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 1t76_1_B DATA FIRST_RESID 99 DATA SEQUENCE SRWAEVWDD 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 0.000 174.671 174.600 0.118 0.000 1.055 99 S CA 0.000 58.260 58.200 0.100 0.000 1.107 99 S CB 0.000 63.278 63.200 0.130 0.000 0.593 100 R N 0.771 121.348 120.500 0.127 0.000 2.075 100 R HA 0.042 4.382 4.340 0.000 0.000 0.232 100 R C 2.003 178.404 176.300 0.169 0.000 1.126 100 R CA 2.258 58.431 56.100 0.122 0.000 0.963 100 R CB -0.747 29.622 30.300 0.114 0.000 0.858 100 R HN 0.795 nan 8.270 nan 0.000 0.435 101 W N 0.994 122.326 121.300 0.052 0.000 2.335 101 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 101 W C 1.595 178.187 176.519 0.121 0.000 1.213 101 W CA 2.130 59.523 57.345 0.081 0.000 1.274 101 W CB -0.630 28.861 29.460 0.051 0.000 1.148 101 W HN 0.260 nan 8.180 nan 0.000 0.498 102 A N 0.589 123.531 122.820 0.204 0.000 1.940 102 A HA -0.292 4.028 4.320 0.000 0.000 0.219 102 A C 2.007 179.614 177.584 0.039 0.000 1.176 102 A CA 2.090 54.184 52.037 0.095 0.000 0.631 102 A CB -1.163 17.919 19.000 0.137 0.000 0.814 102 A HN 0.568 nan 8.150 nan 0.000 0.446 103 E N -0.247 119.978 120.200 0.041 0.000 2.051 103 E HA -0.152 4.198 4.350 0.000 0.000 0.192 103 E C 1.869 178.451 176.600 -0.030 0.000 0.991 103 E CA 1.651 58.061 56.400 0.016 0.000 0.799 103 E CB -0.139 29.577 29.700 0.026 0.000 0.748 103 E HN 0.333 nan 8.360 nan 0.000 0.449 104 V N 1.006 120.878 119.914 -0.070 0.000 2.427 104 V HA -0.222 3.898 4.120 0.000 0.000 0.248 104 V C 2.046 178.013 176.094 -0.213 0.000 1.051 104 V CA 1.695 63.913 62.300 -0.136 0.000 1.048 104 V CB -0.770 30.964 31.823 -0.148 0.000 0.666 104 V HN 0.551 nan 8.190 nan 0.000 0.456 105 W N 1.355 122.368 121.300 -0.478 0.000 2.358 105 W HA -0.170 4.490 4.660 0.000 0.000 0.303 105 W C 2.057 178.435 176.519 -0.235 0.000 1.208 105 W CA 2.021 59.091 57.345 -0.458 0.000 1.274 105 W CB -0.224 28.900 29.460 -0.561 0.000 1.138 105 W HN 0.371 nan 8.180 nan 0.000 0.515 106 D N 0.562 120.972 120.400 0.017 0.000 2.117 106 D HA -0.131 4.510 4.640 0.000 0.000 0.198 106 D C 0.669 176.909 176.300 -0.099 0.000 0.982 106 D CA 1.233 55.230 54.000 -0.005 0.000 0.828 106 D CB -0.690 40.130 40.800 0.033 0.000 0.967 106 D HN 0.023 nan 8.370 nan 0.000 0.464 107 D N 0.000 120.334 120.400 -0.110 0.000 6.856 107 D HA 0.000 4.640 4.640 0.000 0.000 0.175 107 D CA 0.000 53.932 54.000 -0.113 0.000 0.868 107 D CB 0.000 40.737 40.800 -0.104 0.000 0.688 107 D HN 0.000 nan 8.370 nan 0.000 0.683