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 1qoj_1_B DATA FIRST_RESID 628 DATA SEQUENCE SPKALQQKIH ELEGLXXQHA QNLEFEEAAQ IRDQLHQLRE LFIAAS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 628 S C 0.000 174.605 174.600 0.009 0.000 1.055 628 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 628 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 629 P HA -0.077 nan 4.420 nan 0.000 0.217 629 P C 1.755 179.221 177.300 0.277 0.000 1.151 629 P CA 2.978 66.013 63.100 -0.108 0.000 0.849 629 P CB -0.178 31.287 31.700 -0.392 0.000 0.787 630 K N -0.182 120.296 120.400 0.131 0.000 2.002 630 K HA -0.047 4.274 4.320 0.000 0.000 0.209 630 K C 2.286 178.951 176.600 0.107 0.000 1.048 630 K CA 1.886 58.249 56.287 0.127 0.000 0.930 630 K CB -1.775 30.767 32.500 0.070 0.000 0.714 630 K HN 0.173 nan 8.250 nan 0.000 0.438 631 A N 0.696 123.564 122.820 0.080 0.000 1.883 631 A HA 0.002 4.322 4.320 0.000 0.000 0.217 631 A C 2.385 180.012 177.584 0.072 0.000 1.186 631 A CA 1.728 53.802 52.037 0.061 0.000 0.624 631 A CB -0.387 18.639 19.000 0.043 0.000 0.822 631 A HN 0.362 nan 8.150 nan 0.000 0.444 632 L N -0.163 121.137 121.223 0.129 0.000 1.971 632 L HA -0.232 4.108 4.340 0.000 0.000 0.215 632 L C 2.661 179.545 176.870 0.024 0.000 1.072 632 L CA 2.074 57.004 54.840 0.150 0.000 0.758 632 L CB -1.525 40.755 42.059 0.369 0.000 0.889 632 L HN 0.496 nan 8.230 nan 0.000 0.433 633 Q N -0.973 118.847 119.800 0.033 0.000 2.135 633 Q HA -0.296 4.045 4.340 0.000 0.000 0.204 633 Q C 2.261 178.160 176.000 -0.169 0.000 0.981 633 Q CA 2.490 58.131 55.803 -0.269 0.000 0.856 633 Q CB 0.087 28.746 28.738 -0.131 0.000 0.902 633 Q HN 0.772 nan 8.270 nan 0.000 0.425 634 Q N 0.800 120.586 119.800 -0.023 0.000 1.965 634 Q HA -0.174 4.167 4.340 0.000 0.000 0.200 634 Q C 1.993 177.994 176.000 0.003 0.000 0.981 634 Q CA 1.937 57.749 55.803 0.015 0.000 0.834 634 Q CB -1.003 27.755 28.738 0.032 0.000 0.900 634 Q HN 0.190 nan 8.270 nan 0.000 0.426 635 K N -0.541 119.856 120.400 -0.006 0.000 2.032 635 K HA -0.094 4.226 4.320 0.000 0.000 0.209 635 K C 2.334 178.914 176.600 -0.034 0.000 1.048 635 K CA 1.288 57.570 56.287 -0.009 0.000 0.927 635 K CB -1.271 31.227 32.500 -0.004 0.000 0.712 635 K HN 0.613 nan 8.250 nan 0.000 0.441 636 I N 0.319 120.835 120.570 -0.090 0.000 2.145 636 I HA -0.258 3.913 4.170 0.000 0.000 0.244 636 I C 2.519 178.574 176.117 -0.103 0.000 1.075 636 I CA 2.026 63.233 61.300 -0.155 0.000 1.332 636 I CB -1.048 36.755 38.000 -0.329 0.000 1.033 636 I HN 0.550 nan 8.210 nan 0.000 0.410 637 H N -0.462 118.562 119.070 -0.077 0.000 2.436 637 H HA -0.051 4.505 4.556 0.000 0.000 0.294 637 H C 2.252 177.555 175.328 -0.042 0.000 1.048 637 H CA 1.489 57.498 56.048 -0.065 0.000 1.353 637 H CB -0.438 29.286 29.762 -0.063 0.000 1.414 637 H HN 0.658 nan 8.280 nan 0.000 0.536 638 E N 1.210 121.462 120.200 0.087 0.000 2.023 638 E HA -0.159 4.191 4.350 0.000 0.000 0.196 638 E C 1.998 178.614 176.600 0.026 0.000 1.003 638 E CA 1.103 57.530 56.400 0.045 0.000 0.809 638 E CB -0.289 29.428 29.700 0.029 0.000 0.755 638 E HN 0.321 nan 8.360 nan 0.000 0.449 639 L N 0.603 121.830 121.223 0.007 0.000 2.081 639 L HA -0.204 4.136 4.340 0.000 0.000 0.212 639 L C 2.609 179.468 176.870 -0.019 0.000 1.080 639 L CA 1.783 56.612 54.840 -0.019 0.000 0.754 639 L CB -0.667 41.367 42.059 -0.042 0.000 0.893 639 L HN 0.325 nan 8.230 nan 0.000 0.433 640 E N -0.290 119.913 120.200 0.006 0.000 2.209 640 E HA -0.186 4.164 4.350 0.000 0.000 0.196 640 E C 2.059 178.663 176.600 0.007 0.000 0.993 640 E CA 0.998 57.404 56.400 0.010 0.000 0.819 640 E CB -0.089 29.648 29.700 0.061 0.000 0.745 640 E HN 0.582 nan 8.360 nan 0.000 0.477 641 G N 0.435 109.244 108.800 0.014 0.000 2.486 641 G HA2 -0.021 3.939 3.960 0.000 0.000 0.210 641 G HA3 -0.021 3.939 3.960 0.000 0.000 0.210 641 G C 0.738 175.661 174.900 0.039 0.000 1.168 641 G CA -0.345 44.767 45.100 0.019 0.000 0.820 641 G HN 0.077 nan 8.290 nan 0.000 0.544 646 H N 1.865 120.923 119.070 -0.020 0.000 2.265 646 H HA 0.217 4.773 4.556 0.000 0.000 0.295 646 H C 2.337 177.620 175.328 -0.074 0.000 1.084 646 H CA 2.850 58.868 56.048 -0.050 0.000 1.261 646 H CB -0.801 28.938 29.762 -0.039 0.000 1.360 646 H HN 0.614 nan 8.280 nan 0.000 0.487 647 A N 0.546 123.465 122.820 0.165 0.000 1.940 647 A HA -0.372 3.949 4.320 0.000 0.000 0.221 647 A C 2.332 179.997 177.584 0.136 0.000 1.190 647 A CA 2.387 54.552 52.037 0.213 0.000 0.647 647 A CB -0.783 18.360 19.000 0.240 0.000 0.821 647 A HN 0.463 nan 8.150 nan 0.000 0.457 648 Q N 0.501 120.349 119.800 0.080 0.000 2.096 648 Q HA -0.123 4.218 4.340 0.000 0.000 0.204 648 Q C 0.891 176.883 176.000 -0.014 0.000 0.982 648 Q CA 1.907 57.736 55.803 0.044 0.000 0.850 648 Q CB -0.250 28.505 28.738 0.028 0.000 0.901 648 Q HN 0.759 nan 8.270 nan 0.000 0.422 649 N N 0.257 118.915 118.700 -0.070 0.000 2.322 649 N HA 0.064 4.804 4.740 0.000 0.000 0.216 649 N C -0.007 175.365 175.510 -0.230 0.000 1.144 649 N CA 0.292 53.269 53.050 -0.123 0.000 0.830 649 N CB 0.539 38.944 38.487 -0.136 0.000 1.034 649 N HN 0.272 nan 8.380 nan 0.000 0.484 650 L N -0.637 120.372 121.223 -0.356 0.000 4.884 650 L HA -0.252 4.088 4.340 0.000 0.000 0.430 650 L C -0.232 175.919 176.870 -1.197 0.000 1.087 650 L CA 0.914 55.243 54.840 -0.851 0.000 1.033 650 L CB -1.727 40.111 42.059 -0.368 0.000 2.030 650 L HN 0.279 nan 8.230 nan 0.000 0.762 651 E N 0.829 120.642 120.200 -0.645 0.000 2.323 651 E HA 0.146 4.496 4.350 0.000 0.000 0.313 651 E C 0.635 177.048 176.600 -0.311 0.000 1.236 651 E CA -0.259 55.919 56.400 -0.370 0.000 1.333 651 E CB 0.052 29.679 29.700 -0.122 0.000 1.138 651 E HN 0.225 nan 8.360 nan 0.000 0.492 652 F N 0.582 120.563 119.950 0.053 0.000 1.983 652 F HA 0.029 4.556 4.527 0.000 0.000 0.219 652 F C 1.829 177.649 175.800 0.034 0.000 0.907 652 F CA -0.260 57.763 58.000 0.038 0.000 1.180 652 F CB -0.445 38.569 39.000 0.023 0.000 2.003 652 F HN 0.215 nan 8.300 nan 0.000 0.563 653 E N -0.958 119.378 120.200 0.226 0.000 3.867 653 E HA -0.343 4.008 4.350 0.000 0.000 0.227 653 E C 1.560 178.199 176.600 0.065 0.000 1.216 653 E CA 1.563 58.030 56.400 0.113 0.000 2.109 653 E CB -1.371 28.383 29.700 0.089 0.000 1.809 653 E HN 0.646 nan 8.360 nan 0.000 0.324 654 E N 1.919 122.153 120.200 0.056 0.000 2.068 654 E HA -0.343 4.007 4.350 0.000 0.000 0.207 654 E C 2.174 178.719 176.600 -0.092 0.000 1.032 654 E CA 2.019 58.416 56.400 -0.005 0.000 0.839 654 E CB -0.705 29.063 29.700 0.113 0.000 0.758 654 E HN 0.498 nan 8.360 nan 0.000 0.457 655 A N 2.266 125.080 122.820 -0.010 0.000 1.903 655 A HA -0.174 4.147 4.320 0.000 0.000 0.219 655 A C 2.591 180.173 177.584 -0.003 0.000 1.191 655 A CA 3.181 55.225 52.037 0.012 0.000 0.638 655 A CB -0.959 18.170 19.000 0.215 0.000 0.823 655 A HN 0.468 nan 8.150 nan 0.000 0.451 656 A N -0.374 122.471 122.820 0.041 0.000 1.873 656 A HA -0.179 4.142 4.320 0.000 0.000 0.215 656 A C 2.167 179.738 177.584 -0.022 0.000 1.186 656 A CA 1.591 53.637 52.037 0.016 0.000 0.616 656 A CB -0.679 18.346 19.000 0.043 0.000 0.823 656 A HN 0.719 nan 8.150 nan 0.000 0.442 657 Q N -0.360 119.426 119.800 -0.023 0.000 2.050 657 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 657 Q C 2.138 178.097 176.000 -0.069 0.000 0.980 657 Q CA 1.923 57.707 55.803 -0.033 0.000 0.840 657 Q CB -0.821 27.902 28.738 -0.024 0.000 0.898 657 Q HN 0.497 nan 8.270 nan 0.000 0.424 658 I N 1.371 121.876 120.570 -0.109 0.000 2.264 658 I HA -0.230 3.940 4.170 0.000 0.000 0.248 658 I C 2.645 178.675 176.117 -0.145 0.000 1.111 658 I CA 1.617 62.837 61.300 -0.133 0.000 1.382 658 I CB -1.286 36.597 38.000 -0.194 0.000 1.060 658 I HN 0.362 nan 8.210 nan 0.000 0.418 659 R N 0.674 121.083 120.500 -0.152 0.000 2.081 659 R HA -0.204 4.136 4.340 0.000 0.000 0.235 659 R C 1.829 177.882 176.300 -0.411 0.000 1.131 659 R CA 2.117 58.070 56.100 -0.246 0.000 0.960 659 R CB -0.485 29.716 30.300 -0.165 0.000 0.856 659 R HN 0.567 nan 8.270 nan 0.000 0.436 660 D N 0.023 120.310 120.400 -0.189 0.000 2.289 660 D HA -0.091 4.549 4.640 0.000 0.000 0.207 660 D C 1.850 178.130 176.300 -0.034 0.000 0.966 660 D CA 0.449 54.415 54.000 -0.057 0.000 0.868 660 D CB -0.018 40.834 40.800 0.086 0.000 0.943 660 D HN 0.386 nan 8.370 nan 0.000 0.514 661 Q N 0.601 120.361 119.800 -0.066 0.000 2.045 661 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 661 Q C 2.435 178.407 176.000 -0.046 0.000 0.991 661 Q CA 0.974 56.753 55.803 -0.041 0.000 0.851 661 Q CB -0.163 28.544 28.738 -0.051 0.000 0.911 661 Q HN 0.233 nan 8.270 nan 0.000 0.418 662 L N -0.019 121.136 121.223 -0.112 0.000 2.127 662 L HA -0.248 4.092 4.340 0.000 0.000 0.211 662 L C 2.373 179.219 176.870 -0.040 0.000 1.089 662 L CA 1.122 55.898 54.840 -0.107 0.000 0.757 662 L CB -0.383 41.578 42.059 -0.162 0.000 0.899 662 L HN 0.327 nan 8.230 nan 0.000 0.434 663 H N -0.713 118.349 119.070 -0.014 0.000 2.319 663 H HA -0.177 4.379 4.556 0.000 0.000 0.299 663 H C 2.301 177.629 175.328 -0.002 0.000 1.092 663 H CA 1.382 57.425 56.048 -0.008 0.000 1.302 663 H CB -0.154 29.605 29.762 -0.005 0.000 1.373 663 H HN 0.396 nan 8.280 nan 0.000 0.497 664 Q N 0.067 119.945 119.800 0.131 0.000 1.967 664 Q HA -0.121 4.220 4.340 0.000 0.000 0.202 664 Q C 2.659 178.696 176.000 0.062 0.000 0.985 664 Q CA 0.812 56.661 55.803 0.076 0.000 0.839 664 Q CB -0.545 28.224 28.738 0.052 0.000 0.906 664 Q HN 0.245 nan 8.270 nan 0.000 0.423 665 L N 0.874 122.122 121.223 0.042 0.000 2.054 665 L HA -0.302 4.039 4.340 0.000 0.000 0.220 665 L C 2.515 179.416 176.870 0.052 0.000 1.081 665 L CA 1.865 56.724 54.840 0.032 0.000 0.780 665 L CB -0.508 41.547 42.059 -0.008 0.000 0.893 665 L HN 0.115 nan 8.230 nan 0.000 0.438 666 R N -0.160 120.359 120.500 0.033 0.000 2.127 666 R HA -0.241 4.099 4.340 0.000 0.000 0.228 666 R C 2.254 178.627 176.300 0.121 0.000 1.125 666 R CA 1.972 58.096 56.100 0.041 0.000 0.904 666 R CB -0.998 29.328 30.300 0.043 0.000 0.831 666 R HN 0.569 nan 8.270 nan 0.000 0.431 667 E N 0.149 120.405 120.200 0.094 0.000 2.169 667 E HA -0.267 4.083 4.350 0.000 0.000 0.202 667 E C 1.931 178.583 176.600 0.086 0.000 1.016 667 E CA 1.682 58.131 56.400 0.082 0.000 0.817 667 E CB -0.251 29.482 29.700 0.054 0.000 0.736 667 E HN 0.328 nan 8.360 nan 0.000 0.462 668 L N -0.214 121.063 121.223 0.090 0.000 1.961 668 L HA -0.173 4.168 4.340 0.000 0.000 0.210 668 L C 2.503 179.431 176.870 0.096 0.000 1.072 668 L CA 1.665 56.550 54.840 0.075 0.000 0.749 668 L CB -0.642 41.458 42.059 0.068 0.000 0.889 668 L HN 0.255 nan 8.230 nan 0.000 0.432 669 F N 0.843 120.782 119.950 -0.018 0.000 2.063 669 F HA -0.355 4.172 4.527 0.001 0.000 0.297 669 F C 2.336 178.126 175.800 -0.017 0.000 1.099 669 F CA 1.906 59.891 58.000 -0.024 0.000 1.220 669 F CB -0.258 38.717 39.000 -0.040 0.000 0.972 669 F HN -0.029 nan 8.300 nan 0.000 0.487 670 I N -0.052 120.611 120.570 0.155 0.000 2.700 670 I HA -0.273 3.898 4.170 0.000 0.000 0.261 670 I C 2.373 178.458 176.117 -0.054 0.000 1.219 670 I CA 1.079 62.402 61.300 0.038 0.000 1.463 670 I CB -0.909 37.154 38.000 0.105 0.000 1.092 670 I HN 0.347 nan 8.210 nan 0.000 0.452 671 A N 0.332 123.125 122.820 -0.044 0.000 1.997 671 A HA 0.240 4.560 4.320 0.000 0.000 0.212 671 A C 2.457 179.987 177.584 -0.091 0.000 1.178 671 A CA 0.853 52.859 52.037 -0.052 0.000 0.698 671 A CB -0.286 18.702 19.000 -0.020 0.000 0.842 671 A HN 0.335 nan 8.150 nan 0.000 0.458 672 A N 0.115 122.856 122.820 -0.131 0.000 2.121 672 A HA 0.183 4.503 4.320 0.000 0.000 0.218 672 A C 1.555 179.019 177.584 -0.201 0.000 1.154 672 A CA 1.020 52.968 52.037 -0.148 0.000 0.679 672 A CB -0.477 18.435 19.000 -0.147 0.000 0.795 672 A HN 0.408 nan 8.150 nan 0.000 0.458 673 S N 0.000 115.536 115.700 -0.274 0.000 2.498 673 S HA 0.000 4.470 4.470 0.000 0.000 0.327 673 S CA 0.000 58.048 58.200 -0.253 0.000 1.107 673 S CB 0.000 63.017 63.200 -0.305 0.000 0.593 673 S HN 0.000 nan 8.310 nan 0.000 0.517