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 3ols_1_C DATA FIRST_RESID 1 DATA SEQUENCE RHKILHRLLQ 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 0.000 175.942 176.300 -0.597 0.000 0.893 1 R CA 0.000 55.872 56.100 -0.380 0.000 0.921 1 R CB 0.000 30.021 30.300 -0.464 0.000 0.687 2 H N 1.163 120.098 119.070 -0.226 0.000 2.490 2 H HA 0.316 4.872 4.556 0.000 0.000 0.285 2 H C 1.306 176.455 175.328 -0.299 0.000 1.127 2 H CA 0.553 56.393 56.048 -0.346 0.000 0.993 2 H CB 1.207 30.577 29.762 -0.652 0.000 1.653 2 H HN 0.388 nan 8.280 nan 0.000 0.557 3 K N 1.242 121.577 120.400 -0.108 0.000 2.071 3 K HA -0.221 4.099 4.320 -0.000 0.000 0.217 3 K C 1.611 178.215 176.600 0.007 0.000 1.054 3 K CA 2.348 58.618 56.287 -0.027 0.000 0.937 3 K CB -1.117 31.365 32.500 -0.029 0.000 0.719 3 K HN 0.518 nan 8.250 nan 0.000 0.454 4 I N -0.360 120.207 120.570 -0.004 0.000 2.480 4 I HA -0.024 4.146 4.170 -0.000 0.000 0.251 4 I C 2.654 178.788 176.117 0.029 0.000 1.124 4 I CA 0.480 61.790 61.300 0.015 0.000 1.444 4 I CB -0.166 37.839 38.000 0.007 0.000 1.098 4 I HN 0.266 nan 8.210 nan 0.000 0.428 5 L N 1.041 122.274 121.223 0.016 0.000 1.970 5 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 5 L C 2.693 179.616 176.870 0.088 0.000 1.071 5 L CA 2.130 56.986 54.840 0.027 0.000 0.751 5 L CB -0.690 41.369 42.059 0.000 0.000 0.889 5 L HN 0.333 nan 8.230 nan 0.000 0.432 6 H N -0.991 118.112 119.070 0.055 0.000 2.325 6 H HA -0.301 4.255 4.556 -0.000 0.000 0.293 6 H C 2.442 177.783 175.328 0.023 0.000 1.106 6 H CA 1.798 57.867 56.048 0.034 0.000 1.247 6 H CB -0.061 29.732 29.762 0.051 0.000 1.359 6 H HN 0.293 nan 8.280 nan 0.000 0.488 7 R N 0.963 121.557 120.500 0.157 0.000 2.122 7 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 7 R C 2.298 178.636 176.300 0.063 0.000 1.129 7 R CA 1.929 58.081 56.100 0.086 0.000 0.925 7 R CB -0.369 29.967 30.300 0.060 0.000 0.850 7 R HN 0.279 nan 8.270 nan 0.000 0.431 8 L N 0.674 121.930 121.223 0.055 0.000 2.191 8 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 8 L C 2.438 179.330 176.870 0.036 0.000 1.103 8 L CA 0.782 55.644 54.840 0.038 0.000 0.769 8 L CB -0.281 41.796 42.059 0.030 0.000 0.908 8 L HN 0.304 nan 8.230 nan 0.000 0.438 9 L N -1.055 120.199 121.223 0.051 0.000 2.093 9 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 9 L C 1.340 178.224 176.870 0.024 0.000 1.085 9 L CA 0.942 55.806 54.840 0.039 0.000 0.755 9 L CB -0.147 41.946 42.059 0.056 0.000 0.904 9 L HN 0.365 nan 8.230 nan 0.000 0.435 10 Q N 0.000 119.816 119.800 0.027 0.000 2.315 10 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 10 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 10 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 10 Q HN 0.000 nan 8.270 nan 0.000 0.481