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 3dy0_1_B DATA FIRST_RESID 360 DATA SEQUENCE SQRLVFNRPF LMFIVDNNIL FLGKVNRP 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 360 S HA 0.000 nan 4.470 nan 0.000 0.327 360 S C 0.000 174.600 174.600 0.000 0.000 1.055 360 S CA 0.000 58.200 58.200 0.001 0.000 1.107 360 S CB 0.000 63.201 63.200 0.002 0.000 0.593 361 Q N 1.820 121.620 119.800 0.001 0.000 2.288 361 Q HA 0.414 4.745 4.340 -0.015 0.000 0.258 361 Q C -0.048 175.952 176.000 -0.000 0.000 0.957 361 Q CA -0.489 55.313 55.803 -0.002 0.000 0.919 361 Q CB 0.631 29.367 28.738 -0.003 0.000 1.185 361 Q HN 0.680 nan 8.270 nan 0.000 0.408 362 R N 4.227 124.725 120.500 -0.004 0.000 2.234 362 R HA 0.301 4.633 4.340 -0.015 0.000 0.324 362 R C -1.448 174.846 176.300 -0.010 0.000 1.054 362 R CA -0.426 55.672 56.100 -0.003 0.000 0.912 362 R CB 0.410 30.707 30.300 -0.005 0.000 1.030 362 R HN 0.517 nan 8.270 nan 0.000 0.455 363 L N 5.804 127.028 121.223 0.001 0.000 2.372 363 L HA 0.380 4.712 4.340 -0.015 0.000 0.274 363 L C -1.564 175.310 176.870 0.006 0.000 0.988 363 L CA -0.568 54.260 54.840 -0.020 0.000 0.833 363 L CB 2.046 44.111 42.059 0.009 0.000 1.236 363 L HN 0.368 nan 8.230 nan 0.000 0.410 364 V N 5.683 125.562 119.914 -0.058 0.000 2.384 364 V HA 0.373 4.485 4.120 -0.015 0.000 0.287 364 V C -0.316 175.717 176.094 -0.101 0.000 1.020 364 V CA -0.294 61.999 62.300 -0.013 0.000 0.850 364 V CB 1.258 33.074 31.823 -0.011 0.000 0.987 364 V HN 0.524 nan 8.190 nan 0.000 0.436 365 F N 5.330 125.200 119.950 -0.134 0.000 2.605 365 F HA 0.271 4.788 4.527 -0.018 0.000 0.352 365 F C 1.126 176.889 175.800 -0.062 0.000 1.236 365 F CA -0.577 57.304 58.000 -0.197 0.000 1.267 365 F CB -0.008 38.652 39.000 -0.566 0.000 1.632 365 F HN 0.697 nan 8.300 nan 0.000 0.639 366 N N 1.260 119.999 118.700 0.065 0.000 2.338 366 N HA 0.188 4.919 4.740 -0.015 0.000 0.251 366 N C -0.180 175.392 175.510 0.104 0.000 1.199 366 N CA -0.310 52.799 53.050 0.098 0.000 0.879 366 N CB 0.321 38.838 38.487 0.050 0.000 1.159 366 N HN 0.307 nan 8.380 nan 0.000 0.514 367 R N -0.422 120.168 120.500 0.149 0.000 2.799 367 R HA 0.491 4.822 4.340 -0.015 0.000 0.270 367 R C -2.896 173.555 176.300 0.252 0.000 1.010 367 R CA -1.812 54.368 56.100 0.134 0.000 0.916 367 R CB 0.975 31.311 30.300 0.060 0.000 1.228 367 R HN -0.006 nan 8.270 nan 0.000 0.469 368 P HA -0.053 nan 4.420 nan 0.000 0.263 368 P C -1.183 176.261 177.300 0.240 0.000 1.175 368 P CA 0.572 63.742 63.100 0.116 0.000 0.761 368 P CB 0.220 31.940 31.700 0.035 0.000 0.794 369 F N 0.744 120.771 119.950 0.128 0.000 2.643 369 F HA 0.673 5.200 4.527 -0.001 0.000 0.314 369 F C -1.604 174.289 175.800 0.154 0.000 1.096 369 F CA -1.508 56.608 58.000 0.193 0.000 0.953 369 F CB 0.863 40.109 39.000 0.410 0.000 1.345 369 F HN -0.047 nan 8.300 nan 0.000 0.468 370 L N 2.733 124.184 121.223 0.380 0.000 2.344 370 L HA 0.641 4.973 4.340 -0.015 0.000 0.272 370 L C -0.476 176.614 176.870 0.368 0.000 1.035 370 L CA -0.909 54.070 54.840 0.230 0.000 0.807 370 L CB 1.894 44.108 42.059 0.258 0.000 1.237 370 L HN 0.839 nan 8.230 nan 0.000 0.442 371 M N 2.028 121.742 119.600 0.190 0.000 2.327 371 M HA 0.543 5.014 4.480 -0.015 0.000 0.298 371 M C -2.001 174.394 176.300 0.158 0.000 1.065 371 M CA -0.301 55.146 55.300 0.245 0.000 0.916 371 M CB 1.944 34.645 32.600 0.168 0.000 1.630 371 M HN 0.320 nan 8.290 nan 0.000 0.442 372 F N 4.699 124.705 119.950 0.093 0.000 2.532 372 F HA 0.623 5.147 4.527 -0.004 0.000 0.321 372 F C -0.468 175.389 175.800 0.095 0.000 1.089 372 F CA -0.600 57.455 58.000 0.091 0.000 0.926 372 F CB 1.878 40.921 39.000 0.072 0.000 1.168 372 F HN 0.398 nan 8.300 nan 0.000 0.459 373 I N 4.345 125.101 120.570 0.310 0.000 2.411 373 I HA 0.491 4.652 4.170 -0.015 0.000 0.284 373 I C -1.006 175.247 176.117 0.227 0.000 1.012 373 I CA -0.915 60.537 61.300 0.253 0.000 1.119 373 I CB 1.419 39.610 38.000 0.319 0.000 1.261 373 I HN 0.367 nan 8.210 nan 0.000 0.448 374 V N 1.900 121.915 119.914 0.167 0.000 2.914 374 V HA 0.751 4.862 4.120 -0.015 0.000 0.314 374 V C -1.059 175.082 176.094 0.078 0.000 1.084 374 V CA -0.421 61.951 62.300 0.120 0.000 0.963 374 V CB 2.357 34.243 31.823 0.105 0.000 1.025 374 V HN 0.716 nan 8.190 nan 0.000 0.432 375 D N 2.665 123.099 120.400 0.056 0.000 2.826 375 D HA 0.250 4.881 4.640 -0.015 0.000 0.239 375 D C 0.213 176.528 176.300 0.025 0.000 1.329 375 D CA -0.144 53.879 54.000 0.038 0.000 0.854 375 D CB -0.172 40.653 40.800 0.042 0.000 1.494 375 D HN 0.718 nan 8.370 nan 0.000 0.540 376 N N 1.570 120.282 118.700 0.021 0.000 2.713 376 N HA -0.200 4.531 4.740 -0.015 0.000 0.251 376 N C -0.764 174.753 175.510 0.012 0.000 1.117 376 N CA 1.035 54.093 53.050 0.014 0.000 0.770 376 N CB -0.901 37.592 38.487 0.009 0.000 1.137 376 N HN 0.580 nan 8.380 nan 0.000 0.566 377 N N -0.467 118.244 118.700 0.019 0.000 3.171 377 N HA 0.285 5.016 4.740 -0.015 0.000 0.239 377 N C -0.811 174.715 175.510 0.026 0.000 1.275 377 N CA -0.496 52.560 53.050 0.011 0.000 0.920 377 N CB 1.007 39.487 38.487 -0.012 0.000 1.554 377 N HN -0.055 nan 8.380 nan 0.000 0.504 378 I N 2.767 123.353 120.570 0.027 0.000 2.269 378 I HA 0.143 4.304 4.170 -0.015 0.000 0.293 378 I C 1.733 177.821 176.117 -0.048 0.000 1.106 378 I CA -0.175 61.158 61.300 0.056 0.000 1.248 378 I CB 0.346 38.401 38.000 0.092 0.000 1.444 378 I HN 0.403 nan 8.210 nan 0.000 0.497 379 L N 5.747 126.932 121.223 -0.063 0.000 2.072 379 L HA 0.054 4.385 4.340 -0.015 0.000 0.205 379 L C 0.011 176.467 176.870 -0.690 0.000 1.079 379 L CA 1.441 56.093 54.840 -0.312 0.000 0.752 379 L CB -0.163 41.822 42.059 -0.123 0.000 0.906 379 L HN 0.368 nan 8.230 nan 0.000 0.436 380 F N -1.192 118.762 119.950 0.006 0.000 2.631 380 F HA 0.600 5.115 4.527 -0.021 0.000 0.308 380 F C -0.659 175.090 175.800 -0.085 0.000 1.097 380 F CA -0.880 57.101 58.000 -0.031 0.000 0.952 380 F CB 2.117 41.104 39.000 -0.021 0.000 1.307 380 F HN -0.367 nan 8.300 nan 0.000 0.450 381 L N 1.438 122.679 121.223 0.030 0.000 2.482 381 L HA 0.993 5.324 4.340 -0.015 0.000 0.263 381 L C -0.829 175.946 176.870 -0.158 0.000 0.957 381 L CA -0.027 54.680 54.840 -0.223 0.000 0.836 381 L CB 2.085 43.930 42.059 -0.357 0.000 1.324 381 L HN 0.750 nan 8.230 nan 0.000 0.406 382 G N 2.601 111.278 108.800 -0.206 0.000 2.608 382 G HA2 0.478 4.429 3.960 -0.015 0.000 0.291 382 G HA3 0.478 4.429 3.960 -0.015 0.000 0.291 382 G C -2.160 172.650 174.900 -0.150 0.000 1.425 382 G CA -0.809 44.207 45.100 -0.141 0.000 0.787 382 G HN 0.660 nan 8.290 nan 0.000 0.484 383 K N 0.242 120.554 120.400 -0.147 0.000 2.463 383 K HA 0.585 4.897 4.320 -0.015 0.000 0.255 383 K C -1.139 175.306 176.600 -0.258 0.000 0.942 383 K CA -0.604 55.578 56.287 -0.176 0.000 0.814 383 K CB 2.156 34.588 32.500 -0.113 0.000 1.122 383 K HN 0.252 nan 8.250 nan 0.000 0.425 384 V N 5.165 124.785 119.914 -0.490 0.000 2.322 384 V HA 0.098 4.210 4.120 -0.015 0.000 0.258 384 V C 0.679 176.535 176.094 -0.397 0.000 1.074 384 V CA -0.189 61.777 62.300 -0.556 0.000 0.909 384 V CB 0.505 31.668 31.823 -1.099 0.000 1.090 384 V HN 0.906 nan 8.190 nan 0.000 0.486 385 N N 3.540 122.120 118.700 -0.199 0.000 2.439 385 N HA 0.213 4.944 4.740 -0.015 0.000 0.176 385 N C 0.602 176.077 175.510 -0.059 0.000 1.029 385 N CA 0.061 53.048 53.050 -0.104 0.000 0.886 385 N CB 0.423 38.867 38.487 -0.072 0.000 1.057 385 N HN 0.515 nan 8.380 nan 0.000 0.437 386 R N 1.378 121.841 120.500 -0.062 0.000 2.607 386 R HA 0.291 4.623 4.340 -0.015 0.000 0.278 386 R C -2.274 174.011 176.300 -0.025 0.000 1.637 386 R CA -1.156 54.928 56.100 -0.027 0.000 1.325 386 R CB 1.309 31.595 30.300 -0.022 0.000 1.211 386 R HN 0.258 nan 8.270 nan 0.000 0.565 387 P HA 0.000 nan 4.420 nan 0.000 0.216 387 P CA 0.000 63.106 63.100 0.011 0.000 0.800 387 P CB 0.000 31.738 31.700 0.064 0.000 0.726