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_U 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 0.000 176.293 176.300 -0.012 0.000 2.045 353 D CA 0.000 54.028 54.000 0.047 0.000 0.868 353 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 354 T N 0.294 114.722 114.554 -0.209 0.000 2.993 354 T HA 0.568 4.918 4.350 0.000 0.000 0.312 354 T C -1.572 172.853 174.700 -0.458 0.000 1.115 354 T CA -0.389 61.566 62.100 -0.243 0.000 1.027 354 T CB 1.523 70.236 68.868 -0.258 0.000 1.116 354 T HN -0.004 nan 8.240 nan 0.000 0.464 355 Y N 0.864 120.969 120.300 -0.324 0.000 2.549 355 Y HA 0.651 5.201 4.550 0.000 0.000 0.339 355 Y C -0.797 174.838 175.900 -0.442 0.000 1.053 355 Y CA -1.133 56.814 58.100 -0.255 0.000 1.105 355 Y CB 1.542 39.940 38.460 -0.102 0.000 1.258 355 Y HN 0.598 nan 8.280 nan 0.000 0.478 356 Y N 2.106 122.511 120.300 0.175 0.000 2.332 356 Y HA 0.399 4.949 4.550 0.000 0.000 0.326 356 Y C -0.598 175.374 175.900 0.121 0.000 0.978 356 Y CA -0.681 57.491 58.100 0.121 0.000 1.205 356 Y CB 1.334 39.837 38.460 0.072 0.000 1.131 356 Y HN 0.394 nan 8.280 nan 0.000 0.462 357 L N 4.438 125.796 121.223 0.225 0.000 2.278 357 L HA 0.330 4.670 4.340 0.000 0.000 0.287 357 L C 0.017 176.985 176.870 0.163 0.000 1.072 357 L CA -0.336 54.600 54.840 0.161 0.000 0.819 357 L CB 0.817 42.941 42.059 0.108 0.000 1.176 357 L HN 0.663 nan 8.230 nan 0.000 0.435 358 Q N 3.728 123.605 119.800 0.128 0.000 2.296 358 Q HA 0.356 4.696 4.340 0.000 0.000 0.262 358 Q C -1.485 174.573 176.000 0.096 0.000 0.981 358 Q CA -0.335 55.529 55.803 0.101 0.000 0.905 358 Q CB 1.036 29.817 28.738 0.073 0.000 1.186 358 Q HN 0.538 nan 8.270 nan 0.000 0.399 359 V N 5.008 124.986 119.914 0.106 0.000 2.525 359 V HA 0.380 4.500 4.120 0.000 0.000 0.299 359 V C -0.417 175.724 176.094 0.079 0.000 1.034 359 V CA -0.856 61.512 62.300 0.112 0.000 0.863 359 V CB 1.669 33.610 31.823 0.196 0.000 0.999 359 V HN 0.760 nan 8.190 nan 0.000 0.423 360 R N 3.149 123.683 120.500 0.058 0.000 2.298 360 R HA 0.596 4.936 4.340 0.000 0.000 0.310 360 R C 0.453 176.781 176.300 0.047 0.000 1.068 360 R CA 1.032 57.154 56.100 0.038 0.000 0.957 360 R CB 0.777 31.093 30.300 0.027 0.000 1.003 360 R HN 1.360 nan 8.270 nan 0.000 0.454 361 G N 2.705 111.525 108.800 0.033 0.000 2.721 361 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 361 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 361 G C 0.033 174.980 174.900 0.078 0.000 1.236 361 G CA -0.072 45.052 45.100 0.041 0.000 0.786 361 G HN 0.762 nan 8.290 nan 0.000 0.616 362 R N 0.488 121.030 120.500 0.070 0.000 2.153 362 R HA -0.001 4.339 4.340 0.000 0.000 0.218 362 R C 2.275 178.674 176.300 0.166 0.000 1.072 362 R CA 1.594 57.771 56.100 0.129 0.000 0.990 362 R CB -0.193 30.155 30.300 0.080 0.000 0.889 362 R HN 0.778 nan 8.270 nan 0.000 0.452 363 E N 0.586 120.845 120.200 0.100 0.000 2.033 363 E HA -0.244 4.106 4.350 0.000 0.000 0.199 363 E C 1.233 177.880 176.600 0.078 0.000 1.011 363 E CA 1.720 58.165 56.400 0.075 0.000 0.815 363 E CB -0.042 29.687 29.700 0.048 0.000 0.755 363 E HN 0.324 nan 8.360 nan 0.000 0.451 364 N N -0.019 118.732 118.700 0.085 0.000 2.244 364 N HA -0.139 4.601 4.740 0.000 0.000 0.183 364 N C 1.544 177.108 175.510 0.091 0.000 1.016 364 N CA 0.865 53.958 53.050 0.071 0.000 0.866 364 N CB -0.565 37.962 38.487 0.067 0.000 0.980 364 N HN 0.230 nan 8.380 nan 0.000 0.430 365 F N 2.149 122.106 119.950 0.012 0.000 2.095 365 F HA -0.139 4.389 4.527 0.000 0.000 0.298 365 F C 2.062 177.870 175.800 0.014 0.000 1.104 365 F CA 1.529 59.538 58.000 0.016 0.000 1.232 365 F CB -0.214 38.797 39.000 0.018 0.000 0.987 365 F HN 0.041 nan 8.300 nan 0.000 0.475 366 E N 0.430 120.608 120.200 -0.036 0.000 2.077 366 E HA -0.204 4.146 4.350 0.000 0.000 0.193 366 E C 2.378 178.889 176.600 -0.149 0.000 0.989 366 E CA 1.691 58.009 56.400 -0.137 0.000 0.800 366 E CB -0.289 29.423 29.700 0.020 0.000 0.746 366 E HN 0.501 nan 8.360 nan 0.000 0.452 367 I N 1.006 121.530 120.570 -0.076 0.000 2.179 367 I HA -0.298 3.872 4.170 0.000 0.000 0.242 367 I C 2.342 178.402 176.117 -0.095 0.000 1.088 367 I CA 1.095 62.357 61.300 -0.063 0.000 1.357 367 I CB -0.208 37.776 38.000 -0.026 0.000 1.051 367 I HN 0.105 nan 8.210 nan 0.000 0.409 368 L N -0.522 120.632 121.223 -0.116 0.000 2.191 368 L HA -0.216 4.124 4.340 0.000 0.000 0.212 368 L C 2.641 179.404 176.870 -0.177 0.000 1.103 368 L CA 0.817 55.585 54.840 -0.120 0.000 0.769 368 L CB -0.411 41.598 42.059 -0.083 0.000 0.908 368 L HN 0.320 nan 8.230 nan 0.000 0.438 369 M N -0.429 118.994 119.600 -0.295 0.000 2.086 369 M HA -0.165 4.315 4.480 0.000 0.000 0.261 369 M C 2.319 178.525 176.300 -0.158 0.000 1.067 369 M CA 1.680 56.809 55.300 -0.286 0.000 1.116 369 M CB -0.650 31.701 32.600 -0.416 0.000 1.348 369 M HN 0.116 nan 8.290 nan 0.000 0.407 370 K N 0.428 120.750 120.400 -0.129 0.000 2.057 370 K HA -0.064 4.256 4.320 0.000 0.000 0.207 370 K C 2.082 178.642 176.600 -0.066 0.000 1.049 370 K CA 1.153 57.391 56.287 -0.081 0.000 0.931 370 K CB -0.856 31.607 32.500 -0.063 0.000 0.714 370 K HN 0.395 nan 8.250 nan 0.000 0.440 371 L N 0.937 122.119 121.223 -0.069 0.000 2.046 371 L HA -0.168 4.172 4.340 0.000 0.000 0.208 371 L C 2.716 179.554 176.870 -0.053 0.000 1.077 371 L CA 1.329 56.137 54.840 -0.054 0.000 0.747 371 L CB -0.476 41.553 42.059 -0.049 0.000 0.896 371 L HN 0.208 nan 8.230 nan 0.000 0.432 372 K N 0.716 121.077 120.400 -0.066 0.000 2.063 372 K HA -0.232 4.088 4.320 0.000 0.000 0.208 372 K C 1.901 178.472 176.600 -0.049 0.000 1.048 372 K CA 1.729 57.981 56.287 -0.058 0.000 0.928 372 K CB -0.004 32.455 32.500 -0.068 0.000 0.713 372 K HN 0.294 nan 8.250 nan 0.000 0.442 373 E N 0.056 120.224 120.200 -0.053 0.000 2.077 373 E HA -0.149 4.201 4.350 0.000 0.000 0.193 373 E C 2.058 178.638 176.600 -0.033 0.000 0.989 373 E CA 1.623 57.998 56.400 -0.041 0.000 0.800 373 E CB 0.038 29.712 29.700 -0.043 0.000 0.746 373 E HN 0.281 nan 8.360 nan 0.000 0.452 374 S N 0.916 116.595 115.700 -0.034 0.000 2.368 374 S HA -0.129 4.341 4.470 0.000 0.000 0.225 374 S C 2.021 176.606 174.600 -0.026 0.000 1.030 374 S CA 0.801 58.985 58.200 -0.028 0.000 0.999 374 S CB -0.229 62.955 63.200 -0.028 0.000 0.844 374 S HN 0.183 nan 8.310 nan 0.000 0.459 375 L N 1.234 122.439 121.223 -0.030 0.000 2.042 375 L HA -0.173 4.167 4.340 0.000 0.000 0.210 375 L C 2.574 179.429 176.870 -0.025 0.000 1.076 375 L CA 1.405 56.228 54.840 -0.028 0.000 0.749 375 L CB -0.594 41.446 42.059 -0.033 0.000 0.893 375 L HN 0.356 nan 8.230 nan 0.000 0.432 376 E N -0.024 120.161 120.200 -0.025 0.000 2.106 376 E HA -0.194 4.156 4.350 0.000 0.000 0.192 376 E C 2.350 178.939 176.600 -0.017 0.000 0.984 376 E CA 0.858 57.245 56.400 -0.021 0.000 0.806 376 E CB -0.068 29.619 29.700 -0.021 0.000 0.750 376 E HN 0.443 nan 8.360 nan 0.000 0.458 377 L N 0.221 121.434 121.223 -0.018 0.000 2.046 377 L HA -0.185 4.155 4.340 0.000 0.000 0.208 377 L C 2.482 179.344 176.870 -0.014 0.000 1.077 377 L CA 1.058 55.889 54.840 -0.015 0.000 0.747 377 L CB -0.264 41.786 42.059 -0.015 0.000 0.896 377 L HN 0.234 nan 8.230 nan 0.000 0.432 378 M N -1.000 118.591 119.600 -0.015 0.000 2.229 378 M HA -0.170 4.310 4.480 0.000 0.000 0.264 378 M C 1.718 178.010 176.300 -0.013 0.000 1.063 378 M CA 1.544 56.836 55.300 -0.014 0.000 1.114 378 M CB -0.309 32.282 32.600 -0.016 0.000 1.387 378 M HN 0.220 nan 8.290 nan 0.000 0.420 379 E N 0.262 120.453 120.200 -0.014 0.000 2.442 379 E HA 0.152 4.502 4.350 0.000 0.000 0.195 379 E C 0.700 177.294 176.600 -0.011 0.000 1.030 379 E CA -0.195 56.197 56.400 -0.013 0.000 0.869 379 E CB 0.273 29.964 29.700 -0.016 0.000 0.857 379 E HN 0.415 nan 8.360 nan 0.000 0.505 380 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