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 2h9r_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMGHIQIPPG LTELLQGYTV EVLRQQPPDL VDFAVEYFTR LREARR 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 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 1 H C 0.000 175.327 175.328 -0.001 0.000 0.993 1 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 1 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 2 M N 1.934 121.630 119.600 0.160 0.000 2.240 2 M HA -0.136 4.386 4.480 0.070 0.000 0.317 2 M C 0.572 176.917 176.300 0.075 0.000 1.087 2 M CA 0.394 55.747 55.300 0.087 0.000 1.176 2 M CB 0.831 33.477 32.600 0.076 0.000 1.439 2 M HN -0.070 8.340 8.290 0.201 0.000 0.452 3 G N 2.811 111.659 108.800 0.080 0.000 2.846 3 G HA2 -0.225 3.792 3.960 0.096 0.000 0.225 3 G HA3 -0.225 3.789 3.960 0.090 0.000 0.225 3 G C -1.236 173.776 174.900 0.186 0.000 1.285 3 G CA -0.271 44.892 45.100 0.105 0.000 1.055 3 G HN 0.371 8.707 8.290 0.078 0.000 0.579 4 H N 0.110 119.184 119.070 0.007 0.000 2.193 4 H HA 0.004 4.557 4.556 -0.005 0.000 0.123 4 H C -1.196 174.132 175.328 -0.001 0.000 1.221 4 H CA -0.046 56.002 56.048 -0.001 0.000 1.095 4 H CB 1.717 31.478 29.762 -0.001 0.000 0.602 4 H HN -0.114 8.249 8.280 0.138 0.000 0.235 5 I N 1.951 122.604 120.570 0.137 0.000 2.603 5 I HA 0.325 4.507 4.170 0.020 0.000 0.300 5 I C -0.582 175.564 176.117 0.048 0.000 1.017 5 I CA -0.894 60.445 61.300 0.064 0.000 1.098 5 I CB 0.936 38.989 38.000 0.089 0.000 1.279 5 I HN -0.168 8.157 8.210 0.192 0.000 0.437 6 Q N 1.722 121.539 119.800 0.030 0.000 2.683 6 Q HA 0.253 4.613 4.340 0.033 0.000 0.302 6 Q C -1.052 174.962 176.000 0.023 0.000 1.042 6 Q CA -1.114 54.706 55.803 0.029 0.000 0.773 6 Q CB 2.599 31.356 28.738 0.031 0.000 1.508 6 Q HN 0.045 8.326 8.270 0.020 0.000 0.459 7 I N 3.207 123.790 120.570 0.022 0.000 2.907 7 I HA -0.074 4.107 4.170 0.018 0.000 0.285 7 I C -1.784 174.344 176.117 0.018 0.000 1.189 7 I CA -0.676 60.635 61.300 0.019 0.000 1.376 7 I CB -1.238 36.774 38.000 0.021 0.000 1.420 7 I HN 0.249 8.474 8.210 0.024 0.000 0.544 8 P HA 0.359 4.785 4.420 0.011 0.000 0.276 8 P C -1.698 175.611 177.300 0.015 0.000 1.235 8 P CA -1.528 61.579 63.100 0.012 0.000 0.772 8 P CB -0.254 31.451 31.700 0.007 0.000 0.871 9 P HA -0.041 4.393 4.420 0.024 0.000 0.276 9 P C 0.432 177.745 177.300 0.022 0.000 1.261 9 P CA -0.421 62.692 63.100 0.020 0.000 0.800 9 P CB 0.521 32.233 31.700 0.019 0.000 1.066 10 G N -1.116 107.701 108.800 0.029 0.000 2.284 10 G HA2 -0.299 3.683 3.960 0.037 0.000 0.216 10 G HA3 -0.299 3.677 3.960 0.027 0.000 0.216 10 G C 0.364 175.291 174.900 0.045 0.000 1.009 10 G CA -0.031 45.090 45.100 0.034 0.000 0.625 10 G HN 0.161 8.470 8.290 0.032 0.000 0.501 11 L N 0.502 121.750 121.223 0.041 0.000 2.270 11 L HA -0.126 4.249 4.340 0.058 0.000 0.210 11 L C 0.600 177.513 176.870 0.071 0.000 1.104 11 L CA 1.993 56.864 54.840 0.052 0.000 0.804 11 L CB 0.015 42.094 42.059 0.034 0.000 0.937 11 L HN -0.029 8.142 8.230 0.033 0.079 0.450 12 T N 1.332 115.923 114.554 0.061 0.000 2.821 12 T HA -0.257 4.136 4.350 0.071 0.000 0.267 12 T C 2.005 176.753 174.700 0.079 0.000 1.046 12 T CA 4.997 67.137 62.100 0.066 0.000 1.139 12 T CB -0.777 68.121 68.868 0.050 0.000 0.871 12 T HN 0.238 8.484 8.240 0.050 0.023 0.454 13 E N 1.268 121.514 120.200 0.076 0.000 2.072 13 E HA -0.110 4.286 4.350 0.076 0.000 0.190 13 E C 2.215 178.885 176.600 0.117 0.000 0.982 13 E CA 3.016 59.465 56.400 0.083 0.000 0.803 13 E CB -0.547 29.193 29.700 0.067 0.000 0.755 13 E HN 0.221 8.621 8.360 0.066 0.000 0.453 14 L N -0.215 121.088 121.223 0.132 0.000 2.083 14 L HA -0.346 4.108 4.340 0.189 0.000 0.209 14 L C 2.091 179.113 176.870 0.253 0.000 1.083 14 L CA 2.905 57.862 54.840 0.194 0.000 0.752 14 L CB -0.045 42.132 42.059 0.196 0.000 0.899 14 L HN -0.691 7.605 8.230 0.110 0.000 0.433 15 L N -1.841 119.512 121.223 0.217 0.000 2.044 15 L HA -0.344 4.197 4.340 0.336 0.000 0.205 15 L C 2.152 179.160 176.870 0.230 0.000 1.075 15 L CA 2.918 57.909 54.840 0.252 0.000 0.747 15 L CB -1.136 41.030 42.059 0.179 0.000 0.903 15 L HN -0.412 7.909 8.230 0.167 0.010 0.435 16 Q N -1.141 118.752 119.800 0.155 0.000 2.135 16 Q HA -0.398 3.999 4.340 0.096 0.000 0.204 16 Q C 2.748 178.814 176.000 0.110 0.000 0.981 16 Q CA 3.441 59.310 55.803 0.110 0.000 0.856 16 Q CB -0.270 28.516 28.738 0.080 0.000 0.902 16 Q HN -0.115 8.237 8.270 0.136 0.000 0.425 17 G N -2.080 106.805 108.800 0.142 0.000 2.418 17 G HA2 -0.313 3.693 3.960 0.076 0.000 0.217 17 G HA3 -0.313 3.745 3.960 0.164 0.000 0.217 17 G C 0.312 175.285 174.900 0.122 0.000 1.158 17 G CA 2.077 47.254 45.100 0.127 0.000 0.771 17 G HN -0.054 8.319 8.290 0.158 0.012 0.545 18 Y N 2.298 122.627 120.300 0.049 0.000 2.153 18 Y HA -0.261 4.197 4.550 -0.153 0.000 0.289 18 Y C 1.880 177.799 175.900 0.031 0.000 1.127 18 Y CA 2.670 60.776 58.100 0.010 0.000 1.131 18 Y CB 0.110 38.646 38.460 0.126 0.000 0.995 18 Y HN -0.841 7.558 8.280 0.358 0.097 0.505 19 T N 1.888 116.463 114.554 0.035 0.000 2.822 19 T HA -0.464 3.791 4.350 -0.158 0.000 0.270 19 T C 2.246 176.870 174.700 -0.127 0.000 1.064 19 T CA 4.805 66.859 62.100 -0.077 0.000 1.131 19 T CB -0.754 68.135 68.868 0.035 0.000 0.858 19 T HN 0.186 8.560 8.240 0.223 0.000 0.483 20 V N 2.220 122.081 119.914 -0.088 0.000 2.239 20 V HA -0.385 3.687 4.120 -0.081 0.000 0.236 20 V C 1.445 177.445 176.094 -0.156 0.000 1.040 20 V CA 4.045 66.289 62.300 -0.093 0.000 0.996 20 V CB -0.477 31.318 31.823 -0.046 0.000 0.640 20 V HN -0.294 7.738 8.190 -0.035 0.136 0.456 21 E N -0.021 120.081 120.200 -0.164 0.000 2.114 21 E HA -0.424 3.913 4.350 -0.156 -0.080 0.199 21 E C 2.534 178.923 176.600 -0.351 0.000 1.008 21 E CA 2.947 59.231 56.400 -0.193 0.000 0.810 21 E CB -1.069 28.543 29.700 -0.147 0.000 0.739 21 E HN -0.592 7.689 8.360 -0.133 0.000 0.456 22 V N 0.300 119.937 119.914 -0.462 0.000 2.332 22 V HA -0.345 3.162 4.120 -1.021 0.000 0.248 22 V C 2.639 178.471 176.094 -0.436 0.000 1.055 22 V CA 3.943 65.848 62.300 -0.658 0.000 1.038 22 V CB -0.991 30.404 31.823 -0.714 0.000 0.651 22 V HN 0.341 8.272 8.190 -0.418 0.008 0.450 23 L N -2.069 118.977 121.223 -0.295 0.000 2.217 23 L HA -0.225 3.999 4.340 -0.193 0.000 0.211 23 L C 1.710 178.469 176.870 -0.185 0.000 1.107 23 L CA 2.545 57.264 54.840 -0.202 0.000 0.783 23 L CB -0.151 41.822 42.059 -0.142 0.000 0.919 23 L HN -0.457 7.523 8.230 -0.277 0.084 0.442 24 R N -1.153 119.229 120.500 -0.197 0.000 2.052 24 R HA -0.172 4.094 4.340 -0.124 0.000 0.224 24 R C 2.064 178.254 176.300 -0.184 0.000 1.149 24 R CA 2.094 58.100 56.100 -0.156 0.000 0.962 24 R CB 0.111 30.334 30.300 -0.130 0.000 0.856 24 R HN -0.018 7.984 8.270 -0.221 0.136 0.433 25 Q N -3.131 116.516 119.800 -0.256 0.000 2.291 25 Q HA -0.134 4.097 4.340 -0.181 0.000 0.205 25 Q C -1.033 174.796 176.000 -0.285 0.000 0.970 25 Q CA 1.120 56.759 55.803 -0.273 0.000 0.876 25 Q CB -0.046 28.449 28.738 -0.405 0.000 0.935 25 Q HN 0.141 8.118 8.270 -0.295 0.116 0.455 26 Q N -4.843 114.771 119.800 -0.310 0.000 2.417 26 Q HA -0.387 3.878 4.340 -0.257 -0.079 0.350 26 Q C -2.107 173.755 176.000 -0.231 0.000 1.364 26 Q CA -0.374 55.281 55.803 -0.245 0.000 1.024 26 Q CB -2.312 26.330 28.738 -0.159 0.000 1.235 26 Q HN -0.580 7.446 8.270 -0.334 0.044 0.388 27 P HA 0.182 4.504 4.420 -0.163 0.000 0.272 27 P C -1.718 175.507 177.300 -0.126 0.000 1.223 27 P CA -1.423 61.542 63.100 -0.226 0.000 0.784 27 P CB 0.238 31.739 31.700 -0.330 0.000 0.923 28 P HA -0.034 4.363 4.420 -0.038 0.000 0.233 28 P C -1.283 176.016 177.300 -0.001 0.000 1.167 28 P CA 0.758 63.840 63.100 -0.029 0.000 0.770 28 P CB 0.670 32.363 31.700 -0.012 0.000 0.837 29 D N -0.996 119.417 120.400 0.021 0.000 2.575 29 D HA 0.147 4.822 4.640 0.058 0.000 0.250 29 D C -0.841 175.539 176.300 0.132 0.000 1.279 29 D CA -0.489 53.553 54.000 0.071 0.000 0.925 29 D CB 2.301 43.153 40.800 0.088 0.000 1.261 29 D HN -0.179 8.145 8.370 0.009 0.052 0.567 30 L N 4.609 125.912 121.223 0.134 0.000 2.179 30 L HA -0.140 4.368 4.340 0.280 0.000 0.208 30 L C 0.980 178.059 176.870 0.350 0.000 1.096 30 L CA 2.650 57.640 54.840 0.250 0.000 0.779 30 L CB 0.445 42.611 42.059 0.177 0.000 0.922 30 L HN 0.458 8.744 8.230 0.093 0.000 0.443 31 V N 0.165 120.216 119.914 0.229 0.000 2.261 31 V HA -0.441 3.800 4.120 0.203 0.000 0.246 31 V C 1.955 178.167 176.094 0.197 0.000 1.047 31 V CA 4.597 67.013 62.300 0.194 0.000 1.015 31 V CB -0.822 31.077 31.823 0.126 0.000 0.642 31 V HN -0.137 8.156 8.190 0.173 0.000 0.446 32 D N -1.150 119.362 120.400 0.185 0.000 2.178 32 D HA -0.171 4.545 4.640 0.126 0.000 0.202 32 D C 1.918 178.354 176.300 0.226 0.000 0.974 32 D CA 2.888 56.988 54.000 0.167 0.000 0.841 32 D CB -0.126 40.758 40.800 0.140 0.000 0.953 32 D HN 0.074 8.546 8.370 0.170 0.000 0.478 33 F N 0.867 120.903 119.950 0.143 0.000 2.206 33 F HA -0.283 4.324 4.527 0.134 0.000 0.298 33 F C 0.734 176.709 175.800 0.291 0.000 1.090 33 F CA 2.826 60.931 58.000 0.175 0.000 1.323 33 F CB 0.072 39.152 39.000 0.133 0.000 1.028 33 F HN -0.606 7.832 8.300 0.419 0.113 0.492 34 A N 0.024 123.033 122.820 0.315 0.000 1.930 34 A HA -0.361 3.978 4.320 0.032 0.000 0.217 34 A C 1.578 179.248 177.584 0.143 0.000 1.175 34 A CA 3.226 55.367 52.037 0.174 0.000 0.627 34 A CB -0.591 18.546 19.000 0.229 0.000 0.815 34 A HN 0.555 8.880 8.150 0.470 0.106 0.443 35 V N -1.380 118.606 119.914 0.120 0.000 2.548 35 V HA -0.377 3.799 4.120 0.093 0.000 0.249 35 V C 1.996 178.114 176.094 0.040 0.000 1.055 35 V CA 3.799 66.148 62.300 0.083 0.000 1.065 35 V CB -0.869 30.996 31.823 0.070 0.000 0.681 35 V HN -0.192 8.084 8.190 0.143 0.000 0.462 36 E N -0.005 120.203 120.200 0.013 0.000 2.170 36 E HA -0.267 4.087 4.350 0.006 0.000 0.191 36 E C 1.909 178.472 176.600 -0.061 0.000 0.981 36 E CA 2.828 59.221 56.400 -0.012 0.000 0.830 36 E CB 0.247 29.958 29.700 0.018 0.000 0.775 36 E HN -0.345 7.944 8.360 0.028 0.087 0.470 37 Y N 1.003 121.085 120.300 -0.363 0.000 2.138 37 Y HA -0.316 4.003 4.550 -0.385 0.000 0.286 37 Y C 1.390 177.106 175.900 -0.307 0.000 1.115 37 Y CA 2.455 60.273 58.100 -0.469 0.000 1.105 37 Y CB 0.161 38.113 38.460 -0.846 0.000 1.004 37 Y HN 0.021 8.098 8.280 -0.173 0.100 0.494 38 F N -3.076 116.580 119.950 -0.491 0.000 2.065 38 F HA -0.469 3.626 4.527 -0.720 0.000 0.298 38 F C 2.179 177.790 175.800 -0.315 0.000 1.112 38 F CA 4.513 62.211 58.000 -0.503 0.000 1.212 38 F CB -0.798 38.007 39.000 -0.325 0.000 0.975 38 F HN -0.341 7.761 8.300 -0.331 0.000 0.476 39 T N 0.431 114.987 114.554 0.003 0.000 2.699 39 T HA -0.391 3.949 4.350 -0.017 0.000 0.268 39 T C 2.147 176.813 174.700 -0.056 0.000 1.036 39 T CA 4.414 66.500 62.100 -0.023 0.000 1.147 39 T CB -0.462 68.401 68.868 -0.009 0.000 0.862 39 T HN -0.570 7.695 8.240 0.041 0.000 0.446 40 R N -0.448 120.001 120.500 -0.085 0.000 2.148 40 R HA -0.168 4.147 4.340 -0.041 0.000 0.223 40 R C 1.796 178.033 176.300 -0.105 0.000 1.088 40 R CA 2.316 58.373 56.100 -0.071 0.000 0.985 40 R CB -0.306 29.969 30.300 -0.043 0.000 0.880 40 R HN -0.615 7.501 8.270 -0.101 0.093 0.451 41 L N -0.466 120.637 121.223 -0.199 0.000 1.970 41 L HA -0.384 3.847 4.340 -0.182 0.000 0.212 41 L C 2.352 179.168 176.870 -0.090 0.000 1.071 41 L CA 3.441 58.165 54.840 -0.194 0.000 0.751 41 L CB -0.186 41.697 42.059 -0.293 0.000 0.889 41 L HN -0.271 7.643 8.230 -0.269 0.155 0.432 42 R N -1.769 118.691 120.500 -0.067 0.000 2.133 42 R HA -0.473 3.845 4.340 -0.036 0.000 0.247 42 R C 2.328 178.608 176.300 -0.033 0.000 1.151 42 R CA 3.668 59.744 56.100 -0.041 0.000 0.971 42 R CB -0.230 30.048 30.300 -0.036 0.000 0.866 42 R HN -0.563 7.664 8.270 -0.072 0.000 0.447 43 E N -2.001 118.179 120.200 -0.034 0.000 2.285 43 E HA -0.198 4.141 4.350 -0.018 0.000 0.194 43 E C 0.828 177.417 176.600 -0.018 0.000 0.997 43 E CA 1.853 58.239 56.400 -0.022 0.000 0.845 43 E CB -0.033 29.656 29.700 -0.019 0.000 0.782 43 E HN -0.421 7.806 8.360 -0.043 0.108 0.491 44 A N 0.104 122.909 122.820 -0.025 0.000 1.826 44 A HA -0.173 4.143 4.320 -0.006 0.000 0.214 44 A C 1.566 179.144 177.584 -0.010 0.000 1.212 44 A CA 2.047 54.076 52.037 -0.014 0.000 0.605 44 A CB -0.008 18.980 19.000 -0.020 0.000 0.861 44 A HN -0.034 7.917 8.150 -0.038 0.176 0.447 45 R N -2.175 118.317 120.500 -0.014 0.000 2.154 45 R HA -0.215 4.123 4.340 -0.004 0.000 0.248 45 R C 0.529 176.825 176.300 -0.007 0.000 1.155 45 R CA 0.571 56.666 56.100 -0.008 0.000 0.979 45 R CB 0.277 30.570 30.300 -0.011 0.000 0.869 45 R HN -0.394 7.863 8.270 -0.022 0.000 0.452 46 R N 0.000 120.494 120.500 -0.010 0.000 2.786 46 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 46 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 46 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 46 R HN 0.000 8.233 8.270 -0.014 0.029 0.535