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 2f54_1_H DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 L N 3.172 124.390 121.223 -0.008 0.000 2.479 2 L HA 0.267 4.607 4.340 -0.000 0.000 0.270 2 L C 0.530 177.397 176.870 -0.005 0.000 1.236 2 L CA -0.519 54.315 54.840 -0.009 0.000 0.823 2 L CB 0.181 42.228 42.059 -0.021 0.000 1.098 2 L HN 0.690 nan 8.230 nan 0.000 0.500 3 L N 1.433 122.656 121.223 0.000 0.000 2.426 3 L HA 0.048 4.388 4.340 -0.000 0.000 0.271 3 L C 0.642 177.504 176.870 -0.014 0.000 1.169 3 L CA 0.774 55.623 54.840 0.015 0.000 0.836 3 L CB 0.964 43.039 42.059 0.026 0.000 1.112 3 L HN 0.677 nan 8.230 nan 0.000 0.465 4 M N 3.101 122.697 119.600 -0.007 0.000 2.384 4 M HA 0.163 4.643 4.480 -0.000 0.000 0.258 4 M C -0.445 175.708 176.300 -0.245 0.000 1.130 4 M CA 0.559 55.767 55.300 -0.153 0.000 1.187 4 M CB 0.249 32.743 32.600 -0.177 0.000 1.307 4 M HN 0.521 nan 8.290 nan 0.000 0.468 5 W N 2.310 123.610 121.300 -0.000 0.000 2.331 5 W HA 0.484 5.144 4.660 -0.000 0.000 0.306 5 W C -1.163 175.356 176.519 -0.000 0.000 1.162 5 W CA -0.388 56.957 57.345 -0.000 0.000 1.232 5 W CB 0.314 29.774 29.460 -0.000 0.000 1.235 5 W HN 0.061 nan 8.180 nan 0.000 0.479 6 I N 3.309 123.987 120.570 0.180 0.000 2.439 6 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 6 I C -0.210 175.970 176.117 0.105 0.000 1.021 6 I CA -0.903 60.460 61.300 0.106 0.000 1.091 6 I CB 1.561 39.587 38.000 0.043 0.000 1.242 6 I HN 0.136 nan 8.210 nan 0.000 0.439 7 T N 5.381 119.989 114.554 0.090 0.000 2.743 7 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 7 T C 0.084 174.811 174.700 0.046 0.000 0.945 7 T CA -0.470 61.672 62.100 0.071 0.000 1.030 7 T CB 0.690 69.593 68.868 0.058 0.000 0.912 7 T HN 0.497 nan 8.240 nan 0.000 0.483 8 Q N 1.548 121.372 119.800 0.041 0.000 2.349 8 Q HA 0.179 4.519 4.340 -0.000 0.000 0.287 8 Q C 1.064 177.078 176.000 0.023 0.000 1.044 8 Q CA -0.500 55.320 55.803 0.028 0.000 0.918 8 Q CB 0.236 28.989 28.738 0.025 0.000 1.242 8 Q HN 0.916 nan 8.270 nan 0.000 0.405 9 C N 0.000 119.311 119.300 0.018 0.000 2.653 9 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 9 C CA 0.000 59.027 59.018 0.015 0.000 1.963 9 C CB 0.000 27.747 27.740 0.012 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568