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 2xjz_1_J DATA FIRST_RESID 333 DATA SEQUENCE SVPDVMVVGE PTLMGGEFGD EDERLITRLE N 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 333 S HA 0.000 nan 4.470 nan 0.000 0.327 333 S C 0.000 174.601 174.600 0.001 0.000 1.055 333 S CA 0.000 58.201 58.200 0.001 0.000 1.107 333 S CB 0.000 63.201 63.200 0.001 0.000 0.593 334 V N 0.530 120.445 119.914 0.001 0.000 3.626 334 V HA 0.339 4.459 4.120 0.000 0.000 0.518 334 V C -1.267 174.828 176.094 0.001 0.000 0.682 334 V CA 0.056 62.357 62.300 0.001 0.000 2.074 334 V CB -2.284 nan 31.823 nan 0.000 2.490 334 V HN 1.958 nan 8.190 nan 0.000 0.513 335 P HA 0.818 nan 4.420 nan 0.000 0.353 335 P C -2.135 175.166 177.300 0.001 0.000 1.194 335 P CA 0.713 63.814 63.100 0.001 0.000 1.530 335 P CB 1.970 nan 31.700 nan 0.000 2.751 336 D N -0.687 119.714 120.400 0.001 0.000 2.350 336 D HA 0.504 5.144 4.640 0.000 0.000 0.245 336 D C -0.451 175.850 176.300 0.001 0.000 1.036 336 D CA -0.287 53.714 54.000 0.001 0.000 0.848 336 D CB 1.988 42.789 40.800 0.002 0.000 1.307 336 D HN 0.162 nan 8.370 nan 0.000 0.469 337 V N 4.574 124.489 119.914 0.001 0.000 2.427 337 V HA 0.281 4.401 4.120 0.000 0.000 0.268 337 V C 0.349 176.444 176.094 0.001 0.000 1.046 337 V CA 0.205 62.506 62.300 0.001 0.000 0.970 337 V CB 0.501 32.325 31.823 0.001 0.000 1.001 337 V HN 0.611 nan 8.190 nan 0.000 0.476 338 M N 4.581 124.182 119.600 0.002 0.000 2.724 338 M HA 0.607 5.087 4.480 0.000 0.000 0.310 338 M C -0.890 175.411 176.300 0.002 0.000 1.217 338 M CA -0.681 54.620 55.300 0.002 0.000 0.894 338 M CB 2.506 35.107 32.600 0.002 0.000 1.719 338 M HN 0.296 nan 8.290 nan 0.000 0.479 339 V N 1.928 121.843 119.914 0.002 0.000 2.398 339 V HA 0.335 4.455 4.120 0.000 0.000 0.286 339 V C -0.394 175.701 176.094 0.002 0.000 1.026 339 V CA -0.990 61.311 62.300 0.002 0.000 0.868 339 V CB 1.504 33.328 31.823 0.002 0.000 0.982 339 V HN 0.583 nan 8.190 nan 0.000 0.443 340 V N 4.895 124.810 119.914 0.002 0.000 2.585 340 V HA 0.401 4.521 4.120 0.000 0.000 0.296 340 V C 1.065 177.160 176.094 0.002 0.000 1.035 340 V CA 0.749 63.050 62.300 0.002 0.000 1.084 340 V CB 0.652 32.476 31.823 0.002 0.000 0.953 340 V HN 1.020 nan 8.190 nan 0.000 0.483 341 G N 3.793 112.594 108.800 0.002 0.000 2.795 341 G HA2 0.524 4.484 3.960 0.000 0.000 0.267 341 G HA3 0.524 4.484 3.960 0.000 0.000 0.267 341 G C -0.525 174.377 174.900 0.003 0.000 1.362 341 G CA -0.687 44.414 45.100 0.003 0.000 1.048 341 G HN 0.655 nan 8.290 nan 0.000 0.547 342 E N 0.849 121.051 120.200 0.003 0.000 2.343 342 E HA 0.272 4.622 4.350 0.000 0.000 0.269 342 E C -1.614 174.988 176.600 0.003 0.000 1.047 342 E CA -1.117 55.285 56.400 0.003 0.000 0.874 342 E CB 0.836 30.538 29.700 0.003 0.000 1.033 342 E HN 0.303 nan 8.360 nan 0.000 0.409 343 P HA 0.060 nan 4.420 nan 0.000 0.273 343 P C -0.511 176.791 177.300 0.003 0.000 1.250 343 P CA -0.259 62.843 63.100 0.003 0.000 0.793 343 P CB 0.961 32.662 31.700 0.001 0.000 1.011 344 T N -0.868 113.688 114.554 0.004 0.000 2.864 344 T HA 0.496 4.846 4.350 0.000 0.000 0.299 344 T C -0.767 173.935 174.700 0.004 0.000 1.166 344 T CA -0.758 61.345 62.100 0.005 0.000 1.007 344 T CB 0.637 69.510 68.868 0.008 0.000 1.219 344 T HN 0.218 nan 8.240 nan 0.000 0.506 345 L N 4.023 125.248 121.223 0.003 0.000 2.395 345 L HA 0.341 4.681 4.340 0.000 0.000 0.269 345 L C 1.799 178.669 176.870 0.001 0.000 1.133 345 L CA -0.651 54.188 54.840 -0.001 0.000 0.812 345 L CB 0.840 42.896 42.059 -0.005 0.000 1.125 345 L HN 0.848 nan 8.230 nan 0.000 0.452 346 M N 2.649 122.245 119.600 -0.006 0.000 2.082 346 M HA -0.127 4.353 4.480 0.000 0.000 0.258 346 M C 1.671 177.972 176.300 0.000 0.000 1.071 346 M CA 2.463 57.761 55.300 -0.004 0.000 1.103 346 M CB -0.724 31.869 32.600 -0.012 0.000 1.307 346 M HN 0.682 nan 8.290 nan 0.000 0.409 347 G N -1.527 107.258 108.800 -0.025 0.000 2.848 347 G HA2 0.117 4.077 3.960 0.000 0.000 0.208 347 G HA3 0.117 4.077 3.960 0.000 0.000 0.208 347 G C 1.299 176.212 174.900 0.021 0.000 1.152 347 G CA 0.387 45.463 45.100 -0.040 0.000 0.789 347 G HN 0.715 nan 8.290 nan 0.000 0.531 348 G N 0.073 108.891 108.800 0.029 0.000 2.586 348 G HA2 -0.071 3.889 3.960 0.000 0.000 0.215 348 G HA3 -0.071 3.889 3.960 0.000 0.000 0.215 348 G C 1.230 176.173 174.900 0.071 0.000 1.128 348 G CA 0.880 46.007 45.100 0.044 0.000 0.774 348 G HN 0.550 nan 8.290 nan 0.000 0.543 349 E N -1.018 119.240 120.200 0.098 0.000 2.364 349 E HA 0.138 4.488 4.350 0.000 0.000 0.203 349 E C 1.739 178.434 176.600 0.158 0.000 0.888 349 E CA -0.503 55.957 56.400 0.100 0.000 0.989 349 E CB -0.036 29.708 29.700 0.072 0.000 0.985 349 E HN 0.417 nan 8.360 nan 0.000 0.499 350 F N 0.491 120.441 119.950 -0.000 0.000 2.102 350 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 350 F C 0.861 176.661 175.800 -0.000 0.000 1.105 350 F CA 1.134 59.134 58.000 -0.000 0.000 1.239 350 F CB 0.142 39.142 39.000 -0.000 0.000 0.991 350 F HN -0.057 nan 8.300 nan 0.000 0.474 351 G N 0.279 109.532 108.800 0.756 0.000 2.702 351 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 351 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 351 G C -1.385 173.625 174.900 0.184 0.000 1.446 351 G CA -0.340 44.960 45.100 0.334 0.000 0.983 351 G HN 0.247 nan 8.290 nan 0.000 0.520 352 D N 0.643 121.084 120.400 0.068 0.000 2.473 352 D HA 0.067 4.707 4.640 0.000 0.000 0.230 352 D C 1.906 178.225 176.300 0.032 0.000 1.097 352 D CA -0.099 53.931 54.000 0.049 0.000 0.861 352 D CB 0.899 41.716 40.800 0.028 0.000 1.114 352 D HN 0.374 nan 8.370 nan 0.000 0.500 353 E N 1.175 121.384 120.200 0.014 0.000 2.077 353 E HA -0.148 4.202 4.350 0.000 0.000 0.193 353 E C 0.867 177.481 176.600 0.024 0.000 0.989 353 E CA 0.909 57.312 56.400 0.006 0.000 0.800 353 E CB -0.117 29.573 29.700 -0.018 0.000 0.746 353 E HN 0.393 nan 8.360 nan 0.000 0.452 354 D N 1.101 121.530 120.400 0.048 0.000 2.350 354 D HA -0.065 4.575 4.640 0.000 0.000 0.216 354 D C 0.616 176.944 176.300 0.046 0.000 0.968 354 D CA 0.412 54.446 54.000 0.057 0.000 0.894 354 D CB -0.033 40.825 40.800 0.097 0.000 0.909 354 D HN 0.274 nan 8.370 nan 0.000 0.520 355 E N 0.986 121.211 120.200 0.042 0.000 2.354 355 E HA 0.132 4.482 4.350 0.000 0.000 0.269 355 E C -0.084 176.529 176.600 0.022 0.000 1.036 355 E CA -0.309 56.110 56.400 0.032 0.000 0.876 355 E CB 0.714 30.433 29.700 0.031 0.000 1.009 355 E HN -0.158 nan 8.360 nan 0.000 0.416 356 R N 3.230 123.740 120.500 0.017 0.000 2.795 356 R HA 0.487 4.827 4.340 0.000 0.000 0.275 356 R C -0.859 175.447 176.300 0.011 0.000 0.981 356 R CA -0.912 55.196 56.100 0.013 0.000 0.917 356 R CB 1.109 31.416 30.300 0.012 0.000 1.202 356 R HN 0.513 nan 8.270 nan 0.000 0.469 357 L N 3.037 124.265 121.223 0.008 0.000 2.307 357 L HA 0.558 4.898 4.340 0.000 0.000 0.284 357 L C 0.513 177.386 176.870 0.006 0.000 1.023 357 L CA -0.983 53.861 54.840 0.007 0.000 0.810 357 L CB 1.515 43.578 42.059 0.006 0.000 1.231 357 L HN 0.568 nan 8.230 nan 0.000 0.423 358 I N -0.358 120.215 120.570 0.005 0.000 2.371 358 I HA 0.353 4.523 4.170 0.000 0.000 0.290 358 I C -0.266 175.853 176.117 0.004 0.000 1.028 358 I CA 0.149 61.451 61.300 0.004 0.000 1.345 358 I CB 1.115 39.117 38.000 0.004 0.000 1.407 358 I HN 0.436 nan 8.210 nan 0.000 0.501 359 T N 6.440 120.996 114.554 0.003 0.000 2.758 359 T HA 0.419 4.769 4.350 0.000 0.000 0.285 359 T C 0.050 174.751 174.700 0.002 0.000 0.981 359 T CA -0.601 61.500 62.100 0.003 0.000 0.965 359 T CB 0.710 69.579 68.868 0.003 0.000 0.927 359 T HN 0.569 nan 8.240 nan 0.000 0.448 360 R N 3.146 123.647 120.500 0.002 0.000 2.234 360 R HA 0.529 4.869 4.340 0.000 0.000 0.324 360 R C -0.517 175.784 176.300 0.002 0.000 1.054 360 R CA -0.366 55.735 56.100 0.002 0.000 0.912 360 R CB 0.578 30.879 30.300 0.002 0.000 1.030 360 R HN 0.498 nan 8.270 nan 0.000 0.455 361 L N 1.948 123.172 121.223 0.002 0.000 2.323 361 L HA 0.495 4.835 4.340 0.000 0.000 0.265 361 L C -0.080 176.790 176.870 0.001 0.000 1.012 361 L CA -0.868 53.973 54.840 0.001 0.000 0.820 361 L CB 2.200 44.260 42.059 0.001 0.000 1.334 361 L HN 0.476 nan 8.230 nan 0.000 0.427 362 E N 1.136 121.337 120.200 0.001 0.000 2.210 362 E HA 0.276 4.626 4.350 0.000 0.000 0.266 362 E C -0.993 175.608 176.600 0.001 0.000 0.883 362 E CA -0.721 55.680 56.400 0.001 0.000 0.761 362 E CB 2.309 32.010 29.700 0.001 0.000 1.156 362 E HN 0.401 nan 8.360 nan 0.000 0.412 363 N N 0.000 118.701 118.700 0.001 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 53.050 53.050 0.001 0.000 0.885 363 N CB 0.000 38.487 38.487 0.001 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667