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 1t08_1_C DATA FIRST_RESID 1484 DATA SEQUENCE DADTLLHFAT ESTPD 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 1484 D HA 0.000 nan 4.640 nan 0.000 0.175 1484 D C 0.000 176.300 176.300 0.000 0.000 2.045 1484 D CA 0.000 54.000 54.000 0.000 0.000 0.868 1484 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 1485 A N 1.449 124.270 122.820 0.001 0.000 2.272 1485 A HA 0.507 4.827 4.320 0.000 0.000 0.275 1485 A C 0.207 177.790 177.584 -0.001 0.000 1.096 1485 A CA -0.338 51.700 52.037 0.001 0.000 0.822 1485 A CB 0.494 19.495 19.000 0.003 0.000 1.088 1485 A HN 0.338 nan 8.150 nan 0.000 0.495 1486 D N 0.938 121.338 120.400 -0.001 0.000 2.382 1486 D HA 0.395 5.036 4.640 0.000 0.000 0.245 1486 D C 0.503 176.799 176.300 -0.007 0.000 1.120 1486 D CA 0.701 54.699 54.000 -0.003 0.000 0.890 1486 D CB 0.877 41.677 40.800 -0.001 0.000 1.201 1486 D HN 0.619 nan 8.370 nan 0.000 0.433 1487 T N -1.175 113.369 114.554 -0.016 0.000 2.940 1487 T HA 0.680 5.030 4.350 0.000 0.000 0.288 1487 T C 0.114 174.777 174.700 -0.062 0.000 1.033 1487 T CA -0.982 61.099 62.100 -0.032 0.000 1.033 1487 T CB 1.032 69.879 68.868 -0.035 0.000 1.079 1487 T HN 0.170 nan 8.240 nan 0.000 0.496 1488 L N 1.487 122.642 121.223 -0.113 0.000 2.334 1488 L HA 0.571 4.911 4.340 0.000 0.000 0.275 1488 L C -0.488 176.121 176.870 -0.435 0.000 1.036 1488 L CA -1.190 53.517 54.840 -0.221 0.000 0.807 1488 L CB 1.426 43.352 42.059 -0.221 0.000 1.231 1488 L HN 0.498 nan 8.230 nan 0.000 0.438 1489 L N 2.730 123.712 121.223 -0.401 0.000 2.313 1489 L HA 0.405 4.745 4.340 0.000 0.000 0.283 1489 L C -0.635 175.805 176.870 -0.718 0.000 1.013 1489 L CA -0.726 53.796 54.840 -0.530 0.000 0.816 1489 L CB 1.083 42.999 42.059 -0.239 0.000 1.236 1489 L HN 0.480 nan 8.230 nan 0.000 0.419 1490 H N 4.292 123.084 119.070 -0.463 0.000 2.594 1490 H HA 0.379 4.936 4.556 0.000 0.000 0.304 1490 H C -0.886 174.130 175.328 -0.520 0.000 1.068 1490 H CA -0.255 55.593 56.048 -0.333 0.000 1.308 1490 H CB 0.745 30.399 29.762 -0.180 0.000 1.409 1490 H HN 0.270 nan 8.280 nan 0.000 0.460 1491 F N 0.759 120.765 119.950 0.093 0.000 2.522 1491 F HA 0.556 5.083 4.527 0.000 0.000 0.324 1491 F C 0.200 176.030 175.800 0.050 0.000 1.077 1491 F CA -0.976 57.056 58.000 0.054 0.000 0.944 1491 F CB 1.924 40.939 39.000 0.025 0.000 1.175 1491 F HN 0.563 nan 8.300 nan 0.000 0.468 1492 A N 1.267 124.220 122.820 0.222 0.000 3.158 1492 A HA 0.491 4.811 4.320 0.000 0.000 0.302 1492 A C -0.909 176.737 177.584 0.104 0.000 1.162 1492 A CA -0.488 51.626 52.037 0.128 0.000 0.824 1492 A CB -0.201 18.846 19.000 0.078 0.000 1.322 1492 A HN 0.593 nan 8.150 nan 0.000 0.510 1493 T N 0.967 115.581 114.554 0.100 0.000 2.811 1493 T HA 0.205 4.555 4.350 0.000 0.000 0.309 1493 T C 0.977 175.702 174.700 0.042 0.000 1.005 1493 T CA 0.008 62.146 62.100 0.064 0.000 0.955 1493 T CB 1.086 69.983 68.868 0.047 0.000 0.970 1493 T HN 0.717 nan 8.240 nan 0.000 0.496 1494 E N 2.534 122.755 120.200 0.035 0.000 2.318 1494 E HA -0.043 4.307 4.350 0.000 0.000 0.193 1494 E C 1.511 178.122 176.600 0.018 0.000 0.998 1494 E CA 0.646 57.061 56.400 0.025 0.000 0.859 1494 E CB 0.406 30.120 29.700 0.023 0.000 0.812 1494 E HN 0.681 nan 8.360 nan 0.000 0.492 1495 S N -1.472 114.238 115.700 0.018 0.000 3.420 1495 S HA 0.267 4.737 4.470 0.000 0.000 0.173 1495 S C 0.232 174.839 174.600 0.011 0.000 0.800 1495 S CA -0.339 57.868 58.200 0.013 0.000 0.963 1495 S CB 1.060 64.267 63.200 0.012 0.000 1.236 1495 S HN -0.008 nan 8.310 nan 0.000 0.827 1496 T N 4.003 118.565 114.554 0.012 0.000 2.937 1496 T HA 0.600 4.950 4.350 0.000 0.000 0.297 1496 T C -3.036 171.673 174.700 0.016 0.000 0.991 1496 T CA -0.933 61.173 62.100 0.010 0.000 0.990 1496 T CB 1.691 70.563 68.868 0.006 0.000 0.991 1496 T HN 0.457 nan 8.240 nan 0.000 0.440 1497 P HA 0.450 nan 4.420 nan 0.000 0.265 1497 P C -0.796 176.517 177.300 0.022 0.000 1.193 1497 P CA 0.279 63.396 63.100 0.028 0.000 0.765 1497 P CB 0.897 32.615 31.700 0.031 0.000 0.823 1498 D N 0.000 120.415 120.400 0.025 0.000 0.000 1498 D HA 0.000 4.640 4.640 0.000 0.000 0.000 1498 D CA 0.000 54.012 54.000 0.020 0.000 0.000 1498 D CB 0.000 40.809 40.800 0.015 0.000 0.000 1498 D HN 0.000 nan 8.370 nan 0.000 0.000