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 1i5h_1_W DATA FIRST_RESID 450 DATA SEQUENCE GSPVDSNDLG PLPPGWEERT HTDGRVFFIN HNIKKTQWED PRMQNVAITG 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 450 G HA2 0.000 nan 3.960 nan 0.000 0.244 450 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 450 G C 0.000 174.899 174.900 -0.001 0.000 0.946 450 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 451 S N 0.425 116.124 115.700 -0.001 0.000 3.829 451 S HA -0.122 4.348 4.470 -0.002 0.000 0.461 451 S C -2.323 172.276 174.600 -0.002 0.000 0.849 451 S CA -0.086 58.113 58.200 -0.002 0.000 1.323 451 S CB -0.087 63.112 63.200 -0.002 0.000 0.872 451 S HN -0.007 8.302 8.310 -0.001 0.000 0.613 452 P HA 0.044 4.464 4.420 -0.001 0.000 0.264 452 P C -1.191 176.108 177.300 -0.001 0.000 1.236 452 P CA 0.215 63.314 63.100 -0.001 0.000 0.811 452 P CB -0.463 31.237 31.700 -0.001 0.000 0.840 453 V N 1.271 121.184 119.914 -0.002 0.000 3.225 453 V HA 0.307 4.426 4.120 -0.002 0.000 0.293 453 V C -0.924 175.168 176.094 -0.003 0.000 1.405 453 V CA -2.123 60.175 62.300 -0.002 0.000 1.038 453 V CB 3.394 35.215 31.823 -0.003 0.000 1.123 453 V HN -0.422 7.766 8.190 -0.002 0.000 0.447 454 D N -0.410 119.988 120.400 -0.003 0.000 2.881 454 D HA 0.110 4.748 4.640 -0.003 0.000 0.240 454 D C -0.314 175.983 176.300 -0.005 0.000 1.249 454 D CA 0.028 54.026 54.000 -0.003 0.000 0.839 454 D CB -1.185 39.614 40.800 -0.002 0.000 1.042 454 D HN 0.100 8.469 8.370 -0.002 0.000 0.475 455 S N 0.701 116.397 115.700 -0.006 0.000 2.345 455 S HA -0.110 4.355 4.470 -0.007 0.000 0.219 455 S C -0.025 174.568 174.600 -0.011 0.000 1.031 455 S CA 2.485 60.681 58.200 -0.008 0.000 0.984 455 S CB 0.658 63.853 63.200 -0.008 0.000 0.874 455 S HN -0.442 7.762 8.310 -0.006 0.102 0.451 456 N N -2.094 116.599 118.700 -0.013 0.000 2.687 456 N HA 0.166 4.893 4.740 -0.021 0.000 0.275 456 N C -2.222 173.277 175.510 -0.018 0.000 1.789 456 N CA -1.362 51.677 53.050 -0.019 0.000 0.806 456 N CB 0.198 38.671 38.487 -0.023 0.000 1.256 456 N HN 0.089 8.463 8.380 -0.011 0.000 0.500 457 D N -0.423 119.969 120.400 -0.013 0.000 2.787 457 D HA 0.285 4.919 4.640 -0.010 0.000 0.246 457 D C -0.786 175.509 176.300 -0.008 0.000 1.150 457 D CA -0.227 53.768 54.000 -0.009 0.000 0.864 457 D CB 2.766 43.564 40.800 -0.004 0.000 1.481 457 D HN -0.183 8.180 8.370 -0.012 0.000 0.509 458 L N 2.095 123.315 121.223 -0.005 0.000 2.663 458 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 458 L C 0.337 177.212 176.870 0.008 0.000 1.043 458 L CA 0.456 55.296 54.840 -0.001 0.000 0.876 458 L CB 0.789 42.843 42.059 -0.008 0.000 1.263 458 L HN 0.385 8.613 8.230 -0.004 0.000 0.486 459 G N 0.191 108.998 108.800 0.012 0.000 3.076 459 G HA2 -0.244 3.723 3.960 0.012 0.000 0.256 459 G HA3 -0.244 3.721 3.960 0.010 0.000 0.256 459 G C -1.559 173.352 174.900 0.019 0.000 1.589 459 G CA -0.380 44.727 45.100 0.013 0.000 1.044 459 G HN -0.445 7.852 8.290 0.012 0.000 0.563 460 P HA 0.079 4.500 4.420 0.002 0.000 0.225 460 P C -1.135 176.189 177.300 0.040 0.000 1.768 460 P CA -0.622 62.486 63.100 0.014 0.000 0.943 460 P CB -1.850 29.854 31.700 0.006 0.000 1.936 461 L N -3.814 117.446 121.223 0.062 0.000 0.600 461 L HA -0.317 4.090 4.340 0.112 0.000 0.356 461 L C -2.311 174.605 176.870 0.077 0.000 1.022 461 L CA 0.106 55.007 54.840 0.103 0.000 1.223 461 L CB -2.091 40.072 42.059 0.174 0.000 0.047 461 L HN -0.241 7.935 8.230 0.055 0.087 0.094 462 P HA 0.255 4.704 4.420 0.049 0.000 0.275 462 P C -1.919 175.529 177.300 0.247 0.000 1.270 462 P CA -1.255 61.895 63.100 0.083 0.000 0.791 462 P CB -0.545 31.118 31.700 -0.062 0.000 1.089 463 P HA -0.063 4.431 4.420 0.124 0.000 0.276 463 P C 0.512 177.942 177.300 0.215 0.000 1.235 463 P CA 0.594 63.803 63.100 0.181 0.000 0.772 463 P CB 0.004 31.777 31.700 0.122 0.000 0.871 464 G N 2.428 111.281 108.800 0.088 0.000 2.205 464 G HA2 -0.276 3.647 3.960 -0.062 0.000 0.261 464 G HA3 -0.276 3.661 3.960 -0.038 0.000 0.261 464 G C -0.555 174.269 174.900 -0.126 0.000 0.980 464 G CA 0.087 45.169 45.100 -0.029 0.000 0.632 464 G HN 0.472 8.797 8.290 0.058 0.000 0.533 465 W N -1.263 120.020 121.300 -0.028 0.000 2.298 465 W HA 0.416 5.326 4.660 0.052 -0.218 0.358 465 W C -0.291 176.170 176.519 -0.096 0.000 1.241 465 W CA -0.172 57.176 57.345 0.005 0.000 1.385 465 W CB 1.568 31.086 29.460 0.098 0.000 1.225 465 W HN -0.762 7.541 8.180 0.358 0.092 0.654 466 E N -1.679 118.649 120.200 0.214 0.000 2.352 466 E HA 0.314 4.649 4.350 -0.024 0.000 0.280 466 E C -1.846 174.714 176.600 -0.067 0.000 0.930 466 E CA -1.300 55.101 56.400 0.002 0.000 0.765 466 E CB 4.529 34.166 29.700 -0.106 0.000 1.219 466 E HN 0.082 8.693 8.360 0.419 0.000 0.434 467 E N 3.818 123.907 120.200 -0.185 0.000 2.001 467 E HA 0.262 4.456 4.350 -0.517 -0.154 0.279 467 E C -0.815 175.549 176.600 -0.393 0.000 1.045 467 E CA -0.729 55.452 56.400 -0.366 0.000 0.833 467 E CB 0.471 29.977 29.700 -0.324 0.000 1.077 467 E HN 0.293 8.570 8.360 -0.139 0.000 0.397 468 R N 5.658 125.764 120.500 -0.657 0.000 2.532 468 R HA 0.347 4.465 4.340 -0.370 0.000 0.295 468 R C -0.643 175.261 176.300 -0.660 0.000 0.968 468 R CA -2.101 53.596 56.100 -0.670 0.000 0.916 468 R CB 3.052 32.865 30.300 -0.811 0.000 1.124 468 R HN -0.156 7.592 8.270 -0.870 0.000 0.463 469 T N 0.420 114.817 114.554 -0.262 0.000 2.780 469 T HA -0.061 4.259 4.350 -0.049 0.000 0.294 469 T C -0.706 174.081 174.700 0.145 0.000 0.949 469 T CA -0.353 61.715 62.100 -0.054 0.000 1.074 469 T CB 0.419 69.278 68.868 -0.014 0.000 0.910 469 T HN 0.233 8.356 8.240 -0.195 0.000 0.501 470 H N 7.268 126.466 119.070 0.213 0.000 2.607 470 H HA 0.026 4.800 4.556 0.364 0.000 0.367 470 H C 1.997 177.446 175.328 0.202 0.000 1.181 470 H CA 1.270 57.501 56.048 0.304 0.000 1.402 470 H CB 2.129 32.118 29.762 0.379 0.000 1.474 470 H HN 0.174 8.563 8.280 0.377 0.117 0.596 471 T N 4.791 119.145 114.554 -0.334 0.000 2.897 471 T HA -0.202 4.109 4.350 -0.064 0.000 0.271 471 T C 0.217 174.949 174.700 0.054 0.000 1.084 471 T CA 3.097 65.112 62.100 -0.141 0.000 1.123 471 T CB -0.551 68.185 68.868 -0.221 0.000 0.865 471 T HN 0.510 8.125 8.240 -1.042 0.000 0.496 472 D N -1.344 119.206 120.400 0.249 0.000 2.348 472 D HA 0.064 4.809 4.640 0.174 0.000 0.211 472 D C 0.670 177.104 176.300 0.224 0.000 0.998 472 D CA 0.020 54.183 54.000 0.273 0.000 0.873 472 D CB 0.124 41.156 40.800 0.387 0.000 0.925 472 D HN -0.238 8.331 8.370 0.412 0.049 0.524 473 G N -1.663 107.285 108.800 0.246 0.000 2.238 473 G HA2 -0.366 3.675 3.960 0.135 0.000 0.217 473 G HA3 -0.366 3.676 3.960 0.136 0.000 0.217 473 G C -1.170 173.857 174.900 0.213 0.000 0.996 473 G CA 0.046 45.252 45.100 0.177 0.000 0.632 473 G HN 0.000 8.274 8.290 0.294 0.192 0.503 474 R N 0.613 121.316 120.500 0.338 0.000 2.316 474 R HA 0.034 4.517 4.340 0.240 0.000 0.314 474 R C -0.613 175.919 176.300 0.387 0.000 1.069 474 R CA -0.626 55.697 56.100 0.373 0.000 0.959 474 R CB 0.530 31.118 30.300 0.480 0.000 0.987 474 R HN -0.169 8.280 8.270 0.419 0.072 0.446 475 V N 6.276 126.296 119.914 0.177 0.000 2.415 475 V HA 0.131 4.390 4.120 -0.075 -0.184 0.267 475 V C -0.326 175.725 176.094 -0.071 0.000 1.042 475 V CA -0.232 62.047 62.300 -0.035 0.000 1.000 475 V CB 0.573 32.299 31.823 -0.161 0.000 1.015 475 V HN 0.390 8.663 8.190 0.137 0.000 0.478 476 F N 5.823 125.698 119.950 -0.124 0.000 2.364 476 F HA 0.331 4.923 4.527 0.108 0.000 0.316 476 F C -1.867 173.829 175.800 -0.172 0.000 1.133 476 F CA -2.598 55.331 58.000 -0.118 0.000 1.051 476 F CB 1.337 40.073 39.000 -0.440 0.000 1.342 476 F HN 0.182 8.284 8.300 -0.329 0.000 0.507 477 F N -3.583 116.553 119.950 0.310 0.000 2.458 477 F HA 0.633 5.417 4.527 0.176 -0.151 0.330 477 F C -0.865 175.337 175.800 0.670 0.000 1.082 477 F CA -1.493 56.721 58.000 0.357 0.000 0.995 477 F CB 2.963 42.083 39.000 0.200 0.000 1.170 477 F HN -0.430 8.412 8.300 0.904 0.000 0.478 478 I N 0.656 121.691 120.570 0.774 0.000 2.610 478 I HA 0.286 4.652 4.170 0.327 0.000 0.289 478 I C -2.960 173.090 176.117 -0.112 0.000 1.163 478 I CA -1.443 60.071 61.300 0.357 0.000 1.044 478 I CB 4.022 42.210 38.000 0.313 0.000 1.251 478 I HN 0.020 8.685 8.210 0.759 0.000 0.424 479 N N 8.381 126.569 118.700 -0.854 0.000 2.508 479 N HA 0.243 4.416 4.740 -1.175 -0.139 0.285 479 N C -0.583 174.762 175.510 -0.275 0.000 1.144 479 N CA -1.545 50.836 53.050 -1.114 0.000 0.978 479 N CB 1.701 39.188 38.487 -1.667 0.000 1.180 479 N HN -0.051 7.884 8.380 -0.741 0.000 0.484 480 H N 1.052 119.894 119.070 -0.380 0.000 2.505 480 H HA 0.096 4.547 4.556 -0.176 0.000 0.286 480 H C -0.069 175.161 175.328 -0.163 0.000 1.072 480 H CA 0.137 56.064 56.048 -0.201 0.000 1.141 480 H CB 0.424 30.111 29.762 -0.124 0.000 1.550 480 H HN 0.593 8.641 8.280 -0.204 0.110 0.547 481 N N -1.521 117.117 118.700 -0.103 0.000 2.278 481 N HA -0.141 4.576 4.740 -0.039 0.000 0.181 481 N C -0.312 175.152 175.510 -0.077 0.000 1.023 481 N CA 2.580 55.585 53.050 -0.075 0.000 0.862 481 N CB 0.195 38.637 38.487 -0.075 0.000 1.003 481 N HN 0.324 8.511 8.380 -0.205 0.071 0.431 482 I N -6.176 114.330 120.570 -0.106 0.000 3.621 482 I HA 0.132 4.260 4.170 -0.069 0.000 0.325 482 I C -1.618 174.438 176.117 -0.102 0.000 1.554 482 I CA -0.995 60.254 61.300 -0.084 0.000 1.053 482 I CB 0.365 38.330 38.000 -0.059 0.000 1.302 482 I HN -0.569 7.552 8.210 -0.149 0.000 0.518 483 K N -1.752 118.564 120.400 -0.140 0.000 4.838 483 K HA -0.329 4.003 4.320 -0.192 -0.128 0.300 483 K C -1.158 175.375 176.600 -0.112 0.000 0.861 483 K CA 0.593 56.791 56.287 -0.150 0.000 0.929 483 K CB -2.608 29.811 32.500 -0.135 0.000 1.772 483 K HN -0.336 7.763 8.250 -0.152 0.060 0.422 484 K N 0.601 120.924 120.400 -0.128 0.000 2.619 484 K HA 0.208 4.496 4.320 -0.053 0.000 0.251 484 K C -1.284 175.283 176.600 -0.054 0.000 0.987 484 K CA -0.619 55.622 56.287 -0.077 0.000 0.844 484 K CB 3.227 35.694 32.500 -0.055 0.000 1.237 484 K HN 0.320 8.778 8.250 -0.187 -0.320 0.447 485 T N 4.512 119.078 114.554 0.019 0.000 2.912 485 T HA 0.188 4.762 4.350 0.248 -0.075 0.280 485 T C -1.066 173.719 174.700 0.141 0.000 0.989 485 T CA -1.581 60.606 62.100 0.145 0.000 0.995 485 T CB 1.119 70.063 68.868 0.127 0.000 1.077 485 T HN 0.149 8.382 8.240 -0.012 0.000 0.531 486 Q N 0.370 120.320 119.800 0.249 0.000 2.426 486 Q HA 0.264 4.644 4.340 0.067 0.000 0.278 486 Q C -0.782 175.346 176.000 0.213 0.000 1.007 486 Q CA -1.225 54.690 55.803 0.186 0.000 0.850 486 Q CB 2.066 30.964 28.738 0.267 0.000 1.427 486 Q HN 0.277 8.809 8.270 0.437 0.000 0.391 487 W N 0.703 122.075 121.300 0.121 0.000 2.409 487 W HA -0.216 4.547 4.660 0.172 0.000 0.299 487 W C 0.908 177.523 176.519 0.159 0.000 1.203 487 W CA 1.937 59.354 57.345 0.119 0.000 1.298 487 W CB 0.543 30.005 29.460 0.004 0.000 1.127 487 W HN 0.563 8.904 8.180 0.268 0.000 0.528 488 E N -2.345 118.053 120.200 0.329 0.000 2.435 488 E HA -0.178 4.259 4.350 0.145 0.000 0.256 488 E C -1.393 175.163 176.600 -0.073 0.000 1.245 488 E CA 1.185 57.662 56.400 0.127 0.000 0.989 488 E CB 0.452 30.176 29.700 0.040 0.000 0.983 488 E HN -0.532 8.008 8.360 0.300 0.000 0.480 489 D N -1.127 119.095 120.400 -0.298 0.000 2.392 489 D HA 0.206 3.756 4.640 -1.817 0.000 0.228 489 D C -0.876 174.971 176.300 -0.756 0.000 1.074 489 D CA -1.981 51.489 54.000 -0.884 0.000 0.838 489 D CB 0.463 40.942 40.800 -0.536 0.000 1.067 489 D HN 0.087 8.356 8.370 -0.168 0.000 0.511 490 P HA -0.003 4.148 4.420 -0.449 0.000 0.221 490 P C -0.176 176.779 177.300 -0.574 0.000 1.155 490 P CA 1.717 64.386 63.100 -0.719 0.000 0.812 490 P CB 0.365 31.403 31.700 -1.103 0.000 0.801 491 R N -4.300 115.813 120.500 -0.644 0.000 2.189 491 R HA -0.147 4.012 4.340 -0.301 0.000 0.218 491 R C 0.974 177.133 176.300 -0.236 0.000 1.074 491 R CA 1.775 57.662 56.100 -0.354 0.000 0.991 491 R CB -1.103 29.058 30.300 -0.230 0.000 0.883 491 R HN -0.200 7.513 8.270 -0.929 0.000 0.457 492 M N -1.097 118.340 119.600 -0.272 0.000 2.287 492 M HA -0.082 4.330 4.480 -0.114 0.000 0.266 492 M C -0.051 176.167 176.300 -0.137 0.000 1.079 492 M CA 1.772 56.974 55.300 -0.163 0.000 1.146 492 M CB 0.942 33.454 32.600 -0.146 0.000 1.374 492 M HN -0.448 7.457 8.290 -0.410 0.139 0.435 493 Q N -0.543 119.155 119.800 -0.170 0.000 3.004 493 Q HA -0.101 4.184 4.340 -0.092 0.000 0.256 493 Q C -0.831 175.111 176.000 -0.098 0.000 1.387 493 Q CA -0.073 55.659 55.803 -0.119 0.000 0.962 493 Q CB -2.025 26.640 28.738 -0.122 0.000 1.676 493 Q HN -0.582 7.545 8.270 -0.239 0.000 0.568 494 N N -0.436 118.218 118.700 -0.077 0.000 2.516 494 N HA 0.065 4.776 4.740 -0.049 0.000 0.268 494 N C -1.624 173.861 175.510 -0.042 0.000 1.096 494 N CA 0.113 53.128 53.050 -0.058 0.000 0.954 494 N CB 1.452 39.900 38.487 -0.065 0.000 1.676 494 N HN -0.095 8.200 8.380 -0.073 0.041 0.490 495 V N -1.483 118.413 119.914 -0.030 0.000 3.808 495 V HA 0.192 4.299 4.120 -0.023 0.000 0.561 495 V C -1.740 174.344 176.094 -0.017 0.000 1.783 495 V CA 0.089 62.375 62.300 -0.023 0.000 2.262 495 V CB 0.118 31.928 31.823 -0.022 0.000 1.153 495 V HN 0.063 8.236 8.190 -0.028 0.000 0.614 496 A N 1.216 124.026 122.820 -0.015 0.000 2.599 496 A HA 0.712 5.026 4.320 -0.009 0.000 0.294 496 A C -2.096 175.484 177.584 -0.008 0.000 1.055 496 A CA -0.212 51.818 52.037 -0.010 0.000 0.683 496 A CB 2.348 21.343 19.000 -0.009 0.000 1.278 496 A HN 0.038 8.177 8.150 -0.019 0.000 0.412 497 I N -1.949 118.618 120.570 -0.005 0.000 3.395 497 I HA 0.381 4.551 4.170 -0.001 0.000 0.318 497 I C -1.575 174.542 176.117 0.000 0.000 1.262 497 I CA -0.522 60.777 61.300 -0.002 0.000 0.910 497 I CB 1.428 39.427 38.000 -0.002 0.000 1.329 497 I HN 0.014 8.222 8.210 -0.004 0.000 0.485 498 T N 2.039 116.594 114.554 0.002 0.000 2.848 498 T HA 0.399 4.750 4.350 0.002 0.000 0.285 498 T C -0.752 173.950 174.700 0.004 0.000 0.995 498 T CA 0.161 62.263 62.100 0.003 0.000 0.970 498 T CB 0.484 69.354 68.868 0.004 0.000 0.976 498 T HN 0.071 8.313 8.240 0.004 0.000 0.441 499 G N 0.000 108.802 108.800 0.003 0.000 0.000 499 G HA2 0.000 nan 3.960 nan 0.000 0.000 499 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 499 G CA 0.000 45.102 45.100 0.003 0.000 0.000 499 G HN 0.000 8.291 8.290 0.002 0.000 0.000