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 2j0s_1_T DATA FIRST_RESID 169 DATA SEQUENCE HLDDDEDRKN PAYIPRKGLF FEHDLRGQXX XXXXXXXXXX XXXXXXEGRW DATA SEQUENCE EHDKFREDEQ AP 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 169 H HA 0.000 nan 4.556 nan 0.000 0.296 169 H C 0.000 175.332 175.328 0.007 0.000 0.993 169 H CA 0.000 56.050 56.048 0.003 0.000 1.023 169 H CB 0.000 29.764 29.762 0.004 0.000 1.292 170 L N 3.854 124.755 121.223 -0.537 0.000 2.307 170 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 170 L C 0.416 176.933 176.870 -0.589 0.000 1.051 170 L CA -0.838 53.746 54.840 -0.427 0.000 0.804 170 L CB 1.157 43.105 42.059 -0.186 0.000 1.197 170 L HN 0.680 nan 8.230 nan 0.000 0.431 171 D N 1.272 121.472 120.400 -0.334 0.000 2.368 171 D HA -0.059 4.581 4.640 -0.000 0.000 0.240 171 D C 0.832 177.094 176.300 -0.062 0.000 1.169 171 D CA -0.134 53.780 54.000 -0.143 0.000 0.906 171 D CB 0.951 41.739 40.800 -0.019 0.000 1.187 171 D HN 0.481 nan 8.370 nan 0.000 0.435 172 D N 0.551 120.950 120.400 -0.002 0.000 2.170 172 D HA -0.218 4.421 4.640 -0.000 0.000 0.193 172 D C 1.314 177.655 176.300 0.068 0.000 1.004 172 D CA 1.388 55.407 54.000 0.031 0.000 0.860 172 D CB -0.144 40.680 40.800 0.042 0.000 0.931 172 D HN 0.655 nan 8.370 nan 0.000 0.448 173 D N 0.269 120.701 120.400 0.053 0.000 2.348 173 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 173 D C 0.982 177.350 176.300 0.113 0.000 0.970 173 D CA 0.611 54.645 54.000 0.056 0.000 0.889 173 D CB -0.309 40.493 40.800 0.004 0.000 0.912 173 D HN 0.323 nan 8.370 nan 0.000 0.524 174 E N -0.232 120.048 120.200 0.133 0.000 2.526 174 E HA 0.042 4.392 4.350 -0.000 0.000 0.208 174 E C -0.334 176.379 176.600 0.189 0.000 0.997 174 E CA -0.281 56.232 56.400 0.189 0.000 0.961 174 E CB 0.548 30.277 29.700 0.048 0.000 1.030 174 E HN 0.033 nan 8.360 nan 0.000 0.483 175 D N 1.193 121.664 120.400 0.118 0.000 2.428 175 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 175 D C 0.922 177.068 176.300 -0.256 0.000 1.123 175 D CA -0.153 53.814 54.000 -0.056 0.000 0.869 175 D CB 0.471 41.241 40.800 -0.050 0.000 1.032 175 D HN -0.108 nan 8.370 nan 0.000 0.506 176 R N 1.791 121.913 120.500 -0.630 0.000 2.153 176 R HA -0.162 4.178 4.340 -0.000 0.000 0.252 176 R C 1.412 177.422 176.300 -0.483 0.000 1.158 176 R CA 1.285 56.758 56.100 -1.044 0.000 0.975 176 R CB 0.032 29.944 30.300 -0.647 0.000 0.871 176 R HN 0.211 nan 8.270 nan 0.000 0.450 177 K N 0.068 120.319 120.400 -0.249 0.000 2.426 177 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 177 K C 0.584 177.146 176.600 -0.063 0.000 1.028 177 K CA -0.094 56.117 56.287 -0.126 0.000 1.047 177 K CB -0.475 31.972 32.500 -0.088 0.000 0.821 177 K HN 0.274 nan 8.250 nan 0.000 0.513 178 N N 1.427 120.101 118.700 -0.043 0.000 2.499 178 N HA 0.113 4.853 4.740 -0.000 0.000 0.281 178 N C -1.878 173.670 175.510 0.062 0.000 1.098 178 N CA -1.926 51.135 53.050 0.019 0.000 0.979 178 N CB 1.797 40.307 38.487 0.037 0.000 1.121 178 N HN -0.043 nan 8.380 nan 0.000 0.466 179 P HA -0.079 nan 4.420 nan 0.000 0.220 179 P C 0.530 177.878 177.300 0.080 0.000 1.148 179 P CA 0.855 63.991 63.100 0.060 0.000 0.803 179 P CB 0.175 31.898 31.700 0.037 0.000 0.782 180 A N -1.358 121.510 122.820 0.079 0.000 2.235 180 A HA -0.056 4.264 4.320 -0.000 0.000 0.208 180 A C 0.850 178.493 177.584 0.099 0.000 1.172 180 A CA -0.454 51.626 52.037 0.071 0.000 0.786 180 A CB -1.559 17.472 19.000 0.052 0.000 0.804 180 A HN 0.209 nan 8.150 nan 0.000 0.479 181 Y N 0.561 120.862 120.300 0.001 0.000 2.895 181 Y HA 0.139 4.689 4.550 -0.000 0.000 0.334 181 Y C -0.113 175.795 175.900 0.014 0.000 1.261 181 Y CA 0.493 58.594 58.100 0.001 0.000 1.560 181 Y CB 0.137 38.596 38.460 -0.002 0.000 1.253 181 Y HN 0.223 nan 8.280 nan 0.000 0.582 182 I N 9.712 129.946 120.570 -0.560 0.000 2.388 182 I HA 0.243 4.413 4.170 -0.000 0.000 0.281 182 I C -2.286 173.381 176.117 -0.750 0.000 1.046 182 I CA -2.207 58.813 61.300 -0.465 0.000 1.187 182 I CB 0.801 38.684 38.000 -0.195 0.000 1.351 182 I HN 0.508 nan 8.210 nan 0.000 0.472 183 P HA 0.151 nan 4.420 nan 0.000 0.263 183 P C 0.025 177.373 177.300 0.080 0.000 1.195 183 P CA 0.117 63.045 63.100 -0.287 0.000 0.762 183 P CB 0.576 32.277 31.700 0.002 0.000 0.799 184 R N 1.306 121.770 120.500 -0.060 0.000 2.544 184 R HA 0.184 4.523 4.340 -0.000 0.000 0.303 184 R C 0.620 176.650 176.300 -0.449 0.000 0.939 184 R CA -0.119 55.746 56.100 -0.391 0.000 1.102 184 R CB 0.619 30.493 30.300 -0.710 0.000 1.440 184 R HN 0.270 nan 8.270 nan 0.000 0.532 185 K N 1.537 121.851 120.400 -0.144 0.000 2.248 185 K HA 0.649 4.968 4.320 -0.000 0.000 0.281 185 K C 0.054 176.603 176.600 -0.085 0.000 1.054 185 K CA 0.038 56.255 56.287 -0.116 0.000 0.903 185 K CB 0.944 33.442 32.500 -0.003 0.000 1.077 185 K HN 0.345 nan 8.250 nan 0.000 0.474 186 G N 0.230 108.900 108.800 -0.217 0.000 2.316 186 G HA2 0.096 4.056 3.960 -0.000 0.000 0.468 186 G HA3 0.096 4.056 3.960 -0.000 0.000 0.468 186 G C 0.354 175.041 174.900 -0.355 0.000 1.523 186 G CA -0.391 44.609 45.100 -0.166 0.000 0.972 186 G HN 0.688 nan 8.290 nan 0.000 0.667 187 L N 0.854 122.029 121.223 -0.081 0.000 2.265 187 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 187 L C 2.879 179.710 176.870 -0.065 0.000 1.117 187 L CA 2.040 56.847 54.840 -0.054 0.000 0.782 187 L CB -0.577 41.500 42.059 0.030 0.000 0.914 187 L HN 0.708 nan 8.230 nan 0.000 0.441 188 F N -0.985 118.998 119.950 0.056 0.000 2.250 188 F HA -0.166 4.361 4.527 0.000 0.000 0.301 188 F C 1.082 176.909 175.800 0.044 0.000 1.077 188 F CA -0.032 57.991 58.000 0.038 0.000 1.348 188 F CB -1.062 37.967 39.000 0.048 0.000 1.040 188 F HN -0.141 nan 8.300 nan 0.000 0.509 189 F N 3.038 122.490 119.950 -0.830 0.000 2.439 189 F HA 0.247 4.774 4.527 -0.000 0.000 0.356 189 F C 0.560 176.180 175.800 -0.299 0.000 1.161 189 F CA -0.514 57.197 58.000 -0.482 0.000 1.151 189 F CB 0.037 38.702 39.000 -0.557 0.000 1.222 189 F HN 0.058 nan 8.300 nan 0.000 0.558 190 E N 4.765 124.536 120.200 -0.715 0.000 2.499 190 E HA 0.072 4.422 4.350 -0.000 0.000 0.207 190 E C -0.395 175.790 176.600 -0.692 0.000 1.034 190 E CA -0.196 55.872 56.400 -0.553 0.000 1.098 190 E CB 0.060 29.516 29.700 -0.407 0.000 1.148 190 E HN 0.558 nan 8.360 nan 0.000 0.447 191 H N 0.367 119.029 119.070 -0.680 0.000 2.533 191 H HA 0.203 4.759 4.556 -0.000 0.000 0.343 191 H C -0.417 174.809 175.328 -0.170 0.000 1.160 191 H CA -0.719 55.054 56.048 -0.458 0.000 1.218 191 H CB 1.480 30.861 29.762 -0.636 0.000 1.566 191 H HN 0.050 nan 8.280 nan 0.000 0.522 192 D N 1.273 121.712 120.400 0.066 0.000 2.302 192 D HA 0.258 4.897 4.640 -0.000 0.000 0.248 192 D C -0.633 175.737 176.300 0.116 0.000 1.094 192 D CA -0.207 53.835 54.000 0.070 0.000 0.897 192 D CB 0.624 41.447 40.800 0.038 0.000 1.200 192 D HN 0.279 nan 8.370 nan 0.000 0.429 193 L N 3.983 125.273 121.223 0.111 0.000 2.406 193 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 193 L C 1.156 178.060 176.870 0.056 0.000 0.980 193 L CA -0.565 54.335 54.840 0.099 0.000 0.831 193 L CB 2.072 44.205 42.059 0.123 0.000 1.253 193 L HN 0.404 nan 8.230 nan 0.000 0.406 194 R N 1.582 122.106 120.500 0.040 0.000 2.369 194 R HA 0.181 4.521 4.340 -0.000 0.000 0.210 194 R C 1.324 177.635 176.300 0.019 0.000 0.881 194 R CA 0.375 56.491 56.100 0.026 0.000 1.031 194 R CB 0.756 31.068 30.300 0.020 0.000 1.184 194 R HN 0.734 nan 8.270 nan 0.000 0.581 195 G N 2.709 111.520 108.800 0.019 0.000 3.591 195 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.282 195 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.282 195 G C 0.096 175.003 174.900 0.010 0.000 1.238 195 G CA -0.413 44.695 45.100 0.013 0.000 0.993 195 G HN 0.151 nan 8.290 nan 0.000 0.542 216 G N 2.291 111.123 108.800 0.054 0.000 2.485 216 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.315 216 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.315 216 G C 0.560 175.544 174.900 0.140 0.000 0.914 216 G CA 1.222 46.370 45.100 0.080 0.000 0.889 216 G HN 0.676 nan 8.290 nan 0.000 0.512 217 R N -1.524 119.053 120.500 0.128 0.000 2.490 217 R HA 0.263 4.603 4.340 -0.000 0.000 0.278 217 R C -0.074 176.388 176.300 0.269 0.000 1.069 217 R CA -0.638 55.567 56.100 0.176 0.000 1.080 217 R CB 0.526 30.887 30.300 0.101 0.000 1.030 217 R HN 0.242 nan 8.270 nan 0.000 0.491 218 W N 2.176 123.451 121.300 -0.042 0.000 2.253 218 W HA 0.109 4.769 4.660 0.000 0.000 0.322 218 W C 0.353 176.814 176.519 -0.096 0.000 1.342 218 W CA -0.036 57.262 57.345 -0.079 0.000 1.218 218 W CB 0.306 29.701 29.460 -0.108 0.000 1.205 218 W HN 0.263 nan 8.180 nan 0.000 0.551 219 E N 2.068 122.303 120.200 0.059 0.000 2.227 219 E HA 0.180 4.530 4.350 -0.000 0.000 0.268 219 E C -0.013 176.544 176.600 -0.071 0.000 0.907 219 E CA -0.798 55.620 56.400 0.032 0.000 0.786 219 E CB 1.254 30.987 29.700 0.055 0.000 1.191 219 E HN 0.427 nan 8.360 nan 0.000 0.411 220 H N 1.975 121.089 119.070 0.074 0.000 2.820 220 H HA 0.001 4.557 4.556 -0.000 0.000 0.291 220 H C 0.235 175.627 175.328 0.106 0.000 1.412 220 H CA 0.046 56.137 56.048 0.073 0.000 1.176 220 H CB -0.182 29.599 29.762 0.031 0.000 1.467 220 H HN 0.448 nan 8.280 nan 0.000 0.517 221 D N 0.074 120.554 120.400 0.134 0.000 2.263 221 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 221 D C 1.364 177.727 176.300 0.106 0.000 0.971 221 D CA 0.761 54.825 54.000 0.106 0.000 0.867 221 D CB 0.142 40.971 40.800 0.049 0.000 0.929 221 D HN 0.182 nan 8.370 nan 0.000 0.492 222 K N -0.686 119.784 120.400 0.116 0.000 2.404 222 K HA 0.095 4.414 4.320 -0.000 0.000 0.194 222 K C 0.044 176.729 176.600 0.141 0.000 1.023 222 K CA -0.426 55.917 56.287 0.094 0.000 1.094 222 K CB 0.038 32.573 32.500 0.059 0.000 0.841 222 K HN 0.251 nan 8.250 nan 0.000 0.523 223 F N 1.989 121.972 119.950 0.055 0.000 2.412 223 F HA 0.156 4.683 4.527 -0.000 0.000 0.348 223 F C -0.001 175.816 175.800 0.029 0.000 1.102 223 F CA -0.203 57.827 58.000 0.049 0.000 1.196 223 F CB 0.591 39.632 39.000 0.068 0.000 1.144 223 F HN -0.244 nan 8.300 nan 0.000 0.541 224 R N 5.409 125.404 120.500 -0.841 0.000 2.569 224 R HA 0.069 4.409 4.340 -0.000 0.000 0.293 224 R C 0.530 176.337 176.300 -0.821 0.000 1.186 224 R CA -0.476 55.245 56.100 -0.630 0.000 0.956 224 R CB 1.609 31.740 30.300 -0.282 0.000 1.196 224 R HN 0.813 nan 8.270 nan 0.000 0.444 225 E N 1.175 120.924 120.200 -0.751 0.000 2.147 225 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 225 E C 0.987 177.452 176.600 -0.225 0.000 1.005 225 E CA 2.265 58.424 56.400 -0.402 0.000 0.810 225 E CB 0.264 29.904 29.700 -0.100 0.000 0.736 225 E HN 0.573 nan 8.360 nan 0.000 0.460 226 D N 0.800 121.089 120.400 -0.185 0.000 2.087 226 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 226 D C 1.488 177.722 176.300 -0.110 0.000 0.993 226 D CA 1.498 55.430 54.000 -0.113 0.000 0.828 226 D CB -0.780 39.968 40.800 -0.088 0.000 0.968 226 D HN 0.501 nan 8.370 nan 0.000 0.448 227 E N 0.155 120.272 120.200 -0.138 0.000 2.416 227 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 227 E C 0.912 177.447 176.600 -0.108 0.000 1.091 227 E CA 0.227 56.564 56.400 -0.106 0.000 0.889 227 E CB 0.150 29.793 29.700 -0.095 0.000 1.015 227 E HN 0.052 nan 8.360 nan 0.000 0.479 228 Q N 0.343 120.064 119.800 -0.131 0.000 2.093 228 Q HA 0.360 4.699 4.340 -0.000 0.000 0.217 228 Q C -0.422 175.574 176.000 -0.007 0.000 0.785 228 Q CA 0.014 55.767 55.803 -0.084 0.000 1.038 228 Q CB 1.359 29.970 28.738 -0.212 0.000 1.190 228 Q HN 0.388 nan 8.270 nan 0.000 0.468 229 A N 0.440 123.250 122.820 -0.017 0.000 2.248 229 A HA 0.814 5.134 4.320 -0.000 0.000 0.316 229 A C -1.809 175.780 177.584 0.008 0.000 1.101 229 A CA -0.999 51.042 52.037 0.008 0.000 0.875 229 A CB -0.373 18.627 19.000 -0.001 0.000 1.207 229 A HN 0.268 nan 8.150 nan 0.000 0.504 230 P HA 0.000 nan 4.420 nan 0.000 0.000 230 P CA 0.000 63.106 63.100 0.010 0.000 0.000 230 P CB 0.000 31.707 31.700 0.012 0.000 0.000