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 2gzh_1_B DATA FIRST_RESID 447 DATA SEQUENCE GYRSLTYEEV LQELVKHKEL LRRKDTHIRE LEDYIDNLLV RVXEETPSIL DATA SEQUENCE RVPYEPS 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 447 G HA2 0.000 nan 3.960 nan 0.000 0.244 447 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 447 G C 0.000 175.019 174.900 0.199 0.000 0.946 447 G CA 0.000 45.156 45.100 0.093 0.000 0.502 448 Y N 2.536 122.829 120.300 -0.012 0.000 2.298 448 Y HA 0.582 5.131 4.550 -0.000 0.000 0.322 448 Y C 0.729 176.626 175.900 -0.006 0.000 1.138 448 Y CA -1.237 56.858 58.100 -0.008 0.000 1.127 448 Y CB 1.304 39.758 38.460 -0.010 0.000 1.178 448 Y HN 0.563 nan 8.280 nan 0.000 0.428 449 R N 2.355 122.551 120.500 -0.507 0.000 0.820 449 R HA 0.303 4.643 4.340 -0.000 0.000 0.062 449 R C 1.931 178.035 176.300 -0.326 0.000 0.487 449 R CA 2.217 58.119 56.100 -0.329 0.000 2.109 449 R CB -0.945 29.204 30.300 -0.251 0.000 0.493 449 R HN 1.014 nan 8.270 nan 0.000 0.791 450 S N -1.869 113.657 115.700 -0.289 0.000 1.728 450 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 450 S C 0.781 175.318 174.600 -0.106 0.000 0.868 450 S CA 2.021 60.100 58.200 -0.202 0.000 1.531 450 S CB -2.297 nan 63.200 nan 0.000 2.005 450 S HN 0.764 nan 8.310 nan 0.000 0.534 451 L N 3.191 124.359 121.223 -0.091 0.000 2.395 451 L HA 0.811 5.151 4.340 -0.000 0.000 0.269 451 L C 1.174 178.033 176.870 -0.018 0.000 1.133 451 L CA 0.397 55.211 54.840 -0.043 0.000 0.812 451 L CB 0.022 nan 42.059 nan 0.000 1.125 451 L HN 1.577 nan 8.230 nan 0.000 0.452 452 T N -1.310 113.246 114.554 0.004 0.000 2.802 452 T HA 0.139 4.489 4.350 -0.000 0.000 0.305 452 T C 1.042 175.785 174.700 0.072 0.000 1.053 452 T CA 0.941 63.067 62.100 0.043 0.000 1.058 452 T CB 0.018 68.915 68.868 0.049 0.000 0.988 452 T HN 0.828 nan 8.240 nan 0.000 0.539 453 Y N 1.132 121.421 120.300 -0.018 0.000 2.193 453 Y HA -0.149 4.401 4.550 -0.000 0.000 0.285 453 Y C 2.449 178.344 175.900 -0.008 0.000 1.166 453 Y CA 2.173 60.264 58.100 -0.014 0.000 1.181 453 Y CB -0.242 38.211 38.460 -0.012 0.000 0.976 453 Y HN 0.702 nan 8.280 nan 0.000 0.520 454 E N 0.454 120.711 120.200 0.096 0.000 2.077 454 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 454 E C 2.057 178.632 176.600 -0.042 0.000 0.989 454 E CA 1.690 58.103 56.400 0.022 0.000 0.800 454 E CB -0.241 29.494 29.700 0.057 0.000 0.746 454 E HN 0.688 nan 8.360 nan 0.000 0.452 455 E N 0.307 120.492 120.200 -0.026 0.000 2.028 455 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 455 E C 2.173 178.740 176.600 -0.056 0.000 0.984 455 E CA 0.895 57.278 56.400 -0.028 0.000 0.800 455 E CB -0.215 29.478 29.700 -0.012 0.000 0.758 455 E HN 0.004 nan 8.360 nan 0.000 0.448 456 V N 1.327 121.190 119.914 -0.084 0.000 2.546 456 V HA -0.219 3.901 4.120 -0.000 0.000 0.254 456 V C 2.043 178.043 176.094 -0.156 0.000 1.076 456 V CA 1.316 63.549 62.300 -0.112 0.000 1.087 456 V CB -0.122 31.631 31.823 -0.116 0.000 0.674 456 V HN 0.183 nan 8.190 nan 0.000 0.470 457 L N 0.137 121.233 121.223 -0.211 0.000 2.162 457 L HA -0.082 4.257 4.340 -0.000 0.000 0.205 457 L C 2.629 179.439 176.870 -0.099 0.000 1.086 457 L CA 2.192 56.901 54.840 -0.217 0.000 0.778 457 L CB -0.548 41.319 42.059 -0.319 0.000 0.928 457 L HN 0.615 nan 8.230 nan 0.000 0.446 458 Q N -1.292 118.471 119.800 -0.061 0.000 2.230 458 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 458 Q C 1.761 177.768 176.000 0.012 0.000 0.963 458 Q CA 1.325 57.116 55.803 -0.021 0.000 0.866 458 Q CB -0.359 28.372 28.738 -0.012 0.000 0.931 458 Q HN 0.425 nan 8.270 nan 0.000 0.452 459 E N 1.308 121.520 120.200 0.020 0.000 2.118 459 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 459 E C 1.914 178.605 176.600 0.151 0.000 0.992 459 E CA 0.897 57.356 56.400 0.099 0.000 0.804 459 E CB -0.259 29.462 29.700 0.036 0.000 0.741 459 E HN 0.351 nan 8.360 nan 0.000 0.458 460 L N -0.172 121.068 121.223 0.029 0.000 2.093 460 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 460 L C 2.186 179.089 176.870 0.055 0.000 1.085 460 L CA 1.160 56.010 54.840 0.017 0.000 0.755 460 L CB -0.531 41.501 42.059 -0.045 0.000 0.904 460 L HN 0.152 nan 8.230 nan 0.000 0.435 461 V N 0.354 120.287 119.914 0.032 0.000 2.358 461 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 461 V C 2.646 178.757 176.094 0.028 0.000 1.047 461 V CA 1.959 64.272 62.300 0.022 0.000 1.035 461 V CB -0.335 31.489 31.823 0.003 0.000 0.658 461 V HN 0.487 nan 8.190 nan 0.000 0.452 462 K N -1.090 119.333 120.400 0.038 0.000 2.097 462 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 462 K C 2.067 178.622 176.600 -0.075 0.000 1.050 462 K CA 1.611 57.888 56.287 -0.018 0.000 0.938 462 K CB -0.260 32.227 32.500 -0.020 0.000 0.718 462 K HN 0.579 nan 8.250 nan 0.000 0.442 463 H N 0.232 119.294 119.070 -0.014 0.000 2.436 463 H HA 0.017 4.573 4.556 -0.000 0.000 0.294 463 H C 1.853 177.177 175.328 -0.008 0.000 1.048 463 H CA 0.966 57.008 56.048 -0.010 0.000 1.353 463 H CB 0.356 30.112 29.762 -0.010 0.000 1.414 463 H HN 0.226 nan 8.280 nan 0.000 0.536 464 K N 0.762 121.217 120.400 0.092 0.000 2.026 464 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 464 K C 2.152 178.763 176.600 0.019 0.000 1.048 464 K CA 1.348 57.663 56.287 0.046 0.000 0.929 464 K CB 0.094 32.613 32.500 0.032 0.000 0.713 464 K HN 0.086 nan 8.250 nan 0.000 0.439 465 E N 1.136 121.337 120.200 0.003 0.000 2.204 465 E HA -0.170 4.179 4.350 -0.000 0.000 0.195 465 E C 1.720 178.305 176.600 -0.025 0.000 0.990 465 E CA 0.692 57.084 56.400 -0.012 0.000 0.821 465 E CB -0.074 29.613 29.700 -0.021 0.000 0.750 465 E HN 0.123 nan 8.360 nan 0.000 0.477 466 L N -0.102 121.095 121.223 -0.043 0.000 2.072 466 L HA 0.035 4.374 4.340 -0.000 0.000 0.205 466 L C 1.970 178.832 176.870 -0.014 0.000 1.079 466 L CA 1.416 56.223 54.840 -0.054 0.000 0.752 466 L CB -0.369 41.616 42.059 -0.123 0.000 0.906 466 L HN 0.241 nan 8.230 nan 0.000 0.436 467 L N -0.533 120.696 121.223 0.010 0.000 2.131 467 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 467 L C 2.759 179.640 176.870 0.019 0.000 1.092 467 L CA 1.459 56.313 54.840 0.023 0.000 0.759 467 L CB -0.683 41.396 42.059 0.034 0.000 0.903 467 L HN 0.331 nan 8.230 nan 0.000 0.435 468 R N 0.509 121.016 120.500 0.013 0.000 2.075 468 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 468 R C 2.439 178.748 176.300 0.015 0.000 1.126 468 R CA 1.188 57.295 56.100 0.013 0.000 0.963 468 R CB -0.047 30.257 30.300 0.007 0.000 0.858 468 R HN 0.294 nan 8.270 nan 0.000 0.435 469 R N 0.193 120.697 120.500 0.007 0.000 2.115 469 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 469 R C 2.154 178.476 176.300 0.036 0.000 1.111 469 R CA 0.914 57.019 56.100 0.007 0.000 0.976 469 R CB -0.058 30.230 30.300 -0.019 0.000 0.870 469 R HN 0.136 nan 8.270 nan 0.000 0.445 470 K N 0.837 121.261 120.400 0.039 0.000 2.031 470 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 470 K C 1.615 178.261 176.600 0.077 0.000 1.049 470 K CA 1.100 57.429 56.287 0.070 0.000 0.939 470 K CB -0.366 32.164 32.500 0.049 0.000 0.717 470 K HN 0.117 nan 8.250 nan 0.000 0.438 471 D N 0.656 121.085 120.400 0.047 0.000 2.116 471 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 471 D C 1.839 178.165 176.300 0.043 0.000 0.998 471 D CA 1.561 55.583 54.000 0.036 0.000 0.836 471 D CB -0.395 40.420 40.800 0.025 0.000 0.951 471 D HN 0.186 nan 8.370 nan 0.000 0.449 472 T N -0.343 114.243 114.554 0.053 0.000 2.684 472 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 472 T C 1.782 176.541 174.700 0.098 0.000 1.036 472 T CA 1.258 63.394 62.100 0.060 0.000 1.148 472 T CB -0.454 68.444 68.868 0.050 0.000 0.863 472 T HN 0.385 nan 8.240 nan 0.000 0.436 473 H N 0.452 119.520 119.070 -0.004 0.000 2.353 473 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 473 H C 2.289 177.616 175.328 -0.002 0.000 1.090 473 H CA 1.210 57.253 56.048 -0.007 0.000 1.327 473 H CB -0.169 29.584 29.762 -0.014 0.000 1.383 473 H HN 0.316 nan 8.280 nan 0.000 0.508 474 I N 0.470 121.017 120.570 -0.039 0.000 2.163 474 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 474 I C 2.793 178.871 176.117 -0.064 0.000 1.085 474 I CA 1.201 62.448 61.300 -0.089 0.000 1.347 474 I CB -0.278 37.704 38.000 -0.030 0.000 1.044 474 I HN 0.247 nan 8.210 nan 0.000 0.408 475 R N 0.674 121.163 120.500 -0.019 0.000 2.083 475 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 475 R C 2.228 178.528 176.300 0.001 0.000 1.137 475 R CA 1.708 57.806 56.100 -0.003 0.000 0.951 475 R CB -0.356 29.951 30.300 0.012 0.000 0.851 475 R HN 0.464 nan 8.270 nan 0.000 0.434 476 E N 0.666 120.870 120.200 0.006 0.000 2.058 476 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 476 E C 2.103 178.705 176.600 0.003 0.000 0.997 476 E CA 1.246 57.661 56.400 0.025 0.000 0.801 476 E CB -0.186 29.555 29.700 0.069 0.000 0.746 476 E HN 0.275 nan 8.360 nan 0.000 0.450 477 L N 0.887 122.045 121.223 -0.107 0.000 2.042 477 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 477 L C 2.402 179.282 176.870 0.016 0.000 1.076 477 L CA 1.370 56.151 54.840 -0.097 0.000 0.749 477 L CB -0.393 41.529 42.059 -0.229 0.000 0.893 477 L HN 0.150 nan 8.230 nan 0.000 0.432 478 E N -0.101 120.095 120.200 -0.007 0.000 2.077 478 E HA -0.219 4.130 4.350 -0.000 0.000 0.193 478 E C 1.783 178.401 176.600 0.030 0.000 0.989 478 E CA 1.345 57.751 56.400 0.010 0.000 0.800 478 E CB -0.026 29.672 29.700 -0.004 0.000 0.746 478 E HN 0.464 nan 8.360 nan 0.000 0.452 479 D N -0.195 120.229 120.400 0.040 0.000 2.144 479 D HA -0.163 4.477 4.640 -0.000 0.000 0.200 479 D C 1.663 177.991 176.300 0.046 0.000 0.978 479 D CA 0.839 54.860 54.000 0.036 0.000 0.833 479 D CB -0.330 40.494 40.800 0.041 0.000 0.961 479 D HN 0.221 nan 8.370 nan 0.000 0.470 480 Y N 1.370 121.655 120.300 -0.026 0.000 2.163 480 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 480 Y C 2.190 178.076 175.900 -0.024 0.000 1.136 480 Y CA 1.244 59.331 58.100 -0.022 0.000 1.147 480 Y CB -0.328 38.117 38.460 -0.024 0.000 0.987 480 Y HN -0.129 nan 8.280 nan 0.000 0.509 481 I N 0.354 120.983 120.570 0.099 0.000 2.118 481 I HA -0.387 3.782 4.170 -0.000 0.000 0.241 481 I C 1.996 178.058 176.117 -0.091 0.000 1.070 481 I CA 1.892 63.193 61.300 0.002 0.000 1.327 481 I CB -0.503 37.528 38.000 0.050 0.000 1.034 481 I HN 0.261 nan 8.210 nan 0.000 0.405 482 D N 0.692 121.055 120.400 -0.061 0.000 2.117 482 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 482 D C 1.899 178.140 176.300 -0.098 0.000 0.987 482 D CA 1.389 55.352 54.000 -0.063 0.000 0.829 482 D CB -0.516 40.262 40.800 -0.037 0.000 0.961 482 D HN 0.434 nan 8.370 nan 0.000 0.460 483 N N -0.159 118.460 118.700 -0.134 0.000 2.244 483 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 483 N C 1.669 177.053 175.510 -0.210 0.000 1.016 483 N CA 0.211 53.168 53.050 -0.154 0.000 0.866 483 N CB 0.045 38.442 38.487 -0.150 0.000 0.980 483 N HN 0.046 nan 8.380 nan 0.000 0.430 484 L N 0.905 121.933 121.223 -0.325 0.000 2.109 484 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 484 L C 1.667 178.441 176.870 -0.159 0.000 1.086 484 L CA 1.263 55.921 54.840 -0.303 0.000 0.760 484 L CB -0.302 41.487 42.059 -0.451 0.000 0.910 484 L HN 0.172 nan 8.230 nan 0.000 0.437 485 L N -1.620 119.527 121.223 -0.127 0.000 2.083 485 L HA -0.197 4.142 4.340 -0.000 0.000 0.209 485 L C 2.447 179.281 176.870 -0.061 0.000 1.083 485 L CA 0.955 55.749 54.840 -0.076 0.000 0.752 485 L CB -0.629 41.395 42.059 -0.057 0.000 0.899 485 L HN 0.131 nan 8.230 nan 0.000 0.433 486 V N 0.146 120.021 119.914 -0.065 0.000 2.231 486 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 486 V C 2.629 178.695 176.094 -0.046 0.000 1.054 486 V CA 2.082 64.352 62.300 -0.050 0.000 1.015 486 V CB -0.686 31.107 31.823 -0.051 0.000 0.638 486 V HN 0.459 nan 8.190 nan 0.000 0.444 487 R N -0.482 119.983 120.500 -0.058 0.000 2.083 487 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 487 R C 1.210 177.487 176.300 -0.037 0.000 1.137 487 R CA 0.915 56.987 56.100 -0.048 0.000 0.951 487 R CB -0.662 29.603 30.300 -0.058 0.000 0.851 487 R HN 0.394 nan 8.270 nan 0.000 0.434 491 E N 0.050 120.247 120.200 -0.006 0.000 2.279 491 E HA 0.144 4.493 4.350 -0.000 0.000 0.199 491 E C 0.135 176.738 176.600 0.005 0.000 0.893 491 E CA 0.798 57.197 56.400 -0.001 0.000 0.978 491 E CB 1.107 30.805 29.700 -0.004 0.000 0.964 491 E HN -0.111 nan 8.360 nan 0.000 0.486 492 T N 3.020 117.579 114.554 0.008 0.000 3.734 492 T HA 0.149 4.499 4.350 -0.000 0.000 0.238 492 T C -2.252 172.463 174.700 0.026 0.000 1.205 492 T CA -0.868 61.244 62.100 0.021 0.000 1.606 492 T CB 1.439 70.325 68.868 0.029 0.000 0.832 492 T HN -0.012 nan 8.240 nan 0.000 0.655 493 P HA -0.129 nan 4.420 nan 0.000 0.223 493 P C 1.746 179.068 177.300 0.038 0.000 1.144 493 P CA 0.861 63.973 63.100 0.020 0.000 0.783 493 P CB 0.056 31.763 31.700 0.012 0.000 0.771 494 S N 0.688 116.418 115.700 0.051 0.000 2.442 494 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 494 S C 2.045 176.733 174.600 0.147 0.000 1.007 494 S CA 0.908 59.153 58.200 0.075 0.000 0.965 494 S CB -1.694 61.540 63.200 0.057 0.000 0.773 494 S HN 0.355 nan 8.310 nan 0.000 0.504 495 I N -0.724 119.932 120.570 0.143 0.000 2.916 495 I HA 0.047 4.217 4.170 -0.000 0.000 0.267 495 I C 1.487 177.639 176.117 0.058 0.000 1.263 495 I CA 1.100 62.498 61.300 0.164 0.000 1.471 495 I CB -0.270 37.755 38.000 0.042 0.000 1.089 495 I HN 0.238 nan 8.210 nan 0.000 0.468 496 L N 0.803 122.058 121.223 0.053 0.000 2.592 496 L HA 0.197 4.536 4.340 -0.000 0.000 0.227 496 L C 1.256 178.156 176.870 0.050 0.000 1.127 496 L CA -0.332 54.523 54.840 0.025 0.000 0.884 496 L CB -0.479 41.585 42.059 0.009 0.000 1.065 496 L HN 0.201 nan 8.230 nan 0.000 0.457 497 R N 1.218 121.773 120.500 0.092 0.000 2.640 497 R HA 0.167 4.507 4.340 -0.000 0.000 0.270 497 R C -0.960 175.404 176.300 0.105 0.000 1.024 497 R CA 0.340 56.494 56.100 0.090 0.000 1.085 497 R CB 0.585 30.938 30.300 0.089 0.000 0.963 497 R HN -0.106 nan 8.270 nan 0.000 0.426 498 V N 7.577 127.531 119.914 0.067 0.000 2.380 498 V HA 0.397 4.516 4.120 -0.000 0.000 0.286 498 V C -1.797 174.323 176.094 0.043 0.000 1.015 498 V CA -1.291 61.045 62.300 0.060 0.000 0.834 498 V CB 0.973 32.820 31.823 0.039 0.000 1.009 498 V HN 0.956 nan 8.190 nan 0.000 0.428 499 P HA 0.414 nan 4.420 nan 0.000 0.285 499 P C -1.329 176.033 177.300 0.104 0.000 1.280 499 P CA -0.788 62.354 63.100 0.070 0.000 0.862 499 P CB 1.325 33.051 31.700 0.045 0.000 1.153 500 Y N 1.881 122.182 120.300 0.001 0.000 2.637 500 Y HA 0.097 4.646 4.550 -0.001 0.000 0.350 500 Y C 0.459 176.360 175.900 0.001 0.000 1.069 500 Y CA -0.671 57.430 58.100 0.001 0.000 1.397 500 Y CB 0.043 38.504 38.460 0.002 0.000 1.163 500 Y HN 0.335 nan 8.280 nan 0.000 0.527 501 E N 8.236 128.188 120.200 -0.413 0.000 2.044 501 E HA 0.322 4.672 4.350 -0.000 0.000 0.282 501 E C -2.686 173.467 176.600 -0.746 0.000 1.031 501 E CA -2.251 53.871 56.400 -0.463 0.000 0.824 501 E CB 0.316 29.892 29.700 -0.207 0.000 1.076 501 E HN 0.396 nan 8.360 nan 0.000 0.395 502 P HA -0.077 nan 4.420 nan 0.000 0.264 502 P C -0.429 176.740 177.300 -0.218 0.000 1.193 502 P CA 0.054 62.845 63.100 -0.515 0.000 0.763 502 P CB 1.488 33.038 31.700 -0.249 0.000 0.810 503 S N 0.000 115.638 115.700 -0.103 0.000 2.498 503 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 503 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 503 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 503 S HN 0.000 nan 8.310 nan 0.000 0.517