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 1dwb_1_I DATA FIRST_RESID 1 DATA SEQUENCE DFEEIPEEYL Q 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.169 176.300 -0.219 0.000 2.045 1 D CA 0.000 53.899 54.000 -0.168 0.000 0.868 1 D CB 0.000 40.651 40.800 -0.249 0.000 0.688 2 F N 1.350 121.299 119.950 -0.001 0.000 2.471 2 F HA 0.294 4.821 4.527 0.000 0.000 0.353 2 F C 1.293 177.093 175.800 0.000 0.000 1.113 2 F CA 0.292 58.290 58.000 -0.002 0.000 1.262 2 F CB 0.783 39.781 39.000 -0.004 0.000 1.146 2 F HN 0.104 nan 8.300 nan 0.000 0.578 3 E N 1.754 122.069 120.200 0.192 0.000 2.366 3 E HA 0.092 4.442 4.350 0.001 0.000 0.266 3 E C -0.316 176.359 176.600 0.125 0.000 1.051 3 E CA -0.539 55.929 56.400 0.115 0.000 0.884 3 E CB 0.583 30.330 29.700 0.077 0.000 1.006 3 E HN 0.568 nan 8.360 nan 0.000 0.417 4 E N 3.180 123.431 120.200 0.085 0.000 2.316 4 E HA 0.210 4.561 4.350 0.001 0.000 0.275 4 E C 0.129 176.766 176.600 0.061 0.000 1.029 4 E CA -0.391 56.050 56.400 0.069 0.000 0.871 4 E CB 0.464 30.198 29.700 0.056 0.000 1.022 4 E HN 0.404 nan 8.360 nan 0.000 0.418 5 I N -0.567 120.036 120.570 0.054 0.000 2.834 5 I HA 0.402 4.573 4.170 0.001 0.000 0.305 5 I C -2.062 174.128 176.117 0.120 0.000 1.008 5 I CA -2.904 58.437 61.300 0.069 0.000 1.273 5 I CB 0.177 38.188 38.000 0.018 0.000 1.432 5 I HN 0.358 nan 8.210 nan 0.000 0.557 6 P HA 0.015 nan 4.420 nan 0.000 0.265 6 P C 0.241 177.643 177.300 0.169 0.000 1.193 6 P CA 0.008 63.210 63.100 0.170 0.000 0.765 6 P CB 0.410 32.222 31.700 0.186 0.000 0.823 7 E N 1.881 122.118 120.200 0.063 0.000 2.333 7 E HA -0.206 4.145 4.350 0.001 0.000 0.198 7 E C 1.551 178.142 176.600 -0.016 0.000 1.007 7 E CA 1.414 57.834 56.400 0.034 0.000 0.845 7 E CB -0.746 28.963 29.700 0.014 0.000 0.766 7 E HN 0.571 nan 8.360 nan 0.000 0.507 8 E N 1.463 121.593 120.200 -0.116 0.000 2.209 8 E HA -0.187 4.163 4.350 0.001 0.000 0.196 8 E C 1.432 177.888 176.600 -0.239 0.000 0.993 8 E CA 1.434 57.696 56.400 -0.229 0.000 0.819 8 E CB -1.097 28.387 29.700 -0.359 0.000 0.745 8 E HN 0.579 nan 8.360 nan 0.000 0.477 9 Y N -0.702 119.590 120.300 -0.013 0.000 2.517 9 Y HA 0.305 4.855 4.550 0.001 0.000 0.281 9 Y C 2.052 177.940 175.900 -0.021 0.000 1.125 9 Y CA 0.487 58.577 58.100 -0.017 0.000 1.283 9 Y CB 0.376 38.824 38.460 -0.021 0.000 1.042 9 Y HN 0.153 nan 8.280 nan 0.000 0.547 10 L N -0.447 120.847 121.223 0.117 0.000 2.607 10 L HA 0.291 4.632 4.340 0.001 0.000 0.228 10 L C 0.865 177.751 176.870 0.027 0.000 1.123 10 L CA 0.492 55.369 54.840 0.061 0.000 0.890 10 L CB -0.327 41.760 42.059 0.047 0.000 1.103 10 L HN 0.238 nan 8.230 nan 0.000 0.468 11 Q N 0.000 119.808 119.800 0.013 0.000 0.000 11 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 11 Q CA 0.000 nan 55.803 nan 0.000 0.000 11 Q CB 0.000 nan 28.738 nan 0.000 0.000 11 Q HN 0.000 nan 8.270 nan 0.000 0.000