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 1cw6_9_A DATA FIRST_RESID 1 DATA SEQUENCE KYYGNGVHcT KSGcSVNWGE AFSAGVHRLA NGGNGFW 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 K HA 0.000 4.279 4.320 -0.068 0.000 0.191 1 K C 0.000 176.535 176.600 -0.109 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.372 32.500 -0.214 0.000 1.064 2 Y N 5.110 125.303 120.300 -0.179 0.000 2.359 2 Y HA 0.043 4.770 4.550 0.041 -0.152 0.330 2 Y C -0.204 175.574 175.900 -0.203 0.000 1.143 2 Y CA 0.313 58.350 58.100 -0.105 0.000 1.318 2 Y CB 1.196 39.595 38.460 -0.101 0.000 1.234 2 Y HN 0.527 8.857 8.280 0.083 0.000 0.522 3 Y N 5.182 125.420 120.300 -0.103 0.000 2.801 3 Y HA 0.107 4.660 4.550 0.005 0.000 0.318 3 Y C 0.458 176.356 175.900 -0.002 0.000 1.073 3 Y CA -0.244 57.826 58.100 -0.049 0.000 1.360 3 Y CB -0.058 38.335 38.460 -0.112 0.000 1.220 3 Y HN -0.077 8.049 8.280 -0.256 0.000 0.536 4 G N -0.310 108.632 108.800 0.237 0.000 2.309 4 G HA2 -0.377 3.767 3.960 0.307 0.000 0.286 4 G HA3 -0.377 3.678 3.960 0.158 0.000 0.286 4 G C -0.696 174.292 174.900 0.146 0.000 1.002 4 G CA 0.968 46.202 45.100 0.224 0.000 0.786 4 G HN 0.007 8.409 8.290 0.323 0.082 0.511 5 N N -0.984 117.760 118.700 0.072 0.000 2.622 5 N HA 0.036 4.786 4.740 0.017 0.000 0.293 5 N C -0.566 174.865 175.510 -0.132 0.000 1.788 5 N CA -0.536 52.505 53.050 -0.015 0.000 0.860 5 N CB 0.925 39.388 38.487 -0.039 0.000 1.388 5 N HN -0.346 7.980 8.380 0.021 0.066 0.496 6 G N -0.726 108.008 108.800 -0.111 0.000 2.412 6 G HA2 -0.292 3.612 3.960 -0.093 0.000 0.297 6 G HA3 -0.292 3.692 3.960 -0.087 -0.077 0.297 6 G C -1.748 172.879 174.900 -0.455 0.000 0.965 6 G CA 0.822 45.794 45.100 -0.212 0.000 1.134 6 G HN 0.091 8.462 8.290 0.135 0.000 0.511 7 V N -0.918 118.641 119.914 -0.592 0.000 2.559 7 V HA 0.465 4.476 4.120 -0.540 -0.216 0.289 7 V C -1.698 174.257 176.094 -0.230 0.000 1.036 7 V CA -1.026 61.030 62.300 -0.406 0.000 0.887 7 V CB 2.244 33.923 31.823 -0.241 0.000 1.022 7 V HN -0.558 7.087 8.190 -0.909 0.000 0.442 8 H N 2.612 121.512 119.070 -0.284 0.000 2.538 8 H HA 0.764 5.523 4.556 -0.121 -0.275 0.353 8 H C -0.541 174.771 175.328 -0.027 0.000 1.109 8 H CA -3.666 52.307 56.048 -0.125 0.000 1.192 8 H CB 2.874 32.619 29.762 -0.027 0.000 1.555 8 H HN 0.212 7.948 8.280 -0.906 0.000 0.518 9 c N 4.222 122.880 118.600 0.096 0.000 2.206 9 c HA 0.765 5.488 4.570 0.018 -0.143 0.324 9 c C 0.356 174.481 174.090 0.059 0.000 1.120 9 c CA -1.062 55.304 56.329 0.061 0.000 1.546 9 c CB -2.086 40.481 42.510 0.096 0.000 2.023 9 c HN 0.421 8.769 8.230 0.098 -0.058 0.448 10 T N 3.797 118.384 114.554 0.056 0.000 2.902 10 T HA 0.291 4.675 4.350 0.056 0.000 0.287 10 T C 1.054 175.775 174.700 0.035 0.000 1.048 10 T CA -1.364 60.770 62.100 0.056 0.000 0.941 10 T CB 1.325 70.238 68.868 0.075 0.000 1.432 10 T HN 0.387 8.651 8.240 0.039 0.000 0.586 11 K N 0.809 121.228 120.400 0.032 0.000 2.360 11 K HA -0.165 4.167 4.320 0.021 0.000 0.201 11 K C 0.109 176.720 176.600 0.020 0.000 1.046 11 K CA 2.253 58.554 56.287 0.023 0.000 0.940 11 K CB -1.010 31.503 32.500 0.021 0.000 0.748 11 K HN 0.408 8.680 8.250 0.036 0.000 0.465 12 S N -2.296 113.416 115.700 0.021 0.000 2.556 12 S HA 0.029 4.508 4.470 0.014 0.000 0.216 12 S C 0.254 174.859 174.600 0.009 0.000 0.970 12 S CA -0.026 58.184 58.200 0.015 0.000 0.912 12 S CB 0.994 64.204 63.200 0.017 0.000 0.790 12 S HN -0.611 7.656 8.310 0.027 0.059 0.504 13 G N 2.277 111.083 108.800 0.010 0.000 2.428 13 G HA2 -0.244 3.723 3.960 0.012 0.000 0.202 13 G HA3 -0.244 3.716 3.960 0.000 0.000 0.202 13 G C -2.748 172.149 174.900 -0.005 0.000 1.247 13 G CA -0.640 44.463 45.100 0.005 0.000 1.020 13 G HN -0.071 8.022 8.290 0.017 0.207 0.529 14 c N 2.339 120.928 118.600 -0.020 0.000 2.369 14 c HA 0.459 5.172 4.570 -0.041 -0.168 0.358 14 c C 0.073 174.097 174.090 -0.110 0.000 1.274 14 c CA -1.233 55.065 56.329 -0.051 0.000 1.935 14 c CB -0.733 41.751 42.510 -0.044 0.000 2.431 14 c HN 0.311 8.531 8.230 -0.016 0.000 0.545 15 S N 3.710 119.281 115.700 -0.214 0.000 2.732 15 S HA 0.417 4.778 4.470 -0.182 0.000 0.293 15 S C -2.179 172.104 174.600 -0.529 0.000 1.159 15 S CA -1.225 56.805 58.200 -0.284 0.000 0.847 15 S CB 2.373 65.439 63.200 -0.223 0.000 1.169 15 S HN 1.011 9.055 8.310 -0.246 0.118 0.501 16 V N -0.520 119.079 119.914 -0.525 0.000 2.623 16 V HA 0.223 4.009 4.120 -0.785 -0.137 0.304 16 V C -0.455 175.323 176.094 -0.526 0.000 1.054 16 V CA -1.446 60.387 62.300 -0.777 0.000 0.882 16 V CB 2.348 33.343 31.823 -1.380 0.000 1.002 16 V HN 0.022 8.023 8.190 -0.315 0.000 0.424 17 N N 5.701 124.266 118.700 -0.225 0.000 2.381 17 N HA -0.108 4.717 4.740 0.143 0.000 0.182 17 N C 0.531 176.160 175.510 0.198 0.000 1.025 17 N CA 2.907 56.024 53.050 0.110 0.000 0.888 17 N CB 1.037 39.712 38.487 0.313 0.000 0.965 17 N HN 0.444 8.713 8.380 -0.185 0.000 0.438 18 W N -3.780 117.576 121.300 0.094 0.000 0.764 18 W HA -0.576 4.141 4.660 0.095 0.000 0.224 18 W C 1.247 177.854 176.519 0.148 0.000 1.033 18 W CA 2.532 59.936 57.345 0.099 0.000 0.992 18 W CB -1.950 27.547 29.460 0.062 0.000 1.776 18 W HN -0.355 7.555 8.180 -0.381 0.042 0.507 19 G N -3.412 105.595 108.800 0.345 0.000 2.462 19 G HA2 -0.386 3.687 3.960 0.188 0.000 0.220 19 G HA3 -0.386 3.656 3.960 0.135 0.000 0.220 19 G C 0.911 175.950 174.900 0.232 0.000 1.121 19 G CA 2.169 47.400 45.100 0.218 0.000 0.758 19 G HN 0.470 8.910 8.290 0.345 0.057 0.559 20 E N 0.279 120.612 120.200 0.221 0.000 2.076 20 E HA -0.258 4.189 4.350 0.161 0.000 0.190 20 E C 1.243 177.952 176.600 0.181 0.000 0.979 20 E CA 2.532 59.056 56.400 0.207 0.000 0.807 20 E CB -0.612 29.271 29.700 0.306 0.000 0.761 20 E HN 0.147 8.511 8.360 0.229 0.134 0.454 21 A N 0.273 123.188 122.820 0.159 0.000 1.929 21 A HA -0.135 4.216 4.320 0.051 0.000 0.216 21 A C 1.866 179.526 177.584 0.127 0.000 1.176 21 A CA 2.338 54.425 52.037 0.083 0.000 0.628 21 A CB -0.826 18.154 19.000 -0.035 0.000 0.816 21 A HN -0.285 7.869 8.150 0.157 0.091 0.444 22 F N -0.523 119.483 119.950 0.093 0.000 2.161 22 F HA -0.400 4.184 4.527 0.097 0.000 0.300 22 F C 1.538 177.336 175.800 -0.003 0.000 1.089 22 F CA 3.460 61.510 58.000 0.082 0.000 1.282 22 F CB 0.168 39.238 39.000 0.117 0.000 1.010 22 F HN 1.064 9.472 8.300 0.413 0.140 0.485 23 S N -0.869 114.958 115.700 0.212 0.000 2.402 23 S HA -0.323 4.203 4.470 0.094 0.000 0.229 23 S C 1.792 176.059 174.600 -0.556 0.000 1.021 23 S CA 3.043 61.215 58.200 -0.047 0.000 0.974 23 S CB -0.464 62.740 63.200 0.008 0.000 0.800 23 S HN -0.399 7.960 8.310 0.264 0.109 0.484 24 A N 0.817 123.460 122.820 -0.295 0.000 1.874 24 A HA -0.151 3.910 4.320 -0.431 0.000 0.214 24 A C 1.904 179.374 177.584 -0.191 0.000 1.189 24 A CA 2.570 54.442 52.037 -0.274 0.000 0.615 24 A CB -0.632 18.326 19.000 -0.069 0.000 0.830 24 A HN -0.660 7.275 8.150 -0.098 0.157 0.443 25 G N -1.748 106.960 108.800 -0.154 0.000 2.422 25 G HA2 -0.273 3.637 3.960 -0.083 0.000 0.218 25 G HA3 -0.273 3.585 3.960 -0.170 0.000 0.218 25 G C 1.173 175.981 174.900 -0.153 0.000 1.146 25 G CA 2.063 47.078 45.100 -0.142 0.000 0.769 25 G HN 0.563 8.660 8.290 -0.132 0.114 0.547 26 V N 2.984 122.770 119.914 -0.214 0.000 2.343 26 V HA -0.467 3.569 4.120 -0.140 0.000 0.247 26 V C 2.169 178.337 176.094 0.123 0.000 1.051 26 V CA 4.441 66.688 62.300 -0.088 0.000 1.036 26 V CB -0.407 31.404 31.823 -0.021 0.000 0.654 26 V HN 0.011 8.019 8.190 -0.285 0.012 0.451 27 H N -0.652 118.410 119.070 -0.014 0.000 2.422 27 H HA -0.201 4.362 4.556 0.012 0.000 0.298 27 H C 1.695 177.021 175.328 -0.003 0.000 1.098 27 H CA 2.425 58.476 56.048 0.005 0.000 1.315 27 H CB -0.649 29.125 29.762 0.019 0.000 1.382 27 H HN -0.737 7.531 8.280 -0.019 0.000 0.523 28 R N -0.579 119.984 120.500 0.106 0.000 2.055 28 R HA -0.113 4.262 4.340 0.058 0.000 0.226 28 R C 2.360 178.675 176.300 0.026 0.000 1.135 28 R CA 2.336 58.465 56.100 0.048 0.000 0.959 28 R CB 0.269 30.579 30.300 0.016 0.000 0.854 28 R HN -0.678 7.505 8.270 0.070 0.129 0.431 29 L N -1.655 119.570 121.223 0.003 0.000 2.044 29 L HA -0.110 4.229 4.340 -0.003 0.000 0.205 29 L C 2.027 178.905 176.870 0.013 0.000 1.075 29 L CA 2.656 57.493 54.840 -0.006 0.000 0.747 29 L CB -0.196 41.839 42.059 -0.040 0.000 0.903 29 L HN 0.356 8.467 8.230 -0.015 0.110 0.435 30 A N -2.759 120.077 122.820 0.027 0.000 2.216 30 A HA -0.237 4.104 4.320 0.035 0.000 0.214 30 A C 0.594 178.200 177.584 0.037 0.000 1.160 30 A CA 2.158 54.220 52.037 0.041 0.000 0.725 30 A CB -0.932 18.107 19.000 0.066 0.000 0.784 30 A HN 0.420 8.465 8.150 0.026 0.121 0.472 31 N N -2.222 116.499 118.700 0.034 0.000 2.416 31 N HA -0.102 4.650 4.740 0.020 0.000 0.177 31 N C 1.549 177.073 175.510 0.023 0.000 1.036 31 N CA 1.043 54.108 53.050 0.026 0.000 0.901 31 N CB 0.490 38.993 38.487 0.028 0.000 0.976 31 N HN -0.654 7.559 8.380 0.037 0.189 0.444 32 G N -0.723 108.091 108.800 0.022 0.000 2.605 32 G HA2 -0.036 3.935 3.960 0.018 0.000 0.215 32 G HA3 -0.036 3.935 3.960 0.017 0.000 0.215 32 G C -0.285 174.630 174.900 0.025 0.000 1.279 32 G CA 0.362 45.474 45.100 0.020 0.000 0.831 32 G HN -0.405 7.869 8.290 0.022 0.029 0.560 33 G N -0.726 108.091 108.800 0.027 0.000 1.875 33 G HA2 -0.140 3.846 3.960 0.044 0.000 0.218 33 G HA3 -0.140 3.841 3.960 0.036 0.000 0.218 33 G C -0.747 174.173 174.900 0.033 0.000 1.648 33 G CA 0.417 45.538 45.100 0.036 0.000 0.941 33 G HN -0.317 7.988 8.290 0.025 0.000 0.689 34 N N 3.489 122.215 118.700 0.044 0.000 2.409 34 N HA 0.006 4.762 4.740 0.027 0.000 0.174 34 N C 1.401 176.928 175.510 0.029 0.000 1.037 34 N CA 0.116 53.189 53.050 0.039 0.000 0.898 34 N CB 0.199 38.716 38.487 0.050 0.000 1.010 34 N HN 0.486 8.898 8.380 0.054 0.000 0.445 35 G N 0.563 109.402 108.800 0.064 0.000 2.742 35 G HA2 -0.235 3.827 3.960 0.170 0.000 0.255 35 G HA3 -0.235 3.660 3.960 -0.107 0.000 0.255 35 G C -1.241 173.797 174.900 0.229 0.000 1.322 35 G CA 0.117 45.261 45.100 0.072 0.000 0.967 35 G HN -0.158 8.184 8.290 0.086 0.000 0.556 36 F N -0.825 119.202 119.950 0.128 0.000 2.457 36 F HA 0.285 4.866 4.527 0.091 0.000 0.384 36 F C -1.455 174.483 175.800 0.230 0.000 1.464 36 F CA -0.973 57.106 58.000 0.131 0.000 1.060 36 F CB -0.357 38.706 39.000 0.105 0.000 1.699 36 F HN -0.176 7.848 8.300 -0.459 0.000 0.497 37 W N 0.000 121.229 121.300 -0.118 0.000 2.388 37 W HA 0.000 4.662 4.660 0.004 0.000 0.303 37 W CA 0.000 57.292 57.345 -0.088 0.000 1.226 37 W CB 0.000 29.343 29.460 -0.195 0.000 1.126 37 W HN 0.000 8.238 8.180 0.097 0.000 0.535