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 2wa8_1_B DATA FIRST_RESID 1 DATA SEQUENCE FRSKGEELFT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.791 175.800 -0.015 0.000 0.967 1 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 1 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 2 R N 1.195 121.826 120.500 0.219 0.000 2.387 2 R HA 0.757 5.097 4.340 0.000 0.000 0.314 2 R C -0.930 175.410 176.300 0.066 0.000 0.958 2 R CA -0.313 55.846 56.100 0.099 0.000 0.846 2 R CB 1.718 32.061 30.300 0.071 0.000 1.147 2 R HN 0.793 nan 8.270 nan 0.000 0.447 3 S N 2.998 118.720 115.700 0.036 0.000 2.672 3 S HA 0.333 4.803 4.470 0.000 0.000 0.276 3 S C -0.008 174.591 174.600 -0.003 0.000 1.207 3 S CA -0.862 57.341 58.200 0.006 0.000 1.002 3 S CB 1.721 64.916 63.200 -0.009 0.000 0.998 3 S HN 0.776 nan 8.310 nan 0.000 0.542 4 K N 0.273 120.663 120.400 -0.017 0.000 2.506 4 K HA 0.398 4.718 4.320 0.000 0.000 0.204 4 K C 0.378 176.965 176.600 -0.021 0.000 1.045 4 K CA -0.002 56.276 56.287 -0.014 0.000 1.074 4 K CB 0.610 33.102 32.500 -0.013 0.000 0.842 4 K HN 1.072 nan 8.250 nan 0.000 0.514 5 G N 2.252 111.033 108.800 -0.032 0.000 2.920 5 G HA2 -0.253 3.707 3.960 0.000 0.000 0.210 5 G HA3 -0.253 3.707 3.960 0.000 0.000 0.210 5 G C -0.198 174.670 174.900 -0.053 0.000 0.806 5 G CA 0.035 45.110 45.100 -0.041 0.000 0.853 5 G HN 0.389 nan 8.290 nan 0.000 0.333 6 E N 1.159 121.300 120.200 -0.098 0.000 2.538 6 E HA 0.486 4.836 4.350 0.000 0.000 0.188 6 E C 0.666 177.174 176.600 -0.153 0.000 1.014 6 E CA 0.617 56.944 56.400 -0.121 0.000 1.140 6 E CB 0.536 30.137 29.700 -0.165 0.000 1.262 6 E HN 0.971 nan 8.360 nan 0.000 0.488 7 E N -0.742 119.238 120.200 -0.367 0.000 3.546 7 E HA 0.126 4.476 4.350 0.000 0.000 0.348 7 E C -1.558 174.749 176.600 -0.487 0.000 1.092 7 E CA -0.092 56.041 56.400 -0.446 0.000 0.878 7 E CB 0.241 29.818 29.700 -0.206 0.000 1.210 7 E HN 0.121 nan 8.360 nan 0.000 0.497 8 L N 4.668 125.534 121.223 -0.594 0.000 3.284 8 L HA 0.472 4.812 4.340 0.000 0.000 0.294 8 L C -0.258 176.188 176.870 -0.708 0.000 1.183 8 L CA 0.594 55.048 54.840 -0.643 0.000 1.056 8 L CB 0.208 42.112 42.059 -0.258 0.000 1.513 8 L HN 0.685 nan 8.230 nan 0.000 0.601 9 F N -0.596 119.356 119.950 0.004 0.000 3.071 9 F HA -0.121 4.406 4.527 -0.000 0.000 0.295 9 F C 0.340 176.142 175.800 0.004 0.000 0.919 9 F CA 0.843 58.844 58.000 0.003 0.000 1.050 9 F CB -2.824 36.176 39.000 0.000 0.000 1.040 9 F HN 0.209 nan 8.300 nan 0.000 0.692 10 T N 0.000 114.602 114.554 0.080 0.000 3.816 10 T HA 0.000 4.350 4.350 0.000 0.000 0.228 10 T CA 0.000 62.131 62.100 0.051 0.000 1.349 10 T CB 0.000 68.902 68.868 0.057 0.000 0.612 10 T HN 0.000 nan 8.240 nan 0.000 0.658