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 2f53_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQC 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 3.346 124.567 121.223 -0.004 0.000 2.482 2 L HA 0.262 4.602 4.340 0.001 0.000 0.273 2 L C 0.618 177.488 176.870 0.000 0.000 1.228 2 L CA -0.515 54.322 54.840 -0.005 0.000 0.827 2 L CB 0.187 42.235 42.059 -0.017 0.000 1.099 2 L HN 0.703 nan 8.230 nan 0.000 0.494 3 L N 1.784 123.010 121.223 0.006 0.000 2.456 3 L HA 0.006 4.347 4.340 0.001 0.000 0.272 3 L C 0.728 177.595 176.870 -0.004 0.000 1.189 3 L CA 0.816 55.669 54.840 0.023 0.000 0.846 3 L CB 0.813 42.890 42.059 0.031 0.000 1.111 3 L HN 0.688 nan 8.230 nan 0.000 0.475 4 M N 3.306 122.910 119.600 0.007 0.000 2.384 4 M HA 0.153 4.634 4.480 0.001 0.000 0.258 4 M C -0.390 175.773 176.300 -0.227 0.000 1.130 4 M CA 0.519 55.740 55.300 -0.131 0.000 1.187 4 M CB 0.236 32.746 32.600 -0.149 0.000 1.307 4 M HN 0.537 nan 8.290 nan 0.000 0.468 5 W N 1.925 123.225 121.300 -0.000 0.000 2.358 5 W HA 0.489 5.149 4.660 -0.000 0.000 0.307 5 W C -0.615 175.904 176.519 -0.000 0.000 1.203 5 W CA -0.287 57.058 57.345 -0.000 0.000 1.279 5 W CB 0.419 29.879 29.460 -0.000 0.000 1.264 5 W HN 0.101 nan 8.180 nan 0.000 0.474 6 I N 3.261 123.928 120.570 0.161 0.000 2.498 6 I HA 0.447 4.618 4.170 0.001 0.000 0.290 6 I C -0.521 175.655 176.117 0.099 0.000 1.032 6 I CA -0.443 60.916 61.300 0.099 0.000 1.073 6 I CB 1.701 39.722 38.000 0.035 0.000 1.251 6 I HN 0.138 nan 8.210 nan 0.000 0.426 7 T N 6.260 120.863 114.554 0.081 0.000 2.794 7 T HA 0.323 4.673 4.350 0.001 0.000 0.280 7 T C -0.379 174.347 174.700 0.043 0.000 0.987 7 T CA -0.392 61.748 62.100 0.067 0.000 0.993 7 T CB 1.283 70.188 68.868 0.061 0.000 0.939 7 T HN 0.558 nan 8.240 nan 0.000 0.449 8 Q N 1.222 121.045 119.800 0.038 0.000 2.395 8 Q HA 0.217 4.558 4.340 0.001 0.000 0.271 8 Q C 0.955 176.968 176.000 0.022 0.000 1.026 8 Q CA -0.473 55.346 55.803 0.026 0.000 0.900 8 Q CB 0.302 29.054 28.738 0.024 0.000 1.266 8 Q HN 0.905 nan 8.270 nan 0.000 0.430 9 C N 0.000 119.310 119.300 0.017 0.000 2.653 9 C HA 0.000 4.460 4.460 0.001 0.000 0.325 9 C CA 0.000 59.026 59.018 0.014 0.000 1.963 9 C CB 0.000 27.747 27.740 0.011 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568