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 2gsi_1_X DATA FIRST_RESID 1 DATA SEQUENCE TKHPKKGVEK Y 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.504 174.700 -0.327 0.000 1.109 1 T CA 0.000 61.993 62.100 -0.179 0.000 1.349 1 T CB 0.000 68.774 68.868 -0.157 0.000 0.612 2 K N 2.289 122.508 120.400 -0.302 0.000 2.221 2 K HA 0.764 5.084 4.320 0.000 0.000 0.258 2 K C -0.319 176.138 176.600 -0.239 0.000 0.944 2 K CA -0.867 55.280 56.287 -0.234 0.000 0.823 2 K CB 0.968 33.431 32.500 -0.062 0.000 1.113 2 K HN 0.489 nan 8.250 nan 0.000 0.431 3 H N 0.400 119.501 119.070 0.051 0.000 2.995 3 H HA 0.557 5.114 4.556 0.000 0.000 0.305 3 H C -2.080 173.166 175.328 -0.135 0.000 1.510 3 H CA -1.916 54.129 56.048 -0.005 0.000 1.376 3 H CB 0.659 30.412 29.762 -0.014 0.000 1.918 3 H HN 0.508 nan 8.280 nan 0.000 0.709 4 P HA 0.292 nan 4.420 nan 0.000 0.289 4 P C -0.601 176.647 177.300 -0.086 0.000 1.293 4 P CA -0.910 62.083 63.100 -0.177 0.000 0.897 4 P CB 1.604 33.089 31.700 -0.360 0.000 1.166 5 K N 1.766 122.128 120.400 -0.065 0.000 2.412 5 K HA 0.033 4.353 4.320 0.000 0.000 0.284 5 K C 0.310 176.879 176.600 -0.052 0.000 1.046 5 K CA -0.223 56.039 56.287 -0.042 0.000 0.999 5 K CB 0.201 32.683 32.500 -0.029 0.000 0.941 5 K HN 0.347 nan 8.250 nan 0.000 0.474 6 K N 2.698 123.070 120.400 -0.047 0.000 2.405 6 K HA -0.158 4.162 4.320 0.000 0.000 0.273 6 K C 0.583 177.160 176.600 -0.039 0.000 1.116 6 K CA 1.333 57.591 56.287 -0.048 0.000 1.155 6 K CB -0.251 32.225 32.500 -0.041 0.000 0.858 6 K HN 0.941 nan 8.250 nan 0.000 0.477 7 G N 1.992 110.767 108.800 -0.041 0.000 2.175 7 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 7 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 7 G C 0.375 175.258 174.900 -0.029 0.000 0.982 7 G CA 0.143 45.224 45.100 -0.031 0.000 0.641 7 G HN 0.491 nan 8.290 nan 0.000 0.527 8 V N -0.661 119.232 119.914 -0.036 0.000 3.102 8 V HA 0.319 4.439 4.120 0.000 0.000 0.225 8 V C 1.023 177.092 176.094 -0.041 0.000 1.301 8 V CA 1.218 63.499 62.300 -0.032 0.000 1.308 8 V CB 0.381 32.188 31.823 -0.027 0.000 1.129 8 V HN 0.395 nan 8.190 nan 0.000 0.502 9 E N 0.571 120.735 120.200 -0.060 0.000 2.232 9 E HA 0.670 5.020 4.350 0.000 0.000 0.264 9 E C -1.075 175.458 176.600 -0.112 0.000 0.973 9 E CA -0.616 55.738 56.400 -0.078 0.000 0.849 9 E CB 2.272 31.918 29.700 -0.089 0.000 1.198 9 E HN 0.198 nan 8.360 nan 0.000 0.407 10 K N 0.652 120.986 120.400 -0.111 0.000 2.512 10 K HA 0.326 4.646 4.320 0.000 0.000 0.263 10 K C -1.210 175.329 176.600 -0.102 0.000 0.966 10 K CA -0.735 55.478 56.287 -0.122 0.000 0.851 10 K CB 1.358 33.838 32.500 -0.034 0.000 1.395 10 K HN 0.304 nan 8.250 nan 0.000 0.440 11 Y N 0.000 120.311 120.300 0.019 0.000 0.000 11 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 11 Y CA 0.000 58.111 58.100 0.019 0.000 0.000 11 Y CB 0.000 38.474 38.460 0.023 0.000 0.000 11 Y HN 0.000 nan 8.280 nan 0.000 0.000