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 1zgv_1_B 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 0.000 176.191 176.300 -0.182 0.000 2.045 355 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 355 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 356 F N 1.935 121.885 119.950 -0.000 0.000 2.389 356 F HA 0.296 4.823 4.527 -0.000 0.000 0.337 356 F C 1.356 177.156 175.800 -0.000 0.000 1.112 356 F CA -0.292 57.708 58.000 -0.000 0.000 1.192 356 F CB 1.078 40.078 39.000 -0.000 0.000 1.185 356 F HN -0.100 nan 8.300 nan 0.000 0.552 357 E N 1.793 122.088 120.200 0.157 0.000 2.313 357 E HA 0.100 4.454 4.350 0.006 0.000 0.276 357 E C -0.793 175.866 176.600 0.099 0.000 1.031 357 E CA -0.826 55.629 56.400 0.092 0.000 0.857 357 E CB 0.611 30.345 29.700 0.056 0.000 1.040 357 E HN 0.469 nan 8.360 nan 0.000 0.408 358 E N 3.447 123.687 120.200 0.065 0.000 2.585 358 E HA 0.005 4.359 4.350 0.006 0.000 0.252 358 E C -0.033 176.591 176.600 0.040 0.000 0.981 358 E CA 0.390 56.819 56.400 0.048 0.000 0.943 358 E CB -0.098 29.621 29.700 0.033 0.000 0.923 358 E HN 0.382 nan 8.360 nan 0.000 0.486 359 I N -0.071 120.519 120.570 0.034 0.000 2.577 359 I HA 0.487 4.661 4.170 0.006 0.000 0.300 359 I C -1.979 174.147 176.117 0.015 0.000 0.990 359 I CA -2.769 58.546 61.300 0.024 0.000 1.283 359 I CB 0.747 38.757 38.000 0.016 0.000 1.411 359 I HN 0.207 nan 8.210 nan 0.000 0.515 360 P HA -0.032 nan 4.420 nan 0.000 0.261 360 P C 0.284 177.586 177.300 0.004 0.000 1.173 360 P CA 0.255 63.360 63.100 0.008 0.000 0.760 360 P CB 0.557 32.261 31.700 0.007 0.000 0.783 361 E N 3.300 123.503 120.200 0.004 0.000 2.267 361 E HA -0.194 4.160 4.350 0.006 0.000 0.197 361 E C 0.484 177.084 176.600 -0.000 0.000 0.998 361 E CA 0.923 57.324 56.400 0.001 0.000 0.830 361 E CB -0.299 29.402 29.700 0.002 0.000 0.751 361 E HN 0.662 nan 8.360 nan 0.000 0.491 364 L N 0.000 121.218 121.223 -0.008 0.000 2.949 364 L HA 0.000 4.344 4.340 0.006 0.000 0.249 364 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 364 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502