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 3d8a_1_S DATA FIRST_RESID 710 DATA SEQUENCE DVEPGDDF 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 710 D HA 0.000 nan 4.640 nan 0.000 0.175 710 D C 0.000 176.299 176.300 -0.001 0.000 2.045 710 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 710 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 711 V N 0.863 120.774 119.914 -0.005 0.000 2.649 711 V HA 0.694 4.814 4.120 0.000 0.000 0.292 711 V C 0.077 176.168 176.094 -0.006 0.000 1.055 711 V CA -0.387 61.916 62.300 0.005 0.000 1.023 711 V CB 1.361 33.193 31.823 0.015 0.000 0.992 711 V HN 0.254 nan 8.190 nan 0.000 0.480 712 E N 3.443 123.648 120.200 0.009 0.000 2.222 712 E HA 0.456 4.807 4.350 0.000 0.000 0.267 712 E C -2.656 173.952 176.600 0.013 0.000 0.963 712 E CA -2.404 53.999 56.400 0.004 0.000 0.837 712 E CB 1.691 31.396 29.700 0.007 0.000 1.183 712 E HN 0.586 nan 8.360 nan 0.000 0.403 713 P HA -0.087 nan 4.420 nan 0.000 0.257 713 P C 0.403 177.723 177.300 0.033 0.000 1.162 713 P CA 1.307 64.416 63.100 0.015 0.000 0.762 713 P CB 0.106 31.810 31.700 0.007 0.000 0.753 714 G N 2.286 111.120 108.800 0.057 0.000 2.213 714 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 714 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 714 G C -0.086 174.858 174.900 0.075 0.000 0.991 714 G CA -0.403 44.734 45.100 0.062 0.000 0.629 714 G HN 0.490 nan 8.290 nan 0.000 0.517 715 D N 1.861 122.315 120.400 0.089 0.000 2.345 715 D HA 0.387 5.027 4.640 0.000 0.000 0.247 715 D C 0.335 176.734 176.300 0.165 0.000 1.108 715 D CA -0.123 53.936 54.000 0.099 0.000 0.894 715 D CB 0.742 41.593 40.800 0.086 0.000 1.203 715 D HN 0.229 nan 8.370 nan 0.000 0.430 716 D N 0.563 121.023 120.400 0.100 0.000 2.382 716 D HA 0.257 4.897 4.640 0.000 0.000 0.240 716 D C 0.080 176.466 176.300 0.142 0.000 1.146 716 D CA 0.348 54.375 54.000 0.045 0.000 0.897 716 D CB 0.678 41.456 40.800 -0.035 0.000 1.197 716 D HN 0.288 nan 8.370 nan 0.000 0.432 717 F N 0.000 119.950 119.950 -0.000 0.000 2.286 717 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 717 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 717 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 717 F HN 0.000 nan 8.300 nan 0.000 0.574