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 2zfx_1_C DATA FIRST_RESID 628 DATA SEQUENCE PMLMNLLKD 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 628 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 628 P C 0.000 177.300 177.300 -0.000 0.000 1.155 628 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 628 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 629 M N -0.484 119.116 119.600 -0.000 0.000 2.132 629 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 629 M C 1.867 178.167 176.300 -0.000 0.000 1.065 629 M CA 1.458 56.758 55.300 -0.000 0.000 1.122 629 M CB -0.369 32.231 32.600 -0.000 0.000 1.365 629 M HN 0.344 8.634 8.290 -0.000 0.000 0.411 630 L N 0.639 121.862 121.223 -0.000 0.000 1.989 630 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 630 L C 2.493 179.363 176.870 -0.000 0.000 1.071 630 L CA 1.994 56.834 54.840 -0.000 0.000 0.749 630 L CB -0.687 41.372 42.059 -0.000 0.000 0.890 630 L HN 0.286 8.516 8.230 -0.000 0.000 0.431 631 M N -0.769 118.831 119.600 -0.000 0.000 2.108 631 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 631 M C 1.770 178.070 176.300 -0.000 0.000 1.066 631 M CA 1.996 57.296 55.300 -0.000 0.000 1.107 631 M CB -0.267 32.333 32.600 -0.000 0.000 1.356 631 M HN 0.363 8.653 8.290 -0.000 0.000 0.406 632 N N 0.385 119.085 118.700 -0.000 0.000 2.216 632 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 632 N C 1.539 177.049 175.510 -0.000 0.000 1.017 632 N CA 1.044 54.094 53.050 -0.000 0.000 0.861 632 N CB -0.559 37.928 38.487 -0.000 0.000 0.986 632 N HN 0.288 8.668 8.380 -0.000 0.000 0.428 633 L N 0.771 121.994 121.223 -0.000 0.000 2.141 633 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 633 L C 1.771 178.641 176.870 -0.000 0.000 1.094 633 L CA 1.196 56.035 54.840 -0.000 0.000 0.763 633 L CB -0.342 41.717 42.059 -0.000 0.000 0.908 633 L HN 0.116 8.346 8.230 -0.000 0.000 0.437 634 L N -1.095 120.128 121.223 -0.000 0.000 2.375 634 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 634 L C 1.059 177.929 176.870 -0.000 0.000 1.108 634 L CA -0.079 54.761 54.840 -0.000 0.000 0.830 634 L CB -0.320 41.739 42.059 -0.000 0.000 0.959 634 L HN 0.061 8.291 8.230 -0.000 0.000 0.457 635 K N 1.585 121.985 120.400 -0.000 0.000 2.473 635 K HA -0.025 4.295 4.320 -0.000 0.000 0.277 635 K C -1.024 175.576 176.600 -0.000 0.000 1.052 635 K CA 0.864 57.151 56.287 -0.000 0.000 1.114 635 K CB 0.098 32.598 32.500 -0.000 0.000 0.869 635 K HN 0.057 8.307 8.250 -0.000 0.000 0.481 636 D N 0.000 120.400 120.400 -0.000 0.000 6.856 636 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 636 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 636 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 636 D HN 0.000 8.370 8.370 -0.000 0.000 0.683