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_H 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 58.200 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 -0.784 114.916 115.700 -0.000 0.000 3.471 340 S HA 0.502 4.973 4.470 0.000 0.000 0.577 340 S C 0.032 174.632 174.600 -0.001 0.000 0.626 340 S CA 1.352 59.552 58.200 -0.001 0.000 1.399 340 S CB -2.122 61.078 63.200 -0.000 0.000 0.984 340 S HN 2.355 nan 8.310 nan 0.000 0.905 341 K N 0.671 121.071 120.400 -0.001 0.000 2.234 341 K HA 0.913 5.233 4.320 0.000 0.000 0.277 341 K C 0.027 176.625 176.600 -0.002 0.000 1.038 341 K CA 0.389 56.675 56.287 -0.001 0.000 0.888 341 K CB 0.812 33.312 32.500 -0.001 0.000 1.091 341 K HN 2.247 nan 8.250 nan 0.000 0.467 342 R N 0.820 121.319 120.500 -0.002 0.000 2.473 342 R HA 0.851 5.191 4.340 0.000 0.000 0.303 342 R C -0.364 175.933 176.300 -0.004 0.000 1.002 342 R CA -0.036 56.061 56.100 -0.005 0.000 0.884 342 R CB 0.552 30.849 30.300 -0.005 0.000 1.173 342 R HN 1.893 nan 8.270 nan 0.000 0.464 343 A N 2.490 125.306 122.820 -0.006 0.000 2.593 343 A HA 0.991 5.311 4.320 0.000 0.000 0.290 343 A C -2.591 174.988 177.584 -0.009 0.000 1.126 343 A CA -1.067 50.968 52.037 -0.005 0.000 0.695 343 A CB 1.328 20.327 19.000 -0.001 0.000 1.290 343 A HN 0.741 nan 8.150 nan 0.000 0.414 344 P HA 0.761 nan 4.420 nan 0.000 0.307 344 P C -1.479 175.821 177.300 0.001 0.000 1.307 344 P CA -0.551 62.548 63.100 -0.001 0.000 0.814 344 P CB 0.540 32.242 31.700 0.002 0.000 1.311 345 Q N -0.034 119.772 119.800 0.010 0.000 2.278 345 Q HA 0.696 5.036 4.340 0.000 0.000 0.257 345 Q C 0.036 176.053 176.000 0.028 0.000 0.928 345 Q CA 0.079 55.895 55.803 0.021 0.000 0.932 345 Q CB 1.266 30.019 28.738 0.024 0.000 1.221 345 Q HN 0.439 nan 8.270 nan 0.000 0.434 346 M N -1.113 118.512 119.600 0.042 0.000 3.012 346 M HA 0.484 4.964 4.480 0.000 0.000 0.272 346 M C -1.635 174.730 176.300 0.107 0.000 1.187 346 M CA -1.274 54.060 55.300 0.056 0.000 0.813 346 M CB 1.411 34.032 32.600 0.035 0.000 1.626 346 M HN 0.446 nan 8.290 nan 0.000 0.507 347 D N -0.183 120.293 120.400 0.126 0.000 2.387 347 D HA 0.329 4.969 4.640 0.000 0.000 0.251 347 D C -0.000 176.463 176.300 0.273 0.000 1.141 347 D CA -0.337 53.796 54.000 0.221 0.000 0.987 347 D CB 0.630 41.516 40.800 0.144 0.000 1.116 347 D HN 0.645 nan 8.370 nan 0.000 0.491 348 W N 0.183 121.479 121.300 -0.006 0.000 2.519 348 W HA 0.007 4.667 4.660 0.000 0.000 0.266 348 W C 2.289 178.808 176.519 -0.000 0.000 1.253 348 W CA 0.422 57.761 57.345 -0.010 0.000 1.274 348 W CB -0.968 28.481 29.460 -0.018 0.000 1.114 348 W HN 0.342 nan 8.180 nan 0.000 0.596 349 S N 0.263 116.092 115.700 0.216 0.000 2.368 349 S HA -0.181 4.289 4.470 0.000 0.000 0.225 349 S C 2.283 176.939 174.600 0.093 0.000 1.030 349 S CA 2.293 60.570 58.200 0.129 0.000 0.999 349 S CB -0.611 62.645 63.200 0.093 0.000 0.844 349 S HN 0.372 nan 8.310 nan 0.000 0.459 350 K N 1.725 122.175 120.400 0.083 0.000 2.155 350 K HA 0.065 4.386 4.320 0.000 0.000 0.203 350 K C 1.808 178.433 176.600 0.042 0.000 1.052 350 K CA 1.294 57.615 56.287 0.056 0.000 0.948 350 K CB -0.616 31.913 32.500 0.048 0.000 0.728 350 K HN 0.405 nan 8.250 nan 0.000 0.448 351 K N 0.498 120.912 120.400 0.022 0.000 2.057 351 K HA -0.075 4.245 4.320 0.000 0.000 0.207 351 K C 2.044 178.646 176.600 0.004 0.000 1.049 351 K CA 1.358 57.619 56.287 -0.042 0.000 0.931 351 K CB -0.051 32.328 32.500 -0.201 0.000 0.714 351 K HN 0.323 nan 8.250 nan 0.000 0.440 352 N N 0.842 119.564 118.700 0.036 0.000 2.142 352 N HA -0.176 4.564 4.740 0.000 0.000 0.186 352 N C 2.185 177.772 175.510 0.128 0.000 1.023 352 N CA 1.687 54.794 53.050 0.095 0.000 0.852 352 N CB -0.269 38.275 38.487 0.096 0.000 0.998 352 N HN 0.410 nan 8.380 nan 0.000 0.424 353 E N 1.523 121.775 120.200 0.086 0.000 2.058 353 E HA -0.119 4.231 4.350 0.000 0.000 0.194 353 E C 2.205 178.842 176.600 0.062 0.000 0.997 353 E CA 0.995 57.434 56.400 0.066 0.000 0.801 353 E CB -0.829 28.900 29.700 0.049 0.000 0.746 353 E HN 0.118 nan 8.360 nan 0.000 0.450 354 L N -0.871 120.392 121.223 0.066 0.000 1.970 354 L HA -0.025 4.315 4.340 0.000 0.000 0.212 354 L C 2.490 179.409 176.870 0.082 0.000 1.071 354 L CA 2.193 57.068 54.840 0.059 0.000 0.751 354 L CB -0.719 41.373 42.059 0.054 0.000 0.889 354 L HN 0.511 nan 8.230 nan 0.000 0.432 355 F N -0.169 119.760 119.950 -0.034 0.000 2.120 355 F HA -0.281 4.246 4.527 0.000 0.000 0.300 355 F C 2.597 178.383 175.800 -0.023 0.000 1.095 355 F CA 1.828 59.806 58.000 -0.036 0.000 1.249 355 F CB -0.381 38.589 39.000 -0.050 0.000 0.995 355 F HN 0.035 nan 8.300 nan 0.000 0.480 356 S N 0.236 115.952 115.700 0.027 0.000 2.382 356 S HA -0.169 4.301 4.470 0.000 0.000 0.228 356 S C 1.645 176.186 174.600 -0.099 0.000 1.027 356 S CA 1.309 59.477 58.200 -0.054 0.000 0.991 356 S CB -0.375 62.843 63.200 0.031 0.000 0.823 356 S HN 0.452 nan 8.310 nan 0.000 0.469 357 N N 0.966 119.628 118.700 -0.064 0.000 2.416 357 N HA 0.196 4.936 4.740 0.000 0.000 0.177 357 N C 0.651 176.112 175.510 -0.083 0.000 1.036 357 N CA 0.126 53.142 53.050 -0.057 0.000 0.901 357 N CB -0.366 38.107 38.487 -0.024 0.000 0.976 357 N HN 0.351 nan 8.380 nan 0.000 0.444 358 L N 0.000 121.151 121.223 -0.119 0.000 0.000 358 L HA 0.000 4.340 4.340 0.000 0.000 0.000 358 L CA 0.000 54.766 54.840 -0.124 0.000 0.000 358 L CB 0.000 41.964 42.059 -0.158 0.000 0.000 358 L HN 0.000 nan 8.230 nan 0.000 0.000