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_O 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 0.000 176.343 176.300 0.071 0.000 0.893 130 R CA 0.000 56.126 56.100 0.044 0.000 0.921 130 R CB 0.000 30.311 30.300 0.019 0.000 0.687 131 L N 2.485 123.739 121.223 0.051 0.000 2.404 131 L HA 0.506 4.846 4.340 0.000 0.000 0.272 131 L C -0.434 176.474 176.870 0.063 0.000 0.980 131 L CA -0.666 54.217 54.840 0.073 0.000 0.836 131 L CB 1.912 43.987 42.059 0.026 0.000 1.238 131 L HN 0.233 nan 8.230 nan 0.000 0.408 132 S N 4.024 119.773 115.700 0.082 0.000 2.585 132 S HA 0.300 4.770 4.470 0.000 0.000 0.273 132 S C -1.786 172.839 174.600 0.041 0.000 1.339 132 S CA -0.832 57.399 58.200 0.052 0.000 1.028 132 S CB 1.164 64.391 63.200 0.044 0.000 0.906 132 S HN 0.483 nan 8.310 nan 0.000 0.528 133 P HA -0.174 nan 4.420 nan 0.000 0.218 133 P C 1.451 178.765 177.300 0.023 0.000 1.154 133 P CA 2.380 65.493 63.100 0.021 0.000 0.872 133 P CB -0.184 31.525 31.700 0.015 0.000 0.790 134 A N -0.796 122.038 122.820 0.023 0.000 1.898 134 A HA 0.067 4.387 4.320 0.000 0.000 0.214 134 A C 2.296 179.897 177.584 0.029 0.000 1.183 134 A CA 1.661 53.709 52.037 0.019 0.000 0.622 134 A CB -1.462 17.543 19.000 0.009 0.000 0.824 134 A HN 0.174 nan 8.150 nan 0.000 0.444 135 A N -0.151 122.700 122.820 0.052 0.000 1.865 135 A HA -0.199 4.121 4.320 0.000 0.000 0.217 135 A C 2.240 179.870 177.584 0.077 0.000 1.191 135 A CA 1.750 53.845 52.037 0.097 0.000 0.623 135 A CB -0.624 18.500 19.000 0.207 0.000 0.826 135 A HN 0.483 nan 8.150 nan 0.000 0.444 136 R N -0.462 120.074 120.500 0.060 0.000 2.154 136 R HA -0.244 4.096 4.340 0.000 0.000 0.248 136 R C 2.030 178.344 176.300 0.024 0.000 1.155 136 R CA 1.951 58.070 56.100 0.031 0.000 0.979 136 R CB -0.380 29.933 30.300 0.022 0.000 0.869 136 R HN 0.740 nan 8.270 nan 0.000 0.452 137 N N 0.117 118.833 118.700 0.025 0.000 2.354 137 N HA -0.074 4.666 4.740 0.000 0.000 0.179 137 N C 1.766 177.291 175.510 0.025 0.000 1.021 137 N CA 1.164 54.228 53.050 0.023 0.000 0.887 137 N CB 0.080 38.580 38.487 0.021 0.000 0.974 137 N HN 0.334 nan 8.380 nan 0.000 0.437 138 I N -1.741 118.835 120.570 0.009 0.000 2.364 138 I HA -0.043 4.127 4.170 0.000 0.000 0.241 138 I C 1.749 177.847 176.117 -0.033 0.000 1.082 138 I CA 0.495 61.779 61.300 -0.027 0.000 1.401 138 I CB -0.912 37.026 38.000 -0.104 0.000 1.126 138 I HN -0.012 nan 8.210 nan 0.000 0.429 139 L N 1.181 122.390 121.223 -0.024 0.000 2.230 139 L HA -0.238 4.102 4.340 0.000 0.000 0.217 139 L C 2.495 179.381 176.870 0.027 0.000 1.090 139 L CA 1.618 56.458 54.840 0.000 0.000 0.771 139 L CB -0.867 41.195 42.059 0.005 0.000 0.892 139 L HN 0.494 nan 8.230 nan 0.000 0.438 140 E N 0.255 120.476 120.200 0.034 0.000 2.489 140 E HA -0.115 4.235 4.350 0.000 0.000 0.193 140 E C 1.714 178.357 176.600 0.072 0.000 1.057 140 E CA 0.239 56.663 56.400 0.041 0.000 0.866 140 E CB 0.421 30.137 29.700 0.027 0.000 0.916 140 E HN 0.421 nan 8.360 nan 0.000 0.500 141 K N -1.001 119.476 120.400 0.130 0.000 2.399 141 K HA 0.030 4.350 4.320 0.000 0.000 0.196 141 K C 0.678 177.454 176.600 0.293 0.000 1.117 141 K CA 0.276 56.684 56.287 0.201 0.000 0.965 141 K CB 0.388 33.038 32.500 0.251 0.000 0.983 141 K HN 0.000 nan 8.250 nan 0.000 0.531 142 H N -0.049 119.030 119.070 0.015 0.000 2.528 142 H HA 0.328 4.884 4.556 0.000 0.000 0.282 142 H C -0.553 174.781 175.328 0.011 0.000 1.097 142 H CA -0.288 55.769 56.048 0.014 0.000 1.121 142 H CB 0.626 30.400 29.762 0.019 0.000 1.590 142 H HN 0.032 nan 8.280 nan 0.000 0.553 143 S N 0.404 116.177 115.700 0.123 0.000 3.491 143 S HA -0.205 4.265 4.470 0.000 0.000 0.371 143 S C 0.562 175.191 174.600 0.049 0.000 0.980 143 S CA 0.274 58.511 58.200 0.062 0.000 1.204 143 S CB -1.798 61.427 63.200 0.041 0.000 0.915 143 S HN 0.349 nan 8.310 nan 0.000 0.482 144 L N 0.464 121.715 121.223 0.047 0.000 2.985 144 L HA 0.690 5.030 4.340 0.000 0.000 0.201 144 L C 0.613 177.472 176.870 -0.018 0.000 1.291 144 L CA -0.436 54.419 54.840 0.024 0.000 1.141 144 L CB 0.385 42.464 42.059 0.033 0.000 2.131 144 L HN 0.265 nan 8.230 nan 0.000 0.538 145 D N -1.831 118.542 120.400 -0.045 0.000 2.947 145 D HA 0.372 5.012 4.640 0.000 0.000 0.224 145 D C 0.056 176.230 176.300 -0.210 0.000 1.230 145 D CA -0.186 53.753 54.000 -0.102 0.000 0.871 145 D CB 2.214 42.972 40.800 -0.070 0.000 1.671 145 D HN 0.468 nan 8.370 nan 0.000 0.507 146 A N 2.023 124.636 122.820 -0.345 0.000 1.930 146 A HA -0.111 4.209 4.320 0.000 0.000 0.217 146 A C 1.929 179.284 177.584 -0.383 0.000 1.175 146 A CA 1.994 53.630 52.037 -0.668 0.000 0.627 146 A CB -0.549 18.045 19.000 -0.676 0.000 0.815 146 A HN 0.601 nan 8.150 nan 0.000 0.443 147 S N -0.379 115.199 115.700 -0.202 0.000 2.493 147 S HA -0.207 4.263 4.470 0.000 0.000 0.243 147 S C 1.748 176.314 174.600 -0.057 0.000 0.991 147 S CA 1.305 59.442 58.200 -0.105 0.000 0.957 147 S CB -0.423 62.735 63.200 -0.071 0.000 0.756 147 S HN 0.633 nan 8.310 nan 0.000 0.521 148 Q N 1.489 121.256 119.800 -0.055 0.000 1.922 148 Q HA 0.165 4.505 4.340 0.000 0.000 0.201 148 Q C 1.651 177.682 176.000 0.052 0.000 0.979 148 Q CA 1.362 57.166 55.803 0.002 0.000 0.841 148 Q CB -1.262 27.483 28.738 0.012 0.000 0.903 148 Q HN 0.618 nan 8.270 nan 0.000 0.431 149 G N 0.364 109.238 108.800 0.125 0.000 2.553 149 G HA2 0.336 4.296 3.960 0.000 0.000 0.278 149 G HA3 0.336 4.296 3.960 0.000 0.000 0.278 149 G C -0.503 174.547 174.900 0.250 0.000 1.349 149 G CA -0.233 44.990 45.100 0.205 0.000 1.037 149 G HN 0.159 nan 8.290 nan 0.000 0.508 150 T N -0.640 114.053 114.554 0.231 0.000 2.942 150 T HA 0.630 4.980 4.350 0.000 0.000 0.289 150 T C 0.067 174.886 174.700 0.198 0.000 1.044 150 T CA 0.012 62.236 62.100 0.207 0.000 1.023 150 T CB 1.739 70.663 68.868 0.095 0.000 1.123 150 T HN 0.818 nan 8.240 nan 0.000 0.512 151 A N 0.984 123.914 122.820 0.184 0.000 2.301 151 A HA 0.588 4.908 4.320 0.000 0.000 0.298 151 A C 0.260 177.841 177.584 -0.006 0.000 1.185 151 A CA -0.424 51.674 52.037 0.103 0.000 0.830 151 A CB 0.124 19.236 19.000 0.187 0.000 1.112 151 A HN 0.704 nan 8.150 nan 0.000 0.508 152 T N 2.271 116.775 114.554 -0.084 0.000 3.390 152 T HA 0.577 4.927 4.350 0.000 0.000 0.351 152 T C 0.123 174.786 174.700 -0.062 0.000 1.759 152 T CA 0.216 62.274 62.100 -0.070 0.000 1.561 152 T CB 0.273 69.082 68.868 -0.098 0.000 1.011 152 T HN 1.143 nan 8.240 nan 0.000 0.689 153 G N 2.029 110.812 108.800 -0.029 0.000 2.718 153 G HA2 0.586 4.546 3.960 0.000 0.000 0.295 153 G HA3 0.586 4.546 3.960 0.000 0.000 0.295 153 G C -2.299 172.599 174.900 -0.004 0.000 1.421 153 G CA -1.348 43.740 45.100 -0.020 0.000 0.902 153 G HN -0.007 nan 8.290 nan 0.000 0.501 154 P HA -0.142 nan 4.420 nan 0.000 0.208 154 P C 1.123 178.426 177.300 0.005 0.000 1.195 154 P CA 0.625 63.724 63.100 -0.001 0.000 0.927 154 P CB 0.274 31.973 31.700 -0.002 0.000 0.778 155 R N 0.972 121.477 120.500 0.008 0.000 2.849 155 R HA 0.108 4.448 4.340 0.000 0.000 0.238 155 R C 0.169 176.480 176.300 0.018 0.000 1.403 155 R CA 0.551 56.658 56.100 0.011 0.000 1.303 155 R CB -1.673 28.634 30.300 0.011 0.000 1.191 155 R HN 0.376 nan 8.270 nan 0.000 0.533 156 G N 1.761 110.573 108.800 0.020 0.000 2.460 156 G HA2 -0.240 3.720 3.960 0.000 0.000 0.259 156 G HA3 -0.240 3.720 3.960 0.000 0.000 0.259 156 G C -0.597 174.332 174.900 0.049 0.000 0.959 156 G CA 0.086 45.205 45.100 0.032 0.000 1.330 156 G HN 0.386 nan 8.290 nan 0.000 0.451 157 I N 1.191 121.793 120.570 0.053 0.000 2.571 157 I HA 0.401 4.571 4.170 0.000 0.000 0.289 157 I C 0.011 176.189 176.117 0.101 0.000 1.115 157 I CA -1.028 60.320 61.300 0.079 0.000 1.045 157 I CB 1.785 39.813 38.000 0.047 0.000 1.238 157 I HN 0.234 nan 8.210 nan 0.000 0.424 158 F N 6.016 125.961 119.950 -0.009 0.000 2.502 158 F HA 0.221 4.748 4.527 0.000 0.000 0.361 158 F C 1.253 177.045 175.800 -0.013 0.000 1.157 158 F CA 0.128 58.121 58.000 -0.012 0.000 1.096 158 F CB 0.126 39.119 39.000 -0.012 0.000 1.141 158 F HN 0.659 nan 8.300 nan 0.000 0.579 159 T N 1.188 115.645 114.554 -0.161 0.000 2.852 159 T HA 0.219 4.569 4.350 0.000 0.000 0.281 159 T C 1.426 176.041 174.700 -0.141 0.000 0.993 159 T CA -0.762 61.275 62.100 -0.104 0.000 0.933 159 T CB 1.133 69.941 68.868 -0.100 0.000 1.187 159 T HN 0.571 nan 8.240 nan 0.000 0.559 160 K N -0.039 120.311 120.400 -0.084 0.000 2.147 160 K HA -0.155 4.165 4.320 0.000 0.000 0.205 160 K C 2.058 178.585 176.600 -0.123 0.000 1.049 160 K CA 1.387 57.628 56.287 -0.078 0.000 0.936 160 K CB -0.208 32.263 32.500 -0.047 0.000 0.722 160 K HN 0.611 nan 8.250 nan 0.000 0.446 161 E N 1.202 121.317 120.200 -0.142 0.000 2.013 161 E HA -0.209 4.141 4.350 0.000 0.000 0.202 161 E C 1.561 178.026 176.600 -0.225 0.000 1.018 161 E CA 2.162 58.471 56.400 -0.152 0.000 0.834 161 E CB -0.100 29.517 29.700 -0.139 0.000 0.770 161 E HN 0.362 nan 8.360 nan 0.000 0.459 162 D N -0.157 120.002 120.400 -0.402 0.000 2.224 162 D HA -0.077 4.563 4.640 0.000 0.000 0.205 162 D C 1.721 177.660 176.300 -0.603 0.000 0.965 162 D CA 1.031 54.655 54.000 -0.628 0.000 0.852 162 D CB -0.289 39.844 40.800 -1.111 0.000 0.947 162 D HN 0.220 nan 8.370 nan 0.000 0.494 163 A N 1.405 123.973 122.820 -0.420 0.000 1.877 163 A HA -0.107 4.213 4.320 0.000 0.000 0.216 163 A C 2.379 179.956 177.584 -0.012 0.000 1.186 163 A CA 0.823 52.877 52.037 0.028 0.000 0.620 163 A CB -0.777 18.266 19.000 0.072 0.000 0.822 163 A HN 0.169 nan 8.150 nan 0.000 0.443 164 L N -0.045 121.131 121.223 -0.078 0.000 2.093 164 L HA -0.161 4.179 4.340 0.000 0.000 0.208 164 L C 2.658 179.501 176.870 -0.045 0.000 1.085 164 L CA 1.680 56.480 54.840 -0.067 0.000 0.755 164 L CB -0.491 41.530 42.059 -0.063 0.000 0.904 164 L HN 0.559 nan 8.230 nan 0.000 0.435 165 K N 1.010 121.375 120.400 -0.059 0.000 2.360 165 K HA -0.173 4.147 4.320 0.000 0.000 0.201 165 K C 1.683 178.287 176.600 0.006 0.000 1.046 165 K CA 1.395 57.661 56.287 -0.035 0.000 0.945 165 K CB -0.022 32.442 32.500 -0.060 0.000 0.750 165 K HN 0.376 nan 8.250 nan 0.000 0.464 166 L N 0.540 121.784 121.223 0.035 0.000 2.477 166 L HA 0.006 4.346 4.340 0.000 0.000 0.220 166 L C 2.132 179.031 176.870 0.048 0.000 1.106 166 L CA -0.164 54.720 54.840 0.073 0.000 0.851 166 L CB 0.385 42.538 42.059 0.156 0.000 0.994 166 L HN -0.083 nan 8.230 nan 0.000 0.462 167 V N -0.810 119.115 119.914 0.018 0.000 2.346 167 V HA -0.222 3.898 4.120 0.000 0.000 0.244 167 V C 2.348 178.471 176.094 0.049 0.000 1.037 167 V CA 1.213 63.530 62.300 0.028 0.000 1.029 167 V CB -0.079 31.722 31.823 -0.036 0.000 0.663 167 V HN 0.351 nan 8.190 nan 0.000 0.454 168 Q N 0.037 119.853 119.800 0.027 0.000 2.045 168 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 168 Q C 2.111 178.128 176.000 0.029 0.000 0.991 168 Q CA 1.952 57.770 55.803 0.025 0.000 0.851 168 Q CB -0.696 28.048 28.738 0.010 0.000 0.911 168 Q HN 0.508 nan 8.270 nan 0.000 0.418 169 L N 0.148 121.388 121.223 0.029 0.000 2.265 169 L HA -0.198 4.142 4.340 0.000 0.000 0.215 169 L C 2.307 179.198 176.870 0.035 0.000 1.117 169 L CA 1.024 55.882 54.840 0.029 0.000 0.782 169 L CB -0.382 41.696 42.059 0.031 0.000 0.914 169 L HN 0.277 nan 8.230 nan 0.000 0.441 170 K N 0.185 120.612 120.400 0.045 0.000 1.978 170 K HA -0.242 4.078 4.320 0.000 0.000 0.214 170 K C 2.085 178.711 176.600 0.044 0.000 1.049 170 K CA 1.769 58.087 56.287 0.052 0.000 0.939 170 K CB 0.005 32.553 32.500 0.079 0.000 0.721 170 K HN 0.237 nan 8.250 nan 0.000 0.441 171 Q N -0.096 119.732 119.800 0.047 0.000 1.921 171 Q HA -0.070 4.270 4.340 0.000 0.000 0.208 171 Q C 0.289 176.304 176.000 0.024 0.000 0.994 171 Q CA 1.733 57.557 55.803 0.035 0.000 0.857 171 Q CB -0.246 28.515 28.738 0.038 0.000 0.925 171 Q HN 0.228 nan 8.270 nan 0.000 0.421 172 T N 1.068 115.635 114.554 0.022 0.000 2.761 172 T HA 0.484 4.834 4.350 0.000 0.000 0.296 172 T C 0.268 174.978 174.700 0.017 0.000 0.934 172 T CA 0.054 62.164 62.100 0.017 0.000 1.091 172 T CB 0.653 69.529 68.868 0.014 0.000 0.896 172 T HN 0.635 nan 8.240 nan 0.000 0.515 173 G N 0.000 108.809 108.800 0.014 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 45.108 45.100 0.014 0.000 0.000 173 G HN 0.000 nan 8.290 nan 0.000 0.000