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 1hr8_1_P DATA FIRST_RESID 10 DATA SEQUENCE FFKPATRTL 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 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F C 0.000 175.892 175.800 0.154 0.000 0.967 10 F CA 0.000 58.062 58.000 0.104 0.000 1.383 10 F CB 0.000 39.062 39.000 0.104 0.000 1.145 11 F N 3.083 123.062 119.950 0.050 0.000 2.207 11 F HA 0.015 4.542 4.527 0.000 0.000 0.341 11 F C -0.010 175.806 175.800 0.026 0.000 0.812 11 F CA 0.902 58.919 58.000 0.028 0.000 1.052 11 F CB 0.317 39.408 39.000 0.151 0.000 0.841 11 F HN 0.056 8.356 8.300 -0.000 0.000 0.591 12 K N 4.964 125.208 120.400 -0.259 0.000 2.832 12 K HA 0.341 4.661 4.320 0.000 0.000 0.243 12 K C -2.393 174.094 176.600 -0.188 0.000 1.117 12 K CA -1.135 55.066 56.287 -0.142 0.000 1.068 12 K CB 0.896 33.339 32.500 -0.095 0.000 1.286 12 K HN 0.336 8.586 8.250 -0.000 0.000 0.553 13 P HA 0.586 5.006 4.420 -0.000 0.000 0.283 13 P C -1.042 176.237 177.300 -0.035 0.000 1.278 13 P CA -0.872 62.178 63.100 -0.084 0.000 0.834 13 P CB 0.951 32.635 31.700 -0.028 0.000 1.150 14 A N 0.154 122.957 122.820 -0.028 0.000 2.301 14 A HA 0.662 4.982 4.320 0.000 0.000 0.312 14 A C -0.212 177.372 177.584 -0.001 0.000 1.182 14 A CA -0.194 51.834 52.037 -0.015 0.000 0.826 14 A CB 0.457 19.446 19.000 -0.019 0.000 1.134 14 A HN 0.651 8.801 8.150 -0.000 0.000 0.501 15 T N 1.823 116.379 114.554 0.003 0.000 3.193 15 T HA 0.518 4.868 4.350 0.000 0.000 0.332 15 T C -1.304 173.401 174.700 0.007 0.000 1.208 15 T CA -0.854 61.251 62.100 0.008 0.000 1.080 15 T CB 0.810 69.689 68.868 0.017 0.000 1.180 15 T HN 0.618 8.858 8.240 -0.000 0.000 0.469 16 R N 3.152 123.655 120.500 0.006 0.000 2.407 16 R HA 0.696 5.036 4.340 0.000 0.000 0.303 16 R C -0.311 175.993 176.300 0.007 0.000 0.981 16 R CA -0.554 55.549 56.100 0.005 0.000 0.905 16 R CB 1.429 31.732 30.300 0.003 0.000 1.099 16 R HN 0.819 9.089 8.270 -0.000 0.000 0.459 17 T N 2.349 116.907 114.554 0.007 0.000 2.887 17 T HA 0.418 4.768 4.350 0.000 0.000 0.288 17 T C 0.118 174.822 174.700 0.006 0.000 1.021 17 T CA -0.649 61.455 62.100 0.007 0.000 1.000 17 T CB 2.144 71.017 68.868 0.009 0.000 1.034 17 T HN 0.323 8.563 8.240 -0.000 0.000 0.467 18 L N 0.000 121.226 121.223 0.006 0.000 2.949 18 L HA 0.000 4.340 4.340 0.000 0.000 0.249 18 L CA 0.000 54.843 54.840 0.005 0.000 0.813 18 L CB 0.000 42.062 42.059 0.004 0.000 0.961 18 L HN 0.000 8.230 8.230 -0.000 0.000 0.502