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 2xn5_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 0.315 nan 4.420 nan 0.000 0.268 363 P C -0.082 177.245 177.300 0.045 0.000 1.204 363 P CA -0.162 62.972 63.100 0.058 0.000 0.768 363 P CB 0.944 32.669 31.700 0.040 0.000 0.842 364 I N 3.085 123.671 120.570 0.026 0.000 2.342 364 I HA 0.294 4.461 4.170 -0.004 0.000 0.291 364 I C 0.444 176.561 176.117 0.001 0.000 1.010 364 I CA -0.555 60.753 61.300 0.014 0.000 1.308 364 I CB 0.746 38.752 38.000 0.010 0.000 1.400 364 I HN 0.197 nan 8.210 nan 0.000 0.488 365 I N 6.598 127.161 120.570 -0.011 0.000 2.382 365 I HA 0.296 4.463 4.170 -0.004 0.000 0.286 365 I C -0.485 175.610 176.117 -0.037 0.000 1.002 365 I CA -0.468 60.817 61.300 -0.025 0.000 1.135 365 I CB 1.395 39.375 38.000 -0.034 0.000 1.288 365 I HN 0.532 nan 8.210 nan 0.000 0.448 366 Q N 6.238 126.018 119.800 -0.034 0.000 2.368 366 Q HA 0.423 4.760 4.340 -0.004 0.000 0.263 366 Q C -0.643 175.326 176.000 -0.053 0.000 1.009 366 Q CA -0.776 55.004 55.803 -0.038 0.000 0.818 366 Q CB 2.245 30.973 28.738 -0.018 0.000 1.239 366 Q HN 0.501 nan 8.270 nan 0.000 0.464 367 I N 4.210 124.720 120.570 -0.099 0.000 2.213 367 I HA 0.011 4.179 4.170 -0.004 0.000 0.295 367 I C 0.303 176.388 176.117 -0.054 0.000 1.172 367 I CA 0.225 61.431 61.300 -0.156 0.000 1.443 367 I CB -0.691 37.074 38.000 -0.392 0.000 1.491 367 I HN 0.597 nan 8.210 nan 0.000 0.652 368 D N 4.562 124.970 120.400 0.013 0.000 2.571 368 D HA 0.149 4.787 4.640 -0.004 0.000 0.239 368 D C 0.396 176.741 176.300 0.074 0.000 1.267 368 D CA -0.363 53.663 54.000 0.043 0.000 0.823 368 D CB 0.633 41.446 40.800 0.020 0.000 1.056 368 D HN 0.540 nan 8.370 nan 0.000 0.494 369 R N -2.256 118.316 120.500 0.120 0.000 2.762 369 R HA 0.570 4.907 4.340 -0.004 0.000 0.271 369 R C -0.935 175.485 176.300 0.200 0.000 1.038 369 R CA -0.875 55.298 56.100 0.121 0.000 0.906 369 R CB 0.056 30.401 30.300 0.075 0.000 1.259 369 R HN -0.198 nan 8.270 nan 0.000 0.457 370 S N 0.734 116.502 115.700 0.113 0.000 2.642 370 S HA 0.150 4.618 4.470 -0.004 0.000 0.308 370 S C -0.562 174.135 174.600 0.161 0.000 1.255 370 S CA 0.318 58.552 58.200 0.057 0.000 1.057 370 S CB -0.542 62.659 63.200 0.002 0.000 0.785 370 S HN 0.370 nan 8.310 nan 0.000 0.500 371 F N 0.320 120.273 119.950 0.004 0.000 2.613 371 F HA 0.704 5.230 4.527 -0.003 0.000 0.310 371 F C -0.722 175.082 175.800 0.008 0.000 1.085 371 F CA -1.480 56.524 58.000 0.005 0.000 0.945 371 F CB 1.087 40.089 39.000 0.004 0.000 1.298 371 F HN 0.266 nan 8.300 nan 0.000 0.455 372 M N 3.027 122.729 119.600 0.171 0.000 2.314 372 M HA 0.549 5.027 4.480 -0.004 0.000 0.342 372 M C -1.396 175.050 176.300 0.244 0.000 1.171 372 M CA -0.885 54.474 55.300 0.099 0.000 1.098 372 M CB 1.815 34.457 32.600 0.070 0.000 1.559 372 M HN 0.707 nan 8.290 nan 0.000 0.459 373 L N 3.461 124.782 121.223 0.163 0.000 2.408 373 L HA 0.706 5.043 4.340 -0.004 0.000 0.268 373 L C -1.964 174.982 176.870 0.127 0.000 0.986 373 L CA -0.413 54.547 54.840 0.200 0.000 0.820 373 L CB 1.847 44.043 42.059 0.228 0.000 1.303 373 L HN 0.552 nan 8.230 nan 0.000 0.411 374 L N 5.651 126.944 121.223 0.117 0.000 2.408 374 L HA 0.602 4.940 4.340 -0.004 0.000 0.268 374 L C -0.804 176.134 176.870 0.112 0.000 0.986 374 L CA -0.176 54.728 54.840 0.106 0.000 0.820 374 L CB 2.026 44.131 42.059 0.077 0.000 1.303 374 L HN 0.437 nan 8.230 nan 0.000 0.411 375 I N 4.207 124.867 120.570 0.150 0.000 2.362 375 I HA 0.537 4.705 4.170 -0.004 0.000 0.289 375 I C -0.878 175.315 176.117 0.126 0.000 0.994 375 I CA -0.755 60.637 61.300 0.154 0.000 1.158 375 I CB 1.638 39.783 38.000 0.241 0.000 1.315 375 I HN 0.442 nan 8.210 nan 0.000 0.451 376 L N 4.128 125.401 121.223 0.083 0.000 2.354 376 L HA 0.696 5.033 4.340 -0.004 0.000 0.264 376 L C -0.610 176.287 176.870 0.046 0.000 1.008 376 L CA -0.435 54.437 54.840 0.054 0.000 0.819 376 L CB 1.740 43.820 42.059 0.036 0.000 1.339 376 L HN 0.401 nan 8.230 nan 0.000 0.420 377 E N 2.141 122.359 120.200 0.031 0.000 2.156 377 E HA 0.278 4.625 4.350 -0.004 0.000 0.279 377 E C 0.018 176.627 176.600 0.015 0.000 0.965 377 E CA -0.363 56.052 56.400 0.025 0.000 0.789 377 E CB 1.813 31.525 29.700 0.019 0.000 1.098 377 E HN 0.881 nan 8.360 nan 0.000 0.397 378 R N 2.313 122.822 120.500 0.015 0.000 2.073 378 R HA -0.105 4.233 4.340 -0.004 0.000 0.229 378 R C 2.060 178.364 176.300 0.007 0.000 1.120 378 R CA 1.709 57.815 56.100 0.011 0.000 0.967 378 R CB 0.018 30.324 30.300 0.010 0.000 0.862 378 R HN 0.561 nan 8.270 nan 0.000 0.436 379 S N -0.568 115.136 115.700 0.006 0.000 2.382 379 S HA -0.130 4.338 4.470 -0.004 0.000 0.228 379 S C 1.910 176.511 174.600 0.002 0.000 1.027 379 S CA 1.581 59.783 58.200 0.004 0.000 0.991 379 S CB -0.389 62.813 63.200 0.004 0.000 0.823 379 S HN 0.529 nan 8.310 nan 0.000 0.469 380 T N -1.701 112.853 114.554 0.001 0.000 3.044 380 T HA 0.312 4.660 4.350 -0.004 0.000 0.250 380 T C 0.626 175.324 174.700 -0.003 0.000 1.081 380 T CA -0.100 61.999 62.100 -0.002 0.000 1.040 380 T CB -0.511 68.354 68.868 -0.006 0.000 0.962 380 T HN 0.468 nan 8.240 nan 0.000 0.506 381 R N 0.631 121.131 120.500 0.000 0.000 3.525 381 R HA -0.111 4.226 4.340 -0.004 0.000 0.276 381 R C -0.697 175.602 176.300 -0.002 0.000 1.116 381 R CA 0.439 56.539 56.100 0.001 0.000 0.745 381 R CB -2.618 27.683 30.300 0.001 0.000 1.185 381 R HN 0.375 nan 8.270 nan 0.000 0.454 382 S N 0.631 116.328 115.700 -0.006 0.000 2.508 382 S HA 0.449 4.916 4.470 -0.004 0.000 0.284 382 S C 0.664 175.255 174.600 -0.015 0.000 1.192 382 S CA -0.687 57.504 58.200 -0.016 0.000 1.070 382 S CB 1.084 64.268 63.200 -0.027 0.000 1.004 382 S HN 0.198 nan 8.310 nan 0.000 0.493 383 I N 4.711 125.268 120.570 -0.022 0.000 2.347 383 I HA 0.077 4.245 4.170 -0.004 0.000 0.294 383 I C 0.960 177.030 176.117 -0.078 0.000 1.090 383 I CA -0.049 61.239 61.300 -0.020 0.000 1.314 383 I CB 0.279 38.273 38.000 -0.011 0.000 1.423 383 I HN 0.641 nan 8.210 nan 0.000 0.503 384 L N 6.223 127.395 121.223 -0.084 0.000 2.131 384 L HA 0.105 4.442 4.340 -0.004 0.000 0.206 384 L C -0.031 176.451 176.870 -0.647 0.000 1.087 384 L CA 1.220 55.883 54.840 -0.295 0.000 0.767 384 L CB -0.124 41.864 42.059 -0.119 0.000 0.917 384 L HN 0.386 nan 8.230 nan 0.000 0.441 385 F N -0.877 119.079 119.950 0.010 0.000 2.601 385 F HA 0.592 5.114 4.527 -0.007 0.000 0.309 385 F C -0.661 175.146 175.800 0.013 0.000 1.089 385 F CA -0.848 57.158 58.000 0.010 0.000 0.940 385 F CB 2.143 41.151 39.000 0.013 0.000 1.273 385 F HN -0.368 nan 8.300 nan 0.000 0.450 386 L N 1.602 122.937 121.223 0.187 0.000 2.445 386 L HA 1.006 5.343 4.340 -0.004 0.000 0.262 386 L C -0.737 176.185 176.870 0.086 0.000 0.974 386 L CA -0.074 54.830 54.840 0.106 0.000 0.822 386 L CB 2.139 44.230 42.059 0.054 0.000 1.339 386 L HN 0.754 nan 8.230 nan 0.000 0.409 387 G N 2.586 111.418 108.800 0.053 0.000 2.559 387 G HA2 0.467 4.424 3.960 -0.004 0.000 0.291 387 G HA3 0.467 4.424 3.960 -0.004 0.000 0.291 387 G C -2.211 172.663 174.900 -0.042 0.000 1.424 387 G CA -0.788 44.316 45.100 0.007 0.000 0.786 387 G HN 0.669 nan 8.290 nan 0.000 0.485 388 K N -0.049 120.292 120.400 -0.098 0.000 2.443 388 K HA 0.641 4.959 4.320 -0.004 0.000 0.252 388 K C -1.332 175.097 176.600 -0.285 0.000 0.933 388 K CA -0.641 55.536 56.287 -0.183 0.000 0.792 388 K CB 2.389 34.820 32.500 -0.115 0.000 1.185 388 K HN 0.293 nan 8.250 nan 0.000 0.425 389 V N 5.551 125.125 119.914 -0.565 0.000 2.318 389 V HA 0.127 4.244 4.120 -0.004 0.000 0.271 389 V C 0.714 176.560 176.094 -0.414 0.000 1.030 389 V CA -0.466 61.485 62.300 -0.581 0.000 0.844 389 V CB 1.108 32.320 31.823 -1.019 0.000 1.015 389 V HN 0.754 nan 8.190 nan 0.000 0.460 390 V N 3.187 122.976 119.914 -0.208 0.000 2.672 390 V HA 0.190 4.307 4.120 -0.004 0.000 0.242 390 V C 0.787 176.840 176.094 -0.068 0.000 1.059 390 V CA 0.770 63.002 62.300 -0.113 0.000 1.081 390 V CB -0.002 31.776 31.823 -0.075 0.000 0.752 390 V HN 0.826 nan 8.190 nan 0.000 0.472 391 N N 0.706 119.368 118.700 -0.064 0.000 2.577 391 N HA 0.282 5.019 4.740 -0.004 0.000 0.275 391 N C -2.153 173.340 175.510 -0.028 0.000 1.091 391 N CA -1.731 51.301 53.050 -0.030 0.000 0.843 391 N CB 2.062 40.536 38.487 -0.021 0.000 1.295 391 N HN 0.014 nan 8.380 nan 0.000 0.530 392 P HA 0.016 nan 4.420 nan 0.000 0.237 392 P C 0.652 177.956 177.300 0.008 0.000 1.178 392 P CA 0.807 63.912 63.100 0.008 0.000 0.766 392 P CB 0.061 31.798 31.700 0.061 0.000 0.876 393 T N -4.080 110.476 114.554 0.004 0.000 3.105 393 T HA 0.130 4.477 4.350 -0.004 0.000 0.253 393 T C 0.498 175.196 174.700 -0.003 0.000 1.047 393 T CA -0.462 61.640 62.100 0.003 0.000 0.944 393 T CB -0.302 68.570 68.868 0.006 0.000 1.016 393 T HN 0.097 nan 8.240 nan 0.000 0.544 394 E N 0.977 121.171 120.200 -0.009 0.000 2.392 394 E HA 0.503 4.851 4.350 -0.004 0.000 0.264 394 E C -0.242 176.352 176.600 -0.009 0.000 1.024 394 E CA -0.292 56.102 56.400 -0.011 0.000 0.903 394 E CB 0.555 30.245 29.700 -0.017 0.000 0.963 394 E HN 0.563 nan 8.360 nan 0.000 0.432 395 A N 0.000 122.816 122.820 -0.007 0.000 2.254 395 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 395 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 395 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 395 A HN 0.000 nan 8.150 nan 0.000 0.486