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 2f54_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 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 L N 3.234 124.452 121.223 -0.009 0.000 2.483 2 L HA 0.327 4.667 4.340 -0.000 0.000 0.277 2 L C 0.539 177.406 176.870 -0.005 0.000 1.248 2 L CA 0.135 54.969 54.840 -0.009 0.000 0.825 2 L CB 0.078 42.126 42.059 -0.019 0.000 1.096 2 L HN 0.731 nan 8.230 nan 0.000 0.512 3 L N 1.618 122.844 121.223 0.004 0.000 2.426 3 L HA 0.091 4.431 4.340 -0.000 0.000 0.271 3 L C 0.958 177.822 176.870 -0.009 0.000 1.169 3 L CA 0.660 55.512 54.840 0.021 0.000 0.836 3 L CB 0.468 42.550 42.059 0.037 0.000 1.112 3 L HN 0.748 nan 8.230 nan 0.000 0.465 4 M N 3.215 122.807 119.600 -0.012 0.000 2.299 4 M HA 0.142 4.622 4.480 -0.000 0.000 0.264 4 M C -0.495 175.648 176.300 -0.263 0.000 1.095 4 M CA 0.788 55.981 55.300 -0.177 0.000 1.165 4 M CB 0.264 32.707 32.600 -0.261 0.000 1.349 4 M HN 0.558 nan 8.290 nan 0.000 0.446 5 W N 2.951 124.251 121.300 -0.000 0.000 2.349 5 W HA 0.447 5.107 4.660 -0.000 0.000 0.309 5 W C -0.724 175.795 176.519 -0.000 0.000 1.083 5 W CA -0.899 56.446 57.345 -0.000 0.000 1.224 5 W CB 0.668 30.128 29.460 -0.000 0.000 1.256 5 W HN -0.016 nan 8.180 nan 0.000 0.461 6 I N 1.007 121.693 120.570 0.194 0.000 2.466 6 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 6 I C -0.299 175.885 176.117 0.111 0.000 1.026 6 I CA -1.007 60.363 61.300 0.117 0.000 1.078 6 I CB 0.658 38.693 38.000 0.058 0.000 1.249 6 I HN 0.154 nan 8.210 nan 0.000 0.429 7 T N 5.731 120.337 114.554 0.088 0.000 2.845 7 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 7 T C 0.333 175.060 174.700 0.046 0.000 0.980 7 T CA -0.326 61.815 62.100 0.068 0.000 1.071 7 T CB 1.050 69.948 68.868 0.051 0.000 0.941 7 T HN 0.525 nan 8.240 nan 0.000 0.487 8 Q N 1.247 121.072 119.800 0.041 0.000 2.364 8 Q HA 0.247 4.587 4.340 -0.000 0.000 0.267 8 Q C 0.905 176.919 176.000 0.023 0.000 0.999 8 Q CA -0.596 55.224 55.803 0.029 0.000 0.886 8 Q CB 0.322 29.076 28.738 0.027 0.000 1.243 8 Q HN 0.896 nan 8.270 nan 0.000 0.415 9 C N 0.000 119.311 119.300 0.018 0.000 2.653 9 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 9 C CA 0.000 59.027 59.018 0.015 0.000 1.963 9 C CB 0.000 27.747 27.740 0.012 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568