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 3fyr_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKLSDELLIE SYFKATEXNL NRDFIELIEN EIKRRSL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.298 176.300 -0.004 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 3 K N 0.811 121.213 120.400 0.003 0.000 2.379 3 K HA 0.233 4.553 4.320 0.000 0.000 0.194 3 K C 0.640 177.246 176.600 0.010 0.000 1.031 3 K CA 0.512 56.803 56.287 0.007 0.000 1.037 3 K CB 0.009 32.515 32.500 0.010 0.000 0.824 3 K HN -0.159 nan 8.250 nan 0.000 0.516 4 L N 2.495 123.725 121.223 0.011 0.000 2.490 4 L HA 0.112 4.452 4.340 0.000 0.000 0.274 4 L C 1.206 178.083 176.870 0.011 0.000 1.201 4 L CA -0.087 54.762 54.840 0.015 0.000 0.869 4 L CB 0.871 42.941 42.059 0.018 0.000 1.123 4 L HN 0.451 nan 8.230 nan 0.000 0.484 5 S N 1.355 117.064 115.700 0.016 0.000 2.573 5 S HA 0.028 4.498 4.470 0.000 0.000 0.277 5 S C 0.846 175.456 174.600 0.016 0.000 1.346 5 S CA -0.531 57.678 58.200 0.015 0.000 1.034 5 S CB 0.480 63.692 63.200 0.019 0.000 0.879 5 S HN 0.622 nan 8.310 nan 0.000 0.528 6 D N 2.293 122.701 120.400 0.013 0.000 2.123 6 D HA -0.104 4.536 4.640 0.000 0.000 0.196 6 D C 2.419 178.738 176.300 0.032 0.000 0.992 6 D CA 1.979 55.987 54.000 0.014 0.000 0.833 6 D CB -0.971 39.835 40.800 0.011 0.000 0.954 6 D HN 0.921 nan 8.370 nan 0.000 0.455 7 E N 1.207 121.429 120.200 0.037 0.000 2.038 7 E HA -0.149 4.201 4.350 0.000 0.000 0.195 7 E C 2.512 179.151 176.600 0.065 0.000 1.000 7 E CA 1.977 58.408 56.400 0.052 0.000 0.803 7 E CB -1.411 28.314 29.700 0.041 0.000 0.750 7 E HN 0.368 nan 8.360 nan 0.000 0.448 8 L N -0.351 120.903 121.223 0.052 0.000 2.141 8 L HA 0.391 4.731 4.340 0.000 0.000 0.209 8 L C 2.932 179.841 176.870 0.066 0.000 1.094 8 L CA 2.165 57.041 54.840 0.060 0.000 0.763 8 L CB -1.239 40.849 42.059 0.048 0.000 0.908 8 L HN 0.517 nan 8.230 nan 0.000 0.437 9 L N -0.629 120.621 121.223 0.045 0.000 2.017 9 L HA -0.127 4.213 4.340 0.000 0.000 0.208 9 L C 2.470 179.370 176.870 0.050 0.000 1.073 9 L CA 1.856 56.712 54.840 0.026 0.000 0.745 9 L CB -0.431 41.621 42.059 -0.012 0.000 0.894 9 L HN 0.359 nan 8.230 nan 0.000 0.432 10 I N 0.284 120.900 120.570 0.076 0.000 2.252 10 I HA -0.195 3.975 4.170 0.000 0.000 0.245 10 I C 2.912 179.184 176.117 0.259 0.000 1.102 10 I CA 1.583 62.964 61.300 0.135 0.000 1.385 10 I CB -1.941 36.161 38.000 0.170 0.000 1.064 10 I HN 0.468 nan 8.210 nan 0.000 0.414 11 E N 1.117 121.456 120.200 0.232 0.000 2.058 11 E HA -0.234 4.116 4.350 0.000 0.000 0.194 11 E C 2.290 179.020 176.600 0.216 0.000 0.997 11 E CA 1.979 58.526 56.400 0.244 0.000 0.801 11 E CB -1.053 28.734 29.700 0.145 0.000 0.746 11 E HN 0.543 nan 8.360 nan 0.000 0.450 12 S N -0.516 115.280 115.700 0.159 0.000 2.382 12 S HA -0.107 4.363 4.470 0.000 0.000 0.228 12 S C 1.940 176.634 174.600 0.157 0.000 1.027 12 S CA 1.127 59.417 58.200 0.149 0.000 0.991 12 S CB -0.489 62.786 63.200 0.126 0.000 0.823 12 S HN 0.670 nan 8.310 nan 0.000 0.469 13 Y N 1.680 121.953 120.300 -0.044 0.000 2.145 13 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 13 Y C 1.760 177.580 175.900 -0.134 0.000 1.145 13 Y CA 0.939 58.943 58.100 -0.161 0.000 1.148 13 Y CB -0.769 37.505 38.460 -0.310 0.000 0.981 13 Y HN 0.193 nan 8.280 nan 0.000 0.507 14 F N 0.522 120.428 119.950 -0.072 0.000 2.113 14 F HA -0.140 4.387 4.527 0.000 0.000 0.297 14 F C 2.411 178.151 175.800 -0.099 0.000 1.103 14 F CA 1.819 59.718 58.000 -0.169 0.000 1.248 14 F CB -0.593 38.370 39.000 -0.062 0.000 0.999 14 F HN -0.065 nan 8.300 nan 0.000 0.475 15 K N -0.030 120.470 120.400 0.167 0.000 2.026 15 K HA -0.134 4.186 4.320 0.000 0.000 0.208 15 K C 2.345 178.996 176.600 0.086 0.000 1.048 15 K CA 1.211 57.566 56.287 0.112 0.000 0.929 15 K CB -0.572 31.996 32.500 0.114 0.000 0.713 15 K HN 0.214 nan 8.250 nan 0.000 0.439 16 A N 1.004 123.886 122.820 0.103 0.000 1.908 16 A HA -0.191 4.129 4.320 0.000 0.000 0.218 16 A C 2.242 179.861 177.584 0.057 0.000 1.181 16 A CA 2.252 54.370 52.037 0.136 0.000 0.627 16 A CB -1.006 18.126 19.000 0.221 0.000 0.818 16 A HN 0.288 nan 8.150 nan 0.000 0.445 17 T N 0.124 114.651 114.554 -0.044 0.000 2.737 17 T HA -0.032 4.318 4.350 0.000 0.000 0.265 17 T C 0.978 175.664 174.700 -0.024 0.000 1.038 17 T CA 1.178 63.226 62.100 -0.087 0.000 1.144 17 T CB -0.214 68.493 68.868 -0.269 0.000 0.866 17 T HN 0.666 nan 8.240 nan 0.000 0.434 21 L N 0.126 121.391 121.223 0.070 0.000 2.476 21 L HA 0.307 4.647 4.340 0.000 0.000 0.255 21 L C 1.391 178.330 176.870 0.116 0.000 1.218 21 L CA -0.669 54.223 54.840 0.086 0.000 0.819 21 L CB 0.241 42.375 42.059 0.126 0.000 1.119 21 L HN 0.348 nan 8.230 nan 0.000 0.485 22 N N 0.751 119.515 118.700 0.106 0.000 2.301 22 N HA -0.142 4.598 4.740 0.000 0.000 0.267 22 N C 1.017 176.624 175.510 0.160 0.000 1.304 22 N CA 0.678 53.796 53.050 0.114 0.000 0.851 22 N CB 0.825 39.370 38.487 0.096 0.000 1.070 22 N HN 0.680 nan 8.380 nan 0.000 0.483 23 R N 3.741 124.301 120.500 0.100 0.000 2.159 23 R HA -0.152 4.188 4.340 0.000 0.000 0.237 23 R C 1.460 177.807 176.300 0.078 0.000 1.131 23 R CA 1.915 58.063 56.100 0.081 0.000 0.982 23 R CB -0.779 29.551 30.300 0.050 0.000 0.868 23 R HN 0.724 nan 8.270 nan 0.000 0.453 24 D N -0.720 119.734 120.400 0.091 0.000 2.149 24 D HA -0.063 4.577 4.640 0.000 0.000 0.201 24 D C 1.672 178.032 176.300 0.100 0.000 0.972 24 D CA 1.112 55.158 54.000 0.076 0.000 0.835 24 D CB -0.347 40.495 40.800 0.071 0.000 0.966 24 D HN 0.435 nan 8.370 nan 0.000 0.476 25 F N 1.905 121.864 119.950 0.016 0.000 2.134 25 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 25 F C 2.134 177.953 175.800 0.031 0.000 1.097 25 F CA 1.071 59.083 58.000 0.019 0.000 1.264 25 F CB -0.350 38.660 39.000 0.018 0.000 1.001 25 F HN -0.171 nan 8.300 nan 0.000 0.479 26 I N 0.372 120.897 120.570 -0.075 0.000 2.226 26 I HA -0.293 3.877 4.170 0.000 0.000 0.245 26 I C 2.506 178.557 176.117 -0.110 0.000 1.100 26 I CA 1.817 63.049 61.300 -0.113 0.000 1.374 26 I CB -0.684 37.348 38.000 0.054 0.000 1.057 26 I HN 0.275 nan 8.210 nan 0.000 0.413 27 E N 1.389 121.550 120.200 -0.065 0.000 2.118 27 E HA -0.235 4.115 4.350 0.000 0.000 0.195 27 E C 2.334 178.856 176.600 -0.130 0.000 0.992 27 E CA 1.203 57.559 56.400 -0.073 0.000 0.804 27 E CB -0.024 29.656 29.700 -0.033 0.000 0.741 27 E HN 0.488 nan 8.360 nan 0.000 0.458 28 L N 0.451 121.573 121.223 -0.168 0.000 2.083 28 L HA -0.189 4.151 4.340 0.000 0.000 0.209 28 L C 2.518 179.248 176.870 -0.233 0.000 1.083 28 L CA 0.892 55.626 54.840 -0.178 0.000 0.752 28 L CB -0.392 41.570 42.059 -0.161 0.000 0.899 28 L HN 0.249 nan 8.230 nan 0.000 0.433 29 I N -0.194 120.175 120.570 -0.336 0.000 2.202 29 I HA -0.267 3.903 4.170 0.000 0.000 0.242 29 I C 2.451 178.375 176.117 -0.321 0.000 1.091 29 I CA 1.303 62.421 61.300 -0.304 0.000 1.368 29 I CB -0.362 37.467 38.000 -0.285 0.000 1.058 29 I HN 0.257 nan 8.210 nan 0.000 0.410 30 E N 1.025 121.014 120.200 -0.351 0.000 2.097 30 E HA -0.265 4.085 4.350 0.000 0.000 0.196 30 E C 1.858 178.302 176.600 -0.261 0.000 1.000 30 E CA 1.787 57.947 56.400 -0.401 0.000 0.804 30 E CB -0.369 29.168 29.700 -0.272 0.000 0.740 30 E HN 0.589 nan 8.360 nan 0.000 0.454 31 N N 0.243 118.832 118.700 -0.185 0.000 2.166 31 N HA -0.191 4.549 4.740 0.000 0.000 0.186 31 N C 1.885 177.319 175.510 -0.126 0.000 1.019 31 N CA 0.778 53.749 53.050 -0.132 0.000 0.856 31 N CB -0.012 38.415 38.487 -0.099 0.000 0.993 31 N HN 0.052 nan 8.380 nan 0.000 0.426 32 E N 1.554 121.669 120.200 -0.141 0.000 2.106 32 E HA -0.064 4.286 4.350 0.000 0.000 0.192 32 E C 1.720 178.243 176.600 -0.128 0.000 0.984 32 E CA 0.908 57.238 56.400 -0.117 0.000 0.806 32 E CB -0.130 29.504 29.700 -0.110 0.000 0.750 32 E HN 0.332 nan 8.360 nan 0.000 0.458 33 I N 0.356 120.816 120.570 -0.183 0.000 2.179 33 I HA -0.273 3.897 4.170 0.000 0.000 0.242 33 I C 2.726 178.758 176.117 -0.141 0.000 1.088 33 I CA 1.846 63.035 61.300 -0.185 0.000 1.357 33 I CB -0.542 37.278 38.000 -0.300 0.000 1.051 33 I HN 0.197 nan 8.210 nan 0.000 0.409 34 K N 0.946 121.260 120.400 -0.144 0.000 2.057 34 K HA -0.188 4.132 4.320 0.000 0.000 0.207 34 K C 2.177 178.731 176.600 -0.077 0.000 1.049 34 K CA 1.731 57.956 56.287 -0.104 0.000 0.931 34 K CB -1.033 31.407 32.500 -0.100 0.000 0.714 34 K HN 0.333 nan 8.250 nan 0.000 0.440 35 R N 0.163 120.617 120.500 -0.075 0.000 2.083 35 R HA -0.115 4.225 4.340 0.000 0.000 0.237 35 R C 2.604 178.875 176.300 -0.048 0.000 1.137 35 R CA 1.759 57.826 56.100 -0.056 0.000 0.951 35 R CB -0.182 30.086 30.300 -0.053 0.000 0.851 35 R HN 0.509 nan 8.270 nan 0.000 0.434 36 R N -0.208 120.260 120.500 -0.054 0.000 2.148 36 R HA -0.072 4.268 4.340 0.000 0.000 0.227 36 R C 2.438 178.715 176.300 -0.039 0.000 1.103 36 R CA 1.513 57.587 56.100 -0.043 0.000 0.983 36 R CB -0.117 30.156 30.300 -0.045 0.000 0.874 36 R HN 0.342 nan 8.270 nan 0.000 0.451 37 S N 0.431 116.103 115.700 -0.046 0.000 2.425 37 S HA 0.066 4.536 4.470 0.000 0.000 0.225 37 S C 1.307 175.888 174.600 -0.032 0.000 1.024 37 S CA 0.434 58.611 58.200 -0.039 0.000 0.951 37 S CB -0.512 62.660 63.200 -0.047 0.000 0.796 37 S HN 0.174 nan 8.310 nan 0.000 0.498 38 L N 0.000 121.203 121.223 -0.034 0.000 2.949 38 L HA 0.000 4.340 4.340 0.000 0.000 0.249 38 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 38 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 38 L HN 0.000 nan 8.230 nan 0.000 0.502