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 2be1_1_D DATA FIRST_RESID 19 DATA SEQUENCE VVVVVVVV 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 19 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 19 V C 0.000 176.094 176.094 -0.000 0.000 1.182 19 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 19 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 20 V N 7.161 127.075 119.914 -0.000 0.000 3.646 20 V HA 0.183 4.303 4.120 -0.000 0.000 0.277 20 V C 1.200 177.294 176.094 -0.000 0.000 1.274 20 V CA 1.305 63.605 62.300 -0.000 0.000 1.164 20 V CB 0.700 32.523 31.823 -0.000 0.000 0.926 20 V HN 1.267 9.457 8.190 -0.000 0.000 0.442 21 V N 1.628 121.542 119.914 -0.000 0.000 3.244 21 V HA -0.158 3.962 4.120 -0.000 0.000 0.280 21 V C 0.426 176.520 176.094 -0.000 0.000 1.287 21 V CA 1.429 63.729 62.300 -0.000 0.000 1.348 21 V CB 0.130 31.953 31.823 -0.000 0.000 0.771 21 V HN 0.344 8.534 8.190 -0.000 0.000 0.392 22 V N 7.191 127.105 119.914 -0.000 0.000 3.170 22 V HA 0.800 4.920 4.120 -0.000 0.000 0.309 22 V C -0.045 176.049 176.094 -0.000 0.000 1.071 22 V CA 0.460 62.760 62.300 -0.000 0.000 1.063 22 V CB 2.038 33.861 31.823 -0.000 0.000 1.123 22 V HN 1.484 9.674 8.190 -0.000 0.000 0.464 23 V N 5.487 125.401 119.914 -0.000 0.000 2.668 23 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 23 V C -0.193 175.901 176.094 -0.000 0.000 1.071 23 V CA -0.230 62.070 62.300 -0.000 0.000 0.894 23 V CB 1.858 33.681 31.823 -0.000 0.000 1.008 23 V HN 1.651 9.841 8.190 -0.000 0.000 0.425 24 V N 7.519 127.433 119.914 -0.000 0.000 2.964 24 V HA -0.011 4.109 4.120 -0.000 0.000 0.286 24 V C 0.763 176.857 176.094 -0.000 0.000 1.363 24 V CA 1.646 63.946 62.300 -0.000 0.000 1.411 24 V CB 0.686 32.509 31.823 -0.000 0.000 0.835 24 V HN 1.502 9.692 8.190 -0.000 0.000 0.487 25 V N 7.090 127.004 119.914 -0.000 0.000 3.367 25 V HA 0.158 4.278 4.120 -0.000 0.000 0.304 25 V C 0.841 176.935 176.094 -0.000 0.000 1.131 25 V CA 1.036 63.336 62.300 -0.000 0.000 1.233 25 V CB 1.634 33.457 31.823 -0.000 0.000 1.021 25 V HN 1.091 9.281 8.190 -0.000 0.000 0.497 26 V N 0.000 119.914 119.914 -0.000 0.000 2.409 26 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 26 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 26 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 26 V HN 0.000 8.190 8.190 -0.000 0.000 0.556