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 2f5z_1_K DATA FIRST_RESID 130 DATA SEQUENCE RLSPAARNIL EKHSLDASQG TATGPRGIFT KEDALKLVQL KQT 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 130 R HA 0.000 nan 4.340 nan 0.000 0.208 130 R C 0.000 176.352 176.300 0.087 0.000 0.893 130 R CA 0.000 56.127 56.100 0.046 0.000 0.921 130 R CB 0.000 30.328 30.300 0.046 0.000 0.687 131 L N 2.083 123.344 121.223 0.062 0.000 2.395 131 L HA 0.401 4.741 4.340 0.000 0.000 0.269 131 L C 1.031 177.965 176.870 0.107 0.000 1.133 131 L CA -0.363 54.547 54.840 0.117 0.000 0.812 131 L CB 1.402 43.486 42.059 0.043 0.000 1.125 131 L HN 0.625 nan 8.230 nan 0.000 0.452 132 S N 3.009 118.791 115.700 0.137 0.000 2.610 132 S HA 0.486 4.956 4.470 0.000 0.000 0.273 132 S C -2.365 172.278 174.600 0.072 0.000 1.274 132 S CA -1.339 56.912 58.200 0.085 0.000 1.023 132 S CB 1.156 64.399 63.200 0.071 0.000 0.962 132 S HN 0.380 nan 8.310 nan 0.000 0.523 133 P HA 0.238 nan 4.420 nan 0.000 0.270 133 P C 0.865 178.193 177.300 0.047 0.000 1.227 133 P CA 1.068 64.192 63.100 0.040 0.000 0.788 133 P CB 0.465 32.181 31.700 0.028 0.000 0.926 134 A N 1.032 123.879 122.820 0.044 0.000 2.624 134 A HA -0.319 4.001 4.320 0.000 0.000 0.235 134 A C 1.937 179.566 177.584 0.075 0.000 0.588 134 A CA 2.058 54.124 52.037 0.049 0.000 1.172 134 A CB -2.768 16.256 19.000 0.040 0.000 1.370 134 A HN 0.647 nan 8.150 nan 0.000 0.695 135 A N -0.933 121.946 122.820 0.099 0.000 1.929 135 A HA 0.039 4.359 4.320 0.000 0.000 0.216 135 A C 2.027 179.703 177.584 0.153 0.000 1.176 135 A CA 2.191 54.328 52.037 0.167 0.000 0.628 135 A CB -0.458 18.690 19.000 0.248 0.000 0.816 135 A HN 0.791 nan 8.150 nan 0.000 0.444 136 R N -0.130 120.429 120.500 0.098 0.000 2.092 136 R HA -0.124 4.217 4.340 0.000 0.000 0.231 136 R C 2.185 178.511 176.300 0.043 0.000 1.119 136 R CA 1.413 57.544 56.100 0.051 0.000 0.970 136 R CB -0.302 30.017 30.300 0.032 0.000 0.864 136 R HN 0.639 nan 8.270 nan 0.000 0.440 137 N N 0.972 119.700 118.700 0.047 0.000 2.142 137 N HA -0.146 4.594 4.740 0.000 0.000 0.186 137 N C 1.828 177.365 175.510 0.045 0.000 1.023 137 N CA 1.379 54.449 53.050 0.033 0.000 0.852 137 N CB -0.032 38.471 38.487 0.028 0.000 0.998 137 N HN 0.264 nan 8.380 nan 0.000 0.424 138 I N 0.581 121.200 120.570 0.082 0.000 2.252 138 I HA -0.243 3.927 4.170 0.000 0.000 0.245 138 I C 2.003 178.219 176.117 0.166 0.000 1.102 138 I CA 0.544 61.924 61.300 0.132 0.000 1.385 138 I CB -0.132 37.960 38.000 0.153 0.000 1.064 138 I HN 0.101 nan 8.210 nan 0.000 0.414 139 L N 0.537 121.838 121.223 0.129 0.000 2.083 139 L HA -0.201 4.139 4.340 0.000 0.000 0.209 139 L C 2.489 179.397 176.870 0.064 0.000 1.083 139 L CA 1.719 56.620 54.840 0.102 0.000 0.752 139 L CB -0.868 41.214 42.059 0.038 0.000 0.899 139 L HN 0.269 nan 8.230 nan 0.000 0.433 140 E N -0.021 120.198 120.200 0.032 0.000 2.072 140 E HA -0.252 4.098 4.350 0.000 0.000 0.191 140 E C 2.313 178.902 176.600 -0.017 0.000 0.985 140 E CA 1.591 57.994 56.400 0.004 0.000 0.801 140 E CB 0.129 29.826 29.700 -0.005 0.000 0.750 140 E HN 0.435 nan 8.360 nan 0.000 0.452 141 K N 0.409 120.779 120.400 -0.049 0.000 2.152 141 K HA -0.177 4.143 4.320 0.000 0.000 0.206 141 K C 1.323 177.766 176.600 -0.262 0.000 1.048 141 K CA 2.061 58.246 56.287 -0.170 0.000 0.933 141 K CB -0.943 31.409 32.500 -0.246 0.000 0.721 141 K HN 0.420 nan 8.250 nan 0.000 0.447 142 H N -0.439 118.639 119.070 0.013 0.000 2.487 142 H HA 0.315 4.871 4.556 0.000 0.000 0.290 142 H C 0.072 175.405 175.328 0.008 0.000 1.081 142 H CA 0.155 56.211 56.048 0.013 0.000 1.116 142 H CB 0.379 30.153 29.762 0.020 0.000 1.560 142 H HN 0.330 nan 8.280 nan 0.000 0.548 143 S N 1.175 116.919 115.700 0.074 0.000 3.477 143 S HA -0.190 4.280 4.470 0.000 0.000 0.371 143 S C -0.009 174.619 174.600 0.045 0.000 0.965 143 S CA 0.336 58.562 58.200 0.043 0.000 1.239 143 S CB -1.366 61.852 63.200 0.030 0.000 0.918 143 S HN 0.404 nan 8.310 nan 0.000 0.498 144 L N 0.729 121.983 121.223 0.051 0.000 2.334 144 L HA 0.585 4.925 4.340 0.000 0.000 0.273 144 L C 0.144 177.004 176.870 -0.018 0.000 1.013 144 L CA -0.858 53.999 54.840 0.028 0.000 0.816 144 L CB 1.497 43.588 42.059 0.053 0.000 1.278 144 L HN 0.107 nan 8.230 nan 0.000 0.431 145 D N 1.071 121.448 120.400 -0.038 0.000 2.373 145 D HA 0.368 5.008 4.640 0.000 0.000 0.227 145 D C 0.796 177.010 176.300 -0.143 0.000 1.091 145 D CA -0.269 53.681 54.000 -0.084 0.000 0.840 145 D CB 1.992 42.758 40.800 -0.058 0.000 1.060 145 D HN 0.576 nan 8.370 nan 0.000 0.502 146 A N 2.930 125.572 122.820 -0.297 0.000 2.093 146 A HA -0.209 4.111 4.320 0.000 0.000 0.222 146 A C 2.115 179.502 177.584 -0.329 0.000 1.162 146 A CA 1.779 53.450 52.037 -0.609 0.000 0.655 146 A CB -0.472 17.882 19.000 -1.077 0.000 0.805 146 A HN 0.574 nan 8.150 nan 0.000 0.461 147 S N -1.195 114.399 115.700 -0.177 0.000 2.400 147 S HA -0.149 4.321 4.470 0.000 0.000 0.232 147 S C 2.443 177.030 174.600 -0.022 0.000 1.025 147 S CA 1.673 59.826 58.200 -0.078 0.000 0.993 147 S CB -0.610 62.556 63.200 -0.056 0.000 0.808 147 S HN 0.954 nan 8.310 nan 0.000 0.478 148 Q N 1.106 120.895 119.800 -0.019 0.000 2.234 148 Q HA 0.146 4.486 4.340 0.000 0.000 0.206 148 Q C 1.372 177.412 176.000 0.067 0.000 0.980 148 Q CA 1.527 57.343 55.803 0.020 0.000 0.869 148 Q CB -1.070 27.678 28.738 0.018 0.000 0.912 148 Q HN 0.678 nan 8.270 nan 0.000 0.436 149 G N -0.817 108.062 108.800 0.131 0.000 2.890 149 G HA2 0.545 4.505 3.960 0.000 0.000 0.189 149 G HA3 0.545 4.505 3.960 0.000 0.000 0.189 149 G C -0.122 174.918 174.900 0.233 0.000 1.342 149 G CA 0.334 45.567 45.100 0.221 0.000 1.026 149 G HN 0.897 nan 8.290 nan 0.000 0.579 150 T N -3.191 111.513 114.554 0.248 0.000 2.971 150 T HA 0.639 4.989 4.350 0.000 0.000 0.304 150 T C -0.357 174.418 174.700 0.124 0.000 1.038 150 T CA -0.103 62.101 62.100 0.173 0.000 1.007 150 T CB 1.503 70.415 68.868 0.074 0.000 1.055 150 T HN 1.188 nan 8.240 nan 0.000 0.451 151 A N 2.562 125.494 122.820 0.187 0.000 2.444 151 A HA 0.531 4.851 4.320 0.000 0.000 0.273 151 A C 0.646 178.216 177.584 -0.024 0.000 1.136 151 A CA -0.347 51.742 52.037 0.085 0.000 0.799 151 A CB -0.411 18.707 19.000 0.197 0.000 1.081 151 A HN 0.855 nan 8.150 nan 0.000 0.509 152 T N 2.612 117.095 114.554 -0.119 0.000 3.390 152 T HA 0.572 4.922 4.350 0.000 0.000 0.315 152 T C 0.285 174.935 174.700 -0.084 0.000 1.799 152 T CA 0.289 62.336 62.100 -0.088 0.000 1.553 152 T CB 0.304 69.109 68.868 -0.105 0.000 1.002 152 T HN 1.104 nan 8.240 nan 0.000 0.715 153 G N 1.830 110.601 108.800 -0.048 0.000 2.677 153 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 153 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 153 G C -3.176 171.718 174.900 -0.010 0.000 1.435 153 G CA -1.468 43.611 45.100 -0.034 0.000 0.826 153 G HN 0.045 nan 8.290 nan 0.000 0.491 154 P HA 0.070 nan 4.420 nan 0.000 0.263 154 P C 0.367 177.672 177.300 0.008 0.000 1.168 154 P CA 0.203 63.303 63.100 0.000 0.000 0.759 154 P CB 0.220 31.920 31.700 -0.000 0.000 0.782 155 R N 1.975 122.480 120.500 0.009 0.000 3.109 155 R HA -0.226 4.114 4.340 0.000 0.000 0.241 155 R C 0.693 177.006 176.300 0.021 0.000 0.882 155 R CA 0.561 56.669 56.100 0.013 0.000 0.604 155 R CB -2.884 27.423 30.300 0.012 0.000 1.040 155 R HN 0.838 nan 8.270 nan 0.000 0.480 156 G N -0.023 108.792 108.800 0.024 0.000 2.246 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 156 G C 0.116 175.051 174.900 0.058 0.000 1.055 156 G CA 0.173 45.296 45.100 0.039 0.000 0.851 156 G HN 0.520 nan 8.290 nan 0.000 0.500 157 I N -0.242 120.360 120.570 0.054 0.000 2.437 157 I HA 0.467 4.637 4.170 0.000 0.000 0.298 157 I C 0.196 176.378 176.117 0.108 0.000 0.984 157 I CA -1.498 59.848 61.300 0.078 0.000 1.214 157 I CB 1.379 39.407 38.000 0.047 0.000 1.365 157 I HN 0.105 nan 8.210 nan 0.000 0.469 158 F N 5.996 125.948 119.950 0.004 0.000 2.334 158 F HA 0.238 4.765 4.527 0.000 0.000 0.365 158 F C 1.064 176.867 175.800 0.005 0.000 1.124 158 F CA -0.482 57.520 58.000 0.004 0.000 1.166 158 F CB 0.436 39.439 39.000 0.005 0.000 1.355 158 F HN 0.612 nan 8.300 nan 0.000 0.532 159 T N 1.175 115.628 114.554 -0.167 0.000 2.726 159 T HA 0.100 4.450 4.350 0.000 0.000 0.294 159 T C 1.426 176.058 174.700 -0.114 0.000 1.013 159 T CA -0.483 61.555 62.100 -0.102 0.000 0.996 159 T CB 1.045 69.847 68.868 -0.111 0.000 1.016 159 T HN 0.735 nan 8.240 nan 0.000 0.529 160 K N 0.040 120.415 120.400 -0.041 0.000 2.280 160 K HA -0.125 4.195 4.320 0.000 0.000 0.202 160 K C 2.022 178.588 176.600 -0.058 0.000 1.047 160 K CA 1.360 57.639 56.287 -0.013 0.000 0.942 160 K CB -0.068 32.434 32.500 0.003 0.000 0.739 160 K HN 0.732 nan 8.250 nan 0.000 0.457 161 E N 0.462 120.598 120.200 -0.108 0.000 2.076 161 E HA -0.140 4.210 4.350 0.000 0.000 0.190 161 E C 1.540 178.025 176.600 -0.192 0.000 0.979 161 E CA 1.062 57.391 56.400 -0.118 0.000 0.807 161 E CB 0.023 29.659 29.700 -0.108 0.000 0.761 161 E HN 0.359 nan 8.360 nan 0.000 0.454 162 D N 1.146 121.321 120.400 -0.374 0.000 2.104 162 D HA -0.154 4.486 4.640 0.000 0.000 0.194 162 D C 1.931 177.972 176.300 -0.432 0.000 0.994 162 D CA 1.391 55.000 54.000 -0.651 0.000 0.830 162 D CB -0.412 39.473 40.800 -1.525 0.000 0.959 162 D HN 0.138 nan 8.370 nan 0.000 0.452 163 A N 0.826 123.512 122.820 -0.224 0.000 1.892 163 A HA -0.165 4.155 4.320 0.000 0.000 0.218 163 A C 2.399 180.039 177.584 0.093 0.000 1.188 163 A CA 1.193 53.372 52.037 0.236 0.000 0.631 163 A CB -0.916 18.242 19.000 0.263 0.000 0.822 163 A HN 0.236 nan 8.150 nan 0.000 0.447 164 L N -0.115 121.113 121.223 0.008 0.000 2.201 164 L HA -0.183 4.157 4.340 0.000 0.000 0.212 164 L C 2.605 179.456 176.870 -0.032 0.000 1.105 164 L CA 1.662 56.494 54.840 -0.013 0.000 0.775 164 L CB -0.423 41.625 42.059 -0.018 0.000 0.913 164 L HN 0.630 nan 8.230 nan 0.000 0.440 165 K N 0.463 120.837 120.400 -0.043 0.000 2.283 165 K HA -0.133 4.187 4.320 0.000 0.000 0.202 165 K C 1.865 178.460 176.600 -0.008 0.000 1.048 165 K CA 1.204 57.468 56.287 -0.038 0.000 0.948 165 K CB -0.080 32.382 32.500 -0.063 0.000 0.742 165 K HN 0.332 nan 8.250 nan 0.000 0.458 166 L N 1.098 122.338 121.223 0.029 0.000 2.249 166 L HA -0.035 4.305 4.340 0.000 0.000 0.207 166 L C 2.262 179.129 176.870 -0.004 0.000 1.090 166 L CA 0.241 55.113 54.840 0.052 0.000 0.802 166 L CB 0.042 42.186 42.059 0.142 0.000 0.947 166 L HN -0.006 nan 8.230 nan 0.000 0.453 167 V N -0.150 119.735 119.914 -0.049 0.000 2.667 167 V HA -0.250 3.870 4.120 0.000 0.000 0.252 167 V C 2.800 178.813 176.094 -0.134 0.000 1.065 167 V CA 2.002 64.201 62.300 -0.169 0.000 1.083 167 V CB -0.904 30.721 31.823 -0.329 0.000 0.692 167 V HN 0.607 nan 8.190 nan 0.000 0.468 168 Q N -0.089 119.664 119.800 -0.079 0.000 2.084 168 Q HA 0.220 4.560 4.340 0.000 0.000 0.194 168 Q C 1.958 177.936 176.000 -0.036 0.000 0.969 168 Q CA 1.419 57.188 55.803 -0.056 0.000 0.829 168 Q CB -0.978 27.735 28.738 -0.042 0.000 0.904 168 Q HN 0.792 nan 8.270 nan 0.000 0.464 169 L N 0.419 121.627 121.223 -0.024 0.000 2.994 169 L HA 0.653 4.993 4.340 0.000 0.000 0.256 169 L C 1.585 178.451 176.870 -0.008 0.000 1.315 169 L CA 1.800 56.633 54.840 -0.011 0.000 1.143 169 L CB -2.174 nan 42.059 nan 0.000 1.530 169 L HN 0.854 nan 8.230 nan 0.000 0.422 170 K N -2.131 118.259 120.400 -0.017 0.000 3.164 170 K HA 0.441 4.761 4.320 0.000 0.000 0.214 170 K C 1.862 178.451 176.600 -0.018 0.000 1.957 170 K CA 1.118 57.397 56.287 -0.013 0.000 1.446 170 K CB -0.328 32.164 32.500 -0.014 0.000 2.272 170 K HN 1.185 nan 8.250 nan 0.000 0.592 171 Q N 1.565 121.344 119.800 -0.035 0.000 2.415 171 Q HA 0.440 4.780 4.340 0.000 0.000 0.206 171 Q C 1.580 177.566 176.000 -0.023 0.000 0.946 171 Q CA 1.298 57.083 55.803 -0.030 0.000 0.951 171 Q CB -1.524 27.183 28.738 -0.052 0.000 1.026 171 Q HN 1.088 nan 8.270 nan 0.000 0.510 172 T N 0.000 114.541 114.554 -0.022 0.000 3.816 172 T HA 0.000 4.350 4.350 0.000 0.000 0.228 172 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 172 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 172 T HN 0.000 nan 8.240 nan 0.000 0.658