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 2kqc_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 3.960 3.960 0.000 0.000 0.244 405 G C 0.000 174.900 174.900 0.000 0.000 0.946 405 G CA 0.000 45.100 45.100 0.000 0.000 0.502 406 G N 1.318 110.118 108.800 0.000 0.000 2.308 406 G HA2 -0.170 3.790 3.960 0.000 0.000 0.182 406 G HA3 -0.170 3.790 3.960 0.000 0.000 0.182 406 G C -1.110 173.790 174.900 0.001 0.000 1.488 406 G CA -0.506 44.594 45.100 0.000 0.000 1.144 406 G HN -0.139 8.151 8.290 0.001 0.000 0.608 407 V N 2.620 122.535 119.914 0.001 0.000 2.776 407 V HA 0.262 4.383 4.120 0.001 0.000 0.332 407 V C -0.686 175.409 176.094 0.002 0.000 1.201 407 V CA 0.484 62.785 62.300 0.001 0.000 1.401 407 V CB 0.081 31.905 31.823 0.001 0.000 1.552 407 V HN 0.205 8.395 8.190 0.001 0.000 0.605 408 Q N 0.130 119.931 119.800 0.001 0.000 2.943 408 Q HA 0.383 4.724 4.340 0.002 0.000 0.328 408 Q C -1.029 174.971 176.000 0.002 0.000 0.934 408 Q CA -0.601 55.203 55.803 0.002 0.000 0.782 408 Q CB 3.203 31.942 28.738 0.001 0.000 1.470 408 Q HN -0.606 7.609 8.270 0.001 0.056 0.503 409 I N 1.330 121.901 120.570 0.002 0.000 3.137 409 I HA 0.216 4.387 4.170 0.001 0.000 0.343 409 I C -0.652 175.465 176.117 0.001 0.000 1.394 409 I CA -0.148 61.153 61.300 0.002 0.000 0.952 409 I CB 0.201 38.203 38.000 0.003 0.000 1.921 409 I HN 0.037 8.248 8.210 0.002 0.000 0.530 410 V N 5.167 125.082 119.914 0.000 0.000 2.192 410 V HA 0.130 4.250 4.120 -0.000 0.000 0.264 410 V C -0.098 175.996 176.094 -0.001 0.000 1.155 410 V CA -1.074 61.225 62.300 -0.000 0.000 1.005 410 V CB -1.378 30.445 31.823 -0.000 0.000 1.201 410 V HN -0.209 7.925 8.190 0.000 0.056 0.468 411 G N 6.317 115.116 108.800 -0.001 0.000 2.919 411 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.225 411 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.225 411 G C 0.157 175.056 174.900 -0.003 0.000 1.117 411 G CA -0.393 44.706 45.100 -0.003 0.000 1.033 411 G HN 0.121 8.410 8.290 -0.001 0.000 0.532 412 Q N -0.341 119.458 119.800 -0.003 0.000 1.990 412 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 412 Q C 0.490 176.487 176.000 -0.004 0.000 0.980 412 Q CA 1.516 57.317 55.803 -0.002 0.000 0.832 412 Q CB 0.654 29.391 28.738 -0.002 0.000 0.897 412 Q HN 0.197 8.466 8.270 -0.002 0.000 0.427 413 D N -4.923 115.473 120.400 -0.006 0.000 3.719 413 D HA 0.127 4.763 4.640 -0.007 0.000 0.292 413 D C -1.787 174.507 176.300 -0.011 0.000 1.511 413 D CA 0.562 54.557 54.000 -0.008 0.000 0.760 413 D CB 0.749 41.544 40.800 -0.008 0.000 1.333 413 D HN -0.114 8.252 8.370 -0.006 0.000 0.684 414 E N -3.072 117.122 120.200 -0.010 0.000 2.297 414 E HA -0.263 4.080 4.350 -0.011 0.000 0.228 414 E C -1.264 175.326 176.600 -0.017 0.000 1.213 414 E CA 0.970 57.362 56.400 -0.013 0.000 0.712 414 E CB -1.023 28.669 29.700 -0.013 0.000 1.202 414 E HN 0.100 8.455 8.360 -0.008 0.000 0.376 415 T N -3.749 110.795 114.554 -0.016 0.000 3.427 415 T HA 0.208 4.541 4.350 -0.027 0.000 0.306 415 T C -1.620 173.070 174.700 -0.016 0.000 1.733 415 T CA -0.851 61.237 62.100 -0.020 0.000 1.599 415 T CB 0.125 68.981 68.868 -0.019 0.000 0.964 415 T HN -0.354 7.879 8.240 -0.012 0.000 0.701 416 D N 0.801 121.191 120.400 -0.016 0.000 2.563 416 D HA 0.199 4.834 4.640 -0.009 0.000 0.237 416 D C -0.744 175.548 176.300 -0.013 0.000 1.282 416 D CA -0.070 53.923 54.000 -0.011 0.000 0.816 416 D CB 0.994 41.790 40.800 -0.008 0.000 1.066 416 D HN -0.185 8.175 8.370 -0.017 0.000 0.501 417 D N -0.820 119.568 120.400 -0.020 0.000 2.804 417 D HA 0.245 4.877 4.640 -0.015 0.000 0.308 417 D C -0.610 175.674 176.300 -0.027 0.000 1.371 417 D CA -0.165 53.823 54.000 -0.020 0.000 0.823 417 D CB 0.192 40.979 40.800 -0.021 0.000 1.126 417 D HN 0.184 8.539 8.370 -0.025 0.000 0.467 418 R N 0.138 120.620 120.500 -0.031 0.000 2.756 418 R HA -0.076 4.224 4.340 -0.067 0.000 0.264 418 R C -0.791 175.501 176.300 -0.013 0.000 1.026 418 R CA -0.042 56.033 56.100 -0.041 0.000 1.121 418 R CB 0.186 30.461 30.300 -0.042 0.000 0.999 418 R HN -0.215 8.040 8.270 -0.026 0.000 0.449 419 P HA 0.036 4.470 4.420 0.023 0.000 0.209 419 P C -1.857 175.472 177.300 0.048 0.000 1.185 419 P CA 0.747 63.879 63.100 0.052 0.000 0.902 419 P CB 1.045 32.812 31.700 0.112 0.000 0.750 420 E N -7.236 113.023 120.200 0.099 0.000 3.843 420 E HA -0.053 4.251 4.350 -0.077 0.000 0.391 420 E C -2.085 174.406 176.600 -0.182 0.000 1.038 420 E CA -0.776 55.597 56.400 -0.045 0.000 0.745 420 E CB -0.754 28.910 29.700 -0.060 0.000 1.301 420 E HN -0.517 8.021 8.360 0.297 0.000 0.504 421 C N 5.577 124.702 119.300 -0.292 0.000 2.634 421 C HA 0.027 4.051 4.460 -0.727 0.000 0.417 421 C C -0.609 174.155 174.990 -0.377 0.000 1.334 421 C CA -1.174 57.578 59.018 -0.444 0.000 1.829 421 C CB -0.249 27.204 27.740 -0.478 0.000 2.665 421 C HN 0.314 8.346 8.230 -0.330 0.000 0.614 422 P HA -0.176 4.064 4.420 -0.300 0.000 0.215 422 P C 0.423 177.571 177.300 -0.253 0.000 1.157 422 P CA 1.655 64.508 63.100 -0.412 0.000 0.859 422 P CB 0.244 31.609 31.700 -0.558 0.000 0.786 423 Y N -2.244 118.024 120.300 -0.053 0.000 2.040 423 Y HA -0.443 4.101 4.550 -0.010 0.000 0.275 423 Y C 1.855 177.785 175.900 0.050 0.000 1.171 423 Y CA 1.931 60.036 58.100 0.008 0.000 1.123 423 Y CB -0.521 37.958 38.460 0.032 0.000 0.963 423 Y HN -0.500 7.271 8.280 -0.847 0.000 0.493 424 G N -2.884 106.071 108.800 0.258 0.000 2.543 424 G HA2 -0.395 3.659 3.960 0.157 0.000 0.286 424 G HA3 -0.395 3.630 3.960 0.109 0.000 0.286 424 G C -1.745 173.295 174.900 0.233 0.000 1.153 424 G CA 0.424 45.636 45.100 0.188 0.000 0.968 424 G HN -0.658 7.804 8.290 0.288 0.000 0.544 425 P HA -0.133 4.359 4.420 0.121 0.000 0.221 425 P C -0.041 177.338 177.300 0.131 0.000 1.150 425 P CA 1.064 64.239 63.100 0.125 0.000 0.800 425 P CB 0.081 31.834 31.700 0.088 0.000 0.787 426 S N 0.179 115.973 115.700 0.157 0.000 2.945 426 S HA 0.089 4.648 4.470 0.148 0.000 0.227 426 S C -1.541 173.140 174.600 0.135 0.000 1.353 426 S CA -0.599 57.699 58.200 0.162 0.000 1.236 426 S CB -0.692 62.607 63.200 0.165 0.000 1.069 426 S HN -0.423 7.965 8.310 0.169 0.024 0.509 427 C N 2.730 122.094 119.300 0.106 0.000 2.251 427 C HA 0.064 4.243 4.460 -0.468 0.000 0.323 427 C C -0.545 174.357 174.990 -0.146 0.000 1.241 427 C CA -0.500 58.463 59.018 -0.092 0.000 1.601 427 C CB -1.487 26.399 27.740 0.244 0.000 2.251 427 C HN -0.640 7.600 8.230 0.136 0.072 0.488 428 Y N 6.097 126.261 120.300 -0.227 0.000 2.734 428 Y HA 0.250 4.733 4.550 -0.112 0.000 0.278 428 Y C -0.929 174.872 175.900 -0.166 0.000 1.108 428 Y CA -2.422 55.584 58.100 -0.157 0.000 1.211 428 Y CB -0.994 37.385 38.460 -0.136 0.000 1.182 428 Y HN 0.049 7.564 8.280 -1.275 0.000 0.547 429 R N 1.711 121.997 120.500 -0.357 0.000 2.604 429 R HA 0.280 4.526 4.340 -0.156 0.000 0.287 429 R C -0.874 175.380 176.300 -0.076 0.000 0.970 429 R CA -0.741 55.210 56.100 -0.248 0.000 0.946 429 R CB 1.750 31.788 30.300 -0.438 0.000 1.127 429 R HN -0.575 7.396 8.270 -0.398 0.059 0.473 430 K N 2.281 122.666 120.400 -0.025 0.000 2.562 430 K HA 0.200 4.543 4.320 0.039 0.000 0.206 430 K C -1.343 175.281 176.600 0.040 0.000 1.033 430 K CA -0.714 55.586 56.287 0.022 0.000 1.029 430 K CB -0.402 32.109 32.500 0.018 0.000 1.393 430 K HN 0.257 8.489 8.250 -0.031 0.000 0.539 431 N N 2.460 121.212 118.700 0.086 0.000 2.384 431 N HA 0.456 5.231 4.740 0.059 0.000 0.301 431 N C -1.106 174.471 175.510 0.112 0.000 1.133 431 N CA -2.888 50.219 53.050 0.095 0.000 0.853 431 N CB 1.950 40.509 38.487 0.119 0.000 1.241 431 N HN -0.112 8.351 8.380 0.139 0.000 0.502 432 P HA -0.081 4.370 4.420 0.053 0.000 0.217 432 P C 0.683 178.021 177.300 0.062 0.000 1.154 432 P CA 2.451 65.586 63.100 0.058 0.000 0.841 432 P CB 0.393 32.115 31.700 0.038 0.000 0.788 433 Q N -3.623 116.219 119.800 0.070 0.000 2.331 433 Q HA -0.145 4.205 4.340 0.017 0.000 0.203 433 Q C 1.914 177.962 176.000 0.080 0.000 0.944 433 Q CA 2.270 58.101 55.803 0.048 0.000 0.892 433 Q CB -1.419 27.339 28.738 0.034 0.000 0.983 433 Q HN 0.349 8.663 8.270 0.074 0.000 0.482 434 H N 1.297 120.402 119.070 0.059 0.000 2.293 434 H HA -0.249 4.388 4.556 0.136 0.000 0.300 434 H C 2.060 177.476 175.328 0.148 0.000 1.082 434 H CA 3.735 59.862 56.048 0.132 0.000 1.308 434 H CB -0.115 29.752 29.762 0.176 0.000 1.375 434 H HN -0.021 8.375 8.280 0.243 0.030 0.495 435 K N -2.523 117.926 120.400 0.081 0.000 2.286 435 K HA -0.295 4.061 4.320 0.060 0.000 0.203 435 K C 1.344 177.935 176.600 -0.015 0.000 1.045 435 K CA 3.432 59.740 56.287 0.034 0.000 0.935 435 K CB -0.363 32.171 32.500 0.057 0.000 0.737 435 K HN -0.637 7.724 8.250 0.185 0.000 0.460 436 I N -5.427 115.122 120.570 -0.036 0.000 3.645 436 I HA -0.033 4.108 4.170 -0.048 0.000 0.300 436 I C 0.007 176.043 176.117 -0.136 0.000 1.260 436 I CA 1.175 62.438 61.300 -0.062 0.000 1.365 436 I CB 0.014 37.989 38.000 -0.040 0.000 1.077 436 I HN -0.852 7.198 8.210 -0.014 0.152 0.439 437 E N -0.806 119.266 120.200 -0.214 0.000 2.127 437 E HA -0.079 4.052 4.350 -0.365 0.000 0.191 437 E C 0.306 176.543 176.600 -0.605 0.000 0.964 437 E CA 1.348 57.480 56.400 -0.447 0.000 0.832 437 E CB 1.837 31.208 29.700 -0.548 0.000 0.790 437 E HN -0.148 8.002 8.360 -0.165 0.111 0.465 438 Y N -1.480 118.683 120.300 -0.228 0.000 2.376 438 Y HA 0.106 4.526 4.550 -0.216 0.000 0.340 438 Y C -1.592 174.059 175.900 -0.415 0.000 0.965 438 Y CA -0.969 56.944 58.100 -0.311 0.000 1.078 438 Y CB 2.077 40.328 38.460 -0.348 0.000 1.193 438 Y HN -0.270 7.822 8.280 -0.313 0.000 0.452 439 R N 0.836 121.241 120.500 -0.159 0.000 2.517 439 R HA 0.056 4.383 4.340 -0.022 0.000 0.250 439 R C -0.864 175.124 176.300 -0.520 0.000 1.213 439 R CA -0.906 55.094 56.100 -0.166 0.000 1.146 439 R CB 1.290 31.562 30.300 -0.047 0.000 1.279 439 R HN 0.173 8.409 8.270 -0.056 0.000 0.597 440 H N -3.642 115.440 119.070 0.020 0.000 2.750 440 H HA 0.239 4.823 4.556 0.047 0.000 0.239 440 H C -1.681 173.666 175.328 0.031 0.000 1.210 440 H CA -0.597 55.475 56.048 0.039 0.000 0.936 440 H CB 0.112 29.907 29.762 0.054 0.000 2.074 440 H HN 0.410 8.765 8.280 0.125 0.000 0.622 441 N N -1.810 116.929 118.700 0.065 0.000 3.505 441 N HA 0.016 4.786 4.740 0.050 0.000 0.349 441 N C -2.078 173.446 175.510 0.023 0.000 1.491 441 N CA -0.137 52.943 53.050 0.051 0.000 0.859 441 N CB 0.688 39.215 38.487 0.066 0.000 2.068 441 N HN -0.636 7.756 8.380 0.019 0.000 0.500 442 T N -4.376 110.190 114.554 0.021 0.000 4.076 442 T HA 0.284 4.639 4.350 0.008 0.000 0.222 442 T C -1.242 173.466 174.700 0.012 0.000 1.008 442 T CA -0.275 61.832 62.100 0.012 0.000 1.486 442 T CB 0.279 69.151 68.868 0.007 0.000 0.828 442 T HN -0.132 8.124 8.240 0.026 0.000 0.625 443 L N 3.280 124.512 121.223 0.016 0.000 2.371 443 L HA 0.475 4.821 4.340 0.011 0.000 0.262 443 L C -2.311 174.566 176.870 0.012 0.000 1.006 443 L CA -2.701 52.147 54.840 0.013 0.000 0.818 443 L CB 1.419 43.489 42.059 0.017 0.000 1.354 443 L HN -0.442 8.050 8.230 0.019 -0.250 0.415 444 P HA 0.140 4.564 4.420 0.006 0.000 0.274 444 P C -1.069 176.236 177.300 0.008 0.000 1.246 444 P CA -0.917 62.187 63.100 0.007 0.000 0.795 444 P CB 0.643 32.346 31.700 0.005 0.000 1.006 445 V N 0.546 120.464 119.914 0.007 0.000 2.727 445 V HA 0.193 4.318 4.120 0.009 0.000 0.336 445 V C -0.432 175.665 176.094 0.006 0.000 1.228 445 V CA 0.089 62.394 62.300 0.008 0.000 1.270 445 V CB 0.059 31.887 31.823 0.009 0.000 1.486 445 V HN 0.053 8.246 8.190 0.005 0.000 0.638 446 R N -0.530 119.973 120.500 0.005 0.000 1.913 446 R HA -0.050 4.292 4.340 0.004 0.000 0.032 446 R C -0.572 175.730 176.300 0.003 0.000 0.820 446 R CA -0.025 56.077 56.100 0.004 0.000 3.383 446 R CB 0.630 30.931 30.300 0.002 0.000 0.903 446 R HN 0.018 8.291 8.270 0.005 0.000 0.563 447 N N 2.731 121.433 118.700 0.003 0.000 2.801 447 N HA 0.086 4.827 4.740 0.002 0.000 0.235 447 N C -1.398 174.114 175.510 0.003 0.000 1.069 447 N CA -0.036 53.016 53.050 0.003 0.000 0.946 447 N CB 0.181 38.669 38.487 0.002 0.000 1.212 447 N HN 0.113 8.495 8.380 0.003 0.000 0.509 448 V N 5.437 125.353 119.914 0.004 0.000 2.841 448 V HA 0.216 4.338 4.120 0.004 0.000 0.363 448 V C -0.242 175.854 176.094 0.004 0.000 1.330 448 V CA 0.476 62.778 62.300 0.004 0.000 1.207 448 V CB 0.910 32.736 31.823 0.005 0.000 1.318 448 V HN 0.189 8.381 8.190 0.004 0.000 0.603 449 L N -1.444 119.780 121.223 0.003 0.000 1.326 449 L HA 0.002 4.344 4.340 0.003 0.000 0.115 449 L C -0.927 175.944 176.870 0.002 0.000 1.379 449 L CA 0.484 55.325 54.840 0.003 0.000 1.199 449 L CB 1.061 43.122 42.059 0.003 0.000 2.485 449 L HN -0.529 7.703 8.230 0.003 0.000 0.472 450 D N 0.152 120.553 120.400 0.002 0.000 4.288 450 D HA -0.205 4.436 4.640 0.002 0.000 0.234 450 D C -0.934 175.367 176.300 0.002 0.000 1.054 450 D CA 1.610 55.611 54.000 0.002 0.000 1.227 450 D CB -0.177 40.624 40.800 0.002 0.000 0.788 450 D HN -0.122 8.250 8.370 0.002 0.000 0.393 451 E N 0.000 120.201 120.200 0.001 0.000 0.000 451 E HA 0.000 4.351 4.350 0.001 0.000 0.000 451 E CA 0.000 56.401 56.400 0.001 0.000 0.000 451 E CB 0.000 29.701 29.700 0.002 0.000 0.000 451 E HN 0.000 8.361 8.360 0.001 0.000 0.000