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 2jk9_1_B DATA FIRST_RESID 1 DATA SEQUENCE NELNNNLP 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 E N 0.781 120.981 120.200 -0.000 0.000 2.283 2 E HA 0.106 4.456 4.350 -0.000 0.000 0.271 2 E C 1.102 177.702 176.600 -0.000 0.000 1.031 2 E CA -0.513 55.887 56.400 -0.000 0.000 0.868 2 E CB 1.429 31.129 29.700 -0.000 0.000 1.094 2 E HN 0.252 8.612 8.360 -0.000 0.000 0.401 3 L N 4.439 125.662 121.223 -0.000 0.000 2.034 3 L HA -0.233 4.107 4.340 -0.000 0.000 0.217 3 L C 0.963 177.833 176.870 -0.000 0.000 1.077 3 L CA 2.015 56.855 54.840 -0.000 0.000 0.769 3 L CB -0.290 41.769 42.059 -0.000 0.000 0.890 3 L HN 0.482 8.712 8.230 -0.000 0.000 0.435 4 N N -0.118 118.582 118.700 -0.000 0.000 2.338 4 N HA 0.052 4.792 4.740 -0.000 0.000 0.251 4 N C 0.100 175.610 175.510 -0.000 0.000 1.199 4 N CA 0.410 53.460 53.050 -0.000 0.000 0.879 4 N CB 0.033 38.520 38.487 -0.000 0.000 1.159 4 N HN 0.389 8.769 8.380 -0.000 0.000 0.514 5 N N 0.667 119.367 118.700 -0.000 0.000 2.776 5 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 5 N C -1.160 174.350 175.510 -0.000 0.000 1.112 5 N CA 0.515 53.565 53.050 -0.000 0.000 0.733 5 N CB -1.093 37.394 38.487 -0.000 0.000 1.097 5 N HN 0.274 8.654 8.380 -0.000 0.000 0.558 6 N N -0.342 118.358 118.700 -0.000 0.000 2.477 6 N HA 0.620 5.360 4.740 -0.000 0.000 0.284 6 N C 0.224 175.734 175.510 -0.000 0.000 1.182 6 N CA 0.109 53.159 53.050 -0.000 0.000 0.949 6 N CB 0.799 39.286 38.487 -0.000 0.000 1.204 6 N HN 0.180 8.560 8.380 -0.000 0.000 0.526 7 L N 1.072 122.295 121.223 -0.000 0.000 2.281 7 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 7 L C -1.105 175.765 176.870 -0.000 0.000 1.074 7 L CA -1.342 53.498 54.840 -0.000 0.000 0.817 7 L CB -1.398 40.661 42.059 -0.000 0.000 1.168 7 L HN 0.508 8.738 8.230 -0.000 0.000 0.434 8 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 8 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 8 P CB 0.000 31.700 31.700 -0.000 0.000 0.726