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_Q 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 3.605 119.305 115.700 -0.000 0.000 2.488 3 S HA 0.512 4.982 4.470 -0.000 0.000 0.278 3 S C 0.158 174.758 174.600 -0.000 0.000 1.259 3 S CA -0.402 57.798 58.200 -0.000 0.000 1.061 3 S CB 0.136 63.336 63.200 -0.000 0.000 0.910 3 S HN 0.604 8.914 8.310 -0.000 0.000 0.491 4 R N 1.741 122.241 120.500 -0.000 0.000 2.738 4 R HA 0.468 4.808 4.340 -0.000 0.000 0.275 4 R C -0.413 175.887 176.300 -0.000 0.000 1.121 4 R CA -0.666 55.434 56.100 -0.000 0.000 1.207 4 R CB 0.140 30.440 30.300 -0.000 0.000 1.141 4 R HN 0.326 8.596 8.270 -0.000 0.000 0.571 5 V N 0.872 120.786 119.914 -0.000 0.000 2.472 5 V HA 0.397 4.517 4.120 -0.000 0.000 0.290 5 V C 0.085 176.179 176.094 -0.000 0.000 1.037 5 V CA -0.894 61.407 62.300 -0.000 0.000 0.908 5 V CB 1.526 33.349 31.823 -0.000 0.000 0.985 5 V HN 0.898 9.088 8.190 -0.000 0.000 0.454 6 A N 5.886 128.706 122.820 -0.000 0.000 2.476 6 A HA 0.389 4.709 4.320 -0.000 0.000 0.275 6 A C 0.204 177.788 177.584 -0.000 0.000 1.133 6 A CA 0.161 52.198 52.037 -0.000 0.000 0.797 6 A CB -0.350 18.650 19.000 -0.000 0.000 1.081 6 A HN 0.834 8.984 8.150 -0.000 0.000 0.510 7 K N 1.591 121.991 120.400 -0.000 0.000 2.350 7 K HA 0.745 5.065 4.320 -0.000 0.000 0.241 7 K C -0.836 175.764 176.600 -0.000 0.000 0.994 7 K CA -0.993 55.294 56.287 -0.000 0.000 0.839 7 K CB 1.922 34.422 32.500 -0.000 0.000 1.244 7 K HN 0.521 8.771 8.250 -0.000 0.000 0.443 8 R N 0.521 121.021 120.500 -0.000 0.000 2.514 8 R HA 0.522 4.862 4.340 -0.000 0.000 0.296 8 R C -1.410 174.890 176.300 -0.000 0.000 1.012 8 R CA -0.274 55.826 56.100 -0.000 0.000 0.897 8 R CB 1.900 32.200 30.300 -0.000 0.000 1.184 8 R HN 0.835 9.105 8.270 -0.000 0.000 0.440 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