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 2z5h_1_B DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDMT DATA SEQUENCE S 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 3.959 3.960 -0.001 0.000 0.244 233 G C 0.000 174.918 174.900 0.030 0.000 0.946 233 G CA 0.000 45.109 45.100 0.015 0.000 0.502 234 E N -0.259 119.959 120.200 0.031 0.000 2.147 234 E HA -0.167 4.182 4.350 -0.001 0.000 0.199 234 E C 1.989 178.623 176.600 0.055 0.000 1.005 234 E CA 1.523 57.949 56.400 0.043 0.000 0.810 234 E CB -0.078 29.640 29.700 0.029 0.000 0.736 234 E HN 0.379 nan 8.360 nan 0.000 0.460 235 L N 0.190 121.439 121.223 0.043 0.000 2.049 235 L HA -0.098 4.241 4.340 -0.001 0.000 0.203 235 L C 2.821 179.726 176.870 0.058 0.000 1.074 235 L CA 0.657 55.525 54.840 0.046 0.000 0.749 235 L CB -0.383 41.695 42.059 0.032 0.000 0.907 235 L HN 0.237 nan 8.230 nan 0.000 0.439 236 L N -0.690 120.560 121.223 0.046 0.000 1.997 236 L HA -0.337 4.003 4.340 -0.001 0.000 0.216 236 L C 2.840 179.755 176.870 0.076 0.000 1.074 236 L CA 1.963 56.830 54.840 0.045 0.000 0.763 236 L CB -0.451 41.617 42.059 0.015 0.000 0.890 236 L HN 0.327 nan 8.230 nan 0.000 0.434 237 S N -0.476 115.276 115.700 0.085 0.000 2.368 237 S HA -0.266 4.203 4.470 -0.001 0.000 0.225 237 S C 2.072 176.840 174.600 0.279 0.000 1.030 237 S CA 1.835 60.117 58.200 0.137 0.000 0.999 237 S CB -0.150 63.147 63.200 0.161 0.000 0.844 237 S HN 0.354 nan 8.310 nan 0.000 0.459 238 K N 0.874 121.419 120.400 0.242 0.000 2.097 238 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 238 K C 2.024 178.735 176.600 0.185 0.000 1.049 238 K CA 1.791 58.223 56.287 0.243 0.000 0.933 238 K CB -0.452 32.120 32.500 0.120 0.000 0.717 238 K HN 0.482 nan 8.250 nan 0.000 0.442 239 N N -0.341 118.438 118.700 0.132 0.000 2.205 239 N HA -0.242 4.497 4.740 -0.001 0.000 0.186 239 N C 1.747 177.319 175.510 0.103 0.000 1.015 239 N CA 1.350 54.458 53.050 0.096 0.000 0.862 239 N CB -0.236 38.296 38.487 0.076 0.000 0.986 239 N HN 0.379 nan 8.380 nan 0.000 0.429 240 Y N 0.414 120.699 120.300 -0.025 0.000 2.133 240 Y HA -0.202 4.348 4.550 -0.001 0.000 0.287 240 Y C 2.367 178.207 175.900 -0.101 0.000 1.134 240 Y CA 1.892 59.935 58.100 -0.094 0.000 1.133 240 Y CB -0.482 37.879 38.460 -0.165 0.000 0.987 240 Y HN 0.256 nan 8.280 nan 0.000 0.502 241 H N 0.202 119.302 119.070 0.050 0.000 2.321 241 H HA -0.247 4.308 4.556 -0.001 0.000 0.295 241 H C 2.312 177.591 175.328 -0.081 0.000 1.102 241 H CA 2.270 58.298 56.048 -0.033 0.000 1.266 241 H CB -0.658 29.124 29.762 0.033 0.000 1.363 241 H HN 0.400 nan 8.280 nan 0.000 0.492 242 L N 0.558 121.820 121.223 0.066 0.000 2.093 242 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 242 L C 2.593 179.437 176.870 -0.042 0.000 1.085 242 L CA 1.009 55.859 54.840 0.017 0.000 0.755 242 L CB -0.302 41.772 42.059 0.026 0.000 0.904 242 L HN 0.227 nan 8.230 nan 0.000 0.435 243 E N -0.022 120.126 120.200 -0.086 0.000 2.110 243 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 243 E C 1.860 178.363 176.600 -0.162 0.000 0.988 243 E CA 1.003 57.334 56.400 -0.116 0.000 0.804 243 E CB -0.005 29.627 29.700 -0.114 0.000 0.745 243 E HN 0.496 nan 8.360 nan 0.000 0.458 244 N N 0.854 119.403 118.700 -0.253 0.000 2.106 244 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 244 N C 1.773 177.219 175.510 -0.107 0.000 1.029 244 N CA 0.934 53.855 53.050 -0.216 0.000 0.848 244 N CB -0.326 37.983 38.487 -0.298 0.000 1.007 244 N HN 0.115 nan 8.380 nan 0.000 0.423 245 E N 1.090 121.247 120.200 -0.072 0.000 2.085 245 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 245 E C 1.811 178.392 176.600 -0.033 0.000 0.994 245 E CA 0.709 57.089 56.400 -0.033 0.000 0.801 245 E CB -0.198 29.496 29.700 -0.009 0.000 0.743 245 E HN 0.046 nan 8.360 nan 0.000 0.453 246 V N 0.688 120.580 119.914 -0.037 0.000 2.407 246 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 246 V C 2.331 178.405 176.094 -0.034 0.000 1.055 246 V CA 1.781 64.062 62.300 -0.031 0.000 1.049 246 V CB -0.941 30.866 31.823 -0.028 0.000 0.662 246 V HN 0.462 nan 8.190 nan 0.000 0.455 247 A N 0.056 122.848 122.820 -0.048 0.000 1.877 247 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 247 A C 2.417 179.981 177.584 -0.033 0.000 1.186 247 A CA 2.039 54.050 52.037 -0.042 0.000 0.620 247 A CB -0.568 18.398 19.000 -0.057 0.000 0.822 247 A HN 0.491 nan 8.150 nan 0.000 0.443 248 R N -0.799 119.680 120.500 -0.035 0.000 2.080 248 R HA -0.137 4.202 4.340 -0.001 0.000 0.236 248 R C 1.844 178.134 176.300 -0.017 0.000 1.137 248 R CA 1.702 57.787 56.100 -0.024 0.000 0.943 248 R CB -0.382 29.904 30.300 -0.023 0.000 0.846 248 R HN 0.371 nan 8.270 nan 0.000 0.431 249 L N 1.543 122.757 121.223 -0.017 0.000 2.083 249 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 249 L C 2.187 179.051 176.870 -0.011 0.000 1.083 249 L CA 1.719 56.552 54.840 -0.012 0.000 0.752 249 L CB -0.914 41.138 42.059 -0.011 0.000 0.899 249 L HN 0.205 nan 8.230 nan 0.000 0.433 250 K N -0.480 119.912 120.400 -0.014 0.000 2.152 250 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 250 K C 2.131 178.725 176.600 -0.010 0.000 1.048 250 K CA 1.232 57.512 56.287 -0.012 0.000 0.933 250 K CB -0.021 32.470 32.500 -0.015 0.000 0.721 250 K HN 0.229 nan 8.250 nan 0.000 0.447 251 K N 0.561 120.954 120.400 -0.011 0.000 2.076 251 K HA -0.093 4.227 4.320 -0.001 0.000 0.204 251 K C 1.960 178.557 176.600 -0.004 0.000 1.051 251 K CA 0.554 56.837 56.287 -0.008 0.000 0.949 251 K CB 0.103 32.597 32.500 -0.009 0.000 0.726 251 K HN -0.066 nan 8.250 nan 0.000 0.443 252 L N 0.964 122.185 121.223 -0.004 0.000 2.042 252 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 252 L C 2.266 179.136 176.870 0.001 0.000 1.076 252 L CA 1.342 56.181 54.840 -0.001 0.000 0.749 252 L CB -0.798 41.260 42.059 -0.002 0.000 0.893 252 L HN 0.003 nan 8.230 nan 0.000 0.432 253 V N -0.574 119.339 119.914 -0.001 0.000 2.343 253 V HA -0.301 3.818 4.120 -0.001 0.000 0.247 253 V C 2.282 178.377 176.094 0.003 0.000 1.051 253 V CA 1.912 64.213 62.300 0.001 0.000 1.036 253 V CB -0.540 31.282 31.823 -0.002 0.000 0.654 253 V HN 0.438 nan 8.190 nan 0.000 0.451 254 D N -0.124 120.275 120.400 -0.001 0.000 2.117 254 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 254 D C 1.810 178.113 176.300 0.005 0.000 0.987 254 D CA 1.342 55.342 54.000 -0.001 0.000 0.829 254 D CB -0.115 40.681 40.800 -0.006 0.000 0.961 254 D HN 0.382 nan 8.370 nan 0.000 0.460 255 D N -0.323 120.081 120.400 0.006 0.000 2.097 255 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 255 D C 2.248 178.559 176.300 0.018 0.000 0.989 255 D CA 0.589 54.596 54.000 0.011 0.000 0.827 255 D CB -0.368 40.437 40.800 0.008 0.000 0.966 255 D HN 0.281 nan 8.370 nan 0.000 0.456 256 L N 0.719 121.951 121.223 0.015 0.000 2.131 256 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 256 L C 2.282 179.170 176.870 0.030 0.000 1.092 256 L CA 1.121 55.972 54.840 0.019 0.000 0.759 256 L CB -0.264 41.802 42.059 0.013 0.000 0.903 256 L HN 0.041 nan 8.230 nan 0.000 0.435 257 E N -0.288 119.928 120.200 0.028 0.000 2.150 257 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 257 E C 1.629 178.272 176.600 0.071 0.000 0.985 257 E CA 1.071 57.497 56.400 0.042 0.000 0.814 257 E CB 0.048 29.762 29.700 0.024 0.000 0.752 257 E HN 0.459 nan 8.360 nan 0.000 0.466 258 D N 0.616 121.048 120.400 0.055 0.000 2.149 258 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 258 D C 1.663 178.021 176.300 0.096 0.000 0.972 258 D CA 0.747 54.793 54.000 0.078 0.000 0.835 258 D CB -0.088 40.738 40.800 0.044 0.000 0.966 258 D HN 0.193 nan 8.370 nan 0.000 0.476 259 E N 0.238 120.475 120.200 0.062 0.000 2.085 259 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 259 E C 2.299 178.932 176.600 0.055 0.000 0.994 259 E CA 0.540 56.971 56.400 0.051 0.000 0.801 259 E CB -0.054 29.665 29.700 0.032 0.000 0.743 259 E HN 0.244 nan 8.360 nan 0.000 0.453 260 L N -0.371 120.889 121.223 0.062 0.000 2.056 260 L HA -0.204 4.135 4.340 -0.001 0.000 0.207 260 L C 2.436 179.340 176.870 0.056 0.000 1.078 260 L CA 1.118 55.987 54.840 0.048 0.000 0.749 260 L CB -0.356 41.730 42.059 0.046 0.000 0.901 260 L HN 0.194 nan 8.230 nan 0.000 0.433 261 Y N 0.203 120.507 120.300 0.007 0.000 2.242 261 Y HA -0.241 4.308 4.550 -0.001 0.000 0.291 261 Y C 2.416 178.327 175.900 0.020 0.000 1.137 261 Y CA 1.117 59.224 58.100 0.012 0.000 1.181 261 Y CB -0.193 38.272 38.460 0.009 0.000 0.989 261 Y HN 0.130 nan 8.280 nan 0.000 0.527 262 A N -0.166 122.713 122.820 0.099 0.000 1.858 262 A HA -0.276 4.043 4.320 -0.001 0.000 0.216 262 A C 2.115 179.687 177.584 -0.021 0.000 1.190 262 A CA 1.893 53.959 52.037 0.048 0.000 0.617 262 A CB -1.003 18.038 19.000 0.068 0.000 0.827 262 A HN 0.505 nan 8.150 nan 0.000 0.443 263 Q N 0.035 119.830 119.800 -0.008 0.000 2.112 263 Q HA -0.230 4.110 4.340 -0.001 0.000 0.206 263 Q C 2.059 178.047 176.000 -0.021 0.000 0.987 263 Q CA 2.412 58.213 55.803 -0.004 0.000 0.858 263 Q CB -0.295 28.441 28.738 -0.003 0.000 0.905 263 Q HN 0.677 nan 8.270 nan 0.000 0.420 264 K N -0.399 119.937 120.400 -0.107 0.000 2.063 264 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 264 K C 1.906 178.437 176.600 -0.115 0.000 1.048 264 K CA 1.450 57.651 56.287 -0.142 0.000 0.928 264 K CB -0.176 32.143 32.500 -0.301 0.000 0.713 264 K HN 0.317 nan 8.250 nan 0.000 0.442 265 L N 0.709 121.818 121.223 -0.190 0.000 2.056 265 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 265 L C 2.637 179.488 176.870 -0.030 0.000 1.078 265 L CA 1.092 55.864 54.840 -0.114 0.000 0.749 265 L CB -0.390 41.608 42.059 -0.101 0.000 0.901 265 L HN 0.117 nan 8.230 nan 0.000 0.433 266 K N -0.408 119.988 120.400 -0.006 0.000 2.063 266 K HA -0.250 4.069 4.320 -0.001 0.000 0.208 266 K C 2.226 178.839 176.600 0.021 0.000 1.048 266 K CA 1.906 58.199 56.287 0.010 0.000 0.928 266 K CB -0.310 32.207 32.500 0.029 0.000 0.713 266 K HN 0.203 nan 8.250 nan 0.000 0.442 267 Y N 1.742 122.011 120.300 -0.053 0.000 2.200 267 Y HA -0.210 4.338 4.550 -0.002 0.000 0.290 267 Y C 2.318 178.195 175.900 -0.039 0.000 1.137 267 Y CA 1.680 59.755 58.100 -0.042 0.000 1.163 267 Y CB -0.014 38.417 38.460 -0.048 0.000 0.988 267 Y HN -0.089 nan 8.280 nan 0.000 0.518 268 K N -0.089 120.322 120.400 0.018 0.000 2.147 268 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 268 K C 2.130 178.664 176.600 -0.111 0.000 1.049 268 K CA 1.070 57.331 56.287 -0.044 0.000 0.936 268 K CB -0.283 32.218 32.500 0.002 0.000 0.722 268 K HN 0.421 nan 8.250 nan 0.000 0.446 269 A N 1.171 123.938 122.820 -0.088 0.000 1.854 269 A HA -0.092 4.228 4.320 -0.001 0.000 0.214 269 A C 2.047 179.576 177.584 -0.091 0.000 1.192 269 A CA 1.066 53.063 52.037 -0.065 0.000 0.611 269 A CB -0.467 18.510 19.000 -0.039 0.000 0.832 269 A HN 0.407 nan 8.150 nan 0.000 0.442 270 I N -0.337 120.154 120.570 -0.133 0.000 2.614 270 I HA -0.152 4.017 4.170 -0.001 0.000 0.258 270 I C 2.525 178.528 176.117 -0.190 0.000 1.189 270 I CA 1.422 62.641 61.300 -0.134 0.000 1.462 270 I CB 0.065 37.987 38.000 -0.130 0.000 1.092 270 I HN 0.397 nan 8.210 nan 0.000 0.442 271 S N 0.222 115.733 115.700 -0.316 0.000 2.406 271 S HA -0.196 4.273 4.470 -0.001 0.000 0.228 271 S C 1.835 176.346 174.600 -0.148 0.000 1.020 271 S CA 1.361 59.376 58.200 -0.309 0.000 0.965 271 S CB -0.152 62.758 63.200 -0.484 0.000 0.798 271 S HN 0.517 nan 8.310 nan 0.000 0.488 272 E N 0.537 120.679 120.200 -0.097 0.000 2.106 272 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 272 E C 2.234 178.879 176.600 0.075 0.000 0.984 272 E CA 1.014 57.410 56.400 -0.007 0.000 0.806 272 E CB 0.013 29.731 29.700 0.030 0.000 0.750 272 E HN 0.428 nan 8.360 nan 0.000 0.458 273 E N 0.343 120.563 120.200 0.034 0.000 2.017 273 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 273 E C 2.197 178.830 176.600 0.054 0.000 0.997 273 E CA 0.680 57.117 56.400 0.061 0.000 0.804 273 E CB -0.421 29.279 29.700 0.000 0.000 0.757 273 E HN 0.200 nan 8.360 nan 0.000 0.448 274 L N 2.079 123.295 121.223 -0.011 0.000 2.089 274 L HA -0.235 4.104 4.340 -0.001 0.000 0.213 274 L C 1.655 178.507 176.870 -0.030 0.000 1.079 274 L CA 1.970 56.796 54.840 -0.024 0.000 0.758 274 L CB -0.482 41.544 42.059 -0.055 0.000 0.891 274 L HN -0.012 nan 8.230 nan 0.000 0.433 275 D N -1.321 119.042 120.400 -0.060 0.000 2.123 275 D HA -0.209 4.430 4.640 -0.001 0.000 0.196 275 D C 2.040 178.242 176.300 -0.164 0.000 0.992 275 D CA 1.586 55.507 54.000 -0.133 0.000 0.833 275 D CB -0.227 40.447 40.800 -0.211 0.000 0.954 275 D HN 0.574 nan 8.370 nan 0.000 0.455 276 H N 0.432 119.484 119.070 -0.030 0.000 2.307 276 H HA 0.056 4.612 4.556 0.000 0.000 0.303 276 H C 2.180 177.496 175.328 -0.021 0.000 1.073 276 H CA 1.190 57.224 56.048 -0.023 0.000 1.338 276 H CB -0.297 29.452 29.762 -0.023 0.000 1.389 276 H HN 0.068 nan 8.280 nan 0.000 0.503 277 A N 1.458 124.336 122.820 0.097 0.000 1.940 277 A HA -0.186 4.133 4.320 -0.001 0.000 0.221 277 A C 2.626 180.221 177.584 0.019 0.000 1.190 277 A CA 1.673 53.736 52.037 0.043 0.000 0.647 277 A CB -0.994 18.019 19.000 0.022 0.000 0.821 277 A HN 0.305 nan 8.150 nan 0.000 0.457 278 L N -1.380 119.843 121.223 0.000 0.000 2.270 278 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 278 L C 1.721 178.582 176.870 -0.015 0.000 1.104 278 L CA 0.791 55.624 54.840 -0.011 0.000 0.804 278 L CB -0.305 41.741 42.059 -0.022 0.000 0.937 278 L HN 0.402 nan 8.230 nan 0.000 0.450 279 N N -1.113 117.573 118.700 -0.024 0.000 2.227 279 N HA -0.002 4.737 4.740 -0.001 0.000 0.196 279 N C -0.006 175.500 175.510 -0.007 0.000 1.142 279 N CA 0.281 53.313 53.050 -0.030 0.000 0.887 279 N CB 0.589 39.035 38.487 -0.069 0.000 1.022 279 N HN 0.133 nan 8.380 nan 0.000 0.500 280 D N 1.338 121.751 120.400 0.023 0.000 2.881 280 D HA 0.107 4.746 4.640 -0.001 0.000 0.240 280 D C 1.420 177.736 176.300 0.027 0.000 1.249 280 D CA -0.084 53.943 54.000 0.044 0.000 0.839 280 D CB 0.083 40.941 40.800 0.097 0.000 1.042 280 D HN 0.014 nan 8.370 nan 0.000 0.475 281 M N -0.106 119.502 119.600 0.013 0.000 2.623 281 M HA -0.105 4.374 4.480 -0.001 0.000 0.258 281 M C 1.985 178.290 176.300 0.009 0.000 1.067 281 M CA 0.805 56.110 55.300 0.009 0.000 1.068 281 M CB -1.522 31.080 32.600 0.003 0.000 1.409 281 M HN 0.137 nan 8.290 nan 0.000 0.504 282 T N -2.756 111.805 114.554 0.012 0.000 2.848 282 T HA -0.092 4.257 4.350 -0.001 0.000 0.269 282 T C 1.270 175.976 174.700 0.010 0.000 1.081 282 T CA 1.196 63.303 62.100 0.011 0.000 1.125 282 T CB -0.135 68.743 68.868 0.016 0.000 0.848 282 T HN 0.276 nan 8.240 nan 0.000 0.503 283 S N 0.000 115.707 115.700 0.012 0.000 2.498 283 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 283 S CA 0.000 58.205 58.200 0.008 0.000 1.107 283 S CB 0.000 63.205 63.200 0.009 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517