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 2oei_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPPPPPLPP 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 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.423 4.843 4.420 -0.000 0.000 0.273 2 P C -2.355 174.945 177.300 -0.000 0.000 1.250 2 P CA -0.815 62.285 63.100 -0.000 0.000 0.793 2 P CB -0.693 31.008 31.700 -0.000 0.000 1.011 3 P HA 0.201 4.621 4.420 -0.000 0.000 0.273 3 P C -2.410 174.890 177.300 -0.000 0.000 1.250 3 P CA -1.026 62.074 63.100 -0.000 0.000 0.793 3 P CB -1.000 30.700 31.700 -0.000 0.000 1.011 4 P HA 0.181 4.601 4.420 -0.000 0.000 0.268 4 P C -2.155 175.145 177.300 -0.000 0.000 1.205 4 P CA -0.722 62.378 63.100 -0.000 0.000 0.771 4 P CB -0.985 30.715 31.700 -0.000 0.000 0.858 5 P HA 0.297 4.717 4.420 -0.000 0.000 0.274 5 P C -2.208 175.092 177.300 -0.000 0.000 1.246 5 P CA -1.263 61.837 63.100 -0.000 0.000 0.795 5 P CB -0.821 30.879 31.700 -0.000 0.000 1.006 6 P HA 0.239 4.659 4.420 -0.000 0.000 0.274 6 P C -0.310 176.990 177.300 -0.000 0.000 1.246 6 P CA -0.298 62.802 63.100 -0.000 0.000 0.795 6 P CB 0.665 32.365 31.700 -0.000 0.000 1.006 7 L N 2.306 123.529 121.223 -0.000 0.000 2.380 7 L HA 0.265 4.605 4.340 -0.000 0.000 0.273 7 L C -1.567 175.303 176.870 -0.000 0.000 1.138 7 L CA -1.802 53.038 54.840 -0.000 0.000 0.832 7 L CB 0.185 42.244 42.059 -0.000 0.000 1.124 7 L HN 0.332 8.562 8.230 -0.000 0.000 0.454 8 P HA 0.294 4.714 4.420 -0.000 0.000 0.274 8 P C -2.468 174.832 177.300 -0.000 0.000 1.246 8 P CA -0.866 62.234 63.100 -0.000 0.000 0.795 8 P CB -0.268 31.432 31.700 -0.000 0.000 1.006 9 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 9 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 9 P CB 0.000 31.700 31.700 -0.000 0.000 0.726