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 2k9y_1_A DATA FIRST_RESID 523 DATA SEQUENCE EFQTLSPEGS GNLAVIGGVA VGVVLLLVLA GVGFFIHRRR K 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 523 E HA 0.000 4.397 4.350 0.079 0.000 0.291 523 E C 0.000 176.626 176.600 0.044 0.000 1.382 523 E CA 0.000 56.438 56.400 0.064 0.000 0.976 523 E CB 0.000 29.704 29.700 0.008 0.000 0.812 524 F N 2.126 122.078 119.950 0.003 0.000 2.504 524 F HA 0.034 4.563 4.527 0.003 0.000 0.369 524 F C -0.004 175.798 175.800 0.003 0.000 1.082 524 F CA 0.316 58.318 58.000 0.003 0.000 1.216 524 F CB 0.502 39.503 39.000 0.002 0.000 1.108 524 F HN -0.382 8.144 8.300 0.378 0.000 0.554 525 Q N 4.102 123.953 119.800 0.085 0.000 2.359 525 Q HA 0.307 4.703 4.340 0.093 0.000 0.274 525 Q C -1.063 174.973 176.000 0.059 0.000 1.074 525 Q CA -0.683 55.160 55.803 0.066 0.000 0.810 525 Q CB 3.825 32.575 28.738 0.019 0.000 1.342 525 Q HN 0.299 8.545 8.270 -0.041 0.000 0.427 526 T N -0.731 113.860 114.554 0.062 0.000 3.143 526 T HA 0.128 4.501 4.350 0.038 0.000 0.312 526 T C -0.321 174.400 174.700 0.035 0.000 0.986 526 T CA 0.059 62.189 62.100 0.051 0.000 1.024 526 T CB 0.960 69.872 68.868 0.073 0.000 1.030 526 T HN 0.070 8.347 8.240 0.061 0.000 0.448 527 L N 6.030 127.267 121.223 0.023 0.000 2.287 527 L HA 0.355 4.707 4.340 0.019 0.000 0.280 527 L C 0.167 177.047 176.870 0.016 0.000 1.055 527 L CA -1.214 53.637 54.840 0.018 0.000 0.863 527 L CB -1.247 40.819 42.059 0.012 0.000 1.245 527 L HN 0.228 8.470 8.230 0.020 0.000 0.432 528 S N 5.938 121.649 115.700 0.017 0.000 2.566 528 S HA 0.076 4.556 4.470 0.016 0.000 0.280 528 S C -1.092 173.514 174.600 0.011 0.000 1.343 528 S CA -1.136 57.073 58.200 0.015 0.000 1.036 528 S CB 0.137 63.346 63.200 0.015 0.000 0.866 528 S HN 0.054 8.375 8.310 0.019 0.000 0.526 529 P HA 0.027 4.452 4.420 0.008 0.000 0.270 529 P C -1.356 175.949 177.300 0.007 0.000 1.242 529 P CA 0.083 63.188 63.100 0.008 0.000 0.768 529 P CB -0.004 31.700 31.700 0.008 0.000 0.820 530 E N 4.254 124.458 120.200 0.006 0.000 2.325 530 E HA 0.224 4.577 4.350 0.006 0.000 0.248 530 E C -0.703 175.900 176.600 0.005 0.000 0.912 530 E CA -0.131 56.272 56.400 0.006 0.000 0.782 530 E CB 1.218 30.922 29.700 0.006 0.000 1.264 530 E HN 0.208 8.572 8.360 0.006 0.000 0.417 531 G N 0.878 109.680 108.800 0.004 0.000 2.519 531 G HA2 0.364 4.326 3.960 0.003 0.000 0.307 531 G HA3 0.364 4.326 3.960 0.003 0.000 0.307 531 G C -1.062 173.840 174.900 0.003 0.000 1.266 531 G CA 0.086 45.188 45.100 0.003 0.000 0.970 531 G HN 0.200 8.492 8.290 0.004 0.000 0.481 532 S N 0.206 115.908 115.700 0.003 0.000 2.930 532 S HA 0.112 4.584 4.470 0.003 0.000 0.253 532 S C -0.148 174.453 174.600 0.002 0.000 1.083 532 S CA 0.676 58.877 58.200 0.002 0.000 0.836 532 S CB 1.222 64.423 63.200 0.002 0.000 0.814 532 S HN 0.447 8.759 8.310 0.003 0.000 0.467 533 G N 2.194 110.995 108.800 0.002 0.000 3.349 533 G HA2 0.094 4.055 3.960 0.002 0.000 0.155 533 G HA3 0.094 4.055 3.960 0.001 0.000 0.155 533 G C -0.982 173.919 174.900 0.002 0.000 1.219 533 G CA 0.477 45.578 45.100 0.002 0.000 1.356 533 G HN -0.416 7.875 8.290 0.002 0.000 0.687 534 N N 0.130 118.831 118.700 0.001 0.000 2.416 534 N HA 0.076 4.817 4.740 0.001 0.000 0.177 534 N C 1.910 177.421 175.510 0.001 0.000 1.036 534 N CA 1.095 54.146 53.050 0.001 0.000 0.901 534 N CB 0.234 38.722 38.487 0.001 0.000 0.976 534 N HN 0.106 8.486 8.380 0.001 0.000 0.444 535 L N -0.896 120.328 121.223 0.001 0.000 2.376 535 L HA -0.097 4.243 4.340 0.001 0.000 0.219 535 L C 1.513 178.384 176.870 0.002 0.000 1.133 535 L CA 1.598 56.439 54.840 0.001 0.000 0.816 535 L CB -1.643 40.417 42.059 0.001 0.000 0.933 535 L HN -0.124 8.075 8.230 0.001 0.032 0.449 536 A N -0.668 122.153 122.820 0.002 0.000 1.969 536 A HA -0.186 4.135 4.320 0.002 0.000 0.218 536 A C 1.377 178.963 177.584 0.002 0.000 1.169 536 A CA 2.620 54.658 52.037 0.002 0.000 0.635 536 A CB -0.468 18.533 19.000 0.002 0.000 0.810 536 A HN -0.520 7.483 8.150 0.002 0.149 0.445 537 V N -1.684 118.231 119.914 0.002 0.000 2.688 537 V HA -0.545 3.576 4.120 0.001 0.000 0.256 537 V C 1.581 177.675 176.094 0.001 0.000 1.084 537 V CA 3.130 65.431 62.300 0.001 0.000 1.103 537 V CB -0.346 31.477 31.823 0.001 0.000 0.688 537 V HN -0.691 7.483 8.190 0.001 0.016 0.480 538 I N -0.494 120.077 120.570 0.001 0.000 2.113 538 I HA -0.487 3.684 4.170 0.000 0.000 0.238 538 I C 1.673 177.790 176.117 0.001 0.000 1.070 538 I CA 4.080 65.381 61.300 0.001 0.000 1.332 538 I CB -0.796 37.205 38.000 0.001 0.000 1.044 538 I HN -0.586 7.462 8.210 0.001 0.163 0.402 539 G N -1.687 107.114 108.800 0.002 0.000 2.440 539 G HA2 -0.352 3.609 3.960 0.002 0.000 0.218 539 G HA3 -0.352 3.610 3.960 0.003 0.000 0.218 539 G C 1.520 176.421 174.900 0.002 0.000 1.154 539 G CA 1.963 47.064 45.100 0.002 0.000 0.767 539 G HN -0.387 7.904 8.290 0.002 0.000 0.552 540 G N 1.561 110.362 108.800 0.002 0.000 2.491 540 G HA2 -0.332 3.630 3.960 0.003 0.000 0.218 540 G HA3 -0.332 3.629 3.960 0.002 0.000 0.218 540 G C 1.659 176.560 174.900 0.001 0.000 1.180 540 G CA 2.003 47.104 45.100 0.002 0.000 0.774 540 G HN -0.461 7.831 8.290 0.002 0.000 0.562 541 V N 2.830 122.744 119.914 0.001 0.000 2.302 541 V HA -0.307 3.813 4.120 0.000 0.000 0.243 541 V C 1.819 177.913 176.094 -0.001 0.000 1.036 541 V CA 2.199 64.499 62.300 -0.000 0.000 1.020 541 V CB -0.794 31.029 31.823 -0.001 0.000 0.657 541 V HN -0.511 7.679 8.190 0.001 0.000 0.453 542 A N -0.435 122.385 122.820 -0.001 0.000 1.859 542 A HA -0.368 3.951 4.320 -0.002 0.000 0.218 542 A C 2.183 179.766 177.584 -0.001 0.000 1.209 542 A CA 3.482 55.518 52.037 -0.001 0.000 0.639 542 A CB -1.019 17.981 19.000 -0.001 0.000 0.835 542 A HN 0.175 8.325 8.150 -0.000 0.000 0.450 543 V N -1.909 118.005 119.914 -0.000 0.000 2.287 543 V HA -0.574 3.545 4.120 -0.001 0.000 0.248 543 V C 1.915 178.009 176.094 -0.001 0.000 1.053 543 V CA 4.772 67.072 62.300 -0.001 0.000 1.027 543 V CB -0.250 31.573 31.823 0.001 0.000 0.646 543 V HN 0.073 8.155 8.190 0.000 0.108 0.447 544 G N -1.799 107.001 108.800 -0.000 0.000 2.469 544 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 544 G HA3 -0.342 3.688 3.960 0.001 -0.069 0.220 544 G C 1.463 176.362 174.900 -0.001 0.000 1.136 544 G CA 2.253 47.353 45.100 0.000 0.000 0.759 544 G HN -0.565 7.725 8.290 0.000 0.000 0.562 545 V N 2.609 122.522 119.914 -0.001 0.000 2.358 545 V HA -0.425 3.694 4.120 -0.002 0.000 0.246 545 V C 2.070 178.162 176.094 -0.003 0.000 1.047 545 V CA 3.585 65.884 62.300 -0.002 0.000 1.035 545 V CB -0.565 31.256 31.823 -0.003 0.000 0.658 545 V HN -0.096 7.979 8.190 -0.001 0.115 0.452 546 V N 0.474 120.386 119.914 -0.004 0.000 2.233 546 V HA -0.520 3.597 4.120 -0.005 0.000 0.247 546 V C 2.084 178.175 176.094 -0.005 0.000 1.050 546 V CA 4.572 66.869 62.300 -0.005 0.000 1.010 546 V CB -0.753 31.066 31.823 -0.006 0.000 0.637 546 V HN -0.666 7.437 8.190 -0.003 0.085 0.444 547 L N -2.364 118.856 121.223 -0.005 0.000 2.013 547 L HA -0.426 3.908 4.340 -0.011 0.000 0.212 547 L C 2.274 179.143 176.870 -0.001 0.000 1.073 547 L CA 3.259 58.096 54.840 -0.006 0.000 0.753 547 L CB -0.775 41.281 42.059 -0.005 0.000 0.890 547 L HN -0.672 7.555 8.230 -0.005 0.000 0.432 548 L N -1.703 119.521 121.223 0.001 0.000 2.079 548 L HA -0.329 4.015 4.340 0.007 0.000 0.210 548 L C 2.156 179.030 176.870 0.007 0.000 1.081 548 L CA 2.823 57.666 54.840 0.005 0.000 0.752 548 L CB -0.959 41.102 42.059 0.004 0.000 0.896 548 L HN -0.635 7.595 8.230 0.000 0.000 0.433 549 L N -1.298 119.927 121.223 0.004 0.000 2.083 549 L HA -0.405 3.939 4.340 0.006 0.000 0.209 549 L C 2.001 178.879 176.870 0.014 0.000 1.083 549 L CA 3.095 57.938 54.840 0.005 0.000 0.752 549 L CB -0.211 41.847 42.059 -0.001 0.000 0.899 549 L HN -0.133 7.987 8.230 0.001 0.111 0.433 550 V N -0.402 119.519 119.914 0.010 0.000 2.244 550 V HA -0.471 3.662 4.120 0.023 0.000 0.244 550 V C 2.239 178.350 176.094 0.027 0.000 1.042 550 V CA 4.011 66.320 62.300 0.016 0.000 1.006 550 V CB -0.860 30.963 31.823 -0.001 0.000 0.641 550 V HN -0.576 7.509 8.190 0.004 0.107 0.446 551 L N -1.436 119.799 121.223 0.019 0.000 2.081 551 L HA -0.446 3.907 4.340 0.021 0.000 0.212 551 L C 2.061 178.959 176.870 0.047 0.000 1.080 551 L CA 2.817 57.673 54.840 0.026 0.000 0.754 551 L CB -1.986 40.085 42.059 0.020 0.000 0.893 551 L HN -0.538 7.699 8.230 0.011 0.000 0.433 552 A N -2.368 120.479 122.820 0.046 0.000 1.824 552 A HA -0.293 4.064 4.320 0.063 0.000 0.215 552 A C 2.242 179.886 177.584 0.101 0.000 1.209 552 A CA 3.117 55.190 52.037 0.059 0.000 0.614 552 A CB -0.869 18.151 19.000 0.033 0.000 0.852 552 A HN -0.092 8.065 8.150 0.032 0.013 0.447 553 G N -1.710 107.144 108.800 0.090 0.000 2.514 553 G HA2 -0.369 3.682 3.960 0.153 0.000 0.217 553 G HA3 -0.369 3.646 3.960 0.093 0.000 0.217 553 G C 1.393 176.426 174.900 0.222 0.000 1.198 553 G CA 2.041 47.223 45.100 0.137 0.000 0.780 553 G HN -0.446 7.879 8.290 0.058 0.000 0.565 554 V N 0.744 120.752 119.914 0.158 0.000 3.026 554 V HA -0.405 3.829 4.120 0.190 0.000 0.265 554 V C 1.367 177.495 176.094 0.056 0.000 1.121 554 V CA 2.424 64.796 62.300 0.121 0.000 1.142 554 V CB -0.457 31.395 31.823 0.049 0.000 0.730 554 V HN 0.104 8.360 8.190 0.110 0.000 0.503 555 G N -0.398 108.460 108.800 0.098 0.000 2.394 555 G HA2 -0.165 3.815 3.960 0.034 0.000 0.214 555 G HA3 -0.165 3.989 3.960 0.110 -0.127 0.214 555 G C 0.190 175.173 174.900 0.137 0.000 1.176 555 G CA 1.552 46.706 45.100 0.090 0.000 0.786 555 G HN -0.454 7.706 8.290 0.121 0.203 0.533 556 F N 1.901 121.893 119.950 0.069 0.000 2.374 556 F HA -0.053 4.528 4.527 0.090 0.000 0.291 556 F C 1.143 177.026 175.800 0.138 0.000 1.084 556 F CA 0.835 58.891 58.000 0.094 0.000 1.413 556 F CB 1.736 40.788 39.000 0.087 0.000 1.099 556 F HN -0.660 7.847 8.300 0.344 0.000 0.534 557 F N 0.982 120.936 119.950 0.006 0.000 2.408 557 F HA -0.314 4.116 4.527 -0.161 0.000 0.300 557 F C 0.175 175.849 175.800 -0.210 0.000 1.090 557 F CA 1.516 59.455 58.000 -0.101 0.000 1.427 557 F CB -0.147 38.866 39.000 0.022 0.000 1.070 557 F HN 0.491 8.964 8.300 0.451 0.098 0.549 558 I N -4.994 115.381 120.570 -0.324 0.000 2.703 558 I HA -0.197 3.613 4.170 -0.600 0.000 0.259 558 I C -0.304 175.496 176.117 -0.528 0.000 1.151 558 I CA 0.636 61.620 61.300 -0.526 0.000 1.470 558 I CB 0.728 38.402 38.000 -0.544 0.000 1.112 558 I HN -0.714 7.344 8.210 -0.158 0.057 0.437 559 H N -1.747 117.163 119.070 -0.267 0.000 2.535 559 H HA 0.256 4.680 4.556 -0.220 0.000 0.232 559 H C 0.114 175.198 175.328 -0.405 0.000 1.405 559 H CA -1.422 54.478 56.048 -0.247 0.000 1.224 559 H CB 0.076 29.761 29.762 -0.129 0.000 1.763 559 H HN -0.810 7.181 8.280 -0.295 0.111 0.529 560 R N -1.039 119.138 120.500 -0.539 0.000 2.153 560 R HA -0.113 3.299 4.340 -1.546 0.000 0.218 560 R C 0.173 176.312 176.300 -0.269 0.000 1.072 560 R CA 2.274 57.825 56.100 -0.916 0.000 0.990 560 R CB 0.175 29.885 30.300 -0.984 0.000 0.889 560 R HN 0.361 8.368 8.270 -0.438 0.000 0.452 561 R N -1.950 118.462 120.500 -0.147 0.000 2.629 561 R HA 0.131 4.458 4.340 -0.022 0.000 0.408 561 R C -1.372 174.903 176.300 -0.043 0.000 1.057 561 R CA -0.831 55.237 56.100 -0.053 0.000 1.119 561 R CB 0.091 30.371 30.300 -0.034 0.000 1.403 561 R HN -0.092 8.055 8.270 -0.161 0.026 0.576 562 R N -3.661 116.808 120.500 -0.052 0.000 3.724 562 R HA -0.382 3.872 4.340 -0.143 0.000 0.538 562 R C -0.924 175.335 176.300 -0.068 0.000 0.241 562 R CA 1.101 57.150 56.100 -0.084 0.000 1.673 562 R CB -0.604 29.651 30.300 -0.074 0.000 1.001 562 R HN -0.278 7.795 8.270 -0.057 0.163 0.567 563 K N 0.000 120.337 120.400 -0.105 0.000 0.000 563 K HA 0.000 4.299 4.320 -0.036 0.000 0.000 563 K CA 0.000 56.248 56.287 -0.066 0.000 0.000 563 K CB 0.000 32.454 32.500 -0.077 0.000 0.000 563 K HN 0.000 8.158 8.250 -0.153 0.000 0.000