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 2qsc_1_P DATA FIRST_RESID 304 DATA SEQUENCE RKRIHIXXGP GRAFYTT 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 304 R HA 0.000 nan 4.340 nan 0.000 0.208 304 R C 0.000 176.284 176.300 -0.027 0.000 0.893 304 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 304 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 305 K N 0.884 121.257 120.400 -0.045 0.000 2.098 305 K HA 0.437 4.753 4.320 -0.007 0.000 0.258 305 K C -0.288 176.227 176.600 -0.142 0.000 0.973 305 K CA -0.705 55.531 56.287 -0.085 0.000 0.898 305 K CB 1.537 33.989 32.500 -0.080 0.000 1.057 305 K HN -0.022 nan 8.250 nan 0.000 0.447 306 R N 2.032 122.399 120.500 -0.222 0.000 2.254 306 R HA 0.320 4.656 4.340 -0.007 0.000 0.318 306 R C -0.314 175.655 176.300 -0.552 0.000 1.031 306 R CA -0.302 55.576 56.100 -0.370 0.000 0.905 306 R CB 0.407 30.341 30.300 -0.611 0.000 1.050 306 R HN 0.430 nan 8.270 nan 0.000 0.456 307 I N 4.298 124.505 120.570 -0.605 0.000 2.330 307 I HA 0.182 4.348 4.170 -0.007 0.000 0.289 307 I C 0.232 176.068 176.117 -0.469 0.000 1.001 307 I CA -0.670 60.271 61.300 -0.598 0.000 1.193 307 I CB 0.884 38.413 38.000 -0.785 0.000 1.345 307 I HN 0.405 nan 8.210 nan 0.000 0.461 308 H N 6.635 125.670 119.070 -0.057 0.000 2.620 308 H HA 0.358 4.917 4.556 0.004 0.000 0.313 308 H C 0.144 175.519 175.328 0.079 0.000 1.075 308 H CA -0.550 55.531 56.048 0.055 0.000 1.397 308 H CB 1.526 31.301 29.762 0.022 0.000 1.446 308 H HN 0.327 nan 8.280 nan 0.000 0.493 313 P HA 0.335 nan 4.420 nan 0.000 0.261 313 P C 1.065 178.431 177.300 0.110 0.000 1.165 313 P CA 2.078 65.215 63.100 0.061 0.000 0.759 313 P CB 0.513 32.234 31.700 0.035 0.000 0.772 314 G N 3.566 112.439 108.800 0.122 0.000 2.514 314 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.265 314 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.265 314 G C 0.775 175.868 174.900 0.321 0.000 1.150 314 G CA -0.282 44.916 45.100 0.164 0.000 0.959 314 G HN 0.505 nan 8.290 nan 0.000 0.556 315 R N 1.312 121.965 120.500 0.254 0.000 2.323 315 R HA 0.333 4.669 4.340 -0.007 0.000 0.198 315 R C 1.634 177.969 176.300 0.058 0.000 0.988 315 R CA 0.938 57.171 56.100 0.222 0.000 1.041 315 R CB -0.467 29.867 30.300 0.057 0.000 0.926 315 R HN 0.962 nan 8.270 nan 0.000 0.476 316 A N 2.080 125.013 122.820 0.188 0.000 3.063 316 A HA 0.287 4.603 4.320 -0.007 0.000 0.263 316 A C -0.264 177.470 177.584 0.250 0.000 1.736 316 A CA -0.283 51.835 52.037 0.135 0.000 1.408 316 A CB -1.064 18.013 19.000 0.129 0.000 1.108 316 A HN 0.310 nan 8.150 nan 0.000 0.621 317 F N -1.254 118.738 119.950 0.070 0.000 2.645 317 F HA 0.759 5.280 4.527 -0.011 0.000 0.310 317 F C -1.109 174.727 175.800 0.059 0.000 1.102 317 F CA -1.892 56.102 58.000 -0.010 0.000 0.952 317 F CB 0.961 39.861 39.000 -0.167 0.000 1.326 317 F HN 0.245 nan 8.300 nan 0.000 0.456 318 Y N -0.620 119.729 120.300 0.082 0.000 2.499 318 Y HA 0.804 5.350 4.550 -0.007 0.000 0.347 318 Y C -0.598 175.383 175.900 0.135 0.000 0.987 318 Y CA -1.248 56.863 58.100 0.019 0.000 1.044 318 Y CB 1.270 39.713 38.460 -0.028 0.000 1.245 318 Y HN 0.868 nan 8.280 nan 0.000 0.461 319 T N -0.129 114.534 114.554 0.182 0.000 2.907 319 T HA 0.592 4.938 4.350 -0.007 0.000 0.284 319 T C -0.190 174.581 174.700 0.118 0.000 1.004 319 T CA -0.458 61.694 62.100 0.087 0.000 1.063 319 T CB 1.801 70.738 68.868 0.116 0.000 0.992 319 T HN 0.948 nan 8.240 nan 0.000 0.483 320 T N 0.000 114.582 114.554 0.046 0.000 0.000 320 T HA 0.000 4.346 4.350 -0.007 0.000 0.000 320 T CA 0.000 62.150 62.100 0.084 0.000 0.000 320 T CB 0.000 68.922 68.868 0.090 0.000 0.000 320 T HN 0.000 nan 8.240 nan 0.000 0.000