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_C 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 0.034 0.000 1.107 1 S CB 0.000 63.218 63.200 0.030 0.000 0.593 2 L N 4.260 125.514 121.223 0.053 0.000 2.452 2 L HA 0.429 4.770 4.340 0.001 0.000 0.267 2 L C 0.714 177.663 176.870 0.130 0.000 1.188 2 L CA -0.472 54.419 54.840 0.084 0.000 0.821 2 L CB 0.307 42.400 42.059 0.056 0.000 1.102 2 L HN 0.770 nan 8.230 nan 0.000 0.470 3 F N 1.769 121.719 119.950 -0.000 0.000 2.595 3 F HA -0.064 4.463 4.527 -0.000 0.000 0.359 3 F C 0.929 176.729 175.800 -0.000 0.000 1.147 3 F CA -0.321 57.679 58.000 -0.000 0.000 1.341 3 F CB 0.376 39.376 39.000 -0.000 0.000 1.104 3 F HN 0.463 nan 8.300 nan 0.000 0.603 4 N N 3.750 122.046 118.700 -0.675 0.000 2.739 4 N HA 0.043 4.784 4.740 0.001 0.000 0.266 4 N C -0.574 174.318 175.510 -1.029 0.000 1.168 4 N CA 0.032 52.700 53.050 -0.636 0.000 1.055 4 N CB 0.272 38.518 38.487 -0.402 0.000 1.393 4 N HN 0.560 nan 8.380 nan 0.000 0.514 5 T N 0.830 114.990 114.554 -0.658 0.000 2.919 5 T HA 0.216 4.567 4.350 0.001 0.000 0.302 5 T C 1.320 175.895 174.700 -0.208 0.000 1.031 5 T CA -0.193 61.678 62.100 -0.381 0.000 1.127 5 T CB 0.534 69.406 68.868 0.007 0.000 0.952 5 T HN 0.266 nan 8.240 nan 0.000 0.540 6 V N 2.280 122.141 119.914 -0.087 0.000 3.229 6 V HA 0.668 4.789 4.120 0.001 0.000 0.239 6 V C 0.933 177.032 176.094 0.009 0.000 1.390 6 V CA 0.330 62.603 62.300 -0.045 0.000 1.231 6 V CB -0.783 31.008 31.823 -0.053 0.000 1.025 6 V HN 0.939 nan 8.190 nan 0.000 0.461 7 A N 2.328 125.179 122.820 0.052 0.000 2.340 7 A HA 0.701 5.021 4.320 0.001 0.000 0.268 7 A C 0.501 178.111 177.584 0.043 0.000 1.100 7 A CA 0.581 52.648 52.037 0.050 0.000 0.803 7 A CB 0.148 19.188 19.000 0.067 0.000 1.043 7 A HN 0.883 nan 8.150 nan 0.000 0.488 8 T N 0.350 114.922 114.554 0.029 0.000 2.940 8 T HA 0.653 5.004 4.350 0.001 0.000 0.288 8 T C 0.328 175.042 174.700 0.023 0.000 1.033 8 T CA -0.792 61.323 62.100 0.025 0.000 1.033 8 T CB 0.531 69.409 68.868 0.016 0.000 1.079 8 T HN 0.455 nan 8.240 nan 0.000 0.496 9 L N 0.000 121.235 121.223 0.020 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 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