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 3ndf_1_B DATA FIRST_RESID 361 DATA SEQUENCE PPEVKFNKPF VFLMIEQNTK SPLFMGKVVN PTQK 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 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P C 0.000 177.297 177.300 -0.005 0.000 1.155 361 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 361 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 362 P HA 0.270 nan 4.420 nan 0.000 0.269 362 P C -0.718 176.574 177.300 -0.012 0.000 1.209 362 P CA -0.252 62.842 63.100 -0.011 0.000 0.776 362 P CB 0.756 32.448 31.700 -0.014 0.000 0.876 363 E N 0.603 120.792 120.200 -0.017 0.000 2.081 363 E HA 0.289 4.637 4.350 -0.003 0.000 0.281 363 E C -0.878 175.701 176.600 -0.035 0.000 0.986 363 E CA -0.678 55.711 56.400 -0.018 0.000 0.796 363 E CB 1.096 30.787 29.700 -0.016 0.000 1.085 363 E HN 0.132 nan 8.360 nan 0.000 0.398 364 V N 4.528 124.424 119.914 -0.029 0.000 2.348 364 V HA 0.200 4.318 4.120 -0.003 0.000 0.270 364 V C 0.072 176.127 176.094 -0.065 0.000 1.037 364 V CA -0.395 61.864 62.300 -0.068 0.000 0.872 364 V CB 0.698 32.504 31.823 -0.029 0.000 1.002 364 V HN 0.524 nan 8.190 nan 0.000 0.464 365 K N 4.369 124.672 120.400 -0.162 0.000 2.450 365 K HA 0.489 4.807 4.320 -0.003 0.000 0.257 365 K C -1.085 175.382 176.600 -0.221 0.000 0.953 365 K CA -0.626 55.604 56.287 -0.096 0.000 0.844 365 K CB 0.942 33.408 32.500 -0.057 0.000 1.103 365 K HN 0.483 nan 8.250 nan 0.000 0.429 366 F N 4.307 124.175 119.950 -0.136 0.000 2.626 366 F HA 0.112 4.637 4.527 -0.004 0.000 0.353 366 F C 0.859 176.649 175.800 -0.016 0.000 1.230 366 F CA -0.512 57.373 58.000 -0.190 0.000 1.298 366 F CB -0.020 38.637 39.000 -0.573 0.000 1.670 366 F HN 0.515 nan 8.300 nan 0.000 0.633 367 N N 0.558 119.318 118.700 0.099 0.000 2.187 367 N HA 0.057 4.795 4.740 -0.003 0.000 0.212 367 N C -0.333 175.252 175.510 0.125 0.000 1.152 367 N CA -0.346 52.771 53.050 0.111 0.000 0.872 367 N CB 0.144 38.660 38.487 0.049 0.000 1.025 367 N HN 0.447 nan 8.380 nan 0.000 0.514 368 K N -0.961 119.540 120.400 0.169 0.000 2.444 368 K HA 0.637 4.955 4.320 -0.003 0.000 0.252 368 K C -3.152 173.609 176.600 0.268 0.000 0.993 368 K CA -2.085 54.296 56.287 0.158 0.000 0.847 368 K CB 1.079 33.630 32.500 0.085 0.000 1.340 368 K HN -0.307 nan 8.250 nan 0.000 0.446 369 P HA -0.066 nan 4.420 nan 0.000 0.261 369 P C -1.222 176.214 177.300 0.228 0.000 1.165 369 P CA 0.403 63.565 63.100 0.104 0.000 0.759 369 P CB -0.053 31.675 31.700 0.047 0.000 0.772 370 F N 0.862 120.911 119.950 0.165 0.000 2.662 370 F HA 0.735 5.260 4.527 -0.004 0.000 0.312 370 F C -1.495 174.459 175.800 0.256 0.000 1.113 370 F CA -1.385 56.748 58.000 0.221 0.000 0.951 370 F CB 0.689 39.905 39.000 0.360 0.000 1.344 370 F HN 0.006 nan 8.300 nan 0.000 0.462 371 V N 1.905 122.102 119.914 0.472 0.000 2.881 371 V HA 0.783 4.901 4.120 -0.003 0.000 0.316 371 V C -0.714 175.715 176.094 0.558 0.000 1.070 371 V CA -0.733 61.764 62.300 0.328 0.000 0.976 371 V CB 1.729 33.640 31.823 0.147 0.000 1.038 371 V HN 0.914 nan 8.190 nan 0.000 0.446 372 F N 1.134 121.193 119.950 0.182 0.000 2.741 372 F HA 0.873 5.399 4.527 -0.001 0.000 0.313 372 F C -1.710 174.155 175.800 0.109 0.000 1.153 372 F CA -1.339 56.761 58.000 0.167 0.000 0.931 372 F CB 1.569 40.694 39.000 0.208 0.000 1.335 372 F HN 0.331 nan 8.300 nan 0.000 0.460 373 L N 2.270 123.622 121.223 0.216 0.000 2.455 373 L HA 0.567 4.905 4.340 -0.003 0.000 0.264 373 L C -1.308 175.684 176.870 0.203 0.000 0.968 373 L CA -0.869 54.036 54.840 0.109 0.000 0.827 373 L CB 2.461 44.558 42.059 0.063 0.000 1.317 373 L HN 0.737 nan 8.230 nan 0.000 0.407 374 M N 4.784 124.508 119.600 0.207 0.000 2.101 374 M HA 0.492 4.970 4.480 -0.003 0.000 0.340 374 M C -0.952 175.421 176.300 0.123 0.000 1.057 374 M CA -0.474 54.956 55.300 0.216 0.000 0.984 374 M CB 1.660 34.476 32.600 0.360 0.000 1.560 374 M HN 0.227 nan 8.290 nan 0.000 0.435 375 I N 2.342 122.965 120.570 0.087 0.000 2.493 375 I HA 0.346 4.514 4.170 -0.003 0.000 0.298 375 I C 0.123 176.261 176.117 0.035 0.000 0.998 375 I CA -0.480 60.846 61.300 0.043 0.000 1.137 375 I CB 1.875 39.897 38.000 0.037 0.000 1.310 375 I HN 0.625 nan 8.210 nan 0.000 0.445 376 E N 4.368 124.575 120.200 0.011 0.000 2.229 376 E HA 0.076 4.424 4.350 -0.003 0.000 0.283 376 E C 0.450 177.055 176.600 0.009 0.000 1.030 376 E CA -0.254 56.152 56.400 0.009 0.000 0.836 376 E CB 1.500 31.195 29.700 -0.009 0.000 1.068 376 E HN 0.498 nan 8.360 nan 0.000 0.401 377 Q N 3.997 123.805 119.800 0.013 0.000 2.061 377 Q HA -0.198 4.141 4.340 -0.003 0.000 0.204 377 Q C 1.134 177.138 176.000 0.007 0.000 0.984 377 Q CA 2.571 58.381 55.803 0.012 0.000 0.846 377 Q CB 0.053 28.798 28.738 0.013 0.000 0.902 377 Q HN 0.653 nan 8.270 nan 0.000 0.421 378 N N -1.546 117.156 118.700 0.004 0.000 2.092 378 N HA -0.114 4.624 4.740 -0.003 0.000 0.189 378 N C 1.644 177.153 175.510 -0.002 0.000 1.040 378 N CA 1.697 54.747 53.050 0.001 0.000 0.845 378 N CB -0.211 38.276 38.487 0.000 0.000 1.017 378 N HN 0.410 nan 8.380 nan 0.000 0.426 379 T N -1.572 112.979 114.554 -0.005 0.000 2.985 379 T HA 0.079 4.427 4.350 -0.003 0.000 0.266 379 T C 0.738 175.433 174.700 -0.009 0.000 1.076 379 T CA 0.549 62.644 62.100 -0.009 0.000 1.135 379 T CB 0.100 68.958 68.868 -0.016 0.000 0.890 379 T HN 0.002 nan 8.240 nan 0.000 0.480 380 K N 1.130 121.526 120.400 -0.006 0.000 3.391 380 K HA -0.132 4.186 4.320 -0.003 0.000 0.307 380 K C 0.280 176.874 176.600 -0.011 0.000 1.304 380 K CA 0.971 57.256 56.287 -0.004 0.000 0.904 380 K CB -2.675 29.824 32.500 -0.001 0.000 1.293 380 K HN 0.846 nan 8.250 nan 0.000 0.470 381 S N 1.149 116.835 115.700 -0.022 0.000 2.584 381 S HA 0.456 4.924 4.470 -0.003 0.000 0.273 381 S C -2.048 172.523 174.600 -0.048 0.000 1.311 381 S CA -1.100 57.078 58.200 -0.037 0.000 1.034 381 S CB 1.440 64.610 63.200 -0.049 0.000 0.939 381 S HN -0.020 nan 8.310 nan 0.000 0.513 382 P HA 0.222 nan 4.420 nan 0.000 0.260 382 P C 0.667 177.880 177.300 -0.144 0.000 1.651 382 P CA -0.364 62.696 63.100 -0.066 0.000 1.139 382 P CB 0.128 31.796 31.700 -0.054 0.000 1.756 383 L N 1.633 122.743 121.223 -0.188 0.000 2.012 383 L HA -0.079 4.259 4.340 -0.003 0.000 0.210 383 L C 0.652 177.028 176.870 -0.824 0.000 1.073 383 L CA 1.796 56.346 54.840 -0.483 0.000 0.748 383 L CB -0.475 41.353 42.059 -0.385 0.000 0.891 383 L HN 0.173 nan 8.230 nan 0.000 0.431 384 F N -1.995 117.953 119.950 -0.003 0.000 2.626 384 F HA 0.607 5.133 4.527 -0.000 0.000 0.311 384 F C -0.187 175.559 175.800 -0.091 0.000 1.088 384 F CA -0.722 57.263 58.000 -0.024 0.000 0.949 384 F CB 1.823 40.837 39.000 0.025 0.000 1.322 384 F HN -0.294 nan 8.300 nan 0.000 0.461 385 M N 1.148 120.765 119.600 0.029 0.000 2.421 385 M HA 0.783 5.261 4.480 -0.003 0.000 0.287 385 M C -1.349 174.709 176.300 -0.404 0.000 1.183 385 M CA -0.143 55.014 55.300 -0.239 0.000 0.916 385 M CB 2.590 35.100 32.600 -0.150 0.000 1.701 385 M HN 0.810 nan 8.290 nan 0.000 0.470 386 G N 2.401 110.670 108.800 -0.884 0.000 2.660 386 G HA2 0.520 4.478 3.960 -0.003 0.000 0.290 386 G HA3 0.520 4.478 3.960 -0.003 0.000 0.290 386 G C -2.511 172.067 174.900 -0.537 0.000 1.432 386 G CA -0.704 43.993 45.100 -0.672 0.000 0.807 386 G HN 0.731 nan 8.290 nan 0.000 0.485 387 K N 0.137 120.439 120.400 -0.163 0.000 2.397 387 K HA 0.638 4.956 4.320 -0.003 0.000 0.253 387 K C -1.269 175.288 176.600 -0.072 0.000 0.932 387 K CA -0.621 55.618 56.287 -0.080 0.000 0.795 387 K CB 2.365 34.820 32.500 -0.075 0.000 1.159 387 K HN 0.266 nan 8.250 nan 0.000 0.424 388 V N 5.338 125.085 119.914 -0.279 0.000 2.333 388 V HA 0.140 4.258 4.120 -0.003 0.000 0.274 388 V C 0.632 176.567 176.094 -0.266 0.000 1.028 388 V CA -0.430 61.656 62.300 -0.355 0.000 0.851 388 V CB 1.244 32.637 31.823 -0.716 0.000 1.000 388 V HN 0.762 nan 8.190 nan 0.000 0.456 389 V N 4.082 123.926 119.914 -0.117 0.000 3.085 389 V HA 0.210 4.328 4.120 -0.003 0.000 0.245 389 V C 0.707 176.787 176.094 -0.023 0.000 1.114 389 V CA 0.759 63.027 62.300 -0.055 0.000 1.108 389 V CB 0.107 31.912 31.823 -0.031 0.000 0.798 389 V HN 0.956 nan 8.190 nan 0.000 0.471 390 N N -0.458 118.226 118.700 -0.026 0.000 2.655 390 N HA 0.212 4.950 4.740 -0.003 0.000 0.277 390 N C -2.446 173.062 175.510 -0.005 0.000 1.177 390 N CA -0.898 52.150 53.050 -0.003 0.000 0.882 390 N CB 2.380 40.867 38.487 0.001 0.000 1.481 390 N HN -0.160 nan 8.380 nan 0.000 0.547 391 P HA -0.136 nan 4.420 nan 0.000 0.215 391 P C 0.568 177.870 177.300 0.004 0.000 1.157 391 P CA 1.382 64.487 63.100 0.009 0.000 0.874 391 P CB -0.083 31.636 31.700 0.031 0.000 0.790 392 T N -3.049 111.510 114.554 0.007 0.000 4.475 392 T HA 0.225 4.573 4.350 -0.003 0.000 0.254 392 T C 0.658 175.359 174.700 0.001 0.000 1.160 392 T CA 0.035 62.138 62.100 0.004 0.000 1.091 392 T CB -0.294 68.578 68.868 0.007 0.000 1.377 392 T HN -0.011 nan 8.240 nan 0.000 1.057 393 Q N 0.632 120.431 119.800 -0.002 0.000 1.773 393 Q HA 0.249 4.587 4.340 -0.003 0.000 0.185 393 Q C 0.512 176.509 176.000 -0.005 0.000 0.660 393 Q CA 1.035 56.836 55.803 -0.003 0.000 0.761 393 Q CB 0.038 28.773 28.738 -0.005 0.000 1.213 393 Q HN 0.945 nan 8.270 nan 0.000 0.399 394 K N 0.000 120.396 120.400 -0.006 0.000 2.780 394 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 394 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 394 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543