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 2clr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLLSVPLLLG 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.287 124.510 121.223 -0.000 0.000 2.473 2 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 2 L C 0.039 176.909 176.870 -0.000 0.000 1.215 2 L CA -0.676 54.164 54.840 -0.000 0.000 0.823 2 L CB 0.378 42.437 42.059 -0.000 0.000 1.099 2 L HN 0.699 8.929 8.230 -0.000 0.000 0.483 3 L N 0.582 121.805 121.223 -0.000 0.000 2.436 3 L HA 0.106 4.446 4.340 -0.000 0.000 0.265 3 L C 0.899 177.769 176.870 -0.000 0.000 1.168 3 L CA 0.822 55.663 54.840 -0.000 0.000 0.815 3 L CB 1.411 43.470 42.059 -0.000 0.000 1.109 3 L HN 0.590 8.820 8.230 -0.000 0.000 0.462 4 S N 1.479 117.179 115.700 -0.000 0.000 2.497 4 S HA 0.167 4.637 4.470 -0.000 0.000 0.218 4 S C 0.268 174.868 174.600 -0.000 0.000 1.023 4 S CA -0.221 57.979 58.200 -0.000 0.000 0.913 4 S CB 0.198 63.398 63.200 -0.000 0.000 0.800 4 S HN 0.408 8.718 8.310 -0.000 0.000 0.505 5 V N 5.057 124.971 119.914 -0.000 0.000 2.458 5 V HA 0.114 4.234 4.120 -0.000 0.000 0.287 5 V C -2.368 173.726 176.094 -0.000 0.000 1.009 5 V CA -0.986 61.314 62.300 -0.000 0.000 1.091 5 V CB -0.376 31.447 31.823 -0.000 0.000 0.960 5 V HN 0.207 8.397 8.190 -0.000 0.000 0.476 6 P HA 0.495 4.915 4.420 -0.000 0.000 0.286 6 P C -0.734 176.566 177.300 -0.000 0.000 1.269 6 P CA -0.295 62.805 63.100 -0.000 0.000 0.787 6 P CB 0.789 32.489 31.700 -0.000 0.000 0.920 7 L N 3.518 124.741 121.223 -0.000 0.000 2.354 7 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 7 L C -0.534 176.336 176.870 -0.000 0.000 1.005 7 L CA -0.876 53.964 54.840 -0.000 0.000 0.819 7 L CB 1.803 43.862 42.059 -0.000 0.000 1.311 7 L HN 0.212 8.442 8.230 -0.000 0.000 0.423 8 L N 3.035 124.258 121.223 -0.000 0.000 2.436 8 L HA 0.355 4.695 4.340 -0.000 0.000 0.268 8 L C 0.614 177.484 176.870 -0.000 0.000 0.974 8 L CA -0.520 54.320 54.840 -0.000 0.000 0.826 8 L CB 2.530 44.589 42.059 -0.000 0.000 1.291 8 L HN 0.604 8.834 8.230 -0.000 0.000 0.406 9 L N 1.930 123.153 121.223 -0.000 0.000 2.362 9 L HA 0.101 4.441 4.340 -0.000 0.000 0.219 9 L C 0.975 177.845 176.870 -0.000 0.000 1.134 9 L CA 0.703 55.543 54.840 -0.000 0.000 0.807 9 L CB -0.394 41.665 42.059 -0.000 0.000 0.927 9 L HN 0.730 8.960 8.230 -0.000 0.000 0.447 10 G N 0.000 108.800 108.800 -0.000 0.000 5.446 10 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 10 G HN 0.000 8.290 8.290 -0.000 0.000 0.925