0.030 0.000 1.021 20 E CA 3.501 59.899 56.400 -0.004 0.000 0.825 20 E CB -0.912 28.799 29.700 0.019 0.000 0.756 20 E HN -0.183 8.180 8.360 0.007 0.002 0.454 21 R N -3.870 116.605 120.500 -0.042 0.000 2.246 21 R HA -0.062 4.307 4.340 0.049 0.000 0.199 21 R C 1.992 178.208 176.300 -0.139 0.000 0.984 21 R CA 0.784 56.868 56.100 -0.026 0.000 1.015 21 R CB -0.267 30.014 30.300 -0.031 0.000 0.930 21 R HN -0.504 7.740 8.270 -0.043 0.000 0.475 22 L N -1.873 119.209 121.223 -0.235 0.000 2.249 22 L HA 0.021 4.095 4.340 -0.442 0.000 0.207 22 L C 1.583 178.123 176.870 -0.549 0.000 1.090 22 L CA 2.592 57.173 54.840 -0.431 0.000 0.802 22 L CB 0.315 42.112 42.059 -0.437 0.000 0.947 22 L HN 0.053 7.945 8.230 -0.189 0.225 0.453 23 c N -3.120 115.202 118.600 -0.463 0.000 2.696 23 c HA 0.145 4.441 4.570 -0.458 0.000 0.264 23 c C 1.288 175.286 174.090 -0.153 0.000 1.288 23 c CA 0.053 56.136 56.329 -0.409 0.000 1.717 23 c CB -1.463 40.737 42.510 -0.518 0.000 1.893 23 c HN 0.461 8.341 8.230 -0.364 0.131 0.577 24 Q N -1.518 118.247 119.800 -0.058 0.000 2.435 24 Q HA -0.103 4.210 4.340 -0.045 0.000 0.207 24 Q C 0.584 176.518 176.000 -0.110 0.000 0.956 24 Q CA 1.701 57.483 55.803 -0.034 0.000 0.917 24 Q CB -0.237 28.490 28.738 -0.019 0.000 0.997 24 Q HN -0.153 8.043 8.270 -0.048 0.045 0.497 25 H N -3.842 115.039 119.070 -0.315 0.000 2.595 25 H HA 0.060 4.451 4.556 -0.275 0.000 0.265 25 H C -0.506 174.536 175.328 -0.478 0.000 0.953 25 H CA 0.584 56.382 56.048 -0.417 0.000 1.197 25 H CB 0.870 30.282 29.762 -0.583 0.000 1.438 25 H HN -0.456 7.812 8.280 0.061 0.048 0.531 26 Y N -2.193 118.089 120.300 -0.031 0.000 2.612 26 Y HA 0.020 4.574 4.550 0.006 0.000 0.334 26 Y C 0.067 175.960 175.900 -0.012 0.000 1.227 26 Y CA -1.018 57.059 58.100 -0.039 0.000 1.356 26 Y CB 1.226 39.615 38.460 -0.118 0.000 1.534 26 Y HN -0.671 7.426 8.280 -0.130 0.105 0.576 27 I N -0.421 120.304 120.570 0.258 0.000 2.834 27 I HA 0.035 4.293 4.170 0.146 0.000 0.305 27 I C 1.404 177.640 176.117 0.200 0.000 1.008 27 I CA -0.798 60.619 61.300 0.195 0.000 1.273 27 I CB 1.702 39.835 38.000 0.221 0.000 1.432 27 I HN 0.177 8.592 8.210 0.342 0.000 0.557 28 G N 2.348 111.271 108.800 0.204 0.000 2.663 28 G HA2 -0.332 3.776 3.960 0.247 0.000 0.222 28 G HA3 -0.332 3.777 3.960 0.250 0.000 0.222 28 G C 0.243 175.356 174.900 0.355 0.000 1.146 28 G CA 1.563 46.818 45.100 0.259 0.000 0.764 28 G HN 0.161 8.555 8.290 0.174 0.000 0.608 29 W N 1.516 122.912 121.300 0.159 0.000 2.160 29 W HA -0.046 4.761 4.660 0.246 0.000 0.464 29 W C -1.423 175.160 176.519 0.106 0.000 0.914 29 W CA -1.071 56.373 57.345 0.166 0.000 1.742 29 W CB -1.096 28.429 29.460 0.108 0.000 1.780 29 W HN -0.440 7.996 8.180 0.438 0.007 0.307 30 c N 9.292 127.746 118.600 -0.242 0.000 2.225 30 c HA 0.310 4.635 4.570 -0.408 0.000 0.328 30 c C -0.372 173.383 174.090 -0.558 0.000 1.187 30 c CA -3.557 52.461 56.329 -0.517 0.000 1.665 30 c CB 0.616 42.595 42.510 -0.885 0.000 2.253 30 c HN 0.074 8.328 8.230 0.067 0.016 0.497 31 P HA 0.224 4.321 4.420 -0.538 0.000 0.237 31 P C -1.709 175.318 177.300 -0.456 0.000 1.723 31 P CA 0.536 63.264 63.100 -0.619 0.000 0.882 31 P CB -1.561 29.632 31.700 -0.846 0.000 1.810 32 F N -2.011 117.642 119.950 -0.494 0.000 2.619 32 F HA 0.133 4.491 4.527 -0.280 0.000 0.281 32 F C 0.174 175.836 175.800 -0.230 0.000 1.065 32 F CA 1.126 58.897 58.000 -0.382 0.000 1.304 32 F CB 1.446 40.158 39.000 -0.480 0.000 1.059 32 F HN -0.222 7.850 8.300 -0.189 0.115 0.648 33 W N 0.000 121.358 121.300 0.097 0.000 2.388 33 W HA 0.000 4.694 4.660 0.057 0.000 0.303 33 W CA 0.000 57.371 57.345 0.043 0.000 1.226 33 W CB 0.000 29.477 29.460 0.028 0.000 1.126 33 W HN 0.000 7.992 8.180 -0.314 0.000 0.535