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_I DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMELVP 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.261 176.300 -0.065 0.000 2.045 353 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 353 D CB 0.000 40.810 40.800 0.018 0.000 0.688 354 T N 0.660 115.058 114.554 -0.260 0.000 2.794 354 T HA 0.585 4.935 4.350 0.000 0.000 0.280 354 T C -0.795 173.606 174.700 -0.498 0.000 0.987 354 T CA -0.179 61.770 62.100 -0.253 0.000 0.993 354 T CB 1.156 69.919 68.868 -0.174 0.000 0.939 354 T HN -0.120 nan 8.240 nan 0.000 0.449 355 Y N 0.934 121.081 120.300 -0.255 0.000 2.602 355 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 355 Y C -0.832 174.824 175.900 -0.406 0.000 1.029 355 Y CA -1.294 56.702 58.100 -0.174 0.000 1.080 355 Y CB 1.598 40.014 38.460 -0.072 0.000 1.284 355 Y HN 0.563 nan 8.280 nan 0.000 0.485 356 Y N 1.693 122.102 120.300 0.182 0.000 2.338 356 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 356 Y C -1.102 174.868 175.900 0.117 0.000 0.968 356 Y CA -0.874 57.300 58.100 0.122 0.000 1.123 356 Y CB 1.768 40.274 38.460 0.076 0.000 1.165 356 Y HN 0.383 nan 8.280 nan 0.000 0.452 357 L N 5.998 127.353 121.223 0.220 0.000 2.276 357 L HA 0.397 4.737 4.340 0.000 0.000 0.286 357 L C -0.426 176.547 176.870 0.172 0.000 1.024 357 L CA -0.803 54.131 54.840 0.158 0.000 0.826 357 L CB 0.651 42.769 42.059 0.099 0.000 1.211 357 L HN 0.581 nan 8.230 nan 0.000 0.422 358 Q N 4.838 124.721 119.800 0.138 0.000 2.311 358 Q HA 0.318 4.658 4.340 0.000 0.000 0.272 358 Q C -1.291 174.774 176.000 0.108 0.000 1.012 358 Q CA -0.165 55.706 55.803 0.112 0.000 0.891 358 Q CB 1.219 30.001 28.738 0.074 0.000 1.201 358 Q HN 0.414 nan 8.270 nan 0.000 0.391 359 V N 3.596 123.583 119.914 0.121 0.000 2.638 359 V HA 0.430 4.550 4.120 0.000 0.000 0.306 359 V C -0.041 176.104 176.094 0.085 0.000 1.052 359 V CA -0.901 61.474 62.300 0.125 0.000 0.885 359 V CB 1.832 33.786 31.823 0.218 0.000 0.999 359 V HN 0.870 nan 8.190 nan 0.000 0.424 360 R N 3.229 123.767 120.500 0.064 0.000 2.216 360 R HA 0.593 4.933 4.340 0.000 0.000 0.332 360 R C 0.229 176.559 176.300 0.050 0.000 1.056 360 R CA 0.834 56.959 56.100 0.042 0.000 0.901 360 R CB 0.580 30.898 30.300 0.031 0.000 1.039 360 R HN 1.280 nan 8.270 nan 0.000 0.456 361 G N 3.315 112.139 108.800 0.039 0.000 2.907 361 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 361 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 361 G C 0.036 174.984 174.900 0.080 0.000 1.115 361 G CA -0.092 45.035 45.100 0.045 0.000 0.760 361 G HN 0.787 nan 8.290 nan 0.000 0.620 362 R N 0.901 121.439 120.500 0.063 0.000 2.115 362 R HA -0.016 4.324 4.340 0.000 0.000 0.230 362 R C 2.048 178.451 176.300 0.171 0.000 1.111 362 R CA 2.060 58.226 56.100 0.111 0.000 0.976 362 R CB -0.186 30.148 30.300 0.057 0.000 0.870 362 R HN 0.694 nan 8.270 nan 0.000 0.445 363 E N 0.227 120.490 120.200 0.104 0.000 2.031 363 E HA -0.178 4.172 4.350 0.000 0.000 0.193 363 E C 1.483 178.133 176.600 0.084 0.000 0.994 363 E CA 1.571 58.021 56.400 0.082 0.000 0.800 363 E CB 0.057 29.788 29.700 0.051 0.000 0.752 363 E HN 0.376 nan 8.360 nan 0.000 0.447 364 N N -0.118 118.636 118.700 0.090 0.000 2.244 364 N HA -0.147 4.593 4.740 0.000 0.000 0.183 364 N C 1.499 177.069 175.510 0.100 0.000 1.016 364 N CA 0.660 53.756 53.050 0.075 0.000 0.866 364 N CB -0.381 38.147 38.487 0.069 0.000 0.980 364 N HN 0.174 nan 8.380 nan 0.000 0.430 365 F N 2.409 122.367 119.950 0.014 0.000 2.095 365 F HA -0.153 4.374 4.527 0.000 0.000 0.298 365 F C 2.070 177.879 175.800 0.014 0.000 1.104 365 F CA 1.459 59.469 58.000 0.017 0.000 1.232 365 F CB 0.001 39.014 39.000 0.020 0.000 0.987 365 F HN -0.054 nan 8.300 nan 0.000 0.475 366 E N 0.610 120.813 120.200 0.004 0.000 2.106 366 E HA -0.152 4.198 4.350 0.000 0.000 0.192 366 E C 2.471 178.997 176.600 -0.124 0.000 0.984 366 E CA 1.413 57.751 56.400 -0.103 0.000 0.806 366 E CB -0.452 29.275 29.700 0.045 0.000 0.750 366 E HN 0.526 nan 8.360 nan 0.000 0.458 367 I N 0.879 121.411 120.570 -0.063 0.000 2.179 367 I HA -0.283 3.887 4.170 0.000 0.000 0.242 367 I C 2.443 178.505 176.117 -0.091 0.000 1.088 367 I CA 1.001 62.267 61.300 -0.056 0.000 1.357 367 I CB -0.261 37.726 38.000 -0.022 0.000 1.051 367 I HN 0.036 nan 8.210 nan 0.000 0.409 368 L N -0.348 120.807 121.223 -0.114 0.000 2.141 368 L HA -0.213 4.127 4.340 0.000 0.000 0.209 368 L C 2.618 179.382 176.870 -0.177 0.000 1.094 368 L CA 1.092 55.860 54.840 -0.120 0.000 0.763 368 L CB -0.406 41.599 42.059 -0.090 0.000 0.908 368 L HN 0.345 nan 8.230 nan 0.000 0.437 369 M N -0.270 119.151 119.600 -0.298 0.000 2.108 369 M HA -0.221 4.259 4.480 0.000 0.000 0.261 369 M C 2.155 178.358 176.300 -0.162 0.000 1.066 369 M CA 1.720 56.846 55.300 -0.292 0.000 1.107 369 M CB -0.012 32.329 32.600 -0.432 0.000 1.356 369 M HN 0.060 nan 8.290 nan 0.000 0.406 370 K N 0.516 120.838 120.400 -0.130 0.000 2.155 370 K HA -0.023 4.297 4.320 0.000 0.000 0.203 370 K C 1.948 178.508 176.600 -0.066 0.000 1.052 370 K CA 1.111 57.349 56.287 -0.081 0.000 0.948 370 K CB -0.654 31.809 32.500 -0.062 0.000 0.728 370 K HN 0.452 nan 8.250 nan 0.000 0.448 371 L N 1.107 122.288 121.223 -0.070 0.000 2.093 371 L HA -0.112 4.228 4.340 0.000 0.000 0.208 371 L C 2.708 179.545 176.870 -0.055 0.000 1.085 371 L CA 1.128 55.936 54.840 -0.054 0.000 0.755 371 L CB -0.383 41.647 42.059 -0.049 0.000 0.904 371 L HN 0.187 nan 8.230 nan 0.000 0.435 372 K N 0.649 121.008 120.400 -0.068 0.000 2.063 372 K HA -0.235 4.085 4.320 0.000 0.000 0.208 372 K C 1.887 178.456 176.600 -0.052 0.000 1.048 372 K CA 1.758 58.008 56.287 -0.062 0.000 0.928 372 K CB 0.021 32.475 32.500 -0.075 0.000 0.713 372 K HN 0.335 nan 8.250 nan 0.000 0.442 373 E N -0.023 120.145 120.200 -0.054 0.000 2.106 373 E HA -0.121 4.230 4.350 0.000 0.000 0.192 373 E C 2.074 178.653 176.600 -0.034 0.000 0.984 373 E CA 1.330 57.705 56.400 -0.042 0.000 0.806 373 E CB 0.067 29.742 29.700 -0.042 0.000 0.750 373 E HN 0.255 nan 8.360 nan 0.000 0.458 374 S N 1.118 116.798 115.700 -0.035 0.000 2.359 374 S HA -0.170 4.300 4.470 0.000 0.000 0.224 374 S C 2.019 176.603 174.600 -0.026 0.000 1.035 374 S CA 0.920 59.103 58.200 -0.028 0.000 1.018 374 S CB -0.274 62.909 63.200 -0.028 0.000 0.876 374 S HN 0.193 nan 8.310 nan 0.000 0.448 375 L N 1.170 122.374 121.223 -0.030 0.000 2.012 375 L HA -0.188 4.152 4.340 0.000 0.000 0.210 375 L C 2.617 179.472 176.870 -0.026 0.000 1.073 375 L CA 1.487 56.310 54.840 -0.029 0.000 0.748 375 L CB -0.639 41.400 42.059 -0.033 0.000 0.891 375 L HN 0.372 nan 8.230 nan 0.000 0.431 376 E N 0.018 120.202 120.200 -0.027 0.000 2.077 376 E HA -0.213 4.137 4.350 0.000 0.000 0.193 376 E C 2.340 178.929 176.600 -0.019 0.000 0.989 376 E CA 1.040 57.427 56.400 -0.023 0.000 0.800 376 E CB -0.130 29.556 29.700 -0.023 0.000 0.746 376 E HN 0.438 nan 8.360 nan 0.000 0.452 377 L N 0.224 121.436 121.223 -0.019 0.000 2.046 377 L HA -0.200 4.140 4.340 0.000 0.000 0.208 377 L C 2.592 179.454 176.870 -0.014 0.000 1.077 377 L CA 1.095 55.926 54.840 -0.015 0.000 0.747 377 L CB -0.380 41.670 42.059 -0.016 0.000 0.896 377 L HN 0.224 nan 8.230 nan 0.000 0.432 378 M N -0.570 119.020 119.600 -0.016 0.000 2.108 378 M HA -0.232 4.248 4.480 0.000 0.000 0.261 378 M C 2.028 178.320 176.300 -0.014 0.000 1.066 378 M CA 1.772 57.064 55.300 -0.014 0.000 1.107 378 M CB -0.431 32.160 32.600 -0.016 0.000 1.356 378 M HN 0.197 nan 8.290 nan 0.000 0.406 379 E N 0.211 120.402 120.200 -0.015 0.000 2.268 379 E HA -0.086 4.264 4.350 0.000 0.000 0.195 379 E C 1.745 178.338 176.600 -0.011 0.000 0.995 379 E CA 0.731 57.123 56.400 -0.014 0.000 0.836 379 E CB -0.049 29.642 29.700 -0.016 0.000 0.763 379 E HN 0.514 nan 8.360 nan 0.000 0.491 380 L N 0.609 121.826 121.223 -0.011 0.000 2.509 380 L HA 0.061 4.401 4.340 0.000 0.000 0.222 380 L C 0.395 177.260 176.870 -0.008 0.000 1.123 380 L CA -0.277 54.557 54.840 -0.009 0.000 0.856 380 L CB 0.455 42.509 42.059 -0.009 0.000 0.985 380 L HN -0.076 nan 8.230 nan 0.000 0.456 381 V N 1.822 121.731 119.914 -0.008 0.000 2.509 381 V HA 0.363 4.483 4.120 0.000 0.000 0.297 381 V C -1.049 175.041 176.094 -0.006 0.000 1.014 381 V CA 0.269 62.565 62.300 -0.007 0.000 1.127 381 V CB -0.538 31.280 31.823 -0.008 0.000 0.925 381 V HN 0.383 nan 8.190 nan 0.000 0.480 382 P HA 0.000 nan 4.420 nan 0.000 0.216 382 P CA 0.000 nan 63.100 nan 0.000 0.800 382 P CB 0.000 nan 31.700 nan 0.000 0.726