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 1avy_1_B DATA FIRST_RESID 432 DATA SEQUENCE VRQEVNTAKG NISSLQGDVQ ALQEAGYIPE APRDGQAYVR KDGEWVLLST DATA SEQUENCE FLSP 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 432 V HA 0.000 nan 4.120 nan 0.000 0.244 432 V C 0.000 176.094 176.094 0.001 0.000 1.182 432 V CA 0.000 62.300 62.300 0.001 0.000 1.235 432 V CB 0.000 31.823 31.823 0.001 0.000 1.184 433 R N 0.811 121.311 120.500 0.001 0.000 2.159 433 R HA -0.134 4.203 4.340 -0.005 0.000 0.237 433 R C 1.895 178.195 176.300 0.001 0.000 1.131 433 R CA 2.349 58.449 56.100 0.001 0.000 0.982 433 R CB -1.028 29.273 30.300 0.001 0.000 0.868 433 R HN 0.766 nan 8.270 nan 0.000 0.453 434 Q N -0.210 119.591 119.800 0.001 0.000 2.062 434 Q HA -0.104 4.233 4.340 -0.005 0.000 0.196 434 Q C 1.654 177.655 176.000 0.001 0.000 0.967 434 Q CA 1.258 57.061 55.803 0.001 0.000 0.832 434 Q CB 0.081 28.819 28.738 0.001 0.000 0.899 434 Q HN 0.676 nan 8.270 nan 0.000 0.442 435 E N 0.071 120.272 120.200 0.001 0.000 2.265 435 E HA -0.116 4.231 4.350 -0.005 0.000 0.196 435 E C 1.958 178.559 176.600 0.001 0.000 0.996 435 E CA 0.798 57.199 56.400 0.001 0.000 0.832 435 E CB 0.203 29.904 29.700 0.001 0.000 0.756 435 E HN 0.213 nan 8.360 nan 0.000 0.491 436 V N 1.175 121.090 119.914 0.001 0.000 2.951 436 V HA -0.131 3.986 4.120 -0.005 0.000 0.255 436 V C 1.512 177.606 176.094 0.001 0.000 1.088 436 V CA 1.117 63.418 62.300 0.001 0.000 1.109 436 V CB -0.352 31.472 31.823 0.001 0.000 0.724 436 V HN 0.181 nan 8.190 nan 0.000 0.471 437 N N -0.052 118.649 118.700 0.001 0.000 2.333 437 N HA -0.114 4.623 4.740 -0.005 0.000 0.178 437 N C 1.970 177.480 175.510 0.001 0.000 1.018 437 N CA 1.473 54.524 53.050 0.001 0.000 0.882 437 N CB -0.038 38.450 38.487 0.001 0.000 0.984 437 N HN 0.617 nan 8.380 nan 0.000 0.434 438 T N -2.329 112.226 114.554 0.001 0.000 2.896 438 T HA 0.137 4.484 4.350 -0.005 0.000 0.263 438 T C 1.958 176.659 174.700 0.002 0.000 1.050 438 T CA 0.791 62.892 62.100 0.001 0.000 1.140 438 T CB -0.322 68.547 68.868 0.001 0.000 0.877 438 T HN 0.088 nan 8.240 nan 0.000 0.457 439 A N 1.904 124.725 122.820 0.002 0.000 1.969 439 A HA 0.013 4.330 4.320 -0.005 0.000 0.218 439 A C 2.460 180.045 177.584 0.002 0.000 1.169 439 A CA 1.069 53.107 52.037 0.002 0.000 0.635 439 A CB -0.485 18.516 19.000 0.002 0.000 0.810 439 A HN 0.312 nan 8.150 nan 0.000 0.445 440 K N -0.521 119.880 120.400 0.001 0.000 2.097 440 K HA -0.111 4.207 4.320 -0.005 0.000 0.206 440 K C 2.048 178.649 176.600 0.001 0.000 1.049 440 K CA 1.345 57.633 56.287 0.001 0.000 0.933 440 K CB -0.702 31.799 32.500 0.001 0.000 0.717 440 K HN 0.483 nan 8.250 nan 0.000 0.442 441 G N 0.862 109.663 108.800 0.001 0.000 2.430 441 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.216 441 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.216 441 G C 1.313 176.215 174.900 0.002 0.000 1.146 441 G CA 0.204 45.305 45.100 0.002 0.000 0.793 441 G HN 0.274 nan 8.290 nan 0.000 0.537 442 N N 0.343 119.045 118.700 0.002 0.000 2.381 442 N HA 0.048 4.786 4.740 -0.005 0.000 0.182 442 N C 1.958 177.470 175.510 0.003 0.000 1.025 442 N CA 0.409 53.461 53.050 0.003 0.000 0.888 442 N CB 0.031 38.520 38.487 0.003 0.000 0.965 442 N HN 0.367 nan 8.380 nan 0.000 0.438 443 I N -0.692 119.880 120.570 0.003 0.000 2.364 443 I HA -0.098 4.069 4.170 -0.005 0.000 0.241 443 I C 1.909 178.028 176.117 0.003 0.000 1.082 443 I CA 0.527 61.829 61.300 0.003 0.000 1.401 443 I CB -0.250 37.751 38.000 0.002 0.000 1.126 443 I HN -0.021 nan 8.210 nan 0.000 0.429 444 S N 0.606 116.307 115.700 0.002 0.000 2.387 444 S HA -0.223 4.244 4.470 -0.005 0.000 0.230 444 S C 2.183 176.784 174.600 0.001 0.000 1.035 444 S CA 2.011 60.212 58.200 0.001 0.000 1.014 444 S CB -0.327 62.874 63.200 0.000 0.000 0.836 444 S HN 0.594 nan 8.310 nan 0.000 0.466 445 S N 1.247 116.948 115.700 0.002 0.000 2.357 445 S HA 0.040 4.507 4.470 -0.005 0.000 0.221 445 S C 1.877 176.479 174.600 0.004 0.000 1.031 445 S CA 0.732 58.934 58.200 0.003 0.000 0.982 445 S CB -0.582 62.620 63.200 0.003 0.000 0.853 445 S HN 0.461 nan 8.310 nan 0.000 0.458 446 L N 1.010 122.236 121.223 0.005 0.000 2.043 446 L HA -0.186 4.151 4.340 -0.005 0.000 0.212 446 L C 3.077 179.951 176.870 0.006 0.000 1.075 446 L CA 1.929 56.773 54.840 0.007 0.000 0.752 446 L CB -0.530 41.533 42.059 0.007 0.000 0.891 446 L HN 0.495 nan 8.230 nan 0.000 0.432 447 Q N -1.074 118.729 119.800 0.004 0.000 2.226 447 Q HA -0.168 4.169 4.340 -0.005 0.000 0.204 447 Q C 2.103 178.104 176.000 0.001 0.000 0.975 447 Q CA 1.283 57.087 55.803 0.003 0.000 0.866 447 Q CB -0.245 28.494 28.738 0.001 0.000 0.915 447 Q HN 0.645 nan 8.270 nan 0.000 0.440 448 G N 0.387 109.188 108.800 0.001 0.000 2.408 448 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.215 448 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.215 448 G C 0.776 175.676 174.900 0.000 0.000 1.156 448 G CA 0.615 45.714 45.100 -0.001 0.000 0.793 448 G HN 0.211 nan 8.290 nan 0.000 0.535 449 D N 0.028 120.431 120.400 0.005 0.000 2.144 449 D HA -0.045 4.592 4.640 -0.005 0.000 0.200 449 D C 2.650 178.958 176.300 0.014 0.000 0.978 449 D CA 0.322 54.328 54.000 0.011 0.000 0.833 449 D CB -0.036 40.773 40.800 0.015 0.000 0.961 449 D HN 0.156 nan 8.370 nan 0.000 0.470 450 V N 0.877 120.798 119.914 0.012 0.000 2.667 450 V HA -0.167 3.950 4.120 -0.005 0.000 0.252 450 V C 2.390 178.486 176.094 0.004 0.000 1.065 450 V CA 1.293 63.602 62.300 0.015 0.000 1.083 450 V CB -0.323 31.508 31.823 0.013 0.000 0.692 450 V HN 0.295 nan 8.190 nan 0.000 0.468 451 Q N 0.850 120.647 119.800 -0.004 0.000 2.046 451 Q HA -0.205 4.132 4.340 -0.005 0.000 0.200 451 Q C 2.254 178.237 176.000 -0.029 0.000 0.975 451 Q CA 2.235 58.029 55.803 -0.015 0.000 0.836 451 Q CB -0.331 28.398 28.738 -0.014 0.000 0.896 451 Q HN 0.525 nan 8.270 nan 0.000 0.428 452 A N 1.602 124.406 122.820 -0.026 0.000 1.873 452 A HA -0.188 4.130 4.320 -0.005 0.000 0.218 452 A C 2.239 179.777 177.584 -0.077 0.000 1.193 452 A CA 1.697 53.708 52.037 -0.045 0.000 0.629 452 A CB -0.982 18.004 19.000 -0.023 0.000 0.826 452 A HN 0.473 nan 8.150 nan 0.000 0.447 453 L N -0.942 120.262 121.223 -0.031 0.000 2.127 453 L HA -0.251 4.086 4.340 -0.005 0.000 0.211 453 L C 2.788 179.613 176.870 -0.075 0.000 1.089 453 L CA 1.503 56.336 54.840 -0.012 0.000 0.757 453 L CB -0.423 41.694 42.059 0.098 0.000 0.899 453 L HN 0.513 nan 8.230 nan 0.000 0.434 454 Q N -0.690 119.078 119.800 -0.053 0.000 2.331 454 Q HA -0.085 4.252 4.340 -0.005 0.000 0.203 454 Q C 1.271 177.214 176.000 -0.095 0.000 0.944 454 Q CA 0.662 56.436 55.803 -0.050 0.000 0.892 454 Q CB 0.328 29.053 28.738 -0.022 0.000 0.983 454 Q HN 0.449 nan 8.270 nan 0.000 0.482 455 E N -0.325 119.801 120.200 -0.123 0.000 2.481 455 E HA 0.131 4.478 4.350 -0.005 0.000 0.198 455 E C 1.275 177.753 176.600 -0.202 0.000 1.027 455 E CA 0.203 56.526 56.400 -0.128 0.000 0.900 455 E CB 0.522 30.169 29.700 -0.088 0.000 0.993 455 E HN 0.226 nan 8.360 nan 0.000 0.482 456 A N 1.144 123.753 122.820 -0.352 0.000 2.019 456 A HA 0.040 4.357 4.320 -0.005 0.000 0.219 456 A C 1.827 179.125 177.584 -0.476 0.000 1.164 456 A CA 1.355 53.050 52.037 -0.569 0.000 0.644 456 A CB -0.610 17.609 19.000 -1.302 0.000 0.805 456 A HN 0.329 nan 8.150 nan 0.000 0.449 457 G N -2.508 106.086 108.800 -0.343 0.000 2.182 457 G HA2 -0.258 3.700 3.960 -0.005 0.000 0.248 457 G HA3 -0.258 3.700 3.960 -0.005 0.000 0.248 457 G C -0.112 174.743 174.900 -0.074 0.000 1.042 457 G CA 0.149 45.149 45.100 -0.166 0.000 0.775 457 G HN 0.383 nan 8.290 nan 0.000 0.501 458 Y N -0.005 120.286 120.300 -0.015 0.000 2.550 458 Y HA 0.421 4.968 4.550 -0.005 0.000 0.343 458 Y C 1.629 177.523 175.900 -0.010 0.000 1.245 458 Y CA -0.599 57.497 58.100 -0.008 0.000 1.462 458 Y CB 0.391 38.855 38.460 0.006 0.000 1.340 458 Y HN 0.396 nan 8.280 nan 0.000 0.604 459 I N 1.998 122.676 120.570 0.179 0.000 2.404 459 I HA 0.496 4.663 4.170 -0.005 0.000 0.293 459 I C -2.433 173.774 176.117 0.151 0.000 0.992 459 I CA -2.329 59.028 61.300 0.094 0.000 1.149 459 I CB 1.100 39.084 38.000 -0.026 0.000 1.315 459 I HN 0.350 nan 8.210 nan 0.000 0.446 460 P HA 0.189 nan 4.420 nan 0.000 0.274 460 P C -0.313 177.142 177.300 0.258 0.000 1.237 460 P CA -0.371 62.824 63.100 0.158 0.000 0.793 460 P CB 0.560 32.328 31.700 0.114 0.000 0.977 461 E N 0.766 121.051 120.200 0.142 0.000 2.565 461 E HA 0.196 4.543 4.350 -0.005 0.000 0.268 461 E C -0.273 176.313 176.600 -0.023 0.000 1.000 461 E CA 0.237 56.669 56.400 0.055 0.000 0.964 461 E CB 0.069 29.754 29.700 -0.025 0.000 0.955 461 E HN 0.513 nan 8.360 nan 0.000 0.459 462 A N 4.995 127.552 122.820 -0.439 0.000 2.287 462 A HA 0.512 4.829 4.320 -0.005 0.000 0.273 462 A C -2.178 175.047 177.584 -0.598 0.000 1.091 462 A CA -1.321 50.115 52.037 -1.002 0.000 0.817 462 A CB -0.127 17.693 19.000 -1.967 0.000 1.069 462 A HN 0.629 nan 8.150 nan 0.000 0.492 463 P HA 0.171 nan 4.420 nan 0.000 0.267 463 P C -0.754 176.392 177.300 -0.256 0.000 1.200 463 P CA 0.279 63.155 63.100 -0.374 0.000 0.772 463 P CB 0.318 31.806 31.700 -0.353 0.000 0.855 464 R N 2.634 123.061 120.500 -0.122 0.000 2.346 464 R HA 0.204 4.541 4.340 -0.005 0.000 0.309 464 R C -0.327 175.967 176.300 -0.010 0.000 1.119 464 R CA -0.130 55.931 56.100 -0.064 0.000 1.112 464 R CB 0.188 30.450 30.300 -0.063 0.000 1.132 464 R HN 0.504 nan 8.270 nan 0.000 0.538 465 D N 0.780 121.203 120.400 0.039 0.000 2.602 465 D HA 0.099 4.736 4.640 -0.005 0.000 0.265 465 D C 0.953 177.282 176.300 0.048 0.000 1.454 465 D CA 0.011 54.042 54.000 0.052 0.000 0.795 465 D CB 0.641 41.491 40.800 0.084 0.000 1.140 465 D HN 0.490 nan 8.370 nan 0.000 0.486 466 G N 0.376 109.198 108.800 0.037 0.000 2.179 466 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.260 466 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.260 466 G C -0.024 174.878 174.900 0.003 0.000 0.977 466 G CA 0.325 45.435 45.100 0.015 0.000 0.641 466 G HN 0.495 nan 8.290 nan 0.000 0.533 467 Q N -0.298 119.512 119.800 0.017 0.000 2.351 467 Q HA 0.750 5.087 4.340 -0.005 0.000 0.273 467 Q C 0.004 175.928 176.000 -0.127 0.000 1.077 467 Q CA -0.332 55.416 55.803 -0.092 0.000 0.843 467 Q CB 2.111 30.733 28.738 -0.192 0.000 1.367 467 Q HN 0.707 nan 8.270 nan 0.000 0.449 468 A N 1.450 124.152 122.820 -0.197 0.000 2.310 468 A HA 0.610 4.927 4.320 -0.005 0.000 0.299 468 A C -1.443 175.971 177.584 -0.284 0.000 1.147 468 A CA -0.192 51.767 52.037 -0.129 0.000 0.818 468 A CB 0.270 19.234 19.000 -0.059 0.000 1.096 468 A HN 0.599 nan 8.150 nan 0.000 0.495 469 Y N 0.349 120.631 120.300 -0.030 0.000 2.485 469 Y HA 0.516 5.064 4.550 -0.004 0.000 0.345 469 Y C 0.376 176.430 175.900 0.256 0.000 0.998 469 Y CA -0.645 57.507 58.100 0.087 0.000 1.059 469 Y CB 2.327 40.758 38.460 -0.049 0.000 1.234 469 Y HN 0.700 nan 8.280 nan 0.000 0.461 470 V N -0.012 120.209 119.914 0.512 0.000 2.960 470 V HA 0.756 4.873 4.120 -0.005 0.000 0.315 470 V C -0.858 175.469 176.094 0.388 0.000 1.087 470 V CA -1.318 61.214 62.300 0.388 0.000 0.982 470 V CB 1.969 33.853 31.823 0.102 0.000 1.039 470 V HN 0.690 nan 8.190 nan 0.000 0.437 471 R N 2.085 122.645 120.500 0.100 0.000 2.265 471 R HA 0.679 5.016 4.340 -0.005 0.000 0.319 471 R C -0.620 175.616 176.300 -0.106 0.000 1.006 471 R CA -0.195 55.798 56.100 -0.178 0.000 0.880 471 R CB 0.832 30.880 30.300 -0.420 0.000 1.077 471 R HN 0.996 nan 8.270 nan 0.000 0.454 472 K N 2.754 123.109 120.400 -0.075 0.000 2.543 472 K HA 0.197 4.514 4.320 -0.005 0.000 0.255 472 K C -1.211 175.376 176.600 -0.022 0.000 0.934 472 K CA -0.546 55.727 56.287 -0.024 0.000 0.810 472 K CB 1.174 33.715 32.500 0.068 0.000 1.315 472 K HN 0.661 nan 8.250 nan 0.000 0.433 473 D N 3.053 123.438 120.400 -0.026 0.000 2.692 473 D HA -0.202 4.435 4.640 -0.005 0.000 0.233 473 D C 0.589 176.866 176.300 -0.040 0.000 1.172 473 D CA 2.051 56.038 54.000 -0.021 0.000 0.636 473 D CB -1.137 39.669 40.800 0.010 0.000 1.028 473 D HN 1.083 nan 8.370 nan 0.000 0.419 474 G N 0.032 108.784 108.800 -0.080 0.000 2.143 474 G HA2 -0.269 3.689 3.960 -0.005 0.000 0.248 474 G HA3 -0.269 3.689 3.960 -0.005 0.000 0.248 474 G C 0.133 174.963 174.900 -0.118 0.000 0.991 474 G CA 1.123 46.166 45.100 -0.096 0.000 0.689 474 G HN 0.836 nan 8.290 nan 0.000 0.522 475 E N -2.308 117.806 120.200 -0.143 0.000 2.447 475 E HA 0.585 4.933 4.350 -0.005 0.000 0.279 475 E C -0.922 175.586 176.600 -0.154 0.000 1.053 475 E CA -1.596 54.725 56.400 -0.132 0.000 0.840 475 E CB 0.533 30.237 29.700 0.006 0.000 1.409 475 E HN 0.208 nan 8.360 nan 0.000 0.461 476 W N 1.321 122.652 121.300 0.051 0.000 2.365 476 W HA 0.520 5.176 4.660 -0.007 0.000 0.316 476 W C -0.315 176.353 176.519 0.248 0.000 1.164 476 W CA -0.445 56.967 57.345 0.113 0.000 1.204 476 W CB 1.834 31.263 29.460 -0.052 0.000 1.213 476 W HN 0.504 nan 8.180 nan 0.000 0.539 477 V N 1.594 121.873 119.914 0.609 0.000 2.962 477 V HA 0.573 4.690 4.120 -0.005 0.000 0.313 477 V C -0.573 175.766 176.094 0.409 0.000 1.099 477 V CA -1.721 60.864 62.300 0.476 0.000 0.971 477 V CB 1.333 33.385 31.823 0.382 0.000 1.028 477 V HN 0.433 nan 8.190 nan 0.000 0.430 478 L N 2.803 124.122 121.223 0.161 0.000 2.455 478 L HA 0.143 4.480 4.340 -0.005 0.000 0.272 478 L C 1.482 178.416 176.870 0.107 0.000 1.174 478 L CA -0.129 54.646 54.840 -0.108 0.000 0.869 478 L CB 0.910 42.873 42.059 -0.159 0.000 1.130 478 L HN 0.862 nan 8.230 nan 0.000 0.474 479 L N 3.136 124.387 121.223 0.047 0.000 2.083 479 L HA -0.179 4.158 4.340 -0.005 0.000 0.209 479 L C 2.534 179.517 176.870 0.189 0.000 1.083 479 L CA 2.126 57.074 54.840 0.180 0.000 0.752 479 L CB -0.421 41.676 42.059 0.064 0.000 0.899 479 L HN 0.860 nan 8.230 nan 0.000 0.433 480 S N -1.995 113.728 115.700 0.039 0.000 2.442 480 S HA -0.200 4.267 4.470 -0.005 0.000 0.236 480 S C 1.855 176.440 174.600 -0.024 0.000 1.007 480 S CA 1.551 59.755 58.200 0.008 0.000 0.965 480 S CB -0.933 62.243 63.200 -0.040 0.000 0.773 480 S HN 0.606 nan 8.310 nan 0.000 0.504 481 T N 1.304 115.808 114.554 -0.084 0.000 2.759 481 T HA -0.004 4.343 4.350 -0.005 0.000 0.269 481 T C 0.817 175.259 174.700 -0.431 0.000 1.042 481 T CA 1.620 63.534 62.100 -0.311 0.000 1.140 481 T CB -0.465 68.089 68.868 -0.524 0.000 0.864 481 T HN 0.621 nan 8.240 nan 0.000 0.455 482 F N 0.045 119.993 119.950 -0.003 0.000 2.765 482 F HA 0.376 4.904 4.527 0.002 0.000 0.302 482 F C 1.525 177.324 175.800 -0.002 0.000 1.111 482 F CA 0.150 58.151 58.000 0.002 0.000 1.359 482 F CB -0.131 38.875 39.000 0.009 0.000 1.097 482 F HN 0.066 nan 8.300 nan 0.000 0.577 483 L N -1.748 119.540 121.223 0.108 0.000 2.693 483 L HA 0.226 4.563 4.340 -0.005 0.000 0.235 483 L C 0.627 177.509 176.870 0.020 0.000 1.127 483 L CA 0.167 55.046 54.840 0.066 0.000 0.914 483 L CB 0.141 42.233 42.059 0.055 0.000 1.193 483 L HN -0.089 nan 8.230 nan 0.000 0.502 484 S N -0.467 115.227 115.700 -0.010 0.000 2.600 484 S HA 0.598 5.065 4.470 -0.005 0.000 0.300 484 S C -2.214 172.361 174.600 -0.041 0.000 1.087 484 S CA -1.149 57.033 58.200 -0.030 0.000 0.965 484 S CB 1.698 64.867 63.200 -0.051 0.000 1.089 484 S HN -0.051 nan 8.310 nan 0.000 0.496 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 485 P CB 0.000 31.686 31.700 -0.023 0.000 0.726