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 2q9i_1_D DATA FIRST_RESID 135 DATA SEQUENCE LLQKNVRAQL VDMKRLEVDI DIKIRSCRGS CSRALAREVD LKDYEDQQKQ DATA SEQUENCE LEQV 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 135 L HA 0.000 nan 4.340 nan 0.000 0.249 135 L C 0.000 176.871 176.870 0.002 0.000 1.165 135 L CA 0.000 54.841 54.840 0.002 0.000 0.813 135 L CB 0.000 42.060 42.059 0.001 0.000 0.961 136 L N 1.300 122.524 121.223 0.001 0.000 1.973 136 L HA -0.172 4.168 4.340 0.000 0.000 0.208 136 L C 2.256 179.127 176.870 0.002 0.000 1.073 136 L CA 2.498 57.339 54.840 0.001 0.000 0.746 136 L CB -1.234 40.825 42.059 0.001 0.000 0.891 136 L HN 0.749 nan 8.230 nan 0.000 0.433 137 Q N 0.733 120.534 119.800 0.001 0.000 2.250 137 Q HA -0.346 3.994 4.340 0.000 0.000 0.215 137 Q C 2.122 178.123 176.000 0.003 0.000 1.002 137 Q CA 2.869 58.672 55.803 0.001 0.000 0.910 137 Q CB -0.385 28.354 28.738 0.000 0.000 0.939 137 Q HN 0.606 nan 8.270 nan 0.000 0.416 138 K N -0.352 120.050 120.400 0.003 0.000 2.360 138 K HA -0.122 4.198 4.320 0.000 0.000 0.201 138 K C 1.627 178.231 176.600 0.007 0.000 1.046 138 K CA 1.103 57.393 56.287 0.005 0.000 0.945 138 K CB 0.056 32.559 32.500 0.004 0.000 0.750 138 K HN 0.266 nan 8.250 nan 0.000 0.464 139 N N 0.363 119.067 118.700 0.006 0.000 2.106 139 N HA -0.126 4.614 4.740 0.000 0.000 0.188 139 N C 1.744 177.261 175.510 0.010 0.000 1.029 139 N CA 1.337 54.392 53.050 0.008 0.000 0.848 139 N CB -0.195 38.296 38.487 0.006 0.000 1.007 139 N HN -0.003 nan 8.380 nan 0.000 0.423 140 V N 1.954 121.873 119.914 0.009 0.000 2.469 140 V HA -0.226 3.894 4.120 0.000 0.000 0.251 140 V C 2.520 178.623 176.094 0.016 0.000 1.064 140 V CA 1.536 63.842 62.300 0.010 0.000 1.066 140 V CB -0.595 31.230 31.823 0.003 0.000 0.667 140 V HN 0.311 nan 8.190 nan 0.000 0.461 141 R N 1.268 121.777 120.500 0.014 0.000 2.082 141 R HA -0.175 4.165 4.340 0.000 0.000 0.234 141 R C 2.221 178.535 176.300 0.023 0.000 1.136 141 R CA 2.175 58.286 56.100 0.018 0.000 0.935 141 R CB -0.668 29.640 30.300 0.013 0.000 0.842 141 R HN 0.404 nan 8.270 nan 0.000 0.430 142 A N 0.447 123.278 122.820 0.019 0.000 2.014 142 A HA -0.130 4.190 4.320 0.000 0.000 0.218 142 A C 2.139 179.738 177.584 0.025 0.000 1.163 142 A CA 1.173 53.222 52.037 0.019 0.000 0.652 142 A CB -0.506 18.502 19.000 0.014 0.000 0.808 142 A HN 0.593 nan 8.150 nan 0.000 0.449 143 Q N -0.055 119.761 119.800 0.026 0.000 2.083 143 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 143 Q C 2.046 178.077 176.000 0.051 0.000 0.969 143 Q CA 1.620 57.441 55.803 0.031 0.000 0.838 143 Q CB -0.274 28.479 28.738 0.025 0.000 0.900 143 Q HN 0.680 nan 8.270 nan 0.000 0.436 144 L N 0.347 121.605 121.223 0.058 0.000 2.083 144 L HA -0.106 4.234 4.340 0.000 0.000 0.209 144 L C 2.287 179.237 176.870 0.133 0.000 1.083 144 L CA 1.025 55.925 54.840 0.099 0.000 0.752 144 L CB -0.274 41.830 42.059 0.074 0.000 0.899 144 L HN 0.105 nan 8.230 nan 0.000 0.433 145 V N -0.219 119.743 119.914 0.080 0.000 2.970 145 V HA -0.201 3.919 4.120 0.000 0.000 0.260 145 V C 2.065 178.178 176.094 0.031 0.000 1.100 145 V CA 1.885 64.219 62.300 0.057 0.000 1.122 145 V CB -0.452 31.391 31.823 0.033 0.000 0.721 145 V HN 0.626 nan 8.190 nan 0.000 0.483 146 D N -0.295 120.129 120.400 0.039 0.000 2.091 146 D HA -0.177 4.463 4.640 0.000 0.000 0.199 146 D C 2.047 178.361 176.300 0.023 0.000 0.980 146 D CA 1.729 55.742 54.000 0.023 0.000 0.831 146 D CB 0.061 40.877 40.800 0.027 0.000 0.987 146 D HN 0.463 nan 8.370 nan 0.000 0.460 147 M N 0.820 120.462 119.600 0.069 0.000 2.279 147 M HA -0.110 4.370 4.480 0.000 0.000 0.264 147 M C 1.960 178.254 176.300 -0.010 0.000 1.062 147 M CA 1.332 56.692 55.300 0.101 0.000 1.099 147 M CB -0.050 32.688 32.600 0.229 0.000 1.394 147 M HN -0.147 nan 8.290 nan 0.000 0.426 148 K N -0.349 120.004 120.400 -0.078 0.000 2.025 148 K HA -0.139 4.181 4.320 0.000 0.000 0.207 148 K C 2.062 178.510 176.600 -0.254 0.000 1.049 148 K CA 1.430 57.483 56.287 -0.390 0.000 0.933 148 K CB -0.048 32.344 32.500 -0.180 0.000 0.714 148 K HN 0.345 nan 8.250 nan 0.000 0.438 149 R N 0.483 120.911 120.500 -0.119 0.000 2.115 149 R HA -0.067 4.273 4.340 0.000 0.000 0.230 149 R C 2.421 178.675 176.300 -0.076 0.000 1.111 149 R CA 0.979 57.028 56.100 -0.084 0.000 0.976 149 R CB -0.198 30.075 30.300 -0.044 0.000 0.870 149 R HN 0.272 nan 8.270 nan 0.000 0.445 150 L N 0.730 121.915 121.223 -0.065 0.000 2.072 150 L HA -0.111 4.229 4.340 0.000 0.000 0.205 150 L C 2.289 179.126 176.870 -0.055 0.000 1.079 150 L CA 1.437 56.252 54.840 -0.041 0.000 0.752 150 L CB -0.094 41.958 42.059 -0.011 0.000 0.906 150 L HN 0.145 nan 8.230 nan 0.000 0.436 151 E N -0.889 119.252 120.200 -0.098 0.000 2.150 151 E HA -0.189 4.161 4.350 0.000 0.000 0.193 151 E C 2.062 178.604 176.600 -0.097 0.000 0.985 151 E CA 1.260 57.604 56.400 -0.094 0.000 0.814 151 E CB 0.147 29.753 29.700 -0.157 0.000 0.752 151 E HN 0.388 nan 8.360 nan 0.000 0.466 152 V N 1.070 120.909 119.914 -0.126 0.000 2.244 152 V HA -0.262 3.858 4.120 0.000 0.000 0.244 152 V C 2.088 178.147 176.094 -0.057 0.000 1.042 152 V CA 2.208 64.452 62.300 -0.093 0.000 1.006 152 V CB -0.664 31.100 31.823 -0.099 0.000 0.641 152 V HN 0.427 nan 8.190 nan 0.000 0.446 153 D N 0.087 120.456 120.400 -0.051 0.000 2.160 153 D HA -0.258 4.382 4.640 0.000 0.000 0.189 153 D C 1.927 178.211 176.300 -0.026 0.000 1.003 153 D CA 2.470 56.450 54.000 -0.034 0.000 0.846 153 D CB -0.263 40.520 40.800 -0.029 0.000 0.949 153 D HN 0.439 nan 8.370 nan 0.000 0.446 154 I N -0.039 120.515 120.570 -0.026 0.000 2.118 154 I HA -0.277 3.893 4.170 0.000 0.000 0.241 154 I C 2.240 178.347 176.117 -0.017 0.000 1.070 154 I CA 1.739 63.029 61.300 -0.017 0.000 1.327 154 I CB -0.622 37.370 38.000 -0.012 0.000 1.034 154 I HN 0.204 nan 8.210 nan 0.000 0.405 155 D N 1.390 121.776 120.400 -0.023 0.000 2.127 155 D HA -0.234 4.406 4.640 0.000 0.000 0.190 155 D C 2.130 178.420 176.300 -0.017 0.000 1.000 155 D CA 1.871 55.858 54.000 -0.020 0.000 0.839 155 D CB -0.122 40.661 40.800 -0.029 0.000 0.955 155 D HN 0.304 nan 8.370 nan 0.000 0.446 156 I N -0.131 120.426 120.570 -0.021 0.000 2.163 156 I HA -0.254 3.916 4.170 0.000 0.000 0.243 156 I C 2.433 178.543 176.117 -0.013 0.000 1.085 156 I CA 1.218 62.508 61.300 -0.017 0.000 1.347 156 I CB -0.269 37.720 38.000 -0.019 0.000 1.044 156 I HN 0.078 nan 8.210 nan 0.000 0.408 157 K N 0.526 120.918 120.400 -0.013 0.000 2.147 157 K HA -0.102 4.218 4.320 0.000 0.000 0.205 157 K C 2.024 178.620 176.600 -0.007 0.000 1.049 157 K CA 1.217 57.498 56.287 -0.009 0.000 0.936 157 K CB -0.036 32.458 32.500 -0.009 0.000 0.722 157 K HN 0.358 nan 8.250 nan 0.000 0.446 158 I N 0.265 120.831 120.570 -0.007 0.000 2.333 158 I HA -0.198 3.972 4.170 0.000 0.000 0.246 158 I C 2.538 178.652 176.117 -0.004 0.000 1.106 158 I CA 0.760 62.058 61.300 -0.005 0.000 1.411 158 I CB -0.137 37.861 38.000 -0.004 0.000 1.082 158 I HN 0.103 nan 8.210 nan 0.000 0.420 159 R N 0.904 121.401 120.500 -0.006 0.000 2.152 159 R HA -0.166 4.174 4.340 0.000 0.000 0.232 159 R C 2.379 178.677 176.300 -0.005 0.000 1.117 159 R CA 1.582 57.679 56.100 -0.005 0.000 0.981 159 R CB -0.103 30.193 30.300 -0.007 0.000 0.870 159 R HN 0.377 nan 8.270 nan 0.000 0.451 160 S N -1.252 114.445 115.700 -0.005 0.000 2.515 160 S HA -0.078 4.392 4.470 0.000 0.000 0.231 160 S C 1.747 176.345 174.600 -0.004 0.000 0.987 160 S CA 0.752 58.950 58.200 -0.005 0.000 0.936 160 S CB -0.212 62.984 63.200 -0.005 0.000 0.766 160 S HN 0.472 nan 8.310 nan 0.000 0.528 161 C N 1.295 120.593 119.300 -0.003 0.000 2.514 161 C HA 0.306 4.766 4.460 0.000 0.000 0.271 161 C C 2.668 177.657 174.990 -0.002 0.000 1.399 161 C CA -0.186 58.830 59.018 -0.002 0.000 1.765 161 C CB -1.355 26.384 27.740 -0.002 0.000 1.893 161 C HN 0.623 nan 8.230 nan 0.000 0.531 162 R N 0.999 121.498 120.500 -0.002 0.000 2.170 162 R HA -0.111 4.229 4.340 0.000 0.000 0.242 162 R C 2.330 178.629 176.300 -0.002 0.000 1.145 162 R CA 1.561 57.660 56.100 -0.002 0.000 0.984 162 R CB -0.515 29.784 30.300 -0.002 0.000 0.869 162 R HN 0.652 nan 8.270 nan 0.000 0.455 163 G N -0.456 108.343 108.800 -0.002 0.000 2.448 163 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 163 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 163 G C 1.225 176.124 174.900 -0.002 0.000 1.135 163 G CA 0.973 46.072 45.100 -0.002 0.000 0.784 163 G HN 0.460 nan 8.290 nan 0.000 0.543 164 S N -2.065 113.634 115.700 -0.001 0.000 2.649 164 S HA 0.267 4.737 4.470 0.000 0.000 0.246 164 S C 0.603 175.202 174.600 -0.001 0.000 1.057 164 S CA -0.406 57.794 58.200 -0.001 0.000 1.051 164 S CB 0.126 63.325 63.200 -0.001 0.000 1.018 164 S HN 0.220 nan 8.310 nan 0.000 0.569 165 C N 2.437 121.737 119.300 -0.001 0.000 2.407 165 C HA 0.723 5.183 4.460 0.000 0.000 0.366 165 C C 2.332 177.321 174.990 -0.000 0.000 1.213 165 C CA -0.019 58.999 59.018 -0.001 0.000 2.011 165 C CB 1.368 29.108 27.740 -0.000 0.000 2.306 165 C HN 0.566 nan 8.230 nan 0.000 0.527 166 S N 0.809 116.509 115.700 -0.000 0.000 2.400 166 S HA -0.203 4.267 4.470 0.000 0.000 0.234 166 S C 0.531 175.131 174.600 -0.000 0.000 1.049 166 S CA 1.705 59.905 58.200 0.000 0.000 1.039 166 S CB -0.364 62.836 63.200 0.000 0.000 0.856 166 S HN 0.945 nan 8.310 nan 0.000 0.465 167 R N -1.035 119.465 120.500 -0.000 0.000 2.829 167 R HA 0.685 5.025 4.340 0.000 0.000 0.284 167 R C -1.982 174.318 176.300 -0.000 0.000 1.006 167 R CA -0.658 55.442 56.100 -0.000 0.000 0.844 167 R CB 0.471 30.771 30.300 0.000 0.000 1.309 167 R HN 0.298 nan 8.270 nan 0.000 0.494 168 A N 1.063 123.883 122.820 -0.000 0.000 2.355 168 A HA 0.596 4.916 4.320 0.000 0.000 0.317 168 A C -0.941 176.644 177.584 0.000 0.000 1.094 168 A CA -0.811 51.226 52.037 -0.000 0.000 0.764 168 A CB 1.463 20.462 19.000 -0.001 0.000 1.230 168 A HN 0.639 nan 8.150 nan 0.000 0.448 169 L N 2.445 123.669 121.223 0.001 0.000 2.584 169 L HA 0.355 4.695 4.340 0.000 0.000 0.272 169 L C 0.818 177.689 176.870 0.002 0.000 1.195 169 L CA 0.685 55.526 54.840 0.002 0.000 0.920 169 L CB 0.268 42.328 42.059 0.003 0.000 1.173 169 L HN 0.821 nan 8.230 nan 0.000 0.489 170 A N 7.518 130.340 122.820 0.002 0.000 2.444 170 A HA 0.539 4.859 4.320 0.000 0.000 0.273 170 A C 0.207 177.793 177.584 0.004 0.000 1.136 170 A CA -0.239 51.799 52.037 0.003 0.000 0.799 170 A CB -0.219 18.782 19.000 0.003 0.000 1.081 170 A HN 0.866 nan 8.150 nan 0.000 0.509 171 R N 1.355 121.857 120.500 0.004 0.000 2.817 171 R HA 0.836 5.176 4.340 0.000 0.000 0.268 171 R C -1.212 175.092 176.300 0.006 0.000 1.027 171 R CA -0.877 55.227 56.100 0.006 0.000 0.928 171 R CB 1.246 31.550 30.300 0.007 0.000 1.228 171 R HN 0.463 nan 8.270 nan 0.000 0.469 172 E N 0.220 120.426 120.200 0.011 0.000 2.343 172 E HA 0.441 4.791 4.350 0.000 0.000 0.270 172 E C -1.690 174.921 176.600 0.018 0.000 0.895 172 E CA -0.983 55.424 56.400 0.012 0.000 0.767 172 E CB 2.792 32.501 29.700 0.016 0.000 1.248 172 E HN 0.380 nan 8.360 nan 0.000 0.440 173 V N 2.980 122.902 119.914 0.014 0.000 2.350 173 V HA 0.192 4.312 4.120 0.000 0.000 0.285 173 V C -0.623 175.496 176.094 0.043 0.000 1.014 173 V CA -0.759 61.550 62.300 0.015 0.000 0.831 173 V CB 1.464 33.267 31.823 -0.032 0.000 1.000 173 V HN 0.673 nan 8.190 nan 0.000 0.433 174 D N 4.681 125.143 120.400 0.102 0.000 2.608 174 D HA 0.126 4.766 4.640 0.000 0.000 0.224 174 D C 1.430 177.864 176.300 0.224 0.000 1.123 174 D CA -0.120 53.960 54.000 0.133 0.000 1.030 174 D CB 0.420 41.297 40.800 0.129 0.000 1.093 174 D HN 0.594 nan 8.370 nan 0.000 0.497 175 L N 0.215 121.505 121.223 0.113 0.000 2.141 175 L HA -0.034 4.306 4.340 0.000 0.000 0.209 175 L C 2.057 179.014 176.870 0.145 0.000 1.094 175 L CA 0.757 55.648 54.840 0.086 0.000 0.763 175 L CB -0.572 41.484 42.059 -0.005 0.000 0.908 175 L HN 0.046 nan 8.230 nan 0.000 0.437 176 K N 1.590 122.053 120.400 0.105 0.000 2.002 176 K HA -0.262 4.058 4.320 0.000 0.000 0.209 176 K C 1.755 178.408 176.600 0.089 0.000 1.048 176 K CA 2.243 58.577 56.287 0.078 0.000 0.930 176 K CB -0.682 31.848 32.500 0.050 0.000 0.714 176 K HN 0.390 nan 8.250 nan 0.000 0.438 177 D N -1.138 119.317 120.400 0.092 0.000 2.182 177 D HA -0.190 4.450 4.640 0.000 0.000 0.201 177 D C 1.537 177.837 176.300 -0.000 0.000 0.986 177 D CA 1.232 55.250 54.000 0.030 0.000 0.847 177 D CB -0.135 40.664 40.800 -0.002 0.000 0.942 177 D HN 0.361 nan 8.370 nan 0.000 0.467 178 Y N 0.933 121.233 120.300 -0.000 0.000 2.163 178 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 178 Y C 2.418 178.318 175.900 -0.000 0.000 1.136 178 Y CA 1.487 59.587 58.100 -0.000 0.000 1.147 178 Y CB -0.284 38.176 38.460 -0.000 0.000 0.987 178 Y HN 0.071 nan 8.280 nan 0.000 0.509 179 E N -0.004 120.293 120.200 0.161 0.000 2.038 179 E HA -0.232 4.118 4.350 0.000 0.000 0.195 179 E C 1.707 178.335 176.600 0.046 0.000 1.000 179 E CA 1.488 57.940 56.400 0.086 0.000 0.803 179 E CB -0.241 29.498 29.700 0.064 0.000 0.750 179 E HN 0.432 nan 8.360 nan 0.000 0.448 180 D N 1.035 121.454 120.400 0.032 0.000 2.156 180 D HA -0.211 4.429 4.640 0.000 0.000 0.190 180 D C 1.958 178.256 176.300 -0.004 0.000 0.998 180 D CA 1.287 55.292 54.000 0.009 0.000 0.842 180 D CB -0.532 40.268 40.800 -0.000 0.000 0.974 180 D HN 0.201 nan 8.370 nan 0.000 0.447 181 Q N -0.090 119.694 119.800 -0.027 0.000 2.376 181 Q HA -0.184 4.156 4.340 0.000 0.000 0.211 181 Q C 1.251 177.239 176.000 -0.020 0.000 0.986 181 Q CA 0.924 56.699 55.803 -0.047 0.000 0.886 181 Q CB -0.224 28.446 28.738 -0.113 0.000 0.927 181 Q HN 0.594 nan 8.270 nan 0.000 0.457 182 Q N -0.814 118.991 119.800 0.008 0.000 2.237 182 Q HA 0.175 4.515 4.340 0.000 0.000 0.252 182 Q C 0.404 176.414 176.000 0.016 0.000 0.877 182 Q CA -0.082 55.733 55.803 0.021 0.000 1.011 182 Q CB 0.588 29.355 28.738 0.049 0.000 1.118 182 Q HN 0.116 nan 8.270 nan 0.000 0.458 183 K N -0.052 120.353 120.400 0.007 0.000 2.410 183 K HA 0.065 4.385 4.320 0.000 0.000 0.204 183 K C 1.553 178.154 176.600 0.001 0.000 1.268 183 K CA 0.273 56.563 56.287 0.006 0.000 0.896 183 K CB 0.472 32.975 32.500 0.005 0.000 1.401 183 K HN 0.015 nan 8.250 nan 0.000 0.479 184 Q N 1.268 121.065 119.800 -0.004 0.000 2.096 184 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 184 Q C 1.067 177.065 176.000 -0.004 0.000 0.982 184 Q CA 1.155 56.955 55.803 -0.006 0.000 0.850 184 Q CB -0.009 28.722 28.738 -0.011 0.000 0.901 184 Q HN 0.105 nan 8.270 nan 0.000 0.422 185 L N 0.920 122.141 121.223 -0.003 0.000 2.955 185 L HA 0.047 4.387 4.340 0.000 0.000 0.238 185 L C 0.864 177.737 176.870 0.004 0.000 1.359 185 L CA 0.270 55.109 54.840 -0.001 0.000 1.214 185 L CB 0.086 42.144 42.059 -0.001 0.000 1.600 185 L HN 0.214 nan 8.230 nan 0.000 0.442 186 E N -1.460 118.742 120.200 0.003 0.000 2.476 186 E HA -0.094 4.256 4.350 0.000 0.000 0.267 186 E C 1.177 177.779 176.600 0.004 0.000 1.111 186 E CA 0.207 56.610 56.400 0.005 0.000 1.903 186 E CB -0.171 29.534 29.700 0.008 0.000 3.037 186 E HN 0.441 nan 8.360 nan 0.000 1.041 187 Q N 0.913 120.715 119.800 0.003 0.000 2.376 187 Q HA -0.038 4.302 4.340 0.000 0.000 0.211 187 Q C 0.940 176.940 176.000 0.001 0.000 0.986 187 Q CA 1.189 56.993 55.803 0.002 0.000 0.886 187 Q CB 0.222 28.961 28.738 0.001 0.000 0.927 187 Q HN 0.051 nan 8.270 nan 0.000 0.457 188 V N 0.000 119.914 119.914 0.000 0.000 2.409 188 V HA 0.000 4.120 4.120 0.000 0.000 0.244 188 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 188 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556