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 2rb6_1_B DATA FIRST_RESID 25 DATA SEQUENCE SSQYIXSTKD GKXITSDSKP KLDKTTGXYL YYDEDGREVX IKQEDVTQII DATA SEQUENCE ERLEHH 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.583 174.600 -0.028 0.000 1.055 25 S CA 0.000 58.203 58.200 0.005 0.000 1.107 25 S CB 0.000 63.229 63.200 0.048 0.000 0.593 26 S N 1.723 117.384 115.700 -0.064 0.000 2.655 26 S HA 0.648 5.118 4.470 0.000 0.000 0.265 26 S C -0.576 173.915 174.600 -0.182 0.000 1.240 26 S CA -0.833 57.258 58.200 -0.182 0.000 0.986 26 S CB 0.326 63.335 63.200 -0.318 0.000 0.985 26 S HN 0.617 nan 8.310 nan 0.000 0.562 27 Q N -0.155 119.479 119.800 -0.278 0.000 2.241 27 Q HA 0.494 4.834 4.340 0.000 0.000 0.262 27 Q C -1.556 174.196 176.000 -0.414 0.000 1.014 27 Q CA -0.354 55.349 55.803 -0.166 0.000 0.885 27 Q CB 1.336 30.023 28.738 -0.086 0.000 1.311 27 Q HN 0.792 nan 8.270 nan 0.000 0.461 28 Y N 0.202 120.474 120.300 -0.046 0.000 2.406 28 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 28 Y C 0.031 175.870 175.900 -0.103 0.000 0.975 28 Y CA -0.717 57.341 58.100 -0.071 0.000 1.056 28 Y CB 1.472 39.890 38.460 -0.070 0.000 1.210 28 Y HN 0.353 nan 8.280 nan 0.000 0.448 32 T N 0.119 114.645 114.554 -0.048 0.000 2.952 32 T HA 0.549 4.899 4.350 0.000 0.000 0.286 32 T C 1.030 175.719 174.700 -0.017 0.000 1.024 32 T CA -0.897 61.184 62.100 -0.032 0.000 1.029 32 T CB 1.406 70.262 68.868 -0.021 0.000 1.094 32 T HN 0.444 nan 8.240 nan 0.000 0.515 33 K N 0.498 120.893 120.400 -0.008 0.000 2.063 33 K HA -0.168 4.152 4.320 0.000 0.000 0.208 33 K C 1.674 178.273 176.600 -0.002 0.000 1.048 33 K CA 2.109 58.394 56.287 -0.003 0.000 0.928 33 K CB -0.444 32.058 32.500 0.003 0.000 0.713 33 K HN 0.866 nan 8.250 nan 0.000 0.442 34 D N -0.949 119.450 120.400 -0.000 0.000 2.389 34 D HA -0.098 4.542 4.640 0.000 0.000 0.221 34 D C 0.988 177.287 176.300 -0.002 0.000 0.974 34 D CA 1.074 55.075 54.000 0.001 0.000 0.923 34 D CB -0.183 40.620 40.800 0.004 0.000 0.892 34 D HN 0.338 nan 8.370 nan 0.000 0.518 35 G N -0.957 107.839 108.800 -0.006 0.000 2.141 35 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 35 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 35 G C 0.261 175.155 174.900 -0.010 0.000 0.982 35 G CA 0.204 45.299 45.100 -0.008 0.000 0.662 35 G HN 0.320 nan 8.290 nan 0.000 0.527 39 T N -0.019 114.488 114.554 -0.078 0.000 2.952 39 T HA 0.838 5.188 4.350 0.000 0.000 0.286 39 T C -0.493 174.193 174.700 -0.023 0.000 1.024 39 T CA -0.856 61.219 62.100 -0.041 0.000 1.029 39 T CB 2.100 70.974 68.868 0.011 0.000 1.094 39 T HN 0.661 nan 8.240 nan 0.000 0.515 40 S N -0.739 114.988 115.700 0.045 0.000 2.535 40 S HA 0.338 4.808 4.470 0.000 0.000 0.272 40 S C -0.498 174.212 174.600 0.183 0.000 1.149 40 S CA -0.691 57.586 58.200 0.128 0.000 0.888 40 S CB 1.645 64.880 63.200 0.060 0.000 1.110 40 S HN 0.732 nan 8.310 nan 0.000 0.463 41 D N 1.629 122.136 120.400 0.179 0.000 2.333 41 D HA 0.114 4.754 4.640 0.000 0.000 0.208 41 D C 0.824 177.243 176.300 0.197 0.000 0.984 41 D CA 0.733 54.830 54.000 0.163 0.000 0.873 41 D CB 0.375 41.238 40.800 0.104 0.000 0.935 41 D HN 0.570 nan 8.370 nan 0.000 0.521 42 S N -0.455 115.338 115.700 0.156 0.000 2.638 42 S HA 0.354 4.824 4.470 0.000 0.000 0.302 42 S C -0.245 174.181 174.600 -0.290 0.000 1.096 42 S CA -0.977 57.254 58.200 0.053 0.000 0.953 42 S CB 2.850 66.095 63.200 0.075 0.000 1.107 42 S HN -0.089 nan 8.310 nan 0.000 0.503 43 K N 1.261 121.313 120.400 -0.580 0.000 2.379 43 K HA 0.260 4.580 4.320 0.000 0.000 0.284 43 K C -2.562 173.813 176.600 -0.375 0.000 1.044 43 K CA -1.438 54.234 56.287 -1.025 0.000 0.974 43 K CB -0.241 31.886 32.500 -0.623 0.000 0.962 43 K HN 0.330 nan 8.250 nan 0.000 0.474 44 P HA -0.019 nan 4.420 nan 0.000 0.263 44 P C -1.175 176.207 177.300 0.137 0.000 1.195 44 P CA 0.145 63.257 63.100 0.020 0.000 0.762 44 P CB 0.409 32.096 31.700 -0.022 0.000 0.799 45 K N 3.707 124.184 120.400 0.128 0.000 2.267 45 K HA 0.258 4.578 4.320 0.000 0.000 0.282 45 K C -0.213 176.374 176.600 -0.022 0.000 1.078 45 K CA -0.801 55.519 56.287 0.055 0.000 0.903 45 K CB 0.695 33.210 32.500 0.024 0.000 1.111 45 K HN 0.360 nan 8.250 nan 0.000 0.475 46 L N 2.665 123.787 121.223 -0.169 0.000 2.281 46 L HA 0.195 4.535 4.340 0.000 0.000 0.285 46 L C -0.416 176.290 176.870 -0.274 0.000 1.074 46 L CA -0.110 54.422 54.840 -0.512 0.000 0.817 46 L CB 0.749 42.325 42.059 -0.804 0.000 1.168 46 L HN 0.446 nan 8.230 nan 0.000 0.434 47 D N 3.399 123.656 120.400 -0.239 0.000 2.339 47 D HA 0.159 4.799 4.640 0.000 0.000 0.241 47 D C 0.713 176.930 176.300 -0.140 0.000 1.183 47 D CA -0.244 53.670 54.000 -0.142 0.000 0.859 47 D CB 0.939 41.676 40.800 -0.104 0.000 1.067 47 D HN 0.415 nan 8.370 nan 0.000 0.484 48 K N 1.811 122.147 120.400 -0.106 0.000 2.103 48 K HA -0.117 4.203 4.320 0.000 0.000 0.207 48 K C 1.920 178.481 176.600 -0.065 0.000 1.048 48 K CA 1.443 57.679 56.287 -0.085 0.000 0.930 48 K CB -0.710 31.754 32.500 -0.060 0.000 0.716 48 K HN 0.632 nan 8.250 nan 0.000 0.444 49 T N -1.059 113.461 114.554 -0.056 0.000 2.809 49 T HA -0.091 4.259 4.350 0.000 0.000 0.260 49 T C 2.164 176.838 174.700 -0.043 0.000 1.039 49 T CA 1.709 63.783 62.100 -0.043 0.000 1.141 49 T CB -0.644 68.203 68.868 -0.035 0.000 0.869 49 T HN 0.298 nan 8.240 nan 0.000 0.437 50 T N -1.178 113.345 114.554 -0.052 0.000 3.067 50 T HA 0.446 4.796 4.350 0.000 0.000 0.261 50 T C 1.463 176.133 174.700 -0.051 0.000 1.110 50 T CA 0.398 62.470 62.100 -0.046 0.000 1.113 50 T CB -1.018 67.822 68.868 -0.047 0.000 0.917 50 T HN 1.195 nan 8.240 nan 0.000 0.499 54 L N 4.807 126.125 121.223 0.159 0.000 2.346 54 L HA 0.635 4.976 4.340 0.000 0.000 0.274 54 L C -0.731 176.174 176.870 0.058 0.000 1.007 54 L CA -1.042 53.798 54.840 0.002 0.000 0.818 54 L CB 1.427 43.422 42.059 -0.107 0.000 1.284 54 L HN 0.798 nan 8.230 nan 0.000 0.424 55 Y N 0.690 120.855 120.300 -0.224 0.000 2.702 55 Y HA 0.601 5.152 4.550 0.000 0.000 0.336 55 Y C -1.981 173.721 175.900 -0.330 0.000 1.203 55 Y CA -1.507 56.472 58.100 -0.202 0.000 1.072 55 Y CB 0.955 39.376 38.460 -0.064 0.000 1.327 55 Y HN 0.365 nan 8.280 nan 0.000 0.456 56 Y N 1.869 122.218 120.300 0.081 0.000 2.457 56 Y HA 0.478 5.028 4.550 0.000 0.000 0.333 56 Y C 0.186 176.176 175.900 0.151 0.000 1.119 56 Y CA -0.532 57.559 58.100 -0.014 0.000 1.143 56 Y CB 1.237 39.705 38.460 0.013 0.000 1.230 56 Y HN 0.794 nan 8.280 nan 0.000 0.469 57 D N -0.202 120.324 120.400 0.210 0.000 2.494 57 D HA 0.176 4.816 4.640 0.000 0.000 0.256 57 D C 0.626 177.020 176.300 0.157 0.000 1.197 57 D CA -0.174 53.957 54.000 0.218 0.000 1.096 57 D CB 0.020 40.910 40.800 0.150 0.000 1.191 57 D HN 0.395 nan 8.370 nan 0.000 0.608 58 E N -0.112 120.154 120.200 0.110 0.000 2.007 58 E HA -0.098 4.253 4.350 0.000 0.000 0.194 58 E C 1.360 177.997 176.600 0.061 0.000 0.999 58 E CA 1.596 58.042 56.400 0.076 0.000 0.811 58 E CB -0.539 29.195 29.700 0.058 0.000 0.762 58 E HN 0.411 nan 8.360 nan 0.000 0.450 59 D N -0.703 119.730 120.400 0.055 0.000 2.392 59 D HA 0.049 4.689 4.640 0.000 0.000 0.228 59 D C 0.663 176.994 176.300 0.051 0.000 1.003 59 D CA 1.072 55.097 54.000 0.042 0.000 0.917 59 D CB -0.182 40.638 40.800 0.034 0.000 0.890 59 D HN 0.345 nan 8.370 nan 0.000 0.532 60 G N 1.371 110.219 108.800 0.081 0.000 2.198 60 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 60 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 60 G C 0.248 175.275 174.900 0.211 0.000 1.042 60 G CA 0.078 45.236 45.100 0.097 0.000 0.791 60 G HN 0.454 nan 8.290 nan 0.000 0.502 61 R N 0.506 121.107 120.500 0.168 0.000 2.221 61 R HA 0.515 4.855 4.340 0.000 0.000 0.327 61 R C 0.434 176.727 176.300 -0.011 0.000 1.033 61 R CA -0.555 55.599 56.100 0.090 0.000 0.887 61 R CB 0.539 30.847 30.300 0.014 0.000 1.057 61 R HN 0.370 nan 8.270 nan 0.000 0.455 62 E N 3.388 123.529 120.200 -0.099 0.000 2.366 62 E HA 0.145 4.495 4.350 0.000 0.000 0.266 62 E C -0.913 175.434 176.600 -0.423 0.000 1.015 62 E CA -0.271 55.839 56.400 -0.485 0.000 0.906 62 E CB 0.693 30.168 29.700 -0.376 0.000 0.979 62 E HN 0.399 nan 8.360 nan 0.000 0.443 66 K N 5.464 125.927 120.400 0.106 0.000 2.485 66 K HA 0.000 4.321 4.320 0.000 0.000 0.277 66 K C 0.690 177.393 176.600 0.171 0.000 0.990 66 K CA 0.093 56.441 56.287 0.102 0.000 0.994 66 K CB 0.598 33.135 32.500 0.061 0.000 0.906 66 K HN 0.612 nan 8.250 nan 0.000 0.488 67 Q N 1.811 121.713 119.800 0.169 0.000 2.291 67 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 67 Q C 0.622 176.711 176.000 0.149 0.000 0.970 67 Q CA 1.558 57.507 55.803 0.244 0.000 0.876 67 Q CB 0.271 29.068 28.738 0.100 0.000 0.935 67 Q HN 0.528 nan 8.270 nan 0.000 0.455 68 E N 0.439 120.692 120.200 0.089 0.000 2.285 68 E HA -0.104 4.246 4.350 0.000 0.000 0.194 68 E C 1.021 177.649 176.600 0.046 0.000 0.997 68 E CA 0.984 57.418 56.400 0.056 0.000 0.845 68 E CB 0.202 29.924 29.700 0.038 0.000 0.782 68 E HN 0.366 nan 8.360 nan 0.000 0.491 69 D N -0.361 120.071 120.400 0.052 0.000 2.348 69 D HA -0.002 4.638 4.640 0.000 0.000 0.211 69 D C -0.218 176.088 176.300 0.009 0.000 0.998 69 D CA 0.291 54.309 54.000 0.031 0.000 0.873 69 D CB 0.534 41.355 40.800 0.036 0.000 0.925 69 D HN -0.026 nan 8.370 nan 0.000 0.524 70 V N 1.869 121.788 119.914 0.009 0.000 2.406 70 V HA 0.101 4.221 4.120 0.000 0.000 0.272 70 V C 1.619 177.692 176.094 -0.034 0.000 1.043 70 V CA 0.015 62.281 62.300 -0.056 0.000 0.915 70 V CB 1.377 33.101 31.823 -0.166 0.000 0.988 70 V HN 0.138 nan 8.190 nan 0.000 0.466 71 T N 1.153 115.682 114.554 -0.042 0.000 3.031 71 T HA 0.139 4.489 4.350 0.000 0.000 0.254 71 T C 0.443 175.124 174.700 -0.032 0.000 1.060 71 T CA 0.332 62.417 62.100 -0.025 0.000 1.135 71 T CB 0.147 69.004 68.868 -0.020 0.000 0.896 71 T HN 0.750 nan 8.240 nan 0.000 0.472 72 Q N -0.158 119.608 119.800 -0.056 0.000 2.527 72 Q HA 0.605 4.945 4.340 0.000 0.000 0.280 72 Q C -2.241 173.710 176.000 -0.083 0.000 0.977 72 Q CA -1.091 54.680 55.803 -0.054 0.000 0.837 72 Q CB 1.381 30.098 28.738 -0.035 0.000 1.454 72 Q HN 0.361 nan 8.270 nan 0.000 0.387 73 I N 2.907 123.436 120.570 -0.067 0.000 2.439 73 I HA 0.442 4.612 4.170 0.000 0.000 0.285 73 I C -0.765 175.343 176.117 -0.015 0.000 1.021 73 I CA -0.803 60.460 61.300 -0.062 0.000 1.091 73 I CB 1.731 39.687 38.000 -0.073 0.000 1.242 73 I HN 0.563 nan 8.210 nan 0.000 0.439 74 I N 5.543 126.099 120.570 -0.022 0.000 2.336 74 I HA 0.291 4.461 4.170 0.000 0.000 0.292 74 I C 0.210 176.276 176.117 -0.085 0.000 0.991 74 I CA -0.425 60.850 61.300 -0.042 0.000 1.227 74 I CB 1.460 39.427 38.000 -0.054 0.000 1.366 74 I HN 0.596 nan 8.210 nan 0.000 0.466 75 E N 6.303 126.419 120.200 -0.141 0.000 2.035 75 E HA 0.225 4.575 4.350 0.000 0.000 0.271 75 E C -0.533 175.886 176.600 -0.301 0.000 0.953 75 E CA -0.977 55.206 56.400 -0.362 0.000 0.777 75 E CB 0.774 30.284 29.700 -0.316 0.000 1.104 75 E HN 0.316 nan 8.360 nan 0.000 0.408 76 R N 4.742 125.055 120.500 -0.312 0.000 2.248 76 R HA 0.213 4.553 4.340 0.000 0.000 0.337 76 R C -0.487 175.651 176.300 -0.270 0.000 1.085 76 R CA -0.114 55.853 56.100 -0.222 0.000 0.934 76 R CB -0.181 30.021 30.300 -0.164 0.000 1.034 76 R HN 0.516 nan 8.270 nan 0.000 0.465 77 L N 2.417 123.480 121.223 -0.266 0.000 2.439 77 L HA 0.231 4.571 4.340 0.000 0.000 0.269 77 L C 0.813 177.406 176.870 -0.461 0.000 1.179 77 L CA 0.133 54.755 54.840 -0.362 0.000 0.828 77 L CB 0.593 42.415 42.059 -0.396 0.000 1.106 77 L HN 0.566 nan 8.230 nan 0.000 0.467 78 E N 2.083 122.017 120.200 -0.444 0.000 2.166 78 E HA 0.278 4.628 4.350 0.000 0.000 0.275 78 E C -0.922 175.393 176.600 -0.475 0.000 0.941 78 E CA -0.606 55.580 56.400 -0.357 0.000 0.784 78 E CB 0.939 30.532 29.700 -0.177 0.000 1.115 78 E HN 0.511 nan 8.360 nan 0.000 0.399 79 H N 1.777 120.723 119.070 -0.207 0.000 3.513 79 H HA 0.382 4.938 4.556 0.000 0.000 0.278 79 H C 0.060 175.262 175.328 -0.210 0.000 1.683 79 H CA -0.298 55.586 56.048 -0.274 0.000 1.552 79 H CB 0.412 29.903 29.762 -0.452 0.000 1.474 79 H HN 0.605 nan 8.280 nan 0.000 0.870 80 H N 0.000 119.166 119.070 0.160 0.000 0.000 80 H HA 0.000 4.556 4.556 0.000 0.000 0.000 80 H CA 0.000 56.091 56.048 0.071 0.000 0.000 80 H CB 0.000 29.794 29.762 0.053 0.000 0.000 80 H HN 0.000 nan 8.280 nan 0.000 0.000