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 1yzm_1_A DATA FIRST_RESID 456 DATA SEQUENCE GSPLLQQIHN ITSFIRQAKA AGRMDEVRTL QENLRQLQDE YDQQQT 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 3.962 3.960 0.003 0.000 0.244 456 G C 0.000 175.036 174.900 0.227 0.000 0.946 456 G CA 0.000 45.180 45.100 0.133 0.000 0.502 457 S N 2.223 117.992 115.700 0.115 0.000 2.370 457 S HA -0.024 4.448 4.470 0.003 0.000 0.226 457 S C -0.309 174.299 174.600 0.014 0.000 1.033 457 S CA 2.218 60.455 58.200 0.061 0.000 1.011 457 S CB -0.842 62.383 63.200 0.041 0.000 0.852 457 S HN 0.379 nan 8.310 nan 0.000 0.457 458 P HA -0.039 nan 4.420 nan 0.000 0.215 458 P C 1.450 178.742 177.300 -0.013 0.000 1.153 458 P CA 0.805 63.908 63.100 0.005 0.000 0.853 458 P CB -0.085 31.625 31.700 0.017 0.000 0.788 459 L N -1.502 119.735 121.223 0.023 0.000 2.083 459 L HA -0.176 4.166 4.340 0.003 0.000 0.209 459 L C 2.337 179.123 176.870 -0.140 0.000 1.083 459 L CA 1.010 55.857 54.840 0.012 0.000 0.752 459 L CB -0.798 41.352 42.059 0.152 0.000 0.899 459 L HN -0.008 nan 8.230 nan 0.000 0.433 460 L N -0.336 120.749 121.223 -0.229 0.000 2.083 460 L HA -0.258 4.084 4.340 0.003 0.000 0.209 460 L C 2.504 179.008 176.870 -0.611 0.000 1.083 460 L CA 1.680 56.190 54.840 -0.550 0.000 0.752 460 L CB -0.534 41.225 42.059 -0.500 0.000 0.899 460 L HN 0.278 nan 8.230 nan 0.000 0.433 461 Q N -1.121 118.492 119.800 -0.312 0.000 2.050 461 Q HA -0.269 4.072 4.340 0.003 0.000 0.202 461 Q C 2.219 178.144 176.000 -0.125 0.000 0.980 461 Q CA 2.058 57.759 55.803 -0.169 0.000 0.840 461 Q CB -0.092 28.614 28.738 -0.053 0.000 0.898 461 Q HN 0.640 nan 8.270 nan 0.000 0.424 462 Q N -0.037 119.699 119.800 -0.106 0.000 2.096 462 Q HA -0.177 4.164 4.340 0.003 0.000 0.204 462 Q C 2.142 178.093 176.000 -0.082 0.000 0.982 462 Q CA 1.542 57.310 55.803 -0.057 0.000 0.850 462 Q CB -0.115 28.607 28.738 -0.027 0.000 0.901 462 Q HN 0.472 nan 8.270 nan 0.000 0.422 463 I N 0.122 120.596 120.570 -0.159 0.000 2.226 463 I HA -0.299 3.873 4.170 0.003 0.000 0.245 463 I C 2.157 178.221 176.117 -0.089 0.000 1.100 463 I CA 1.019 62.226 61.300 -0.155 0.000 1.374 463 I CB -0.336 37.504 38.000 -0.267 0.000 1.057 463 I HN 0.277 nan 8.210 nan 0.000 0.413 464 H N 0.978 119.962 119.070 -0.143 0.000 2.352 464 H HA -0.141 4.417 4.556 0.004 0.000 0.299 464 H C 2.106 177.308 175.328 -0.209 0.000 1.097 464 H CA 1.416 57.373 56.048 -0.152 0.000 1.311 464 H CB -0.627 29.054 29.762 -0.135 0.000 1.377 464 H HN 0.357 nan 8.280 nan 0.000 0.504 465 N N 0.495 119.129 118.700 -0.110 0.000 2.106 465 N HA -0.071 4.671 4.740 0.003 0.000 0.188 465 N C 2.265 177.456 175.510 -0.531 0.000 1.029 465 N CA 0.703 53.519 53.050 -0.391 0.000 0.848 465 N CB -0.345 37.976 38.487 -0.277 0.000 1.007 465 N HN 0.328 nan 8.380 nan 0.000 0.423 466 I N 0.844 121.327 120.570 -0.145 0.000 2.286 466 I HA -0.220 3.952 4.170 0.003 0.000 0.248 466 I C 1.881 177.995 176.117 -0.006 0.000 1.115 466 I CA 1.009 62.336 61.300 0.045 0.000 1.392 466 I CB -0.528 37.523 38.000 0.086 0.000 1.065 466 I HN 0.097 nan 8.210 nan 0.000 0.418 467 T N 0.098 114.620 114.554 -0.053 0.000 2.720 467 T HA -0.167 4.185 4.350 0.003 0.000 0.268 467 T C 2.132 176.793 174.700 -0.064 0.000 1.037 467 T CA 1.877 63.955 62.100 -0.037 0.000 1.144 467 T CB -0.206 68.646 68.868 -0.025 0.000 0.864 467 T HN 0.296 nan 8.240 nan 0.000 0.444 468 S N 0.859 116.460 115.700 -0.165 0.000 2.368 468 S HA 0.004 4.476 4.470 0.003 0.000 0.225 468 S C 1.735 176.288 174.600 -0.078 0.000 1.030 468 S CA 1.036 59.129 58.200 -0.179 0.000 0.999 468 S CB -0.552 62.465 63.200 -0.305 0.000 0.844 468 S HN 0.536 nan 8.310 nan 0.000 0.459 469 F N 1.217 121.169 119.950 0.004 0.000 2.171 469 F HA -0.044 4.484 4.527 0.001 0.000 0.300 469 F C 2.090 177.890 175.800 0.001 0.000 1.090 469 F CA 0.527 58.528 58.000 0.002 0.000 1.293 469 F CB -0.449 38.552 39.000 0.003 0.000 1.013 469 F HN 0.151 nan 8.300 nan 0.000 0.486 470 I N 0.001 120.671 120.570 0.167 0.000 2.226 470 I HA -0.294 3.878 4.170 0.003 0.000 0.245 470 I C 2.640 178.795 176.117 0.063 0.000 1.100 470 I CA 1.221 62.578 61.300 0.093 0.000 1.374 470 I CB -0.428 37.608 38.000 0.060 0.000 1.057 470 I HN 0.050 nan 8.210 nan 0.000 0.413 471 R N 0.768 121.295 120.500 0.045 0.000 2.081 471 R HA -0.210 4.132 4.340 0.003 0.000 0.235 471 R C 2.287 178.610 176.300 0.039 0.000 1.131 471 R CA 1.637 57.754 56.100 0.027 0.000 0.960 471 R CB -0.101 30.202 30.300 0.005 0.000 0.856 471 R HN 0.438 nan 8.270 nan 0.000 0.436 472 Q N -0.641 119.198 119.800 0.065 0.000 2.119 472 Q HA -0.079 4.263 4.340 0.003 0.000 0.201 472 Q C 2.094 178.128 176.000 0.057 0.000 0.972 472 Q CA 1.393 57.237 55.803 0.069 0.000 0.847 472 Q CB -0.002 28.802 28.738 0.111 0.000 0.903 472 Q HN 0.423 nan 8.270 nan 0.000 0.433 473 A N 1.393 124.253 122.820 0.066 0.000 1.930 473 A HA -0.178 4.144 4.320 0.003 0.000 0.217 473 A C 1.900 179.501 177.584 0.029 0.000 1.175 473 A CA 1.254 53.316 52.037 0.043 0.000 0.627 473 A CB -0.200 18.826 19.000 0.045 0.000 0.815 473 A HN 0.150 nan 8.150 nan 0.000 0.443 474 K N -0.259 120.160 120.400 0.030 0.000 2.057 474 K HA -0.056 4.265 4.320 0.003 0.000 0.207 474 K C 2.254 178.864 176.600 0.017 0.000 1.049 474 K CA 1.125 57.425 56.287 0.021 0.000 0.931 474 K CB -0.317 32.195 32.500 0.019 0.000 0.714 474 K HN 0.425 nan 8.250 nan 0.000 0.440 475 A N 1.123 123.954 122.820 0.019 0.000 2.019 475 A HA -0.084 4.238 4.320 0.003 0.000 0.219 475 A C 2.106 179.698 177.584 0.013 0.000 1.164 475 A CA 1.808 53.854 52.037 0.015 0.000 0.644 475 A CB -0.399 18.611 19.000 0.016 0.000 0.805 475 A HN 0.336 nan 8.150 nan 0.000 0.449 476 A N -1.697 121.132 122.820 0.015 0.000 2.275 476 A HA 0.446 4.768 4.320 0.003 0.000 0.212 476 A C 1.578 179.167 177.584 0.009 0.000 1.201 476 A CA 0.964 53.008 52.037 0.011 0.000 0.843 476 A CB -0.887 18.120 19.000 0.012 0.000 0.873 476 A HN 1.845 nan 8.150 nan 0.000 0.492 477 G N -1.731 107.074 108.800 0.009 0.000 2.273 477 G HA2 0.015 3.977 3.960 0.003 0.000 0.280 477 G HA3 0.015 3.977 3.960 0.003 0.000 0.280 477 G C 0.297 175.200 174.900 0.006 0.000 1.047 477 G CA 0.663 45.767 45.100 0.007 0.000 0.869 477 G HN 1.453 nan 8.290 nan 0.000 0.502 478 R N -0.259 120.245 120.500 0.007 0.000 2.522 478 R HA 0.792 5.134 4.340 0.003 0.000 0.290 478 R C 1.127 177.431 176.300 0.006 0.000 1.216 478 R CA 0.505 56.608 56.100 0.004 0.000 1.250 478 R CB 0.261 30.563 30.300 0.002 0.000 1.143 478 R HN 0.721 nan 8.270 nan 0.000 0.553 479 M N 1.379 120.982 119.600 0.005 0.000 2.099 479 M HA -0.098 4.384 4.480 0.003 0.000 0.262 479 M C 2.217 178.520 176.300 0.005 0.000 1.067 479 M CA 2.981 58.285 55.300 0.006 0.000 1.124 479 M CB -0.103 32.500 32.600 0.005 0.000 1.353 479 M HN 0.727 nan 8.290 nan 0.000 0.410 480 D N -0.102 120.299 120.400 0.002 0.000 2.123 480 D HA -0.271 4.370 4.640 0.003 0.000 0.196 480 D C 1.796 178.097 176.300 0.001 0.000 0.992 480 D CA 1.797 55.797 54.000 0.001 0.000 0.833 480 D CB -0.851 39.948 40.800 -0.002 0.000 0.954 480 D HN 0.771 nan 8.370 nan 0.000 0.455 481 E N -0.362 119.838 120.200 -0.000 0.000 2.051 481 E HA -0.129 4.222 4.350 0.003 0.000 0.192 481 E C 2.359 178.966 176.600 0.012 0.000 0.991 481 E CA 1.301 57.700 56.400 -0.001 0.000 0.799 481 E CB 0.002 29.698 29.700 -0.008 0.000 0.748 481 E HN 0.389 nan 8.360 nan 0.000 0.449 482 V N 1.461 121.385 119.914 0.016 0.000 2.287 482 V HA -0.282 3.840 4.120 0.003 0.000 0.248 482 V C 2.530 178.637 176.094 0.021 0.000 1.053 482 V CA 1.963 64.278 62.300 0.024 0.000 1.027 482 V CB -0.554 31.282 31.823 0.021 0.000 0.646 482 V HN 0.256 nan 8.190 nan 0.000 0.447 483 R N 0.651 121.160 120.500 0.015 0.000 2.075 483 R HA -0.096 4.246 4.340 0.003 0.000 0.232 483 R C 2.513 178.822 176.300 0.014 0.000 1.126 483 R CA 1.873 57.981 56.100 0.013 0.000 0.963 483 R CB -1.665 28.640 30.300 0.009 0.000 0.858 483 R HN 0.770 nan 8.270 nan 0.000 0.435 484 T N -0.576 113.985 114.554 0.012 0.000 2.777 484 T HA -0.014 4.338 4.350 0.003 0.000 0.266 484 T C 2.200 176.912 174.700 0.019 0.000 1.040 484 T CA 0.816 62.923 62.100 0.012 0.000 1.141 484 T CB -0.446 68.425 68.868 0.005 0.000 0.868 484 T HN 0.088 nan 8.240 nan 0.000 0.444 485 L N 0.724 121.963 121.223 0.027 0.000 2.083 485 L HA -0.111 4.231 4.340 0.003 0.000 0.209 485 L C 3.213 180.109 176.870 0.042 0.000 1.083 485 L CA 1.518 56.385 54.840 0.045 0.000 0.752 485 L CB -0.667 41.434 42.059 0.070 0.000 0.899 485 L HN 0.348 nan 8.230 nan 0.000 0.433 486 Q N -0.449 119.371 119.800 0.033 0.000 2.124 486 Q HA -0.264 4.078 4.340 0.003 0.000 0.202 486 Q C 2.092 178.105 176.000 0.022 0.000 0.977 486 Q CA 1.625 57.444 55.803 0.026 0.000 0.850 486 Q CB -0.015 28.736 28.738 0.021 0.000 0.901 486 Q HN 0.343 nan 8.270 nan 0.000 0.429 487 E N 0.806 121.018 120.200 0.021 0.000 2.107 487 E HA -0.141 4.210 4.350 0.003 0.000 0.191 487 E C 1.499 178.112 176.600 0.020 0.000 0.982 487 E CA 1.051 57.462 56.400 0.018 0.000 0.809 487 E CB -0.005 29.704 29.700 0.015 0.000 0.756 487 E HN 0.265 nan 8.360 nan 0.000 0.459 488 N N 0.407 119.122 118.700 0.024 0.000 2.069 488 N HA -0.176 4.566 4.740 0.003 0.000 0.191 488 N C 1.815 177.341 175.510 0.027 0.000 1.031 488 N CA 1.289 54.356 53.050 0.028 0.000 0.852 488 N CB -0.501 38.008 38.487 0.037 0.000 1.018 488 N HN 0.219 nan 8.380 nan 0.000 0.423 489 L N 1.914 123.154 121.223 0.028 0.000 2.012 489 L HA -0.106 4.236 4.340 0.003 0.000 0.210 489 L C 2.475 179.354 176.870 0.015 0.000 1.073 489 L CA 1.594 56.445 54.840 0.019 0.000 0.748 489 L CB -0.548 41.522 42.059 0.018 0.000 0.891 489 L HN 0.066 nan 8.230 nan 0.000 0.431 490 R N -0.970 119.540 120.500 0.018 0.000 2.091 490 R HA -0.206 4.136 4.340 0.003 0.000 0.238 490 R C 2.284 178.597 176.300 0.022 0.000 1.136 490 R CA 2.070 58.181 56.100 0.018 0.000 0.959 490 R CB -0.221 30.089 30.300 0.017 0.000 0.856 490 R HN 0.582 nan 8.270 nan 0.000 0.437 491 Q N 0.059 119.872 119.800 0.021 0.000 2.079 491 Q HA -0.131 4.211 4.340 0.003 0.000 0.200 491 Q C 2.272 178.290 176.000 0.029 0.000 0.974 491 Q CA 1.414 57.231 55.803 0.023 0.000 0.840 491 Q CB -0.032 28.719 28.738 0.020 0.000 0.898 491 Q HN 0.392 nan 8.270 nan 0.000 0.430 492 L N 0.273 121.513 121.223 0.028 0.000 2.093 492 L HA -0.198 4.144 4.340 0.003 0.000 0.208 492 L C 2.521 179.422 176.870 0.052 0.000 1.085 492 L CA 0.906 55.766 54.840 0.033 0.000 0.755 492 L CB -0.258 41.810 42.059 0.016 0.000 0.904 492 L HN 0.269 nan 8.230 nan 0.000 0.435 493 Q N 0.511 120.333 119.800 0.038 0.000 2.124 493 Q HA -0.252 4.089 4.340 0.003 0.000 0.202 493 Q C 1.675 177.734 176.000 0.100 0.000 0.977 493 Q CA 2.033 57.871 55.803 0.059 0.000 0.850 493 Q CB -0.107 28.648 28.738 0.028 0.000 0.901 493 Q HN 0.412 nan 8.270 nan 0.000 0.429 494 D N -0.489 119.950 120.400 0.065 0.000 2.117 494 D HA -0.190 4.452 4.640 0.003 0.000 0.198 494 D C 1.719 178.052 176.300 0.056 0.000 0.982 494 D CA 1.365 55.397 54.000 0.054 0.000 0.828 494 D CB -0.096 40.724 40.800 0.034 0.000 0.967 494 D HN 0.477 nan 8.370 nan 0.000 0.464 495 E N -1.320 118.917 120.200 0.061 0.000 2.085 495 E HA -0.268 4.084 4.350 0.003 0.000 0.194 495 E C 1.937 178.580 176.600 0.070 0.000 0.994 495 E CA 0.866 57.298 56.400 0.053 0.000 0.801 495 E CB -0.313 29.418 29.700 0.052 0.000 0.743 495 E HN 0.495 nan 8.360 nan 0.000 0.453 496 Y N 1.638 121.928 120.300 -0.016 0.000 2.145 496 Y HA -0.224 4.326 4.550 0.001 0.000 0.286 496 Y C 1.815 177.706 175.900 -0.016 0.000 1.145 496 Y CA 2.192 60.279 58.100 -0.021 0.000 1.148 496 Y CB -0.153 38.288 38.460 -0.031 0.000 0.981 496 Y HN 0.093 nan 8.280 nan 0.000 0.507 497 D N -0.320 120.127 120.400 0.079 0.000 2.117 497 D HA -0.180 4.462 4.640 0.003 0.000 0.197 497 D C 2.101 178.359 176.300 -0.069 0.000 0.987 497 D CA 1.278 55.275 54.000 -0.005 0.000 0.829 497 D CB -0.282 40.556 40.800 0.063 0.000 0.961 497 D HN 0.426 nan 8.370 nan 0.000 0.460 498 Q N -0.009 119.767 119.800 -0.040 0.000 2.119 498 Q HA -0.131 4.210 4.340 0.003 0.000 0.201 498 Q C 2.472 178.428 176.000 -0.074 0.000 0.972 498 Q CA 1.622 57.399 55.803 -0.043 0.000 0.847 498 Q CB -0.662 28.064 28.738 -0.019 0.000 0.903 498 Q HN 0.564 nan 8.270 nan 0.000 0.433 499 Q N 0.783 120.520 119.800 -0.106 0.000 2.170 499 Q HA -0.138 4.204 4.340 0.003 0.000 0.203 499 Q C 1.792 177.693 176.000 -0.165 0.000 0.976 499 Q CA 1.314 57.041 55.803 -0.126 0.000 0.858 499 Q CB -0.369 28.287 28.738 -0.137 0.000 0.907 499 Q HN 0.372 nan 8.270 nan 0.000 0.433 500 Q N -0.588 119.072 119.800 -0.232 0.000 2.302 500 Q HA 0.096 4.438 4.340 0.003 0.000 0.202 500 Q C 1.493 177.422 176.000 -0.118 0.000 0.936 500 Q CA 1.211 56.888 55.803 -0.211 0.000 0.886 500 Q CB -0.355 28.200 28.738 -0.306 0.000 0.986 500 Q HN 0.779 nan 8.270 nan 0.000 0.487 501 T N 0.000 114.498 114.554 -0.093 0.000 3.816 501 T HA 0.000 4.352 4.350 0.003 0.000 0.228 501 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 501 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658