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 1lp9_1_J DATA FIRST_RESID 1 DATA SEQUENCE ALWGFFPVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.077 52.037 0.067 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 L N 1.713 123.009 121.223 0.121 0.000 2.452 2 L HA 0.251 4.592 4.340 0.001 0.000 0.267 2 L C 0.509 177.529 176.870 0.251 0.000 1.188 2 L CA -0.319 54.627 54.840 0.177 0.000 0.821 2 L CB 0.475 42.644 42.059 0.184 0.000 1.102 2 L HN 0.843 nan 8.230 nan 0.000 0.470 3 W N 1.574 122.909 121.300 0.058 0.000 2.158 3 W HA 0.229 4.890 4.660 0.001 0.000 0.339 3 W C 0.955 177.470 176.519 -0.006 0.000 1.294 3 W CA -0.743 56.615 57.345 0.022 0.000 1.231 3 W CB 0.762 30.235 29.460 0.021 0.000 1.143 3 W HN 0.482 nan 8.180 nan 0.000 0.571 4 G N 4.122 112.844 108.800 -0.129 0.000 3.393 4 G HA2 0.092 4.053 3.960 0.001 0.000 0.255 4 G HA3 0.092 4.053 3.960 0.001 0.000 0.255 4 G C -1.059 173.093 174.900 -1.246 0.000 1.097 4 G CA -0.259 44.561 45.100 -0.466 0.000 0.780 4 G HN 0.240 nan 8.290 nan 0.000 0.540 5 F N 1.037 119.873 119.950 -1.857 0.000 2.480 5 F HA 0.717 5.245 4.527 0.001 0.000 0.329 5 F C -1.362 173.382 175.800 -1.760 0.000 1.091 5 F CA -2.524 54.393 58.000 -1.804 0.000 0.972 5 F CB 1.542 39.607 39.000 -1.558 0.000 1.150 5 F HN -0.057 nan 8.300 nan 0.000 0.467 6 F N 5.337 124.628 119.950 -1.099 0.000 2.550 6 F HA 0.399 4.927 4.527 0.001 0.000 0.348 6 F C -2.213 173.189 175.800 -0.663 0.000 1.219 6 F CA -2.245 55.347 58.000 -0.679 0.000 1.203 6 F CB -0.497 38.258 39.000 -0.409 0.000 1.436 6 F HN 0.218 nan 8.300 nan 0.000 0.541 7 P HA 0.338 nan 4.420 nan 0.000 0.271 7 P C -0.391 176.859 177.300 -0.084 0.000 1.218 7 P CA -0.309 62.647 63.100 -0.239 0.000 0.780 7 P CB 1.607 33.296 31.700 -0.018 0.000 0.901 8 V N 0.288 120.167 119.914 -0.059 0.000 2.881 8 V HA 0.513 4.634 4.120 0.001 0.000 0.316 8 V C 0.144 176.240 176.094 0.003 0.000 1.070 8 V CA -1.022 61.263 62.300 -0.025 0.000 0.976 8 V CB 1.083 32.885 31.823 -0.034 0.000 1.038 8 V HN 0.341 nan 8.190 nan 0.000 0.446 9 L N 0.000 121.229 121.223 0.010 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.851 54.840 0.018 0.000 0.813 9 L CB 0.000 42.070 42.059 0.019 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502