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 1th1_1_C DATA FIRST_RESID 1468 DATA SEQUENCE KQAAVNAAVQ RVQVLPDADX LLHFATESTX XXXXXSXXLX ALXLDEPFIQ DATA SEQUENCE KDVELRIMPP VQ 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 1468 K HA 0.000 nan 4.320 nan 0.000 0.191 1468 K C 0.000 176.600 176.600 0.000 0.000 0.988 1468 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1468 K CB 0.000 32.500 32.500 0.000 0.000 1.064 1469 Q N 0.045 119.846 119.800 0.000 0.000 2.317 1469 Q HA 0.789 5.127 4.340 -0.004 0.000 0.229 1469 Q C 1.560 177.560 176.000 0.000 0.000 0.984 1469 Q CA 0.664 56.467 55.803 0.000 0.000 0.911 1469 Q CB 0.908 29.646 28.738 0.000 0.000 1.217 1469 Q HN 2.207 nan 8.270 nan 0.000 0.501 1470 A N -0.028 122.792 122.820 0.000 0.000 2.015 1470 A HA 0.279 4.596 4.320 -0.004 0.000 0.219 1470 A C 2.281 179.865 177.584 0.000 0.000 1.163 1470 A CA 2.014 54.051 52.037 0.000 0.000 0.646 1470 A CB -0.534 18.466 19.000 0.000 0.000 0.806 1470 A HN 1.534 nan 8.150 nan 0.000 0.448 1471 A N -1.225 121.595 122.820 0.000 0.000 2.072 1471 A HA 0.226 4.543 4.320 -0.004 0.000 0.216 1471 A C 2.098 179.682 177.584 0.000 0.000 1.156 1471 A CA 1.313 53.350 52.037 0.000 0.000 0.701 1471 A CB -0.420 18.580 19.000 0.000 0.000 0.816 1471 A HN 0.499 nan 8.150 nan 0.000 0.458 1472 V N 0.358 120.272 119.914 0.000 0.000 2.825 1472 V HA -0.049 4.069 4.120 -0.004 0.000 0.246 1472 V C 2.590 178.684 176.094 0.000 0.000 1.068 1472 V CA 2.022 64.322 62.300 0.000 0.000 1.088 1472 V CB -0.747 31.076 31.823 0.000 0.000 0.733 1472 V HN 0.734 nan 8.190 nan 0.000 0.468 1473 N N 0.006 118.706 118.700 0.000 0.000 2.270 1473 N HA -0.007 4.731 4.740 -0.004 0.000 0.181 1473 N C 1.761 177.271 175.510 0.000 0.000 1.016 1473 N CA 1.517 54.567 53.050 0.000 0.000 0.870 1473 N CB -0.513 37.974 38.487 0.000 0.000 0.979 1473 N HN 0.664 nan 8.380 nan 0.000 0.431 1474 A N -0.777 122.043 122.820 0.000 0.000 2.208 1474 A HA 0.634 4.952 4.320 -0.004 0.000 0.209 1474 A C 2.410 179.994 177.584 0.000 0.000 1.161 1474 A CA 1.311 53.348 52.037 0.000 0.000 0.782 1474 A CB -0.222 18.778 19.000 0.000 0.000 0.816 1474 A HN 0.805 nan 8.150 nan 0.000 0.477 1475 A N -0.638 122.182 122.820 0.000 0.000 1.997 1475 A HA 0.235 4.553 4.320 -0.004 0.000 0.212 1475 A C 1.914 179.498 177.584 0.000 0.000 1.178 1475 A CA 1.121 53.159 52.037 0.000 0.000 0.698 1475 A CB -0.380 18.620 19.000 0.000 0.000 0.842 1475 A HN 0.324 nan 8.150 nan 0.000 0.458 1476 V N 0.173 120.087 119.914 0.000 0.000 2.626 1476 V HA -0.211 3.907 4.120 -0.004 0.000 0.252 1476 V C 2.561 178.655 176.094 0.000 0.000 1.067 1476 V CA 1.892 64.192 62.300 0.000 0.000 1.081 1476 V CB -0.695 31.128 31.823 0.000 0.000 0.686 1476 V HN 0.623 nan 8.190 nan 0.000 0.468 1477 Q N 0.774 120.574 119.800 0.000 0.000 2.137 1477 Q HA -0.171 4.166 4.340 -0.004 0.000 0.198 1477 Q C 2.523 178.523 176.000 0.000 0.000 0.960 1477 Q CA 2.043 57.847 55.803 0.000 0.000 0.847 1477 Q CB 0.029 28.768 28.738 0.000 0.000 0.915 1477 Q HN 0.682 nan 8.270 nan 0.000 0.448 1478 R N -0.129 120.371 120.500 0.000 0.000 2.119 1478 R HA 0.012 4.350 4.340 -0.004 0.000 0.222 1478 R C 2.236 178.537 176.300 0.001 0.000 1.088 1478 R CA 1.221 57.322 56.100 0.001 0.000 0.984 1478 R CB -1.333 28.967 30.300 0.000 0.000 0.884 1478 R HN 0.185 nan 8.270 nan 0.000 0.447 1479 V N 1.186 121.100 119.914 0.001 0.000 2.427 1479 V HA -0.138 3.980 4.120 -0.004 0.000 0.248 1479 V C 1.577 177.672 176.094 0.001 0.000 1.051 1479 V CA 1.192 63.492 62.300 0.001 0.000 1.048 1479 V CB -0.366 31.457 31.823 0.001 0.000 0.666 1479 V HN 0.704 nan 8.190 nan 0.000 0.456 1480 Q N 0.049 119.850 119.800 0.001 0.000 2.332 1480 Q HA 0.452 4.789 4.340 -0.004 0.000 0.263 1480 Q C -0.644 175.357 176.000 0.001 0.000 0.979 1480 Q CA 0.189 55.992 55.803 0.001 0.000 0.885 1480 Q CB 1.313 30.051 28.738 0.001 0.000 1.218 1480 Q HN 0.420 nan 8.270 nan 0.000 0.405 1481 V N 1.335 121.249 119.914 0.001 0.000 2.960 1481 V HA 0.851 4.969 4.120 -0.004 0.000 0.315 1481 V C -0.855 175.240 176.094 0.001 0.000 1.087 1481 V CA -0.689 61.611 62.300 0.001 0.000 0.982 1481 V CB 1.858 33.682 31.823 0.001 0.000 1.039 1481 V HN 0.720 nan 8.190 nan 0.000 0.437 1482 L N 3.558 124.782 121.223 0.001 0.000 2.305 1482 L HA 0.933 5.271 4.340 -0.004 0.000 0.284 1482 L C -0.909 175.962 176.870 0.001 0.000 1.013 1482 L CA -1.446 53.394 54.840 0.001 0.000 0.819 1482 L CB 0.280 42.339 42.059 0.001 0.000 1.227 1482 L HN 0.947 nan 8.230 nan 0.000 0.417 1483 P HA 0.768 nan 4.420 nan 0.000 0.323 1483 P C -1.528 175.773 177.300 0.001 0.000 1.309 1483 P CA -0.208 62.892 63.100 0.001 0.000 0.739 1483 P CB 1.197 32.898 31.700 0.001 0.000 1.454 1484 D N -2.255 118.146 120.400 0.001 0.000 2.886 1484 D HA 0.521 5.159 4.640 -0.004 0.000 0.216 1484 D C -1.697 174.603 176.300 0.001 0.000 1.256 1484 D CA -0.435 53.566 54.000 0.001 0.000 0.844 1484 D CB 1.661 42.461 40.800 0.001 0.000 1.669 1484 D HN 0.535 nan 8.370 nan 0.000 0.513 1485 A N 3.004 125.824 122.820 0.000 0.000 2.276 1485 A HA 0.613 4.931 4.320 -0.004 0.000 0.316 1485 A C -0.416 177.167 177.584 -0.002 0.000 1.229 1485 A CA -0.576 51.461 52.037 0.000 0.000 0.851 1485 A CB 0.658 19.659 19.000 0.001 0.000 1.165 1485 A HN 0.508 nan 8.150 nan 0.000 0.513 1489 L N 2.544 123.512 121.223 -0.426 0.000 2.287 1489 L HA 0.447 4.785 4.340 -0.004 0.000 0.287 1489 L C -0.256 176.163 176.870 -0.752 0.000 1.022 1489 L CA -0.292 54.213 54.840 -0.559 0.000 0.814 1489 L CB 0.773 42.611 42.059 -0.368 0.000 1.217 1489 L HN 0.358 nan 8.230 nan 0.000 0.420 1490 H N 5.104 123.920 119.070 -0.425 0.000 2.761 1490 H HA 0.303 4.861 4.556 0.003 0.000 0.284 1490 H C -0.880 174.207 175.328 -0.402 0.000 1.105 1490 H CA -0.108 55.767 56.048 -0.288 0.000 1.352 1490 H CB 0.218 29.889 29.762 -0.151 0.000 1.423 1490 H HN 0.267 nan 8.280 nan 0.000 0.464 1491 F N 1.099 121.097 119.950 0.080 0.000 2.469 1491 F HA 0.493 5.016 4.527 -0.006 0.000 0.332 1491 F C 0.343 176.174 175.800 0.051 0.000 1.103 1491 F CA -0.909 57.120 58.000 0.048 0.000 0.979 1491 F CB 1.836 40.848 39.000 0.019 0.000 1.137 1491 F HN 0.550 nan 8.300 nan 0.000 0.463 1492 A N 1.900 124.851 122.820 0.219 0.000 3.266 1492 A HA 0.513 4.831 4.320 -0.004 0.000 0.310 1492 A C -0.724 176.922 177.584 0.103 0.000 1.066 1492 A CA -0.456 51.659 52.037 0.129 0.000 0.839 1492 A CB -0.114 18.936 19.000 0.082 0.000 1.192 1492 A HN 0.595 nan 8.150 nan 0.000 0.496 1493 T N 1.430 116.044 114.554 0.100 0.000 2.781 1493 T HA 0.334 4.681 4.350 -0.004 0.000 0.305 1493 T C 0.996 175.721 174.700 0.041 0.000 1.001 1493 T CA 0.091 62.231 62.100 0.066 0.000 0.950 1493 T CB 0.736 69.637 68.868 0.055 0.000 0.955 1493 T HN 0.767 nan 8.240 nan 0.000 0.471 1494 E N 1.734 121.955 120.200 0.034 0.000 2.490 1494 E HA 0.165 4.513 4.350 -0.004 0.000 0.209 1494 E C 0.285 176.896 176.600 0.018 0.000 0.971 1494 E CA -0.412 56.002 56.400 0.024 0.000 0.988 1494 E CB 0.546 30.259 29.700 0.023 0.000 1.029 1494 E HN 0.456 nan 8.360 nan 0.000 0.496 1495 S N -0.134 115.578 115.700 0.019 0.000 2.668 1495 S HA 0.643 5.111 4.470 -0.004 0.000 0.277 1495 S C -0.576 174.033 174.600 0.016 0.000 1.170 1495 S CA -0.598 57.611 58.200 0.015 0.000 0.994 1495 S CB 1.888 65.096 63.200 0.014 0.000 1.051 1495 S HN 0.064 nan 8.310 nan 0.000 0.484 1512 D N 2.224 122.636 120.400 0.019 0.000 2.619 1512 D HA 0.232 4.870 4.640 -0.004 0.000 0.224 1512 D C -0.874 175.438 176.300 0.020 0.000 1.133 1512 D CA 0.308 54.319 54.000 0.019 0.000 1.017 1512 D CB 0.251 41.059 40.800 0.014 0.000 1.077 1512 D HN 0.298 nan 8.370 nan 0.000 0.503 1513 E N 1.271 121.487 120.200 0.028 0.000 2.413 1513 E HA 0.408 4.756 4.350 -0.004 0.000 0.277 1513 E C -2.139 174.488 176.600 0.045 0.000 0.958 1513 E CA -1.427 54.989 56.400 0.027 0.000 0.779 1513 E CB 1.757 31.470 29.700 0.021 0.000 1.278 1513 E HN 0.204 nan 8.360 nan 0.000 0.456 1514 P HA 0.310 nan 4.420 nan 0.000 0.278 1514 P C -0.456 176.905 177.300 0.101 0.000 1.258 1514 P CA -0.510 62.632 63.100 0.070 0.000 0.811 1514 P CB 0.557 32.283 31.700 0.045 0.000 1.063 1515 F N 1.548 121.498 119.950 0.000 0.000 2.494 1515 F HA 0.284 4.809 4.527 -0.004 0.000 0.369 1515 F C -0.066 175.734 175.800 0.000 0.000 1.098 1515 F CA -0.201 57.799 58.000 0.000 0.000 1.154 1515 F CB -0.151 38.849 39.000 -0.000 0.000 1.103 1515 F HN 0.056 nan 8.300 nan 0.000 0.549 1516 I N 6.407 126.632 120.570 -0.574 0.000 2.339 1516 I HA 0.203 4.371 4.170 -0.004 0.000 0.290 1516 I C -0.266 175.382 176.117 -0.782 0.000 0.994 1516 I CA -0.713 60.277 61.300 -0.518 0.000 1.191 1516 I CB 1.637 39.490 38.000 -0.243 0.000 1.343 1516 I HN 0.574 nan 8.210 nan 0.000 0.458 1517 Q N 6.141 125.533 119.800 -0.680 0.000 2.261 1517 Q HA 0.284 4.621 4.340 -0.004 0.000 0.252 1517 Q C -0.646 175.216 176.000 -0.230 0.000 0.915 1517 Q CA -0.580 54.932 55.803 -0.485 0.000 0.915 1517 Q CB 1.160 29.739 28.738 -0.264 0.000 1.204 1517 Q HN 0.463 nan 8.270 nan 0.000 0.421 1518 K N 2.523 122.835 120.400 -0.148 0.000 2.295 1518 K HA 0.087 4.405 4.320 -0.004 0.000 0.270 1518 K C -0.652 175.916 176.600 -0.053 0.000 1.011 1518 K CA -0.569 55.669 56.287 -0.082 0.000 0.953 1518 K CB 0.452 32.925 32.500 -0.046 0.000 0.956 1518 K HN 0.598 nan 8.250 nan 0.000 0.477 1519 D N 1.080 121.455 120.400 -0.042 0.000 2.449 1519 D HA -0.083 4.555 4.640 -0.004 0.000 0.236 1519 D C 1.283 177.574 176.300 -0.016 0.000 1.149 1519 D CA 0.003 53.987 54.000 -0.028 0.000 0.878 1519 D CB 0.822 41.608 40.800 -0.023 0.000 1.198 1519 D HN 0.132 nan 8.370 nan 0.000 0.446 1520 V N 1.779 121.687 119.914 -0.010 0.000 2.392 1520 V HA -0.257 3.861 4.120 -0.004 0.000 0.249 1520 V C 2.217 178.310 176.094 -0.001 0.000 1.059 1520 V CA 1.923 64.222 62.300 -0.002 0.000 1.051 1520 V CB -0.455 31.369 31.823 0.000 0.000 0.658 1520 V HN 0.584 nan 8.190 nan 0.000 0.455 1521 E N -0.210 119.988 120.200 -0.004 0.000 2.204 1521 E HA -0.197 4.150 4.350 -0.004 0.000 0.195 1521 E C 1.829 178.428 176.600 -0.003 0.000 0.990 1521 E CA 1.055 57.453 56.400 -0.003 0.000 0.821 1521 E CB -0.045 29.652 29.700 -0.005 0.000 0.750 1521 E HN 0.414 nan 8.360 nan 0.000 0.477 1522 L N 0.532 121.752 121.223 -0.005 0.000 2.102 1522 L HA 0.005 4.343 4.340 -0.004 0.000 0.202 1522 L C 2.187 179.058 176.870 0.001 0.000 1.076 1522 L CA 1.607 56.445 54.840 -0.004 0.000 0.761 1522 L CB -0.654 41.399 42.059 -0.009 0.000 0.921 1522 L HN 0.193 nan 8.230 nan 0.000 0.444 1523 R N -0.765 119.737 120.500 0.003 0.000 2.310 1523 R HA 0.191 4.529 4.340 -0.004 0.000 0.202 1523 R C 1.600 177.906 176.300 0.010 0.000 0.933 1523 R CA 0.997 57.103 56.100 0.009 0.000 1.054 1523 R CB -0.577 29.733 30.300 0.015 0.000 0.985 1523 R HN 0.290 nan 8.270 nan 0.000 0.489 1524 I N -0.340 120.234 120.570 0.007 0.000 3.172 1524 I HA 0.279 4.447 4.170 -0.004 0.000 0.278 1524 I C 0.892 177.012 176.117 0.005 0.000 1.174 1524 I CA 0.306 61.610 61.300 0.007 0.000 1.445 1524 I CB -0.062 37.941 38.000 0.006 0.000 1.175 1524 I HN 0.045 nan 8.210 nan 0.000 0.447 1525 M N 2.097 121.700 119.600 0.004 0.000 2.249 1525 M HA 0.542 5.020 4.480 -0.004 0.000 0.351 1525 M C -2.213 174.090 176.300 0.004 0.000 1.180 1525 M CA -3.251 52.051 55.300 0.003 0.000 1.127 1525 M CB 0.604 33.205 32.600 0.002 0.000 1.546 1525 M HN 0.229 nan 8.290 nan 0.000 0.461 1526 P HA 0.265 nan 4.420 nan 0.000 0.275 1526 P C -2.519 174.783 177.300 0.004 0.000 1.228 1526 P CA -0.887 62.216 63.100 0.005 0.000 0.786 1526 P CB -0.603 31.099 31.700 0.005 0.000 0.927 1527 P HA 0.013 nan 4.420 nan 0.000 0.268 1527 P C -0.238 177.064 177.300 0.003 0.000 1.208 1527 P CA -0.048 63.054 63.100 0.004 0.000 0.777 1527 P CB 0.241 31.943 31.700 0.004 0.000 0.875 1528 V N 0.915 120.831 119.914 0.003 0.000 2.557 1528 V HA 0.257 4.375 4.120 -0.004 0.000 0.301 1528 V C 1.136 177.231 176.094 0.003 0.000 1.026 1528 V CA 0.537 62.838 62.300 0.002 0.000 1.137 1528 V CB -0.648 31.175 31.823 0.002 0.000 0.917 1528 V HN 0.894 nan 8.190 nan 0.000 0.484 1529 Q N 0.000 119.802 119.800 0.003 0.000 0.000 1529 Q HA 0.000 4.338 4.340 -0.004 0.000 0.000 1529 Q CA 0.000 55.805 55.803 0.004 0.000 0.000 1529 Q CB 0.000 28.741 28.738 0.004 0.000 0.000 1529 Q HN 0.000 nan 8.270 nan 0.000 0.000