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 2pv2_1_E DATA FIRST_RESID 1 DATA SEQUENCE NFTLKFWDIF RK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.545 175.510 0.059 0.000 1.280 1 N CA 0.000 53.011 53.050 -0.064 0.000 0.885 1 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 2 F N 0.931 120.942 119.950 0.102 0.000 2.765 2 F HA 0.298 4.825 4.527 -0.001 0.000 0.302 2 F C 1.462 177.409 175.800 0.245 0.000 1.111 2 F CA -0.249 57.830 58.000 0.131 0.000 1.359 2 F CB -0.017 39.091 39.000 0.179 0.000 1.097 2 F HN 0.246 nan 8.300 nan 0.000 0.577 3 T N 2.250 117.110 114.554 0.511 0.000 2.607 3 T HA -0.195 4.154 4.350 -0.000 0.000 0.267 3 T C 1.927 176.883 174.700 0.427 0.000 1.049 3 T CA 2.010 64.380 62.100 0.450 0.000 1.162 3 T CB -0.369 68.641 68.868 0.237 0.000 0.863 3 T HN 0.397 nan 8.240 nan 0.000 0.424 4 L N 0.014 121.439 121.223 0.336 0.000 2.270 4 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 4 L C 2.572 179.601 176.870 0.265 0.000 1.104 4 L CA 0.822 55.867 54.840 0.341 0.000 0.804 4 L CB -0.369 41.834 42.059 0.240 0.000 0.937 4 L HN 0.212 nan 8.230 nan 0.000 0.450 5 K N -0.086 120.426 120.400 0.187 0.000 2.097 5 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 5 K C 2.033 178.638 176.600 0.008 0.000 1.049 5 K CA 1.439 57.747 56.287 0.035 0.000 0.933 5 K CB -0.135 32.326 32.500 -0.065 0.000 0.717 5 K HN 0.085 nan 8.250 nan 0.000 0.442 6 F N -0.379 119.677 119.950 0.176 0.000 2.163 6 F HA -0.163 4.365 4.527 0.001 0.000 0.297 6 F C 2.253 178.265 175.800 0.353 0.000 1.094 6 F CA 0.771 58.874 58.000 0.171 0.000 1.290 6 F CB -0.504 38.581 39.000 0.141 0.000 1.017 6 F HN 0.177 nan 8.300 nan 0.000 0.483 7 W N 1.857 123.384 121.300 0.379 0.000 2.342 7 W HA -0.196 4.464 4.660 -0.001 0.000 0.297 7 W C 1.877 178.545 176.519 0.247 0.000 1.213 7 W CA 1.599 59.155 57.345 0.352 0.000 1.251 7 W CB -0.850 28.744 29.460 0.223 0.000 1.136 7 W HN -0.004 nan 8.180 nan 0.000 0.526 8 D N -0.045 120.481 120.400 0.210 0.000 2.221 8 D HA -0.194 4.446 4.640 -0.000 0.000 0.204 8 D C 2.207 178.478 176.300 -0.048 0.000 0.982 8 D CA 1.663 55.656 54.000 -0.012 0.000 0.857 8 D CB -0.539 40.245 40.800 -0.027 0.000 0.934 8 D HN 0.259 nan 8.370 nan 0.000 0.475 9 I N -0.373 120.142 120.570 -0.091 0.000 2.394 9 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 9 I C 1.421 177.304 176.117 -0.389 0.000 1.136 9 I CA 0.780 61.888 61.300 -0.320 0.000 1.425 9 I CB -0.159 37.514 38.000 -0.545 0.000 1.079 9 I HN -0.088 nan 8.210 nan 0.000 0.425 10 F N 0.288 120.309 119.950 0.118 0.000 2.776 10 F HA 0.183 4.710 4.527 -0.000 0.000 0.300 10 F C 1.444 177.280 175.800 0.060 0.000 1.116 10 F CA -0.212 57.858 58.000 0.116 0.000 1.375 10 F CB -0.316 38.808 39.000 0.207 0.000 1.109 10 F HN -0.156 nan 8.300 nan 0.000 0.585 11 R N 2.938 123.499 120.500 0.102 0.000 2.489 11 R HA 0.197 4.537 4.340 -0.000 0.000 0.287 11 R C -0.041 176.260 176.300 0.002 0.000 1.053 11 R CA 0.090 56.184 56.100 -0.009 0.000 1.036 11 R CB 0.408 30.615 30.300 -0.156 0.000 0.966 11 R HN 0.267 nan 8.270 nan 0.000 0.432 12 K N 0.000 120.407 120.400 0.011 0.000 2.780 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K CA 0.000 56.293 56.287 0.010 0.000 0.838 12 K CB 0.000 32.521 32.500 0.035 0.000 1.064 12 K HN 0.000 nan 8.250 nan 0.000 0.543