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 1d9i_1_I DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.273 176.300 -0.045 0.000 2.045 355 D CA 0.000 54.031 54.000 0.051 0.000 0.868 355 D CB 0.000 40.826 40.800 0.043 0.000 0.688 356 F N 2.811 122.761 119.950 -0.000 0.000 2.445 356 F HA 0.311 4.838 4.527 -0.000 0.000 0.359 356 F C 1.065 176.865 175.800 -0.000 0.000 1.101 356 F CA -0.244 57.757 58.000 -0.000 0.000 1.177 356 F CB 0.866 39.866 39.000 -0.000 0.000 1.110 356 F HN -0.140 nan 8.300 nan 0.000 0.522 357 E N 2.657 122.896 120.200 0.065 0.000 2.413 357 E HA 0.221 4.564 4.350 -0.011 0.000 0.263 357 E C 0.230 176.894 176.600 0.107 0.000 1.015 357 E CA -0.161 56.274 56.400 0.058 0.000 0.916 357 E CB 0.621 30.332 29.700 0.018 0.000 0.947 357 E HN 0.729 nan 8.360 nan 0.000 0.440 358 E N 3.165 123.410 120.200 0.075 0.000 2.404 358 E HA 0.307 4.651 4.350 -0.011 0.000 0.261 358 E C 0.046 176.680 176.600 0.056 0.000 1.074 358 E CA 0.303 56.742 56.400 0.065 0.000 0.917 358 E CB 0.129 nan 29.700 nan 0.000 0.965 358 E HN 0.514 nan 8.360 nan 0.000 0.433 359 I N -2.181 118.418 120.570 0.048 0.000 2.707 359 I HA 0.623 4.786 4.170 -0.011 0.000 0.309 359 I C -2.192 173.940 176.117 0.024 0.000 1.001 359 I CA -2.740 58.583 61.300 0.038 0.000 1.129 359 I CB 1.699 39.723 38.000 0.039 0.000 1.308 359 I HN 0.246 nan 8.210 nan 0.000 0.466 360 P HA -0.099 nan 4.420 nan 0.000 0.249 360 P C 0.517 177.824 177.300 0.012 0.000 1.140 360 P CA 0.436 63.545 63.100 0.014 0.000 0.803 360 P CB 0.288 31.996 31.700 0.013 0.000 0.745 361 E N 2.156 122.362 120.200 0.011 0.000 2.394 361 E HA -0.203 4.140 4.350 -0.011 0.000 0.202 361 E C 0.854 177.458 176.600 0.006 0.000 1.029 361 E CA 1.197 57.602 56.400 0.008 0.000 0.855 361 E CB 0.301 30.005 29.700 0.007 0.000 0.770 361 E HN 0.732 nan 8.360 nan 0.000 0.527 364 L N 0.000 121.222 121.223 -0.001 0.000 2.949 364 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 364 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 364 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502