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 2k2u_5_B DATA FIRST_RESID 456 DATA SEQUENCE GFTPHDSAPY GALDMADFEF EQMFTDALGI DEYGG 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 456 G HA2 0.000 nan 3.960 nan 0.000 0.244 456 G HA3 0.000 3.934 3.960 -0.043 0.000 0.244 456 G C 0.000 174.811 174.900 -0.148 0.000 0.946 456 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 457 F N 4.551 124.521 119.950 0.034 0.000 2.334 457 F HA 0.282 4.834 4.527 0.041 0.000 0.367 457 F C 0.286 176.124 175.800 0.062 0.000 1.115 457 F CA -1.166 56.865 58.000 0.051 0.000 1.116 457 F CB 1.503 40.545 39.000 0.072 0.000 1.230 457 F HN -0.244 8.230 8.300 0.290 0.000 0.484 458 T N 5.445 120.101 114.554 0.170 0.000 2.770 458 T HA 0.007 4.423 4.350 0.110 0.000 0.258 458 T C -1.475 173.333 174.700 0.180 0.000 1.039 458 T CA 1.500 63.679 62.100 0.131 0.000 1.143 458 T CB -1.226 67.682 68.868 0.067 0.000 0.866 458 T HN 0.182 8.477 8.240 0.092 0.000 0.428 459 P HA -0.074 4.422 4.420 0.128 0.000 0.252 459 P C -1.306 176.106 177.300 0.188 0.000 1.183 459 P CA 0.981 64.180 63.100 0.165 0.000 0.973 459 P CB -0.309 31.485 31.700 0.156 0.000 0.990 460 H N 3.020 122.128 119.070 0.064 0.000 1.920 460 H HA 0.014 4.591 4.556 0.035 0.000 0.186 460 H C -0.263 175.085 175.328 0.034 0.000 0.924 460 H CA 0.436 56.510 56.048 0.043 0.000 1.039 460 H CB 2.106 31.893 29.762 0.042 0.000 1.126 460 H HN 0.139 8.539 8.280 0.200 0.000 0.379 461 D N 0.625 121.138 120.400 0.189 0.000 2.453 461 D HA 0.151 4.843 4.640 0.086 0.000 0.223 461 D C -0.191 176.153 176.300 0.072 0.000 1.183 461 D CA 0.662 54.728 54.000 0.109 0.000 0.933 461 D CB -0.442 40.423 40.800 0.107 0.000 1.038 461 D HN 0.108 8.616 8.370 0.230 0.000 0.513 462 S N 3.984 119.716 115.700 0.053 0.000 4.198 462 S HA 0.174 4.679 4.470 0.058 0.000 0.202 462 S C -1.290 173.356 174.600 0.077 0.000 1.124 462 S CA 0.767 59.000 58.200 0.056 0.000 1.050 462 S CB 1.668 64.896 63.200 0.047 0.000 1.401 462 S HN -0.132 8.198 8.310 0.035 0.000 0.589 463 A N 3.047 125.916 122.820 0.082 0.000 3.317 463 A HA 0.533 5.000 4.320 0.245 0.000 0.307 463 A C -2.545 175.147 177.584 0.180 0.000 1.003 463 A CA -0.905 51.235 52.037 0.171 0.000 0.882 463 A CB 0.250 19.321 19.000 0.117 0.000 1.136 463 A HN 0.312 8.491 8.150 0.049 0.000 0.488 464 P HA 0.052 4.465 4.420 -0.011 0.000 0.231 464 P C -2.001 175.272 177.300 -0.045 0.000 1.756 464 P CA -0.148 62.950 63.100 -0.003 0.000 0.990 464 P CB -2.017 29.651 31.700 -0.054 0.000 1.973 465 Y N 1.632 121.918 120.300 -0.023 0.000 2.385 465 Y HA -0.098 4.445 4.550 -0.011 0.000 0.341 465 Y C 0.865 176.756 175.900 -0.015 0.000 0.965 465 Y CA 0.315 58.406 58.100 -0.015 0.000 1.180 465 Y CB -0.008 38.444 38.460 -0.013 0.000 1.139 465 Y HN 0.153 8.519 8.280 0.258 0.068 0.502 466 G N 5.293 114.130 108.800 0.061 0.000 2.145 466 G HA2 -0.339 3.648 3.960 0.045 0.000 0.176 466 G HA3 -0.339 3.662 3.960 0.068 0.000 0.176 466 G C -1.000 173.912 174.900 0.020 0.000 1.013 466 G CA -0.405 44.724 45.100 0.050 0.000 0.689 466 G HN 0.482 8.759 8.290 -0.022 0.000 0.506 467 A N 0.350 123.165 122.820 -0.008 0.000 3.000 467 A HA 0.367 4.685 4.320 -0.003 0.000 0.315 467 A C -0.832 176.749 177.584 -0.004 0.000 1.434 467 A CA -0.187 51.843 52.037 -0.012 0.000 1.108 467 A CB -0.575 18.405 19.000 -0.032 0.000 1.171 467 A HN 0.228 8.359 8.150 -0.032 0.000 0.524 468 L N 0.847 122.081 121.223 0.018 0.000 2.194 468 L HA 0.492 4.842 4.340 0.015 0.000 0.248 468 L C -0.682 176.219 176.870 0.051 0.000 1.071 468 L CA -0.226 54.632 54.840 0.029 0.000 0.901 468 L CB 3.185 45.267 42.059 0.039 0.000 1.497 468 L HN -0.127 8.119 8.230 0.027 0.000 0.442 469 D N -1.986 118.451 120.400 0.063 0.000 2.001 469 D HA -0.007 4.706 4.640 0.122 0.000 0.337 469 D C 0.639 177.015 176.300 0.125 0.000 1.148 469 D CA 0.865 54.916 54.000 0.086 0.000 1.057 469 D CB 1.061 41.879 40.800 0.029 0.000 1.884 469 D HN 0.126 8.527 8.370 0.053 0.000 0.529 470 M N 0.423 120.062 119.600 0.064 0.000 2.568 470 M HA 0.122 4.647 4.480 0.074 0.000 0.226 470 M C 0.363 176.716 176.300 0.088 0.000 1.148 470 M CA 0.019 55.355 55.300 0.060 0.000 1.007 470 M CB -0.556 32.041 32.600 -0.005 0.000 1.651 470 M HN 0.039 8.351 8.290 0.036 0.000 0.488 471 A N -0.738 122.148 122.820 0.111 0.000 2.169 471 A HA 0.053 4.421 4.320 0.079 0.000 0.210 471 A C 0.652 178.350 177.584 0.189 0.000 1.168 471 A CA 1.748 53.852 52.037 0.112 0.000 0.813 471 A CB 0.345 19.400 19.000 0.092 0.000 0.861 471 A HN 0.134 8.260 8.150 0.122 0.098 0.481 472 D N -0.564 119.935 120.400 0.165 0.000 2.240 472 D HA -0.060 4.952 4.640 0.621 0.000 0.206 472 D C 1.736 177.569 176.300 -0.779 0.000 0.963 472 D CA 2.776 56.791 54.000 0.025 0.000 0.863 472 D CB 0.252 41.085 40.800 0.055 0.000 0.973 472 D HN -0.511 7.979 8.370 0.200 0.000 0.501 473 F N -1.589 118.132 119.950 -0.380 0.000 2.335 473 F HA -0.030 4.195 4.527 -0.504 0.000 0.296 473 F C 1.508 177.091 175.800 -0.362 0.000 1.091 473 F CA 2.277 60.043 58.000 -0.389 0.000 1.399 473 F CB 0.158 39.040 39.000 -0.196 0.000 1.067 473 F HN -0.530 7.941 8.300 0.285 0.000 0.520 474 E N 0.137 120.301 120.200 -0.059 0.000 2.150 474 E HA -0.380 3.952 4.350 -0.030 0.000 0.193 474 E C 1.596 178.139 176.600 -0.095 0.000 0.985 474 E CA 2.718 59.088 56.400 -0.050 0.000 0.814 474 E CB -0.139 29.561 29.700 -0.000 0.000 0.752 474 E HN -0.479 7.891 8.360 0.018 0.000 0.466 475 F N -2.706 117.163 119.950 -0.134 0.000 2.234 475 F HA -0.168 4.137 4.527 -0.370 0.000 0.299 475 F C 1.391 177.022 175.800 -0.282 0.000 1.087 475 F CA 1.366 59.154 58.000 -0.353 0.000 1.340 475 F CB -0.715 37.975 39.000 -0.516 0.000 1.031 475 F HN -0.741 7.425 8.300 -0.199 0.015 0.500 476 E N -1.284 118.624 120.200 -0.486 0.000 2.204 476 E HA -0.359 4.173 4.350 0.304 0.000 0.195 476 E C 1.535 178.174 176.600 0.065 0.000 0.990 476 E CA 2.264 58.596 56.400 -0.114 0.000 0.821 476 E CB -0.904 28.594 29.700 -0.337 0.000 0.750 476 E HN -0.418 7.217 8.360 -1.021 0.112 0.477 477 Q N -1.843 117.957 119.800 -0.001 0.000 2.061 477 Q HA -0.272 4.093 4.340 0.041 0.000 0.204 477 Q C 1.905 177.963 176.000 0.095 0.000 0.984 477 Q CA 2.797 58.624 55.803 0.039 0.000 0.846 477 Q CB 0.272 29.018 28.738 0.013 0.000 0.902 477 Q HN -0.601 7.494 8.270 -0.074 0.131 0.421 478 M N -3.935 115.728 119.600 0.105 0.000 2.618 478 M HA -0.071 4.493 4.480 0.140 0.000 0.240 478 M C 0.380 176.934 176.300 0.423 0.000 1.123 478 M CA 0.731 56.132 55.300 0.169 0.000 1.060 478 M CB -0.911 31.741 32.600 0.086 0.000 1.535 478 M HN -0.670 7.650 8.290 0.050 0.000 0.507 479 F N -2.245 117.783 119.950 0.130 0.000 2.708 479 F HA 0.266 4.858 4.527 0.109 0.000 0.300 479 F C -0.633 175.223 175.800 0.092 0.000 1.118 479 F CA -2.703 55.387 58.000 0.149 0.000 1.307 479 F CB 0.174 39.376 39.000 0.336 0.000 0.986 479 F HN -0.612 7.751 8.300 0.355 0.150 0.522 480 T N 2.751 117.436 114.554 0.218 0.000 2.893 480 T HA 0.039 4.452 4.350 0.104 0.000 0.324 480 T C -0.834 173.913 174.700 0.078 0.000 1.082 480 T CA -0.480 61.690 62.100 0.116 0.000 0.983 480 T CB 0.547 69.465 68.868 0.084 0.000 1.005 480 T HN -0.776 7.527 8.240 0.218 0.068 0.475 481 D N 7.595 128.025 120.400 0.050 0.000 3.400 481 D HA -0.304 4.346 4.640 0.016 0.000 0.226 481 D C -0.939 175.384 176.300 0.039 0.000 1.152 481 D CA 1.043 55.061 54.000 0.031 0.000 1.008 481 D CB 0.367 41.182 40.800 0.025 0.000 0.866 481 D HN 0.390 8.785 8.370 0.043 0.000 0.402 482 A N 2.808 125.650 122.820 0.037 0.000 2.616 482 A HA 0.022 4.369 4.320 0.045 0.000 0.294 482 A C -1.542 176.056 177.584 0.023 0.000 1.091 482 A CA 0.140 52.203 52.037 0.044 0.000 0.971 482 A CB 0.348 19.395 19.000 0.078 0.000 1.222 482 A HN 0.066 8.229 8.150 0.022 0.000 0.521 483 L N -0.384 120.845 121.223 0.010 0.000 2.401 483 L HA 0.173 4.515 4.340 0.003 0.000 0.266 483 L C -0.331 176.539 176.870 0.001 0.000 0.991 483 L CA 0.157 54.997 54.840 0.000 0.000 0.818 483 L CB 1.579 43.630 42.059 -0.014 0.000 1.321 483 L HN -0.617 7.556 8.230 0.010 0.063 0.413 484 G N 1.520 110.320 108.800 0.000 0.000 2.368 484 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.302 484 G HA3 -0.020 3.942 3.960 0.004 0.000 0.302 484 G C -0.608 174.295 174.900 0.004 0.000 1.329 484 G CA -0.084 45.016 45.100 0.001 0.000 0.935 484 G HN 0.003 8.292 8.290 -0.001 0.000 0.590 485 I N -2.098 118.476 120.570 0.006 0.000 4.701 485 I HA -0.579 3.598 4.170 0.012 0.000 0.046 485 I C -0.698 175.424 176.117 0.009 0.000 0.626 485 I CA 1.814 63.121 61.300 0.011 0.000 0.723 485 I CB -0.153 37.857 38.000 0.016 0.000 0.675 485 I HN 0.260 8.473 8.210 0.005 0.000 0.157 486 D N -0.216 120.188 120.400 0.006 0.000 3.357 486 D HA -0.218 4.418 4.640 -0.007 0.000 0.238 486 D C 0.083 176.393 176.300 0.016 0.000 1.126 486 D CA 1.204 55.202 54.000 -0.004 0.000 0.984 486 D CB -0.293 40.493 40.800 -0.024 0.000 0.925 486 D HN 0.058 8.377 8.370 0.007 0.056 0.414 487 E N 0.494 120.719 120.200 0.042 0.000 2.004 487 E HA -0.168 4.236 4.350 0.091 0.000 0.193 487 E C 0.350 177.059 176.600 0.182 0.000 0.985 487 E CA 2.096 58.553 56.400 0.095 0.000 0.832 487 E CB 0.401 30.154 29.700 0.088 0.000 0.787 487 E HN 0.423 8.804 8.360 0.035 0.000 0.466 488 Y N -4.794 115.507 120.300 0.003 0.000 3.065 488 Y HA -0.078 4.473 4.550 0.002 0.000 0.174 488 Y C -0.179 175.723 175.900 0.003 0.000 1.014 488 Y CA 0.663 58.764 58.100 0.002 0.000 1.733 488 Y CB 0.506 38.968 38.460 0.002 0.000 1.343 488 Y HN -0.404 7.957 8.280 0.135 0.000 0.331 489 G N -1.409 107.534 108.800 0.238 0.000 4.314 489 G HA2 0.433 4.446 3.960 0.088 0.000 0.166 489 G HA3 0.433 4.491 3.960 0.164 0.000 0.166 489 G C -0.072 174.884 174.900 0.092 0.000 1.213 489 G CA 0.613 45.796 45.100 0.139 0.000 1.027 489 G HN 0.677 9.116 8.290 0.248 0.000 0.352 490 G N 0.000 108.851 108.800 0.085 0.000 0.000 490 G HA2 0.000 nan 3.960 nan 0.000 0.000 490 G HA3 0.000 3.984 3.960 0.041 0.000 0.000 490 G CA 0.000 45.128 45.100 0.046 0.000 0.000 490 G HN 0.000 8.353 8.290 0.104 0.000 0.000