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 1upt_1_D DATA FIRST_RESID 2170 DATA SEQUENCE GEPTEFEYLR KVLFEYXXGR ETKTXAKVIT TVLKFPDDQT QKILEREDAR DATA SEQUENCE L 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 2170 G HA2 0.000 nan 3.960 nan 0.000 0.244 2170 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2170 G C 0.000 174.865 174.900 -0.058 0.000 0.946 2170 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 2171 E N 2.273 122.433 120.200 -0.067 0.000 2.502 2171 E HA 0.126 4.475 4.350 -0.001 0.000 0.261 2171 E C -1.411 175.123 176.600 -0.111 0.000 0.974 2171 E CA -0.789 55.536 56.400 -0.126 0.000 0.936 2171 E CB 0.734 30.392 29.700 -0.070 0.000 0.926 2171 E HN 0.290 nan 8.360 nan 0.000 0.459 2172 P HA -0.076 nan 4.420 nan 0.000 0.265 2172 P C 0.498 177.801 177.300 0.004 0.000 1.193 2172 P CA 0.159 63.199 63.100 -0.099 0.000 0.765 2172 P CB 0.776 32.389 31.700 -0.145 0.000 0.823 2173 T N -0.939 113.639 114.554 0.039 0.000 3.035 2173 T HA -0.116 4.234 4.350 -0.001 0.000 0.268 2173 T C 1.252 176.049 174.700 0.161 0.000 1.109 2173 T CA 0.926 63.082 62.100 0.092 0.000 1.119 2173 T CB -0.477 68.431 68.868 0.066 0.000 0.900 2173 T HN 0.289 nan 8.240 nan 0.000 0.503 2174 E N 0.358 120.648 120.200 0.151 0.000 2.160 2174 E HA -0.004 4.345 4.350 -0.001 0.000 0.195 2174 E C 1.455 178.267 176.600 0.353 0.000 0.991 2174 E CA 1.006 57.531 56.400 0.207 0.000 0.810 2174 E CB -0.417 29.378 29.700 0.158 0.000 0.742 2174 E HN 0.497 nan 8.360 nan 0.000 0.466 2175 F N 0.934 120.929 119.950 0.075 0.000 2.102 2175 F HA -0.138 4.389 4.527 -0.001 0.000 0.298 2175 F C 2.414 178.264 175.800 0.083 0.000 1.105 2175 F CA 1.470 59.512 58.000 0.071 0.000 1.239 2175 F CB -0.659 38.367 39.000 0.044 0.000 0.991 2175 F HN 0.002 nan 8.300 nan 0.000 0.474 2176 E N -0.708 119.652 120.200 0.267 0.000 2.085 2176 E HA -0.289 4.060 4.350 -0.001 0.000 0.194 2176 E C 2.215 178.897 176.600 0.137 0.000 0.994 2176 E CA 1.521 58.016 56.400 0.157 0.000 0.801 2176 E CB -0.783 28.996 29.700 0.132 0.000 0.743 2176 E HN 0.480 nan 8.360 nan 0.000 0.453 2177 Y N 0.282 120.626 120.300 0.073 0.000 2.145 2177 Y HA -0.162 4.388 4.550 -0.001 0.000 0.286 2177 Y C 1.962 177.886 175.900 0.040 0.000 1.145 2177 Y CA 1.926 60.058 58.100 0.054 0.000 1.148 2177 Y CB -0.100 38.394 38.460 0.057 0.000 0.981 2177 Y HN 0.060 nan 8.280 nan 0.000 0.507 2178 L N -0.424 120.929 121.223 0.217 0.000 2.141 2178 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 2178 L C 2.547 179.424 176.870 0.012 0.000 1.094 2178 L CA 1.086 55.986 54.840 0.099 0.000 0.763 2178 L CB -0.447 41.632 42.059 0.034 0.000 0.908 2178 L HN 0.162 nan 8.230 nan 0.000 0.437 2179 R N 0.131 120.628 120.500 -0.006 0.000 2.091 2179 R HA -0.224 4.116 4.340 -0.001 0.000 0.238 2179 R C 2.311 178.630 176.300 0.031 0.000 1.136 2179 R CA 1.553 57.650 56.100 -0.005 0.000 0.959 2179 R CB -0.210 30.081 30.300 -0.015 0.000 0.856 2179 R HN 0.105 nan 8.270 nan 0.000 0.437 2180 K N 0.618 121.010 120.400 -0.013 0.000 2.025 2180 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 2180 K C 1.840 178.455 176.600 0.025 0.000 1.049 2180 K CA 1.274 57.554 56.287 -0.012 0.000 0.933 2180 K CB -0.278 32.152 32.500 -0.117 0.000 0.714 2180 K HN -0.060 nan 8.250 nan 0.000 0.438 2181 V N 0.905 120.796 119.914 -0.038 0.000 2.307 2181 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 2181 V C 2.335 178.472 176.094 0.071 0.000 1.045 2181 V CA 1.739 64.035 62.300 -0.007 0.000 1.024 2181 V CB -0.378 31.437 31.823 -0.013 0.000 0.651 2181 V HN 0.276 nan 8.190 nan 0.000 0.449 2182 L N -1.362 119.909 121.223 0.080 0.000 2.093 2182 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 2182 L C 2.339 179.312 176.870 0.173 0.000 1.085 2182 L CA 1.511 56.426 54.840 0.125 0.000 0.755 2182 L CB -0.533 41.573 42.059 0.079 0.000 0.904 2182 L HN 0.357 nan 8.230 nan 0.000 0.435 2183 F N 1.141 121.108 119.950 0.027 0.000 2.069 2183 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 2183 F C 2.574 178.389 175.800 0.025 0.000 1.113 2183 F CA 1.753 59.763 58.000 0.017 0.000 1.214 2183 F CB -0.202 38.794 39.000 -0.006 0.000 0.978 2183 F HN 0.044 nan 8.300 nan 0.000 0.474 2184 E N -0.190 120.003 120.200 -0.013 0.000 2.038 2184 E HA -0.265 4.085 4.350 -0.001 0.000 0.195 2184 E C 0.936 177.474 176.600 -0.103 0.000 1.000 2184 E CA 1.194 57.529 56.400 -0.110 0.000 0.803 2184 E CB -1.243 28.467 29.700 0.016 0.000 0.750 2184 E HN 0.498 nan 8.360 nan 0.000 0.448 2189 R N 1.490 121.899 120.500 -0.151 0.000 2.338 2189 R HA 0.495 4.834 4.340 -0.001 0.000 0.317 2189 R C -0.111 176.165 176.300 -0.039 0.000 0.968 2189 R CA -0.631 55.415 56.100 -0.090 0.000 0.849 2189 R CB 0.880 31.125 30.300 -0.091 0.000 1.128 2189 R HN 0.129 nan 8.270 nan 0.000 0.448 2190 E N 1.043 121.230 120.200 -0.021 0.000 2.228 2190 E HA -0.232 4.117 4.350 -0.001 0.000 0.213 2190 E C 0.725 177.352 176.600 0.045 0.000 1.282 2190 E CA 1.370 57.775 56.400 0.008 0.000 0.707 2190 E CB -1.395 28.313 29.700 0.013 0.000 1.150 2190 E HN 0.947 nan 8.360 nan 0.000 0.362 2191 T N -2.641 111.938 114.554 0.041 0.000 2.867 2191 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 2191 T C 1.665 176.466 174.700 0.168 0.000 1.057 2191 T CA 1.285 63.469 62.100 0.140 0.000 1.136 2191 T CB 0.095 68.964 68.868 0.002 0.000 0.874 2191 T HN 0.135 nan 8.240 nan 0.000 0.466 2192 K N 1.874 122.321 120.400 0.077 0.000 2.057 2192 K HA 0.053 4.373 4.320 -0.001 0.000 0.206 2192 K C 1.133 177.755 176.600 0.037 0.000 1.050 2192 K CA 0.991 57.309 56.287 0.052 0.000 0.935 2192 K CB -1.099 31.416 32.500 0.025 0.000 0.715 2192 K HN 0.415 nan 8.250 nan 0.000 0.439 2196 K N 0.682 121.039 120.400 -0.072 0.000 2.026 2196 K HA -0.062 4.257 4.320 -0.001 0.000 0.208 2196 K C 1.841 178.425 176.600 -0.026 0.000 1.048 2196 K CA 1.772 58.032 56.287 -0.046 0.000 0.929 2196 K CB -0.299 32.193 32.500 -0.013 0.000 0.713 2196 K HN 0.309 nan 8.250 nan 0.000 0.439 2197 V N 2.031 121.945 119.914 0.001 0.000 2.287 2197 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 2197 V C 2.284 178.405 176.094 0.046 0.000 1.053 2197 V CA 1.688 64.021 62.300 0.056 0.000 1.027 2197 V CB -0.449 31.447 31.823 0.122 0.000 0.646 2197 V HN 0.256 nan 8.190 nan 0.000 0.447 2198 I N 0.937 121.493 120.570 -0.024 0.000 2.179 2198 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 2198 I C 2.711 178.855 176.117 0.045 0.000 1.088 2198 I CA 2.067 63.356 61.300 -0.018 0.000 1.357 2198 I CB -0.742 37.152 38.000 -0.178 0.000 1.051 2198 I HN 0.505 nan 8.210 nan 0.000 0.409 2199 T N -2.676 111.828 114.554 -0.084 0.000 2.915 2199 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 2199 T C 1.746 176.534 174.700 0.147 0.000 1.071 2199 T CA 1.674 63.737 62.100 -0.062 0.000 1.132 2199 T CB -0.706 68.007 68.868 -0.259 0.000 0.878 2199 T HN 0.246 nan 8.240 nan 0.000 0.479 2200 T N 1.834 116.430 114.554 0.071 0.000 2.770 2200 T HA 0.034 4.383 4.350 -0.001 0.000 0.258 2200 T C 2.199 176.938 174.700 0.066 0.000 1.039 2200 T CA 0.984 63.122 62.100 0.063 0.000 1.143 2200 T CB -0.565 68.320 68.868 0.028 0.000 0.866 2200 T HN 0.220 nan 8.240 nan 0.000 0.428 2201 V N 1.540 121.491 119.914 0.062 0.000 2.332 2201 V HA -0.066 4.054 4.120 -0.001 0.000 0.248 2201 V C 2.256 178.387 176.094 0.063 0.000 1.055 2201 V CA 1.477 63.797 62.300 0.033 0.000 1.038 2201 V CB -0.559 31.292 31.823 0.047 0.000 0.651 2201 V HN 0.414 nan 8.190 nan 0.000 0.450 2202 L N -0.478 120.824 121.223 0.132 0.000 2.591 2202 L HA 0.137 4.476 4.340 -0.001 0.000 0.228 2202 L C 0.790 177.654 176.870 -0.011 0.000 1.133 2202 L CA 0.220 55.103 54.840 0.070 0.000 0.880 2202 L CB -0.280 41.847 42.059 0.114 0.000 1.033 2202 L HN 0.351 nan 8.230 nan 0.000 0.450 2203 K N -0.043 120.409 120.400 0.086 0.000 3.150 2203 K HA -0.212 4.107 4.320 -0.001 0.000 0.267 2203 K C -0.423 176.195 176.600 0.031 0.000 1.028 2203 K CA 0.317 56.632 56.287 0.048 0.000 0.753 2203 K CB -2.152 30.342 32.500 -0.010 0.000 1.288 2203 K HN 0.052 nan 8.250 nan 0.000 0.473 2204 F N 1.300 121.244 119.950 -0.010 0.000 2.518 2204 F HA 0.114 4.641 4.527 -0.001 0.000 0.359 2204 F C -1.106 174.690 175.800 -0.007 0.000 1.118 2204 F CA -1.690 56.305 58.000 -0.009 0.000 1.287 2204 F CB -0.076 38.916 39.000 -0.014 0.000 1.132 2204 F HN 0.026 nan 8.300 nan 0.000 0.587 2205 P HA -0.021 nan 4.420 nan 0.000 0.266 2205 P C 0.269 177.633 177.300 0.106 0.000 1.195 2205 P CA 0.091 63.248 63.100 0.096 0.000 0.768 2205 P CB 0.582 32.323 31.700 0.068 0.000 0.838 2206 D N 1.555 121.994 120.400 0.065 0.000 2.182 2206 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 2206 D C 1.368 177.691 176.300 0.039 0.000 0.986 2206 D CA 1.342 55.370 54.000 0.048 0.000 0.847 2206 D CB -0.322 40.496 40.800 0.030 0.000 0.942 2206 D HN 0.601 nan 8.370 nan 0.000 0.467 2207 D N 0.860 121.285 120.400 0.041 0.000 2.144 2207 D HA -0.190 4.449 4.640 -0.001 0.000 0.200 2207 D C 1.707 178.029 176.300 0.036 0.000 0.978 2207 D CA 0.860 54.879 54.000 0.032 0.000 0.833 2207 D CB -0.160 40.657 40.800 0.029 0.000 0.961 2207 D HN 0.237 nan 8.370 nan 0.000 0.470 2208 Q N 0.019 119.860 119.800 0.068 0.000 2.079 2208 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 2208 Q C 2.320 178.319 176.000 -0.003 0.000 0.974 2208 Q CA 1.690 57.539 55.803 0.076 0.000 0.840 2208 Q CB -0.060 28.800 28.738 0.203 0.000 0.898 2208 Q HN 0.323 nan 8.270 nan 0.000 0.430 2209 T N 1.012 115.565 114.554 -0.002 0.000 2.720 2209 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 2209 T C 1.730 176.389 174.700 -0.069 0.000 1.037 2209 T CA 1.252 63.301 62.100 -0.086 0.000 1.144 2209 T CB -0.178 68.674 68.868 -0.025 0.000 0.864 2209 T HN 0.256 nan 8.240 nan 0.000 0.444 2210 Q N 1.139 120.923 119.800 -0.027 0.000 2.084 2210 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 2210 Q C 2.159 178.144 176.000 -0.026 0.000 0.978 2210 Q CA 1.574 57.364 55.803 -0.021 0.000 0.844 2210 Q CB -0.131 28.604 28.738 -0.006 0.000 0.898 2210 Q HN 0.499 nan 8.270 nan 0.000 0.426 2211 K N -0.089 120.297 120.400 -0.023 0.000 2.057 2211 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 2211 K C 2.308 178.885 176.600 -0.038 0.000 1.049 2211 K CA 1.273 57.547 56.287 -0.021 0.000 0.931 2211 K CB -0.123 32.373 32.500 -0.007 0.000 0.714 2211 K HN 0.222 nan 8.250 nan 0.000 0.440 2212 I N 1.179 121.704 120.570 -0.076 0.000 2.202 2212 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 2212 I C 2.155 178.226 176.117 -0.076 0.000 1.091 2212 I CA 1.222 62.459 61.300 -0.104 0.000 1.368 2212 I CB -0.141 37.720 38.000 -0.232 0.000 1.058 2212 I HN 0.098 nan 8.210 nan 0.000 0.410 2213 L N 0.082 121.260 121.223 -0.076 0.000 2.156 2213 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 2213 L C 2.536 179.391 176.870 -0.026 0.000 1.095 2213 L CA 1.026 55.836 54.840 -0.049 0.000 0.770 2213 L CB -0.578 41.451 42.059 -0.050 0.000 0.914 2213 L HN 0.330 nan 8.230 nan 0.000 0.439 2214 E N 0.950 121.136 120.200 -0.023 0.000 2.077 2214 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 2214 E C 2.350 178.945 176.600 -0.009 0.000 0.989 2214 E CA 1.196 57.588 56.400 -0.013 0.000 0.800 2214 E CB 0.059 29.753 29.700 -0.011 0.000 0.746 2214 E HN 0.308 nan 8.360 nan 0.000 0.452 2215 R N 0.310 120.804 120.500 -0.010 0.000 2.092 2215 R HA -0.171 4.168 4.340 -0.001 0.000 0.231 2215 R C 2.246 178.549 176.300 0.004 0.000 1.119 2215 R CA 1.611 57.709 56.100 -0.003 0.000 0.970 2215 R CB -0.091 30.209 30.300 -0.001 0.000 0.864 2215 R HN 0.065 nan 8.270 nan 0.000 0.440 2216 E N 1.105 121.310 120.200 0.009 0.000 2.051 2216 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 2216 E C 1.226 177.833 176.600 0.010 0.000 0.991 2216 E CA 2.010 58.425 56.400 0.025 0.000 0.799 2216 E CB -0.239 29.483 29.700 0.036 0.000 0.748 2216 E HN 0.307 nan 8.360 nan 0.000 0.449 2217 D N -0.266 120.135 120.400 0.002 0.000 2.218 2217 D HA -0.106 4.533 4.640 -0.001 0.000 0.204 2217 D C 1.382 177.680 176.300 -0.004 0.000 0.976 2217 D CA 1.376 55.376 54.000 -0.001 0.000 0.853 2217 D CB -0.259 40.539 40.800 -0.004 0.000 0.939 2217 D HN 0.338 nan 8.370 nan 0.000 0.481 2218 A N 0.353 123.171 122.820 -0.004 0.000 2.238 2218 A HA 0.026 4.345 4.320 -0.001 0.000 0.208 2218 A C 0.983 178.562 177.584 -0.009 0.000 1.177 2218 A CA -0.122 51.912 52.037 -0.006 0.000 0.804 2218 A CB -0.162 18.835 19.000 -0.005 0.000 0.823 2218 A HN 0.026 nan 8.150 nan 0.000 0.482 2219 R N 0.437 120.931 120.500 -0.010 0.000 2.446 2219 R HA 0.297 4.637 4.340 -0.001 0.000 0.314 2219 R C -0.401 175.888 176.300 -0.019 0.000 1.003 2219 R CA 0.032 56.122 56.100 -0.018 0.000 1.018 2219 R CB 0.095 30.380 30.300 -0.024 0.000 0.945 2219 R HN 0.411 nan 8.270 nan 0.000 0.419 2220 L N 0.000 121.211 121.223 -0.020 0.000 2.949 2220 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 2220 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 2220 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 2220 L HN 0.000 nan 8.230 nan 0.000 0.502