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 3jzq_1_P DATA FIRST_RESID 1 DATA SEQUENCE ETFEHWWSQL LS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.691 176.600 0.151 0.000 1.382 1 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 1 E CB 0.000 29.235 29.700 -0.775 0.000 0.812 2 T N -2.001 112.616 114.554 0.106 0.000 2.816 2 T HA 0.333 4.682 4.350 -0.001 0.000 0.282 2 T C 1.138 176.103 174.700 0.441 0.000 0.993 2 T CA -0.537 61.716 62.100 0.255 0.000 0.994 2 T CB 0.437 69.417 68.868 0.187 0.000 1.025 2 T HN 0.444 nan 8.240 nan 0.000 0.529 3 F N 0.913 121.043 119.950 0.300 0.000 2.095 3 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 3 F C 2.530 178.538 175.800 0.346 0.000 1.104 3 F CA 2.088 60.280 58.000 0.320 0.000 1.232 3 F CB -0.331 38.759 39.000 0.151 0.000 0.987 3 F HN 0.795 nan 8.300 nan 0.000 0.475 4 E N -0.237 120.073 120.200 0.184 0.000 2.085 4 E HA -0.339 4.010 4.350 -0.001 0.000 0.194 4 E C 2.170 178.804 176.600 0.056 0.000 0.994 4 E CA 1.899 58.347 56.400 0.081 0.000 0.801 4 E CB -0.729 29.066 29.700 0.158 0.000 0.743 4 E HN 0.729 nan 8.360 nan 0.000 0.453 5 H N -1.167 117.896 119.070 -0.012 0.000 2.290 5 H HA -0.151 4.405 4.556 -0.001 0.000 0.298 5 H C 1.900 177.148 175.328 -0.133 0.000 1.087 5 H CA 2.688 58.668 56.048 -0.114 0.000 1.291 5 H CB -0.455 29.175 29.762 -0.221 0.000 1.369 5 H HN 0.163 nan 8.280 nan 0.000 0.492 6 W N -0.121 121.227 121.300 0.081 0.000 2.355 6 W HA -0.197 4.463 4.660 -0.001 0.000 0.309 6 W C 2.661 179.102 176.519 -0.129 0.000 1.206 6 W CA 0.828 58.170 57.345 -0.004 0.000 1.284 6 W CB -0.683 28.787 29.460 0.016 0.000 1.145 6 W HN 0.338 nan 8.180 nan 0.000 0.502 7 W N 1.597 122.779 121.300 -0.196 0.000 2.381 7 W HA -0.225 4.435 4.660 -0.001 0.000 0.301 7 W C 2.378 178.801 176.519 -0.159 0.000 1.205 7 W CA 2.423 59.592 57.345 -0.293 0.000 1.285 7 W CB -0.760 28.309 29.460 -0.652 0.000 1.133 7 W HN -0.036 nan 8.180 nan 0.000 0.521 8 S N 0.192 115.900 115.700 0.014 0.000 2.469 8 S HA -0.203 4.266 4.470 -0.001 0.000 0.238 8 S C 1.327 175.838 174.600 -0.148 0.000 0.998 8 S CA 1.094 59.270 58.200 -0.039 0.000 0.957 8 S CB -0.509 62.672 63.200 -0.032 0.000 0.764 8 S HN 0.485 nan 8.310 nan 0.000 0.514 9 Q N 0.378 120.065 119.800 -0.189 0.000 2.220 9 Q HA 0.387 4.726 4.340 -0.001 0.000 0.205 9 Q C -0.296 175.599 176.000 -0.174 0.000 0.865 9 Q CA -0.265 55.427 55.803 -0.185 0.000 0.960 9 Q CB 0.210 28.814 28.738 -0.222 0.000 1.097 9 Q HN 0.531 nan 8.270 nan 0.000 0.493 10 L N 1.295 122.361 121.223 -0.262 0.000 2.485 10 L HA -0.020 4.320 4.340 -0.001 0.000 0.275 10 L C 0.788 177.530 176.870 -0.214 0.000 1.207 10 L CA 0.332 55.001 54.840 -0.285 0.000 0.855 10 L CB 0.358 42.094 42.059 -0.538 0.000 1.114 10 L HN 0.366 nan 8.230 nan 0.000 0.485 11 L N 1.485 122.617 121.223 -0.152 0.000 4.351 11 L HA -0.261 4.079 4.340 -0.001 0.000 0.410 11 L C 0.103 176.920 176.870 -0.088 0.000 1.150 11 L CA -0.040 54.734 54.840 -0.111 0.000 0.961 11 L CB -1.872 40.118 42.059 -0.115 0.000 2.130 11 L HN 0.687 nan 8.230 nan 0.000 0.787 12 S N 0.000 115.648 115.700 -0.087 0.000 2.498 12 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 12 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 12 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 12 S HN 0.000 nan 8.310 nan 0.000 0.517