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 1uxs_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRRWRRLTV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.264 176.300 -0.061 0.000 0.893 1 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 1 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 2 R N 0.629 121.068 120.500 -0.101 0.000 2.583 2 R HA 0.370 4.710 4.340 0.000 0.000 0.268 2 R C -0.215 176.008 176.300 -0.128 0.000 1.101 2 R CA -0.646 55.380 56.100 -0.123 0.000 1.180 2 R CB 0.570 30.759 30.300 -0.184 0.000 1.128 2 R HN 0.713 nan 8.270 nan 0.000 0.568 3 R N -0.577 119.864 120.500 -0.099 0.000 2.668 3 R HA 0.339 4.679 4.340 0.000 0.000 0.279 3 R C -1.356 174.901 176.300 -0.072 0.000 0.976 3 R CA -0.778 55.296 56.100 -0.043 0.000 0.978 3 R CB 0.544 30.868 30.300 0.041 0.000 1.133 3 R HN 0.412 nan 8.270 nan 0.000 0.484 4 W N 1.325 122.625 121.300 -0.000 0.000 2.266 4 W HA 0.307 4.968 4.660 -0.000 0.000 0.317 4 W C 0.646 177.165 176.519 -0.000 0.000 1.310 4 W CA -0.358 56.987 57.345 -0.000 0.000 1.207 4 W CB 0.586 30.046 29.460 -0.000 0.000 1.199 4 W HN 0.434 nan 8.180 nan 0.000 0.544 5 R N 3.509 124.136 120.500 0.213 0.000 2.234 5 R HA 0.248 4.588 4.340 0.000 0.000 0.324 5 R C 1.086 177.475 176.300 0.148 0.000 1.054 5 R CA -0.131 56.052 56.100 0.139 0.000 0.912 5 R CB 0.488 30.839 30.300 0.085 0.000 1.030 5 R HN 0.586 nan 8.270 nan 0.000 0.455 6 R N 3.316 123.878 120.500 0.102 0.000 2.221 6 R HA 0.203 4.543 4.340 0.000 0.000 0.195 6 R C -0.008 176.316 176.300 0.040 0.000 0.956 6 R CA -0.048 56.093 56.100 0.067 0.000 1.064 6 R CB 0.409 30.734 30.300 0.042 0.000 1.049 6 R HN 0.364 nan 8.270 nan 0.000 0.534 7 L N 2.763 124.008 121.223 0.037 0.000 2.307 7 L HA 0.255 4.595 4.340 0.000 0.000 0.284 7 L C 0.409 177.294 176.870 0.026 0.000 1.023 7 L CA -0.005 54.850 54.840 0.025 0.000 0.810 7 L CB 1.742 43.813 42.059 0.020 0.000 1.231 7 L HN 0.173 nan 8.230 nan 0.000 0.423 8 T N 0.462 115.029 114.554 0.020 0.000 2.828 8 T HA 0.411 4.761 4.350 0.000 0.000 0.290 8 T C 0.741 175.450 174.700 0.015 0.000 1.019 8 T CA -0.734 61.377 62.100 0.018 0.000 1.031 8 T CB 1.375 70.252 68.868 0.016 0.000 1.001 8 T HN 0.414 nan 8.240 nan 0.000 0.531 9 V N 0.000 119.922 119.914 0.013 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.306 62.300 0.011 0.000 1.235 9 V CB 0.000 31.829 31.823 0.010 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556