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 3ld0_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLET TCPNCNGSGR EEPEPCPKCL GKGVILTAQG STLLHFIKKH DATA SEQUENCE IHE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 0.819 120.732 119.914 -0.001 0.000 2.233 2 V HA -0.056 4.066 4.120 0.003 0.000 0.247 2 V C 1.125 177.218 176.094 -0.002 0.000 1.050 2 V CA 1.727 64.025 62.300 -0.003 0.000 1.010 2 V CB -0.346 31.474 31.823 -0.005 0.000 0.637 2 V HN 0.643 nan 8.190 nan 0.000 0.444 3 I N 0.615 121.185 120.570 -0.000 0.000 2.371 3 I HA 0.528 4.700 4.170 0.003 0.000 0.282 3 I C 0.094 176.213 176.117 0.004 0.000 1.031 3 I CA -0.278 61.023 61.300 0.002 0.000 1.180 3 I CB 1.056 39.058 38.000 0.002 0.000 1.336 3 I HN 0.178 nan 8.210 nan 0.000 0.467 4 A N 4.177 126.999 122.820 0.004 0.000 2.264 4 A HA 0.444 4.766 4.320 0.003 0.000 0.304 4 A C 1.266 178.854 177.584 0.007 0.000 1.100 4 A CA -0.296 51.744 52.037 0.005 0.000 0.839 4 A CB 0.589 19.591 19.000 0.003 0.000 1.121 4 A HN 0.687 nan 8.150 nan 0.000 0.496 5 T N 0.567 115.125 114.554 0.007 0.000 2.699 5 T HA -0.149 4.203 4.350 0.003 0.000 0.268 5 T C 0.991 175.696 174.700 0.008 0.000 1.036 5 T CA 2.349 64.454 62.100 0.008 0.000 1.147 5 T CB -0.397 68.476 68.868 0.008 0.000 0.862 5 T HN 0.713 nan 8.240 nan 0.000 0.446 6 D N 0.988 121.391 120.400 0.006 0.000 2.309 6 D HA -0.052 4.590 4.640 0.003 0.000 0.212 6 D C 1.630 177.933 176.300 0.005 0.000 0.968 6 D CA 0.661 54.664 54.000 0.005 0.000 0.882 6 D CB -0.239 40.563 40.800 0.004 0.000 0.918 6 D HN 0.371 nan 8.370 nan 0.000 0.503 7 D N -0.655 119.748 120.400 0.005 0.000 2.347 7 D HA 0.058 4.700 4.640 0.003 0.000 0.213 7 D C 1.820 178.124 176.300 0.007 0.000 0.985 7 D CA 0.250 54.253 54.000 0.005 0.000 0.879 7 D CB 0.537 41.339 40.800 0.003 0.000 0.919 7 D HN 0.286 nan 8.370 nan 0.000 0.526 8 L N -0.022 121.207 121.223 0.010 0.000 2.500 8 L HA 0.198 4.540 4.340 0.003 0.000 0.219 8 L C 0.639 177.518 176.870 0.014 0.000 1.057 8 L CA 0.189 55.037 54.840 0.014 0.000 0.854 8 L CB 0.424 42.494 42.059 0.017 0.000 1.078 8 L HN -0.074 nan 8.230 nan 0.000 0.480 9 E N -0.492 119.715 120.200 0.012 0.000 2.412 9 E HA 0.544 4.896 4.350 0.003 0.000 0.279 9 E C -1.133 175.472 176.600 0.008 0.000 0.984 9 E CA -0.805 55.602 56.400 0.011 0.000 0.788 9 E CB 2.165 31.872 29.700 0.012 0.000 1.277 9 E HN -0.067 nan 8.360 nan 0.000 0.455 10 T N -1.640 112.918 114.554 0.007 0.000 2.864 10 T HA 0.397 4.749 4.350 0.003 0.000 0.299 10 T C -0.178 174.525 174.700 0.005 0.000 1.166 10 T CA -0.841 61.262 62.100 0.006 0.000 1.007 10 T CB 1.321 70.192 68.868 0.004 0.000 1.219 10 T HN 0.366 nan 8.240 nan 0.000 0.506 11 T N 1.657 116.214 114.554 0.005 0.000 2.866 11 T HA 0.081 4.433 4.350 0.003 0.000 0.293 11 T C 0.833 175.535 174.700 0.004 0.000 1.005 11 T CA -0.182 61.920 62.100 0.004 0.000 1.162 11 T CB -0.523 68.347 68.868 0.003 0.000 0.968 11 T HN 0.963 nan 8.240 nan 0.000 0.530 12 C N 7.801 127.104 119.300 0.004 0.000 2.638 12 C HA 0.177 4.639 4.460 0.003 0.000 0.410 12 C C -0.762 174.230 174.990 0.003 0.000 1.404 12 C CA -1.658 57.363 59.018 0.004 0.000 1.651 12 C CB -0.192 27.551 27.740 0.005 0.000 2.495 12 C HN 0.692 nan 8.230 nan 0.000 0.606 13 P HA -0.050 nan 4.420 nan 0.000 0.222 13 P C 1.199 178.500 177.300 0.002 0.000 1.153 13 P CA 1.203 64.305 63.100 0.002 0.000 0.798 13 P CB -0.007 31.694 31.700 0.002 0.000 0.796 14 N N 0.022 118.724 118.700 0.002 0.000 2.171 14 N HA -0.120 4.622 4.740 0.003 0.000 0.184 14 N C 1.286 176.798 175.510 0.002 0.000 1.021 14 N CA 1.565 54.616 53.050 0.002 0.000 0.854 14 N CB -0.542 37.947 38.487 0.003 0.000 0.994 14 N HN 0.190 nan 8.380 nan 0.000 0.426 15 C N -2.193 117.109 119.300 0.003 0.000 3.183 15 C HA 0.488 4.950 4.460 0.003 0.000 0.285 15 C C 0.844 175.836 174.990 0.003 0.000 1.313 15 C CA -0.245 58.774 59.018 0.003 0.000 1.711 15 C CB -1.268 26.474 27.740 0.003 0.000 2.135 15 C HN 0.524 nan 8.230 nan 0.000 0.651 16 N N 0.721 119.422 118.700 0.003 0.000 2.741 16 N HA -0.081 4.661 4.740 0.003 0.000 0.250 16 N C 0.943 176.454 175.510 0.003 0.000 1.115 16 N CA 1.688 54.740 53.050 0.002 0.000 0.724 16 N CB -1.392 37.096 38.487 0.002 0.000 1.090 16 N HN 1.715 nan 8.380 nan 0.000 0.558 17 G N -2.815 105.987 108.800 0.003 0.000 2.195 17 G HA2 -0.304 3.658 3.960 0.003 0.000 0.224 17 G HA3 -0.304 3.658 3.960 0.003 0.000 0.224 17 G C 0.978 175.880 174.900 0.003 0.000 0.990 17 G CA 1.007 46.109 45.100 0.004 0.000 0.639 17 G HN 1.441 nan 8.290 nan 0.000 0.514 18 S N 0.084 115.786 115.700 0.003 0.000 2.406 18 S HA 0.339 4.811 4.470 0.003 0.000 0.228 18 S C 2.502 177.104 174.600 0.003 0.000 1.020 18 S CA 1.783 59.985 58.200 0.003 0.000 0.965 18 S CB -0.230 62.971 63.200 0.003 0.000 0.798 18 S HN 2.432 nan 8.310 nan 0.000 0.488 19 G N 1.173 109.975 108.800 0.004 0.000 2.162 19 G HA2 -0.208 3.754 3.960 0.003 0.000 0.260 19 G HA3 -0.208 3.754 3.960 0.003 0.000 0.260 19 G C 0.018 174.920 174.900 0.004 0.000 0.976 19 G CA 0.200 45.302 45.100 0.004 0.000 0.655 19 G HN 0.576 nan 8.290 nan 0.000 0.533 20 R N 0.012 120.514 120.500 0.003 0.000 2.750 20 R HA 0.653 4.995 4.340 0.003 0.000 0.281 20 R C -0.479 175.822 176.300 0.003 0.000 0.972 20 R CA -0.903 55.199 56.100 0.003 0.000 0.912 20 R CB 1.625 31.926 30.300 0.003 0.000 1.187 20 R HN 0.416 nan 8.270 nan 0.000 0.464 21 E N 2.115 122.317 120.200 0.002 0.000 3.651 21 E HA 0.100 4.452 4.350 0.003 0.000 0.220 21 E C -0.751 175.850 176.600 0.002 0.000 1.222 21 E CA -0.280 56.121 56.400 0.002 0.000 1.114 21 E CB 0.510 30.212 29.700 0.002 0.000 1.278 21 E HN 0.281 nan 8.360 nan 0.000 0.412 22 E N 2.295 122.496 120.200 0.002 0.000 2.975 22 E HA -0.103 4.249 4.350 0.003 0.000 0.269 22 E C -1.620 174.981 176.600 0.002 0.000 0.905 22 E CA -0.159 56.242 56.400 0.002 0.000 0.967 22 E CB 0.400 30.101 29.700 0.002 0.000 0.925 22 E HN 0.456 nan 8.360 nan 0.000 0.507 23 P HA 0.170 nan 4.420 nan 0.000 0.254 23 P C -0.309 176.992 177.300 0.002 0.000 1.494 23 P CA 0.144 63.245 63.100 0.002 0.000 0.961 23 P CB 0.701 32.401 31.700 0.001 0.000 1.493 24 E N 1.348 121.549 120.200 0.002 0.000 2.249 24 E HA 0.415 4.767 4.350 0.003 0.000 0.263 24 E C -2.611 173.990 176.600 0.002 0.000 0.950 24 E CA -2.552 53.850 56.400 0.002 0.000 0.827 24 E CB 1.008 30.709 29.700 0.002 0.000 1.220 24 E HN 0.088 nan 8.360 nan 0.000 0.411 25 P HA 0.006 nan 4.420 nan 0.000 0.272 25 P C 0.182 177.484 177.300 0.003 0.000 1.223 25 P CA -0.340 62.762 63.100 0.003 0.000 0.784 25 P CB 0.535 32.237 31.700 0.003 0.000 0.923 26 C N 5.072 124.374 119.300 0.003 0.000 2.648 26 C HA 0.144 4.606 4.460 0.003 0.000 0.415 26 C C -1.001 173.991 174.990 0.004 0.000 1.366 26 C CA -1.236 57.784 59.018 0.003 0.000 1.756 26 C CB -0.983 26.759 27.740 0.004 0.000 2.549 26 C HN 0.445 nan 8.230 nan 0.000 0.597 27 P HA -0.055 nan 4.420 nan 0.000 0.226 27 P C 1.310 178.613 177.300 0.005 0.000 1.153 27 P CA 1.175 64.277 63.100 0.004 0.000 0.777 27 P CB -0.013 31.689 31.700 0.003 0.000 0.794 28 K N -0.040 120.363 120.400 0.004 0.000 2.137 28 K HA -0.049 4.273 4.320 0.003 0.000 0.202 28 K C 1.207 177.811 176.600 0.006 0.000 1.052 28 K CA 1.525 57.815 56.287 0.005 0.000 0.961 28 K CB -0.088 32.414 32.500 0.004 0.000 0.741 28 K HN 0.251 nan 8.250 nan 0.000 0.452 29 C N -0.808 118.495 119.300 0.006 0.000 3.243 29 C HA 0.411 4.873 4.460 0.003 0.000 0.286 29 C C 0.661 175.655 174.990 0.007 0.000 1.373 29 C CA -0.838 58.184 59.018 0.007 0.000 1.749 29 C CB -0.734 27.010 27.740 0.007 0.000 2.313 29 C HN 0.531 nan 8.230 nan 0.000 0.644 30 L N 1.660 122.887 121.223 0.006 0.000 3.839 30 L HA -0.068 4.274 4.340 0.003 0.000 0.416 30 L C 1.244 178.118 176.870 0.006 0.000 1.195 30 L CA 1.555 56.399 54.840 0.006 0.000 0.946 30 L CB -1.365 40.699 42.059 0.007 0.000 1.891 30 L HN 1.449 nan 8.230 nan 0.000 0.963 31 G N -1.881 106.922 108.800 0.005 0.000 2.175 31 G HA2 -0.359 3.603 3.960 0.003 0.000 0.244 31 G HA3 -0.359 3.603 3.960 0.003 0.000 0.244 31 G C 1.027 175.930 174.900 0.005 0.000 0.982 31 G CA 0.403 45.506 45.100 0.005 0.000 0.641 31 G HN 0.546 nan 8.290 nan 0.000 0.527 32 K N 0.167 120.571 120.400 0.006 0.000 2.228 32 K HA 0.343 4.665 4.320 0.003 0.000 0.202 32 K C 2.040 178.644 176.600 0.006 0.000 1.051 32 K CA 0.787 57.078 56.287 0.007 0.000 0.960 32 K CB -0.029 32.476 32.500 0.008 0.000 0.743 32 K HN 1.352 nan 8.250 nan 0.000 0.458 33 G N 1.319 110.123 108.800 0.006 0.000 2.159 33 G HA2 -0.249 3.713 3.960 0.003 0.000 0.256 33 G HA3 -0.249 3.713 3.960 0.003 0.000 0.256 33 G C 0.073 174.977 174.900 0.006 0.000 0.977 33 G CA 0.293 45.397 45.100 0.005 0.000 0.652 33 G HN 0.294 nan 8.290 nan 0.000 0.531 34 V N -1.747 118.171 119.914 0.007 0.000 3.087 34 V HA 0.897 5.019 4.120 0.003 0.000 0.306 34 V C 0.047 176.146 176.094 0.008 0.000 1.187 34 V CA -0.975 61.329 62.300 0.007 0.000 0.999 34 V CB 2.094 33.922 31.823 0.008 0.000 1.049 34 V HN 1.149 nan 8.190 nan 0.000 0.431 35 I N 0.276 120.851 120.570 0.008 0.000 2.957 35 I HA 0.718 4.890 4.170 0.003 0.000 0.310 35 I C -0.728 175.395 176.117 0.011 0.000 1.063 35 I CA -1.227 60.079 61.300 0.009 0.000 1.033 35 I CB 2.159 40.163 38.000 0.007 0.000 1.230 35 I HN 0.610 nan 8.210 nan 0.000 0.447 36 L N 2.365 123.596 121.223 0.013 0.000 2.350 36 L HA 0.403 4.745 4.340 0.003 0.000 0.275 36 L C 0.814 177.691 176.870 0.011 0.000 1.099 36 L CA -0.532 54.317 54.840 0.015 0.000 0.808 36 L CB 1.454 43.526 42.059 0.021 0.000 1.149 36 L HN 0.837 nan 8.230 nan 0.000 0.442 37 T N -1.076 113.485 114.554 0.011 0.000 2.770 37 T HA 0.354 4.706 4.350 0.003 0.000 0.281 37 T C 1.173 175.878 174.700 0.008 0.000 0.981 37 T CA -0.106 61.998 62.100 0.007 0.000 0.955 37 T CB 1.357 70.229 68.868 0.006 0.000 1.060 37 T HN 0.624 nan 8.240 nan 0.000 0.531 38 A N 0.021 122.842 122.820 0.003 0.000 1.902 38 A HA -0.088 4.234 4.320 0.003 0.000 0.217 38 A C 2.409 179.996 177.584 0.005 0.000 1.181 38 A CA 1.981 54.018 52.037 -0.000 0.000 0.623 38 A CB -1.295 17.702 19.000 -0.006 0.000 0.818 38 A HN 0.871 nan 8.150 nan 0.000 0.443 39 Q N 0.012 119.815 119.800 0.005 0.000 2.050 39 Q HA -0.055 4.287 4.340 0.003 0.000 0.202 39 Q C 1.960 177.972 176.000 0.020 0.000 0.980 39 Q CA 2.394 58.201 55.803 0.007 0.000 0.840 39 Q CB -1.085 27.655 28.738 0.003 0.000 0.898 39 Q HN 0.475 nan 8.270 nan 0.000 0.424 40 G N -0.491 108.323 108.800 0.023 0.000 2.418 40 G HA2 -0.266 3.696 3.960 0.003 0.000 0.217 40 G HA3 -0.266 3.696 3.960 0.003 0.000 0.217 40 G C 1.586 176.516 174.900 0.050 0.000 1.158 40 G CA 1.341 46.462 45.100 0.034 0.000 0.771 40 G HN 0.559 nan 8.290 nan 0.000 0.545 41 S N 0.072 115.798 115.700 0.043 0.000 2.382 41 S HA -0.119 4.353 4.470 0.003 0.000 0.228 41 S C 2.233 176.887 174.600 0.089 0.000 1.027 41 S CA 1.995 60.230 58.200 0.057 0.000 0.991 41 S CB -0.822 62.395 63.200 0.028 0.000 0.823 41 S HN 0.248 nan 8.310 nan 0.000 0.469 42 T N 2.941 117.534 114.554 0.065 0.000 2.746 42 T HA 0.108 4.460 4.350 0.003 0.000 0.267 42 T C 1.711 176.499 174.700 0.147 0.000 1.039 42 T CA 1.502 63.652 62.100 0.084 0.000 1.142 42 T CB -0.495 68.391 68.868 0.030 0.000 0.866 42 T HN 0.322 nan 8.240 nan 0.000 0.444 43 L N 0.128 121.420 121.223 0.116 0.000 2.072 43 L HA 0.019 4.361 4.340 0.003 0.000 0.205 43 L C 2.417 179.410 176.870 0.205 0.000 1.079 43 L CA 0.652 55.584 54.840 0.152 0.000 0.752 43 L CB -0.491 41.623 42.059 0.093 0.000 0.906 43 L HN 0.208 nan 8.230 nan 0.000 0.436 44 L N -0.716 120.596 121.223 0.147 0.000 2.056 44 L HA -0.244 4.098 4.340 0.003 0.000 0.207 44 L C 2.696 179.640 176.870 0.124 0.000 1.078 44 L CA 1.785 56.695 54.840 0.116 0.000 0.749 44 L CB -0.847 41.262 42.059 0.084 0.000 0.901 44 L HN 0.281 nan 8.230 nan 0.000 0.433 45 H N -1.260 117.857 119.070 0.078 0.000 2.387 45 H HA -0.254 4.304 4.556 0.002 0.000 0.299 45 H C 2.108 177.489 175.328 0.089 0.000 1.090 45 H CA 2.178 58.261 56.048 0.057 0.000 1.332 45 H CB -0.223 29.570 29.762 0.052 0.000 1.386 45 H HN 0.499 nan 8.280 nan 0.000 0.516 46 F N 1.077 121.070 119.950 0.073 0.000 2.075 46 F HA -0.204 4.325 4.527 0.003 0.000 0.297 46 F C 2.347 178.192 175.800 0.074 0.000 1.113 46 F CA 1.163 59.216 58.000 0.089 0.000 1.218 46 F CB -0.282 38.797 39.000 0.131 0.000 0.984 46 F HN 0.020 nan 8.300 nan 0.000 0.472 47 I N 1.035 121.579 120.570 -0.042 0.000 2.127 47 I HA -0.296 3.876 4.170 0.003 0.000 0.241 47 I C 2.302 178.302 176.117 -0.195 0.000 1.075 47 I CA 1.614 62.820 61.300 -0.157 0.000 1.334 47 I CB -1.461 36.544 38.000 0.009 0.000 1.040 47 I HN 0.229 nan 8.210 nan 0.000 0.405 48 K N 0.628 120.930 120.400 -0.163 0.000 2.063 48 K HA -0.243 4.079 4.320 0.003 0.000 0.208 48 K C 2.152 178.547 176.600 -0.342 0.000 1.048 48 K CA 1.608 57.778 56.287 -0.195 0.000 0.928 48 K CB -0.182 32.216 32.500 -0.169 0.000 0.713 48 K HN 0.226 nan 8.250 nan 0.000 0.442 49 K N 0.136 120.244 120.400 -0.487 0.000 2.097 49 K HA -0.166 4.156 4.320 0.003 0.000 0.206 49 K C 1.759 177.870 176.600 -0.815 0.000 1.049 49 K CA 1.348 57.218 56.287 -0.694 0.000 0.933 49 K CB 0.080 32.142 32.500 -0.730 0.000 0.717 49 K HN 0.319 nan 8.250 nan 0.000 0.442 50 H N -0.696 118.087 119.070 -0.479 0.000 2.520 50 H HA 0.100 4.658 4.556 0.003 0.000 0.279 50 H C 1.817 177.059 175.328 -0.144 0.000 0.990 50 H CA 0.882 56.724 56.048 -0.344 0.000 1.288 50 H CB 0.469 29.951 29.762 -0.466 0.000 1.446 50 H HN 0.194 nan 8.280 nan 0.000 0.538 51 I N -0.249 120.286 120.570 -0.059 0.000 3.603 51 I HA -0.072 4.100 4.170 0.003 0.000 0.297 51 I C 0.792 176.973 176.117 0.107 0.000 1.269 51 I CA 0.327 61.642 61.300 0.026 0.000 1.361 51 I CB 0.055 38.043 38.000 -0.020 0.000 1.063 51 I HN 0.181 nan 8.210 nan 0.000 0.448 52 H N -0.071 118.931 119.070 -0.113 0.000 5.117 52 H HA -0.299 4.258 4.556 0.002 0.000 0.074 52 H C 1.045 176.326 175.328 -0.078 0.000 0.550 52 H CA 2.114 58.099 56.048 -0.104 0.000 1.091 52 H CB -0.725 28.988 29.762 -0.081 0.000 0.520 52 H HN 0.538 nan 8.280 nan 0.000 0.712 53 E N 0.000 120.238 120.200 0.064 0.000 0.000 53 E HA 0.000 4.352 4.350 0.003 0.000 0.000 53 E CA 0.000 56.413 56.400 0.021 0.000 0.000 53 E CB 0.000 29.711 29.700 0.018 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000