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 3oeh_1_R DATA FIRST_RESID 10 DATA SEQUENCE YAAYLNVAAQ AIRXXXXTEL QTASVLNRSQ TDAFYTQY 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 10 Y CA 0.000 58.096 58.100 -0.008 0.000 1.940 10 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 11 A N 1.657 124.516 122.820 0.064 0.000 1.933 11 A HA 0.011 4.331 4.320 0.000 0.000 0.218 11 A C 2.182 179.706 177.584 -0.101 0.000 1.175 11 A CA 2.492 54.516 52.037 -0.022 0.000 0.628 11 A CB -1.303 17.733 19.000 0.061 0.000 0.814 11 A HN 0.867 nan 8.150 nan 0.000 0.444 12 A N -1.514 121.265 122.820 -0.069 0.000 1.933 12 A HA 0.056 4.376 4.320 0.000 0.000 0.218 12 A C 2.366 179.883 177.584 -0.111 0.000 1.175 12 A CA 2.230 54.223 52.037 -0.073 0.000 0.628 12 A CB -1.327 17.645 19.000 -0.047 0.000 0.814 12 A HN 1.216 nan 8.150 nan 0.000 0.444 13 Y N -1.535 118.667 120.300 -0.164 0.000 2.070 13 Y HA 0.080 4.630 4.550 0.000 0.000 0.279 13 Y C 3.085 178.856 175.900 -0.216 0.000 1.134 13 Y CA 2.543 60.529 58.100 -0.190 0.000 1.113 13 Y CB -1.298 37.019 38.460 -0.239 0.000 0.981 13 Y HN 0.707 nan 8.280 nan 0.000 0.487 14 L N 0.983 122.005 121.223 -0.335 0.000 2.447 14 L HA -0.039 4.301 4.340 0.000 0.000 0.225 14 L C 2.007 178.793 176.870 -0.140 0.000 1.148 14 L CA 2.921 57.608 54.840 -0.255 0.000 0.808 14 L CB -2.813 39.053 42.059 -0.321 0.000 0.928 14 L HN 0.959 nan 8.230 nan 0.000 0.448 15 N N -0.843 117.784 118.700 -0.121 0.000 2.387 15 N HA 0.244 4.984 4.740 0.000 0.000 0.176 15 N C 2.153 177.625 175.510 -0.064 0.000 1.022 15 N CA 1.761 54.766 53.050 -0.076 0.000 0.883 15 N CB -0.432 38.018 38.487 -0.062 0.000 1.019 15 N HN 1.015 nan 8.380 nan 0.000 0.435 16 V N -0.413 119.458 119.914 -0.071 0.000 2.982 16 V HA 0.368 4.488 4.120 0.000 0.000 0.265 16 V C 2.372 178.435 176.094 -0.051 0.000 1.122 16 V CA 2.489 64.756 62.300 -0.056 0.000 1.143 16 V CB -1.060 30.728 31.823 -0.057 0.000 0.726 16 V HN 0.732 nan 8.190 nan 0.000 0.507 17 A N -1.073 121.712 122.820 -0.059 0.000 2.085 17 A HA 0.565 4.885 4.320 0.000 0.000 0.208 17 A C 2.359 179.919 177.584 -0.040 0.000 1.191 17 A CA 1.385 53.392 52.037 -0.049 0.000 0.799 17 A CB -0.145 18.820 19.000 -0.059 0.000 0.877 17 A HN 1.002 nan 8.150 nan 0.000 0.473 18 A N -0.856 121.939 122.820 -0.042 0.000 1.872 18 A HA 0.151 4.471 4.320 0.000 0.000 0.214 18 A C 2.312 179.881 177.584 -0.024 0.000 1.187 18 A CA 2.145 54.163 52.037 -0.032 0.000 0.614 18 A CB -0.804 18.177 19.000 -0.033 0.000 0.826 18 A HN 0.734 nan 8.150 nan 0.000 0.442 19 Q N -1.140 118.645 119.800 -0.025 0.000 2.398 19 Q HA 0.474 4.814 4.340 0.000 0.000 0.204 19 Q C 2.207 178.196 176.000 -0.019 0.000 0.932 19 Q CA 1.459 57.250 55.803 -0.020 0.000 0.916 19 Q CB -1.010 27.717 28.738 -0.019 0.000 1.024 19 Q HN 1.005 nan 8.270 nan 0.000 0.504 20 A N 0.699 123.505 122.820 -0.022 0.000 1.969 20 A HA 0.181 4.501 4.320 0.000 0.000 0.218 20 A C 2.503 180.077 177.584 -0.017 0.000 1.169 20 A CA 2.263 54.288 52.037 -0.020 0.000 0.635 20 A CB -0.889 18.096 19.000 -0.024 0.000 0.810 20 A HN 1.222 nan 8.150 nan 0.000 0.445 21 I N -0.535 120.024 120.570 -0.018 0.000 2.193 21 I HA 0.264 4.434 4.170 0.000 0.000 0.240 21 I C 2.091 178.201 176.117 -0.012 0.000 1.084 21 I CA 1.884 63.176 61.300 -0.014 0.000 1.365 21 I CB -2.114 35.877 38.000 -0.015 0.000 1.064 21 I HN 0.765 nan 8.210 nan 0.000 0.410 28 E N 0.103 120.302 120.200 -0.002 0.000 2.665 28 E HA 0.754 5.104 4.350 0.000 0.000 0.225 28 E C 2.277 178.876 176.600 -0.002 0.000 0.922 28 E CA 1.066 57.465 56.400 -0.002 0.000 1.242 28 E CB -0.953 28.746 29.700 -0.001 0.000 1.197 28 E HN 1.523 nan 8.360 nan 0.000 0.581 29 L N -0.583 120.638 121.223 -0.002 0.000 2.034 29 L HA 0.320 4.660 4.340 0.000 0.000 0.217 29 L C 1.960 178.829 176.870 -0.002 0.000 1.077 29 L CA 3.480 58.319 54.840 -0.002 0.000 0.769 29 L CB -1.571 40.487 42.059 -0.002 0.000 0.890 29 L HN 1.435 nan 8.230 nan 0.000 0.435 30 Q N -3.231 116.567 119.800 -0.002 0.000 2.468 30 Q HA 0.520 4.860 4.340 0.000 0.000 0.263 30 Q C -0.037 175.961 176.000 -0.002 0.000 0.979 30 Q CA 0.229 56.031 55.803 -0.002 0.000 0.932 30 Q CB 0.507 29.244 28.738 -0.002 0.000 1.462 30 Q HN 0.831 nan 8.270 nan 0.000 0.403 31 T N -1.269 113.284 114.554 -0.002 0.000 3.622 31 T HA 0.438 4.788 4.350 0.000 0.000 0.312 31 T C 1.598 176.297 174.700 -0.001 0.000 0.888 31 T CA 0.864 62.963 62.100 -0.002 0.000 0.957 31 T CB 0.297 69.164 68.868 -0.002 0.000 1.200 31 T HN 1.416 nan 8.240 nan 0.000 0.633 32 A N 2.125 124.945 122.820 -0.001 0.000 1.834 32 A HA 0.286 4.606 4.320 0.000 0.000 0.216 32 A C 2.353 179.937 177.584 -0.000 0.000 1.203 32 A CA 2.125 54.162 52.037 -0.001 0.000 0.621 32 A CB -1.125 17.875 19.000 -0.000 0.000 0.841 32 A HN 0.675 nan 8.150 nan 0.000 0.446 33 S N -1.553 114.147 115.700 -0.001 0.000 2.539 33 S HA 0.559 5.029 4.470 0.000 0.000 0.221 33 S C 1.583 176.182 174.600 -0.001 0.000 0.987 33 S CA 0.831 59.030 58.200 -0.000 0.000 0.929 33 S CB -0.527 62.673 63.200 -0.000 0.000 0.832 33 S HN 1.073 nan 8.310 nan 0.000 0.492 34 V N 0.419 120.332 119.914 -0.002 0.000 2.719 34 V HA 0.284 4.404 4.120 0.000 0.000 0.252 34 V C 2.668 178.761 176.094 -0.003 0.000 1.065 34 V CA 1.800 64.098 62.300 -0.003 0.000 1.086 34 V CB -1.118 30.703 31.823 -0.003 0.000 0.700 34 V HN 0.635 nan 8.190 nan 0.000 0.467 35 L N 0.131 121.352 121.223 -0.002 0.000 2.201 35 L HA 0.024 4.364 4.340 0.000 0.000 0.212 35 L C 2.227 179.096 176.870 -0.002 0.000 1.105 35 L CA 2.747 57.586 54.840 -0.002 0.000 0.775 35 L CB -2.460 39.598 42.059 -0.001 0.000 0.913 35 L HN 0.846 nan 8.230 nan 0.000 0.440 36 N N -0.374 118.325 118.700 -0.001 0.000 2.280 36 N HA 0.224 4.964 4.740 0.000 0.000 0.192 36 N C 2.051 177.561 175.510 -0.001 0.000 1.109 36 N CA 1.082 54.132 53.050 -0.001 0.000 0.855 36 N CB -0.543 37.944 38.487 0.000 0.000 0.974 36 N HN 0.845 nan 8.380 nan 0.000 0.482 37 R N 0.565 121.063 120.500 -0.003 0.000 2.299 37 R HA 0.221 4.561 4.340 0.000 0.000 0.197 37 R C 2.104 178.401 176.300 -0.006 0.000 0.971 37 R CA 1.539 57.636 56.100 -0.004 0.000 1.030 37 R CB -0.943 29.354 30.300 -0.005 0.000 0.932 37 R HN 0.741 nan 8.270 nan 0.000 0.477 38 S N -3.457 112.240 115.700 -0.006 0.000 2.649 38 S HA 0.320 4.790 4.470 0.000 0.000 0.246 38 S C 1.028 175.625 174.600 -0.006 0.000 1.057 38 S CA 0.516 58.711 58.200 -0.008 0.000 1.051 38 S CB 0.194 63.388 63.200 -0.009 0.000 1.018 38 S HN 0.796 nan 8.310 nan 0.000 0.569 39 Q N 0.731 120.529 119.800 -0.003 0.000 2.241 39 Q HA 0.747 5.087 4.340 0.000 0.000 0.254 39 Q C -0.230 175.771 176.000 0.002 0.000 0.917 39 Q CA -0.031 55.771 55.803 -0.001 0.000 0.919 39 Q CB 0.462 29.200 28.738 0.001 0.000 1.237 39 Q HN 0.961 nan 8.270 nan 0.000 0.434 40 T N -1.130 113.427 114.554 0.005 0.000 3.193 40 T HA 0.581 4.931 4.350 0.000 0.000 0.332 40 T C 0.070 174.780 174.700 0.017 0.000 1.208 40 T CA 0.274 62.380 62.100 0.009 0.000 1.080 40 T CB 0.696 69.568 68.868 0.007 0.000 1.180 40 T HN 0.899 nan 8.240 nan 0.000 0.469 41 D N 1.096 121.509 120.400 0.021 0.000 2.395 41 D HA 0.614 5.254 4.640 0.000 0.000 0.226 41 D C 0.936 177.261 176.300 0.042 0.000 1.146 41 D CA 0.443 54.460 54.000 0.028 0.000 0.830 41 D CB -0.110 40.703 40.800 0.021 0.000 0.958 41 D HN 1.133 nan 8.370 nan 0.000 0.501 42 A N -0.688 122.160 122.820 0.047 0.000 2.454 42 A HA 0.617 4.937 4.320 0.000 0.000 0.260 42 A C 0.412 178.068 177.584 0.121 0.000 1.106 42 A CA 0.163 52.239 52.037 0.064 0.000 0.780 42 A CB -0.740 18.290 19.000 0.050 0.000 1.044 42 A HN 1.055 nan 8.150 nan 0.000 0.498 43 F N 1.582 121.606 119.950 0.124 0.000 2.461 43 F HA 0.771 5.298 4.527 0.000 0.000 0.332 43 F C -0.285 175.651 175.800 0.226 0.000 1.073 43 F CA -0.863 57.245 58.000 0.180 0.000 1.017 43 F CB 0.463 39.478 39.000 0.026 0.000 1.301 43 F HN 1.102 nan 8.300 nan 0.000 0.492 44 Y N -0.384 119.916 120.300 0.001 0.000 2.399 44 Y HA 0.635 5.185 4.550 0.000 0.000 0.327 44 Y C -1.035 174.866 175.900 0.001 0.000 1.111 44 Y CA -2.148 55.953 58.100 0.002 0.000 1.047 44 Y CB 1.274 39.735 38.460 0.002 0.000 1.259 44 Y HN 0.787 nan 8.280 nan 0.000 0.434 45 T N 2.342 116.856 114.554 -0.067 0.000 2.933 45 T HA 0.762 5.112 4.350 0.000 0.000 0.305 45 T C -0.714 173.970 174.700 -0.027 0.000 1.092 45 T CA -0.350 61.678 62.100 -0.120 0.000 1.008 45 T CB 1.603 70.393 68.868 -0.129 0.000 1.102 45 T HN 1.057 nan 8.240 nan 0.000 0.469 46 Q N -0.038 119.746 119.800 -0.027 0.000 3.662 46 Q HA 0.623 4.963 4.340 0.000 0.000 0.237 46 Q C -0.258 175.735 176.000 -0.012 0.000 0.895 46 Q CA -0.875 54.926 55.803 -0.002 0.000 0.767 46 Q CB -0.612 28.140 28.738 0.024 0.000 1.469 46 Q HN 1.085 nan 8.270 nan 0.000 0.424 47 Y N 0.000 120.287 120.300 -0.021 0.000 0.000 47 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 47 Y CA 0.000 58.087 58.100 -0.021 0.000 0.000 47 Y CB 0.000 38.445 38.460 -0.026 0.000 0.000 47 Y HN 0.000 nan 8.280 nan 0.000 0.000