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 2nxl_1_P DATA FIRST_RESID 2 DATA SEQUENCE AEVFYVDGA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.513 177.584 -0.119 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 2 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 3 E N -0.392 119.698 120.200 -0.183 0.000 2.272 3 E HA 0.576 4.924 4.350 -0.004 0.000 0.269 3 E C -1.660 174.629 176.600 -0.517 0.000 0.877 3 E CA -0.827 55.316 56.400 -0.429 0.000 0.755 3 E CB 2.648 32.005 29.700 -0.573 0.000 1.192 3 E HN 0.414 nan 8.360 nan 0.000 0.422 4 V N 3.737 123.292 119.914 -0.599 0.000 2.340 4 V HA 0.244 4.362 4.120 -0.004 0.000 0.277 4 V C -0.798 175.093 176.094 -0.337 0.000 1.017 4 V CA -0.501 61.591 62.300 -0.346 0.000 0.820 4 V CB 0.269 31.998 31.823 -0.157 0.000 1.028 4 V HN 0.680 nan 8.190 nan 0.000 0.436 5 F N 4.150 124.140 119.950 0.067 0.000 2.871 5 F HA 0.294 4.820 4.527 -0.002 0.000 0.317 5 F C 0.641 176.494 175.800 0.089 0.000 1.193 5 F CA -0.587 57.450 58.000 0.061 0.000 1.311 5 F CB -0.108 38.910 39.000 0.029 0.000 1.380 5 F HN 0.516 nan 8.300 nan 0.000 0.557 6 Y N 1.281 121.641 120.300 0.099 0.000 2.712 6 Y HA 0.268 4.816 4.550 -0.002 0.000 0.333 6 Y C -0.468 175.481 175.900 0.083 0.000 1.225 6 Y CA -0.351 57.791 58.100 0.070 0.000 1.499 6 Y CB 0.468 38.945 38.460 0.029 0.000 1.288 6 Y HN -0.041 nan 8.280 nan 0.000 0.575 7 V N 6.992 126.565 119.914 -0.568 0.000 2.482 7 V HA 0.172 4.290 4.120 -0.004 0.000 0.295 7 V C -1.018 174.651 176.094 -0.709 0.000 1.026 7 V CA -1.047 60.937 62.300 -0.527 0.000 0.856 7 V CB 1.628 33.332 31.823 -0.198 0.000 1.001 7 V HN 0.762 nan 8.190 nan 0.000 0.424 8 D N 3.759 123.760 120.400 -0.666 0.000 2.396 8 D HA 0.337 4.974 4.640 -0.004 0.000 0.225 8 D C 1.217 177.420 176.300 -0.161 0.000 1.121 8 D CA 0.045 53.828 54.000 -0.362 0.000 0.853 8 D CB 1.849 42.541 40.800 -0.179 0.000 1.043 8 D HN 0.599 nan 8.370 nan 0.000 0.500 9 G N 2.858 111.593 108.800 -0.108 0.000 2.776 9 G HA2 0.175 4.132 3.960 -0.004 0.000 0.209 9 G HA3 0.175 4.132 3.960 -0.004 0.000 0.209 9 G C 0.823 175.702 174.900 -0.034 0.000 1.145 9 G CA 0.480 45.542 45.100 -0.063 0.000 0.791 9 G HN 0.665 nan 8.290 nan 0.000 0.530 10 A N 0.000 122.806 122.820 -0.023 0.000 2.254 10 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 10 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 10 A CB 0.000 19.005 19.000 0.008 0.000 0.831 10 A HN 0.000 nan 8.150 nan 0.000 0.486