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_G DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDMT DATA SEQUENCE SI 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 3.958 3.960 -0.004 0.000 0.244 233 G C 0.000 174.914 174.900 0.023 0.000 0.946 233 G CA 0.000 45.109 45.100 0.016 0.000 0.502 234 E N 1.834 122.048 120.200 0.023 0.000 3.343 234 E HA 0.361 4.708 4.350 -0.004 0.000 0.221 234 E C 1.871 178.492 176.600 0.034 0.000 1.224 234 E CA -0.571 55.847 56.400 0.030 0.000 1.057 234 E CB 0.411 30.125 29.700 0.024 0.000 3.107 234 E HN 0.200 nan 8.360 nan 0.000 0.568 235 L N 1.018 122.257 121.223 0.026 0.000 2.056 235 L HA 0.031 4.369 4.340 -0.004 0.000 0.207 235 L C 2.539 179.427 176.870 0.030 0.000 1.078 235 L CA 0.974 55.831 54.840 0.029 0.000 0.749 235 L CB -0.482 41.589 42.059 0.020 0.000 0.901 235 L HN 0.171 nan 8.230 nan 0.000 0.433 236 L N -0.639 120.595 121.223 0.018 0.000 2.079 236 L HA -0.225 4.113 4.340 -0.004 0.000 0.210 236 L C 2.693 179.574 176.870 0.018 0.000 1.081 236 L CA 1.217 56.064 54.840 0.012 0.000 0.752 236 L CB -0.467 41.587 42.059 -0.009 0.000 0.896 236 L HN 0.237 nan 8.230 nan 0.000 0.433 237 S N -0.490 115.222 115.700 0.020 0.000 2.371 237 S HA -0.119 4.349 4.470 -0.004 0.000 0.224 237 S C 1.889 176.535 174.600 0.077 0.000 1.029 237 S CA 0.963 59.178 58.200 0.025 0.000 0.978 237 S CB -0.046 63.187 63.200 0.055 0.000 0.833 237 S HN 0.376 nan 8.310 nan 0.000 0.466 238 K N 1.641 122.108 120.400 0.112 0.000 2.097 238 K HA 0.003 4.321 4.320 -0.004 0.000 0.205 238 K C 1.826 178.489 176.600 0.105 0.000 1.050 238 K CA 1.185 57.563 56.287 0.151 0.000 0.938 238 K CB -0.295 32.265 32.500 0.100 0.000 0.718 238 K HN 0.385 nan 8.250 nan 0.000 0.442 239 N N 0.255 118.995 118.700 0.066 0.000 2.120 239 N HA -0.214 4.523 4.740 -0.004 0.000 0.188 239 N C 1.871 177.403 175.510 0.037 0.000 1.024 239 N CA 1.076 54.154 53.050 0.047 0.000 0.852 239 N CB -0.183 38.328 38.487 0.039 0.000 1.003 239 N HN 0.235 nan 8.380 nan 0.000 0.424 240 Y N 1.537 121.769 120.300 -0.114 0.000 2.165 240 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 240 Y C 2.364 178.170 175.900 -0.157 0.000 1.155 240 Y CA 1.619 59.615 58.100 -0.173 0.000 1.164 240 Y CB -0.199 38.098 38.460 -0.271 0.000 0.978 240 Y HN 0.184 nan 8.280 nan 0.000 0.513 241 H N 0.164 119.147 119.070 -0.146 0.000 2.333 241 H HA -0.104 4.450 4.556 -0.004 0.000 0.302 241 H C 2.470 177.702 175.328 -0.160 0.000 1.075 241 H CA 1.790 57.703 56.048 -0.225 0.000 1.348 241 H CB -0.577 29.149 29.762 -0.061 0.000 1.393 241 H HN 0.399 nan 8.280 nan 0.000 0.509 242 L N 0.730 121.978 121.223 0.042 0.000 2.042 242 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 242 L C 2.475 179.328 176.870 -0.028 0.000 1.076 242 L CA 1.363 56.209 54.840 0.011 0.000 0.749 242 L CB -0.356 41.716 42.059 0.021 0.000 0.893 242 L HN 0.309 nan 8.230 nan 0.000 0.432 243 E N -0.138 120.031 120.200 -0.051 0.000 2.077 243 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 243 E C 1.902 178.453 176.600 -0.081 0.000 0.989 243 E CA 1.032 57.399 56.400 -0.055 0.000 0.800 243 E CB -0.114 29.557 29.700 -0.048 0.000 0.746 243 E HN 0.483 nan 8.360 nan 0.000 0.452 244 N N 0.825 119.438 118.700 -0.145 0.000 2.289 244 N HA -0.172 4.565 4.740 -0.004 0.000 0.184 244 N C 1.649 177.113 175.510 -0.076 0.000 1.016 244 N CA 0.837 53.804 53.050 -0.138 0.000 0.872 244 N CB -0.040 38.312 38.487 -0.225 0.000 0.973 244 N HN 0.307 nan 8.380 nan 0.000 0.433 245 E N 0.438 120.603 120.200 -0.058 0.000 2.112 245 E HA -0.036 4.312 4.350 -0.004 0.000 0.190 245 E C 1.801 178.384 176.600 -0.028 0.000 0.979 245 E CA 0.353 56.732 56.400 -0.036 0.000 0.814 245 E CB 0.281 29.966 29.700 -0.024 0.000 0.762 245 E HN -0.036 nan 8.360 nan 0.000 0.460 246 V N 1.178 121.075 119.914 -0.028 0.000 2.343 246 V HA -0.261 3.857 4.120 -0.004 0.000 0.247 246 V C 2.375 178.457 176.094 -0.021 0.000 1.051 246 V CA 1.840 64.128 62.300 -0.020 0.000 1.036 246 V CB -0.605 31.207 31.823 -0.017 0.000 0.654 246 V HN 0.414 nan 8.190 nan 0.000 0.451 247 A N -0.519 122.286 122.820 -0.026 0.000 1.930 247 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 247 A C 2.384 179.956 177.584 -0.020 0.000 1.175 247 A CA 1.744 53.768 52.037 -0.022 0.000 0.627 247 A CB -0.486 18.498 19.000 -0.026 0.000 0.815 247 A HN 0.470 nan 8.150 nan 0.000 0.443 248 R N -1.193 119.293 120.500 -0.023 0.000 2.075 248 R HA -0.077 4.261 4.340 -0.004 0.000 0.232 248 R C 1.882 178.173 176.300 -0.015 0.000 1.126 248 R CA 1.248 57.336 56.100 -0.019 0.000 0.963 248 R CB -0.357 29.930 30.300 -0.022 0.000 0.858 248 R HN 0.397 nan 8.270 nan 0.000 0.435 249 L N 1.222 122.435 121.223 -0.016 0.000 2.046 249 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 249 L C 1.999 178.863 176.870 -0.011 0.000 1.077 249 L CA 1.765 56.598 54.840 -0.012 0.000 0.747 249 L CB -0.601 41.451 42.059 -0.012 0.000 0.896 249 L HN 0.063 nan 8.230 nan 0.000 0.432 250 K N -0.599 119.793 120.400 -0.012 0.000 2.097 250 K HA -0.214 4.104 4.320 -0.004 0.000 0.206 250 K C 2.139 178.732 176.600 -0.011 0.000 1.049 250 K CA 1.219 57.500 56.287 -0.011 0.000 0.933 250 K CB -0.105 32.388 32.500 -0.012 0.000 0.717 250 K HN 0.195 nan 8.250 nan 0.000 0.442 251 K N 0.975 121.369 120.400 -0.011 0.000 2.155 251 K HA -0.121 4.197 4.320 -0.004 0.000 0.203 251 K C 2.107 178.702 176.600 -0.008 0.000 1.052 251 K CA 0.603 56.884 56.287 -0.010 0.000 0.948 251 K CB 0.040 32.534 32.500 -0.009 0.000 0.728 251 K HN -0.006 nan 8.250 nan 0.000 0.448 252 L N 1.002 122.220 121.223 -0.007 0.000 2.027 252 L HA -0.117 4.221 4.340 -0.004 0.000 0.206 252 L C 2.000 178.868 176.870 -0.004 0.000 1.074 252 L CA 1.395 56.232 54.840 -0.005 0.000 0.745 252 L CB -0.570 41.485 42.059 -0.006 0.000 0.898 252 L HN -0.078 nan 8.230 nan 0.000 0.433 253 V N 0.065 119.975 119.914 -0.005 0.000 2.332 253 V HA -0.318 3.800 4.120 -0.004 0.000 0.248 253 V C 2.303 178.394 176.094 -0.005 0.000 1.055 253 V CA 2.079 64.376 62.300 -0.004 0.000 1.038 253 V CB -0.734 31.085 31.823 -0.006 0.000 0.651 253 V HN 0.456 nan 8.190 nan 0.000 0.450 254 D N -0.168 120.227 120.400 -0.008 0.000 2.097 254 D HA -0.147 4.491 4.640 -0.004 0.000 0.195 254 D C 1.916 178.213 176.300 -0.006 0.000 0.989 254 D CA 1.329 55.322 54.000 -0.012 0.000 0.827 254 D CB -0.327 40.464 40.800 -0.015 0.000 0.966 254 D HN 0.415 nan 8.370 nan 0.000 0.456 255 D N -0.339 120.059 120.400 -0.003 0.000 2.144 255 D HA -0.075 4.562 4.640 -0.004 0.000 0.199 255 D C 2.190 178.496 176.300 0.010 0.000 0.984 255 D CA 0.415 54.417 54.000 0.003 0.000 0.834 255 D CB -0.179 40.622 40.800 0.003 0.000 0.955 255 D HN 0.230 nan 8.370 nan 0.000 0.465 256 L N 0.499 121.727 121.223 0.009 0.000 2.056 256 L HA -0.100 4.238 4.340 -0.004 0.000 0.207 256 L C 2.280 179.164 176.870 0.023 0.000 1.078 256 L CA 1.049 55.897 54.840 0.014 0.000 0.749 256 L CB -0.358 41.706 42.059 0.009 0.000 0.901 256 L HN 0.004 nan 8.230 nan 0.000 0.433 257 E N 0.146 120.357 120.200 0.018 0.000 2.153 257 E HA -0.228 4.120 4.350 -0.004 0.000 0.194 257 E C 1.614 178.244 176.600 0.051 0.000 0.988 257 E CA 1.354 57.770 56.400 0.027 0.000 0.811 257 E CB 0.019 29.722 29.700 0.006 0.000 0.746 257 E HN 0.470 nan 8.360 nan 0.000 0.466 258 D N 0.305 120.726 120.400 0.035 0.000 2.123 258 D HA -0.121 4.517 4.640 -0.004 0.000 0.200 258 D C 1.840 178.198 176.300 0.097 0.000 0.976 258 D CA 0.630 54.662 54.000 0.054 0.000 0.831 258 D CB -0.074 40.737 40.800 0.019 0.000 0.974 258 D HN 0.003 nan 8.370 nan 0.000 0.469 259 E N 0.582 120.819 120.200 0.063 0.000 2.058 259 E HA -0.152 4.196 4.350 -0.004 0.000 0.194 259 E C 2.231 178.871 176.600 0.068 0.000 0.997 259 E CA 0.367 56.802 56.400 0.057 0.000 0.801 259 E CB -0.378 29.343 29.700 0.035 0.000 0.746 259 E HN 0.284 nan 8.360 nan 0.000 0.450 260 L N -0.179 121.086 121.223 0.069 0.000 1.989 260 L HA -0.251 4.087 4.340 -0.004 0.000 0.211 260 L C 2.546 179.470 176.870 0.089 0.000 1.071 260 L CA 1.859 56.736 54.840 0.061 0.000 0.749 260 L CB -0.589 41.503 42.059 0.055 0.000 0.890 260 L HN 0.232 nan 8.230 nan 0.000 0.431 261 Y N 0.337 120.637 120.300 0.000 0.000 2.207 261 Y HA -0.318 4.231 4.550 -0.002 0.000 0.287 261 Y C 2.419 178.327 175.900 0.013 0.000 1.156 261 Y CA 1.762 59.865 58.100 0.005 0.000 1.182 261 Y CB -0.275 38.187 38.460 0.004 0.000 0.979 261 Y HN 0.262 nan 8.280 nan 0.000 0.521 262 A N 0.106 123.022 122.820 0.160 0.000 1.865 262 A HA -0.239 4.079 4.320 -0.004 0.000 0.217 262 A C 2.138 179.724 177.584 0.004 0.000 1.191 262 A CA 1.896 53.977 52.037 0.074 0.000 0.623 262 A CB -0.720 18.333 19.000 0.088 0.000 0.826 262 A HN 0.541 nan 8.150 nan 0.000 0.444 263 Q N -0.306 119.504 119.800 0.017 0.000 2.084 263 Q HA -0.172 4.166 4.340 -0.004 0.000 0.202 263 Q C 2.059 178.062 176.000 0.005 0.000 0.978 263 Q CA 1.820 57.633 55.803 0.017 0.000 0.844 263 Q CB -0.350 28.399 28.738 0.019 0.000 0.898 263 Q HN 0.709 nan 8.270 nan 0.000 0.426 264 K N 0.405 120.776 120.400 -0.048 0.000 2.103 264 K HA -0.088 4.230 4.320 -0.004 0.000 0.207 264 K C 2.209 178.773 176.600 -0.061 0.000 1.048 264 K CA 0.821 57.063 56.287 -0.074 0.000 0.930 264 K CB -0.124 32.300 32.500 -0.127 0.000 0.716 264 K HN 0.122 nan 8.250 nan 0.000 0.444 265 L N 0.855 121.988 121.223 -0.151 0.000 2.046 265 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 265 L C 2.559 179.414 176.870 -0.025 0.000 1.077 265 L CA 1.280 56.043 54.840 -0.129 0.000 0.747 265 L CB -0.404 41.552 42.059 -0.171 0.000 0.896 265 L HN 0.227 nan 8.230 nan 0.000 0.432 266 K N -0.458 119.944 120.400 0.003 0.000 2.209 266 K HA -0.256 4.062 4.320 -0.004 0.000 0.204 266 K C 2.155 178.786 176.600 0.053 0.000 1.048 266 K CA 1.525 57.827 56.287 0.024 0.000 0.940 266 K CB -0.121 32.398 32.500 0.031 0.000 0.729 266 K HN 0.223 nan 8.250 nan 0.000 0.451 267 Y N 1.283 121.557 120.300 -0.044 0.000 2.206 267 Y HA -0.144 4.407 4.550 0.001 0.000 0.292 267 Y C 2.362 178.243 175.900 -0.032 0.000 1.123 267 Y CA 1.802 59.881 58.100 -0.034 0.000 1.142 267 Y CB -0.014 38.424 38.460 -0.036 0.000 1.006 267 Y HN -0.064 nan 8.280 nan 0.000 0.518 268 K N 0.202 120.700 120.400 0.165 0.000 2.089 268 K HA -0.281 4.037 4.320 -0.004 0.000 0.210 268 K C 2.162 178.751 176.600 -0.018 0.000 1.048 268 K CA 1.526 57.853 56.287 0.066 0.000 0.926 268 K CB -0.430 32.093 32.500 0.039 0.000 0.714 268 K HN 0.440 nan 8.250 nan 0.000 0.448 269 A N 0.738 123.543 122.820 -0.024 0.000 1.877 269 A HA -0.151 4.167 4.320 -0.004 0.000 0.216 269 A C 2.056 179.605 177.584 -0.059 0.000 1.186 269 A CA 1.505 53.525 52.037 -0.028 0.000 0.620 269 A CB -0.461 18.526 19.000 -0.021 0.000 0.822 269 A HN 0.407 nan 8.150 nan 0.000 0.443 270 I N -0.570 119.930 120.570 -0.117 0.000 2.761 270 I HA -0.083 4.085 4.170 -0.004 0.000 0.261 270 I C 2.511 178.511 176.117 -0.195 0.000 1.198 270 I CA 1.520 62.731 61.300 -0.148 0.000 1.482 270 I CB -0.101 37.789 38.000 -0.183 0.000 1.100 270 I HN 0.302 nan 8.210 nan 0.000 0.445 271 S N -0.087 115.452 115.700 -0.268 0.000 2.387 271 S HA -0.159 4.309 4.470 -0.004 0.000 0.226 271 S C 1.965 176.501 174.600 -0.106 0.000 1.026 271 S CA 1.393 59.445 58.200 -0.245 0.000 0.972 271 S CB -0.288 62.761 63.200 -0.252 0.000 0.814 271 S HN 0.563 nan 8.310 nan 0.000 0.477 272 E N 0.689 120.859 120.200 -0.051 0.000 2.072 272 E HA -0.119 4.229 4.350 -0.004 0.000 0.191 272 E C 2.203 178.873 176.600 0.117 0.000 0.985 272 E CA 1.324 57.734 56.400 0.016 0.000 0.801 272 E CB -0.134 29.613 29.700 0.077 0.000 0.750 272 E HN 0.634 nan 8.360 nan 0.000 0.452 273 E N 0.694 120.947 120.200 0.089 0.000 2.097 273 E HA -0.229 4.119 4.350 -0.004 0.000 0.196 273 E C 2.200 178.832 176.600 0.054 0.000 1.000 273 E CA 0.774 57.229 56.400 0.091 0.000 0.804 273 E CB -0.127 29.579 29.700 0.011 0.000 0.740 273 E HN 0.266 nan 8.360 nan 0.000 0.454 274 L N 0.980 122.193 121.223 -0.016 0.000 2.046 274 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 274 L C 2.237 179.086 176.870 -0.034 0.000 1.077 274 L CA 1.516 56.337 54.840 -0.032 0.000 0.747 274 L CB -0.214 41.805 42.059 -0.067 0.000 0.896 274 L HN 0.135 nan 8.230 nan 0.000 0.432 275 D N -0.960 119.396 120.400 -0.073 0.000 2.117 275 D HA -0.233 4.405 4.640 -0.004 0.000 0.197 275 D C 2.138 178.339 176.300 -0.166 0.000 0.987 275 D CA 1.299 55.215 54.000 -0.141 0.000 0.829 275 D CB 0.024 40.696 40.800 -0.213 0.000 0.961 275 D HN 0.366 nan 8.370 nan 0.000 0.460 276 H N -0.305 118.750 119.070 -0.025 0.000 2.387 276 H HA -0.004 4.548 4.556 -0.007 0.000 0.299 276 H C 1.972 177.288 175.328 -0.019 0.000 1.090 276 H CA 1.360 57.396 56.048 -0.020 0.000 1.332 276 H CB -0.262 29.487 29.762 -0.021 0.000 1.386 276 H HN 0.226 nan 8.280 nan 0.000 0.516 277 A N 1.085 123.953 122.820 0.080 0.000 1.930 277 A HA -0.088 4.230 4.320 -0.004 0.000 0.217 277 A C 2.673 180.265 177.584 0.013 0.000 1.175 277 A CA 0.900 52.959 52.037 0.038 0.000 0.627 277 A CB -0.744 18.267 19.000 0.019 0.000 0.815 277 A HN 0.256 nan 8.150 nan 0.000 0.443 278 L N -0.488 120.731 121.223 -0.006 0.000 2.109 278 L HA -0.120 4.218 4.340 -0.004 0.000 0.207 278 L C 2.415 179.277 176.870 -0.013 0.000 1.086 278 L CA 1.145 55.976 54.840 -0.014 0.000 0.760 278 L CB -0.497 41.545 42.059 -0.027 0.000 0.910 278 L HN 0.403 nan 8.230 nan 0.000 0.437 279 N N -0.092 118.597 118.700 -0.018 0.000 2.409 279 N HA -0.144 4.594 4.740 -0.004 0.000 0.179 279 N C 0.962 176.478 175.510 0.010 0.000 1.032 279 N CA 1.085 54.127 53.050 -0.013 0.000 0.898 279 N CB 0.159 38.625 38.487 -0.036 0.000 0.971 279 N HN 0.257 nan 8.380 nan 0.000 0.441 280 D N -0.236 120.178 120.400 0.024 0.000 2.360 280 D HA 0.074 4.712 4.640 -0.004 0.000 0.210 280 D C 0.306 176.614 176.300 0.015 0.000 1.047 280 D CA -0.018 53.998 54.000 0.027 0.000 0.854 280 D CB 0.190 41.013 40.800 0.039 0.000 0.936 280 D HN 0.227 nan 8.370 nan 0.000 0.514 281 M N 0.390 119.996 119.600 0.009 0.000 2.246 281 M HA 0.110 4.587 4.480 -0.004 0.000 0.350 281 M C 0.852 177.154 176.300 0.003 0.000 1.406 281 M CA 0.674 55.976 55.300 0.004 0.000 1.089 281 M CB 0.766 33.367 32.600 0.001 0.000 1.782 281 M HN -0.040 nan 8.290 nan 0.000 0.457 282 T N 0.983 115.539 114.554 0.003 0.000 2.931 282 T HA 0.236 4.584 4.350 -0.004 0.000 0.125 282 T C -0.631 174.070 174.700 0.001 0.000 0.794 282 T CA -0.248 61.853 62.100 0.002 0.000 0.708 282 T CB 0.360 69.230 68.868 0.003 0.000 2.018 282 T HN 0.517 nan 8.240 nan 0.000 0.312 283 S N 1.169 116.869 115.700 0.001 0.000 2.404 283 S HA 0.669 5.137 4.470 -0.004 0.000 0.309 283 S C -0.106 174.494 174.600 0.000 0.000 1.076 283 S CA -0.306 57.894 58.200 0.001 0.000 1.095 283 S CB -1.282 61.919 63.200 0.001 0.000 0.972 283 S HN 0.651 nan 8.310 nan 0.000 0.484 284 I N 0.000 120.570 120.570 -0.000 0.000 2.984 284 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 284 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 284 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494