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 1g2c_1_W DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPIVNK 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 160 L HA 0.000 nan 4.340 nan 0.000 0.249 160 L C 0.000 176.870 176.870 -0.000 0.000 1.165 160 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 160 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 161 E N 0.016 120.216 120.200 -0.000 0.000 2.076 161 E HA 0.078 4.428 4.350 0.000 0.000 0.190 161 E C 1.869 178.469 176.600 -0.000 0.000 0.979 161 E CA 1.760 58.160 56.400 -0.000 0.000 0.807 161 E CB -0.346 29.354 29.700 -0.000 0.000 0.761 161 E HN 0.436 nan 8.360 nan 0.000 0.454 162 G N 0.030 108.830 108.800 -0.000 0.000 2.511 162 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 162 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 162 G C 1.324 176.224 174.900 -0.000 0.000 1.133 162 G CA 0.323 45.423 45.100 -0.000 0.000 0.792 162 G HN 0.118 nan 8.290 nan 0.000 0.539 163 E N 0.687 120.887 120.200 -0.000 0.000 2.033 163 E HA -0.034 4.316 4.350 0.000 0.000 0.189 163 E C 2.755 179.355 176.600 -0.000 0.000 0.979 163 E CA 0.514 56.914 56.400 -0.000 0.000 0.802 163 E CB -0.727 28.973 29.700 -0.000 0.000 0.763 163 E HN 0.239 nan 8.360 nan 0.000 0.449 164 V N 2.804 122.718 119.914 -0.000 0.000 3.026 164 V HA -0.168 3.952 4.120 0.000 0.000 0.265 164 V C 1.982 178.076 176.094 -0.000 0.000 1.121 164 V CA 1.181 63.480 62.300 -0.000 0.000 1.142 164 V CB -0.541 31.282 31.823 -0.000 0.000 0.730 164 V HN 0.220 nan 8.190 nan 0.000 0.503 165 N N -0.103 118.597 118.700 -0.000 0.000 2.336 165 N HA -0.054 4.686 4.740 0.000 0.000 0.177 165 N C 1.887 177.397 175.510 -0.000 0.000 1.018 165 N CA 0.667 53.717 53.050 -0.000 0.000 0.878 165 N CB 0.112 38.599 38.487 -0.000 0.000 0.997 165 N HN 0.341 nan 8.380 nan 0.000 0.433 166 K N 1.302 121.701 120.400 -0.000 0.000 2.002 166 K HA -0.000 4.320 4.320 0.000 0.000 0.209 166 K C 2.133 178.733 176.600 -0.000 0.000 1.048 166 K CA 0.610 56.897 56.287 -0.000 0.000 0.930 166 K CB -0.554 31.946 32.500 -0.000 0.000 0.714 166 K HN 0.247 nan 8.250 nan 0.000 0.438 167 I N 1.340 121.910 120.570 -0.000 0.000 2.335 167 I HA -0.294 3.876 4.170 0.000 0.000 0.251 167 I C 2.629 178.746 176.117 -0.000 0.000 1.129 167 I CA 1.197 62.497 61.300 -0.000 0.000 1.402 167 I CB -0.243 37.757 38.000 -0.000 0.000 1.069 167 I HN 0.230 nan 8.210 nan 0.000 0.424 168 K N 0.858 121.258 120.400 -0.000 0.000 2.057 168 K HA -0.144 4.176 4.320 0.000 0.000 0.206 168 K C 2.262 178.862 176.600 -0.000 0.000 1.050 168 K CA 1.666 57.953 56.287 -0.000 0.000 0.935 168 K CB 0.035 32.535 32.500 -0.000 0.000 0.715 168 K HN 0.111 nan 8.250 nan 0.000 0.439 169 S N 0.559 116.259 115.700 -0.000 0.000 2.383 169 S HA -0.111 4.359 4.470 0.000 0.000 0.227 169 S C 1.961 176.561 174.600 -0.000 0.000 1.026 169 S CA 1.053 59.253 58.200 -0.000 0.000 0.981 169 S CB -0.238 62.962 63.200 -0.000 0.000 0.818 169 S HN 0.523 nan 8.310 nan 0.000 0.472 170 A N 1.635 124.455 122.820 -0.000 0.000 1.851 170 A HA -0.047 4.273 4.320 0.000 0.000 0.216 170 A C 2.108 179.692 177.584 -0.000 0.000 1.195 170 A CA 1.287 53.324 52.037 -0.000 0.000 0.622 170 A CB -0.957 18.043 19.000 -0.000 0.000 0.831 170 A HN 0.455 nan 8.150 nan 0.000 0.444 171 L N -0.544 120.679 121.223 -0.000 0.000 2.081 171 L HA -0.200 4.140 4.340 0.000 0.000 0.212 171 L C 2.497 179.367 176.870 -0.000 0.000 1.080 171 L CA 1.340 56.180 54.840 -0.000 0.000 0.754 171 L CB -0.276 41.783 42.059 -0.000 0.000 0.893 171 L HN 0.452 nan 8.230 nan 0.000 0.433 172 L N -1.638 119.585 121.223 -0.000 0.000 2.093 172 L HA -0.214 4.126 4.340 0.000 0.000 0.208 172 L C 2.644 179.514 176.870 -0.000 0.000 1.085 172 L CA 1.049 55.889 54.840 -0.000 0.000 0.755 172 L CB -0.428 41.631 42.059 -0.000 0.000 0.904 172 L HN 0.155 nan 8.230 nan 0.000 0.435 173 S N -1.014 114.686 115.700 -0.000 0.000 2.383 173 S HA -0.153 4.317 4.470 0.000 0.000 0.227 173 S C 2.002 176.602 174.600 -0.000 0.000 1.026 173 S CA 1.680 59.880 58.200 -0.000 0.000 0.981 173 S CB -0.089 63.111 63.200 -0.000 0.000 0.818 173 S HN 0.422 nan 8.310 nan 0.000 0.472 174 T N 2.578 117.132 114.554 -0.000 0.000 2.821 174 T HA -0.040 4.310 4.350 0.000 0.000 0.267 174 T C 1.682 176.382 174.700 -0.000 0.000 1.046 174 T CA 1.076 63.176 62.100 -0.000 0.000 1.139 174 T CB -0.380 68.488 68.868 -0.000 0.000 0.871 174 T HN 0.318 nan 8.240 nan 0.000 0.454 175 N N 1.142 119.842 118.700 -0.000 0.000 2.166 175 N HA -0.020 4.720 4.740 0.000 0.000 0.186 175 N C 1.822 177.332 175.510 -0.000 0.000 1.019 175 N CA 0.930 53.980 53.050 -0.000 0.000 0.856 175 N CB -0.131 38.356 38.487 -0.000 0.000 0.993 175 N HN 0.445 nan 8.380 nan 0.000 0.426 176 K N 0.743 121.143 120.400 -0.000 0.000 2.057 176 K HA 0.043 4.363 4.320 0.000 0.000 0.206 176 K C 2.091 178.691 176.600 -0.000 0.000 1.050 176 K CA 1.083 57.370 56.287 -0.000 0.000 0.935 176 K CB -0.143 32.356 32.500 -0.000 0.000 0.715 176 K HN 0.101 nan 8.250 nan 0.000 0.439 177 A N 1.207 124.026 122.820 -0.000 0.000 1.892 177 A HA -0.171 4.149 4.320 0.000 0.000 0.218 177 A C 2.383 179.966 177.584 -0.000 0.000 1.188 177 A CA 1.783 53.820 52.037 -0.001 0.000 0.631 177 A CB -0.841 18.159 19.000 -0.000 0.000 0.822 177 A HN 0.089 nan 8.150 nan 0.000 0.447 178 V N -0.535 119.379 119.914 -0.000 0.000 2.407 178 V HA -0.210 3.910 4.120 0.000 0.000 0.248 178 V C 2.539 178.633 176.094 -0.000 0.000 1.055 178 V CA 1.834 64.134 62.300 -0.000 0.000 1.049 178 V CB -0.707 31.116 31.823 -0.000 0.000 0.662 178 V HN 0.379 nan 8.190 nan 0.000 0.455 179 V N -0.330 119.584 119.914 -0.000 0.000 2.307 179 V HA -0.233 3.887 4.120 0.000 0.000 0.245 179 V C 2.586 178.680 176.094 -0.000 0.000 1.045 179 V CA 2.307 64.607 62.300 -0.000 0.000 1.024 179 V CB -0.621 31.202 31.823 -0.000 0.000 0.651 179 V HN 0.546 nan 8.190 nan 0.000 0.449 180 S N -0.004 115.695 115.700 -0.000 0.000 2.359 180 S HA -0.211 4.259 4.470 0.000 0.000 0.224 180 S C 1.881 176.480 174.600 -0.001 0.000 1.035 180 S CA 1.938 60.138 58.200 -0.001 0.000 1.018 180 S CB -0.437 62.762 63.200 -0.001 0.000 0.876 180 S HN 0.432 nan 8.310 nan 0.000 0.448 181 L N 1.646 122.868 121.223 -0.001 0.000 2.093 181 L HA -0.011 4.329 4.340 0.000 0.000 0.208 181 L C 2.185 179.055 176.870 -0.001 0.000 1.085 181 L CA 1.626 56.466 54.840 -0.001 0.000 0.755 181 L CB -0.906 41.152 42.059 -0.001 0.000 0.904 181 L HN 0.147 nan 8.230 nan 0.000 0.435 182 S N 0.178 115.878 115.700 -0.000 0.000 2.368 182 S HA -0.152 4.318 4.470 0.000 0.000 0.225 182 S C 1.724 176.324 174.600 -0.000 0.000 1.030 182 S CA 1.381 59.581 58.200 -0.000 0.000 0.999 182 S CB -0.570 62.630 63.200 0.000 0.000 0.844 182 S HN 0.557 nan 8.310 nan 0.000 0.459 183 N N 1.469 120.169 118.700 -0.000 0.000 2.188 183 N HA -0.050 4.690 4.740 0.000 0.000 0.184 183 N C 1.949 177.459 175.510 -0.001 0.000 1.018 183 N CA 1.260 54.309 53.050 -0.000 0.000 0.858 183 N CB -0.871 37.616 38.487 -0.001 0.000 0.989 183 N HN 0.492 nan 8.380 nan 0.000 0.426 184 G N 1.044 109.844 108.800 -0.001 0.000 2.421 184 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 184 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 184 G C 1.713 176.612 174.900 -0.001 0.000 1.171 184 G CA 0.705 45.804 45.100 -0.001 0.000 0.775 184 G HN 0.192 nan 8.290 nan 0.000 0.543 185 V N 0.758 120.672 119.914 -0.001 0.000 2.427 185 V HA -0.160 3.960 4.120 0.000 0.000 0.248 185 V C 3.007 179.101 176.094 0.000 0.000 1.051 185 V CA 2.080 64.380 62.300 -0.000 0.000 1.048 185 V CB -0.226 31.597 31.823 0.000 0.000 0.666 185 V HN 0.473 nan 8.190 nan 0.000 0.456 186 S N -0.327 115.373 115.700 0.000 0.000 2.382 186 S HA -0.164 4.306 4.470 0.000 0.000 0.228 186 S C 1.953 176.554 174.600 0.001 0.000 1.027 186 S CA 1.854 60.054 58.200 0.001 0.000 0.991 186 S CB -0.137 63.063 63.200 0.001 0.000 0.823 186 S HN 0.360 nan 8.310 nan 0.000 0.469 187 V N 1.754 121.668 119.914 -0.000 0.000 2.379 187 V HA -0.069 4.051 4.120 0.000 0.000 0.245 187 V C 2.376 178.469 176.094 -0.001 0.000 1.044 187 V CA 1.590 63.889 62.300 -0.001 0.000 1.036 187 V CB -0.680 31.142 31.823 -0.002 0.000 0.664 187 V HN 0.477 nan 8.190 nan 0.000 0.453 188 L N 0.200 121.422 121.223 -0.002 0.000 2.042 188 L HA -0.159 4.181 4.340 0.000 0.000 0.210 188 L C 2.435 179.305 176.870 -0.000 0.000 1.076 188 L CA 2.424 57.263 54.840 -0.002 0.000 0.749 188 L CB -1.057 41.001 42.059 -0.002 0.000 0.893 188 L HN 0.347 nan 8.230 nan 0.000 0.432 189 T N -1.527 113.028 114.554 0.001 0.000 2.720 189 T HA -0.204 4.146 4.350 0.000 0.000 0.268 189 T C 2.079 176.782 174.700 0.004 0.000 1.037 189 T CA 1.656 63.757 62.100 0.003 0.000 1.144 189 T CB -0.404 68.466 68.868 0.003 0.000 0.864 189 T HN 0.454 nan 8.240 nan 0.000 0.444 190 S N 0.352 116.054 115.700 0.004 0.000 2.383 190 S HA -0.111 4.359 4.470 0.000 0.000 0.227 190 S C 2.053 176.656 174.600 0.006 0.000 1.026 190 S CA 0.930 59.133 58.200 0.005 0.000 0.981 190 S CB -0.158 63.045 63.200 0.004 0.000 0.818 190 S HN 0.232 nan 8.310 nan 0.000 0.472 191 K N 1.067 121.468 120.400 0.002 0.000 2.097 191 K HA 0.054 4.374 4.320 0.000 0.000 0.205 191 K C 2.116 178.717 176.600 0.002 0.000 1.050 191 K CA 0.905 57.191 56.287 -0.002 0.000 0.938 191 K CB -1.137 31.359 32.500 -0.008 0.000 0.718 191 K HN 0.340 nan 8.250 nan 0.000 0.442 192 V N 1.703 121.619 119.914 0.004 0.000 2.295 192 V HA -0.224 3.896 4.120 0.000 0.000 0.246 192 V C 2.378 178.481 176.094 0.015 0.000 1.049 192 V CA 1.376 63.681 62.300 0.008 0.000 1.024 192 V CB -0.492 31.335 31.823 0.007 0.000 0.648 192 V HN 0.135 nan 8.190 nan 0.000 0.447 193 L N 0.288 121.520 121.223 0.015 0.000 2.083 193 L HA -0.155 4.185 4.340 0.000 0.000 0.209 193 L C 1.978 178.867 176.870 0.032 0.000 1.083 193 L CA 1.983 56.835 54.840 0.021 0.000 0.752 193 L CB -0.849 41.220 42.059 0.017 0.000 0.899 193 L HN 0.285 nan 8.230 nan 0.000 0.433 194 D N -0.682 119.736 120.400 0.030 0.000 2.117 194 D HA -0.176 4.464 4.640 0.000 0.000 0.197 194 D C 2.335 178.677 176.300 0.070 0.000 0.987 194 D CA 1.323 55.349 54.000 0.044 0.000 0.829 194 D CB -0.140 40.673 40.800 0.023 0.000 0.961 194 D HN 0.335 nan 8.370 nan 0.000 0.460 195 L N 0.631 121.882 121.223 0.046 0.000 2.017 195 L HA -0.172 4.168 4.340 0.000 0.000 0.208 195 L C 2.488 179.417 176.870 0.097 0.000 1.073 195 L CA 1.112 55.988 54.840 0.061 0.000 0.745 195 L CB -0.417 41.657 42.059 0.026 0.000 0.894 195 L HN 0.017 nan 8.230 nan 0.000 0.432 196 K N 0.499 120.937 120.400 0.063 0.000 2.063 196 K HA -0.215 4.105 4.320 0.000 0.000 0.208 196 K C 1.698 178.334 176.600 0.060 0.000 1.048 196 K CA 1.793 58.112 56.287 0.054 0.000 0.928 196 K CB -0.302 32.218 32.500 0.033 0.000 0.713 196 K HN 0.322 nan 8.250 nan 0.000 0.442 197 N N 0.094 118.834 118.700 0.067 0.000 2.244 197 N HA -0.148 4.592 4.740 0.000 0.000 0.183 197 N C 1.712 177.265 175.510 0.071 0.000 1.016 197 N CA 0.814 53.898 53.050 0.056 0.000 0.866 197 N CB -0.460 38.059 38.487 0.053 0.000 0.980 197 N HN 0.276 nan 8.380 nan 0.000 0.430 198 Y N 1.782 122.082 120.300 -0.000 0.000 2.114 198 Y HA -0.051 4.499 4.550 -0.000 0.000 0.284 198 Y C 2.221 178.121 175.900 -0.000 0.000 1.143 198 Y CA 1.334 59.434 58.100 -0.000 0.000 1.135 198 Y CB -0.378 38.082 38.460 -0.000 0.000 0.980 198 Y HN -0.070 nan 8.280 nan 0.000 0.499 199 I N 0.035 120.677 120.570 0.120 0.000 2.163 199 I HA -0.348 3.822 4.170 0.000 0.000 0.243 199 I C 2.419 178.511 176.117 -0.040 0.000 1.085 199 I CA 1.938 63.261 61.300 0.038 0.000 1.347 199 I CB -0.564 37.479 38.000 0.071 0.000 1.044 199 I HN 0.348 nan 8.210 nan 0.000 0.408 200 D N 1.301 121.688 120.400 -0.022 0.000 2.084 200 D HA -0.188 4.452 4.640 0.000 0.000 0.194 200 D C 2.041 178.304 176.300 -0.062 0.000 0.990 200 D CA 1.625 55.606 54.000 -0.032 0.000 0.826 200 D CB 0.119 40.912 40.800 -0.011 0.000 0.971 200 D HN 0.296 nan 8.370 nan 0.000 0.453 201 K N -0.805 119.546 120.400 -0.082 0.000 2.314 201 K HA 0.039 4.359 4.320 0.000 0.000 0.198 201 K C 2.179 178.682 176.600 -0.161 0.000 1.045 201 K CA 0.384 56.614 56.287 -0.096 0.000 0.988 201 K CB 0.454 32.916 32.500 -0.063 0.000 0.783 201 K HN 0.117 nan 8.250 nan 0.000 0.484 202 Q N -0.054 119.567 119.800 -0.298 0.000 2.499 202 Q HA 0.079 4.419 4.340 0.000 0.000 0.213 202 Q C 2.038 177.832 176.000 -0.344 0.000 0.929 202 Q CA 0.361 55.919 55.803 -0.408 0.000 0.904 202 Q CB -0.222 28.018 28.738 -0.830 0.000 1.052 202 Q HN 0.101 nan 8.270 nan 0.000 0.589 203 L N 1.236 122.238 121.223 -0.369 0.000 2.007 203 L HA -0.048 4.292 4.340 0.000 0.000 0.205 203 L C 2.287 179.100 176.870 -0.094 0.000 1.073 203 L CA 1.456 56.189 54.840 -0.178 0.000 0.744 203 L CB -0.939 41.068 42.059 -0.086 0.000 0.898 203 L HN 0.125 nan 8.230 nan 0.000 0.435 204 L N -0.478 120.698 121.223 -0.078 0.000 1.997 204 L HA -0.242 4.098 4.340 0.000 0.000 0.216 204 L C -0.001 176.842 176.870 -0.046 0.000 1.074 204 L CA 1.788 56.600 54.840 -0.047 0.000 0.763 204 L CB -2.191 39.845 42.059 -0.038 0.000 0.890 204 L HN 0.252 nan 8.230 nan 0.000 0.434 205 P HA -0.221 nan 4.420 nan 0.000 0.216 205 P C 1.780 179.057 177.300 -0.039 0.000 1.157 205 P CA 1.721 64.792 63.100 -0.047 0.000 0.880 205 P CB 0.001 31.666 31.700 -0.058 0.000 0.791 206 I N -1.788 118.754 120.570 -0.046 0.000 2.928 206 I HA -0.101 4.069 4.170 0.000 0.000 0.266 206 I C 1.472 177.576 176.117 -0.022 0.000 1.234 206 I CA 0.734 62.014 61.300 -0.032 0.000 1.483 206 I CB -0.254 37.725 38.000 -0.035 0.000 1.097 206 I HN -0.202 nan 8.210 nan 0.000 0.455 207 V N 1.565 121.466 119.914 -0.022 0.000 3.592 207 V HA -0.039 4.081 4.120 0.000 0.000 0.272 207 V C 1.390 177.477 176.094 -0.011 0.000 1.228 207 V CA 1.014 63.306 62.300 -0.013 0.000 1.173 207 V CB -0.999 30.817 31.823 -0.011 0.000 0.873 207 V HN 0.490 nan 8.190 nan 0.000 0.476 208 N N 0.154 118.846 118.700 -0.014 0.000 2.503 208 N HA 0.067 4.807 4.740 0.000 0.000 0.210 208 N C 1.015 176.520 175.510 -0.010 0.000 1.077 208 N CA 0.055 53.098 53.050 -0.011 0.000 0.855 208 N CB 0.443 38.923 38.487 -0.013 0.000 1.323 208 N HN 0.600 nan 8.380 nan 0.000 0.452 209 K N 0.000 120.393 120.400 -0.011 0.000 0.000 209 K HA 0.000 4.320 4.320 0.000 0.000 0.000 209 K CA 0.000 56.282 56.287 -0.009 0.000 0.000 209 K CB 0.000 32.494 32.500 -0.010 0.000 0.000 209 K HN 0.000 nan 8.250 nan 0.000 0.000