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 2xb2_1_S DATA FIRST_RESID 169 DATA SEQUENCE HLDDDEDRKN PAYIPRKGLF FEHDLRXXXX XXXXXXXXXX XXXXXXXGRW DATA SEQUENCE EHDKFREDEQ APKSRQELIA LYGYDIRS 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 0.000 169 H C 0.000 175.337 175.328 0.015 0.000 0.000 169 H CA 0.000 56.054 56.048 0.010 0.000 0.000 169 H CB 0.000 29.767 29.762 0.009 0.000 0.000 170 L N 3.757 124.628 121.223 -0.586 0.000 2.362 170 L HA 0.389 4.729 4.340 -0.001 0.000 0.275 170 L C -0.057 176.500 176.870 -0.521 0.000 0.998 170 L CA -0.989 53.617 54.840 -0.389 0.000 0.820 170 L CB 1.733 43.693 42.059 -0.165 0.000 1.270 170 L HN 0.651 nan 8.230 nan 0.000 0.415 171 D N 0.762 121.004 120.400 -0.263 0.000 2.377 171 D HA 0.029 4.669 4.640 -0.001 0.000 0.245 171 D C 0.777 177.045 176.300 -0.054 0.000 1.196 171 D CA -0.159 53.764 54.000 -0.128 0.000 0.962 171 D CB 1.063 41.848 40.800 -0.024 0.000 1.127 171 D HN 0.473 nan 8.370 nan 0.000 0.471 172 D N -0.065 120.331 120.400 -0.006 0.000 2.191 172 D HA -0.203 4.437 4.640 -0.001 0.000 0.195 172 D C 1.117 177.452 176.300 0.058 0.000 1.003 172 D CA 1.332 55.348 54.000 0.026 0.000 0.867 172 D CB -0.167 40.652 40.800 0.031 0.000 0.926 172 D HN 0.625 nan 8.370 nan 0.000 0.450 173 D N -0.144 120.277 120.400 0.035 0.000 2.339 173 D HA -0.063 4.577 4.640 -0.001 0.000 0.217 173 D C 0.794 177.105 176.300 0.018 0.000 1.050 173 D CA 0.273 54.285 54.000 0.019 0.000 0.856 173 D CB -0.174 40.608 40.800 -0.029 0.000 0.922 173 D HN 0.274 nan 8.370 nan 0.000 0.518 174 E N 0.008 120.259 120.200 0.085 0.000 2.526 174 E HA 0.057 4.406 4.350 -0.001 0.000 0.208 174 E C -0.507 176.228 176.600 0.225 0.000 0.997 174 E CA -0.203 56.271 56.400 0.124 0.000 0.961 174 E CB 0.625 30.335 29.700 0.017 0.000 1.030 174 E HN 0.069 nan 8.360 nan 0.000 0.483 175 D N 1.017 121.547 120.400 0.216 0.000 2.441 175 D HA 0.087 4.727 4.640 -0.001 0.000 0.231 175 D C 0.903 177.170 176.300 -0.053 0.000 1.073 175 D CA -0.379 53.656 54.000 0.060 0.000 0.850 175 D CB 0.797 41.595 40.800 -0.003 0.000 1.062 175 D HN -0.164 nan 8.370 nan 0.000 0.524 176 R N 3.364 123.602 120.500 -0.435 0.000 2.119 176 R HA -0.214 4.125 4.340 -0.001 0.000 0.246 176 R C 1.168 177.231 176.300 -0.396 0.000 1.146 176 R CA 1.643 57.192 56.100 -0.918 0.000 0.962 176 R CB 0.166 30.002 30.300 -0.774 0.000 0.863 176 R HN 0.392 nan 8.270 nan 0.000 0.442 177 K N 0.370 120.646 120.400 -0.208 0.000 2.147 177 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 177 K C 1.012 177.576 176.600 -0.059 0.000 1.049 177 K CA 0.587 56.808 56.287 -0.111 0.000 0.936 177 K CB -0.312 32.145 32.500 -0.073 0.000 0.722 177 K HN 0.165 nan 8.250 nan 0.000 0.446 178 N N 1.574 120.255 118.700 -0.031 0.000 2.454 178 N HA -0.028 4.712 4.740 -0.001 0.000 0.260 178 N C -1.691 173.849 175.510 0.050 0.000 1.218 178 N CA -1.122 51.940 53.050 0.020 0.000 0.904 178 N CB 1.061 39.575 38.487 0.046 0.000 1.065 178 N HN -0.073 nan 8.380 nan 0.000 0.462 179 P HA -0.114 nan 4.420 nan 0.000 0.218 179 P C 0.436 177.783 177.300 0.079 0.000 1.148 179 P CA 1.009 64.139 63.100 0.050 0.000 0.822 179 P CB 0.092 31.810 31.700 0.031 0.000 0.784 180 A N -1.367 121.500 122.820 0.077 0.000 2.265 180 A HA -0.035 4.285 4.320 -0.001 0.000 0.213 180 A C 0.658 178.308 177.584 0.110 0.000 1.255 180 A CA -0.469 51.612 52.037 0.073 0.000 0.862 180 A CB -1.785 17.245 19.000 0.049 0.000 0.852 180 A HN 0.210 nan 8.150 nan 0.000 0.484 181 Y N -0.011 120.289 120.300 -0.000 0.000 2.597 181 Y HA 0.318 4.868 4.550 -0.001 0.000 0.336 181 Y C 0.068 175.976 175.900 0.014 0.000 1.216 181 Y CA 0.330 58.431 58.100 0.002 0.000 1.463 181 Y CB 0.311 38.770 38.460 -0.001 0.000 1.303 181 Y HN 0.208 nan 8.280 nan 0.000 0.576 182 I N 8.789 129.000 120.570 -0.598 0.000 2.555 182 I HA 0.240 4.409 4.170 -0.001 0.000 0.275 182 I C -2.381 173.334 176.117 -0.670 0.000 1.082 182 I CA -2.124 58.916 61.300 -0.433 0.000 1.167 182 I CB 0.837 38.711 38.000 -0.209 0.000 1.312 182 I HN 0.501 nan 8.210 nan 0.000 0.493 183 P HA 0.025 nan 4.420 nan 0.000 0.258 183 P C 0.154 177.577 177.300 0.205 0.000 1.172 183 P CA 0.534 63.572 63.100 -0.103 0.000 0.762 183 P CB 0.450 32.212 31.700 0.103 0.000 0.764 184 R N 1.922 122.440 120.500 0.030 0.000 2.507 184 R HA 0.139 4.478 4.340 -0.001 0.000 0.230 184 R C 0.175 176.174 176.300 -0.502 0.000 0.897 184 R CA -0.174 55.762 56.100 -0.273 0.000 1.006 184 R CB 0.389 30.373 30.300 -0.527 0.000 1.341 184 R HN 0.370 nan 8.270 nan 0.000 0.604 185 K N 1.384 121.659 120.400 -0.208 0.000 2.276 185 K HA 0.475 4.795 4.320 -0.001 0.000 0.283 185 K C 0.126 176.572 176.600 -0.257 0.000 1.044 185 K CA 0.216 56.376 56.287 -0.212 0.000 0.944 185 K CB 1.490 33.960 32.500 -0.050 0.000 1.012 185 K HN 0.223 nan 8.250 nan 0.000 0.472 186 G N 0.882 109.487 108.800 -0.325 0.000 2.353 186 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.424 186 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.424 186 G C 0.053 174.722 174.900 -0.384 0.000 1.320 186 G CA -1.017 43.905 45.100 -0.297 0.000 0.995 186 G HN 0.480 nan 8.290 nan 0.000 0.580 187 L N 0.334 121.460 121.223 -0.161 0.000 2.313 187 L HA 0.110 4.450 4.340 -0.001 0.000 0.214 187 L C 2.811 179.638 176.870 -0.070 0.000 1.119 187 L CA 1.581 56.373 54.840 -0.081 0.000 0.809 187 L CB -0.509 41.560 42.059 0.017 0.000 0.933 187 L HN 0.633 nan 8.230 nan 0.000 0.449 188 F N -1.397 118.600 119.950 0.079 0.000 2.408 188 F HA -0.140 4.386 4.527 -0.001 0.000 0.300 188 F C 1.096 176.940 175.800 0.074 0.000 1.090 188 F CA -0.022 58.015 58.000 0.061 0.000 1.427 188 F CB -0.943 38.098 39.000 0.068 0.000 1.070 188 F HN -0.140 nan 8.300 nan 0.000 0.549 189 F N 2.991 122.609 119.950 -0.553 0.000 2.515 189 F HA 0.264 4.791 4.527 -0.001 0.000 0.353 189 F C 0.675 176.337 175.800 -0.229 0.000 1.213 189 F CA -0.601 57.209 58.000 -0.317 0.000 1.194 189 F CB -0.153 38.587 39.000 -0.432 0.000 1.488 189 F HN 0.029 nan 8.300 nan 0.000 0.619 190 E N 3.600 123.514 120.200 -0.476 0.000 2.368 190 E HA 0.011 4.361 4.350 -0.001 0.000 0.188 190 E C 0.011 176.262 176.600 -0.582 0.000 1.061 190 E CA -0.106 56.041 56.400 -0.421 0.000 0.933 190 E CB -0.067 29.447 29.700 -0.311 0.000 1.091 190 E HN 0.563 nan 8.360 nan 0.000 0.458 191 H N 0.449 119.117 119.070 -0.670 0.000 2.495 191 H HA 0.192 4.747 4.556 -0.001 0.000 0.350 191 H C -0.429 174.772 175.328 -0.212 0.000 1.202 191 H CA -0.404 55.329 56.048 -0.525 0.000 1.322 191 H CB 1.134 30.400 29.762 -0.828 0.000 1.544 191 H HN 0.024 nan 8.280 nan 0.000 0.565 192 D N 1.017 121.448 120.400 0.051 0.000 2.233 192 D HA 0.294 4.934 4.640 -0.001 0.000 0.240 192 D C -0.884 175.479 176.300 0.106 0.000 1.074 192 D CA -0.475 53.566 54.000 0.068 0.000 0.838 192 D CB 0.570 41.390 40.800 0.034 0.000 1.124 192 D HN 0.245 nan 8.370 nan 0.000 0.475 193 L N 4.301 125.600 121.223 0.126 0.000 2.313 193 L HA 0.606 4.945 4.340 -0.001 0.000 0.283 193 L C 0.607 177.514 176.870 0.062 0.000 1.013 193 L CA -0.727 54.180 54.840 0.113 0.000 0.816 193 L CB 1.537 43.682 42.059 0.144 0.000 1.236 193 L HN 0.325 nan 8.230 nan 0.000 0.419 217 R N 1.287 121.861 120.500 0.123 0.000 2.491 217 R HA 0.332 4.672 4.340 -0.001 0.000 0.283 217 R C 0.009 176.459 176.300 0.251 0.000 1.072 217 R CA -0.489 55.706 56.100 0.159 0.000 1.048 217 R CB 0.473 30.814 30.300 0.068 0.000 0.983 217 R HN 0.415 nan 8.270 nan 0.000 0.450 218 W N 2.935 124.217 121.300 -0.030 0.000 2.231 218 W HA 0.093 4.753 4.660 -0.000 0.000 0.341 218 W C 0.004 176.481 176.519 -0.071 0.000 1.298 218 W CA 0.161 57.489 57.345 -0.029 0.000 1.266 218 W CB 0.219 29.669 29.460 -0.016 0.000 1.172 218 W HN 0.550 nan 8.180 nan 0.000 0.568 219 E N 0.288 120.567 120.200 0.132 0.000 2.331 219 E HA 0.145 4.495 4.350 -0.001 0.000 0.275 219 E C -0.812 175.844 176.600 0.093 0.000 0.895 219 E CA -0.851 55.562 56.400 0.022 0.000 0.753 219 E CB 1.434 31.149 29.700 0.025 0.000 1.216 219 E HN 0.435 nan 8.360 nan 0.000 0.434 220 H N 2.284 121.398 119.070 0.073 0.000 2.930 220 H HA -0.039 4.516 4.556 -0.001 0.000 0.307 220 H C 0.793 176.189 175.328 0.114 0.000 1.247 220 H CA -0.258 55.835 56.048 0.075 0.000 1.181 220 H CB 0.040 29.809 29.762 0.012 0.000 1.390 220 H HN 0.548 nan 8.280 nan 0.000 0.549 221 D N 1.317 121.823 120.400 0.176 0.000 2.106 221 D HA -0.224 4.416 4.640 -0.001 0.000 0.191 221 D C 1.289 177.671 176.300 0.137 0.000 0.997 221 D CA 0.868 54.945 54.000 0.128 0.000 0.834 221 D CB -0.007 40.834 40.800 0.069 0.000 0.956 221 D HN 0.285 nan 8.370 nan 0.000 0.448 222 K N 0.101 120.572 120.400 0.118 0.000 2.640 222 K HA -0.061 4.258 4.320 -0.001 0.000 0.193 222 K C 0.347 177.018 176.600 0.118 0.000 1.036 222 K CA -0.090 56.249 56.287 0.088 0.000 0.962 222 K CB -0.662 31.873 32.500 0.059 0.000 0.791 222 K HN 0.278 nan 8.250 nan 0.000 0.491 223 F N 1.369 121.338 119.950 0.033 0.000 2.394 223 F HA 0.231 4.758 4.527 -0.001 0.000 0.340 223 F C -0.092 175.720 175.800 0.020 0.000 1.105 223 F CA -0.668 57.345 58.000 0.021 0.000 1.124 223 F CB 0.753 39.770 39.000 0.030 0.000 1.145 223 F HN -0.254 nan 8.300 nan 0.000 0.505 224 R N 5.006 124.934 120.500 -0.953 0.000 2.539 224 R HA 0.075 4.415 4.340 -0.001 0.000 0.295 224 R C 0.565 176.352 176.300 -0.855 0.000 1.138 224 R CA -0.569 55.136 56.100 -0.660 0.000 0.936 224 R CB 1.581 31.702 30.300 -0.298 0.000 1.182 224 R HN 0.752 nan 8.270 nan 0.000 0.459 225 E N 2.134 121.958 120.200 -0.627 0.000 2.169 225 E HA -0.276 4.074 4.350 -0.001 0.000 0.202 225 E C 0.616 177.103 176.600 -0.188 0.000 1.016 225 E CA 2.225 58.465 56.400 -0.267 0.000 0.817 225 E CB 0.240 29.960 29.700 0.035 0.000 0.736 225 E HN 0.549 nan 8.360 nan 0.000 0.462 226 D N 0.135 120.434 120.400 -0.170 0.000 2.078 226 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 226 D C 1.910 178.142 176.300 -0.114 0.000 0.990 226 D CA 1.763 55.699 54.000 -0.108 0.000 0.827 226 D CB -0.567 40.181 40.800 -0.086 0.000 0.975 226 D HN 0.664 nan 8.370 nan 0.000 0.451 227 E N 0.787 120.896 120.200 -0.152 0.000 2.107 227 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 227 E C 0.664 177.188 176.600 -0.125 0.000 0.982 227 E CA 0.583 56.909 56.400 -0.124 0.000 0.809 227 E CB -0.226 29.399 29.700 -0.126 0.000 0.756 227 E HN 0.056 nan 8.360 nan 0.000 0.459 228 Q N 1.388 121.066 119.800 -0.202 0.000 3.184 228 Q HA 0.405 4.744 4.340 -0.001 0.000 0.288 228 Q C -0.667 175.299 176.000 -0.056 0.000 1.412 228 Q CA 0.140 55.861 55.803 -0.138 0.000 0.991 228 Q CB 0.686 29.289 28.738 -0.224 0.000 1.688 228 Q HN 0.338 nan 8.270 nan 0.000 0.554 229 A N 1.582 124.381 122.820 -0.035 0.000 2.556 229 A HA 0.764 5.084 4.320 -0.001 0.000 0.294 229 A C -2.460 175.125 177.584 0.002 0.000 1.091 229 A CA -1.554 50.479 52.037 -0.006 0.000 0.704 229 A CB 0.755 19.746 19.000 -0.015 0.000 1.300 229 A HN 0.245 nan 8.150 nan 0.000 0.406 230 P HA 0.122 nan 4.420 nan 0.000 0.264 230 P C -0.512 176.794 177.300 0.010 0.000 1.183 230 P CA 0.251 63.360 63.100 0.015 0.000 0.763 230 P CB 0.320 32.032 31.700 0.018 0.000 0.807 231 K N 1.348 121.756 120.400 0.014 0.000 2.436 231 K HA 0.117 4.436 4.320 -0.001 0.000 0.275 231 K C 0.696 177.302 176.600 0.011 0.000 0.999 231 K CA -0.020 56.273 56.287 0.010 0.000 0.980 231 K CB 0.269 32.781 32.500 0.019 0.000 0.919 231 K HN 0.406 nan 8.250 nan 0.000 0.484 232 S N 2.042 117.743 115.700 0.002 0.000 2.537 232 S HA -0.044 4.425 4.470 -0.001 0.000 0.286 232 S C 1.419 176.023 174.600 0.008 0.000 1.299 232 S CA -0.157 58.044 58.200 0.003 0.000 1.067 232 S CB 0.548 63.745 63.200 -0.005 0.000 0.864 232 S HN 0.728 nan 8.310 nan 0.000 0.494 233 R N 3.490 124.000 120.500 0.016 0.000 2.178 233 R HA -0.254 4.085 4.340 -0.001 0.000 0.257 233 R C 1.949 178.259 176.300 0.016 0.000 1.163 233 R CA 2.608 58.723 56.100 0.025 0.000 0.981 233 R CB -0.363 29.954 30.300 0.029 0.000 0.878 233 R HN 0.869 nan 8.270 nan 0.000 0.454 234 Q N 0.078 119.881 119.800 0.004 0.000 2.016 234 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 234 Q C 2.033 178.015 176.000 -0.031 0.000 0.978 234 Q CA 1.889 57.687 55.803 -0.009 0.000 0.833 234 Q CB -0.153 28.579 28.738 -0.010 0.000 0.895 234 Q HN 0.562 nan 8.270 nan 0.000 0.427 235 E N 0.948 121.128 120.200 -0.034 0.000 2.114 235 E HA -0.216 4.133 4.350 -0.001 0.000 0.199 235 E C 2.091 178.630 176.600 -0.102 0.000 1.008 235 E CA 1.159 57.522 56.400 -0.061 0.000 0.810 235 E CB -0.248 29.426 29.700 -0.043 0.000 0.739 235 E HN 0.339 nan 8.360 nan 0.000 0.456 236 L N 0.482 121.674 121.223 -0.051 0.000 2.044 236 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 236 L C 2.496 179.303 176.870 -0.105 0.000 1.075 236 L CA 0.857 55.679 54.840 -0.029 0.000 0.747 236 L CB -0.426 41.690 42.059 0.095 0.000 0.903 236 L HN 0.129 nan 8.230 nan 0.000 0.435 237 I N 0.221 120.760 120.570 -0.053 0.000 2.800 237 I HA -0.249 3.921 4.170 -0.001 0.000 0.266 237 I C 2.610 178.674 176.117 -0.087 0.000 1.249 237 I CA 0.766 62.042 61.300 -0.040 0.000 1.458 237 I CB -0.448 37.564 38.000 0.020 0.000 1.093 237 I HN 0.220 nan 8.210 nan 0.000 0.466 238 A N 1.208 123.946 122.820 -0.137 0.000 1.850 238 A HA -0.003 4.316 4.320 -0.001 0.000 0.212 238 A C 2.182 179.617 177.584 -0.250 0.000 1.208 238 A CA 0.867 52.813 52.037 -0.153 0.000 0.609 238 A CB -0.601 18.317 19.000 -0.136 0.000 0.860 238 A HN 0.362 nan 8.150 nan 0.000 0.448 239 L N -2.335 118.614 121.223 -0.456 0.000 2.291 239 L HA -0.053 4.286 4.340 -0.001 0.000 0.214 239 L C 1.623 177.992 176.870 -0.835 0.000 1.120 239 L CA 0.993 55.390 54.840 -0.738 0.000 0.799 239 L CB -0.327 41.062 42.059 -1.117 0.000 0.925 239 L HN 0.547 nan 8.230 nan 0.000 0.446 240 Y N -1.438 118.739 120.300 -0.204 0.000 2.437 240 Y HA 0.413 4.963 4.550 -0.001 0.000 0.266 240 Y C 1.708 177.401 175.900 -0.345 0.000 1.077 240 Y CA -0.191 57.705 58.100 -0.340 0.000 1.235 240 Y CB 0.198 38.291 38.460 -0.613 0.000 1.303 240 Y HN 0.048 nan 8.280 nan 0.000 0.536 241 G N 0.268 108.993 108.800 -0.125 0.000 2.141 241 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 241 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 241 G C -0.316 174.710 174.900 0.209 0.000 0.982 241 G CA 0.378 45.518 45.100 0.066 0.000 0.662 241 G HN 0.643 nan 8.290 nan 0.000 0.527 242 Y N -2.733 117.628 120.300 0.103 0.000 2.889 242 Y HA 0.456 5.006 4.550 -0.001 0.000 0.379 242 Y C -0.981 174.985 175.900 0.110 0.000 1.179 242 Y CA -1.562 56.587 58.100 0.082 0.000 1.178 242 Y CB -0.074 38.422 38.460 0.060 0.000 1.460 242 Y HN 0.243 nan 8.280 nan 0.000 0.472 243 D N 1.562 122.095 120.400 0.221 0.000 2.422 243 D HA 0.220 4.860 4.640 -0.001 0.000 0.227 243 D C 0.656 177.082 176.300 0.210 0.000 1.190 243 D CA -0.358 53.725 54.000 0.139 0.000 0.905 243 D CB 1.124 41.985 40.800 0.102 0.000 1.034 243 D HN 0.853 nan 8.370 nan 0.000 0.507 244 I N 2.051 122.698 120.570 0.129 0.000 2.850 244 I HA -0.281 3.889 4.170 -0.001 0.000 0.266 244 I C 2.164 178.330 176.117 0.082 0.000 1.257 244 I CA 0.672 62.074 61.300 0.170 0.000 1.465 244 I CB 0.047 38.036 38.000 -0.019 0.000 1.091 244 I HN 0.400 nan 8.210 nan 0.000 0.467 245 R N 0.879 121.412 120.500 0.055 0.000 2.091 245 R HA -0.084 4.256 4.340 -0.001 0.000 0.238 245 R C 0.926 177.250 176.300 0.040 0.000 1.136 245 R CA 1.330 57.451 56.100 0.035 0.000 0.959 245 R CB -0.737 29.582 30.300 0.032 0.000 0.856 245 R HN 0.479 nan 8.270 nan 0.000 0.437 246 S N 0.000 115.735 115.700 0.058 0.000 2.498 246 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 246 S CA 0.000 58.226 58.200 0.044 0.000 1.107 246 S CB 0.000 63.220 63.200 0.033 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517