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 3he4_1_C DATA FIRST_RESID 9 DATA SEQUENCE RVAYKLKENA KLENIVARLE NDNANLEKDI ANLEKDIANL ERDVA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.288 176.300 -0.019 0.000 0.893 9 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 9 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 10 V N 0.785 120.684 119.914 -0.026 0.000 3.007 10 V HA 0.719 4.839 4.120 0.000 0.000 0.311 10 V C 0.451 176.505 176.094 -0.067 0.000 1.120 10 V CA 0.085 62.369 62.300 -0.027 0.000 0.980 10 V CB 2.009 33.831 31.823 -0.001 0.000 1.033 10 V HN 0.456 nan 8.190 nan 0.000 0.429 11 A N 4.273 127.034 122.820 -0.099 0.000 1.819 11 A HA 0.080 4.400 4.320 0.000 0.000 0.215 11 A C 0.270 177.651 177.584 -0.339 0.000 1.226 11 A CA 1.421 53.295 52.037 -0.271 0.000 0.608 11 A CB -0.554 18.247 19.000 -0.331 0.000 0.877 11 A HN 0.767 nan 8.150 nan 0.000 0.452 12 Y N 0.483 120.783 120.300 -0.000 0.000 2.320 12 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 12 Y C 0.384 176.284 175.900 -0.000 0.000 1.055 12 Y CA -0.333 57.767 58.100 -0.000 0.000 1.143 12 Y CB 1.072 39.532 38.460 -0.000 0.000 1.193 12 Y HN 0.185 nan 8.280 nan 0.000 0.477 13 K N 3.347 123.836 120.400 0.148 0.000 2.203 13 K HA 0.426 4.746 4.320 0.000 0.000 0.251 13 K C -0.713 175.931 176.600 0.072 0.000 0.944 13 K CA -1.022 55.313 56.287 0.080 0.000 0.829 13 K CB 2.182 34.708 32.500 0.043 0.000 1.125 13 K HN 0.586 nan 8.250 nan 0.000 0.430 14 L N 2.969 124.221 121.223 0.048 0.000 2.499 14 L HA 0.001 4.341 4.340 0.000 0.000 0.273 14 L C 0.518 177.405 176.870 0.029 0.000 1.195 14 L CA 0.428 55.289 54.840 0.034 0.000 0.882 14 L CB 0.210 42.283 42.059 0.024 0.000 1.133 14 L HN 0.378 nan 8.230 nan 0.000 0.483 15 K N 2.548 122.963 120.400 0.025 0.000 2.355 15 K HA -0.083 4.237 4.320 0.000 0.000 0.270 15 K C 0.800 177.409 176.600 0.015 0.000 1.003 15 K CA -0.135 56.164 56.287 0.020 0.000 0.957 15 K CB 0.857 33.366 32.500 0.016 0.000 0.939 15 K HN 0.476 nan 8.250 nan 0.000 0.482 16 E N 2.714 122.922 120.200 0.013 0.000 2.058 16 E HA -0.332 4.018 4.350 0.000 0.000 0.194 16 E C 1.546 178.150 176.600 0.008 0.000 0.997 16 E CA 1.755 58.160 56.400 0.010 0.000 0.801 16 E CB -0.105 29.600 29.700 0.009 0.000 0.746 16 E HN 0.606 nan 8.360 nan 0.000 0.450 17 N N 0.216 118.920 118.700 0.008 0.000 2.018 17 N HA -0.240 4.500 4.740 0.000 0.000 0.196 17 N C 1.764 177.277 175.510 0.005 0.000 1.043 17 N CA 2.194 55.248 53.050 0.006 0.000 0.856 17 N CB -0.553 37.938 38.487 0.006 0.000 1.042 17 N HN 0.302 nan 8.380 nan 0.000 0.423 18 A N 1.101 123.925 122.820 0.006 0.000 1.940 18 A HA -0.160 4.160 4.320 0.000 0.000 0.219 18 A C 2.278 179.865 177.584 0.006 0.000 1.176 18 A CA 1.483 53.523 52.037 0.005 0.000 0.631 18 A CB -0.408 18.596 19.000 0.006 0.000 0.814 18 A HN 0.419 nan 8.150 nan 0.000 0.446 19 K N -0.551 119.854 120.400 0.007 0.000 2.025 19 K HA 0.006 4.326 4.320 0.000 0.000 0.207 19 K C 1.902 178.505 176.600 0.005 0.000 1.049 19 K CA 1.296 57.587 56.287 0.007 0.000 0.933 19 K CB -0.376 32.129 32.500 0.008 0.000 0.714 19 K HN 0.474 nan 8.250 nan 0.000 0.438 20 L N 1.109 122.335 121.223 0.005 0.000 2.042 20 L HA -0.216 4.124 4.340 0.000 0.000 0.210 20 L C 2.235 179.107 176.870 0.003 0.000 1.076 20 L CA 1.407 56.249 54.840 0.004 0.000 0.749 20 L CB -0.419 41.642 42.059 0.004 0.000 0.893 20 L HN 0.256 nan 8.230 nan 0.000 0.432 21 E N -0.160 120.042 120.200 0.003 0.000 2.110 21 E HA -0.241 4.109 4.350 0.000 0.000 0.193 21 E C 1.963 178.565 176.600 0.002 0.000 0.988 21 E CA 1.075 57.476 56.400 0.002 0.000 0.804 21 E CB -0.144 29.557 29.700 0.002 0.000 0.745 21 E HN 0.398 nan 8.360 nan 0.000 0.458 22 N N 1.384 120.086 118.700 0.003 0.000 2.084 22 N HA -0.166 4.574 4.740 0.000 0.000 0.190 22 N C 1.777 177.289 175.510 0.002 0.000 1.030 22 N CA 1.239 54.291 53.050 0.003 0.000 0.849 22 N CB -0.100 38.389 38.487 0.003 0.000 1.012 22 N HN 0.162 nan 8.380 nan 0.000 0.423 23 I N 0.332 120.904 120.570 0.003 0.000 2.226 23 I HA -0.221 3.949 4.170 0.000 0.000 0.245 23 I C 2.342 178.460 176.117 0.002 0.000 1.100 23 I CA 0.607 61.908 61.300 0.002 0.000 1.374 23 I CB -0.314 37.687 38.000 0.003 0.000 1.057 23 I HN -0.052 nan 8.210 nan 0.000 0.413 24 V N 1.236 121.151 119.914 0.002 0.000 2.287 24 V HA -0.338 3.782 4.120 0.000 0.000 0.248 24 V C 2.791 178.886 176.094 0.001 0.000 1.053 24 V CA 2.201 64.502 62.300 0.001 0.000 1.027 24 V CB -0.956 30.868 31.823 0.001 0.000 0.646 24 V HN 0.518 nan 8.190 nan 0.000 0.447 25 A N -0.114 122.706 122.820 0.001 0.000 1.908 25 A HA -0.286 4.034 4.320 0.000 0.000 0.218 25 A C 2.393 179.978 177.584 0.001 0.000 1.181 25 A CA 2.243 54.281 52.037 0.001 0.000 0.627 25 A CB -0.604 18.396 19.000 0.001 0.000 0.818 25 A HN 0.530 nan 8.150 nan 0.000 0.445 26 R N -0.354 120.147 120.500 0.001 0.000 2.070 26 R HA -0.079 4.261 4.340 0.000 0.000 0.233 26 R C 2.052 178.353 176.300 0.001 0.000 1.137 26 R CA 1.708 57.808 56.100 0.001 0.000 0.945 26 R CB -0.466 29.835 30.300 0.002 0.000 0.845 26 R HN 0.494 nan 8.270 nan 0.000 0.430 27 L N 0.685 121.908 121.223 0.001 0.000 2.042 27 L HA -0.189 4.151 4.340 0.000 0.000 0.210 27 L C 2.490 179.360 176.870 0.001 0.000 1.076 27 L CA 1.729 56.569 54.840 0.001 0.000 0.749 27 L CB -0.461 41.599 42.059 0.001 0.000 0.893 27 L HN 0.359 nan 8.230 nan 0.000 0.432 28 E N -0.208 119.993 120.200 0.001 0.000 2.085 28 E HA -0.269 4.081 4.350 0.000 0.000 0.194 28 E C 1.937 178.537 176.600 0.001 0.000 0.994 28 E CA 1.436 57.836 56.400 0.001 0.000 0.801 28 E CB -0.246 29.454 29.700 0.001 0.000 0.743 28 E HN 0.489 nan 8.360 nan 0.000 0.453 29 N N 0.519 119.220 118.700 0.001 0.000 2.142 29 N HA -0.173 4.567 4.740 0.000 0.000 0.186 29 N C 1.286 176.796 175.510 0.001 0.000 1.023 29 N CA 1.037 54.087 53.050 0.001 0.000 0.852 29 N CB 0.110 38.597 38.487 0.001 0.000 0.998 29 N HN 0.037 nan 8.380 nan 0.000 0.424 30 D N 0.974 121.374 120.400 0.001 0.000 2.106 30 D HA -0.148 4.492 4.640 0.000 0.000 0.191 30 D C 1.571 177.872 176.300 0.001 0.000 0.997 30 D CA 1.070 55.071 54.000 0.001 0.000 0.834 30 D CB -0.608 40.192 40.800 0.001 0.000 0.956 30 D HN 0.298 nan 8.370 nan 0.000 0.448 31 N N 0.539 119.240 118.700 0.001 0.000 2.104 31 N HA -0.119 4.621 4.740 0.000 0.000 0.190 31 N C 1.686 177.197 175.510 0.000 0.000 1.024 31 N CA 1.297 54.347 53.050 0.001 0.000 0.853 31 N CB -0.512 37.975 38.487 0.001 0.000 1.008 31 N HN 0.164 nan 8.380 nan 0.000 0.424 32 A N 1.721 124.541 122.820 0.000 0.000 1.851 32 A HA -0.171 4.149 4.320 0.000 0.000 0.216 32 A C 2.029 179.613 177.584 0.000 0.000 1.195 32 A CA 1.681 53.718 52.037 0.000 0.000 0.622 32 A CB -0.647 18.353 19.000 0.000 0.000 0.831 32 A HN 0.255 nan 8.150 nan 0.000 0.444 33 N N 0.083 118.784 118.700 0.000 0.000 2.166 33 N HA -0.073 4.667 4.740 0.000 0.000 0.186 33 N C 1.600 177.110 175.510 0.000 0.000 1.019 33 N CA 1.159 54.209 53.050 0.000 0.000 0.856 33 N CB -0.527 37.960 38.487 0.000 0.000 0.993 33 N HN 0.508 nan 8.380 nan 0.000 0.426 34 L N 0.976 122.200 121.223 0.000 0.000 2.141 34 L HA -0.108 4.232 4.340 0.000 0.000 0.209 34 L C 1.995 178.866 176.870 0.000 0.000 1.094 34 L CA 1.069 55.909 54.840 0.000 0.000 0.763 34 L CB -0.222 41.837 42.059 0.000 0.000 0.908 34 L HN 0.190 nan 8.230 nan 0.000 0.437 35 E N -0.062 120.138 120.200 0.000 0.000 2.107 35 E HA -0.190 4.160 4.350 0.000 0.000 0.191 35 E C 2.136 178.736 176.600 0.000 0.000 0.982 35 E CA 0.883 57.283 56.400 0.000 0.000 0.809 35 E CB 0.131 29.831 29.700 0.000 0.000 0.756 35 E HN 0.400 nan 8.360 nan 0.000 0.459 36 K N 0.697 121.097 120.400 0.000 0.000 2.097 36 K HA -0.132 4.188 4.320 0.000 0.000 0.205 36 K C 1.625 178.225 176.600 0.000 0.000 1.050 36 K CA 1.264 57.551 56.287 0.000 0.000 0.938 36 K CB 0.009 32.509 32.500 0.000 0.000 0.718 36 K HN 0.058 nan 8.250 nan 0.000 0.442 37 D N 1.215 121.615 120.400 0.000 0.000 2.104 37 D HA -0.147 4.493 4.640 0.000 0.000 0.194 37 D C 1.928 178.228 176.300 0.000 0.000 0.994 37 D CA 1.106 55.106 54.000 0.000 0.000 0.830 37 D CB -0.261 40.539 40.800 0.000 0.000 0.959 37 D HN 0.135 nan 8.370 nan 0.000 0.452 38 I N 1.169 121.739 120.570 0.000 0.000 2.179 38 I HA -0.274 3.896 4.170 0.000 0.000 0.242 38 I C 2.472 178.589 176.117 0.000 0.000 1.088 38 I CA 1.149 62.450 61.300 0.000 0.000 1.357 38 I CB -0.194 37.806 38.000 0.000 0.000 1.051 38 I HN -0.072 nan 8.210 nan 0.000 0.409 39 A N 0.834 123.654 122.820 0.000 0.000 1.908 39 A HA -0.234 4.086 4.320 0.000 0.000 0.218 39 A C 2.033 179.617 177.584 0.000 0.000 1.181 39 A CA 2.092 54.129 52.037 0.000 0.000 0.627 39 A CB -0.678 18.323 19.000 0.000 0.000 0.818 39 A HN 0.435 nan 8.150 nan 0.000 0.445 40 N N -0.065 118.635 118.700 0.000 0.000 2.270 40 N HA -0.028 4.712 4.740 0.000 0.000 0.181 40 N C 1.634 177.144 175.510 0.000 0.000 1.016 40 N CA 1.071 54.121 53.050 0.000 0.000 0.870 40 N CB -0.438 38.049 38.487 0.000 0.000 0.979 40 N HN 0.513 nan 8.380 nan 0.000 0.431 41 L N 1.210 122.434 121.223 0.000 0.000 2.027 41 L HA -0.107 4.233 4.340 0.000 0.000 0.206 41 L C 2.105 178.975 176.870 0.000 0.000 1.074 41 L CA 1.151 55.991 54.840 0.000 0.000 0.745 41 L CB -0.340 41.720 42.059 0.000 0.000 0.898 41 L HN 0.154 nan 8.230 nan 0.000 0.433 42 E N -0.213 119.987 120.200 0.000 0.000 2.118 42 E HA -0.217 4.133 4.350 0.000 0.000 0.195 42 E C 2.208 178.808 176.600 0.000 0.000 0.992 42 E CA 0.869 57.269 56.400 0.000 0.000 0.804 42 E CB 0.080 29.780 29.700 0.000 0.000 0.741 42 E HN 0.259 nan 8.360 nan 0.000 0.458 43 K N 0.911 121.311 120.400 0.000 0.000 2.002 43 K HA -0.159 4.161 4.320 0.000 0.000 0.209 43 K C 1.741 178.341 176.600 0.000 0.000 1.048 43 K CA 1.246 57.533 56.287 0.000 0.000 0.930 43 K CB -0.367 32.133 32.500 0.000 0.000 0.714 43 K HN 0.117 nan 8.250 nan 0.000 0.438 44 D N 0.821 121.221 120.400 0.000 0.000 2.104 44 D HA -0.141 4.499 4.640 0.000 0.000 0.194 44 D C 2.074 178.374 176.300 0.000 0.000 0.994 44 D CA 0.982 54.983 54.000 0.000 0.000 0.830 44 D CB -0.300 40.500 40.800 0.000 0.000 0.959 44 D HN 0.190 nan 8.370 nan 0.000 0.452 45 I N 1.180 121.750 120.570 0.000 0.000 2.179 45 I HA -0.268 3.902 4.170 0.000 0.000 0.242 45 I C 2.534 178.651 176.117 0.000 0.000 1.088 45 I CA 1.054 62.354 61.300 0.000 0.000 1.357 45 I CB -0.284 37.716 38.000 0.000 0.000 1.051 45 I HN -0.079 nan 8.210 nan 0.000 0.409 46 A N 1.251 124.071 122.820 0.000 0.000 1.903 46 A HA -0.273 4.047 4.320 0.000 0.000 0.219 46 A C 2.112 179.696 177.584 0.000 0.000 1.191 46 A CA 2.317 54.354 52.037 0.000 0.000 0.638 46 A CB -0.834 18.166 19.000 0.000 0.000 0.823 46 A HN 0.468 nan 8.150 nan 0.000 0.451 47 N N 0.014 118.714 118.700 0.000 0.000 2.058 47 N HA -0.101 4.639 4.740 0.000 0.000 0.191 47 N C 1.778 177.288 175.510 0.000 0.000 1.037 47 N CA 1.577 54.627 53.050 0.000 0.000 0.848 47 N CB -0.557 37.930 38.487 0.000 0.000 1.021 47 N HN 0.503 nan 8.380 nan 0.000 0.422 48 L N 1.626 122.849 121.223 0.000 0.000 2.042 48 L HA -0.165 4.175 4.340 0.000 0.000 0.210 48 L C 2.242 179.112 176.870 0.000 0.000 1.076 48 L CA 1.284 56.124 54.840 0.000 0.000 0.749 48 L CB -0.405 41.654 42.059 0.000 0.000 0.893 48 L HN 0.196 nan 8.230 nan 0.000 0.432 49 E N -0.098 120.102 120.200 0.000 0.000 2.153 49 E HA -0.252 4.098 4.350 0.000 0.000 0.194 49 E C 2.249 178.849 176.600 0.000 0.000 0.988 49 E CA 1.317 57.718 56.400 0.000 0.000 0.811 49 E CB -0.054 29.646 29.700 0.000 0.000 0.746 49 E HN 0.545 nan 8.360 nan 0.000 0.466 50 R N 0.706 121.206 120.500 0.000 0.000 2.119 50 R HA -0.066 4.274 4.340 0.000 0.000 0.222 50 R C 1.229 177.529 176.300 0.000 0.000 1.088 50 R CA 1.391 57.491 56.100 0.000 0.000 0.984 50 R CB -0.156 30.144 30.300 0.000 0.000 0.884 50 R HN -0.035 nan 8.270 nan 0.000 0.447 51 D N 1.274 121.674 120.400 0.000 0.000 2.263 51 D HA -0.097 4.543 4.640 0.000 0.000 0.208 51 D C 1.874 178.174 176.300 0.000 0.000 0.971 51 D CA 1.449 55.450 54.000 0.000 0.000 0.867 51 D CB 0.272 41.072 40.800 0.000 0.000 0.929 51 D HN 0.334 nan 8.370 nan 0.000 0.492 52 V N -2.597 117.317 119.914 0.000 0.000 3.506 52 V HA 0.415 4.535 4.120 0.000 0.000 0.263 52 V C 1.058 177.153 176.094 0.000 0.000 1.203 52 V CA 0.135 62.435 62.300 0.000 0.000 1.133 52 V CB -0.486 31.337 31.823 0.000 0.000 0.802 52 V HN 0.049 nan 8.190 nan 0.000 0.459 53 A N 0.000 122.820 122.820 0.000 0.000 2.254 53 A HA 0.000 4.320 4.320 0.000 0.000 0.244 53 A CA 0.000 52.037 52.037 0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 0.000 0.000 0.831 53 A HN 0.000 nan 8.150 nan 0.000 0.486