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 2z5i_1_E DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDM 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 233 G HA2 0.000 nan 3.960 nan 0.000 0.244 233 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 233 G C 0.000 174.912 174.900 0.020 0.000 0.946 233 G CA 0.000 45.107 45.100 0.012 0.000 0.502 234 E N 1.798 122.014 120.200 0.026 0.000 2.441 234 E HA 0.166 4.517 4.350 0.001 0.000 0.212 234 E C 2.121 178.751 176.600 0.049 0.000 0.840 234 E CA -0.233 56.190 56.400 0.039 0.000 1.143 234 E CB 0.602 30.322 29.700 0.034 0.000 1.153 234 E HN 0.438 nan 8.360 nan 0.000 0.539 235 L N 0.907 122.152 121.223 0.037 0.000 2.079 235 L HA -0.195 4.146 4.340 0.001 0.000 0.210 235 L C 2.190 179.089 176.870 0.049 0.000 1.081 235 L CA 0.698 55.562 54.840 0.040 0.000 0.752 235 L CB -0.206 41.870 42.059 0.028 0.000 0.896 235 L HN 0.167 nan 8.230 nan 0.000 0.433 236 L N -0.679 120.567 121.223 0.039 0.000 2.012 236 L HA -0.246 4.095 4.340 0.001 0.000 0.210 236 L C 2.837 179.749 176.870 0.069 0.000 1.073 236 L CA 1.916 56.778 54.840 0.036 0.000 0.748 236 L CB -1.004 41.058 42.059 0.005 0.000 0.891 236 L HN 0.220 nan 8.230 nan 0.000 0.431 237 S N -1.136 114.617 115.700 0.089 0.000 2.368 237 S HA -0.209 4.262 4.470 0.001 0.000 0.224 237 S C 2.096 176.849 174.600 0.255 0.000 1.029 237 S CA 1.362 59.667 58.200 0.176 0.000 0.988 237 S CB -0.039 63.273 63.200 0.186 0.000 0.838 237 S HN 0.370 nan 8.310 nan 0.000 0.462 238 K N 0.915 121.418 120.400 0.172 0.000 2.057 238 K HA -0.021 4.300 4.320 0.001 0.000 0.207 238 K C 2.050 178.723 176.600 0.122 0.000 1.049 238 K CA 1.624 58.000 56.287 0.149 0.000 0.931 238 K CB -0.183 32.369 32.500 0.086 0.000 0.714 238 K HN 0.307 nan 8.250 nan 0.000 0.440 239 N N 0.206 118.963 118.700 0.096 0.000 2.084 239 N HA -0.201 4.540 4.740 0.001 0.000 0.190 239 N C 1.569 177.123 175.510 0.073 0.000 1.030 239 N CA 1.190 54.283 53.050 0.070 0.000 0.849 239 N CB -0.539 37.983 38.487 0.058 0.000 1.012 239 N HN 0.276 nan 8.380 nan 0.000 0.423 240 Y N 1.486 121.748 120.300 -0.064 0.000 2.081 240 Y HA -0.300 4.251 4.550 0.001 0.000 0.280 240 Y C 2.469 178.260 175.900 -0.183 0.000 1.163 240 Y CA 1.833 59.838 58.100 -0.158 0.000 1.135 240 Y CB -0.237 38.062 38.460 -0.268 0.000 0.970 240 Y HN 0.249 nan 8.280 nan 0.000 0.498 241 H N -0.007 118.975 119.070 -0.147 0.000 2.423 241 H HA -0.122 4.435 4.556 0.001 0.000 0.297 241 H C 2.380 177.612 175.328 -0.161 0.000 1.075 241 H CA 1.702 57.607 56.048 -0.238 0.000 1.342 241 H CB -0.308 29.403 29.762 -0.084 0.000 1.395 241 H HN 0.427 nan 8.280 nan 0.000 0.530 242 L N 0.680 121.910 121.223 0.012 0.000 2.046 242 L HA -0.168 4.172 4.340 0.001 0.000 0.208 242 L C 2.453 179.296 176.870 -0.045 0.000 1.077 242 L CA 1.219 56.054 54.840 -0.008 0.000 0.747 242 L CB -0.324 41.742 42.059 0.012 0.000 0.896 242 L HN 0.242 nan 8.230 nan 0.000 0.432 243 E N 0.026 120.184 120.200 -0.070 0.000 2.085 243 E HA -0.217 4.134 4.350 0.001 0.000 0.194 243 E C 1.902 178.433 176.600 -0.115 0.000 0.994 243 E CA 1.311 57.666 56.400 -0.076 0.000 0.801 243 E CB -0.132 29.535 29.700 -0.055 0.000 0.743 243 E HN 0.481 nan 8.360 nan 0.000 0.453 244 N N 0.776 119.352 118.700 -0.208 0.000 2.188 244 N HA -0.161 4.579 4.740 0.001 0.000 0.184 244 N C 1.646 177.098 175.510 -0.096 0.000 1.018 244 N CA 0.836 53.774 53.050 -0.188 0.000 0.858 244 N CB -0.170 38.142 38.487 -0.293 0.000 0.989 244 N HN 0.264 nan 8.380 nan 0.000 0.426 245 E N 0.694 120.850 120.200 -0.073 0.000 2.047 245 E HA -0.094 4.256 4.350 0.001 0.000 0.191 245 E C 1.761 178.341 176.600 -0.033 0.000 0.987 245 E CA 0.762 57.138 56.400 -0.040 0.000 0.799 245 E CB 0.159 29.844 29.700 -0.025 0.000 0.752 245 E HN -0.026 nan 8.360 nan 0.000 0.449 246 V N 1.413 121.307 119.914 -0.033 0.000 2.282 246 V HA -0.351 3.769 4.120 0.001 0.000 0.249 246 V C 2.444 178.523 176.094 -0.025 0.000 1.057 246 V CA 2.086 64.371 62.300 -0.025 0.000 1.032 246 V CB -0.930 30.880 31.823 -0.022 0.000 0.645 246 V HN 0.450 nan 8.190 nan 0.000 0.447 247 A N -0.113 122.687 122.820 -0.033 0.000 1.902 247 A HA -0.226 4.095 4.320 0.001 0.000 0.217 247 A C 2.362 179.932 177.584 -0.023 0.000 1.181 247 A CA 1.923 53.943 52.037 -0.028 0.000 0.623 247 A CB -0.488 18.492 19.000 -0.033 0.000 0.818 247 A HN 0.555 nan 8.150 nan 0.000 0.443 248 R N -0.578 119.906 120.500 -0.026 0.000 2.081 248 R HA -0.016 4.325 4.340 0.001 0.000 0.235 248 R C 2.060 178.351 176.300 -0.014 0.000 1.131 248 R CA 1.399 57.488 56.100 -0.019 0.000 0.960 248 R CB -0.560 29.727 30.300 -0.021 0.000 0.856 248 R HN 0.479 nan 8.270 nan 0.000 0.436 249 L N 0.997 122.210 121.223 -0.015 0.000 2.046 249 L HA -0.194 4.147 4.340 0.001 0.000 0.208 249 L C 2.342 179.206 176.870 -0.010 0.000 1.077 249 L CA 1.513 56.346 54.840 -0.012 0.000 0.747 249 L CB -0.317 41.735 42.059 -0.012 0.000 0.896 249 L HN 0.140 nan 8.230 nan 0.000 0.432 250 K N -0.372 120.021 120.400 -0.012 0.000 2.097 250 K HA -0.164 4.156 4.320 0.001 0.000 0.206 250 K C 2.180 178.774 176.600 -0.009 0.000 1.049 250 K CA 0.985 57.266 56.287 -0.010 0.000 0.933 250 K CB -0.026 32.467 32.500 -0.011 0.000 0.717 250 K HN 0.108 nan 8.250 nan 0.000 0.442 251 K N 0.914 121.309 120.400 -0.009 0.000 2.057 251 K HA -0.109 4.211 4.320 0.001 0.000 0.206 251 K C 2.114 178.712 176.600 -0.004 0.000 1.050 251 K CA 0.741 57.025 56.287 -0.006 0.000 0.935 251 K CB -0.449 32.047 32.500 -0.006 0.000 0.715 251 K HN 0.069 nan 8.250 nan 0.000 0.439 252 L N 1.209 122.429 121.223 -0.004 0.000 1.989 252 L HA -0.171 4.170 4.340 0.001 0.000 0.211 252 L C 2.193 179.062 176.870 -0.001 0.000 1.071 252 L CA 1.510 56.348 54.840 -0.002 0.000 0.749 252 L CB -0.774 41.283 42.059 -0.004 0.000 0.890 252 L HN -0.136 nan 8.230 nan 0.000 0.431 253 V N 0.198 120.110 119.914 -0.003 0.000 2.282 253 V HA -0.365 3.755 4.120 0.001 0.000 0.249 253 V C 2.370 178.463 176.094 -0.001 0.000 1.057 253 V CA 2.122 64.421 62.300 -0.003 0.000 1.032 253 V CB -0.894 30.926 31.823 -0.005 0.000 0.645 253 V HN 0.490 nan 8.190 nan 0.000 0.447 254 D N -0.332 120.066 120.400 -0.004 0.000 2.104 254 D HA -0.197 4.443 4.640 0.001 0.000 0.194 254 D C 2.015 178.317 176.300 0.004 0.000 0.994 254 D CA 1.641 55.638 54.000 -0.004 0.000 0.830 254 D CB -0.455 40.341 40.800 -0.007 0.000 0.959 254 D HN 0.467 nan 8.370 nan 0.000 0.452 255 D N 0.488 120.892 120.400 0.006 0.000 2.084 255 D HA -0.111 4.530 4.640 0.001 0.000 0.194 255 D C 2.384 178.695 176.300 0.019 0.000 0.990 255 D CA 0.575 54.583 54.000 0.013 0.000 0.826 255 D CB -0.245 40.560 40.800 0.009 0.000 0.971 255 D HN 0.172 nan 8.370 nan 0.000 0.453 256 L N 0.560 121.791 121.223 0.014 0.000 2.079 256 L HA -0.154 4.187 4.340 0.001 0.000 0.210 256 L C 2.545 179.431 176.870 0.027 0.000 1.081 256 L CA 1.179 56.029 54.840 0.017 0.000 0.752 256 L CB -0.364 41.701 42.059 0.010 0.000 0.896 256 L HN 0.086 nan 8.230 nan 0.000 0.433 257 E N -0.259 119.955 120.200 0.024 0.000 2.107 257 E HA -0.184 4.166 4.350 0.001 0.000 0.191 257 E C 1.642 178.282 176.600 0.067 0.000 0.982 257 E CA 0.969 57.389 56.400 0.033 0.000 0.809 257 E CB -0.016 29.689 29.700 0.008 0.000 0.756 257 E HN 0.477 nan 8.360 nan 0.000 0.459 258 D N 0.868 121.302 120.400 0.058 0.000 2.117 258 D HA -0.160 4.480 4.640 0.001 0.000 0.198 258 D C 1.804 178.175 176.300 0.119 0.000 0.982 258 D CA 0.851 54.910 54.000 0.099 0.000 0.828 258 D CB -0.162 40.676 40.800 0.063 0.000 0.967 258 D HN 0.213 nan 8.370 nan 0.000 0.464 259 E N -0.012 120.230 120.200 0.070 0.000 2.058 259 E HA -0.188 4.163 4.350 0.001 0.000 0.194 259 E C 2.088 178.720 176.600 0.053 0.000 0.997 259 E CA 0.600 57.030 56.400 0.051 0.000 0.801 259 E CB -0.065 29.654 29.700 0.031 0.000 0.746 259 E HN 0.075 nan 8.360 nan 0.000 0.450 260 L N 0.352 121.613 121.223 0.063 0.000 2.056 260 L HA -0.170 4.170 4.340 0.001 0.000 0.207 260 L C 2.234 179.153 176.870 0.082 0.000 1.078 260 L CA 1.775 56.647 54.840 0.054 0.000 0.749 260 L CB -0.878 41.210 42.059 0.049 0.000 0.901 260 L HN 0.267 nan 8.230 nan 0.000 0.433 261 Y N 0.315 120.614 120.300 -0.002 0.000 2.128 261 Y HA -0.248 4.302 4.550 0.001 0.000 0.284 261 Y C 2.392 178.298 175.900 0.011 0.000 1.154 261 Y CA 1.804 59.906 58.100 0.002 0.000 1.149 261 Y CB -0.775 37.687 38.460 0.002 0.000 0.976 261 Y HN 0.250 nan 8.280 nan 0.000 0.505 262 A N 0.204 122.983 122.820 -0.067 0.000 1.883 262 A HA -0.230 4.090 4.320 0.001 0.000 0.217 262 A C 2.110 179.626 177.584 -0.113 0.000 1.186 262 A CA 1.848 53.805 52.037 -0.133 0.000 0.624 262 A CB -0.696 18.295 19.000 -0.015 0.000 0.822 262 A HN 0.556 nan 8.150 nan 0.000 0.444 263 Q N -0.037 119.732 119.800 -0.051 0.000 2.135 263 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 263 Q C 1.953 177.939 176.000 -0.025 0.000 0.981 263 Q CA 1.821 57.609 55.803 -0.025 0.000 0.856 263 Q CB -0.355 28.378 28.738 -0.008 0.000 0.902 263 Q HN 0.739 nan 8.270 nan 0.000 0.425 264 K N 0.201 120.560 120.400 -0.069 0.000 2.103 264 K HA -0.003 4.317 4.320 0.001 0.000 0.204 264 K C 2.298 178.863 176.600 -0.059 0.000 1.052 264 K CA 0.486 56.741 56.287 -0.054 0.000 0.945 264 K CB -0.061 32.403 32.500 -0.060 0.000 0.722 264 K HN 0.110 nan 8.250 nan 0.000 0.443 265 L N 1.320 122.413 121.223 -0.217 0.000 2.012 265 L HA -0.237 4.103 4.340 0.001 0.000 0.210 265 L C 2.634 179.453 176.870 -0.086 0.000 1.073 265 L CA 1.421 56.137 54.840 -0.207 0.000 0.748 265 L CB -0.401 41.450 42.059 -0.348 0.000 0.891 265 L HN 0.198 nan 8.230 nan 0.000 0.431 266 K N -0.482 119.882 120.400 -0.060 0.000 2.063 266 K HA -0.285 4.036 4.320 0.001 0.000 0.208 266 K C 2.269 178.878 176.600 0.016 0.000 1.048 266 K CA 1.901 58.177 56.287 -0.020 0.000 0.928 266 K CB -0.323 32.173 32.500 -0.007 0.000 0.713 266 K HN 0.207 nan 8.250 nan 0.000 0.442 267 Y N 1.312 121.571 120.300 -0.069 0.000 2.242 267 Y HA -0.228 4.323 4.550 0.001 0.000 0.291 267 Y C 2.220 178.086 175.900 -0.058 0.000 1.137 267 Y CA 1.999 60.066 58.100 -0.055 0.000 1.181 267 Y CB -0.010 38.421 38.460 -0.048 0.000 0.989 267 Y HN 0.012 nan 8.280 nan 0.000 0.527 268 K N 0.717 121.164 120.400 0.079 0.000 2.057 268 K HA -0.118 4.203 4.320 0.001 0.000 0.207 268 K C 2.116 178.658 176.600 -0.096 0.000 1.049 268 K CA 1.483 57.769 56.287 -0.001 0.000 0.931 268 K CB -0.680 31.828 32.500 0.014 0.000 0.714 268 K HN 0.336 nan 8.250 nan 0.000 0.440 269 A N 0.577 123.344 122.820 -0.087 0.000 1.902 269 A HA -0.106 4.215 4.320 0.001 0.000 0.217 269 A C 2.309 179.815 177.584 -0.130 0.000 1.181 269 A CA 1.639 53.622 52.037 -0.091 0.000 0.623 269 A CB -0.617 18.347 19.000 -0.061 0.000 0.818 269 A HN 0.444 nan 8.150 nan 0.000 0.443 270 I N -0.985 119.481 120.570 -0.173 0.000 2.439 270 I HA -0.132 4.039 4.170 0.001 0.000 0.251 270 I C 2.572 178.528 176.117 -0.269 0.000 1.139 270 I CA 1.282 62.459 61.300 -0.204 0.000 1.438 270 I CB 0.032 37.906 38.000 -0.210 0.000 1.085 270 I HN 0.351 nan 8.210 nan 0.000 0.427 271 S N 0.358 115.848 115.700 -0.350 0.000 2.423 271 S HA -0.192 4.278 4.470 0.001 0.000 0.231 271 S C 1.767 176.228 174.600 -0.232 0.000 1.014 271 S CA 1.509 59.521 58.200 -0.313 0.000 0.965 271 S CB -0.214 62.808 63.200 -0.297 0.000 0.785 271 S HN 0.527 nan 8.310 nan 0.000 0.495 272 E N 0.358 120.415 120.200 -0.238 0.000 2.170 272 E HA -0.025 4.326 4.350 0.001 0.000 0.191 272 E C 2.160 178.441 176.600 -0.531 0.000 0.981 272 E CA 0.751 56.950 56.400 -0.334 0.000 0.830 272 E CB -0.031 29.518 29.700 -0.251 0.000 0.775 272 E HN 0.598 nan 8.360 nan 0.000 0.470 273 E N 0.867 120.890 120.200 -0.294 0.000 2.077 273 E HA -0.187 4.163 4.350 0.001 0.000 0.193 273 E C 2.129 178.653 176.600 -0.128 0.000 0.989 273 E CA 0.592 56.902 56.400 -0.151 0.000 0.800 273 E CB -0.052 29.610 29.700 -0.063 0.000 0.746 273 E HN 0.196 nan 8.360 nan 0.000 0.452 274 L N 1.751 122.882 121.223 -0.153 0.000 1.994 274 L HA -0.208 4.133 4.340 0.001 0.000 0.208 274 L C 1.557 178.374 176.870 -0.088 0.000 1.071 274 L CA 1.966 56.742 54.840 -0.108 0.000 0.745 274 L CB -0.714 41.267 42.059 -0.130 0.000 0.892 274 L HN 0.081 nan 8.230 nan 0.000 0.431 275 D N -0.995 119.321 120.400 -0.139 0.000 2.221 275 D HA -0.195 4.446 4.640 0.001 0.000 0.204 275 D C 1.931 178.213 176.300 -0.029 0.000 0.982 275 D CA 1.104 55.043 54.000 -0.100 0.000 0.857 275 D CB -0.176 40.545 40.800 -0.132 0.000 0.934 275 D HN 0.599 nan 8.370 nan 0.000 0.475 276 H N 0.191 119.245 119.070 -0.027 0.000 2.299 276 H HA 0.011 4.568 4.556 0.001 0.000 0.302 276 H C 2.157 177.474 175.328 -0.020 0.000 1.078 276 H CA 1.076 57.111 56.048 -0.022 0.000 1.323 276 H CB 0.153 29.901 29.762 -0.023 0.000 1.381 276 H HN 0.106 nan 8.280 nan 0.000 0.498 277 A N 0.900 123.785 122.820 0.108 0.000 1.902 277 A HA -0.137 4.184 4.320 0.001 0.000 0.217 277 A C 2.285 179.886 177.584 0.029 0.000 1.181 277 A CA 1.217 53.284 52.037 0.050 0.000 0.623 277 A CB -0.731 18.284 19.000 0.025 0.000 0.818 277 A HN 0.308 nan 8.150 nan 0.000 0.443 278 L N -0.905 120.329 121.223 0.019 0.000 2.291 278 L HA -0.107 4.234 4.340 0.001 0.000 0.214 278 L C 2.193 179.073 176.870 0.018 0.000 1.120 278 L CA 1.194 56.041 54.840 0.011 0.000 0.799 278 L CB -0.315 41.745 42.059 0.001 0.000 0.925 278 L HN 0.544 nan 8.230 nan 0.000 0.446 279 N N -0.743 117.977 118.700 0.032 0.000 2.415 279 N HA -0.132 4.609 4.740 0.001 0.000 0.176 279 N C 1.055 176.580 175.510 0.025 0.000 1.042 279 N CA 0.310 53.380 53.050 0.034 0.000 0.902 279 N CB 0.337 38.858 38.487 0.058 0.000 0.986 279 N HN 0.145 nan 8.380 nan 0.000 0.447 280 D N -0.163 120.252 120.400 0.025 0.000 2.347 280 D HA 0.001 4.642 4.640 0.001 0.000 0.215 280 D C 0.280 176.583 176.300 0.006 0.000 0.976 280 D CA 0.565 54.572 54.000 0.011 0.000 0.884 280 D CB 0.180 40.986 40.800 0.010 0.000 0.915 280 D HN 0.232 nan 8.370 nan 0.000 0.526 281 M N 0.000 119.605 119.600 0.008 0.000 2.572 281 M HA 0.000 4.481 4.480 0.001 0.000 0.227 281 M CA 0.000 55.303 55.300 0.005 0.000 0.988 281 M CB 0.000 32.603 32.600 0.005 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411