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 2xg0_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 5.009 126.225 121.223 -0.012 0.000 2.360 10 L HA 0.391 4.731 4.340 -0.000 0.000 0.276 10 L C 0.169 177.032 176.870 -0.012 0.000 1.121 10 L CA 0.074 54.905 54.840 -0.016 0.000 0.845 10 L CB 1.134 43.181 42.059 -0.020 0.000 1.143 10 L HN 0.445 nan 8.230 nan 0.000 0.452 11 L N 3.286 124.501 121.223 -0.013 0.000 2.319 11 L HA 0.610 4.950 4.340 -0.000 0.000 0.267 11 L C -0.661 176.213 176.870 0.005 0.000 1.011 11 L CA -0.442 54.395 54.840 -0.003 0.000 0.818 11 L CB 2.268 44.321 42.059 -0.010 0.000 1.316 11 L HN 0.601 nan 8.230 nan 0.000 0.432 12 E N 1.575 121.802 120.200 0.044 0.000 2.393 12 E HA 0.479 4.829 4.350 -0.000 0.000 0.273 12 E C -1.460 175.218 176.600 0.130 0.000 0.918 12 E CA -0.296 56.178 56.400 0.123 0.000 0.773 12 E CB 1.929 31.755 29.700 0.211 0.000 1.275 12 E HN 0.481 nan 8.360 nan 0.000 0.451 13 C N 1.510 120.904 119.300 0.157 0.000 2.534 13 C HA 0.523 4.983 4.460 -0.000 0.000 0.309 13 C C 0.071 175.033 174.990 -0.046 0.000 1.072 13 C CA -0.651 58.402 59.018 0.058 0.000 1.441 13 C CB 0.572 28.312 27.740 -0.001 0.000 1.906 13 C HN 0.721 nan 8.230 nan 0.000 0.429 14 T N 0.978 115.371 114.554 -0.268 0.000 2.907 14 T HA 0.091 4.441 4.350 -0.000 0.000 0.298 14 T C 0.737 175.043 174.700 -0.657 0.000 1.017 14 T CA 0.211 61.968 62.100 -0.571 0.000 1.118 14 T CB 0.535 69.123 68.868 -0.466 0.000 0.948 14 T HN 0.812 nan 8.240 nan 0.000 0.531 15 E N 2.622 122.354 120.200 -0.779 0.000 2.528 15 E HA 0.127 4.477 4.350 -0.000 0.000 0.237 15 E C -0.475 175.857 176.600 -0.447 0.000 1.408 15 E CA -0.339 55.495 56.400 -0.944 0.000 1.571 15 E CB -1.301 28.109 29.700 -0.483 0.000 1.395 15 E HN 0.874 nan 8.360 nan 0.000 0.438 16 C N 1.273 120.366 119.300 -0.345 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 -0.136 0.000 1.159 16 C CA 0.728 59.641 59.018 -0.175 0.000 2.254 16 C CB -2.330 25.341 27.740 -0.114 0.000 1.321 16 C HN 0.937 nan 8.230 nan 0.000 0.647 17 K N -0.907 119.410 120.400 -0.138 0.000 3.578 17 K HA -0.266 4.054 4.320 -0.000 0.000 0.270 17 K C 0.875 177.414 176.600 -0.102 0.000 1.003 17 K CA 2.030 58.259 56.287 -0.097 0.000 1.128 17 K CB -0.552 31.912 32.500 -0.061 0.000 1.341 17 K HN 0.906 nan 8.250 nan 0.000 0.499 18 R N 1.352 121.773 120.500 -0.133 0.000 2.523 18 R HA 0.389 4.729 4.340 -0.000 0.000 0.229 18 R C 0.674 176.879 176.300 -0.158 0.000 1.265 18 R CA -0.601 55.434 56.100 -0.109 0.000 1.081 18 R CB 0.090 30.341 30.300 -0.082 0.000 1.540 18 R HN 0.218 nan 8.270 nan 0.000 0.560 19 R N 0.365 120.812 120.500 -0.088 0.000 3.141 19 R HA 0.045 4.385 4.340 -0.000 0.000 0.244 19 R C 0.023 176.238 176.300 -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 0.059 0.000 0.957 19 R HN 0.843 nan 8.270 nan 0.000 0.512 20 N N -2.012 116.725 118.700 0.062 0.000 4.597 20 N HA -0.239 4.501 4.740 -0.000 0.000 0.340 20 N C -1.531 173.969 175.510 -0.017 0.000 1.631 20 N CA 1.289 54.442 53.050 0.173 0.000 2.984 20 N CB -0.016 38.587 38.487 0.193 0.000 0.381 20 N HN 0.565 nan 8.380 nan 0.000 0.849 21 Y N -0.034 120.343 120.300 0.129 0.000 3.276 21 Y HA 0.731 5.281 4.550 -0.000 0.000 0.261 21 Y C 1.002 176.940 175.900 0.064 0.000 2.199 21 Y CA 0.476 58.632 58.100 0.092 0.000 0.968 21 Y CB -0.144 38.331 38.460 0.025 0.000 1.755 21 Y HN 0.694 nan 8.280 nan 0.000 0.487 22 A N -1.241 121.657 122.820 0.131 0.000 2.431 22 A HA 0.307 4.627 4.320 -0.000 0.000 0.149 22 A C 0.097 177.618 177.584 -0.104 0.000 1.903 22 A CA 0.420 52.381 52.037 -0.127 0.000 1.329 22 A CB -1.174 17.367 19.000 -0.764 0.000 1.467 22 A HN 1.479 nan 8.150 nan 0.000 0.352 23 T N -0.456 114.078 114.554 -0.034 0.000 0.582 23 T HA -0.095 4.255 4.350 -0.000 0.000 0.769 23 T C -0.203 174.455 174.700 -0.069 0.000 0.992 23 T CA 1.388 63.467 62.100 -0.035 0.000 4.053 23 T CB -0.765 68.082 68.868 -0.036 0.000 2.289 23 T HN 0.688 nan 8.240 nan 0.000 0.395 24 E N 2.602 122.768 120.200 -0.057 0.000 3.846 24 E HA 0.648 4.998 4.350 -0.000 0.000 0.262 24 E C 0.122 176.700 176.600 -0.036 0.000 0.786 24 E CA -0.756 55.610 56.400 -0.058 0.000 1.620 24 E CB 0.782 30.442 29.700 -0.066 0.000 1.928 24 E HN 0.848 nan 8.360 nan 0.000 0.410 25 K N 1.221 121.603 120.400 -0.030 0.000 2.690 25 K HA 0.238 4.558 4.320 -0.000 0.000 0.305 25 K C -1.149 175.441 176.600 -0.016 0.000 1.200 25 K CA -0.176 56.099 56.287 -0.021 0.000 1.071 25 K CB 0.253 32.741 32.500 -0.020 0.000 1.366 25 K HN 0.161 nan 8.250 nan 0.000 0.513 26 N N 1.432 120.125 118.700 -0.012 0.000 2.381 26 N HA 0.336 5.076 4.740 -0.000 0.000 0.289 26 N C 0.026 175.532 175.510 -0.007 0.000 1.288 26 N CA -0.288 52.757 53.050 -0.009 0.000 0.960 26 N CB 0.430 38.914 38.487 -0.006 0.000 1.116 26 N HN 0.430 nan 8.380 nan 0.000 0.557 27 K N 0.233 120.630 120.400 -0.005 0.000 2.609 27 K HA 0.265 4.585 4.320 -0.000 0.000 0.195 27 K C 0.279 176.877 176.600 -0.003 0.000 1.144 27 K CA -0.201 56.083 56.287 -0.005 0.000 1.084 27 K CB 0.618 33.116 32.500 -0.004 0.000 0.877 27 K HN 0.482 nan 8.250 nan 0.000 0.540 28 R N 0.846 121.345 120.500 -0.003 0.000 3.713 28 R HA -0.387 3.953 4.340 -0.000 0.000 0.478 28 R C 1.288 177.588 176.300 -0.001 0.000 0.252 28 R CA 2.398 58.497 56.100 -0.002 0.000 1.389 28 R CB -1.351 28.948 30.300 -0.002 0.000 0.850 28 R HN 0.154 nan 8.270 nan 0.000 0.566 29 N N 0.222 118.921 118.700 -0.002 0.000 2.064 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.200 29 N C 0.850 176.360 175.510 -0.001 0.000 1.028 29 N CA 2.141 55.191 53.050 -0.001 0.000 0.880 29 N CB -0.562 37.924 38.487 -0.001 0.000 1.062 29 N HN 0.686 nan 8.380 nan 0.000 0.454 30 T N -1.702 112.851 114.554 -0.001 0.000 2.766 30 T HA 0.239 4.589 4.350 -0.000 0.000 0.295 30 T C -2.539 172.160 174.700 -0.001 0.000 1.024 30 T CA -1.642 60.458 62.100 -0.001 0.000 1.018 30 T CB 0.522 69.389 68.868 -0.001 0.000 1.002 30 T HN -0.084 nan 8.240 nan 0.000 0.532 31 P HA -0.059 nan 4.420 nan 0.000 0.158 31 P C -0.795 176.505 177.300 -0.000 0.000 0.792 31 P CA 1.031 64.132 63.100 0.000 0.000 1.125 31 P CB -0.644 31.056 31.700 0.000 0.000 1.321 32 N N 2.067 120.767 118.700 0.000 0.000 2.431 32 N HA 0.567 5.307 4.740 -0.000 0.000 0.275 32 N C -1.745 173.765 175.510 0.001 0.000 1.091 32 N CA -0.728 52.322 53.050 0.000 0.000 0.922 32 N CB 1.213 39.700 38.487 -0.001 0.000 1.666 32 N HN -0.196 nan 8.380 nan 0.000 0.484 33 K N 4.065 124.466 120.400 0.001 0.000 2.479 33 K HA 0.242 4.562 4.320 -0.000 0.000 0.320 33 K C -1.498 175.104 176.600 0.003 0.000 1.255 33 K CA -0.313 55.975 56.287 0.002 0.000 1.151 33 K CB -0.381 32.120 32.500 0.002 0.000 1.421 33 K HN 0.827 nan 8.250 nan 0.000 0.448 34 L N 0.664 121.889 121.223 0.003 0.000 0.590 34 L HA -0.263 4.077 4.340 -0.000 0.000 0.356 34 L C -0.267 176.605 176.870 0.004 0.000 1.004 34 L CA 0.706 55.549 54.840 0.004 0.000 1.223 34 L CB -0.422 41.639 42.059 0.004 0.000 0.012 34 L HN 0.767 nan 8.230 nan 0.000 0.094 35 E N 3.005 123.209 120.200 0.006 0.000 2.409 35 E HA 0.625 4.975 4.350 -0.000 0.000 0.259 35 E C -1.244 175.363 176.600 0.012 0.000 0.932 35 E CA -0.623 55.780 56.400 0.006 0.000 0.809 35 E CB 1.231 30.933 29.700 0.003 0.000 1.341 35 E HN 0.496 nan 8.360 nan 0.000 0.405 36 L N 1.815 123.047 121.223 0.015 0.000 2.362 36 L HA 0.958 5.298 4.340 -0.000 0.000 0.275 36 L C -0.728 176.158 176.870 0.028 0.000 0.998 36 L CA -1.070 53.785 54.840 0.025 0.000 0.820 36 L CB 1.849 43.921 42.059 0.022 0.000 1.270 36 L HN 0.358 nan 8.230 nan 0.000 0.415 37 R N 2.269 122.794 120.500 0.041 0.000 3.262 37 R HA 0.245 4.585 4.340 -0.000 0.000 0.270 37 R C -1.438 174.889 176.300 0.044 0.000 1.147 37 R CA -0.467 55.654 56.100 0.036 0.000 1.189 37 R CB 1.260 31.569 30.300 0.015 0.000 1.271 37 R HN 0.756 nan 8.270 nan 0.000 0.447 38 K N 2.727 123.157 120.400 0.050 0.000 2.524 38 K HA 0.048 4.368 4.320 -0.000 0.000 0.279 38 K C -0.754 175.846 176.600 0.001 0.000 0.993 38 K CA 0.707 57.014 56.287 0.033 0.000 1.030 38 K CB 0.339 32.903 32.500 0.107 0.000 0.891 38 K HN 0.505 nan 8.250 nan 0.000 0.488 39 Y N 1.739 121.785 120.300 -0.423 0.000 2.519 39 Y HA 0.166 4.716 4.550 -0.000 0.000 0.336 39 Y C -0.975 174.541 175.900 -0.640 0.000 1.089 39 Y CA -1.367 56.438 58.100 -0.492 0.000 1.025 39 Y CB 1.091 39.169 38.460 -0.636 0.000 1.318 39 Y HN 0.746 nan 8.280 nan 0.000 0.452 40 C N 9.741 128.559 119.300 -0.803 0.000 2.566 40 C HA 0.585 5.045 4.460 -0.000 0.000 0.393 40 C C -2.329 172.333 174.990 -0.545 0.000 1.309 40 C CA -1.196 57.556 59.018 -0.443 0.000 1.801 40 C CB -0.652 26.975 27.740 -0.188 0.000 2.493 40 C HN 0.617 nan 8.230 nan 0.000 0.575 41 P HA 0.174 nan 4.420 nan 0.000 0.287 41 P C 0.369 177.830 177.300 0.270 0.000 1.279 41 P CA -0.599 62.564 63.100 0.104 0.000 0.867 41 P CB 0.929 32.776 31.700 0.245 0.000 1.127 42 W N 0.891 122.213 121.300 0.037 0.000 2.519 42 W HA -0.032 4.628 4.660 -0.000 0.000 0.266 42 W C 0.910 177.449 176.519 0.035 0.000 1.253 42 W CA -0.176 57.188 57.345 0.032 0.000 1.274 42 W CB 0.265 29.753 29.460 0.047 0.000 1.114 42 W HN 0.253 nan 8.180 nan 0.000 0.596 43 C N 4.069 123.525 119.300 0.260 0.000 2.758 43 C HA 0.131 4.591 4.460 -0.000 0.000 0.384 43 C C 1.560 176.603 174.990 0.089 0.000 1.197 43 C CA 0.325 59.415 59.018 0.119 0.000 1.337 43 C CB -1.726 26.076 27.740 0.103 0.000 1.996 43 C HN 0.604 nan 8.230 nan 0.000 0.579 44 R N 1.421 121.936 120.500 0.025 0.000 4.037 44 R HA -0.181 4.159 4.340 -0.000 0.000 0.418 44 R C 0.404 176.739 176.300 0.058 0.000 0.701 44 R CA 2.062 58.169 56.100 0.012 0.000 1.660 44 R CB -1.356 28.957 30.300 0.022 0.000 2.238 44 R HN 0.899 nan 8.270 nan 0.000 0.429 45 K N -0.451 120.029 120.400 0.132 0.000 5.905 45 K HA -0.156 4.164 4.320 -0.000 0.000 0.743 45 K C 0.520 177.220 176.600 0.167 0.000 1.570 45 K CA 1.045 57.437 56.287 0.175 0.000 1.628 45 K CB -1.836 30.750 32.500 0.143 0.000 2.100 45 K HN 0.758 nan 8.250 nan 0.000 0.325 46 H N 1.615 120.710 119.070 0.041 0.000 1.586 46 H HA -0.004 4.552 4.556 -0.000 0.000 0.278 46 H C 0.785 176.120 175.328 0.012 0.000 1.930 46 H CA 2.211 58.278 56.048 0.031 0.000 1.297 46 H CB -0.157 29.634 29.762 0.048 0.000 1.732 46 H HN 1.079 nan 8.280 nan 0.000 0.462 47 T N -3.855 110.746 114.554 0.078 0.000 5.081 47 T HA -0.127 4.223 4.350 -0.000 0.000 0.286 47 T C 0.804 175.636 174.700 0.220 0.000 1.725 47 T CA 0.869 63.059 62.100 0.150 0.000 3.094 47 T CB -2.678 66.196 68.868 0.010 0.000 1.382 47 T HN 0.856 nan 8.240 nan 0.000 1.078 48 V N -2.745 117.272 119.914 0.170 0.000 3.406 48 V HA 0.338 4.458 4.120 -0.000 0.000 0.263 48 V C 0.840 177.055 176.094 0.201 0.000 1.172 48 V CA 0.892 63.272 62.300 0.134 0.000 1.140 48 V CB -1.304 30.567 31.823 0.079 0.000 0.784 48 V HN 0.946 nan 8.190 nan 0.000 0.467 49 H N 0.822 119.870 119.070 -0.036 0.000 3.389 49 H HA -0.061 4.495 4.556 -0.000 0.000 0.278 49 H C 0.468 175.771 175.328 -0.042 0.000 0.746 49 H CA 0.694 56.716 56.048 -0.043 0.000 0.842 49 H CB -0.348 29.399 29.762 -0.024 0.000 1.442 49 H HN 0.472 nan 8.280 nan 0.000 0.303 50 R N 2.211 122.708 120.500 -0.006 0.000 2.541 50 R HA 0.343 4.683 4.340 -0.000 0.000 0.254 50 R C 0.906 177.201 176.300 -0.008 0.000 1.130 50 R CA -0.475 55.621 56.100 -0.007 0.000 1.152 50 R CB 0.667 30.950 30.300 -0.029 0.000 1.222 50 R HN 0.836 nan 8.270 nan 0.000 0.579 51 E N -0.482 119.719 120.200 0.002 0.000 2.292 51 E HA 0.536 4.886 4.350 -0.000 0.000 0.258 51 E C -0.622 175.994 176.600 0.027 0.000 1.115 51 E CA -0.854 55.556 56.400 0.016 0.000 0.929 51 E CB 1.060 30.769 29.700 0.016 0.000 1.161 51 E HN 0.117 nan 8.360 nan 0.000 0.453 52 V N -1.228 118.723 119.914 0.062 0.000 3.103 52 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 52 V C -0.407 175.726 176.094 0.066 0.000 1.322 52 V CA -0.272 62.081 62.300 0.087 0.000 1.063 52 V CB 1.122 33.066 31.823 0.200 0.000 1.090 52 V HN 1.158 nan 8.190 nan 0.000 0.462 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