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 2phg_1_B DATA FIRST_RESID 465 DATA SEQUENCE YGALDMADFE FEQMFTDALG IDEYGG 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 465 Y HA 0.000 nan 4.550 nan 0.000 0.201 465 Y C 0.000 175.902 175.900 0.003 0.000 1.272 465 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 465 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 466 G N 1.192 109.989 108.800 -0.004 0.000 2.440 466 G HA2 -0.164 3.901 3.960 0.175 0.000 0.218 466 G HA3 -0.164 3.901 3.960 0.175 0.000 0.218 466 G C 1.636 176.459 174.900 -0.127 0.000 1.154 466 G CA 1.182 46.237 45.100 -0.076 0.000 0.767 466 G HN 0.647 nan 8.290 nan 0.000 0.552 467 A N -0.014 122.754 122.820 -0.087 0.000 2.172 467 A HA 0.205 4.630 4.320 0.175 0.000 0.216 467 A C 2.205 179.721 177.584 -0.112 0.000 1.154 467 A CA 1.212 53.201 52.037 -0.080 0.000 0.701 467 A CB -0.214 18.759 19.000 -0.044 0.000 0.789 467 A HN 0.414 nan 8.150 nan 0.000 0.465 468 L N 0.020 121.133 121.223 -0.183 0.000 2.291 468 L HA 0.035 4.479 4.340 0.175 0.000 0.214 468 L C 0.592 177.339 176.870 -0.206 0.000 1.120 468 L CA 1.221 55.940 54.840 -0.200 0.000 0.799 468 L CB -0.273 41.614 42.059 -0.288 0.000 0.925 468 L HN 0.385 nan 8.230 nan 0.000 0.446 469 D N -0.647 119.611 120.400 -0.237 0.000 2.374 469 D HA 0.135 4.880 4.640 0.175 0.000 0.240 469 D C 0.723 176.964 176.300 -0.098 0.000 1.229 469 D CA 0.327 54.229 54.000 -0.164 0.000 0.895 469 D CB 0.432 41.135 40.800 -0.162 0.000 1.046 469 D HN 0.101 nan 8.370 nan 0.000 0.498 470 M N 2.586 122.138 119.600 -0.081 0.000 1.918 470 M HA 0.179 4.764 4.480 0.175 0.000 0.192 470 M C 1.607 177.858 176.300 -0.082 0.000 1.474 470 M CA 0.194 55.452 55.300 -0.070 0.000 0.927 470 M CB -0.821 31.736 32.600 -0.071 0.000 1.567 470 M HN 0.407 nan 8.290 nan 0.000 0.581 471 A N 0.424 123.168 122.820 -0.126 0.000 2.206 471 A HA -0.083 4.341 4.320 0.175 0.000 0.211 471 A C 1.554 178.931 177.584 -0.346 0.000 1.158 471 A CA 1.694 53.564 52.037 -0.278 0.000 0.761 471 A CB -0.817 18.010 19.000 -0.289 0.000 0.801 471 A HN 0.489 nan 8.150 nan 0.000 0.473 472 D N -1.051 119.300 120.400 -0.081 0.000 2.182 472 D HA -0.174 4.571 4.640 0.175 0.000 0.201 472 D C 1.244 177.582 176.300 0.063 0.000 0.986 472 D CA 1.234 55.269 54.000 0.059 0.000 0.847 472 D CB -0.218 40.630 40.800 0.080 0.000 0.942 472 D HN 0.428 nan 8.370 nan 0.000 0.467 473 F N 0.386 120.266 119.950 -0.117 0.000 2.776 473 F HA 0.225 4.754 4.527 0.003 0.000 0.300 473 F C 1.946 177.656 175.800 -0.149 0.000 1.116 473 F CA 0.128 58.078 58.000 -0.083 0.000 1.375 473 F CB 0.159 39.123 39.000 -0.061 0.000 1.109 473 F HN -0.089 nan 8.300 nan 0.000 0.585 474 E N 0.132 120.182 120.200 -0.251 0.000 2.077 474 E HA -0.233 4.222 4.350 0.175 0.000 0.193 474 E C 1.718 178.095 176.600 -0.371 0.000 0.989 474 E CA 1.603 57.784 56.400 -0.364 0.000 0.800 474 E CB -0.264 29.073 29.700 -0.605 0.000 0.746 474 E HN 0.427 nan 8.360 nan 0.000 0.452 475 F N 1.125 120.958 119.950 -0.196 0.000 2.502 475 F HA 0.034 4.665 4.527 0.173 0.000 0.298 475 F C 1.727 177.442 175.800 -0.142 0.000 1.111 475 F CA 0.707 58.578 58.000 -0.216 0.000 1.445 475 F CB -0.031 38.741 39.000 -0.381 0.000 1.081 475 F HN 0.025 nan 8.300 nan 0.000 0.558 476 E N -0.569 119.494 120.200 -0.229 0.000 2.463 476 E HA -0.022 4.433 4.350 0.175 0.000 0.193 476 E C 1.428 177.756 176.600 -0.452 0.000 1.041 476 E CA 0.045 56.169 56.400 -0.460 0.000 0.879 476 E CB 0.215 29.335 29.700 -0.968 0.000 0.997 476 E HN 0.281 nan 8.360 nan 0.000 0.478 477 Q N -0.368 119.307 119.800 -0.207 0.000 2.577 477 Q HA 0.168 4.612 4.340 0.175 0.000 0.242 477 Q C 1.530 177.550 176.000 0.032 0.000 0.818 477 Q CA 0.307 56.082 55.803 -0.047 0.000 0.962 477 Q CB 0.307 29.081 28.738 0.061 0.000 1.272 477 Q HN 0.122 nan 8.270 nan 0.000 0.593 478 M N -0.878 118.774 119.600 0.086 0.000 2.384 478 M HA 0.150 4.735 4.480 0.175 0.000 0.258 478 M C 0.980 177.389 176.300 0.182 0.000 1.130 478 M CA 1.047 56.427 55.300 0.134 0.000 1.187 478 M CB -0.224 32.484 32.600 0.179 0.000 1.307 478 M HN 0.258 nan 8.290 nan 0.000 0.468 479 F N 1.563 121.543 119.950 0.049 0.000 2.269 479 F HA -0.157 4.469 4.527 0.166 0.000 0.301 479 F C 2.484 178.303 175.800 0.031 0.000 1.082 479 F CA 1.967 60.017 58.000 0.083 0.000 1.360 479 F CB -1.263 37.859 39.000 0.202 0.000 1.041 479 F HN 0.317 nan 8.300 nan 0.000 0.512 480 T N -2.324 112.331 114.554 0.168 0.000 2.684 480 T HA -0.221 4.234 4.350 0.175 0.000 0.267 480 T C 1.575 176.293 174.700 0.030 0.000 1.036 480 T CA 1.780 63.919 62.100 0.064 0.000 1.148 480 T CB -0.417 68.453 68.868 0.004 0.000 0.863 480 T HN 0.203 nan 8.240 nan 0.000 0.436 481 D N 1.263 121.675 120.400 0.020 0.000 2.240 481 D HA 0.250 4.995 4.640 0.175 0.000 0.206 481 D C 2.493 178.783 176.300 -0.018 0.000 0.963 481 D CA 0.934 54.933 54.000 -0.002 0.000 0.863 481 D CB -0.250 40.549 40.800 -0.001 0.000 0.973 481 D HN 0.494 nan 8.370 nan 0.000 0.501 482 A N 1.128 123.922 122.820 -0.042 0.000 1.877 482 A HA -0.133 4.292 4.320 0.175 0.000 0.216 482 A C 2.123 179.648 177.584 -0.097 0.000 1.186 482 A CA 0.981 52.954 52.037 -0.107 0.000 0.620 482 A CB -0.542 18.314 19.000 -0.240 0.000 0.822 482 A HN 0.213 nan 8.150 nan 0.000 0.443 483 L N -0.302 120.879 121.223 -0.070 0.000 2.270 483 L HA 0.193 4.638 4.340 0.175 0.000 0.210 483 L C 2.267 179.137 176.870 -0.000 0.000 1.104 483 L CA 1.687 56.509 54.840 -0.030 0.000 0.804 483 L CB -0.732 41.342 42.059 0.025 0.000 0.937 483 L HN 0.278 nan 8.230 nan 0.000 0.450 484 G N -0.362 108.439 108.800 0.001 0.000 2.448 484 G HA2 -0.251 3.814 3.960 0.175 0.000 0.219 484 G HA3 -0.251 3.814 3.960 0.175 0.000 0.219 484 G C 1.556 176.465 174.900 0.015 0.000 1.127 484 G CA 0.909 46.009 45.100 -0.001 0.000 0.766 484 G HN 0.457 nan 8.290 nan 0.000 0.552 485 I N -0.189 120.395 120.570 0.022 0.000 3.793 485 I HA 0.076 4.351 4.170 0.175 0.000 0.315 485 I C 1.883 178.038 176.117 0.064 0.000 1.275 485 I CA 0.237 61.574 61.300 0.062 0.000 1.214 485 I CB 0.027 38.051 38.000 0.039 0.000 1.018 485 I HN 0.111 nan 8.210 nan 0.000 0.439 486 D N 1.083 121.504 120.400 0.035 0.000 2.084 486 D HA -0.212 4.533 4.640 0.175 0.000 0.196 486 D C 1.462 177.789 176.300 0.044 0.000 0.985 486 D CA 1.156 55.169 54.000 0.022 0.000 0.826 486 D CB 0.197 40.998 40.800 0.002 0.000 0.978 486 D HN 0.324 nan 8.370 nan 0.000 0.456 487 E N -0.802 119.440 120.200 0.071 0.000 2.482 487 E HA -0.123 4.332 4.350 0.175 0.000 0.196 487 E C 0.379 177.077 176.600 0.163 0.000 1.047 487 E CA 0.236 56.690 56.400 0.091 0.000 0.869 487 E CB 0.112 29.866 29.700 0.090 0.000 0.836 487 E HN 0.443 nan 8.360 nan 0.000 0.520 488 Y N -0.161 120.132 120.300 -0.011 0.000 2.706 488 Y HA 0.306 4.964 4.550 0.180 0.000 0.255 488 Y C 1.036 176.929 175.900 -0.011 0.000 1.163 488 Y CA -0.461 57.633 58.100 -0.010 0.000 1.174 488 Y CB 0.953 39.408 38.460 -0.008 0.000 1.200 488 Y HN -0.135 nan 8.280 nan 0.000 0.544 489 G N 0.630 109.442 108.800 0.020 0.000 3.102 489 G HA2 0.446 4.511 3.960 0.175 0.000 0.264 489 G HA3 0.446 4.511 3.960 0.175 0.000 0.264 489 G C 0.315 175.176 174.900 -0.064 0.000 0.788 489 G CA 0.556 45.649 45.100 -0.012 0.000 2.029 489 G HN 0.486 nan 8.290 nan 0.000 0.608 490 G N 0.000 108.730 108.800 -0.117 0.000 5.446 490 G HA2 0.000 4.065 3.960 0.175 0.000 0.244 490 G HA3 0.000 4.065 3.960 0.175 0.000 0.244 490 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 490 G HN 0.000 nan 8.290 nan 0.000 0.925