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_H 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 0.000 174.903 174.900 0.005 0.000 0.946 233 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 234 E N 0.270 120.479 120.200 0.014 0.000 2.107 234 E HA 0.112 4.462 4.350 0.000 0.000 0.191 234 E C 2.471 179.095 176.600 0.040 0.000 0.982 234 E CA 0.517 56.935 56.400 0.029 0.000 0.809 234 E CB -0.022 29.695 29.700 0.028 0.000 0.756 234 E HN 0.358 nan 8.360 nan 0.000 0.459 235 L N 1.010 122.251 121.223 0.030 0.000 2.079 235 L HA -0.207 4.133 4.340 0.000 0.000 0.210 235 L C 2.638 179.528 176.870 0.035 0.000 1.081 235 L CA 0.918 55.777 54.840 0.032 0.000 0.752 235 L CB -0.299 41.773 42.059 0.022 0.000 0.896 235 L HN 0.345 nan 8.230 nan 0.000 0.433 236 L N -1.188 120.049 121.223 0.023 0.000 2.156 236 L HA -0.170 4.170 4.340 0.000 0.000 0.208 236 L C 2.575 179.461 176.870 0.025 0.000 1.095 236 L CA 1.101 55.953 54.840 0.020 0.000 0.770 236 L CB -0.058 42.003 42.059 0.002 0.000 0.914 236 L HN 0.261 nan 8.230 nan 0.000 0.439 237 S N -0.300 115.410 115.700 0.017 0.000 2.383 237 S HA -0.166 4.304 4.470 0.000 0.000 0.227 237 S C 1.832 176.484 174.600 0.086 0.000 1.026 237 S CA 1.023 59.223 58.200 0.001 0.000 0.981 237 S CB -0.001 63.224 63.200 0.042 0.000 0.818 237 S HN 0.352 nan 8.310 nan 0.000 0.472 238 K N 1.303 121.783 120.400 0.133 0.000 2.057 238 K HA -0.104 4.216 4.320 0.000 0.000 0.207 238 K C 2.082 178.749 176.600 0.112 0.000 1.049 238 K CA 1.421 57.805 56.287 0.162 0.000 0.931 238 K CB -0.217 32.345 32.500 0.104 0.000 0.714 238 K HN 0.246 nan 8.250 nan 0.000 0.440 239 N N 0.200 118.941 118.700 0.070 0.000 2.084 239 N HA -0.233 4.507 4.740 0.000 0.000 0.190 239 N C 1.728 177.256 175.510 0.030 0.000 1.030 239 N CA 1.286 54.362 53.050 0.044 0.000 0.849 239 N CB -0.227 38.282 38.487 0.037 0.000 1.012 239 N HN 0.221 nan 8.380 nan 0.000 0.423 240 Y N 0.483 120.715 120.300 -0.115 0.000 2.081 240 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 240 Y C 2.326 178.119 175.900 -0.179 0.000 1.163 240 Y CA 2.204 60.189 58.100 -0.191 0.000 1.135 240 Y CB -0.404 37.859 38.460 -0.329 0.000 0.970 240 Y HN 0.339 nan 8.280 nan 0.000 0.498 241 H N -0.293 118.822 119.070 0.075 0.000 2.389 241 H HA -0.126 4.430 4.556 0.000 0.000 0.299 241 H C 2.436 177.724 175.328 -0.068 0.000 1.081 241 H CA 1.771 57.811 56.048 -0.013 0.000 1.345 241 H CB -0.544 29.261 29.762 0.073 0.000 1.393 241 H HN 0.407 nan 8.280 nan 0.000 0.520 242 L N 0.693 121.955 121.223 0.065 0.000 2.046 242 L HA -0.146 4.194 4.340 0.000 0.000 0.208 242 L C 2.603 179.452 176.870 -0.035 0.000 1.077 242 L CA 1.058 55.908 54.840 0.018 0.000 0.747 242 L CB -0.187 41.886 42.059 0.023 0.000 0.896 242 L HN 0.156 nan 8.230 nan 0.000 0.432 243 E N 0.114 120.265 120.200 -0.080 0.000 2.110 243 E HA -0.176 4.174 4.350 0.000 0.000 0.193 243 E C 1.920 178.436 176.600 -0.140 0.000 0.988 243 E CA 0.983 57.317 56.400 -0.109 0.000 0.804 243 E CB -0.302 29.319 29.700 -0.132 0.000 0.745 243 E HN 0.510 nan 8.360 nan 0.000 0.458 244 N N 1.004 119.577 118.700 -0.212 0.000 2.188 244 N HA -0.157 4.583 4.740 0.000 0.000 0.184 244 N C 1.833 177.293 175.510 -0.084 0.000 1.018 244 N CA 0.939 53.881 53.050 -0.181 0.000 0.858 244 N CB -0.263 38.081 38.487 -0.237 0.000 0.989 244 N HN 0.176 nan 8.380 nan 0.000 0.426 245 E N 0.911 121.080 120.200 -0.052 0.000 2.072 245 E HA -0.042 4.308 4.350 0.000 0.000 0.191 245 E C 1.835 178.420 176.600 -0.026 0.000 0.985 245 E CA 0.558 56.944 56.400 -0.023 0.000 0.801 245 E CB -0.182 29.516 29.700 -0.004 0.000 0.750 245 E HN 0.010 nan 8.360 nan 0.000 0.452 246 V N 0.736 120.630 119.914 -0.032 0.000 2.295 246 V HA -0.270 3.851 4.120 0.000 0.000 0.246 246 V C 2.353 178.430 176.094 -0.030 0.000 1.049 246 V CA 1.867 64.151 62.300 -0.027 0.000 1.024 246 V CB -0.924 30.883 31.823 -0.028 0.000 0.648 246 V HN 0.469 nan 8.190 nan 0.000 0.447 247 A N -0.052 122.744 122.820 -0.041 0.000 1.902 247 A HA -0.272 4.049 4.320 0.000 0.000 0.217 247 A C 2.414 179.981 177.584 -0.028 0.000 1.181 247 A CA 2.118 54.132 52.037 -0.037 0.000 0.623 247 A CB -0.591 18.378 19.000 -0.051 0.000 0.818 247 A HN 0.507 nan 8.150 nan 0.000 0.443 248 R N -0.430 120.054 120.500 -0.028 0.000 2.075 248 R HA -0.039 4.301 4.340 0.000 0.000 0.232 248 R C 1.896 178.188 176.300 -0.013 0.000 1.126 248 R CA 1.515 57.604 56.100 -0.018 0.000 0.963 248 R CB -0.343 29.947 30.300 -0.016 0.000 0.858 248 R HN 0.514 nan 8.270 nan 0.000 0.435 249 L N 0.532 121.747 121.223 -0.013 0.000 2.109 249 L HA -0.081 4.259 4.340 0.000 0.000 0.207 249 L C 2.440 179.304 176.870 -0.009 0.000 1.086 249 L CA 1.283 56.117 54.840 -0.010 0.000 0.760 249 L CB -0.229 41.824 42.059 -0.009 0.000 0.910 249 L HN 0.130 nan 8.230 nan 0.000 0.437 250 K N -0.072 120.320 120.400 -0.012 0.000 2.147 250 K HA -0.205 4.115 4.320 0.000 0.000 0.205 250 K C 2.139 178.734 176.600 -0.010 0.000 1.049 250 K CA 1.043 57.323 56.287 -0.011 0.000 0.936 250 K CB -0.020 32.471 32.500 -0.014 0.000 0.722 250 K HN 0.174 nan 8.250 nan 0.000 0.446 251 K N 0.678 121.073 120.400 -0.010 0.000 2.062 251 K HA -0.097 4.223 4.320 0.000 0.000 0.205 251 K C 1.995 178.593 176.600 -0.003 0.000 1.051 251 K CA 0.632 56.915 56.287 -0.007 0.000 0.941 251 K CB 0.081 32.577 32.500 -0.008 0.000 0.719 251 K HN -0.038 nan 8.250 nan 0.000 0.440 252 L N 1.050 122.271 121.223 -0.003 0.000 2.012 252 L HA -0.192 4.148 4.340 0.000 0.000 0.210 252 L C 2.317 179.188 176.870 0.001 0.000 1.073 252 L CA 1.339 56.179 54.840 -0.001 0.000 0.748 252 L CB -0.867 41.191 42.059 -0.002 0.000 0.891 252 L HN -0.015 nan 8.230 nan 0.000 0.431 253 V N -0.611 119.302 119.914 -0.001 0.000 2.261 253 V HA -0.290 3.831 4.120 0.000 0.000 0.246 253 V C 2.317 178.412 176.094 0.001 0.000 1.047 253 V CA 1.867 64.166 62.300 -0.000 0.000 1.015 253 V CB -0.567 31.254 31.823 -0.003 0.000 0.642 253 V HN 0.384 nan 8.190 nan 0.000 0.446 254 D N 0.090 120.489 120.400 -0.002 0.000 2.133 254 D HA -0.197 4.443 4.640 0.000 0.000 0.195 254 D C 1.823 178.126 176.300 0.006 0.000 0.997 254 D CA 1.453 55.452 54.000 -0.002 0.000 0.840 254 D CB -0.195 40.602 40.800 -0.005 0.000 0.947 254 D HN 0.422 nan 8.370 nan 0.000 0.452 255 D N -0.503 119.901 120.400 0.007 0.000 2.117 255 D HA -0.100 4.540 4.640 0.000 0.000 0.197 255 D C 2.278 178.589 176.300 0.019 0.000 0.987 255 D CA 0.439 54.446 54.000 0.013 0.000 0.829 255 D CB -0.316 40.490 40.800 0.010 0.000 0.961 255 D HN 0.284 nan 8.370 nan 0.000 0.460 256 L N 0.716 121.948 121.223 0.015 0.000 2.056 256 L HA -0.140 4.200 4.340 0.000 0.000 0.207 256 L C 2.309 179.196 176.870 0.029 0.000 1.078 256 L CA 1.151 56.002 54.840 0.019 0.000 0.749 256 L CB -0.232 41.834 42.059 0.012 0.000 0.901 256 L HN 0.006 nan 8.230 nan 0.000 0.433 257 E N -0.242 119.974 120.200 0.027 0.000 2.110 257 E HA -0.221 4.129 4.350 0.000 0.000 0.193 257 E C 1.687 178.329 176.600 0.069 0.000 0.988 257 E CA 1.189 57.612 56.400 0.038 0.000 0.804 257 E CB -0.031 29.679 29.700 0.016 0.000 0.745 257 E HN 0.446 nan 8.360 nan 0.000 0.458 258 D N 0.727 121.162 120.400 0.058 0.000 2.097 258 D HA -0.143 4.497 4.640 0.000 0.000 0.195 258 D C 1.876 178.241 176.300 0.108 0.000 0.989 258 D CA 0.862 54.915 54.000 0.089 0.000 0.827 258 D CB -0.098 40.736 40.800 0.055 0.000 0.966 258 D HN 0.122 nan 8.370 nan 0.000 0.456 259 E N 0.155 120.395 120.200 0.067 0.000 2.110 259 E HA -0.139 4.211 4.350 0.000 0.000 0.193 259 E C 2.153 178.784 176.600 0.051 0.000 0.988 259 E CA 0.307 56.737 56.400 0.050 0.000 0.804 259 E CB -0.194 29.524 29.700 0.031 0.000 0.745 259 E HN 0.195 nan 8.360 nan 0.000 0.458 260 L N 0.286 121.546 121.223 0.062 0.000 2.056 260 L HA -0.156 4.184 4.340 0.000 0.000 0.207 260 L C 2.282 179.199 176.870 0.079 0.000 1.078 260 L CA 1.429 56.303 54.840 0.056 0.000 0.749 260 L CB -1.053 41.038 42.059 0.053 0.000 0.901 260 L HN 0.136 nan 8.230 nan 0.000 0.433 261 Y N 0.150 120.454 120.300 0.006 0.000 2.145 261 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 261 Y C 2.381 178.291 175.900 0.016 0.000 1.145 261 Y CA 1.763 59.869 58.100 0.010 0.000 1.148 261 Y CB -0.483 37.981 38.460 0.007 0.000 0.981 261 Y HN 0.170 nan 8.280 nan 0.000 0.507 262 A N -0.076 122.715 122.820 -0.048 0.000 1.908 262 A HA -0.279 4.041 4.320 0.000 0.000 0.218 262 A C 2.164 179.685 177.584 -0.105 0.000 1.181 262 A CA 1.990 53.962 52.037 -0.109 0.000 0.627 262 A CB -0.907 18.094 19.000 0.003 0.000 0.818 262 A HN 0.587 nan 8.150 nan 0.000 0.445 263 Q N 0.247 120.017 119.800 -0.050 0.000 2.079 263 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 263 Q C 2.034 178.020 176.000 -0.023 0.000 0.974 263 Q CA 2.262 58.051 55.803 -0.023 0.000 0.840 263 Q CB -0.314 28.422 28.738 -0.003 0.000 0.898 263 Q HN 0.683 nan 8.270 nan 0.000 0.430 264 K N -0.285 120.077 120.400 -0.063 0.000 2.063 264 K HA -0.152 4.168 4.320 0.000 0.000 0.208 264 K C 1.870 178.433 176.600 -0.062 0.000 1.048 264 K CA 1.430 57.686 56.287 -0.051 0.000 0.928 264 K CB -0.198 32.260 32.500 -0.070 0.000 0.713 264 K HN 0.336 nan 8.250 nan 0.000 0.442 265 L N 0.719 121.821 121.223 -0.201 0.000 2.109 265 L HA -0.119 4.221 4.340 0.000 0.000 0.207 265 L C 2.662 179.484 176.870 -0.080 0.000 1.086 265 L CA 1.000 55.730 54.840 -0.183 0.000 0.760 265 L CB -0.402 41.478 42.059 -0.297 0.000 0.910 265 L HN 0.193 nan 8.230 nan 0.000 0.437 266 K N -0.281 120.086 120.400 -0.055 0.000 2.032 266 K HA -0.257 4.063 4.320 0.000 0.000 0.209 266 K C 2.182 178.790 176.600 0.013 0.000 1.048 266 K CA 1.919 58.195 56.287 -0.019 0.000 0.927 266 K CB -0.337 32.161 32.500 -0.003 0.000 0.712 266 K HN 0.196 nan 8.250 nan 0.000 0.441 267 Y N 1.947 122.213 120.300 -0.057 0.000 2.145 267 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 267 Y C 2.057 177.935 175.900 -0.037 0.000 1.145 267 Y CA 1.785 59.861 58.100 -0.040 0.000 1.148 267 Y CB -0.026 38.413 38.460 -0.035 0.000 0.981 267 Y HN -0.048 nan 8.280 nan 0.000 0.507 268 K N 0.032 120.436 120.400 0.006 0.000 2.074 268 K HA -0.231 4.089 4.320 0.000 0.000 0.209 268 K C 2.345 178.864 176.600 -0.136 0.000 1.048 268 K CA 1.453 57.695 56.287 -0.074 0.000 0.926 268 K CB -0.480 32.019 32.500 -0.001 0.000 0.713 268 K HN 0.444 nan 8.250 nan 0.000 0.444 269 A N 1.266 124.023 122.820 -0.105 0.000 1.902 269 A HA -0.155 4.165 4.320 0.000 0.000 0.217 269 A C 2.125 179.636 177.584 -0.122 0.000 1.181 269 A CA 1.273 53.252 52.037 -0.097 0.000 0.623 269 A CB -0.481 18.476 19.000 -0.073 0.000 0.818 269 A HN 0.354 nan 8.150 nan 0.000 0.443 270 I N -1.127 119.349 120.570 -0.158 0.000 2.500 270 I HA -0.132 4.038 4.170 0.000 0.000 0.252 270 I C 2.564 178.553 176.117 -0.214 0.000 1.142 270 I CA 1.304 62.509 61.300 -0.158 0.000 1.451 270 I CB -0.065 37.858 38.000 -0.128 0.000 1.093 270 I HN 0.364 nan 8.210 nan 0.000 0.430 271 S N 0.752 116.237 115.700 -0.359 0.000 2.370 271 S HA -0.292 4.178 4.470 0.000 0.000 0.226 271 S C 1.931 176.432 174.600 -0.165 0.000 1.033 271 S CA 2.161 60.153 58.200 -0.348 0.000 1.011 271 S CB -0.259 62.637 63.200 -0.506 0.000 0.852 271 S HN 0.597 nan 8.310 nan 0.000 0.457 272 E N 1.173 121.296 120.200 -0.128 0.000 2.106 272 E HA -0.091 4.259 4.350 0.000 0.000 0.192 272 E C 1.922 178.505 176.600 -0.028 0.000 0.984 272 E CA 1.676 58.039 56.400 -0.062 0.000 0.806 272 E CB -0.516 29.150 29.700 -0.058 0.000 0.750 272 E HN 0.674 nan 8.360 nan 0.000 0.458 273 E N -0.672 119.495 120.200 -0.054 0.000 2.085 273 E HA -0.190 4.160 4.350 0.000 0.000 0.194 273 E C 1.940 178.551 176.600 0.017 0.000 0.994 273 E CA 1.204 57.588 56.400 -0.026 0.000 0.801 273 E CB -0.178 29.490 29.700 -0.053 0.000 0.743 273 E HN 0.307 nan 8.360 nan 0.000 0.453 274 L N 0.978 122.187 121.223 -0.024 0.000 2.027 274 L HA -0.127 4.213 4.340 0.000 0.000 0.206 274 L C 1.816 178.686 176.870 0.001 0.000 1.074 274 L CA 2.216 57.045 54.840 -0.018 0.000 0.745 274 L CB -0.526 41.502 42.059 -0.051 0.000 0.898 274 L HN 0.086 nan 8.230 nan 0.000 0.433 275 D N -1.738 118.661 120.400 -0.002 0.000 2.133 275 D HA -0.315 4.325 4.640 0.000 0.000 0.195 275 D C 2.164 178.482 176.300 0.031 0.000 0.997 275 D CA 1.689 55.694 54.000 0.008 0.000 0.840 275 D CB -0.002 40.801 40.800 0.005 0.000 0.947 275 D HN 0.650 nan 8.370 nan 0.000 0.452 276 H N -0.663 118.387 119.070 -0.033 0.000 2.326 276 H HA 0.071 4.627 4.556 0.000 0.000 0.301 276 H C 1.892 177.206 175.328 -0.023 0.000 1.081 276 H CA 1.933 57.965 56.048 -0.026 0.000 1.334 276 H CB -0.297 29.448 29.762 -0.028 0.000 1.385 276 H HN 0.145 nan 8.280 nan 0.000 0.504 277 A N 0.499 123.352 122.820 0.054 0.000 1.940 277 A HA -0.118 4.202 4.320 0.000 0.000 0.219 277 A C 2.403 179.957 177.584 -0.050 0.000 1.176 277 A CA 1.679 53.715 52.037 -0.003 0.000 0.631 277 A CB -0.744 18.275 19.000 0.031 0.000 0.814 277 A HN 0.500 nan 8.150 nan 0.000 0.446 278 L N -1.453 119.745 121.223 -0.041 0.000 2.209 278 L HA -0.021 4.319 4.340 0.000 0.000 0.207 278 L C 2.236 179.070 176.870 -0.059 0.000 1.094 278 L CA 1.176 55.991 54.840 -0.041 0.000 0.790 278 L CB -0.381 41.663 42.059 -0.024 0.000 0.932 278 L HN 0.502 nan 8.230 nan 0.000 0.447 279 N N -0.392 118.260 118.700 -0.080 0.000 2.515 279 N HA -0.165 4.575 4.740 0.000 0.000 0.185 279 N C 1.221 176.654 175.510 -0.129 0.000 1.109 279 N CA 0.229 53.225 53.050 -0.089 0.000 0.903 279 N CB 0.296 38.736 38.487 -0.078 0.000 0.969 279 N HN 0.198 nan 8.380 nan 0.000 0.450 280 D N -0.163 120.130 120.400 -0.177 0.000 2.213 280 D HA -0.004 4.636 4.640 0.000 0.000 0.205 280 D C 0.859 177.098 176.300 -0.101 0.000 0.961 280 D CA 0.763 54.652 54.000 -0.185 0.000 0.853 280 D CB 0.339 40.991 40.800 -0.247 0.000 0.967 280 D HN 0.307 nan 8.370 nan 0.000 0.496 281 M N 0.000 119.554 119.600 -0.076 0.000 2.572 281 M HA 0.000 4.480 4.480 0.000 0.000 0.227 281 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 281 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411