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_M DATA FIRST_RESID 160 DATA SEQUENCE LEGEVNKIKS ALLSTNKAVV SLSNGVSVLT SKVLDLKNYI DKQLLPI 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 -0.250 119.950 120.200 -0.000 0.000 2.102 161 E HA 0.120 4.470 4.350 0.000 0.000 0.190 161 E C 1.889 178.489 176.600 -0.000 0.000 0.971 161 E CA 1.669 58.069 56.400 -0.000 0.000 0.821 161 E CB -0.372 29.328 29.700 -0.000 0.000 0.777 161 E HN 0.326 nan 8.360 nan 0.000 0.460 162 G N 0.275 109.075 108.800 -0.000 0.000 2.448 162 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 162 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 162 G C 1.312 176.212 174.900 -0.000 0.000 1.135 162 G CA 0.546 45.646 45.100 -0.000 0.000 0.784 162 G HN 0.152 nan 8.290 nan 0.000 0.543 163 E N 0.673 120.873 120.200 -0.000 0.000 2.107 163 E HA -0.038 4.312 4.350 0.000 0.000 0.191 163 E C 2.794 179.394 176.600 -0.000 0.000 0.982 163 E CA 0.339 56.739 56.400 -0.000 0.000 0.809 163 E CB -0.677 29.023 29.700 -0.000 0.000 0.756 163 E HN 0.292 nan 8.360 nan 0.000 0.459 164 V N 2.487 122.401 119.914 -0.000 0.000 2.407 164 V HA -0.242 3.878 4.120 0.000 0.000 0.248 164 V C 2.164 178.258 176.094 -0.000 0.000 1.055 164 V CA 1.576 63.876 62.300 -0.000 0.000 1.049 164 V CB -0.510 31.313 31.823 -0.000 0.000 0.662 164 V HN 0.264 nan 8.190 nan 0.000 0.455 165 N N 0.172 118.872 118.700 -0.000 0.000 2.120 165 N HA -0.164 4.576 4.740 0.000 0.000 0.188 165 N C 1.882 177.392 175.510 -0.000 0.000 1.024 165 N CA 1.427 54.477 53.050 -0.000 0.000 0.852 165 N CB -0.106 38.381 38.487 -0.000 0.000 1.003 165 N HN 0.545 nan 8.380 nan 0.000 0.424 166 K N 0.643 121.043 120.400 -0.000 0.000 2.025 166 K HA -0.008 4.312 4.320 0.000 0.000 0.207 166 K C 2.186 178.786 176.600 -0.000 0.000 1.049 166 K CA 0.827 57.114 56.287 -0.000 0.000 0.933 166 K CB -0.106 32.393 32.500 -0.000 0.000 0.714 166 K HN 0.157 nan 8.250 nan 0.000 0.438 167 I N 1.564 122.134 120.570 -0.000 0.000 2.264 167 I HA -0.310 3.860 4.170 0.000 0.000 0.248 167 I C 2.598 178.715 176.117 -0.000 0.000 1.111 167 I CA 1.268 62.568 61.300 -0.000 0.000 1.382 167 I CB -0.262 37.738 38.000 -0.000 0.000 1.060 167 I HN 0.207 nan 8.210 nan 0.000 0.418 168 K N 0.792 121.192 120.400 -0.000 0.000 2.147 168 K HA -0.143 4.177 4.320 0.000 0.000 0.205 168 K C 2.158 178.757 176.600 -0.000 0.000 1.049 168 K CA 1.591 57.878 56.287 -0.000 0.000 0.936 168 K CB 0.065 32.565 32.500 -0.000 0.000 0.722 168 K HN 0.144 nan 8.250 nan 0.000 0.446 169 S N 0.320 116.020 115.700 -0.000 0.000 2.414 169 S HA -0.012 4.458 4.470 0.000 0.000 0.227 169 S C 1.904 176.504 174.600 -0.000 0.000 1.022 169 S CA 0.819 59.019 58.200 -0.000 0.000 0.958 169 S CB -0.005 63.195 63.200 -0.000 0.000 0.797 169 S HN 0.508 nan 8.310 nan 0.000 0.493 170 A N 1.682 124.502 122.820 -0.000 0.000 1.855 170 A HA 0.024 4.344 4.320 0.000 0.000 0.215 170 A C 2.076 179.660 177.584 -0.000 0.000 1.191 170 A CA 1.039 53.076 52.037 -0.000 0.000 0.613 170 A CB -0.872 18.128 19.000 -0.000 0.000 0.829 170 A HN 0.441 nan 8.150 nan 0.000 0.442 171 L N -0.416 120.807 121.223 -0.000 0.000 2.043 171 L HA -0.205 4.135 4.340 0.000 0.000 0.212 171 L C 2.499 179.369 176.870 -0.000 0.000 1.075 171 L CA 1.500 56.340 54.840 -0.000 0.000 0.752 171 L CB -0.328 41.731 42.059 -0.000 0.000 0.891 171 L HN 0.442 nan 8.230 nan 0.000 0.432 172 L N -0.743 120.480 121.223 -0.000 0.000 2.131 172 L HA -0.214 4.126 4.340 0.000 0.000 0.210 172 L C 2.773 179.643 176.870 -0.000 0.000 1.092 172 L CA 1.505 56.345 54.840 -0.000 0.000 0.759 172 L CB -0.498 41.561 42.059 -0.000 0.000 0.903 172 L HN 0.427 nan 8.230 nan 0.000 0.435 173 S N -2.182 113.518 115.700 -0.000 0.000 2.406 173 S HA -0.115 4.355 4.470 0.000 0.000 0.224 173 S C 1.944 176.543 174.600 -0.000 0.000 1.030 173 S CA 1.063 59.263 58.200 -0.000 0.000 0.958 173 S CB -0.424 62.776 63.200 -0.000 0.000 0.811 173 S HN 0.262 nan 8.310 nan 0.000 0.489 174 T N 3.149 117.703 114.554 -0.000 0.000 2.720 174 T HA -0.050 4.300 4.350 0.000 0.000 0.268 174 T C 1.686 176.385 174.700 -0.000 0.000 1.037 174 T CA 1.689 63.789 62.100 -0.000 0.000 1.144 174 T CB -0.621 68.246 68.868 -0.000 0.000 0.864 174 T HN 0.433 nan 8.240 nan 0.000 0.444 175 N N 0.879 119.579 118.700 -0.000 0.000 2.289 175 N HA -0.006 4.734 4.740 0.000 0.000 0.184 175 N C 1.786 177.296 175.510 -0.000 0.000 1.016 175 N CA 0.846 53.896 53.050 -0.000 0.000 0.872 175 N CB -0.120 38.367 38.487 -0.000 0.000 0.973 175 N HN 0.436 nan 8.380 nan 0.000 0.433 176 K N 0.493 120.893 120.400 -0.000 0.000 2.103 176 K HA 0.078 4.398 4.320 0.000 0.000 0.204 176 K C 2.015 178.615 176.600 -0.000 0.000 1.052 176 K CA 0.933 57.220 56.287 -0.000 0.000 0.945 176 K CB -0.054 32.446 32.500 -0.000 0.000 0.722 176 K HN 0.102 nan 8.250 nan 0.000 0.443 177 A N 1.114 123.933 122.820 -0.000 0.000 1.865 177 A HA -0.159 4.161 4.320 0.000 0.000 0.217 177 A C 2.350 179.934 177.584 -0.000 0.000 1.191 177 A CA 1.681 53.718 52.037 -0.001 0.000 0.623 177 A CB -0.856 18.143 19.000 -0.000 0.000 0.826 177 A HN 0.070 nan 8.150 nan 0.000 0.444 178 V N -0.306 119.607 119.914 -0.000 0.000 2.392 178 V HA -0.237 3.883 4.120 0.000 0.000 0.249 178 V C 2.552 178.646 176.094 -0.000 0.000 1.059 178 V CA 1.975 64.275 62.300 -0.000 0.000 1.051 178 V CB -0.781 31.042 31.823 -0.000 0.000 0.658 178 V HN 0.378 nan 8.190 nan 0.000 0.455 179 V N -0.619 119.295 119.914 -0.000 0.000 2.358 179 V HA -0.236 3.884 4.120 0.000 0.000 0.246 179 V C 2.630 178.724 176.094 -0.000 0.000 1.047 179 V CA 2.221 64.521 62.300 -0.000 0.000 1.035 179 V CB -0.575 31.248 31.823 -0.000 0.000 0.658 179 V HN 0.609 nan 8.190 nan 0.000 0.452 180 S N -0.107 115.593 115.700 -0.001 0.000 2.353 180 S HA -0.218 4.252 4.470 0.000 0.000 0.222 180 S C 1.989 176.588 174.600 -0.001 0.000 1.035 180 S CA 2.080 60.279 58.200 -0.001 0.000 1.025 180 S CB -0.402 62.797 63.200 -0.001 0.000 0.902 180 S HN 0.390 nan 8.310 nan 0.000 0.440 181 L N 1.726 122.948 121.223 -0.001 0.000 2.042 181 L HA -0.035 4.305 4.340 0.000 0.000 0.210 181 L C 2.455 179.324 176.870 -0.000 0.000 1.076 181 L CA 2.157 56.997 54.840 -0.001 0.000 0.749 181 L CB -1.168 40.890 42.059 -0.001 0.000 0.893 181 L HN 0.278 nan 8.230 nan 0.000 0.432 182 S N -0.094 115.606 115.700 -0.000 0.000 2.368 182 S HA -0.149 4.321 4.470 0.000 0.000 0.225 182 S C 1.714 176.314 174.600 -0.000 0.000 1.030 182 S CA 1.327 59.528 58.200 -0.000 0.000 0.999 182 S CB -0.506 62.694 63.200 0.000 0.000 0.844 182 S HN 0.566 nan 8.310 nan 0.000 0.459 183 N N 1.340 120.039 118.700 -0.000 0.000 2.188 183 N HA -0.050 4.690 4.740 0.000 0.000 0.184 183 N C 1.951 177.460 175.510 -0.001 0.000 1.018 183 N CA 1.215 54.264 53.050 -0.000 0.000 0.858 183 N CB -0.799 37.687 38.487 -0.001 0.000 0.989 183 N HN 0.473 nan 8.380 nan 0.000 0.426 184 G N 1.492 110.291 108.800 -0.001 0.000 2.484 184 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 184 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 184 G C 1.715 176.614 174.900 -0.001 0.000 1.219 184 G CA 0.972 46.071 45.100 -0.001 0.000 0.791 184 G HN 0.167 nan 8.290 nan 0.000 0.550 185 V N 0.937 120.850 119.914 -0.001 0.000 2.370 185 V HA -0.235 3.885 4.120 0.000 0.000 0.252 185 V C 3.042 179.136 176.094 0.000 0.000 1.068 185 V CA 2.345 64.645 62.300 -0.000 0.000 1.061 185 V CB -0.611 31.212 31.823 0.000 0.000 0.656 185 V HN 0.488 nan 8.190 nan 0.000 0.455 186 S N -0.628 115.072 115.700 0.000 0.000 2.368 186 S HA -0.152 4.318 4.470 0.000 0.000 0.225 186 S C 1.941 176.542 174.600 0.000 0.000 1.030 186 S CA 1.802 60.002 58.200 0.001 0.000 0.999 186 S CB -0.141 63.059 63.200 0.001 0.000 0.844 186 S HN 0.363 nan 8.310 nan 0.000 0.459 187 V N 1.973 121.887 119.914 -0.001 0.000 2.358 187 V HA -0.086 4.034 4.120 0.000 0.000 0.246 187 V C 2.408 178.501 176.094 -0.002 0.000 1.047 187 V CA 1.629 63.928 62.300 -0.001 0.000 1.035 187 V CB -0.723 31.098 31.823 -0.002 0.000 0.658 187 V HN 0.466 nan 8.190 nan 0.000 0.452 188 L N 0.303 121.525 121.223 -0.002 0.000 2.012 188 L HA -0.173 4.167 4.340 0.000 0.000 0.210 188 L C 2.497 179.367 176.870 0.000 0.000 1.073 188 L CA 2.548 57.387 54.840 -0.002 0.000 0.748 188 L CB -1.176 40.882 42.059 -0.002 0.000 0.891 188 L HN 0.352 nan 8.230 nan 0.000 0.431 189 T N -0.742 113.812 114.554 0.001 0.000 2.737 189 T HA -0.194 4.156 4.350 0.000 0.000 0.269 189 T C 2.016 176.719 174.700 0.004 0.000 1.040 189 T CA 1.691 63.793 62.100 0.003 0.000 1.142 189 T CB -0.506 68.364 68.868 0.003 0.000 0.861 189 T HN 0.700 nan 8.240 nan 0.000 0.456 190 S N 1.145 116.847 115.700 0.003 0.000 2.406 190 S HA -0.017 4.453 4.470 0.000 0.000 0.228 190 S C 1.938 176.541 174.600 0.005 0.000 1.020 190 S CA 0.471 58.674 58.200 0.005 0.000 0.965 190 S CB -0.149 63.053 63.200 0.004 0.000 0.798 190 S HN 0.258 nan 8.310 nan 0.000 0.488 191 K N 1.296 121.696 120.400 0.001 0.000 2.103 191 K HA 0.182 4.502 4.320 0.000 0.000 0.204 191 K C 2.230 178.832 176.600 0.003 0.000 1.052 191 K CA 0.936 57.222 56.287 -0.002 0.000 0.945 191 K CB -1.072 31.423 32.500 -0.008 0.000 0.722 191 K HN 0.365 nan 8.250 nan 0.000 0.443 192 V N 1.904 121.821 119.914 0.005 0.000 2.332 192 V HA -0.223 3.897 4.120 0.000 0.000 0.248 192 V C 2.359 178.463 176.094 0.017 0.000 1.055 192 V CA 1.317 63.623 62.300 0.009 0.000 1.038 192 V CB -0.468 31.360 31.823 0.008 0.000 0.651 192 V HN 0.143 nan 8.190 nan 0.000 0.450 193 L N 0.300 121.532 121.223 0.016 0.000 2.141 193 L HA -0.136 4.204 4.340 0.000 0.000 0.209 193 L C 1.933 178.823 176.870 0.033 0.000 1.094 193 L CA 1.946 56.799 54.840 0.021 0.000 0.763 193 L CB -0.834 41.235 42.059 0.017 0.000 0.908 193 L HN 0.292 nan 8.230 nan 0.000 0.437 194 D N -0.571 119.848 120.400 0.031 0.000 2.117 194 D HA -0.160 4.480 4.640 0.000 0.000 0.198 194 D C 2.328 178.674 176.300 0.076 0.000 0.982 194 D CA 1.437 55.464 54.000 0.045 0.000 0.828 194 D CB -0.206 40.605 40.800 0.019 0.000 0.967 194 D HN 0.336 nan 8.370 nan 0.000 0.464 195 L N 0.636 121.890 121.223 0.052 0.000 2.046 195 L HA -0.154 4.186 4.340 0.000 0.000 0.208 195 L C 2.447 179.380 176.870 0.105 0.000 1.077 195 L CA 1.038 55.922 54.840 0.074 0.000 0.747 195 L CB -0.411 41.669 42.059 0.036 0.000 0.896 195 L HN 0.031 nan 8.230 nan 0.000 0.432 196 K N 0.381 120.822 120.400 0.068 0.000 2.097 196 K HA -0.153 4.167 4.320 0.000 0.000 0.205 196 K C 1.674 178.309 176.600 0.058 0.000 1.050 196 K CA 1.302 57.622 56.287 0.055 0.000 0.938 196 K CB -0.118 32.402 32.500 0.033 0.000 0.718 196 K HN 0.309 nan 8.250 nan 0.000 0.442 197 N N 0.250 118.991 118.700 0.068 0.000 2.188 197 N HA -0.156 4.584 4.740 0.000 0.000 0.184 197 N C 1.716 177.269 175.510 0.070 0.000 1.018 197 N CA 0.853 53.937 53.050 0.057 0.000 0.858 197 N CB -0.404 38.117 38.487 0.057 0.000 0.989 197 N HN 0.255 nan 8.380 nan 0.000 0.426 198 Y N 1.630 121.930 120.300 -0.000 0.000 2.200 198 Y HA 0.007 4.557 4.550 -0.000 0.000 0.290 198 Y C 2.167 178.067 175.900 -0.000 0.000 1.137 198 Y CA 1.182 59.282 58.100 -0.000 0.000 1.163 198 Y CB -0.220 38.240 38.460 -0.000 0.000 0.988 198 Y HN -0.040 nan 8.280 nan 0.000 0.518 199 I N -0.345 120.267 120.570 0.070 0.000 2.315 199 I HA -0.259 3.911 4.170 0.000 0.000 0.248 199 I C 2.296 178.377 176.117 -0.060 0.000 1.117 199 I CA 1.631 62.932 61.300 0.001 0.000 1.404 199 I CB -0.415 37.616 38.000 0.051 0.000 1.071 199 I HN 0.290 nan 8.210 nan 0.000 0.419 200 D N 1.249 121.626 120.400 -0.039 0.000 2.085 200 D HA -0.156 4.484 4.640 0.000 0.000 0.199 200 D C 2.011 178.268 176.300 -0.072 0.000 0.981 200 D CA 1.306 55.281 54.000 -0.042 0.000 0.834 200 D CB 0.198 40.988 40.800 -0.018 0.000 0.992 200 D HN 0.062 nan 8.370 nan 0.000 0.457 201 K N 0.087 120.436 120.400 -0.083 0.000 2.228 201 K HA 0.006 4.326 4.320 0.000 0.000 0.202 201 K C 2.126 178.634 176.600 -0.154 0.000 1.051 201 K CA 0.769 57.000 56.287 -0.093 0.000 0.960 201 K CB 0.091 32.555 32.500 -0.060 0.000 0.743 201 K HN 0.349 nan 8.250 nan 0.000 0.458 202 Q N -0.262 119.365 119.800 -0.288 0.000 2.514 202 Q HA 0.090 4.430 4.340 0.000 0.000 0.208 202 Q C 2.167 177.962 176.000 -0.341 0.000 0.938 202 Q CA 0.187 55.751 55.803 -0.398 0.000 0.892 202 Q CB -0.395 27.842 28.738 -0.834 0.000 1.050 202 Q HN 0.080 nan 8.270 nan 0.000 0.595 203 L N 1.429 122.419 121.223 -0.389 0.000 2.007 203 L HA -0.058 4.282 4.340 0.000 0.000 0.205 203 L C 2.276 179.082 176.870 -0.107 0.000 1.073 203 L CA 1.441 56.161 54.840 -0.200 0.000 0.744 203 L CB -0.872 41.110 42.059 -0.129 0.000 0.898 203 L HN 0.136 nan 8.230 nan 0.000 0.435 204 L N -0.298 120.870 121.223 -0.091 0.000 2.089 204 L HA -0.222 4.118 4.340 0.000 0.000 0.213 204 L C -0.043 176.796 176.870 -0.052 0.000 1.079 204 L CA 1.481 56.287 54.840 -0.056 0.000 0.758 204 L CB -2.156 39.876 42.059 -0.046 0.000 0.891 204 L HN 0.333 nan 8.230 nan 0.000 0.433 205 P HA -0.015 nan 4.420 nan 0.000 0.223 205 P C 0.725 178.000 177.300 -0.042 0.000 1.151 205 P CA 1.017 64.087 63.100 -0.050 0.000 0.787 205 P CB 0.219 31.885 31.700 -0.057 0.000 0.788 206 I N 0.000 120.541 120.570 -0.048 0.000 0.000 206 I HA 0.000 4.170 4.170 0.000 0.000 0.000 206 I CA 0.000 61.280 61.300 -0.034 0.000 0.000 206 I CB 0.000 37.978 38.000 -0.036 0.000 0.000 206 I HN 0.000 nan 8.210 nan 0.000 0.000