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_A 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 0.000 174.596 174.600 -0.006 0.000 1.055 628 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 628 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 629 P HA -0.077 nan 4.420 nan 0.000 0.217 629 P C 1.810 179.179 177.300 0.116 0.000 1.151 629 P CA 2.970 66.042 63.100 -0.045 0.000 0.849 629 P CB -0.193 31.408 31.700 -0.165 0.000 0.787 630 K N -0.164 120.269 120.400 0.055 0.000 2.009 630 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 630 K C 2.278 178.912 176.600 0.057 0.000 1.049 630 K CA 2.002 58.322 56.287 0.054 0.000 0.929 630 K CB -1.797 30.718 32.500 0.025 0.000 0.714 630 K HN 0.195 nan 8.250 nan 0.000 0.440 631 A N 0.572 123.421 122.820 0.049 0.000 1.877 631 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 631 A C 2.387 180.013 177.584 0.069 0.000 1.186 631 A CA 1.644 53.709 52.037 0.046 0.000 0.620 631 A CB -0.360 18.661 19.000 0.036 0.000 0.822 631 A HN 0.358 nan 8.150 nan 0.000 0.443 632 L N -0.356 120.932 121.223 0.109 0.000 1.990 632 L HA -0.257 4.082 4.340 -0.000 0.000 0.213 632 L C 2.641 179.591 176.870 0.132 0.000 1.072 632 L CA 2.345 57.282 54.840 0.162 0.000 0.755 632 L CB -1.525 40.708 42.059 0.290 0.000 0.889 632 L HN 0.502 nan 8.230 nan 0.000 0.432 633 Q N -1.351 118.543 119.800 0.157 0.000 2.152 633 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 633 Q C 2.396 178.371 176.000 -0.042 0.000 0.985 633 Q CA 2.582 58.382 55.803 -0.005 0.000 0.863 633 Q CB -0.108 28.641 28.738 0.019 0.000 0.904 633 Q HN 0.727 nan 8.270 nan 0.000 0.422 634 Q N 0.881 120.689 119.800 0.013 0.000 1.965 634 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 634 Q C 1.961 177.985 176.000 0.040 0.000 0.981 634 Q CA 1.832 57.645 55.803 0.018 0.000 0.834 634 Q CB -0.652 28.101 28.738 0.024 0.000 0.900 634 Q HN 0.085 nan 8.270 nan 0.000 0.426 635 K N 0.069 120.496 120.400 0.044 0.000 2.074 635 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 635 K C 2.022 178.653 176.600 0.051 0.000 1.048 635 K CA 1.489 57.802 56.287 0.044 0.000 0.926 635 K CB -1.107 31.421 32.500 0.045 0.000 0.713 635 K HN 0.452 nan 8.250 nan 0.000 0.444 636 I N 0.010 120.612 120.570 0.053 0.000 2.151 636 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 636 I C 2.198 178.397 176.117 0.138 0.000 1.080 636 I CA 1.783 63.120 61.300 0.063 0.000 1.339 636 I CB -0.914 37.094 38.000 0.013 0.000 1.039 636 I HN 0.385 nan 8.210 nan 0.000 0.409 637 H N 0.420 119.467 119.070 -0.040 0.000 2.428 637 H HA 0.043 4.598 4.556 -0.000 0.000 0.296 637 H C 2.321 177.628 175.328 -0.034 0.000 1.062 637 H CA 1.659 57.684 56.048 -0.039 0.000 1.350 637 H CB -0.693 29.048 29.762 -0.034 0.000 1.403 637 H HN 0.620 nan 8.280 nan 0.000 0.533 638 E N 1.563 121.815 120.200 0.087 0.000 2.023 638 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 638 E C 2.316 178.909 176.600 -0.012 0.000 1.003 638 E CA 1.489 57.905 56.400 0.026 0.000 0.809 638 E CB -0.919 28.795 29.700 0.024 0.000 0.755 638 E HN 0.397 nan 8.360 nan 0.000 0.449 639 L N -0.085 121.135 121.223 -0.006 0.000 2.083 639 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 639 L C 2.785 179.622 176.870 -0.055 0.000 1.083 639 L CA 1.905 56.729 54.840 -0.027 0.000 0.752 639 L CB -0.653 41.399 42.059 -0.012 0.000 0.899 639 L HN 0.444 nan 8.230 nan 0.000 0.433 640 E N -0.003 120.161 120.200 -0.059 0.000 2.209 640 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 640 E C 2.081 178.609 176.600 -0.121 0.000 0.993 640 E CA 0.975 57.314 56.400 -0.101 0.000 0.819 640 E CB -0.086 29.519 29.700 -0.159 0.000 0.745 640 E HN 0.558 nan 8.360 nan 0.000 0.477 641 G N 0.887 109.618 108.800 -0.115 0.000 2.459 641 G HA2 0.056 4.016 3.960 -0.000 0.000 0.213 641 G HA3 0.056 4.016 3.960 -0.000 0.000 0.213 641 G C 0.921 175.743 174.900 -0.130 0.000 1.155 641 G CA 0.597 45.629 45.100 -0.113 0.000 0.811 641 G HN 0.277 nan 8.290 nan 0.000 0.534 646 H N 1.217 120.274 119.070 -0.021 0.000 2.265 646 H HA 0.127 4.683 4.556 -0.001 0.000 0.295 646 H C 2.223 177.518 175.328 -0.055 0.000 1.084 646 H CA 2.384 58.406 56.048 -0.043 0.000 1.261 646 H CB -0.997 28.746 29.762 -0.031 0.000 1.360 646 H HN 0.602 nan 8.280 nan 0.000 0.487 647 A N 0.582 123.510 122.820 0.179 0.000 1.927 647 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 647 A C 2.537 180.209 177.584 0.147 0.000 1.185 647 A CA 2.700 54.881 52.037 0.239 0.000 0.639 647 A CB -1.126 18.031 19.000 0.262 0.000 0.820 647 A HN 0.433 nan 8.150 nan 0.000 0.451 648 Q N 0.431 120.279 119.800 0.080 0.000 2.096 648 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 648 Q C 1.301 177.305 176.000 0.007 0.000 0.982 648 Q CA 1.835 57.664 55.803 0.043 0.000 0.850 648 Q CB -0.819 27.930 28.738 0.017 0.000 0.901 648 Q HN 0.914 nan 8.270 nan 0.000 0.422 649 N N 0.237 118.924 118.700 -0.021 0.000 2.313 649 N HA 0.167 4.907 4.740 -0.000 0.000 0.207 649 N C 0.607 176.009 175.510 -0.181 0.000 1.141 649 N CA 0.565 53.576 53.050 -0.065 0.000 0.830 649 N CB 0.400 38.863 38.487 -0.040 0.000 1.008 649 N HN 0.405 nan 8.380 nan 0.000 0.481 650 L N -0.547 120.505 121.223 -0.285 0.000 4.884 650 L HA -0.251 4.089 4.340 -0.000 0.000 0.430 650 L C -0.265 175.860 176.870 -1.242 0.000 1.087 650 L CA 0.859 55.233 54.840 -0.777 0.000 1.033 650 L CB -1.661 40.170 42.059 -0.380 0.000 2.030 650 L HN 0.259 nan 8.230 nan 0.000 0.762 651 E N 0.861 120.668 120.200 -0.656 0.000 2.323 651 E HA 0.127 4.477 4.350 -0.000 0.000 0.313 651 E C 0.644 176.987 176.600 -0.428 0.000 1.236 651 E CA -0.252 55.863 56.400 -0.474 0.000 1.333 651 E CB 0.061 29.593 29.700 -0.281 0.000 1.138 651 E HN 0.237 nan 8.360 nan 0.000 0.492 652 F N 0.472 120.403 119.950 -0.031 0.000 2.005 652 F HA 0.035 4.561 4.527 -0.001 0.000 0.202 652 F C 1.900 177.668 175.800 -0.054 0.000 0.814 652 F CA -0.256 57.729 58.000 -0.025 0.000 1.157 652 F CB -0.579 38.414 39.000 -0.012 0.000 2.099 652 F HN 0.215 nan 8.300 nan 0.000 0.599 653 E N -0.674 119.627 120.200 0.169 0.000 3.871 653 E HA -0.343 4.007 4.350 -0.000 0.000 0.238 653 E C 1.695 178.305 176.600 0.015 0.000 1.237 653 E CA 1.806 58.237 56.400 0.053 0.000 2.074 653 E CB -1.287 28.414 29.700 0.001 0.000 1.805 653 E HN 0.672 nan 8.360 nan 0.000 0.314 654 E N 1.603 121.763 120.200 -0.067 0.000 2.086 654 E HA -0.330 4.019 4.350 -0.000 0.000 0.205 654 E C 2.197 178.838 176.600 0.068 0.000 1.027 654 E CA 1.844 58.193 56.400 -0.085 0.000 0.830 654 E CB -0.628 28.810 29.700 -0.437 0.000 0.751 654 E HN 0.478 nan 8.360 nan 0.000 0.456 655 A N 2.304 125.192 122.820 0.113 0.000 1.915 655 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 655 A C 2.589 180.236 177.584 0.104 0.000 1.198 655 A CA 3.188 55.335 52.037 0.184 0.000 0.647 655 A CB -0.976 18.192 19.000 0.281 0.000 0.825 655 A HN 0.464 nan 8.150 nan 0.000 0.456 656 A N -0.397 122.476 122.820 0.089 0.000 1.873 656 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 656 A C 2.143 179.741 177.584 0.024 0.000 1.186 656 A CA 1.753 53.818 52.037 0.046 0.000 0.616 656 A CB -0.712 18.319 19.000 0.052 0.000 0.823 656 A HN 0.729 nan 8.150 nan 0.000 0.442 657 Q N -0.047 119.771 119.800 0.030 0.000 2.050 657 Q HA -0.046 4.293 4.340 -0.000 0.000 0.202 657 Q C 1.971 177.979 176.000 0.012 0.000 0.980 657 Q CA 1.606 57.422 55.803 0.022 0.000 0.840 657 Q CB -0.519 28.232 28.738 0.023 0.000 0.898 657 Q HN 0.635 nan 8.270 nan 0.000 0.424 658 I N 0.940 121.529 120.570 0.032 0.000 2.264 658 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 658 I C 2.758 178.846 176.117 -0.049 0.000 1.111 658 I CA 1.233 62.543 61.300 0.016 0.000 1.382 658 I CB -0.492 37.540 38.000 0.055 0.000 1.060 658 I HN 0.285 nan 8.210 nan 0.000 0.418 659 R N 1.440 121.895 120.500 -0.075 0.000 2.105 659 R HA -0.212 4.127 4.340 -0.000 0.000 0.239 659 R C 1.453 177.492 176.300 -0.436 0.000 1.135 659 R CA 2.394 58.369 56.100 -0.209 0.000 0.967 659 R CB -0.166 30.040 30.300 -0.157 0.000 0.861 659 R HN 0.413 nan 8.270 nan 0.000 0.442 660 D N -0.349 119.914 120.400 -0.228 0.000 2.289 660 D HA -0.065 4.575 4.640 -0.000 0.000 0.207 660 D C 1.882 178.175 176.300 -0.012 0.000 0.966 660 D CA 0.370 54.299 54.000 -0.117 0.000 0.868 660 D CB 0.047 40.915 40.800 0.113 0.000 0.943 660 D HN 0.264 nan 8.370 nan 0.000 0.514 661 Q N 0.301 120.085 119.800 -0.027 0.000 2.030 661 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 661 Q C 2.148 178.154 176.000 0.011 0.000 0.986 661 Q CA 0.935 56.743 55.803 0.009 0.000 0.843 661 Q CB -0.262 28.480 28.738 0.007 0.000 0.904 661 Q HN 0.333 nan 8.270 nan 0.000 0.420 662 L N 0.155 121.352 121.223 -0.044 0.000 2.129 662 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 662 L C 2.382 179.275 176.870 0.038 0.000 1.087 662 L CA 1.173 55.993 54.840 -0.033 0.000 0.757 662 L CB -0.407 41.598 42.059 -0.090 0.000 0.896 662 L HN 0.319 nan 8.230 nan 0.000 0.434 663 H N -1.094 117.989 119.070 0.022 0.000 2.319 663 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 663 H C 2.294 177.639 175.328 0.029 0.000 1.092 663 H CA 1.373 57.434 56.048 0.022 0.000 1.302 663 H CB -0.165 29.609 29.762 0.019 0.000 1.373 663 H HN 0.308 nan 8.280 nan 0.000 0.497 664 Q N 0.438 120.334 119.800 0.158 0.000 2.016 664 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 664 Q C 2.622 178.682 176.000 0.100 0.000 0.978 664 Q CA 0.727 56.593 55.803 0.106 0.000 0.833 664 Q CB -0.428 28.357 28.738 0.080 0.000 0.895 664 Q HN 0.283 nan 8.270 nan 0.000 0.427 665 L N 0.608 121.887 121.223 0.092 0.000 2.051 665 L HA -0.242 4.098 4.340 -0.000 0.000 0.214 665 L C 2.523 179.474 176.870 0.134 0.000 1.076 665 L CA 1.656 56.556 54.840 0.100 0.000 0.758 665 L CB -0.708 41.397 42.059 0.077 0.000 0.890 665 L HN 0.092 nan 8.230 nan 0.000 0.433 666 R N -0.196 120.367 120.500 0.106 0.000 2.094 666 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 666 R C 2.312 178.715 176.300 0.171 0.000 1.137 666 R CA 1.538 57.699 56.100 0.101 0.000 0.943 666 R CB -0.508 29.837 30.300 0.075 0.000 0.850 666 R HN 0.446 nan 8.270 nan 0.000 0.433 667 E N -0.204 120.074 120.200 0.129 0.000 2.038 667 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 667 E C 1.942 178.610 176.600 0.112 0.000 1.000 667 E CA 1.443 57.907 56.400 0.107 0.000 0.803 667 E CB -0.141 29.604 29.700 0.074 0.000 0.750 667 E HN 0.268 nan 8.360 nan 0.000 0.448 668 L N 0.196 121.486 121.223 0.111 0.000 2.083 668 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 668 L C 2.410 179.341 176.870 0.103 0.000 1.083 668 L CA 0.855 55.747 54.840 0.087 0.000 0.752 668 L CB -0.535 41.571 42.059 0.078 0.000 0.899 668 L HN 0.192 nan 8.230 nan 0.000 0.433 669 F N 1.190 121.149 119.950 0.016 0.000 2.000 669 F HA -0.330 4.197 4.527 0.001 0.000 0.296 669 F C 2.676 178.480 175.800 0.008 0.000 1.159 669 F CA 2.232 60.238 58.000 0.011 0.000 1.183 669 F CB -0.477 38.531 39.000 0.013 0.000 0.959 669 F HN -0.219 nan 8.300 nan 0.000 0.490 670 I N 0.673 121.404 120.570 0.268 0.000 2.229 670 I HA -0.379 3.791 4.170 -0.000 0.000 0.250 670 I C 2.764 178.879 176.117 -0.004 0.000 1.096 670 I CA 1.148 62.526 61.300 0.130 0.000 1.358 670 I CB -2.433 35.662 38.000 0.158 0.000 1.047 670 I HN 0.548 nan 8.210 nan 0.000 0.422 671 A N 0.138 122.963 122.820 0.007 0.000 1.845 671 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 671 A C 2.111 179.654 177.584 -0.067 0.000 1.195 671 A CA 1.389 53.415 52.037 -0.018 0.000 0.616 671 A CB -0.934 18.069 19.000 0.004 0.000 0.832 671 A HN 0.807 nan 8.150 nan 0.000 0.443 672 A N 0.309 123.068 122.820 -0.101 0.000 2.916 672 A HA 0.521 4.840 4.320 -0.000 0.000 0.254 672 A C 0.462 177.893 177.584 -0.256 0.000 1.544 672 A CA 0.513 52.465 52.037 -0.141 0.000 1.224 672 A CB -1.063 17.870 19.000 -0.111 0.000 1.012 672 A HN 0.617 nan 8.150 nan 0.000 0.636 673 S N 0.000 115.560 115.700 -0.233 0.000 2.498 673 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 673 S CA 0.000 58.040 58.200 -0.267 0.000 1.107 673 S CB 0.000 62.952 63.200 -0.413 0.000 0.593 673 S HN 0.000 nan 8.310 nan 0.000 0.517