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 2v2x_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLFNTVATL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.220 58.200 0.033 0.000 1.107 1 S CB 0.000 63.218 63.200 0.029 0.000 0.593 2 L N 4.387 125.642 121.223 0.053 0.000 2.483 2 L HA 0.349 4.689 4.340 0.000 0.000 0.275 2 L C 0.787 177.736 176.870 0.132 0.000 1.220 2 L CA -0.260 54.631 54.840 0.084 0.000 0.833 2 L CB 0.227 42.320 42.059 0.057 0.000 1.102 2 L HN 0.758 nan 8.230 nan 0.000 0.490 3 F N 2.214 122.164 119.950 -0.000 0.000 2.553 3 F HA -0.002 4.525 4.527 -0.000 0.000 0.356 3 F C 1.035 176.835 175.800 -0.000 0.000 1.142 3 F CA -0.420 57.580 58.000 -0.000 0.000 1.322 3 F CB 0.382 39.383 39.000 -0.000 0.000 1.126 3 F HN 0.462 nan 8.300 nan 0.000 0.599 4 N N 4.378 122.675 118.700 -0.671 0.000 2.739 4 N HA -0.025 4.715 4.740 0.000 0.000 0.266 4 N C -0.270 174.633 175.510 -1.011 0.000 1.168 4 N CA 0.069 52.728 53.050 -0.652 0.000 1.055 4 N CB 0.454 38.691 38.487 -0.418 0.000 1.393 4 N HN 0.554 nan 8.380 nan 0.000 0.514 5 T N 0.281 114.460 114.554 -0.624 0.000 2.919 5 T HA 0.203 4.553 4.350 0.000 0.000 0.302 5 T C 1.462 176.046 174.700 -0.193 0.000 1.031 5 T CA -0.322 61.580 62.100 -0.330 0.000 1.127 5 T CB 0.624 69.507 68.868 0.026 0.000 0.952 5 T HN 0.284 nan 8.240 nan 0.000 0.540 6 V N 2.398 122.258 119.914 -0.088 0.000 3.251 6 V HA 0.642 4.762 4.120 0.000 0.000 0.239 6 V C 1.035 177.134 176.094 0.008 0.000 1.332 6 V CA 0.270 62.543 62.300 -0.046 0.000 1.224 6 V CB -0.889 30.900 31.823 -0.056 0.000 1.004 6 V HN 0.945 nan 8.190 nan 0.000 0.464 7 A N 2.370 125.220 122.820 0.051 0.000 2.371 7 A HA 0.662 4.982 4.320 0.000 0.000 0.257 7 A C 0.540 178.151 177.584 0.045 0.000 1.089 7 A CA 0.685 52.753 52.037 0.052 0.000 0.794 7 A CB 0.004 19.048 19.000 0.074 0.000 1.029 7 A HN 0.885 nan 8.150 nan 0.000 0.488 8 T N 0.295 114.868 114.554 0.031 0.000 2.950 8 T HA 0.658 5.008 4.350 0.000 0.000 0.288 8 T C 0.310 175.024 174.700 0.024 0.000 1.035 8 T CA -0.816 61.299 62.100 0.026 0.000 1.028 8 T CB 0.533 69.411 68.868 0.017 0.000 1.109 8 T HN 0.454 nan 8.240 nan 0.000 0.514 9 L N 0.000 121.235 121.223 0.020 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.850 54.840 0.016 0.000 0.813 9 L CB 0.000 42.067 42.059 0.013 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502