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 2pw1_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDKWNSL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 L N 2.569 123.776 121.223 -0.028 0.000 2.464 2 L HA 0.254 4.594 4.340 0.000 0.000 0.264 2 L C 0.815 177.656 176.870 -0.049 0.000 1.199 2 L CA -0.131 54.692 54.840 -0.028 0.000 0.818 2 L CB 0.240 42.287 42.059 -0.021 0.000 1.102 2 L HN 0.639 nan 8.230 nan 0.000 0.473 3 D N 0.246 120.622 120.400 -0.040 0.000 2.362 3 D HA -0.044 4.596 4.640 0.000 0.000 0.238 3 D C 1.007 177.214 176.300 -0.154 0.000 1.212 3 D CA 0.073 54.032 54.000 -0.068 0.000 0.902 3 D CB 0.775 41.573 40.800 -0.004 0.000 1.180 3 D HN 0.437 nan 8.370 nan 0.000 0.445 4 K N 1.038 121.247 120.400 -0.318 0.000 2.097 4 K HA -0.123 4.197 4.320 0.000 0.000 0.206 4 K C 1.120 177.302 176.600 -0.696 0.000 1.049 4 K CA 1.136 57.040 56.287 -0.638 0.000 0.933 4 K CB -0.088 31.787 32.500 -1.041 0.000 0.717 4 K HN 0.622 nan 8.250 nan 0.000 0.442 5 W N 0.802 122.102 121.300 -0.000 0.000 3.316 5 W HA 0.161 4.821 4.660 -0.000 0.000 0.327 5 W C 1.420 177.939 176.519 -0.000 0.000 1.232 5 W CA -0.659 56.686 57.345 -0.000 0.000 1.805 5 W CB -0.074 29.386 29.460 -0.000 0.000 1.090 5 W HN 0.187 nan 8.180 nan 0.000 0.654 6 N N 1.318 120.095 118.700 0.129 0.000 2.289 6 N HA -0.154 4.587 4.740 0.000 0.000 0.184 6 N C 1.332 176.887 175.510 0.075 0.000 1.016 6 N CA 1.724 54.826 53.050 0.087 0.000 0.872 6 N CB -0.018 38.489 38.487 0.034 0.000 0.973 6 N HN 0.131 nan 8.380 nan 0.000 0.433 7 S N 0.048 115.789 115.700 0.068 0.000 2.574 7 S HA 0.217 4.687 4.470 0.000 0.000 0.242 7 S C 0.282 174.931 174.600 0.081 0.000 0.982 7 S CA -0.800 57.433 58.200 0.056 0.000 0.977 7 S CB -0.020 63.195 63.200 0.025 0.000 0.814 7 S HN 0.217 nan 8.310 nan 0.000 0.464 8 L N 0.000 121.301 121.223 0.130 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.924 54.840 0.140 0.000 0.813 8 L CB 0.000 42.204 42.059 0.241 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502