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 2d10_1_F DATA FIRST_RESID 339 DATA SEQUENCE SSKRAPQMDW SKKNELFSNL 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 339 S HA 0.000 nan 4.470 nan 0.000 0.327 339 S C 0.000 174.600 174.600 0.000 0.000 1.055 339 S CA 0.000 58.201 58.200 0.002 0.000 1.107 339 S CB 0.000 63.201 63.200 0.002 0.000 0.593 340 S N 0.344 116.043 115.700 -0.000 0.000 3.624 340 S HA 0.625 5.095 4.470 -0.000 0.000 0.244 340 S C 1.829 176.427 174.600 -0.002 0.000 1.115 340 S CA 1.646 59.845 58.200 -0.001 0.000 0.820 340 S CB -0.497 62.703 63.200 -0.001 0.000 0.964 340 S HN 1.048 nan 8.310 nan 0.000 0.508 341 K N 0.387 120.784 120.400 -0.004 0.000 2.063 341 K HA 0.664 4.984 4.320 -0.000 0.000 0.204 341 K C 1.609 178.205 176.600 -0.007 0.000 1.039 341 K CA 2.669 58.952 56.287 -0.006 0.000 0.957 341 K CB -1.733 30.762 32.500 -0.008 0.000 0.764 341 K HN 1.840 nan 8.250 nan 0.000 0.447 342 R N -2.008 118.487 120.500 -0.008 0.000 3.797 342 R HA 0.100 4.440 4.340 -0.000 0.000 0.502 342 R C 1.571 177.862 176.300 -0.015 0.000 0.241 342 R CA 2.358 58.453 56.100 -0.009 0.000 1.568 342 R CB -2.003 28.294 30.300 -0.005 0.000 1.016 342 R HN 2.007 nan 8.270 nan 0.000 0.558 343 A N -1.158 121.653 122.820 -0.016 0.000 1.690 343 A HA 0.515 4.835 4.320 -0.000 0.000 0.213 343 A C -1.282 176.293 177.584 -0.015 0.000 1.785 343 A CA 1.038 53.061 52.037 -0.022 0.000 1.230 343 A CB -0.690 18.288 19.000 -0.038 0.000 1.175 343 A HN 1.356 nan 8.150 nan 0.000 0.468 344 P HA 0.386 nan 4.420 nan 0.000 0.278 344 P C -0.877 176.417 177.300 -0.011 0.000 1.258 344 P CA -0.439 62.657 63.100 -0.008 0.000 0.811 344 P CB 0.321 32.020 31.700 -0.002 0.000 1.063 345 Q N 1.617 121.414 119.800 -0.004 0.000 2.395 345 Q HA 0.360 4.700 4.340 -0.000 0.000 0.271 345 Q C -0.178 175.828 176.000 0.011 0.000 1.026 345 Q CA 0.195 55.999 55.803 0.001 0.000 0.900 345 Q CB 0.676 29.424 28.738 0.016 0.000 1.266 345 Q HN 0.631 nan 8.270 nan 0.000 0.430 346 M N -0.122 119.489 119.600 0.018 0.000 2.895 346 M HA 0.295 4.775 4.480 -0.000 0.000 0.271 346 M C -1.696 174.651 176.300 0.078 0.000 1.174 346 M CA -0.853 54.470 55.300 0.038 0.000 0.816 346 M CB 1.042 33.655 32.600 0.023 0.000 1.647 346 M HN 0.674 nan 8.290 nan 0.000 0.506 347 D N 0.666 121.131 120.400 0.108 0.000 2.378 347 D HA 0.021 4.661 4.640 -0.000 0.000 0.238 347 D C 0.332 176.774 176.300 0.236 0.000 1.180 347 D CA 0.165 54.282 54.000 0.195 0.000 0.895 347 D CB 0.453 41.335 40.800 0.136 0.000 1.192 347 D HN 0.728 nan 8.370 nan 0.000 0.438 348 W N 0.724 122.021 121.300 -0.006 0.000 2.468 348 W HA -0.079 4.581 4.660 -0.000 0.000 0.262 348 W C 2.515 179.033 176.519 -0.001 0.000 1.241 348 W CA 0.626 57.965 57.345 -0.010 0.000 1.232 348 W CB -0.849 28.602 29.460 -0.016 0.000 1.124 348 W HN 0.325 nan 8.180 nan 0.000 0.597 349 S N 0.175 115.998 115.700 0.205 0.000 2.355 349 S HA -0.183 4.286 4.470 -0.000 0.000 0.222 349 S C 2.281 176.931 174.600 0.084 0.000 1.031 349 S CA 2.269 60.543 58.200 0.123 0.000 0.993 349 S CB -0.676 62.578 63.200 0.091 0.000 0.859 349 S HN 0.370 nan 8.310 nan 0.000 0.453 350 K N 1.722 122.163 120.400 0.069 0.000 2.288 350 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 350 K C 1.753 178.369 176.600 0.026 0.000 1.048 350 K CA 1.181 57.494 56.287 0.043 0.000 0.956 350 K CB -0.591 31.930 32.500 0.035 0.000 0.746 350 K HN 0.409 nan 8.250 nan 0.000 0.461 351 K N 0.459 120.860 120.400 0.002 0.000 2.057 351 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 351 K C 1.918 178.515 176.600 -0.005 0.000 1.049 351 K CA 1.332 57.581 56.287 -0.064 0.000 0.931 351 K CB -0.040 32.321 32.500 -0.232 0.000 0.714 351 K HN 0.309 nan 8.250 nan 0.000 0.440 352 N N 1.213 119.935 118.700 0.036 0.000 2.188 352 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 352 N C 1.587 177.165 175.510 0.113 0.000 1.018 352 N CA 1.079 54.186 53.050 0.094 0.000 0.858 352 N CB -0.064 38.481 38.487 0.096 0.000 0.989 352 N HN 0.302 nan 8.380 nan 0.000 0.426 353 E N 0.934 121.180 120.200 0.076 0.000 2.023 353 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 353 E C 2.091 178.727 176.600 0.059 0.000 1.003 353 E CA 0.773 57.208 56.400 0.058 0.000 0.809 353 E CB -0.228 29.497 29.700 0.042 0.000 0.755 353 E HN 0.223 nan 8.360 nan 0.000 0.449 354 L N 0.113 121.374 121.223 0.063 0.000 1.989 354 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 354 L C 2.436 179.358 176.870 0.087 0.000 1.071 354 L CA 1.147 56.022 54.840 0.058 0.000 0.749 354 L CB -0.235 41.854 42.059 0.050 0.000 0.890 354 L HN 0.144 nan 8.230 nan 0.000 0.431 355 F N 0.446 120.376 119.950 -0.034 0.000 2.126 355 F HA -0.283 4.244 4.527 0.000 0.000 0.299 355 F C 2.799 178.586 175.800 -0.022 0.000 1.096 355 F CA 1.738 59.718 58.000 -0.035 0.000 1.255 355 F CB -0.434 38.538 39.000 -0.047 0.000 0.997 355 F HN 0.251 nan 8.300 nan 0.000 0.479 356 S N -0.866 114.832 115.700 -0.004 0.000 2.453 356 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 356 S C 1.475 176.012 174.600 -0.105 0.000 1.005 356 S CA 1.295 59.442 58.200 -0.088 0.000 0.949 356 S CB -0.914 62.294 63.200 0.014 0.000 0.774 356 S HN 0.599 nan 8.310 nan 0.000 0.510 357 N N 0.478 119.138 118.700 -0.068 0.000 2.353 357 N HA 0.341 5.081 4.740 -0.000 0.000 0.185 357 N C 0.202 175.667 175.510 -0.075 0.000 1.098 357 N CA -0.196 52.820 53.050 -0.057 0.000 0.872 357 N CB -0.017 38.457 38.487 -0.023 0.000 0.970 357 N HN 0.317 nan 8.380 nan 0.000 0.467 358 L N 0.000 121.155 121.223 -0.113 0.000 0.000 358 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 358 L CA 0.000 54.774 54.840 -0.109 0.000 0.000 358 L CB 0.000 41.979 42.059 -0.133 0.000 0.000 358 L HN 0.000 nan 8.230 nan 0.000 0.000