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 2jw6_1_A DATA FIRST_RESID 503 DATA SEQUENCE SCVNCGREAM SECTGCHKVN YCSTFCQRKD WKDHQHICGQ SA 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 503 S HA 0.000 4.420 4.470 -0.083 0.000 0.327 503 S C 0.000 174.517 174.600 -0.139 0.000 1.055 503 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 503 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 504 C N 3.728 122.961 119.300 -0.111 0.000 2.409 504 C HA -0.222 4.253 4.460 -0.233 -0.155 0.398 504 C C 1.834 176.740 174.990 -0.140 0.000 1.507 504 C CA 0.508 59.449 59.018 -0.128 0.000 1.460 504 C CB -0.891 26.841 27.740 -0.014 0.000 2.472 504 C HN 0.287 8.349 8.230 -0.073 0.124 0.614 505 V N 7.093 126.786 119.914 -0.368 0.000 3.611 505 V HA -0.201 3.843 4.120 -0.126 0.000 0.281 505 V C -0.561 175.606 176.094 0.122 0.000 1.247 505 V CA 1.182 63.352 62.300 -0.217 0.000 1.198 505 V CB -1.151 30.414 31.823 -0.430 0.000 0.977 505 V HN -0.086 7.620 8.190 -0.807 0.000 0.445 506 N N -3.498 115.321 118.700 0.198 0.000 2.354 506 N HA 0.068 4.930 4.740 0.203 0.000 0.253 506 N C -0.868 174.729 175.510 0.145 0.000 1.096 506 N CA 0.670 53.859 53.050 0.231 0.000 0.820 506 N CB 1.922 40.585 38.487 0.294 0.000 1.610 506 N HN -0.616 7.667 8.380 0.116 0.168 0.501 507 C N -2.905 116.464 119.300 0.114 0.000 3.290 507 C HA 0.376 4.894 4.460 0.098 0.000 0.138 507 C C -0.105 174.919 174.990 0.056 0.000 2.655 507 C CA -1.023 58.053 59.018 0.097 0.000 0.916 507 C CB 1.296 29.120 27.740 0.139 0.000 1.353 507 C HN -0.469 7.822 8.230 0.101 0.000 0.687 508 G N 0.959 109.785 108.800 0.043 0.000 3.345 508 G HA2 0.294 4.271 3.960 0.028 0.000 0.202 508 G HA3 0.294 4.274 3.960 0.034 0.000 0.202 508 G C -1.073 173.829 174.900 0.003 0.000 1.740 508 G CA -0.353 44.763 45.100 0.027 0.000 0.806 508 G HN -0.216 8.098 8.290 0.041 0.000 0.718 509 R N -0.134 120.365 120.500 -0.002 0.000 2.896 509 R HA -0.108 4.225 4.340 -0.011 0.000 0.283 509 R C 2.015 178.296 176.300 -0.031 0.000 1.201 509 R CA 0.686 56.778 56.100 -0.013 0.000 1.178 509 R CB 0.358 30.652 30.300 -0.010 0.000 1.152 509 R HN -0.103 8.171 8.270 0.006 0.000 0.590 510 E N -1.943 118.236 120.200 -0.034 0.000 2.058 510 E HA -0.361 3.956 4.350 -0.055 0.000 0.194 510 E C -0.698 175.861 176.600 -0.069 0.000 0.997 510 E CA 2.661 59.031 56.400 -0.049 0.000 0.801 510 E CB -0.046 29.630 29.700 -0.040 0.000 0.746 510 E HN 0.459 8.803 8.360 -0.026 0.000 0.450 511 A N -4.178 118.607 122.820 -0.058 0.000 2.567 511 A HA -0.075 4.281 4.320 -0.070 -0.078 0.301 511 A C -2.169 175.382 177.584 -0.055 0.000 0.940 511 A CA -0.527 51.470 52.037 -0.067 0.000 0.637 511 A CB 0.960 19.910 19.000 -0.084 0.000 1.332 511 A HN -0.983 7.140 8.150 -0.045 0.000 0.427 512 M N 1.190 120.752 119.600 -0.062 0.000 2.755 512 M HA 0.117 4.571 4.480 -0.043 0.000 0.247 512 M C -0.263 175.998 176.300 -0.066 0.000 1.275 512 M CA 1.637 56.904 55.300 -0.056 0.000 1.252 512 M CB 1.244 33.809 32.600 -0.058 0.000 1.215 512 M HN 0.464 8.712 8.290 -0.070 0.000 0.527 513 S N -1.787 113.857 115.700 -0.094 0.000 2.726 513 S HA 0.314 4.716 4.470 -0.113 0.000 0.308 513 S C -1.616 172.877 174.600 -0.178 0.000 1.115 513 S CA -0.868 57.249 58.200 -0.139 0.000 0.965 513 S CB 2.404 65.503 63.200 -0.169 0.000 1.145 513 S HN -0.226 8.026 8.310 -0.096 0.000 0.532 514 E N -0.665 119.352 120.200 -0.304 0.000 2.227 514 E HA 0.103 4.433 4.350 -0.174 -0.084 0.268 514 E C -0.418 175.918 176.600 -0.441 0.000 0.990 514 E CA -1.330 54.888 56.400 -0.302 0.000 0.856 514 E CB 1.855 31.445 29.700 -0.183 0.000 1.159 514 E HN -0.003 8.124 8.360 -0.389 0.000 0.401 515 C N 2.765 121.943 119.300 -0.203 0.000 2.041 515 C HA -0.183 4.261 4.460 -0.153 -0.075 0.416 515 C C 0.795 175.724 174.990 -0.103 0.000 1.521 515 C CA 0.832 59.770 59.018 -0.133 0.000 1.444 515 C CB -0.121 27.580 27.740 -0.065 0.000 2.659 515 C HN 0.487 8.531 8.230 -0.122 0.112 0.615 516 T N 5.277 119.741 114.554 -0.149 0.000 3.658 516 T HA 0.010 4.394 4.350 0.056 0.000 0.250 516 T C 0.292 175.070 174.700 0.129 0.000 1.060 516 T CA 0.769 62.867 62.100 -0.002 0.000 0.962 516 T CB -1.212 67.620 68.868 -0.061 0.000 1.075 516 T HN 0.255 8.377 8.240 -0.196 0.000 0.610 517 G N -0.882 108.035 108.800 0.196 0.000 3.443 517 G HA2 0.314 4.367 3.960 0.155 0.000 0.252 517 G HA3 0.314 4.407 3.960 0.222 0.000 0.252 517 G C -1.406 173.638 174.900 0.240 0.000 1.015 517 G CA 0.325 45.548 45.100 0.206 0.000 0.891 517 G HN 0.072 8.338 8.290 0.205 0.146 0.510 518 C N -4.315 115.175 119.300 0.317 0.000 4.905 518 C HA 0.358 4.905 4.460 0.144 0.000 0.494 518 C C -0.963 174.197 174.990 0.284 0.000 1.056 518 C CA 0.480 59.645 59.018 0.245 0.000 2.487 518 C CB 1.213 29.123 27.740 0.283 0.000 3.224 518 C HN 0.188 8.677 8.230 0.430 0.000 0.410 519 H N 0.850 119.963 119.070 0.072 0.000 2.886 519 H HA -0.417 4.180 4.556 0.015 -0.031 0.294 519 H C -0.781 174.571 175.328 0.039 0.000 1.246 519 H CA 0.687 56.756 56.048 0.034 0.000 1.142 519 H CB -3.232 26.541 29.762 0.019 0.000 1.358 519 H HN 0.489 8.911 8.280 0.382 0.087 0.406 520 K N -2.685 117.820 120.400 0.175 0.000 2.367 520 K HA 0.019 4.407 4.320 0.114 0.000 0.194 520 K C -0.364 176.276 176.600 0.067 0.000 1.027 520 K CA 0.682 57.054 56.287 0.141 0.000 1.075 520 K CB 1.130 33.764 32.500 0.223 0.000 0.845 520 K HN -0.367 7.988 8.250 0.208 0.020 0.529 521 V N -6.413 113.491 119.914 -0.017 0.000 3.159 521 V HA 0.161 4.216 4.120 -0.109 0.000 0.308 521 V C -2.692 173.306 176.094 -0.159 0.000 1.190 521 V CA -2.183 60.048 62.300 -0.116 0.000 1.037 521 V CB 3.477 35.208 31.823 -0.154 0.000 1.060 521 V HN -0.665 7.466 8.190 -0.011 0.053 0.437 522 N N -1.651 116.853 118.700 -0.327 0.000 2.331 522 N HA 0.254 4.914 4.740 -0.133 0.000 0.280 522 N C -2.305 172.880 175.510 -0.543 0.000 1.155 522 N CA -0.439 52.444 53.050 -0.278 0.000 0.822 522 N CB 3.844 42.220 38.487 -0.185 0.000 1.619 522 N HN -0.057 8.030 8.380 -0.488 0.000 0.476 523 Y N -3.437 116.778 120.300 -0.143 0.000 2.581 523 Y HA 0.363 4.836 4.550 -0.129 0.000 0.345 523 Y C 0.179 175.969 175.900 -0.182 0.000 1.036 523 Y CA -0.422 57.580 58.100 -0.164 0.000 1.042 523 Y CB 4.599 42.934 38.460 -0.210 0.000 1.289 523 Y HN -0.465 7.811 8.280 -0.008 0.000 0.471 524 C N -0.626 118.654 119.300 -0.033 0.000 2.446 524 C HA -0.058 4.364 4.460 -0.062 0.000 0.277 524 C C 0.233 175.141 174.990 -0.136 0.000 1.275 524 C CA 0.207 59.177 59.018 -0.079 0.000 1.727 524 C CB -0.206 27.501 27.740 -0.054 0.000 2.010 524 C HN 0.455 8.688 8.230 0.005 0.000 0.486 525 S N -0.320 115.201 115.700 -0.298 0.000 2.745 525 S HA 0.187 4.545 4.470 -0.187 0.000 0.306 525 S C 0.730 175.074 174.600 -0.426 0.000 1.137 525 S CA -1.770 56.212 58.200 -0.363 0.000 0.900 525 S CB 1.892 64.821 63.200 -0.453 0.000 1.176 525 S HN -0.617 7.463 8.310 -0.383 0.000 0.520 526 T N 4.676 119.057 114.554 -0.288 0.000 2.812 526 T HA -0.181 4.035 4.350 -0.224 0.000 0.264 526 T C 1.598 176.136 174.700 -0.270 0.000 1.042 526 T CA 3.812 65.778 62.100 -0.223 0.000 1.140 526 T CB 0.188 68.996 68.868 -0.099 0.000 0.870 526 T HN 0.537 8.677 8.240 -0.168 0.000 0.445 527 F N -0.535 119.348 119.950 -0.112 0.000 2.161 527 F HA -0.263 4.186 4.527 -0.129 0.000 0.300 527 F C 1.315 177.006 175.800 -0.182 0.000 1.089 527 F CA 2.721 60.648 58.000 -0.122 0.000 1.282 527 F CB -1.677 37.278 39.000 -0.075 0.000 1.010 527 F HN -0.350 7.852 8.300 -0.164 0.000 0.485 528 C N -0.977 117.923 119.300 -0.666 0.000 2.413 528 C HA -0.221 4.236 4.460 -0.218 -0.127 0.276 528 C C 2.283 176.717 174.990 -0.927 0.000 1.248 528 C CA 2.264 60.945 59.018 -0.562 0.000 1.742 528 C CB -1.902 25.538 27.740 -0.500 0.000 2.017 528 C HN 0.046 7.442 8.230 -1.368 0.013 0.481 529 Q N 0.889 120.142 119.800 -0.911 0.000 2.079 529 Q HA -0.298 3.087 4.340 -1.591 0.000 0.200 529 Q C 2.023 177.702 176.000 -0.535 0.000 0.974 529 Q CA 2.776 58.050 55.803 -0.881 0.000 0.840 529 Q CB -0.611 27.876 28.738 -0.419 0.000 0.898 529 Q HN -0.233 7.546 8.270 -0.639 0.107 0.430 530 R N -0.982 119.274 120.500 -0.408 0.000 2.090 530 R HA -0.349 3.646 4.340 -0.575 0.000 0.228 530 R C 1.847 178.117 176.300 -0.050 0.000 1.110 530 R CA 3.325 59.240 56.100 -0.309 0.000 0.973 530 R CB -0.190 29.990 30.300 -0.199 0.000 0.869 530 R HN -0.458 7.591 8.270 -0.368 0.000 0.440 531 K N -0.917 119.449 120.400 -0.058 0.000 1.973 531 K HA -0.277 4.090 4.320 0.078 0.000 0.210 531 K C 2.983 179.636 176.600 0.088 0.000 1.045 531 K CA 3.541 59.850 56.287 0.038 0.000 0.937 531 K CB -0.053 32.471 32.500 0.040 0.000 0.721 531 K HN 0.024 8.107 8.250 -0.143 0.081 0.438 532 D N -1.400 118.993 120.400 -0.011 0.000 2.323 532 D HA 0.002 4.710 4.640 0.113 0.000 0.209 532 D C 1.681 178.115 176.300 0.224 0.000 0.973 532 D CA 2.920 56.971 54.000 0.085 0.000 0.874 532 D CB 0.045 40.888 40.800 0.073 0.000 0.930 532 D HN 0.235 8.478 8.370 -0.213 0.000 0.521 533 W N -1.094 120.189 121.300 -0.028 0.000 2.961 533 W HA -0.076 4.706 4.660 0.204 0.000 0.240 533 W C -0.419 176.191 176.519 0.152 0.000 1.305 533 W CA -0.805 56.602 57.345 0.105 0.000 1.465 533 W CB -1.602 27.888 29.460 0.049 0.000 1.135 533 W HN -0.573 7.740 8.180 0.294 0.044 0.688 534 K N 1.183 121.634 120.400 0.085 0.000 2.160 534 K HA -0.401 4.116 4.320 -0.179 -0.305 0.206 534 K C 1.519 178.130 176.600 0.018 0.000 1.047 534 K CA 3.324 59.591 56.287 -0.035 0.000 0.930 534 K CB -0.966 31.581 32.500 0.078 0.000 0.720 534 K HN -0.765 7.523 8.250 0.229 0.099 0.450 535 D N -4.122 116.321 120.400 0.071 0.000 2.240 535 D HA -0.119 4.527 4.640 0.010 0.000 0.206 535 D C 2.030 178.397 176.300 0.112 0.000 0.963 535 D CA 2.661 56.704 54.000 0.071 0.000 0.863 535 D CB 0.306 41.132 40.800 0.043 0.000 0.973 535 D HN -0.847 7.561 8.370 0.099 0.021 0.501 536 H N 0.873 119.931 119.070 -0.020 0.000 2.436 536 H HA -0.097 4.474 4.556 0.026 0.000 0.294 536 H C 1.947 177.109 175.328 -0.277 0.000 1.048 536 H CA 2.953 58.985 56.048 -0.026 0.000 1.353 536 H CB 0.679 30.539 29.762 0.164 0.000 1.414 536 H HN -0.295 7.965 8.280 0.165 0.118 0.536 537 Q N -1.754 117.539 119.800 -0.845 0.000 2.308 537 Q HA -0.353 2.869 4.340 -1.863 0.000 0.209 537 Q C 0.531 176.106 176.000 -0.708 0.000 0.985 537 Q CA 2.696 57.629 55.803 -1.450 0.000 0.881 537 Q CB -0.471 27.149 28.738 -1.863 0.000 0.917 537 Q HN 0.398 8.039 8.270 -0.870 0.107 0.443 538 H N -2.550 116.248 119.070 -0.454 0.000 2.529 538 H HA -0.074 4.342 4.556 -0.234 0.000 0.277 538 H C 1.058 176.239 175.328 -0.245 0.000 0.999 538 H CA 1.453 57.335 56.048 -0.277 0.000 1.256 538 H CB 1.066 30.704 29.762 -0.206 0.000 1.402 538 H HN -0.587 7.547 8.280 -0.148 0.057 0.566 539 I N -8.105 112.329 120.570 -0.227 0.000 4.403 539 I HA 0.236 4.335 4.170 -0.118 0.000 0.331 539 I C -0.772 175.206 176.117 -0.231 0.000 1.327 539 I CA -0.696 60.474 61.300 -0.216 0.000 1.175 539 I CB 1.522 39.386 38.000 -0.227 0.000 1.165 539 I HN 0.078 7.875 8.210 -0.379 0.185 0.413 540 C N 2.474 121.602 119.300 -0.288 0.000 2.642 540 C HA -0.153 4.334 4.460 0.045 0.000 0.420 540 C C 1.175 176.202 174.990 0.061 0.000 1.349 540 C CA 2.974 61.991 59.018 -0.001 0.000 1.821 540 C CB -1.107 26.834 27.740 0.335 0.000 2.637 540 C HN -0.384 7.611 8.230 -0.392 0.000 0.605 541 G N 7.451 116.315 108.800 0.107 0.000 2.253 541 G HA2 -0.185 3.832 3.960 0.095 0.000 0.209 541 G HA3 -0.185 3.812 3.960 0.062 0.000 0.209 541 G C -1.261 173.668 174.900 0.048 0.000 0.997 541 G CA -0.053 45.094 45.100 0.078 0.000 0.640 541 G HN 0.168 8.549 8.290 0.151 0.000 0.496 542 Q N 0.940 120.761 119.800 0.036 0.000 2.348 542 Q HA 0.192 4.546 4.340 0.023 0.000 0.265 542 Q C -0.456 175.566 176.000 0.037 0.000 0.998 542 Q CA -1.498 54.319 55.803 0.024 0.000 0.831 542 Q CB 1.096 29.835 28.738 0.003 0.000 1.251 542 Q HN -0.519 7.689 8.270 0.030 0.080 0.456 543 S N 6.240 121.961 115.700 0.035 0.000 4.139 543 S HA -0.012 4.492 4.470 0.057 0.000 0.215 543 S C -1.157 173.462 174.600 0.031 0.000 1.390 543 S CA 0.101 58.324 58.200 0.039 0.000 0.885 543 S CB -1.189 62.028 63.200 0.027 0.000 1.560 543 S HN 0.647 8.973 8.310 0.027 0.000 0.449 544 A N 0.000 122.840 122.820 0.034 0.000 2.254 544 A HA 0.000 4.333 4.320 0.022 0.000 0.244 544 A CA 0.000 52.052 52.037 0.025 0.000 0.836 544 A CB 0.000 19.008 19.000 0.014 0.000 0.831 544 A HN 0.000 8.125 8.150 0.042 0.051 0.486