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 2xg2_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.864 176.870 -0.011 0.000 1.165 9 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 10 L N 4.992 126.208 121.223 -0.012 0.000 2.360 10 L HA 0.392 4.732 4.340 -0.000 0.000 0.276 10 L C 0.166 177.029 176.870 -0.011 0.000 1.121 10 L CA 0.082 54.912 54.840 -0.016 0.000 0.845 10 L CB 1.146 43.193 42.059 -0.020 0.000 1.143 10 L HN 0.447 nan 8.230 nan 0.000 0.452 11 L N 3.263 124.478 121.223 -0.013 0.000 2.319 11 L HA 0.608 4.948 4.340 -0.000 0.000 0.267 11 L C -0.663 176.210 176.870 0.006 0.000 1.011 11 L CA -0.444 54.395 54.840 -0.003 0.000 0.818 11 L CB 2.271 44.324 42.059 -0.010 0.000 1.316 11 L HN 0.603 nan 8.230 nan 0.000 0.432 12 E N 1.602 121.829 120.200 0.044 0.000 2.393 12 E HA 0.482 4.832 4.350 -0.000 0.000 0.273 12 E C -1.458 175.220 176.600 0.130 0.000 0.918 12 E CA -0.296 56.178 56.400 0.123 0.000 0.773 12 E CB 1.932 31.759 29.700 0.212 0.000 1.275 12 E HN 0.481 nan 8.360 nan 0.000 0.451 13 C N 1.494 120.888 119.300 0.156 0.000 2.534 13 C HA 0.523 4.983 4.460 -0.000 0.000 0.309 13 C C 0.072 175.031 174.990 -0.051 0.000 1.072 13 C CA -0.656 58.396 59.018 0.056 0.000 1.441 13 C CB 0.575 28.314 27.740 -0.002 0.000 1.906 13 C HN 0.721 nan 8.230 nan 0.000 0.429 14 T N 0.948 115.340 114.554 -0.269 0.000 2.907 14 T HA 0.093 4.443 4.350 -0.000 0.000 0.298 14 T C 0.739 175.048 174.700 -0.652 0.000 1.017 14 T CA 0.211 61.970 62.100 -0.569 0.000 1.118 14 T CB 0.542 69.132 68.868 -0.462 0.000 0.948 14 T HN 0.811 nan 8.240 nan 0.000 0.531 15 E N 2.545 122.284 120.200 -0.768 0.000 2.528 15 E HA 0.129 4.479 4.350 -0.000 0.000 0.237 15 E C -0.472 175.862 176.600 -0.443 0.000 1.408 15 E CA -0.334 55.510 56.400 -0.926 0.000 1.571 15 E CB -1.285 28.130 29.700 -0.476 0.000 1.395 15 E HN 0.872 nan 8.360 nan 0.000 0.438 16 C N 1.239 120.334 119.300 -0.343 0.000 4.210 16 C HA -0.149 4.311 4.460 -0.000 0.000 0.315 16 C C 0.914 175.823 174.990 -0.135 0.000 1.159 16 C CA 0.728 59.641 59.018 -0.174 0.000 2.254 16 C CB -2.324 25.348 27.740 -0.114 0.000 1.321 16 C HN 0.933 nan 8.230 nan 0.000 0.647 17 K N -0.917 119.401 120.400 -0.137 0.000 3.578 17 K HA -0.264 4.056 4.320 -0.000 0.000 0.270 17 K C 0.870 177.409 176.600 -0.101 0.000 1.003 17 K CA 2.021 58.250 56.287 -0.096 0.000 1.128 17 K CB -0.555 31.909 32.500 -0.061 0.000 1.341 17 K HN 0.905 nan 8.250 nan 0.000 0.499 18 R N 1.356 121.777 120.500 -0.132 0.000 2.523 18 R HA 0.390 4.730 4.340 -0.000 0.000 0.229 18 R C 0.672 176.877 176.300 -0.158 0.000 1.265 18 R CA -0.601 55.434 56.100 -0.108 0.000 1.081 18 R CB 0.092 30.343 30.300 -0.081 0.000 1.540 18 R HN 0.218 nan 8.270 nan 0.000 0.560 19 R N 0.363 120.811 120.500 -0.088 0.000 3.141 19 R HA 0.045 4.385 4.340 -0.000 0.000 0.244 19 R C 0.019 176.234 176.300 -0.141 0.000 1.161 19 R CA -0.489 55.577 56.100 -0.057 0.000 1.091 19 R CB -0.343 29.992 30.300 0.058 0.000 0.957 19 R HN 0.843 nan 8.270 nan 0.000 0.512 20 N N -2.000 116.736 118.700 0.059 0.000 4.597 20 N HA -0.239 4.501 4.740 -0.000 0.000 0.340 20 N C -1.532 173.964 175.510 -0.024 0.000 1.631 20 N CA 1.285 54.436 53.050 0.167 0.000 2.984 20 N CB -0.014 38.587 38.487 0.191 0.000 0.381 20 N HN 0.565 nan 8.380 nan 0.000 0.849 21 Y N 0.008 120.385 120.300 0.128 0.000 3.276 21 Y HA 0.732 5.282 4.550 -0.000 0.000 0.261 21 Y C 1.012 176.950 175.900 0.065 0.000 2.199 21 Y CA 0.488 58.643 58.100 0.092 0.000 0.968 21 Y CB -0.153 38.322 38.460 0.025 0.000 1.755 21 Y HN 0.694 nan 8.280 nan 0.000 0.487 22 A N -1.253 121.647 122.820 0.133 0.000 2.431 22 A HA 0.304 4.624 4.320 -0.000 0.000 0.149 22 A C 0.097 177.621 177.584 -0.101 0.000 1.903 22 A CA 0.419 52.382 52.037 -0.123 0.000 1.329 22 A CB -1.180 17.365 19.000 -0.758 0.000 1.467 22 A HN 1.474 nan 8.150 nan 0.000 0.352 23 T N -0.446 114.089 114.554 -0.032 0.000 0.582 23 T HA -0.095 4.255 4.350 -0.000 0.000 0.769 23 T C -0.204 174.455 174.700 -0.068 0.000 0.992 23 T CA 1.385 63.465 62.100 -0.033 0.000 4.053 23 T CB -0.775 68.073 68.868 -0.034 0.000 2.289 23 T HN 0.691 nan 8.240 nan 0.000 0.395 24 E N 2.596 122.762 120.200 -0.056 0.000 3.846 24 E HA 0.647 4.997 4.350 -0.000 0.000 0.262 24 E C 0.129 176.707 176.600 -0.036 0.000 0.786 24 E CA -0.755 55.610 56.400 -0.058 0.000 1.620 24 E CB 0.777 30.438 29.700 -0.066 0.000 1.928 24 E HN 0.846 nan 8.360 nan 0.000 0.410 25 K N 1.220 121.602 120.400 -0.030 0.000 2.690 25 K HA 0.238 4.558 4.320 -0.000 0.000 0.305 25 K C -1.137 175.453 176.600 -0.016 0.000 1.200 25 K CA -0.176 56.099 56.287 -0.021 0.000 1.071 25 K CB 0.251 32.739 32.500 -0.020 0.000 1.366 25 K HN 0.160 nan 8.250 nan 0.000 0.513 26 N N 1.432 120.124 118.700 -0.012 0.000 2.332 26 N HA 0.334 5.074 4.740 -0.000 0.000 0.282 26 N C 0.018 175.524 175.510 -0.007 0.000 1.288 26 N CA -0.277 52.768 53.050 -0.009 0.000 0.949 26 N CB 0.423 38.907 38.487 -0.006 0.000 1.108 26 N HN 0.429 nan 8.380 nan 0.000 0.542 27 K N 0.221 120.618 120.400 -0.005 0.000 2.609 27 K HA 0.263 4.583 4.320 -0.000 0.000 0.195 27 K C 0.277 176.875 176.600 -0.003 0.000 1.144 27 K CA -0.200 56.084 56.287 -0.005 0.000 1.084 27 K CB 0.608 33.106 32.500 -0.004 0.000 0.877 27 K HN 0.481 nan 8.250 nan 0.000 0.540 28 R N 0.855 121.354 120.500 -0.003 0.000 3.713 28 R HA -0.387 3.953 4.340 -0.000 0.000 0.478 28 R C 1.289 177.588 176.300 -0.001 0.000 0.252 28 R CA 2.404 58.503 56.100 -0.002 0.000 1.389 28 R CB -1.346 28.952 30.300 -0.002 0.000 0.850 28 R HN 0.155 nan 8.270 nan 0.000 0.566 29 N N 0.219 118.918 118.700 -0.001 0.000 2.064 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.200 29 N C 0.857 176.366 175.510 -0.001 0.000 1.028 29 N CA 2.141 55.190 53.050 -0.001 0.000 0.880 29 N CB -0.570 37.916 38.487 -0.001 0.000 1.062 29 N HN 0.686 nan 8.380 nan 0.000 0.454 30 T N -1.700 112.853 114.554 -0.001 0.000 2.766 30 T HA 0.239 4.589 4.350 -0.000 0.000 0.295 30 T C -2.541 172.159 174.700 -0.001 0.000 1.024 30 T CA -1.638 60.462 62.100 -0.001 0.000 1.018 30 T CB 0.512 69.379 68.868 -0.001 0.000 1.002 30 T HN -0.083 nan 8.240 nan 0.000 0.532 31 P HA -0.058 nan 4.420 nan 0.000 0.158 31 P C -0.791 176.509 177.300 -0.000 0.000 0.792 31 P CA 1.034 64.134 63.100 0.000 0.000 1.125 31 P CB -0.640 31.060 31.700 0.000 0.000 1.321 32 N N 2.078 120.778 118.700 0.000 0.000 2.431 32 N HA 0.568 5.308 4.740 -0.000 0.000 0.275 32 N C -1.754 173.756 175.510 0.001 0.000 1.091 32 N CA -0.729 52.321 53.050 0.000 0.000 0.922 32 N CB 1.215 39.701 38.487 -0.001 0.000 1.666 32 N HN -0.193 nan 8.380 nan 0.000 0.484 33 K N 4.053 124.453 120.400 0.001 0.000 2.581 33 K HA 0.244 4.564 4.320 -0.000 0.000 0.298 33 K C -1.489 175.113 176.600 0.003 0.000 1.171 33 K CA -0.313 55.975 56.287 0.002 0.000 1.106 33 K CB -0.371 32.130 32.500 0.002 0.000 1.413 33 K HN 0.827 nan 8.250 nan 0.000 0.436 34 L N 0.656 121.881 121.223 0.003 0.000 0.588 34 L HA -0.264 4.076 4.340 -0.000 0.000 0.356 34 L C -0.267 176.606 176.870 0.004 0.000 0.998 34 L CA 0.711 55.553 54.840 0.004 0.000 1.223 34 L CB -0.425 41.636 42.059 0.004 0.000 0.010 34 L HN 0.769 nan 8.230 nan 0.000 0.092 35 E N 2.932 123.135 120.200 0.006 0.000 2.409 35 E HA 0.622 4.972 4.350 -0.000 0.000 0.259 35 E C -1.243 175.364 176.600 0.012 0.000 0.932 35 E CA -0.621 55.783 56.400 0.006 0.000 0.809 35 E CB 1.234 30.936 29.700 0.004 0.000 1.341 35 E HN 0.496 nan 8.360 nan 0.000 0.405 36 L N 1.827 123.059 121.223 0.015 0.000 2.356 36 L HA 0.957 5.297 4.340 -0.000 0.000 0.277 36 L C -0.733 176.154 176.870 0.028 0.000 0.996 36 L CA -1.061 53.794 54.840 0.025 0.000 0.822 36 L CB 1.831 43.903 42.059 0.022 0.000 1.256 36 L HN 0.358 nan 8.230 nan 0.000 0.413 37 R N 2.306 122.831 120.500 0.042 0.000 3.262 37 R HA 0.247 4.587 4.340 -0.000 0.000 0.270 37 R C -1.425 174.902 176.300 0.044 0.000 1.147 37 R CA -0.467 55.655 56.100 0.036 0.000 1.189 37 R CB 1.267 31.576 30.300 0.015 0.000 1.271 37 R HN 0.756 nan 8.270 nan 0.000 0.447 38 K N 2.698 123.128 120.400 0.051 0.000 2.524 38 K HA 0.045 4.365 4.320 -0.000 0.000 0.279 38 K C -0.752 175.849 176.600 0.001 0.000 0.993 38 K CA 0.721 57.029 56.287 0.035 0.000 1.030 38 K CB 0.335 32.901 32.500 0.110 0.000 0.891 38 K HN 0.507 nan 8.250 nan 0.000 0.488 39 Y N 1.684 121.729 120.300 -0.424 0.000 2.519 39 Y HA 0.164 4.714 4.550 -0.000 0.000 0.336 39 Y C -0.987 174.525 175.900 -0.646 0.000 1.089 39 Y CA -1.358 56.444 58.100 -0.496 0.000 1.025 39 Y CB 1.085 39.159 38.460 -0.644 0.000 1.318 39 Y HN 0.746 nan 8.280 nan 0.000 0.452 40 C N 9.728 128.546 119.300 -0.804 0.000 2.566 40 C HA 0.583 5.043 4.460 -0.000 0.000 0.393 40 C C -2.327 172.332 174.990 -0.551 0.000 1.309 40 C CA -1.186 57.563 59.018 -0.448 0.000 1.801 40 C CB -0.660 26.965 27.740 -0.192 0.000 2.493 40 C HN 0.614 nan 8.230 nan 0.000 0.575 41 P HA 0.173 nan 4.420 nan 0.000 0.287 41 P C 0.370 177.831 177.300 0.269 0.000 1.279 41 P CA -0.601 62.560 63.100 0.102 0.000 0.867 41 P CB 0.936 32.782 31.700 0.243 0.000 1.127 42 W N 0.912 122.234 121.300 0.036 0.000 2.467 42 W HA -0.033 4.627 4.660 -0.000 0.000 0.275 42 W C 0.908 177.447 176.519 0.034 0.000 1.239 42 W CA -0.173 57.190 57.345 0.030 0.000 1.266 42 W CB 0.264 29.751 29.460 0.046 0.000 1.112 42 W HN 0.252 nan 8.180 nan 0.000 0.576 43 C N 4.068 123.522 119.300 0.258 0.000 2.758 43 C HA 0.126 4.586 4.460 -0.000 0.000 0.384 43 C C 1.565 176.608 174.990 0.088 0.000 1.197 43 C CA 0.334 59.422 59.018 0.118 0.000 1.337 43 C CB -1.725 26.075 27.740 0.101 0.000 1.996 43 C HN 0.604 nan 8.230 nan 0.000 0.579 44 R N 1.445 121.959 120.500 0.023 0.000 4.002 44 R HA -0.182 4.158 4.340 -0.000 0.000 0.443 44 R C 0.410 176.744 176.300 0.057 0.000 0.770 44 R CA 2.064 58.171 56.100 0.011 0.000 1.648 44 R CB -1.351 28.962 30.300 0.022 0.000 2.287 44 R HN 0.900 nan 8.270 nan 0.000 0.454 45 K N -0.471 120.008 120.400 0.131 0.000 5.707 45 K HA -0.156 4.164 4.320 -0.000 0.000 0.660 45 K C 0.524 177.225 176.600 0.169 0.000 1.386 45 K CA 1.044 57.437 56.287 0.175 0.000 1.556 45 K CB -1.845 30.741 32.500 0.143 0.000 1.957 45 K HN 0.758 nan 8.250 nan 0.000 0.357 46 H N 1.603 120.697 119.070 0.041 0.000 1.586 46 H HA -0.010 4.546 4.556 -0.000 0.000 0.278 46 H C 0.796 176.131 175.328 0.012 0.000 1.930 46 H CA 2.234 58.300 56.048 0.031 0.000 1.297 46 H CB -0.173 29.617 29.762 0.048 0.000 1.732 46 H HN 1.078 nan 8.280 nan 0.000 0.462 47 T N -3.883 110.719 114.554 0.079 0.000 5.207 47 T HA -0.127 4.223 4.350 -0.000 0.000 0.272 47 T C 0.810 175.643 174.700 0.222 0.000 2.060 47 T CA 0.877 63.066 62.100 0.149 0.000 3.567 47 T CB -2.676 66.198 68.868 0.009 0.000 0.850 47 T HN 0.856 nan 8.240 nan 0.000 1.096 48 V N -2.725 117.292 119.914 0.172 0.000 3.406 48 V HA 0.338 4.458 4.120 -0.000 0.000 0.263 48 V C 0.839 177.054 176.094 0.202 0.000 1.172 48 V CA 0.894 63.275 62.300 0.135 0.000 1.140 48 V CB -1.305 30.566 31.823 0.080 0.000 0.784 48 V HN 0.943 nan 8.190 nan 0.000 0.467 49 H N 0.820 119.868 119.070 -0.036 0.000 3.389 49 H HA -0.061 4.495 4.556 -0.000 0.000 0.278 49 H C 0.465 175.768 175.328 -0.042 0.000 0.746 49 H CA 0.692 56.714 56.048 -0.043 0.000 0.842 49 H CB -0.354 29.394 29.762 -0.024 0.000 1.442 49 H HN 0.472 nan 8.280 nan 0.000 0.303 50 R N 2.215 122.712 120.500 -0.006 0.000 2.541 50 R HA 0.339 4.679 4.340 -0.000 0.000 0.254 50 R C 0.905 177.200 176.300 -0.008 0.000 1.130 50 R CA -0.477 55.619 56.100 -0.007 0.000 1.152 50 R CB 0.669 30.952 30.300 -0.029 0.000 1.222 50 R HN 0.836 nan 8.270 nan 0.000 0.579 51 E N -0.473 119.728 120.200 0.002 0.000 2.292 51 E HA 0.531 4.881 4.350 -0.000 0.000 0.258 51 E C -0.617 175.999 176.600 0.027 0.000 1.115 51 E CA -0.851 55.559 56.400 0.017 0.000 0.929 51 E CB 1.051 30.760 29.700 0.016 0.000 1.161 51 E HN 0.117 nan 8.360 nan 0.000 0.453 52 V N -1.192 118.760 119.914 0.063 0.000 3.076 52 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 52 V C -0.400 175.733 176.094 0.066 0.000 1.346 52 V CA -0.270 62.082 62.300 0.087 0.000 1.056 52 V CB 1.122 33.066 31.823 0.201 0.000 1.093 52 V HN 1.157 nan 8.190 nan 0.000 0.468 53 K N 0.000 120.435 120.400 0.059 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543