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 1ws4_1_B DATA FIRST_RESID 3 DATA SEQUENCE QSGISQTVIV GPWGAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 4 S N -1.417 114.283 115.700 -0.001 0.000 2.690 4 S HA 0.760 5.230 4.470 -0.000 0.000 0.285 4 S C 1.153 175.752 174.600 -0.000 0.000 1.135 4 S CA 0.198 58.398 58.200 -0.001 0.000 1.020 4 S CB 1.252 64.451 63.200 -0.001 0.000 1.159 4 S HN 2.127 nan 8.310 nan 0.000 0.534 5 G N -0.452 108.348 108.800 -0.000 0.000 3.448 5 G HA2 0.408 4.368 3.960 -0.000 0.000 0.261 5 G HA3 0.408 4.368 3.960 -0.000 0.000 0.261 5 G C -0.123 174.777 174.900 0.001 0.000 1.173 5 G CA -0.361 44.739 45.100 0.000 0.000 0.835 5 G HN 0.586 nan 8.290 nan 0.000 0.534 6 I N 0.871 121.442 120.570 0.000 0.000 2.378 6 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 6 I C 0.431 176.548 176.117 0.001 0.000 0.992 6 I CA -0.711 60.589 61.300 0.001 0.000 1.154 6 I CB 1.981 39.981 38.000 0.001 0.000 1.315 6 I HN -0.013 nan 8.210 nan 0.000 0.448 7 S N 5.286 120.987 115.700 0.002 0.000 2.568 7 S HA 0.143 4.613 4.470 -0.000 0.000 0.282 7 S C -0.231 174.370 174.600 0.002 0.000 1.338 7 S CA -0.061 58.141 58.200 0.002 0.000 1.045 7 S CB 0.555 63.756 63.200 0.003 0.000 0.873 7 S HN 0.567 nan 8.310 nan 0.000 0.516 8 Q N 1.300 121.102 119.800 0.003 0.000 2.297 8 Q HA 0.589 4.929 4.340 -0.000 0.000 0.268 8 Q C -0.956 175.046 176.000 0.004 0.000 1.045 8 Q CA -0.753 55.051 55.803 0.003 0.000 0.861 8 Q CB 2.193 30.931 28.738 0.001 0.000 1.344 8 Q HN 0.689 nan 8.270 nan 0.000 0.452 9 T N -0.044 114.513 114.554 0.005 0.000 2.894 9 T HA 0.282 4.632 4.350 -0.000 0.000 0.309 9 T C -0.717 173.988 174.700 0.009 0.000 1.208 9 T CA -0.621 61.484 62.100 0.008 0.000 1.016 9 T CB 1.586 70.461 68.868 0.011 0.000 1.192 9 T HN 0.285 nan 8.240 nan 0.000 0.491 10 V N 2.957 122.878 119.914 0.012 0.000 2.655 10 V HA 0.331 4.451 4.120 -0.000 0.000 0.300 10 V C -0.113 175.992 176.094 0.018 0.000 1.044 10 V CA 0.182 62.490 62.300 0.013 0.000 1.095 10 V CB 0.274 32.108 31.823 0.018 0.000 0.952 10 V HN 0.633 nan 8.190 nan 0.000 0.485 11 I N 5.370 125.947 120.570 0.011 0.000 2.499 11 I HA 0.484 4.654 4.170 -0.000 0.000 0.288 11 I C -0.484 175.634 176.117 0.002 0.000 1.048 11 I CA -0.788 60.520 61.300 0.014 0.000 1.062 11 I CB 2.080 40.079 38.000 -0.000 0.000 1.238 11 I HN 0.464 nan 8.210 nan 0.000 0.426 12 V N 2.550 122.484 119.914 0.033 0.000 2.667 12 V HA 1.102 5.222 4.120 -0.000 0.000 0.308 12 V C 0.247 176.263 176.094 -0.130 0.000 1.048 12 V CA -0.144 62.154 62.300 -0.004 0.000 0.928 12 V CB 1.022 32.940 31.823 0.158 0.000 1.004 12 V HN 1.109 nan 8.190 nan 0.000 0.444 13 G N 3.061 111.535 108.800 -0.544 0.000 2.343 13 G HA2 0.211 4.171 3.960 -0.000 0.000 0.562 13 G HA3 0.211 4.171 3.960 -0.000 0.000 0.562 13 G C -2.923 171.660 174.900 -0.528 0.000 1.269 13 G CA -0.238 44.325 45.100 -0.895 0.000 1.011 13 G HN 1.100 nan 8.290 nan 0.000 0.498 14 P HA 0.621 nan 4.420 nan 0.000 0.281 14 P C -1.075 175.969 177.300 -0.427 0.000 1.264 14 P CA -0.509 62.407 63.100 -0.307 0.000 0.824 14 P CB 1.059 32.693 31.700 -0.111 0.000 1.092 15 W N 0.008 121.308 121.300 -0.000 0.000 2.529 15 W HA 0.490 5.150 4.660 -0.000 0.000 0.321 15 W C 0.488 177.007 176.519 -0.000 0.000 1.047 15 W CA 0.533 57.878 57.345 -0.000 0.000 1.216 15 W CB 1.931 31.391 29.460 -0.000 0.000 1.357 15 W HN 0.956 nan 8.180 nan 0.000 0.489 16 G N 0.922 109.831 108.800 0.181 0.000 2.255 16 G HA2 0.197 4.157 3.960 -0.000 0.000 0.216 16 G HA3 0.197 4.157 3.960 -0.000 0.000 0.216 16 G C -0.877 174.056 174.900 0.055 0.000 1.307 16 G CA -0.397 44.768 45.100 0.108 0.000 1.162 16 G HN 0.723 nan 8.290 nan 0.000 0.494 17 A N 0.560 123.403 122.820 0.037 0.000 2.483 17 A HA 0.557 4.877 4.320 -0.000 0.000 0.238 17 A C 1.028 178.614 177.584 0.002 0.000 1.070 17 A CA 1.313 53.361 52.037 0.018 0.000 0.770 17 A CB -0.142 18.867 19.000 0.015 0.000 1.008 17 A HN 1.401 nan 8.150 nan 0.000 0.497 18 K N 0.000 120.397 120.400 -0.005 0.000 2.780 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 18 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 18 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 18 K HN 0.000 nan 8.250 nan 0.000 0.543