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_L 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 0.000 176.339 176.300 0.065 0.000 0.893 130 R CA 0.000 56.132 56.100 0.054 0.000 0.921 130 R CB 0.000 30.317 30.300 0.028 0.000 0.687 131 L N -2.728 118.539 121.223 0.074 0.000 2.502 131 L HA 0.840 5.180 4.340 -0.000 0.000 0.253 131 L C -1.266 175.665 176.870 0.102 0.000 1.070 131 L CA -0.783 54.107 54.840 0.083 0.000 0.871 131 L CB 2.380 44.464 42.059 0.041 0.000 1.487 131 L HN -0.111 nan 8.230 nan 0.000 0.408 132 S N -0.148 115.619 115.700 0.112 0.000 2.776 132 S HA 0.418 4.888 4.470 -0.000 0.000 0.284 132 S C -2.324 172.316 174.600 0.068 0.000 1.160 132 S CA -0.827 57.425 58.200 0.085 0.000 1.051 132 S CB 1.653 64.908 63.200 0.091 0.000 1.037 132 S HN 0.599 nan 8.310 nan 0.000 0.485 133 P HA -0.316 nan 4.420 nan 0.000 0.225 133 P C 1.243 178.570 177.300 0.045 0.000 1.154 133 P CA 2.186 65.309 63.100 0.038 0.000 0.885 133 P CB 0.164 31.881 31.700 0.028 0.000 0.785 134 A N -1.412 121.438 122.820 0.050 0.000 1.984 134 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 134 A C 2.258 179.891 177.584 0.082 0.000 1.173 134 A CA 1.132 53.202 52.037 0.054 0.000 0.673 134 A CB -1.209 17.815 19.000 0.041 0.000 0.830 134 A HN 0.169 nan 8.150 nan 0.000 0.453 135 A N 0.307 123.193 122.820 0.110 0.000 1.958 135 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 135 A C 2.200 179.872 177.584 0.146 0.000 1.178 135 A CA 2.047 54.200 52.037 0.193 0.000 0.642 135 A CB -0.450 18.738 19.000 0.314 0.000 0.816 135 A HN 0.500 nan 8.150 nan 0.000 0.453 136 R N -0.991 119.564 120.500 0.091 0.000 2.092 136 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 136 R C 2.221 178.556 176.300 0.058 0.000 1.119 136 R CA 1.559 57.691 56.100 0.054 0.000 0.970 136 R CB -0.311 30.009 30.300 0.033 0.000 0.864 136 R HN 0.752 nan 8.270 nan 0.000 0.440 137 N N 0.145 118.883 118.700 0.063 0.000 2.109 137 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 137 N C 1.532 177.094 175.510 0.087 0.000 1.034 137 N CA 1.143 54.228 53.050 0.058 0.000 0.846 137 N CB 0.021 38.537 38.487 0.048 0.000 1.010 137 N HN 0.083 nan 8.380 nan 0.000 0.425 138 I N 0.309 120.946 120.570 0.111 0.000 2.361 138 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 138 I C 1.717 177.959 176.117 0.209 0.000 1.133 138 I CA 0.635 62.031 61.300 0.160 0.000 1.413 138 I CB -0.195 37.882 38.000 0.129 0.000 1.073 138 I HN 0.240 nan 8.210 nan 0.000 0.424 139 L N 0.233 121.551 121.223 0.158 0.000 1.947 139 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 139 L C 2.482 179.439 176.870 0.146 0.000 1.098 139 L CA 1.314 56.236 54.840 0.137 0.000 0.767 139 L CB -0.829 41.268 42.059 0.064 0.000 0.891 139 L HN 0.102 nan 8.230 nan 0.000 0.436 140 E N 0.111 120.359 120.200 0.079 0.000 2.332 140 E HA -0.361 3.989 4.350 -0.000 0.000 0.223 140 E C 2.148 178.780 176.600 0.054 0.000 1.095 140 E CA 1.794 58.225 56.400 0.051 0.000 0.897 140 E CB 0.011 29.728 29.700 0.029 0.000 0.763 140 E HN 0.209 nan 8.360 nan 0.000 0.464 141 K N -0.458 119.992 120.400 0.083 0.000 2.063 141 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 141 K C 0.231 176.727 176.600 -0.173 0.000 1.048 141 K CA 1.292 57.551 56.287 -0.047 0.000 0.928 141 K CB -0.076 32.396 32.500 -0.047 0.000 0.713 141 K HN 0.340 nan 8.250 nan 0.000 0.442 142 H N -0.840 118.240 119.070 0.016 0.000 2.328 142 H HA 0.238 4.794 4.556 -0.000 0.000 0.230 142 H C -0.242 175.092 175.328 0.010 0.000 1.481 142 H CA -0.792 55.264 56.048 0.014 0.000 1.306 142 H CB 0.767 30.539 29.762 0.018 0.000 1.531 142 H HN -0.085 nan 8.280 nan 0.000 0.533 143 S N 1.098 116.854 115.700 0.093 0.000 3.221 143 S HA -0.187 4.283 4.470 -0.000 0.000 0.376 143 S C 0.466 175.096 174.600 0.050 0.000 0.880 143 S CA 0.441 58.673 58.200 0.053 0.000 1.238 143 S CB -0.739 62.482 63.200 0.035 0.000 0.848 143 S HN 0.530 nan 8.310 nan 0.000 0.447 144 L N 0.794 122.054 121.223 0.061 0.000 2.322 144 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 144 L C -0.182 176.686 176.870 -0.004 0.000 1.012 144 L CA -0.549 54.310 54.840 0.033 0.000 0.815 144 L CB 1.702 43.787 42.059 0.044 0.000 1.295 144 L HN 0.184 nan 8.230 nan 0.000 0.438 145 D N 1.181 121.558 120.400 -0.039 0.000 2.738 145 D HA 0.338 4.978 4.640 -0.000 0.000 0.237 145 D C 0.325 176.514 176.300 -0.185 0.000 1.123 145 D CA -0.136 53.808 54.000 -0.094 0.000 0.856 145 D CB 2.554 43.312 40.800 -0.070 0.000 1.552 145 D HN 0.650 nan 8.370 nan 0.000 0.480 146 A N 2.741 125.363 122.820 -0.330 0.000 1.873 146 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 146 A C 2.170 179.546 177.584 -0.347 0.000 1.193 146 A CA 2.159 53.813 52.037 -0.637 0.000 0.629 146 A CB -0.818 17.742 19.000 -0.733 0.000 0.826 146 A HN 0.636 nan 8.150 nan 0.000 0.447 147 S N -0.759 114.821 115.700 -0.199 0.000 2.429 147 S HA -0.359 4.111 4.470 -0.000 0.000 0.251 147 S C 1.956 176.525 174.600 -0.053 0.000 1.104 147 S CA 2.209 60.350 58.200 -0.099 0.000 1.130 147 S CB -0.450 62.709 63.200 -0.068 0.000 1.000 147 S HN 0.699 nan 8.310 nan 0.000 0.449 148 Q N -0.028 119.744 119.800 -0.047 0.000 2.522 148 Q HA 0.091 4.431 4.340 -0.000 0.000 0.216 148 Q C 0.784 176.808 176.000 0.040 0.000 0.986 148 Q CA 0.987 56.788 55.803 -0.003 0.000 0.901 148 Q CB -0.067 28.671 28.738 -0.001 0.000 0.954 148 Q HN 0.566 nan 8.270 nan 0.000 0.502 149 G N -2.405 106.438 108.800 0.071 0.000 2.687 149 G HA2 0.582 4.542 3.960 -0.000 0.000 0.291 149 G HA3 0.582 4.542 3.960 -0.000 0.000 0.291 149 G C -1.250 173.772 174.900 0.205 0.000 1.420 149 G CA -0.563 44.636 45.100 0.165 0.000 0.796 149 G HN -0.129 nan 8.290 nan 0.000 0.485 150 T N -0.316 114.366 114.554 0.214 0.000 2.900 150 T HA 0.720 5.070 4.350 -0.000 0.000 0.295 150 T C -0.246 174.560 174.700 0.176 0.000 1.044 150 T CA 0.043 62.261 62.100 0.195 0.000 0.995 150 T CB 1.730 70.656 68.868 0.095 0.000 1.072 150 T HN 1.105 nan 8.240 nan 0.000 0.473 151 A N 1.205 124.136 122.820 0.185 0.000 2.324 151 A HA 0.672 4.992 4.320 -0.000 0.000 0.330 151 A C 0.495 178.086 177.584 0.012 0.000 1.165 151 A CA -0.688 51.382 52.037 0.055 0.000 0.813 151 A CB 0.554 19.624 19.000 0.118 0.000 1.197 151 A HN 0.784 nan 8.150 nan 0.000 0.484 152 T N 1.363 115.892 114.554 -0.041 0.000 3.268 152 T HA 0.435 4.785 4.350 -0.000 0.000 0.258 152 T C 0.666 175.345 174.700 -0.034 0.000 0.966 152 T CA 0.229 62.313 62.100 -0.027 0.000 0.952 152 T CB 0.028 68.876 68.868 -0.033 0.000 1.132 152 T HN 0.933 nan 8.240 nan 0.000 0.536 153 G N 2.121 110.905 108.800 -0.027 0.000 2.537 153 G HA2 0.451 4.411 3.960 -0.000 0.000 0.273 153 G HA3 0.451 4.411 3.960 -0.000 0.000 0.273 153 G C -1.565 173.331 174.900 -0.006 0.000 1.189 153 G CA -1.368 43.718 45.100 -0.022 0.000 0.881 153 G HN 0.060 nan 8.290 nan 0.000 0.535 154 P HA -0.142 nan 4.420 nan 0.000 0.202 154 P C 1.645 178.949 177.300 0.006 0.000 1.121 154 P CA 0.781 63.880 63.100 -0.000 0.000 0.939 154 P CB 0.099 31.799 31.700 -0.001 0.000 0.761 155 R N -0.225 120.281 120.500 0.010 0.000 2.362 155 R HA 0.049 4.389 4.340 -0.000 0.000 0.204 155 R C 0.361 176.673 176.300 0.019 0.000 1.088 155 R CA 0.784 56.892 56.100 0.013 0.000 1.121 155 R CB -1.288 29.020 30.300 0.014 0.000 0.954 155 R HN 0.437 nan 8.270 nan 0.000 0.478 156 G N 1.064 109.877 108.800 0.021 0.000 2.171 156 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.238 156 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.238 156 G C -0.037 174.893 174.900 0.051 0.000 1.039 156 G CA 0.065 45.184 45.100 0.031 0.000 0.759 156 G HN 0.320 nan 8.290 nan 0.000 0.501 157 I N -0.999 119.601 120.570 0.050 0.000 2.783 157 I HA 0.563 4.733 4.170 -0.000 0.000 0.312 157 I C 0.553 176.737 176.117 0.113 0.000 0.988 157 I CA -1.247 60.102 61.300 0.081 0.000 1.182 157 I CB 1.154 39.190 38.000 0.059 0.000 1.368 157 I HN 0.029 nan 8.210 nan 0.000 0.511 158 F N 3.803 123.753 119.950 -0.000 0.000 2.560 158 F HA 0.187 4.714 4.527 0.000 0.000 0.338 158 F C 0.991 176.790 175.800 -0.001 0.000 1.201 158 F CA -0.875 57.125 58.000 -0.001 0.000 1.291 158 F CB -0.338 38.662 39.000 -0.001 0.000 1.627 158 F HN 0.525 nan 8.300 nan 0.000 0.588 159 T N -0.274 114.182 114.554 -0.164 0.000 2.939 159 T HA -0.079 4.271 4.350 -0.000 0.000 0.312 159 T C 1.593 176.155 174.700 -0.230 0.000 1.064 159 T CA 0.157 62.170 62.100 -0.144 0.000 1.136 159 T CB 0.869 69.659 68.868 -0.129 0.000 1.035 159 T HN 0.806 nan 8.240 nan 0.000 0.538 160 K N 2.174 122.522 120.400 -0.087 0.000 2.081 160 K HA -0.408 3.912 4.320 -0.000 0.000 0.222 160 K C 1.880 178.395 176.600 -0.141 0.000 1.055 160 K CA 2.691 58.937 56.287 -0.069 0.000 0.954 160 K CB -0.540 31.944 32.500 -0.027 0.000 0.732 160 K HN 0.802 nan 8.250 nan 0.000 0.458 161 E N 0.684 120.801 120.200 -0.138 0.000 2.196 161 E HA -0.269 4.081 4.350 -0.000 0.000 0.222 161 E C 1.917 178.370 176.600 -0.244 0.000 1.072 161 E CA 2.355 58.662 56.400 -0.154 0.000 0.902 161 E CB -0.337 29.284 29.700 -0.132 0.000 0.780 161 E HN 0.493 nan 8.360 nan 0.000 0.467 162 D N -1.096 119.038 120.400 -0.443 0.000 2.149 162 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 162 D C 1.819 177.705 176.300 -0.690 0.000 0.972 162 D CA 1.336 54.900 54.000 -0.727 0.000 0.835 162 D CB -0.252 39.737 40.800 -1.352 0.000 0.966 162 D HN 0.248 nan 8.370 nan 0.000 0.476 163 A N 0.768 123.250 122.820 -0.563 0.000 1.872 163 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 163 A C 2.388 179.961 177.584 -0.018 0.000 1.187 163 A CA 0.684 52.717 52.037 -0.006 0.000 0.614 163 A CB -0.832 18.291 19.000 0.205 0.000 0.826 163 A HN 0.177 nan 8.150 nan 0.000 0.442 164 L N -0.337 120.845 121.223 -0.069 0.000 2.129 164 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 164 L C 2.531 179.364 176.870 -0.061 0.000 1.087 164 L CA 1.972 56.778 54.840 -0.056 0.000 0.757 164 L CB -0.448 41.580 42.059 -0.051 0.000 0.896 164 L HN 0.413 nan 8.230 nan 0.000 0.434 165 K N -0.062 120.295 120.400 -0.072 0.000 1.985 165 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 165 K C 1.982 178.568 176.600 -0.024 0.000 1.047 165 K CA 1.199 57.456 56.287 -0.050 0.000 0.932 165 K CB -0.484 31.980 32.500 -0.060 0.000 0.716 165 K HN 0.124 nan 8.250 nan 0.000 0.439 166 L N 0.983 122.217 121.223 0.017 0.000 1.952 166 L HA -0.334 4.006 4.340 -0.000 0.000 0.231 166 L C 2.334 179.183 176.870 -0.035 0.000 1.088 166 L CA 1.480 56.343 54.840 0.039 0.000 0.802 166 L CB -0.742 41.396 42.059 0.131 0.000 0.903 166 L HN 0.067 nan 8.230 nan 0.000 0.439 167 V N -0.359 119.495 119.914 -0.100 0.000 2.243 167 V HA -0.467 3.653 4.120 -0.000 0.000 0.258 167 V C 2.511 178.524 176.094 -0.135 0.000 1.073 167 V CA 2.567 64.724 62.300 -0.238 0.000 1.069 167 V CB -0.720 30.884 31.823 -0.365 0.000 0.681 167 V HN 0.679 nan 8.190 nan 0.000 0.457 168 Q N -0.561 119.187 119.800 -0.086 0.000 2.062 168 Q HA -0.225 4.115 4.340 -0.000 0.000 0.209 168 Q C 1.944 177.924 176.000 -0.034 0.000 0.996 168 Q CA 2.254 58.028 55.803 -0.050 0.000 0.859 168 Q CB -0.589 28.127 28.738 -0.037 0.000 0.920 168 Q HN 0.579 nan 8.270 nan 0.000 0.415 169 L N -0.105 121.102 121.223 -0.027 0.000 2.201 169 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 169 L C 2.293 179.156 176.870 -0.012 0.000 1.105 169 L CA 1.203 56.035 54.840 -0.014 0.000 0.775 169 L CB -0.685 41.372 42.059 -0.004 0.000 0.913 169 L HN 0.296 nan 8.230 nan 0.000 0.440 170 K N 0.349 120.737 120.400 -0.020 0.000 2.031 170 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 170 K C 1.973 178.570 176.600 -0.005 0.000 1.049 170 K CA 1.079 57.359 56.287 -0.012 0.000 0.939 170 K CB -0.053 32.437 32.500 -0.018 0.000 0.717 170 K HN 0.363 nan 8.250 nan 0.000 0.438 171 Q N -0.143 119.651 119.800 -0.010 0.000 2.291 171 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 171 Q C 0.378 176.381 176.000 0.004 0.000 0.976 171 Q CA 0.690 56.496 55.803 0.005 0.000 0.875 171 Q CB -0.686 28.056 28.738 0.007 0.000 0.927 171 Q HN 0.036 nan 8.270 nan 0.000 0.450 172 T N 1.625 116.178 114.554 -0.002 0.000 2.727 172 T HA 0.436 4.786 4.350 -0.000 0.000 0.298 172 T C 0.393 175.094 174.700 0.001 0.000 0.942 172 T CA 0.452 62.552 62.100 -0.000 0.000 0.997 172 T CB 0.517 69.383 68.868 -0.003 0.000 0.917 172 T HN 0.510 nan 8.240 nan 0.000 0.487 173 G N 0.000 108.802 108.800 0.003 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 45.102 45.100 0.004 0.000 0.000 173 G HN 0.000 nan 8.290 nan 0.000 0.000