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 2kdu_1_B DATA FIRST_RESID 457 DATA SEQUENCE GSRAKANWLR AFNKVRMQLQ EARGEGEMSK SLWFKG 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 457 G HA2 0.000 nan 3.960 nan 0.000 0.244 457 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 457 G C 0.000 174.895 174.900 -0.008 0.000 0.946 457 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 458 S N 0.636 116.332 115.700 -0.007 0.000 3.402 458 S HA -0.179 4.295 4.470 0.007 0.000 0.329 458 S C 1.152 175.753 174.600 0.002 0.000 1.194 458 S CA 0.304 58.506 58.200 0.002 0.000 0.951 458 S CB 0.085 63.289 63.200 0.007 0.000 0.975 458 S HN -0.054 8.250 8.310 -0.010 0.000 0.574 459 R N -1.221 119.273 120.500 -0.010 0.000 2.092 459 R HA -0.201 4.136 4.340 -0.004 0.000 0.231 459 R C 1.007 177.302 176.300 -0.008 0.000 1.119 459 R CA 2.411 58.504 56.100 -0.012 0.000 0.970 459 R CB -0.335 29.949 30.300 -0.026 0.000 0.864 459 R HN 0.091 8.302 8.270 -0.018 0.049 0.440 460 A N -0.199 122.606 122.820 -0.025 0.000 1.929 460 A HA -0.100 4.196 4.320 -0.041 0.000 0.216 460 A C 2.046 179.695 177.584 0.108 0.000 1.176 460 A CA 2.438 54.462 52.037 -0.022 0.000 0.628 460 A CB -0.834 18.081 19.000 -0.142 0.000 0.816 460 A HN 0.229 8.356 8.150 -0.039 0.000 0.444 461 K N -0.731 119.722 120.400 0.090 0.000 1.987 461 K HA -0.363 4.057 4.320 0.167 0.000 0.216 461 K C 2.245 178.895 176.600 0.082 0.000 1.051 461 K CA 3.365 59.718 56.287 0.110 0.000 0.942 461 K CB -0.348 32.188 32.500 0.061 0.000 0.722 461 K HN -0.052 8.227 8.250 0.047 0.000 0.444 462 A N -2.648 120.202 122.820 0.050 0.000 1.898 462 A HA -0.222 4.111 4.320 0.022 0.000 0.216 462 A C 2.229 179.837 177.584 0.041 0.000 1.181 462 A CA 3.016 55.073 52.037 0.033 0.000 0.620 462 A CB -0.722 18.291 19.000 0.022 0.000 0.819 462 A HN -0.416 7.759 8.150 0.041 0.000 0.442 463 N N -1.056 117.677 118.700 0.054 0.000 2.039 463 N HA -0.260 4.506 4.740 0.044 0.000 0.193 463 N C 1.733 177.305 175.510 0.104 0.000 1.044 463 N CA 2.517 55.603 53.050 0.061 0.000 0.847 463 N CB -0.596 37.918 38.487 0.045 0.000 1.030 463 N HN -0.708 7.702 8.380 0.049 0.000 0.422 464 W N 1.181 122.395 121.300 -0.143 0.000 2.321 464 W HA -0.259 4.217 4.660 -0.308 0.000 0.306 464 W C 1.815 178.182 176.519 -0.253 0.000 1.217 464 W CA 3.152 60.333 57.345 -0.272 0.000 1.257 464 W CB -0.275 28.997 29.460 -0.312 0.000 1.145 464 W HN 0.154 8.352 8.180 0.217 0.112 0.509 465 L N -0.916 120.263 121.223 -0.072 0.000 1.971 465 L HA -0.523 3.664 4.340 -0.254 0.000 0.215 465 L C 2.445 179.263 176.870 -0.086 0.000 1.072 465 L CA 3.678 58.433 54.840 -0.143 0.000 0.758 465 L CB -0.751 41.277 42.059 -0.052 0.000 0.889 465 L HN -0.282 7.974 8.230 0.055 0.007 0.433 466 R N -2.813 117.673 120.500 -0.023 0.000 2.193 466 R HA -0.336 4.006 4.340 0.003 0.000 0.229 466 R C 2.456 178.774 176.300 0.029 0.000 1.110 466 R CA 2.121 58.224 56.100 0.006 0.000 0.988 466 R CB -1.093 29.219 30.300 0.020 0.000 0.871 466 R HN -0.205 8.062 8.270 -0.005 0.000 0.458 467 A N 1.138 123.975 122.820 0.028 0.000 1.821 467 A HA -0.150 4.248 4.320 0.129 0.000 0.215 467 A C 2.046 179.765 177.584 0.224 0.000 1.214 467 A CA 2.980 55.088 52.037 0.118 0.000 0.608 467 A CB -0.838 18.244 19.000 0.137 0.000 0.862 467 A HN 0.061 8.037 8.150 -0.005 0.171 0.448 468 F N -2.374 117.506 119.950 -0.116 0.000 2.202 468 F HA -0.320 4.158 4.527 -0.082 0.000 0.301 468 F C 2.524 178.260 175.800 -0.106 0.000 1.082 468 F CA 0.671 58.584 58.000 -0.144 0.000 1.313 468 F CB -1.255 37.561 39.000 -0.306 0.000 1.024 468 F HN -0.346 7.858 8.300 -0.160 0.000 0.495 469 N N -1.002 117.750 118.700 0.087 0.000 2.270 469 N HA -0.271 4.481 4.740 0.021 0.000 0.181 469 N C 1.972 177.503 175.510 0.036 0.000 1.016 469 N CA 2.810 55.879 53.050 0.031 0.000 0.870 469 N CB -0.271 38.215 38.487 -0.001 0.000 0.979 469 N HN -0.068 8.321 8.380 0.044 0.018 0.431 470 K N -0.725 119.707 120.400 0.053 0.000 2.032 470 K HA -0.246 4.093 4.320 0.031 0.000 0.209 470 K C 2.343 178.967 176.600 0.039 0.000 1.048 470 K CA 2.925 59.239 56.287 0.045 0.000 0.927 470 K CB -0.170 32.366 32.500 0.060 0.000 0.712 470 K HN -0.028 8.037 8.250 0.068 0.225 0.441 471 V N -4.755 115.189 119.914 0.050 0.000 2.548 471 V HA -0.393 3.739 4.120 0.019 0.000 0.249 471 V C 1.351 177.446 176.094 0.002 0.000 1.055 471 V CA 3.558 65.870 62.300 0.021 0.000 1.065 471 V CB -0.467 31.363 31.823 0.011 0.000 0.681 471 V HN -0.369 7.870 8.190 0.081 0.000 0.462 472 R N 0.247 120.749 120.500 0.003 0.000 2.096 472 R HA -0.413 3.913 4.340 -0.023 0.000 0.240 472 R C 2.479 178.775 176.300 -0.007 0.000 1.139 472 R CA 3.698 59.792 56.100 -0.010 0.000 0.952 472 R CB -0.159 30.137 30.300 -0.006 0.000 0.854 472 R HN -0.382 7.821 8.270 0.020 0.079 0.436 473 M N -3.652 115.948 119.600 0.000 0.000 2.254 473 M HA -0.324 4.154 4.480 -0.003 0.000 0.265 473 M C 2.025 178.324 176.300 -0.001 0.000 1.066 473 M CA 3.316 58.616 55.300 -0.000 0.000 1.123 473 M CB 0.116 32.718 32.600 0.004 0.000 1.388 473 M HN -0.373 7.921 8.290 0.006 0.000 0.425 474 Q N 0.629 120.430 119.800 0.002 0.000 2.224 474 Q HA -0.194 4.147 4.340 0.001 0.000 0.203 474 Q C 2.170 178.167 176.000 -0.006 0.000 0.970 474 Q CA 2.571 58.374 55.803 0.000 0.000 0.865 474 Q CB -0.769 27.972 28.738 0.005 0.000 0.922 474 Q HN -0.628 7.538 8.270 0.005 0.106 0.445 475 L N -2.090 119.127 121.223 -0.010 0.000 2.079 475 L HA -0.385 3.945 4.340 -0.016 0.000 0.210 475 L C 2.354 179.217 176.870 -0.012 0.000 1.081 475 L CA 2.650 57.481 54.840 -0.015 0.000 0.752 475 L CB -0.954 41.092 42.059 -0.021 0.000 0.896 475 L HN 0.331 8.422 8.230 -0.010 0.133 0.433 476 Q N -3.359 116.435 119.800 -0.010 0.000 2.124 476 Q HA -0.385 3.950 4.340 -0.009 0.000 0.202 476 Q C 0.981 176.977 176.000 -0.007 0.000 0.977 476 Q CA 2.401 58.199 55.803 -0.008 0.000 0.850 476 Q CB -0.385 28.349 28.738 -0.006 0.000 0.901 476 Q HN -0.535 7.718 8.270 -0.009 0.011 0.429 477 E N -2.198 117.998 120.200 -0.006 0.000 2.118 477 E HA -0.283 4.065 4.350 -0.005 0.000 0.195 477 E C 1.260 177.856 176.600 -0.007 0.000 0.992 477 E CA 1.956 58.353 56.400 -0.005 0.000 0.804 477 E CB -0.175 29.523 29.700 -0.004 0.000 0.741 477 E HN -0.682 7.563 8.360 -0.006 0.112 0.458 478 A N -2.765 120.049 122.820 -0.010 0.000 1.969 478 A HA -0.195 4.444 4.320 -0.012 -0.325 0.218 478 A C 0.256 177.832 177.584 -0.013 0.000 1.169 478 A CA 1.490 53.520 52.037 -0.012 0.000 0.635 478 A CB 0.429 19.421 19.000 -0.014 0.000 0.810 478 A HN -0.576 7.560 8.150 -0.010 0.008 0.445 479 R N -2.558 117.934 120.500 -0.012 0.000 2.643 479 R HA -0.342 3.990 4.340 -0.014 0.000 0.270 479 R C 0.276 176.570 176.300 -0.010 0.000 1.061 479 R CA 1.093 57.185 56.100 -0.012 0.000 1.107 479 R CB 0.472 30.766 30.300 -0.010 0.000 0.999 479 R HN -0.852 7.293 8.270 -0.012 0.118 0.460 480 G N 1.304 110.097 108.800 -0.010 0.000 2.132 480 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.234 480 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.234 480 G C -0.714 174.180 174.900 -0.010 0.000 0.989 480 G CA -0.085 45.011 45.100 -0.008 0.000 0.676 480 G HN 0.305 8.588 8.290 -0.012 0.000 0.522 481 E N -0.414 119.778 120.200 -0.014 0.000 2.207 481 E HA 0.212 4.554 4.350 -0.012 0.000 0.270 481 E C -0.212 176.375 176.600 -0.021 0.000 0.927 481 E CA -1.061 55.330 56.400 -0.015 0.000 0.799 481 E CB 1.642 31.332 29.700 -0.016 0.000 1.172 481 E HN -0.388 7.929 8.360 -0.016 0.034 0.404 482 G N 0.638 109.426 108.800 -0.020 0.000 2.378 482 G HA2 -0.038 3.906 3.960 -0.027 0.000 0.255 482 G HA3 -0.038 3.910 3.960 -0.021 0.000 0.255 482 G C -1.061 173.817 174.900 -0.036 0.000 1.270 482 G CA -0.123 44.962 45.100 -0.026 0.000 0.876 482 G HN 0.134 8.415 8.290 -0.016 0.000 0.521 483 E N 3.833 124.001 120.200 -0.053 0.000 2.199 483 E HA 0.200 4.519 4.350 -0.052 0.000 0.265 483 E C -0.397 176.153 176.600 -0.083 0.000 0.882 483 E CA -0.543 55.818 56.400 -0.066 0.000 0.759 483 E CB 1.975 31.628 29.700 -0.079 0.000 1.148 483 E HN 0.150 8.475 8.360 -0.059 0.000 0.412 484 M N 5.407 124.967 119.600 -0.067 0.000 2.383 484 M HA 0.154 4.591 4.480 -0.073 0.000 0.247 484 M C 1.086 177.341 176.300 -0.075 0.000 1.117 484 M CA 0.094 55.354 55.300 -0.066 0.000 0.995 484 M CB 0.216 32.791 32.600 -0.040 0.000 1.480 484 M HN 0.681 8.939 8.290 -0.054 0.000 0.485 485 S N 2.142 117.791 115.700 -0.086 0.000 2.383 485 S HA -0.284 4.156 4.470 -0.051 0.000 0.229 485 S C 0.674 175.223 174.600 -0.085 0.000 1.030 485 S CA 2.520 60.676 58.200 -0.073 0.000 1.002 485 S CB -0.375 62.781 63.200 -0.073 0.000 0.829 485 S HN 0.203 8.391 8.310 -0.088 0.069 0.467 486 K N -0.467 119.829 120.400 -0.174 0.000 2.103 486 K HA -0.226 4.012 4.320 -0.137 0.000 0.207 486 K C 0.706 177.306 176.600 0.000 0.000 1.048 486 K CA 0.762 56.925 56.287 -0.207 0.000 0.930 486 K CB -0.089 31.981 32.500 -0.715 0.000 0.716 486 K HN -0.067 8.034 8.250 -0.222 0.016 0.444 487 S N -1.410 114.282 115.700 -0.014 0.000 2.962 487 S HA -0.361 4.117 4.470 0.013 0.000 0.632 487 S C -0.093 174.577 174.600 0.115 0.000 3.058 487 S CA 1.488 59.707 58.200 0.030 0.000 3.371 487 S CB 0.224 63.423 63.200 -0.001 0.000 0.324 487 S HN -0.420 7.749 8.310 -0.064 0.102 1.722 488 L N -2.428 118.844 121.223 0.082 0.000 2.294 488 L HA -0.070 4.362 4.340 0.153 0.000 0.203 488 L C 1.317 178.380 176.870 0.321 0.000 1.150 488 L CA 1.957 56.880 54.840 0.138 0.000 0.847 488 L CB -1.289 40.783 42.059 0.022 0.000 1.231 488 L HN 0.226 8.466 8.230 0.017 0.000 0.568 489 W N -3.201 118.145 121.300 0.077 0.000 0.764 489 W HA -0.509 4.174 4.660 0.038 0.000 0.224 489 W C 2.018 178.592 176.519 0.092 0.000 1.033 489 W CA 2.626 60.013 57.345 0.070 0.000 0.992 489 W CB -2.063 27.442 29.460 0.075 0.000 1.776 489 W HN 0.160 8.558 8.180 0.363 0.000 0.507 490 F N 1.399 121.492 119.950 0.238 0.000 2.154 490 F HA -0.438 4.137 4.527 0.080 0.000 0.301 490 F C 1.183 177.028 175.800 0.075 0.000 1.087 490 F CA 3.210 61.278 58.000 0.112 0.000 1.274 490 F CB -0.033 39.026 39.000 0.098 0.000 1.009 490 F HN 0.331 8.908 8.300 0.571 0.066 0.485 491 K N -2.703 117.819 120.400 0.204 0.000 2.218 491 K HA -0.267 4.109 4.320 0.093 0.000 0.205 491 K C 1.052 177.622 176.600 -0.050 0.000 1.046 491 K CA 0.854 57.189 56.287 0.080 0.000 0.933 491 K CB -0.006 32.574 32.500 0.133 0.000 0.728 491 K HN 0.030 8.467 8.250 0.334 0.014 0.454 492 G N 0.000 108.771 108.800 -0.049 0.000 5.446 492 G HA2 0.000 nan 3.960 nan 0.000 0.244 492 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 492 G CA 0.000 45.052 45.100 -0.081 0.000 0.502 492 G HN 0.000 8.132 8.290 0.016 0.168 0.925