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 1eey_1_F DATA FIRST_RESID 1 DATA SEQUENCE ILSALVGIV 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 L N 1.955 123.178 121.223 -0.000 0.000 2.473 2 L HA 0.286 4.626 4.340 -0.000 0.000 0.268 2 L C 0.977 177.847 176.870 -0.000 0.000 1.215 2 L CA 0.065 54.905 54.840 -0.000 0.000 0.823 2 L CB 0.880 42.938 42.059 -0.000 0.000 1.099 2 L HN 0.739 8.969 8.230 -0.000 0.000 0.483 3 S N 0.394 116.094 115.700 -0.000 0.000 2.572 3 S HA 0.258 4.728 4.470 -0.000 0.000 0.279 3 S C 0.910 175.510 174.600 -0.000 0.000 1.341 3 S CA 0.004 58.204 58.200 -0.000 0.000 1.043 3 S CB 1.352 64.552 63.200 -0.000 0.000 0.887 3 S HN 0.662 8.972 8.310 -0.000 0.000 0.516 4 A N 4.625 127.445 122.820 -0.000 0.000 1.975 4 A HA 0.340 4.660 4.320 -0.000 0.000 0.215 4 A C 0.567 178.151 177.584 -0.000 0.000 1.170 4 A CA 0.568 52.605 52.037 -0.000 0.000 0.656 4 A CB -0.202 18.799 19.000 -0.000 0.000 0.821 4 A HN 0.719 8.869 8.150 -0.000 0.000 0.449 5 L N 0.467 121.690 121.223 -0.000 0.000 2.362 5 L HA 0.529 4.869 4.340 -0.000 0.000 0.275 5 L C -1.509 175.361 176.870 -0.000 0.000 0.998 5 L CA -0.784 54.056 54.840 -0.000 0.000 0.820 5 L CB 2.472 44.531 42.059 -0.000 0.000 1.270 5 L HN -0.066 8.164 8.230 -0.000 0.000 0.415 6 V N 2.055 121.969 119.914 -0.000 0.000 2.439 6 V HA 0.430 4.550 4.120 -0.000 0.000 0.277 6 V C 0.465 176.559 176.094 -0.000 0.000 1.008 6 V CA -0.630 61.670 62.300 -0.000 0.000 0.846 6 V CB 1.299 33.122 31.823 -0.000 0.000 1.031 6 V HN 0.853 9.043 8.190 -0.000 0.000 0.441 7 G N 4.028 112.828 108.800 -0.000 0.000 2.476 7 G HA2 0.630 4.590 3.960 -0.000 0.000 0.269 7 G HA3 0.630 4.590 3.960 -0.000 0.000 0.269 7 G C 0.007 174.907 174.900 -0.000 0.000 1.195 7 G CA -0.663 44.437 45.100 -0.000 0.000 0.843 7 G HN 0.923 9.213 8.290 -0.000 0.000 0.545 8 I N 0.334 120.904 120.570 -0.000 0.000 2.779 8 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 8 I C 0.835 176.952 176.117 -0.000 0.000 1.134 8 I CA -1.108 60.192 61.300 -0.000 0.000 1.398 8 I CB 0.824 38.824 38.000 -0.000 0.000 1.404 8 I HN 0.394 8.604 8.210 -0.000 0.000 0.587 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556