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 1uxw_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 0.000 176.328 176.300 0.047 0.000 0.893 1 R CA 0.000 56.123 56.100 0.038 0.000 0.921 1 R CB 0.000 30.325 30.300 0.041 0.000 0.687 2 R N 1.094 121.628 120.500 0.058 0.000 2.679 2 R HA 0.226 4.559 4.340 -0.013 0.000 0.269 2 R C 0.041 176.395 176.300 0.089 0.000 1.076 2 R CA -0.613 55.523 56.100 0.060 0.000 1.160 2 R CB 0.520 30.852 30.300 0.053 0.000 1.054 2 R HN 0.480 nan 8.270 nan 0.000 0.507 3 R N 1.561 122.106 120.500 0.075 0.000 2.389 3 R HA -0.074 4.259 4.340 -0.013 0.000 0.295 3 R C 0.682 177.064 176.300 0.135 0.000 1.075 3 R CA -0.141 56.019 56.100 0.100 0.000 1.005 3 R CB 0.455 30.791 30.300 0.059 0.000 0.987 3 R HN 0.738 nan 8.270 nan 0.000 0.452 4 W N 5.727 127.027 121.300 -0.000 0.000 2.407 4 W HA -0.034 4.626 4.660 -0.000 0.000 0.305 4 W C -0.143 176.376 176.519 -0.000 0.000 1.196 4 W CA 0.735 58.080 57.345 -0.000 0.000 1.311 4 W CB 0.167 29.627 29.460 -0.000 0.000 1.135 4 W HN 0.502 nan 8.180 nan 0.000 0.514 5 R N 1.859 122.381 120.500 0.037 0.000 2.590 5 R HA 0.117 4.450 4.340 -0.013 0.000 0.274 5 R C 0.330 176.544 176.300 -0.144 0.000 1.061 5 R CA -0.088 55.971 56.100 -0.069 0.000 1.081 5 R CB 0.609 30.951 30.300 0.069 0.000 0.984 5 R HN -0.007 nan 8.270 nan 0.000 0.448 6 R N 1.325 121.720 120.500 -0.175 0.000 2.615 6 R HA 0.354 4.686 4.340 -0.013 0.000 0.270 6 R C -0.596 175.660 176.300 -0.073 0.000 1.081 6 R CA -0.579 55.438 56.100 -0.139 0.000 1.154 6 R CB 0.441 30.653 30.300 -0.147 0.000 1.063 6 R HN 0.234 nan 8.270 nan 0.000 0.519 7 L N 0.392 121.578 121.223 -0.062 0.000 2.493 7 L HA 0.351 4.683 4.340 -0.013 0.000 0.265 7 L C -1.047 175.801 176.870 -0.036 0.000 0.954 7 L CA -0.049 54.768 54.840 -0.038 0.000 0.844 7 L CB 2.380 44.422 42.059 -0.029 0.000 1.302 7 L HN 0.833 nan 8.230 nan 0.000 0.405 8 T N 1.610 116.147 114.554 -0.028 0.000 2.887 8 T HA 0.743 5.085 4.350 -0.013 0.000 0.288 8 T C 0.247 174.936 174.700 -0.017 0.000 1.021 8 T CA -0.343 61.742 62.100 -0.024 0.000 1.000 8 T CB 1.548 70.401 68.868 -0.024 0.000 1.034 8 T HN 0.778 nan 8.240 nan 0.000 0.467 9 V N 0.000 119.905 119.914 -0.016 0.000 2.409 9 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 9 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 9 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556