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 3l3k_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEFGAAASF 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 0.000 176.637 176.600 0.062 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.725 29.700 0.041 0.000 0.812 2 E N 1.160 121.401 120.200 0.068 0.000 2.392 2 E HA 0.139 4.490 4.350 0.001 0.000 0.259 2 E C -0.474 176.228 176.600 0.170 0.000 1.108 2 E CA -0.199 56.261 56.400 0.099 0.000 0.916 2 E CB 0.744 30.483 29.700 0.066 0.000 0.989 2 E HN 0.224 nan 8.360 nan 0.000 0.432 3 F N 1.749 121.705 119.950 0.010 0.000 2.471 3 F HA 0.221 4.749 4.527 0.000 0.000 0.365 3 F C 1.070 176.877 175.800 0.011 0.000 1.095 3 F CA -0.577 57.429 58.000 0.010 0.000 1.174 3 F CB 0.521 39.529 39.000 0.013 0.000 1.105 3 F HN 0.488 nan 8.300 nan 0.000 0.535 4 G N 5.081 113.793 108.800 -0.147 0.000 2.484 4 G HA2 -0.013 3.947 3.960 0.001 0.000 0.215 4 G HA3 -0.013 3.947 3.960 0.001 0.000 0.215 4 G C 0.423 175.068 174.900 -0.426 0.000 1.219 4 G CA 0.475 45.439 45.100 -0.227 0.000 0.791 4 G HN 0.904 nan 8.290 nan 0.000 0.550 5 A N 0.285 122.682 122.820 -0.705 0.000 2.409 5 A HA 0.698 5.019 4.320 0.001 0.000 0.267 5 A C 0.337 177.528 177.584 -0.655 0.000 1.127 5 A CA 0.447 52.147 52.037 -0.563 0.000 0.795 5 A CB 0.358 19.124 19.000 -0.390 0.000 1.061 5 A HN 1.085 nan 8.150 nan 0.000 0.502 6 A N 1.788 124.428 122.820 -0.300 0.000 2.330 6 A HA 0.864 5.185 4.320 0.001 0.000 0.329 6 A C 0.116 177.669 177.584 -0.052 0.000 1.135 6 A CA -0.048 51.899 52.037 -0.151 0.000 0.817 6 A CB 1.285 20.237 19.000 -0.080 0.000 1.269 6 A HN 2.148 nan 8.150 nan 0.000 0.469 7 A N 0.694 123.531 122.820 0.029 0.000 2.342 7 A HA 0.687 5.007 4.320 0.001 0.000 0.323 7 A C 0.186 177.844 177.584 0.123 0.000 1.125 7 A CA -0.438 51.635 52.037 0.060 0.000 0.785 7 A CB 0.654 19.694 19.000 0.066 0.000 1.221 7 A HN 1.003 nan 8.150 nan 0.000 0.463 8 S N 1.437 117.200 115.700 0.106 0.000 2.572 8 S HA 0.407 4.877 4.470 0.001 0.000 0.279 8 S C 0.076 174.828 174.600 0.254 0.000 1.341 8 S CA -0.113 58.179 58.200 0.153 0.000 1.043 8 S CB -0.005 63.247 63.200 0.087 0.000 0.887 8 S HN 0.432 nan 8.310 nan 0.000 0.516 9 F N 0.000 119.951 119.950 0.002 0.000 2.286 9 F HA 0.000 4.527 4.527 0.001 0.000 0.279 9 F CA 0.000 58.003 58.000 0.005 0.000 1.383 9 F CB 0.000 39.002 39.000 0.004 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574