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_C DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDMT 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 0.000 174.887 174.900 -0.022 0.000 0.946 233 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 234 E N -0.360 119.834 120.200 -0.010 0.000 2.058 234 E HA -0.092 4.259 4.350 0.001 0.000 0.194 234 E C 2.413 179.004 176.600 -0.015 0.000 0.997 234 E CA 2.044 58.442 56.400 -0.004 0.000 0.801 234 E CB -0.222 29.482 29.700 0.006 0.000 0.746 234 E HN 0.324 nan 8.360 nan 0.000 0.450 235 L N -0.183 121.030 121.223 -0.016 0.000 2.027 235 L HA -0.086 4.254 4.340 0.001 0.000 0.206 235 L C 2.077 178.929 176.870 -0.031 0.000 1.074 235 L CA 1.451 56.281 54.840 -0.017 0.000 0.745 235 L CB -0.821 41.232 42.059 -0.011 0.000 0.898 235 L HN 0.257 nan 8.230 nan 0.000 0.433 236 L N -0.572 120.628 121.223 -0.038 0.000 2.012 236 L HA -0.208 4.133 4.340 0.001 0.000 0.210 236 L C 2.655 179.477 176.870 -0.081 0.000 1.073 236 L CA 1.994 56.803 54.840 -0.051 0.000 0.748 236 L CB -1.421 40.601 42.059 -0.061 0.000 0.891 236 L HN 0.332 nan 8.230 nan 0.000 0.431 237 S N -0.803 114.823 115.700 -0.122 0.000 2.368 237 S HA -0.224 4.247 4.470 0.001 0.000 0.225 237 S C 1.929 176.248 174.600 -0.468 0.000 1.030 237 S CA 1.414 59.454 58.200 -0.267 0.000 0.999 237 S CB -0.164 62.940 63.200 -0.161 0.000 0.844 237 S HN 0.286 nan 8.310 nan 0.000 0.459 238 K N 2.294 122.579 120.400 -0.192 0.000 2.020 238 K HA -0.092 4.229 4.320 0.001 0.000 0.212 238 K C 1.628 178.194 176.600 -0.058 0.000 1.050 238 K CA 1.703 57.941 56.287 -0.082 0.000 0.929 238 K CB -0.604 31.893 32.500 -0.005 0.000 0.714 238 K HN 0.150 nan 8.250 nan 0.000 0.443 239 N N -0.492 118.187 118.700 -0.035 0.000 2.149 239 N HA -0.183 4.557 4.740 0.001 0.000 0.188 239 N C 1.615 177.147 175.510 0.038 0.000 1.019 239 N CA 1.422 54.475 53.050 0.006 0.000 0.857 239 N CB -0.484 38.012 38.487 0.014 0.000 0.997 239 N HN 0.386 nan 8.380 nan 0.000 0.426 240 Y N 1.025 121.239 120.300 -0.143 0.000 2.145 240 Y HA -0.258 4.293 4.550 0.002 0.000 0.286 240 Y C 2.346 178.238 175.900 -0.013 0.000 1.145 240 Y CA 1.605 59.640 58.100 -0.108 0.000 1.148 240 Y CB -0.078 38.282 38.460 -0.168 0.000 0.981 240 Y HN 0.200 nan 8.280 nan 0.000 0.507 241 H N 0.106 119.165 119.070 -0.020 0.000 2.353 241 H HA -0.172 4.385 4.556 0.001 0.000 0.300 241 H C 2.384 177.647 175.328 -0.109 0.000 1.090 241 H CA 1.779 57.761 56.048 -0.110 0.000 1.327 241 H CB -0.818 28.936 29.762 -0.013 0.000 1.383 241 H HN 0.401 nan 8.280 nan 0.000 0.508 242 L N 0.521 121.775 121.223 0.051 0.000 2.083 242 L HA -0.170 4.171 4.340 0.001 0.000 0.209 242 L C 2.430 179.287 176.870 -0.022 0.000 1.083 242 L CA 1.255 56.103 54.840 0.013 0.000 0.752 242 L CB -0.336 41.732 42.059 0.016 0.000 0.899 242 L HN 0.288 nan 8.230 nan 0.000 0.433 243 E N 0.234 120.407 120.200 -0.046 0.000 2.051 243 E HA -0.209 4.141 4.350 0.001 0.000 0.192 243 E C 1.888 178.430 176.600 -0.096 0.000 0.991 243 E CA 1.520 57.885 56.400 -0.059 0.000 0.799 243 E CB -0.193 29.480 29.700 -0.045 0.000 0.748 243 E HN 0.601 nan 8.360 nan 0.000 0.449 244 N N 0.541 119.135 118.700 -0.176 0.000 2.166 244 N HA -0.165 4.575 4.740 0.001 0.000 0.186 244 N C 1.787 177.245 175.510 -0.086 0.000 1.019 244 N CA 0.600 53.554 53.050 -0.161 0.000 0.856 244 N CB 0.044 38.389 38.487 -0.236 0.000 0.993 244 N HN 0.069 nan 8.380 nan 0.000 0.426 245 E N 0.880 121.042 120.200 -0.063 0.000 2.058 245 E HA -0.145 4.206 4.350 0.001 0.000 0.194 245 E C 2.239 178.821 176.600 -0.029 0.000 0.997 245 E CA 0.806 57.184 56.400 -0.037 0.000 0.801 245 E CB -0.358 29.331 29.700 -0.019 0.000 0.746 245 E HN 0.175 nan 8.360 nan 0.000 0.450 246 V N 1.568 121.465 119.914 -0.028 0.000 2.287 246 V HA -0.306 3.815 4.120 0.001 0.000 0.248 246 V C 2.497 178.578 176.094 -0.021 0.000 1.053 246 V CA 2.026 64.314 62.300 -0.020 0.000 1.027 246 V CB -0.967 30.846 31.823 -0.016 0.000 0.646 246 V HN 0.279 nan 8.190 nan 0.000 0.447 247 A N -0.024 122.779 122.820 -0.029 0.000 1.877 247 A HA -0.276 4.045 4.320 0.001 0.000 0.216 247 A C 2.426 179.996 177.584 -0.023 0.000 1.186 247 A CA 2.187 54.209 52.037 -0.025 0.000 0.620 247 A CB -0.623 18.357 19.000 -0.033 0.000 0.822 247 A HN 0.502 nan 8.150 nan 0.000 0.443 248 R N -0.370 120.113 120.500 -0.028 0.000 2.083 248 R HA -0.102 4.238 4.340 0.001 0.000 0.237 248 R C 1.986 178.276 176.300 -0.017 0.000 1.137 248 R CA 1.815 57.901 56.100 -0.023 0.000 0.951 248 R CB -0.424 29.858 30.300 -0.029 0.000 0.851 248 R HN 0.512 nan 8.270 nan 0.000 0.434 249 L N 0.565 121.778 121.223 -0.016 0.000 2.093 249 L HA -0.115 4.226 4.340 0.001 0.000 0.208 249 L C 2.521 179.385 176.870 -0.009 0.000 1.085 249 L CA 1.337 56.170 54.840 -0.012 0.000 0.755 249 L CB -0.266 41.786 42.059 -0.011 0.000 0.904 249 L HN 0.174 nan 8.230 nan 0.000 0.435 250 K N 0.234 120.628 120.400 -0.010 0.000 2.057 250 K HA -0.239 4.082 4.320 0.001 0.000 0.207 250 K C 2.161 178.757 176.600 -0.006 0.000 1.049 250 K CA 1.409 57.691 56.287 -0.008 0.000 0.931 250 K CB -0.100 32.395 32.500 -0.008 0.000 0.714 250 K HN 0.170 nan 8.250 nan 0.000 0.440 251 K N 1.039 121.434 120.400 -0.007 0.000 2.057 251 K HA -0.165 4.156 4.320 0.001 0.000 0.207 251 K C 2.149 178.748 176.600 -0.002 0.000 1.049 251 K CA 0.944 57.228 56.287 -0.004 0.000 0.931 251 K CB -0.089 32.408 32.500 -0.006 0.000 0.714 251 K HN -0.023 nan 8.250 nan 0.000 0.440 252 L N 1.104 122.325 121.223 -0.004 0.000 2.017 252 L HA -0.156 4.185 4.340 0.001 0.000 0.208 252 L C 2.071 178.941 176.870 0.000 0.000 1.073 252 L CA 1.428 56.267 54.840 -0.002 0.000 0.745 252 L CB -0.533 41.524 42.059 -0.004 0.000 0.894 252 L HN 0.029 nan 8.230 nan 0.000 0.432 253 V N 0.067 119.980 119.914 -0.002 0.000 2.252 253 V HA -0.361 3.759 4.120 0.001 0.000 0.249 253 V C 2.344 178.439 176.094 0.002 0.000 1.056 253 V CA 2.162 64.461 62.300 -0.001 0.000 1.022 253 V CB -0.826 30.994 31.823 -0.004 0.000 0.641 253 V HN 0.471 nan 8.190 nan 0.000 0.445 254 D N -0.120 120.281 120.400 0.001 0.000 2.123 254 D HA -0.160 4.481 4.640 0.001 0.000 0.196 254 D C 1.928 178.235 176.300 0.011 0.000 0.992 254 D CA 1.506 55.508 54.000 0.003 0.000 0.833 254 D CB -0.408 40.392 40.800 0.000 0.000 0.954 254 D HN 0.456 nan 8.370 nan 0.000 0.455 255 D N 0.075 120.482 120.400 0.011 0.000 2.144 255 D HA -0.053 4.588 4.640 0.001 0.000 0.200 255 D C 2.367 178.680 176.300 0.022 0.000 0.978 255 D CA 0.263 54.274 54.000 0.017 0.000 0.833 255 D CB -0.236 40.571 40.800 0.012 0.000 0.961 255 D HN 0.234 nan 8.370 nan 0.000 0.470 256 L N 0.752 121.985 121.223 0.017 0.000 2.093 256 L HA -0.134 4.207 4.340 0.001 0.000 0.208 256 L C 2.323 179.210 176.870 0.029 0.000 1.085 256 L CA 1.092 55.943 54.840 0.019 0.000 0.755 256 L CB -0.283 41.783 42.059 0.011 0.000 0.904 256 L HN -0.020 nan 8.230 nan 0.000 0.435 257 E N -0.089 120.127 120.200 0.027 0.000 2.077 257 E HA -0.269 4.082 4.350 0.001 0.000 0.193 257 E C 1.709 178.353 176.600 0.073 0.000 0.989 257 E CA 1.503 57.924 56.400 0.035 0.000 0.800 257 E CB -0.061 29.646 29.700 0.011 0.000 0.746 257 E HN 0.424 nan 8.360 nan 0.000 0.452 258 D N 0.644 121.087 120.400 0.072 0.000 2.104 258 D HA -0.224 4.416 4.640 0.001 0.000 0.194 258 D C 1.937 178.312 176.300 0.126 0.000 0.994 258 D CA 1.385 55.457 54.000 0.119 0.000 0.830 258 D CB 0.025 40.873 40.800 0.080 0.000 0.959 258 D HN -0.029 nan 8.370 nan 0.000 0.452 259 E N -0.440 119.803 120.200 0.072 0.000 2.077 259 E HA -0.141 4.210 4.350 0.001 0.000 0.193 259 E C 1.946 178.575 176.600 0.049 0.000 0.989 259 E CA 0.629 57.057 56.400 0.047 0.000 0.800 259 E CB -0.574 29.143 29.700 0.029 0.000 0.746 259 E HN 0.334 nan 8.360 nan 0.000 0.452 260 L N -0.026 121.235 121.223 0.064 0.000 2.083 260 L HA -0.130 4.211 4.340 0.001 0.000 0.209 260 L C 2.124 179.055 176.870 0.102 0.000 1.083 260 L CA 1.772 56.650 54.840 0.062 0.000 0.752 260 L CB -1.028 41.063 42.059 0.053 0.000 0.899 260 L HN 0.302 nan 8.230 nan 0.000 0.433 261 Y N 0.344 120.646 120.300 0.003 0.000 2.114 261 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 261 Y C 2.423 178.332 175.900 0.015 0.000 1.143 261 Y CA 1.705 59.810 58.100 0.008 0.000 1.135 261 Y CB -0.966 37.498 38.460 0.006 0.000 0.980 261 Y HN 0.214 nan 8.280 nan 0.000 0.499 262 A N 0.440 123.148 122.820 -0.187 0.000 1.917 262 A HA -0.258 4.062 4.320 0.001 0.000 0.219 262 A C 2.103 179.610 177.584 -0.128 0.000 1.182 262 A CA 2.020 53.923 52.037 -0.224 0.000 0.633 262 A CB -0.720 18.224 19.000 -0.093 0.000 0.819 262 A HN 0.597 nan 8.150 nan 0.000 0.448 263 Q N -0.092 119.679 119.800 -0.048 0.000 2.124 263 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 263 Q C 1.957 177.966 176.000 0.015 0.000 0.977 263 Q CA 1.715 57.514 55.803 -0.007 0.000 0.850 263 Q CB -0.363 28.380 28.738 0.007 0.000 0.901 263 Q HN 0.752 nan 8.270 nan 0.000 0.429 264 K N 0.323 120.723 120.400 -0.001 0.000 2.097 264 K HA -0.029 4.292 4.320 0.001 0.000 0.205 264 K C 2.279 178.899 176.600 0.034 0.000 1.050 264 K CA 0.667 56.975 56.287 0.036 0.000 0.938 264 K CB -0.097 32.434 32.500 0.052 0.000 0.718 264 K HN 0.139 nan 8.250 nan 0.000 0.442 265 L N 1.206 122.375 121.223 -0.090 0.000 2.046 265 L HA -0.178 4.162 4.340 0.001 0.000 0.208 265 L C 2.642 179.487 176.870 -0.042 0.000 1.077 265 L CA 1.226 56.002 54.840 -0.106 0.000 0.747 265 L CB -0.409 41.502 42.059 -0.247 0.000 0.896 265 L HN 0.178 nan 8.230 nan 0.000 0.432 266 K N -0.251 120.134 120.400 -0.026 0.000 2.026 266 K HA -0.266 4.055 4.320 0.001 0.000 0.208 266 K C 2.327 178.945 176.600 0.030 0.000 1.048 266 K CA 1.794 58.080 56.287 -0.001 0.000 0.929 266 K CB -0.284 32.220 32.500 0.007 0.000 0.713 266 K HN 0.151 nan 8.250 nan 0.000 0.439 267 Y N 1.720 121.997 120.300 -0.039 0.000 2.181 267 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 267 Y C 2.314 178.197 175.900 -0.028 0.000 1.146 267 Y CA 2.166 60.249 58.100 -0.028 0.000 1.164 267 Y CB -0.095 38.352 38.460 -0.022 0.000 0.982 267 Y HN 0.016 nan 8.280 nan 0.000 0.515 268 K N 0.100 120.530 120.400 0.051 0.000 2.097 268 K HA -0.188 4.133 4.320 0.001 0.000 0.206 268 K C 2.185 178.721 176.600 -0.106 0.000 1.049 268 K CA 1.224 57.492 56.287 -0.030 0.000 0.933 268 K CB -0.388 32.134 32.500 0.036 0.000 0.717 268 K HN 0.391 nan 8.250 nan 0.000 0.442 269 A N 1.486 124.256 122.820 -0.082 0.000 1.858 269 A HA -0.152 4.169 4.320 0.001 0.000 0.216 269 A C 2.137 179.657 177.584 -0.107 0.000 1.190 269 A CA 1.533 53.525 52.037 -0.075 0.000 0.617 269 A CB -0.581 18.389 19.000 -0.050 0.000 0.827 269 A HN 0.502 nan 8.150 nan 0.000 0.443 270 I N -0.912 119.571 120.570 -0.145 0.000 2.546 270 I HA -0.139 4.032 4.170 0.001 0.000 0.255 270 I C 2.504 178.490 176.117 -0.220 0.000 1.163 270 I CA 1.358 62.566 61.300 -0.155 0.000 1.457 270 I CB -0.013 37.906 38.000 -0.134 0.000 1.092 270 I HN 0.352 nan 8.210 nan 0.000 0.434 271 S N 0.679 116.176 115.700 -0.339 0.000 2.368 271 S HA -0.219 4.252 4.470 0.001 0.000 0.224 271 S C 1.797 176.266 174.600 -0.218 0.000 1.029 271 S CA 1.716 59.708 58.200 -0.347 0.000 0.988 271 S CB -0.208 62.715 63.200 -0.462 0.000 0.838 271 S HN 0.562 nan 8.310 nan 0.000 0.462 272 E N 0.459 120.546 120.200 -0.189 0.000 2.107 272 E HA -0.114 4.237 4.350 0.001 0.000 0.191 272 E C 2.123 178.596 176.600 -0.211 0.000 0.982 272 E CA 0.945 57.218 56.400 -0.212 0.000 0.809 272 E CB -0.149 29.460 29.700 -0.151 0.000 0.756 272 E HN 0.630 nan 8.360 nan 0.000 0.459 273 E N 0.983 121.130 120.200 -0.088 0.000 2.085 273 E HA -0.204 4.147 4.350 0.001 0.000 0.194 273 E C 2.124 178.710 176.600 -0.023 0.000 0.994 273 E CA 0.669 57.068 56.400 -0.001 0.000 0.801 273 E CB 0.018 29.714 29.700 -0.007 0.000 0.743 273 E HN 0.184 nan 8.360 nan 0.000 0.453 274 L N 1.325 122.501 121.223 -0.079 0.000 2.017 274 L HA -0.188 4.153 4.340 0.001 0.000 0.208 274 L C 1.471 178.300 176.870 -0.068 0.000 1.073 274 L CA 2.028 56.828 54.840 -0.068 0.000 0.745 274 L CB -0.824 41.181 42.059 -0.091 0.000 0.894 274 L HN 0.139 nan 8.230 nan 0.000 0.432 275 D N -0.616 119.708 120.400 -0.127 0.000 2.149 275 D HA -0.211 4.430 4.640 0.001 0.000 0.198 275 D C 1.987 178.224 176.300 -0.106 0.000 0.990 275 D CA 1.399 55.315 54.000 -0.141 0.000 0.839 275 D CB -0.228 40.447 40.800 -0.208 0.000 0.948 275 D HN 0.584 nan 8.370 nan 0.000 0.460 276 H N -0.153 118.900 119.070 -0.029 0.000 2.423 276 H HA 0.098 4.655 4.556 0.003 0.000 0.297 276 H C 2.001 177.317 175.328 -0.020 0.000 1.075 276 H CA 0.971 57.006 56.048 -0.022 0.000 1.342 276 H CB 0.193 29.941 29.762 -0.023 0.000 1.395 276 H HN 0.101 nan 8.280 nan 0.000 0.530 277 A N 0.591 123.467 122.820 0.093 0.000 2.067 277 A HA -0.065 4.256 4.320 0.001 0.000 0.219 277 A C 1.997 179.596 177.584 0.026 0.000 1.158 277 A CA 0.966 53.029 52.037 0.044 0.000 0.661 277 A CB -0.289 18.724 19.000 0.021 0.000 0.801 277 A HN 0.339 nan 8.150 nan 0.000 0.452 278 L N -1.423 119.811 121.223 0.018 0.000 2.554 278 L HA 0.069 4.410 4.340 0.001 0.000 0.225 278 L C 1.567 178.445 176.870 0.015 0.000 1.104 278 L CA 0.323 55.168 54.840 0.008 0.000 0.866 278 L CB -0.323 41.732 42.059 -0.006 0.000 1.047 278 L HN 0.415 nan 8.230 nan 0.000 0.468 279 N N 0.213 118.932 118.700 0.031 0.000 2.494 279 N HA -0.113 4.628 4.740 0.001 0.000 0.182 279 N C 0.338 175.866 175.510 0.029 0.000 1.076 279 N CA 0.355 53.426 53.050 0.036 0.000 0.908 279 N CB 0.210 38.738 38.487 0.068 0.000 0.967 279 N HN 0.246 nan 8.380 nan 0.000 0.449 280 D N 0.005 120.421 120.400 0.026 0.000 2.340 280 D HA 0.084 4.724 4.640 0.001 0.000 0.220 280 D C 1.007 177.313 176.300 0.010 0.000 1.039 280 D CA 0.525 54.534 54.000 0.016 0.000 0.866 280 D CB 0.229 41.037 40.800 0.013 0.000 0.913 280 D HN 0.285 nan 8.370 nan 0.000 0.523 281 M N -0.714 118.892 119.600 0.010 0.000 2.333 281 M HA 0.154 4.635 4.480 0.001 0.000 0.257 281 M C 0.011 176.315 176.300 0.006 0.000 1.078 281 M CA 0.498 55.802 55.300 0.007 0.000 1.005 281 M CB 0.756 33.359 32.600 0.005 0.000 1.444 281 M HN -0.223 nan 8.290 nan 0.000 0.496 282 T N 0.000 114.559 114.554 0.008 0.000 0.000 282 T HA 0.000 4.351 4.350 0.001 0.000 0.000 282 T CA 0.000 62.104 62.100 0.007 0.000 0.000 282 T CB 0.000 68.872 68.868 0.007 0.000 0.000 282 T HN 0.000 nan 8.240 nan 0.000 0.000