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 2vkn_1_C DATA FIRST_RESID 3 DATA SEQUENCE KPLPPLPLA 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 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 P HA 0.303 4.723 4.420 -0.000 0.000 0.276 4 P C -0.705 176.595 177.300 -0.000 0.000 1.244 4 P CA -0.596 62.504 63.100 -0.000 0.000 0.801 4 P CB 0.515 32.215 31.700 -0.000 0.000 1.006 5 L N 2.753 123.976 121.223 -0.000 0.000 2.417 5 L HA 0.276 4.616 4.340 -0.000 0.000 0.268 5 L C -1.551 175.319 176.870 -0.000 0.000 1.158 5 L CA -1.736 53.104 54.840 -0.000 0.000 0.819 5 L CB -0.167 41.892 42.059 -0.000 0.000 1.112 5 L HN 0.410 8.640 8.230 -0.000 0.000 0.458 6 P HA 0.172 4.592 4.420 -0.000 0.000 0.269 6 P C -2.492 174.808 177.300 -0.000 0.000 1.215 6 P CA -1.011 62.089 63.100 -0.000 0.000 0.780 6 P CB -0.516 31.184 31.700 -0.000 0.000 0.898 7 P HA 0.134 4.554 4.420 -0.000 0.000 0.269 7 P C 0.118 177.419 177.300 -0.000 0.000 1.209 7 P CA -0.035 63.065 63.100 -0.000 0.000 0.776 7 P CB 0.557 32.257 31.700 -0.000 0.000 0.876 8 L N 3.610 124.833 121.223 -0.000 0.000 2.467 8 L HA 0.172 4.512 4.340 -0.000 0.000 0.270 8 L C -1.087 175.783 176.870 -0.000 0.000 1.205 8 L CA -1.439 53.401 54.840 -0.000 0.000 0.828 8 L CB -0.390 41.669 42.059 -0.000 0.000 1.101 8 L HN 0.407 8.637 8.230 -0.000 0.000 0.479 9 P HA 0.055 4.475 4.420 -0.000 0.000 0.277 9 P C -0.485 176.815 177.300 -0.000 0.000 1.271 9 P CA -0.815 62.285 63.100 -0.000 0.000 0.795 9 P CB 0.647 32.347 31.700 -0.000 0.000 1.101 10 L N 0.182 121.405 121.223 -0.000 0.000 2.720 10 L HA -0.062 4.278 4.340 -0.000 0.000 0.289 10 L C 0.652 177.522 176.870 -0.000 0.000 1.232 10 L CA 0.739 55.580 54.840 -0.000 0.000 0.915 10 L CB -0.501 41.558 42.059 -0.000 0.000 1.184 10 L HN 0.603 8.833 8.230 -0.000 0.000 0.491 11 A N 0.000 122.820 122.820 -0.000 0.000 2.254 11 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 11 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 11 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 11 A HN 0.000 8.150 8.150 -0.000 0.000 0.486