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 3h44_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASLAXXXXXX XXXXXKRSRQ V 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 0.382 116.082 115.700 -0.000 0.000 2.576 2 S HA 0.457 4.927 4.470 -0.000 0.000 0.276 2 S C 0.340 174.940 174.600 -0.000 0.000 1.339 2 S CA -0.245 57.955 58.200 -0.000 0.000 1.039 2 S CB 0.132 63.332 63.200 -0.000 0.000 0.902 2 S HN 1.215 9.525 8.310 -0.000 0.000 0.516 3 L N 4.178 125.401 121.223 -0.000 0.000 2.456 3 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 3 L C 0.463 177.333 176.870 -0.000 0.000 1.189 3 L CA 0.072 54.912 54.840 -0.000 0.000 0.846 3 L CB 0.423 42.482 42.059 -0.000 0.000 1.111 3 L HN 0.764 8.994 8.230 -0.000 0.000 0.475 17 R N 1.471 121.971 120.500 -0.000 0.000 2.912 17 R HA 0.499 4.839 4.340 -0.000 0.000 0.278 17 R C -1.133 175.167 176.300 -0.000 0.000 1.533 17 R CA -0.210 55.889 56.100 -0.000 0.000 1.061 17 R CB 1.106 31.406 30.300 -0.000 0.000 1.313 17 R HN -0.121 8.149 8.270 -0.000 0.000 0.443 18 S N 2.786 118.486 115.700 -0.000 0.000 2.533 18 S HA 0.215 4.685 4.470 -0.000 0.000 0.282 18 S C 0.027 174.627 174.600 -0.000 0.000 1.304 18 S CA -0.239 57.961 58.200 -0.000 0.000 1.063 18 S CB 1.025 64.225 63.200 -0.000 0.000 0.881 18 S HN 0.541 8.851 8.310 -0.000 0.000 0.493 19 R N 1.102 121.602 120.500 -0.000 0.000 3.315 19 R HA 0.479 4.819 4.340 -0.000 0.000 0.239 19 R C -1.030 175.270 176.300 -0.000 0.000 1.532 19 R CA -0.685 55.415 56.100 -0.000 0.000 1.033 19 R CB 0.913 31.213 30.300 -0.000 0.000 1.586 19 R HN 0.821 9.091 8.270 -0.000 0.000 0.512 20 Q N -0.686 119.114 119.800 -0.000 0.000 2.707 20 Q HA 0.581 4.921 4.340 -0.000 0.000 0.307 20 Q C -0.157 175.843 176.000 -0.000 0.000 0.934 20 Q CA -0.535 55.268 55.803 -0.000 0.000 0.753 20 Q CB 0.927 29.665 28.738 -0.000 0.000 1.478 20 Q HN 0.553 8.823 8.270 -0.000 0.000 0.458 21 V N 0.000 119.914 119.914 -0.000 0.000 2.409 21 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 21 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 21 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 21 V HN 0.000 8.190 8.190 -0.000 0.000 0.556