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 1hr9_1_R DATA FIRST_RESID 2 DATA SEQUENCE LSRVAKRA 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 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 S N 3.208 118.908 115.700 -0.000 0.000 2.584 3 S HA 0.722 5.192 4.470 -0.000 0.000 0.273 3 S C 0.015 174.615 174.600 -0.000 0.000 1.311 3 S CA -0.642 57.558 58.200 -0.000 0.000 1.034 3 S CB 0.892 64.092 63.200 -0.000 0.000 0.939 3 S HN 0.629 8.939 8.310 -0.000 0.000 0.513 4 R N 0.660 121.160 120.500 -0.000 0.000 2.583 4 R HA 0.461 4.801 4.340 -0.000 0.000 0.268 4 R C -0.784 175.516 176.300 -0.000 0.000 1.101 4 R CA -0.629 55.471 56.100 -0.000 0.000 1.180 4 R CB 0.184 30.484 30.300 -0.000 0.000 1.128 4 R HN 0.344 8.614 8.270 -0.000 0.000 0.568 5 V N 2.219 122.133 119.914 -0.000 0.000 2.320 5 V HA 0.269 4.389 4.120 -0.000 0.000 0.265 5 V C 0.231 176.325 176.094 -0.000 0.000 1.048 5 V CA -0.793 61.507 62.300 -0.000 0.000 0.865 5 V CB 0.626 32.449 31.823 -0.000 0.000 1.043 5 V HN 0.901 9.091 8.190 -0.000 0.000 0.474 6 A N 6.744 129.564 122.820 -0.000 0.000 2.580 6 A HA 0.225 4.545 4.320 -0.000 0.000 0.244 6 A C 0.427 178.011 177.584 -0.000 0.000 1.045 6 A CA 0.648 52.685 52.037 -0.000 0.000 0.761 6 A CB -0.102 18.898 19.000 -0.000 0.000 0.962 6 A HN 0.851 9.001 8.150 -0.000 0.000 0.512 7 K N 1.344 121.744 120.400 -0.000 0.000 2.433 7 K HA 0.764 5.084 4.320 -0.000 0.000 0.252 7 K C -0.985 175.615 176.600 -0.000 0.000 1.015 7 K CA -1.052 55.235 56.287 -0.000 0.000 0.860 7 K CB 1.818 34.318 32.500 -0.000 0.000 1.359 7 K HN 0.505 8.755 8.250 -0.000 0.000 0.452 8 R N 0.469 120.969 120.500 -0.000 0.000 2.510 8 R HA 0.498 4.838 4.340 -0.000 0.000 0.294 8 R C -1.371 174.929 176.300 -0.000 0.000 1.056 8 R CA -0.263 55.837 56.100 -0.000 0.000 0.918 8 R CB 1.811 32.111 30.300 -0.000 0.000 1.187 8 R HN 0.830 9.100 8.270 -0.000 0.000 0.437 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486