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 6cha_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPV 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 0.117 108.917 108.800 -0.000 0.000 2.153 2 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.252 2 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.252 2 G C -0.243 174.657 174.900 -0.000 0.000 0.994 2 G CA 0.455 45.556 45.100 -0.000 0.000 0.698 2 G HN 2.042 10.332 8.290 -0.000 0.000 0.521 3 V N 1.914 121.828 119.914 -0.000 0.000 2.385 3 V HA 0.403 4.523 4.120 -0.000 0.000 0.277 3 V C -1.541 174.553 176.094 -0.000 0.000 1.012 3 V CA -1.384 60.916 62.300 -0.000 0.000 0.832 3 V CB 1.515 33.338 31.823 -0.000 0.000 1.028 3 V HN 0.277 8.467 8.190 -0.000 0.000 0.436 4 P HA 0.386 4.806 4.420 -0.000 0.000 0.272 4 P C 0.868 178.168 177.300 -0.000 0.000 1.223 4 P CA -0.322 62.778 63.100 -0.000 0.000 0.784 4 P CB 1.326 33.026 31.700 -0.000 0.000 0.923 5 A N 2.217 125.037 122.820 -0.000 0.000 1.969 5 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 5 A C 1.039 178.623 177.584 -0.000 0.000 1.169 5 A CA 0.892 52.929 52.037 -0.000 0.000 0.635 5 A CB -0.699 18.301 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 1.594 122.164 120.570 -0.000 0.000 2.330 6 I HA 0.156 4.327 4.170 -0.000 0.000 0.289 6 I C -0.342 175.775 176.117 -0.000 0.000 1.001 6 I CA -0.848 60.452 61.300 -0.000 0.000 1.193 6 I CB 1.496 39.496 38.000 -0.000 0.000 1.345 6 I HN 0.320 8.530 8.210 -0.000 0.000 0.461 7 Q N 8.147 127.947 119.800 -0.000 0.000 2.293 7 Q HA 0.347 4.687 4.340 -0.000 0.000 0.263 7 Q C -2.490 173.510 176.000 -0.000 0.000 1.002 7 Q CA -1.876 53.927 55.803 -0.000 0.000 0.910 7 Q CB -0.188 28.550 28.738 -0.000 0.000 1.185 7 Q HN 0.305 8.575 8.270 -0.000 0.000 0.401 8 P HA 0.354 4.774 4.420 -0.000 0.000 0.267 8 P C -0.399 176.901 177.300 -0.000 0.000 1.195 8 P CA 0.181 63.281 63.100 -0.000 0.000 0.773 8 P CB 0.237 31.937 31.700 -0.000 0.000 0.837 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556