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 1t73_1_B DATA FIRST_RESID 99 DATA SEQUENCE SRFADFFR 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 0.000 174.611 174.600 0.018 0.000 1.055 99 S CA 0.000 58.230 58.200 0.049 0.000 1.107 99 S CB 0.000 63.258 63.200 0.097 0.000 0.593 100 R N -0.489 120.014 120.500 0.004 0.000 2.096 100 R HA -0.056 4.284 4.340 0.000 0.000 0.235 100 R C 1.962 178.148 176.300 -0.190 0.000 1.127 100 R CA 1.875 57.895 56.100 -0.133 0.000 0.968 100 R CB -0.537 29.723 30.300 -0.066 0.000 0.861 100 R HN 0.612 nan 8.270 nan 0.000 0.440 101 F N 0.943 120.922 119.950 0.047 0.000 2.075 101 F HA -0.106 4.421 4.527 0.000 0.000 0.297 101 F C 2.184 178.196 175.800 0.353 0.000 1.113 101 F CA 1.620 59.832 58.000 0.352 0.000 1.218 101 F CB -0.541 38.618 39.000 0.265 0.000 0.984 101 F HN 0.086 nan 8.300 nan 0.000 0.472 102 A N -0.117 122.844 122.820 0.234 0.000 1.978 102 A HA -0.210 4.111 4.320 0.000 0.000 0.220 102 A C 1.941 179.576 177.584 0.085 0.000 1.170 102 A CA 1.926 54.048 52.037 0.143 0.000 0.636 102 A CB -1.034 18.040 19.000 0.123 0.000 0.810 102 A HN 0.493 nan 8.150 nan 0.000 0.448 103 D N -0.907 119.454 120.400 -0.065 0.000 2.309 103 D HA -0.116 4.524 4.640 0.000 0.000 0.212 103 D C 1.161 177.364 176.300 -0.161 0.000 0.968 103 D CA 0.878 54.788 54.000 -0.149 0.000 0.882 103 D CB -0.285 40.354 40.800 -0.268 0.000 0.918 103 D HN 0.500 nan 8.370 nan 0.000 0.503 104 F N -0.544 119.374 119.950 -0.054 0.000 2.502 104 F HA -0.031 4.496 4.527 0.000 0.000 0.298 104 F C 1.462 176.994 175.800 -0.446 0.000 1.111 104 F CA 0.597 58.439 58.000 -0.263 0.000 1.445 104 F CB -0.181 38.573 39.000 -0.410 0.000 1.081 104 F HN -0.084 nan 8.300 nan 0.000 0.558 105 F N -1.339 118.604 119.950 -0.011 0.000 2.746 105 F HA 0.314 4.841 4.527 0.000 0.000 0.320 105 F C 0.953 176.739 175.800 -0.022 0.000 1.097 105 F CA -0.419 57.566 58.000 -0.025 0.000 1.195 105 F CB 0.053 39.025 39.000 -0.048 0.000 1.056 105 F HN -0.359 nan 8.300 nan 0.000 0.562 106 R N 0.000 120.575 120.500 0.125 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.137 56.100 0.062 0.000 0.921 106 R CB 0.000 30.334 30.300 0.058 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535