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 1v18_1_B DATA FIRST_RESID 1485 DATA SEQUENCE ADTLLHFATE STPDGXXXXX XLXALXLDEP FIQKDVELRI MPPV 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 1485 A HA 0.000 nan 4.320 nan 0.000 0.244 1485 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1485 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1485 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 1486 D N 1.824 122.220 120.400 -0.006 0.000 2.341 1486 D HA 0.505 5.131 4.640 -0.024 0.000 0.245 1486 D C 0.478 176.767 176.300 -0.018 0.000 1.106 1486 D CA 0.822 54.815 54.000 -0.011 0.000 0.905 1486 D CB 1.261 42.056 40.800 -0.009 0.000 1.202 1486 D HN 0.732 nan 8.370 nan 0.000 0.426 1487 T N -1.376 113.160 114.554 -0.030 0.000 2.885 1487 T HA 0.632 4.967 4.350 -0.024 0.000 0.285 1487 T C 0.212 174.858 174.700 -0.091 0.000 1.019 1487 T CA -0.970 61.101 62.100 -0.050 0.000 1.010 1487 T CB 0.950 69.790 68.868 -0.047 0.000 1.022 1487 T HN 0.158 nan 8.240 nan 0.000 0.466 1488 L N 1.980 123.113 121.223 -0.150 0.000 2.375 1488 L HA 0.496 4.822 4.340 -0.024 0.000 0.271 1488 L C -0.186 176.412 176.870 -0.453 0.000 1.107 1488 L CA -1.041 53.633 54.840 -0.277 0.000 0.806 1488 L CB 0.850 42.705 42.059 -0.340 0.000 1.146 1488 L HN 0.486 nan 8.230 nan 0.000 0.447 1489 L N 2.979 123.943 121.223 -0.432 0.000 2.298 1489 L HA 0.343 4.669 4.340 -0.024 0.000 0.284 1489 L C -0.478 175.948 176.870 -0.740 0.000 1.013 1489 L CA -0.663 53.843 54.840 -0.557 0.000 0.824 1489 L CB 0.808 42.617 42.059 -0.418 0.000 1.221 1489 L HN 0.494 nan 8.230 nan 0.000 0.418 1490 H N 4.538 123.343 119.070 -0.441 0.000 2.846 1490 H HA 0.265 4.806 4.556 -0.024 0.000 0.278 1490 H C -0.727 174.357 175.328 -0.408 0.000 1.117 1490 H CA -0.153 55.711 56.048 -0.306 0.000 1.406 1490 H CB 0.379 30.044 29.762 -0.161 0.000 1.445 1490 H HN 0.250 nan 8.280 nan 0.000 0.469 1491 F N 0.995 121.001 119.950 0.093 0.000 2.422 1491 F HA 0.481 4.994 4.527 -0.024 0.000 0.333 1491 F C 0.526 176.357 175.800 0.053 0.000 1.095 1491 F CA -0.884 57.150 58.000 0.055 0.000 1.038 1491 F CB 1.767 40.783 39.000 0.027 0.000 1.156 1491 F HN 0.567 nan 8.300 nan 0.000 0.483 1492 A N 1.467 124.425 122.820 0.229 0.000 3.448 1492 A HA 0.379 4.685 4.320 -0.024 0.000 0.232 1492 A C -0.617 177.030 177.584 0.106 0.000 1.018 1492 A CA -0.487 51.630 52.037 0.132 0.000 0.996 1492 A CB -0.551 18.499 19.000 0.083 0.000 1.283 1492 A HN 0.575 nan 8.150 nan 0.000 0.586 1493 T N 0.549 115.169 114.554 0.110 0.000 2.727 1493 T HA 0.231 4.566 4.350 -0.024 0.000 0.295 1493 T C 0.907 175.634 174.700 0.044 0.000 0.915 1493 T CA 0.242 62.384 62.100 0.070 0.000 1.066 1493 T CB 1.535 70.434 68.868 0.051 0.000 0.891 1493 T HN 0.661 nan 8.240 nan 0.000 0.516 1494 E N 2.510 122.732 120.200 0.036 0.000 2.228 1494 E HA 0.077 4.413 4.350 -0.024 0.000 0.197 1494 E C 0.869 177.480 176.600 0.018 0.000 0.909 1494 E CA -0.044 56.371 56.400 0.025 0.000 0.911 1494 E CB 0.459 30.174 29.700 0.024 0.000 0.887 1494 E HN 0.493 nan 8.360 nan 0.000 0.481 1495 S N 0.787 116.498 115.700 0.019 0.000 2.448 1495 S HA 0.184 4.639 4.470 -0.024 0.000 0.279 1495 S C -0.574 174.034 174.600 0.013 0.000 1.195 1495 S CA -0.285 57.924 58.200 0.014 0.000 1.051 1495 S CB 0.783 63.992 63.200 0.015 0.000 0.948 1495 S HN 0.132 nan 8.310 nan 0.000 0.493 1496 T N 6.736 121.295 114.554 0.008 0.000 2.855 1496 T HA 0.457 4.793 4.350 -0.024 0.000 0.281 1496 T C -2.492 172.210 174.700 0.003 0.000 1.007 1496 T CA -1.037 61.066 62.100 0.004 0.000 1.009 1496 T CB 1.172 70.041 68.868 0.001 0.000 0.983 1496 T HN 0.436 nan 8.240 nan 0.000 0.455 1497 P HA -0.027 nan 4.420 nan 0.000 0.255 1497 P C 0.904 178.205 177.300 0.001 0.000 1.151 1497 P CA 0.139 63.240 63.100 0.001 0.000 0.767 1497 P CB 0.423 32.122 31.700 -0.001 0.000 0.736 1498 D N 3.223 123.624 120.400 0.002 0.000 2.205 1498 D HA -0.207 4.419 4.640 -0.024 0.000 0.190 1498 D C 1.035 177.336 176.300 0.001 0.000 1.002 1498 D CA 1.690 55.691 54.000 0.003 0.000 0.848 1498 D CB -1.112 39.690 40.800 0.003 0.000 0.975 1498 D HN 0.551 nan 8.370 nan 0.000 0.449 1512 D N 2.280 122.690 120.400 0.017 0.000 2.508 1512 D HA 0.294 4.920 4.640 -0.024 0.000 0.224 1512 D C -0.779 175.531 176.300 0.017 0.000 1.171 1512 D CA 0.503 54.514 54.000 0.017 0.000 1.006 1512 D CB 0.398 41.206 40.800 0.012 0.000 1.073 1512 D HN 0.301 nan 8.370 nan 0.000 0.513 1513 E N 2.186 122.401 120.200 0.024 0.000 2.390 1513 E HA 0.388 4.724 4.350 -0.024 0.000 0.277 1513 E C -2.350 174.272 176.600 0.036 0.000 0.939 1513 E CA -1.668 54.744 56.400 0.020 0.000 0.769 1513 E CB 1.041 30.747 29.700 0.010 0.000 1.251 1513 E HN 0.255 nan 8.360 nan 0.000 0.450 1514 P HA 0.230 nan 4.420 nan 0.000 0.275 1514 P C -0.522 176.818 177.300 0.067 0.000 1.228 1514 P CA -0.451 62.681 63.100 0.053 0.000 0.786 1514 P CB 0.226 31.942 31.700 0.027 0.000 0.927 1515 F N 3.183 123.133 119.950 -0.000 0.000 2.538 1515 F HA 0.263 4.791 4.527 0.000 0.000 0.371 1515 F C -0.360 175.440 175.800 0.000 0.000 1.087 1515 F CA 0.001 58.001 58.000 -0.000 0.000 1.250 1515 F CB 0.013 39.013 39.000 -0.000 0.000 1.110 1515 F HN 0.121 nan 8.300 nan 0.000 0.570 1516 I N 6.259 126.252 120.570 -0.962 0.000 2.436 1516 I HA 0.172 4.328 4.170 -0.024 0.000 0.289 1516 I C -0.474 175.028 176.117 -1.025 0.000 1.010 1516 I CA -1.088 59.772 61.300 -0.733 0.000 1.098 1516 I CB 1.574 39.365 38.000 -0.349 0.000 1.266 1516 I HN 0.449 nan 8.210 nan 0.000 0.434 1517 Q N 5.379 124.791 119.800 -0.647 0.000 2.313 1517 Q HA 0.178 4.504 4.340 -0.024 0.000 0.266 1517 Q C -0.377 175.510 176.000 -0.188 0.000 0.989 1517 Q CA 0.163 55.775 55.803 -0.319 0.000 0.890 1517 Q CB 1.390 30.108 28.738 -0.034 0.000 1.200 1517 Q HN 0.470 nan 8.270 nan 0.000 0.396 1518 K N 2.193 122.523 120.400 -0.116 0.000 2.237 1518 K HA 0.038 4.343 4.320 -0.024 0.000 0.270 1518 K C -0.650 175.931 176.600 -0.032 0.000 1.015 1518 K CA -0.612 55.634 56.287 -0.069 0.000 0.949 1518 K CB 0.645 33.122 32.500 -0.039 0.000 0.976 1518 K HN 0.415 nan 8.250 nan 0.000 0.472 1519 D N 2.365 122.748 120.400 -0.030 0.000 2.658 1519 D HA -0.143 4.483 4.640 -0.024 0.000 0.230 1519 D C 1.217 177.515 176.300 -0.004 0.000 1.118 1519 D CA 0.221 54.212 54.000 -0.016 0.000 0.848 1519 D CB 0.884 41.675 40.800 -0.015 0.000 1.160 1519 D HN 0.335 nan 8.370 nan 0.000 0.497 1520 V N 3.659 123.575 119.914 0.002 0.000 2.317 1520 V HA -0.324 3.782 4.120 -0.024 0.000 0.251 1520 V C 2.069 178.167 176.094 0.007 0.000 1.065 1520 V CA 2.290 64.595 62.300 0.009 0.000 1.049 1520 V CB -0.194 31.634 31.823 0.009 0.000 0.651 1520 V HN 0.615 nan 8.190 nan 0.000 0.450 1521 E N 0.106 120.308 120.200 0.003 0.000 2.153 1521 E HA -0.216 4.120 4.350 -0.024 0.000 0.194 1521 E C 2.112 178.714 176.600 0.003 0.000 0.988 1521 E CA 1.537 57.939 56.400 0.003 0.000 0.811 1521 E CB -0.743 28.958 29.700 0.001 0.000 0.746 1521 E HN 0.637 nan 8.360 nan 0.000 0.466 1522 L N 0.014 121.238 121.223 0.002 0.000 2.465 1522 L HA 0.020 4.346 4.340 -0.024 0.000 0.224 1522 L C 2.207 179.081 176.870 0.007 0.000 1.145 1522 L CA 0.687 55.528 54.840 0.002 0.000 0.834 1522 L CB -0.153 41.905 42.059 -0.003 0.000 0.944 1522 L HN 0.018 nan 8.230 nan 0.000 0.451 1523 R N -0.244 120.263 120.500 0.011 0.000 2.335 1523 R HA 0.165 4.491 4.340 -0.024 0.000 0.210 1523 R C 1.826 178.135 176.300 0.014 0.000 0.892 1523 R CA 0.192 56.301 56.100 0.016 0.000 1.048 1523 R CB 0.341 30.656 30.300 0.025 0.000 1.067 1523 R HN 0.384 nan 8.270 nan 0.000 0.524 1524 I N -3.492 117.084 120.570 0.011 0.000 4.070 1524 I HA 0.322 4.478 4.170 -0.024 0.000 0.328 1524 I C 0.215 176.337 176.117 0.007 0.000 1.298 1524 I CA -0.002 61.303 61.300 0.009 0.000 1.173 1524 I CB 0.439 38.444 38.000 0.009 0.000 1.051 1524 I HN -0.104 nan 8.210 nan 0.000 0.409 1525 M N 2.634 122.238 119.600 0.007 0.000 2.268 1525 M HA 0.525 4.991 4.480 -0.024 0.000 0.344 1525 M C -2.303 174.001 176.300 0.006 0.000 1.106 1525 M CA -1.561 53.742 55.300 0.005 0.000 1.010 1525 M CB 1.427 34.029 32.600 0.004 0.000 1.649 1525 M HN -0.166 nan 8.290 nan 0.000 0.443 1526 P HA 0.165 nan 4.420 nan 0.000 0.271 1526 P C -2.479 174.824 177.300 0.005 0.000 1.238 1526 P CA -0.573 62.530 63.100 0.006 0.000 0.794 1526 P CB -0.455 31.248 31.700 0.005 0.000 0.959 1527 P HA -0.019 nan 4.420 nan 0.000 0.269 1527 P C -1.413 175.889 177.300 0.004 0.000 1.215 1527 P CA -0.412 62.690 63.100 0.004 0.000 0.780 1527 P CB 0.391 32.094 31.700 0.005 0.000 0.898 1528 V N 0.000 119.916 119.914 0.003 0.000 0.000 1528 V HA 0.000 4.106 4.120 -0.024 0.000 0.000 1528 V CA 0.000 62.301 62.300 0.002 0.000 0.000 1528 V CB 0.000 31.824 31.823 0.001 0.000 0.000 1528 V HN 0.000 nan 8.190 nan 0.000 0.000