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 1u7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYLRELYKL EQQAMKLYRE ASERVGDPVL AKILEDEEKH IEWLETING 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 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 D N 3.263 123.682 120.400 0.033 0.000 2.597 2 D HA 0.034 4.706 4.640 0.054 0.000 0.228 2 D C -1.792 174.547 176.300 0.065 0.000 1.120 2 D CA 0.723 54.743 54.000 0.034 0.000 1.083 2 D CB -1.013 39.784 40.800 -0.004 0.000 1.116 2 D HN 0.319 8.688 8.370 -0.001 0.000 0.487 3 Y N 1.515 121.829 120.300 0.023 0.000 2.921 3 Y HA 0.032 4.598 4.550 0.025 0.000 0.246 3 Y C 0.279 176.206 175.900 0.045 0.000 1.030 3 Y CA 0.047 58.165 58.100 0.029 0.000 1.338 3 Y CB 2.415 40.891 38.460 0.026 0.000 1.493 3 Y HN -0.279 8.082 8.280 0.216 0.049 0.452 4 L N -1.658 119.703 121.223 0.231 0.000 2.313 4 L HA -0.148 4.258 4.340 0.110 0.000 0.214 4 L C 1.539 178.521 176.870 0.187 0.000 1.119 4 L CA 1.682 56.615 54.840 0.155 0.000 0.809 4 L CB -0.400 41.740 42.059 0.135 0.000 0.933 4 L HN 0.166 8.536 8.230 0.233 0.000 0.449 5 R N -0.323 120.266 120.500 0.148 0.000 2.105 5 R HA -0.412 3.989 4.340 0.102 0.000 0.239 5 R C 1.756 178.135 176.300 0.133 0.000 1.135 5 R CA 3.057 59.221 56.100 0.106 0.000 0.967 5 R CB -0.907 29.415 30.300 0.036 0.000 0.861 5 R HN 0.224 8.543 8.270 0.136 0.032 0.442 6 E N -3.184 117.093 120.200 0.128 0.000 2.204 6 E HA -0.250 4.158 4.350 0.097 0.000 0.194 6 E C 1.404 178.077 176.600 0.122 0.000 0.989 6 E CA 2.106 58.575 56.400 0.116 0.000 0.824 6 E CB -0.236 29.534 29.700 0.115 0.000 0.756 6 E HN -0.547 7.897 8.360 0.139 0.000 0.477 7 L N -2.228 119.075 121.223 0.135 0.000 2.127 7 L HA -0.187 4.203 4.340 0.084 0.000 0.203 7 L C 1.506 178.455 176.870 0.132 0.000 1.080 7 L CA 2.660 57.564 54.840 0.107 0.000 0.768 7 L CB 0.261 42.362 42.059 0.070 0.000 0.924 7 L HN -0.656 7.514 8.230 0.151 0.151 0.444 8 Y N 0.599 120.926 120.300 0.044 0.000 2.081 8 Y HA -0.549 4.027 4.550 0.044 0.000 0.280 8 Y C 1.575 177.499 175.900 0.040 0.000 1.163 8 Y CA 4.141 62.267 58.100 0.042 0.000 1.135 8 Y CB 0.208 38.692 38.460 0.039 0.000 0.970 8 Y HN 0.393 8.853 8.280 0.300 0.000 0.498 9 K N -1.794 118.765 120.400 0.266 0.000 2.555 9 K HA -0.188 4.241 4.320 0.182 0.000 0.193 9 K C 0.423 177.090 176.600 0.111 0.000 1.032 9 K CA 2.377 58.762 56.287 0.164 0.000 1.004 9 K CB -0.851 31.716 32.500 0.112 0.000 0.804 9 K HN -0.205 8.200 8.250 0.259 0.000 0.496 10 L N -2.110 119.174 121.223 0.102 0.000 2.526 10 L HA 0.085 4.465 4.340 0.067 0.000 0.210 10 L C 1.849 178.761 176.870 0.070 0.000 1.048 10 L CA 1.456 56.342 54.840 0.075 0.000 0.852 10 L CB 1.357 43.457 42.059 0.069 0.000 1.128 10 L HN -0.235 7.858 8.230 0.119 0.208 0.482 11 E N 0.522 120.754 120.200 0.054 0.000 2.047 11 E HA -0.341 4.047 4.350 0.063 0.000 0.191 11 E C 2.857 179.467 176.600 0.016 0.000 0.987 11 E CA 3.672 60.089 56.400 0.027 0.000 0.799 11 E CB -0.272 29.406 29.700 -0.038 0.000 0.752 11 E HN 0.320 8.713 8.360 0.055 0.000 0.449 12 Q N -1.309 118.497 119.800 0.010 0.000 2.230 12 Q HA -0.217 4.128 4.340 0.008 0.000 0.202 12 Q C 2.574 178.613 176.000 0.065 0.000 0.963 12 Q CA 2.739 58.566 55.803 0.040 0.000 0.866 12 Q CB -0.256 28.547 28.738 0.109 0.000 0.931 12 Q HN 0.145 8.426 8.270 0.019 0.000 0.452 13 Q N -0.273 119.569 119.800 0.070 0.000 2.079 13 Q HA -0.259 4.109 4.340 0.048 0.000 0.200 13 Q C 2.251 178.277 176.000 0.043 0.000 0.974 13 Q CA 2.845 58.680 55.803 0.053 0.000 0.840 13 Q CB -0.070 28.697 28.738 0.049 0.000 0.898 13 Q HN -0.085 8.233 8.270 0.079 0.000 0.430 14 A N -0.757 122.103 122.820 0.067 0.000 1.902 14 A HA -0.271 4.042 4.320 -0.011 0.000 0.217 14 A C 1.807 179.504 177.584 0.189 0.000 1.181 14 A CA 2.851 54.945 52.037 0.095 0.000 0.623 14 A CB -0.702 18.414 19.000 0.193 0.000 0.818 14 A HN 0.102 8.297 8.150 0.075 0.000 0.443 15 M N -0.935 118.766 119.600 0.169 0.000 2.106 15 M HA -0.459 4.147 4.480 0.211 0.000 0.259 15 M C 1.768 178.131 176.300 0.105 0.000 1.068 15 M CA 3.796 59.181 55.300 0.141 0.000 1.100 15 M CB -0.040 32.585 32.600 0.043 0.000 1.351 15 M HN -0.056 8.306 8.290 0.120 0.000 0.404 16 K N -1.753 118.684 120.400 0.062 0.000 2.173 16 K HA -0.306 4.035 4.320 0.034 0.000 0.207 16 K C 2.540 179.152 176.600 0.020 0.000 1.046 16 K CA 3.045 59.353 56.287 0.036 0.000 0.929 16 K CB -0.269 32.247 32.500 0.026 0.000 0.720 16 K HN -0.414 7.872 8.250 0.060 0.000 0.453 17 L N -1.991 119.232 121.223 0.001 0.000 2.316 17 L HA -0.147 4.166 4.340 -0.044 0.000 0.207 17 L C 1.943 178.782 176.870 -0.052 0.000 1.070 17 L CA 2.312 57.116 54.840 -0.061 0.000 0.820 17 L CB 0.344 42.314 42.059 -0.148 0.000 0.992 17 L HN -0.555 7.547 8.230 0.008 0.133 0.466 18 Y N -0.346 119.943 120.300 -0.019 0.000 2.256 18 Y HA -0.449 4.088 4.550 -0.021 0.000 0.288 18 Y C 2.313 178.198 175.900 -0.025 0.000 1.155 18 Y CA 3.973 62.059 58.100 -0.025 0.000 1.203 18 Y CB -0.366 38.073 38.460 -0.035 0.000 0.980 18 Y HN 0.175 8.516 8.280 0.102 0.000 0.530 19 R N -3.685 116.892 120.500 0.129 0.000 2.193 19 R HA -0.168 4.207 4.340 0.058 0.000 0.213 19 R C 1.726 178.048 176.300 0.036 0.000 1.055 19 R CA 1.933 58.071 56.100 0.062 0.000 0.995 19 R CB -0.830 29.494 30.300 0.039 0.000 0.893 19 R HN -0.633 7.697 8.270 0.127 0.016 0.459 20 E N -0.403 119.812 120.200 0.026 0.000 2.057 20 E HA -0.046 4.309 4.350 0.008 0.000 0.190 20 E C 1.531 178.132 176.600 0.002 0.000 0.969 20 E CA 1.869 58.273 56.400 0.007 0.000 0.812 20 E CB 0.612 30.309 29.700 -0.005 0.000 0.777 20 E HN -0.456 7.749 8.360 0.029 0.173 0.455 21 A N -0.965 121.852 122.820 -0.005 0.000 2.067 21 A HA -0.148 4.163 4.320 -0.014 0.000 0.219 21 A C 1.700 179.291 177.584 0.011 0.000 1.158 21 A CA 2.319 54.350 52.037 -0.010 0.000 0.661 21 A CB -0.687 18.289 19.000 -0.040 0.000 0.801 21 A HN 0.104 8.245 8.150 -0.014 0.000 0.452 22 S N -1.348 114.370 115.700 0.030 0.000 2.359 22 S HA -0.471 4.026 4.470 0.044 0.000 0.224 22 S C 1.624 176.235 174.600 0.018 0.000 1.035 22 S CA 3.922 62.142 58.200 0.034 0.000 1.018 22 S CB -0.364 62.858 63.200 0.038 0.000 0.876 22 S HN -0.161 8.132 8.310 0.038 0.040 0.448 23 E N -0.113 120.094 120.200 0.012 0.000 2.153 23 E HA -0.273 4.081 4.350 0.006 0.000 0.194 23 E C 1.559 178.161 176.600 0.004 0.000 0.988 23 E CA 2.232 58.636 56.400 0.006 0.000 0.811 23 E CB -0.083 29.620 29.700 0.004 0.000 0.746 23 E HN 0.239 8.606 8.360 0.012 0.000 0.466 24 R N -1.594 118.907 120.500 0.003 0.000 2.073 24 R HA -0.149 4.191 4.340 -0.001 0.000 0.229 24 R C 2.474 178.774 176.300 0.001 0.000 1.120 24 R CA 1.905 58.005 56.100 -0.000 0.000 0.967 24 R CB 0.111 30.408 30.300 -0.004 0.000 0.862 24 R HN -0.599 7.557 8.270 0.004 0.116 0.436 25 V N -2.943 116.973 119.914 0.004 0.000 2.535 25 V HA -0.132 3.990 4.120 0.003 0.000 0.246 25 V C 1.036 177.135 176.094 0.008 0.000 1.045 25 V CA 1.668 63.971 62.300 0.007 0.000 1.058 25 V CB 0.593 32.423 31.823 0.012 0.000 0.689 25 V HN -0.018 8.175 8.190 0.006 0.000 0.461 26 G N -0.517 108.289 108.800 0.010 0.000 2.147 26 G HA2 -0.446 3.518 3.960 0.007 0.000 0.244 26 G HA3 -0.446 3.517 3.960 0.005 0.000 0.244 26 G C -0.846 174.058 174.900 0.008 0.000 1.005 26 G CA 0.208 45.313 45.100 0.007 0.000 0.713 26 G HN -0.124 8.173 8.290 0.012 0.000 0.515 27 D N 0.568 120.976 120.400 0.013 0.000 2.177 27 D HA 0.365 5.009 4.640 0.008 0.000 0.247 27 D C -1.021 175.284 176.300 0.008 0.000 1.063 27 D CA -2.615 51.392 54.000 0.012 0.000 0.867 27 D CB 1.463 42.274 40.800 0.018 0.000 1.168 27 D HN -0.309 8.072 8.370 0.018 0.000 0.445 28 P HA -0.099 4.317 4.420 -0.007 0.000 0.220 28 P C 0.620 177.912 177.300 -0.013 0.000 1.152 28 P CA 1.826 64.922 63.100 -0.007 0.000 0.812 28 P CB 0.527 32.222 31.700 -0.008 0.000 0.792 29 V N -1.388 118.520 119.914 -0.010 0.000 2.490 29 V HA -0.276 3.824 4.120 -0.033 0.000 0.250 29 V C 1.308 177.387 176.094 -0.026 0.000 1.061 29 V CA 2.335 64.623 62.300 -0.020 0.000 1.064 29 V CB -0.410 31.406 31.823 -0.011 0.000 0.670 29 V HN -0.165 8.023 8.190 -0.003 0.000 0.461 30 L N -0.669 120.559 121.223 0.008 0.000 2.046 30 L HA -0.398 3.979 4.340 0.060 0.000 0.208 30 L C 1.203 178.069 176.870 -0.005 0.000 1.077 30 L CA 2.940 57.805 54.840 0.042 0.000 0.747 30 L CB -0.554 41.556 42.059 0.086 0.000 0.896 30 L HN -0.795 7.429 8.230 0.016 0.016 0.432 31 A N -2.610 120.201 122.820 -0.015 0.000 1.930 31 A HA -0.324 3.979 4.320 -0.028 0.000 0.217 31 A C 1.718 179.257 177.584 -0.076 0.000 1.175 31 A CA 2.824 54.840 52.037 -0.036 0.000 0.627 31 A CB -0.760 18.226 19.000 -0.023 0.000 0.815 31 A HN -0.518 7.628 8.150 -0.005 0.000 0.443 32 K N -1.007 119.345 120.400 -0.080 0.000 2.147 32 K HA -0.210 4.051 4.320 -0.098 0.000 0.205 32 K C 2.107 178.607 176.600 -0.168 0.000 1.049 32 K CA 2.023 58.247 56.287 -0.104 0.000 0.936 32 K CB -0.608 31.845 32.500 -0.079 0.000 0.722 32 K HN -0.478 7.661 8.250 -0.059 0.076 0.446 33 I N -1.214 119.226 120.570 -0.217 0.000 2.202 33 I HA -0.375 3.604 4.170 -0.318 0.000 0.242 33 I C 1.608 177.460 176.117 -0.442 0.000 1.091 33 I CA 4.218 65.295 61.300 -0.372 0.000 1.368 33 I CB 0.086 37.776 38.000 -0.517 0.000 1.058 33 I HN -0.031 7.998 8.210 -0.167 0.080 0.410 34 L N -3.810 117.193 121.223 -0.366 0.000 2.201 34 L HA -0.317 3.824 4.340 -0.332 0.000 0.212 34 L C 1.562 178.300 176.870 -0.220 0.000 1.105 34 L CA 3.518 58.197 54.840 -0.268 0.000 0.775 34 L CB -1.021 40.964 42.059 -0.123 0.000 0.913 34 L HN -0.698 7.356 8.230 -0.294 0.000 0.440 35 E N -0.236 119.846 120.200 -0.198 0.000 2.072 35 E HA -0.299 3.956 4.350 -0.159 0.000 0.191 35 E C 2.452 178.907 176.600 -0.242 0.000 0.985 35 E CA 3.135 59.426 56.400 -0.182 0.000 0.801 35 E CB -0.396 29.220 29.700 -0.139 0.000 0.750 35 E HN -0.716 7.417 8.360 -0.189 0.113 0.452 36 D N -0.247 119.981 120.400 -0.287 0.000 2.144 36 D HA -0.171 4.275 4.640 -0.323 0.000 0.200 36 D C 1.964 177.918 176.300 -0.578 0.000 0.978 36 D CA 2.832 56.609 54.000 -0.372 0.000 0.833 36 D CB -0.461 40.140 40.800 -0.331 0.000 0.961 36 D HN -0.307 7.901 8.370 -0.269 0.000 0.470 37 E N -3.421 116.464 120.200 -0.525 0.000 2.409 37 E HA -0.172 3.733 4.350 -0.742 0.000 0.198 37 E C 0.813 177.203 176.600 -0.349 0.000 1.024 37 E CA 0.972 57.076 56.400 -0.494 0.000 0.861 37 E CB -0.666 28.838 29.700 -0.327 0.000 0.788 37 E HN -0.364 7.735 8.360 -0.436 0.000 0.521 38 E N -2.196 117.807 120.200 -0.327 0.000 2.072 38 E HA -0.270 3.942 4.350 -0.230 0.000 0.191 38 E C 1.551 177.922 176.600 -0.382 0.000 0.985 38 E CA 2.588 58.819 56.400 -0.282 0.000 0.801 38 E CB 0.148 29.714 29.700 -0.224 0.000 0.750 38 E HN -0.743 7.265 8.360 -0.329 0.155 0.452 39 K N -0.812 119.253 120.400 -0.559 0.000 2.103 39 K HA -0.300 3.385 4.320 -1.058 0.000 0.207 39 K C 2.382 178.452 176.600 -0.882 0.000 1.048 39 K CA 2.623 58.280 56.287 -1.050 0.000 0.930 39 K CB -0.411 31.206 32.500 -1.472 0.000 0.716 39 K HN -0.503 7.438 8.250 -0.515 0.000 0.444 40 H N -3.155 115.573 119.070 -0.570 0.000 2.563 40 H HA -0.156 4.345 4.556 -0.091 0.000 0.272 40 H C 0.527 175.702 175.328 -0.254 0.000 1.005 40 H CA 1.159 57.051 56.048 -0.259 0.000 1.171 40 H CB 0.144 29.801 29.762 -0.175 0.000 1.351 40 H HN -0.759 7.216 8.280 -0.354 0.093 0.602 41 I N -3.156 117.287 120.570 -0.212 0.000 3.971 41 I HA 0.018 3.906 4.170 -0.470 0.000 0.303 41 I C 0.863 176.880 176.117 -0.165 0.000 1.233 41 I CA -0.378 60.734 61.300 -0.314 0.000 1.346 41 I CB 1.553 39.349 38.000 -0.340 0.000 1.273 41 I HN -0.396 7.448 8.210 -0.268 0.204 0.448 42 E N 2.893 122.989 120.200 -0.174 0.000 2.023 42 E HA -0.400 3.947 4.350 -0.006 0.000 0.196 42 E C 2.349 179.003 176.600 0.091 0.000 1.003 42 E CA 4.188 60.541 56.400 -0.078 0.000 0.809 42 E CB 0.266 29.854 29.700 -0.187 0.000 0.755 42 E HN 0.091 8.289 8.360 -0.271 0.000 0.449 43 W N -2.905 118.398 121.300 0.005 0.000 2.363 43 W HA -0.183 4.480 4.660 0.006 0.000 0.296 43 W C 2.399 178.917 176.519 -0.002 0.000 1.212 43 W CA 2.411 59.755 57.345 -0.001 0.000 1.260 43 W CB -0.778 28.674 29.460 -0.014 0.000 1.131 43 W HN 0.503 8.533 8.180 -0.250 0.000 0.530 44 L N -1.538 119.798 121.223 0.189 0.000 2.201 44 L HA -0.278 4.135 4.340 0.122 0.000 0.212 44 L C 0.878 177.872 176.870 0.206 0.000 1.105 44 L CA 2.640 57.555 54.840 0.125 0.000 0.775 44 L CB -0.187 41.867 42.059 -0.008 0.000 0.913 44 L HN -0.302 8.001 8.230 0.122 0.000 0.440 45 E N -2.211 118.127 120.200 0.230 0.000 2.028 45 E HA -0.186 4.351 4.350 0.312 0.000 0.190 45 E C 2.592 179.290 176.600 0.162 0.000 0.984 45 E CA 2.617 59.170 56.400 0.255 0.000 0.800 45 E CB 0.537 30.384 29.700 0.245 0.000 0.758 45 E HN -0.165 8.290 8.360 0.158 0.000 0.448 46 T N 2.989 117.634 114.554 0.152 0.000 2.720 46 T HA -0.296 4.114 4.350 0.100 0.000 0.268 46 T C 2.439 177.194 174.700 0.092 0.000 1.037 46 T CA 4.577 66.749 62.100 0.120 0.000 1.144 46 T CB -0.074 68.878 68.868 0.141 0.000 0.864 46 T HN 0.019 8.362 8.240 0.171 0.000 0.444 47 I N -0.190 120.437 120.570 0.096 0.000 3.291 47 I HA -0.184 4.011 4.170 0.041 0.000 0.279 47 I C 0.702 176.856 176.117 0.062 0.000 1.294 47 I CA 1.155 62.490 61.300 0.059 0.000 1.428 47 I CB -0.311 37.712 38.000 0.038 0.000 1.070 47 I HN 0.155 8.442 8.210 0.129 0.000 0.478 48 N N -0.597 118.154 118.700 0.084 0.000 2.412 48 N HA -0.007 4.779 4.740 0.077 0.000 0.184 48 N C 0.025 175.572 175.510 0.060 0.000 1.101 48 N CA -0.314 52.784 53.050 0.081 0.000 0.881 48 N CB 1.022 39.571 38.487 0.103 0.000 0.969 48 N HN -0.504 7.743 8.380 0.103 0.194 0.459 49 G N 0.000 108.833 108.800 0.055 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 49 G CA 0.000 45.125 45.100 0.042 0.000 0.502 49 G HN 0.000 8.274 8.290 0.062 0.053 0.925