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_D DATA FIRST_RESID 1469 DATA SEQUENCE QAAVNAAVQR VQVLPDADXL LHFATESTXX XXXXXXXLXA LXLDEPFIQK DATA SEQUENCE DVELRIMPPV Q 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 1469 Q HA 0.000 nan 4.340 nan 0.000 0.214 1469 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1469 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1469 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 1470 A N -0.054 122.766 122.820 0.000 0.000 2.239 1470 A HA 0.537 4.857 4.320 -0.000 0.000 0.209 1470 A C 2.145 179.729 177.584 0.000 0.000 1.171 1470 A CA 1.722 53.759 52.037 0.000 0.000 0.768 1470 A CB -0.265 18.735 19.000 0.000 0.000 0.790 1470 A HN 1.556 nan 8.150 nan 0.000 0.478 1471 A N -1.011 121.809 122.820 0.000 0.000 2.178 1471 A HA 0.454 4.774 4.320 -0.000 0.000 0.211 1471 A C 1.950 179.534 177.584 0.000 0.000 1.157 1471 A CA 1.110 53.147 52.037 0.000 0.000 0.780 1471 A CB -0.492 18.508 19.000 0.000 0.000 0.828 1471 A HN 0.899 nan 8.150 nan 0.000 0.476 1472 V N -0.637 119.277 119.914 0.000 0.000 2.685 1472 V HA 0.006 4.126 4.120 -0.000 0.000 0.244 1472 V C 2.161 178.256 176.094 0.000 0.000 1.054 1472 V CA 2.069 64.369 62.300 0.000 0.000 1.076 1472 V CB -1.539 30.285 31.823 0.000 0.000 0.725 1472 V HN 0.575 nan 8.190 nan 0.000 0.467 1473 N N 0.727 119.427 118.700 0.000 0.000 2.109 1473 N HA 0.053 4.793 4.740 -0.000 0.000 0.188 1473 N C 2.237 177.747 175.510 0.000 0.000 1.034 1473 N CA 2.294 55.344 53.050 0.000 0.000 0.846 1473 N CB -0.620 37.867 38.487 0.000 0.000 1.010 1473 N HN 0.941 nan 8.380 nan 0.000 0.425 1474 A N 0.120 122.941 122.820 0.000 0.000 2.019 1474 A HA 0.362 4.682 4.320 -0.000 0.000 0.219 1474 A C 2.611 180.195 177.584 0.000 0.000 1.164 1474 A CA 2.026 54.063 52.037 0.000 0.000 0.644 1474 A CB -0.639 18.361 19.000 0.000 0.000 0.805 1474 A HN 0.963 nan 8.150 nan 0.000 0.449 1475 A N -0.577 122.243 122.820 0.000 0.000 1.975 1475 A HA 0.362 4.681 4.320 -0.000 0.000 0.215 1475 A C 2.244 179.828 177.584 0.000 0.000 1.170 1475 A CA 1.296 53.333 52.037 0.000 0.000 0.656 1475 A CB -0.917 18.083 19.000 0.000 0.000 0.821 1475 A HN 1.000 nan 8.150 nan 0.000 0.449 1476 V N -0.636 119.278 119.914 0.000 0.000 2.427 1476 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 1476 V C 2.239 178.333 176.094 0.000 0.000 1.051 1476 V CA 2.586 64.887 62.300 0.000 0.000 1.048 1476 V CB -0.777 31.046 31.823 0.000 0.000 0.666 1476 V HN 0.569 nan 8.190 nan 0.000 0.456 1477 Q N 0.146 119.946 119.800 0.000 0.000 2.172 1477 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 1477 Q C 2.556 178.556 176.000 0.000 0.000 0.964 1477 Q CA 2.003 57.807 55.803 0.000 0.000 0.855 1477 Q CB -0.274 28.464 28.738 0.000 0.000 0.918 1477 Q HN 0.770 nan 8.270 nan 0.000 0.444 1478 R N 0.321 120.821 120.500 0.000 0.000 2.153 1478 R HA 0.022 4.362 4.340 -0.000 0.000 0.218 1478 R C 2.117 178.417 176.300 0.000 0.000 1.072 1478 R CA 1.159 57.260 56.100 0.000 0.000 0.990 1478 R CB -1.207 29.093 30.300 0.000 0.000 0.889 1478 R HN 0.122 nan 8.270 nan 0.000 0.452 1479 V N 1.701 121.616 119.914 0.000 0.000 2.358 1479 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 1479 V C 1.195 177.290 176.094 0.001 0.000 1.047 1479 V CA 1.564 63.864 62.300 0.001 0.000 1.035 1479 V CB -0.384 31.439 31.823 0.001 0.000 0.658 1479 V HN 0.871 nan 8.190 nan 0.000 0.452 1480 Q N 0.177 119.978 119.800 0.001 0.000 2.261 1480 Q HA 0.625 4.965 4.340 -0.000 0.000 0.252 1480 Q C -0.512 175.488 176.000 0.001 0.000 0.915 1480 Q CA 0.076 55.879 55.803 0.001 0.000 0.915 1480 Q CB 1.057 29.796 28.738 0.001 0.000 1.204 1480 Q HN 0.280 nan 8.270 nan 0.000 0.421 1481 V N 2.109 122.023 119.914 0.001 0.000 3.302 1481 V HA 0.825 4.944 4.120 -0.000 0.000 0.316 1481 V C -1.045 175.049 176.094 0.001 0.000 1.111 1481 V CA -1.066 61.234 62.300 0.001 0.000 1.029 1481 V CB 1.753 33.576 31.823 0.001 0.000 1.170 1481 V HN 0.788 nan 8.190 nan 0.000 0.452 1482 L N 2.823 124.047 121.223 0.001 0.000 2.476 1482 L HA 0.860 5.200 4.340 -0.000 0.000 0.269 1482 L C -1.998 174.873 176.870 0.000 0.000 0.965 1482 L CA -1.166 53.675 54.840 0.000 0.000 0.845 1482 L CB 1.331 43.390 42.059 0.000 0.000 1.259 1482 L HN 0.799 nan 8.230 nan 0.000 0.403 1483 P HA 0.543 nan 4.420 nan 0.000 0.312 1483 P C -1.528 175.772 177.300 0.000 0.000 1.308 1483 P CA -0.292 62.809 63.100 0.000 0.000 0.743 1483 P CB 0.826 32.527 31.700 0.001 0.000 1.364 1484 D N -1.643 118.757 120.400 -0.000 0.000 2.738 1484 D HA 0.415 5.055 4.640 -0.000 0.000 0.218 1484 D C -1.072 175.228 176.300 -0.001 0.000 1.345 1484 D CA -0.335 53.664 54.000 -0.001 0.000 0.943 1484 D CB 1.297 42.097 40.800 -0.001 0.000 1.514 1484 D HN 0.546 nan 8.370 nan 0.000 0.585 1485 A N 3.541 126.360 122.820 -0.001 0.000 2.537 1485 A HA 0.385 4.705 4.320 -0.000 0.000 0.260 1485 A C 0.289 177.870 177.584 -0.004 0.000 1.082 1485 A CA 0.150 52.186 52.037 -0.002 0.000 0.765 1485 A CB -0.156 18.843 19.000 -0.001 0.000 1.019 1485 A HN 0.562 nan 8.150 nan 0.000 0.507 1489 L N 1.521 122.475 121.223 -0.447 0.000 2.333 1489 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 1489 L C -0.539 175.887 176.870 -0.740 0.000 1.004 1489 L CA -0.299 54.183 54.840 -0.596 0.000 0.820 1489 L CB 1.200 42.995 42.059 -0.440 0.000 1.247 1489 L HN 0.350 nan 8.230 nan 0.000 0.416 1490 H N 4.787 123.608 119.070 -0.415 0.000 2.741 1490 H HA 0.340 4.896 4.556 -0.000 0.000 0.282 1490 H C -0.842 174.288 175.328 -0.331 0.000 1.122 1490 H CA -0.265 55.623 56.048 -0.266 0.000 1.293 1490 H CB 0.106 29.787 29.762 -0.136 0.000 1.415 1490 H HN 0.275 nan 8.280 nan 0.000 0.472 1491 F N 0.995 120.999 119.950 0.090 0.000 2.425 1491 F HA 0.524 5.051 4.527 -0.000 0.000 0.331 1491 F C 0.514 176.345 175.800 0.051 0.000 1.085 1491 F CA -0.909 57.122 58.000 0.053 0.000 1.028 1491 F CB 1.683 40.699 39.000 0.026 0.000 1.177 1491 F HN 0.535 nan 8.300 nan 0.000 0.487 1492 A N 1.423 124.387 122.820 0.241 0.000 3.399 1492 A HA 0.424 4.743 4.320 -0.000 0.000 0.262 1492 A C -0.746 176.902 177.584 0.106 0.000 1.145 1492 A CA -0.488 51.630 52.037 0.136 0.000 0.916 1492 A CB -0.373 18.680 19.000 0.089 0.000 1.360 1492 A HN 0.589 nan 8.150 nan 0.000 0.628 1493 T N 0.716 115.330 114.554 0.100 0.000 2.728 1493 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 1493 T C 0.902 175.626 174.700 0.040 0.000 0.940 1493 T CA 0.125 62.263 62.100 0.063 0.000 1.013 1493 T CB 1.521 70.414 68.868 0.042 0.000 0.912 1493 T HN 0.663 nan 8.240 nan 0.000 0.484 1494 E N 2.279 122.499 120.200 0.033 0.000 2.364 1494 E HA 0.073 4.423 4.350 -0.000 0.000 0.203 1494 E C 0.435 177.045 176.600 0.017 0.000 0.888 1494 E CA -0.051 56.363 56.400 0.024 0.000 0.989 1494 E CB 0.576 30.290 29.700 0.023 0.000 0.985 1494 E HN 0.654 nan 8.360 nan 0.000 0.499 1495 S N -0.363 115.347 115.700 0.017 0.000 2.482 1495 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 1495 S C -0.041 174.566 174.600 0.011 0.000 1.091 1495 S CA 0.077 58.285 58.200 0.013 0.000 1.057 1495 S CB 1.765 64.972 63.200 0.013 0.000 1.031 1495 S HN 0.346 nan 8.310 nan 0.000 0.485 1512 D N 1.716 122.127 120.400 0.018 0.000 2.671 1512 D HA 0.279 4.919 4.640 -0.000 0.000 0.228 1512 D C -0.654 175.656 176.300 0.017 0.000 1.102 1512 D CA 0.678 54.689 54.000 0.017 0.000 1.044 1512 D CB 0.004 40.812 40.800 0.012 0.000 1.113 1512 D HN 0.448 nan 8.370 nan 0.000 0.480 1513 E N 1.133 121.348 120.200 0.024 0.000 2.375 1513 E HA 0.412 4.762 4.350 -0.000 0.000 0.280 1513 E C -2.350 174.273 176.600 0.040 0.000 0.972 1513 E CA -1.314 55.099 56.400 0.022 0.000 0.782 1513 E CB 1.459 31.166 29.700 0.013 0.000 1.229 1513 E HN 0.089 nan 8.360 nan 0.000 0.439 1514 P HA 0.247 nan 4.420 nan 0.000 0.277 1514 P C -0.736 176.619 177.300 0.091 0.000 1.271 1514 P CA -0.421 62.719 63.100 0.067 0.000 0.795 1514 P CB 0.386 32.113 31.700 0.045 0.000 1.101 1515 F N 0.852 120.802 119.950 -0.000 0.000 2.438 1515 F HA 0.388 4.915 4.527 0.000 0.000 0.356 1515 F C -0.107 175.693 175.800 -0.000 0.000 1.099 1515 F CA -0.268 57.732 58.000 -0.000 0.000 1.185 1515 F CB 0.153 39.153 39.000 -0.000 0.000 1.115 1515 F HN 0.046 nan 8.300 nan 0.000 0.526 1516 I N 5.820 125.887 120.570 -0.839 0.000 2.447 1516 I HA 0.364 4.533 4.170 -0.000 0.000 0.287 1516 I C -0.087 175.489 176.117 -0.901 0.000 1.023 1516 I CA -0.560 60.368 61.300 -0.620 0.000 1.083 1516 I CB 1.460 39.279 38.000 -0.303 0.000 1.245 1516 I HN 0.665 nan 8.210 nan 0.000 0.434 1517 Q N 4.048 123.475 119.800 -0.621 0.000 2.293 1517 Q HA 0.629 4.969 4.340 -0.000 0.000 0.251 1517 Q C 0.160 176.049 176.000 -0.185 0.000 0.930 1517 Q CA -0.541 55.051 55.803 -0.351 0.000 0.893 1517 Q CB 0.432 29.147 28.738 -0.039 0.000 1.215 1517 Q HN 0.723 nan 8.270 nan 0.000 0.425 1518 K N 1.886 122.216 120.400 -0.116 0.000 2.319 1518 K HA 0.347 4.666 4.320 -0.000 0.000 0.265 1518 K C -0.306 176.271 176.600 -0.038 0.000 1.000 1518 K CA -0.037 56.209 56.287 -0.068 0.000 0.943 1518 K CB 0.191 32.668 32.500 -0.038 0.000 0.950 1518 K HN 0.879 nan 8.250 nan 0.000 0.485 1519 D N 0.710 121.091 120.400 -0.032 0.000 2.399 1519 D HA 0.272 4.912 4.640 -0.000 0.000 0.241 1519 D C 1.963 178.258 176.300 -0.008 0.000 1.133 1519 D CA 0.684 54.672 54.000 -0.019 0.000 0.890 1519 D CB 0.937 41.725 40.800 -0.019 0.000 1.201 1519 D HN 0.526 nan 8.370 nan 0.000 0.432 1520 V N 2.567 122.480 119.914 -0.003 0.000 2.236 1520 V HA -0.403 3.717 4.120 -0.000 0.000 0.255 1520 V C 2.116 178.211 176.094 0.002 0.000 1.068 1520 V CA 3.494 65.795 62.300 0.003 0.000 1.044 1520 V CB -1.500 30.325 31.823 0.003 0.000 0.653 1520 V HN 0.676 nan 8.190 nan 0.000 0.448 1521 E N -0.507 119.693 120.200 -0.000 0.000 2.347 1521 E HA 0.027 4.377 4.350 -0.000 0.000 0.196 1521 E C 1.899 178.499 176.600 -0.000 0.000 1.008 1521 E CA 1.222 57.623 56.400 0.000 0.000 0.852 1521 E CB -0.420 29.280 29.700 -0.001 0.000 0.783 1521 E HN 0.708 nan 8.360 nan 0.000 0.505 1522 L N 0.359 121.580 121.223 -0.002 0.000 2.217 1522 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 1522 L C 2.656 179.527 176.870 0.001 0.000 1.107 1522 L CA 2.020 56.858 54.840 -0.003 0.000 0.783 1522 L CB -0.044 42.011 42.059 -0.008 0.000 0.919 1522 L HN 0.561 nan 8.230 nan 0.000 0.442 1523 R N -1.388 119.115 120.500 0.004 0.000 2.344 1523 R HA 0.289 4.628 4.340 -0.000 0.000 0.209 1523 R C 1.788 178.093 176.300 0.009 0.000 0.886 1523 R CA 0.865 56.971 56.100 0.009 0.000 1.040 1523 R CB -0.468 29.841 30.300 0.015 0.000 1.114 1523 R HN 0.204 nan 8.270 nan 0.000 0.547 1524 I N 1.666 122.241 120.570 0.007 0.000 3.578 1524 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 1524 I C 1.151 177.272 176.117 0.005 0.000 1.280 1524 I CA 0.314 61.618 61.300 0.007 0.000 1.347 1524 I CB -0.603 37.401 38.000 0.006 0.000 1.051 1524 I HN 0.283 nan 8.210 nan 0.000 0.460 1525 M N -0.075 119.528 119.600 0.005 0.000 2.470 1525 M HA 0.676 5.156 4.480 -0.000 0.000 0.285 1525 M C -3.100 173.202 176.300 0.004 0.000 1.213 1525 M CA -1.926 53.376 55.300 0.004 0.000 0.901 1525 M CB 1.281 33.883 32.600 0.003 0.000 1.718 1525 M HN -0.029 nan 8.290 nan 0.000 0.469 1526 P HA 0.117 nan 4.420 nan 0.000 0.266 1526 P C -2.368 174.934 177.300 0.003 0.000 1.180 1526 P CA -0.181 62.922 63.100 0.004 0.000 0.765 1526 P CB -0.665 31.038 31.700 0.004 0.000 0.806 1527 P HA 0.029 nan 4.420 nan 0.000 0.272 1527 P C -0.239 177.062 177.300 0.002 0.000 1.240 1527 P CA -0.282 62.820 63.100 0.002 0.000 0.791 1527 P CB 0.197 31.899 31.700 0.003 0.000 0.978 1528 V N -2.793 117.122 119.914 0.001 0.000 2.540 1528 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 1528 V C 0.227 176.322 176.094 0.002 0.000 1.024 1528 V CA 0.006 62.307 62.300 0.001 0.000 1.105 1528 V CB -0.982 30.841 31.823 0.000 0.000 0.938 1528 V HN 0.894 nan 8.190 nan 0.000 0.482 1529 Q N 0.000 119.801 119.800 0.002 0.000 2.315 1529 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1529 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1529 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 1529 Q HN 0.000 nan 8.270 nan 0.000 0.481