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_M 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 0.000 176.346 176.300 0.077 0.000 0.893 130 R CA 0.000 56.133 56.100 0.054 0.000 0.921 130 R CB 0.000 30.317 30.300 0.029 0.000 0.687 131 L N 0.851 122.096 121.223 0.036 0.000 2.425 131 L HA 0.563 4.903 4.340 0.000 0.000 0.225 131 L C 0.178 177.090 176.870 0.070 0.000 1.222 131 L CA 0.170 55.030 54.840 0.034 0.000 0.832 131 L CB 0.078 42.130 42.059 -0.013 0.000 1.238 131 L HN 0.131 nan 8.230 nan 0.000 0.533 132 S N -1.373 114.368 115.700 0.070 0.000 2.706 132 S HA 0.503 4.973 4.470 0.000 0.000 0.270 132 S C -2.041 172.583 174.600 0.040 0.000 1.163 132 S CA -0.900 57.338 58.200 0.063 0.000 1.042 132 S CB 1.174 64.428 63.200 0.089 0.000 1.079 132 S HN 0.560 nan 8.310 nan 0.000 0.474 133 P HA -0.328 nan 4.420 nan 0.000 0.227 133 P C 1.384 178.691 177.300 0.012 0.000 1.106 133 P CA 2.962 66.070 63.100 0.013 0.000 0.998 133 P CB 0.058 31.764 31.700 0.011 0.000 0.769 134 A N -1.090 121.739 122.820 0.016 0.000 1.858 134 A HA -0.109 4.211 4.320 0.000 0.000 0.216 134 A C 2.359 179.951 177.584 0.013 0.000 1.190 134 A CA 2.680 54.723 52.037 0.011 0.000 0.617 134 A CB -1.620 17.387 19.000 0.011 0.000 0.827 134 A HN 0.254 nan 8.150 nan 0.000 0.443 135 A N -0.306 122.540 122.820 0.042 0.000 1.851 135 A HA -0.222 4.098 4.320 0.000 0.000 0.216 135 A C 2.284 179.880 177.584 0.020 0.000 1.195 135 A CA 1.974 54.056 52.037 0.076 0.000 0.622 135 A CB -0.682 18.439 19.000 0.202 0.000 0.831 135 A HN 0.541 nan 8.150 nan 0.000 0.444 136 R N 0.041 120.545 120.500 0.007 0.000 2.154 136 R HA -0.270 4.070 4.340 0.000 0.000 0.248 136 R C 2.004 178.283 176.300 -0.035 0.000 1.155 136 R CA 2.235 58.315 56.100 -0.033 0.000 0.979 136 R CB -0.505 29.781 30.300 -0.023 0.000 0.869 136 R HN 0.713 nan 8.270 nan 0.000 0.452 137 N N 0.956 119.642 118.700 -0.022 0.000 2.092 137 N HA -0.140 4.600 4.740 0.000 0.000 0.189 137 N C 2.060 177.540 175.510 -0.050 0.000 1.040 137 N CA 2.170 55.204 53.050 -0.027 0.000 0.845 137 N CB -0.355 38.121 38.487 -0.017 0.000 1.017 137 N HN 0.337 nan 8.380 nan 0.000 0.426 138 I N -0.929 119.597 120.570 -0.073 0.000 2.290 138 I HA -0.276 3.894 4.170 0.000 0.000 0.253 138 I C 1.617 177.597 176.117 -0.228 0.000 1.112 138 I CA 1.437 62.635 61.300 -0.169 0.000 1.377 138 I CB -0.882 37.019 38.000 -0.166 0.000 1.060 138 I HN 0.204 nan 8.210 nan 0.000 0.428 139 L N 0.442 121.595 121.223 -0.116 0.000 2.202 139 L HA 0.008 4.348 4.340 0.000 0.000 0.205 139 L C 2.741 179.599 176.870 -0.020 0.000 1.083 139 L CA 0.760 55.556 54.840 -0.072 0.000 0.790 139 L CB -0.581 41.424 42.059 -0.089 0.000 0.942 139 L HN 0.218 nan 8.230 nan 0.000 0.452 140 E N 1.182 121.367 120.200 -0.024 0.000 2.118 140 E HA -0.306 4.044 4.350 0.000 0.000 0.195 140 E C 2.092 178.715 176.600 0.038 0.000 0.992 140 E CA 1.482 57.882 56.400 -0.001 0.000 0.804 140 E CB 0.168 29.863 29.700 -0.008 0.000 0.741 140 E HN 0.328 nan 8.360 nan 0.000 0.458 141 K N -0.605 119.830 120.400 0.058 0.000 2.228 141 K HA -0.116 4.204 4.320 0.000 0.000 0.202 141 K C 1.122 177.905 176.600 0.306 0.000 1.051 141 K CA 1.160 57.535 56.287 0.145 0.000 0.960 141 K CB 0.070 32.657 32.500 0.145 0.000 0.743 141 K HN 0.120 nan 8.250 nan 0.000 0.458 142 H N 0.228 119.298 119.070 -0.001 0.000 2.549 142 H HA 0.264 4.820 4.556 0.000 0.000 0.279 142 H C -0.491 174.834 175.328 -0.005 0.000 1.018 142 H CA 0.055 56.103 56.048 -0.000 0.000 1.175 142 H CB 0.342 30.108 29.762 0.006 0.000 1.485 142 H HN 0.146 nan 8.280 nan 0.000 0.543 143 S N 0.359 116.121 115.700 0.103 0.000 3.447 143 S HA -0.193 4.277 4.470 0.000 0.000 0.371 143 S C 0.183 174.804 174.600 0.035 0.000 0.951 143 S CA 0.420 58.647 58.200 0.044 0.000 1.269 143 S CB -2.407 60.810 63.200 0.028 0.000 0.919 143 S HN 0.349 nan 8.310 nan 0.000 0.516 144 L N -0.292 120.948 121.223 0.029 0.000 2.211 144 L HA 0.860 5.200 4.340 0.000 0.000 0.259 144 L C -0.158 176.689 176.870 -0.038 0.000 1.031 144 L CA -1.442 53.404 54.840 0.008 0.000 0.877 144 L CB 1.105 43.183 42.059 0.031 0.000 1.457 144 L HN 0.176 nan 8.230 nan 0.000 0.466 145 D N -1.329 119.036 120.400 -0.059 0.000 2.547 145 D HA 0.522 5.162 4.640 0.000 0.000 0.231 145 D C 0.250 176.442 176.300 -0.180 0.000 1.099 145 D CA -0.577 53.354 54.000 -0.114 0.000 0.901 145 D CB 2.033 42.786 40.800 -0.078 0.000 1.478 145 D HN 0.552 nan 8.370 nan 0.000 0.471 146 A N 0.678 123.299 122.820 -0.332 0.000 1.972 146 A HA -0.167 4.153 4.320 0.000 0.000 0.219 146 A C 1.991 179.493 177.584 -0.137 0.000 1.169 146 A CA 1.886 53.622 52.037 -0.502 0.000 0.635 146 A CB -1.058 17.479 19.000 -0.771 0.000 0.810 146 A HN 0.581 nan 8.150 nan 0.000 0.446 147 S N 0.187 115.833 115.700 -0.090 0.000 2.389 147 S HA -0.346 4.124 4.470 0.000 0.000 0.231 147 S C 1.904 176.512 174.600 0.012 0.000 1.052 147 S CA 1.629 59.816 58.200 -0.022 0.000 1.053 147 S CB -0.673 62.512 63.200 -0.025 0.000 0.886 147 S HN 0.655 nan 8.310 nan 0.000 0.456 148 Q N 1.981 121.787 119.800 0.010 0.000 1.927 148 Q HA 0.068 4.408 4.340 0.000 0.000 0.210 148 Q C 1.457 177.495 176.000 0.064 0.000 1.001 148 Q CA 1.801 57.624 55.803 0.033 0.000 0.862 148 Q CB -1.429 27.327 28.738 0.031 0.000 0.934 148 Q HN 0.660 nan 8.270 nan 0.000 0.420 149 G N 0.000 108.865 108.800 0.108 0.000 2.461 149 G HA2 0.374 4.334 3.960 0.000 0.000 0.329 149 G HA3 0.374 4.334 3.960 0.000 0.000 0.329 149 G C -0.329 174.675 174.900 0.174 0.000 1.170 149 G CA -0.380 44.795 45.100 0.126 0.000 0.935 149 G HN 0.073 nan 8.290 nan 0.000 0.492 150 T N -0.454 114.160 114.554 0.100 0.000 2.589 150 T HA 0.408 4.758 4.350 0.000 0.000 0.342 150 T C 0.455 175.191 174.700 0.060 0.000 1.044 150 T CA 1.125 63.271 62.100 0.076 0.000 1.020 150 T CB 0.364 69.242 68.868 0.016 0.000 1.070 150 T HN 1.115 nan 8.240 nan 0.000 0.524 151 A N 1.310 124.117 122.820 -0.021 0.000 2.414 151 A HA 0.582 4.902 4.320 0.000 0.000 0.286 151 A C 0.061 177.526 177.584 -0.198 0.000 1.073 151 A CA -0.674 51.229 52.037 -0.223 0.000 0.727 151 A CB 1.294 20.341 19.000 0.078 0.000 1.215 151 A HN 0.684 nan 8.150 nan 0.000 0.430 152 T N 0.739 115.121 114.554 -0.286 0.000 2.847 152 T HA 0.798 5.148 4.350 0.000 0.000 0.279 152 T C 0.420 175.025 174.700 -0.158 0.000 0.984 152 T CA 0.561 62.557 62.100 -0.172 0.000 0.988 152 T CB 1.378 70.151 68.868 -0.157 0.000 1.040 152 T HN 2.050 nan 8.240 nan 0.000 0.528 153 G N 1.517 110.262 108.800 -0.092 0.000 2.249 153 G HA2 0.238 4.198 3.960 0.000 0.000 0.252 153 G HA3 0.238 4.198 3.960 0.000 0.000 0.252 153 G C -2.505 172.374 174.900 -0.034 0.000 1.697 153 G CA -0.866 44.196 45.100 -0.063 0.000 0.916 153 G HN 0.449 nan 8.290 nan 0.000 0.725 154 P HA -0.208 nan 4.420 nan 0.000 0.209 154 P C 1.423 178.718 177.300 -0.009 0.000 1.167 154 P CA 1.088 64.179 63.100 -0.016 0.000 0.941 154 P CB 0.136 31.828 31.700 -0.012 0.000 0.787 155 R N -0.201 120.297 120.500 -0.003 0.000 2.340 155 R HA 0.119 4.459 4.340 0.000 0.000 0.215 155 R C 0.685 176.989 176.300 0.006 0.000 1.017 155 R CA 0.707 56.808 56.100 0.002 0.000 1.111 155 R CB -1.040 29.263 30.300 0.005 0.000 1.049 155 R HN 0.418 nan 8.270 nan 0.000 0.490 156 G N 1.496 110.297 108.800 0.002 0.000 2.137 156 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 156 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 156 G C 0.197 175.112 174.900 0.025 0.000 1.002 156 G CA 0.431 45.536 45.100 0.008 0.000 0.702 156 G HN 0.488 nan 8.290 nan 0.000 0.515 157 I N -2.827 117.758 120.570 0.026 0.000 2.797 157 I HA 0.801 4.971 4.170 0.000 0.000 0.310 157 I C 0.466 176.625 176.117 0.071 0.000 0.990 157 I CA -1.395 59.943 61.300 0.063 0.000 1.228 157 I CB 1.063 39.096 38.000 0.055 0.000 1.406 157 I HN -0.094 nan 8.210 nan 0.000 0.534 158 F N 2.674 122.620 119.950 -0.007 0.000 2.506 158 F HA 0.197 4.724 4.527 -0.000 0.000 0.371 158 F C 0.671 176.465 175.800 -0.011 0.000 1.078 158 F CA 0.590 58.585 58.000 -0.009 0.000 1.195 158 F CB 0.606 39.600 39.000 -0.010 0.000 1.099 158 F HN 0.511 nan 8.300 nan 0.000 0.548 159 T N 6.047 120.441 114.554 -0.266 0.000 2.910 159 T HA 0.081 4.431 4.350 0.000 0.000 0.293 159 T C 1.301 175.968 174.700 -0.055 0.000 1.015 159 T CA -0.620 61.399 62.100 -0.136 0.000 1.094 159 T CB 1.465 70.218 68.868 -0.193 0.000 0.968 159 T HN 0.736 nan 8.240 nan 0.000 0.521 160 K N 2.052 122.454 120.400 0.003 0.000 2.152 160 K HA -0.187 4.133 4.320 0.000 0.000 0.206 160 K C 1.486 178.079 176.600 -0.012 0.000 1.048 160 K CA 1.795 58.095 56.287 0.021 0.000 0.933 160 K CB 0.035 32.542 32.500 0.011 0.000 0.721 160 K HN 0.454 nan 8.250 nan 0.000 0.447 161 E N 1.334 121.503 120.200 -0.053 0.000 2.031 161 E HA -0.173 4.177 4.350 0.000 0.000 0.193 161 E C 1.793 178.338 176.600 -0.092 0.000 0.994 161 E CA 1.733 58.094 56.400 -0.064 0.000 0.800 161 E CB -0.272 29.383 29.700 -0.075 0.000 0.752 161 E HN 0.410 nan 8.360 nan 0.000 0.447 162 D N 0.340 120.613 120.400 -0.211 0.000 2.104 162 D HA -0.181 4.459 4.640 0.000 0.000 0.194 162 D C 1.893 178.145 176.300 -0.081 0.000 0.994 162 D CA 1.588 55.368 54.000 -0.367 0.000 0.830 162 D CB -0.512 39.648 40.800 -1.065 0.000 0.959 162 D HN 0.206 nan 8.370 nan 0.000 0.452 163 A N 1.034 123.940 122.820 0.143 0.000 1.903 163 A HA -0.203 4.117 4.320 0.000 0.000 0.219 163 A C 2.466 180.133 177.584 0.139 0.000 1.191 163 A CA 1.340 53.590 52.037 0.355 0.000 0.638 163 A CB -0.940 18.194 19.000 0.223 0.000 0.823 163 A HN 0.223 nan 8.150 nan 0.000 0.451 164 L N -0.890 120.365 121.223 0.054 0.000 2.005 164 L HA -0.223 4.117 4.340 0.000 0.000 0.207 164 L C 2.575 179.468 176.870 0.039 0.000 1.072 164 L CA 1.828 56.685 54.840 0.028 0.000 0.744 164 L CB -0.605 41.459 42.059 0.008 0.000 0.895 164 L HN 0.391 nan 8.230 nan 0.000 0.433 165 K N 0.208 120.621 120.400 0.021 0.000 2.090 165 K HA -0.291 4.029 4.320 0.000 0.000 0.218 165 K C 2.032 178.661 176.600 0.049 0.000 1.055 165 K CA 1.805 58.105 56.287 0.022 0.000 0.941 165 K CB -0.689 31.811 32.500 -0.000 0.000 0.722 165 K HN 0.224 nan 8.250 nan 0.000 0.458 166 L N 0.629 121.900 121.223 0.079 0.000 1.956 166 L HA -0.253 4.087 4.340 0.000 0.000 0.216 166 L C 2.468 179.391 176.870 0.088 0.000 1.073 166 L CA 1.309 56.205 54.840 0.094 0.000 0.762 166 L CB -0.593 41.546 42.059 0.132 0.000 0.889 166 L HN 0.042 nan 8.230 nan 0.000 0.433 167 V N -0.593 119.383 119.914 0.103 0.000 2.439 167 V HA -0.394 3.726 4.120 0.000 0.000 0.253 167 V C 2.355 178.520 176.094 0.119 0.000 1.074 167 V CA 2.146 64.539 62.300 0.154 0.000 1.076 167 V CB -0.562 31.371 31.823 0.183 0.000 0.664 167 V HN 0.536 nan 8.190 nan 0.000 0.461 168 Q N -0.952 118.896 119.800 0.079 0.000 2.107 168 Q HA -0.036 4.304 4.340 0.000 0.000 0.195 168 Q C 2.339 178.364 176.000 0.043 0.000 0.964 168 Q CA 1.002 56.838 55.803 0.055 0.000 0.833 168 Q CB -0.092 28.671 28.738 0.041 0.000 0.910 168 Q HN 0.603 nan 8.270 nan 0.000 0.465 169 L N 1.370 122.618 121.223 0.041 0.000 2.064 169 L HA -0.305 4.035 4.340 0.000 0.000 0.216 169 L C 2.157 179.049 176.870 0.036 0.000 1.077 169 L CA 2.183 57.044 54.840 0.035 0.000 0.766 169 L CB -0.261 41.821 42.059 0.038 0.000 0.890 169 L HN 0.255 nan 8.230 nan 0.000 0.435 170 K N -0.348 120.080 120.400 0.047 0.000 2.288 170 K HA -0.177 4.143 4.320 0.000 0.000 0.201 170 K C 1.776 178.394 176.600 0.029 0.000 1.048 170 K CA 1.429 57.741 56.287 0.042 0.000 0.956 170 K CB -0.434 32.102 32.500 0.059 0.000 0.746 170 K HN 0.608 nan 8.250 nan 0.000 0.461 171 Q N -0.033 119.783 119.800 0.028 0.000 2.096 171 Q HA 0.054 4.394 4.340 0.000 0.000 0.197 171 Q C -0.173 175.833 176.000 0.009 0.000 0.964 171 Q CA 0.937 56.748 55.803 0.013 0.000 0.838 171 Q CB -0.049 28.696 28.738 0.012 0.000 0.906 171 Q HN 0.108 nan 8.270 nan 0.000 0.444 172 T N 0.440 115.002 114.554 0.013 0.000 3.031 172 T HA 0.580 4.930 4.350 0.000 0.000 0.305 172 T C -0.259 174.448 174.700 0.012 0.000 0.985 172 T CA -0.175 61.931 62.100 0.010 0.000 1.008 172 T CB 1.541 70.414 68.868 0.008 0.000 1.005 172 T HN 0.655 nan 8.240 nan 0.000 0.444 173 G N 0.000 108.807 108.800 0.011 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 45.107 45.100 0.011 0.000 0.000 173 G HN 0.000 nan 8.290 nan 0.000 0.000