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 1uwx_1_P DATA FIRST_RESID 1 DATA SEQUENCE HFVQQTPKSQ PTL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.068 175.328 -0.433 0.000 0.993 1 H CA 0.000 55.858 56.048 -0.317 0.000 1.023 1 H CB 0.000 29.696 29.762 -0.110 0.000 1.292 2 F N 0.589 120.598 119.950 0.099 0.000 2.480 2 F HA 0.512 5.039 4.527 0.000 0.000 0.329 2 F C 0.487 176.285 175.800 -0.003 0.000 1.091 2 F CA -1.200 56.815 58.000 0.025 0.000 0.972 2 F CB 2.377 41.395 39.000 0.031 0.000 1.150 2 F HN 0.515 nan 8.300 nan 0.000 0.467 3 V N 1.370 121.394 119.914 0.183 0.000 2.384 3 V HA 0.566 4.685 4.120 -0.001 0.000 0.287 3 V C -0.882 175.268 176.094 0.093 0.000 1.020 3 V CA -0.461 61.894 62.300 0.092 0.000 0.850 3 V CB 1.396 33.237 31.823 0.029 0.000 0.987 3 V HN 0.907 nan 8.190 nan 0.000 0.436 4 Q N 3.336 123.174 119.800 0.064 0.000 2.337 4 Q HA 0.418 4.757 4.340 -0.001 0.000 0.264 4 Q C 0.216 176.227 176.000 0.019 0.000 1.007 4 Q CA -0.407 55.415 55.803 0.031 0.000 0.727 4 Q CB 2.135 30.878 28.738 0.009 0.000 1.256 4 Q HN 0.922 nan 8.270 nan 0.000 0.467 5 Q N 0.699 120.507 119.800 0.013 0.000 2.331 5 Q HA 0.041 4.381 4.340 -0.001 0.000 0.203 5 Q C 0.352 176.354 176.000 0.005 0.000 0.944 5 Q CA 1.082 56.891 55.803 0.009 0.000 0.892 5 Q CB 0.717 29.460 28.738 0.008 0.000 0.983 5 Q HN 0.679 nan 8.270 nan 0.000 0.482 6 T N -4.037 110.517 114.554 0.001 0.000 2.883 6 T HA 0.306 4.656 4.350 -0.001 0.000 0.296 6 T C -2.506 172.189 174.700 -0.008 0.000 1.117 6 T CA -1.983 60.116 62.100 -0.003 0.000 1.006 6 T CB 1.789 70.655 68.868 -0.003 0.000 1.191 6 T HN -0.311 nan 8.240 nan 0.000 0.508 7 P HA 0.042 nan 4.420 nan 0.000 0.219 7 P C 0.795 178.084 177.300 -0.019 0.000 1.146 7 P CA 0.982 64.074 63.100 -0.013 0.000 0.808 7 P CB 0.097 31.791 31.700 -0.010 0.000 0.779 8 K N -1.654 118.736 120.400 -0.016 0.000 2.358 8 K HA 0.198 4.518 4.320 -0.001 0.000 0.200 8 K C 0.307 176.895 176.600 -0.019 0.000 1.030 8 K CA 0.039 56.315 56.287 -0.018 0.000 1.097 8 K CB 0.329 32.821 32.500 -0.013 0.000 0.862 8 K HN -0.026 nan 8.250 nan 0.000 0.534 9 S N 1.442 117.131 115.700 -0.017 0.000 2.580 9 S HA 0.125 4.595 4.470 -0.001 0.000 0.274 9 S C -0.149 174.435 174.600 -0.027 0.000 1.329 9 S CA -0.521 57.670 58.200 -0.016 0.000 1.036 9 S CB 0.946 64.141 63.200 -0.008 0.000 0.919 9 S HN 0.159 nan 8.310 nan 0.000 0.515 10 Q N 1.887 121.672 119.800 -0.025 0.000 2.313 10 Q HA 0.154 4.493 4.340 -0.001 0.000 0.266 10 Q C -2.224 173.758 176.000 -0.030 0.000 0.989 10 Q CA -1.455 54.326 55.803 -0.037 0.000 0.890 10 Q CB 0.176 28.902 28.738 -0.021 0.000 1.200 10 Q HN 0.341 nan 8.270 nan 0.000 0.396 11 P HA 0.013 nan 4.420 nan 0.000 0.268 11 P C -1.017 176.352 177.300 0.116 0.000 1.204 11 P CA 0.189 63.272 63.100 -0.028 0.000 0.768 11 P CB 0.619 32.122 31.700 -0.328 0.000 0.842 12 T N 3.333 117.998 114.554 0.186 0.000 2.795 12 T HA 0.484 4.834 4.350 -0.001 0.000 0.282 12 T C 0.259 175.112 174.700 0.255 0.000 0.980 12 T CA -0.519 61.689 62.100 0.180 0.000 1.012 12 T CB 0.384 69.301 68.868 0.082 0.000 0.936 12 T HN 0.298 nan 8.240 nan 0.000 0.457 13 L N 0.000 121.331 121.223 0.180 0.000 0.000 13 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 13 L CA 0.000 54.795 54.840 -0.075 0.000 0.000 13 L CB 0.000 41.895 42.059 -0.273 0.000 0.000 13 L HN 0.000 nan 8.230 nan 0.000 0.000