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_H 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 0.000 176.124 176.300 -0.293 0.000 2.045 353 D CA 0.000 53.909 54.000 -0.152 0.000 0.868 353 D CB 0.000 40.707 40.800 -0.155 0.000 0.688 354 T N 1.974 116.232 114.554 -0.492 0.000 2.797 354 T HA 0.649 4.998 4.350 -0.000 0.000 0.279 354 T C -0.937 173.311 174.700 -0.754 0.000 0.991 354 T CA -0.244 61.578 62.100 -0.464 0.000 0.979 354 T CB 0.356 69.062 68.868 -0.270 0.000 0.943 354 T HN 0.181 nan 8.240 nan 0.000 0.444 355 Y N 0.749 120.884 120.300 -0.275 0.000 2.602 355 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 355 Y C -0.914 174.697 175.900 -0.483 0.000 1.029 355 Y CA -1.353 56.624 58.100 -0.205 0.000 1.080 355 Y CB 1.617 40.029 38.460 -0.080 0.000 1.284 355 Y HN 0.548 nan 8.280 nan 0.000 0.485 356 Y N 1.749 122.165 120.300 0.193 0.000 2.338 356 Y HA 0.414 4.964 4.550 -0.000 0.000 0.328 356 Y C -0.861 175.109 175.900 0.116 0.000 0.965 356 Y CA -0.831 57.345 58.100 0.127 0.000 1.208 356 Y CB 1.423 39.937 38.460 0.090 0.000 1.132 356 Y HN 0.356 nan 8.280 nan 0.000 0.469 357 L N 4.408 125.742 121.223 0.184 0.000 2.281 357 L HA 0.327 4.667 4.340 -0.000 0.000 0.285 357 L C 0.063 177.028 176.870 0.160 0.000 1.074 357 L CA -0.212 54.708 54.840 0.134 0.000 0.817 357 L CB 1.023 43.129 42.059 0.077 0.000 1.168 357 L HN 0.676 nan 8.230 nan 0.000 0.434 358 Q N 3.849 123.725 119.800 0.126 0.000 2.296 358 Q HA 0.457 4.797 4.340 -0.000 0.000 0.262 358 Q C -1.543 174.519 176.000 0.103 0.000 0.981 358 Q CA -0.342 55.528 55.803 0.111 0.000 0.905 358 Q CB 0.836 29.621 28.738 0.079 0.000 1.186 358 Q HN 0.607 nan 8.270 nan 0.000 0.399 359 V N 3.656 123.645 119.914 0.124 0.000 2.483 359 V HA 0.307 4.427 4.120 -0.000 0.000 0.297 359 V C -0.235 175.914 176.094 0.092 0.000 1.027 359 V CA -0.902 61.472 62.300 0.123 0.000 0.855 359 V CB 1.534 33.476 31.823 0.198 0.000 0.995 359 V HN 0.667 nan 8.190 nan 0.000 0.424 360 R N 3.287 123.825 120.500 0.065 0.000 2.296 360 R HA 0.624 4.964 4.340 -0.000 0.000 0.323 360 R C 0.384 176.715 176.300 0.052 0.000 1.067 360 R CA 0.450 56.577 56.100 0.045 0.000 0.946 360 R CB 0.154 30.473 30.300 0.032 0.000 0.991 360 R HN 2.326 nan 8.270 nan 0.000 0.448 361 G N 3.185 112.011 108.800 0.043 0.000 3.067 361 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 361 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 361 G C 0.178 175.126 174.900 0.079 0.000 1.119 361 G CA 0.031 45.158 45.100 0.047 0.000 0.790 361 G HN 0.800 nan 8.290 nan 0.000 0.605 362 R N 0.987 121.522 120.500 0.057 0.000 2.120 362 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 362 R C 2.169 178.558 176.300 0.149 0.000 1.123 362 R CA 2.494 58.650 56.100 0.092 0.000 0.975 362 R CB -0.234 30.091 30.300 0.042 0.000 0.866 362 R HN 0.784 nan 8.270 nan 0.000 0.446 363 E N -0.069 120.189 120.200 0.097 0.000 2.017 363 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 363 E C 1.142 177.793 176.600 0.086 0.000 0.997 363 E CA 1.578 58.026 56.400 0.079 0.000 0.804 363 E CB -0.142 29.587 29.700 0.050 0.000 0.757 363 E HN 0.375 nan 8.360 nan 0.000 0.448 364 N N -0.002 118.751 118.700 0.088 0.000 2.309 364 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 364 N C 1.475 177.041 175.510 0.094 0.000 1.018 364 N CA 0.784 53.877 53.050 0.073 0.000 0.876 364 N CB -0.468 38.058 38.487 0.065 0.000 0.972 364 N HN 0.240 nan 8.380 nan 0.000 0.434 365 F N 2.013 121.972 119.950 0.015 0.000 2.102 365 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 365 F C 2.090 177.900 175.800 0.016 0.000 1.105 365 F CA 1.454 59.466 58.000 0.019 0.000 1.239 365 F CB -0.039 38.974 39.000 0.022 0.000 0.991 365 F HN 0.020 nan 8.300 nan 0.000 0.474 366 E N 0.336 120.568 120.200 0.054 0.000 2.107 366 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 366 E C 2.389 178.932 176.600 -0.095 0.000 0.982 366 E CA 1.442 57.814 56.400 -0.048 0.000 0.809 366 E CB -0.199 29.548 29.700 0.078 0.000 0.756 366 E HN 0.503 nan 8.360 nan 0.000 0.459 367 I N 0.997 121.538 120.570 -0.048 0.000 2.142 367 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 367 I C 2.378 178.446 176.117 -0.083 0.000 1.078 367 I CA 1.030 62.302 61.300 -0.047 0.000 1.343 367 I CB -0.178 37.811 38.000 -0.017 0.000 1.046 367 I HN 0.081 nan 8.210 nan 0.000 0.405 368 L N -0.488 120.673 121.223 -0.103 0.000 2.131 368 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 368 L C 2.576 179.343 176.870 -0.173 0.000 1.092 368 L CA 0.940 55.711 54.840 -0.115 0.000 0.759 368 L CB -0.404 41.601 42.059 -0.091 0.000 0.903 368 L HN 0.331 nan 8.230 nan 0.000 0.435 369 M N -0.031 119.400 119.600 -0.282 0.000 2.108 369 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 369 M C 2.187 178.396 176.300 -0.151 0.000 1.066 369 M CA 1.825 56.958 55.300 -0.279 0.000 1.107 369 M CB -0.210 32.152 32.600 -0.397 0.000 1.356 369 M HN -0.052 nan 8.290 nan 0.000 0.406 370 K N 0.084 120.414 120.400 -0.116 0.000 2.097 370 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 370 K C 2.108 178.673 176.600 -0.059 0.000 1.050 370 K CA 1.438 57.682 56.287 -0.071 0.000 0.938 370 K CB -0.844 31.625 32.500 -0.051 0.000 0.718 370 K HN 0.449 nan 8.250 nan 0.000 0.442 371 L N 1.156 122.341 121.223 -0.063 0.000 2.093 371 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 371 L C 2.759 179.599 176.870 -0.050 0.000 1.085 371 L CA 1.161 55.971 54.840 -0.049 0.000 0.755 371 L CB -0.457 41.575 42.059 -0.045 0.000 0.904 371 L HN 0.197 nan 8.230 nan 0.000 0.435 372 K N 0.712 121.073 120.400 -0.065 0.000 2.063 372 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 372 K C 1.919 178.490 176.600 -0.048 0.000 1.048 372 K CA 1.692 57.944 56.287 -0.059 0.000 0.928 372 K CB 0.028 32.482 32.500 -0.076 0.000 0.713 372 K HN 0.338 nan 8.250 nan 0.000 0.442 373 E N -0.028 120.141 120.200 -0.051 0.000 2.077 373 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 373 E C 2.078 178.660 176.600 -0.030 0.000 0.989 373 E CA 1.447 57.824 56.400 -0.039 0.000 0.800 373 E CB 0.036 29.712 29.700 -0.039 0.000 0.746 373 E HN 0.236 nan 8.360 nan 0.000 0.452 374 S N 0.980 116.662 115.700 -0.031 0.000 2.368 374 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 374 S C 1.994 176.581 174.600 -0.022 0.000 1.030 374 S CA 0.755 58.941 58.200 -0.024 0.000 0.999 374 S CB -0.210 62.976 63.200 -0.024 0.000 0.844 374 S HN 0.197 nan 8.310 nan 0.000 0.459 375 L N 1.212 122.420 121.223 -0.025 0.000 2.012 375 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 375 L C 2.576 179.435 176.870 -0.019 0.000 1.073 375 L CA 1.567 56.394 54.840 -0.022 0.000 0.748 375 L CB -0.630 41.415 42.059 -0.025 0.000 0.891 375 L HN 0.384 nan 8.230 nan 0.000 0.431 376 E N -0.128 120.059 120.200 -0.021 0.000 2.153 376 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 376 E C 2.308 178.899 176.600 -0.015 0.000 0.988 376 E CA 0.919 57.309 56.400 -0.018 0.000 0.811 376 E CB -0.067 29.621 29.700 -0.020 0.000 0.746 376 E HN 0.456 nan 8.360 nan 0.000 0.466 377 L N 0.040 121.254 121.223 -0.015 0.000 2.093 377 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 377 L C 2.480 179.344 176.870 -0.011 0.000 1.085 377 L CA 0.938 55.771 54.840 -0.013 0.000 0.755 377 L CB -0.211 41.840 42.059 -0.013 0.000 0.904 377 L HN 0.215 nan 8.230 nan 0.000 0.435 378 M N -0.939 118.654 119.600 -0.012 0.000 2.296 378 M HA -0.174 4.306 4.480 -0.000 0.000 0.265 378 M C 1.832 178.126 176.300 -0.009 0.000 1.064 378 M CA 1.543 56.836 55.300 -0.010 0.000 1.109 378 M CB -0.135 32.458 32.600 -0.011 0.000 1.396 378 M HN 0.207 nan 8.290 nan 0.000 0.430 379 E N -0.012 120.183 120.200 -0.010 0.000 2.318 379 E HA 0.106 4.455 4.350 -0.000 0.000 0.193 379 E C 0.594 177.190 176.600 -0.007 0.000 0.998 379 E CA -0.114 56.281 56.400 -0.009 0.000 0.859 379 E CB 0.263 29.958 29.700 -0.009 0.000 0.812 379 E HN 0.401 nan 8.360 nan 0.000 0.492 380 L N 0.000 121.218 121.223 -0.008 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 380 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502