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_F DATA FIRST_RESID 4 DATA SEQUENCE SGISQTVIVG PWGAK 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 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 5 G N 0.348 109.148 108.800 0.000 0.000 3.279 5 G HA2 0.383 4.344 3.960 0.000 0.000 0.230 5 G HA3 0.383 4.344 3.960 0.000 0.000 0.230 5 G C 0.023 174.924 174.900 0.001 0.000 1.230 5 G CA -0.145 44.956 45.100 0.001 0.000 0.891 5 G HN 0.696 nan 8.290 nan 0.000 0.518 6 I N 0.993 121.564 120.570 0.001 0.000 2.339 6 I HA 0.200 4.371 4.170 0.000 0.000 0.290 6 I C 0.466 176.584 176.117 0.001 0.000 0.994 6 I CA -0.598 60.703 61.300 0.001 0.000 1.191 6 I CB 1.838 39.839 38.000 0.001 0.000 1.343 6 I HN -0.015 nan 8.210 nan 0.000 0.458 7 S N 6.043 121.744 115.700 0.002 0.000 2.572 7 S HA 0.129 4.599 4.470 0.000 0.000 0.279 7 S C -0.277 174.325 174.600 0.003 0.000 1.341 7 S CA -0.324 57.878 58.200 0.003 0.000 1.043 7 S CB 0.572 63.774 63.200 0.003 0.000 0.887 7 S HN 0.670 nan 8.310 nan 0.000 0.516 8 Q N 2.330 122.132 119.800 0.003 0.000 2.359 8 Q HA 0.782 5.122 4.340 0.000 0.000 0.275 8 Q C -1.020 174.983 176.000 0.005 0.000 1.082 8 Q CA -0.840 54.965 55.803 0.003 0.000 0.849 8 Q CB 1.822 30.561 28.738 0.002 0.000 1.377 8 Q HN 0.536 nan 8.270 nan 0.000 0.452 9 T N 0.255 114.813 114.554 0.006 0.000 2.853 9 T HA 0.308 4.659 4.350 0.000 0.000 0.311 9 T C -1.010 173.696 174.700 0.010 0.000 1.307 9 T CA -0.608 61.498 62.100 0.009 0.000 1.019 9 T CB 1.764 70.638 68.868 0.011 0.000 1.264 9 T HN 0.497 nan 8.240 nan 0.000 0.497 10 V N 2.966 122.888 119.914 0.014 0.000 2.673 10 V HA 0.306 4.426 4.120 0.000 0.000 0.303 10 V C -0.079 176.027 176.094 0.021 0.000 1.046 10 V CA 0.371 62.681 62.300 0.016 0.000 1.126 10 V CB 0.155 31.991 31.823 0.021 0.000 0.934 10 V HN 0.584 nan 8.190 nan 0.000 0.487 11 I N 5.284 125.864 120.570 0.016 0.000 2.478 11 I HA 0.485 4.655 4.170 0.000 0.000 0.287 11 I C -0.474 175.649 176.117 0.009 0.000 1.042 11 I CA -0.766 60.546 61.300 0.019 0.000 1.067 11 I CB 2.061 40.065 38.000 0.005 0.000 1.233 11 I HN 0.481 nan 8.210 nan 0.000 0.431 12 V N 2.605 122.544 119.914 0.043 0.000 2.667 12 V HA 1.103 5.223 4.120 0.000 0.000 0.308 12 V C 0.228 176.264 176.094 -0.096 0.000 1.048 12 V CA -0.172 62.136 62.300 0.013 0.000 0.928 12 V CB 1.038 32.961 31.823 0.167 0.000 1.004 12 V HN 1.106 nan 8.190 nan 0.000 0.444 13 G N 3.140 111.641 108.800 -0.497 0.000 2.343 13 G HA2 0.203 4.163 3.960 0.000 0.000 0.562 13 G HA3 0.203 4.163 3.960 0.000 0.000 0.562 13 G C -2.938 171.658 174.900 -0.507 0.000 1.269 13 G CA -0.306 44.278 45.100 -0.861 0.000 1.011 13 G HN 1.072 nan 8.290 nan 0.000 0.498 14 P HA 0.549 nan 4.420 nan 0.000 0.277 14 P C -1.006 176.012 177.300 -0.470 0.000 1.240 14 P CA -0.299 62.614 63.100 -0.311 0.000 0.798 14 P CB 0.737 32.354 31.700 -0.139 0.000 0.979 15 W N 0.596 121.896 121.300 -0.000 0.000 2.532 15 W HA 0.493 5.153 4.660 -0.000 0.000 0.321 15 W C 0.523 177.042 176.519 -0.000 0.000 1.037 15 W CA 0.458 57.803 57.345 -0.000 0.000 1.220 15 W CB 1.988 31.448 29.460 -0.000 0.000 1.361 15 W HN 0.921 nan 8.180 nan 0.000 0.468 16 G N 1.095 109.999 108.800 0.174 0.000 2.250 16 G HA2 0.203 4.163 3.960 0.000 0.000 0.196 16 G HA3 0.203 4.163 3.960 0.000 0.000 0.196 16 G C -1.019 173.912 174.900 0.052 0.000 1.308 16 G CA -0.368 44.795 45.100 0.105 0.000 1.207 16 G HN 0.697 nan 8.290 nan 0.000 0.505 17 A N 0.393 123.233 122.820 0.034 0.000 2.462 17 A HA 0.602 4.922 4.320 0.000 0.000 0.243 17 A C 0.695 178.277 177.584 -0.002 0.000 1.076 17 A CA 1.254 53.300 52.037 0.015 0.000 0.773 17 A CB 0.468 19.476 19.000 0.013 0.000 1.010 17 A HN 0.903 nan 8.150 nan 0.000 0.493 18 K N 0.000 120.394 120.400 -0.010 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.272 56.287 -0.025 0.000 0.000 18 K CB 0.000 32.484 32.500 -0.026 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000