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 2rmx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDNQGVIXSD LNLPP 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 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 0.427 120.827 120.400 -0.000 0.000 2.732 2 D HA 0.179 4.819 4.640 -0.000 0.000 0.229 2 D C -0.805 175.495 176.300 -0.000 0.000 1.152 2 D CA -0.331 53.669 54.000 -0.000 0.000 0.854 2 D CB 1.091 41.891 40.800 -0.000 0.000 1.590 2 D HN 0.036 8.406 8.370 -0.000 0.000 0.468 3 N N 1.474 120.174 118.700 -0.000 0.000 2.543 3 N HA -0.161 4.579 4.740 -0.000 0.000 0.289 3 N C 0.498 176.008 175.510 -0.000 0.000 1.223 3 N CA 0.435 53.485 53.050 -0.000 0.000 1.080 3 N CB -0.390 38.097 38.487 -0.000 0.000 1.450 3 N HN 0.333 8.713 8.380 -0.000 0.000 0.501 4 Q N 1.560 121.360 119.800 -0.000 0.000 2.133 4 Q HA -0.294 4.046 4.340 -0.000 0.000 0.208 4 Q C 0.389 176.389 176.000 -0.000 0.000 0.991 4 Q CA 1.766 57.569 55.803 -0.000 0.000 0.867 4 Q CB 0.360 29.098 28.738 -0.000 0.000 0.911 4 Q HN 0.188 8.440 8.270 -0.000 0.019 0.417 5 G N -3.882 104.918 108.800 -0.000 0.000 2.356 5 G HA2 0.067 4.027 3.960 -0.000 0.000 0.281 5 G HA3 0.067 4.027 3.960 -0.000 0.000 0.281 5 G C -2.178 172.722 174.900 -0.000 0.000 1.246 5 G CA -0.609 44.491 45.100 -0.000 0.000 0.889 5 G HN -0.379 7.904 8.290 -0.000 0.007 0.486 6 V N -2.473 117.441 119.914 -0.000 0.000 2.760 6 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 6 V C -0.267 175.827 176.094 -0.000 0.000 1.077 6 V CA -0.469 61.831 62.300 -0.000 0.000 0.910 6 V CB 1.799 33.622 31.823 -0.000 0.000 1.008 6 V HN -0.146 8.044 8.190 -0.000 0.000 0.424 10 D N 2.517 122.917 120.400 -0.000 0.000 2.300 10 D HA 0.084 4.724 4.640 -0.000 0.000 0.235 10 D C -0.638 175.662 176.300 -0.000 0.000 1.338 10 D CA 0.418 54.418 54.000 -0.000 0.000 0.903 10 D CB 0.658 41.459 40.800 -0.000 0.000 1.180 10 D HN -0.217 8.153 8.370 -0.000 0.000 0.485 11 L N -0.268 120.955 121.223 -0.000 0.000 2.216 11 L HA 0.214 4.554 4.340 -0.000 0.000 0.260 11 L C -0.051 176.819 176.870 -0.000 0.000 1.036 11 L CA -0.223 54.617 54.840 -0.000 0.000 0.914 11 L CB 1.456 43.515 42.059 -0.000 0.000 1.501 11 L HN -0.340 7.890 8.230 -0.000 0.000 0.485 12 N N -0.964 117.736 118.700 -0.000 0.000 2.319 12 N HA -0.092 4.648 4.740 -0.000 0.000 0.189 12 N C 0.425 175.935 175.510 -0.000 0.000 1.042 12 N CA 1.761 54.811 53.050 -0.000 0.000 0.879 12 N CB 0.368 38.855 38.487 -0.000 0.000 1.052 12 N HN -0.072 8.308 8.380 -0.000 0.000 0.446 13 L N -1.922 119.301 121.223 -0.000 0.000 2.030 13 L HA -0.235 4.105 4.340 -0.000 0.000 0.222 13 L C -1.178 175.692 176.870 -0.000 0.000 1.082 13 L CA 1.554 56.394 54.840 -0.000 0.000 0.785 13 L CB -2.699 39.361 42.059 -0.000 0.000 0.895 13 L HN -0.073 8.157 8.230 -0.000 0.000 0.439 14 P HA 0.201 4.621 4.420 -0.000 0.000 0.272 14 P C -1.995 175.305 177.300 -0.000 0.000 1.223 14 P CA -1.637 61.463 63.100 -0.000 0.000 0.784 14 P CB -0.488 31.212 31.700 -0.000 0.000 0.923 15 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 15 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 15 P CB 0.000 31.700 31.700 -0.000 0.000 0.726