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 1m26_1_D DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGAKSA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 G N 1.917 110.716 108.800 -0.001 0.000 3.314 5 G HA2 0.327 4.288 3.960 0.001 0.000 0.238 5 G HA3 0.327 4.288 3.960 0.001 0.000 0.238 5 G C 0.098 174.998 174.900 0.000 0.000 1.184 5 G CA -0.078 45.022 45.100 -0.000 0.000 0.806 5 G HN 0.666 nan 8.290 nan 0.000 0.536 6 I N 1.106 121.676 120.570 -0.000 0.000 2.336 6 I HA 0.229 4.399 4.170 0.001 0.000 0.292 6 I C 0.472 176.589 176.117 0.001 0.000 0.991 6 I CA -0.648 60.652 61.300 0.000 0.000 1.227 6 I CB 1.826 39.826 38.000 -0.000 0.000 1.366 6 I HN -0.031 nan 8.210 nan 0.000 0.466 7 S N 5.632 121.332 115.700 0.001 0.000 2.562 7 S HA 0.163 4.633 4.470 0.001 0.000 0.281 7 S C -0.194 174.407 174.600 0.002 0.000 1.333 7 S CA -0.160 58.041 58.200 0.002 0.000 1.052 7 S CB 0.579 63.781 63.200 0.003 0.000 0.884 7 S HN 0.586 nan 8.310 nan 0.000 0.506 8 Q N 1.549 121.350 119.800 0.002 0.000 2.248 8 Q HA 0.609 4.950 4.340 0.001 0.000 0.263 8 Q C -0.834 175.168 176.000 0.004 0.000 1.007 8 Q CA -0.763 55.041 55.803 0.002 0.000 0.877 8 Q CB 2.120 30.859 28.738 0.000 0.000 1.315 8 Q HN 0.702 nan 8.270 nan 0.000 0.454 9 T N -0.146 114.410 114.554 0.004 0.000 2.894 9 T HA 0.285 4.636 4.350 0.001 0.000 0.309 9 T C -0.794 173.910 174.700 0.007 0.000 1.208 9 T CA -0.651 61.453 62.100 0.007 0.000 1.016 9 T CB 1.532 70.406 68.868 0.010 0.000 1.192 9 T HN 0.283 nan 8.240 nan 0.000 0.491 10 V N 2.814 122.734 119.914 0.010 0.000 2.655 10 V HA 0.335 4.456 4.120 0.001 0.000 0.300 10 V C -0.154 175.949 176.094 0.015 0.000 1.044 10 V CA 0.187 62.494 62.300 0.011 0.000 1.095 10 V CB 0.273 32.106 31.823 0.016 0.000 0.952 10 V HN 0.630 nan 8.190 nan 0.000 0.485 11 I N 5.496 126.070 120.570 0.007 0.000 2.478 11 I HA 0.477 4.647 4.170 0.001 0.000 0.287 11 I C -0.445 175.666 176.117 -0.009 0.000 1.042 11 I CA -0.762 60.543 61.300 0.008 0.000 1.067 11 I CB 2.072 40.069 38.000 -0.005 0.000 1.233 11 I HN 0.474 nan 8.210 nan 0.000 0.431 12 V N 2.702 122.627 119.914 0.018 0.000 2.667 12 V HA 1.103 5.224 4.120 0.001 0.000 0.308 12 V C 0.256 176.240 176.094 -0.183 0.000 1.048 12 V CA -0.104 62.177 62.300 -0.032 0.000 0.928 12 V CB 1.030 32.928 31.823 0.126 0.000 1.004 12 V HN 1.104 nan 8.190 nan 0.000 0.444 13 G N 3.353 111.791 108.800 -0.603 0.000 2.343 13 G HA2 0.208 4.169 3.960 0.001 0.000 0.562 13 G HA3 0.208 4.169 3.960 0.001 0.000 0.562 13 G C -3.130 171.430 174.900 -0.568 0.000 1.269 13 G CA -0.307 44.186 45.100 -1.012 0.000 1.011 13 G HN 1.058 nan 8.290 nan 0.000 0.498 14 P HA 0.613 nan 4.420 nan 0.000 0.281 14 P C -0.943 176.083 177.300 -0.457 0.000 1.249 14 P CA -0.427 62.467 63.100 -0.343 0.000 0.810 14 P CB 0.669 32.286 31.700 -0.138 0.000 1.008 15 W N 0.745 122.045 121.300 -0.000 0.000 2.632 15 W HA 0.523 5.183 4.660 -0.000 0.000 0.328 15 W C 0.565 177.084 176.519 -0.000 0.000 1.044 15 W CA 0.370 57.715 57.345 -0.000 0.000 1.225 15 W CB 2.007 31.468 29.460 -0.000 0.000 1.396 15 W HN 0.896 nan 8.180 nan 0.000 0.499 16 G N 0.874 109.790 108.800 0.194 0.000 2.250 16 G HA2 0.200 4.161 3.960 0.001 0.000 0.196 16 G HA3 0.200 4.161 3.960 0.001 0.000 0.196 16 G C -0.855 174.083 174.900 0.063 0.000 1.308 16 G CA -0.381 44.788 45.100 0.115 0.000 1.207 16 G HN 0.731 nan 8.290 nan 0.000 0.505 17 A N 0.115 122.960 122.820 0.041 0.000 2.483 17 A HA 0.576 4.897 4.320 0.001 0.000 0.238 17 A C 0.668 178.256 177.584 0.007 0.000 1.070 17 A CA 1.324 53.374 52.037 0.022 0.000 0.770 17 A CB 0.331 19.341 19.000 0.017 0.000 1.008 17 A HN 1.461 nan 8.150 nan 0.000 0.497 18 K N 1.703 122.103 120.400 0.000 0.000 2.451 18 K HA 0.164 4.484 4.320 0.001 0.000 0.280 18 K C 0.892 177.482 176.600 -0.016 0.000 1.020 18 K CA 0.889 57.169 56.287 -0.013 0.000 1.008 18 K CB 0.456 32.950 32.500 -0.010 0.000 0.917 18 K HN 0.542 nan 8.250 nan 0.000 0.478 19 S N 2.050 117.734 115.700 -0.028 0.000 2.421 19 S HA 0.176 4.647 4.470 0.001 0.000 0.224 19 S C 0.324 174.911 174.600 -0.022 0.000 1.035 19 S CA 0.458 58.643 58.200 -0.025 0.000 0.953 19 S CB 0.167 63.347 63.200 -0.034 0.000 0.810 19 S HN 0.762 nan 8.310 nan 0.000 0.497 20 A N 0.000 122.804 122.820 -0.026 0.000 0.000 20 A HA 0.000 4.321 4.320 0.001 0.000 0.000 20 A CA 0.000 52.024 52.037 -0.022 0.000 0.000 20 A CB 0.000 18.984 19.000 -0.026 0.000 0.000 20 A HN 0.000 nan 8.150 nan 0.000 0.000