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 2wqj_1_R DATA FIRST_RESID 352 DATA SEQUENCE EDTYYLQVRG RENFEILMKL KESLELMEL 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 352 E HA 0.000 nan 4.350 nan 0.000 0.291 352 E C 0.000 176.480 176.600 -0.200 0.000 1.382 352 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 352 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 353 D N 0.937 121.186 120.400 -0.251 0.000 2.643 353 D HA 0.155 4.795 4.640 -0.000 0.000 0.244 353 D C -1.074 174.850 176.300 -0.626 0.000 1.257 353 D CA 0.448 54.252 54.000 -0.326 0.000 0.831 353 D CB 0.698 41.467 40.800 -0.051 0.000 1.043 353 D HN -0.126 nan 8.370 nan 0.000 0.488 354 T N 0.193 114.253 114.554 -0.822 0.000 2.792 354 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 354 T C -0.923 173.261 174.700 -0.861 0.000 0.990 354 T CA -0.361 61.347 62.100 -0.654 0.000 0.960 354 T CB 0.853 69.514 68.868 -0.344 0.000 0.939 354 T HN -0.081 nan 8.240 nan 0.000 0.439 355 Y N 0.777 120.934 120.300 -0.238 0.000 2.602 355 Y HA 0.618 5.168 4.550 -0.000 0.000 0.342 355 Y C -0.902 174.739 175.900 -0.433 0.000 1.029 355 Y CA -1.422 56.569 58.100 -0.182 0.000 1.080 355 Y CB 1.492 39.917 38.460 -0.059 0.000 1.284 355 Y HN 0.533 nan 8.280 nan 0.000 0.485 356 Y N 1.568 121.985 120.300 0.194 0.000 2.338 356 Y HA 0.415 4.965 4.550 -0.000 0.000 0.328 356 Y C -0.708 175.261 175.900 0.116 0.000 0.965 356 Y CA -0.833 57.343 58.100 0.127 0.000 1.208 356 Y CB 1.375 39.888 38.460 0.088 0.000 1.132 356 Y HN 0.378 nan 8.280 nan 0.000 0.469 357 L N 4.228 125.569 121.223 0.196 0.000 2.319 357 L HA 0.281 4.621 4.340 -0.000 0.000 0.280 357 L C 0.045 177.012 176.870 0.162 0.000 1.099 357 L CA 0.038 54.964 54.840 0.144 0.000 0.828 357 L CB 0.839 42.958 42.059 0.099 0.000 1.150 357 L HN 0.655 nan 8.230 nan 0.000 0.442 358 Q N 3.760 123.633 119.800 0.123 0.000 2.288 358 Q HA 0.528 4.868 4.340 -0.000 0.000 0.258 358 Q C -1.601 174.456 176.000 0.095 0.000 0.957 358 Q CA -0.442 55.422 55.803 0.101 0.000 0.919 358 Q CB 0.947 29.728 28.738 0.071 0.000 1.185 358 Q HN 0.604 nan 8.270 nan 0.000 0.408 359 V N 4.864 124.841 119.914 0.105 0.000 2.569 359 V HA 0.361 4.481 4.120 -0.000 0.000 0.301 359 V C -0.513 175.631 176.094 0.082 0.000 1.044 359 V CA -0.847 61.520 62.300 0.112 0.000 0.874 359 V CB 1.686 33.626 31.823 0.194 0.000 1.002 359 V HN 0.775 nan 8.190 nan 0.000 0.424 360 R N 3.303 123.839 120.500 0.060 0.000 2.267 360 R HA 0.581 4.921 4.340 -0.000 0.000 0.319 360 R C 0.419 176.749 176.300 0.050 0.000 1.067 360 R CA 1.040 57.164 56.100 0.041 0.000 0.936 360 R CB 0.591 30.908 30.300 0.029 0.000 1.006 360 R HN 1.379 nan 8.270 nan 0.000 0.452 361 G N 2.948 111.771 108.800 0.037 0.000 2.785 361 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 361 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 361 G C 0.074 175.023 174.900 0.082 0.000 1.155 361 G CA -0.081 45.045 45.100 0.044 0.000 0.760 361 G HN 0.775 nan 8.290 nan 0.000 0.624 362 R N 0.530 121.072 120.500 0.069 0.000 2.092 362 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 362 R C 2.298 178.705 176.300 0.178 0.000 1.119 362 R CA 1.925 58.102 56.100 0.129 0.000 0.970 362 R CB -0.219 30.127 30.300 0.077 0.000 0.864 362 R HN 0.771 nan 8.270 nan 0.000 0.440 363 E N 0.333 120.597 120.200 0.106 0.000 2.023 363 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 363 E C 1.297 177.946 176.600 0.081 0.000 1.003 363 E CA 1.626 58.074 56.400 0.080 0.000 0.809 363 E CB -0.054 29.676 29.700 0.051 0.000 0.755 363 E HN 0.359 nan 8.360 nan 0.000 0.449 364 N N 0.051 118.804 118.700 0.088 0.000 2.244 364 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 364 N C 1.580 177.147 175.510 0.095 0.000 1.016 364 N CA 0.826 53.919 53.050 0.073 0.000 0.866 364 N CB -0.585 37.942 38.487 0.067 0.000 0.980 364 N HN 0.221 nan 8.380 nan 0.000 0.430 365 F N 2.632 122.590 119.950 0.014 0.000 2.069 365 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 365 F C 2.047 177.856 175.800 0.016 0.000 1.113 365 F CA 1.522 59.533 58.000 0.018 0.000 1.214 365 F CB -0.086 38.926 39.000 0.021 0.000 0.978 365 F HN -0.045 nan 8.300 nan 0.000 0.474 366 E N 0.650 120.826 120.200 -0.041 0.000 2.106 366 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 366 E C 2.490 179.003 176.600 -0.146 0.000 0.984 366 E CA 1.557 57.867 56.400 -0.150 0.000 0.806 366 E CB -0.496 29.218 29.700 0.024 0.000 0.750 366 E HN 0.540 nan 8.360 nan 0.000 0.458 367 I N 0.891 121.416 120.570 -0.076 0.000 2.202 367 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 367 I C 2.473 178.535 176.117 -0.092 0.000 1.091 367 I CA 0.873 62.136 61.300 -0.062 0.000 1.368 367 I CB -0.259 37.726 38.000 -0.025 0.000 1.058 367 I HN 0.026 nan 8.210 nan 0.000 0.410 368 L N -0.228 120.929 121.223 -0.110 0.000 2.131 368 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 368 L C 2.633 179.400 176.870 -0.172 0.000 1.092 368 L CA 1.134 55.907 54.840 -0.112 0.000 0.759 368 L CB -0.385 41.629 42.059 -0.074 0.000 0.903 368 L HN 0.349 nan 8.230 nan 0.000 0.435 369 M N -0.374 119.046 119.600 -0.300 0.000 2.080 369 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 369 M C 2.304 178.508 176.300 -0.160 0.000 1.068 369 M CA 1.723 56.849 55.300 -0.291 0.000 1.109 369 M CB -0.025 32.317 32.600 -0.431 0.000 1.342 369 M HN 0.032 nan 8.290 nan 0.000 0.405 370 K N 0.609 120.930 120.400 -0.132 0.000 2.063 370 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 370 K C 1.923 178.485 176.600 -0.063 0.000 1.048 370 K CA 1.391 57.630 56.287 -0.081 0.000 0.928 370 K CB -0.876 31.587 32.500 -0.063 0.000 0.713 370 K HN 0.463 nan 8.250 nan 0.000 0.442 371 L N 0.886 122.070 121.223 -0.064 0.000 2.093 371 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 371 L C 2.688 179.531 176.870 -0.046 0.000 1.085 371 L CA 1.181 55.993 54.840 -0.047 0.000 0.755 371 L CB -0.429 41.605 42.059 -0.042 0.000 0.904 371 L HN 0.208 nan 8.230 nan 0.000 0.435 372 K N 0.775 121.139 120.400 -0.060 0.000 2.032 372 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 372 K C 1.917 178.491 176.600 -0.043 0.000 1.048 372 K CA 1.800 58.056 56.287 -0.051 0.000 0.927 372 K CB 0.008 32.470 32.500 -0.064 0.000 0.712 372 K HN 0.308 nan 8.250 nan 0.000 0.441 373 E N -0.026 120.145 120.200 -0.049 0.000 2.153 373 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 373 E C 2.018 178.601 176.600 -0.029 0.000 0.988 373 E CA 1.411 57.788 56.400 -0.038 0.000 0.811 373 E CB 0.091 29.767 29.700 -0.040 0.000 0.746 373 E HN 0.258 nan 8.360 nan 0.000 0.466 374 S N 0.841 116.522 115.700 -0.030 0.000 2.356 374 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 374 S C 1.830 176.418 174.600 -0.020 0.000 1.032 374 S CA 0.601 58.787 58.200 -0.023 0.000 1.005 374 S CB -0.123 63.063 63.200 -0.024 0.000 0.867 374 S HN 0.161 nan 8.310 nan 0.000 0.449 375 L N 1.829 123.039 121.223 -0.022 0.000 2.012 375 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 375 L C 2.401 179.262 176.870 -0.015 0.000 1.073 375 L CA 1.838 56.668 54.840 -0.017 0.000 0.748 375 L CB -1.453 40.595 42.059 -0.018 0.000 0.891 375 L HN 0.416 nan 8.230 nan 0.000 0.431 376 E N -0.469 119.721 120.200 -0.017 0.000 2.110 376 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 376 E C 2.366 178.959 176.600 -0.013 0.000 0.988 376 E CA 0.801 57.192 56.400 -0.014 0.000 0.804 376 E CB -0.083 29.607 29.700 -0.017 0.000 0.745 376 E HN 0.429 nan 8.360 nan 0.000 0.458 377 L N 0.178 121.392 121.223 -0.014 0.000 2.046 377 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 377 L C 2.520 179.384 176.870 -0.010 0.000 1.077 377 L CA 1.106 55.939 54.840 -0.012 0.000 0.747 377 L CB -0.380 41.671 42.059 -0.013 0.000 0.896 377 L HN 0.230 nan 8.230 nan 0.000 0.432 378 M N -0.790 118.804 119.600 -0.010 0.000 2.279 378 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 378 M C 1.457 177.752 176.300 -0.008 0.000 1.062 378 M CA 1.524 56.819 55.300 -0.009 0.000 1.099 378 M CB -0.329 32.266 32.600 -0.009 0.000 1.394 378 M HN 0.203 nan 8.290 nan 0.000 0.426 379 E N 0.241 120.436 120.200 -0.008 0.000 2.479 379 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 379 E C 0.397 176.993 176.600 -0.006 0.000 1.049 379 E CA -0.272 56.124 56.400 -0.006 0.000 0.870 379 E CB 0.275 29.971 29.700 -0.006 0.000 0.944 379 E HN 0.436 nan 8.360 nan 0.000 0.492 380 L N 0.000 121.219 121.223 -0.006 0.000 0.000 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 380 L CA 0.000 54.837 54.840 -0.006 0.000 0.000 380 L CB 0.000 42.055 42.059 -0.006 0.000 0.000 380 L HN 0.000 nan 8.230 nan 0.000 0.000