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 2epx_1_A DATA FIRST_RESID 464 DATA SEQUENCE GSSGSSGTGK KPYECIECGK AFIQNTSLIR HWRYYHTGEK PSGPSSG 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 464 G HA2 0.000 nan 3.960 nan 0.000 0.244 464 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 464 G C 0.000 174.897 174.900 -0.005 0.000 0.946 464 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 465 S N -0.042 115.654 115.700 -0.006 0.000 2.580 465 S HA 0.611 5.076 4.470 -0.007 0.000 0.281 465 S C -1.948 172.647 174.600 -0.008 0.000 1.129 465 S CA -0.761 57.435 58.200 -0.007 0.000 0.862 465 S CB 2.202 65.398 63.200 -0.006 0.000 1.090 465 S HN 0.472 8.779 8.310 -0.006 0.000 0.451 466 S N 0.449 116.143 115.700 -0.009 0.000 2.556 466 S HA 0.727 5.191 4.470 -0.010 0.000 0.280 466 S C -0.988 173.604 174.600 -0.013 0.000 1.141 466 S CA 0.065 58.258 58.200 -0.011 0.000 0.883 466 S CB 2.241 65.434 63.200 -0.011 0.000 1.103 466 S HN 0.951 9.256 8.310 -0.010 0.000 0.453 467 G N 1.432 110.223 108.800 -0.014 0.000 2.364 467 G HA2 0.086 4.034 3.960 -0.019 0.000 0.286 467 G HA3 0.086 4.036 3.960 -0.016 0.000 0.286 467 G C -2.040 172.850 174.900 -0.017 0.000 1.241 467 G CA 0.331 45.421 45.100 -0.017 0.000 0.887 467 G HN -0.016 8.266 8.290 -0.013 0.000 0.484 468 S N 0.464 116.153 115.700 -0.018 0.000 2.668 468 S HA 0.138 4.598 4.470 -0.016 0.000 0.277 468 S C -1.197 173.393 174.600 -0.017 0.000 1.170 468 S CA -0.031 58.158 58.200 -0.018 0.000 0.994 468 S CB 1.782 64.969 63.200 -0.022 0.000 1.051 468 S HN 0.008 8.306 8.310 -0.020 0.000 0.484 469 S N 5.589 121.281 115.700 -0.014 0.000 2.411 469 S HA 0.152 4.614 4.470 -0.013 0.000 0.294 469 S C 0.378 174.971 174.600 -0.013 0.000 1.115 469 S CA 0.152 58.345 58.200 -0.013 0.000 1.071 469 S CB 0.120 63.314 63.200 -0.010 0.000 0.967 469 S HN 0.354 8.656 8.310 -0.013 0.000 0.488 470 G N 4.333 113.125 108.800 -0.014 0.000 2.663 470 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.686 470 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.686 470 G C -1.953 172.937 174.900 -0.016 0.000 1.246 470 G CA -0.348 44.744 45.100 -0.013 0.000 0.795 470 G HN 0.196 8.478 8.290 -0.014 0.000 0.627 471 T N -0.003 114.542 114.554 -0.016 0.000 3.128 471 T HA -0.040 4.299 4.350 -0.019 0.000 0.363 471 T C -0.191 174.499 174.700 -0.016 0.000 1.610 471 T CA -0.382 61.707 62.100 -0.019 0.000 1.126 471 T CB 0.972 69.825 68.868 -0.025 0.000 1.416 471 T HN -0.241 7.991 8.240 -0.014 0.000 0.480 472 G N 3.269 112.060 108.800 -0.016 0.000 2.398 472 G HA2 0.064 4.016 3.960 -0.012 0.000 0.246 472 G HA3 0.064 4.017 3.960 -0.012 0.000 0.246 472 G C -0.769 174.122 174.900 -0.014 0.000 1.289 472 G CA -0.366 44.726 45.100 -0.013 0.000 0.869 472 G HN 0.136 8.416 8.290 -0.017 0.000 0.543 473 K N 0.238 120.630 120.400 -0.014 0.000 2.402 473 K HA -0.251 4.061 4.320 -0.014 0.000 0.265 473 K C -0.548 176.043 176.600 -0.015 0.000 0.978 473 K CA 0.257 56.535 56.287 -0.015 0.000 0.913 473 K CB 0.503 32.992 32.500 -0.019 0.000 0.954 473 K HN -0.072 8.170 8.250 -0.013 0.000 0.511 474 K N 0.182 120.573 120.400 -0.016 0.000 2.480 474 K HA 0.336 4.653 4.320 -0.005 0.000 0.258 474 K C -1.799 174.769 176.600 -0.053 0.000 0.990 474 K CA -2.326 53.956 56.287 -0.008 0.000 0.857 474 K CB 1.541 34.055 32.500 0.024 0.000 1.384 474 K HN 0.180 8.419 8.250 -0.018 0.000 0.446 475 P HA -0.046 4.171 4.420 -0.338 0.000 0.219 475 P C -0.954 175.972 177.300 -0.623 0.000 1.150 475 P CA 0.975 63.871 63.100 -0.339 0.000 0.814 475 P CB 0.664 32.216 31.700 -0.248 0.000 0.787 476 Y N -2.540 117.816 120.300 0.093 0.000 2.433 476 Y HA 0.171 4.785 4.550 0.106 0.000 0.337 476 Y C -2.254 173.759 175.900 0.188 0.000 1.026 476 Y CA -0.785 57.397 58.100 0.136 0.000 1.037 476 Y CB 3.330 41.878 38.460 0.147 0.000 1.245 476 Y HN -0.811 7.564 8.280 0.159 0.000 0.443 477 E N 1.954 122.350 120.200 0.326 0.000 2.334 477 E HA 0.241 4.838 4.350 0.247 -0.099 0.280 477 E C -1.464 175.313 176.600 0.295 0.000 0.899 477 E CA -1.129 55.418 56.400 0.245 0.000 0.813 477 E CB 2.971 32.738 29.700 0.112 0.000 1.318 477 E HN 0.071 8.620 8.360 0.315 0.000 0.399 478 C N 5.097 124.604 119.300 0.345 0.000 2.597 478 C HA -0.071 4.823 4.460 0.724 0.000 0.412 478 C C 1.740 176.871 174.990 0.235 0.000 1.348 478 C CA 0.475 59.731 59.018 0.397 0.000 1.769 478 C CB 0.732 28.619 27.740 0.244 0.000 2.641 478 C HN 0.449 8.803 8.230 0.329 0.072 0.612 479 I N 2.116 122.845 120.570 0.265 0.000 3.526 479 I HA 0.133 4.376 4.170 0.122 0.000 0.294 479 I C 0.542 176.689 176.117 0.050 0.000 1.229 479 I CA 1.514 62.910 61.300 0.160 0.000 1.408 479 I CB 0.688 38.818 38.000 0.215 0.000 1.127 479 I HN 0.220 8.682 8.210 0.419 0.000 0.439 480 E N -0.621 119.537 120.200 -0.070 0.000 2.097 480 E HA -0.236 4.018 4.350 -0.159 0.000 0.196 480 E C 0.651 177.217 176.600 -0.057 0.000 1.000 480 E CA 2.549 58.830 56.400 -0.199 0.000 0.804 480 E CB 0.097 29.396 29.700 -0.669 0.000 0.740 480 E HN 0.218 8.492 8.360 -0.144 0.000 0.454 481 C N -5.624 113.707 119.300 0.052 0.000 3.054 481 C HA 0.331 4.813 4.460 0.037 0.000 0.527 481 C C 0.155 175.152 174.990 0.012 0.000 1.347 481 C CA -0.507 58.547 59.018 0.060 0.000 2.453 481 C CB 1.747 29.567 27.740 0.133 0.000 3.406 481 C HN -0.487 7.780 8.230 0.077 0.009 0.562 482 G N -0.039 108.764 108.800 0.004 0.000 2.173 482 G HA2 -0.288 3.820 3.960 0.014 0.000 0.142 482 G HA3 -0.288 3.656 3.960 -0.026 0.000 0.142 482 G C -0.585 174.264 174.900 -0.085 0.000 1.019 482 G CA -0.400 44.689 45.100 -0.019 0.000 0.699 482 G HN -0.434 7.872 8.290 0.028 0.000 0.495 483 K N 1.495 121.801 120.400 -0.157 0.000 2.455 483 K HA -0.151 3.943 4.320 -0.377 0.000 0.269 483 K C -1.116 175.304 176.600 -0.301 0.000 0.972 483 K CA 0.485 56.563 56.287 -0.348 0.000 0.938 483 K CB 0.609 32.749 32.500 -0.599 0.000 0.931 483 K HN -0.533 7.644 8.250 -0.122 0.000 0.507 484 A N 1.502 123.982 122.820 -0.567 0.000 2.401 484 A HA 0.259 4.492 4.320 -0.145 0.000 0.310 484 A C -1.412 175.712 177.584 -0.767 0.000 1.075 484 A CA -0.994 50.799 52.037 -0.407 0.000 0.746 484 A CB 2.593 21.450 19.000 -0.238 0.000 1.277 484 A HN 0.130 7.830 8.150 -0.750 0.000 0.425 485 F N -0.455 119.524 119.950 0.049 0.000 2.754 485 F HA 0.298 4.839 4.527 0.023 0.000 0.320 485 F C -0.626 175.242 175.800 0.113 0.000 1.156 485 F CA -0.512 57.525 58.000 0.062 0.000 0.950 485 F CB 4.260 43.296 39.000 0.060 0.000 1.388 485 F HN 0.363 8.745 8.300 0.135 0.000 0.485 486 I N -2.243 118.530 120.570 0.338 0.000 4.244 486 I HA 0.010 4.316 4.170 0.226 0.000 0.318 486 I C -0.859 175.442 176.117 0.307 0.000 1.282 486 I CA 0.391 61.840 61.300 0.249 0.000 1.276 486 I CB 1.051 39.139 38.000 0.146 0.000 1.183 486 I HN 0.018 8.448 8.210 0.367 0.000 0.431 487 Q N -2.239 117.691 119.800 0.217 0.000 2.378 487 Q HA 0.191 4.655 4.340 0.206 0.000 0.276 487 Q C -0.784 174.919 176.000 -0.495 0.000 1.083 487 Q CA -1.223 54.606 55.803 0.043 0.000 0.856 487 Q CB 2.277 30.997 28.738 -0.030 0.000 1.383 487 Q HN -0.684 7.706 8.270 0.199 0.000 0.458 488 N N 0.837 119.042 118.700 -0.825 0.000 2.092 488 N HA -0.169 2.953 4.740 -2.696 0.000 0.189 488 N C 1.768 176.869 175.510 -0.681 0.000 1.040 488 N CA 3.458 55.711 53.050 -1.329 0.000 0.845 488 N CB -0.372 37.702 38.487 -0.689 0.000 1.017 488 N HN 0.421 8.580 8.380 -0.367 0.000 0.426 489 T N 0.780 115.091 114.554 -0.406 0.000 2.778 489 T HA -0.229 3.957 4.350 -0.274 0.000 0.269 489 T C 2.303 176.772 174.700 -0.386 0.000 1.050 489 T CA 3.748 65.665 62.100 -0.304 0.000 1.137 489 T CB -0.780 67.972 68.868 -0.192 0.000 0.860 489 T HN 0.032 8.073 8.240 -0.331 0.000 0.468 490 S N 0.906 116.342 115.700 -0.439 0.000 2.419 490 S HA -0.192 3.982 4.470 -0.494 0.000 0.233 490 S C 1.464 175.275 174.600 -1.315 0.000 1.016 490 S CA 2.785 60.613 58.200 -0.620 0.000 0.974 490 S CB -0.495 62.525 63.200 -0.300 0.000 0.786 490 S HN 0.057 8.117 8.310 -0.376 0.024 0.492 491 L N 2.168 122.827 121.223 -0.940 0.000 2.084 491 L HA -0.103 3.481 4.340 -1.261 0.000 0.202 491 L C 0.699 177.411 176.870 -0.264 0.000 1.074 491 L CA 2.715 57.141 54.840 -0.691 0.000 0.757 491 L CB -0.041 41.899 42.059 -0.198 0.000 0.918 491 L HN -0.228 7.424 8.230 -0.695 0.161 0.444 492 I N -1.215 119.213 120.570 -0.237 0.000 2.248 492 I HA -0.692 3.481 4.170 0.005 0.000 0.248 492 I C 2.024 178.127 176.117 -0.023 0.000 1.107 492 I CA 4.078 65.326 61.300 -0.086 0.000 1.373 492 I CB -0.619 37.292 38.000 -0.149 0.000 1.055 492 I HN -0.511 7.493 8.210 -0.342 0.000 0.418 493 R N -1.716 118.640 120.500 -0.242 0.000 2.103 493 R HA -0.476 3.687 4.340 -0.296 0.000 0.234 493 R C 2.428 178.573 176.300 -0.259 0.000 1.132 493 R CA 3.972 59.808 56.100 -0.440 0.000 0.925 493 R CB -0.293 29.536 30.300 -0.785 0.000 0.842 493 R HN -0.347 7.697 8.270 -0.352 0.015 0.430 494 H N -0.163 118.761 119.070 -0.243 0.000 2.426 494 H HA -0.294 4.371 4.556 0.182 0.000 0.298 494 H C 1.941 177.373 175.328 0.175 0.000 1.107 494 H CA 3.190 59.278 56.048 0.066 0.000 1.298 494 H CB -0.144 29.731 29.762 0.188 0.000 1.377 494 H HN -0.601 7.524 8.280 -0.258 0.000 0.519 495 W N -2.809 118.538 121.300 0.078 0.000 2.374 495 W HA -0.210 4.612 4.660 0.270 0.000 0.288 495 W C 0.136 176.721 176.519 0.110 0.000 1.218 495 W CA 4.066 61.498 57.345 0.144 0.000 1.245 495 W CB 0.478 30.023 29.460 0.142 0.000 1.126 495 W HN -0.431 7.894 8.180 0.433 0.114 0.545 496 R N -4.966 115.741 120.500 0.345 0.000 2.767 496 R HA 0.347 4.827 4.340 0.234 0.000 0.377 496 R C -0.495 176.010 176.300 0.343 0.000 1.151 496 R CA -0.848 55.424 56.100 0.286 0.000 1.046 496 R CB -0.481 29.967 30.300 0.247 0.000 1.404 496 R HN -0.419 7.913 8.270 0.323 0.131 0.580 497 Y N -1.985 118.306 120.300 -0.015 0.000 2.736 497 Y HA 0.020 4.498 4.550 -0.120 0.000 0.272 497 Y C -0.130 175.601 175.900 -0.281 0.000 1.118 497 Y CA 1.876 59.920 58.100 -0.092 0.000 1.248 497 Y CB 2.796 41.299 38.460 0.071 0.000 1.437 497 Y HN -0.664 7.600 8.280 0.232 0.155 0.481 498 Y N -3.574 116.664 120.300 -0.103 0.000 2.664 498 Y HA 0.072 4.572 4.550 -0.083 0.000 0.278 498 Y C 1.533 177.342 175.900 -0.152 0.000 1.130 498 Y CA 1.606 59.604 58.100 -0.171 0.000 1.260 498 Y CB 1.306 39.611 38.460 -0.259 0.000 1.369 498 Y HN -0.840 7.492 8.280 0.086 0.000 0.499 499 H N -1.501 117.519 119.070 -0.084 0.000 2.269 499 H HA -0.197 4.296 4.556 -0.106 0.000 0.299 499 H C 1.677 176.970 175.328 -0.058 0.000 1.058 499 H CA 2.402 58.369 56.048 -0.136 0.000 1.246 499 H CB 0.728 30.298 29.762 -0.320 0.000 1.376 499 H HN -0.703 7.366 8.280 -0.351 0.000 0.503 500 T N -3.620 111.012 114.554 0.131 0.000 3.273 500 T HA 0.001 4.394 4.350 0.072 0.000 0.254 500 T C -0.339 174.393 174.700 0.052 0.000 1.002 500 T CA -0.297 61.860 62.100 0.096 0.000 0.913 500 T CB 0.146 69.100 68.868 0.143 0.000 1.056 500 T HN -0.601 7.734 8.240 0.159 0.000 0.576 501 G N 0.343 109.151 108.800 0.013 0.000 3.227 501 G HA2 0.233 4.164 3.960 -0.048 0.000 0.171 501 G HA3 0.233 4.310 3.960 -0.115 -0.185 0.171 501 G C -1.238 173.617 174.900 -0.075 0.000 1.463 501 G CA -1.159 43.905 45.100 -0.059 0.000 1.016 501 G HN -0.610 7.486 8.290 0.024 0.209 0.594 502 E N 0.993 121.113 120.200 -0.133 0.000 2.366 502 E HA 0.019 4.322 4.350 -0.078 0.000 0.266 502 E C -0.205 176.355 176.600 -0.067 0.000 1.051 502 E CA 0.010 56.346 56.400 -0.106 0.000 0.884 502 E CB 0.735 30.349 29.700 -0.143 0.000 1.006 502 E HN 0.014 8.249 8.360 -0.207 0.000 0.417 503 K N 1.840 122.218 120.400 -0.038 0.000 4.387 503 K HA -0.171 4.144 4.320 -0.009 0.000 0.290 503 K C -1.904 174.701 176.600 0.008 0.000 0.936 503 K CA -0.074 56.206 56.287 -0.012 0.000 0.890 503 K CB -1.533 30.963 32.500 -0.006 0.000 1.617 503 K HN 0.487 8.713 8.250 -0.040 0.000 0.437 504 P HA -0.093 4.348 4.420 0.034 0.000 0.219 504 P C 0.495 177.810 177.300 0.025 0.000 1.150 504 P CA 0.935 64.049 63.100 0.022 0.000 0.814 504 P CB 0.624 32.332 31.700 0.014 0.000 0.787 505 S N -1.322 114.388 115.700 0.017 0.000 2.488 505 S HA 0.085 4.566 4.470 0.019 0.000 0.310 505 S C -0.289 174.322 174.600 0.019 0.000 1.093 505 S CA -1.114 57.096 58.200 0.017 0.000 1.129 505 S CB -0.268 62.938 63.200 0.010 0.000 0.989 505 S HN -0.409 7.889 8.310 0.012 0.019 0.479 506 G N 5.233 114.049 108.800 0.027 0.000 3.962 506 G HA2 0.189 4.162 3.960 0.021 0.000 0.147 506 G HA3 0.189 4.168 3.960 0.032 0.000 0.147 506 G C -2.618 172.300 174.900 0.031 0.000 1.294 506 G CA 0.496 45.613 45.100 0.028 0.000 1.011 506 G HN -0.087 8.222 8.290 0.031 0.000 0.432 507 P HA 0.282 4.723 4.420 0.034 0.000 0.271 507 P C -0.337 176.984 177.300 0.036 0.000 1.216 507 P CA -0.350 62.776 63.100 0.043 0.000 0.776 507 P CB 0.650 32.386 31.700 0.061 0.000 0.881 508 S N 0.724 116.440 115.700 0.026 0.000 2.651 508 S HA 0.039 4.520 4.470 0.018 0.000 0.246 508 S C 0.233 174.843 174.600 0.017 0.000 1.039 508 S CA -0.329 57.882 58.200 0.018 0.000 1.013 508 S CB 0.461 63.669 63.200 0.012 0.000 0.861 508 S HN 0.049 8.373 8.310 0.023 0.000 0.485 509 S N 1.075 116.789 115.700 0.024 0.000 2.563 509 S HA -0.034 4.442 4.470 0.011 0.000 0.269 509 S C 0.533 175.142 174.600 0.015 0.000 1.364 509 S CA -0.095 58.117 58.200 0.019 0.000 1.010 509 S CB 0.595 63.811 63.200 0.027 0.000 0.877 509 S HN -0.380 7.881 8.310 0.033 0.070 0.549 510 G N 0.000 108.805 108.800 0.008 0.000 0.000 510 G HA2 0.000 nan 3.960 nan 0.000 0.000 510 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 510 G CA 0.000 45.102 45.100 0.003 0.000 0.000 510 G HN 0.000 8.293 8.290 0.004 0.000 0.000