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 1jek_1_B DATA FIRST_RESID 628 DATA SEQUENCE WQQWEEEIEQ HEGNLSLLLR EAALQVHIAQ RDAR 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 0.000 176.637 176.519 0.196 0.000 1.175 628 W CA 0.000 57.430 57.345 0.141 0.000 1.226 628 W CB 0.000 29.501 29.460 0.068 0.000 1.126 629 Q N 1.290 121.214 119.800 0.206 0.000 2.135 629 Q HA -0.306 4.033 4.340 -0.002 0.000 0.204 629 Q C 1.858 177.865 176.000 0.011 0.000 0.981 629 Q CA 2.455 58.323 55.803 0.108 0.000 0.856 629 Q CB -0.074 28.727 28.738 0.104 0.000 0.902 629 Q HN 0.175 nan 8.270 nan 0.000 0.425 630 Q N -0.398 119.411 119.800 0.015 0.000 2.119 630 Q HA -0.164 4.175 4.340 -0.002 0.000 0.201 630 Q C 1.391 177.335 176.000 -0.093 0.000 0.972 630 Q CA 1.834 57.622 55.803 -0.026 0.000 0.847 630 Q CB -0.647 28.096 28.738 0.009 0.000 0.903 630 Q HN 0.590 nan 8.270 nan 0.000 0.433 631 W N 0.907 122.027 121.300 -0.299 0.000 2.358 631 W HA -0.127 4.532 4.660 -0.002 0.000 0.303 631 W C 1.687 177.964 176.519 -0.404 0.000 1.208 631 W CA 1.650 58.735 57.345 -0.433 0.000 1.274 631 W CB 0.082 29.044 29.460 -0.830 0.000 1.138 631 W HN 0.136 nan 8.180 nan 0.000 0.515 632 E N 0.474 120.487 120.200 -0.311 0.000 2.051 632 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 632 E C 1.884 178.318 176.600 -0.276 0.000 0.991 632 E CA 1.909 58.146 56.400 -0.272 0.000 0.799 632 E CB -0.654 29.030 29.700 -0.027 0.000 0.748 632 E HN 0.542 nan 8.360 nan 0.000 0.449 633 E N 0.735 120.821 120.200 -0.191 0.000 2.085 633 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 633 E C 2.073 178.538 176.600 -0.224 0.000 0.994 633 E CA 1.072 57.376 56.400 -0.160 0.000 0.801 633 E CB -0.082 29.553 29.700 -0.108 0.000 0.743 633 E HN 0.342 nan 8.360 nan 0.000 0.453 634 E N 0.634 120.658 120.200 -0.293 0.000 2.106 634 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 634 E C 2.172 178.583 176.600 -0.314 0.000 0.984 634 E CA 0.556 56.772 56.400 -0.308 0.000 0.806 634 E CB -0.062 29.468 29.700 -0.283 0.000 0.750 634 E HN 0.256 nan 8.360 nan 0.000 0.458 635 I N 1.302 121.551 120.570 -0.534 0.000 2.394 635 I HA -0.255 3.914 4.170 -0.002 0.000 0.251 635 I C 1.781 177.762 176.117 -0.227 0.000 1.136 635 I CA 1.273 62.300 61.300 -0.455 0.000 1.425 635 I CB 0.081 37.546 38.000 -0.892 0.000 1.079 635 I HN 0.105 nan 8.210 nan 0.000 0.425 636 E N 0.143 120.212 120.200 -0.220 0.000 2.106 636 E HA -0.263 4.086 4.350 -0.002 0.000 0.192 636 E C 2.118 178.650 176.600 -0.112 0.000 0.984 636 E CA 1.125 57.447 56.400 -0.130 0.000 0.806 636 E CB -0.069 29.566 29.700 -0.109 0.000 0.750 636 E HN 0.650 nan 8.360 nan 0.000 0.458 637 Q N -0.198 119.507 119.800 -0.158 0.000 2.079 637 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 637 Q C 2.129 178.031 176.000 -0.164 0.000 0.974 637 Q CA 0.893 56.591 55.803 -0.175 0.000 0.840 637 Q CB -0.084 28.505 28.738 -0.249 0.000 0.898 637 Q HN 0.427 nan 8.270 nan 0.000 0.430 638 H N 0.942 119.929 119.070 -0.139 0.000 2.353 638 H HA -0.091 4.466 4.556 0.000 0.000 0.300 638 H C 1.860 177.135 175.328 -0.089 0.000 1.090 638 H CA 1.359 57.339 56.048 -0.114 0.000 1.327 638 H CB 0.217 29.894 29.762 -0.141 0.000 1.383 638 H HN 0.391 nan 8.280 nan 0.000 0.508 639 E N -0.246 119.975 120.200 0.036 0.000 2.051 639 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 639 E C 2.524 179.119 176.600 -0.008 0.000 0.991 639 E CA 0.692 57.094 56.400 0.003 0.000 0.799 639 E CB -0.184 29.505 29.700 -0.018 0.000 0.748 639 E HN 0.449 nan 8.360 nan 0.000 0.449 640 G N 1.602 110.386 108.800 -0.026 0.000 2.446 640 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.217 640 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.217 640 G C 1.405 176.290 174.900 -0.024 0.000 1.168 640 G CA 0.862 45.945 45.100 -0.029 0.000 0.771 640 G HN 0.210 nan 8.290 nan 0.000 0.551 641 N N 0.047 118.730 118.700 -0.028 0.000 2.188 641 N HA -0.072 4.667 4.740 -0.002 0.000 0.184 641 N C 2.225 177.733 175.510 -0.003 0.000 1.018 641 N CA 0.975 54.013 53.050 -0.021 0.000 0.858 641 N CB -0.090 38.376 38.487 -0.035 0.000 0.989 641 N HN 0.228 nan 8.380 nan 0.000 0.426 642 L N 1.634 122.864 121.223 0.011 0.000 2.093 642 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 642 L C 2.605 179.477 176.870 0.004 0.000 1.085 642 L CA 1.749 56.597 54.840 0.013 0.000 0.755 642 L CB -0.986 41.085 42.059 0.019 0.000 0.904 642 L HN 0.254 nan 8.230 nan 0.000 0.435 643 S N -1.019 114.681 115.700 0.000 0.000 2.368 643 S HA -0.227 4.242 4.470 -0.002 0.000 0.225 643 S C 2.027 176.625 174.600 -0.003 0.000 1.030 643 S CA 1.389 59.588 58.200 -0.002 0.000 0.999 643 S CB -1.095 62.102 63.200 -0.005 0.000 0.844 643 S HN 0.375 nan 8.310 nan 0.000 0.459 644 L N 1.328 122.547 121.223 -0.006 0.000 2.056 644 L HA 0.165 4.504 4.340 -0.002 0.000 0.207 644 L C 2.324 179.192 176.870 -0.003 0.000 1.078 644 L CA 1.498 56.334 54.840 -0.007 0.000 0.749 644 L CB -0.580 41.473 42.059 -0.011 0.000 0.901 644 L HN 0.342 nan 8.230 nan 0.000 0.433 645 L N -1.546 119.676 121.223 -0.001 0.000 2.093 645 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 645 L C 2.446 179.319 176.870 0.004 0.000 1.085 645 L CA 0.910 55.751 54.840 0.002 0.000 0.755 645 L CB -0.491 41.570 42.059 0.004 0.000 0.904 645 L HN 0.284 nan 8.230 nan 0.000 0.435 646 L N -0.401 120.825 121.223 0.004 0.000 2.046 646 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 646 L C 2.873 179.746 176.870 0.005 0.000 1.077 646 L CA 1.236 56.079 54.840 0.005 0.000 0.747 646 L CB -0.414 41.648 42.059 0.004 0.000 0.896 646 L HN 0.236 nan 8.230 nan 0.000 0.432 647 R N 0.142 120.643 120.500 0.002 0.000 2.081 647 R HA -0.245 4.094 4.340 -0.002 0.000 0.235 647 R C 2.225 178.528 176.300 0.004 0.000 1.131 647 R CA 1.850 57.950 56.100 0.001 0.000 0.960 647 R CB -0.077 30.221 30.300 -0.004 0.000 0.856 647 R HN 0.198 nan 8.270 nan 0.000 0.436 648 E N 0.379 120.582 120.200 0.005 0.000 2.072 648 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 648 E C 1.681 178.290 176.600 0.015 0.000 0.985 648 E CA 1.670 58.075 56.400 0.009 0.000 0.801 648 E CB -0.217 29.486 29.700 0.006 0.000 0.750 648 E HN 0.445 nan 8.360 nan 0.000 0.452 649 A N 0.876 123.703 122.820 0.013 0.000 1.902 649 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 649 A C 2.471 180.069 177.584 0.024 0.000 1.181 649 A CA 2.131 54.178 52.037 0.016 0.000 0.623 649 A CB -1.114 17.893 19.000 0.012 0.000 0.818 649 A HN 0.390 nan 8.150 nan 0.000 0.443 650 A N -0.169 122.665 122.820 0.023 0.000 1.908 650 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 650 A C 2.181 179.800 177.584 0.057 0.000 1.181 650 A CA 1.579 53.636 52.037 0.033 0.000 0.627 650 A CB -0.615 18.397 19.000 0.020 0.000 0.818 650 A HN 0.487 nan 8.150 nan 0.000 0.445 651 L N -1.026 120.225 121.223 0.046 0.000 2.017 651 L HA -0.254 4.085 4.340 -0.002 0.000 0.208 651 L C 2.927 179.860 176.870 0.106 0.000 1.073 651 L CA 1.759 56.641 54.840 0.070 0.000 0.745 651 L CB -0.798 41.284 42.059 0.037 0.000 0.894 651 L HN 0.518 nan 8.230 nan 0.000 0.432 652 Q N -0.580 119.257 119.800 0.061 0.000 2.124 652 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 652 Q C 2.340 178.362 176.000 0.038 0.000 0.977 652 Q CA 1.289 57.119 55.803 0.045 0.000 0.850 652 Q CB -0.129 28.624 28.738 0.025 0.000 0.901 652 Q HN 0.367 nan 8.270 nan 0.000 0.429 653 V N 0.389 120.330 119.914 0.045 0.000 2.343 653 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 653 V C 2.176 178.289 176.094 0.033 0.000 1.051 653 V CA 2.300 64.619 62.300 0.032 0.000 1.036 653 V CB -0.697 31.147 31.823 0.035 0.000 0.654 653 V HN 0.469 nan 8.190 nan 0.000 0.451 654 H N 0.215 119.284 119.070 -0.000 0.000 2.353 654 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 654 H C 2.047 177.375 175.328 -0.000 0.000 1.090 654 H CA 2.236 58.284 56.048 -0.000 0.000 1.327 654 H CB -0.267 29.495 29.762 -0.000 0.000 1.383 654 H HN 0.388 nan 8.280 nan 0.000 0.508 655 I N 0.462 120.927 120.570 -0.174 0.000 2.226 655 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 655 I C 2.755 178.771 176.117 -0.167 0.000 1.100 655 I CA 1.111 62.296 61.300 -0.191 0.000 1.374 655 I CB -0.545 37.447 38.000 -0.013 0.000 1.057 655 I HN 0.503 nan 8.210 nan 0.000 0.413 656 A N 0.069 122.831 122.820 -0.097 0.000 1.930 656 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 656 A C 2.263 179.794 177.584 -0.088 0.000 1.175 656 A CA 1.371 53.365 52.037 -0.070 0.000 0.627 656 A CB -0.531 18.447 19.000 -0.037 0.000 0.815 656 A HN 0.461 nan 8.150 nan 0.000 0.443 657 Q N -1.083 118.651 119.800 -0.111 0.000 2.084 657 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 657 Q C 2.353 178.279 176.000 -0.124 0.000 0.978 657 Q CA 1.612 57.356 55.803 -0.097 0.000 0.844 657 Q CB -0.158 28.534 28.738 -0.078 0.000 0.898 657 Q HN 0.688 nan 8.270 nan 0.000 0.426 658 R N 0.577 120.945 120.500 -0.220 0.000 2.092 658 R HA -0.140 4.199 4.340 -0.002 0.000 0.231 658 R C 1.368 177.604 176.300 -0.107 0.000 1.119 658 R CA 1.507 57.495 56.100 -0.186 0.000 0.970 658 R CB 0.140 30.259 30.300 -0.301 0.000 0.864 658 R HN 0.181 nan 8.270 nan 0.000 0.440 659 D N 0.198 120.538 120.400 -0.100 0.000 2.117 659 D HA -0.103 4.536 4.640 -0.002 0.000 0.198 659 D C 1.603 177.876 176.300 -0.045 0.000 0.982 659 D CA 1.525 55.489 54.000 -0.060 0.000 0.828 659 D CB -0.175 40.594 40.800 -0.051 0.000 0.967 659 D HN 0.377 nan 8.370 nan 0.000 0.464 660 A N 0.513 123.304 122.820 -0.047 0.000 2.066 660 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 660 A C 1.584 179.151 177.584 -0.028 0.000 1.157 660 A CA 0.369 52.386 52.037 -0.033 0.000 0.670 660 A CB -0.186 18.796 19.000 -0.030 0.000 0.804 660 A HN 0.074 nan 8.150 nan 0.000 0.453 661 R N 0.000 120.480 120.500 -0.034 0.000 2.786 661 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 661 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 661 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 661 R HN 0.000 nan 8.270 nan 0.000 0.535