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 1s9y_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQS 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 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 L N 3.729 124.938 121.223 -0.023 0.000 2.483 2 L HA 0.270 4.610 4.340 -0.000 0.000 0.277 2 L C 0.656 177.492 176.870 -0.057 0.000 1.248 2 L CA -0.330 54.489 54.840 -0.035 0.000 0.825 2 L CB 0.122 42.169 42.059 -0.021 0.000 1.096 2 L HN 0.620 nan 8.230 nan 0.000 0.512 3 L N 1.202 122.369 121.223 -0.093 0.000 2.461 3 L HA -0.050 4.290 4.340 -0.000 0.000 0.272 3 L C 1.333 178.129 176.870 -0.123 0.000 1.197 3 L CA 0.316 55.054 54.840 -0.170 0.000 0.836 3 L CB 0.577 42.486 42.059 -0.250 0.000 1.105 3 L HN 0.722 nan 8.230 nan 0.000 0.477 4 M N 2.614 122.128 119.600 -0.143 0.000 2.279 4 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 4 M C -0.506 175.951 176.300 0.262 0.000 1.062 4 M CA 1.435 56.789 55.300 0.091 0.000 1.099 4 M CB 0.213 32.972 32.600 0.265 0.000 1.394 4 M HN 0.588 nan 8.290 nan 0.000 0.426 5 W N -0.171 121.129 121.300 -0.000 0.000 3.319 5 W HA 0.468 5.128 4.660 -0.000 0.000 0.300 5 W C -2.324 174.195 176.519 -0.000 0.000 1.244 5 W CA -1.926 55.419 57.345 -0.000 0.000 1.193 5 W CB -0.160 29.300 29.460 -0.000 0.000 1.359 5 W HN -0.017 nan 8.180 nan 0.000 0.568 6 I N 1.164 121.804 120.570 0.117 0.000 2.433 6 I HA 0.674 4.844 4.170 -0.000 0.000 0.292 6 I C -0.027 176.234 176.117 0.240 0.000 1.001 6 I CA -0.935 60.386 61.300 0.035 0.000 1.119 6 I CB 1.867 39.869 38.000 0.003 0.000 1.289 6 I HN 0.410 nan 8.210 nan 0.000 0.438 7 T N 4.621 119.314 114.554 0.230 0.000 2.919 7 T HA 0.125 4.475 4.350 -0.000 0.000 0.302 7 T C 0.175 174.946 174.700 0.119 0.000 1.031 7 T CA -0.126 62.110 62.100 0.226 0.000 1.127 7 T CB 0.586 69.580 68.868 0.210 0.000 0.952 7 T HN 0.595 nan 8.240 nan 0.000 0.540 8 Q N 1.775 121.632 119.800 0.095 0.000 2.364 8 Q HA 0.263 4.603 4.340 -0.000 0.000 0.267 8 Q C 0.771 176.799 176.000 0.046 0.000 0.999 8 Q CA -0.395 55.443 55.803 0.059 0.000 0.886 8 Q CB 0.524 29.289 28.738 0.044 0.000 1.243 8 Q HN 0.818 nan 8.270 nan 0.000 0.415 9 S N 0.000 115.721 115.700 0.034 0.000 2.498 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 9 S CA 0.000 58.216 58.200 0.027 0.000 1.107 9 S CB 0.000 63.212 63.200 0.020 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517