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 1zy8_1_K DATA FIRST_RESID 130 DATA SEQUENCE RLSPAARNIL EKHSLDASQG TATGPRGIFT KEDALKLVQL KQTG 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 0.000 176.366 176.300 0.110 0.000 0.893 130 R CA 0.000 56.139 56.100 0.065 0.000 0.921 130 R CB 0.000 30.325 30.300 0.041 0.000 0.687 131 L N 2.406 123.688 121.223 0.098 0.000 2.482 131 L HA 0.358 4.698 4.340 -0.000 0.000 0.269 131 L C -0.430 176.497 176.870 0.095 0.000 0.967 131 L CA -0.357 54.566 54.840 0.139 0.000 0.851 131 L CB 1.868 43.991 42.059 0.106 0.000 1.242 131 L HN 0.236 nan 8.230 nan 0.000 0.404 132 S N 4.018 119.771 115.700 0.089 0.000 2.552 132 S HA 0.191 4.661 4.470 -0.000 0.000 0.289 132 S C -1.663 172.968 174.600 0.053 0.000 1.304 132 S CA -0.674 57.557 58.200 0.052 0.000 1.063 132 S CB 0.381 63.600 63.200 0.030 0.000 0.848 132 S HN 0.517 nan 8.310 nan 0.000 0.499 133 P HA -0.314 nan 4.420 nan 0.000 0.219 133 P C 1.650 178.971 177.300 0.035 0.000 1.159 133 P CA 2.640 65.758 63.100 0.030 0.000 0.944 133 P CB -0.417 31.294 31.700 0.019 0.000 0.792 134 A N -0.668 122.171 122.820 0.031 0.000 1.933 134 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 134 A C 2.381 179.999 177.584 0.056 0.000 1.175 134 A CA 2.473 54.530 52.037 0.033 0.000 0.628 134 A CB -1.557 17.457 19.000 0.023 0.000 0.814 134 A HN 0.245 nan 8.150 nan 0.000 0.444 135 A N 1.002 123.868 122.820 0.077 0.000 1.851 135 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 135 A C 2.285 179.961 177.584 0.153 0.000 1.195 135 A CA 2.247 54.370 52.037 0.143 0.000 0.622 135 A CB -0.689 18.437 19.000 0.210 0.000 0.831 135 A HN 0.739 nan 8.150 nan 0.000 0.444 136 R N 0.420 120.989 120.500 0.116 0.000 2.082 136 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 136 R C 2.015 178.343 176.300 0.046 0.000 1.136 136 R CA 2.201 58.344 56.100 0.072 0.000 0.935 136 R CB -1.222 29.107 30.300 0.047 0.000 0.842 136 R HN 0.639 nan 8.270 nan 0.000 0.430 137 N N 1.510 120.229 118.700 0.032 0.000 2.049 137 N HA -0.242 4.498 4.740 -0.000 0.000 0.198 137 N C 2.147 177.659 175.510 0.003 0.000 1.030 137 N CA 2.807 55.864 53.050 0.010 0.000 0.870 137 N CB -0.340 38.150 38.487 0.006 0.000 1.045 137 N HN 0.587 nan 8.380 nan 0.000 0.434 138 I N -1.995 118.590 120.570 0.026 0.000 2.676 138 I HA -0.044 4.126 4.170 -0.000 0.000 0.259 138 I C 1.706 177.866 176.117 0.072 0.000 1.194 138 I CA 0.557 61.869 61.300 0.020 0.000 1.473 138 I CB -0.347 37.688 38.000 0.059 0.000 1.096 138 I HN 0.130 nan 8.210 nan 0.000 0.443 139 L N 1.457 122.739 121.223 0.100 0.000 1.970 139 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 139 L C 2.834 179.735 176.870 0.052 0.000 1.071 139 L CA 2.233 57.133 54.840 0.099 0.000 0.751 139 L CB -0.932 41.161 42.059 0.057 0.000 0.889 139 L HN 0.349 nan 8.230 nan 0.000 0.432 140 E N 1.020 121.228 120.200 0.013 0.000 2.086 140 E HA -0.379 3.971 4.350 -0.000 0.000 0.205 140 E C 2.149 178.727 176.600 -0.036 0.000 1.027 140 E CA 2.275 58.670 56.400 -0.009 0.000 0.830 140 E CB -0.095 29.596 29.700 -0.015 0.000 0.751 140 E HN 0.377 nan 8.360 nan 0.000 0.456 141 K N 0.117 120.458 120.400 -0.099 0.000 2.160 141 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 141 K C 0.707 177.172 176.600 -0.226 0.000 1.047 141 K CA 2.077 58.246 56.287 -0.197 0.000 0.930 141 K CB -0.342 31.970 32.500 -0.313 0.000 0.720 141 K HN 0.375 nan 8.250 nan 0.000 0.450 142 H N 0.220 119.298 119.070 0.013 0.000 2.577 142 H HA 0.309 4.865 4.556 -0.000 0.000 0.306 142 H C -0.591 174.741 175.328 0.006 0.000 1.109 142 H CA -0.117 55.938 56.048 0.012 0.000 1.063 142 H CB 0.284 30.057 29.762 0.018 0.000 1.535 142 H HN 0.124 nan 8.280 nan 0.000 0.532 143 S N 1.115 116.860 115.700 0.075 0.000 3.348 143 S HA -0.196 4.273 4.470 -0.000 0.000 0.366 143 S C -0.300 174.326 174.600 0.044 0.000 0.953 143 S CA 0.954 59.181 58.200 0.045 0.000 1.255 143 S CB -1.328 61.896 63.200 0.039 0.000 0.906 143 S HN 0.530 nan 8.310 nan 0.000 0.495 144 L N -2.113 119.137 121.223 0.044 0.000 2.720 144 L HA 0.961 5.301 4.340 -0.000 0.000 0.261 144 L C -0.589 176.276 176.870 -0.008 0.000 1.046 144 L CA -1.027 53.824 54.840 0.018 0.000 0.886 144 L CB 1.162 43.237 42.059 0.027 0.000 1.493 144 L HN 0.049 nan 8.230 nan 0.000 0.407 145 D N 0.061 120.433 120.400 -0.047 0.000 2.727 145 D HA 0.650 5.290 4.640 -0.000 0.000 0.264 145 D C 0.082 176.264 176.300 -0.196 0.000 1.101 145 D CA -0.143 53.793 54.000 -0.107 0.000 1.122 145 D CB 1.908 42.650 40.800 -0.097 0.000 1.390 145 D HN 0.842 nan 8.370 nan 0.000 0.606 146 A N -0.383 122.230 122.820 -0.345 0.000 2.267 146 A HA 0.140 4.460 4.320 -0.000 0.000 0.213 146 A C 1.843 179.237 177.584 -0.317 0.000 1.192 146 A CA 0.299 51.990 52.037 -0.577 0.000 0.851 146 A CB -0.397 17.794 19.000 -1.348 0.000 0.881 146 A HN 0.432 nan 8.150 nan 0.000 0.494 147 S N 0.489 116.074 115.700 -0.191 0.000 2.413 147 S HA -0.245 4.225 4.470 -0.000 0.000 0.237 147 S C 2.041 176.597 174.600 -0.074 0.000 1.044 147 S CA 1.726 59.862 58.200 -0.108 0.000 1.024 147 S CB -0.206 62.950 63.200 -0.073 0.000 0.829 147 S HN 0.651 nan 8.310 nan 0.000 0.475 148 Q N 0.870 120.626 119.800 -0.073 0.000 1.822 148 Q HA 0.166 4.506 4.340 -0.000 0.000 0.251 148 Q C 1.649 177.649 176.000 -0.001 0.000 0.969 148 Q CA 0.961 56.746 55.803 -0.030 0.000 0.875 148 Q CB -1.468 27.258 28.738 -0.020 0.000 0.917 148 Q HN 0.487 nan 8.270 nan 0.000 0.428 149 G N 1.134 109.950 108.800 0.027 0.000 2.771 149 G HA2 0.193 4.153 3.960 -0.000 0.000 0.242 149 G HA3 0.193 4.153 3.960 -0.000 0.000 0.242 149 G C -0.144 174.866 174.900 0.183 0.000 1.233 149 G CA 0.506 45.686 45.100 0.133 0.000 0.858 149 G HN 0.380 nan 8.290 nan 0.000 0.591 150 T N -1.542 113.179 114.554 0.278 0.000 2.905 150 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 150 T C 0.383 175.327 174.700 0.407 0.000 1.031 150 T CA -0.141 62.116 62.100 0.262 0.000 1.002 150 T CB 1.713 70.659 68.868 0.129 0.000 1.200 150 T HN 1.035 nan 8.240 nan 0.000 0.560 151 A N 0.098 123.092 122.820 0.291 0.000 2.239 151 A HA 0.900 5.220 4.320 -0.000 0.000 0.303 151 A C 0.348 177.954 177.584 0.037 0.000 1.114 151 A CA -0.402 51.767 52.037 0.220 0.000 0.871 151 A CB 0.401 19.528 19.000 0.212 0.000 1.201 151 A HN 0.976 nan 8.150 nan 0.000 0.506 152 T N -2.246 112.293 114.554 -0.025 0.000 2.676 152 T HA 0.572 4.922 4.350 -0.000 0.000 0.299 152 T C 0.154 174.826 174.700 -0.046 0.000 1.657 152 T CA 0.564 62.636 62.100 -0.046 0.000 0.985 152 T CB -0.015 68.798 68.868 -0.091 0.000 1.926 152 T HN 2.545 nan 8.240 nan 0.000 0.456 153 G N 2.013 110.784 108.800 -0.049 0.000 3.085 153 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.455 153 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.455 153 G C -1.802 173.087 174.900 -0.019 0.000 1.592 153 G CA -0.168 44.909 45.100 -0.040 0.000 1.083 153 G HN 0.645 nan 8.290 nan 0.000 0.574 154 P HA -0.265 nan 4.420 nan 0.000 0.233 154 P C 1.122 178.424 177.300 0.003 0.000 0.947 154 P CA 1.241 64.338 63.100 -0.004 0.000 1.064 154 P CB -0.041 31.657 31.700 -0.004 0.000 0.664 155 R N 1.245 121.750 120.500 0.008 0.000 4.874 155 R HA 0.111 4.451 4.340 -0.000 0.000 0.173 155 R C 0.640 176.954 176.300 0.022 0.000 2.034 155 R CA 0.660 56.768 56.100 0.014 0.000 1.630 155 R CB -1.876 28.432 30.300 0.014 0.000 1.372 155 R HN 0.611 nan 8.270 nan 0.000 0.843 156 G N 2.561 111.375 108.800 0.023 0.000 2.450 156 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.302 156 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.302 156 G C 0.139 175.073 174.900 0.057 0.000 0.957 156 G CA 0.372 45.494 45.100 0.037 0.000 1.005 156 G HN 0.548 nan 8.290 nan 0.000 0.514 157 I N -0.358 120.241 120.570 0.047 0.000 2.342 157 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 157 I C 0.708 176.879 176.117 0.090 0.000 1.010 157 I CA -1.056 60.286 61.300 0.071 0.000 1.308 157 I CB 0.924 38.950 38.000 0.043 0.000 1.400 157 I HN 0.124 nan 8.210 nan 0.000 0.488 158 F N 6.578 126.531 119.950 0.005 0.000 2.519 158 F HA 0.077 4.604 4.527 0.000 0.000 0.375 158 F C 0.918 176.723 175.800 0.008 0.000 1.084 158 F CA 0.332 58.335 58.000 0.006 0.000 1.147 158 F CB 0.249 39.253 39.000 0.007 0.000 1.088 158 F HN 0.453 nan 8.300 nan 0.000 0.555 159 T N 6.070 120.322 114.554 -0.503 0.000 2.766 159 T HA 0.045 4.395 4.350 -0.000 0.000 0.295 159 T C 1.431 175.939 174.700 -0.321 0.000 1.024 159 T CA -0.358 61.553 62.100 -0.314 0.000 1.018 159 T CB 1.299 70.006 68.868 -0.269 0.000 1.002 159 T HN 0.780 nan 8.240 nan 0.000 0.532 160 K N 0.791 121.109 120.400 -0.135 0.000 2.103 160 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 160 K C 1.683 178.226 176.600 -0.095 0.000 1.052 160 K CA 1.359 57.608 56.287 -0.063 0.000 0.945 160 K CB -0.025 32.466 32.500 -0.015 0.000 0.722 160 K HN 0.420 nan 8.250 nan 0.000 0.443 161 E N 1.670 121.796 120.200 -0.123 0.000 2.033 161 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 161 E C 1.615 178.110 176.600 -0.175 0.000 1.011 161 E CA 2.126 58.456 56.400 -0.116 0.000 0.815 161 E CB -0.478 29.157 29.700 -0.109 0.000 0.755 161 E HN 0.417 nan 8.360 nan 0.000 0.451 162 D N -0.304 119.889 120.400 -0.345 0.000 2.157 162 D HA -0.267 4.373 4.640 -0.000 0.000 0.191 162 D C 1.751 177.821 176.300 -0.385 0.000 1.004 162 D CA 2.135 55.769 54.000 -0.610 0.000 0.854 162 D CB -0.189 39.753 40.800 -1.431 0.000 0.936 162 D HN 0.283 nan 8.370 nan 0.000 0.446 163 A N -0.239 122.452 122.820 -0.216 0.000 1.872 163 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 163 A C 2.166 179.828 177.584 0.130 0.000 1.187 163 A CA 0.748 52.932 52.037 0.245 0.000 0.614 163 A CB -0.755 18.445 19.000 0.333 0.000 0.826 163 A HN 0.193 nan 8.150 nan 0.000 0.442 164 L N -0.236 121.016 121.223 0.048 0.000 2.089 164 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 164 L C 2.535 179.416 176.870 0.018 0.000 1.079 164 L CA 2.025 56.885 54.840 0.034 0.000 0.758 164 L CB -0.431 41.634 42.059 0.010 0.000 0.891 164 L HN 0.333 nan 8.230 nan 0.000 0.433 165 K N -0.563 119.845 120.400 0.013 0.000 2.057 165 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 165 K C 2.090 178.714 176.600 0.040 0.000 1.050 165 K CA 1.037 57.332 56.287 0.014 0.000 0.935 165 K CB -0.292 32.208 32.500 0.001 0.000 0.715 165 K HN 0.076 nan 8.250 nan 0.000 0.439 166 L N 1.043 122.324 121.223 0.097 0.000 2.079 166 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 166 L C 2.055 178.943 176.870 0.029 0.000 1.081 166 L CA 1.363 56.260 54.840 0.096 0.000 0.752 166 L CB -0.300 41.863 42.059 0.173 0.000 0.896 166 L HN -0.063 nan 8.230 nan 0.000 0.433 167 V N -0.836 119.084 119.914 0.010 0.000 2.270 167 V HA -0.335 3.785 4.120 -0.000 0.000 0.245 167 V C 2.507 178.539 176.094 -0.103 0.000 1.043 167 V CA 2.129 64.371 62.300 -0.098 0.000 1.014 167 V CB -0.344 31.413 31.823 -0.109 0.000 0.645 167 V HN 0.610 nan 8.190 nan 0.000 0.447 168 Q N -0.879 118.889 119.800 -0.054 0.000 2.224 168 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 168 Q C 2.189 178.169 176.000 -0.033 0.000 0.970 168 Q CA 1.210 56.986 55.803 -0.045 0.000 0.865 168 Q CB -0.057 28.666 28.738 -0.026 0.000 0.922 168 Q HN 0.586 nan 8.270 nan 0.000 0.445 169 L N 0.299 121.510 121.223 -0.020 0.000 2.275 169 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 169 L C 2.377 179.235 176.870 -0.020 0.000 1.119 169 L CA 0.903 55.736 54.840 -0.012 0.000 0.790 169 L CB -0.188 41.873 42.059 0.004 0.000 0.919 169 L HN 0.186 nan 8.230 nan 0.000 0.443 170 K N -0.474 119.904 120.400 -0.036 0.000 1.967 170 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 170 K C 2.219 178.796 176.600 -0.038 0.000 1.044 170 K CA 1.366 57.629 56.287 -0.041 0.000 0.942 170 K CB 0.054 32.515 32.500 -0.065 0.000 0.726 170 K HN 0.139 nan 8.250 nan 0.000 0.440 171 Q N 0.321 120.090 119.800 -0.052 0.000 1.935 171 Q HA -0.206 4.134 4.340 -0.000 0.000 0.212 171 Q C 2.143 178.129 176.000 -0.024 0.000 1.008 171 Q CA 2.467 58.248 55.803 -0.037 0.000 0.868 171 Q CB -1.629 27.084 28.738 -0.042 0.000 0.946 171 Q HN 0.356 nan 8.270 nan 0.000 0.418 172 T N 1.348 115.889 114.554 -0.022 0.000 2.824 172 T HA -0.217 4.133 4.350 -0.000 0.000 0.259 172 T C 1.061 175.755 174.700 -0.011 0.000 1.024 172 T CA 1.617 63.708 62.100 -0.014 0.000 1.164 172 T CB -0.862 67.998 68.868 -0.013 0.000 0.836 172 T HN 0.586 nan 8.240 nan 0.000 0.485 173 G N 0.000 108.792 108.800 -0.013 0.000 0.000 173 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 173 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 173 G CA 0.000 45.094 45.100 -0.009 0.000 0.000 173 G HN 0.000 nan 8.290 nan 0.000 0.000