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 2qns_1_C DATA FIRST_RESID 9 DATA SEQUENCE WSRWTLAL 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 9 W HA 0.000 nan 4.660 nan 0.000 0.303 9 W C 0.000 176.570 176.519 0.085 0.000 1.175 9 W CA 0.000 57.373 57.345 0.046 0.000 1.226 9 W CB 0.000 29.495 29.460 0.059 0.000 1.126 10 S N 1.312 117.161 115.700 0.248 0.000 4.059 10 S HA -0.104 4.370 4.470 0.007 0.000 0.616 10 S C 0.023 174.727 174.600 0.172 0.000 0.646 10 S CA 1.040 59.315 58.200 0.124 0.000 1.296 10 S CB -1.401 61.864 63.200 0.109 0.000 0.707 10 S HN 0.510 nan 8.310 nan 0.000 0.797 11 R N 0.889 121.454 120.500 0.109 0.000 2.113 11 R HA -0.024 4.320 4.340 0.007 0.000 0.031 11 R C 1.371 177.657 176.300 -0.023 0.000 0.819 11 R CA 0.270 56.418 56.100 0.081 0.000 3.350 11 R CB -1.231 29.180 30.300 0.185 0.000 0.923 11 R HN 0.580 nan 8.270 nan 0.000 0.559 12 W N 3.036 124.360 121.300 0.040 0.000 2.045 12 W HA -0.346 4.315 4.660 0.002 0.000 0.327 12 W C 1.736 178.270 176.519 0.026 0.000 1.416 12 W CA 1.598 58.962 57.345 0.030 0.000 1.578 12 W CB -0.725 28.747 29.460 0.021 0.000 1.053 12 W HN 0.364 nan 8.180 nan 0.000 0.512 13 T N -1.598 113.084 114.554 0.213 0.000 4.042 13 T HA 0.170 4.524 4.350 0.007 0.000 0.252 13 T C 1.170 175.925 174.700 0.092 0.000 0.951 13 T CA 0.806 62.986 62.100 0.132 0.000 1.528 13 T CB -0.260 68.655 68.868 0.079 0.000 2.404 13 T HN 0.047 nan 8.240 nan 0.000 0.398 14 L N -1.485 119.771 121.223 0.056 0.000 5.308 14 L HA -0.240 4.104 4.340 0.007 0.000 0.421 14 L C 1.546 178.443 176.870 0.045 0.000 0.927 14 L CA 1.992 56.859 54.840 0.044 0.000 1.529 14 L CB -1.809 40.277 42.059 0.046 0.000 1.599 14 L HN 0.634 nan 8.230 nan 0.000 0.629 15 A N -0.510 122.345 122.820 0.058 0.000 2.028 15 A HA 0.362 4.687 4.320 0.007 0.000 0.213 15 A C 1.239 178.847 177.584 0.041 0.000 1.486 15 A CA 0.770 52.839 52.037 0.053 0.000 0.597 15 A CB -0.543 18.497 19.000 0.067 0.000 1.089 15 A HN 0.325 nan 8.150 nan 0.000 0.489 16 L N 0.000 121.249 121.223 0.043 0.000 2.949 16 L HA 0.000 4.344 4.340 0.007 0.000 0.249 16 L CA 0.000 54.860 54.840 0.034 0.000 0.813 16 L CB 0.000 42.079 42.059 0.033 0.000 0.961 16 L HN 0.000 nan 8.230 nan 0.000 0.502