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 1d01_1_G DATA FIRST_RESID 576 DATA SEQUENCE MLSVEEEG 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 576 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 576 M C 0.000 176.300 176.300 -0.000 0.000 1.140 576 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 576 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 577 L N 3.561 124.784 121.223 -0.000 0.000 2.513 577 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 577 L C 0.458 177.328 176.870 -0.000 0.000 1.187 577 L CA 1.107 55.947 54.840 -0.000 0.000 0.895 577 L CB 1.029 43.089 42.059 -0.000 0.000 1.147 577 L HN 0.917 9.147 8.230 -0.000 0.000 0.483 578 S N 4.021 119.721 115.700 -0.000 0.000 2.559 578 S HA 0.334 4.804 4.470 -0.000 0.000 0.282 578 S C -0.128 174.472 174.600 -0.000 0.000 1.336 578 S CA -0.779 57.421 58.200 -0.000 0.000 1.037 578 S CB 0.650 63.850 63.200 -0.000 0.000 0.853 578 S HN 0.506 8.816 8.310 -0.000 0.000 0.523 579 V N 2.633 122.547 119.914 -0.000 0.000 2.531 579 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 579 V C 0.193 176.287 176.094 -0.000 0.000 1.034 579 V CA -0.831 61.469 62.300 -0.000 0.000 0.865 579 V CB 1.532 33.355 31.823 -0.000 0.000 0.995 579 V HN 0.994 9.184 8.190 -0.000 0.000 0.424 580 E N 2.868 123.068 120.200 -0.000 0.000 2.398 580 E HA 0.151 4.501 4.350 -0.000 0.000 0.263 580 E C 0.130 176.730 176.600 -0.000 0.000 1.046 580 E CA -0.148 56.252 56.400 -0.000 0.000 0.908 580 E CB 0.813 30.513 29.700 -0.000 0.000 0.963 580 E HN 0.843 9.203 8.360 -0.000 0.000 0.431 581 E N 2.009 122.209 120.200 -0.000 0.000 2.366 581 E HA 0.017 4.367 4.350 -0.000 0.000 0.266 581 E C -0.073 176.527 176.600 -0.000 0.000 1.051 581 E CA -0.169 56.231 56.400 -0.000 0.000 0.884 581 E CB 0.983 30.683 29.700 -0.000 0.000 1.006 581 E HN 0.472 8.832 8.360 -0.000 0.000 0.417 582 E N 2.429 122.629 120.200 -0.000 0.000 2.166 582 E HA 0.046 4.396 4.350 -0.000 0.000 0.192 582 E C 1.082 177.682 176.600 -0.000 0.000 0.967 582 E CA 0.414 56.814 56.400 -0.000 0.000 0.840 582 E CB 0.122 29.822 29.700 -0.000 0.000 0.795 582 E HN 0.698 9.058 8.360 -0.000 0.000 0.470 583 G N 0.000 108.800 108.800 -0.000 0.000 5.446 583 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 583 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 583 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 583 G HN 0.000 8.290 8.290 -0.000 0.000 0.925