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_M DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMEL 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 0.000 176.262 176.300 -0.063 0.000 2.045 353 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 353 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 354 T N 3.352 117.801 114.554 -0.175 0.000 2.749 354 T HA 0.481 4.831 4.350 0.000 0.000 0.287 354 T C -0.558 173.963 174.700 -0.298 0.000 0.970 354 T CA -0.186 61.818 62.100 -0.161 0.000 0.980 354 T CB 0.254 69.050 68.868 -0.120 0.000 0.924 354 T HN 0.129 nan 8.240 nan 0.000 0.456 355 Y N 1.410 121.605 120.300 -0.176 0.000 2.487 355 Y HA 0.550 5.101 4.550 0.000 0.000 0.337 355 Y C -0.500 175.215 175.900 -0.308 0.000 1.076 355 Y CA -1.309 56.722 58.100 -0.115 0.000 1.115 355 Y CB 1.250 39.678 38.460 -0.054 0.000 1.235 355 Y HN 0.551 nan 8.280 nan 0.000 0.468 356 Y N 2.285 122.690 120.300 0.174 0.000 2.328 356 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 356 Y C -0.715 175.258 175.900 0.122 0.000 0.960 356 Y CA -0.883 57.292 58.100 0.125 0.000 1.134 356 Y CB 1.496 40.001 38.460 0.075 0.000 1.166 356 Y HN 0.421 nan 8.280 nan 0.000 0.464 357 L N 5.799 127.146 121.223 0.206 0.000 2.276 357 L HA 0.367 4.707 4.340 0.000 0.000 0.286 357 L C -0.202 176.763 176.870 0.158 0.000 1.061 357 L CA -0.557 54.373 54.840 0.150 0.000 0.807 357 L CB 0.700 42.814 42.059 0.091 0.000 1.177 357 L HN 0.592 nan 8.230 nan 0.000 0.429 358 Q N 4.907 124.780 119.800 0.121 0.000 2.314 358 Q HA 0.381 4.721 4.340 0.000 0.000 0.258 358 Q C -1.482 174.572 176.000 0.091 0.000 0.954 358 Q CA -0.384 55.476 55.803 0.096 0.000 0.890 358 Q CB 1.486 30.264 28.738 0.066 0.000 1.210 358 Q HN 0.472 nan 8.270 nan 0.000 0.410 359 V N 3.407 123.377 119.914 0.093 0.000 2.612 359 V HA 0.375 4.495 4.120 0.000 0.000 0.301 359 V C -0.156 175.983 176.094 0.074 0.000 1.059 359 V CA -0.843 61.519 62.300 0.103 0.000 0.886 359 V CB 1.723 33.655 31.823 0.182 0.000 1.007 359 V HN 0.881 nan 8.190 nan 0.000 0.426 360 R N 3.429 123.963 120.500 0.057 0.000 2.316 360 R HA 0.571 4.911 4.340 0.000 0.000 0.314 360 R C 0.372 176.703 176.300 0.052 0.000 1.069 360 R CA 1.045 57.170 56.100 0.041 0.000 0.959 360 R CB 0.522 30.840 30.300 0.031 0.000 0.987 360 R HN 1.358 nan 8.270 nan 0.000 0.446 361 G N 3.045 111.872 108.800 0.044 0.000 2.895 361 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 361 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 361 G C 0.064 175.017 174.900 0.088 0.000 1.108 361 G CA -0.111 45.020 45.100 0.051 0.000 0.761 361 G HN 0.773 nan 8.290 nan 0.000 0.611 362 R N 0.720 121.267 120.500 0.077 0.000 2.081 362 R HA -0.086 4.254 4.340 0.000 0.000 0.235 362 R C 2.397 178.800 176.300 0.172 0.000 1.131 362 R CA 2.004 58.182 56.100 0.131 0.000 0.960 362 R CB -0.244 30.105 30.300 0.082 0.000 0.856 362 R HN 0.795 nan 8.270 nan 0.000 0.436 363 E N 0.280 120.541 120.200 0.102 0.000 2.065 363 E HA -0.270 4.080 4.350 0.000 0.000 0.201 363 E C 1.364 178.008 176.600 0.073 0.000 1.016 363 E CA 1.843 58.288 56.400 0.075 0.000 0.818 363 E CB -0.088 29.640 29.700 0.047 0.000 0.749 363 E HN 0.342 nan 8.360 nan 0.000 0.453 364 N N -0.069 118.681 118.700 0.082 0.000 2.188 364 N HA -0.138 4.602 4.740 0.000 0.000 0.184 364 N C 1.574 177.135 175.510 0.084 0.000 1.018 364 N CA 1.019 54.109 53.050 0.066 0.000 0.858 364 N CB -0.626 37.900 38.487 0.064 0.000 0.989 364 N HN 0.246 nan 8.380 nan 0.000 0.426 365 F N 2.568 122.526 119.950 0.013 0.000 2.091 365 F HA -0.180 4.347 4.527 0.000 0.000 0.299 365 F C 2.088 177.897 175.800 0.015 0.000 1.103 365 F CA 1.495 59.506 58.000 0.018 0.000 1.228 365 F CB -0.096 38.918 39.000 0.022 0.000 0.984 365 F HN -0.066 nan 8.300 nan 0.000 0.477 366 E N 0.829 120.972 120.200 -0.096 0.000 2.051 366 E HA -0.203 4.147 4.350 0.000 0.000 0.192 366 E C 2.475 178.959 176.600 -0.193 0.000 0.991 366 E CA 1.803 58.088 56.400 -0.192 0.000 0.799 366 E CB -0.664 29.037 29.700 0.002 0.000 0.748 366 E HN 0.540 nan 8.360 nan 0.000 0.449 367 I N 0.943 121.451 120.570 -0.103 0.000 2.163 367 I HA -0.284 3.886 4.170 0.000 0.000 0.243 367 I C 2.489 178.535 176.117 -0.117 0.000 1.085 367 I CA 0.989 62.239 61.300 -0.083 0.000 1.347 367 I CB -0.334 37.643 38.000 -0.039 0.000 1.044 367 I HN 0.035 nan 8.210 nan 0.000 0.408 368 L N -0.693 120.446 121.223 -0.140 0.000 2.191 368 L HA -0.218 4.122 4.340 0.000 0.000 0.212 368 L C 2.570 179.324 176.870 -0.193 0.000 1.103 368 L CA 0.890 55.648 54.840 -0.135 0.000 0.769 368 L CB -0.379 41.624 42.059 -0.093 0.000 0.908 368 L HN 0.289 nan 8.230 nan 0.000 0.438 369 M N -0.188 119.213 119.600 -0.332 0.000 2.086 369 M HA -0.180 4.300 4.480 0.000 0.000 0.261 369 M C 2.230 178.426 176.300 -0.174 0.000 1.067 369 M CA 1.773 56.882 55.300 -0.318 0.000 1.116 369 M CB -0.212 32.098 32.600 -0.484 0.000 1.348 369 M HN -0.077 nan 8.290 nan 0.000 0.407 370 K N 0.037 120.348 120.400 -0.147 0.000 2.057 370 K HA -0.068 4.252 4.320 0.000 0.000 0.207 370 K C 2.070 178.626 176.600 -0.074 0.000 1.049 370 K CA 1.467 57.700 56.287 -0.091 0.000 0.931 370 K CB -1.090 31.366 32.500 -0.073 0.000 0.714 370 K HN 0.416 nan 8.250 nan 0.000 0.440 371 L N 1.040 122.216 121.223 -0.077 0.000 2.046 371 L HA -0.152 4.188 4.340 0.000 0.000 0.208 371 L C 2.707 179.543 176.870 -0.058 0.000 1.077 371 L CA 1.262 56.067 54.840 -0.059 0.000 0.747 371 L CB -0.424 41.602 42.059 -0.055 0.000 0.896 371 L HN 0.219 nan 8.230 nan 0.000 0.432 372 K N 0.669 121.026 120.400 -0.071 0.000 2.032 372 K HA -0.230 4.091 4.320 0.000 0.000 0.209 372 K C 1.907 178.476 176.600 -0.051 0.000 1.048 372 K CA 1.779 58.028 56.287 -0.062 0.000 0.927 372 K CB 0.022 32.478 32.500 -0.072 0.000 0.712 372 K HN 0.332 nan 8.250 nan 0.000 0.441 373 E N 0.025 120.193 120.200 -0.055 0.000 2.110 373 E HA -0.129 4.221 4.350 0.000 0.000 0.193 373 E C 2.081 178.660 176.600 -0.034 0.000 0.988 373 E CA 1.426 57.801 56.400 -0.041 0.000 0.804 373 E CB 0.049 29.724 29.700 -0.043 0.000 0.745 373 E HN 0.233 nan 8.360 nan 0.000 0.458 374 S N 0.969 116.647 115.700 -0.036 0.000 2.353 374 S HA -0.172 4.298 4.470 0.000 0.000 0.222 374 S C 1.889 176.473 174.600 -0.027 0.000 1.035 374 S CA 0.812 58.994 58.200 -0.030 0.000 1.025 374 S CB -0.294 62.888 63.200 -0.031 0.000 0.902 374 S HN 0.096 nan 8.310 nan 0.000 0.440 375 L N 1.826 123.030 121.223 -0.031 0.000 2.013 375 L HA -0.155 4.185 4.340 0.000 0.000 0.212 375 L C 2.258 179.112 176.870 -0.025 0.000 1.073 375 L CA 1.805 56.627 54.840 -0.029 0.000 0.753 375 L CB -0.839 41.199 42.059 -0.035 0.000 0.890 375 L HN 0.325 nan 8.230 nan 0.000 0.432 376 E N -1.139 119.045 120.200 -0.026 0.000 2.153 376 E HA -0.210 4.140 4.350 0.000 0.000 0.194 376 E C 2.269 178.859 176.600 -0.017 0.000 0.988 376 E CA 1.084 57.471 56.400 -0.021 0.000 0.811 376 E CB -0.156 29.532 29.700 -0.021 0.000 0.746 376 E HN 0.461 nan 8.360 nan 0.000 0.466 377 L N 0.059 121.271 121.223 -0.018 0.000 2.044 377 L HA -0.147 4.193 4.340 0.000 0.000 0.205 377 L C 2.492 179.354 176.870 -0.014 0.000 1.075 377 L CA 0.960 55.791 54.840 -0.015 0.000 0.747 377 L CB -0.295 41.755 42.059 -0.015 0.000 0.903 377 L HN 0.197 nan 8.230 nan 0.000 0.435 378 M N -0.692 118.898 119.600 -0.016 0.000 2.202 378 M HA -0.218 4.262 4.480 0.000 0.000 0.262 378 M C 1.916 178.208 176.300 -0.013 0.000 1.063 378 M CA 1.693 56.984 55.300 -0.014 0.000 1.097 378 M CB -0.414 32.176 32.600 -0.016 0.000 1.382 378 M HN 0.221 nan 8.290 nan 0.000 0.413 379 E N 0.129 120.320 120.200 -0.014 0.000 2.230 379 E HA 0.098 4.448 4.350 0.000 0.000 0.192 379 E C 0.785 177.379 176.600 -0.010 0.000 0.987 379 E CA 0.008 56.400 56.400 -0.013 0.000 0.841 379 E CB 0.213 29.904 29.700 -0.015 0.000 0.783 379 E HN 0.405 nan 8.360 nan 0.000 0.481 380 L N 0.000 121.217 121.223 -0.010 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 380 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502