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 1ovv_1_E DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 Y N 1.847 122.153 120.300 0.011 0.000 2.193 2 Y HA -0.053 4.496 4.550 -0.000 0.000 0.285 2 Y C 1.748 177.657 175.900 0.015 0.000 1.166 2 Y CA 1.182 59.289 58.100 0.012 0.000 1.181 2 Y CB -0.635 37.830 38.460 0.009 0.000 0.976 2 Y HN 0.050 nan 8.280 nan 0.000 0.520 3 L N 0.084 120.924 121.223 -0.639 0.000 2.141 3 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 3 L C 2.719 179.483 176.870 -0.177 0.000 1.094 3 L CA 1.365 55.930 54.840 -0.458 0.000 0.763 3 L CB -0.472 41.293 42.059 -0.490 0.000 0.908 3 L HN 0.259 nan 8.230 nan 0.000 0.437 4 R N -0.379 120.046 120.500 -0.126 0.000 2.090 4 R HA -0.104 4.235 4.340 -0.001 0.000 0.228 4 R C 2.201 178.493 176.300 -0.013 0.000 1.110 4 R CA 0.772 56.841 56.100 -0.051 0.000 0.973 4 R CB 0.065 30.345 30.300 -0.033 0.000 0.869 4 R HN 0.237 nan 8.270 nan 0.000 0.440 5 E N 0.659 120.862 120.200 0.004 0.000 2.150 5 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 5 E C 2.021 178.640 176.600 0.031 0.000 0.985 5 E CA 0.850 57.267 56.400 0.028 0.000 0.814 5 E CB 0.001 29.731 29.700 0.050 0.000 0.752 5 E HN 0.365 nan 8.360 nan 0.000 0.466 6 L N 0.499 121.736 121.223 0.024 0.000 2.017 6 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 6 L C 2.552 179.444 176.870 0.036 0.000 1.073 6 L CA 0.650 55.511 54.840 0.035 0.000 0.745 6 L CB -0.599 41.476 42.059 0.026 0.000 0.894 6 L HN 0.196 nan 8.230 nan 0.000 0.432 7 L N 0.764 121.999 121.223 0.020 0.000 1.997 7 L HA -0.269 4.070 4.340 -0.001 0.000 0.216 7 L C 2.416 179.306 176.870 0.032 0.000 1.074 7 L CA 1.987 56.843 54.840 0.027 0.000 0.763 7 L CB -0.885 41.181 42.059 0.012 0.000 0.890 7 L HN 0.189 nan 8.230 nan 0.000 0.434 8 K N -0.694 119.722 120.400 0.026 0.000 2.281 8 K HA -0.157 4.162 4.320 -0.001 0.000 0.203 8 K C 2.182 178.804 176.600 0.037 0.000 1.046 8 K CA 1.280 57.584 56.287 0.028 0.000 0.938 8 K CB -0.309 32.205 32.500 0.023 0.000 0.737 8 K HN 0.391 nan 8.250 nan 0.000 0.458 9 L N 1.067 122.318 121.223 0.046 0.000 2.072 9 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 9 L C 2.197 179.110 176.870 0.071 0.000 1.079 9 L CA 1.145 56.019 54.840 0.057 0.000 0.752 9 L CB -0.089 42.008 42.059 0.064 0.000 0.906 9 L HN 0.227 nan 8.230 nan 0.000 0.436 10 E N -0.397 119.849 120.200 0.077 0.000 2.285 10 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 10 E C 2.038 178.678 176.600 0.066 0.000 0.997 10 E CA 0.560 57.016 56.400 0.093 0.000 0.845 10 E CB 0.024 29.791 29.700 0.113 0.000 0.782 10 E HN 0.299 nan 8.360 nan 0.000 0.491 11 L N 1.326 122.577 121.223 0.048 0.000 2.093 11 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 11 L C 2.428 179.321 176.870 0.037 0.000 1.085 11 L CA 1.710 56.570 54.840 0.034 0.000 0.755 11 L CB -0.304 41.770 42.059 0.025 0.000 0.904 11 L HN -0.023 nan 8.230 nan 0.000 0.435 12 Q N -0.564 119.261 119.800 0.040 0.000 2.123 12 Q HA -0.058 4.281 4.340 -0.001 0.000 0.199 12 Q C 2.149 178.178 176.000 0.048 0.000 0.966 12 Q CA 1.767 57.590 55.803 0.034 0.000 0.845 12 Q CB -0.309 28.445 28.738 0.027 0.000 0.907 12 Q HN 0.571 nan 8.270 nan 0.000 0.439 13 A N 0.656 123.528 122.820 0.087 0.000 1.902 13 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 13 A C 2.073 179.787 177.584 0.217 0.000 1.181 13 A CA 1.471 53.602 52.037 0.157 0.000 0.623 13 A CB -0.954 18.197 19.000 0.252 0.000 0.818 13 A HN 0.653 nan 8.150 nan 0.000 0.443 14 I N -1.585 119.067 120.570 0.137 0.000 2.439 14 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 14 I C 1.990 178.154 176.117 0.078 0.000 1.139 14 I CA 1.746 63.112 61.300 0.109 0.000 1.438 14 I CB -0.226 37.794 38.000 0.032 0.000 1.085 14 I HN 0.168 nan 8.210 nan 0.000 0.427 15 K N 0.863 121.291 120.400 0.048 0.000 2.001 15 K HA -0.250 4.070 4.320 -0.001 0.000 0.214 15 K C 2.250 178.864 176.600 0.024 0.000 1.050 15 K CA 2.514 58.816 56.287 0.026 0.000 0.934 15 K CB -0.351 32.157 32.500 0.013 0.000 0.718 15 K HN 0.513 nan 8.250 nan 0.000 0.443 16 Q N -0.599 119.201 119.800 -0.001 0.000 2.124 16 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 16 Q C 2.043 177.996 176.000 -0.079 0.000 0.977 16 Q CA 1.618 57.380 55.803 -0.068 0.000 0.850 16 Q CB -0.129 28.512 28.738 -0.160 0.000 0.901 16 Q HN 0.411 nan 8.270 nan 0.000 0.429 17 Y N 0.124 120.427 120.300 0.006 0.000 2.200 17 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 17 Y C 2.571 178.472 175.900 0.001 0.000 1.137 17 Y CA 1.103 59.205 58.100 0.004 0.000 1.163 17 Y CB -0.001 38.450 38.460 -0.015 0.000 0.988 17 Y HN -0.005 nan 8.280 nan 0.000 0.518 18 R N 1.080 121.661 120.500 0.135 0.000 2.096 18 R HA -0.225 4.114 4.340 -0.001 0.000 0.240 18 R C 2.063 178.381 176.300 0.030 0.000 1.139 18 R CA 2.115 58.252 56.100 0.061 0.000 0.952 18 R CB -0.626 29.690 30.300 0.028 0.000 0.854 18 R HN 0.471 nan 8.270 nan 0.000 0.436 19 E N -0.879 119.332 120.200 0.017 0.000 2.049 19 E HA -0.230 4.119 4.350 -0.001 0.000 0.198 19 E C 1.733 178.352 176.600 0.030 0.000 1.007 19 E CA 1.598 57.992 56.400 -0.009 0.000 0.809 19 E CB -0.276 29.432 29.700 0.013 0.000 0.749 19 E HN 0.462 nan 8.360 nan 0.000 0.450 20 A N 0.774 123.645 122.820 0.086 0.000 1.972 20 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 20 A C 2.171 179.838 177.584 0.140 0.000 1.169 20 A CA 0.899 53.027 52.037 0.152 0.000 0.635 20 A CB -0.508 18.529 19.000 0.062 0.000 0.810 20 A HN 0.343 nan 8.150 nan 0.000 0.446 21 L N -1.132 120.150 121.223 0.099 0.000 2.291 21 L HA -0.118 4.222 4.340 -0.001 0.000 0.214 21 L C 2.411 179.302 176.870 0.035 0.000 1.120 21 L CA 1.334 56.217 54.840 0.072 0.000 0.799 21 L CB -0.259 41.835 42.059 0.058 0.000 0.925 21 L HN 0.408 nan 8.230 nan 0.000 0.446 22 E N -0.761 119.431 120.200 -0.014 0.000 2.274 22 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 22 E C 1.698 178.242 176.600 -0.093 0.000 0.996 22 E CA 0.977 57.326 56.400 -0.086 0.000 0.840 22 E CB 0.014 29.610 29.700 -0.174 0.000 0.772 22 E HN 0.389 nan 8.360 nan 0.000 0.491 23 Y N -1.344 118.956 120.300 0.001 0.000 2.420 23 Y HA 0.203 4.753 4.550 -0.000 0.000 0.292 23 Y C 0.270 176.171 175.900 0.002 0.000 1.119 23 Y CA 0.476 58.575 58.100 -0.001 0.000 1.229 23 Y CB 0.952 39.409 38.460 -0.004 0.000 1.026 23 Y HN -0.152 nan 8.280 nan 0.000 0.554 24 V N 1.051 121.057 119.914 0.153 0.000 2.770 24 V HA 0.197 4.316 4.120 -0.001 0.000 0.280 24 V C -0.892 175.243 176.094 0.068 0.000 1.189 24 V CA -1.059 61.300 62.300 0.099 0.000 0.932 24 V CB 1.130 33.011 31.823 0.096 0.000 1.065 24 V HN -0.119 nan 8.190 nan 0.000 0.462 25 K N 6.103 126.531 120.400 0.046 0.000 3.358 25 K HA 0.273 4.593 4.320 -0.001 0.000 0.297 25 K C 0.054 176.672 176.600 0.030 0.000 1.064 25 K CA 0.145 56.452 56.287 0.033 0.000 1.144 25 K CB -0.628 31.884 32.500 0.020 0.000 1.289 25 K HN 0.617 nan 8.250 nan 0.000 0.372 26 L N 1.559 122.806 121.223 0.039 0.000 2.410 26 L HA 0.057 4.396 4.340 -0.001 0.000 0.273 26 L C -1.021 175.863 176.870 0.024 0.000 1.144 26 L CA -1.494 53.364 54.840 0.032 0.000 0.863 26 L CB 0.243 42.326 42.059 0.039 0.000 1.140 26 L HN -0.037 nan 8.230 nan 0.000 0.463 27 P HA -0.237 nan 4.420 nan 0.000 0.218 27 P C 1.668 178.966 177.300 -0.003 0.000 1.150 27 P CA 0.948 64.050 63.100 0.002 0.000 0.841 27 P CB 0.291 31.991 31.700 -0.000 0.000 0.784 28 V N -0.892 119.026 119.914 0.006 0.000 2.379 28 V HA -0.196 3.924 4.120 -0.001 0.000 0.245 28 V C 2.157 178.242 176.094 -0.015 0.000 1.044 28 V CA 1.531 63.830 62.300 -0.002 0.000 1.036 28 V CB -0.946 30.884 31.823 0.012 0.000 0.664 28 V HN -0.013 nan 8.190 nan 0.000 0.453 29 L N 0.439 121.679 121.223 0.028 0.000 2.083 29 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 29 L C 2.802 179.644 176.870 -0.047 0.000 1.083 29 L CA 1.628 56.497 54.840 0.048 0.000 0.752 29 L CB -1.156 41.022 42.059 0.198 0.000 0.899 29 L HN 0.363 nan 8.230 nan 0.000 0.433 30 A N 0.489 123.294 122.820 -0.024 0.000 1.917 30 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 30 A C 2.419 179.938 177.584 -0.107 0.000 1.182 30 A CA 2.359 54.364 52.037 -0.052 0.000 0.633 30 A CB -0.481 18.500 19.000 -0.033 0.000 0.819 30 A HN 0.344 nan 8.150 nan 0.000 0.448 31 K N -0.708 119.629 120.400 -0.105 0.000 2.062 31 K HA 0.029 4.349 4.320 -0.001 0.000 0.205 31 K C 1.695 178.175 176.600 -0.201 0.000 1.051 31 K CA 1.212 57.424 56.287 -0.124 0.000 0.941 31 K CB -0.311 32.139 32.500 -0.083 0.000 0.719 31 K HN 0.419 nan 8.250 nan 0.000 0.440 32 I N 0.872 121.283 120.570 -0.265 0.000 2.226 32 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 32 I C 2.015 177.792 176.117 -0.567 0.000 1.100 32 I CA 0.599 61.621 61.300 -0.464 0.000 1.374 32 I CB -0.306 37.285 38.000 -0.681 0.000 1.057 32 I HN 0.212 nan 8.210 nan 0.000 0.413 33 L N 0.652 121.593 121.223 -0.471 0.000 1.997 33 L HA -0.268 4.072 4.340 -0.001 0.000 0.216 33 L C 2.390 179.092 176.870 -0.280 0.000 1.074 33 L CA 2.029 56.673 54.840 -0.326 0.000 0.763 33 L CB -0.950 41.030 42.059 -0.131 0.000 0.890 33 L HN 0.256 nan 8.230 nan 0.000 0.434 34 E N -0.501 119.553 120.200 -0.242 0.000 2.204 34 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 34 E C 1.915 178.318 176.600 -0.329 0.000 0.989 34 E CA 1.058 57.320 56.400 -0.230 0.000 0.824 34 E CB -0.260 29.338 29.700 -0.169 0.000 0.756 34 E HN 0.582 nan 8.360 nan 0.000 0.477 35 D N 1.011 121.178 120.400 -0.389 0.000 2.123 35 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 35 D C 1.611 177.376 176.300 -0.891 0.000 0.992 35 D CA 0.882 54.539 54.000 -0.570 0.000 0.833 35 D CB 0.021 40.522 40.800 -0.497 0.000 0.954 35 D HN 0.095 nan 8.370 nan 0.000 0.455 36 E N 0.360 120.166 120.200 -0.655 0.000 2.427 36 E HA -0.067 4.283 4.350 -0.001 0.000 0.196 36 E C 1.641 178.038 176.600 -0.339 0.000 1.028 36 E CA 0.282 56.363 56.400 -0.532 0.000 0.864 36 E CB 0.053 29.601 29.700 -0.253 0.000 0.813 36 E HN 0.516 nan 8.360 nan 0.000 0.514 37 E N 0.548 120.550 120.200 -0.329 0.000 2.170 37 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 37 E C 1.963 178.393 176.600 -0.283 0.000 0.981 37 E CA 0.435 56.701 56.400 -0.225 0.000 0.830 37 E CB 0.128 29.720 29.700 -0.180 0.000 0.775 37 E HN 0.044 nan 8.360 nan 0.000 0.470 38 K N 0.387 120.526 120.400 -0.436 0.000 2.217 38 K HA -0.112 4.208 4.320 -0.001 0.000 0.202 38 K C 1.507 177.670 176.600 -0.729 0.000 1.051 38 K CA 1.091 57.003 56.287 -0.625 0.000 0.952 38 K CB 0.034 32.092 32.500 -0.736 0.000 0.736 38 K HN 0.270 nan 8.250 nan 0.000 0.453 39 H N -0.287 118.483 119.070 -0.500 0.000 2.372 39 H HA -0.036 4.520 4.556 -0.001 0.000 0.301 39 H C 2.152 177.428 175.328 -0.086 0.000 1.065 39 H CA 1.101 56.991 56.048 -0.263 0.000 1.364 39 H CB 0.156 29.862 29.762 -0.093 0.000 1.406 39 H HN 0.151 nan 8.280 nan 0.000 0.521 40 I N 1.073 121.666 120.570 0.039 0.000 2.394 40 I HA -0.197 3.973 4.170 -0.001 0.000 0.251 40 I C 2.471 178.607 176.117 0.033 0.000 1.136 40 I CA 1.205 62.531 61.300 0.043 0.000 1.425 40 I CB 0.013 38.019 38.000 0.010 0.000 1.079 40 I HN 0.263 nan 8.210 nan 0.000 0.425 41 E N 0.039 120.221 120.200 -0.031 0.000 2.208 41 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 41 E C 1.833 178.512 176.600 0.132 0.000 0.988 41 E CA 0.852 57.255 56.400 0.005 0.000 0.828 41 E CB -0.118 29.552 29.700 -0.050 0.000 0.763 41 E HN 0.555 nan 8.360 nan 0.000 0.478 42 W N 1.192 122.516 121.300 0.040 0.000 2.380 42 W HA -0.073 4.586 4.660 -0.001 0.000 0.317 42 W C 2.349 178.873 176.519 0.008 0.000 1.196 42 W CA 0.452 57.812 57.345 0.025 0.000 1.307 42 W CB -1.200 28.280 29.460 0.033 0.000 1.157 42 W HN 0.089 nan 8.180 nan 0.000 0.483 43 L N 0.055 121.432 121.223 0.257 0.000 2.043 43 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 43 L C 2.406 179.326 176.870 0.083 0.000 1.075 43 L CA 2.075 56.991 54.840 0.126 0.000 0.752 43 L CB -1.093 41.020 42.059 0.090 0.000 0.891 43 L HN -0.029 nan 8.230 nan 0.000 0.432 44 E N 0.149 120.398 120.200 0.082 0.000 2.072 44 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 44 E C 1.993 178.624 176.600 0.051 0.000 0.985 44 E CA 1.959 58.388 56.400 0.049 0.000 0.801 44 E CB -0.297 29.426 29.700 0.037 0.000 0.750 44 E HN 0.241 nan 8.360 nan 0.000 0.452 45 T N 0.401 115.002 114.554 0.079 0.000 2.620 45 T HA -0.214 4.135 4.350 -0.001 0.000 0.267 45 T C 1.746 176.471 174.700 0.042 0.000 1.044 45 T CA 2.037 64.178 62.100 0.069 0.000 1.161 45 T CB -0.365 68.567 68.868 0.107 0.000 0.862 45 T HN 0.157 nan 8.240 nan 0.000 0.438 46 I N -0.070 120.524 120.570 0.040 0.000 2.617 46 I HA 0.061 4.230 4.170 -0.001 0.000 0.256 46 I C 2.051 178.165 176.117 -0.004 0.000 1.167 46 I CA 0.720 62.025 61.300 0.008 0.000 1.469 46 I CB -0.105 37.891 38.000 -0.007 0.000 1.098 46 I HN 0.199 nan 8.210 nan 0.000 0.436 47 L N -0.378 120.845 121.223 0.001 0.000 2.209 47 L HA 0.139 4.479 4.340 -0.001 0.000 0.207 47 L C 1.628 178.494 176.870 -0.007 0.000 1.094 47 L CA 0.254 55.085 54.840 -0.014 0.000 0.790 47 L CB -0.756 41.291 42.059 -0.019 0.000 0.932 47 L HN 0.279 nan 8.230 nan 0.000 0.447 48 G N 0.000 108.803 108.800 0.005 0.000 5.446 48 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.103 45.100 0.006 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925