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 2l0z_1_A DATA FIRST_RESID 445 DATA SEQUENCE PTHRHIRGEA CPLPHRLNSL GGCRCGKYPN LKKPTVWRRG H 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 445 P HA 0.000 4.377 4.420 -0.071 0.000 0.216 445 P C 0.000 177.301 177.300 0.002 0.000 1.155 445 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 445 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 446 T N -1.277 113.236 114.554 -0.068 0.000 2.832 446 T HA 0.054 4.406 4.350 0.004 0.000 0.296 446 T C -0.194 174.650 174.700 0.240 0.000 0.968 446 T CA -0.369 61.728 62.100 -0.004 0.000 1.107 446 T CB 0.857 69.627 68.868 -0.164 0.000 0.916 446 T HN -0.095 8.035 8.240 -0.183 0.000 0.517 447 H N 3.263 122.465 119.070 0.219 0.000 2.467 447 H HA 0.313 5.041 4.556 0.286 0.000 0.331 447 H C -1.643 173.860 175.328 0.292 0.000 1.120 447 H CA -1.302 54.896 56.048 0.249 0.000 1.270 447 H CB 2.081 31.933 29.762 0.151 0.000 1.466 447 H HN -0.105 8.180 8.280 0.008 0.000 0.504 448 R N 2.470 123.117 120.500 0.244 0.000 2.540 448 R HA 0.595 5.058 4.340 -0.107 -0.187 0.287 448 R C -0.333 176.030 176.300 0.106 0.000 0.980 448 R CA -1.142 54.931 56.100 -0.046 0.000 0.966 448 R CB 2.144 32.176 30.300 -0.447 0.000 1.106 448 R HN 0.360 8.798 8.270 0.280 0.000 0.480 449 H N 2.027 121.007 119.070 -0.150 0.000 2.458 449 H HA 0.297 4.843 4.556 -0.063 -0.028 0.330 449 H C 0.320 175.556 175.328 -0.154 0.000 1.111 449 H CA -0.952 55.037 56.048 -0.097 0.000 1.245 449 H CB 3.185 32.925 29.762 -0.036 0.000 1.456 449 H HN 0.789 8.959 8.280 0.010 0.116 0.488 450 I N -1.885 118.627 120.570 -0.096 0.000 3.749 450 I HA 0.037 4.137 4.170 -0.115 0.000 0.314 450 I C -0.973 175.108 176.117 -0.060 0.000 1.267 450 I CA -0.417 60.818 61.300 -0.109 0.000 1.169 450 I CB 0.026 37.937 38.000 -0.148 0.000 1.009 450 I HN 0.257 8.513 8.210 -0.178 -0.152 0.444 451 R N 0.045 120.541 120.500 -0.007 0.000 2.448 451 R HA -0.379 3.999 4.340 0.063 0.000 0.336 451 R C -1.086 175.215 176.300 0.002 0.000 1.038 451 R CA 0.738 56.848 56.100 0.016 0.000 0.804 451 R CB -1.150 29.143 30.300 -0.011 0.000 2.350 451 R HN -0.566 7.695 8.270 0.042 0.034 0.484 452 G N 4.564 113.377 108.800 0.021 0.000 2.742 452 G HA2 -0.171 3.801 3.960 0.021 0.000 0.257 452 G HA3 -0.171 3.789 3.960 0.000 0.000 0.257 452 G C -0.812 174.070 174.900 -0.030 0.000 1.143 452 G CA 0.152 45.254 45.100 0.003 0.000 1.064 452 G HN 0.684 9.015 8.290 0.068 0.000 0.529 453 E N -2.360 117.800 120.200 -0.067 0.000 2.702 453 E HA 0.003 4.320 4.350 -0.054 0.000 0.225 453 E C -0.418 176.126 176.600 -0.093 0.000 0.942 453 E CA -0.703 55.637 56.400 -0.099 0.000 1.210 453 E CB 0.641 30.225 29.700 -0.194 0.000 1.143 453 E HN 0.134 8.456 8.360 -0.063 0.000 0.544 454 A N -0.439 122.340 122.820 -0.068 0.000 2.925 454 A HA -0.212 4.109 4.320 0.001 0.000 0.265 454 A C 0.229 177.776 177.584 -0.062 0.000 1.419 454 A CA 0.207 52.224 52.037 -0.033 0.000 0.807 454 A CB -2.094 16.899 19.000 -0.011 0.000 1.043 454 A HN -0.102 8.021 8.150 -0.045 0.000 0.600 455 C N -3.187 115.977 119.300 -0.227 0.000 1.539 455 C HA -0.210 3.713 4.460 -0.894 0.000 0.234 455 C C -1.726 173.157 174.990 -0.178 0.000 0.633 455 C CA -1.367 57.481 59.018 -0.283 0.000 3.125 455 C CB -0.523 27.289 27.740 0.120 0.000 1.937 455 C HN 0.073 8.500 8.230 -0.346 -0.405 0.379 456 P HA 0.134 4.516 4.420 -0.064 0.000 0.255 456 P C -1.122 176.226 177.300 0.080 0.000 1.427 456 P CA 0.014 63.009 63.100 -0.175 0.000 0.863 456 P CB 0.030 31.379 31.700 -0.584 0.000 1.444 457 L N -0.533 120.700 121.223 0.017 0.000 2.464 457 L HA 0.056 4.485 4.340 0.032 -0.070 0.264 457 L C -0.239 176.727 176.870 0.160 0.000 1.199 457 L CA -1.139 53.717 54.840 0.027 0.000 0.818 457 L CB -0.342 41.655 42.059 -0.102 0.000 1.102 457 L HN -0.810 7.284 8.230 -0.035 0.115 0.473 458 P HA 0.144 4.539 4.420 -0.041 0.000 0.253 458 P C -1.439 175.826 177.300 -0.057 0.000 1.459 458 P CA -0.570 62.516 63.100 -0.022 0.000 0.908 458 P CB -0.416 31.239 31.700 -0.075 0.000 1.470 459 H N 0.662 119.774 119.070 0.070 0.000 2.582 459 H HA 0.129 4.732 4.556 0.079 0.000 0.345 459 H C -0.276 175.115 175.328 0.105 0.000 1.104 459 H CA 0.652 56.768 56.048 0.112 0.000 1.390 459 H CB 1.448 31.340 29.762 0.216 0.000 1.461 459 H HN -0.691 7.741 8.280 0.422 0.102 0.551 460 R N 1.955 122.572 120.500 0.195 0.000 2.207 460 R HA 0.146 4.592 4.340 0.177 0.000 0.334 460 R C -1.471 174.942 176.300 0.188 0.000 1.013 460 R CA -1.086 55.116 56.100 0.171 0.000 0.858 460 R CB 0.269 30.643 30.300 0.124 0.000 1.094 460 R HN 0.616 8.988 8.270 0.170 0.000 0.457 461 L N 3.310 124.644 121.223 0.185 0.000 2.357 461 L HA 0.284 4.849 4.340 0.141 -0.141 0.273 461 L C 0.472 177.441 176.870 0.165 0.000 1.080 461 L CA -0.620 54.304 54.840 0.140 0.000 0.803 461 L CB 0.999 43.090 42.059 0.054 0.000 1.174 461 L HN 0.367 8.720 8.230 0.206 0.000 0.443 462 N N 3.056 121.834 118.700 0.131 0.000 2.593 462 N HA 0.178 5.050 4.740 0.221 0.000 0.304 462 N C 0.959 176.542 175.510 0.121 0.000 1.296 462 N CA -0.866 52.278 53.050 0.156 0.000 0.950 462 N CB 0.876 39.433 38.487 0.117 0.000 1.127 462 N HN 0.425 8.869 8.380 0.106 0.000 0.587 463 S N -2.425 113.361 115.700 0.145 0.000 2.474 463 S HA -0.169 4.331 4.470 0.049 0.000 0.235 463 S C 0.645 175.243 174.600 -0.003 0.000 0.997 463 S CA 2.264 60.520 58.200 0.092 0.000 0.949 463 S CB -0.425 62.869 63.200 0.157 0.000 0.766 463 S HN 0.307 8.711 8.310 0.157 0.000 0.517 464 L N -1.318 119.912 121.223 0.012 0.000 2.592 464 L HA 0.064 4.395 4.340 -0.014 0.000 0.227 464 L C -0.293 176.560 176.870 -0.028 0.000 1.127 464 L CA -0.228 54.608 54.840 -0.005 0.000 0.884 464 L CB 0.044 42.113 42.059 0.017 0.000 1.065 464 L HN -0.100 8.493 8.230 0.040 -0.339 0.457 465 G N -2.570 106.201 108.800 -0.048 0.000 2.370 465 G HA2 -0.360 3.531 3.960 -0.114 0.000 0.268 465 G HA3 -0.360 3.545 3.960 -0.091 0.000 0.268 465 G C -1.128 173.755 174.900 -0.029 0.000 1.122 465 G CA -0.076 44.978 45.100 -0.077 0.000 0.963 465 G HN -0.312 7.780 8.290 -0.039 0.174 0.500 466 G N -3.946 104.870 108.800 0.027 0.000 2.576 466 G HA2 0.456 4.512 3.960 0.159 0.000 0.290 466 G HA3 0.456 4.719 3.960 0.112 -0.235 0.290 466 G C -2.918 172.071 174.900 0.149 0.000 1.442 466 G CA 0.007 45.174 45.100 0.113 0.000 0.792 466 G HN -0.923 7.385 8.290 0.030 0.000 0.491 467 C N -1.308 118.122 119.300 0.217 0.000 2.298 467 C HA 0.774 5.442 4.460 0.167 -0.108 0.323 467 C C 1.385 176.456 174.990 0.134 0.000 1.284 467 C CA -2.641 56.495 59.018 0.197 0.000 1.577 467 C CB 1.779 29.698 27.740 0.298 0.000 2.249 467 C HN 0.009 8.403 8.230 0.274 0.000 0.497 468 R N 3.085 123.648 120.500 0.105 0.000 2.117 468 R HA -0.305 4.073 4.340 0.063 0.000 0.243 468 R C 0.474 176.816 176.300 0.069 0.000 1.143 468 R CA 2.626 58.770 56.100 0.074 0.000 0.968 468 R CB -0.168 30.169 30.300 0.063 0.000 0.863 468 R HN 0.536 8.870 8.270 0.108 0.000 0.444 469 C N -3.537 115.818 119.300 0.093 0.000 2.667 469 C HA 0.138 4.636 4.460 0.063 0.000 0.392 469 C C 0.928 175.975 174.990 0.094 0.000 1.332 469 C CA -2.500 56.575 59.018 0.095 0.000 1.594 469 C CB -2.192 25.617 27.740 0.115 0.000 2.345 469 C HN -0.265 8.030 8.230 0.107 -0.000 0.594 470 G N 4.092 112.914 108.800 0.037 0.000 2.775 470 G HA2 -0.375 3.567 3.960 -0.029 0.000 0.298 470 G HA3 -0.375 3.572 3.960 -0.020 0.000 0.298 470 G C -1.234 173.605 174.900 -0.102 0.000 0.415 470 G CA 1.704 46.791 45.100 -0.021 0.000 1.178 470 G HN 0.429 8.739 8.290 0.034 0.000 0.205 471 K N 4.162 124.430 120.400 -0.220 0.000 2.639 471 K HA 0.027 4.038 4.320 -0.515 0.000 0.155 471 K C -1.522 174.630 176.600 -0.748 0.000 2.086 471 K CA 0.647 56.577 56.287 -0.594 0.000 1.353 471 K CB 1.625 33.501 32.500 -1.041 0.000 2.331 471 K HN 0.304 8.474 8.250 -0.133 0.000 0.554 472 Y N 0.755 120.995 120.300 -0.100 0.000 2.338 472 Y HA 0.459 4.964 4.550 -0.074 0.000 0.333 472 Y C -2.189 173.691 175.900 -0.033 0.000 0.968 472 Y CA -3.170 54.889 58.100 -0.068 0.000 1.123 472 Y CB 1.160 39.582 38.460 -0.064 0.000 1.165 472 Y HN -0.676 7.549 8.280 -0.092 0.000 0.452 473 P HA 0.158 4.605 4.420 0.046 0.000 0.312 473 P C -1.011 176.324 177.300 0.057 0.000 1.308 473 P CA -1.213 61.922 63.100 0.058 0.000 0.743 473 P CB 1.802 33.521 31.700 0.030 0.000 1.364 474 N N -0.913 117.807 118.700 0.035 0.000 2.508 474 N HA -0.086 4.670 4.740 0.026 0.000 0.253 474 N C -0.125 175.394 175.510 0.015 0.000 1.145 474 N CA 0.381 53.446 53.050 0.024 0.000 0.973 474 N CB -0.346 38.152 38.487 0.019 0.000 1.305 474 N HN 0.132 8.529 8.380 0.028 0.000 0.506 475 L N 2.207 123.436 121.223 0.010 0.000 2.249 475 L HA 0.025 4.367 4.340 0.004 0.000 0.207 475 L C 0.059 176.922 176.870 -0.012 0.000 1.090 475 L CA 0.397 55.237 54.840 -0.000 0.000 0.802 475 L CB 0.688 42.745 42.059 -0.003 0.000 0.947 475 L HN -0.261 7.977 8.230 0.012 0.000 0.453 476 K N -1.426 118.962 120.400 -0.019 0.000 4.868 476 K HA -0.378 4.013 4.320 -0.033 -0.091 0.314 476 K C -1.544 175.035 176.600 -0.036 0.000 0.932 476 K CA 0.737 57.008 56.287 -0.026 0.000 0.998 476 K CB -2.318 30.173 32.500 -0.014 0.000 1.704 476 K HN -0.486 7.754 8.250 -0.017 0.000 0.426 477 K N 2.657 123.024 120.400 -0.055 0.000 2.352 477 K HA 0.405 4.698 4.320 -0.045 0.000 0.240 477 K C -2.189 174.362 176.600 -0.081 0.000 1.017 477 K CA -3.251 53.000 56.287 -0.059 0.000 0.851 477 K CB 2.132 34.596 32.500 -0.060 0.000 1.261 477 K HN -0.197 8.012 8.250 -0.067 0.000 0.451 478 P HA -0.085 4.278 4.420 -0.094 0.000 0.262 478 P C -1.258 175.965 177.300 -0.130 0.000 1.455 478 P CA 0.205 63.251 63.100 -0.090 0.000 1.217 478 P CB -1.654 30.009 31.700 -0.061 0.000 1.625 479 T N 0.815 115.248 114.554 -0.202 0.000 2.817 479 T HA 0.212 4.625 4.350 -0.192 -0.178 0.293 479 T C 0.064 174.524 174.700 -0.400 0.000 0.964 479 T CA -1.323 60.608 62.100 -0.281 0.000 1.085 479 T CB 1.523 70.178 68.868 -0.354 0.000 0.921 479 T HN -0.384 7.732 8.240 -0.206 0.000 0.502 480 V N 4.369 124.110 119.914 -0.287 0.000 2.465 480 V HA 0.088 4.049 4.120 -0.265 0.000 0.279 480 V C -0.851 175.063 176.094 -0.300 0.000 1.045 480 V CA -0.983 61.163 62.300 -0.257 0.000 0.938 480 V CB 1.557 33.304 31.823 -0.126 0.000 0.986 480 V HN 0.663 8.748 8.190 -0.175 0.000 0.467 481 W N 7.340 128.581 121.300 -0.097 0.000 2.546 481 W HA -0.075 4.500 4.660 -0.141 0.000 0.323 481 W C -0.711 175.660 176.519 -0.247 0.000 1.272 481 W CA -0.058 57.199 57.345 -0.146 0.000 1.404 481 W CB 0.060 29.457 29.460 -0.105 0.000 1.411 481 W HN 0.505 8.622 8.180 -0.105 0.000 0.480 482 R N 4.653 125.054 120.500 -0.166 0.000 2.437 482 R HA 0.379 4.541 4.340 -0.296 0.000 0.310 482 R C -1.003 174.906 176.300 -0.653 0.000 0.955 482 R CA -1.515 54.300 56.100 -0.476 0.000 0.851 482 R CB 1.659 31.502 30.300 -0.761 0.000 1.161 482 R HN 0.314 8.495 8.270 -0.148 0.000 0.446 483 R N 3.551 123.818 120.500 -0.387 0.000 2.478 483 R HA 0.109 4.293 4.340 -0.260 0.000 0.377 483 R C 0.066 176.278 176.300 -0.147 0.000 0.853 483 R CA 0.480 56.434 56.100 -0.243 0.000 1.113 483 R CB 1.074 31.303 30.300 -0.117 0.000 1.725 483 R HN 0.510 8.616 8.270 -0.274 0.000 0.524 484 G N -0.449 108.256 108.800 -0.158 0.000 2.848 484 G HA2 -0.220 3.731 3.960 -0.014 0.000 0.208 484 G HA3 -0.220 3.742 3.960 0.003 0.000 0.208 484 G C -0.108 174.831 174.900 0.065 0.000 1.152 484 G CA 0.606 45.689 45.100 -0.028 0.000 0.789 484 G HN 0.430 8.584 8.290 -0.227 0.000 0.531 485 H N 0.000 119.117 119.070 0.078 0.000 0.000 485 H HA 0.000 4.603 4.556 0.079 0.000 0.000 485 H CA 0.000 56.115 56.048 0.112 0.000 0.000 485 H CB 0.000 29.825 29.762 0.104 0.000 0.000 485 H HN 0.000 8.005 8.280 -0.319 0.083 0.000