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_P 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 0.000 176.250 176.300 -0.083 0.000 2.045 353 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 353 D CB 0.000 40.709 40.800 -0.152 0.000 0.688 354 T N 1.640 116.117 114.554 -0.127 0.000 2.737 354 T HA 0.353 4.703 4.350 0.000 0.000 0.296 354 T C -0.573 173.985 174.700 -0.237 0.000 0.922 354 T CA 0.082 62.102 62.100 -0.132 0.000 1.079 354 T CB -0.296 68.497 68.868 -0.126 0.000 0.892 354 T HN 0.150 nan 8.240 nan 0.000 0.514 355 Y N 1.756 121.956 120.300 -0.167 0.000 2.480 355 Y HA 0.535 5.085 4.550 0.000 0.000 0.323 355 Y C -0.264 175.460 175.900 -0.294 0.000 1.267 355 Y CA -1.041 57.000 58.100 -0.098 0.000 1.336 355 Y CB 0.990 39.425 38.460 -0.042 0.000 1.361 355 Y HN 0.520 nan 8.280 nan 0.000 0.518 356 Y N 1.086 121.507 120.300 0.201 0.000 2.354 356 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 356 Y C -1.135 174.838 175.900 0.123 0.000 1.011 356 Y CA -0.888 57.290 58.100 0.130 0.000 1.099 356 Y CB 1.642 40.152 38.460 0.084 0.000 1.179 356 Y HN 0.355 nan 8.280 nan 0.000 0.442 357 L N 4.352 125.706 121.223 0.219 0.000 2.264 357 L HA 0.444 4.784 4.340 0.000 0.000 0.289 357 L C -0.184 176.787 176.870 0.169 0.000 1.044 357 L CA -0.242 54.691 54.840 0.156 0.000 0.807 357 L CB 1.242 43.358 42.059 0.095 0.000 1.192 357 L HN 0.668 nan 8.230 nan 0.000 0.425 358 Q N 3.727 123.606 119.800 0.131 0.000 2.296 358 Q HA 0.477 4.817 4.340 0.000 0.000 0.262 358 Q C -1.569 174.493 176.000 0.104 0.000 0.981 358 Q CA -0.345 55.523 55.803 0.108 0.000 0.905 358 Q CB 0.975 29.758 28.738 0.075 0.000 1.186 358 Q HN 0.642 nan 8.270 nan 0.000 0.399 359 V N 3.065 123.049 119.914 0.116 0.000 2.525 359 V HA 0.521 4.641 4.120 0.000 0.000 0.299 359 V C -0.005 176.140 176.094 0.085 0.000 1.034 359 V CA -0.708 61.666 62.300 0.124 0.000 0.863 359 V CB 1.364 33.322 31.823 0.225 0.000 0.999 359 V HN 0.865 nan 8.190 nan 0.000 0.423 360 R N 2.520 123.058 120.500 0.063 0.000 2.298 360 R HA 0.727 5.067 4.340 0.000 0.000 0.310 360 R C 0.719 177.049 176.300 0.050 0.000 1.068 360 R CA 0.284 56.408 56.100 0.041 0.000 0.957 360 R CB 0.495 30.813 30.300 0.030 0.000 1.003 360 R HN 2.427 nan 8.270 nan 0.000 0.454 361 G N 1.184 110.007 108.800 0.037 0.000 3.019 361 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 361 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 361 G C 0.596 175.544 174.900 0.079 0.000 1.056 361 G CA 0.169 45.295 45.100 0.044 0.000 0.774 361 G HN 0.954 nan 8.290 nan 0.000 0.583 362 R N 0.877 121.415 120.500 0.064 0.000 2.096 362 R HA -0.082 4.258 4.340 0.000 0.000 0.235 362 R C 2.345 178.738 176.300 0.156 0.000 1.127 362 R CA 2.121 58.288 56.100 0.113 0.000 0.968 362 R CB -0.220 30.118 30.300 0.064 0.000 0.861 362 R HN 0.808 nan 8.270 nan 0.000 0.440 363 E N 0.072 120.329 120.200 0.094 0.000 2.070 363 E HA -0.213 4.137 4.350 0.000 0.000 0.197 363 E C 1.760 178.407 176.600 0.079 0.000 1.004 363 E CA 1.414 57.858 56.400 0.074 0.000 0.805 363 E CB -0.121 29.607 29.700 0.047 0.000 0.744 363 E HN 0.388 nan 8.360 nan 0.000 0.451 364 N N 0.309 119.061 118.700 0.087 0.000 2.188 364 N HA -0.133 4.607 4.740 0.000 0.000 0.184 364 N C 1.558 177.130 175.510 0.102 0.000 1.018 364 N CA 0.628 53.724 53.050 0.077 0.000 0.858 364 N CB -0.408 38.120 38.487 0.069 0.000 0.989 364 N HN 0.118 nan 8.380 nan 0.000 0.426 365 F N 2.549 122.506 119.950 0.012 0.000 2.095 365 F HA -0.153 4.374 4.527 0.000 0.000 0.298 365 F C 2.079 177.887 175.800 0.013 0.000 1.104 365 F CA 1.416 59.426 58.000 0.016 0.000 1.232 365 F CB 0.029 39.041 39.000 0.020 0.000 0.987 365 F HN -0.049 nan 8.300 nan 0.000 0.475 366 E N 0.682 120.898 120.200 0.028 0.000 2.072 366 E HA -0.178 4.172 4.350 0.000 0.000 0.191 366 E C 2.466 179.000 176.600 -0.110 0.000 0.985 366 E CA 1.611 57.968 56.400 -0.071 0.000 0.801 366 E CB -0.614 29.115 29.700 0.048 0.000 0.750 366 E HN 0.516 nan 8.360 nan 0.000 0.452 367 I N 1.034 121.571 120.570 -0.055 0.000 2.163 367 I HA -0.283 3.887 4.170 0.000 0.000 0.243 367 I C 2.505 178.567 176.117 -0.090 0.000 1.085 367 I CA 1.052 62.320 61.300 -0.053 0.000 1.347 367 I CB -0.317 37.670 38.000 -0.022 0.000 1.044 367 I HN 0.020 nan 8.210 nan 0.000 0.408 368 L N -0.613 120.541 121.223 -0.115 0.000 2.201 368 L HA -0.207 4.133 4.340 0.000 0.000 0.212 368 L C 2.548 179.305 176.870 -0.188 0.000 1.105 368 L CA 0.877 55.640 54.840 -0.128 0.000 0.775 368 L CB -0.349 41.650 42.059 -0.101 0.000 0.913 368 L HN 0.317 nan 8.230 nan 0.000 0.440 369 M N -0.284 119.136 119.600 -0.300 0.000 2.117 369 M HA -0.173 4.307 4.480 0.000 0.000 0.262 369 M C 2.203 178.405 176.300 -0.163 0.000 1.065 369 M CA 1.777 56.900 55.300 -0.296 0.000 1.114 369 M CB -0.163 32.188 32.600 -0.415 0.000 1.361 369 M HN -0.099 nan 8.290 nan 0.000 0.408 370 K N 0.178 120.501 120.400 -0.128 0.000 2.026 370 K HA -0.062 4.258 4.320 0.000 0.000 0.208 370 K C 2.104 178.663 176.600 -0.069 0.000 1.048 370 K CA 1.526 57.765 56.287 -0.080 0.000 0.929 370 K CB -0.993 31.471 32.500 -0.060 0.000 0.713 370 K HN 0.437 nan 8.250 nan 0.000 0.439 371 L N 1.146 122.326 121.223 -0.072 0.000 2.046 371 L HA -0.173 4.168 4.340 0.000 0.000 0.208 371 L C 2.722 179.557 176.870 -0.059 0.000 1.077 371 L CA 1.311 56.117 54.840 -0.058 0.000 0.747 371 L CB -0.406 41.621 42.059 -0.053 0.000 0.896 371 L HN 0.221 nan 8.230 nan 0.000 0.432 372 K N 0.507 120.861 120.400 -0.076 0.000 2.057 372 K HA -0.221 4.099 4.320 0.000 0.000 0.207 372 K C 1.897 178.463 176.600 -0.058 0.000 1.049 372 K CA 1.637 57.882 56.287 -0.070 0.000 0.931 372 K CB 0.046 32.494 32.500 -0.087 0.000 0.714 372 K HN 0.349 nan 8.250 nan 0.000 0.440 373 E N -0.058 120.106 120.200 -0.060 0.000 2.072 373 E HA -0.121 4.229 4.350 0.000 0.000 0.191 373 E C 2.060 178.638 176.600 -0.037 0.000 0.985 373 E CA 1.355 57.727 56.400 -0.046 0.000 0.801 373 E CB 0.070 29.743 29.700 -0.045 0.000 0.750 373 E HN 0.217 nan 8.360 nan 0.000 0.452 374 S N 0.957 116.634 115.700 -0.038 0.000 2.359 374 S HA -0.151 4.320 4.470 0.000 0.000 0.224 374 S C 1.995 176.578 174.600 -0.029 0.000 1.035 374 S CA 0.851 59.033 58.200 -0.030 0.000 1.018 374 S CB -0.241 62.941 63.200 -0.030 0.000 0.876 374 S HN 0.188 nan 8.310 nan 0.000 0.448 375 L N 1.033 122.236 121.223 -0.033 0.000 2.042 375 L HA -0.184 4.156 4.340 0.000 0.000 0.210 375 L C 2.612 179.465 176.870 -0.027 0.000 1.076 375 L CA 1.450 56.271 54.840 -0.031 0.000 0.749 375 L CB -0.498 41.539 42.059 -0.036 0.000 0.893 375 L HN 0.350 nan 8.230 nan 0.000 0.432 376 E N -0.158 120.025 120.200 -0.029 0.000 2.072 376 E HA -0.200 4.150 4.350 0.000 0.000 0.191 376 E C 2.325 178.913 176.600 -0.020 0.000 0.985 376 E CA 0.931 57.316 56.400 -0.024 0.000 0.801 376 E CB -0.044 29.641 29.700 -0.025 0.000 0.750 376 E HN 0.409 nan 8.360 nan 0.000 0.452 377 L N 0.122 121.333 121.223 -0.020 0.000 2.017 377 L HA -0.214 4.126 4.340 0.000 0.000 0.208 377 L C 2.534 179.395 176.870 -0.015 0.000 1.073 377 L CA 1.130 55.960 54.840 -0.016 0.000 0.745 377 L CB -0.360 41.689 42.059 -0.016 0.000 0.894 377 L HN 0.232 nan 8.230 nan 0.000 0.432 378 M N -0.723 118.867 119.600 -0.017 0.000 2.202 378 M HA -0.236 4.244 4.480 0.000 0.000 0.262 378 M C 1.843 178.134 176.300 -0.014 0.000 1.063 378 M CA 1.738 57.029 55.300 -0.016 0.000 1.097 378 M CB -0.377 32.212 32.600 -0.017 0.000 1.382 378 M HN 0.231 nan 8.290 nan 0.000 0.413 379 E N 0.034 120.225 120.200 -0.015 0.000 2.442 379 E HA 0.125 4.475 4.350 0.000 0.000 0.195 379 E C 0.631 177.224 176.600 -0.011 0.000 1.030 379 E CA -0.116 56.276 56.400 -0.014 0.000 0.869 379 E CB 0.390 30.080 29.700 -0.016 0.000 0.857 379 E HN 0.407 nan 8.360 nan 0.000 0.505 380 L N 0.000 121.216 121.223 -0.011 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 380 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502