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 1t79_1_B DATA FIRST_RESID 99 DATA SEQUENCE SKFAALWD 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 99 S HA 0.000 nan 4.470 nan 0.000 0.327 99 S C 0.000 174.673 174.600 0.121 0.000 1.055 99 S CA 0.000 58.258 58.200 0.096 0.000 1.107 99 S CB 0.000 63.270 63.200 0.117 0.000 0.593 100 K N -0.400 120.077 120.400 0.128 0.000 2.097 100 K HA -0.073 4.248 4.320 0.000 0.000 0.206 100 K C 1.774 178.490 176.600 0.192 0.000 1.049 100 K CA 1.810 58.175 56.287 0.130 0.000 0.933 100 K CB -0.386 32.183 32.500 0.115 0.000 0.717 100 K HN 0.521 nan 8.250 nan 0.000 0.442 101 F N 1.156 121.165 119.950 0.099 0.000 2.084 101 F HA -0.080 4.447 4.527 0.000 0.000 0.296 101 F C 2.043 178.009 175.800 0.277 0.000 1.111 101 F CA 1.494 59.593 58.000 0.164 0.000 1.224 101 F CB -0.602 38.481 39.000 0.138 0.000 0.991 101 F HN 0.063 nan 8.300 nan 0.000 0.471 102 A N 0.488 123.448 122.820 0.234 0.000 1.978 102 A HA -0.097 4.223 4.320 0.000 0.000 0.220 102 A C 2.330 180.021 177.584 0.179 0.000 1.170 102 A CA 1.636 53.755 52.037 0.136 0.000 0.636 102 A CB -1.584 17.474 19.000 0.095 0.000 0.810 102 A HN 0.523 nan 8.150 nan 0.000 0.448 103 A N -0.363 122.530 122.820 0.123 0.000 2.125 103 A HA 0.034 4.354 4.320 0.000 0.000 0.219 103 A C 1.897 179.509 177.584 0.046 0.000 1.156 103 A CA 1.156 53.242 52.037 0.082 0.000 0.671 103 A CB -0.569 18.465 19.000 0.056 0.000 0.794 103 A HN 0.504 nan 8.150 nan 0.000 0.459 104 L N -1.987 119.240 121.223 0.008 0.000 2.549 104 L HA -0.115 4.225 4.340 0.000 0.000 0.229 104 L C 1.993 178.668 176.870 -0.325 0.000 1.158 104 L CA 0.400 55.111 54.840 -0.216 0.000 0.842 104 L CB -0.246 41.539 42.059 -0.457 0.000 0.952 104 L HN 0.647 nan 8.230 nan 0.000 0.452 105 W N -0.372 120.836 121.300 -0.152 0.000 3.058 105 W HA 0.080 4.740 4.660 0.000 0.000 0.306 105 W C 0.759 177.237 176.519 -0.069 0.000 1.188 105 W CA -0.512 56.767 57.345 -0.110 0.000 1.651 105 W CB 0.401 29.793 29.460 -0.113 0.000 1.051 105 W HN 0.094 nan 8.180 nan 0.000 0.592 106 D N 0.000 120.473 120.400 0.122 0.000 6.856 106 D HA 0.000 4.640 4.640 0.000 0.000 0.175 106 D CA 0.000 54.041 54.000 0.068 0.000 0.868 106 D CB 0.000 40.828 40.800 0.047 0.000 0.688 106 D HN 0.000 nan 8.370 nan 0.000 0.683