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 2x9s_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.868 176.870 -0.004 0.000 1.165 9 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 10 L N 5.616 126.838 121.223 -0.003 0.000 2.307 10 L HA 0.733 5.073 4.340 -0.000 0.000 0.282 10 L C -0.119 176.754 176.870 0.005 0.000 1.051 10 L CA -0.346 54.493 54.840 -0.003 0.000 0.804 10 L CB 1.537 43.593 42.059 -0.005 0.000 1.197 10 L HN 0.498 nan 8.230 nan 0.000 0.431 11 L N 0.471 121.699 121.223 0.008 0.000 2.540 11 L HA 0.753 5.093 4.340 -0.000 0.000 0.256 11 L C -0.962 175.934 176.870 0.044 0.000 1.001 11 L CA -0.825 54.030 54.840 0.025 0.000 0.843 11 L CB 1.767 43.838 42.059 0.021 0.000 1.436 11 L HN 0.467 nan 8.230 nan 0.000 0.410 12 E N 0.657 120.914 120.200 0.094 0.000 2.222 12 E HA 0.715 5.065 4.350 -0.000 0.000 0.267 12 E C -1.063 175.630 176.600 0.155 0.000 0.963 12 E CA -0.274 56.237 56.400 0.184 0.000 0.837 12 E CB 1.806 31.717 29.700 0.353 0.000 1.183 12 E HN 0.686 nan 8.360 nan 0.000 0.403 13 C N 1.381 120.768 119.300 0.145 0.000 2.322 13 C HA 0.604 5.064 4.460 -0.000 0.000 0.324 13 C C 0.047 175.000 174.990 -0.062 0.000 1.249 13 C CA -0.672 58.381 59.018 0.058 0.000 1.453 13 C CB 0.867 28.637 27.740 0.050 0.000 2.145 13 C HN 0.694 nan 8.230 nan 0.000 0.466 14 T N 1.044 115.416 114.554 -0.302 0.000 2.902 14 T HA 0.226 4.576 4.350 -0.000 0.000 0.283 14 T C 0.371 174.672 174.700 -0.664 0.000 1.009 14 T CA -0.185 61.530 62.100 -0.642 0.000 1.051 14 T CB 0.802 69.247 68.868 -0.705 0.000 0.999 14 T HN 0.829 nan 8.240 nan 0.000 0.474 15 E N 3.538 123.271 120.200 -0.778 0.000 3.057 15 E HA 0.058 4.408 4.350 -0.000 0.000 0.314 15 E C 0.450 176.808 176.600 -0.403 0.000 1.433 15 E CA -0.537 55.361 56.400 -0.838 0.000 1.546 15 E CB -1.564 27.895 29.700 -0.402 0.000 1.224 15 E HN 0.890 nan 8.360 nan 0.000 0.483 16 C N 2.527 121.628 119.300 -0.332 0.000 1.762 16 C HA -0.185 4.275 4.460 -0.000 0.000 0.316 16 C C 0.340 175.261 174.990 -0.115 0.000 1.229 16 C CA 0.531 59.453 59.018 -0.159 0.000 2.761 16 C CB -1.861 25.831 27.740 -0.080 0.000 2.395 16 C HN 0.931 nan 8.230 nan 0.000 0.195 17 K N 0.759 121.095 120.400 -0.107 0.000 3.150 17 K HA -0.123 4.197 4.320 -0.000 0.000 0.244 17 K C 0.232 176.793 176.600 -0.065 0.000 1.288 17 K CA 1.059 57.306 56.287 -0.068 0.000 0.736 17 K CB -1.214 31.259 32.500 -0.045 0.000 1.881 17 K HN 1.153 nan 8.250 nan 0.000 0.552 18 R N -2.027 118.421 120.500 -0.087 0.000 3.973 18 R HA 0.128 4.468 4.340 -0.000 0.000 0.258 18 R C 0.199 176.465 176.300 -0.057 0.000 0.905 18 R CA -0.649 55.418 56.100 -0.054 0.000 0.726 18 R CB 0.204 30.480 30.300 -0.039 0.000 1.854 18 R HN 0.037 nan 8.270 nan 0.000 0.410 19 R N 1.685 122.190 120.500 0.008 0.000 1.536 19 R HA 0.029 4.369 4.340 -0.000 0.000 0.105 19 R C 0.301 176.650 176.300 0.081 0.000 0.562 19 R CA 0.485 56.650 56.100 0.107 0.000 1.837 19 R CB -1.185 29.187 30.300 0.119 0.000 0.508 19 R HN 0.695 nan 8.270 nan 0.000 0.728 20 N N 0.250 119.043 118.700 0.155 0.000 1.430 20 N HA -0.253 4.487 4.740 -0.000 0.000 0.419 20 N C -1.444 174.157 175.510 0.151 0.000 1.127 20 N CA 1.269 54.440 53.050 0.203 0.000 0.768 20 N CB 0.128 38.706 38.487 0.152 0.000 0.935 20 N HN 0.402 nan 8.380 nan 0.000 0.566 21 Y N -0.086 120.300 120.300 0.144 0.000 2.705 21 Y HA 0.633 5.183 4.550 -0.000 0.000 0.332 21 Y C 0.715 176.709 175.900 0.158 0.000 1.157 21 Y CA 0.021 58.204 58.100 0.139 0.000 1.091 21 Y CB 1.470 39.970 38.460 0.066 0.000 1.301 21 Y HN 0.579 nan 8.280 nan 0.000 0.488 22 A N -0.978 121.981 122.820 0.230 0.000 2.189 22 A HA 0.313 4.633 4.320 -0.000 0.000 0.177 22 A C 0.172 177.735 177.584 -0.036 0.000 1.745 22 A CA 0.475 52.511 52.037 -0.002 0.000 1.284 22 A CB -0.711 18.020 19.000 -0.447 0.000 1.508 22 A HN 1.325 nan 8.150 nan 0.000 0.440 23 T N -0.211 114.362 114.554 0.032 0.000 0.578 23 T HA -0.098 4.252 4.350 -0.000 0.000 0.769 23 T C -0.322 174.353 174.700 -0.040 0.000 0.992 23 T CA 1.348 63.457 62.100 0.015 0.000 4.055 23 T CB -0.755 68.126 68.868 0.022 0.000 2.290 23 T HN 0.610 nan 8.240 nan 0.000 0.395 24 E N 2.361 122.538 120.200 -0.038 0.000 2.490 24 E HA 0.687 5.037 4.350 -0.000 0.000 0.176 24 E C -0.341 176.241 176.600 -0.029 0.000 0.781 24 E CA -0.924 55.446 56.400 -0.050 0.000 0.911 24 E CB 1.182 30.837 29.700 -0.075 0.000 2.014 24 E HN 0.846 nan 8.360 nan 0.000 0.388 25 K N 1.327 121.709 120.400 -0.031 0.000 2.553 25 K HA 0.279 4.599 4.320 -0.000 0.000 0.250 25 K C -1.224 175.365 176.600 -0.019 0.000 0.953 25 K CA -0.465 55.810 56.287 -0.020 0.000 0.800 25 K CB 0.926 33.414 32.500 -0.020 0.000 1.243 25 K HN 0.487 nan 8.250 nan 0.000 0.435 26 N N 2.384 121.076 118.700 -0.013 0.000 2.619 26 N HA 0.412 5.152 4.740 -0.000 0.000 0.294 26 N C -0.720 174.785 175.510 -0.008 0.000 1.279 26 N CA -0.818 52.226 53.050 -0.011 0.000 0.867 26 N CB 0.864 39.346 38.487 -0.008 0.000 1.329 26 N HN 0.398 nan 8.380 nan 0.000 0.557 27 K N 0.173 120.570 120.400 -0.006 0.000 2.758 27 K HA 0.290 4.610 4.320 -0.000 0.000 0.208 27 K C 0.478 177.077 176.600 -0.003 0.000 1.091 27 K CA -0.435 55.849 56.287 -0.005 0.000 1.059 27 K CB 0.466 32.963 32.500 -0.005 0.000 0.801 27 K HN 0.634 nan 8.250 nan 0.000 0.470 28 R N 0.739 121.238 120.500 -0.002 0.000 3.266 28 R HA -0.404 3.936 4.340 -0.000 0.000 0.386 28 R C 1.647 177.946 176.300 -0.000 0.000 0.753 28 R CA 2.379 58.479 56.100 -0.000 0.000 0.299 28 R CB -1.343 28.957 30.300 0.000 0.000 0.585 28 R HN 0.326 nan 8.270 nan 0.000 0.243 29 N N 0.597 119.297 118.700 -0.001 0.000 2.019 29 N HA -0.144 4.596 4.740 -0.000 0.000 0.198 29 N C 0.608 176.118 175.510 -0.001 0.000 1.065 29 N CA 2.236 55.285 53.050 -0.001 0.000 0.881 29 N CB -0.717 37.770 38.487 -0.001 0.000 1.079 29 N HN 0.621 nan 8.380 nan 0.000 0.460 30 T N -0.229 114.325 114.554 -0.001 0.000 2.616 30 T HA 0.074 4.424 4.350 -0.000 0.000 0.327 30 T C -2.357 172.343 174.700 -0.002 0.000 1.049 30 T CA -1.000 61.099 62.100 -0.002 0.000 1.022 30 T CB -0.708 68.159 68.868 -0.002 0.000 1.009 30 T HN 0.125 nan 8.240 nan 0.000 0.535 31 P HA -0.006 nan 4.420 nan 0.000 0.128 31 P C -0.599 176.700 177.300 -0.002 0.000 0.697 31 P CA 1.100 64.199 63.100 -0.001 0.000 1.191 31 P CB -0.715 30.984 31.700 -0.002 0.000 1.488 32 N N 1.831 120.531 118.700 -0.001 0.000 2.928 32 N HA 0.413 5.153 4.740 -0.000 0.000 0.247 32 N C -1.714 173.797 175.510 0.001 0.000 1.141 32 N CA -0.686 52.364 53.050 -0.000 0.000 0.977 32 N CB 1.141 39.627 38.487 -0.001 0.000 1.663 32 N HN -0.187 nan 8.380 nan 0.000 0.509 33 K N 3.929 124.330 120.400 0.003 0.000 1.953 33 K HA 0.133 4.453 4.320 -0.000 0.000 0.410 33 K C -1.555 175.048 176.600 0.005 0.000 1.847 33 K CA -0.241 56.048 56.287 0.004 0.000 1.129 33 K CB -0.666 31.836 32.500 0.003 0.000 1.419 33 K HN 0.819 nan 8.250 nan 0.000 0.436 34 L N 1.145 122.371 121.223 0.006 0.000 2.991 34 L HA -0.160 4.180 4.340 -0.000 0.000 0.650 34 L C 0.077 176.952 176.870 0.008 0.000 1.327 34 L CA 0.304 55.148 54.840 0.007 0.000 1.153 34 L CB -0.618 41.445 42.059 0.007 0.000 1.914 34 L HN 0.556 nan 8.230 nan 0.000 0.856 35 E N 2.968 123.173 120.200 0.008 0.000 2.415 35 E HA 0.455 4.805 4.350 -0.000 0.000 0.263 35 E C -0.267 176.341 176.600 0.015 0.000 0.995 35 E CA 0.169 56.574 56.400 0.008 0.000 0.915 35 E CB 0.581 30.283 29.700 0.004 0.000 0.951 35 E HN 0.358 nan 8.360 nan 0.000 0.449 36 L N 2.284 123.518 121.223 0.018 0.000 2.676 36 L HA 0.681 5.021 4.340 -0.000 0.000 0.262 36 L C -0.915 175.976 176.870 0.035 0.000 0.965 36 L CA -1.060 53.800 54.840 0.033 0.000 0.920 36 L CB 1.497 43.575 42.059 0.033 0.000 1.260 36 L HN 0.223 nan 8.230 nan 0.000 0.422 37 R N 1.981 122.505 120.500 0.040 0.000 2.750 37 R HA 0.502 4.842 4.340 -0.000 0.000 0.281 37 R C -0.946 175.383 176.300 0.048 0.000 0.972 37 R CA -0.848 55.269 56.100 0.027 0.000 0.912 37 R CB 2.150 32.441 30.300 -0.013 0.000 1.187 37 R HN 0.701 nan 8.270 nan 0.000 0.464 38 K N 2.352 122.787 120.400 0.058 0.000 2.383 38 K HA 0.132 4.452 4.320 -0.000 0.000 0.286 38 K C -1.183 175.428 176.600 0.018 0.000 1.051 38 K CA 0.199 56.538 56.287 0.087 0.000 0.974 38 K CB 0.293 32.865 32.500 0.120 0.000 0.968 38 K HN 0.490 nan 8.250 nan 0.000 0.475 39 Y N 2.704 122.793 120.300 -0.352 0.000 2.677 39 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 39 Y C -1.391 174.039 175.900 -0.783 0.000 1.154 39 Y CA -1.560 56.142 58.100 -0.663 0.000 1.070 39 Y CB 1.298 39.169 38.460 -0.980 0.000 1.294 39 Y HN 0.662 nan 8.280 nan 0.000 0.475 40 C N 6.679 124.961 119.300 -1.697 0.000 2.351 40 C HA 0.813 5.273 4.460 -0.000 0.000 0.326 40 C C -2.796 171.760 174.990 -0.724 0.000 1.272 40 C CA -1.785 56.556 59.018 -1.127 0.000 1.650 40 C CB 0.680 27.922 27.740 -0.829 0.000 2.257 40 C HN 0.601 nan 8.230 nan 0.000 0.505 41 P HA 0.242 nan 4.420 nan 0.000 0.289 41 P C 0.098 177.536 177.300 0.231 0.000 1.302 41 P CA -0.597 62.551 63.100 0.080 0.000 0.923 41 P CB 1.337 33.117 31.700 0.134 0.000 1.238 42 W N 0.883 122.182 121.300 -0.002 0.000 2.770 42 W HA 0.032 4.692 4.660 -0.000 0.000 0.256 42 W C 0.727 177.253 176.519 0.010 0.000 1.291 42 W CA -0.208 57.140 57.345 0.005 0.000 1.396 42 W CB 0.360 29.834 29.460 0.023 0.000 1.114 42 W HN 0.225 nan 8.180 nan 0.000 0.637 43 C N 4.156 123.576 119.300 0.200 0.000 2.896 43 C HA 0.316 4.776 4.460 -0.000 0.000 0.499 43 C C 0.575 175.588 174.990 0.039 0.000 1.022 43 C CA -0.206 58.859 59.018 0.078 0.000 1.127 43 C CB -2.504 25.279 27.740 0.073 0.000 1.452 43 C HN 0.339 nan 8.230 nan 0.000 0.580 44 R N 2.423 122.918 120.500 -0.009 0.000 1.884 44 R HA -0.121 4.219 4.340 -0.000 0.000 0.377 44 R C 0.038 176.363 176.300 0.041 0.000 1.211 44 R CA 0.458 56.550 56.100 -0.013 0.000 1.026 44 R CB -0.857 29.436 30.300 -0.011 0.000 3.052 44 R HN 0.795 nan 8.270 nan 0.000 0.489 45 K N 3.039 123.471 120.400 0.052 0.000 2.584 45 K HA -0.122 4.198 4.320 -0.000 0.000 0.277 45 K C 0.810 177.496 176.600 0.143 0.000 0.960 45 K CA 0.884 57.239 56.287 0.114 0.000 0.975 45 K CB 0.012 32.570 32.500 0.096 0.000 0.885 45 K HN 0.778 nan 8.250 nan 0.000 0.515 46 H N -1.320 117.753 119.070 0.005 0.000 2.748 46 H HA 0.328 4.884 4.556 -0.000 0.000 0.315 46 H C -0.615 174.712 175.328 -0.001 0.000 1.429 46 H CA 0.294 56.345 56.048 0.005 0.000 1.444 46 H CB 1.145 30.910 29.762 0.005 0.000 1.827 46 H HN 0.629 nan 8.280 nan 0.000 0.754 47 T N -1.713 112.904 114.554 0.104 0.000 3.846 47 T HA -0.125 4.225 4.350 -0.000 0.000 0.383 47 T C 0.340 175.233 174.700 0.321 0.000 0.761 47 T CA 0.433 62.641 62.100 0.180 0.000 2.070 47 T CB -2.774 66.246 68.868 0.254 0.000 1.785 47 T HN 1.134 nan 8.240 nan 0.000 0.859 48 V N -2.316 117.741 119.914 0.238 0.000 3.578 48 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 48 V C 0.732 176.989 176.094 0.272 0.000 1.376 48 V CA 0.530 62.962 62.300 0.220 0.000 1.083 48 V CB -1.110 30.781 31.823 0.113 0.000 0.911 48 V HN 1.156 nan 8.190 nan 0.000 0.433 49 H N 0.813 119.894 119.070 0.019 0.000 3.164 49 H HA -0.085 4.471 4.556 -0.000 0.000 0.256 49 H C 0.947 176.260 175.328 -0.024 0.000 0.679 49 H CA 1.012 57.055 56.048 -0.008 0.000 0.790 49 H CB -0.105 29.669 29.762 0.021 0.000 1.369 49 H HN 0.354 nan 8.280 nan 0.000 0.275 50 R N 2.250 122.763 120.500 0.021 0.000 1.728 50 R HA 0.417 4.757 4.340 -0.000 0.000 0.126 50 R C 0.533 176.838 176.300 0.009 0.000 2.075 50 R CA 0.932 57.036 56.100 0.006 0.000 1.805 50 R CB -0.017 30.269 30.300 -0.023 0.000 1.352 50 R HN 0.932 nan 8.270 nan 0.000 0.493 51 E N -1.660 118.536 120.200 -0.007 0.000 2.383 51 E HA 0.317 4.667 4.350 -0.000 0.000 0.274 51 E C -1.452 175.174 176.600 0.045 0.000 1.205 51 E CA -0.680 55.733 56.400 0.022 0.000 0.912 51 E CB 0.427 30.143 29.700 0.026 0.000 1.345 51 E HN 0.006 nan 8.360 nan 0.000 0.413 52 V N -1.205 118.760 119.914 0.084 0.000 3.080 52 V HA 0.990 5.110 4.120 -0.000 0.000 0.311 52 V C -0.550 175.584 176.094 0.067 0.000 1.389 52 V CA -0.112 62.244 62.300 0.094 0.000 1.049 52 V CB 1.109 33.039 31.823 0.178 0.000 1.078 52 V HN 1.346 nan 8.190 nan 0.000 0.468 53 K N 0.000 120.432 120.400 0.054 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543