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_N 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 0.000 176.359 176.300 0.098 0.000 0.893 130 R CA 0.000 56.136 56.100 0.061 0.000 0.921 130 R CB 0.000 30.318 30.300 0.029 0.000 0.687 131 L N 1.567 122.827 121.223 0.062 0.000 2.334 131 L HA 0.581 4.921 4.340 0.000 0.000 0.270 131 L C -0.438 176.478 176.870 0.077 0.000 1.018 131 L CA -0.202 54.687 54.840 0.081 0.000 0.811 131 L CB 1.868 43.926 42.059 -0.001 0.000 1.271 131 L HN 0.417 nan 8.230 nan 0.000 0.443 132 S N 0.449 116.209 115.700 0.100 0.000 2.600 132 S HA 0.599 5.069 4.470 0.000 0.000 0.300 132 S C -2.269 172.360 174.600 0.049 0.000 1.087 132 S CA -1.374 56.865 58.200 0.066 0.000 0.965 132 S CB 1.777 65.018 63.200 0.069 0.000 1.089 132 S HN 0.393 nan 8.310 nan 0.000 0.496 133 P HA -0.164 nan 4.420 nan 0.000 0.218 133 P C 1.447 178.758 177.300 0.018 0.000 1.152 133 P CA 2.314 65.424 63.100 0.017 0.000 0.857 133 P CB -0.131 31.576 31.700 0.012 0.000 0.787 134 A N -0.435 122.403 122.820 0.030 0.000 1.840 134 A HA 0.002 4.322 4.320 0.000 0.000 0.214 134 A C 2.319 179.930 177.584 0.045 0.000 1.198 134 A CA 1.941 53.995 52.037 0.029 0.000 0.608 134 A CB -1.585 17.433 19.000 0.031 0.000 0.839 134 A HN 0.176 nan 8.150 nan 0.000 0.443 135 A N 1.055 123.937 122.820 0.102 0.000 1.849 135 A HA -0.239 4.081 4.320 0.000 0.000 0.217 135 A C 2.216 179.819 177.584 0.033 0.000 1.202 135 A CA 2.609 54.748 52.037 0.170 0.000 0.629 135 A CB -0.902 18.350 19.000 0.420 0.000 0.834 135 A HN 0.724 nan 8.150 nan 0.000 0.447 136 R N -0.045 120.458 120.500 0.005 0.000 2.206 136 R HA -0.333 4.007 4.340 0.000 0.000 0.240 136 R C 1.912 178.181 176.300 -0.053 0.000 1.117 136 R CA 2.381 58.454 56.100 -0.045 0.000 0.915 136 R CB -1.276 29.008 30.300 -0.026 0.000 0.888 136 R HN 0.524 nan 8.270 nan 0.000 0.432 137 N N 0.292 118.972 118.700 -0.034 0.000 2.037 137 N HA -0.176 4.564 4.740 0.000 0.000 0.196 137 N C 1.879 177.334 175.510 -0.092 0.000 1.034 137 N CA 2.648 55.668 53.050 -0.049 0.000 0.861 137 N CB -0.127 38.341 38.487 -0.032 0.000 1.039 137 N HN 0.353 nan 8.380 nan 0.000 0.427 138 I N 0.094 120.607 120.570 -0.096 0.000 2.113 138 I HA -0.275 3.895 4.170 0.000 0.000 0.238 138 I C 2.032 177.986 176.117 -0.271 0.000 1.070 138 I CA 0.999 62.180 61.300 -0.199 0.000 1.332 138 I CB -0.608 37.327 38.000 -0.108 0.000 1.044 138 I HN 0.201 nan 8.210 nan 0.000 0.402 139 L N 0.639 121.775 121.223 -0.144 0.000 2.137 139 L HA -0.272 4.068 4.340 0.000 0.000 0.213 139 L C 2.627 179.426 176.870 -0.118 0.000 1.085 139 L CA 1.707 56.468 54.840 -0.132 0.000 0.760 139 L CB -0.635 41.314 42.059 -0.183 0.000 0.893 139 L HN 0.386 nan 8.230 nan 0.000 0.434 140 E N 1.037 121.168 120.200 -0.115 0.000 2.072 140 E HA -0.250 4.100 4.350 0.000 0.000 0.190 140 E C 1.950 178.511 176.600 -0.064 0.000 0.982 140 E CA 0.932 57.287 56.400 -0.076 0.000 0.803 140 E CB 0.052 29.715 29.700 -0.061 0.000 0.755 140 E HN 0.349 nan 8.360 nan 0.000 0.453 141 K N -0.244 120.082 120.400 -0.123 0.000 2.589 141 K HA -0.027 4.293 4.320 0.000 0.000 0.204 141 K C -0.368 176.254 176.600 0.036 0.000 1.029 141 K CA 0.289 56.532 56.287 -0.074 0.000 1.177 141 K CB -0.112 32.328 32.500 -0.099 0.000 0.902 141 K HN 0.345 nan 8.250 nan 0.000 0.501 142 H N -1.107 117.961 119.070 -0.004 0.000 2.885 142 H HA 0.141 4.697 4.556 0.000 0.000 0.237 142 H C -0.222 175.100 175.328 -0.010 0.000 1.229 142 H CA -0.290 55.756 56.048 -0.003 0.000 0.947 142 H CB 0.919 30.683 29.762 0.004 0.000 2.223 142 H HN 0.239 nan 8.280 nan 0.000 0.628 143 S N 0.218 115.966 115.700 0.081 0.000 2.879 143 S HA -0.244 4.226 4.470 0.000 0.000 0.280 143 S C 0.714 175.324 174.600 0.016 0.000 1.317 143 S CA 0.742 58.962 58.200 0.034 0.000 1.310 143 S CB -1.182 62.037 63.200 0.032 0.000 1.616 143 S HN 0.382 nan 8.310 nan 0.000 0.717 144 L N 2.191 123.432 121.223 0.029 0.000 2.483 144 L HA 0.170 4.510 4.340 0.000 0.000 0.275 144 L C 0.122 176.958 176.870 -0.056 0.000 1.220 144 L CA 0.459 55.300 54.840 0.002 0.000 0.833 144 L CB 0.222 42.299 42.059 0.030 0.000 1.102 144 L HN 0.235 nan 8.230 nan 0.000 0.490 145 D N 1.113 121.471 120.400 -0.069 0.000 2.593 145 D HA 0.422 5.062 4.640 0.000 0.000 0.251 145 D C 0.467 176.679 176.300 -0.147 0.000 1.140 145 D CA -0.427 53.510 54.000 -0.106 0.000 0.855 145 D CB 1.687 42.447 40.800 -0.065 0.000 1.267 145 D HN 0.457 nan 8.370 nan 0.000 0.532 146 A N 2.638 125.299 122.820 -0.264 0.000 1.884 146 A HA -0.292 4.028 4.320 0.000 0.000 0.219 146 A C 2.168 179.685 177.584 -0.113 0.000 1.197 146 A CA 2.863 54.695 52.037 -0.342 0.000 0.637 146 A CB -1.229 17.498 19.000 -0.455 0.000 0.827 146 A HN 0.806 nan 8.150 nan 0.000 0.450 147 S N 0.791 116.444 115.700 -0.078 0.000 2.451 147 S HA -0.370 4.100 4.470 0.000 0.000 0.272 147 S C 1.206 175.806 174.600 -0.000 0.000 1.136 147 S CA 1.921 60.105 58.200 -0.027 0.000 1.209 147 S CB -1.279 61.906 63.200 -0.026 0.000 1.130 147 S HN 0.980 nan 8.310 nan 0.000 0.440 148 Q N 1.812 121.610 119.800 -0.004 0.000 2.678 148 Q HA 0.657 4.997 4.340 0.000 0.000 0.222 148 Q C 0.239 176.272 176.000 0.055 0.000 1.281 148 Q CA -0.174 55.642 55.803 0.022 0.000 0.994 148 Q CB 0.270 29.017 28.738 0.015 0.000 1.452 148 Q HN 0.694 nan 8.270 nan 0.000 0.570 149 G N 0.715 109.568 108.800 0.090 0.000 2.336 149 G HA2 0.420 4.380 3.960 0.000 0.000 0.286 149 G HA3 0.420 4.380 3.960 0.000 0.000 0.286 149 G C -1.361 173.637 174.900 0.164 0.000 1.269 149 G CA -0.554 44.644 45.100 0.163 0.000 0.873 149 G HN 0.274 nan 8.290 nan 0.000 0.494 150 T N -0.079 114.591 114.554 0.195 0.000 2.956 150 T HA 0.714 5.064 4.350 0.000 0.000 0.312 150 T C -0.197 174.541 174.700 0.062 0.000 1.151 150 T CA 0.376 62.542 62.100 0.110 0.000 1.024 150 T CB 1.617 70.513 68.868 0.047 0.000 1.140 150 T HN 1.563 nan 8.240 nan 0.000 0.473 151 A N 2.385 125.242 122.820 0.062 0.000 2.310 151 A HA 0.823 5.143 4.320 0.000 0.000 0.299 151 A C 0.261 177.815 177.584 -0.049 0.000 1.147 151 A CA -0.347 51.694 52.037 0.007 0.000 0.818 151 A CB 0.454 19.502 19.000 0.081 0.000 1.096 151 A HN 0.748 nan 8.150 nan 0.000 0.495 152 T N -0.060 114.434 114.554 -0.101 0.000 2.910 152 T HA 0.871 5.221 4.350 0.000 0.000 0.287 152 T C 0.050 174.716 174.700 -0.057 0.000 1.050 152 T CA 0.171 62.225 62.100 -0.076 0.000 1.011 152 T CB 1.832 70.640 68.868 -0.100 0.000 1.195 152 T HN 2.235 nan 8.240 nan 0.000 0.540 153 G N 1.422 110.198 108.800 -0.041 0.000 2.697 153 G HA2 0.076 4.036 3.960 0.000 0.000 0.684 153 G HA3 0.076 4.036 3.960 0.000 0.000 0.684 153 G C -2.258 172.633 174.900 -0.015 0.000 1.274 153 G CA -0.648 44.435 45.100 -0.029 0.000 0.806 153 G HN 0.489 nan 8.290 nan 0.000 0.644 154 P HA -0.168 nan 4.420 nan 0.000 0.218 154 P C 0.943 178.242 177.300 -0.003 0.000 1.150 154 P CA 1.273 64.368 63.100 -0.007 0.000 0.841 154 P CB 0.270 31.966 31.700 -0.006 0.000 0.784 155 R N -0.802 119.698 120.500 0.000 0.000 2.856 155 R HA 0.506 4.846 4.340 0.000 0.000 0.258 155 R C 0.562 176.867 176.300 0.009 0.000 1.066 155 R CA -0.435 55.668 56.100 0.005 0.000 1.045 155 R CB 1.043 31.348 30.300 0.008 0.000 1.178 155 R HN -0.106 nan 8.270 nan 0.000 0.499 156 G N 3.068 111.877 108.800 0.015 0.000 3.471 156 G HA2 0.206 4.166 3.960 0.000 0.000 0.254 156 G HA3 0.206 4.166 3.960 0.000 0.000 0.254 156 G C 0.238 175.161 174.900 0.039 0.000 1.199 156 G CA -0.246 44.868 45.100 0.022 0.000 1.683 156 G HN 0.499 nan 8.290 nan 0.000 0.625 157 I N -3.361 117.233 120.570 0.041 0.000 2.603 157 I HA 0.645 4.815 4.170 0.000 0.000 0.300 157 I C -0.620 175.555 176.117 0.096 0.000 1.017 157 I CA -1.672 59.673 61.300 0.076 0.000 1.098 157 I CB 2.047 40.085 38.000 0.062 0.000 1.279 157 I HN -0.035 nan 8.210 nan 0.000 0.437 158 F N 5.180 125.128 119.950 -0.003 0.000 2.533 158 F HA 0.235 4.762 4.527 0.000 0.000 0.378 158 F C 1.016 176.814 175.800 -0.005 0.000 1.070 158 F CA 0.201 58.199 58.000 -0.003 0.000 1.172 158 F CB 0.577 39.574 39.000 -0.004 0.000 1.085 158 F HN 0.777 nan 8.300 nan 0.000 0.552 159 T N 2.042 116.380 114.554 -0.360 0.000 2.862 159 T HA 0.195 4.545 4.350 0.000 0.000 0.276 159 T C 1.251 175.836 174.700 -0.191 0.000 0.974 159 T CA -0.673 61.315 62.100 -0.187 0.000 0.966 159 T CB 1.521 70.296 68.868 -0.155 0.000 1.072 159 T HN 0.774 nan 8.240 nan 0.000 0.538 160 K N 0.214 120.582 120.400 -0.053 0.000 2.160 160 K HA -0.175 4.145 4.320 0.000 0.000 0.206 160 K C 2.041 178.606 176.600 -0.057 0.000 1.047 160 K CA 1.790 58.072 56.287 -0.008 0.000 0.930 160 K CB -0.125 32.374 32.500 -0.001 0.000 0.720 160 K HN 0.746 nan 8.250 nan 0.000 0.450 161 E N 0.106 120.231 120.200 -0.126 0.000 2.107 161 E HA -0.144 4.206 4.350 0.000 0.000 0.191 161 E C 1.611 178.099 176.600 -0.187 0.000 0.982 161 E CA 0.908 57.236 56.400 -0.120 0.000 0.809 161 E CB 0.045 29.677 29.700 -0.113 0.000 0.756 161 E HN 0.373 nan 8.360 nan 0.000 0.459 162 D N 0.814 120.959 120.400 -0.424 0.000 2.097 162 D HA -0.114 4.526 4.640 0.000 0.000 0.197 162 D C 2.000 178.124 176.300 -0.294 0.000 0.984 162 D CA 1.147 54.741 54.000 -0.677 0.000 0.826 162 D CB -0.104 39.711 40.800 -1.640 0.000 0.973 162 D HN 0.099 nan 8.370 nan 0.000 0.460 163 A N 1.350 124.131 122.820 -0.065 0.000 1.873 163 A HA -0.198 4.122 4.320 0.000 0.000 0.218 163 A C 2.448 180.150 177.584 0.197 0.000 1.193 163 A CA 1.205 53.505 52.037 0.439 0.000 0.629 163 A CB -0.950 18.280 19.000 0.383 0.000 0.826 163 A HN 0.195 nan 8.150 nan 0.000 0.447 164 L N -0.897 120.378 121.223 0.086 0.000 1.943 164 L HA -0.269 4.071 4.340 0.000 0.000 0.215 164 L C 2.642 179.552 176.870 0.067 0.000 1.074 164 L CA 2.153 57.034 54.840 0.069 0.000 0.759 164 L CB -0.696 41.382 42.059 0.030 0.000 0.888 164 L HN 0.388 nan 8.230 nan 0.000 0.433 165 K N -0.055 120.362 120.400 0.028 0.000 2.097 165 K HA -0.283 4.037 4.320 0.000 0.000 0.214 165 K C 2.095 178.738 176.600 0.070 0.000 1.052 165 K CA 1.720 58.024 56.287 0.028 0.000 0.932 165 K CB -0.475 32.018 32.500 -0.011 0.000 0.716 165 K HN 0.266 nan 8.250 nan 0.000 0.455 166 L N 0.566 121.865 121.223 0.127 0.000 2.012 166 L HA -0.242 4.098 4.340 0.000 0.000 0.210 166 L C 2.409 179.350 176.870 0.119 0.000 1.073 166 L CA 1.214 56.145 54.840 0.151 0.000 0.748 166 L CB -0.322 41.880 42.059 0.237 0.000 0.891 166 L HN 0.098 nan 8.230 nan 0.000 0.431 167 V N -0.621 119.374 119.914 0.135 0.000 2.233 167 V HA -0.356 3.764 4.120 0.000 0.000 0.247 167 V C 2.456 178.590 176.094 0.066 0.000 1.050 167 V CA 1.830 64.208 62.300 0.131 0.000 1.010 167 V CB -0.320 31.613 31.823 0.184 0.000 0.637 167 V HN 0.485 nan 8.190 nan 0.000 0.444 168 Q N -0.308 119.525 119.800 0.055 0.000 1.991 168 Q HA -0.275 4.065 4.340 0.000 0.000 0.213 168 Q C 2.081 178.097 176.000 0.027 0.000 1.022 168 Q CA 2.415 58.237 55.803 0.032 0.000 0.877 168 Q CB -1.007 27.748 28.738 0.028 0.000 0.970 168 Q HN 0.598 nan 8.270 nan 0.000 0.414 169 L N -0.147 121.097 121.223 0.035 0.000 2.051 169 L HA -0.239 4.101 4.340 0.000 0.000 0.214 169 L C 1.877 178.762 176.870 0.025 0.000 1.076 169 L CA 1.438 56.296 54.840 0.030 0.000 0.758 169 L CB -0.349 41.732 42.059 0.038 0.000 0.890 169 L HN 0.130 nan 8.230 nan 0.000 0.433 170 K N -0.293 120.125 120.400 0.030 0.000 2.437 170 K HA 0.032 4.352 4.320 0.000 0.000 0.198 170 K C 1.382 177.982 176.600 0.000 0.000 1.024 170 K CA 0.423 56.720 56.287 0.018 0.000 1.148 170 K CB 0.384 32.900 32.500 0.026 0.000 0.860 170 K HN 0.375 nan 8.250 nan 0.000 0.515 171 Q N -0.334 119.467 119.800 0.001 0.000 2.360 171 Q HA 0.062 4.402 4.340 0.000 0.000 0.202 171 Q C -0.580 175.415 176.000 -0.008 0.000 0.915 171 Q CA 0.501 56.295 55.803 -0.014 0.000 0.943 171 Q CB 0.769 29.501 28.738 -0.010 0.000 1.064 171 Q HN -0.070 nan 8.270 nan 0.000 0.511 172 T N 0.148 114.702 114.554 -0.000 0.000 3.186 172 T HA 0.543 4.893 4.350 0.000 0.000 0.320 172 T C -0.642 174.060 174.700 0.003 0.000 0.955 172 T CA 0.146 62.246 62.100 0.001 0.000 1.030 172 T CB 1.304 70.174 68.868 0.003 0.000 1.013 172 T HN 0.470 nan 8.240 nan 0.000 0.454 173 G N 0.000 108.800 108.800 0.000 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 45.101 45.100 0.002 0.000 0.000 173 G HN 0.000 nan 8.290 nan 0.000 0.000