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 1q68_1_A DATA FIRST_RESID 396 DATA SEQUENCE RCRHRRRQAE RLSQIKRLLS EKKTCQCPHR FQKTCSPI 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 396 R HA 0.000 4.348 4.340 0.013 0.000 0.208 396 R C 0.000 176.310 176.300 0.016 0.000 0.893 396 R CA 0.000 56.108 56.100 0.013 0.000 0.921 396 R CB 0.000 30.305 30.300 0.009 0.000 0.687 397 C N 1.801 121.115 119.300 0.022 0.000 3.630 397 C HA -0.170 4.314 4.460 0.039 0.000 0.297 397 C C -0.026 174.984 174.990 0.034 0.000 1.219 397 C CA 0.108 59.143 59.018 0.029 0.000 2.284 397 C CB 0.312 28.063 27.740 0.019 0.000 1.430 397 C HN 0.549 8.793 8.230 0.022 0.000 0.573 398 R N 0.155 120.685 120.500 0.050 0.000 2.075 398 R HA -0.177 4.183 4.340 0.033 0.000 0.226 398 R C 0.603 176.949 176.300 0.078 0.000 1.114 398 R CA 1.457 57.590 56.100 0.055 0.000 0.972 398 R CB 0.108 30.444 30.300 0.060 0.000 0.869 398 R HN -0.115 8.187 8.270 0.054 0.000 0.437 399 H N 0.588 119.658 119.070 0.000 0.000 2.923 399 H HA 0.127 4.683 4.556 0.000 0.000 0.251 399 H C -0.822 174.506 175.328 0.000 0.000 1.741 399 H CA -0.019 56.029 56.048 0.000 0.000 1.387 399 H CB -0.932 28.830 29.762 0.000 0.000 1.740 399 H HN -0.037 8.349 8.280 0.178 0.000 0.544 400 R N 4.002 124.433 120.500 -0.114 0.000 2.539 400 R HA 0.176 4.470 4.340 -0.077 0.000 0.295 400 R C -0.794 175.439 176.300 -0.111 0.000 1.138 400 R CA -0.420 55.629 56.100 -0.085 0.000 0.936 400 R CB 1.684 31.969 30.300 -0.025 0.000 1.182 400 R HN -0.395 7.770 8.270 -0.121 0.033 0.459 401 R N 5.713 126.138 120.500 -0.126 0.000 2.459 401 R HA -0.093 4.181 4.340 -0.108 0.000 0.301 401 R C 0.327 176.594 176.300 -0.056 0.000 1.286 401 R CA 0.600 56.642 56.100 -0.098 0.000 1.046 401 R CB -0.709 29.536 30.300 -0.092 0.000 1.071 401 R HN 0.479 8.671 8.270 -0.130 0.000 0.512 402 R N 2.977 123.449 120.500 -0.047 0.000 2.060 402 R HA -0.093 4.232 4.340 -0.026 0.000 0.225 402 R C 0.089 176.374 176.300 -0.025 0.000 1.155 402 R CA 1.058 57.140 56.100 -0.030 0.000 0.930 402 R CB 0.448 30.733 30.300 -0.024 0.000 0.829 402 R HN -0.168 8.070 8.270 -0.054 0.000 0.433 403 Q N -0.163 119.622 119.800 -0.025 0.000 2.300 403 Q HA -0.074 4.256 4.340 -0.016 0.000 0.280 403 Q C -0.770 175.218 176.000 -0.021 0.000 1.033 403 Q CA 0.030 55.821 55.803 -0.020 0.000 0.903 403 Q CB 0.340 29.067 28.738 -0.018 0.000 1.195 403 Q HN -0.005 8.248 8.270 -0.027 0.000 0.386 404 A N 4.674 127.485 122.820 -0.016 0.000 2.540 404 A HA -0.041 4.270 4.320 -0.016 0.000 0.239 404 A C 0.470 178.045 177.584 -0.015 0.000 1.061 404 A CA 0.456 52.484 52.037 -0.015 0.000 0.758 404 A CB 0.603 19.597 19.000 -0.010 0.000 0.991 404 A HN 0.136 8.278 8.150 -0.013 0.000 0.502 405 E N 2.565 122.756 120.200 -0.015 0.000 2.072 405 E HA -0.305 4.036 4.350 -0.015 0.000 0.190 405 E C 1.514 178.108 176.600 -0.010 0.000 0.982 405 E CA 2.547 58.939 56.400 -0.014 0.000 0.803 405 E CB 0.162 29.853 29.700 -0.014 0.000 0.755 405 E HN 0.469 8.820 8.360 -0.016 0.000 0.453 406 R N -1.897 118.598 120.500 -0.008 0.000 2.316 406 R HA -0.130 4.207 4.340 -0.006 0.000 0.202 406 R C 1.666 177.963 176.300 -0.006 0.000 1.029 406 R CA 1.661 57.757 56.100 -0.006 0.000 1.018 406 R CB -1.119 29.178 30.300 -0.005 0.000 0.888 406 R HN 0.172 8.436 8.270 -0.009 0.000 0.471 407 L N 1.556 122.775 121.223 -0.007 0.000 1.976 407 L HA -0.400 3.937 4.340 -0.005 0.000 0.223 407 L C 1.710 178.577 176.870 -0.005 0.000 1.081 407 L CA 3.577 58.414 54.840 -0.006 0.000 0.784 407 L CB -0.598 41.457 42.059 -0.007 0.000 0.896 407 L HN -0.084 7.951 8.230 -0.008 0.190 0.438 408 S N -3.328 112.369 115.700 -0.005 0.000 2.356 408 S HA -0.501 3.967 4.470 -0.004 0.000 0.223 408 S C 2.022 176.619 174.600 -0.003 0.000 1.032 408 S CA 3.016 61.214 58.200 -0.004 0.000 1.005 408 S CB -0.474 62.724 63.200 -0.004 0.000 0.867 408 S HN -0.098 8.208 8.310 -0.006 0.000 0.449 409 Q N 1.919 121.716 119.800 -0.004 0.000 2.030 409 Q HA -0.290 4.049 4.340 -0.003 0.000 0.204 409 Q C 2.676 178.674 176.000 -0.003 0.000 0.986 409 Q CA 3.089 58.890 55.803 -0.003 0.000 0.843 409 Q CB -0.071 28.665 28.738 -0.003 0.000 0.904 409 Q HN -0.237 8.030 8.270 -0.004 0.000 0.420 410 I N -1.690 118.878 120.570 -0.003 0.000 2.756 410 I HA -0.419 3.749 4.170 -0.002 0.000 0.262 410 I C 1.359 177.474 176.117 -0.002 0.000 1.225 410 I CA 3.285 64.583 61.300 -0.002 0.000 1.472 410 I CB -0.419 37.579 38.000 -0.003 0.000 1.094 410 I HN 0.804 8.884 8.210 -0.004 0.128 0.454 411 K N 1.231 121.629 120.400 -0.002 0.000 2.002 411 K HA -0.339 3.980 4.320 -0.002 0.000 0.209 411 K C 2.077 178.676 176.600 -0.001 0.000 1.048 411 K CA 3.593 59.879 56.287 -0.002 0.000 0.930 411 K CB -0.609 31.890 32.500 -0.002 0.000 0.714 411 K HN 0.121 8.178 8.250 -0.003 0.191 0.438 412 R N -0.710 119.789 120.500 -0.001 0.000 2.090 412 R HA -0.159 4.181 4.340 -0.000 0.000 0.228 412 R C 2.562 178.862 176.300 -0.000 0.000 1.110 412 R CA 2.904 59.004 56.100 -0.001 0.000 0.973 412 R CB -0.077 30.222 30.300 -0.001 0.000 0.869 412 R HN -0.630 7.639 8.270 -0.002 0.000 0.440 413 L N 0.280 121.502 121.223 -0.001 0.000 2.042 413 L HA -0.335 4.005 4.340 -0.000 0.000 0.210 413 L C 1.200 178.071 176.870 0.001 0.000 1.076 413 L CA 3.385 58.224 54.840 -0.000 0.000 0.749 413 L CB -0.133 41.925 42.059 -0.001 0.000 0.893 413 L HN -0.510 7.719 8.230 -0.001 0.000 0.432 414 L N -2.538 118.686 121.223 0.001 0.000 2.046 414 L HA -0.430 3.911 4.340 0.002 0.000 0.208 414 L C 2.311 179.182 176.870 0.002 0.000 1.077 414 L CA 3.324 58.164 54.840 0.001 0.000 0.747 414 L CB -0.264 41.796 42.059 0.001 0.000 0.896 414 L HN 0.014 8.141 8.230 -0.000 0.103 0.432 415 S N -0.047 115.654 115.700 0.001 0.000 2.383 415 S HA -0.324 4.147 4.470 0.002 0.000 0.229 415 S C 1.251 175.852 174.600 0.002 0.000 1.030 415 S CA 2.742 60.943 58.200 0.001 0.000 1.002 415 S CB -0.317 62.884 63.200 0.001 0.000 0.829 415 S HN -0.474 7.758 8.310 0.001 0.079 0.467 416 E N -1.150 119.051 120.200 0.002 0.000 2.465 416 E HA 0.037 4.389 4.350 0.002 0.000 0.191 416 E C -1.537 175.065 176.600 0.003 0.000 1.053 416 E CA -0.602 55.799 56.400 0.002 0.000 0.869 416 E CB 0.276 29.977 29.700 0.002 0.000 0.977 416 E HN -0.643 7.609 8.360 0.001 0.109 0.483 417 K N -2.164 118.238 120.400 0.004 0.000 3.077 417 K HA -0.364 4.021 4.320 0.006 -0.061 0.264 417 K C -0.726 175.877 176.600 0.006 0.000 1.008 417 K CA 1.279 57.569 56.287 0.006 0.000 0.740 417 K CB -2.026 30.479 32.500 0.007 0.000 1.273 417 K HN -0.135 7.876 8.250 0.003 0.241 0.477 418 K N 0.001 120.403 120.400 0.003 0.000 2.765 418 K HA 0.065 4.387 4.320 0.003 0.000 0.246 418 K C -0.988 175.612 176.600 0.000 0.000 1.254 418 K CA -0.717 55.572 56.287 0.002 0.000 1.219 418 K CB -1.187 31.313 32.500 0.001 0.000 1.747 418 K HN 0.180 8.315 8.250 0.003 0.117 0.372 419 T N -3.599 110.956 114.554 0.001 0.000 2.938 419 T HA 0.146 4.494 4.350 -0.003 0.000 0.285 419 T C 0.272 174.969 174.700 -0.005 0.000 1.028 419 T CA -2.229 59.870 62.100 -0.001 0.000 1.005 419 T CB 1.917 70.786 68.868 0.002 0.000 1.157 419 T HN -0.728 7.457 8.240 0.004 0.058 0.550 420 C N 1.935 121.230 119.300 -0.010 0.000 1.759 420 C HA -0.125 4.322 4.460 -0.022 0.000 0.462 420 C C 0.812 175.785 174.990 -0.028 0.000 1.412 420 C CA 1.137 60.144 59.018 -0.020 0.000 1.599 420 C CB -2.232 25.496 27.740 -0.020 0.000 2.952 420 C HN 0.629 8.854 8.230 -0.007 0.000 0.615 421 Q N 7.281 127.061 119.800 -0.032 0.000 2.228 421 Q HA 0.016 4.340 4.340 -0.028 0.000 0.211 421 Q C -0.819 175.121 176.000 -0.100 0.000 0.890 421 Q CA -0.516 55.262 55.803 -0.041 0.000 0.953 421 Q CB -0.488 28.241 28.738 -0.015 0.000 1.053 421 Q HN 0.331 8.585 8.270 -0.027 0.000 0.471 422 C N 1.334 120.565 119.300 -0.115 0.000 2.740 422 C HA -0.138 4.254 4.460 -0.112 0.000 0.399 422 C C -0.711 174.090 174.990 -0.315 0.000 1.257 422 C CA -0.330 58.596 59.018 -0.153 0.000 1.844 422 C CB -1.311 26.361 27.740 -0.114 0.000 2.682 422 C HN -0.095 7.971 8.230 -0.083 0.115 0.661 423 P HA -0.068 4.142 4.420 -0.350 0.000 0.286 423 P C -1.831 175.105 177.300 -0.607 0.000 1.278 423 P CA 0.202 63.090 63.100 -0.354 0.000 0.785 423 P CB 0.678 32.301 31.700 -0.128 0.000 1.269 424 H N -2.545 116.515 119.070 -0.018 0.000 2.851 424 H HA 0.209 4.770 4.556 0.009 0.000 0.372 424 H C -0.211 175.112 175.328 -0.008 0.000 1.158 424 H CA -0.448 55.596 56.048 -0.007 0.000 1.159 424 H CB 1.800 31.554 29.762 -0.013 0.000 1.757 424 H HN 0.165 8.441 8.280 -0.007 0.000 0.546 425 R N 3.421 124.017 120.500 0.160 0.000 2.346 425 R HA 0.100 4.523 4.340 0.138 0.000 0.309 425 R C -0.625 175.870 176.300 0.326 0.000 1.119 425 R CA -0.743 55.478 56.100 0.203 0.000 1.112 425 R CB -0.439 29.984 30.300 0.205 0.000 1.132 425 R HN 0.394 8.766 8.270 0.170 0.000 0.538 426 F N 2.291 122.271 119.950 0.050 0.000 2.127 426 F HA -0.309 4.232 4.527 0.024 0.000 0.329 426 F C 0.108 175.923 175.800 0.024 0.000 1.097 426 F CA 0.264 58.282 58.000 0.029 0.000 1.135 426 F CB -0.409 38.603 39.000 0.020 0.000 1.669 426 F HN 0.324 8.511 8.300 -0.189 0.000 0.758 427 Q N 4.800 124.662 119.800 0.104 0.000 2.013 427 Q HA -0.128 4.253 4.340 0.069 0.000 0.195 427 Q C 0.450 176.488 176.000 0.064 0.000 0.974 427 Q CA 1.393 57.228 55.803 0.053 0.000 0.826 427 Q CB 1.081 29.796 28.738 -0.039 0.000 0.895 427 Q HN 0.215 8.502 8.270 0.029 0.000 0.448 428 K N 0.712 121.147 120.400 0.057 0.000 3.939 428 K HA -0.174 4.175 4.320 0.048 0.000 0.281 428 K C -1.401 175.215 176.600 0.026 0.000 0.981 428 K CA 0.059 56.378 56.287 0.054 0.000 0.833 428 K CB -1.588 30.960 32.500 0.081 0.000 1.501 428 K HN 0.404 8.679 8.250 0.041 0.000 0.445 429 T N -2.866 111.692 114.554 0.007 0.000 0.541 429 T HA -0.456 3.887 4.350 -0.011 0.000 0.774 429 T C -0.588 174.112 174.700 -0.001 0.000 0.992 429 T CA 0.831 62.930 62.100 -0.001 0.000 4.077 429 T CB 0.154 69.024 68.868 0.003 0.000 2.303 429 T HN -0.245 7.995 8.240 0.001 0.000 0.398 430 C N -0.945 118.353 119.300 -0.004 0.000 0.168 430 C HA -0.447 4.012 4.460 -0.003 0.000 0.017 430 C C -1.075 173.911 174.990 -0.006 0.000 0.171 430 C CA 1.492 60.509 59.018 -0.002 0.000 0.499 430 C CB 0.518 28.262 27.740 0.006 0.000 3.212 430 C HN -0.190 8.037 8.230 -0.005 0.000 1.118 431 S N -1.179 114.521 115.700 -0.001 0.000 3.454 431 S HA -0.183 4.291 4.470 0.007 0.000 0.508 431 S C -2.250 172.343 174.600 -0.013 0.000 0.738 431 S CA 0.157 58.358 58.200 0.000 0.000 1.383 431 S CB -0.733 62.472 63.200 0.008 0.000 0.945 431 S HN 0.061 8.373 8.310 0.003 0.000 0.768 432 P HA 0.050 4.456 4.420 -0.022 0.000 0.276 432 P C -1.626 175.668 177.300 -0.010 0.000 1.253 432 P CA 0.128 63.220 63.100 -0.013 0.000 0.766 432 P CB 0.503 32.199 31.700 -0.006 0.000 0.845 433 I N 0.000 120.555 120.570 -0.025 0.000 2.984 433 I HA 0.000 4.177 4.170 0.011 0.000 0.288 433 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 433 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 433 I HN 0.000 8.186 8.210 -0.041 0.000 0.494