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 3d18_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRRWRRLTL 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 0.000 176.329 176.300 0.048 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 0.042 0.000 0.687 2 R N 0.927 121.464 120.500 0.061 0.000 2.679 2 R HA 0.241 4.580 4.340 -0.001 0.000 0.269 2 R C 0.027 176.382 176.300 0.092 0.000 1.076 2 R CA -0.684 55.454 56.100 0.062 0.000 1.160 2 R CB 0.559 30.892 30.300 0.055 0.000 1.054 2 R HN 0.484 nan 8.270 nan 0.000 0.507 3 R N 1.707 122.251 120.500 0.075 0.000 2.442 3 R HA -0.091 4.248 4.340 -0.001 0.000 0.291 3 R C 0.737 177.118 176.300 0.136 0.000 1.069 3 R CA -0.086 56.073 56.100 0.099 0.000 1.022 3 R CB 0.425 30.759 30.300 0.057 0.000 0.976 3 R HN 0.750 nan 8.270 nan 0.000 0.443 4 W N 5.649 126.949 121.300 -0.000 0.000 2.407 4 W HA -0.070 4.590 4.660 -0.000 0.000 0.305 4 W C 0.270 176.789 176.519 -0.000 0.000 1.196 4 W CA 0.702 58.047 57.345 -0.000 0.000 1.311 4 W CB 0.077 29.537 29.460 -0.000 0.000 1.135 4 W HN 0.501 nan 8.180 nan 0.000 0.514 5 R N 2.180 122.686 120.500 0.011 0.000 2.537 5 R HA 0.066 4.406 4.340 -0.001 0.000 0.280 5 R C 0.351 176.556 176.300 -0.158 0.000 1.058 5 R CA -0.103 55.940 56.100 -0.095 0.000 1.057 5 R CB 0.509 30.844 30.300 0.059 0.000 0.973 5 R HN -0.007 nan 8.270 nan 0.000 0.438 6 R N 2.306 122.688 120.500 -0.196 0.000 2.641 6 R HA 0.227 4.567 4.340 -0.001 0.000 0.269 6 R C -0.803 175.449 176.300 -0.081 0.000 1.074 6 R CA -0.238 55.771 56.100 -0.151 0.000 1.133 6 R CB 0.548 30.756 30.300 -0.152 0.000 1.029 6 R HN 0.314 nan 8.270 nan 0.000 0.488 7 L N 0.819 122.002 121.223 -0.067 0.000 2.493 7 L HA 0.339 4.678 4.340 -0.001 0.000 0.265 7 L C -1.038 175.809 176.870 -0.038 0.000 0.954 7 L CA -0.093 54.722 54.840 -0.041 0.000 0.844 7 L CB 2.356 44.397 42.059 -0.031 0.000 1.302 7 L HN 0.790 nan 8.230 nan 0.000 0.405 8 T N 2.305 116.842 114.554 -0.029 0.000 2.887 8 T HA 0.755 5.104 4.350 -0.001 0.000 0.288 8 T C 0.099 174.789 174.700 -0.018 0.000 1.021 8 T CA -0.818 61.267 62.100 -0.025 0.000 1.000 8 T CB 1.263 70.116 68.868 -0.025 0.000 1.034 8 T HN 0.559 nan 8.240 nan 0.000 0.467 9 L N 0.000 121.213 121.223 -0.016 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 9 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 9 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502