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 3izs_1_d DATA FIRST_RESID 38 DATA SEQUENCE KFRRNHKHAL HGTAKALAAA KK 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 38 K HA 0.000 nan 4.320 nan 0.000 0.191 38 K C 0.000 176.495 176.600 -0.176 0.000 0.988 38 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 38 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 39 F N 3.443 123.376 119.950 -0.029 0.000 2.095 39 F HA -0.156 4.371 4.527 0.000 0.000 0.298 39 F C 2.575 178.343 175.800 -0.052 0.000 1.104 39 F CA 2.184 60.166 58.000 -0.031 0.000 1.232 39 F CB -0.376 38.603 39.000 -0.035 0.000 0.987 39 F HN 0.219 nan 8.300 nan 0.000 0.475 40 R N 0.630 121.208 120.500 0.130 0.000 2.092 40 R HA -0.086 4.254 4.340 0.000 0.000 0.231 40 R C 2.119 178.374 176.300 -0.075 0.000 1.119 40 R CA 1.312 57.409 56.100 -0.005 0.000 0.970 40 R CB -0.720 29.565 30.300 -0.026 0.000 0.864 40 R HN 0.201 nan 8.270 nan 0.000 0.440 41 R N 1.387 121.803 120.500 -0.139 0.000 2.070 41 R HA -0.099 4.242 4.340 0.000 0.000 0.233 41 R C 2.292 178.190 176.300 -0.670 0.000 1.137 41 R CA 1.962 57.822 56.100 -0.400 0.000 0.945 41 R CB -0.610 29.578 30.300 -0.187 0.000 0.845 41 R HN 0.622 nan 8.270 nan 0.000 0.430 42 N N 0.287 118.835 118.700 -0.254 0.000 2.244 42 N HA -0.242 4.498 4.740 0.000 0.000 0.183 42 N C 1.875 177.369 175.510 -0.026 0.000 1.016 42 N CA 1.199 54.185 53.050 -0.106 0.000 0.866 42 N CB -0.621 37.857 38.487 -0.015 0.000 0.980 42 N HN 0.389 nan 8.380 nan 0.000 0.430 43 H N 1.392 120.404 119.070 -0.096 0.000 2.321 43 H HA 0.001 4.557 4.556 0.000 0.000 0.300 43 H C 1.355 176.658 175.328 -0.041 0.000 1.087 43 H CA 1.669 57.694 56.048 -0.037 0.000 1.319 43 H CB 0.256 30.014 29.762 -0.007 0.000 1.379 43 H HN 0.115 nan 8.280 nan 0.000 0.501 44 K N -0.340 120.101 120.400 0.068 0.000 2.062 44 K HA -0.056 4.264 4.320 0.000 0.000 0.205 44 K C 2.308 178.977 176.600 0.115 0.000 1.051 44 K CA 1.395 57.725 56.287 0.072 0.000 0.941 44 K CB -0.255 32.243 32.500 -0.004 0.000 0.719 44 K HN 0.564 nan 8.250 nan 0.000 0.440 45 H N -0.977 118.120 119.070 0.045 0.000 2.357 45 H HA -0.016 4.540 4.556 0.000 0.000 0.301 45 H C 1.922 177.259 175.328 0.013 0.000 1.082 45 H CA 0.700 56.757 56.048 0.015 0.000 1.342 45 H CB 0.033 29.800 29.762 0.007 0.000 1.389 45 H HN 0.241 nan 8.280 nan 0.000 0.511 46 A N 1.211 124.103 122.820 0.121 0.000 1.898 46 A HA -0.120 4.200 4.320 0.000 0.000 0.216 46 A C 2.359 179.965 177.584 0.038 0.000 1.181 46 A CA 1.058 53.130 52.037 0.059 0.000 0.620 46 A CB -0.719 18.289 19.000 0.014 0.000 0.819 46 A HN 0.396 nan 8.150 nan 0.000 0.442 47 L N -2.125 119.103 121.223 0.008 0.000 1.994 47 L HA -0.084 4.256 4.340 0.000 0.000 0.208 47 L C 0.695 177.640 176.870 0.126 0.000 1.071 47 L CA 1.835 56.677 54.840 0.004 0.000 0.745 47 L CB 0.049 42.076 42.059 -0.054 0.000 0.892 47 L HN 0.622 nan 8.230 nan 0.000 0.431 48 H N -0.725 118.363 119.070 0.029 0.000 3.221 48 H HA 0.543 5.100 4.556 0.000 0.000 0.324 48 H C -0.726 174.638 175.328 0.059 0.000 1.212 48 H CA -0.185 55.883 56.048 0.033 0.000 1.624 48 H CB 0.662 30.439 29.762 0.024 0.000 1.899 48 H HN 0.300 nan 8.280 nan 0.000 0.538 49 G N 1.277 110.074 108.800 -0.004 0.000 2.495 49 G HA2 0.357 4.317 3.960 0.000 0.000 0.294 49 G HA3 0.357 4.317 3.960 0.000 0.000 0.294 49 G C -1.182 173.705 174.900 -0.023 0.000 1.397 49 G CA -0.449 44.598 45.100 -0.088 0.000 0.790 49 G HN 0.485 nan 8.290 nan 0.000 0.486 50 T N -0.300 114.221 114.554 -0.055 0.000 2.910 50 T HA 0.497 4.848 4.350 0.000 0.000 0.293 50 T C 1.728 176.417 174.700 -0.017 0.000 1.015 50 T CA 0.909 62.994 62.100 -0.025 0.000 1.094 50 T CB 1.026 69.876 68.868 -0.029 0.000 0.968 50 T HN 1.263 nan 8.240 nan 0.000 0.521 51 A N 4.058 126.879 122.820 0.001 0.000 1.902 51 A HA -0.016 4.305 4.320 0.000 0.000 0.217 51 A C 2.212 179.796 177.584 -0.000 0.000 1.181 51 A CA 1.668 53.712 52.037 0.010 0.000 0.623 51 A CB -0.557 18.450 19.000 0.012 0.000 0.818 51 A HN 0.787 nan 8.150 nan 0.000 0.443 52 K N -0.041 120.351 120.400 -0.013 0.000 2.057 52 K HA 0.023 4.343 4.320 0.000 0.000 0.207 52 K C 2.090 178.668 176.600 -0.038 0.000 1.049 52 K CA 1.381 57.656 56.287 -0.021 0.000 0.931 52 K CB -0.538 31.949 32.500 -0.022 0.000 0.714 52 K HN 0.405 nan 8.250 nan 0.000 0.440 53 A N 0.613 123.394 122.820 -0.066 0.000 1.933 53 A HA -0.147 4.173 4.320 0.000 0.000 0.218 53 A C 2.164 179.652 177.584 -0.161 0.000 1.175 53 A CA 1.526 53.485 52.037 -0.130 0.000 0.628 53 A CB -0.657 18.230 19.000 -0.189 0.000 0.814 53 A HN 0.372 nan 8.150 nan 0.000 0.444 54 L N -0.789 120.396 121.223 -0.063 0.000 2.046 54 L HA -0.136 4.204 4.340 0.000 0.000 0.208 54 L C 2.723 179.653 176.870 0.100 0.000 1.077 54 L CA 1.697 56.594 54.840 0.095 0.000 0.747 54 L CB -0.362 41.779 42.059 0.138 0.000 0.896 54 L HN 0.373 nan 8.230 nan 0.000 0.432 55 A N -0.164 122.675 122.820 0.032 0.000 1.841 55 A HA -0.099 4.221 4.320 0.000 0.000 0.214 55 A C 2.427 180.019 177.584 0.013 0.000 1.195 55 A CA 1.650 53.700 52.037 0.022 0.000 0.611 55 A CB -1.166 17.837 19.000 0.005 0.000 0.835 55 A HN 0.565 nan 8.150 nan 0.000 0.443 56 A N -0.287 122.533 122.820 -0.000 0.000 1.898 56 A HA 0.207 4.527 4.320 0.000 0.000 0.216 56 A C 2.497 180.080 177.584 -0.003 0.000 1.181 56 A CA 2.050 54.084 52.037 -0.006 0.000 0.620 56 A CB -1.039 17.953 19.000 -0.012 0.000 0.819 56 A HN 1.080 nan 8.150 nan 0.000 0.442 57 A N 0.167 122.990 122.820 0.004 0.000 1.933 57 A HA -0.191 4.129 4.320 0.000 0.000 0.218 57 A C 2.121 179.709 177.584 0.007 0.000 1.175 57 A CA 2.066 54.108 52.037 0.008 0.000 0.628 57 A CB -0.487 18.524 19.000 0.018 0.000 0.814 57 A HN 0.617 nan 8.150 nan 0.000 0.444 58 K N 0.435 120.840 120.400 0.009 0.000 2.063 58 K HA -0.158 4.163 4.320 0.000 0.000 0.208 58 K C 0.661 177.243 176.600 -0.031 0.000 1.048 58 K CA 1.179 57.456 56.287 -0.017 0.000 0.928 58 K CB -0.201 32.276 32.500 -0.038 0.000 0.713 58 K HN 0.519 nan 8.250 nan 0.000 0.442 59 K N 0.000 120.386 120.400 -0.023 0.000 2.780 59 K HA 0.000 4.320 4.320 0.000 0.000 0.191 59 K CA 0.000 56.273 56.287 -0.022 0.000 0.838 59 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 59 K HN 0.000 nan 8.250 nan 0.000 0.543