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 2v1t_1_D DATA FIRST_RESID 12 DATA SEQUENCE GPRLSRLLSA AG 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 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.900 174.900 -0.000 0.000 0.946 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 13 P HA -0.153 4.267 4.420 -0.000 0.000 0.218 13 P C 1.674 178.974 177.300 -0.000 0.000 1.152 13 P CA 1.031 64.131 63.100 -0.000 0.000 0.857 13 P CB 0.133 31.833 31.700 -0.000 0.000 0.787 14 R N -1.294 119.206 120.500 -0.000 0.000 2.339 14 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 14 R C 1.854 178.154 176.300 -0.000 0.000 1.018 14 R CA -0.012 56.088 56.100 -0.000 0.000 1.036 14 R CB -0.758 29.542 30.300 -0.000 0.000 0.899 14 R HN 0.162 8.432 8.270 -0.000 0.000 0.473 15 L N 1.071 122.294 121.223 -0.000 0.000 2.261 15 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 15 L C 2.100 178.970 176.870 -0.000 0.000 1.114 15 L CA 1.784 56.624 54.840 -0.000 0.000 0.777 15 L CB -0.539 41.520 42.059 -0.000 0.000 0.910 15 L HN 0.187 8.417 8.230 -0.000 0.000 0.440 16 S N -1.047 114.653 115.700 -0.000 0.000 2.400 16 S HA -0.253 4.217 4.470 -0.000 0.000 0.232 16 S C 2.095 176.695 174.600 -0.000 0.000 1.025 16 S CA 1.082 59.282 58.200 -0.000 0.000 0.993 16 S CB -0.602 62.598 63.200 -0.000 0.000 0.808 16 S HN 0.556 8.866 8.310 -0.000 0.000 0.478 17 R N 0.193 120.693 120.500 -0.000 0.000 2.096 17 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 17 R C 2.361 178.661 176.300 -0.000 0.000 1.127 17 R CA 1.300 57.400 56.100 -0.000 0.000 0.968 17 R CB -0.674 29.625 30.300 -0.000 0.000 0.861 17 R HN 0.414 8.684 8.270 -0.000 0.000 0.440 18 L N 1.237 122.460 121.223 -0.000 0.000 2.017 18 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 18 L C 1.971 178.841 176.870 -0.000 0.000 1.073 18 L CA 1.666 56.506 54.840 -0.000 0.000 0.745 18 L CB -0.466 41.593 42.059 -0.000 0.000 0.894 18 L HN 0.122 8.352 8.230 -0.000 0.000 0.432 19 L N -0.708 120.515 121.223 -0.000 0.000 2.046 19 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 19 L C 2.661 179.531 176.870 -0.000 0.000 1.077 19 L CA 1.528 56.368 54.840 -0.000 0.000 0.747 19 L CB -0.990 41.069 42.059 -0.000 0.000 0.896 19 L HN 0.517 8.747 8.230 -0.000 0.000 0.432 20 S N 0.152 115.852 115.700 -0.000 0.000 2.402 20 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 20 S C 2.138 176.738 174.600 -0.000 0.000 1.021 20 S CA 0.745 58.945 58.200 -0.000 0.000 0.974 20 S CB -0.316 62.884 63.200 -0.000 0.000 0.800 20 S HN 0.337 8.647 8.310 -0.000 0.000 0.484 21 A N 1.975 124.795 122.820 -0.000 0.000 1.972 21 A HA 0.345 4.665 4.320 -0.000 0.000 0.219 21 A C 2.500 180.084 177.584 -0.000 0.000 1.169 21 A CA 1.480 53.517 52.037 -0.000 0.000 0.635 21 A CB -1.395 17.605 19.000 -0.000 0.000 0.810 21 A HN 0.894 9.044 8.150 -0.000 0.000 0.446 22 A N -0.905 121.915 122.820 -0.000 0.000 2.024 22 A HA 0.334 4.654 4.320 -0.000 0.000 0.220 22 A C 1.861 179.445 177.584 -0.000 0.000 1.164 22 A CA 1.682 53.719 52.037 -0.000 0.000 0.643 22 A CB -1.376 17.624 19.000 -0.000 0.000 0.806 22 A HN 2.168 10.318 8.150 -0.000 0.000 0.451 23 G N 0.000 108.800 108.800 -0.000 0.000 5.446 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 23 G HN 0.000 8.290 8.290 -0.000 0.000 0.925