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 2kio_1_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 4.737 4.740 -0.005 0.000 0.220 1 N C 0.000 175.506 175.510 -0.006 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 2 E N 0.196 120.393 120.200 -0.006 0.000 1.954 2 E HA -0.210 4.137 4.350 -0.006 0.000 0.272 2 E C -0.980 175.615 176.600 -0.008 0.000 1.170 2 E CA 0.288 56.684 56.400 -0.006 0.000 1.101 2 E CB -1.670 28.027 29.700 -0.005 0.000 1.076 2 E HN 0.190 8.548 8.360 -0.005 0.000 0.449 3 L N 0.141 121.358 121.223 -0.010 0.000 2.450 3 L HA -0.256 4.076 4.340 -0.013 0.000 0.225 3 L C 0.203 177.064 176.870 -0.015 0.000 1.145 3 L CA 1.656 56.488 54.840 -0.013 0.000 0.801 3 L CB 0.346 42.396 42.059 -0.015 0.000 0.924 3 L HN -0.020 8.178 8.230 -0.009 0.027 0.447 4 D N -4.011 116.382 120.400 -0.012 0.000 2.982 4 D HA -0.093 4.537 4.640 -0.017 0.000 0.238 4 D C 0.508 176.801 176.300 -0.011 0.000 1.168 4 D CA 0.105 54.097 54.000 -0.013 0.000 0.947 4 D CB -1.959 38.835 40.800 -0.009 0.000 1.147 4 D HN -0.048 8.225 8.370 -0.010 0.091 0.450 5 V N -1.278 118.629 119.914 -0.012 0.000 2.453 5 V HA -0.059 4.056 4.120 -0.008 0.000 0.247 5 V C -0.451 175.637 176.094 -0.011 0.000 1.048 5 V CA 1.434 63.728 62.300 -0.010 0.000 1.049 5 V CB -1.573 30.244 31.823 -0.010 0.000 0.672 5 V HN -0.215 7.873 8.190 -0.014 0.093 0.457 6 P HA -0.065 4.347 4.420 -0.014 0.000 0.256 6 P C -0.446 176.847 177.300 -0.012 0.000 1.173 6 P CA 0.897 63.987 63.100 -0.016 0.000 0.768 6 P CB 0.393 32.078 31.700 -0.024 0.000 0.758 7 E N 6.975 127.170 120.200 -0.008 0.000 2.048 7 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 7 E C 1.687 178.285 176.600 -0.003 0.000 0.956 7 E CA 2.411 58.809 56.400 -0.004 0.000 0.846 7 E CB -0.067 29.632 29.700 -0.002 0.000 0.827 7 E HN 0.350 8.706 8.360 -0.008 0.000 0.466 8 Q N -0.812 118.986 119.800 -0.003 0.000 2.449 8 Q HA -0.240 4.102 4.340 0.003 0.000 0.214 8 Q C 2.178 178.175 176.000 -0.005 0.000 0.986 8 Q CA 2.651 58.453 55.803 -0.001 0.000 0.893 8 Q CB -0.463 28.275 28.738 -0.001 0.000 0.940 8 Q HN 0.357 8.626 8.270 -0.003 0.000 0.477 9 V N 0.122 120.028 119.914 -0.013 0.000 2.249 9 V HA -0.306 3.795 4.120 -0.033 0.000 0.239 9 V C 1.415 177.499 176.094 -0.017 0.000 1.038 9 V CA 3.983 66.268 62.300 -0.026 0.000 1.005 9 V CB -0.295 31.507 31.823 -0.036 0.000 0.646 9 V HN -0.392 7.769 8.190 -0.012 0.022 0.455 10 D N -0.432 119.962 120.400 -0.011 0.000 2.157 10 D HA -0.430 4.211 4.640 0.001 0.000 0.191 10 D C 2.148 178.457 176.300 0.014 0.000 1.004 10 D CA 3.644 57.645 54.000 0.001 0.000 0.854 10 D CB -0.188 40.614 40.800 0.002 0.000 0.936 10 D HN -0.718 7.645 8.370 -0.013 0.000 0.446 11 K N -1.313 119.095 120.400 0.013 0.000 2.002 11 K HA -0.253 4.081 4.320 0.025 0.000 0.209 11 K C 2.698 179.318 176.600 0.033 0.000 1.048 11 K CA 2.909 59.210 56.287 0.022 0.000 0.930 11 K CB -0.236 32.274 32.500 0.017 0.000 0.714 11 K HN -0.247 8.005 8.250 0.007 0.002 0.438 12 L N -0.394 120.845 121.223 0.027 0.000 1.970 12 L HA -0.395 3.978 4.340 0.054 0.000 0.212 12 L C 2.111 179.025 176.870 0.074 0.000 1.071 12 L CA 3.240 58.105 54.840 0.042 0.000 0.751 12 L CB -0.651 41.416 42.059 0.012 0.000 0.889 12 L HN -0.547 7.519 8.230 0.014 0.172 0.432 13 I N -2.064 118.535 120.570 0.048 0.000 2.091 13 I HA -0.704 3.556 4.170 0.151 0.000 0.239 13 I C 2.991 179.180 176.117 0.119 0.000 1.061 13 I CA 4.096 65.451 61.300 0.092 0.000 1.317 13 I CB -0.556 37.465 38.000 0.034 0.000 1.031 13 I HN 0.676 8.766 8.210 0.011 0.127 0.401 14 Q N -1.368 118.477 119.800 0.075 0.000 2.248 14 Q HA -0.362 4.019 4.340 0.069 0.000 0.208 14 Q C 2.458 178.503 176.000 0.075 0.000 0.984 14 Q CA 3.025 58.868 55.803 0.067 0.000 0.875 14 Q CB -0.315 28.449 28.738 0.044 0.000 0.910 14 Q HN 0.497 8.676 8.270 0.054 0.123 0.433 15 Q N -3.684 116.166 119.800 0.084 0.000 2.319 15 Q HA 0.117 4.499 4.340 0.070 0.000 0.202 15 Q C 0.675 176.748 176.000 0.122 0.000 0.896 15 Q CA 0.339 56.193 55.803 0.085 0.000 0.942 15 Q CB 0.564 29.343 28.738 0.070 0.000 1.083 15 Q HN 0.016 8.074 8.270 0.082 0.261 0.510 16 A N 0.674 123.601 122.820 0.180 0.000 2.168 16 A HA -0.188 4.301 4.320 0.282 0.000 0.215 16 A C 0.892 178.569 177.584 0.156 0.000 1.152 16 A CA 2.033 54.239 52.037 0.281 0.000 0.716 16 A CB -0.626 18.723 19.000 0.583 0.000 0.794 16 A HN 0.583 8.598 8.150 0.174 0.239 0.465 17 T N -2.336 112.280 114.554 0.103 0.000 2.869 17 T HA -0.371 4.094 4.350 0.018 -0.104 0.270 17 T C 1.682 176.394 174.700 0.020 0.000 1.082 17 T CA 3.048 65.172 62.100 0.041 0.000 1.123 17 T CB -0.986 67.905 68.868 0.038 0.000 0.856 17 T HN 0.068 8.314 8.240 0.111 0.061 0.499 18 S N 1.963 117.692 115.700 0.048 0.000 2.357 18 S HA 0.000 4.491 4.470 0.034 0.000 0.209 18 S C 1.349 175.974 174.600 0.042 0.000 1.023 18 S CA 2.725 60.953 58.200 0.048 0.000 0.933 18 S CB 0.057 63.298 63.200 0.068 0.000 0.897 18 S HN -0.772 7.522 8.310 0.076 0.062 0.529 19 I N 2.480 123.099 120.570 0.080 0.000 2.367 19 I HA -0.587 3.642 4.170 0.098 0.000 0.256 19 I C 1.694 177.762 176.117 -0.082 0.000 1.132 19 I CA 4.074 65.423 61.300 0.082 0.000 1.397 19 I CB -0.305 37.835 38.000 0.233 0.000 1.074 19 I HN -0.053 8.224 8.210 0.111 0.000 0.435 20 E N -0.695 119.399 120.200 -0.178 0.000 2.051 20 E HA -0.220 3.858 4.350 -0.590 -0.082 0.189 20 E C 2.431 178.920 176.600 -0.187 0.000 0.979 20 E CA 2.781 58.962 56.400 -0.366 0.000 0.803 20 E CB -0.113 29.356 29.700 -0.385 0.000 0.761 20 E HN 0.143 8.409 8.360 -0.077 0.048 0.451 21 R N -0.884 119.556 120.500 -0.100 0.000 2.152 21 R HA -0.243 4.045 4.340 -0.087 0.000 0.232 21 R C 2.874 179.152 176.300 -0.037 0.000 1.117 21 R CA 2.348 58.411 56.100 -0.063 0.000 0.981 21 R CB -0.584 29.698 30.300 -0.030 0.000 0.870 21 R HN -0.151 7.987 8.270 -0.078 0.085 0.451 22 L N -0.739 120.497 121.223 0.021 0.000 1.961 22 L HA -0.323 4.122 4.340 0.176 0.000 0.209 22 L C 1.780 178.726 176.870 0.126 0.000 1.075 22 L CA 4.037 58.972 54.840 0.158 0.000 0.749 22 L CB -0.578 41.612 42.059 0.218 0.000 0.890 22 L HN 0.267 8.385 8.230 0.015 0.122 0.433 23 c N -2.800 115.842 118.600 0.069 0.000 2.386 23 c HA -0.399 4.273 4.570 0.139 -0.018 0.279 23 c C 2.291 176.406 174.090 0.042 0.000 1.208 23 c CA 2.132 58.505 56.329 0.073 0.000 1.747 23 c CB -1.822 40.700 42.510 0.020 0.000 2.046 23 c HN -0.387 7.858 8.230 0.024 0.000 0.453 24 Q N -0.069 119.712 119.800 -0.032 0.000 2.242 24 Q HA -0.386 3.940 4.340 -0.023 0.000 0.211 24 Q C 1.456 177.460 176.000 0.007 0.000 0.992 24 Q CA 2.500 58.281 55.803 -0.036 0.000 0.889 24 Q CB -0.777 27.905 28.738 -0.094 0.000 0.913 24 Q HN -0.158 8.056 8.270 -0.093 0.000 0.422 25 H N -2.302 116.670 119.070 -0.162 0.000 2.300 25 H HA -0.098 4.342 4.556 -0.193 0.000 0.322 25 H C 1.401 176.599 175.328 -0.218 0.000 1.088 25 H CA 0.755 56.643 56.048 -0.266 0.000 1.532 25 H CB 1.363 30.826 29.762 -0.499 0.000 1.488 25 H HN -0.567 7.589 8.280 0.014 0.133 0.607 26 Y N -2.411 117.891 120.300 0.003 0.000 2.060 26 Y HA -0.272 4.178 4.550 -0.168 0.000 0.276 26 Y C 0.935 176.834 175.900 -0.000 0.000 1.127 26 Y CA 2.690 60.736 58.100 -0.090 0.000 1.104 26 Y CB 0.000 38.396 38.460 -0.108 0.000 0.983 26 Y HN 0.274 8.213 8.280 -0.427 0.085 0.483 27 I N -3.178 117.515 120.570 0.206 0.000 3.284 27 I HA -0.034 4.203 4.170 0.111 0.000 0.231 27 I C 0.220 176.418 176.117 0.136 0.000 1.041 27 I CA -0.073 61.311 61.300 0.140 0.000 1.478 27 I CB 0.861 38.943 38.000 0.137 0.000 1.340 27 I HN -0.707 7.652 8.210 0.249 0.000 0.449 28 G N -1.648 107.245 108.800 0.156 0.000 2.245 28 G HA2 -0.141 3.927 3.960 0.080 0.000 0.116 28 G HA3 -0.141 3.898 3.960 0.133 0.000 0.116 28 G C -0.775 174.282 174.900 0.261 0.000 1.054 28 G CA -0.739 44.447 45.100 0.145 0.000 0.728 28 G HN -0.104 8.271 8.290 0.166 0.015 0.483 29 W N -0.592 120.715 121.300 0.011 0.000 2.533 29 W HA 0.249 4.939 4.660 0.049 0.000 0.291 29 W C -1.439 175.114 176.519 0.058 0.000 1.013 29 W CA -1.113 56.258 57.345 0.044 0.000 1.436 29 W CB 0.541 30.036 29.460 0.059 0.000 1.291 29 W HN -0.503 7.836 8.180 0.265 0.000 0.396 30 c N 7.003 125.555 118.600 -0.079 0.000 3.495 30 c HA 0.361 5.066 4.570 0.226 0.000 0.201 30 c C -0.514 173.657 174.090 0.136 0.000 1.408 30 c CA -1.883 54.410 56.329 -0.060 0.000 1.367 30 c CB -0.176 41.948 42.510 -0.644 0.000 1.845 30 c HN 0.282 8.424 8.230 -0.147 0.000 0.500 31 P HA 0.127 4.575 4.420 0.047 0.000 0.234 31 P C -0.410 177.076 177.300 0.310 0.000 1.175 31 P CA 1.215 64.366 63.100 0.084 0.000 0.801 31 P CB 0.282 31.826 31.700 -0.260 0.000 0.891 32 F N -3.344 116.719 119.950 0.189 0.000 2.481 32 F HA -0.177 4.283 4.527 -0.111 0.000 0.297 32 F C 0.222 175.911 175.800 -0.185 0.000 1.095 32 F CA 1.078 59.017 58.000 -0.101 0.000 1.465 32 F CB -0.476 38.306 39.000 -0.363 0.000 1.098 32 F HN -0.081 8.735 8.300 0.861 0.000 0.585 33 W N 0.000 121.344 121.300 0.073 0.000 2.388 33 W HA 0.000 4.683 4.660 0.039 0.000 0.303 33 W CA 0.000 57.360 57.345 0.025 0.000 1.226 33 W CB 0.000 29.472 29.460 0.020 0.000 1.126 33 W HN 0.000 8.619 8.180 0.916 0.110 0.535