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 1nlo_1_N DATA FIRST_RESID 75 DATA SEQUENCE PLPPLP 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 75 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 75 P C 0.000 177.300 177.300 -0.000 0.000 1.155 75 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 75 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 76 L N 2.566 123.789 121.223 -0.000 0.000 2.498 76 L HA -0.062 4.278 4.340 -0.000 0.000 0.293 76 L C -0.745 176.125 176.870 -0.000 0.000 1.271 76 L CA -0.828 54.012 54.840 -0.000 0.000 0.831 76 L CB -0.290 41.769 42.059 -0.000 0.000 1.091 76 L HN -0.117 8.113 8.230 -0.000 0.000 0.535 77 P HA 0.224 4.644 4.420 -0.000 0.000 0.277 77 P C -2.203 175.097 177.300 -0.000 0.000 1.271 77 P CA -1.880 61.220 63.100 -0.000 0.000 0.795 77 P CB -0.537 31.163 31.700 -0.000 0.000 1.101 78 P HA 0.074 4.494 4.420 -0.000 0.000 0.280 78 P C -0.535 176.765 177.300 -0.000 0.000 1.300 78 P CA -0.321 62.779 63.100 -0.000 0.000 0.785 78 P CB -0.110 31.590 31.700 -0.000 0.000 0.874 79 L N 4.468 125.691 121.223 -0.000 0.000 2.499 79 L HA 0.112 4.452 4.340 -0.000 0.000 0.281 79 L C 0.065 176.935 176.870 -0.000 0.000 1.234 79 L CA -0.756 54.084 54.840 -0.000 0.000 0.839 79 L CB -0.761 41.298 42.059 -0.000 0.000 1.104 79 L HN 0.145 8.375 8.230 -0.000 0.000 0.500 80 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 80 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 80 P CB 0.000 31.700 31.700 -0.000 0.000 0.726