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_F 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 3.960 3.960 0.000 0.000 0.244 233 G C 0.000 174.913 174.900 0.022 0.000 0.946 233 G CA 0.000 45.104 45.100 0.007 0.000 0.502 234 E N -0.709 119.507 120.200 0.027 0.000 2.038 234 E HA -0.094 4.257 4.350 0.000 0.000 0.195 234 E C 2.428 179.057 176.600 0.049 0.000 1.000 234 E CA 1.532 57.956 56.400 0.039 0.000 0.803 234 E CB -0.159 29.558 29.700 0.028 0.000 0.750 234 E HN 0.397 nan 8.360 nan 0.000 0.448 235 L N 0.067 121.312 121.223 0.037 0.000 2.046 235 L HA -0.184 4.156 4.340 0.000 0.000 0.208 235 L C 2.562 179.462 176.870 0.050 0.000 1.077 235 L CA 0.686 55.549 54.840 0.039 0.000 0.747 235 L CB -0.288 41.787 42.059 0.027 0.000 0.896 235 L HN 0.296 nan 8.230 nan 0.000 0.432 236 L N -1.200 120.047 121.223 0.041 0.000 2.109 236 L HA -0.098 4.242 4.340 0.000 0.000 0.207 236 L C 2.541 179.451 176.870 0.067 0.000 1.086 236 L CA 1.485 56.350 54.840 0.042 0.000 0.760 236 L CB -0.240 41.828 42.059 0.014 0.000 0.910 236 L HN 0.044 nan 8.230 nan 0.000 0.437 237 S N -0.421 115.323 115.700 0.072 0.000 2.368 237 S HA -0.215 4.255 4.470 0.000 0.000 0.225 237 S C 1.961 176.719 174.600 0.264 0.000 1.030 237 S CA 1.483 59.760 58.200 0.128 0.000 0.999 237 S CB -0.288 62.999 63.200 0.146 0.000 0.844 237 S HN 0.427 nan 8.310 nan 0.000 0.459 238 K N 1.723 122.243 120.400 0.201 0.000 2.057 238 K HA -0.136 4.184 4.320 0.000 0.000 0.207 238 K C 2.106 178.798 176.600 0.154 0.000 1.049 238 K CA 1.310 57.711 56.287 0.190 0.000 0.931 238 K CB -0.339 32.224 32.500 0.105 0.000 0.714 238 K HN 0.369 nan 8.250 nan 0.000 0.440 239 N N -0.276 118.491 118.700 0.112 0.000 2.069 239 N HA -0.257 4.483 4.740 0.000 0.000 0.191 239 N C 1.993 177.552 175.510 0.082 0.000 1.031 239 N CA 1.576 54.675 53.050 0.082 0.000 0.852 239 N CB -0.234 38.293 38.487 0.067 0.000 1.018 239 N HN 0.304 nan 8.380 nan 0.000 0.423 240 Y N 1.219 121.489 120.300 -0.050 0.000 2.128 240 Y HA -0.261 4.290 4.550 0.000 0.000 0.284 240 Y C 2.567 178.380 175.900 -0.144 0.000 1.154 240 Y CA 1.891 59.913 58.100 -0.130 0.000 1.149 240 Y CB -0.450 37.872 38.460 -0.231 0.000 0.976 240 Y HN 0.268 nan 8.280 nan 0.000 0.505 241 H N -0.190 118.883 119.070 0.004 0.000 2.389 241 H HA -0.118 4.438 4.556 0.000 0.000 0.299 241 H C 2.395 177.662 175.328 -0.103 0.000 1.081 241 H CA 1.812 57.810 56.048 -0.082 0.000 1.345 241 H CB -0.366 29.418 29.762 0.037 0.000 1.393 241 H HN 0.407 nan 8.280 nan 0.000 0.520 242 L N 0.670 121.930 121.223 0.061 0.000 2.083 242 L HA -0.145 4.195 4.340 0.000 0.000 0.209 242 L C 2.600 179.446 176.870 -0.040 0.000 1.083 242 L CA 0.995 55.843 54.840 0.013 0.000 0.752 242 L CB -0.159 41.915 42.059 0.026 0.000 0.899 242 L HN 0.170 nan 8.230 nan 0.000 0.433 243 E N 0.110 120.261 120.200 -0.081 0.000 2.077 243 E HA -0.178 4.172 4.350 0.000 0.000 0.193 243 E C 1.928 178.440 176.600 -0.146 0.000 0.989 243 E CA 1.005 57.343 56.400 -0.105 0.000 0.800 243 E CB -0.308 29.326 29.700 -0.110 0.000 0.746 243 E HN 0.495 nan 8.360 nan 0.000 0.452 244 N N 1.066 119.618 118.700 -0.246 0.000 2.166 244 N HA -0.173 4.567 4.740 0.000 0.000 0.186 244 N C 1.832 177.278 175.510 -0.107 0.000 1.019 244 N CA 1.095 54.012 53.050 -0.221 0.000 0.856 244 N CB -0.262 38.028 38.487 -0.328 0.000 0.993 244 N HN 0.207 nan 8.380 nan 0.000 0.426 245 E N 0.823 120.980 120.200 -0.071 0.000 2.072 245 E HA -0.029 4.321 4.350 0.000 0.000 0.191 245 E C 1.832 178.413 176.600 -0.032 0.000 0.985 245 E CA 0.550 56.930 56.400 -0.033 0.000 0.801 245 E CB -0.223 29.470 29.700 -0.011 0.000 0.750 245 E HN -0.001 nan 8.360 nan 0.000 0.452 246 V N 0.861 120.753 119.914 -0.036 0.000 2.332 246 V HA -0.290 3.830 4.120 0.000 0.000 0.248 246 V C 2.364 178.439 176.094 -0.031 0.000 1.055 246 V CA 1.946 64.229 62.300 -0.029 0.000 1.038 246 V CB -0.905 30.902 31.823 -0.027 0.000 0.651 246 V HN 0.489 nan 8.190 nan 0.000 0.450 247 A N -0.253 122.542 122.820 -0.043 0.000 1.930 247 A HA -0.243 4.077 4.320 0.000 0.000 0.217 247 A C 2.404 179.969 177.584 -0.031 0.000 1.175 247 A CA 1.927 53.941 52.037 -0.039 0.000 0.627 247 A CB -0.569 18.400 19.000 -0.051 0.000 0.815 247 A HN 0.498 nan 8.150 nan 0.000 0.443 248 R N -0.374 120.106 120.500 -0.033 0.000 2.081 248 R HA -0.073 4.267 4.340 0.000 0.000 0.235 248 R C 1.890 178.181 176.300 -0.016 0.000 1.131 248 R CA 1.609 57.696 56.100 -0.022 0.000 0.960 248 R CB -0.368 29.919 30.300 -0.021 0.000 0.856 248 R HN 0.514 nan 8.270 nan 0.000 0.436 249 L N 0.494 121.707 121.223 -0.016 0.000 2.109 249 L HA -0.113 4.228 4.340 0.000 0.000 0.207 249 L C 2.465 179.329 176.870 -0.011 0.000 1.086 249 L CA 1.359 56.192 54.840 -0.012 0.000 0.760 249 L CB -0.229 41.824 42.059 -0.011 0.000 0.910 249 L HN 0.149 nan 8.230 nan 0.000 0.437 250 K N 0.061 120.453 120.400 -0.013 0.000 2.057 250 K HA -0.234 4.086 4.320 0.000 0.000 0.207 250 K C 2.146 178.739 176.600 -0.010 0.000 1.049 250 K CA 1.318 57.598 56.287 -0.012 0.000 0.931 250 K CB -0.075 32.416 32.500 -0.015 0.000 0.714 250 K HN -0.027 nan 8.250 nan 0.000 0.440 251 K N 1.437 121.831 120.400 -0.011 0.000 2.057 251 K HA -0.150 4.170 4.320 0.000 0.000 0.207 251 K C 1.904 178.502 176.600 -0.004 0.000 1.049 251 K CA 1.004 57.286 56.287 -0.008 0.000 0.931 251 K CB -0.408 32.087 32.500 -0.009 0.000 0.714 251 K HN -0.002 nan 8.250 nan 0.000 0.440 252 L N 0.233 121.453 121.223 -0.004 0.000 2.046 252 L HA -0.092 4.248 4.340 0.000 0.000 0.208 252 L C 2.017 178.886 176.870 -0.000 0.000 1.077 252 L CA 1.477 56.316 54.840 -0.002 0.000 0.747 252 L CB -0.680 41.378 42.059 -0.003 0.000 0.896 252 L HN 0.085 nan 8.230 nan 0.000 0.432 253 V N 0.033 119.946 119.914 -0.002 0.000 2.287 253 V HA -0.327 3.793 4.120 0.000 0.000 0.248 253 V C 2.318 178.412 176.094 0.000 0.000 1.053 253 V CA 2.090 64.388 62.300 -0.002 0.000 1.027 253 V CB -0.773 31.047 31.823 -0.005 0.000 0.646 253 V HN 0.453 nan 8.190 nan 0.000 0.447 254 D N -0.235 120.164 120.400 -0.002 0.000 2.117 254 D HA -0.141 4.500 4.640 0.000 0.000 0.198 254 D C 1.937 178.241 176.300 0.006 0.000 0.982 254 D CA 1.296 55.295 54.000 -0.002 0.000 0.828 254 D CB -0.397 40.400 40.800 -0.006 0.000 0.967 254 D HN 0.419 nan 8.370 nan 0.000 0.464 255 D N 0.250 120.654 120.400 0.007 0.000 2.117 255 D HA -0.094 4.546 4.640 0.000 0.000 0.197 255 D C 2.329 178.640 176.300 0.019 0.000 0.987 255 D CA 0.434 54.442 54.000 0.014 0.000 0.829 255 D CB -0.315 40.491 40.800 0.010 0.000 0.961 255 D HN 0.226 nan 8.370 nan 0.000 0.460 256 L N 0.904 122.136 121.223 0.015 0.000 2.093 256 L HA -0.119 4.221 4.340 0.000 0.000 0.208 256 L C 2.380 179.267 176.870 0.027 0.000 1.085 256 L CA 0.978 55.828 54.840 0.017 0.000 0.755 256 L CB -0.243 41.822 42.059 0.010 0.000 0.904 256 L HN -0.010 nan 8.230 nan 0.000 0.435 257 E N 0.056 120.271 120.200 0.025 0.000 2.106 257 E HA -0.197 4.153 4.350 0.000 0.000 0.192 257 E C 1.637 178.277 176.600 0.066 0.000 0.984 257 E CA 1.198 57.618 56.400 0.034 0.000 0.806 257 E CB -0.162 29.546 29.700 0.013 0.000 0.750 257 E HN 0.508 nan 8.360 nan 0.000 0.458 258 D N 0.981 121.417 120.400 0.060 0.000 2.144 258 D HA -0.129 4.511 4.640 0.000 0.000 0.199 258 D C 1.788 178.160 176.300 0.120 0.000 0.984 258 D CA 0.803 54.864 54.000 0.101 0.000 0.834 258 D CB -0.170 40.669 40.800 0.066 0.000 0.955 258 D HN 0.240 nan 8.370 nan 0.000 0.465 259 E N -0.291 119.952 120.200 0.072 0.000 2.106 259 E HA -0.115 4.236 4.350 0.000 0.000 0.192 259 E C 1.879 178.510 176.600 0.051 0.000 0.984 259 E CA 0.188 56.619 56.400 0.052 0.000 0.806 259 E CB 0.111 29.830 29.700 0.031 0.000 0.750 259 E HN 0.079 nan 8.360 nan 0.000 0.458 260 L N 0.296 121.555 121.223 0.061 0.000 2.046 260 L HA -0.202 4.138 4.340 0.000 0.000 0.208 260 L C 2.176 179.099 176.870 0.090 0.000 1.077 260 L CA 1.638 56.512 54.840 0.057 0.000 0.747 260 L CB -1.237 40.855 42.059 0.054 0.000 0.896 260 L HN 0.254 nan 8.230 nan 0.000 0.432 261 Y N 0.363 120.665 120.300 0.003 0.000 2.133 261 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 261 Y C 2.438 178.347 175.900 0.015 0.000 1.134 261 Y CA 1.627 59.732 58.100 0.009 0.000 1.133 261 Y CB -0.434 38.031 38.460 0.007 0.000 0.987 261 Y HN 0.141 nan 8.280 nan 0.000 0.502 262 A N 0.040 122.834 122.820 -0.043 0.000 1.892 262 A HA -0.337 3.983 4.320 0.000 0.000 0.218 262 A C 2.158 179.680 177.584 -0.103 0.000 1.188 262 A CA 2.214 54.187 52.037 -0.106 0.000 0.631 262 A CB -1.027 17.971 19.000 -0.004 0.000 0.822 262 A HN 0.572 nan 8.150 nan 0.000 0.447 263 Q N -0.073 119.699 119.800 -0.045 0.000 2.135 263 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 263 Q C 2.052 178.042 176.000 -0.017 0.000 0.981 263 Q CA 2.241 58.032 55.803 -0.020 0.000 0.856 263 Q CB -0.293 28.441 28.738 -0.007 0.000 0.902 263 Q HN 0.717 nan 8.270 nan 0.000 0.425 264 K N -0.365 119.998 120.400 -0.062 0.000 2.097 264 K HA -0.133 4.188 4.320 0.000 0.000 0.206 264 K C 1.852 178.412 176.600 -0.066 0.000 1.049 264 K CA 1.254 57.514 56.287 -0.046 0.000 0.933 264 K CB -0.148 32.317 32.500 -0.058 0.000 0.717 264 K HN 0.304 nan 8.250 nan 0.000 0.442 265 L N 0.830 121.935 121.223 -0.196 0.000 2.093 265 L HA -0.135 4.205 4.340 0.000 0.000 0.208 265 L C 2.497 179.326 176.870 -0.070 0.000 1.085 265 L CA 1.105 55.844 54.840 -0.168 0.000 0.755 265 L CB -0.413 41.489 42.059 -0.263 0.000 0.904 265 L HN 0.103 nan 8.230 nan 0.000 0.435 266 K N -0.460 119.916 120.400 -0.041 0.000 2.097 266 K HA -0.227 4.093 4.320 0.000 0.000 0.206 266 K C 2.161 178.782 176.600 0.035 0.000 1.049 266 K CA 1.638 57.923 56.287 -0.003 0.000 0.933 266 K CB -0.318 32.191 32.500 0.014 0.000 0.717 266 K HN 0.221 nan 8.250 nan 0.000 0.442 267 Y N 2.763 123.031 120.300 -0.053 0.000 2.220 267 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 267 Y C 2.329 178.210 175.900 -0.030 0.000 1.129 267 Y CA 1.828 59.906 58.100 -0.036 0.000 1.161 267 Y CB -0.021 38.421 38.460 -0.031 0.000 0.997 267 Y HN 0.048 nan 8.280 nan 0.000 0.522 268 K N -0.052 120.339 120.400 -0.015 0.000 2.097 268 K HA -0.093 4.227 4.320 0.000 0.000 0.206 268 K C 2.148 178.678 176.600 -0.116 0.000 1.049 268 K CA 1.399 57.636 56.287 -0.083 0.000 0.933 268 K CB -0.635 31.856 32.500 -0.015 0.000 0.717 268 K HN 0.199 nan 8.250 nan 0.000 0.442 269 A N 1.560 124.326 122.820 -0.090 0.000 1.858 269 A HA -0.118 4.202 4.320 0.000 0.000 0.216 269 A C 2.208 179.728 177.584 -0.107 0.000 1.190 269 A CA 1.580 53.568 52.037 -0.082 0.000 0.617 269 A CB -0.620 18.343 19.000 -0.061 0.000 0.827 269 A HN 0.388 nan 8.150 nan 0.000 0.443 270 I N -0.356 120.130 120.570 -0.139 0.000 2.676 270 I HA -0.115 4.055 4.170 0.000 0.000 0.259 270 I C 2.364 178.358 176.117 -0.205 0.000 1.194 270 I CA 1.273 62.484 61.300 -0.148 0.000 1.473 270 I CB -0.008 37.916 38.000 -0.126 0.000 1.096 270 I HN 0.212 nan 8.210 nan 0.000 0.443 271 S N 0.113 115.629 115.700 -0.306 0.000 2.355 271 S HA -0.162 4.308 4.470 0.000 0.000 0.222 271 S C 1.855 176.374 174.600 -0.135 0.000 1.031 271 S CA 1.353 59.381 58.200 -0.288 0.000 0.993 271 S CB -0.228 62.755 63.200 -0.362 0.000 0.859 271 S HN 0.514 nan 8.310 nan 0.000 0.453 272 E N 0.818 120.959 120.200 -0.098 0.000 2.150 272 E HA -0.125 4.225 4.350 0.000 0.000 0.193 272 E C 2.018 178.626 176.600 0.013 0.000 0.985 272 E CA 0.871 57.254 56.400 -0.028 0.000 0.814 272 E CB -0.040 29.649 29.700 -0.018 0.000 0.752 272 E HN 0.525 nan 8.360 nan 0.000 0.466 273 E N 0.453 120.637 120.200 -0.026 0.000 2.152 273 E HA -0.114 4.236 4.350 0.000 0.000 0.192 273 E C 1.985 178.591 176.600 0.010 0.000 0.983 273 E CA 0.307 56.702 56.400 -0.009 0.000 0.818 273 E CB 0.080 29.752 29.700 -0.047 0.000 0.758 273 E HN 0.173 nan 8.360 nan 0.000 0.467 274 L N 1.382 122.590 121.223 -0.025 0.000 2.109 274 L HA -0.156 4.184 4.340 0.000 0.000 0.207 274 L C 1.988 178.854 176.870 -0.005 0.000 1.086 274 L CA 1.736 56.562 54.840 -0.022 0.000 0.760 274 L CB -0.470 41.558 42.059 -0.051 0.000 0.910 274 L HN 0.201 nan 8.230 nan 0.000 0.437 275 D N -1.005 119.392 120.400 -0.005 0.000 2.117 275 D HA -0.287 4.353 4.640 0.000 0.000 0.198 275 D C 1.890 178.194 176.300 0.007 0.000 0.982 275 D CA 1.298 55.294 54.000 -0.006 0.000 0.828 275 D CB 0.050 40.842 40.800 -0.014 0.000 0.967 275 D HN 0.523 nan 8.370 nan 0.000 0.464 276 H N -0.394 118.656 119.070 -0.034 0.000 2.423 276 H HA 0.096 4.652 4.556 0.000 0.000 0.297 276 H C 1.821 177.135 175.328 -0.023 0.000 1.075 276 H CA 1.565 57.597 56.048 -0.027 0.000 1.342 276 H CB 0.170 29.915 29.762 -0.028 0.000 1.395 276 H HN 0.188 nan 8.280 nan 0.000 0.530 277 A N -0.300 122.588 122.820 0.113 0.000 2.169 277 A HA 0.054 4.374 4.320 0.000 0.000 0.212 277 A C 2.033 179.629 177.584 0.020 0.000 1.153 277 A CA 0.312 52.386 52.037 0.062 0.000 0.756 277 A CB -0.238 18.785 19.000 0.038 0.000 0.813 277 A HN 0.403 nan 8.150 nan 0.000 0.471 278 L N -0.619 120.606 121.223 0.002 0.000 2.162 278 L HA -0.080 4.260 4.340 0.000 0.000 0.205 278 L C 2.090 178.940 176.870 -0.032 0.000 1.086 278 L CA 0.726 55.557 54.840 -0.015 0.000 0.778 278 L CB -0.390 41.657 42.059 -0.019 0.000 0.928 278 L HN 0.284 nan 8.230 nan 0.000 0.446 279 N N -0.046 118.616 118.700 -0.064 0.000 2.135 279 N HA -0.192 4.548 4.740 0.000 0.000 0.186 279 N C 1.443 176.912 175.510 -0.069 0.000 1.027 279 N CA 1.266 54.258 53.050 -0.097 0.000 0.849 279 N CB -0.434 37.932 38.487 -0.201 0.000 1.002 279 N HN 0.168 nan 8.380 nan 0.000 0.425 280 D N 0.031 120.406 120.400 -0.042 0.000 2.309 280 D HA -0.068 4.573 4.640 0.000 0.000 0.212 280 D C 0.851 177.155 176.300 0.007 0.000 0.968 280 D CA 0.312 54.318 54.000 0.010 0.000 0.882 280 D CB 0.152 41.004 40.800 0.086 0.000 0.918 280 D HN 0.220 nan 8.370 nan 0.000 0.503 281 M N 0.000 119.599 119.600 -0.002 0.000 2.572 281 M HA 0.000 4.480 4.480 0.000 0.000 0.227 281 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 281 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411