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 3oj3_1_I DATA FIRST_RESID 603 DATA SEQUENCE GTSKCRKAGC VYFGTPENKG FCTLCFIEYR ENK 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 603 G HA2 0.000 nan 3.960 nan 0.000 0.244 603 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 603 G C 0.000 174.933 174.900 0.056 0.000 0.946 603 G CA 0.000 45.120 45.100 0.033 0.000 0.502 604 T N -0.462 114.159 114.554 0.112 0.000 2.090 604 T HA 0.691 5.045 4.350 0.006 0.000 0.179 604 T C -0.208 174.584 174.700 0.154 0.000 0.687 604 T CA 0.866 63.044 62.100 0.129 0.000 1.523 604 T CB 1.056 70.006 68.868 0.137 0.000 3.135 604 T HN 0.296 nan 8.240 nan 0.000 0.403 605 S N 0.666 116.492 115.700 0.211 0.000 2.560 605 S HA 0.404 4.877 4.470 0.006 0.000 0.283 605 S C -1.382 173.184 174.600 -0.057 0.000 1.141 605 S CA -0.857 57.375 58.200 0.054 0.000 0.902 605 S CB 1.733 64.939 63.200 0.010 0.000 1.104 605 S HN 0.512 nan 8.310 nan 0.000 0.454 606 K N 0.575 120.821 120.400 -0.257 0.000 2.187 606 K HA 0.177 4.500 4.320 0.006 0.000 0.247 606 K C 0.394 176.893 176.600 -0.168 0.000 1.019 606 K CA -0.289 55.756 56.287 -0.404 0.000 0.893 606 K CB 0.425 32.694 32.500 -0.384 0.000 1.025 606 K HN 0.699 nan 8.250 nan 0.000 0.500 607 C N 1.802 121.038 119.300 -0.106 0.000 2.632 607 C HA 0.096 4.559 4.460 0.006 0.000 0.415 607 C C 2.126 177.125 174.990 0.015 0.000 1.332 607 C CA -0.198 58.839 59.018 0.031 0.000 1.874 607 C CB -0.560 27.270 27.740 0.150 0.000 2.596 607 C HN 0.892 nan 8.230 nan 0.000 0.590 608 R N 2.779 123.254 120.500 -0.043 0.000 2.211 608 R HA -0.132 4.211 4.340 0.006 0.000 0.240 608 R C 0.886 177.225 176.300 0.064 0.000 1.144 608 R CA 1.379 57.407 56.100 -0.120 0.000 0.992 608 R CB -0.123 29.862 30.300 -0.525 0.000 0.869 608 R HN 0.768 nan 8.270 nan 0.000 0.462 609 K N 0.158 120.698 120.400 0.234 0.000 2.297 609 K HA 0.200 4.523 4.320 0.006 0.000 0.286 609 K C 0.550 177.218 176.600 0.114 0.000 1.053 609 K CA 0.287 56.717 56.287 0.237 0.000 0.940 609 K CB 0.836 33.497 32.500 0.267 0.000 1.019 609 K HN 0.206 nan 8.250 nan 0.000 0.475 610 A N 3.835 126.706 122.820 0.085 0.000 5.222 610 A HA -0.281 4.042 4.320 0.006 0.000 0.408 610 A C 1.013 178.611 177.584 0.024 0.000 1.507 610 A CA 1.814 53.879 52.037 0.047 0.000 0.959 610 A CB -1.958 17.069 19.000 0.046 0.000 1.542 610 A HN 0.977 nan 8.150 nan 0.000 0.478 611 G N -1.896 106.915 108.800 0.018 0.000 4.464 611 G HA2 0.427 4.391 3.960 0.006 0.000 0.297 611 G HA3 0.427 4.391 3.960 0.006 0.000 0.297 611 G C -0.218 174.678 174.900 -0.007 0.000 1.342 611 G CA 0.642 45.739 45.100 -0.004 0.000 1.335 611 G HN 1.151 nan 8.290 nan 0.000 0.609 612 C N 1.062 120.366 119.300 0.006 0.000 2.435 612 C HA 0.309 4.773 4.460 0.006 0.000 0.375 612 C C 1.795 176.740 174.990 -0.076 0.000 1.281 612 C CA -0.386 58.647 59.018 0.025 0.000 1.963 612 C CB 0.482 28.291 27.740 0.114 0.000 2.490 612 C HN 0.401 nan 8.230 nan 0.000 0.557 613 V N 5.752 125.556 119.914 -0.185 0.000 3.380 613 V HA -0.003 4.120 4.120 0.006 0.000 0.268 613 V C 0.187 175.993 176.094 -0.480 0.000 1.168 613 V CA 1.095 63.158 62.300 -0.395 0.000 1.156 613 V CB -1.473 30.001 31.823 -0.581 0.000 0.785 613 V HN 0.805 nan 8.190 nan 0.000 0.487 614 Y N -1.821 118.498 120.300 0.032 0.000 2.596 614 Y HA 0.613 5.166 4.550 0.004 0.000 0.326 614 Y C -0.129 175.803 175.900 0.054 0.000 1.167 614 Y CA -1.759 56.432 58.100 0.152 0.000 1.246 614 Y CB 0.791 39.342 38.460 0.152 0.000 1.347 614 Y HN -0.079 nan 8.280 nan 0.000 0.515 615 F N 0.453 120.532 119.950 0.214 0.000 2.420 615 F HA 0.558 5.090 4.527 0.008 0.000 0.342 615 F C 0.894 176.752 175.800 0.098 0.000 1.113 615 F CA -0.628 57.439 58.000 0.111 0.000 1.059 615 F CB 0.976 40.020 39.000 0.074 0.000 1.128 615 F HN 0.565 nan 8.300 nan 0.000 0.475 616 G N 0.609 109.509 108.800 0.166 0.000 2.535 616 G HA2 0.492 4.455 3.960 0.006 0.000 0.282 616 G HA3 0.492 4.455 3.960 0.006 0.000 0.282 616 G C -0.949 174.001 174.900 0.084 0.000 1.350 616 G CA -0.328 44.836 45.100 0.107 0.000 1.039 616 G HN 0.619 nan 8.290 nan 0.000 0.509 617 T N -1.229 113.336 114.554 0.018 0.000 3.097 617 T HA 0.464 4.817 4.350 0.006 0.000 0.332 617 T C -2.124 172.538 174.700 -0.063 0.000 1.269 617 T CA -0.904 61.187 62.100 -0.014 0.000 1.076 617 T CB 1.934 70.790 68.868 -0.022 0.000 1.209 617 T HN 0.133 nan 8.240 nan 0.000 0.474 618 P HA -0.108 nan 4.420 nan 0.000 0.215 618 P C 0.862 178.108 177.300 -0.090 0.000 1.163 618 P CA 1.433 64.490 63.100 -0.071 0.000 0.894 618 P CB 0.131 31.801 31.700 -0.049 0.000 0.791 619 E N -1.366 118.774 120.200 -0.100 0.000 2.510 619 E HA -0.088 4.266 4.350 0.006 0.000 0.202 619 E C 0.445 176.894 176.600 -0.252 0.000 1.072 619 E CA 0.574 56.896 56.400 -0.130 0.000 0.883 619 E CB -0.708 28.920 29.700 -0.121 0.000 0.818 619 E HN 0.267 nan 8.360 nan 0.000 0.548 620 N N 0.522 119.059 118.700 -0.271 0.000 2.401 620 N HA 0.109 4.853 4.740 0.006 0.000 0.264 620 N C -0.731 174.765 175.510 -0.024 0.000 1.238 620 N CA -0.039 52.747 53.050 -0.440 0.000 0.889 620 N CB 0.580 38.822 38.487 -0.408 0.000 1.196 620 N HN 0.024 nan 8.380 nan 0.000 0.511 621 K N -0.446 119.919 120.400 -0.058 0.000 2.971 621 K HA -0.254 4.069 4.320 0.006 0.000 0.265 621 K C 0.710 177.093 176.600 -0.362 0.000 1.052 621 K CA 0.756 56.962 56.287 -0.135 0.000 0.780 621 K CB -1.464 30.979 32.500 -0.095 0.000 1.214 621 K HN 0.478 nan 8.250 nan 0.000 0.478 622 G N -1.039 107.601 108.800 -0.267 0.000 2.144 622 G HA2 -0.267 3.696 3.960 0.006 0.000 0.218 622 G HA3 -0.267 3.696 3.960 0.006 0.000 0.218 622 G C -0.075 174.637 174.900 -0.313 0.000 0.988 622 G CA 0.011 44.928 45.100 -0.304 0.000 0.659 622 G HN 0.179 nan 8.290 nan 0.000 0.522 623 F N 0.855 120.808 119.950 0.006 0.000 2.440 623 F HA 0.665 5.193 4.527 0.001 0.000 0.328 623 F C 1.735 177.576 175.800 0.067 0.000 1.070 623 F CA -0.906 57.130 58.000 0.059 0.000 1.011 623 F CB 0.650 39.737 39.000 0.146 0.000 1.226 623 F HN 0.447 nan 8.300 nan 0.000 0.491 624 C N -0.480 119.018 119.300 0.330 0.000 2.633 624 C HA 0.312 4.776 4.460 0.006 0.000 0.345 624 C C 1.940 177.050 174.990 0.199 0.000 1.384 624 C CA 0.189 59.337 59.018 0.216 0.000 2.418 624 C CB 0.328 28.192 27.740 0.207 0.000 2.425 624 C HN 1.036 nan 8.230 nan 0.000 0.705 625 T N 0.029 114.647 114.554 0.107 0.000 2.684 625 T HA -0.185 4.169 4.350 0.006 0.000 0.267 625 T C 1.544 176.333 174.700 0.148 0.000 1.036 625 T CA 1.925 64.091 62.100 0.110 0.000 1.148 625 T CB -0.619 68.271 68.868 0.036 0.000 0.863 625 T HN 0.719 nan 8.240 nan 0.000 0.436 626 L N 0.046 121.305 121.223 0.061 0.000 2.131 626 L HA 0.071 4.415 4.340 0.006 0.000 0.206 626 L C 3.154 180.031 176.870 0.012 0.000 1.087 626 L CA 0.582 55.440 54.840 0.029 0.000 0.767 626 L CB -0.653 41.392 42.059 -0.023 0.000 0.917 626 L HN 0.397 nan 8.230 nan 0.000 0.441 627 C N -0.360 118.955 119.300 0.025 0.000 2.425 627 C HA -0.203 4.260 4.460 0.006 0.000 0.277 627 C C 2.709 177.525 174.990 -0.290 0.000 1.280 627 C CA 0.495 59.452 59.018 -0.101 0.000 1.744 627 C CB -0.855 26.887 27.740 0.002 0.000 1.989 627 C HN 0.552 nan 8.230 nan 0.000 0.491 628 F N 1.362 121.201 119.950 -0.185 0.000 2.234 628 F HA -0.034 4.498 4.527 0.007 0.000 0.299 628 F C 2.018 177.802 175.800 -0.027 0.000 1.087 628 F CA 1.439 59.373 58.000 -0.111 0.000 1.340 628 F CB -0.357 38.710 39.000 0.111 0.000 1.031 628 F HN 0.161 nan 8.300 nan 0.000 0.500 629 I N 0.114 120.640 120.570 -0.075 0.000 2.353 629 I HA -0.225 3.948 4.170 0.006 0.000 0.248 629 I C 2.478 178.473 176.117 -0.202 0.000 1.119 629 I CA 1.462 62.671 61.300 -0.152 0.000 1.417 629 I CB -0.589 37.406 38.000 -0.008 0.000 1.078 629 I HN 0.239 nan 8.210 nan 0.000 0.421 630 E N 0.876 120.974 120.200 -0.171 0.000 2.038 630 E HA -0.318 4.036 4.350 0.006 0.000 0.195 630 E C 2.286 178.757 176.600 -0.215 0.000 1.000 630 E CA 1.773 58.072 56.400 -0.168 0.000 0.803 630 E CB -0.278 29.335 29.700 -0.144 0.000 0.750 630 E HN 0.470 nan 8.360 nan 0.000 0.448 631 Y N 1.405 121.435 120.300 -0.450 0.000 2.053 631 Y HA -0.285 4.266 4.550 0.002 0.000 0.277 631 Y C 2.526 178.223 175.900 -0.338 0.000 1.159 631 Y CA 2.464 60.306 58.100 -0.430 0.000 1.125 631 Y CB -0.392 37.691 38.460 -0.627 0.000 0.969 631 Y HN -0.080 nan 8.280 nan 0.000 0.492 632 R N 0.090 120.332 120.500 -0.431 0.000 2.117 632 R HA -0.181 4.162 4.340 0.006 0.000 0.243 632 R C 1.937 178.037 176.300 -0.333 0.000 1.143 632 R CA 1.797 57.630 56.100 -0.445 0.000 0.968 632 R CB -0.157 29.848 30.300 -0.492 0.000 0.863 632 R HN 0.412 nan 8.270 nan 0.000 0.444 633 E N -0.022 120.018 120.200 -0.266 0.000 2.347 633 E HA -0.097 4.256 4.350 0.006 0.000 0.196 633 E C 0.892 177.381 176.600 -0.186 0.000 1.008 633 E CA 0.782 57.072 56.400 -0.184 0.000 0.852 633 E CB -0.039 29.579 29.700 -0.137 0.000 0.783 633 E HN 0.348 nan 8.360 nan 0.000 0.505 634 N N 0.186 118.738 118.700 -0.246 0.000 2.254 634 N HA 0.073 4.816 4.740 0.006 0.000 0.190 634 N C -0.377 174.987 175.510 -0.244 0.000 1.107 634 N CA 0.120 53.043 53.050 -0.212 0.000 0.869 634 N CB 0.590 38.966 38.487 -0.186 0.000 0.983 634 N HN -0.016 nan 8.380 nan 0.000 0.487 635 K N 0.000 120.196 120.400 -0.339 0.000 2.780 635 K HA 0.000 4.323 4.320 0.006 0.000 0.191 635 K CA 0.000 56.096 56.287 -0.319 0.000 0.838 635 K CB 0.000 32.394 32.500 -0.176 0.000 1.064 635 K HN 0.000 nan 8.250 nan 0.000 0.543