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 1aik_1_C DATA FIRST_RESID 628 DATA SEQUENCE WMEWDREINN YTSLIHSLIE ESQNQQEKNE QELL 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 628 W HA 0.000 nan 4.660 nan 0.000 0.303 628 W C 0.000 176.639 176.519 0.199 0.000 1.175 628 W CA 0.000 57.400 57.345 0.092 0.000 1.226 628 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 629 M N -1.047 118.735 119.600 0.303 0.000 2.288 629 M HA -0.063 nan 4.480 nan 0.000 0.266 629 M C 0.974 177.380 176.300 0.176 0.000 1.072 629 M CA 2.725 58.161 55.300 0.226 0.000 1.132 629 M CB -0.711 31.977 32.600 0.145 0.000 1.386 629 M HN -0.202 8.243 8.290 0.259 0.000 0.432 630 E N 1.092 121.377 120.200 0.142 0.000 2.106 630 E HA -0.186 nan 4.350 nan 0.000 0.192 630 E C 1.522 178.192 176.600 0.117 0.000 0.984 630 E CA 3.089 59.545 56.400 0.093 0.000 0.806 630 E CB -1.234 28.502 29.700 0.059 0.000 0.750 630 E HN 0.196 8.637 8.360 0.136 0.000 0.458 631 W N -1.043 120.228 121.300 -0.049 0.000 2.358 631 W HA -0.314 nan 4.660 nan 0.000 0.303 631 W C 1.639 178.176 176.519 0.029 0.000 1.208 631 W CA 2.938 60.246 57.345 -0.063 0.000 1.274 631 W CB 0.104 29.425 29.460 -0.231 0.000 1.138 631 W HN -0.224 8.125 8.180 0.281 0.000 0.515 632 D N -1.289 119.256 120.400 0.241 0.000 2.117 632 D HA -0.362 nan 4.640 nan 0.000 0.197 632 D C 2.784 179.033 176.300 -0.085 0.000 0.987 632 D CA 4.049 58.081 54.000 0.052 0.000 0.829 632 D CB -0.133 40.790 40.800 0.204 0.000 0.961 632 D HN -0.414 8.122 8.370 0.434 0.094 0.460 633 R N -1.032 119.448 120.500 -0.033 0.000 2.073 633 R HA -0.240 nan 4.340 nan 0.000 0.229 633 R C 2.472 178.693 176.300 -0.132 0.000 1.120 633 R CA 3.410 59.469 56.100 -0.068 0.000 0.967 633 R CB 0.087 30.362 30.300 -0.041 0.000 0.862 633 R HN -0.338 7.870 8.270 0.031 0.081 0.436 634 E N 0.518 120.638 120.200 -0.134 0.000 2.150 634 E HA -0.282 nan 4.350 nan 0.000 0.193 634 E C 2.620 179.143 176.600 -0.128 0.000 0.985 634 E CA 3.118 59.433 56.400 -0.141 0.000 0.814 634 E CB -0.179 29.500 29.700 -0.035 0.000 0.752 634 E HN 0.080 8.279 8.360 -0.092 0.106 0.466 635 I N -0.561 119.838 120.570 -0.284 0.000 2.394 635 I HA -0.382 nan 4.170 nan 0.000 0.251 635 I C 1.733 177.747 176.117 -0.171 0.000 1.136 635 I CA 2.756 63.866 61.300 -0.317 0.000 1.425 635 I CB -1.177 36.418 38.000 -0.676 0.000 1.079 635 I HN 0.506 8.405 8.210 -0.375 0.085 0.425 636 N N 0.685 119.288 118.700 -0.163 0.000 2.333 636 N HA -0.138 nan 4.740 nan 0.000 0.178 636 N C 2.428 177.864 175.510 -0.123 0.000 1.018 636 N CA 2.989 55.966 53.050 -0.121 0.000 0.882 636 N CB -0.406 38.019 38.487 -0.104 0.000 0.984 636 N HN -0.235 7.937 8.380 -0.180 0.099 0.434 637 N N 1.969 120.558 118.700 -0.185 0.000 2.069 637 N HA -0.290 nan 4.740 nan 0.000 0.191 637 N C 2.455 177.801 175.510 -0.272 0.000 1.031 637 N CA 3.364 56.247 53.050 -0.278 0.000 0.852 637 N CB -0.234 37.963 38.487 -0.484 0.000 1.018 637 N HN 0.379 8.642 8.380 -0.194 0.000 0.423 638 Y N -1.377 118.882 120.300 -0.069 0.000 2.314 638 Y HA -0.128 nan 4.550 nan 0.000 0.293 638 Y C 2.300 178.185 175.900 -0.025 0.000 1.129 638 Y CA 3.338 61.409 58.100 -0.048 0.000 1.201 638 Y CB -0.530 37.891 38.460 -0.065 0.000 0.999 638 Y HN -0.110 8.041 8.280 -0.216 0.000 0.541 639 T N 2.915 117.528 114.554 0.098 0.000 2.788 639 T HA -0.354 nan 4.350 nan 0.000 0.268 639 T C 2.451 177.200 174.700 0.083 0.000 1.044 639 T CA 4.877 67.027 62.100 0.083 0.000 1.139 639 T CB -0.744 68.123 68.868 -0.003 0.000 0.867 639 T HN -0.339 7.863 8.240 0.052 0.069 0.454 640 S N 2.443 118.144 115.700 0.002 0.000 2.368 640 S HA -0.192 nan 4.470 nan 0.000 0.224 640 S C 1.751 176.386 174.600 0.059 0.000 1.029 640 S CA 4.030 62.228 58.200 -0.003 0.000 0.988 640 S CB -0.369 62.802 63.200 -0.048 0.000 0.838 640 S HN 0.132 8.423 8.310 -0.033 0.000 0.462 641 L N 2.575 123.831 121.223 0.055 0.000 2.083 641 L HA -0.250 nan 4.340 nan 0.000 0.209 641 L C 1.423 178.350 176.870 0.094 0.000 1.083 641 L CA 3.202 58.084 54.840 0.071 0.000 0.752 641 L CB -0.061 42.052 42.059 0.091 0.000 0.899 641 L HN -0.579 7.671 8.230 0.034 0.000 0.433 642 I N -1.573 119.071 120.570 0.124 0.000 2.353 642 I HA -0.625 nan 4.170 nan 0.000 0.248 642 I C 1.675 177.832 176.117 0.067 0.000 1.119 642 I CA 4.528 65.883 61.300 0.091 0.000 1.417 642 I CB -0.435 37.623 38.000 0.097 0.000 1.078 642 I HN 0.027 8.324 8.210 0.145 0.000 0.421 643 H N 0.713 119.790 119.070 0.011 0.000 2.353 643 H HA -0.348 nan 4.556 nan 0.000 0.300 643 H C 2.927 178.257 175.328 0.004 0.000 1.090 643 H CA 4.384 60.435 56.048 0.005 0.000 1.327 643 H CB 0.140 29.902 29.762 0.001 0.000 1.383 643 H HN 0.039 8.522 8.280 0.337 0.000 0.508 644 S N 0.093 115.865 115.700 0.119 0.000 2.368 644 S HA -0.289 nan 4.470 nan 0.000 0.225 644 S C 2.205 176.820 174.600 0.025 0.000 1.030 644 S CA 4.136 62.371 58.200 0.059 0.000 0.999 644 S CB -0.376 62.850 63.200 0.043 0.000 0.844 644 S HN -0.104 8.292 8.310 0.143 0.000 0.459 645 L N 1.255 122.491 121.223 0.020 0.000 2.156 645 L HA -0.257 nan 4.340 nan 0.000 0.208 645 L C 2.045 178.905 176.870 -0.017 0.000 1.095 645 L CA 3.026 57.869 54.840 0.004 0.000 0.770 645 L CB -0.399 41.666 42.059 0.010 0.000 0.914 645 L HN 0.064 8.315 8.230 0.035 0.000 0.439 646 I N -0.927 119.616 120.570 -0.045 0.000 2.315 646 I HA -0.578 nan 4.170 nan 0.000 0.248 646 I C 1.841 177.924 176.117 -0.056 0.000 1.117 646 I CA 4.556 65.811 61.300 -0.073 0.000 1.404 646 I CB -0.382 37.527 38.000 -0.152 0.000 1.071 646 I HN 0.356 8.537 8.210 -0.048 0.000 0.419 647 E N 0.218 120.392 120.200 -0.042 0.000 2.072 647 E HA -0.395 nan 4.350 nan 0.000 0.191 647 E C 2.015 178.609 176.600 -0.010 0.000 0.985 647 E CA 3.479 59.867 56.400 -0.020 0.000 0.801 647 E CB -0.205 29.496 29.700 0.003 0.000 0.750 647 E HN -0.262 8.062 8.360 -0.039 0.013 0.452 648 E N -0.380 119.817 120.200 -0.005 0.000 2.077 648 E HA -0.324 nan 4.350 nan 0.000 0.193 648 E C 2.500 179.096 176.600 -0.007 0.000 0.989 648 E CA 3.125 59.523 56.400 -0.003 0.000 0.800 648 E CB -0.059 29.642 29.700 0.001 0.000 0.746 648 E HN 0.077 8.435 8.360 -0.004 0.000 0.452 649 S N 0.064 115.758 115.700 -0.011 0.000 2.382 649 S HA -0.318 nan 4.470 nan 0.000 0.228 649 S C 2.401 176.993 174.600 -0.013 0.000 1.027 649 S CA 3.963 62.156 58.200 -0.013 0.000 0.991 649 S CB -0.441 62.748 63.200 -0.017 0.000 0.823 649 S HN 0.035 8.337 8.310 -0.014 0.000 0.469 650 Q N 1.532 121.322 119.800 -0.017 0.000 2.135 650 Q HA -0.350 nan 4.340 nan 0.000 0.204 650 Q C 2.585 178.579 176.000 -0.009 0.000 0.981 650 Q CA 3.511 59.305 55.803 -0.015 0.000 0.856 650 Q CB -0.151 28.576 28.738 -0.018 0.000 0.902 650 Q HN -0.032 8.225 8.270 -0.021 0.000 0.425 651 N N -0.503 118.193 118.700 -0.007 0.000 2.173 651 N HA -0.222 nan 4.740 nan 0.000 0.184 651 N C 2.248 177.756 175.510 -0.004 0.000 1.025 651 N CA 3.012 56.060 53.050 -0.004 0.000 0.852 651 N CB -0.279 38.207 38.487 -0.002 0.000 0.998 651 N HN -0.440 7.825 8.380 -0.008 0.110 0.427 652 Q N 0.475 120.273 119.800 -0.004 0.000 2.170 652 Q HA -0.279 nan 4.340 nan 0.000 0.203 652 Q C 2.193 178.190 176.000 -0.005 0.000 0.976 652 Q CA 2.870 58.670 55.803 -0.004 0.000 0.858 652 Q CB -0.371 28.364 28.738 -0.004 0.000 0.907 652 Q HN 0.053 8.320 8.270 -0.005 0.000 0.433 653 Q N -0.125 119.672 119.800 -0.006 0.000 2.084 653 Q HA -0.347 nan 4.340 nan 0.000 0.202 653 Q C 2.447 178.445 176.000 -0.005 0.000 0.978 653 Q CA 3.192 58.991 55.803 -0.006 0.000 0.844 653 Q CB -0.421 28.312 28.738 -0.008 0.000 0.898 653 Q HN 0.260 8.411 8.270 -0.007 0.115 0.426 654 E N -0.235 119.962 120.200 -0.005 0.000 2.077 654 E HA -0.392 nan 4.350 nan 0.000 0.193 654 E C 2.297 178.896 176.600 -0.003 0.000 0.989 654 E CA 3.198 59.596 56.400 -0.003 0.000 0.800 654 E CB -0.212 29.486 29.700 -0.003 0.000 0.746 654 E HN -0.605 7.751 8.360 -0.005 0.000 0.452 655 K N -0.613 119.785 120.400 -0.003 0.000 2.057 655 K HA -0.377 nan 4.320 nan 0.000 0.207 655 K C 2.490 179.088 176.600 -0.002 0.000 1.049 655 K CA 3.380 59.665 56.287 -0.002 0.000 0.931 655 K CB -0.100 32.399 32.500 -0.002 0.000 0.714 655 K HN -0.028 8.220 8.250 -0.003 0.000 0.440 656 N N -0.616 118.083 118.700 -0.003 0.000 2.171 656 N HA -0.235 nan 4.740 nan 0.000 0.184 656 N C 2.341 177.849 175.510 -0.003 0.000 1.021 656 N CA 3.064 56.112 53.050 -0.003 0.000 0.854 656 N CB -0.373 38.112 38.487 -0.003 0.000 0.994 656 N HN 0.058 8.436 8.380 -0.003 0.000 0.426 657 E N 0.842 121.040 120.200 -0.003 0.000 2.077 657 E HA -0.396 nan 4.350 nan 0.000 0.193 657 E C 2.458 179.056 176.600 -0.002 0.000 0.989 657 E CA 3.058 59.456 56.400 -0.003 0.000 0.800 657 E CB -0.186 29.512 29.700 -0.003 0.000 0.746 657 E HN -0.061 8.298 8.360 -0.003 0.000 0.452 658 Q N -1.594 118.205 119.800 -0.002 0.000 2.084 658 Q HA -0.308 nan 4.340 nan 0.000 0.202 658 Q C 2.892 178.891 176.000 -0.001 0.000 0.978 658 Q CA 2.849 58.651 55.803 -0.001 0.000 0.844 658 Q CB -0.106 28.631 28.738 -0.001 0.000 0.898 658 Q HN 0.076 8.344 8.270 -0.002 0.000 0.426 659 E N 0.413 120.612 120.200 -0.001 0.000 2.204 659 E HA -0.262 nan 4.350 nan 0.000 0.194 659 E C 1.624 178.223 176.600 -0.001 0.000 0.989 659 E CA 2.272 58.671 56.400 -0.001 0.000 0.824 659 E CB -0.051 29.648 29.700 -0.001 0.000 0.756 659 E HN -0.412 7.866 8.360 -0.002 0.081 0.477 660 L N -1.590 119.632 121.223 -0.002 0.000 2.083 660 L HA -0.202 nan 4.340 nan 0.000 0.209 660 L C 0.177 177.047 176.870 -0.001 0.000 1.083 660 L CA 1.858 56.697 54.840 -0.001 0.000 0.752 660 L CB 0.461 42.519 42.059 -0.002 0.000 0.899 660 L HN -0.442 7.779 8.230 -0.002 0.008 0.433 661 L N 0.000 121.222 121.223 -0.001 0.000 2.949 661 L HA 0.000 nan 4.340 nan 0.000 0.249 661 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 661 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 661 L HN 0.000 8.093 8.230 -0.001 0.136 0.502