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 1lmw_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGQKTLRPR 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 1.463 110.263 108.800 -0.000 0.000 2.184 2 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 2 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 2 G C -0.085 174.815 174.900 -0.000 0.000 0.975 2 G CA 0.752 45.852 45.100 -0.000 0.000 0.642 2 G HN 1.294 9.584 8.290 -0.000 0.000 0.536 3 Q N 0.419 120.219 119.800 -0.000 0.000 2.452 3 Q HA 0.343 4.683 4.340 -0.000 0.000 0.230 3 Q C 0.264 176.264 176.000 -0.000 0.000 1.180 3 Q CA 0.083 55.886 55.803 -0.000 0.000 0.914 3 Q CB 0.556 29.294 28.738 -0.000 0.000 1.408 3 Q HN 0.404 8.674 8.270 -0.000 0.000 0.520 4 K N 2.877 123.277 120.400 -0.000 0.000 2.266 4 K HA 0.160 4.480 4.320 -0.000 0.000 0.274 4 K C -0.471 176.129 176.600 -0.000 0.000 1.090 4 K CA -0.218 56.069 56.287 -0.000 0.000 0.925 4 K CB 0.629 33.129 32.500 -0.000 0.000 1.225 4 K HN 0.339 8.589 8.250 -0.000 0.000 0.458 5 T N 3.018 117.572 114.554 -0.000 0.000 2.854 5 T HA -0.075 4.275 4.350 -0.000 0.000 0.336 5 T C -0.278 174.422 174.700 -0.000 0.000 1.095 5 T CA 0.135 62.235 62.100 -0.000 0.000 1.118 5 T CB 0.259 69.127 68.868 -0.000 0.000 1.025 5 T HN 0.367 8.607 8.240 -0.000 0.000 0.549 6 L N 2.690 123.913 121.223 -0.000 0.000 2.316 6 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 6 L C 0.006 176.876 176.870 -0.000 0.000 1.006 6 L CA -0.285 54.555 54.840 -0.000 0.000 0.836 6 L CB 1.260 43.319 42.059 -0.000 0.000 1.221 6 L HN 0.447 8.677 8.230 -0.000 0.000 0.418 7 R N 4.828 125.328 120.500 -0.000 0.000 2.886 7 R HA 0.519 4.859 4.340 -0.000 0.000 0.306 7 R C -1.943 174.357 176.300 -0.000 0.000 1.300 7 R CA -0.742 55.358 56.100 -0.000 0.000 1.441 7 R CB -0.062 30.238 30.300 -0.000 0.000 1.328 7 R HN 0.486 8.756 8.270 -0.000 0.000 0.629 8 P HA 0.393 4.813 4.420 -0.000 0.000 0.263 8 P C -0.461 176.839 177.300 -0.000 0.000 1.448 8 P CA 0.089 63.189 63.100 -0.000 0.000 0.983 8 P CB 0.591 32.291 31.700 -0.000 0.000 1.481 9 R N 0.000 120.500 120.500 -0.000 0.000 2.786 9 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 9 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 9 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 9 R HN 0.000 8.270 8.270 -0.000 0.000 0.535