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 1utc_1_P DATA FIRST_RESID 1 DATA SEQUENCE TLPWDLW 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 0.000 174.774 174.700 0.124 0.000 1.109 1 T CA 0.000 62.161 62.100 0.101 0.000 1.349 1 T CB 0.000 68.914 68.868 0.077 0.000 0.612 2 L N 6.012 127.343 121.223 0.181 0.000 2.433 2 L HA 0.407 4.747 4.340 0.000 0.000 0.275 2 L C -2.323 174.721 176.870 0.289 0.000 1.128 2 L CA -1.644 53.334 54.840 0.231 0.000 0.875 2 L CB -0.046 42.187 42.059 0.290 0.000 1.171 2 L HN 0.080 nan 8.230 nan 0.000 0.463 3 P HA -0.023 nan 4.420 nan 0.000 0.271 3 P C 0.559 177.615 177.300 -0.407 0.000 1.218 3 P CA -0.317 62.734 63.100 -0.081 0.000 0.780 3 P CB 0.327 31.936 31.700 -0.152 0.000 0.901 4 W N 4.387 125.212 121.300 -0.791 0.000 2.350 4 W HA -0.159 4.501 4.660 -0.000 0.000 0.289 4 W C 0.681 176.658 176.519 -0.903 0.000 1.215 4 W CA 1.600 57.911 57.345 -1.724 0.000 1.236 4 W CB -1.515 27.053 29.460 -1.486 0.000 1.130 4 W HN 0.321 nan 8.180 nan 0.000 0.541 5 D N 1.556 121.034 120.400 -1.536 0.000 2.263 5 D HA -0.201 4.439 4.640 0.000 0.000 0.208 5 D C 1.957 177.952 176.300 -0.508 0.000 0.971 5 D CA 1.026 54.272 54.000 -1.258 0.000 0.867 5 D CB -1.060 38.995 40.800 -1.242 0.000 0.929 5 D HN 0.331 nan 8.370 nan 0.000 0.492 6 L N -1.238 119.780 121.223 -0.340 0.000 2.567 6 L HA 0.139 4.479 4.340 0.000 0.000 0.225 6 L C 0.815 177.778 176.870 0.155 0.000 1.119 6 L CA -0.581 54.215 54.840 -0.074 0.000 0.871 6 L CB -0.162 41.878 42.059 -0.031 0.000 1.036 6 L HN -0.076 nan 8.230 nan 0.000 0.459 7 W N 0.000 121.305 121.300 0.008 0.000 2.388 7 W HA 0.000 4.660 4.660 0.000 0.000 0.303 7 W CA 0.000 57.375 57.345 0.049 0.000 1.226 7 W CB 0.000 29.526 29.460 0.109 0.000 1.126 7 W HN 0.000 nan 8.180 nan 0.000 0.535