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 1u8l_1_C DATA FIRST_RESID 1 DATA SEQUENCE DLDRWAS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 2 L N 0.567 121.775 121.223 -0.024 0.000 2.426 2 L HA 0.280 4.620 4.340 0.000 0.000 0.271 2 L C 0.827 177.674 176.870 -0.039 0.000 1.169 2 L CA -0.337 54.491 54.840 -0.021 0.000 0.836 2 L CB 0.293 42.341 42.059 -0.017 0.000 1.112 2 L HN 0.498 nan 8.230 nan 0.000 0.465 3 D N 1.297 121.684 120.400 -0.022 0.000 2.370 3 D HA -0.098 4.542 4.640 0.000 0.000 0.235 3 D C 1.293 177.522 176.300 -0.118 0.000 1.228 3 D CA 0.222 54.200 54.000 -0.038 0.000 0.884 3 D CB 0.704 41.522 40.800 0.030 0.000 1.201 3 D HN 0.412 nan 8.370 nan 0.000 0.456 4 R N 1.159 121.501 120.500 -0.264 0.000 2.127 4 R HA -0.129 4.211 4.340 0.000 0.000 0.238 4 R C 0.792 176.710 176.300 -0.636 0.000 1.134 4 R CA 1.459 57.211 56.100 -0.581 0.000 0.975 4 R CB -0.100 29.622 30.300 -0.963 0.000 0.865 4 R HN 0.669 nan 8.270 nan 0.000 0.447 5 W N -0.168 121.132 121.300 -0.000 0.000 3.102 5 W HA 0.465 5.125 4.660 -0.000 0.000 0.401 5 W C 0.227 176.746 176.519 -0.000 0.000 1.070 5 W CA -0.603 56.742 57.345 -0.000 0.000 1.921 5 W CB 0.268 29.728 29.460 -0.000 0.000 1.118 5 W HN 0.031 nan 8.180 nan 0.000 0.647 6 A N 0.703 123.596 122.820 0.123 0.000 2.296 6 A HA 0.665 4.985 4.320 0.000 0.000 0.264 6 A C 0.901 178.521 177.584 0.059 0.000 1.097 6 A CA 0.637 52.724 52.037 0.083 0.000 0.811 6 A CB 0.449 19.475 19.000 0.043 0.000 1.072 6 A HN 0.284 nan 8.150 nan 0.000 0.495 7 S N 0.000 115.728 115.700 0.046 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.220 58.200 0.034 0.000 1.107 7 S CB 0.000 63.212 63.200 0.021 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517