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 2kqe_1_A DATA FIRST_RESID 405 DATA SEQUENCE GGVQIVGQDE TDDRPECPYG PSCYRKNPQH KIEYRHNTLP VRNVLDE 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 405 G HA2 0.000 nan 3.960 nan 0.000 0.244 405 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 405 G C 0.000 174.902 174.900 0.003 0.000 0.946 405 G CA 0.000 45.101 45.100 0.002 0.000 0.502 406 G N -0.683 108.119 108.800 0.003 0.000 2.246 406 G HA2 -0.147 3.906 3.960 0.003 0.000 0.196 406 G HA3 -0.147 3.815 3.960 0.003 0.000 0.196 406 G C -1.683 173.219 174.900 0.004 0.000 2.264 406 G CA -0.520 44.582 45.100 0.003 0.000 1.089 406 G HN -0.154 8.138 8.290 0.003 0.000 0.599 407 V N 1.899 121.816 119.914 0.004 0.000 2.611 407 V HA 0.225 4.348 4.120 0.005 0.000 0.286 407 V C -0.540 175.557 176.094 0.006 0.000 1.118 407 V CA 0.252 62.555 62.300 0.005 0.000 1.334 407 V CB 0.536 32.362 31.823 0.005 0.000 1.555 407 V HN 0.111 8.304 8.190 0.004 0.000 0.594 408 Q N 1.322 121.125 119.800 0.006 0.000 2.712 408 Q HA 0.355 4.699 4.340 0.007 0.000 0.267 408 Q C -0.635 175.369 176.000 0.008 0.000 1.062 408 Q CA -0.684 55.123 55.803 0.007 0.000 0.888 408 Q CB 2.065 30.806 28.738 0.006 0.000 1.374 408 Q HN -0.468 7.754 8.270 0.005 0.051 0.498 409 I N 2.973 123.549 120.570 0.009 0.000 3.010 409 I HA 0.187 4.363 4.170 0.011 0.000 0.330 409 I C -0.630 175.492 176.117 0.009 0.000 1.334 409 I CA -0.084 61.222 61.300 0.010 0.000 0.945 409 I CB -0.065 37.942 38.000 0.012 0.000 2.027 409 I HN 0.108 8.323 8.210 0.008 0.000 0.564 410 V N 1.111 121.029 119.914 0.007 0.000 2.135 410 V HA 0.186 4.310 4.120 0.006 0.000 0.287 410 V C -0.175 175.922 176.094 0.006 0.000 1.607 410 V CA -1.164 61.140 62.300 0.006 0.000 1.585 410 V CB -2.411 29.415 31.823 0.005 0.000 1.470 410 V HN -0.184 8.011 8.190 0.007 0.000 0.513 411 G N 5.508 114.312 108.800 0.008 0.000 3.514 411 G HA2 -0.194 3.769 3.960 0.006 0.000 0.197 411 G HA3 -0.194 3.769 3.960 0.006 0.000 0.197 411 G C -0.236 174.670 174.900 0.011 0.000 1.098 411 G CA 0.531 45.635 45.100 0.007 0.000 0.884 411 G HN -0.400 7.837 8.290 0.009 0.059 0.433 412 Q N -1.069 118.738 119.800 0.013 0.000 2.117 412 Q HA -0.450 3.900 4.340 0.018 0.000 0.177 412 Q C -1.118 174.893 176.000 0.018 0.000 2.920 412 Q CA 2.281 58.095 55.803 0.018 0.000 0.193 412 Q CB -1.170 27.582 28.738 0.025 0.000 0.212 412 Q HN 0.188 8.465 8.270 0.011 0.000 0.373 413 D N -1.212 119.199 120.400 0.018 0.000 4.099 413 D HA 0.075 4.723 4.640 0.012 0.000 0.262 413 D C -1.820 174.487 176.300 0.011 0.000 1.445 413 D CA 0.623 54.632 54.000 0.016 0.000 0.779 413 D CB 0.430 41.245 40.800 0.025 0.000 1.348 413 D HN -0.078 8.248 8.370 0.016 0.054 0.803 414 E N -1.463 118.740 120.200 0.006 0.000 2.230 414 E HA -0.342 4.008 4.350 -0.001 0.000 0.206 414 E C -0.442 176.157 176.600 -0.003 0.000 1.309 414 E CA 1.064 57.465 56.400 0.000 0.000 0.697 414 E CB -0.817 28.882 29.700 -0.001 0.000 1.146 414 E HN -0.013 8.351 8.360 0.007 0.000 0.363 415 T N -1.768 112.786 114.554 -0.001 0.000 3.368 415 T HA 0.235 4.577 4.350 -0.014 0.000 0.321 415 T C -1.378 173.315 174.700 -0.012 0.000 1.830 415 T CA -1.519 60.577 62.100 -0.007 0.000 1.494 415 T CB -0.974 67.897 68.868 0.004 0.000 1.045 415 T HN 0.115 8.356 8.240 0.003 0.000 0.729 416 D N 2.028 122.419 120.400 -0.016 0.000 2.301 416 D HA 0.000 4.633 4.640 -0.013 0.000 0.206 416 D C -0.454 175.831 176.300 -0.024 0.000 0.979 416 D CA 1.140 55.130 54.000 -0.017 0.000 0.874 416 D CB 0.845 41.637 40.800 -0.014 0.000 0.968 416 D HN -0.207 8.153 8.370 -0.017 0.000 0.510 417 D N 0.551 120.931 120.400 -0.033 0.000 3.068 417 D HA 0.201 4.818 4.640 -0.039 0.000 0.327 417 D C -1.286 174.976 176.300 -0.063 0.000 1.361 417 D CA -0.316 53.658 54.000 -0.044 0.000 0.877 417 D CB -0.412 40.362 40.800 -0.043 0.000 1.088 417 D HN 0.094 8.444 8.370 -0.033 0.000 0.489 418 R N -0.155 120.309 120.500 -0.060 0.000 2.670 418 R HA 0.389 4.655 4.340 -0.123 0.000 0.289 418 R C -1.905 174.356 176.300 -0.066 0.000 0.965 418 R CA -3.173 52.876 56.100 -0.085 0.000 0.899 418 R CB 1.095 31.352 30.300 -0.071 0.000 1.173 418 R HN -0.214 7.978 8.270 -0.044 0.051 0.456 419 P HA 0.014 4.423 4.420 -0.019 0.000 0.200 419 P C -1.823 175.491 177.300 0.023 0.000 1.198 419 P CA 0.609 63.700 63.100 -0.014 0.000 0.892 419 P CB 1.018 32.719 31.700 0.001 0.000 0.724 420 E N -6.867 113.394 120.200 0.102 0.000 3.311 420 E HA -0.075 4.374 4.350 -0.044 -0.126 0.384 420 E C -1.573 175.007 176.600 -0.034 0.000 0.981 420 E CA -0.626 55.781 56.400 0.011 0.000 0.754 420 E CB -0.939 28.757 29.700 -0.006 0.000 1.369 420 E HN -0.566 7.958 8.360 0.274 0.000 0.448 421 C N 5.715 124.905 119.300 -0.183 0.000 2.611 421 C HA -0.003 4.117 4.460 -0.568 0.000 0.416 421 C C 0.098 174.933 174.990 -0.259 0.000 1.366 421 C CA -1.853 56.960 59.018 -0.341 0.000 1.761 421 C CB 0.341 27.803 27.740 -0.462 0.000 2.619 421 C HN 0.566 8.584 8.230 -0.273 0.048 0.606 422 P HA -0.127 4.172 4.420 -0.201 0.000 0.217 422 P C 0.288 177.478 177.300 -0.184 0.000 1.151 422 P CA 1.538 64.444 63.100 -0.323 0.000 0.828 422 P CB 0.433 31.843 31.700 -0.484 0.000 0.788 423 Y N -1.186 119.127 120.300 0.021 0.000 2.128 423 Y HA -0.348 4.237 4.550 0.057 0.000 0.284 423 Y C 1.416 177.384 175.900 0.113 0.000 1.154 423 Y CA 2.099 60.249 58.100 0.083 0.000 1.149 423 Y CB -0.140 38.400 38.460 0.133 0.000 0.976 423 Y HN -0.768 7.177 8.280 -0.558 0.000 0.505 424 G N -2.872 106.125 108.800 0.329 0.000 2.496 424 G HA2 -0.338 3.742 3.960 0.200 0.000 0.243 424 G HA3 -0.338 3.723 3.960 0.169 0.000 0.243 424 G C -1.866 173.219 174.900 0.309 0.000 1.176 424 G CA -0.263 44.990 45.100 0.254 0.000 0.940 424 G HN -0.202 8.296 8.290 0.347 0.000 0.573 425 P HA -0.169 4.325 4.420 0.124 0.000 0.219 425 P C 0.385 177.746 177.300 0.102 0.000 1.150 425 P CA 1.401 64.577 63.100 0.127 0.000 0.814 425 P CB 0.141 31.894 31.700 0.087 0.000 0.787 426 S N -0.195 115.575 115.700 0.117 0.000 3.324 426 S HA 0.042 4.545 4.470 0.056 0.000 0.229 426 S C -1.196 173.458 174.600 0.089 0.000 1.417 426 S CA -1.331 56.920 58.200 0.085 0.000 1.211 426 S CB -0.704 62.543 63.200 0.077 0.000 1.157 426 S HN 0.093 8.484 8.310 0.136 0.000 0.491 427 C N 3.638 122.991 119.300 0.089 0.000 2.227 427 C HA 0.028 4.474 4.460 -0.023 0.000 0.333 427 C C 0.109 175.055 174.990 -0.074 0.000 1.145 427 C CA -0.648 58.394 59.018 0.041 0.000 1.643 427 C CB -2.210 25.632 27.740 0.170 0.000 2.185 427 C HN -0.391 7.801 8.230 0.077 0.084 0.497 428 Y N 8.310 128.468 120.300 -0.236 0.000 2.578 428 Y HA -0.053 4.422 4.550 -0.125 0.000 0.297 428 Y C -1.082 174.714 175.900 -0.172 0.000 1.176 428 Y CA -0.437 57.553 58.100 -0.183 0.000 1.315 428 Y CB -0.071 38.272 38.460 -0.194 0.000 1.031 428 Y HN 0.059 8.295 8.280 -0.073 0.000 0.524 429 R N 0.049 120.071 120.500 -0.796 0.000 2.428 429 R HA 0.125 3.894 4.340 -0.951 0.000 0.294 429 R C -0.643 175.469 176.300 -0.313 0.000 1.000 429 R CA -0.417 55.237 56.100 -0.743 0.000 0.960 429 R CB 1.030 30.911 30.300 -0.698 0.000 1.076 429 R HN -0.729 7.139 8.270 -0.560 0.066 0.475 430 K N 3.481 123.750 120.400 -0.219 0.000 2.753 430 K HA 0.209 4.526 4.320 -0.005 0.000 0.185 430 K C -1.629 174.960 176.600 -0.018 0.000 1.071 430 K CA -0.619 55.628 56.287 -0.067 0.000 0.999 430 K CB 0.176 32.632 32.500 -0.072 0.000 1.244 430 K HN 0.242 8.330 8.250 -0.270 0.000 0.594 431 N N 3.162 121.892 118.700 0.050 0.000 2.485 431 N HA 0.470 5.224 4.740 0.024 0.000 0.280 431 N C -1.089 174.478 175.510 0.095 0.000 1.205 431 N CA -2.835 50.254 53.050 0.065 0.000 0.959 431 N CB 0.739 39.278 38.487 0.085 0.000 1.206 431 N HN -0.200 8.251 8.380 0.120 0.000 0.545 432 P HA -0.082 4.367 4.420 0.047 0.000 0.214 432 P C 0.881 178.221 177.300 0.067 0.000 1.162 432 P CA 2.465 65.598 63.100 0.054 0.000 0.871 432 P CB 0.436 32.156 31.700 0.034 0.000 0.783 433 Q N -3.590 116.257 119.800 0.078 0.000 2.378 433 Q HA -0.158 4.204 4.340 0.036 0.000 0.205 433 Q C 1.957 178.028 176.000 0.118 0.000 0.954 433 Q CA 2.379 58.224 55.803 0.071 0.000 0.901 433 Q CB -1.518 27.258 28.738 0.063 0.000 0.981 433 Q HN 0.410 8.726 8.270 0.077 0.000 0.483 434 H N 0.247 119.379 119.070 0.103 0.000 2.428 434 H HA -0.147 4.566 4.556 0.263 0.000 0.296 434 H C 1.751 177.212 175.328 0.222 0.000 1.062 434 H CA 3.341 59.506 56.048 0.196 0.000 1.350 434 H CB -0.143 29.725 29.762 0.177 0.000 1.403 434 H HN 0.252 8.645 8.280 0.250 0.037 0.533 435 K N -2.710 117.725 120.400 0.060 0.000 2.296 435 K HA -0.169 4.202 4.320 0.085 0.000 0.200 435 K C 1.133 177.728 176.600 -0.007 0.000 1.048 435 K CA 2.319 58.631 56.287 0.042 0.000 0.966 435 K CB -0.373 32.166 32.500 0.065 0.000 0.754 435 K HN -0.600 7.725 8.250 0.126 0.000 0.466 436 I N -2.109 118.445 120.570 -0.026 0.000 3.081 436 I HA -0.141 4.000 4.170 -0.049 0.000 0.274 436 I C -0.169 175.867 176.117 -0.135 0.000 1.178 436 I CA 1.150 62.415 61.300 -0.058 0.000 1.460 436 I CB 0.094 38.072 38.000 -0.036 0.000 1.137 436 I HN -0.801 7.266 8.210 -0.002 0.142 0.443 437 E N -1.736 118.354 120.200 -0.184 0.000 2.072 437 E HA -0.244 3.876 4.350 -0.383 0.000 0.190 437 E C 0.432 176.607 176.600 -0.708 0.000 0.982 437 E CA 1.976 58.111 56.400 -0.442 0.000 0.803 437 E CB 1.291 30.731 29.700 -0.433 0.000 0.755 437 E HN -0.155 8.040 8.360 -0.105 0.102 0.453 438 Y N -3.453 116.712 120.300 -0.224 0.000 2.630 438 Y HA 0.134 4.566 4.550 -0.196 0.000 0.337 438 Y C -2.317 173.381 175.900 -0.337 0.000 1.051 438 Y CA -1.528 56.404 58.100 -0.281 0.000 1.121 438 Y CB 3.086 41.333 38.460 -0.355 0.000 1.299 438 Y HN -0.788 7.380 8.280 -0.187 0.000 0.498 439 R N -3.695 116.703 120.500 -0.171 0.000 2.803 439 R HA 0.350 4.634 4.340 -0.094 0.000 0.276 439 R C -0.058 176.005 176.300 -0.395 0.000 0.978 439 R CA -1.776 54.211 56.100 -0.188 0.000 0.939 439 R CB 2.571 32.832 30.300 -0.064 0.000 1.179 439 R HN 0.013 8.280 8.270 -0.091 -0.051 0.472 440 H N -0.145 118.945 119.070 0.033 0.000 2.740 440 H HA 0.123 4.716 4.556 0.062 0.000 0.265 440 H C -1.147 174.206 175.328 0.040 0.000 0.978 440 H CA 0.681 56.760 56.048 0.051 0.000 1.198 440 H CB 1.282 31.082 29.762 0.064 0.000 1.467 440 H HN 0.426 8.810 8.280 0.173 0.000 0.511 441 N N -1.158 117.605 118.700 0.106 0.000 2.399 441 N HA 0.069 4.851 4.740 0.070 0.000 0.284 441 N C -0.325 175.207 175.510 0.036 0.000 1.025 441 N CA -0.634 52.458 53.050 0.070 0.000 0.885 441 N CB 1.177 39.707 38.487 0.072 0.000 1.339 441 N HN -0.422 8.015 8.380 0.094 0.000 0.487 442 T N 2.968 117.538 114.554 0.026 0.000 3.218 442 T HA 0.179 4.535 4.350 0.010 0.000 0.236 442 T C -0.850 173.859 174.700 0.014 0.000 1.005 442 T CA -0.314 61.794 62.100 0.014 0.000 1.055 442 T CB -0.453 68.420 68.868 0.009 0.000 1.136 442 T HN 0.217 8.475 8.240 0.030 0.000 0.577 443 L N 4.904 126.137 121.223 0.017 0.000 2.399 443 L HA 0.261 4.610 4.340 0.014 0.000 0.266 443 L C -1.786 175.090 176.870 0.010 0.000 1.114 443 L CA -2.743 52.105 54.840 0.014 0.000 0.804 443 L CB 0.120 42.190 42.059 0.017 0.000 1.146 443 L HN -0.393 7.783 8.230 0.021 0.067 0.451 444 P HA 0.107 4.530 4.420 0.004 0.000 0.276 444 P C -1.785 175.519 177.300 0.006 0.000 1.253 444 P CA 0.094 63.197 63.100 0.006 0.000 0.766 444 P CB 0.356 32.059 31.700 0.005 0.000 0.845 445 V N 4.144 124.061 119.914 0.004 0.000 2.724 445 V HA 0.239 4.361 4.120 0.005 0.000 0.341 445 V C -0.529 175.566 176.094 0.002 0.000 1.254 445 V CA -0.702 61.600 62.300 0.004 0.000 1.261 445 V CB 0.906 32.732 31.823 0.005 0.000 1.445 445 V HN 0.179 8.371 8.190 0.003 0.000 0.652 446 R N -0.182 120.319 120.500 0.001 0.000 2.305 446 R HA 0.008 4.348 4.340 0.000 0.000 0.040 446 R C -0.607 175.693 176.300 0.000 0.000 0.818 446 R CA 0.153 56.253 56.100 0.000 0.000 3.145 446 R CB -0.130 30.169 30.300 -0.001 0.000 1.118 446 R HN -0.213 8.058 8.270 0.002 0.000 0.538 447 N N 3.030 121.730 118.700 0.000 0.000 2.955 447 N HA 0.156 4.896 4.740 -0.000 0.000 0.242 447 N C -1.290 174.220 175.510 0.001 0.000 1.123 447 N CA 0.157 53.207 53.050 0.000 0.000 0.949 447 N CB 0.211 38.698 38.487 -0.000 0.000 1.214 447 N HN 0.163 8.544 8.380 0.000 0.000 0.504 448 V N 4.619 124.533 119.914 0.001 0.000 2.838 448 V HA 0.234 4.355 4.120 0.002 0.000 0.363 448 V C 0.115 176.210 176.094 0.002 0.000 1.324 448 V CA 0.471 62.772 62.300 0.002 0.000 1.220 448 V CB 0.756 32.581 31.823 0.003 0.000 1.328 448 V HN 0.222 8.413 8.190 0.001 0.000 0.595 449 L N -1.363 119.860 121.223 0.001 0.000 1.264 449 L HA 0.020 4.360 4.340 0.001 0.000 0.095 449 L C -1.022 175.848 176.870 0.001 0.000 1.410 449 L CA 0.550 55.391 54.840 0.001 0.000 1.187 449 L CB 0.969 43.029 42.059 0.001 0.000 2.452 449 L HN -0.572 7.658 8.230 0.001 0.000 0.464 450 D N -0.054 120.346 120.400 0.000 0.000 4.288 450 D HA -0.192 4.448 4.640 -0.000 0.000 0.234 450 D C -1.231 175.069 176.300 -0.000 0.000 1.054 450 D CA 1.418 55.417 54.000 -0.000 0.000 1.227 450 D CB 0.246 41.046 40.800 -0.000 0.000 0.788 450 D HN -0.048 8.323 8.370 0.000 0.000 0.393 451 E N 0.000 120.200 120.200 -0.000 0.000 0.000 451 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 451 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 451 E CB 0.000 29.700 29.700 0.000 0.000 0.000 451 E HN 0.000 8.360 8.360 -0.000 0.000 0.000