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 1toq_1_B DATA FIRST_RESID 4 DATA SEQUENCE SGKSQTVIVG 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 -0.001 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 2.235 111.034 108.800 -0.001 0.000 3.434 5 G HA2 0.281 4.241 3.960 0.000 0.000 0.258 5 G HA3 0.281 4.241 3.960 0.000 0.000 0.258 5 G C -0.301 174.599 174.900 0.000 0.000 1.128 5 G CA -0.235 44.865 45.100 -0.000 0.000 0.792 5 G HN 0.478 nan 8.290 nan 0.000 0.539 6 K N 1.343 121.743 120.400 0.000 0.000 2.244 6 K HA 0.435 4.756 4.320 0.000 0.000 0.260 6 K C 0.181 176.781 176.600 0.001 0.000 0.951 6 K CA -0.464 55.823 56.287 0.000 0.000 0.826 6 K CB 2.045 34.545 32.500 0.000 0.000 1.108 6 K HN 0.174 nan 8.250 nan 0.000 0.433 7 S N 2.158 117.859 115.700 0.001 0.000 2.596 7 S HA 0.064 4.534 4.470 0.000 0.000 0.260 7 S C -0.065 174.536 174.600 0.002 0.000 1.336 7 S CA -0.563 57.638 58.200 0.002 0.000 0.993 7 S CB 0.565 63.767 63.200 0.002 0.000 0.923 7 S HN 0.649 nan 8.310 nan 0.000 0.567 8 Q N -0.465 119.336 119.800 0.002 0.000 2.458 8 Q HA 0.786 5.127 4.340 0.000 0.000 0.282 8 Q C -1.263 174.739 176.000 0.003 0.000 1.106 8 Q CA -1.028 54.776 55.803 0.002 0.000 0.814 8 Q CB 1.886 30.624 28.738 -0.000 0.000 1.425 8 Q HN 0.627 nan 8.270 nan 0.000 0.437 9 T N 0.151 114.708 114.554 0.004 0.000 2.883 9 T HA 0.387 4.737 4.350 0.000 0.000 0.296 9 T C -0.580 174.124 174.700 0.007 0.000 1.117 9 T CA -0.643 61.461 62.100 0.007 0.000 1.006 9 T CB 1.779 70.653 68.868 0.010 0.000 1.191 9 T HN 0.462 nan 8.240 nan 0.000 0.508 10 V N 2.366 122.286 119.914 0.010 0.000 2.655 10 V HA 0.320 4.440 4.120 0.000 0.000 0.300 10 V C -0.166 175.937 176.094 0.015 0.000 1.044 10 V CA 0.167 62.473 62.300 0.011 0.000 1.095 10 V CB 0.203 32.036 31.823 0.016 0.000 0.952 10 V HN 0.601 nan 8.190 nan 0.000 0.485 11 I N 5.379 125.953 120.570 0.007 0.000 2.478 11 I HA 0.490 4.660 4.170 0.000 0.000 0.287 11 I C -0.440 175.671 176.117 -0.010 0.000 1.042 11 I CA -0.767 60.537 61.300 0.007 0.000 1.067 11 I CB 1.986 39.983 38.000 -0.005 0.000 1.233 11 I HN 0.475 nan 8.210 nan 0.000 0.431 12 V N 2.654 122.575 119.914 0.013 0.000 2.667 12 V HA 1.106 5.227 4.120 0.000 0.000 0.308 12 V C 0.257 176.247 176.094 -0.173 0.000 1.048 12 V CA -0.108 62.170 62.300 -0.038 0.000 0.928 12 V CB 1.054 32.943 31.823 0.110 0.000 1.004 12 V HN 1.115 nan 8.190 nan 0.000 0.444 13 G N 3.186 111.640 108.800 -0.577 0.000 2.343 13 G HA2 0.202 4.162 3.960 0.000 0.000 0.562 13 G HA3 0.202 4.162 3.960 0.000 0.000 0.562 13 G C -2.982 171.611 174.900 -0.513 0.000 1.269 13 G CA -0.261 44.309 45.100 -0.884 0.000 1.011 13 G HN 1.091 nan 8.290 nan 0.000 0.498 14 P HA 0.589 nan 4.420 nan 0.000 0.282 14 P C -0.912 176.156 177.300 -0.387 0.000 1.259 14 P CA -0.486 62.443 63.100 -0.287 0.000 0.826 14 P CB 0.866 32.502 31.700 -0.107 0.000 1.064 15 W N 0.172 121.472 121.300 -0.000 0.000 2.520 15 W HA 0.496 5.156 4.660 -0.000 0.000 0.323 15 W C 0.555 177.074 176.519 -0.000 0.000 1.062 15 W CA 0.473 57.818 57.345 -0.000 0.000 1.215 15 W CB 1.892 31.352 29.460 -0.000 0.000 1.340 15 W HN 0.924 nan 8.180 nan 0.000 0.516 16 G N 0.857 109.765 108.800 0.179 0.000 2.255 16 G HA2 0.191 4.151 3.960 0.000 0.000 0.216 16 G HA3 0.191 4.151 3.960 0.000 0.000 0.216 16 G C -0.931 174.002 174.900 0.055 0.000 1.307 16 G CA -0.426 44.738 45.100 0.107 0.000 1.162 16 G HN 0.712 nan 8.290 nan 0.000 0.494 17 A N 0.364 123.207 122.820 0.038 0.000 2.466 17 A HA 0.566 4.886 4.320 0.000 0.000 0.238 17 A C 0.947 178.534 177.584 0.005 0.000 1.074 17 A CA 1.340 53.389 52.037 0.020 0.000 0.774 17 A CB 0.251 19.260 19.000 0.016 0.000 1.015 17 A HN 1.130 nan 8.150 nan 0.000 0.498 18 K N 0.000 120.399 120.400 -0.002 0.000 0.000 18 K HA 0.000 4.320 4.320 0.000 0.000 0.000 18 K CA 0.000 56.278 56.287 -0.015 0.000 0.000 18 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 18 K HN 0.000 nan 8.250 nan 0.000 0.000