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 2k20_1_B DATA FIRST_RESID 3 DATA SEQUENCE DEDQHSQITK V 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 3 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 3 D C 0.000 176.300 176.300 -0.000 0.000 2.045 3 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 3 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 4 E N -0.343 119.856 120.200 -0.002 0.000 2.351 4 E HA 0.121 4.477 4.350 0.010 0.000 0.255 4 E C -0.990 175.608 176.600 -0.004 0.000 1.188 4 E CA -0.454 55.948 56.400 0.003 0.000 0.940 4 E CB 1.516 31.219 29.700 0.004 0.000 1.094 4 E HN -0.428 7.930 8.360 -0.004 0.000 0.474 5 D N -0.305 120.100 120.400 0.008 0.000 2.370 5 D HA -0.051 4.580 4.640 -0.014 0.000 0.230 5 D C -0.843 175.408 176.300 -0.080 0.000 1.143 5 D CA 0.025 54.023 54.000 -0.003 0.000 0.834 5 D CB 0.480 41.312 40.800 0.054 0.000 0.944 5 D HN 0.300 8.685 8.370 0.026 0.000 0.504 6 Q N -2.491 117.256 119.800 -0.088 0.000 2.480 6 Q HA -0.357 4.098 4.340 -0.098 -0.174 0.265 6 Q C -1.340 174.500 176.000 -0.267 0.000 1.072 6 Q CA 1.264 56.966 55.803 -0.168 0.000 1.018 6 Q CB -1.421 27.183 28.738 -0.224 0.000 1.433 6 Q HN -0.036 8.166 8.270 -0.044 0.041 0.513 7 H N -4.264 114.806 119.070 -0.000 0.000 2.750 7 H HA 0.317 4.873 4.556 -0.000 0.000 0.239 7 H C -0.735 174.593 175.328 -0.000 0.000 1.210 7 H CA -0.585 55.463 56.048 -0.000 0.000 0.936 7 H CB 0.651 30.413 29.762 -0.000 0.000 2.074 7 H HN 0.008 8.286 8.280 0.044 0.028 0.622 8 S N 0.469 116.228 115.700 0.098 0.000 2.618 8 S HA -0.125 4.380 4.470 0.058 0.000 0.254 8 S C -0.953 173.678 174.600 0.053 0.000 1.284 8 S CA 1.833 60.069 58.200 0.060 0.000 0.975 8 S CB 0.257 63.477 63.200 0.033 0.000 1.022 8 S HN -0.187 8.161 8.310 0.064 0.000 0.571 9 Q N -1.938 117.882 119.800 0.033 0.000 2.805 9 Q HA 0.106 4.462 4.340 0.026 0.000 0.257 9 Q C -1.915 174.095 176.000 0.016 0.000 0.977 9 Q CA -0.316 55.502 55.803 0.025 0.000 0.901 9 Q CB 0.867 29.618 28.738 0.022 0.000 1.778 9 Q HN -0.005 8.282 8.270 0.027 0.000 0.441 10 I N 0.611 121.189 120.570 0.013 0.000 2.707 10 I HA 0.332 4.508 4.170 0.009 0.000 0.309 10 I C -0.420 175.701 176.117 0.007 0.000 1.001 10 I CA -0.580 60.726 61.300 0.009 0.000 1.129 10 I CB 0.556 38.561 38.000 0.008 0.000 1.308 10 I HN 0.050 8.268 8.210 0.014 0.000 0.466 11 T N 4.229 118.787 114.554 0.006 0.000 2.949 11 T HA 0.100 4.453 4.350 0.004 0.000 0.300 11 T C -0.858 173.844 174.700 0.003 0.000 0.988 11 T CA -0.417 61.685 62.100 0.004 0.000 0.993 11 T CB 1.393 70.263 68.868 0.004 0.000 0.984 11 T HN 0.034 8.278 8.240 0.006 0.000 0.442 12 K N 6.628 127.030 120.400 0.003 0.000 2.402 12 K HA 0.063 4.385 4.320 0.003 0.000 0.285 12 K C -0.545 176.056 176.600 0.002 0.000 1.054 12 K CA 0.618 56.906 56.287 0.003 0.000 1.001 12 K CB -0.083 32.418 32.500 0.002 0.000 0.946 12 K HN 0.274 8.526 8.250 0.003 0.000 0.473 13 V N 0.000 119.915 119.914 0.002 0.000 0.000 13 V HA 0.000 4.121 4.120 0.001 0.000 0.000 13 V CA 0.000 62.301 62.300 0.002 0.000 0.000 13 V CB 0.000 31.824 31.823 0.002 0.000 0.000 13 V HN 0.000 8.191 8.190 0.002 0.000 0.000