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 3h01_1_A DATA FIRST_RESID 1 DATA SEQUENCE EWDREINNYT SLIHSLIEES QNQQEKLEQE LLELDKWASL WNWFNITNWL DATA SEQUENCE WYIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.521 176.600 -0.131 0.000 1.382 1 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 W N 1.112 122.421 121.300 0.015 0.000 2.424 2 W HA -0.116 4.549 4.660 0.009 0.000 0.264 2 W C 1.361 177.897 176.519 0.027 0.000 1.229 2 W CA 0.769 58.126 57.345 0.020 0.000 1.208 2 W CB 0.073 29.545 29.460 0.021 0.000 1.127 2 W HN 0.436 nan 8.180 nan 0.000 0.588 3 D N -0.216 120.308 120.400 0.207 0.000 2.182 3 D HA -0.193 4.454 4.640 0.011 0.000 0.201 3 D C 2.049 178.416 176.300 0.112 0.000 0.986 3 D CA 1.160 55.244 54.000 0.140 0.000 0.847 3 D CB -0.449 40.406 40.800 0.091 0.000 0.942 3 D HN 0.211 nan 8.370 nan 0.000 0.467 4 R N 0.901 121.445 120.500 0.074 0.000 2.080 4 R HA -0.199 4.147 4.340 0.011 0.000 0.236 4 R C 1.847 178.200 176.300 0.089 0.000 1.137 4 R CA 1.588 57.718 56.100 0.049 0.000 0.943 4 R CB -0.015 30.280 30.300 -0.008 0.000 0.846 4 R HN -0.010 nan 8.270 nan 0.000 0.431 5 E N 0.474 120.753 120.200 0.131 0.000 2.058 5 E HA -0.161 4.195 4.350 0.011 0.000 0.194 5 E C 1.937 178.670 176.600 0.222 0.000 0.997 5 E CA 1.714 58.229 56.400 0.191 0.000 0.801 5 E CB -0.171 29.737 29.700 0.348 0.000 0.746 5 E HN 0.423 nan 8.360 nan 0.000 0.450 6 I N 1.074 121.779 120.570 0.226 0.000 2.208 6 I HA -0.307 3.870 4.170 0.011 0.000 0.245 6 I C 1.764 177.975 176.117 0.158 0.000 1.097 6 I CA 0.922 62.339 61.300 0.195 0.000 1.363 6 I CB -0.315 37.774 38.000 0.148 0.000 1.051 6 I HN 0.138 nan 8.210 nan 0.000 0.413 7 N N 0.979 119.756 118.700 0.129 0.000 2.142 7 N HA -0.144 4.603 4.740 0.011 0.000 0.186 7 N C 1.517 177.099 175.510 0.121 0.000 1.023 7 N CA 1.378 54.491 53.050 0.106 0.000 0.852 7 N CB -0.667 37.867 38.487 0.079 0.000 0.998 7 N HN 0.471 nan 8.380 nan 0.000 0.424 8 N N -0.341 118.435 118.700 0.127 0.000 2.084 8 N HA -0.191 4.556 4.740 0.011 0.000 0.190 8 N C 1.490 177.114 175.510 0.190 0.000 1.030 8 N CA 0.694 53.820 53.050 0.126 0.000 0.849 8 N CB -0.163 38.382 38.487 0.096 0.000 1.012 8 N HN 0.171 nan 8.380 nan 0.000 0.423 9 Y N 2.231 122.564 120.300 0.055 0.000 2.242 9 Y HA -0.098 4.459 4.550 0.013 0.000 0.291 9 Y C 2.341 178.258 175.900 0.029 0.000 1.137 9 Y CA 1.052 59.177 58.100 0.041 0.000 1.181 9 Y CB -0.759 37.726 38.460 0.041 0.000 0.989 9 Y HN -0.003 nan 8.280 nan 0.000 0.527 10 T N -0.509 114.120 114.554 0.125 0.000 2.708 10 T HA -0.158 4.199 4.350 0.011 0.000 0.266 10 T C 2.168 176.946 174.700 0.129 0.000 1.037 10 T CA 1.881 64.001 62.100 0.033 0.000 1.146 10 T CB -0.343 68.571 68.868 0.078 0.000 0.865 10 T HN 0.306 nan 8.240 nan 0.000 0.435 11 S N 1.449 117.254 115.700 0.174 0.000 2.383 11 S HA -0.017 4.459 4.470 0.011 0.000 0.227 11 S C 1.940 176.636 174.600 0.160 0.000 1.026 11 S CA 0.596 58.908 58.200 0.188 0.000 0.981 11 S CB -0.485 62.788 63.200 0.122 0.000 0.818 11 S HN 0.263 nan 8.310 nan 0.000 0.472 12 L N 2.122 123.432 121.223 0.146 0.000 2.046 12 L HA 0.018 4.365 4.340 0.011 0.000 0.208 12 L C 1.899 178.831 176.870 0.102 0.000 1.077 12 L CA 1.527 56.448 54.840 0.135 0.000 0.747 12 L CB -0.638 41.525 42.059 0.174 0.000 0.896 12 L HN 0.262 nan 8.230 nan 0.000 0.432 13 I N -1.000 119.601 120.570 0.051 0.000 2.163 13 I HA -0.334 3.842 4.170 0.011 0.000 0.243 13 I C 2.489 178.560 176.117 -0.076 0.000 1.085 13 I CA 1.223 62.484 61.300 -0.065 0.000 1.347 13 I CB -0.674 37.190 38.000 -0.226 0.000 1.044 13 I HN 0.382 nan 8.210 nan 0.000 0.408 14 H N 0.205 119.279 119.070 0.008 0.000 2.352 14 H HA -0.125 4.432 4.556 0.002 0.000 0.299 14 H C 2.627 177.964 175.328 0.015 0.000 1.097 14 H CA 1.730 57.783 56.048 0.007 0.000 1.311 14 H CB -0.244 29.522 29.762 0.007 0.000 1.377 14 H HN 0.274 nan 8.280 nan 0.000 0.504 15 S N 0.510 116.297 115.700 0.145 0.000 2.368 15 S HA -0.094 4.383 4.470 0.011 0.000 0.225 15 S C 2.512 177.151 174.600 0.064 0.000 1.030 15 S CA 0.740 58.994 58.200 0.090 0.000 0.999 15 S CB -0.256 62.990 63.200 0.076 0.000 0.844 15 S HN 0.236 nan 8.310 nan 0.000 0.459 16 L N 0.809 122.065 121.223 0.055 0.000 2.056 16 L HA -0.082 4.265 4.340 0.011 0.000 0.207 16 L C 2.211 179.099 176.870 0.030 0.000 1.078 16 L CA 1.081 55.944 54.840 0.039 0.000 0.749 16 L CB -0.576 41.504 42.059 0.036 0.000 0.901 16 L HN 0.282 nan 8.230 nan 0.000 0.433 17 I N -0.096 120.489 120.570 0.026 0.000 2.163 17 I HA -0.310 3.867 4.170 0.011 0.000 0.243 17 I C 2.437 178.577 176.117 0.038 0.000 1.085 17 I CA 1.496 62.811 61.300 0.025 0.000 1.347 17 I CB -0.238 37.776 38.000 0.023 0.000 1.044 17 I HN 0.282 nan 8.210 nan 0.000 0.408 18 E N 0.232 120.464 120.200 0.054 0.000 2.072 18 E HA -0.278 4.079 4.350 0.011 0.000 0.191 18 E C 2.007 178.627 176.600 0.033 0.000 0.985 18 E CA 1.238 57.665 56.400 0.045 0.000 0.801 18 E CB -0.054 29.675 29.700 0.049 0.000 0.750 18 E HN 0.343 nan 8.360 nan 0.000 0.452 19 E N 0.656 120.876 120.200 0.033 0.000 2.077 19 E HA -0.184 4.173 4.350 0.011 0.000 0.193 19 E C 2.019 178.633 176.600 0.023 0.000 0.989 19 E CA 1.484 57.900 56.400 0.027 0.000 0.800 19 E CB -0.296 29.421 29.700 0.027 0.000 0.746 19 E HN 0.067 nan 8.360 nan 0.000 0.452 20 S N -0.721 114.992 115.700 0.022 0.000 2.368 20 S HA -0.198 4.279 4.470 0.011 0.000 0.225 20 S C 1.942 176.553 174.600 0.018 0.000 1.030 20 S CA 1.503 59.714 58.200 0.018 0.000 0.999 20 S CB -0.227 62.982 63.200 0.015 0.000 0.844 20 S HN 0.390 nan 8.310 nan 0.000 0.459 21 Q N 0.604 120.416 119.800 0.020 0.000 2.084 21 Q HA -0.076 4.270 4.340 0.011 0.000 0.202 21 Q C 2.039 178.049 176.000 0.018 0.000 0.978 21 Q CA 1.534 57.348 55.803 0.019 0.000 0.844 21 Q CB -0.273 28.478 28.738 0.022 0.000 0.898 21 Q HN 0.507 nan 8.270 nan 0.000 0.426 22 N N 0.747 119.459 118.700 0.019 0.000 2.149 22 N HA -0.175 4.572 4.740 0.011 0.000 0.188 22 N C 1.652 177.172 175.510 0.017 0.000 1.019 22 N CA 1.204 54.265 53.050 0.018 0.000 0.857 22 N CB -0.141 38.357 38.487 0.018 0.000 0.997 22 N HN 0.348 nan 8.380 nan 0.000 0.426 23 Q N 0.530 120.340 119.800 0.017 0.000 2.079 23 Q HA -0.118 4.228 4.340 0.011 0.000 0.200 23 Q C 2.072 178.081 176.000 0.016 0.000 0.974 23 Q CA 1.008 56.820 55.803 0.016 0.000 0.840 23 Q CB -0.083 28.664 28.738 0.016 0.000 0.898 23 Q HN 0.468 nan 8.270 nan 0.000 0.430 24 Q N 0.804 120.613 119.800 0.016 0.000 2.084 24 Q HA -0.222 4.125 4.340 0.011 0.000 0.202 24 Q C 1.602 177.612 176.000 0.016 0.000 0.978 24 Q CA 1.447 57.259 55.803 0.015 0.000 0.844 24 Q CB 0.162 28.908 28.738 0.014 0.000 0.898 24 Q HN 0.387 nan 8.270 nan 0.000 0.426 25 E N 0.271 120.480 120.200 0.016 0.000 2.077 25 E HA -0.207 4.149 4.350 0.011 0.000 0.193 25 E C 1.918 178.528 176.600 0.018 0.000 0.989 25 E CA 1.111 57.520 56.400 0.016 0.000 0.800 25 E CB -0.029 29.680 29.700 0.015 0.000 0.746 25 E HN 0.201 nan 8.360 nan 0.000 0.452 26 K N 0.935 121.347 120.400 0.018 0.000 2.057 26 K HA -0.136 4.190 4.320 0.011 0.000 0.206 26 K C 2.119 178.733 176.600 0.023 0.000 1.050 26 K CA 0.877 57.176 56.287 0.021 0.000 0.935 26 K CB -0.042 32.470 32.500 0.019 0.000 0.715 26 K HN 0.074 nan 8.250 nan 0.000 0.439 27 L N 0.909 122.145 121.223 0.021 0.000 2.042 27 L HA -0.213 4.133 4.340 0.011 0.000 0.210 27 L C 2.302 179.186 176.870 0.024 0.000 1.076 27 L CA 1.583 56.436 54.840 0.023 0.000 0.749 27 L CB -0.355 41.716 42.059 0.020 0.000 0.893 27 L HN 0.284 nan 8.230 nan 0.000 0.432 28 E N -0.433 119.780 120.200 0.022 0.000 2.077 28 E HA -0.265 4.092 4.350 0.011 0.000 0.193 28 E C 2.266 178.881 176.600 0.025 0.000 0.989 28 E CA 1.195 57.607 56.400 0.021 0.000 0.800 28 E CB -0.050 29.660 29.700 0.017 0.000 0.746 28 E HN 0.529 nan 8.360 nan 0.000 0.452 29 Q N 0.448 120.263 119.800 0.026 0.000 2.119 29 Q HA -0.168 4.178 4.340 0.011 0.000 0.201 29 Q C 1.980 178.006 176.000 0.042 0.000 0.972 29 Q CA 1.139 56.961 55.803 0.031 0.000 0.847 29 Q CB 0.018 28.773 28.738 0.029 0.000 0.903 29 Q HN 0.316 nan 8.270 nan 0.000 0.433 30 E N 0.613 120.838 120.200 0.042 0.000 2.051 30 E HA -0.176 4.180 4.350 0.011 0.000 0.192 30 E C 2.020 178.656 176.600 0.060 0.000 0.991 30 E CA 0.930 57.361 56.400 0.052 0.000 0.799 30 E CB -0.083 29.642 29.700 0.042 0.000 0.748 30 E HN 0.304 nan 8.360 nan 0.000 0.449 31 L N 0.625 121.877 121.223 0.048 0.000 2.046 31 L HA -0.206 4.140 4.340 0.011 0.000 0.208 31 L C 2.492 179.393 176.870 0.052 0.000 1.077 31 L CA 0.879 55.748 54.840 0.049 0.000 0.747 31 L CB -0.420 41.661 42.059 0.036 0.000 0.896 31 L HN 0.171 nan 8.230 nan 0.000 0.432 32 L N -0.351 120.897 121.223 0.043 0.000 2.046 32 L HA -0.234 4.112 4.340 0.011 0.000 0.208 32 L C 2.656 179.555 176.870 0.049 0.000 1.077 32 L CA 1.412 56.272 54.840 0.033 0.000 0.747 32 L CB -0.406 41.666 42.059 0.021 0.000 0.896 32 L HN 0.331 nan 8.230 nan 0.000 0.432 33 E N 0.335 120.584 120.200 0.081 0.000 2.072 33 E HA -0.201 4.156 4.350 0.011 0.000 0.191 33 E C 2.369 179.099 176.600 0.218 0.000 0.985 33 E CA 0.817 57.303 56.400 0.143 0.000 0.801 33 E CB 0.030 29.831 29.700 0.169 0.000 0.750 33 E HN 0.414 nan 8.360 nan 0.000 0.452 34 L N 0.989 122.316 121.223 0.174 0.000 2.046 34 L HA -0.197 4.150 4.340 0.011 0.000 0.208 34 L C 2.114 179.091 176.870 0.178 0.000 1.077 34 L CA 1.133 56.089 54.840 0.194 0.000 0.747 34 L CB -0.267 41.869 42.059 0.129 0.000 0.896 34 L HN 0.126 nan 8.230 nan 0.000 0.432 35 D N -0.083 120.383 120.400 0.109 0.000 2.117 35 D HA -0.210 4.436 4.640 0.011 0.000 0.197 35 D C 2.089 178.418 176.300 0.048 0.000 0.987 35 D CA 1.130 55.175 54.000 0.075 0.000 0.829 35 D CB -0.009 40.815 40.800 0.040 0.000 0.961 35 D HN 0.225 nan 8.370 nan 0.000 0.460 36 K N -0.464 119.936 120.400 -0.000 0.000 2.002 36 K HA -0.153 4.173 4.320 0.011 0.000 0.209 36 K C 2.142 178.627 176.600 -0.192 0.000 1.048 36 K CA 1.172 57.362 56.287 -0.161 0.000 0.930 36 K CB -0.223 32.107 32.500 -0.284 0.000 0.714 36 K HN 0.153 nan 8.250 nan 0.000 0.438 37 W N 0.464 121.801 121.300 0.062 0.000 2.436 37 W HA 0.012 4.678 4.660 0.009 0.000 0.284 37 W C 2.303 178.951 176.519 0.216 0.000 1.225 37 W CA 0.768 58.181 57.345 0.113 0.000 1.271 37 W CB -0.107 29.470 29.460 0.195 0.000 1.114 37 W HN 0.234 nan 8.180 nan 0.000 0.559 38 A N 0.371 123.418 122.820 0.378 0.000 1.908 38 A HA -0.278 4.049 4.320 0.011 0.000 0.218 38 A C 2.099 179.833 177.584 0.251 0.000 1.181 38 A CA 2.535 54.762 52.037 0.316 0.000 0.627 38 A CB -1.334 17.789 19.000 0.205 0.000 0.818 38 A HN 0.272 nan 8.150 nan 0.000 0.445 39 S N -0.151 115.632 115.700 0.138 0.000 2.383 39 S HA -0.071 4.406 4.470 0.011 0.000 0.227 39 S C 1.903 176.570 174.600 0.112 0.000 1.026 39 S CA 1.419 59.675 58.200 0.093 0.000 0.981 39 S CB -0.670 62.532 63.200 0.005 0.000 0.818 39 S HN 0.444 nan 8.310 nan 0.000 0.472 40 L N -1.042 120.186 121.223 0.009 0.000 2.109 40 L HA 0.060 4.407 4.340 0.011 0.000 0.207 40 L C 2.614 179.547 176.870 0.104 0.000 1.086 40 L CA 1.250 56.054 54.840 -0.060 0.000 0.760 40 L CB -0.526 41.298 42.059 -0.391 0.000 0.910 40 L HN 0.372 nan 8.230 nan 0.000 0.437 41 W N 0.130 121.646 121.300 0.359 0.000 2.388 41 W HA -0.146 4.520 4.660 0.009 0.000 0.294 41 W C 2.521 179.241 176.519 0.333 0.000 1.212 41 W CA 0.876 58.431 57.345 0.349 0.000 1.271 41 W CB -0.384 29.225 29.460 0.249 0.000 1.126 41 W HN 0.206 nan 8.180 nan 0.000 0.535 42 N N -0.181 118.781 118.700 0.438 0.000 2.120 42 N HA -0.269 4.478 4.740 0.011 0.000 0.188 42 N C 1.471 177.146 175.510 0.274 0.000 1.024 42 N CA 1.937 55.164 53.050 0.295 0.000 0.852 42 N CB -0.739 37.873 38.487 0.209 0.000 1.003 42 N HN 0.255 nan 8.380 nan 0.000 0.424 43 W N 0.212 121.594 121.300 0.137 0.000 2.355 43 W HA -0.162 4.505 4.660 0.011 0.000 0.309 43 W C 1.957 178.577 176.519 0.168 0.000 1.206 43 W CA 1.373 58.779 57.345 0.102 0.000 1.284 43 W CB -0.877 28.606 29.460 0.038 0.000 1.145 43 W HN 0.127 nan 8.180 nan 0.000 0.502 44 F N 2.340 122.271 119.950 -0.031 0.000 2.095 44 F HA -0.283 4.250 4.527 0.011 0.000 0.298 44 F C 2.094 177.799 175.800 -0.158 0.000 1.104 44 F CA 2.525 60.353 58.000 -0.287 0.000 1.232 44 F CB -0.918 38.181 39.000 0.165 0.000 0.987 44 F HN -0.161 nan 8.300 nan 0.000 0.475 45 N N 0.945 119.687 118.700 0.071 0.000 2.142 45 N HA -0.160 4.586 4.740 0.011 0.000 0.186 45 N C 2.105 177.574 175.510 -0.068 0.000 1.023 45 N CA 1.855 54.901 53.050 -0.007 0.000 0.852 45 N CB -0.513 38.067 38.487 0.156 0.000 0.998 45 N HN 0.385 nan 8.380 nan 0.000 0.424 46 I N 0.856 121.377 120.570 -0.080 0.000 2.179 46 I HA -0.234 3.942 4.170 0.011 0.000 0.242 46 I C 1.946 178.028 176.117 -0.058 0.000 1.088 46 I CA 1.073 62.343 61.300 -0.049 0.000 1.357 46 I CB -0.490 37.475 38.000 -0.059 0.000 1.051 46 I HN 0.103 nan 8.210 nan 0.000 0.409 47 T N 0.729 115.069 114.554 -0.356 0.000 2.720 47 T HA -0.150 4.206 4.350 0.011 0.000 0.268 47 T C 1.726 176.286 174.700 -0.233 0.000 1.037 47 T CA 1.411 63.272 62.100 -0.397 0.000 1.144 47 T CB -0.325 68.023 68.868 -0.867 0.000 0.864 47 T HN 0.303 nan 8.240 nan 0.000 0.444 48 N N -0.008 118.495 118.700 -0.330 0.000 2.166 48 N HA -0.096 4.651 4.740 0.011 0.000 0.186 48 N C 1.460 177.064 175.510 0.157 0.000 1.019 48 N CA 0.963 53.901 53.050 -0.187 0.000 0.856 48 N CB -0.405 37.897 38.487 -0.308 0.000 0.993 48 N HN 0.577 nan 8.380 nan 0.000 0.426 49 W N 1.810 123.126 121.300 0.027 0.000 2.388 49 W HA 0.032 4.699 4.660 0.012 0.000 0.294 49 W C 1.797 178.439 176.519 0.205 0.000 1.212 49 W CA 0.698 58.146 57.345 0.172 0.000 1.271 49 W CB -0.251 29.244 29.460 0.058 0.000 1.126 49 W HN -0.039 nan 8.180 nan 0.000 0.535 50 L N -0.380 121.032 121.223 0.316 0.000 2.275 50 L HA -0.140 4.206 4.340 0.011 0.000 0.215 50 L C 2.104 178.973 176.870 -0.001 0.000 1.119 50 L CA 1.008 55.929 54.840 0.136 0.000 0.790 50 L CB -0.922 41.238 42.059 0.168 0.000 0.919 50 L HN 0.163 nan 8.230 nan 0.000 0.443 51 W N 0.345 121.524 121.300 -0.202 0.000 2.342 51 W HA -0.263 4.404 4.660 0.010 0.000 0.297 51 W C 2.009 178.290 176.519 -0.395 0.000 1.213 51 W CA 1.468 58.607 57.345 -0.343 0.000 1.251 51 W CB -0.337 28.815 29.460 -0.514 0.000 1.136 51 W HN 0.128 nan 8.180 nan 0.000 0.526 52 Y N 0.129 120.272 120.300 -0.262 0.000 2.571 52 Y HA 0.069 4.625 4.550 0.010 0.000 0.294 52 Y C 1.138 176.755 175.900 -0.471 0.000 1.141 52 Y CA 0.259 58.089 58.100 -0.452 0.000 1.308 52 Y CB -0.753 37.515 38.460 -0.321 0.000 1.002 52 Y HN -0.309 nan 8.280 nan 0.000 0.551 53 I N 1.085 121.469 120.570 -0.310 0.000 2.587 53 I HA -0.063 4.114 4.170 0.011 0.000 0.284 53 I C 0.538 176.499 176.117 -0.261 0.000 1.134 53 I CA 0.229 61.372 61.300 -0.261 0.000 1.410 53 I CB 0.330 38.207 38.000 -0.205 0.000 1.392 53 I HN -0.110 nan 8.210 nan 0.000 0.545 54 K N 0.000 120.271 120.400 -0.214 0.000 2.780 54 K HA 0.000 4.326 4.320 0.011 0.000 0.191 54 K CA 0.000 56.171 56.287 -0.194 0.000 0.838 54 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 54 K HN 0.000 nan 8.250 nan 0.000 0.543