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 1gct_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N -0.076 108.724 108.800 -0.000 0.000 2.166 2 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.260 2 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.260 2 G C -0.177 174.723 174.900 -0.000 0.000 0.986 2 G CA 0.495 45.594 45.100 -0.000 0.000 0.683 2 G HN 2.018 10.309 8.290 -0.000 0.000 0.527 3 V N 2.156 122.070 119.914 -0.000 0.000 2.320 3 V HA 0.370 4.490 4.120 -0.000 0.000 0.268 3 V C -1.477 174.617 176.094 -0.000 0.000 1.021 3 V CA -1.397 60.903 62.300 -0.000 0.000 0.813 3 V CB 1.188 33.011 31.823 -0.000 0.000 1.054 3 V HN 0.264 8.454 8.190 -0.000 0.000 0.444 4 P HA 0.362 4.782 4.420 -0.000 0.000 0.271 4 P C 0.924 178.224 177.300 -0.000 0.000 1.218 4 P CA -0.277 62.823 63.100 -0.000 0.000 0.780 4 P CB 1.402 33.102 31.700 -0.000 0.000 0.901 5 A N 2.494 125.314 122.820 -0.000 0.000 1.969 5 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 5 A C 1.009 178.593 177.584 -0.000 0.000 1.169 5 A CA 0.939 52.976 52.037 -0.000 0.000 0.635 5 A CB -0.694 18.306 19.000 -0.000 0.000 0.810 5 A HN 0.576 8.726 8.150 -0.000 0.000 0.445 6 I N 0.648 121.218 120.570 -0.000 0.000 2.330 6 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 6 I C -0.351 175.766 176.117 -0.000 0.000 1.001 6 I CA -0.308 60.992 61.300 -0.000 0.000 1.193 6 I CB 1.592 39.592 38.000 -0.000 0.000 1.345 6 I HN 0.251 8.461 8.210 -0.000 0.000 0.461 7 Q N 6.964 126.764 119.800 -0.000 0.000 2.332 7 Q HA 0.284 4.624 4.340 -0.000 0.000 0.263 7 Q C -2.088 173.912 176.000 -0.000 0.000 0.979 7 Q CA -1.671 54.132 55.803 -0.000 0.000 0.885 7 Q CB 0.404 29.142 28.738 -0.000 0.000 1.218 7 Q HN 0.347 8.617 8.270 -0.000 0.000 0.405 8 P HA 0.127 4.547 4.420 -0.000 0.000 0.274 8 P C -1.097 176.203 177.300 -0.000 0.000 1.231 8 P CA -0.284 62.816 63.100 -0.000 0.000 0.790 8 P CB 0.714 32.414 31.700 -0.000 0.000 0.951 9 V N 3.813 123.727 119.914 -0.000 0.000 2.376 9 V HA 0.106 4.226 4.120 -0.000 0.000 0.287 9 V C 0.816 176.910 176.094 -0.000 0.000 1.015 9 V CA -0.330 61.970 62.300 -0.000 0.000 0.834 9 V CB 1.493 33.316 31.823 -0.000 0.000 1.001 9 V HN 0.476 8.666 8.190 -0.000 0.000 0.428 10 L N 3.221 124.444 121.223 -0.000 0.000 2.425 10 L HA 0.566 4.906 4.340 -0.000 0.000 0.215 10 L C 1.063 177.933 176.870 -0.000 0.000 1.065 10 L CA 1.541 56.381 54.840 -0.000 0.000 0.842 10 L CB -0.277 41.782 42.059 -0.000 0.000 1.033 10 L HN 0.896 9.126 8.230 -0.000 0.000 0.474 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000