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 2xn7_1_B DATA FIRST_RESID 362 DATA SEQUENCE HPIIQIDRSF MLLILERSTR SILFLGKVVN PTEA 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 362 H HA 0.000 nan 4.556 nan 0.000 0.296 362 H C 0.000 175.323 175.328 -0.008 0.000 0.993 362 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 362 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 363 P HA 0.311 nan 4.420 nan 0.000 0.268 363 P C -0.087 177.241 177.300 0.047 0.000 1.205 363 P CA -0.178 62.956 63.100 0.057 0.000 0.771 363 P CB 1.024 32.747 31.700 0.038 0.000 0.858 364 I N 2.655 123.240 120.570 0.026 0.000 2.353 364 I HA 0.315 4.483 4.170 -0.004 0.000 0.293 364 I C 0.408 176.524 176.117 -0.001 0.000 0.992 364 I CA -0.637 60.670 61.300 0.013 0.000 1.268 364 I CB 0.903 38.908 38.000 0.008 0.000 1.387 364 I HN 0.199 nan 8.210 nan 0.000 0.478 365 I N 6.452 127.014 120.570 -0.013 0.000 2.411 365 I HA 0.282 4.450 4.170 -0.004 0.000 0.284 365 I C -0.577 175.514 176.117 -0.042 0.000 1.012 365 I CA -0.444 60.839 61.300 -0.028 0.000 1.119 365 I CB 1.274 39.251 38.000 -0.037 0.000 1.261 365 I HN 0.521 nan 8.210 nan 0.000 0.448 366 Q N 6.605 126.380 119.800 -0.041 0.000 2.368 366 Q HA 0.444 4.782 4.340 -0.004 0.000 0.263 366 Q C -0.628 175.332 176.000 -0.067 0.000 1.009 366 Q CA -0.742 55.033 55.803 -0.047 0.000 0.818 366 Q CB 2.509 31.232 28.738 -0.025 0.000 1.239 366 Q HN 0.514 nan 8.270 nan 0.000 0.464 367 I N 4.164 124.662 120.570 -0.120 0.000 2.213 367 I HA 0.020 4.188 4.170 -0.004 0.000 0.295 367 I C 0.230 176.292 176.117 -0.092 0.000 1.172 367 I CA 0.235 61.418 61.300 -0.196 0.000 1.443 367 I CB -0.575 37.152 38.000 -0.454 0.000 1.491 367 I HN 0.623 nan 8.210 nan 0.000 0.652 368 D N 4.964 125.357 120.400 -0.011 0.000 2.599 368 D HA 0.167 4.805 4.640 -0.004 0.000 0.249 368 D C 0.334 176.673 176.300 0.066 0.000 1.313 368 D CA -0.395 53.623 54.000 0.029 0.000 0.815 368 D CB 0.616 41.422 40.800 0.011 0.000 1.077 368 D HN 0.552 nan 8.370 nan 0.000 0.492 369 R N -2.358 118.209 120.500 0.113 0.000 2.756 369 R HA 0.574 4.912 4.340 -0.004 0.000 0.273 369 R C -1.033 175.395 176.300 0.214 0.000 1.030 369 R CA -0.879 55.295 56.100 0.122 0.000 0.887 369 R CB 0.037 30.383 30.300 0.076 0.000 1.274 369 R HN -0.188 nan 8.270 nan 0.000 0.461 370 S N 0.725 116.506 115.700 0.134 0.000 2.558 370 S HA 0.231 4.699 4.470 -0.004 0.000 0.293 370 S C -0.547 174.167 174.600 0.190 0.000 1.292 370 S CA 0.180 58.435 58.200 0.090 0.000 1.063 370 S CB -0.468 62.741 63.200 0.016 0.000 0.831 370 S HN 0.372 nan 8.310 nan 0.000 0.499 371 F N 0.031 119.984 119.950 0.004 0.000 2.645 371 F HA 0.727 5.252 4.527 -0.002 0.000 0.310 371 F C -0.819 174.985 175.800 0.007 0.000 1.102 371 F CA -1.491 56.512 58.000 0.005 0.000 0.952 371 F CB 1.109 40.111 39.000 0.004 0.000 1.326 371 F HN 0.280 nan 8.300 nan 0.000 0.456 372 M N 2.590 122.281 119.600 0.152 0.000 2.409 372 M HA 0.621 5.099 4.480 -0.004 0.000 0.329 372 M C -1.577 174.849 176.300 0.211 0.000 1.180 372 M CA -1.022 54.318 55.300 0.066 0.000 1.053 372 M CB 2.039 34.672 32.600 0.054 0.000 1.586 372 M HN 0.707 nan 8.290 nan 0.000 0.461 373 L N 3.166 124.466 121.223 0.128 0.000 2.410 373 L HA 0.680 5.018 4.340 -0.004 0.000 0.270 373 L C -2.048 174.890 176.870 0.114 0.000 0.983 373 L CA -0.402 54.542 54.840 0.174 0.000 0.822 373 L CB 1.801 43.981 42.059 0.201 0.000 1.285 373 L HN 0.547 nan 8.230 nan 0.000 0.409 374 L N 5.703 126.992 121.223 0.110 0.000 2.365 374 L HA 0.600 4.938 4.340 -0.004 0.000 0.273 374 L C -0.696 176.241 176.870 0.112 0.000 1.000 374 L CA -0.150 54.751 54.840 0.100 0.000 0.819 374 L CB 1.972 44.074 42.059 0.072 0.000 1.284 374 L HN 0.462 nan 8.230 nan 0.000 0.418 375 I N 4.041 124.701 120.570 0.150 0.000 2.355 375 I HA 0.443 4.610 4.170 -0.004 0.000 0.288 375 I C -0.864 175.329 176.117 0.127 0.000 0.999 375 I CA -0.377 61.019 61.300 0.161 0.000 1.163 375 I CB 1.275 39.435 38.000 0.266 0.000 1.316 375 I HN 0.350 nan 8.210 nan 0.000 0.454 376 L N 5.933 127.206 121.223 0.083 0.000 2.346 376 L HA 0.474 4.812 4.340 -0.004 0.000 0.274 376 L C 0.077 176.974 176.870 0.045 0.000 1.007 376 L CA -0.582 54.288 54.840 0.051 0.000 0.818 376 L CB 1.831 43.912 42.059 0.036 0.000 1.284 376 L HN 0.509 nan 8.230 nan 0.000 0.424 377 E N 2.789 123.006 120.200 0.028 0.000 2.197 377 E HA 0.237 4.585 4.350 -0.004 0.000 0.281 377 E C 0.277 176.885 176.600 0.014 0.000 0.995 377 E CA -0.237 56.176 56.400 0.022 0.000 0.808 377 E CB 1.521 31.229 29.700 0.013 0.000 1.093 377 E HN 0.516 nan 8.360 nan 0.000 0.394 378 R N 1.518 122.026 120.500 0.014 0.000 2.062 378 R HA -0.097 4.240 4.340 -0.004 0.000 0.229 378 R C 2.258 178.562 176.300 0.006 0.000 1.128 378 R CA 1.580 57.686 56.100 0.010 0.000 0.960 378 R CB -0.189 30.117 30.300 0.010 0.000 0.855 378 R HN 0.606 nan 8.270 nan 0.000 0.432 379 S N 0.042 115.745 115.700 0.005 0.000 2.399 379 S HA -0.135 4.333 4.470 -0.004 0.000 0.231 379 S C 1.934 176.535 174.600 0.000 0.000 1.022 379 S CA 1.774 59.976 58.200 0.003 0.000 0.983 379 S CB -0.344 62.858 63.200 0.003 0.000 0.803 379 S HN 0.470 nan 8.310 nan 0.000 0.480 380 T N -1.963 112.591 114.554 -0.001 0.000 3.040 380 T HA 0.343 4.691 4.350 -0.004 0.000 0.250 380 T C 0.575 175.272 174.700 -0.005 0.000 1.058 380 T CA -0.192 61.906 62.100 -0.004 0.000 0.988 380 T CB -0.454 68.409 68.868 -0.008 0.000 0.993 380 T HN 0.468 nan 8.240 nan 0.000 0.519 381 R N 0.791 121.290 120.500 -0.002 0.000 3.525 381 R HA -0.110 4.228 4.340 -0.004 0.000 0.276 381 R C -0.764 175.534 176.300 -0.005 0.000 1.116 381 R CA 0.441 56.541 56.100 -0.000 0.000 0.745 381 R CB -2.649 27.651 30.300 -0.000 0.000 1.185 381 R HN 0.410 nan 8.270 nan 0.000 0.454 382 S N 0.744 116.439 115.700 -0.009 0.000 2.525 382 S HA 0.440 4.908 4.470 -0.004 0.000 0.278 382 S C 0.715 175.303 174.600 -0.020 0.000 1.234 382 S CA -0.675 57.512 58.200 -0.021 0.000 1.058 382 S CB 1.222 64.402 63.200 -0.034 0.000 0.983 382 S HN 0.195 nan 8.310 nan 0.000 0.495 383 I N 4.370 124.923 120.570 -0.028 0.000 2.347 383 I HA 0.076 4.243 4.170 -0.004 0.000 0.294 383 I C 0.956 177.020 176.117 -0.088 0.000 1.090 383 I CA -0.046 61.238 61.300 -0.026 0.000 1.314 383 I CB 0.260 38.252 38.000 -0.014 0.000 1.423 383 I HN 0.642 nan 8.210 nan 0.000 0.503 384 L N 6.179 127.341 121.223 -0.100 0.000 2.095 384 L HA 0.111 4.449 4.340 -0.004 0.000 0.204 384 L C -0.011 176.448 176.870 -0.684 0.000 1.080 384 L CA 1.190 55.831 54.840 -0.332 0.000 0.759 384 L CB -0.099 41.855 42.059 -0.176 0.000 0.914 384 L HN 0.380 nan 8.230 nan 0.000 0.439 385 F N -0.916 119.039 119.950 0.008 0.000 2.601 385 F HA 0.605 5.128 4.527 -0.007 0.000 0.309 385 F C -0.649 175.156 175.800 0.009 0.000 1.089 385 F CA -0.876 57.128 58.000 0.007 0.000 0.940 385 F CB 2.135 41.141 39.000 0.010 0.000 1.273 385 F HN -0.370 nan 8.300 nan 0.000 0.450 386 L N 1.489 122.822 121.223 0.183 0.000 2.482 386 L HA 0.976 5.314 4.340 -0.004 0.000 0.263 386 L C -0.773 176.143 176.870 0.076 0.000 0.957 386 L CA -0.045 54.856 54.840 0.101 0.000 0.836 386 L CB 1.998 44.088 42.059 0.051 0.000 1.324 386 L HN 0.738 nan 8.230 nan 0.000 0.406 387 G N 2.720 111.545 108.800 0.041 0.000 2.600 387 G HA2 0.518 4.476 3.960 -0.004 0.000 0.293 387 G HA3 0.518 4.476 3.960 -0.004 0.000 0.293 387 G C -2.144 172.717 174.900 -0.065 0.000 1.408 387 G CA -0.778 44.317 45.100 -0.009 0.000 0.782 387 G HN 0.658 nan 8.290 nan 0.000 0.482 388 K N -0.060 120.268 120.400 -0.119 0.000 2.471 388 K HA 0.622 4.940 4.320 -0.004 0.000 0.252 388 K C -1.438 174.983 176.600 -0.298 0.000 0.938 388 K CA -0.614 55.551 56.287 -0.204 0.000 0.796 388 K CB 2.393 34.818 32.500 -0.124 0.000 1.161 388 K HN 0.290 nan 8.250 nan 0.000 0.425 389 V N 5.436 125.008 119.914 -0.571 0.000 2.328 389 V HA 0.153 4.271 4.120 -0.004 0.000 0.278 389 V C 0.645 176.509 176.094 -0.384 0.000 1.021 389 V CA -0.493 61.473 62.300 -0.557 0.000 0.838 389 V CB 1.153 32.422 31.823 -0.923 0.000 0.999 389 V HN 0.755 nan 8.190 nan 0.000 0.447 390 V N 3.212 123.012 119.914 -0.189 0.000 2.788 390 V HA 0.214 4.332 4.120 -0.004 0.000 0.241 390 V C 0.732 176.796 176.094 -0.049 0.000 1.083 390 V CA 0.710 62.953 62.300 -0.095 0.000 1.103 390 V CB 0.132 31.916 31.823 -0.067 0.000 0.800 390 V HN 0.826 nan 8.190 nan 0.000 0.476 391 N N 0.805 119.476 118.700 -0.049 0.000 2.576 391 N HA 0.283 5.021 4.740 -0.004 0.000 0.269 391 N C -2.093 173.407 175.510 -0.017 0.000 1.058 391 N CA -1.789 51.249 53.050 -0.019 0.000 0.860 391 N CB 2.018 40.496 38.487 -0.015 0.000 1.249 391 N HN 0.035 nan 8.380 nan 0.000 0.525 392 P HA 0.015 nan 4.420 nan 0.000 0.234 392 P C 0.543 177.850 177.300 0.013 0.000 1.167 392 P CA 0.817 63.928 63.100 0.018 0.000 0.763 392 P CB 0.098 31.840 31.700 0.069 0.000 0.835 393 T N -4.341 110.218 114.554 0.008 0.000 3.085 393 T HA 0.133 4.481 4.350 -0.004 0.000 0.264 393 T C 0.478 175.178 174.700 -0.001 0.000 1.019 393 T CA -0.474 61.629 62.100 0.005 0.000 0.910 393 T CB -0.327 68.546 68.868 0.008 0.000 1.059 393 T HN 0.074 nan 8.240 nan 0.000 0.542 394 E N 1.438 121.634 120.200 -0.006 0.000 2.465 394 E HA 0.424 4.771 4.350 -0.004 0.000 0.260 394 E C 0.414 177.009 176.600 -0.008 0.000 0.980 394 E CA -0.300 56.095 56.400 -0.009 0.000 0.927 394 E CB 0.463 30.154 29.700 -0.015 0.000 0.934 394 E HN 0.557 nan 8.360 nan 0.000 0.459 395 A N 0.000 122.816 122.820 -0.006 0.000 2.254 395 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 395 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 395 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486