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 2xg1_1_Y DATA FIRST_RESID 0 DATA SEQUENCE KGFKDYGHDY HPAPKT 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.590 176.600 -0.017 0.000 0.988 0 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 0 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 1 G N 3.472 112.283 108.800 0.018 0.000 2.601 1 G HA2 -0.321 3.639 3.960 0.000 0.000 0.306 1 G HA3 -0.321 3.639 3.960 0.000 0.000 0.306 1 G C -0.138 174.855 174.900 0.155 0.000 1.172 1 G CA 0.370 45.489 45.100 0.032 0.000 0.966 1 G HN 1.106 nan 8.290 nan 0.000 0.542 2 F N 3.223 123.156 119.950 -0.029 0.000 2.572 2 F HA 0.666 5.193 4.527 0.000 0.000 0.370 2 F C 0.302 176.127 175.800 0.043 0.000 1.103 2 F CA -0.641 57.365 58.000 0.011 0.000 1.286 2 F CB 0.398 39.386 39.000 -0.019 0.000 1.105 2 F HN 0.440 nan 8.300 nan 0.000 0.583 3 K N 4.142 124.667 120.400 0.209 0.000 2.895 3 K HA 0.144 4.464 4.320 0.000 0.000 0.191 3 K C -1.462 174.724 176.600 -0.690 0.000 1.117 3 K CA -0.432 55.780 56.287 -0.125 0.000 0.988 3 K CB 0.443 32.944 32.500 0.003 0.000 1.181 3 K HN 0.475 nan 8.250 nan 0.000 0.598 4 D N 1.980 121.859 120.400 -0.868 0.000 2.741 4 D HA 0.040 4.680 4.640 0.000 0.000 0.233 4 D C 0.797 176.661 176.300 -0.727 0.000 1.160 4 D CA -0.186 53.319 54.000 -0.825 0.000 1.003 4 D CB 0.034 40.488 40.800 -0.576 0.000 1.064 4 D HN 0.310 nan 8.370 nan 0.000 0.503 5 Y N 0.534 120.410 120.300 -0.707 0.000 2.096 5 Y HA -0.169 4.381 4.550 0.000 0.000 0.276 5 Y C 2.319 178.160 175.900 -0.097 0.000 1.209 5 Y CA 1.436 59.294 58.100 -0.403 0.000 1.137 5 Y CB -0.665 37.611 38.460 -0.307 0.000 0.956 5 Y HN 0.348 nan 8.280 nan 0.000 0.506 6 G N -2.633 106.411 108.800 0.407 0.000 3.873 6 G HA2 0.103 4.063 3.960 0.000 0.000 0.232 6 G HA3 0.103 4.063 3.960 0.000 0.000 0.232 6 G C -0.814 174.363 174.900 0.462 0.000 1.097 6 G CA -0.309 45.081 45.100 0.482 0.000 0.889 6 G HN 0.301 nan 8.290 nan 0.000 0.532 7 H N 0.813 119.839 119.070 -0.074 0.000 2.519 7 H HA 0.444 5.000 4.556 0.000 0.000 0.316 7 H C -0.178 175.129 175.328 -0.034 0.000 1.065 7 H CA -1.900 54.106 56.048 -0.070 0.000 1.264 7 H CB 1.590 31.247 29.762 -0.175 0.000 1.413 7 H HN -0.108 nan 8.280 nan 0.000 0.465 8 D N 1.923 122.435 120.400 0.186 0.000 2.348 8 D HA -0.040 4.600 4.640 0.000 0.000 0.216 8 D C 0.228 176.699 176.300 0.285 0.000 0.970 8 D CA 0.982 55.085 54.000 0.171 0.000 0.889 8 D CB 0.327 41.201 40.800 0.124 0.000 0.912 8 D HN 0.705 nan 8.370 nan 0.000 0.524 9 Y N -2.617 117.721 120.300 0.063 0.000 2.677 9 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 9 Y C -0.422 175.562 175.900 0.139 0.000 1.196 9 Y CA -1.188 56.976 58.100 0.107 0.000 1.059 9 Y CB 0.783 39.285 38.460 0.069 0.000 1.315 9 Y HN -0.216 nan 8.280 nan 0.000 0.455 10 H N 1.110 119.963 119.070 -0.362 0.000 2.423 10 H HA 0.641 5.197 4.556 0.000 0.000 0.309 10 H C -2.302 172.668 175.328 -0.597 0.000 1.584 10 H CA -1.319 54.479 56.048 -0.417 0.000 1.504 10 H CB 1.570 31.225 29.762 -0.179 0.000 1.740 10 H HN 0.536 nan 8.280 nan 0.000 0.744 11 P HA 0.262 nan 4.420 nan 0.000 0.322 11 P C -1.643 175.647 177.300 -0.017 0.000 0.986 11 P CA -0.542 62.479 63.100 -0.131 0.000 0.925 11 P CB 1.177 32.760 31.700 -0.195 0.000 1.302 12 A N 0.134 122.951 122.820 -0.004 0.000 2.346 12 A HA 0.676 4.996 4.320 0.000 0.000 0.252 12 A C -2.037 175.550 177.584 0.005 0.000 1.089 12 A CA -0.445 51.599 52.037 0.012 0.000 0.797 12 A CB -1.568 17.443 19.000 0.019 0.000 1.047 12 A HN 0.510 nan 8.150 nan 0.000 0.494 13 P HA 0.612 nan 4.420 nan 0.000 0.310 13 P C -1.531 175.774 177.300 0.009 0.000 1.505 13 P CA -0.664 62.442 63.100 0.010 0.000 1.118 13 P CB 1.609 33.318 31.700 0.014 0.000 1.177 14 K N 1.744 122.148 120.400 0.006 0.000 2.208 14 K HA 0.947 5.267 4.320 0.000 0.000 0.247 14 K C 0.200 176.803 176.600 0.006 0.000 0.953 14 K CA -0.359 55.931 56.287 0.006 0.000 0.837 14 K CB 1.785 34.288 32.500 0.004 0.000 1.131 14 K HN 0.751 nan 8.250 nan 0.000 0.431 15 T N 0.000 114.557 114.554 0.006 0.000 3.816 15 T HA 0.000 4.350 4.350 0.000 0.000 0.228 15 T CA 0.000 nan 62.100 nan 0.000 1.349 15 T CB 0.000 nan 68.868 nan 0.000 0.612 15 T HN 0.000 nan 8.240 nan 0.000 0.658