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 1otr_1_A DATA FIRST_RESID 6 DATA SEQUENCE NDDHESKLSI LMDMFPAISK SKLQVHLLEN NNDLDLTIGL LLKENDDKS 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 6 N HA 0.000 4.638 4.740 -0.170 0.000 0.220 6 N C 0.000 175.443 175.510 -0.112 0.000 1.280 6 N CA 0.000 52.941 53.050 -0.181 0.000 0.885 6 N CB 0.000 38.275 38.487 -0.353 0.000 1.341 7 D N 1.026 121.381 120.400 -0.075 0.000 1.927 7 D HA 0.124 4.745 4.640 -0.031 0.000 0.390 7 D C -1.608 174.700 176.300 0.014 0.000 1.045 7 D CA 1.126 55.111 54.000 -0.025 0.000 0.947 7 D CB 1.176 41.969 40.800 -0.012 0.000 1.818 7 D HN -0.013 8.313 8.370 -0.073 0.000 0.543 8 D N -1.596 118.831 120.400 0.046 0.000 2.996 8 D HA 0.220 5.050 4.640 0.088 -0.138 0.343 8 D C -0.365 176.024 176.300 0.147 0.000 1.574 8 D CA 0.166 54.216 54.000 0.084 0.000 0.773 8 D CB 0.711 41.541 40.800 0.051 0.000 1.241 8 D HN 0.063 8.456 8.370 0.038 0.000 0.469 9 H N -0.516 118.560 119.070 0.010 0.000 2.502 9 H HA -0.216 4.352 4.556 0.019 0.000 0.283 9 H C 1.075 176.412 175.328 0.015 0.000 1.015 9 H CA 2.307 58.364 56.048 0.015 0.000 1.298 9 H CB 0.369 30.140 29.762 0.015 0.000 1.411 9 H HN 0.043 8.476 8.280 0.255 0.000 0.556 10 E N 0.991 121.280 120.200 0.148 0.000 2.097 10 E HA -0.363 3.835 4.350 -0.253 0.000 0.196 10 E C 2.594 179.168 176.600 -0.045 0.000 1.000 10 E CA 3.706 60.081 56.400 -0.043 0.000 0.804 10 E CB -0.935 28.803 29.700 0.064 0.000 0.740 10 E HN 0.712 9.298 8.360 0.428 0.030 0.454 11 S N -0.885 114.820 115.700 0.008 0.000 2.359 11 S HA -0.306 4.163 4.470 -0.003 0.000 0.224 11 S C 1.905 176.500 174.600 -0.009 0.000 1.035 11 S CA 3.877 62.079 58.200 0.003 0.000 1.018 11 S CB -0.230 62.981 63.200 0.018 0.000 0.876 11 S HN -0.334 7.993 8.310 0.046 0.010 0.448 12 K N 1.638 122.036 120.400 -0.003 0.000 2.057 12 K HA -0.252 4.074 4.320 0.010 0.000 0.207 12 K C 2.425 179.015 176.600 -0.017 0.000 1.049 12 K CA 2.707 58.996 56.287 0.003 0.000 0.931 12 K CB -0.308 32.211 32.500 0.032 0.000 0.714 12 K HN -0.908 7.271 8.250 0.015 0.080 0.440 13 L N -0.063 121.107 121.223 -0.089 0.000 2.079 13 L HA -0.306 4.000 4.340 -0.057 0.000 0.210 13 L C 1.455 178.301 176.870 -0.040 0.000 1.081 13 L CA 2.896 57.673 54.840 -0.105 0.000 0.752 13 L CB -0.502 41.406 42.059 -0.252 0.000 0.896 13 L HN 0.283 8.239 8.230 -0.136 0.192 0.433 14 S N -0.774 114.902 115.700 -0.041 0.000 2.368 14 S HA -0.285 4.173 4.470 -0.020 0.000 0.225 14 S C 2.081 176.670 174.600 -0.018 0.000 1.030 14 S CA 3.175 61.361 58.200 -0.023 0.000 0.999 14 S CB -0.499 62.689 63.200 -0.021 0.000 0.844 14 S HN -0.025 8.148 8.310 -0.052 0.106 0.459 15 I N 0.767 121.325 120.570 -0.020 0.000 2.208 15 I HA -0.440 3.700 4.170 -0.050 0.000 0.245 15 I C 2.038 178.121 176.117 -0.057 0.000 1.097 15 I CA 2.494 63.771 61.300 -0.039 0.000 1.363 15 I CB -1.280 36.701 38.000 -0.031 0.000 1.051 15 I HN -0.335 7.782 8.210 -0.017 0.083 0.413 16 L N -1.330 119.904 121.223 0.019 0.000 2.046 16 L HA -0.492 3.878 4.340 0.049 0.000 0.208 16 L C 2.237 179.184 176.870 0.129 0.000 1.077 16 L CA 3.281 58.200 54.840 0.131 0.000 0.747 16 L CB -0.724 41.508 42.059 0.289 0.000 0.896 16 L HN -0.284 7.865 8.230 0.033 0.100 0.432 17 M N -1.092 118.553 119.600 0.076 0.000 2.082 17 M HA -0.508 4.040 4.480 0.113 0.000 0.258 17 M C 2.122 178.436 176.300 0.022 0.000 1.069 17 M CA 4.178 59.517 55.300 0.064 0.000 1.102 17 M CB -0.068 32.547 32.600 0.025 0.000 1.336 17 M HN -0.076 8.161 8.290 0.047 0.081 0.404 18 D N -2.191 118.189 120.400 -0.032 0.000 2.183 18 D HA -0.184 4.434 4.640 -0.037 0.000 0.203 18 D C 1.982 178.194 176.300 -0.146 0.000 0.969 18 D CA 2.753 56.714 54.000 -0.064 0.000 0.842 18 D CB -0.061 40.702 40.800 -0.062 0.000 0.957 18 D HN -0.532 7.818 8.370 -0.032 0.000 0.484 19 M N -1.129 118.304 119.600 -0.277 0.000 2.159 19 M HA -0.200 4.008 4.480 -0.453 0.000 0.263 19 M C -0.392 175.434 176.300 -0.790 0.000 1.063 19 M CA 2.173 57.093 55.300 -0.632 0.000 1.110 19 M CB 0.980 32.998 32.600 -0.971 0.000 1.374 19 M HN -0.248 7.696 8.290 -0.210 0.219 0.411 20 F N -3.125 116.832 119.950 0.011 0.000 2.532 20 F HA 0.417 4.948 4.527 0.006 0.000 0.365 20 F C -1.630 174.176 175.800 0.010 0.000 1.112 20 F CA -3.911 54.096 58.000 0.011 0.000 1.082 20 F CB 0.387 39.399 39.000 0.020 0.000 1.319 20 F HN -0.078 8.120 8.300 -0.150 0.012 0.457 21 P HA 0.171 4.630 4.420 0.065 0.000 0.228 21 P C -1.505 175.843 177.300 0.080 0.000 1.748 21 P CA 0.219 63.364 63.100 0.076 0.000 0.909 21 P CB -1.669 30.054 31.700 0.038 0.000 1.882 22 A N -0.763 122.120 122.820 0.105 0.000 1.602 22 A HA 0.044 4.395 4.320 0.052 0.000 0.198 22 A C -0.520 177.101 177.584 0.061 0.000 1.957 22 A CA 0.662 52.742 52.037 0.071 0.000 1.550 22 A CB 1.265 20.303 19.000 0.064 0.000 1.537 22 A HN -0.062 8.079 8.150 0.150 0.099 0.312 23 I N 1.680 122.300 120.570 0.083 0.000 2.683 23 I HA -0.136 4.040 4.170 0.009 0.000 0.286 23 I C -0.547 175.598 176.117 0.047 0.000 1.175 23 I CA -0.145 61.179 61.300 0.040 0.000 1.429 23 I CB 0.676 38.676 38.000 0.001 0.000 1.371 23 I HN -0.420 7.875 8.210 0.140 0.000 0.569 24 S N 7.155 122.867 115.700 0.021 0.000 2.562 24 S HA 0.014 4.495 4.470 0.019 0.000 0.281 24 S C 0.829 175.433 174.600 0.007 0.000 1.333 24 S CA 0.034 58.243 58.200 0.013 0.000 1.052 24 S CB 1.154 64.356 63.200 0.003 0.000 0.884 24 S HN -0.120 8.196 8.310 0.010 0.000 0.506 25 K N 5.267 125.668 120.400 0.003 0.000 2.113 25 K HA -0.375 3.940 4.320 -0.008 0.000 0.208 25 K C 1.872 178.445 176.600 -0.044 0.000 1.047 25 K CA 3.143 59.421 56.287 -0.015 0.000 0.928 25 K CB -0.230 32.262 32.500 -0.013 0.000 0.716 25 K HN 0.709 8.963 8.250 0.007 0.000 0.446 26 S N -0.999 114.681 115.700 -0.033 0.000 2.359 26 S HA -0.338 4.107 4.470 -0.042 0.000 0.224 26 S C 1.534 176.094 174.600 -0.066 0.000 1.035 26 S CA 3.318 61.494 58.200 -0.041 0.000 1.018 26 S CB -0.471 62.716 63.200 -0.023 0.000 0.876 26 S HN 0.104 8.383 8.310 -0.019 0.019 0.448 27 K N 1.983 122.352 120.400 -0.051 0.000 2.057 27 K HA -0.271 4.027 4.320 -0.038 0.000 0.207 27 K C 2.041 178.535 176.600 -0.176 0.000 1.049 27 K CA 2.866 59.125 56.287 -0.047 0.000 0.931 27 K CB -0.168 32.335 32.500 0.006 0.000 0.714 27 K HN -0.895 7.337 8.250 -0.030 0.000 0.440 28 L N -1.755 119.344 121.223 -0.208 0.000 2.042 28 L HA -0.275 3.579 4.340 -0.809 0.000 0.210 28 L C 2.731 179.133 176.870 -0.779 0.000 1.076 28 L CA 2.780 57.312 54.840 -0.514 0.000 0.749 28 L CB -0.313 41.699 42.059 -0.078 0.000 0.893 28 L HN -0.294 7.884 8.230 -0.087 0.000 0.432 29 Q N -0.890 118.698 119.800 -0.353 0.000 2.079 29 Q HA -0.431 3.767 4.340 -0.236 0.000 0.200 29 Q C 2.347 178.228 176.000 -0.198 0.000 0.974 29 Q CA 3.423 59.088 55.803 -0.230 0.000 0.840 29 Q CB 0.134 28.808 28.738 -0.106 0.000 0.898 29 Q HN -0.113 8.017 8.270 -0.232 0.000 0.430 30 V N -0.391 119.412 119.914 -0.184 0.000 2.237 30 V HA -0.489 3.606 4.120 -0.042 0.000 0.245 30 V C 1.781 177.845 176.094 -0.050 0.000 1.046 30 V CA 4.628 66.877 62.300 -0.085 0.000 1.007 30 V CB -0.339 31.457 31.823 -0.044 0.000 0.638 30 V HN -0.236 7.840 8.190 -0.190 0.000 0.445 31 H N -0.813 118.256 119.070 -0.001 0.000 2.353 31 H HA -0.317 4.237 4.556 -0.003 0.000 0.300 31 H C 2.259 177.597 175.328 0.017 0.000 1.090 31 H CA 2.320 58.366 56.048 -0.004 0.000 1.327 31 H CB -0.989 28.755 29.762 -0.029 0.000 1.383 31 H HN -0.122 8.033 8.280 -0.208 0.000 0.508 32 L N 0.830 122.097 121.223 0.072 0.000 2.012 32 L HA -0.306 4.246 4.340 0.354 0.000 0.210 32 L C 1.414 178.365 176.870 0.135 0.000 1.073 32 L CA 3.090 58.034 54.840 0.175 0.000 0.748 32 L CB -0.410 41.640 42.059 -0.014 0.000 0.891 32 L HN -0.360 7.465 8.230 -0.676 0.000 0.431 33 L N -2.594 118.682 121.223 0.088 0.000 2.017 33 L HA -0.405 4.010 4.340 0.125 0.000 0.208 33 L C 3.062 179.972 176.870 0.067 0.000 1.073 33 L CA 2.916 57.810 54.840 0.092 0.000 0.745 33 L CB -0.537 41.559 42.059 0.062 0.000 0.894 33 L HN -0.142 8.101 8.230 0.023 0.000 0.432 34 E N -1.702 118.536 120.200 0.063 0.000 2.051 34 E HA -0.266 4.107 4.350 0.038 0.000 0.192 34 E C 2.502 179.136 176.600 0.058 0.000 0.991 34 E CA 2.315 58.747 56.400 0.053 0.000 0.799 34 E CB -0.306 29.425 29.700 0.051 0.000 0.748 34 E HN -0.375 8.022 8.360 0.062 0.000 0.449 35 N N 0.378 119.127 118.700 0.081 0.000 2.482 35 N HA -0.047 4.724 4.740 0.050 0.000 0.220 35 N C -1.163 174.387 175.510 0.067 0.000 1.255 35 N CA -0.128 52.964 53.050 0.070 0.000 0.850 35 N CB -1.277 37.258 38.487 0.081 0.000 1.127 35 N HN -0.075 8.371 8.380 0.110 0.000 0.475 36 N N -1.793 116.943 118.700 0.059 0.000 2.716 36 N HA -0.424 4.342 4.740 0.043 0.000 0.250 36 N C -1.168 174.384 175.510 0.070 0.000 1.033 36 N CA 1.610 54.691 53.050 0.051 0.000 0.727 36 N CB -2.027 36.481 38.487 0.036 0.000 0.950 36 N HN -0.042 8.239 8.380 0.055 0.133 0.541 37 N N -8.458 110.304 118.700 0.104 0.000 2.735 37 N HA -0.505 4.425 4.740 0.165 -0.091 0.248 37 N C -1.868 173.704 175.510 0.104 0.000 1.083 37 N CA 1.550 54.679 53.050 0.133 0.000 0.703 37 N CB -1.366 37.208 38.487 0.144 0.000 1.005 37 N HN 0.499 8.934 8.380 0.110 0.011 0.550 38 D N -2.721 117.735 120.400 0.094 0.000 2.225 38 D HA 0.212 4.890 4.640 0.063 0.000 0.248 38 D C -0.132 176.215 176.300 0.079 0.000 1.096 38 D CA -0.888 53.154 54.000 0.071 0.000 0.863 38 D CB 1.483 42.314 40.800 0.052 0.000 1.156 38 D HN -0.473 7.844 8.370 0.100 0.114 0.450 39 L N 3.656 124.919 121.223 0.068 0.000 2.286 39 L HA -0.026 4.372 4.340 0.098 0.000 0.203 39 L C 1.528 178.430 176.870 0.053 0.000 1.068 39 L CA 2.163 57.046 54.840 0.072 0.000 0.811 39 L CB 0.434 42.529 42.059 0.062 0.000 0.989 39 L HN 0.307 8.572 8.230 0.057 0.000 0.467 40 D N -0.657 119.766 120.400 0.037 0.000 2.092 40 D HA -0.285 4.372 4.640 0.028 0.000 0.193 40 D C 2.234 178.547 176.300 0.022 0.000 0.994 40 D CA 3.473 57.490 54.000 0.027 0.000 0.828 40 D CB 0.099 40.911 40.800 0.020 0.000 0.963 40 D HN -0.358 8.123 8.370 0.036 -0.089 0.450 41 L N -2.000 119.233 121.223 0.018 0.000 2.023 41 L HA -0.161 4.182 4.340 0.004 0.000 0.205 41 L C 1.487 178.349 176.870 -0.013 0.000 1.073 41 L CA 3.219 58.062 54.840 0.005 0.000 0.745 41 L CB -0.338 41.726 42.059 0.008 0.000 0.900 41 L HN -0.806 7.805 8.230 0.023 -0.367 0.435 42 T N 1.138 115.679 114.554 -0.022 0.000 2.607 42 T HA -0.375 3.903 4.350 -0.121 0.000 0.267 42 T C 2.210 176.839 174.700 -0.119 0.000 1.049 42 T CA 4.710 66.748 62.100 -0.104 0.000 1.162 42 T CB -0.690 68.103 68.868 -0.125 0.000 0.863 42 T HN -0.535 7.708 8.240 0.004 0.000 0.424 43 I N -0.003 120.567 120.570 -0.000 0.000 2.226 43 I HA -0.472 3.821 4.170 0.205 0.000 0.245 43 I C 1.619 177.787 176.117 0.085 0.000 1.100 43 I CA 3.589 64.975 61.300 0.144 0.000 1.374 43 I CB -0.541 37.592 38.000 0.221 0.000 1.057 43 I HN 0.059 8.183 8.210 0.028 0.103 0.413 44 G N -0.199 108.623 108.800 0.037 0.000 2.476 44 G HA2 -0.371 3.611 3.960 0.036 0.000 0.218 44 G HA3 -0.371 3.649 3.960 0.013 -0.053 0.218 44 G C 1.171 176.073 174.900 0.003 0.000 1.164 44 G CA 2.225 47.339 45.100 0.023 0.000 0.768 44 G HN -0.301 8.007 8.290 0.029 0.000 0.560 45 L N 1.094 122.300 121.223 -0.028 0.000 2.093 45 L HA -0.156 4.166 4.340 -0.031 0.000 0.208 45 L C 1.653 178.481 176.870 -0.070 0.000 1.085 45 L CA 2.257 57.068 54.840 -0.048 0.000 0.755 45 L CB -0.042 41.977 42.059 -0.066 0.000 0.904 45 L HN -0.487 7.722 8.230 -0.036 0.000 0.435 46 L N -1.844 119.310 121.223 -0.115 0.000 2.131 46 L HA -0.469 3.742 4.340 -0.216 0.000 0.210 46 L C 2.208 179.047 176.870 -0.051 0.000 1.092 46 L CA 3.067 57.792 54.840 -0.192 0.000 0.759 46 L CB -0.676 41.098 42.059 -0.475 0.000 0.903 46 L HN -0.457 7.624 8.230 -0.116 0.080 0.435 47 L N -2.679 118.576 121.223 0.053 0.000 1.989 47 L HA -0.435 3.997 4.340 0.153 0.000 0.211 47 L C 2.336 179.228 176.870 0.037 0.000 1.071 47 L CA 3.204 58.098 54.840 0.089 0.000 0.749 47 L CB -0.781 41.325 42.059 0.079 0.000 0.890 47 L HN 0.152 8.398 8.230 0.055 0.017 0.431 48 K N -3.575 116.831 120.400 0.011 0.000 2.097 48 K HA -0.325 4.000 4.320 0.008 0.000 0.205 48 K C 1.922 178.517 176.600 -0.008 0.000 1.050 48 K CA 2.310 58.597 56.287 0.001 0.000 0.938 48 K CB -0.778 31.719 32.500 -0.005 0.000 0.718 48 K HN -0.512 7.742 8.250 0.006 0.000 0.442 49 E N -0.915 119.270 120.200 -0.026 0.000 2.114 49 E HA -0.329 4.001 4.350 -0.032 0.000 0.199 49 E C 2.407 178.995 176.600 -0.021 0.000 1.008 49 E CA 2.365 58.743 56.400 -0.037 0.000 0.810 49 E CB -0.595 29.061 29.700 -0.073 0.000 0.739 49 E HN -0.470 7.774 8.360 -0.035 0.096 0.456 50 N N -1.099 117.597 118.700 -0.007 0.000 2.906 50 N HA -0.068 4.673 4.740 0.002 0.000 0.282 50 N C -0.298 175.219 175.510 0.012 0.000 1.293 50 N CA -0.053 53.002 53.050 0.009 0.000 1.059 50 N CB -0.745 37.764 38.487 0.036 0.000 1.388 50 N HN -0.627 7.743 8.380 -0.004 0.008 0.533 51 D N 0.744 121.146 120.400 0.004 0.000 2.091 51 D HA -0.069 4.576 4.640 0.008 0.000 0.199 51 D C 0.084 176.387 176.300 0.005 0.000 0.980 51 D CA 2.250 56.252 54.000 0.005 0.000 0.831 51 D CB 1.064 41.865 40.800 0.000 0.000 0.987 51 D HN -0.182 8.068 8.370 -0.002 0.119 0.460 52 D N -3.166 117.236 120.400 0.002 0.000 2.687 52 D HA 0.018 4.661 4.640 0.005 0.000 0.213 52 D C -0.158 176.142 176.300 0.001 0.000 1.218 52 D CA 0.270 54.272 54.000 0.003 0.000 0.768 52 D CB 1.042 41.843 40.800 0.002 0.000 1.855 52 D HN -0.264 8.106 8.370 -0.000 0.000 0.508 53 K N 2.111 122.512 120.400 0.002 0.000 2.025 53 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 53 K C 0.682 177.282 176.600 -0.000 0.000 1.049 53 K CA 1.573 57.860 56.287 0.001 0.000 0.933 53 K CB 0.346 32.847 32.500 0.002 0.000 0.714 53 K HN 0.542 8.795 8.250 0.004 0.000 0.438 54 S N 0.000 115.700 115.700 0.001 0.000 2.498 54 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 54 S CA 0.000 58.200 58.200 0.000 0.000 1.107 54 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 54 S HN 0.000 8.342 8.310 0.001 -0.031 0.517