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 1gzl_1_D DATA FIRST_RESID 628 DATA SEQUENCE WEEWDREIEN YT 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 628 W HA 0.000 nan 4.660 nan 0.000 0.303 628 W C 0.000 176.653 176.519 0.224 0.000 1.175 628 W CA 0.000 57.420 57.345 0.125 0.000 1.226 628 W CB 0.000 29.485 29.460 0.042 0.000 1.126 629 E N 1.202 121.625 120.200 0.371 0.000 2.347 629 E HA -0.109 4.240 4.350 -0.001 0.000 0.196 629 E C 1.779 178.502 176.600 0.206 0.000 1.008 629 E CA 1.359 57.920 56.400 0.267 0.000 0.852 629 E CB 0.087 29.892 29.700 0.175 0.000 0.783 629 E HN 0.076 nan 8.360 nan 0.000 0.505 630 E N -0.962 119.354 120.200 0.194 0.000 2.112 630 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 630 E C 1.476 178.169 176.600 0.155 0.000 0.979 630 E CA 0.566 57.047 56.400 0.134 0.000 0.814 630 E CB -0.382 29.378 29.700 0.100 0.000 0.762 630 E HN 0.414 nan 8.360 nan 0.000 0.460 631 W N 2.504 123.819 121.300 0.024 0.000 2.355 631 W HA -0.166 4.493 4.660 -0.001 0.000 0.309 631 W C 1.846 178.409 176.519 0.074 0.000 1.206 631 W CA 1.932 59.279 57.345 0.004 0.000 1.284 631 W CB -0.405 29.002 29.460 -0.088 0.000 1.145 631 W HN 0.031 nan 8.180 nan 0.000 0.502 632 D N 0.083 120.610 120.400 0.213 0.000 2.218 632 D HA -0.226 4.413 4.640 -0.001 0.000 0.204 632 D C 1.981 178.229 176.300 -0.086 0.000 0.976 632 D CA 1.199 55.209 54.000 0.018 0.000 0.853 632 D CB -0.044 40.882 40.800 0.211 0.000 0.939 632 D HN 0.083 nan 8.370 nan 0.000 0.481 633 R N 0.596 121.082 120.500 -0.025 0.000 2.140 633 R HA 0.037 4.376 4.340 -0.001 0.000 0.213 633 R C 2.077 178.340 176.300 -0.062 0.000 1.059 633 R CA 0.689 56.769 56.100 -0.034 0.000 1.000 633 R CB -0.252 30.052 30.300 0.006 0.000 0.910 633 R HN 0.052 nan 8.270 nan 0.000 0.455 634 E N 0.554 120.716 120.200 -0.064 0.000 2.051 634 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 634 E C 1.896 178.484 176.600 -0.021 0.000 0.991 634 E CA 1.095 57.493 56.400 -0.003 0.000 0.799 634 E CB -0.128 29.573 29.700 0.002 0.000 0.748 634 E HN 0.231 nan 8.360 nan 0.000 0.449 635 I N 1.519 121.923 120.570 -0.276 0.000 2.127 635 I HA -0.257 3.912 4.170 -0.001 0.000 0.241 635 I C 2.264 178.298 176.117 -0.138 0.000 1.075 635 I CA 1.345 62.465 61.300 -0.299 0.000 1.334 635 I CB -1.236 36.383 38.000 -0.635 0.000 1.040 635 I HN 0.176 nan 8.210 nan 0.000 0.405 636 E N 0.780 120.890 120.200 -0.150 0.000 2.097 636 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 636 E C 1.877 178.428 176.600 -0.083 0.000 1.000 636 E CA 1.310 57.652 56.400 -0.096 0.000 0.804 636 E CB -0.169 29.483 29.700 -0.082 0.000 0.740 636 E HN 0.526 nan 8.360 nan 0.000 0.454 637 N N -0.177 118.460 118.700 -0.105 0.000 2.244 637 N HA -0.129 4.611 4.740 -0.001 0.000 0.183 637 N C 1.352 176.701 175.510 -0.268 0.000 1.016 637 N CA 1.074 54.007 53.050 -0.195 0.000 0.866 637 N CB -0.137 38.191 38.487 -0.266 0.000 0.980 637 N HN 0.274 nan 8.380 nan 0.000 0.430 638 Y N 0.383 120.635 120.300 -0.081 0.000 2.500 638 Y HA 0.199 4.748 4.550 -0.001 0.000 0.270 638 Y C 1.172 177.034 175.900 -0.063 0.000 1.134 638 Y CA 0.299 58.359 58.100 -0.067 0.000 1.293 638 Y CB 0.336 38.752 38.460 -0.073 0.000 1.063 638 Y HN -0.159 nan 8.280 nan 0.000 0.534 639 T N 0.000 114.581 114.554 0.045 0.000 3.816 639 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 639 T CA 0.000 62.105 62.100 0.009 0.000 1.349 639 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 639 T HN 0.000 nan 8.240 nan 0.000 0.658