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 7kme_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 0.000 176.161 176.300 -0.232 0.000 2.045 355 D CA 0.000 53.922 54.000 -0.130 0.000 0.868 355 D CB 0.000 40.722 40.800 -0.130 0.000 0.688 356 F N 2.750 122.700 119.950 -0.000 0.000 2.495 356 F HA 0.273 4.800 4.527 -0.000 0.000 0.365 356 F C 1.097 176.897 175.800 -0.000 0.000 1.090 356 F CA 0.186 58.186 58.000 -0.000 0.000 1.235 356 F CB 0.656 39.656 39.000 -0.000 0.000 1.119 356 F HN -0.035 nan 8.300 nan 0.000 0.562 357 E N 2.188 122.454 120.200 0.110 0.000 2.390 357 E HA 0.299 4.652 4.350 0.004 0.000 0.261 357 E C -0.038 176.626 176.600 0.106 0.000 1.076 357 E CA -0.330 56.117 56.400 0.077 0.000 0.905 357 E CB 0.685 30.412 29.700 0.044 0.000 0.984 357 E HN 0.692 nan 8.360 nan 0.000 0.427 358 E N 3.190 123.430 120.200 0.068 0.000 2.360 358 E HA 0.289 4.641 4.350 0.004 0.000 0.269 358 E C -0.091 176.537 176.600 0.046 0.000 1.022 358 E CA 0.071 56.504 56.400 0.055 0.000 0.887 358 E CB -0.008 nan 29.700 nan 0.000 0.990 358 E HN 0.494 nan 8.360 nan 0.000 0.426 359 I N -0.803 119.790 120.570 0.038 0.000 2.566 359 I HA 0.653 4.826 4.170 0.004 0.000 0.303 359 I C -2.234 173.894 176.117 0.018 0.000 0.983 359 I CA -2.540 58.777 61.300 0.028 0.000 1.235 359 I CB 1.191 39.205 38.000 0.023 0.000 1.386 359 I HN 0.242 nan 8.210 nan 0.000 0.494 360 P HA 0.134 nan 4.420 nan 0.000 0.260 360 P C 0.872 178.176 177.300 0.007 0.000 1.172 360 P CA 0.708 63.814 63.100 0.010 0.000 0.760 360 P CB 0.415 32.120 31.700 0.009 0.000 0.773 361 E N 2.161 122.364 120.200 0.006 0.000 2.108 361 E HA -0.231 4.121 4.350 0.004 0.000 0.203 361 E C 1.162 177.763 176.600 0.002 0.000 1.022 361 E CA 2.132 58.534 56.400 0.004 0.000 0.823 361 E CB -1.532 nan 29.700 nan 0.000 0.744 361 E HN 0.817 nan 8.360 nan 0.000 0.456 364 L N 0.000 121.219 121.223 -0.007 0.000 2.949 364 L HA 0.000 4.342 4.340 0.004 0.000 0.249 364 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 364 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502