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 2xtg_1_6 DATA FIRST_RESID 5 DATA SEQUENCE VRIKLLLECT ECKRRNYATE KNKRNTPNKL ELRKYCPWCR KHTVHREVKI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.090 176.094 -0.006 0.000 1.182 5 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 5 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 6 R N 0.650 121.147 120.500 -0.005 0.000 2.543 6 R HA 0.811 5.151 4.340 -0.000 0.000 0.268 6 R C 0.279 176.576 176.300 -0.004 0.000 1.067 6 R CA -0.412 55.685 56.100 -0.005 0.000 1.142 6 R CB 0.069 30.367 30.300 -0.004 0.000 1.110 6 R HN 0.647 nan 8.270 nan 0.000 0.549 7 I N -1.434 119.133 120.570 -0.004 0.000 5.489 7 I HA -0.335 3.835 4.170 -0.000 0.000 0.165 7 I C 1.027 177.141 176.117 -0.003 0.000 1.813 7 I CA 1.442 62.741 61.300 -0.003 0.000 2.013 7 I CB -1.204 36.794 38.000 -0.002 0.000 3.348 7 I HN 0.689 nan 8.210 nan 0.000 0.172 8 K N 1.016 121.414 120.400 -0.005 0.000 2.424 8 K HA 0.381 4.700 4.320 -0.000 0.000 0.198 8 K C 0.235 176.830 176.600 -0.007 0.000 1.190 8 K CA 0.310 56.593 56.287 -0.006 0.000 0.935 8 K CB 0.252 32.748 32.500 -0.006 0.000 1.087 8 K HN 0.238 nan 8.250 nan 0.000 0.524 9 L N 2.461 123.679 121.223 -0.007 0.000 4.674 9 L HA -0.184 4.156 4.340 -0.000 0.000 0.582 9 L C -0.242 176.621 176.870 -0.012 0.000 1.054 9 L CA 0.910 55.745 54.840 -0.009 0.000 0.458 9 L CB -1.989 40.066 42.059 -0.007 0.000 0.348 9 L HN 0.202 nan 8.230 nan 0.000 1.168 10 L N 2.691 123.905 121.223 -0.015 0.000 2.464 10 L HA 0.775 5.115 4.340 -0.000 0.000 0.264 10 L C 0.446 177.305 176.870 -0.018 0.000 1.199 10 L CA -0.922 53.906 54.840 -0.020 0.000 0.818 10 L CB 0.843 42.887 42.059 -0.025 0.000 1.102 10 L HN 0.905 nan 8.230 nan 0.000 0.473 11 L N -0.201 121.010 121.223 -0.020 0.000 2.892 11 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 11 L C -1.394 175.470 176.870 -0.010 0.000 1.058 11 L CA -0.772 54.061 54.840 -0.010 0.000 0.923 11 L CB 1.668 43.728 42.059 0.001 0.000 1.518 11 L HN 0.824 nan 8.230 nan 0.000 0.402 12 E N 0.316 120.532 120.200 0.026 0.000 2.266 12 E HA 0.688 5.037 4.350 -0.000 0.000 0.268 12 E C -1.210 175.489 176.600 0.166 0.000 0.879 12 E CA -0.603 55.844 56.400 0.078 0.000 0.762 12 E CB 2.186 31.911 29.700 0.042 0.000 1.199 12 E HN 0.674 nan 8.360 nan 0.000 0.422 13 C N 1.333 120.737 119.300 0.173 0.000 2.366 13 C HA 0.736 5.196 4.460 -0.000 0.000 0.345 13 C C 0.192 175.386 174.990 0.339 0.000 1.209 13 C CA -0.519 58.617 59.018 0.196 0.000 2.050 13 C CB 1.145 28.910 27.740 0.043 0.000 2.359 13 C HN 0.713 nan 8.230 nan 0.000 0.527 14 T N 1.895 116.565 114.554 0.192 0.000 2.881 14 T HA 0.268 4.618 4.350 -0.000 0.000 0.291 14 T C -0.468 173.958 174.700 -0.456 0.000 0.990 14 T CA -0.267 61.774 62.100 -0.099 0.000 0.976 14 T CB 0.691 69.383 68.868 -0.292 0.000 0.970 14 T HN 0.881 nan 8.240 nan 0.000 0.438 15 E N 4.002 123.662 120.200 -0.901 0.000 2.415 15 E HA 0.087 4.437 4.350 -0.000 0.000 0.262 15 E C 0.196 176.575 176.600 -0.367 0.000 1.038 15 E CA -0.343 55.507 56.400 -0.918 0.000 0.921 15 E CB 0.404 29.806 29.700 -0.497 0.000 0.950 15 E HN 0.760 nan 8.360 nan 0.000 0.438 16 C N 2.646 121.804 119.300 -0.237 0.000 2.921 16 C HA 0.034 4.494 4.460 -0.000 0.000 0.270 16 C C 0.570 175.493 174.990 -0.112 0.000 1.509 16 C CA 0.176 59.114 59.018 -0.135 0.000 2.019 16 C CB -0.674 27.018 27.740 -0.080 0.000 2.074 16 C HN 1.033 nan 8.230 nan 0.000 0.665 17 K N -0.650 119.704 120.400 -0.076 0.000 3.071 17 K HA -0.181 4.138 4.320 -0.000 0.000 0.265 17 K C 0.217 176.769 176.600 -0.080 0.000 1.060 17 K CA 0.920 57.170 56.287 -0.063 0.000 0.767 17 K CB -1.595 30.874 32.500 -0.052 0.000 1.241 17 K HN 0.696 nan 8.250 nan 0.000 0.486 18 R N -0.555 119.886 120.500 -0.098 0.000 3.091 18 R HA -0.353 3.987 4.340 -0.000 0.000 0.701 18 R C 1.081 177.276 176.300 -0.174 0.000 0.315 18 R CA 1.988 58.012 56.100 -0.126 0.000 2.135 18 R CB -0.038 30.208 30.300 -0.090 0.000 0.696 18 R HN 0.441 nan 8.270 nan 0.000 0.672 19 R N -0.684 119.677 120.500 -0.231 0.000 3.374 19 R HA -0.377 3.963 4.340 -0.000 0.000 0.294 19 R C -0.357 175.600 176.300 -0.571 0.000 0.751 19 R CA 2.408 58.296 56.100 -0.354 0.000 1.019 19 R CB -1.758 28.451 30.300 -0.152 0.000 0.685 19 R HN 0.947 nan 8.270 nan 0.000 0.480 20 N N 0.955 119.490 118.700 -0.274 0.000 1.403 20 N HA -0.228 4.512 4.740 -0.000 0.000 0.406 20 N C -0.330 175.084 175.510 -0.160 0.000 1.163 20 N CA 1.822 54.794 53.050 -0.130 0.000 0.746 20 N CB -0.162 38.294 38.487 -0.051 0.000 0.945 20 N HN 0.313 nan 8.380 nan 0.000 0.558 21 Y N 0.039 120.399 120.300 0.100 0.000 2.732 21 Y HA 0.664 5.214 4.550 -0.000 0.000 0.327 21 Y C 1.054 177.059 175.900 0.175 0.000 1.162 21 Y CA -0.286 57.891 58.100 0.128 0.000 1.238 21 Y CB 1.009 39.514 38.460 0.075 0.000 1.443 21 Y HN 0.541 nan 8.280 nan 0.000 0.584 22 A N -0.950 122.076 122.820 0.344 0.000 1.519 22 A HA 0.330 4.650 4.320 -0.000 0.000 0.210 22 A C 0.316 177.936 177.584 0.060 0.000 1.889 22 A CA 0.563 52.700 52.037 0.167 0.000 1.478 22 A CB -0.667 18.393 19.000 0.100 0.000 1.432 22 A HN 1.301 nan 8.150 nan 0.000 0.340 23 T N 0.084 114.659 114.554 0.035 0.000 0.548 23 T HA -0.049 4.301 4.350 -0.000 0.000 0.773 23 T C -0.340 174.321 174.700 -0.066 0.000 0.992 23 T CA 1.351 63.436 62.100 -0.025 0.000 4.072 23 T CB -0.805 68.039 68.868 -0.040 0.000 2.300 23 T HN 0.805 nan 8.240 nan 0.000 0.397 24 E N 3.020 123.179 120.200 -0.068 0.000 3.489 24 E HA 0.662 5.012 4.350 -0.000 0.000 0.155 24 E C -0.162 176.413 176.600 -0.043 0.000 0.892 24 E CA -0.868 55.492 56.400 -0.066 0.000 0.997 24 E CB 0.797 30.436 29.700 -0.102 0.000 1.900 24 E HN 0.878 nan 8.360 nan 0.000 0.372 25 K N 0.376 120.754 120.400 -0.037 0.000 2.568 25 K HA 0.329 4.649 4.320 -0.000 0.000 0.273 25 K C -0.849 175.739 176.600 -0.021 0.000 0.951 25 K CA -0.394 55.878 56.287 -0.025 0.000 0.854 25 K CB 1.924 34.411 32.500 -0.022 0.000 1.424 25 K HN 0.349 nan 8.250 nan 0.000 0.427 26 N N 1.060 119.751 118.700 -0.015 0.000 3.121 26 N HA 0.327 5.067 4.740 -0.000 0.000 0.324 26 N C -0.451 175.055 175.510 -0.008 0.000 1.372 26 N CA -0.493 52.551 53.050 -0.011 0.000 0.671 26 N CB 0.434 38.916 38.487 -0.007 0.000 1.310 26 N HN 0.435 nan 8.380 nan 0.000 0.494 27 K N 0.460 120.857 120.400 -0.005 0.000 3.374 27 K HA 0.055 4.375 4.320 -0.000 0.000 0.104 27 K C 0.272 176.871 176.600 -0.002 0.000 0.924 27 K CA 0.013 56.298 56.287 -0.004 0.000 0.950 27 K CB -0.595 31.902 32.500 -0.004 0.000 0.659 27 K HN 0.606 nan 8.250 nan 0.000 0.343 28 R N 0.202 120.701 120.500 -0.002 0.000 3.197 28 R HA -0.410 3.930 4.340 -0.000 0.000 0.533 28 R C 1.491 177.792 176.300 0.000 0.000 0.609 28 R CA 2.925 59.025 56.100 -0.000 0.000 0.323 28 R CB -1.779 28.521 30.300 -0.000 0.000 0.589 28 R HN 0.540 nan 8.270 nan 0.000 0.241 29 N N 0.685 119.385 118.700 0.000 0.000 2.094 29 N HA -0.138 4.601 4.740 -0.000 0.000 0.191 29 N C 0.780 176.290 175.510 0.000 0.000 1.023 29 N CA 1.933 54.983 53.050 0.000 0.000 0.857 29 N CB -0.347 38.141 38.487 0.000 0.000 1.013 29 N HN 0.344 nan 8.380 nan 0.000 0.426 30 T N 1.010 115.564 114.554 -0.000 0.000 2.795 30 T HA 0.104 4.454 4.350 -0.000 0.000 0.314 30 T C -2.476 172.225 174.700 0.000 0.000 1.069 30 T CA -1.329 60.771 62.100 -0.000 0.000 1.071 30 T CB 0.284 69.152 68.868 -0.001 0.000 0.988 30 T HN 0.071 nan 8.240 nan 0.000 0.543 31 P HA -0.061 nan 4.420 nan 0.000 0.198 31 P C -0.950 176.350 177.300 0.001 0.000 0.910 31 P CA 0.863 63.964 63.100 0.001 0.000 1.202 31 P CB -0.293 31.408 31.700 0.001 0.000 1.231 32 N N 2.332 121.033 118.700 0.002 0.000 2.648 32 N HA 0.075 4.814 4.740 -0.000 0.000 0.272 32 N C -0.012 175.500 175.510 0.003 0.000 1.118 32 N CA -0.583 52.469 53.050 0.002 0.000 0.973 32 N CB 1.975 40.462 38.487 0.001 0.000 1.565 32 N HN 0.145 nan 8.380 nan 0.000 0.542 33 K N 1.970 122.372 120.400 0.004 0.000 3.946 33 K HA 0.466 4.786 4.320 -0.000 0.000 0.173 33 K C -0.335 176.269 176.600 0.006 0.000 1.146 33 K CA 0.019 56.309 56.287 0.005 0.000 1.694 33 K CB 0.485 32.988 32.500 0.006 0.000 2.333 33 K HN 0.346 nan 8.250 nan 0.000 0.498 34 L N 1.727 122.955 121.223 0.008 0.000 2.342 34 L HA 0.327 4.667 4.340 -0.000 0.000 0.271 34 L C -0.643 176.234 176.870 0.011 0.000 1.008 34 L CA -0.871 53.975 54.840 0.010 0.000 0.818 34 L CB 1.853 43.919 42.059 0.012 0.000 1.296 34 L HN 0.446 nan 8.230 nan 0.000 0.427 35 E N 2.202 122.409 120.200 0.012 0.000 2.404 35 E HA 0.488 4.838 4.350 -0.000 0.000 0.261 35 E C -1.286 175.327 176.600 0.022 0.000 1.074 35 E CA 0.099 56.506 56.400 0.012 0.000 0.917 35 E CB 0.924 30.629 29.700 0.007 0.000 0.965 35 E HN 0.356 nan 8.360 nan 0.000 0.433 36 L N 3.349 124.586 121.223 0.024 0.000 3.657 36 L HA 0.299 4.639 4.340 -0.000 0.000 0.264 36 L C -1.939 174.958 176.870 0.045 0.000 0.988 36 L CA -0.012 54.853 54.840 0.042 0.000 1.245 36 L CB 0.458 42.538 42.059 0.035 0.000 1.965 36 L HN 0.743 nan 8.230 nan 0.000 0.626 37 R N 3.452 123.993 120.500 0.068 0.000 2.536 37 R HA 0.440 4.780 4.340 -0.000 0.000 0.269 37 R C -1.121 175.268 176.300 0.149 0.000 1.113 37 R CA -1.117 55.029 56.100 0.077 0.000 0.948 37 R CB 1.569 31.898 30.300 0.049 0.000 1.237 37 R HN 0.468 nan 8.270 nan 0.000 0.441 38 K N 2.045 122.528 120.400 0.138 0.000 2.543 38 K HA -0.054 4.266 4.320 -0.000 0.000 0.279 38 K C -1.368 175.394 176.600 0.270 0.000 1.001 38 K CA 0.979 57.361 56.287 0.158 0.000 1.088 38 K CB 0.264 32.777 32.500 0.023 0.000 0.863 38 K HN 0.552 nan 8.250 nan 0.000 0.488 39 Y N 1.828 122.211 120.300 0.139 0.000 2.592 39 Y HA 0.245 4.795 4.550 -0.000 0.000 0.334 39 Y C -1.013 175.152 175.900 0.441 0.000 1.136 39 Y CA -1.046 57.114 58.100 0.101 0.000 1.042 39 Y CB 1.401 39.554 38.460 -0.512 0.000 1.325 39 Y HN 0.679 nan 8.280 nan 0.000 0.457 40 C N 7.008 126.372 119.300 0.106 0.000 2.347 40 C HA 0.735 5.195 4.460 -0.000 0.000 0.353 40 C C -2.639 172.432 174.990 0.134 0.000 1.273 40 C CA -1.425 57.535 59.018 -0.097 0.000 1.861 40 C CB -0.086 27.288 27.740 -0.611 0.000 2.420 40 C HN 0.482 nan 8.230 nan 0.000 0.542 41 P HA 0.165 nan 4.420 nan 0.000 0.309 41 P C 0.739 178.208 177.300 0.281 0.000 1.452 41 P CA -0.618 62.664 63.100 0.305 0.000 1.053 41 P CB 0.945 32.826 31.700 0.302 0.000 1.167 42 W N 3.596 124.922 121.300 0.043 0.000 2.272 42 W HA -0.291 4.369 4.660 -0.000 0.000 0.344 42 W C 0.053 176.573 176.519 0.003 0.000 1.390 42 W CA 1.031 58.384 57.345 0.014 0.000 1.331 42 W CB -0.677 28.799 29.460 0.027 0.000 1.103 42 W HN 0.217 nan 8.180 nan 0.000 0.470 43 C N 3.309 122.709 119.300 0.168 0.000 2.625 43 C HA 0.170 4.630 4.460 -0.000 0.000 0.398 43 C C 0.583 175.557 174.990 -0.027 0.000 1.405 43 C CA 0.822 59.828 59.018 -0.020 0.000 1.398 43 C CB -2.520 25.239 27.740 0.032 0.000 2.318 43 C HN 0.495 nan 8.230 nan 0.000 0.623 44 R N 1.183 121.621 120.500 -0.103 0.000 4.160 44 R HA -0.102 4.238 4.340 -0.000 0.000 0.196 44 R C 0.081 176.341 176.300 -0.067 0.000 0.241 44 R CA 0.519 56.572 56.100 -0.078 0.000 0.756 44 R CB -0.748 29.531 30.300 -0.034 0.000 1.078 44 R HN 0.621 nan 8.270 nan 0.000 0.521 45 K N 0.025 120.401 120.400 -0.041 0.000 2.066 45 K HA 0.425 4.745 4.320 -0.000 0.000 0.261 45 K C -0.394 176.166 176.600 -0.066 0.000 0.992 45 K CA -0.914 55.337 56.287 -0.059 0.000 1.309 45 K CB 0.192 32.686 32.500 -0.011 0.000 2.459 45 K HN 0.323 nan 8.250 nan 0.000 0.942 46 H N 0.512 119.604 119.070 0.037 0.000 2.548 46 H HA 0.153 4.709 4.556 -0.000 0.000 0.331 46 H C 0.110 175.487 175.328 0.082 0.000 1.093 46 H CA 0.460 56.540 56.048 0.053 0.000 1.367 46 H CB 1.858 31.630 29.762 0.017 0.000 1.455 46 H HN 0.526 nan 8.280 nan 0.000 0.519 47 T N 1.272 116.026 114.554 0.333 0.000 1.812 47 T HA 0.292 4.642 4.350 -0.000 0.000 0.173 47 T C 1.031 175.868 174.700 0.229 0.000 0.710 47 T CA 1.182 63.412 62.100 0.217 0.000 1.065 47 T CB -0.240 68.702 68.868 0.124 0.000 3.214 47 T HN 0.387 nan 8.240 nan 0.000 0.403 48 V N -2.280 117.785 119.914 0.251 0.000 3.415 48 V HA 0.499 4.618 4.120 -0.000 0.000 0.204 48 V C -0.042 176.273 176.094 0.367 0.000 1.365 48 V CA 0.591 63.038 62.300 0.246 0.000 1.310 48 V CB -1.080 30.804 31.823 0.102 0.000 1.231 48 V HN 0.978 nan 8.190 nan 0.000 0.538 49 H N 2.422 121.535 119.070 0.073 0.000 4.403 49 H HA 0.034 4.590 4.556 -0.000 0.000 0.255 49 H C 0.133 175.472 175.328 0.018 0.000 0.565 49 H CA 1.162 57.236 56.048 0.043 0.000 0.698 49 H CB -0.293 29.502 29.762 0.055 0.000 1.053 49 H HN 1.017 nan 8.280 nan 0.000 0.299 50 R N 0.868 121.437 120.500 0.115 0.000 2.831 50 R HA 0.618 4.958 4.340 -0.000 0.000 0.266 50 R C -0.578 175.758 176.300 0.060 0.000 1.051 50 R CA -1.122 55.016 56.100 0.063 0.000 0.943 50 R CB 1.940 32.258 30.300 0.031 0.000 1.228 50 R HN 0.655 nan 8.270 nan 0.000 0.467 51 E N 0.677 120.903 120.200 0.042 0.000 2.391 51 E HA 0.397 4.747 4.350 -0.000 0.000 0.255 51 E C -1.055 175.579 176.600 0.057 0.000 1.187 51 E CA -0.567 55.858 56.400 0.042 0.000 0.941 51 E CB 1.072 30.787 29.700 0.025 0.000 1.010 51 E HN 0.339 nan 8.360 nan 0.000 0.458 52 V N 1.577 121.532 119.914 0.069 0.000 2.890 52 V HA 0.018 4.137 4.120 -0.000 0.000 0.270 52 V C -0.304 175.848 176.094 0.097 0.000 1.889 52 V CA -0.038 62.315 62.300 0.088 0.000 0.897 52 V CB 1.427 33.321 31.823 0.119 0.000 1.373 52 V HN 1.056 nan 8.190 nan 0.000 0.417 53 K N 1.394 121.848 120.400 0.089 0.000 1.888 53 K HA -0.265 4.055 4.320 -0.000 0.000 0.114 53 K C 0.318 176.935 176.600 0.028 0.000 1.252 53 K CA 2.506 58.831 56.287 0.064 0.000 0.446 53 K CB -1.269 31.281 32.500 0.083 0.000 0.566 53 K HN 1.674 nan 8.250 nan 0.000 0.937 54 I N 0.000 120.572 120.570 0.003 0.000 0.000 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 54 I CA 0.000 61.293 61.300 -0.012 0.000 0.000 54 I CB 0.000 37.982 38.000 -0.029 0.000 0.000 54 I HN 0.000 nan 8.210 nan 0.000 0.000