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_G 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 -0.001 0.000 1.055 339 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 339 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 340 S N -0.231 115.468 115.700 -0.001 0.000 2.671 340 S HA 0.844 5.314 4.470 0.000 0.000 0.272 340 S C 0.520 175.119 174.600 -0.002 0.000 1.174 340 S CA 0.329 58.528 58.200 -0.002 0.000 1.004 340 S CB -0.248 62.951 63.200 -0.002 0.000 1.077 340 S HN 1.960 nan 8.310 nan 0.000 0.553 341 K N 0.500 120.898 120.400 -0.003 0.000 2.363 341 K HA 0.606 4.926 4.320 0.000 0.000 0.289 341 K C 0.398 176.994 176.600 -0.005 0.000 1.063 341 K CA 0.265 56.550 56.287 -0.003 0.000 0.967 341 K CB -1.272 31.226 32.500 -0.003 0.000 0.987 341 K HN 1.158 nan 8.250 nan 0.000 0.473 342 R N 1.210 121.707 120.500 -0.006 0.000 2.541 342 R HA 0.843 5.183 4.340 0.000 0.000 0.263 342 R C 0.794 177.087 176.300 -0.012 0.000 1.112 342 R CA 0.017 56.111 56.100 -0.009 0.000 1.170 342 R CB 0.179 30.474 30.300 -0.009 0.000 1.167 342 R HN 1.658 nan 8.270 nan 0.000 0.582 343 A N 2.203 125.012 122.820 -0.018 0.000 2.388 343 A HA 0.549 4.869 4.320 0.000 0.000 0.257 343 A C -1.484 176.088 177.584 -0.020 0.000 1.095 343 A CA -0.995 51.029 52.037 -0.021 0.000 0.791 343 A CB -0.426 18.554 19.000 -0.033 0.000 1.029 343 A HN 0.826 nan 8.150 nan 0.000 0.489 344 P HA 0.370 nan 4.420 nan 0.000 0.267 344 P C -0.118 177.172 177.300 -0.016 0.000 1.201 344 P CA 0.161 63.253 63.100 -0.012 0.000 0.775 344 P CB 0.141 31.835 31.700 -0.010 0.000 0.854 345 Q N 2.140 121.936 119.800 -0.007 0.000 2.288 345 Q HA 0.685 5.025 4.340 0.000 0.000 0.254 345 Q C 0.258 176.258 176.000 0.001 0.000 0.932 345 Q CA -0.326 55.475 55.803 -0.002 0.000 0.902 345 Q CB 0.611 29.354 28.738 0.008 0.000 1.203 345 Q HN 0.702 nan 8.270 nan 0.000 0.415 346 M N 0.108 119.709 119.600 0.002 0.000 2.694 346 M HA 0.508 4.988 4.480 0.000 0.000 0.276 346 M C -1.750 174.573 176.300 0.037 0.000 1.167 346 M CA -1.012 54.295 55.300 0.012 0.000 0.849 346 M CB 1.916 34.512 32.600 -0.006 0.000 1.705 346 M HN 0.690 nan 8.290 nan 0.000 0.504 347 D N 0.771 121.213 120.400 0.070 0.000 2.344 347 D HA 0.107 4.747 4.640 0.000 0.000 0.244 347 D C 0.143 176.544 176.300 0.169 0.000 1.134 347 D CA -0.071 54.017 54.000 0.146 0.000 0.930 347 D CB 0.732 41.606 40.800 0.123 0.000 1.175 347 D HN 0.831 nan 8.370 nan 0.000 0.437 348 W N 0.890 122.187 121.300 -0.005 0.000 2.350 348 W HA -0.146 4.514 4.660 0.000 0.000 0.289 348 W C 2.673 179.191 176.519 -0.002 0.000 1.215 348 W CA 1.267 58.606 57.345 -0.009 0.000 1.236 348 W CB -0.714 28.737 29.460 -0.014 0.000 1.130 348 W HN 0.342 nan 8.180 nan 0.000 0.541 349 S N -0.269 115.558 115.700 0.211 0.000 2.383 349 S HA -0.176 4.294 4.470 0.000 0.000 0.227 349 S C 2.199 176.847 174.600 0.080 0.000 1.026 349 S CA 2.056 60.333 58.200 0.127 0.000 0.981 349 S CB -0.573 62.685 63.200 0.097 0.000 0.818 349 S HN 0.383 nan 8.310 nan 0.000 0.472 350 K N 1.653 122.091 120.400 0.063 0.000 2.288 350 K HA 0.049 4.369 4.320 0.000 0.000 0.201 350 K C 1.748 178.358 176.600 0.016 0.000 1.048 350 K CA 1.184 57.493 56.287 0.036 0.000 0.956 350 K CB -0.520 31.997 32.500 0.028 0.000 0.746 350 K HN 0.443 nan 8.250 nan 0.000 0.461 351 K N 0.456 120.846 120.400 -0.017 0.000 2.001 351 K HA -0.042 4.278 4.320 0.000 0.000 0.208 351 K C 2.064 178.666 176.600 0.002 0.000 1.048 351 K CA 1.215 57.459 56.287 -0.072 0.000 0.932 351 K CB -0.077 32.273 32.500 -0.249 0.000 0.715 351 K HN 0.292 nan 8.250 nan 0.000 0.437 352 N N 1.234 119.949 118.700 0.025 0.000 2.104 352 N HA -0.212 4.528 4.740 0.000 0.000 0.190 352 N C 1.875 177.466 175.510 0.135 0.000 1.024 352 N CA 1.372 54.483 53.050 0.101 0.000 0.853 352 N CB -0.112 38.433 38.487 0.097 0.000 1.008 352 N HN 0.227 nan 8.380 nan 0.000 0.424 353 E N 1.201 121.453 120.200 0.085 0.000 2.077 353 E HA -0.047 4.303 4.350 0.000 0.000 0.193 353 E C 2.070 178.706 176.600 0.060 0.000 0.989 353 E CA 0.639 57.077 56.400 0.064 0.000 0.800 353 E CB -0.338 29.389 29.700 0.045 0.000 0.746 353 E HN 0.272 nan 8.360 nan 0.000 0.452 354 L N -0.545 120.718 121.223 0.066 0.000 2.156 354 L HA -0.044 4.296 4.340 0.000 0.000 0.208 354 L C 2.006 178.929 176.870 0.089 0.000 1.095 354 L CA 0.837 55.710 54.840 0.056 0.000 0.770 354 L CB -0.200 41.885 42.059 0.043 0.000 0.914 354 L HN 0.223 nan 8.230 nan 0.000 0.439 355 F N -0.568 119.362 119.950 -0.034 0.000 2.234 355 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 355 F C 2.400 178.187 175.800 -0.021 0.000 1.087 355 F CA 1.486 59.466 58.000 -0.034 0.000 1.340 355 F CB -0.178 38.795 39.000 -0.044 0.000 1.031 355 F HN 0.006 nan 8.300 nan 0.000 0.500 356 S N 0.217 115.890 115.700 -0.045 0.000 2.371 356 S HA -0.149 4.321 4.470 0.000 0.000 0.224 356 S C 1.528 176.048 174.600 -0.133 0.000 1.029 356 S CA 1.419 59.548 58.200 -0.118 0.000 0.978 356 S CB -0.448 62.745 63.200 -0.012 0.000 0.833 356 S HN 0.432 nan 8.310 nan 0.000 0.466 357 N N 0.817 119.470 118.700 -0.079 0.000 2.494 357 N HA 0.205 4.945 4.740 0.000 0.000 0.182 357 N C 0.396 175.855 175.510 -0.084 0.000 1.076 357 N CA 0.090 53.100 53.050 -0.065 0.000 0.908 357 N CB -0.261 38.207 38.487 -0.031 0.000 0.967 357 N HN 0.316 nan 8.380 nan 0.000 0.449 358 L N 0.000 121.149 121.223 -0.124 0.000 0.000 358 L HA 0.000 4.340 4.340 0.000 0.000 0.000 358 L CA 0.000 54.769 54.840 -0.118 0.000 0.000 358 L CB 0.000 41.968 42.059 -0.151 0.000 0.000 358 L HN 0.000 nan 8.230 nan 0.000 0.000