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 1ovu_1_B 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 0.000 176.351 176.300 0.085 0.000 2.045 1 D CA 0.000 54.044 54.000 0.073 0.000 0.868 1 D CB 0.000 40.840 40.800 0.067 0.000 0.688 2 Y N 2.247 122.555 120.300 0.012 0.000 2.114 2 Y HA -0.079 4.470 4.550 -0.001 0.000 0.282 2 Y C 2.036 177.947 175.900 0.017 0.000 1.165 2 Y CA 1.418 59.526 58.100 0.014 0.000 1.148 2 Y CB -0.731 37.736 38.460 0.011 0.000 0.972 2 Y HN -0.012 nan 8.280 nan 0.000 0.504 3 L N 0.243 120.933 121.223 -0.888 0.000 2.131 3 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 3 L C 2.756 179.444 176.870 -0.304 0.000 1.092 3 L CA 1.477 55.846 54.840 -0.785 0.000 0.759 3 L CB -0.400 41.298 42.059 -0.601 0.000 0.903 3 L HN 0.259 nan 8.230 nan 0.000 0.435 4 R N -0.799 119.600 120.500 -0.169 0.000 2.193 4 R HA -0.085 4.254 4.340 -0.001 0.000 0.213 4 R C 2.084 178.352 176.300 -0.054 0.000 1.055 4 R CA 0.450 56.502 56.100 -0.080 0.000 0.995 4 R CB 0.095 30.372 30.300 -0.039 0.000 0.893 4 R HN 0.297 nan 8.270 nan 0.000 0.459 5 E N 0.742 120.910 120.200 -0.053 0.000 2.072 5 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 5 E C 2.034 178.623 176.600 -0.018 0.000 0.982 5 E CA 0.855 57.248 56.400 -0.013 0.000 0.803 5 E CB -0.044 29.671 29.700 0.025 0.000 0.755 5 E HN 0.302 nan 8.360 nan 0.000 0.453 6 L N 0.578 121.768 121.223 -0.055 0.000 2.017 6 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 6 L C 2.563 179.423 176.870 -0.017 0.000 1.073 6 L CA 0.656 55.478 54.840 -0.031 0.000 0.745 6 L CB -0.492 41.527 42.059 -0.067 0.000 0.894 6 L HN 0.155 nan 8.230 nan 0.000 0.432 7 L N 0.604 121.804 121.223 -0.039 0.000 1.978 7 L HA -0.319 4.020 4.340 -0.001 0.000 0.218 7 L C 2.598 179.469 176.870 0.000 0.000 1.075 7 L CA 2.218 57.049 54.840 -0.015 0.000 0.767 7 L CB -0.768 41.274 42.059 -0.028 0.000 0.890 7 L HN 0.228 nan 8.230 nan 0.000 0.434 8 K N -1.200 119.198 120.400 -0.003 0.000 2.113 8 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 8 K C 2.114 178.724 176.600 0.017 0.000 1.047 8 K CA 1.828 58.118 56.287 0.006 0.000 0.928 8 K CB -0.421 32.082 32.500 0.005 0.000 0.716 8 K HN 0.324 nan 8.250 nan 0.000 0.446 9 L N 1.828 123.063 121.223 0.020 0.000 2.131 9 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 9 L C 1.705 178.602 176.870 0.046 0.000 1.092 9 L CA 1.841 56.701 54.840 0.034 0.000 0.759 9 L CB -0.480 41.603 42.059 0.039 0.000 0.903 9 L HN 0.245 nan 8.230 nan 0.000 0.435 10 E N -0.749 119.476 120.200 0.043 0.000 2.299 10 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 10 E C 2.211 178.835 176.600 0.039 0.000 0.998 10 E CA 0.759 57.193 56.400 0.057 0.000 0.851 10 E CB 0.015 29.755 29.700 0.067 0.000 0.795 10 E HN 0.502 nan 8.360 nan 0.000 0.492 11 L N 0.584 121.823 121.223 0.026 0.000 2.179 11 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 11 L C 2.592 179.479 176.870 0.029 0.000 1.096 11 L CA 0.745 55.596 54.840 0.019 0.000 0.779 11 L CB -0.216 41.849 42.059 0.010 0.000 0.922 11 L HN 0.023 nan 8.230 nan 0.000 0.443 12 Q N 0.421 120.240 119.800 0.032 0.000 2.124 12 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 12 Q C 2.230 178.260 176.000 0.050 0.000 0.977 12 Q CA 2.059 57.881 55.803 0.031 0.000 0.850 12 Q CB -0.236 28.517 28.738 0.025 0.000 0.901 12 Q HN 0.457 nan 8.270 nan 0.000 0.429 13 A N -0.300 122.566 122.820 0.077 0.000 1.970 13 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 13 A C 2.118 179.833 177.584 0.219 0.000 1.170 13 A CA 0.897 53.019 52.037 0.141 0.000 0.645 13 A CB -0.636 18.473 19.000 0.182 0.000 0.816 13 A HN 0.473 nan 8.150 nan 0.000 0.447 14 I N -0.261 120.383 120.570 0.123 0.000 2.194 14 I HA -0.325 3.845 4.170 -0.001 0.000 0.246 14 I C 2.442 178.626 176.117 0.111 0.000 1.093 14 I CA 2.195 63.552 61.300 0.096 0.000 1.355 14 I CB -0.016 37.988 38.000 0.007 0.000 1.046 14 I HN 0.418 nan 8.210 nan 0.000 0.413 15 K N -0.061 120.381 120.400 0.070 0.000 2.062 15 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 15 K C 2.131 178.753 176.600 0.036 0.000 1.051 15 K CA 1.300 57.611 56.287 0.040 0.000 0.941 15 K CB -0.089 32.426 32.500 0.024 0.000 0.719 15 K HN 0.377 nan 8.250 nan 0.000 0.440 16 Q N -0.770 119.042 119.800 0.019 0.000 2.079 16 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 16 Q C 1.859 177.819 176.000 -0.066 0.000 0.974 16 Q CA 1.767 57.544 55.803 -0.044 0.000 0.840 16 Q CB -0.105 28.566 28.738 -0.111 0.000 0.898 16 Q HN 0.393 nan 8.270 nan 0.000 0.430 17 Y N 0.276 120.575 120.300 -0.001 0.000 2.163 17 Y HA -0.188 4.363 4.550 0.000 0.000 0.288 17 Y C 2.493 178.389 175.900 -0.006 0.000 1.136 17 Y CA 1.182 59.279 58.100 -0.005 0.000 1.147 17 Y CB -0.131 38.316 38.460 -0.022 0.000 0.987 17 Y HN 0.001 nan 8.280 nan 0.000 0.509 18 R N 0.281 120.871 120.500 0.149 0.000 2.154 18 R HA -0.295 4.045 4.340 -0.001 0.000 0.236 18 R C 2.263 178.591 176.300 0.047 0.000 1.121 18 R CA 2.216 58.355 56.100 0.065 0.000 0.915 18 R CB -0.570 29.749 30.300 0.032 0.000 0.856 18 R HN 0.401 nan 8.270 nan 0.000 0.431 19 E N -0.267 119.958 120.200 0.043 0.000 2.187 19 E HA -0.254 4.095 4.350 -0.001 0.000 0.199 19 E C 1.767 178.429 176.600 0.104 0.000 1.004 19 E CA 1.332 57.766 56.400 0.057 0.000 0.813 19 E CB -0.053 29.688 29.700 0.067 0.000 0.736 19 E HN 0.468 nan 8.360 nan 0.000 0.468 20 A N 0.555 123.420 122.820 0.076 0.000 1.969 20 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 20 A C 2.098 179.752 177.584 0.116 0.000 1.169 20 A CA 0.812 52.904 52.037 0.091 0.000 0.635 20 A CB -0.373 18.637 19.000 0.016 0.000 0.810 20 A HN 0.283 nan 8.150 nan 0.000 0.445 21 L N -0.140 121.131 121.223 0.080 0.000 2.395 21 L HA -0.090 4.249 4.340 -0.001 0.000 0.218 21 L C 1.887 178.752 176.870 -0.008 0.000 1.130 21 L CA 0.958 55.828 54.840 0.049 0.000 0.826 21 L CB -0.338 41.746 42.059 0.042 0.000 0.941 21 L HN 0.578 nan 8.230 nan 0.000 0.451 22 E N -1.500 118.654 120.200 -0.077 0.000 2.489 22 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 22 E C 0.672 177.025 176.600 -0.412 0.000 1.057 22 E CA 0.388 56.638 56.400 -0.250 0.000 0.866 22 E CB 0.161 29.654 29.700 -0.345 0.000 0.916 22 E HN 0.493 nan 8.360 nan 0.000 0.500 23 Y N 0.595 120.895 120.300 -0.000 0.000 2.893 23 Y HA 0.172 4.722 4.550 -0.000 0.000 0.195 23 Y C 1.154 177.054 175.900 0.000 0.000 0.964 23 Y CA -0.530 57.569 58.100 -0.002 0.000 1.596 23 Y CB -0.217 38.239 38.460 -0.006 0.000 1.247 23 Y HN -0.113 nan 8.280 nan 0.000 0.464 24 V N 2.635 122.664 119.914 0.192 0.000 2.924 24 V HA 0.091 4.211 4.120 -0.001 0.000 0.305 24 V C 0.259 176.394 176.094 0.068 0.000 1.073 24 V CA 0.046 62.405 62.300 0.098 0.000 1.098 24 V CB 1.262 33.131 31.823 0.076 0.000 1.000 24 V HN 0.484 nan 8.190 nan 0.000 0.484 25 K N 5.513 125.941 120.400 0.046 0.000 2.934 25 K HA 0.207 4.526 4.320 -0.001 0.000 0.210 25 K C -0.391 176.227 176.600 0.029 0.000 1.122 25 K CA -0.690 55.616 56.287 0.032 0.000 1.033 25 K CB 0.388 32.899 32.500 0.017 0.000 0.779 25 K HN 0.618 nan 8.250 nan 0.000 0.459 26 L N 2.150 123.395 121.223 0.037 0.000 2.700 26 L HA 0.102 4.441 4.340 -0.001 0.000 0.272 26 L C -1.860 175.029 176.870 0.031 0.000 1.176 26 L CA -0.621 54.239 54.840 0.033 0.000 0.961 26 L CB 0.804 42.886 42.059 0.039 0.000 1.249 26 L HN 0.074 nan 8.230 nan 0.000 0.487 27 P HA -0.271 nan 4.420 nan 0.000 0.218 27 P C 1.772 179.076 177.300 0.007 0.000 1.165 27 P CA 1.679 64.785 63.100 0.010 0.000 0.922 27 P CB 0.063 31.766 31.700 0.005 0.000 0.794 28 V N -0.649 119.273 119.914 0.013 0.000 2.546 28 V HA -0.238 3.881 4.120 -0.001 0.000 0.254 28 V C 2.203 178.301 176.094 0.006 0.000 1.076 28 V CA 1.584 63.889 62.300 0.008 0.000 1.087 28 V CB -1.104 30.732 31.823 0.021 0.000 0.674 28 V HN 0.054 nan 8.190 nan 0.000 0.470 29 L N -0.347 120.902 121.223 0.043 0.000 2.131 29 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 29 L C 2.669 179.532 176.870 -0.011 0.000 1.092 29 L CA 1.582 56.474 54.840 0.087 0.000 0.759 29 L CB -0.904 41.256 42.059 0.169 0.000 0.903 29 L HN 0.442 nan 8.230 nan 0.000 0.435 30 A N 0.023 122.834 122.820 -0.016 0.000 2.014 30 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 30 A C 2.277 179.810 177.584 -0.084 0.000 1.163 30 A CA 0.952 52.959 52.037 -0.049 0.000 0.652 30 A CB -0.191 18.792 19.000 -0.028 0.000 0.808 30 A HN 0.299 nan 8.150 nan 0.000 0.449 31 K N -0.141 120.214 120.400 -0.075 0.000 2.097 31 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 31 K C 1.730 178.234 176.600 -0.161 0.000 1.049 31 K CA 1.279 57.511 56.287 -0.093 0.000 0.933 31 K CB -0.363 32.100 32.500 -0.061 0.000 0.717 31 K HN 0.517 nan 8.250 nan 0.000 0.442 32 I N 1.452 121.891 120.570 -0.218 0.000 2.099 32 I HA -0.322 3.848 4.170 -0.001 0.000 0.239 32 I C 2.489 178.311 176.117 -0.491 0.000 1.066 32 I CA 1.182 62.234 61.300 -0.413 0.000 1.324 32 I CB -0.396 37.231 38.000 -0.623 0.000 1.037 32 I HN 0.177 nan 8.210 nan 0.000 0.401 33 L N 0.681 121.656 121.223 -0.413 0.000 1.991 33 L HA -0.352 3.987 4.340 -0.001 0.000 0.221 33 L C 2.635 179.332 176.870 -0.287 0.000 1.079 33 L CA 2.312 56.973 54.840 -0.298 0.000 0.778 33 L CB -0.753 41.212 42.059 -0.157 0.000 0.893 33 L HN 0.425 nan 8.230 nan 0.000 0.437 34 E N 0.055 120.116 120.200 -0.232 0.000 2.055 34 E HA -0.328 4.021 4.350 -0.001 0.000 0.209 34 E C 1.723 178.134 176.600 -0.315 0.000 1.036 34 E CA 2.191 58.461 56.400 -0.217 0.000 0.849 34 E CB -0.097 29.509 29.700 -0.156 0.000 0.767 34 E HN 0.398 nan 8.360 nan 0.000 0.461 35 D N 0.339 120.538 120.400 -0.334 0.000 2.204 35 D HA -0.232 4.408 4.640 -0.001 0.000 0.189 35 D C 1.945 177.739 176.300 -0.844 0.000 1.006 35 D CA 1.914 55.620 54.000 -0.491 0.000 0.855 35 D CB -0.333 40.246 40.800 -0.369 0.000 0.946 35 D HN 0.386 nan 8.370 nan 0.000 0.448 36 E N 0.477 120.277 120.200 -0.667 0.000 2.150 36 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 36 E C 2.074 178.391 176.600 -0.472 0.000 0.985 36 E CA 0.539 56.541 56.400 -0.664 0.000 0.814 36 E CB -0.286 29.202 29.700 -0.353 0.000 0.752 36 E HN 0.542 nan 8.360 nan 0.000 0.466 37 E N 1.421 121.405 120.200 -0.361 0.000 2.077 37 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 37 E C 2.113 178.508 176.600 -0.342 0.000 0.989 37 E CA 0.876 57.118 56.400 -0.264 0.000 0.800 37 E CB -0.055 29.528 29.700 -0.195 0.000 0.746 37 E HN 0.121 nan 8.360 nan 0.000 0.452 38 K N 0.470 120.589 120.400 -0.467 0.000 1.987 38 K HA -0.235 4.084 4.320 -0.001 0.000 0.216 38 K C 2.064 178.160 176.600 -0.839 0.000 1.051 38 K CA 2.005 57.885 56.287 -0.678 0.000 0.942 38 K CB -0.288 31.787 32.500 -0.709 0.000 0.722 38 K HN 0.351 nan 8.250 nan 0.000 0.444 39 H N 0.291 118.934 119.070 -0.712 0.000 2.321 39 H HA -0.166 4.390 4.556 -0.001 0.000 0.295 39 H C 2.282 177.467 175.328 -0.238 0.000 1.102 39 H CA 1.397 57.163 56.048 -0.469 0.000 1.266 39 H CB -0.124 29.519 29.762 -0.199 0.000 1.363 39 H HN 0.211 nan 8.280 nan 0.000 0.492 40 I N 0.980 121.498 120.570 -0.086 0.000 2.208 40 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 40 I C 2.617 178.725 176.117 -0.015 0.000 1.097 40 I CA 1.419 62.700 61.300 -0.032 0.000 1.363 40 I CB -0.495 37.472 38.000 -0.055 0.000 1.051 40 I HN 0.459 nan 8.210 nan 0.000 0.413 41 E N 0.368 120.521 120.200 -0.077 0.000 2.106 41 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 41 E C 2.173 178.867 176.600 0.156 0.000 0.984 41 E CA 1.257 57.658 56.400 0.001 0.000 0.806 41 E CB -0.001 29.667 29.700 -0.053 0.000 0.750 41 E HN 0.456 nan 8.360 nan 0.000 0.458 42 W N 0.802 122.120 121.300 0.030 0.000 2.402 42 W HA -0.071 4.588 4.660 -0.002 0.000 0.286 42 W C 2.122 178.642 176.519 0.001 0.000 1.221 42 W CA 0.290 57.646 57.345 0.019 0.000 1.257 42 W CB -0.951 28.525 29.460 0.028 0.000 1.120 42 W HN 0.139 nan 8.180 nan 0.000 0.551 43 L N 0.196 121.549 121.223 0.217 0.000 2.131 43 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 43 L C 1.993 178.903 176.870 0.066 0.000 1.092 43 L CA 1.506 56.405 54.840 0.100 0.000 0.759 43 L CB -0.669 41.420 42.059 0.050 0.000 0.903 43 L HN 0.065 nan 8.230 nan 0.000 0.435 44 E N -0.918 119.328 120.200 0.078 0.000 2.170 44 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 44 E C 1.885 178.519 176.600 0.056 0.000 0.981 44 E CA 1.018 57.448 56.400 0.050 0.000 0.830 44 E CB -0.149 29.573 29.700 0.037 0.000 0.775 44 E HN 0.335 nan 8.360 nan 0.000 0.470 45 T N 2.019 116.626 114.554 0.089 0.000 2.493 45 T HA -0.262 4.088 4.350 -0.001 0.000 0.256 45 T C 1.935 176.659 174.700 0.041 0.000 1.195 45 T CA 1.875 64.018 62.100 0.071 0.000 1.183 45 T CB -0.454 68.471 68.868 0.094 0.000 0.863 45 T HN 0.052 nan 8.240 nan 0.000 0.418 46 I N 0.632 121.225 120.570 0.039 0.000 2.163 46 I HA -0.082 4.087 4.170 -0.001 0.000 0.243 46 I C 1.373 177.496 176.117 0.010 0.000 1.085 46 I CA 0.964 62.275 61.300 0.018 0.000 1.347 46 I CB -0.661 37.346 38.000 0.012 0.000 1.044 46 I HN 0.146 nan 8.210 nan 0.000 0.408 47 L N -0.355 120.870 121.223 0.004 0.000 2.420 47 L HA 0.216 4.555 4.340 -0.001 0.000 0.198 47 L C 1.494 178.369 176.870 0.008 0.000 1.165 47 L CA 0.128 54.966 54.840 -0.004 0.000 0.863 47 L CB -1.009 41.042 42.059 -0.014 0.000 1.371 47 L HN 0.264 nan 8.230 nan 0.000 0.536 48 G N 0.000 108.804 108.800 0.007 0.000 5.446 48 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.106 45.100 0.010 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925