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 2pye_1_C 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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 L N 3.397 124.618 121.223 -0.004 0.000 2.492 2 L HA 0.197 4.537 4.340 0.000 0.000 0.280 2 L C 0.599 177.471 176.870 0.003 0.000 1.240 2 L CA -0.397 54.440 54.840 -0.004 0.000 0.831 2 L CB 0.151 42.199 42.059 -0.018 0.000 1.100 2 L HN 0.660 nan 8.230 nan 0.000 0.505 3 L N 1.861 123.091 121.223 0.011 0.000 2.417 3 L HA 0.047 4.387 4.340 0.000 0.000 0.268 3 L C 0.741 177.616 176.870 0.009 0.000 1.158 3 L CA 0.733 55.592 54.840 0.033 0.000 0.819 3 L CB 0.967 43.051 42.059 0.043 0.000 1.112 3 L HN 0.679 nan 8.230 nan 0.000 0.458 4 M N 2.644 122.261 119.600 0.028 0.000 2.412 4 M HA 0.143 4.623 4.480 0.000 0.000 0.263 4 M C -0.539 175.620 176.300 -0.235 0.000 1.122 4 M CA 0.649 55.875 55.300 -0.123 0.000 1.179 4 M CB 0.304 32.827 32.600 -0.128 0.000 1.335 4 M HN 0.519 nan 8.290 nan 0.000 0.465 5 W N 1.707 123.007 121.300 -0.000 0.000 2.433 5 W HA 0.498 5.158 4.660 -0.000 0.000 0.315 5 W C -0.960 175.559 176.519 -0.000 0.000 1.087 5 W CA -0.641 56.704 57.345 -0.000 0.000 1.205 5 W CB 0.838 30.298 29.460 -0.000 0.000 1.288 5 W HN -0.090 nan 8.180 nan 0.000 0.504 6 I N 3.203 123.886 120.570 0.187 0.000 2.478 6 I HA 0.216 4.386 4.170 0.000 0.000 0.287 6 I C -0.065 176.118 176.117 0.110 0.000 1.042 6 I CA -0.936 60.431 61.300 0.113 0.000 1.067 6 I CB 1.248 39.279 38.000 0.052 0.000 1.233 6 I HN 0.276 nan 8.210 nan 0.000 0.431 7 T N 5.955 120.564 114.554 0.092 0.000 2.856 7 T HA 0.288 4.638 4.350 0.000 0.000 0.292 7 T C 0.416 175.145 174.700 0.049 0.000 0.980 7 T CA -0.452 61.691 62.100 0.073 0.000 1.091 7 T CB 0.850 69.751 68.868 0.056 0.000 0.936 7 T HN 0.412 nan 8.240 nan 0.000 0.503 8 Q N 1.059 120.885 119.800 0.043 0.000 2.432 8 Q HA 0.255 4.595 4.340 0.000 0.000 0.264 8 Q C 0.864 176.878 176.000 0.024 0.000 1.035 8 Q CA -0.587 55.234 55.803 0.030 0.000 0.908 8 Q CB 0.305 29.059 28.738 0.027 0.000 1.280 8 Q HN 0.904 nan 8.270 nan 0.000 0.455 9 C N 0.000 119.311 119.300 0.019 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