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 1ed0_8_A DATA FIRST_RESID 1 DATA SEQUENCE KSccPNTTGR NIYNAcRLTG APRPTcAKLS GcKIISGSTc PSDYPK 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 4.339 4.320 0.032 0.000 0.191 1 K C 0.000 176.615 176.600 0.025 0.000 0.988 1 K CA 0.000 56.303 56.287 0.027 0.000 0.838 1 K CB 0.000 32.515 32.500 0.026 0.000 1.064 2 S N 0.745 116.469 115.700 0.040 0.000 2.554 2 S HA 0.366 4.958 4.470 0.002 -0.121 0.278 2 S C -0.600 173.994 174.600 -0.010 0.000 1.242 2 S CA -0.548 57.671 58.200 0.032 0.000 1.051 2 S CB 0.606 63.890 63.200 0.140 0.000 0.986 2 S HN 0.126 8.468 8.310 0.052 0.000 0.502 3 c N 2.898 121.440 118.600 -0.097 0.000 2.547 3 c HA 0.311 5.086 4.570 0.002 -0.204 0.327 3 c C -1.223 172.766 174.090 -0.169 0.000 1.076 3 c CA -0.535 55.749 56.329 -0.075 0.000 1.390 3 c CB 0.273 42.748 42.510 -0.057 0.000 1.918 3 c HN 0.683 8.815 8.230 -0.164 0.000 0.438 4 c N 4.868 123.424 118.600 -0.072 0.000 2.493 4 c HA 0.485 4.943 4.570 -0.186 0.000 0.326 4 c C -1.321 172.833 174.090 0.106 0.000 1.200 4 c CA -2.046 54.239 56.329 -0.073 0.000 1.739 4 c CB 2.453 44.915 42.510 -0.080 0.000 2.300 4 c HN 1.125 9.247 8.230 -0.006 0.105 0.500 5 P HA -0.101 4.665 4.420 0.292 -0.170 0.216 5 P C -1.160 176.193 177.300 0.088 0.000 1.153 5 P CA 1.855 65.081 63.100 0.210 0.000 0.848 5 P CB 0.719 32.535 31.700 0.193 0.000 0.787 6 N N -7.638 111.097 118.700 0.058 0.000 2.934 6 N HA 0.088 4.849 4.740 0.035 0.000 0.253 6 N C -0.437 175.095 175.510 0.037 0.000 1.466 6 N CA -0.569 52.504 53.050 0.039 0.000 0.858 6 N CB 1.384 39.890 38.487 0.032 0.000 1.459 6 N HN -0.885 7.526 8.380 0.052 0.000 0.532 7 T N -0.680 113.894 114.554 0.033 0.000 2.720 7 T HA -0.289 4.086 4.350 0.041 0.000 0.268 7 T C 1.419 176.142 174.700 0.039 0.000 1.037 7 T CA 4.932 67.053 62.100 0.035 0.000 1.144 7 T CB -0.506 68.378 68.868 0.028 0.000 0.864 7 T HN 0.430 8.687 8.240 0.028 0.000 0.444 8 T N 3.874 118.448 114.554 0.033 0.000 2.788 8 T HA -0.322 4.048 4.350 0.033 0.000 0.268 8 T C 1.904 176.629 174.700 0.043 0.000 1.044 8 T CA 4.996 67.116 62.100 0.034 0.000 1.139 8 T CB -0.822 68.061 68.868 0.027 0.000 0.867 8 T HN -0.541 7.783 8.240 0.029 -0.067 0.454 9 G N 1.297 110.121 108.800 0.041 0.000 2.402 9 G HA2 -0.277 3.709 3.960 0.044 0.000 0.216 9 G HA3 -0.277 3.695 3.960 0.021 0.000 0.216 9 G C 0.671 175.618 174.900 0.078 0.000 1.162 9 G CA 1.444 46.569 45.100 0.042 0.000 0.777 9 G HN 0.060 8.654 8.290 0.036 -0.282 0.539 10 R N 2.162 122.710 120.500 0.080 0.000 2.103 10 R HA -0.294 4.177 4.340 0.218 0.000 0.242 10 R C 2.280 178.668 176.300 0.147 0.000 1.142 10 R CA 2.225 58.409 56.100 0.141 0.000 0.960 10 R CB -0.620 29.738 30.300 0.097 0.000 0.858 10 R HN 0.070 8.374 8.270 0.056 0.000 0.439 11 N N -0.535 118.218 118.700 0.089 0.000 2.106 11 N HA -0.246 4.526 4.740 0.054 0.000 0.188 11 N C 2.541 178.090 175.510 0.066 0.000 1.029 11 N CA 2.927 56.015 53.050 0.063 0.000 0.848 11 N CB -0.471 38.041 38.487 0.042 0.000 1.007 11 N HN -0.046 8.269 8.380 0.073 0.109 0.423 12 I N 1.338 121.956 120.570 0.080 0.000 2.252 12 I HA -0.362 3.836 4.170 0.048 0.000 0.245 12 I C 1.192 177.376 176.117 0.111 0.000 1.102 12 I CA 1.999 63.343 61.300 0.075 0.000 1.385 12 I CB -0.931 37.108 38.000 0.065 0.000 1.064 12 I HN -0.221 8.037 8.210 0.080 0.000 0.414 13 Y N 1.165 121.462 120.300 -0.005 0.000 2.114 13 Y HA -0.497 4.046 4.550 -0.011 0.000 0.282 13 Y C 1.876 177.772 175.900 -0.007 0.000 1.165 13 Y CA 3.291 61.386 58.100 -0.009 0.000 1.148 13 Y CB -0.491 37.962 38.460 -0.011 0.000 0.972 13 Y HN 0.533 8.963 8.280 0.250 0.000 0.504 14 N N -1.351 117.331 118.700 -0.030 0.000 2.142 14 N HA -0.371 4.205 4.740 -0.272 0.000 0.186 14 N C 2.204 177.657 175.510 -0.095 0.000 1.023 14 N CA 3.016 55.993 53.050 -0.123 0.000 0.852 14 N CB -0.579 37.891 38.487 -0.028 0.000 0.998 14 N HN 0.040 8.310 8.380 0.117 0.180 0.424 15 A N 0.951 123.749 122.820 -0.037 0.000 1.902 15 A HA -0.239 4.063 4.320 -0.030 0.000 0.217 15 A C 2.095 179.654 177.584 -0.042 0.000 1.181 15 A CA 3.234 55.255 52.037 -0.028 0.000 0.623 15 A CB -0.901 18.097 19.000 -0.003 0.000 0.818 15 A HN 0.083 8.133 8.150 -0.003 0.099 0.443 16 c N -0.387 118.187 118.600 -0.044 0.000 2.413 16 c HA -0.241 4.312 4.570 -0.027 0.000 0.277 16 c C 2.746 176.783 174.090 -0.088 0.000 1.228 16 c CA 2.695 58.996 56.329 -0.047 0.000 1.731 16 c CB -1.975 40.524 42.510 -0.018 0.000 2.042 16 c HN 0.133 8.346 8.230 -0.028 0.000 0.468 17 R N -0.411 119.989 120.500 -0.167 0.000 2.083 17 R HA -0.288 4.145 4.340 -0.160 -0.190 0.237 17 R C 3.218 179.449 176.300 -0.114 0.000 1.137 17 R CA 3.006 58.995 56.100 -0.185 0.000 0.951 17 R CB -0.591 29.520 30.300 -0.315 0.000 0.851 17 R HN -0.234 7.898 8.270 -0.229 0.000 0.434 18 L N -1.040 120.125 121.223 -0.096 0.000 2.083 18 L HA -0.223 4.080 4.340 -0.061 0.000 0.209 18 L C 1.809 178.651 176.870 -0.046 0.000 1.083 18 L CA 2.564 57.367 54.840 -0.062 0.000 0.752 18 L CB -0.052 41.978 42.059 -0.050 0.000 0.899 18 L HN 0.190 8.356 8.230 -0.107 0.000 0.433 19 T N -6.030 108.498 114.554 -0.043 0.000 3.509 19 T HA -0.036 4.299 4.350 -0.026 0.000 0.250 19 T C 0.972 175.653 174.700 -0.032 0.000 1.076 19 T CA -0.206 61.875 62.100 -0.031 0.000 0.966 19 T CB -0.470 68.384 68.868 -0.024 0.000 1.046 19 T HN -0.443 7.677 8.240 -0.050 0.090 0.591 20 G N 0.483 109.259 108.800 -0.040 0.000 2.203 20 G HA2 -0.412 3.524 3.960 -0.040 0.000 0.263 20 G HA3 -0.412 3.532 3.960 -0.027 0.000 0.263 20 G C -0.516 174.364 174.900 -0.033 0.000 1.012 20 G CA 0.282 45.361 45.100 -0.035 0.000 0.749 20 G HN -0.416 7.652 8.290 -0.047 0.194 0.512 21 A N 0.459 123.256 122.820 -0.039 0.000 2.303 21 A HA 0.348 4.656 4.320 -0.021 0.000 0.317 21 A C -2.303 175.260 177.584 -0.036 0.000 1.149 21 A CA -2.675 49.344 52.037 -0.030 0.000 0.822 21 A CB 0.581 19.567 19.000 -0.023 0.000 1.131 21 A HN -0.518 7.567 8.150 -0.050 0.035 0.493 22 P HA 0.261 4.668 4.420 -0.023 0.000 0.274 22 P C 0.417 177.718 177.300 0.003 0.000 1.237 22 P CA -0.697 62.395 63.100 -0.013 0.000 0.793 22 P CB 1.289 32.987 31.700 -0.002 0.000 0.977 23 R N 0.566 121.074 120.500 0.013 0.000 2.115 23 R HA -0.345 4.034 4.340 0.065 0.000 0.239 23 R C 0.221 176.596 176.300 0.125 0.000 1.133 23 R CA 6.065 62.210 56.100 0.075 0.000 0.935 23 R CB -2.650 27.696 30.300 0.076 0.000 0.853 23 R HN 0.574 8.845 8.270 0.002 0.000 0.433 24 P HA -0.135 4.313 4.420 0.047 0.000 0.215 24 P C 1.750 179.080 177.300 0.051 0.000 1.157 24 P CA 3.158 66.288 63.100 0.049 0.000 0.868 24 P CB -0.683 31.031 31.700 0.023 0.000 0.788 25 T N 1.889 116.470 114.554 0.044 0.000 2.708 25 T HA -0.343 4.023 4.350 0.027 0.000 0.266 25 T C 2.215 176.952 174.700 0.062 0.000 1.037 25 T CA 4.660 66.782 62.100 0.037 0.000 1.146 25 T CB -0.237 68.645 68.868 0.023 0.000 0.865 25 T HN -0.501 7.761 8.240 0.037 0.000 0.435 26 c N 1.119 119.777 118.600 0.097 0.000 2.440 26 c HA -0.167 4.472 4.570 0.115 0.000 0.278 26 c C 2.519 176.781 174.090 0.288 0.000 1.295 26 c CA 2.825 59.254 56.329 0.167 0.000 1.738 26 c CB -2.289 40.277 42.510 0.094 0.000 1.987 26 c HN -0.162 8.117 8.230 0.082 0.000 0.492 27 A N 0.528 123.506 122.820 0.264 0.000 1.940 27 A HA -0.224 3.979 4.320 -0.195 0.000 0.219 27 A C 1.925 179.481 177.584 -0.048 0.000 1.176 27 A CA 3.264 55.315 52.037 0.024 0.000 0.631 27 A CB -0.468 18.521 19.000 -0.018 0.000 0.814 27 A HN 0.606 8.722 8.150 0.246 0.183 0.446 28 K N -4.333 116.067 120.400 -0.001 0.000 2.323 28 K HA -0.072 4.219 4.320 -0.049 0.000 0.197 28 K C 1.878 178.478 176.600 -0.000 0.000 1.043 28 K CA 0.423 56.698 56.287 -0.019 0.000 0.997 28 K CB -0.134 32.358 32.500 -0.014 0.000 0.807 28 K HN -0.504 7.663 8.250 0.033 0.102 0.497 29 L N -0.353 120.887 121.223 0.027 0.000 2.042 29 L HA -0.212 4.140 4.340 0.021 0.000 0.210 29 L C 1.684 178.572 176.870 0.030 0.000 1.076 29 L CA 2.541 57.401 54.840 0.033 0.000 0.749 29 L CB 0.202 42.290 42.059 0.049 0.000 0.893 29 L HN -0.174 8.004 8.230 0.047 0.080 0.432 30 S N -3.194 112.527 115.700 0.037 0.000 2.425 30 S HA -0.093 4.397 4.470 0.032 0.000 0.225 30 S C 1.602 176.177 174.600 -0.042 0.000 1.024 30 S CA 1.165 59.374 58.200 0.015 0.000 0.951 30 S CB 2.220 65.443 63.200 0.039 0.000 0.796 30 S HN 0.037 8.384 8.310 0.061 0.000 0.498 31 G N 2.655 111.407 108.800 -0.081 0.000 2.143 31 G HA2 -0.362 3.529 3.960 -0.115 0.000 0.249 31 G HA3 -0.362 3.554 3.960 -0.074 0.000 0.249 31 G C -0.396 174.360 174.900 -0.240 0.000 0.981 31 G CA 0.414 45.442 45.100 -0.120 0.000 0.665 31 G HN 0.017 8.076 8.290 -0.074 0.187 0.528 32 c N -0.329 118.075 118.600 -0.327 0.000 2.560 32 c HA 0.514 4.921 4.570 -0.456 -0.111 0.334 32 c C -0.768 173.049 174.090 -0.455 0.000 1.404 32 c CA -0.331 55.701 56.329 -0.496 0.000 2.410 32 c CB 1.318 43.306 42.510 -0.871 0.000 2.268 32 c HN -0.204 7.810 8.230 -0.290 0.042 0.673 33 K N -3.208 116.928 120.400 -0.440 0.000 2.571 33 K HA 0.438 4.621 4.320 -0.228 0.000 0.289 33 K C -2.699 173.782 176.600 -0.200 0.000 1.028 33 K CA -0.573 55.539 56.287 -0.290 0.000 0.895 33 K CB 2.843 35.163 32.500 -0.300 0.000 1.534 33 K HN 0.672 8.547 8.250 -0.454 0.102 0.421 34 I N 0.180 120.688 120.570 -0.104 0.000 2.533 34 I HA 0.543 4.832 4.170 -0.036 -0.140 0.290 34 I C -0.151 175.949 176.117 -0.029 0.000 1.056 34 I CA -1.474 59.801 61.300 -0.041 0.000 1.057 34 I CB 2.214 40.216 38.000 0.004 0.000 1.240 34 I HN 0.304 8.456 8.210 -0.095 0.000 0.423 35 I N 3.573 124.135 120.570 -0.013 0.000 3.067 35 I HA 0.478 4.645 4.170 -0.005 0.000 0.312 35 I C -1.158 174.962 176.117 0.006 0.000 1.073 35 I CA -1.823 59.476 61.300 -0.002 0.000 1.016 35 I CB 1.929 39.932 38.000 0.005 0.000 1.227 35 I HN 0.242 8.448 8.210 -0.007 0.000 0.456 36 S N 1.383 117.087 115.700 0.007 0.000 2.387 36 S HA -0.083 4.393 4.470 0.009 0.000 0.226 36 S C 0.550 175.156 174.600 0.011 0.000 1.026 36 S CA 1.156 59.361 58.200 0.009 0.000 0.972 36 S CB 0.302 63.506 63.200 0.008 0.000 0.814 36 S HN 0.163 8.477 8.310 0.006 0.000 0.477 37 G N -0.140 108.667 108.800 0.013 0.000 2.484 37 G HA2 -0.003 3.965 3.960 0.013 0.000 0.235 37 G HA3 -0.003 3.967 3.960 0.016 0.000 0.235 37 G C -0.433 174.476 174.900 0.016 0.000 1.282 37 G CA -0.790 44.318 45.100 0.014 0.000 0.857 37 G HN -0.351 7.926 8.290 0.012 0.021 0.571 38 S N 0.052 115.761 115.700 0.015 0.000 2.368 38 S HA -0.140 4.339 4.470 0.016 0.000 0.224 38 S C 0.165 174.776 174.600 0.019 0.000 1.029 38 S CA 2.095 60.304 58.200 0.016 0.000 0.988 38 S CB 0.334 63.542 63.200 0.013 0.000 0.838 38 S HN 0.170 8.487 8.310 0.013 0.000 0.462 39 T N -0.329 114.236 114.554 0.019 0.000 2.797 39 T HA 0.108 4.471 4.350 0.023 0.000 0.279 39 T C -0.526 174.191 174.700 0.028 0.000 0.991 39 T CA -0.911 61.202 62.100 0.021 0.000 0.979 39 T CB 1.453 70.331 68.868 0.016 0.000 0.943 39 T HN -0.590 7.660 8.240 0.017 0.000 0.444 40 c N 4.245 122.867 118.600 0.037 0.000 2.580 40 c HA 0.160 4.767 4.570 0.062 0.000 0.371 40 c C -0.347 173.771 174.090 0.048 0.000 1.308 40 c CA -1.681 54.683 56.329 0.058 0.000 2.428 40 c CB -1.470 41.088 42.510 0.081 0.000 2.529 40 c HN 0.400 8.651 8.230 0.035 0.000 0.657 41 P HA 0.093 4.515 4.420 0.002 0.000 0.273 41 P C -0.225 177.059 177.300 -0.027 0.000 1.250 41 P CA -0.856 62.249 63.100 0.008 0.000 0.793 41 P CB 0.608 32.308 31.700 0.000 0.000 1.011 42 S N -0.736 114.929 115.700 -0.058 0.000 2.469 42 S HA -0.239 4.203 4.470 -0.047 0.000 0.238 42 S C 0.348 174.860 174.600 -0.146 0.000 0.998 42 S CA 2.449 60.604 58.200 -0.075 0.000 0.957 42 S CB -0.525 62.636 63.200 -0.064 0.000 0.764 42 S HN 0.274 8.553 8.310 -0.050 0.000 0.514 43 D N 0.262 120.500 120.400 -0.270 0.000 2.097 43 D HA -0.102 4.281 4.640 -0.428 0.000 0.197 43 D C -0.971 174.966 176.300 -0.604 0.000 0.984 43 D CA 2.008 55.660 54.000 -0.579 0.000 0.826 43 D CB 0.312 40.553 40.800 -0.931 0.000 0.973 43 D HN -0.117 8.059 8.370 -0.228 0.058 0.460 44 Y N -4.467 115.818 120.300 -0.025 0.000 2.495 44 Y HA 0.497 5.119 4.550 -0.036 -0.093 0.362 44 Y C -2.492 173.391 175.900 -0.029 0.000 0.956 44 Y CA -3.306 54.773 58.100 -0.034 0.000 1.127 44 Y CB -0.997 37.435 38.460 -0.048 0.000 1.173 44 Y HN -0.660 7.540 8.280 -0.134 0.000 0.639 45 P HA -0.017 4.429 4.420 0.045 0.000 0.221 45 P C 0.102 177.431 177.300 0.048 0.000 1.150 45 P CA 0.915 64.043 63.100 0.046 0.000 0.800 45 P CB 0.785 32.495 31.700 0.017 0.000 0.787 46 K N 0.000 120.432 120.400 0.053 0.000 2.780 46 K HA 0.000 4.343 4.320 0.039 0.000 0.191 46 K CA 0.000 56.313 56.287 0.044 0.000 0.838 46 K CB 0.000 32.526 32.500 0.044 0.000 1.064 46 K HN 0.000 8.258 8.250 0.066 0.032 0.543