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 1va1_31_A DATA FIRST_RESID 1 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD PGKKKQHICH IQGCGKVYGK DATA SEQUENCE TSHLRAHLRW HTGER 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 1 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 531 P HA -0.117 4.311 4.420 0.014 0.000 0.276 531 P C -0.139 177.168 177.300 0.011 0.000 1.264 531 P CA 0.158 63.265 63.100 0.011 0.000 0.815 531 P CB 0.440 32.146 31.700 0.010 0.000 1.121 532 G N -2.342 106.465 108.800 0.012 0.000 2.160 532 G HA2 -0.273 3.693 3.960 0.010 0.000 0.244 532 G HA3 -0.273 3.692 3.960 0.008 0.000 0.244 532 G C -0.779 174.127 174.900 0.011 0.000 1.022 532 G CA 0.271 45.377 45.100 0.010 0.000 0.741 532 G HN -0.017 8.281 8.290 0.013 0.000 0.508 533 K N -1.303 119.106 120.400 0.014 0.000 2.118 533 K HA -0.070 4.258 4.320 0.013 0.000 0.240 533 K C -0.175 176.435 176.600 0.017 0.000 1.035 533 K CA -0.384 55.913 56.287 0.016 0.000 0.899 533 K CB 0.957 33.469 32.500 0.020 0.000 1.085 533 K HN -0.470 7.762 8.250 0.016 0.028 0.498 534 K N 2.158 122.568 120.400 0.016 0.000 2.262 534 K HA 0.041 4.367 4.320 0.011 0.000 0.282 534 K C -0.178 176.437 176.600 0.026 0.000 1.066 534 K CA -0.020 56.276 56.287 0.015 0.000 0.901 534 K CB 0.555 33.061 32.500 0.010 0.000 1.089 534 K HN 0.118 8.377 8.250 0.016 0.000 0.476 535 K N 4.166 124.582 120.400 0.026 0.000 2.001 535 K HA -0.175 4.192 4.320 0.077 0.000 0.221 535 K C -0.794 175.841 176.600 0.059 0.000 0.991 535 K CA 0.701 57.019 56.287 0.052 0.000 1.047 535 K CB 0.214 32.733 32.500 0.031 0.000 0.867 535 K HN 0.497 8.756 8.250 0.014 0.000 0.469 536 Q N -5.066 114.746 119.800 0.021 0.000 2.375 536 Q HA -0.308 4.176 4.340 -0.034 -0.164 0.245 536 Q C -1.490 174.616 176.000 0.177 0.000 1.129 536 Q CA 0.199 56.020 55.803 0.030 0.000 0.513 536 Q CB -1.449 27.305 28.738 0.027 0.000 0.631 536 Q HN 0.258 8.498 8.270 -0.049 0.000 0.320 537 H N 2.905 122.019 119.070 0.073 0.000 2.723 537 H HA 0.229 4.844 4.556 0.098 0.000 0.294 537 H C -0.970 174.370 175.328 0.019 0.000 1.079 537 H CA -1.605 54.498 56.048 0.090 0.000 1.411 537 H CB 0.114 29.989 29.762 0.188 0.000 1.439 537 H HN 0.466 8.725 8.280 0.037 0.044 0.474 538 I N 4.325 124.983 120.570 0.147 0.000 2.339 538 I HA 0.187 4.527 4.170 0.005 -0.167 0.290 538 I C -0.522 175.632 176.117 0.062 0.000 0.994 538 I CA -1.383 59.946 61.300 0.048 0.000 1.191 538 I CB 1.747 39.744 38.000 -0.004 0.000 1.343 538 I HN 0.054 8.367 8.210 0.171 0.000 0.458 539 C N 9.610 128.942 119.300 0.055 0.000 2.583 539 C HA -0.179 4.337 4.460 0.094 0.000 0.399 539 C C 1.091 176.078 174.990 -0.005 0.000 1.437 539 C CA 1.901 60.954 59.018 0.059 0.000 1.423 539 C CB -2.056 25.742 27.740 0.098 0.000 2.366 539 C HN 0.749 8.997 8.230 0.030 0.000 0.624 540 H N 5.566 124.597 119.070 -0.065 0.000 2.422 540 H HA -0.208 4.322 4.556 -0.043 0.000 0.298 540 H C -0.029 175.246 175.328 -0.089 0.000 1.098 540 H CA 1.990 57.998 56.048 -0.066 0.000 1.315 540 H CB 0.294 30.019 29.762 -0.063 0.000 1.382 540 H HN 0.341 8.719 8.280 0.163 0.000 0.523 541 I N -0.139 120.403 120.570 -0.047 0.000 2.668 541 I HA -0.181 3.956 4.170 -0.054 0.000 0.285 541 I C -0.428 175.644 176.117 -0.075 0.000 1.168 541 I CA 0.142 61.377 61.300 -0.109 0.000 1.424 541 I CB 0.441 38.263 38.000 -0.296 0.000 1.377 541 I HN -0.394 7.734 8.210 -0.092 0.026 0.560 542 Q N 7.788 127.564 119.800 -0.041 0.000 2.283 542 Q HA -0.304 4.014 4.340 -0.037 0.000 0.269 542 Q C 0.116 176.109 176.000 -0.011 0.000 1.187 542 Q CA 1.369 57.156 55.803 -0.028 0.000 0.922 542 Q CB -0.598 28.128 28.738 -0.019 0.000 1.323 542 Q HN 0.385 8.636 8.270 -0.031 0.000 0.432 543 G N 3.276 112.074 108.800 -0.003 0.000 4.399 543 G HA2 -0.037 3.929 3.960 0.010 0.000 0.158 543 G HA3 -0.037 3.949 3.960 0.043 0.000 0.158 543 G C -0.989 173.933 174.900 0.036 0.000 1.911 543 G CA -0.310 44.803 45.100 0.022 0.000 0.926 543 G HN -0.065 8.217 8.290 -0.015 0.000 0.292 544 C N 1.971 121.318 119.300 0.080 0.000 2.876 544 C HA 0.027 4.535 4.460 0.079 0.000 0.276 544 C C -0.117 174.891 174.990 0.029 0.000 1.582 544 C CA 0.512 59.589 59.018 0.099 0.000 2.061 544 C CB -0.394 27.496 27.740 0.250 0.000 2.044 544 C HN 0.095 8.379 8.230 0.090 0.000 0.647 545 G N -1.259 107.546 108.800 0.010 0.000 4.783 545 G HA2 0.025 3.965 3.960 -0.033 0.000 0.225 545 G HA3 0.025 3.967 3.960 -0.030 0.000 0.225 545 G C -1.824 173.033 174.900 -0.072 0.000 1.572 545 G CA -0.299 44.783 45.100 -0.031 0.000 1.037 545 G HN 0.212 8.515 8.290 0.022 0.000 0.487 546 K N -0.679 119.646 120.400 -0.125 0.000 2.646 546 K HA 0.404 4.616 4.320 -0.179 0.000 0.270 546 K C -1.672 174.748 176.600 -0.300 0.000 1.026 546 K CA -1.233 54.902 56.287 -0.254 0.000 1.043 546 K CB 1.558 33.792 32.500 -0.443 0.000 1.383 546 K HN -0.248 7.948 8.250 -0.089 0.000 0.513 547 V N -1.200 118.446 119.914 -0.447 0.000 2.752 547 V HA 0.374 4.624 4.120 -0.210 -0.256 0.302 547 V C -1.202 174.732 176.094 -0.266 0.000 1.133 547 V CA -0.988 61.142 62.300 -0.283 0.000 0.919 547 V CB 2.668 34.428 31.823 -0.104 0.000 1.026 547 V HN 0.171 8.030 8.190 -0.551 0.000 0.429 548 Y N 4.813 125.136 120.300 0.039 0.000 2.545 548 Y HA 0.346 4.893 4.550 -0.006 0.000 0.348 548 Y C -0.139 175.607 175.900 -0.257 0.000 1.002 548 Y CA -1.774 56.309 58.100 -0.027 0.000 1.039 548 Y CB 3.249 41.776 38.460 0.112 0.000 1.271 548 Y HN -0.233 8.130 8.280 -0.001 -0.084 0.467 549 G N -0.518 108.244 108.800 -0.062 0.000 3.605 549 G HA2 -0.011 3.779 3.960 -0.284 0.000 0.277 549 G HA3 -0.011 3.882 3.960 -0.111 0.000 0.277 549 G C -1.057 173.698 174.900 -0.242 0.000 1.093 549 G CA -0.581 44.398 45.100 -0.202 0.000 0.821 549 G HN 0.401 8.712 8.290 0.037 0.000 0.532 550 K N -1.030 119.207 120.400 -0.272 0.000 2.535 550 K HA 0.200 4.496 4.320 -0.040 0.000 0.251 550 K C -0.271 176.475 176.600 0.243 0.000 0.942 550 K CA -0.611 55.633 56.287 -0.071 0.000 0.798 550 K CB 2.540 34.961 32.500 -0.131 0.000 1.267 550 K HN -0.638 7.372 8.250 -0.275 0.075 0.434 551 T N 4.656 119.469 114.554 0.433 0.000 2.904 551 T HA -0.195 4.507 4.350 0.587 0.000 0.267 551 T C 1.814 176.662 174.700 0.248 0.000 1.059 551 T CA 3.307 65.672 62.100 0.442 0.000 1.137 551 T CB 0.129 69.141 68.868 0.240 0.000 0.879 551 T HN 0.487 8.894 8.240 0.279 0.000 0.467 552 S N 0.578 116.381 115.700 0.172 0.000 2.419 552 S HA -0.302 4.236 4.470 0.114 0.000 0.235 552 S C 1.899 176.627 174.600 0.213 0.000 1.019 552 S CA 2.938 61.221 58.200 0.138 0.000 0.982 552 S CB -0.248 62.999 63.200 0.079 0.000 0.789 552 S HN 0.184 8.560 8.310 0.141 0.019 0.490 553 H N 1.189 120.303 119.070 0.073 0.000 2.470 553 H HA -0.036 4.502 4.556 -0.029 0.000 0.289 553 H C 1.749 177.183 175.328 0.177 0.000 1.033 553 H CA 1.957 58.014 56.048 0.016 0.000 1.331 553 H CB 0.007 29.646 29.762 -0.205 0.000 1.414 553 H HN -0.699 7.613 8.280 0.269 0.130 0.545 554 L N -0.256 121.197 121.223 0.383 0.000 2.046 554 L HA -0.332 4.297 4.340 0.481 0.000 0.208 554 L C 1.040 178.043 176.870 0.222 0.000 1.077 554 L CA 3.941 58.984 54.840 0.339 0.000 0.747 554 L CB -0.299 41.873 42.059 0.187 0.000 0.896 554 L HN -0.042 8.281 8.230 0.401 0.147 0.432 555 R N -0.927 119.666 120.500 0.155 0.000 2.073 555 R HA -0.374 4.014 4.340 0.080 0.000 0.234 555 R C 1.929 178.285 176.300 0.094 0.000 1.134 555 R CA 3.403 59.562 56.100 0.098 0.000 0.952 555 R CB -0.864 29.479 30.300 0.071 0.000 0.850 555 R HN -0.509 7.858 8.270 0.163 0.000 0.433 556 A N -1.616 121.259 122.820 0.090 0.000 1.969 556 A HA -0.211 4.109 4.320 0.001 0.000 0.218 556 A C 1.666 179.321 177.584 0.119 0.000 1.169 556 A CA 2.599 54.656 52.037 0.034 0.000 0.635 556 A CB -0.733 18.238 19.000 -0.049 0.000 0.810 556 A HN -0.440 7.774 8.150 0.107 0.000 0.445 557 H N -0.535 118.607 119.070 0.121 0.000 2.403 557 H HA -0.177 4.579 4.556 0.333 0.000 0.298 557 H C 2.261 177.799 175.328 0.350 0.000 1.059 557 H CA 2.350 58.567 56.048 0.283 0.000 1.363 557 H CB 0.472 30.456 29.762 0.371 0.000 1.410 557 H HN -0.249 8.102 8.280 0.286 0.101 0.528 558 L N -0.337 120.958 121.223 0.120 0.000 2.046 558 L HA -0.293 4.044 4.340 -0.003 0.000 0.208 558 L C 1.121 178.052 176.870 0.102 0.000 1.077 558 L CA 3.538 58.411 54.840 0.054 0.000 0.747 558 L CB -0.156 41.933 42.059 0.049 0.000 0.896 558 L HN 0.635 8.864 8.230 0.195 0.118 0.432 559 R N -4.190 116.370 120.500 0.101 0.000 2.159 559 R HA -0.322 4.061 4.340 0.072 0.000 0.237 559 R C 0.778 177.170 176.300 0.155 0.000 1.131 559 R CA 2.395 58.547 56.100 0.087 0.000 0.982 559 R CB -1.007 29.312 30.300 0.032 0.000 0.868 559 R HN -0.618 7.710 8.270 0.096 0.000 0.453 560 W N -1.195 120.087 121.300 -0.029 0.000 2.402 560 W HA -0.228 4.405 4.660 -0.045 0.000 0.286 560 W C 0.109 176.550 176.519 -0.130 0.000 1.221 560 W CA 0.903 58.204 57.345 -0.072 0.000 1.257 560 W CB 0.063 29.486 29.460 -0.062 0.000 1.120 560 W HN -0.750 7.456 8.180 0.275 0.139 0.551 561 H N -4.609 114.519 119.070 0.097 0.000 2.333 561 H HA -0.098 4.436 4.556 -0.037 0.000 0.302 561 H C 1.326 176.664 175.328 0.017 0.000 1.075 561 H CA 2.701 58.740 56.048 -0.015 0.000 1.348 561 H CB 0.938 30.637 29.762 -0.105 0.000 1.393 561 H HN -0.736 7.530 8.280 0.178 0.121 0.509 562 T N -2.142 112.504 114.554 0.153 0.000 2.734 562 T HA -0.327 4.070 4.350 0.078 0.000 0.269 562 T C 0.849 175.598 174.700 0.081 0.000 0.964 562 T CA 2.289 64.444 62.100 0.092 0.000 1.226 562 T CB -0.778 68.130 68.868 0.067 0.000 0.910 562 T HN -0.524 7.814 8.240 0.164 0.000 0.534 563 G N 7.160 116.000 108.800 0.066 0.000 2.140 563 G HA2 -0.242 3.744 3.960 0.043 0.000 0.211 563 G HA3 -0.242 3.751 3.960 0.056 0.000 0.211 563 G C -0.196 174.739 174.900 0.058 0.000 1.013 563 G CA -0.022 45.111 45.100 0.055 0.000 0.705 563 G HN 0.064 8.392 8.290 0.063 0.000 0.508 564 E N -0.557 119.672 120.200 0.049 0.000 2.158 564 E HA -0.222 4.146 4.350 0.030 0.000 0.191 564 E C 0.880 177.482 176.600 0.004 0.000 0.982 564 E CA 0.723 57.130 56.400 0.013 0.000 0.823 564 E CB 0.929 30.599 29.700 -0.049 0.000 0.766 564 E HN -0.279 8.116 8.360 0.057 0.000 0.468 565 R N 0.000 120.509 120.500 0.014 0.000 2.786 565 R HA 0.000 4.348 4.340 0.013 0.000 0.208 565 R CA 0.000 56.106 56.100 0.009 0.000 0.921 565 R CB 0.000 30.307 30.300 0.011 0.000 0.687 565 R HN 0.000 8.285 8.270 0.025 0.000 0.535