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 3lnz_1_B DATA FIRST_RESID 1 DATA SEQUENCE TSFAEYWALL S 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.652 174.700 -0.080 0.000 1.109 1 T CA 0.000 61.974 62.100 -0.211 0.000 1.349 1 T CB 0.000 68.488 68.868 -0.633 0.000 0.612 2 S N 1.683 117.348 115.700 -0.059 0.000 2.603 2 S HA 0.507 4.976 4.470 -0.001 0.000 0.268 2 S C 1.176 175.909 174.600 0.222 0.000 1.317 2 S CA -0.783 57.474 58.200 0.094 0.000 1.012 2 S CB 0.377 63.619 63.200 0.070 0.000 0.926 2 S HN 0.677 nan 8.310 nan 0.000 0.539 3 F N 2.171 122.259 119.950 0.229 0.000 2.115 3 F HA -0.168 4.359 4.527 -0.001 0.000 0.300 3 F C 2.357 178.311 175.800 0.257 0.000 1.092 3 F CA 1.973 60.145 58.000 0.286 0.000 1.245 3 F CB -0.972 38.114 39.000 0.143 0.000 0.995 3 F HN 0.756 nan 8.300 nan 0.000 0.481 4 A N -0.083 122.818 122.820 0.136 0.000 1.908 4 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 4 A C 2.235 179.806 177.584 -0.021 0.000 1.181 4 A CA 1.933 53.991 52.037 0.035 0.000 0.627 4 A CB -1.104 17.960 19.000 0.106 0.000 0.818 4 A HN 0.646 nan 8.150 nan 0.000 0.445 5 E N -1.611 118.562 120.200 -0.045 0.000 2.047 5 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 5 E C 1.799 178.339 176.600 -0.099 0.000 0.987 5 E CA 1.333 57.674 56.400 -0.099 0.000 0.799 5 E CB -0.313 29.284 29.700 -0.172 0.000 0.752 5 E HN 0.671 nan 8.360 nan 0.000 0.449 6 Y N -0.109 120.132 120.300 -0.098 0.000 2.145 6 Y HA -0.233 4.316 4.550 -0.001 0.000 0.286 6 Y C 2.201 177.998 175.900 -0.171 0.000 1.145 6 Y CA 1.589 59.624 58.100 -0.109 0.000 1.148 6 Y CB -0.723 37.696 38.460 -0.068 0.000 0.981 6 Y HN 0.319 nan 8.280 nan 0.000 0.507 7 W N 0.540 121.640 121.300 -0.334 0.000 2.318 7 W HA -0.305 4.355 4.660 0.000 0.000 0.313 7 W C 2.370 178.783 176.519 -0.176 0.000 1.221 7 W CA 2.184 59.298 57.345 -0.386 0.000 1.266 7 W CB -0.458 28.576 29.460 -0.710 0.000 1.150 7 W HN 0.099 nan 8.180 nan 0.000 0.496 8 A N 0.377 123.166 122.820 -0.051 0.000 2.019 8 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 8 A C 2.028 179.532 177.584 -0.133 0.000 1.164 8 A CA 1.393 53.388 52.037 -0.070 0.000 0.644 8 A CB -1.084 17.907 19.000 -0.016 0.000 0.805 8 A HN 0.351 nan 8.150 nan 0.000 0.449 9 L N -0.390 120.758 121.223 -0.126 0.000 2.456 9 L HA -0.095 4.244 4.340 -0.001 0.000 0.224 9 L C 2.031 178.806 176.870 -0.159 0.000 1.148 9 L CA 0.286 55.058 54.840 -0.112 0.000 0.825 9 L CB -0.428 41.596 42.059 -0.060 0.000 0.937 9 L HN 0.388 nan 8.230 nan 0.000 0.450 10 L N -0.980 120.074 121.223 -0.281 0.000 2.265 10 L HA -0.111 4.228 4.340 -0.001 0.000 0.215 10 L C 1.164 177.895 176.870 -0.232 0.000 1.117 10 L CA 0.595 55.239 54.840 -0.327 0.000 0.782 10 L CB -0.447 41.250 42.059 -0.603 0.000 0.914 10 L HN 0.413 nan 8.230 nan 0.000 0.441 11 S N 0.000 115.581 115.700 -0.198 0.000 0.000 11 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 11 S CA 0.000 58.127 58.200 -0.122 0.000 0.000 11 S CB 0.000 63.136 63.200 -0.107 0.000 0.000 11 S HN 0.000 nan 8.310 nan 0.000 0.000