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_G DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPIVN 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 1.404 121.604 120.200 -0.000 0.000 2.085 161 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 161 E C 1.943 178.543 176.600 -0.000 0.000 0.994 161 E CA 1.638 58.038 56.400 -0.000 0.000 0.801 161 E CB -0.093 29.607 29.700 -0.000 0.000 0.743 161 E HN 0.565 nan 8.360 nan 0.000 0.453 162 G N 1.131 109.931 108.800 -0.000 0.000 2.408 162 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 162 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 162 G C 1.323 176.223 174.900 -0.000 0.000 1.150 162 G CA 0.520 45.620 45.100 -0.000 0.000 0.776 162 G HN 0.202 nan 8.290 nan 0.000 0.542 163 E N 0.020 120.219 120.200 -0.000 0.000 2.028 163 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 163 E C 2.739 179.339 176.600 -0.000 0.000 0.988 163 E CA 1.031 57.431 56.400 -0.000 0.000 0.799 163 E CB -0.217 29.483 29.700 -0.000 0.000 0.755 163 E HN 0.241 nan 8.360 nan 0.000 0.447 164 V N 2.358 122.272 119.914 -0.000 0.000 2.469 164 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 164 V C 2.092 178.186 176.094 -0.000 0.000 1.064 164 V CA 1.536 63.836 62.300 -0.000 0.000 1.066 164 V CB -0.559 31.264 31.823 -0.000 0.000 0.667 164 V HN 0.313 nan 8.190 nan 0.000 0.461 165 N N -0.015 118.685 118.700 -0.000 0.000 2.244 165 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 165 N C 1.884 177.394 175.510 -0.000 0.000 1.016 165 N CA 1.109 54.159 53.050 -0.000 0.000 0.866 165 N CB -0.011 38.476 38.487 -0.000 0.000 0.980 165 N HN 0.534 nan 8.380 nan 0.000 0.430 166 K N 0.783 121.183 120.400 -0.000 0.000 2.001 166 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 166 K C 2.164 178.763 176.600 -0.000 0.000 1.048 166 K CA 0.753 57.039 56.287 -0.000 0.000 0.932 166 K CB -0.175 32.325 32.500 -0.000 0.000 0.715 166 K HN 0.175 nan 8.250 nan 0.000 0.437 167 I N 1.586 122.156 120.570 -0.000 0.000 2.248 167 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 167 I C 2.634 178.751 176.117 -0.000 0.000 1.107 167 I CA 1.336 62.636 61.300 -0.000 0.000 1.373 167 I CB -0.267 37.733 38.000 -0.000 0.000 1.055 167 I HN 0.228 nan 8.210 nan 0.000 0.418 168 K N 0.763 121.163 120.400 -0.000 0.000 2.057 168 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 168 K C 2.220 178.820 176.600 -0.000 0.000 1.050 168 K CA 1.681 57.968 56.287 -0.000 0.000 0.935 168 K CB 0.053 32.553 32.500 -0.000 0.000 0.715 168 K HN 0.144 nan 8.250 nan 0.000 0.439 169 S N 0.424 116.124 115.700 -0.000 0.000 2.387 169 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 169 S C 1.959 176.559 174.600 -0.000 0.000 1.026 169 S CA 0.974 59.174 58.200 -0.000 0.000 0.972 169 S CB -0.109 63.091 63.200 -0.000 0.000 0.814 169 S HN 0.512 nan 8.310 nan 0.000 0.477 170 A N 1.436 124.256 122.820 -0.000 0.000 1.898 170 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 170 A C 2.084 179.668 177.584 -0.000 0.000 1.181 170 A CA 0.950 52.986 52.037 -0.000 0.000 0.620 170 A CB -0.726 18.274 19.000 -0.000 0.000 0.819 170 A HN 0.446 nan 8.150 nan 0.000 0.442 171 L N -0.503 120.720 121.223 -0.000 0.000 2.083 171 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 171 L C 2.490 179.360 176.870 -0.000 0.000 1.083 171 L CA 1.218 56.058 54.840 -0.000 0.000 0.752 171 L CB -0.291 41.768 42.059 -0.000 0.000 0.899 171 L HN 0.430 nan 8.230 nan 0.000 0.433 172 L N -1.311 119.912 121.223 -0.000 0.000 2.046 172 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 172 L C 2.639 179.509 176.870 -0.000 0.000 1.077 172 L CA 1.217 56.057 54.840 -0.000 0.000 0.747 172 L CB -0.419 41.640 42.059 -0.000 0.000 0.896 172 L HN 0.191 nan 8.230 nan 0.000 0.432 173 S N -0.998 114.702 115.700 -0.000 0.000 2.368 173 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 173 S C 1.981 176.581 174.600 -0.000 0.000 1.029 173 S CA 1.720 59.920 58.200 -0.000 0.000 0.988 173 S CB -0.172 63.028 63.200 -0.000 0.000 0.838 173 S HN 0.442 nan 8.310 nan 0.000 0.462 174 T N 2.895 117.449 114.554 -0.000 0.000 2.759 174 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 174 T C 1.674 176.374 174.700 -0.000 0.000 1.042 174 T CA 1.235 63.335 62.100 -0.000 0.000 1.140 174 T CB -0.424 68.444 68.868 -0.000 0.000 0.864 174 T HN 0.307 nan 8.240 nan 0.000 0.455 175 N N 1.083 119.783 118.700 -0.000 0.000 2.142 175 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 175 N C 1.852 177.362 175.510 -0.000 0.000 1.023 175 N CA 0.953 54.002 53.050 -0.000 0.000 0.852 175 N CB -0.176 38.311 38.487 -0.000 0.000 0.998 175 N HN 0.455 nan 8.380 nan 0.000 0.424 176 K N 0.857 121.257 120.400 -0.000 0.000 2.097 176 K HA -0.000 4.320 4.320 -0.000 0.000 0.206 176 K C 2.052 178.651 176.600 -0.000 0.000 1.049 176 K CA 1.160 57.447 56.287 -0.000 0.000 0.933 176 K CB -0.136 32.364 32.500 -0.000 0.000 0.717 176 K HN 0.121 nan 8.250 nan 0.000 0.442 177 A N 1.117 123.936 122.820 -0.000 0.000 1.908 177 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 177 A C 2.374 179.958 177.584 -0.000 0.000 1.181 177 A CA 1.526 53.563 52.037 -0.000 0.000 0.627 177 A CB -0.624 18.376 19.000 -0.000 0.000 0.818 177 A HN 0.082 nan 8.150 nan 0.000 0.445 178 V N -0.547 119.367 119.914 -0.000 0.000 2.453 178 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 178 V C 2.545 178.639 176.094 -0.000 0.000 1.048 178 V CA 1.724 64.024 62.300 -0.000 0.000 1.049 178 V CB -0.638 31.185 31.823 -0.000 0.000 0.672 178 V HN 0.367 nan 8.190 nan 0.000 0.457 179 V N 0.282 120.196 119.914 -0.000 0.000 2.295 179 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 179 V C 2.557 178.651 176.094 -0.000 0.000 1.049 179 V CA 2.444 64.744 62.300 -0.000 0.000 1.024 179 V CB -0.739 31.084 31.823 -0.000 0.000 0.648 179 V HN 0.594 nan 8.190 nan 0.000 0.447 180 S N 0.077 115.776 115.700 -0.000 0.000 2.382 180 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 180 S C 1.859 176.459 174.600 -0.001 0.000 1.027 180 S CA 1.498 59.697 58.200 -0.001 0.000 0.991 180 S CB -0.401 62.799 63.200 -0.001 0.000 0.823 180 S HN 0.420 nan 8.310 nan 0.000 0.469 181 L N 2.001 123.224 121.223 -0.001 0.000 2.056 181 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 181 L C 2.190 179.060 176.870 -0.000 0.000 1.078 181 L CA 1.586 56.426 54.840 -0.001 0.000 0.749 181 L CB -1.149 40.910 42.059 -0.000 0.000 0.901 181 L HN 0.142 nan 8.230 nan 0.000 0.433 182 S N 0.388 116.088 115.700 -0.000 0.000 2.353 182 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 182 S C 1.717 176.317 174.600 0.000 0.000 1.035 182 S CA 1.541 59.741 58.200 0.000 0.000 1.025 182 S CB -0.630 62.571 63.200 0.000 0.000 0.902 182 S HN 0.559 nan 8.310 nan 0.000 0.440 183 N N 1.481 120.181 118.700 0.000 0.000 2.149 183 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 183 N C 1.881 177.391 175.510 -0.000 0.000 1.019 183 N CA 1.329 54.379 53.050 -0.000 0.000 0.857 183 N CB -0.925 37.562 38.487 -0.000 0.000 0.997 183 N HN 0.514 nan 8.380 nan 0.000 0.426 184 G N 0.864 109.663 108.800 -0.001 0.000 2.402 184 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 184 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 184 G C 1.729 176.628 174.900 -0.001 0.000 1.162 184 G CA 0.645 45.745 45.100 -0.001 0.000 0.777 184 G HN 0.204 nan 8.290 nan 0.000 0.539 185 V N 0.971 120.885 119.914 -0.000 0.000 2.427 185 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 185 V C 3.040 179.134 176.094 0.001 0.000 1.051 185 V CA 2.126 64.426 62.300 0.000 0.000 1.048 185 V CB -0.327 31.497 31.823 0.000 0.000 0.666 185 V HN 0.512 nan 8.190 nan 0.000 0.456 186 S N -0.116 115.585 115.700 0.001 0.000 2.359 186 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 186 S C 1.993 176.594 174.600 0.001 0.000 1.035 186 S CA 2.096 60.297 58.200 0.001 0.000 1.018 186 S CB -0.239 62.962 63.200 0.001 0.000 0.876 186 S HN 0.325 nan 8.310 nan 0.000 0.448 187 V N 1.750 121.664 119.914 0.000 0.000 2.358 187 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 187 V C 2.470 178.564 176.094 -0.000 0.000 1.047 187 V CA 1.734 64.034 62.300 -0.000 0.000 1.035 187 V CB -0.763 31.060 31.823 -0.001 0.000 0.658 187 V HN 0.530 nan 8.190 nan 0.000 0.452 188 L N 0.042 121.264 121.223 -0.001 0.000 2.083 188 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 188 L C 2.410 179.281 176.870 0.000 0.000 1.083 188 L CA 2.407 57.246 54.840 -0.001 0.000 0.752 188 L CB -0.944 41.114 42.059 -0.002 0.000 0.899 188 L HN 0.346 nan 8.230 nan 0.000 0.433 189 T N -0.844 113.711 114.554 0.002 0.000 2.746 189 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 189 T C 2.036 176.739 174.700 0.005 0.000 1.039 189 T CA 1.629 63.731 62.100 0.003 0.000 1.142 189 T CB -0.450 68.420 68.868 0.004 0.000 0.866 189 T HN 0.692 nan 8.240 nan 0.000 0.444 190 S N 1.597 117.300 115.700 0.005 0.000 2.382 190 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 190 S C 1.963 176.568 174.600 0.008 0.000 1.027 190 S CA 0.680 58.885 58.200 0.007 0.000 0.991 190 S CB -0.260 62.943 63.200 0.006 0.000 0.823 190 S HN 0.228 nan 8.310 nan 0.000 0.469 191 K N 1.304 121.707 120.400 0.004 0.000 2.057 191 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 191 K C 2.264 178.867 176.600 0.005 0.000 1.050 191 K CA 1.003 57.291 56.287 0.001 0.000 0.935 191 K CB -1.207 31.290 32.500 -0.006 0.000 0.715 191 K HN 0.388 nan 8.250 nan 0.000 0.439 192 V N 1.755 121.673 119.914 0.006 0.000 2.343 192 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 192 V C 2.381 178.485 176.094 0.017 0.000 1.051 192 V CA 1.319 63.624 62.300 0.009 0.000 1.036 192 V CB -0.469 31.358 31.823 0.007 0.000 0.654 192 V HN 0.142 nan 8.190 nan 0.000 0.451 193 L N 0.431 121.664 121.223 0.017 0.000 2.046 193 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 193 L C 2.015 178.905 176.870 0.033 0.000 1.077 193 L CA 2.081 56.934 54.840 0.021 0.000 0.747 193 L CB -0.938 41.131 42.059 0.017 0.000 0.896 193 L HN 0.289 nan 8.230 nan 0.000 0.432 194 D N -0.482 119.938 120.400 0.032 0.000 2.116 194 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 194 D C 2.344 178.689 176.300 0.076 0.000 0.998 194 D CA 1.595 55.623 54.000 0.048 0.000 0.836 194 D CB -0.258 40.559 40.800 0.029 0.000 0.951 194 D HN 0.353 nan 8.370 nan 0.000 0.449 195 L N 0.466 121.720 121.223 0.052 0.000 2.017 195 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 195 L C 2.487 179.418 176.870 0.103 0.000 1.073 195 L CA 1.139 56.019 54.840 0.066 0.000 0.745 195 L CB -0.397 41.679 42.059 0.027 0.000 0.894 195 L HN 0.051 nan 8.230 nan 0.000 0.432 196 K N 0.526 120.966 120.400 0.067 0.000 2.009 196 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 196 K C 1.714 178.351 176.600 0.061 0.000 1.049 196 K CA 1.789 58.109 56.287 0.055 0.000 0.929 196 K CB -0.273 32.248 32.500 0.034 0.000 0.714 196 K HN 0.322 nan 8.250 nan 0.000 0.440 197 N N 0.236 118.974 118.700 0.063 0.000 2.223 197 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 197 N C 1.715 177.258 175.510 0.055 0.000 1.016 197 N CA 0.887 53.966 53.050 0.048 0.000 0.863 197 N CB -0.498 38.015 38.487 0.043 0.000 0.983 197 N HN 0.302 nan 8.380 nan 0.000 0.429 198 Y N 1.636 121.936 120.300 -0.000 0.000 2.145 198 Y HA -0.061 4.489 4.550 -0.000 0.000 0.286 198 Y C 2.195 178.095 175.900 -0.000 0.000 1.145 198 Y CA 1.354 59.454 58.100 -0.000 0.000 1.148 198 Y CB -0.307 38.153 38.460 -0.000 0.000 0.981 198 Y HN -0.061 nan 8.280 nan 0.000 0.507 199 I N -0.163 120.479 120.570 0.121 0.000 2.179 199 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 199 I C 2.377 178.470 176.117 -0.040 0.000 1.088 199 I CA 1.745 63.073 61.300 0.047 0.000 1.357 199 I CB -0.528 37.522 38.000 0.082 0.000 1.051 199 I HN 0.311 nan 8.210 nan 0.000 0.409 200 D N 1.423 121.809 120.400 -0.024 0.000 2.078 200 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 200 D C 1.966 178.227 176.300 -0.065 0.000 0.990 200 D CA 1.672 55.651 54.000 -0.033 0.000 0.827 200 D CB 0.173 40.965 40.800 -0.013 0.000 0.975 200 D HN 0.119 nan 8.370 nan 0.000 0.451 201 K N -0.146 120.203 120.400 -0.085 0.000 2.361 201 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 201 K C 2.032 178.539 176.600 -0.156 0.000 1.039 201 K CA 0.578 56.808 56.287 -0.096 0.000 1.001 201 K CB 0.231 32.689 32.500 -0.070 0.000 0.795 201 K HN 0.145 nan 8.250 nan 0.000 0.495 202 Q N -0.665 118.970 119.800 -0.275 0.000 2.606 202 Q HA 0.171 4.511 4.340 -0.000 0.000 0.215 202 Q C 1.949 177.765 176.000 -0.305 0.000 0.908 202 Q CA 0.277 55.855 55.803 -0.375 0.000 0.908 202 Q CB -0.522 27.751 28.738 -0.775 0.000 1.120 202 Q HN 0.142 nan 8.270 nan 0.000 0.628 203 L N 1.341 122.367 121.223 -0.329 0.000 1.988 203 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 203 L C 2.281 179.104 176.870 -0.078 0.000 1.071 203 L CA 1.493 56.244 54.840 -0.148 0.000 0.744 203 L CB -0.883 41.144 42.059 -0.053 0.000 0.893 203 L HN 0.132 nan 8.230 nan 0.000 0.433 204 L N -0.499 120.684 121.223 -0.067 0.000 2.013 204 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 204 L C -0.059 176.787 176.870 -0.041 0.000 1.073 204 L CA 1.564 56.380 54.840 -0.040 0.000 0.753 204 L CB -2.119 39.920 42.059 -0.032 0.000 0.890 204 L HN 0.255 nan 8.230 nan 0.000 0.432 205 P HA -0.201 nan 4.420 nan 0.000 0.217 205 P C 1.715 178.993 177.300 -0.036 0.000 1.151 205 P CA 1.644 64.717 63.100 -0.044 0.000 0.849 205 P CB 0.037 31.703 31.700 -0.056 0.000 0.787 206 I N -2.082 118.464 120.570 -0.040 0.000 3.030 206 I HA -0.076 4.094 4.170 -0.000 0.000 0.270 206 I C 1.456 177.563 176.117 -0.017 0.000 1.211 206 I CA 0.596 61.879 61.300 -0.027 0.000 1.479 206 I CB -0.147 37.835 38.000 -0.029 0.000 1.105 206 I HN -0.238 nan 8.210 nan 0.000 0.447 207 V N 1.437 121.340 119.914 -0.017 0.000 3.592 207 V HA 0.011 4.131 4.120 -0.000 0.000 0.272 207 V C 0.556 176.645 176.094 -0.008 0.000 1.228 207 V CA 0.733 63.028 62.300 -0.009 0.000 1.173 207 V CB -1.529 30.290 31.823 -0.006 0.000 0.873 207 V HN 0.387 nan 8.190 nan 0.000 0.476 208 N N 0.000 118.693 118.700 -0.011 0.000 1.763 208 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 208 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 208 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667