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 3k6t_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXEATVE DATA SEQUENCE YLADLVKEKK HLTLFPHMFS NVERLLDDEI GRVRVALFQT EFPRVEL 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.621 174.600 0.035 0.000 1.055 -1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 -1 S CB 0.000 63.245 63.200 0.076 0.000 0.593 145 A N 3.248 126.156 122.820 0.147 0.000 2.410 145 A HA 0.472 4.760 4.320 -0.053 0.000 0.292 145 A C 0.148 177.826 177.584 0.156 0.000 1.232 145 A CA 0.614 52.768 52.037 0.196 0.000 0.893 145 A CB -0.167 18.925 19.000 0.154 0.000 1.131 145 A HN 0.474 nan 8.150 nan 0.000 0.530 146 T N -1.041 113.632 114.554 0.198 0.000 2.916 146 T HA 0.449 4.767 4.350 -0.053 0.000 0.292 146 T C 0.869 175.646 174.700 0.129 0.000 1.055 146 T CA -0.309 61.874 62.100 0.138 0.000 1.009 146 T CB 1.195 70.141 68.868 0.131 0.000 1.118 146 T HN 0.258 nan 8.240 nan 0.000 0.497 147 V N 0.928 120.889 119.914 0.079 0.000 2.490 147 V HA -0.073 4.015 4.120 -0.053 0.000 0.250 147 V C 2.779 178.902 176.094 0.048 0.000 1.061 147 V CA 2.322 64.654 62.300 0.052 0.000 1.064 147 V CB -0.954 30.890 31.823 0.034 0.000 0.670 147 V HN 1.030 nan 8.190 nan 0.000 0.461 148 E N -0.177 120.064 120.200 0.069 0.000 2.072 148 E HA -0.251 4.067 4.350 -0.053 0.000 0.191 148 E C 2.074 178.727 176.600 0.088 0.000 0.985 148 E CA 1.494 57.934 56.400 0.067 0.000 0.801 148 E CB -0.481 29.265 29.700 0.075 0.000 0.750 148 E HN 0.634 nan 8.360 nan 0.000 0.452 149 Y N 0.450 120.729 120.300 -0.036 0.000 2.128 149 Y HA -0.189 4.355 4.550 -0.009 0.000 0.284 149 Y C 2.012 177.849 175.900 -0.105 0.000 1.154 149 Y CA 1.717 59.748 58.100 -0.115 0.000 1.149 149 Y CB -0.766 37.570 38.460 -0.207 0.000 0.976 149 Y HN 0.238 nan 8.280 nan 0.000 0.505 150 L N 0.707 121.844 121.223 -0.143 0.000 2.012 150 L HA -0.138 4.170 4.340 -0.053 0.000 0.210 150 L C 2.480 179.244 176.870 -0.176 0.000 1.073 150 L CA 2.275 56.989 54.840 -0.210 0.000 0.748 150 L CB -1.499 40.514 42.059 -0.077 0.000 0.891 150 L HN 0.267 nan 8.230 nan 0.000 0.431 151 A N -0.847 121.915 122.820 -0.096 0.000 1.908 151 A HA -0.247 4.041 4.320 -0.053 0.000 0.218 151 A C 2.026 179.547 177.584 -0.104 0.000 1.181 151 A CA 1.993 53.982 52.037 -0.079 0.000 0.627 151 A CB -0.900 18.078 19.000 -0.036 0.000 0.818 151 A HN 0.551 nan 8.150 nan 0.000 0.445 152 D N 0.043 120.381 120.400 -0.103 0.000 2.117 152 D HA -0.117 4.491 4.640 -0.053 0.000 0.197 152 D C 1.983 178.188 176.300 -0.160 0.000 0.987 152 D CA 1.152 55.095 54.000 -0.095 0.000 0.829 152 D CB -0.362 40.418 40.800 -0.033 0.000 0.961 152 D HN 0.479 nan 8.370 nan 0.000 0.460 153 L N 0.284 121.343 121.223 -0.274 0.000 2.046 153 L HA -0.141 4.167 4.340 -0.053 0.000 0.208 153 L C 2.583 179.338 176.870 -0.192 0.000 1.077 153 L CA 0.629 55.303 54.840 -0.275 0.000 0.747 153 L CB -0.474 41.341 42.059 -0.407 0.000 0.896 153 L HN -0.062 nan 8.230 nan 0.000 0.432 154 V N -0.020 119.786 119.914 -0.179 0.000 2.343 154 V HA -0.296 3.792 4.120 -0.053 0.000 0.247 154 V C 2.594 178.583 176.094 -0.176 0.000 1.051 154 V CA 1.735 63.946 62.300 -0.149 0.000 1.036 154 V CB -0.553 31.197 31.823 -0.121 0.000 0.654 154 V HN 0.426 nan 8.190 nan 0.000 0.451 155 K N -0.040 120.244 120.400 -0.194 0.000 2.057 155 K HA -0.221 4.067 4.320 -0.053 0.000 0.207 155 K C 2.138 178.473 176.600 -0.441 0.000 1.049 155 K CA 1.797 57.900 56.287 -0.308 0.000 0.931 155 K CB -0.089 32.276 32.500 -0.226 0.000 0.714 155 K HN 0.576 nan 8.250 nan 0.000 0.440 156 E N 0.332 120.399 120.200 -0.221 0.000 2.106 156 E HA -0.200 4.118 4.350 -0.053 0.000 0.192 156 E C 2.012 178.554 176.600 -0.098 0.000 0.984 156 E CA 0.960 57.300 56.400 -0.100 0.000 0.806 156 E CB 0.038 29.713 29.700 -0.041 0.000 0.750 156 E HN 0.254 nan 8.360 nan 0.000 0.458 157 K N 1.666 121.992 120.400 -0.123 0.000 2.057 157 K HA -0.205 4.083 4.320 -0.053 0.000 0.207 157 K C 2.117 178.663 176.600 -0.091 0.000 1.049 157 K CA 1.347 57.580 56.287 -0.089 0.000 0.931 157 K CB 0.051 32.497 32.500 -0.091 0.000 0.714 157 K HN -0.122 nan 8.250 nan 0.000 0.440 158 K N -0.412 119.893 120.400 -0.158 0.000 2.057 158 K HA -0.159 4.129 4.320 -0.053 0.000 0.206 158 K C 2.075 178.623 176.600 -0.088 0.000 1.050 158 K CA 1.456 57.654 56.287 -0.149 0.000 0.935 158 K CB -0.040 32.336 32.500 -0.207 0.000 0.715 158 K HN 0.290 nan 8.250 nan 0.000 0.439 159 H N 0.621 119.660 119.070 -0.052 0.000 2.387 159 H HA -0.122 4.407 4.556 -0.044 0.000 0.299 159 H C 2.022 177.321 175.328 -0.048 0.000 1.099 159 H CA 1.117 57.133 56.048 -0.054 0.000 1.315 159 H CB -0.264 29.485 29.762 -0.023 0.000 1.380 159 H HN 0.193 nan 8.280 nan 0.000 0.513 160 L N 0.892 122.175 121.223 0.100 0.000 2.275 160 L HA -0.132 4.176 4.340 -0.053 0.000 0.215 160 L C 2.459 179.380 176.870 0.086 0.000 1.119 160 L CA 1.509 56.420 54.840 0.119 0.000 0.790 160 L CB -0.481 41.612 42.059 0.057 0.000 0.919 160 L HN 0.416 nan 8.230 nan 0.000 0.443 161 T N -3.180 111.372 114.554 -0.004 0.000 3.007 161 T HA -0.131 4.187 4.350 -0.053 0.000 0.270 161 T C 1.735 176.372 174.700 -0.106 0.000 1.107 161 T CA 0.376 62.452 62.100 -0.041 0.000 1.118 161 T CB -0.192 68.644 68.868 -0.053 0.000 0.889 161 T HN 0.045 nan 8.240 nan 0.000 0.506 162 L N 0.143 121.225 121.223 -0.235 0.000 2.265 162 L HA 0.247 4.555 4.340 -0.053 0.000 0.215 162 L C 0.305 176.831 176.870 -0.574 0.000 1.117 162 L CA 0.905 55.441 54.840 -0.506 0.000 0.782 162 L CB -1.143 40.389 42.059 -0.879 0.000 0.914 162 L HN 0.364 nan 8.230 nan 0.000 0.441 163 F N -0.237 119.774 119.950 0.101 0.000 2.449 163 F HA 0.382 4.875 4.527 -0.057 0.000 0.329 163 F C -2.043 173.824 175.800 0.111 0.000 1.245 163 F CA -3.175 54.923 58.000 0.163 0.000 1.193 163 F CB -0.236 38.995 39.000 0.385 0.000 1.425 163 F HN -0.123 nan 8.300 nan 0.000 0.544 164 P HA 0.046 nan 4.420 nan 0.000 0.267 164 P C 0.059 177.359 177.300 -0.001 0.000 1.209 164 P CA 0.640 63.705 63.100 -0.059 0.000 0.763 164 P CB 0.136 31.808 31.700 -0.047 0.000 0.816 165 H N 0.982 120.105 119.070 0.088 0.000 2.958 165 H HA -0.161 4.364 4.556 -0.051 0.000 0.274 165 H C 0.553 175.873 175.328 -0.014 0.000 1.184 165 H CA 1.109 57.180 56.048 0.039 0.000 1.143 165 H CB -2.043 27.731 29.762 0.019 0.000 1.297 165 H HN 0.528 nan 8.280 nan 0.000 0.356 166 M N -1.196 118.428 119.600 0.041 0.000 2.367 166 M HA 0.183 4.631 4.480 -0.053 0.000 0.256 166 M C -0.103 175.807 176.300 -0.650 0.000 1.091 166 M CA 0.677 55.811 55.300 -0.276 0.000 1.049 166 M CB 0.704 33.127 32.600 -0.294 0.000 1.406 166 M HN 0.049 nan 8.290 nan 0.000 0.498 167 F N -0.871 119.109 119.950 0.051 0.000 2.627 167 F HA 0.334 4.831 4.527 -0.051 0.000 0.344 167 F C 1.074 176.894 175.800 0.032 0.000 1.505 167 F CA -0.386 57.632 58.000 0.029 0.000 1.111 167 F CB 0.249 39.266 39.000 0.029 0.000 1.585 167 F HN -0.180 nan 8.300 nan 0.000 0.582 168 S N 0.100 115.878 115.700 0.129 0.000 2.368 168 S HA -0.155 4.283 4.470 -0.053 0.000 0.224 168 S C 2.030 176.686 174.600 0.093 0.000 1.029 168 S CA 1.291 59.553 58.200 0.103 0.000 0.988 168 S CB -0.046 63.200 63.200 0.076 0.000 0.838 168 S HN 0.517 nan 8.310 nan 0.000 0.462 169 N N 1.075 119.829 118.700 0.090 0.000 2.216 169 N HA -0.006 4.702 4.740 -0.053 0.000 0.183 169 N C 1.795 177.354 175.510 0.081 0.000 1.017 169 N CA 0.805 53.899 53.050 0.074 0.000 0.861 169 N CB -0.448 38.076 38.487 0.062 0.000 0.986 169 N HN 0.172 nan 8.380 nan 0.000 0.428 170 V N 1.821 121.806 119.914 0.119 0.000 2.332 170 V HA -0.232 3.856 4.120 -0.053 0.000 0.248 170 V C 2.476 178.608 176.094 0.064 0.000 1.055 170 V CA 1.782 64.138 62.300 0.092 0.000 1.038 170 V CB -0.475 31.413 31.823 0.108 0.000 0.651 170 V HN 0.278 nan 8.190 nan 0.000 0.450 171 E N 0.564 120.817 120.200 0.088 0.000 2.077 171 E HA -0.254 4.064 4.350 -0.053 0.000 0.193 171 E C 2.333 178.952 176.600 0.033 0.000 0.989 171 E CA 1.788 58.221 56.400 0.055 0.000 0.800 171 E CB -0.342 29.399 29.700 0.068 0.000 0.746 171 E HN 0.489 nan 8.360 nan 0.000 0.452 172 R N -0.159 120.365 120.500 0.040 0.000 2.073 172 R HA -0.087 4.221 4.340 -0.053 0.000 0.234 172 R C 2.429 178.742 176.300 0.021 0.000 1.134 172 R CA 1.524 57.641 56.100 0.028 0.000 0.952 172 R CB -0.365 29.955 30.300 0.032 0.000 0.850 172 R HN 0.278 nan 8.270 nan 0.000 0.433 173 L N 0.696 121.935 121.223 0.027 0.000 2.046 173 L HA -0.203 4.105 4.340 -0.053 0.000 0.208 173 L C 2.488 179.365 176.870 0.011 0.000 1.077 173 L CA 0.720 55.574 54.840 0.023 0.000 0.747 173 L CB -0.499 41.578 42.059 0.031 0.000 0.896 173 L HN 0.289 nan 8.230 nan 0.000 0.432 174 L N -0.217 121.006 121.223 0.001 0.000 2.056 174 L HA -0.175 4.133 4.340 -0.053 0.000 0.207 174 L C 2.035 178.884 176.870 -0.035 0.000 1.078 174 L CA 1.847 56.672 54.840 -0.024 0.000 0.749 174 L CB -0.696 41.343 42.059 -0.032 0.000 0.901 174 L HN 0.155 nan 8.230 nan 0.000 0.433 175 D N -0.087 120.300 120.400 -0.021 0.000 2.123 175 D HA -0.185 4.423 4.640 -0.053 0.000 0.196 175 D C 1.773 178.062 176.300 -0.018 0.000 0.992 175 D CA 1.427 55.413 54.000 -0.023 0.000 0.833 175 D CB -0.202 40.591 40.800 -0.012 0.000 0.954 175 D HN 0.402 nan 8.370 nan 0.000 0.455 176 D N 0.291 120.688 120.400 -0.005 0.000 2.123 176 D HA -0.165 4.443 4.640 -0.053 0.000 0.196 176 D C 1.997 178.300 176.300 0.005 0.000 0.992 176 D CA 0.991 54.993 54.000 0.004 0.000 0.833 176 D CB -0.196 40.612 40.800 0.014 0.000 0.954 176 D HN 0.222 nan 8.370 nan 0.000 0.455 177 E N 0.430 120.629 120.200 -0.001 0.000 2.106 177 E HA -0.058 4.260 4.350 -0.053 0.000 0.192 177 E C 2.145 178.724 176.600 -0.034 0.000 0.984 177 E CA 0.534 56.936 56.400 0.004 0.000 0.806 177 E CB -0.276 29.425 29.700 0.002 0.000 0.750 177 E HN 0.273 nan 8.360 nan 0.000 0.458 178 I N 0.085 120.613 120.570 -0.069 0.000 2.179 178 I HA -0.199 3.939 4.170 -0.053 0.000 0.242 178 I C 2.355 178.448 176.117 -0.040 0.000 1.088 178 I CA 1.253 62.501 61.300 -0.086 0.000 1.357 178 I CB -0.661 37.286 38.000 -0.089 0.000 1.051 178 I HN 0.290 nan 8.210 nan 0.000 0.409 179 G N 0.584 109.370 108.800 -0.023 0.000 2.446 179 G HA2 -0.297 3.631 3.960 -0.053 0.000 0.217 179 G HA3 -0.297 3.631 3.960 -0.053 0.000 0.217 179 G C 1.784 176.691 174.900 0.011 0.000 1.168 179 G CA 0.785 45.879 45.100 -0.010 0.000 0.771 179 G HN 0.290 nan 8.290 nan 0.000 0.551 180 R N -0.081 120.433 120.500 0.024 0.000 2.081 180 R HA -0.034 4.274 4.340 -0.053 0.000 0.235 180 R C 2.596 178.938 176.300 0.070 0.000 1.131 180 R CA 1.501 57.630 56.100 0.049 0.000 0.960 180 R CB -0.344 29.992 30.300 0.060 0.000 0.856 180 R HN 0.278 nan 8.270 nan 0.000 0.436 181 V N 1.121 121.075 119.914 0.067 0.000 2.358 181 V HA -0.197 3.891 4.120 -0.053 0.000 0.246 181 V C 2.458 178.599 176.094 0.079 0.000 1.047 181 V CA 1.822 64.175 62.300 0.090 0.000 1.035 181 V CB -0.529 31.331 31.823 0.061 0.000 0.658 181 V HN 0.381 nan 8.190 nan 0.000 0.452 182 R N -0.355 120.176 120.500 0.050 0.000 2.081 182 R HA -0.127 4.181 4.340 -0.053 0.000 0.235 182 R C 2.266 178.635 176.300 0.114 0.000 1.131 182 R CA 1.482 57.622 56.100 0.066 0.000 0.960 182 R CB -0.618 29.698 30.300 0.027 0.000 0.856 182 R HN 0.400 nan 8.270 nan 0.000 0.436 183 V N 1.077 121.044 119.914 0.088 0.000 2.343 183 V HA -0.250 3.838 4.120 -0.053 0.000 0.247 183 V C 2.482 178.685 176.094 0.181 0.000 1.051 183 V CA 1.982 64.354 62.300 0.119 0.000 1.036 183 V CB -0.712 31.152 31.823 0.068 0.000 0.654 183 V HN 0.413 nan 8.190 nan 0.000 0.451 184 A N -0.323 122.578 122.820 0.135 0.000 1.902 184 A HA -0.165 4.123 4.320 -0.053 0.000 0.217 184 A C 2.219 179.880 177.584 0.129 0.000 1.181 184 A CA 1.819 53.931 52.037 0.124 0.000 0.623 184 A CB -0.532 18.531 19.000 0.106 0.000 0.818 184 A HN 0.503 nan 8.150 nan 0.000 0.443 185 L N -2.220 119.085 121.223 0.137 0.000 2.017 185 L HA -0.159 4.149 4.340 -0.053 0.000 0.208 185 L C 2.495 179.451 176.870 0.144 0.000 1.073 185 L CA 1.737 56.647 54.840 0.117 0.000 0.745 185 L CB -0.565 41.561 42.059 0.113 0.000 0.894 185 L HN 0.517 nan 8.230 nan 0.000 0.432 186 F N 0.797 120.801 119.950 0.089 0.000 2.134 186 F HA -0.291 4.200 4.527 -0.060 0.000 0.299 186 F C 2.689 178.604 175.800 0.191 0.000 1.097 186 F CA 1.840 59.941 58.000 0.167 0.000 1.264 186 F CB -0.063 39.031 39.000 0.156 0.000 1.001 186 F HN 0.024 nan 8.300 nan 0.000 0.479 187 Q N -0.229 119.722 119.800 0.252 0.000 2.167 187 Q HA -0.122 4.186 4.340 -0.053 0.000 0.202 187 Q C 1.957 177.966 176.000 0.014 0.000 0.970 187 Q CA 2.179 58.070 55.803 0.147 0.000 0.855 187 Q CB -0.381 28.458 28.738 0.169 0.000 0.911 187 Q HN 0.366 nan 8.270 nan 0.000 0.438 188 T N 0.025 114.575 114.554 -0.007 0.000 2.821 188 T HA -0.117 4.201 4.350 -0.053 0.000 0.267 188 T C 1.397 175.996 174.700 -0.167 0.000 1.046 188 T CA 1.323 63.389 62.100 -0.057 0.000 1.139 188 T CB -0.163 68.687 68.868 -0.030 0.000 0.871 188 T HN 0.284 nan 8.240 nan 0.000 0.454 189 E N 0.537 120.572 120.200 -0.275 0.000 2.072 189 E HA 0.009 4.327 4.350 -0.053 0.000 0.191 189 E C -0.241 175.842 176.600 -0.861 0.000 0.985 189 E CA 0.869 56.910 56.400 -0.599 0.000 0.801 189 E CB -0.014 29.243 29.700 -0.739 0.000 0.750 189 E HN 0.499 nan 8.360 nan 0.000 0.452 190 F N -0.319 119.413 119.950 -0.364 0.000 2.550 190 F HA 0.335 4.824 4.527 -0.063 0.000 0.348 190 F C -1.926 173.773 175.800 -0.168 0.000 1.219 190 F CA -2.228 55.587 58.000 -0.308 0.000 1.203 190 F CB 1.717 40.415 39.000 -0.504 0.000 1.436 190 F HN -0.040 nan 8.300 nan 0.000 0.541 191 P HA -0.069 nan 4.420 nan 0.000 0.228 191 P C 1.129 178.459 177.300 0.049 0.000 1.151 191 P CA 1.159 64.271 63.100 0.019 0.000 0.770 191 P CB 0.193 31.887 31.700 -0.009 0.000 0.786 192 R N -1.307 119.234 120.500 0.068 0.000 2.362 192 R HA 0.204 4.512 4.340 -0.053 0.000 0.227 192 R C 0.334 176.680 176.300 0.076 0.000 0.905 192 R CA -0.155 55.982 56.100 0.062 0.000 1.067 192 R CB 0.324 30.656 30.300 0.053 0.000 1.078 192 R HN 0.098 nan 8.270 nan 0.000 0.516 193 V N 2.720 122.699 119.914 0.109 0.000 2.644 193 V HA 0.116 4.204 4.120 -0.053 0.000 0.295 193 V C -0.375 175.797 176.094 0.130 0.000 1.053 193 V CA -0.665 61.711 62.300 0.127 0.000 0.987 193 V CB 1.655 33.594 31.823 0.194 0.000 1.006 193 V HN 0.183 nan 8.190 nan 0.000 0.472 194 E N 7.165 127.424 120.200 0.098 0.000 2.134 194 E HA 0.422 4.740 4.350 -0.053 0.000 0.278 194 E C -1.194 175.446 176.600 0.066 0.000 0.959 194 E CA -0.437 56.008 56.400 0.075 0.000 0.783 194 E CB 1.602 31.329 29.700 0.045 0.000 1.095 194 E HN 0.605 nan 8.360 nan 0.000 0.399 195 L N 0.000 121.263 121.223 0.066 0.000 2.949 195 L HA 0.000 4.308 4.340 -0.053 0.000 0.249 195 L CA 0.000 54.855 54.840 0.025 0.000 0.813 195 L CB 0.000 42.077 42.059 0.030 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502