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 2g83_1_C DATA FIRST_RESID 3 DATA SEQUENCE RGYYHGIWVG E 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.443 176.300 0.238 0.000 0.893 3 R CA 0.000 56.161 56.100 0.102 0.000 0.921 3 R CB 0.000 30.332 30.300 0.054 0.000 0.687 4 G N -0.034 108.892 108.800 0.209 0.000 2.278 4 G HA2 -0.205 3.756 3.960 0.001 0.000 0.210 4 G HA3 -0.205 3.756 3.960 0.001 0.000 0.210 4 G C -1.030 173.967 174.900 0.162 0.000 1.000 4 G CA -0.062 45.174 45.100 0.226 0.000 0.635 4 G HN 0.313 nan 8.290 nan 0.000 0.495 5 Y N -1.331 119.014 120.300 0.074 0.000 2.562 5 Y HA 0.713 5.263 4.550 0.001 0.000 0.343 5 Y C 0.735 176.694 175.900 0.100 0.000 1.025 5 Y CA -0.958 57.222 58.100 0.134 0.000 1.082 5 Y CB 1.526 40.092 38.460 0.178 0.000 1.264 5 Y HN 0.047 nan 8.280 nan 0.000 0.478 6 Y N -0.596 119.810 120.300 0.176 0.000 2.589 6 Y HA 0.244 4.794 4.550 0.000 0.000 0.271 6 Y C -0.184 175.856 175.900 0.234 0.000 1.107 6 Y CA 0.140 58.331 58.100 0.152 0.000 1.273 6 Y CB 0.855 39.388 38.460 0.121 0.000 1.266 6 Y HN 0.751 nan 8.280 nan 0.000 0.504 7 H N -0.888 118.399 119.070 0.361 0.000 3.361 7 H HA 0.308 4.864 4.556 0.000 0.000 0.386 7 H C 0.405 175.858 175.328 0.207 0.000 1.599 7 H CA -0.122 56.084 56.048 0.262 0.000 1.641 7 H CB 0.681 30.576 29.762 0.221 0.000 2.241 7 H HN 0.326 nan 8.280 nan 0.000 0.639 8 G N 2.238 111.229 108.800 0.318 0.000 2.196 8 G HA2 -0.294 3.667 3.960 0.001 0.000 0.268 8 G HA3 -0.294 3.667 3.960 0.001 0.000 0.268 8 G C 0.145 175.252 174.900 0.345 0.000 0.975 8 G CA 0.768 46.051 45.100 0.305 0.000 0.648 8 G HN 0.494 nan 8.290 nan 0.000 0.538 9 I N -0.444 120.324 120.570 0.330 0.000 2.608 9 I HA 0.383 4.554 4.170 0.001 0.000 0.295 9 I C -0.050 176.116 176.117 0.081 0.000 1.049 9 I CA -1.161 60.257 61.300 0.196 0.000 1.063 9 I CB 1.890 39.979 38.000 0.147 0.000 1.248 9 I HN 0.255 nan 8.210 nan 0.000 0.424 10 W N 7.290 128.430 121.300 -0.267 0.000 2.316 10 W HA 0.453 5.114 4.660 0.000 0.000 0.308 10 W C -0.475 175.902 176.519 -0.236 0.000 1.106 10 W CA -0.640 56.370 57.345 -0.560 0.000 1.262 10 W CB 1.499 30.632 29.460 -0.544 0.000 1.233 10 W HN 0.432 nan 8.180 nan 0.000 0.447 11 V N 3.335 122.791 119.914 -0.764 0.000 3.612 11 V HA 0.551 4.671 4.120 0.001 0.000 0.268 11 V C 0.636 176.210 176.094 -0.867 0.000 1.365 11 V CA 0.470 62.381 62.300 -0.649 0.000 1.044 11 V CB -0.274 31.392 31.823 -0.262 0.000 0.820 11 V HN 0.983 nan 8.190 nan 0.000 0.444 12 G N 0.605 108.681 108.800 -1.206 0.000 2.576 12 G HA2 0.003 3.963 3.960 0.001 0.000 0.686 12 G HA3 0.003 3.963 3.960 0.001 0.000 0.686 12 G C -0.782 173.889 174.900 -0.382 0.000 1.242 12 G CA -0.428 44.138 45.100 -0.891 0.000 0.819 12 G HN 0.480 nan 8.290 nan 0.000 0.655 13 E N 0.000 120.080 120.200 -0.200 0.000 0.000 13 E HA 0.000 4.350 4.350 0.001 0.000 0.000 13 E CA 0.000 56.359 56.400 -0.069 0.000 0.000 13 E CB 0.000 29.712 29.700 0.019 0.000 0.000 13 E HN 0.000 nan 8.360 nan 0.000 0.000