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 2hyi_1_J DATA FIRST_RESID 176 DATA SEQUENCE RKNPAYIPRK GLFFEHDLRG XXXXXXXXXX XXXXXXXXXX GRWEHDKFRE DATA SEQUENCE DEQAPKSRQE LIALYGYDIR S 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 176 R HA 0.000 nan 4.340 nan 0.000 0.000 176 R C 0.000 175.989 176.300 -0.518 0.000 0.000 176 R CA 0.000 55.423 56.100 -1.128 0.000 0.000 176 R CB 0.000 29.513 30.300 -1.312 0.000 0.000 177 K N 0.342 120.594 120.400 -0.246 0.000 2.334 177 K HA 0.134 4.454 4.320 -0.000 0.000 0.195 177 K C 0.382 176.951 176.600 -0.051 0.000 1.045 177 K CA -0.158 56.057 56.287 -0.121 0.000 1.004 177 K CB 0.180 32.631 32.500 -0.082 0.000 0.837 177 K HN 0.091 nan 8.250 nan 0.000 0.510 178 N N 2.415 121.101 118.700 -0.022 0.000 2.513 178 N HA 0.006 4.746 4.740 -0.000 0.000 0.268 178 N C -1.651 173.909 175.510 0.085 0.000 1.180 178 N CA -1.197 51.877 53.050 0.039 0.000 0.948 178 N CB 1.179 39.704 38.487 0.064 0.000 1.083 178 N HN -0.090 nan 8.380 nan 0.000 0.455 179 P HA -0.067 nan 4.420 nan 0.000 0.221 179 P C 0.475 177.829 177.300 0.091 0.000 1.150 179 P CA 0.863 64.006 63.100 0.072 0.000 0.800 179 P CB 0.153 31.879 31.700 0.043 0.000 0.787 180 A N -1.286 121.587 122.820 0.088 0.000 2.238 180 A HA -0.034 4.286 4.320 -0.000 0.000 0.208 180 A C 0.751 178.397 177.584 0.102 0.000 1.177 180 A CA -0.407 51.675 52.037 0.074 0.000 0.804 180 A CB -1.471 17.561 19.000 0.054 0.000 0.823 180 A HN 0.167 nan 8.150 nan 0.000 0.482 181 Y N 0.485 120.794 120.300 0.015 0.000 2.712 181 Y HA 0.304 4.854 4.550 -0.000 0.000 0.333 181 Y C -0.150 175.768 175.900 0.029 0.000 1.225 181 Y CA -0.128 57.983 58.100 0.019 0.000 1.499 181 Y CB 0.139 38.609 38.460 0.016 0.000 1.288 181 Y HN 0.189 nan 8.280 nan 0.000 0.575 182 I N 9.200 129.334 120.570 -0.726 0.000 2.437 182 I HA 0.272 4.442 4.170 -0.000 0.000 0.279 182 I C -2.327 173.286 176.117 -0.840 0.000 1.028 182 I CA -2.158 58.805 61.300 -0.561 0.000 1.142 182 I CB 1.300 39.164 38.000 -0.226 0.000 1.266 182 I HN 0.539 nan 8.210 nan 0.000 0.461 183 P HA 0.049 nan 4.420 nan 0.000 0.262 183 P C 0.170 177.513 177.300 0.072 0.000 1.182 183 P CA 0.100 63.100 63.100 -0.167 0.000 0.761 183 P CB 0.606 32.393 31.700 0.145 0.000 0.795 184 R N 2.056 122.533 120.500 -0.037 0.000 2.492 184 R HA 0.071 4.411 4.340 -0.000 0.000 0.219 184 R C 0.347 176.389 176.300 -0.430 0.000 0.886 184 R CA 0.274 56.169 56.100 -0.342 0.000 1.003 184 R CB -0.072 29.926 30.300 -0.503 0.000 1.345 184 R HN 0.490 nan 8.270 nan 0.000 0.631 185 K N 0.758 121.056 120.400 -0.170 0.000 2.312 185 K HA 0.547 4.866 4.320 -0.000 0.000 0.287 185 K C 0.010 176.485 176.600 -0.208 0.000 1.062 185 K CA 0.070 56.260 56.287 -0.162 0.000 0.934 185 K CB 1.235 33.720 32.500 -0.026 0.000 1.027 185 K HN 0.091 nan 8.250 nan 0.000 0.478 186 G N 1.784 110.383 108.800 -0.336 0.000 2.345 186 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.310 186 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.310 186 G C -0.058 174.597 174.900 -0.408 0.000 1.476 186 G CA -1.004 43.887 45.100 -0.348 0.000 0.978 186 G HN 0.489 nan 8.290 nan 0.000 0.656 187 L N 0.514 121.651 121.223 -0.144 0.000 2.362 187 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 187 L C 2.621 179.454 176.870 -0.061 0.000 1.134 187 L CA 1.486 56.285 54.840 -0.068 0.000 0.807 187 L CB -0.529 41.544 42.059 0.022 0.000 0.927 187 L HN 0.629 nan 8.230 nan 0.000 0.447 188 F N -1.716 118.272 119.950 0.064 0.000 2.604 188 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 188 F C 0.903 176.736 175.800 0.055 0.000 1.131 188 F CA -0.530 57.496 58.000 0.043 0.000 1.457 188 F CB -0.815 38.214 39.000 0.049 0.000 1.095 188 F HN -0.148 nan 8.300 nan 0.000 0.574 189 F N 2.824 122.418 119.950 -0.593 0.000 2.377 189 F HA 0.330 4.857 4.527 -0.000 0.000 0.360 189 F C 0.748 176.399 175.800 -0.248 0.000 1.147 189 F CA -0.900 56.892 58.000 -0.347 0.000 1.170 189 F CB 0.069 38.821 39.000 -0.413 0.000 1.339 189 F HN 0.032 nan 8.300 nan 0.000 0.552 190 E N 3.388 123.242 120.200 -0.577 0.000 2.437 190 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 190 E C -0.020 176.212 176.600 -0.613 0.000 1.054 190 E CA -0.056 56.051 56.400 -0.489 0.000 0.874 190 E CB -0.005 29.478 29.700 -0.361 0.000 1.011 190 E HN 0.541 nan 8.360 nan 0.000 0.474 191 H N 0.488 119.154 119.070 -0.674 0.000 2.505 191 H HA 0.140 4.696 4.556 -0.000 0.000 0.355 191 H C -0.332 174.903 175.328 -0.156 0.000 1.179 191 H CA -0.416 55.363 56.048 -0.449 0.000 1.343 191 H CB 0.950 30.346 29.762 -0.610 0.000 1.501 191 H HN 0.006 nan 8.280 nan 0.000 0.569 192 D N 1.433 121.880 120.400 0.078 0.000 2.225 192 D HA 0.221 4.861 4.640 -0.000 0.000 0.248 192 D C -0.712 175.663 176.300 0.125 0.000 1.096 192 D CA -0.393 53.657 54.000 0.083 0.000 0.863 192 D CB 0.462 41.289 40.800 0.045 0.000 1.156 192 D HN 0.272 nan 8.370 nan 0.000 0.450 193 L N 4.677 125.982 121.223 0.137 0.000 2.316 193 L HA 0.492 4.832 4.340 -0.000 0.000 0.280 193 L C 0.459 177.369 176.870 0.068 0.000 1.006 193 L CA -0.727 54.187 54.840 0.122 0.000 0.836 193 L CB 1.263 43.411 42.059 0.149 0.000 1.221 193 L HN 0.247 nan 8.230 nan 0.000 0.418 194 R N 1.622 122.152 120.500 0.049 0.000 2.598 194 R HA 0.681 5.021 4.340 -0.000 0.000 0.279 194 R C 0.475 176.789 176.300 0.023 0.000 0.984 194 R CA -0.366 55.753 56.100 0.031 0.000 0.999 194 R CB 1.612 31.927 30.300 0.025 0.000 1.114 194 R HN 0.744 nan 8.270 nan 0.000 0.493 217 R N 0.272 120.840 120.500 0.113 0.000 2.817 217 R HA 0.103 4.443 4.340 -0.000 0.000 0.264 217 R C -0.198 176.272 176.300 0.283 0.000 1.009 217 R CA 0.284 56.467 56.100 0.137 0.000 1.133 217 R CB 0.589 30.930 30.300 0.069 0.000 1.013 217 R HN 0.506 nan 8.270 nan 0.000 0.453 218 W N 0.656 121.918 121.300 -0.064 0.000 2.375 218 W HA 0.284 4.944 4.660 -0.000 0.000 0.336 218 W C 0.256 176.688 176.519 -0.145 0.000 1.160 218 W CA -0.258 57.026 57.345 -0.101 0.000 1.266 218 W CB 0.634 30.020 29.460 -0.124 0.000 1.195 218 W HN 0.335 nan 8.180 nan 0.000 0.599 219 E N 0.244 120.466 120.200 0.036 0.000 2.367 219 E HA 0.159 4.509 4.350 -0.000 0.000 0.273 219 E C -0.871 175.648 176.600 -0.136 0.000 0.903 219 E CA -0.882 55.489 56.400 -0.048 0.000 0.764 219 E CB 1.468 31.186 29.700 0.030 0.000 1.252 219 E HN 0.409 nan 8.360 nan 0.000 0.446 220 H N 0.315 119.440 119.070 0.090 0.000 2.704 220 H HA 0.042 4.598 4.556 -0.000 0.000 0.315 220 H C 0.578 175.980 175.328 0.124 0.000 1.117 220 H CA 0.119 56.222 56.048 0.092 0.000 1.129 220 H CB -0.333 29.455 29.762 0.043 0.000 1.439 220 H HN 0.448 nan 8.280 nan 0.000 0.528 221 D N 0.321 120.804 120.400 0.139 0.000 2.311 221 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 221 D C 1.129 177.494 176.300 0.108 0.000 0.972 221 D CA 1.092 55.159 54.000 0.111 0.000 0.887 221 D CB 0.113 40.945 40.800 0.053 0.000 0.915 221 D HN 0.284 nan 8.370 nan 0.000 0.497 222 K N -0.987 119.487 120.400 0.123 0.000 2.387 222 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 222 K C -0.304 176.381 176.600 0.142 0.000 1.022 222 K CA -0.540 55.805 56.287 0.096 0.000 1.128 222 K CB 0.148 32.685 32.500 0.062 0.000 0.853 222 K HN 0.166 nan 8.250 nan 0.000 0.523 223 F N 2.103 122.087 119.950 0.057 0.000 2.438 223 F HA 0.251 4.778 4.527 -0.000 0.000 0.356 223 F C -0.041 175.777 175.800 0.030 0.000 1.099 223 F CA -0.842 57.187 58.000 0.049 0.000 1.185 223 F CB 0.567 39.605 39.000 0.063 0.000 1.115 223 F HN -0.238 nan 8.300 nan 0.000 0.526 224 R N 5.549 125.550 120.500 -0.832 0.000 2.467 224 R HA 0.191 4.531 4.340 -0.000 0.000 0.299 224 R C 0.759 176.503 176.300 -0.927 0.000 1.120 224 R CA -0.364 55.319 56.100 -0.695 0.000 0.940 224 R CB 0.309 30.427 30.300 -0.303 0.000 1.161 224 R HN 0.890 nan 8.270 nan 0.000 0.506 225 E N 1.912 121.499 120.200 -1.021 0.000 2.114 225 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 225 E C 0.360 176.814 176.600 -0.244 0.000 1.008 225 E CA 1.755 57.841 56.400 -0.525 0.000 0.810 225 E CB 0.257 29.891 29.700 -0.110 0.000 0.739 225 E HN 0.661 nan 8.360 nan 0.000 0.456 226 D N -0.127 120.153 120.400 -0.200 0.000 2.348 226 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 226 D C 0.745 176.979 176.300 -0.111 0.000 0.970 226 D CA 0.753 54.685 54.000 -0.114 0.000 0.889 226 D CB 0.175 40.923 40.800 -0.087 0.000 0.912 226 D HN 0.355 nan 8.370 nan 0.000 0.524 227 E N -0.810 119.293 120.200 -0.161 0.000 2.498 227 E HA 0.096 4.446 4.350 -0.000 0.000 0.203 227 E C 0.588 177.131 176.600 -0.095 0.000 1.013 227 E CA -0.050 56.281 56.400 -0.115 0.000 0.927 227 E CB 0.644 30.274 29.700 -0.117 0.000 1.012 227 E HN 0.075 nan 8.360 nan 0.000 0.482 228 Q N 0.562 120.295 119.800 -0.111 0.000 2.182 228 Q HA 0.348 4.688 4.340 -0.000 0.000 0.270 228 Q C -0.330 175.686 176.000 0.028 0.000 0.861 228 Q CA -0.139 55.652 55.803 -0.020 0.000 1.098 228 Q CB 1.374 30.134 28.738 0.037 0.000 1.188 228 Q HN 0.129 nan 8.270 nan 0.000 0.464 229 A N 1.976 124.799 122.820 0.005 0.000 2.269 229 A HA 0.757 5.077 4.320 -0.000 0.000 0.319 229 A C -1.993 175.602 177.584 0.018 0.000 1.110 229 A CA -1.139 50.909 52.037 0.018 0.000 0.847 229 A CB 0.019 19.023 19.000 0.006 0.000 1.161 229 A HN 0.050 nan 8.150 nan 0.000 0.497 230 P HA 0.171 nan 4.420 nan 0.000 0.271 230 P C -0.754 176.556 177.300 0.017 0.000 1.218 230 P CA -0.161 62.951 63.100 0.021 0.000 0.780 230 P CB 0.418 32.130 31.700 0.021 0.000 0.901 231 K N 0.959 121.372 120.400 0.021 0.000 2.469 231 K HA 0.124 4.444 4.320 -0.000 0.000 0.274 231 K C 1.063 177.674 176.600 0.019 0.000 0.983 231 K CA -0.032 56.267 56.287 0.020 0.000 0.974 231 K CB 0.112 32.631 32.500 0.033 0.000 0.913 231 K HN 0.590 nan 8.250 nan 0.000 0.493 232 S N 1.590 117.298 115.700 0.013 0.000 2.614 232 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 232 S C 1.190 175.801 174.600 0.019 0.000 1.303 232 S CA -0.560 57.648 58.200 0.013 0.000 1.000 232 S CB 1.190 64.395 63.200 0.007 0.000 0.935 232 S HN 0.783 nan 8.310 nan 0.000 0.551 233 R N 0.500 121.012 120.500 0.020 0.000 2.152 233 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 233 R C 1.750 178.065 176.300 0.025 0.000 1.117 233 R CA 1.368 57.484 56.100 0.026 0.000 0.981 233 R CB -0.630 29.687 30.300 0.027 0.000 0.870 233 R HN 0.634 nan 8.270 nan 0.000 0.451 234 Q N 1.159 120.969 119.800 0.017 0.000 2.046 234 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 234 Q C 1.883 177.884 176.000 0.002 0.000 0.975 234 Q CA 2.043 57.852 55.803 0.011 0.000 0.836 234 Q CB 0.010 28.751 28.738 0.005 0.000 0.896 234 Q HN 0.522 nan 8.270 nan 0.000 0.428 235 E N 0.022 120.222 120.200 -0.000 0.000 2.058 235 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 235 E C 1.966 178.554 176.600 -0.019 0.000 0.997 235 E CA 1.152 57.543 56.400 -0.015 0.000 0.801 235 E CB -0.230 29.465 29.700 -0.007 0.000 0.746 235 E HN 0.321 nan 8.360 nan 0.000 0.450 236 L N 0.684 121.925 121.223 0.030 0.000 1.948 236 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 236 L C 2.626 179.532 176.870 0.060 0.000 1.074 236 L CA 1.221 56.124 54.840 0.105 0.000 0.753 236 L CB -0.631 41.496 42.059 0.113 0.000 0.888 236 L HN 0.148 nan 8.230 nan 0.000 0.432 237 I N 0.160 120.755 120.570 0.040 0.000 2.381 237 I HA -0.338 3.831 4.170 -0.000 0.000 0.255 237 I C 2.779 178.900 176.117 0.008 0.000 1.140 237 I CA 1.089 62.413 61.300 0.039 0.000 1.404 237 I CB -0.554 37.480 38.000 0.056 0.000 1.075 237 I HN 0.294 nan 8.210 nan 0.000 0.433 238 A N 1.599 124.404 122.820 -0.026 0.000 1.858 238 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 238 A C 2.187 179.707 177.584 -0.107 0.000 1.190 238 A CA 2.011 54.017 52.037 -0.053 0.000 0.617 238 A CB -0.761 18.204 19.000 -0.057 0.000 0.827 238 A HN 0.549 nan 8.150 nan 0.000 0.443 239 L N -5.630 115.462 121.223 -0.219 0.000 2.529 239 L HA 0.337 4.677 4.340 -0.000 0.000 0.223 239 L C 1.600 178.180 176.870 -0.483 0.000 1.113 239 L CA 0.720 55.332 54.840 -0.380 0.000 0.861 239 L CB -0.166 41.566 42.059 -0.545 0.000 1.012 239 L HN 0.208 nan 8.230 nan 0.000 0.461 240 Y N 0.651 120.890 120.300 -0.103 0.000 2.430 240 Y HA 0.540 5.090 4.550 -0.000 0.000 0.254 240 Y C 1.944 177.765 175.900 -0.132 0.000 1.088 240 Y CA -0.298 57.694 58.100 -0.180 0.000 1.267 240 Y CB 0.692 38.940 38.460 -0.354 0.000 1.204 240 Y HN 0.161 nan 8.280 nan 0.000 0.515 241 G N 0.140 108.989 108.800 0.081 0.000 2.176 241 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 241 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 241 G C -0.222 174.863 174.900 0.308 0.000 0.979 241 G CA 0.389 45.597 45.100 0.180 0.000 0.641 241 G HN 0.574 nan 8.290 nan 0.000 0.530 242 Y N -2.480 117.879 120.300 0.098 0.000 2.583 242 Y HA 0.527 5.077 4.550 0.000 0.000 0.330 242 Y C -0.757 175.186 175.900 0.072 0.000 1.185 242 Y CA -1.330 56.809 58.100 0.065 0.000 1.107 242 Y CB 0.287 38.773 38.460 0.042 0.000 1.344 242 Y HN 0.111 nan 8.280 nan 0.000 0.463 243 D N 4.032 124.518 120.400 0.143 0.000 2.380 243 D HA 0.052 4.692 4.640 -0.000 0.000 0.270 243 D C 1.329 177.659 176.300 0.051 0.000 1.363 243 D CA 0.412 54.448 54.000 0.060 0.000 1.057 243 D CB 0.222 41.068 40.800 0.077 0.000 1.096 243 D HN 0.658 nan 8.370 nan 0.000 0.524 244 I N 0.482 120.961 120.570 -0.151 0.000 2.700 244 I HA -0.206 3.964 4.170 -0.000 0.000 0.261 244 I C 1.888 177.978 176.117 -0.046 0.000 1.219 244 I CA 0.429 61.631 61.300 -0.163 0.000 1.463 244 I CB -0.239 37.489 38.000 -0.452 0.000 1.092 244 I HN 0.196 nan 8.210 nan 0.000 0.452 245 R N 1.348 121.830 120.500 -0.031 0.000 2.073 245 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 245 R C 1.263 177.571 176.300 0.015 0.000 1.134 245 R CA 1.214 57.307 56.100 -0.011 0.000 0.952 245 R CB -0.283 30.016 30.300 -0.002 0.000 0.850 245 R HN 0.415 nan 8.270 nan 0.000 0.433 246 S N 0.000 115.722 115.700 0.037 0.000 0.000 246 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 246 S CA 0.000 58.225 58.200 0.041 0.000 0.000 246 S CB 0.000 63.225 63.200 0.042 0.000 0.000 246 S HN 0.000 nan 8.310 nan 0.000 0.000