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 1r2a_10_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 4.572 4.556 0.027 0.000 0.296 1 H C 0.000 175.360 175.328 0.053 0.000 0.993 1 H CA 0.000 56.072 56.048 0.040 0.000 1.023 1 H CB 0.000 29.793 29.762 0.051 0.000 1.292 2 M N 1.412 121.135 119.600 0.206 0.000 3.616 2 M HA -0.136 4.423 4.480 0.132 0.000 0.163 2 M C -1.765 174.601 176.300 0.110 0.000 1.444 2 M CA 0.941 56.319 55.300 0.129 0.000 0.961 2 M CB -0.338 32.304 32.600 0.070 0.000 1.306 2 M HN 0.089 8.536 8.290 0.261 0.000 0.505 3 G N 1.626 110.548 108.800 0.204 0.000 1.885 3 G HA2 0.073 4.095 3.960 0.103 0.000 0.309 3 G HA3 0.073 4.047 3.960 0.024 0.000 0.309 3 G C -2.470 172.540 174.900 0.184 0.000 1.751 3 G CA 0.136 45.311 45.100 0.126 0.000 0.949 3 G HN 0.036 8.550 8.290 0.374 0.000 0.564 4 H N 2.305 121.385 119.070 0.017 0.000 2.258 4 H HA 0.313 4.888 4.556 0.032 0.000 0.185 4 H C 0.227 175.563 175.328 0.014 0.000 0.986 4 H CA 0.073 56.135 56.048 0.023 0.000 1.166 4 H CB 2.347 32.125 29.762 0.026 0.000 1.161 4 H HN 0.249 8.671 8.280 0.237 0.000 0.420 5 I N 1.477 122.143 120.570 0.159 0.000 2.493 5 I HA 0.128 4.333 4.170 0.057 0.000 0.298 5 I C -1.203 174.944 176.117 0.051 0.000 0.998 5 I CA -0.660 60.687 61.300 0.078 0.000 1.137 5 I CB 0.995 39.040 38.000 0.075 0.000 1.310 5 I HN -0.282 8.045 8.210 0.196 0.000 0.445 6 Q N 5.542 125.360 119.800 0.031 0.000 3.796 6 Q HA 0.172 4.524 4.340 0.020 0.000 0.203 6 Q C -1.638 174.369 176.000 0.011 0.000 0.746 6 Q CA -0.174 55.641 55.803 0.019 0.000 0.887 6 Q CB -0.272 28.475 28.738 0.015 0.000 1.565 6 Q HN 0.149 8.435 8.270 0.027 0.000 0.394 7 I N -3.336 117.242 120.570 0.013 0.000 2.892 7 I HA 0.725 4.898 4.170 0.004 0.000 0.306 7 I C -2.586 173.536 176.117 0.007 0.000 1.078 7 I CA -2.761 58.544 61.300 0.008 0.000 1.032 7 I CB 1.394 39.400 38.000 0.010 0.000 1.229 7 I HN -0.130 8.090 8.210 0.017 0.000 0.435 8 P HA 0.298 4.720 4.420 0.003 0.000 0.276 8 P C -2.146 175.158 177.300 0.007 0.000 1.264 8 P CA -1.127 61.974 63.100 0.002 0.000 0.769 8 P CB -0.670 31.027 31.700 -0.004 0.000 0.840 9 P HA 0.001 4.431 4.420 0.017 0.000 0.274 9 P C 0.592 177.900 177.300 0.014 0.000 1.231 9 P CA -0.215 62.893 63.100 0.014 0.000 0.790 9 P CB 0.342 32.050 31.700 0.014 0.000 0.951 10 G N 0.415 109.228 108.800 0.021 0.000 2.481 10 G HA2 -0.287 3.690 3.960 0.028 0.000 0.200 10 G HA3 -0.287 3.684 3.960 0.018 0.000 0.200 10 G C 0.774 175.694 174.900 0.033 0.000 1.012 10 G CA 0.037 45.152 45.100 0.025 0.000 0.676 10 G HN 0.118 8.423 8.290 0.024 0.000 0.488 11 L N 0.911 122.150 121.223 0.027 0.000 2.217 11 L HA -0.143 4.221 4.340 0.039 0.000 0.211 11 L C 0.880 177.782 176.870 0.053 0.000 1.107 11 L CA 2.393 57.254 54.840 0.035 0.000 0.783 11 L CB -0.088 41.981 42.059 0.016 0.000 0.919 11 L HN -0.299 7.878 8.230 0.020 0.065 0.442 12 T N 1.255 115.837 114.554 0.047 0.000 2.595 12 T HA -0.479 3.903 4.350 0.054 0.000 0.264 12 T C 1.716 176.456 174.700 0.066 0.000 1.058 12 T CA 5.616 67.747 62.100 0.052 0.000 1.166 12 T CB -0.890 68.002 68.868 0.041 0.000 0.863 12 T HN -0.101 8.138 8.240 0.037 0.024 0.415 13 E N 1.095 121.332 120.200 0.063 0.000 2.070 13 E HA -0.283 4.106 4.350 0.065 0.000 0.197 13 E C 2.194 178.856 176.600 0.103 0.000 1.004 13 E CA 3.863 60.306 56.400 0.072 0.000 0.805 13 E CB -0.718 29.020 29.700 0.064 0.000 0.744 13 E HN 0.063 8.455 8.360 0.053 0.000 0.451 14 L N -0.476 120.819 121.223 0.121 0.000 1.970 14 L HA -0.367 4.106 4.340 0.222 0.000 0.212 14 L C 2.079 179.065 176.870 0.194 0.000 1.071 14 L CA 3.814 58.767 54.840 0.189 0.000 0.751 14 L CB 0.000 42.171 42.059 0.187 0.000 0.889 14 L HN -0.863 7.427 8.230 0.099 0.000 0.432 15 L N -3.264 118.054 121.223 0.158 0.000 2.083 15 L HA -0.530 3.927 4.340 0.195 0.000 0.209 15 L C 2.378 179.339 176.870 0.152 0.000 1.083 15 L CA 2.990 57.928 54.840 0.163 0.000 0.752 15 L CB -0.796 41.335 42.059 0.120 0.000 0.899 15 L HN 0.012 8.319 8.230 0.129 0.000 0.433 16 Q N -1.041 118.825 119.800 0.110 0.000 2.112 16 Q HA -0.416 3.968 4.340 0.074 0.000 0.206 16 Q C 2.712 178.756 176.000 0.073 0.000 0.987 16 Q CA 3.576 59.428 55.803 0.081 0.000 0.858 16 Q CB -0.237 28.539 28.738 0.064 0.000 0.905 16 Q HN 0.676 8.818 8.270 0.102 0.188 0.420 17 G N -1.445 107.402 108.800 0.079 0.000 2.480 17 G HA2 -0.365 3.609 3.960 0.023 0.000 0.216 17 G HA3 -0.365 3.617 3.960 0.036 0.000 0.216 17 G C 0.832 175.728 174.900 -0.007 0.000 1.200 17 G CA 1.970 47.088 45.100 0.031 0.000 0.782 17 G HN -0.245 8.102 8.290 0.102 0.004 0.554 18 Y N 2.856 123.038 120.300 -0.196 0.000 2.102 18 Y HA -0.435 3.914 4.550 -0.335 0.000 0.280 18 Y C 2.222 178.084 175.900 -0.064 0.000 1.178 18 Y CA 2.940 60.922 58.100 -0.198 0.000 1.146 18 Y CB -0.054 38.339 38.460 -0.112 0.000 0.968 18 Y HN -0.596 7.766 8.280 0.137 0.000 0.504 19 T N 0.045 114.633 114.554 0.056 0.000 2.833 19 T HA -0.359 3.966 4.350 -0.042 0.000 0.269 19 T C 1.839 176.505 174.700 -0.056 0.000 1.054 19 T CA 5.138 67.230 62.100 -0.012 0.000 1.135 19 T CB -0.501 68.389 68.868 0.037 0.000 0.869 19 T HN -0.132 8.190 8.240 0.141 0.003 0.466 20 V N 0.198 120.086 119.914 -0.043 0.000 2.788 20 V HA -0.248 3.845 4.120 -0.044 0.000 0.251 20 V C 1.151 177.197 176.094 -0.080 0.000 1.068 20 V CA 2.700 64.971 62.300 -0.049 0.000 1.090 20 V CB -0.497 31.314 31.823 -0.021 0.000 0.710 20 V HN -0.202 7.840 8.190 -0.018 0.137 0.467 21 E N 0.936 121.070 120.200 -0.110 0.000 2.030 21 E HA -0.209 4.094 4.350 -0.079 0.000 0.189 21 E C 2.451 178.920 176.600 -0.218 0.000 0.974 21 E CA 3.198 59.530 56.400 -0.114 0.000 0.807 21 E CB -0.074 29.596 29.700 -0.051 0.000 0.771 21 E HN 0.079 8.265 8.360 -0.116 0.105 0.451 22 V N -0.403 119.322 119.914 -0.314 0.000 2.453 22 V HA -0.363 3.424 4.120 -0.554 0.000 0.252 22 V C 2.159 178.096 176.094 -0.261 0.000 1.068 22 V CA 3.485 65.544 62.300 -0.401 0.000 1.070 22 V CB -0.965 30.588 31.823 -0.450 0.000 0.664 22 V HN 0.253 8.241 8.190 -0.336 0.000 0.461 23 L N -2.308 118.804 121.223 -0.184 0.000 2.418 23 L HA -0.120 4.146 4.340 -0.122 0.000 0.218 23 L C 1.249 178.050 176.870 -0.114 0.000 1.125 23 L CA 2.106 56.871 54.840 -0.126 0.000 0.835 23 L CB 0.100 42.107 42.059 -0.088 0.000 0.953 23 L HN -0.693 7.411 8.230 -0.177 0.020 0.454 24 R N -0.992 119.434 120.500 -0.124 0.000 2.075 24 R HA -0.127 4.167 4.340 -0.077 0.000 0.220 24 R C 1.660 177.889 176.300 -0.118 0.000 1.118 24 R CA 2.074 58.114 56.100 -0.099 0.000 0.986 24 R CB 0.474 30.726 30.300 -0.081 0.000 0.884 24 R HN -0.204 7.807 8.270 -0.143 0.174 0.439 25 Q N -4.080 115.618 119.800 -0.169 0.000 2.391 25 Q HA 0.081 4.340 4.340 -0.135 0.000 0.211 25 Q C -0.244 175.626 176.000 -0.217 0.000 0.908 25 Q CA 0.156 55.848 55.803 -0.185 0.000 0.920 25 Q CB 1.149 29.750 28.738 -0.228 0.000 1.056 25 Q HN -0.303 7.846 8.270 -0.203 0.000 0.523 26 Q N -0.516 119.130 119.800 -0.258 0.000 2.443 26 Q HA -0.275 4.052 4.340 -0.251 -0.137 0.362 26 Q C -2.331 173.518 176.000 -0.252 0.000 1.423 26 Q CA -0.190 55.472 55.803 -0.235 0.000 1.037 26 Q CB -0.835 27.812 28.738 -0.152 0.000 1.208 26 Q HN -0.474 7.535 8.270 -0.275 0.096 0.334 27 P HA 0.243 4.508 4.420 -0.259 0.000 0.274 27 P C -2.104 175.082 177.300 -0.191 0.000 1.231 27 P CA -1.359 61.546 63.100 -0.325 0.000 0.790 27 P CB 0.200 31.562 31.700 -0.562 0.000 0.951 28 P HA -0.065 4.316 4.420 -0.066 0.000 0.216 28 P C -1.070 176.208 177.300 -0.037 0.000 1.153 28 P CA 1.071 64.131 63.100 -0.066 0.000 0.844 28 P CB 0.531 32.205 31.700 -0.044 0.000 0.787 29 D N -0.871 119.518 120.400 -0.019 0.000 2.414 29 D HA 0.076 4.737 4.640 0.035 0.000 0.232 29 D C -0.606 175.748 176.300 0.089 0.000 1.070 29 D CA -0.864 53.159 54.000 0.038 0.000 0.839 29 D CB 0.677 41.511 40.800 0.057 0.000 1.079 29 D HN 0.013 8.363 8.370 -0.033 0.000 0.521 30 L N 3.797 125.085 121.223 0.109 0.000 2.209 30 L HA -0.048 4.457 4.340 0.274 0.000 0.207 30 L C 0.548 177.602 176.870 0.307 0.000 1.094 30 L CA 2.726 57.700 54.840 0.224 0.000 0.790 30 L CB 0.424 42.577 42.059 0.156 0.000 0.932 30 L HN 0.425 8.702 8.230 0.078 0.000 0.447 31 V N 0.172 120.209 119.914 0.205 0.000 2.219 31 V HA -0.543 3.691 4.120 0.190 0.000 0.248 31 V C 1.558 177.766 176.094 0.191 0.000 1.053 31 V CA 4.710 67.119 62.300 0.181 0.000 1.009 31 V CB -0.791 31.104 31.823 0.121 0.000 0.636 31 V HN -0.437 7.845 8.190 0.154 0.000 0.445 32 D N -2.037 118.465 120.400 0.170 0.000 2.104 32 D HA -0.267 4.448 4.640 0.124 0.000 0.194 32 D C 2.172 178.599 176.300 0.212 0.000 0.994 32 D CA 3.141 57.236 54.000 0.158 0.000 0.830 32 D CB -0.350 40.531 40.800 0.135 0.000 0.959 32 D HN -0.043 8.416 8.370 0.149 0.000 0.452 33 F N 0.628 120.639 119.950 0.103 0.000 2.091 33 F HA -0.448 4.133 4.527 0.089 0.000 0.299 33 F C 0.877 176.800 175.800 0.206 0.000 1.103 33 F CA 2.855 60.923 58.000 0.115 0.000 1.228 33 F CB -0.246 38.790 39.000 0.060 0.000 0.984 33 F HN -0.853 7.671 8.300 0.374 0.000 0.477 34 A N -0.865 122.071 122.820 0.193 0.000 1.892 34 A HA -0.411 3.883 4.320 -0.042 0.000 0.218 34 A C 1.913 179.542 177.584 0.075 0.000 1.188 34 A CA 3.393 55.495 52.037 0.109 0.000 0.631 34 A CB -1.000 18.167 19.000 0.279 0.000 0.822 34 A HN 0.643 8.917 8.150 0.400 0.116 0.447 35 V N -1.113 118.874 119.914 0.121 0.000 2.295 35 V HA -0.502 3.726 4.120 0.181 0.000 0.246 35 V C 2.414 178.534 176.094 0.043 0.000 1.049 35 V CA 4.064 66.434 62.300 0.117 0.000 1.024 35 V CB -0.696 31.182 31.823 0.092 0.000 0.648 35 V HN -0.491 7.782 8.190 0.138 0.000 0.447 36 E N 0.157 120.356 120.200 -0.002 0.000 2.033 36 E HA -0.406 3.945 4.350 0.003 0.000 0.199 36 E C 2.192 178.731 176.600 -0.101 0.000 1.011 36 E CA 3.211 59.594 56.400 -0.028 0.000 0.815 36 E CB -0.586 29.121 29.700 0.011 0.000 0.755 36 E HN -0.113 8.261 8.360 0.024 0.000 0.451 37 Y N 0.682 120.727 120.300 -0.425 0.000 2.030 37 Y HA -0.477 3.857 4.550 -0.359 0.000 0.274 37 Y C 1.923 177.613 175.900 -0.349 0.000 1.153 37 Y CA 3.641 61.440 58.100 -0.502 0.000 1.115 37 Y CB -0.060 37.873 38.460 -0.879 0.000 0.969 37 Y HN -0.207 7.865 8.280 -0.346 0.000 0.488 38 F N -3.609 116.177 119.950 -0.272 0.000 2.069 38 F HA -0.411 3.826 4.527 -0.484 0.000 0.298 38 F C 2.345 178.005 175.800 -0.233 0.000 1.113 38 F CA 3.397 61.208 58.000 -0.316 0.000 1.214 38 F CB -0.830 38.075 39.000 -0.159 0.000 0.978 38 F HN -0.387 7.636 8.300 -0.461 0.000 0.474 39 T N 0.087 114.673 114.554 0.053 0.000 2.778 39 T HA -0.464 3.893 4.350 0.010 0.000 0.269 39 T C 2.131 176.803 174.700 -0.047 0.000 1.050 39 T CA 3.912 66.013 62.100 0.003 0.000 1.137 39 T CB -0.475 68.400 68.868 0.013 0.000 0.860 39 T HN 0.487 8.672 8.240 0.097 0.113 0.468 40 R N 0.841 121.284 120.500 -0.096 0.000 2.153 40 R HA -0.190 4.114 4.340 -0.061 0.000 0.218 40 R C 1.757 177.974 176.300 -0.139 0.000 1.072 40 R CA 2.608 58.646 56.100 -0.103 0.000 0.990 40 R CB -0.367 29.870 30.300 -0.106 0.000 0.889 40 R HN -0.040 7.943 8.270 -0.123 0.213 0.452 41 L N 0.323 121.412 121.223 -0.223 0.000 2.079 41 L HA -0.372 3.836 4.340 -0.220 0.000 0.210 41 L C 2.167 178.976 176.870 -0.102 0.000 1.081 41 L CA 3.296 58.011 54.840 -0.208 0.000 0.752 41 L CB -0.448 41.456 42.059 -0.258 0.000 0.896 41 L HN 0.075 8.020 8.230 -0.281 0.116 0.433 42 R N -3.518 116.938 120.500 -0.074 0.000 2.127 42 R HA -0.342 3.972 4.340 -0.044 0.000 0.238 42 R C 1.380 177.656 176.300 -0.041 0.000 1.134 42 R CA 2.659 58.731 56.100 -0.047 0.000 0.975 42 R CB -0.372 29.907 30.300 -0.036 0.000 0.865 42 R HN -0.671 7.539 8.270 -0.075 0.015 0.447 43 E N -3.539 116.634 120.200 -0.044 0.000 2.251 43 E HA 0.074 4.408 4.350 -0.026 0.000 0.194 43 E C 0.510 177.090 176.600 -0.034 0.000 0.964 43 E CA 0.678 57.059 56.400 -0.032 0.000 0.868 43 E CB 1.218 30.902 29.700 -0.027 0.000 0.828 43 E HN -0.649 7.544 8.360 -0.055 0.134 0.481 44 A N -0.615 122.177 122.820 -0.048 0.000 1.821 44 A HA -0.206 4.097 4.320 -0.029 0.000 0.215 44 A C 0.783 178.348 177.584 -0.032 0.000 1.216 44 A CA 2.121 54.133 52.037 -0.042 0.000 0.615 44 A CB 0.109 19.069 19.000 -0.067 0.000 0.862 44 A HN 0.442 8.369 8.150 -0.065 0.185 0.450 45 R N -3.138 117.339 120.500 -0.039 0.000 3.736 45 R HA -0.420 3.904 4.340 -0.026 0.000 0.347 45 R C 0.438 176.731 176.300 -0.013 0.000 0.518 45 R CA 1.673 57.758 56.100 -0.025 0.000 1.088 45 R CB -1.240 29.047 30.300 -0.022 0.000 0.808 45 R HN -0.378 7.858 8.270 -0.058 0.000 0.532 46 R N 0.000 120.494 120.500 -0.010 0.000 2.786 46 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 46 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 46 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 46 R HN 0.000 8.263 8.270 -0.012 0.000 0.535