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_G 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 3.960 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 45.088 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 -0.093 4.257 4.350 0.001 0.000 0.194 234 E C 2.417 179.008 176.600 -0.015 0.000 0.997 234 E CA 2.037 58.435 56.400 -0.003 0.000 0.801 234 E CB -0.228 29.476 29.700 0.006 0.000 0.746 234 E HN 0.321 nan 8.360 nan 0.000 0.450 235 L N -0.165 121.048 121.223 -0.015 0.000 2.017 235 L HA -0.094 4.246 4.340 0.001 0.000 0.208 235 L C 2.089 178.940 176.870 -0.031 0.000 1.073 235 L CA 1.472 56.302 54.840 -0.017 0.000 0.745 235 L CB -0.830 41.223 42.059 -0.011 0.000 0.894 235 L HN 0.261 nan 8.230 nan 0.000 0.432 236 L N -0.620 120.580 121.223 -0.038 0.000 2.012 236 L HA -0.203 4.137 4.340 0.001 0.000 0.210 236 L C 2.653 179.474 176.870 -0.081 0.000 1.073 236 L CA 1.976 56.786 54.840 -0.050 0.000 0.748 236 L CB -1.396 40.627 42.059 -0.060 0.000 0.891 236 L HN 0.328 nan 8.230 nan 0.000 0.431 237 S N -0.819 114.808 115.700 -0.121 0.000 2.368 237 S HA -0.220 4.250 4.470 0.001 0.000 0.225 237 S C 1.929 176.249 174.600 -0.467 0.000 1.030 237 S CA 1.390 59.431 58.200 -0.265 0.000 0.999 237 S CB -0.156 62.950 63.200 -0.157 0.000 0.844 237 S HN 0.285 nan 8.310 nan 0.000 0.459 238 K N 2.311 122.597 120.400 -0.191 0.000 2.009 238 K HA -0.088 4.232 4.320 0.001 0.000 0.210 238 K C 1.632 178.197 176.600 -0.059 0.000 1.049 238 K CA 1.689 57.926 56.287 -0.083 0.000 0.929 238 K CB -0.596 31.901 32.500 -0.006 0.000 0.714 238 K HN 0.147 nan 8.250 nan 0.000 0.440 239 N N -0.483 118.195 118.700 -0.036 0.000 2.149 239 N HA -0.185 4.555 4.740 0.001 0.000 0.188 239 N C 1.620 177.152 175.510 0.036 0.000 1.019 239 N CA 1.427 54.480 53.050 0.005 0.000 0.857 239 N CB -0.485 38.010 38.487 0.014 0.000 0.997 239 N HN 0.387 nan 8.380 nan 0.000 0.426 240 Y N 1.024 121.238 120.300 -0.143 0.000 2.145 240 Y HA -0.255 4.296 4.550 0.001 0.000 0.286 240 Y C 2.343 178.234 175.900 -0.014 0.000 1.145 240 Y CA 1.598 59.633 58.100 -0.108 0.000 1.148 240 Y CB -0.075 38.285 38.460 -0.166 0.000 0.981 240 Y HN 0.199 nan 8.280 nan 0.000 0.507 241 H N 0.105 119.163 119.070 -0.021 0.000 2.353 241 H HA -0.169 4.387 4.556 0.001 0.000 0.300 241 H C 2.387 177.650 175.328 -0.108 0.000 1.090 241 H CA 1.777 57.759 56.048 -0.110 0.000 1.327 241 H CB -0.811 28.942 29.762 -0.014 0.000 1.383 241 H HN 0.400 nan 8.280 nan 0.000 0.508 242 L N 0.522 121.775 121.223 0.051 0.000 2.083 242 L HA -0.168 4.173 4.340 0.001 0.000 0.209 242 L C 2.440 179.297 176.870 -0.021 0.000 1.083 242 L CA 1.228 56.077 54.840 0.013 0.000 0.752 242 L CB -0.333 41.736 42.059 0.017 0.000 0.899 242 L HN 0.287 nan 8.230 nan 0.000 0.433 243 E N 0.264 120.438 120.200 -0.045 0.000 2.051 243 E HA -0.216 4.135 4.350 0.001 0.000 0.192 243 E C 1.888 178.431 176.600 -0.095 0.000 0.991 243 E CA 1.570 57.935 56.400 -0.058 0.000 0.799 243 E CB -0.194 29.480 29.700 -0.044 0.000 0.748 243 E HN 0.601 nan 8.360 nan 0.000 0.449 244 N N 0.521 119.117 118.700 -0.175 0.000 2.166 244 N HA -0.167 4.574 4.740 0.001 0.000 0.186 244 N C 1.785 177.244 175.510 -0.085 0.000 1.019 244 N CA 0.606 53.560 53.050 -0.160 0.000 0.856 244 N CB 0.041 38.387 38.487 -0.235 0.000 0.993 244 N HN 0.072 nan 8.380 nan 0.000 0.426 245 E N 0.872 121.035 120.200 -0.062 0.000 2.058 245 E HA -0.145 4.206 4.350 0.001 0.000 0.194 245 E C 2.237 178.820 176.600 -0.029 0.000 0.997 245 E CA 0.817 57.196 56.400 -0.036 0.000 0.801 245 E CB -0.356 29.332 29.700 -0.019 0.000 0.746 245 E HN 0.177 nan 8.360 nan 0.000 0.450 246 V N 1.559 121.457 119.914 -0.027 0.000 2.287 246 V HA -0.302 3.818 4.120 0.001 0.000 0.248 246 V C 2.491 178.572 176.094 -0.021 0.000 1.053 246 V CA 1.987 64.275 62.300 -0.020 0.000 1.027 246 V CB -0.951 30.862 31.823 -0.016 0.000 0.646 246 V HN 0.276 nan 8.190 nan 0.000 0.447 247 A N -0.012 122.791 122.820 -0.029 0.000 1.877 247 A HA -0.277 4.043 4.320 0.001 0.000 0.216 247 A C 2.424 179.995 177.584 -0.022 0.000 1.186 247 A CA 2.194 54.216 52.037 -0.025 0.000 0.620 247 A CB -0.626 18.355 19.000 -0.032 0.000 0.822 247 A HN 0.498 nan 8.150 nan 0.000 0.443 248 R N -0.380 120.103 120.500 -0.028 0.000 2.083 248 R HA -0.108 4.233 4.340 0.001 0.000 0.237 248 R C 1.989 178.279 176.300 -0.016 0.000 1.137 248 R CA 1.844 57.930 56.100 -0.023 0.000 0.951 248 R CB -0.428 29.855 30.300 -0.028 0.000 0.851 248 R HN 0.515 nan 8.270 nan 0.000 0.434 249 L N 0.520 121.733 121.223 -0.016 0.000 2.156 249 L HA -0.110 4.230 4.340 0.001 0.000 0.208 249 L C 2.508 179.372 176.870 -0.009 0.000 1.095 249 L CA 1.293 56.126 54.840 -0.011 0.000 0.770 249 L CB -0.248 41.805 42.059 -0.011 0.000 0.914 249 L HN 0.175 nan 8.230 nan 0.000 0.439 250 K N 0.222 120.616 120.400 -0.010 0.000 2.057 250 K HA -0.228 4.093 4.320 0.001 0.000 0.207 250 K C 2.159 178.755 176.600 -0.006 0.000 1.049 250 K CA 1.321 57.603 56.287 -0.008 0.000 0.931 250 K CB -0.072 32.423 32.500 -0.008 0.000 0.714 250 K HN 0.162 nan 8.250 nan 0.000 0.440 251 K N 1.019 121.415 120.400 -0.007 0.000 2.057 251 K HA -0.163 4.158 4.320 0.001 0.000 0.207 251 K C 2.139 178.738 176.600 -0.002 0.000 1.049 251 K CA 0.922 57.206 56.287 -0.004 0.000 0.931 251 K CB -0.080 32.417 32.500 -0.005 0.000 0.714 251 K HN -0.028 nan 8.250 nan 0.000 0.440 252 L N 1.103 122.324 121.223 -0.004 0.000 2.017 252 L HA -0.156 4.184 4.340 0.001 0.000 0.208 252 L C 2.075 178.945 176.870 0.000 0.000 1.073 252 L CA 1.436 56.275 54.840 -0.002 0.000 0.745 252 L CB -0.554 41.503 42.059 -0.004 0.000 0.894 252 L HN 0.029 nan 8.230 nan 0.000 0.432 253 V N 0.073 119.986 119.914 -0.001 0.000 2.252 253 V HA -0.364 3.757 4.120 0.001 0.000 0.249 253 V C 2.348 178.443 176.094 0.002 0.000 1.056 253 V CA 2.163 64.463 62.300 -0.001 0.000 1.022 253 V CB -0.831 30.990 31.823 -0.003 0.000 0.641 253 V HN 0.470 nan 8.190 nan 0.000 0.445 254 D N -0.129 120.272 120.400 0.001 0.000 2.123 254 D HA -0.159 4.481 4.640 0.001 0.000 0.196 254 D C 1.935 178.242 176.300 0.011 0.000 0.992 254 D CA 1.500 55.502 54.000 0.003 0.000 0.833 254 D CB -0.417 40.383 40.800 0.001 0.000 0.954 254 D HN 0.455 nan 8.370 nan 0.000 0.455 255 D N 0.143 120.550 120.400 0.011 0.000 2.144 255 D HA -0.063 4.577 4.640 0.001 0.000 0.200 255 D C 2.374 178.687 176.300 0.022 0.000 0.978 255 D CA 0.289 54.299 54.000 0.017 0.000 0.833 255 D CB -0.245 40.562 40.800 0.012 0.000 0.961 255 D HN 0.236 nan 8.370 nan 0.000 0.470 256 L N 0.751 121.984 121.223 0.017 0.000 2.093 256 L HA -0.134 4.207 4.340 0.001 0.000 0.208 256 L C 2.339 179.226 176.870 0.029 0.000 1.085 256 L CA 1.081 55.932 54.840 0.019 0.000 0.755 256 L CB -0.282 41.784 42.059 0.011 0.000 0.904 256 L HN -0.020 nan 8.230 nan 0.000 0.435 257 E N -0.082 120.134 120.200 0.027 0.000 2.077 257 E HA -0.275 4.075 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 1.550 57.971 56.400 0.035 0.000 0.800 257 E CB -0.069 29.638 29.700 0.011 0.000 0.746 257 E HN 0.426 nan 8.360 nan 0.000 0.452 258 D N 0.615 121.059 120.400 0.072 0.000 2.104 258 D HA -0.223 4.418 4.640 0.001 0.000 0.194 258 D C 1.938 178.313 176.300 0.126 0.000 0.994 258 D CA 1.379 55.451 54.000 0.119 0.000 0.830 258 D CB 0.024 40.871 40.800 0.080 0.000 0.959 258 D HN -0.029 nan 8.370 nan 0.000 0.452 259 E N -0.424 119.819 120.200 0.072 0.000 2.077 259 E HA -0.141 4.209 4.350 0.001 0.000 0.193 259 E C 1.951 178.581 176.600 0.049 0.000 0.989 259 E CA 0.642 57.070 56.400 0.047 0.000 0.800 259 E CB -0.588 29.130 29.700 0.029 0.000 0.746 259 E HN 0.334 nan 8.360 nan 0.000 0.452 260 L N -0.021 121.240 121.223 0.064 0.000 2.083 260 L HA -0.132 4.209 4.340 0.001 0.000 0.209 260 L C 2.130 179.061 176.870 0.102 0.000 1.083 260 L CA 1.781 56.658 54.840 0.062 0.000 0.752 260 L CB -1.053 41.038 42.059 0.053 0.000 0.899 260 L HN 0.300 nan 8.230 nan 0.000 0.433 261 Y N 0.390 120.692 120.300 0.003 0.000 2.070 261 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 261 Y C 2.432 178.342 175.900 0.016 0.000 1.148 261 Y CA 1.763 59.867 58.100 0.008 0.000 1.125 261 Y CB -0.995 37.468 38.460 0.006 0.000 0.975 261 Y HN 0.221 nan 8.280 nan 0.000 0.492 262 A N 0.432 123.140 122.820 -0.186 0.000 1.917 262 A HA -0.267 4.053 4.320 0.001 0.000 0.219 262 A C 2.108 179.616 177.584 -0.127 0.000 1.182 262 A CA 2.061 53.965 52.037 -0.222 0.000 0.633 262 A CB -0.743 18.202 19.000 -0.092 0.000 0.819 262 A HN 0.604 nan 8.150 nan 0.000 0.448 263 Q N -0.099 119.673 119.800 -0.047 0.000 2.124 263 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 263 Q C 1.972 177.982 176.000 0.017 0.000 0.977 263 Q CA 1.758 57.558 55.803 -0.006 0.000 0.850 263 Q CB -0.381 28.362 28.738 0.008 0.000 0.901 263 Q HN 0.757 nan 8.270 nan 0.000 0.429 264 K N 0.347 120.748 120.400 0.002 0.000 2.097 264 K HA -0.041 4.279 4.320 0.001 0.000 0.205 264 K C 2.284 178.905 176.600 0.034 0.000 1.050 264 K CA 0.709 57.020 56.287 0.038 0.000 0.938 264 K CB -0.121 32.411 32.500 0.054 0.000 0.718 264 K HN 0.139 nan 8.250 nan 0.000 0.442 265 L N 1.203 122.371 121.223 -0.090 0.000 2.046 265 L HA -0.181 4.159 4.340 0.001 0.000 0.208 265 L C 2.645 179.490 176.870 -0.042 0.000 1.077 265 L CA 1.237 56.014 54.840 -0.106 0.000 0.747 265 L CB -0.418 41.493 42.059 -0.245 0.000 0.896 265 L HN 0.179 nan 8.230 nan 0.000 0.432 266 K N -0.245 120.139 120.400 -0.026 0.000 2.026 266 K HA -0.267 4.053 4.320 0.001 0.000 0.208 266 K C 2.331 178.947 176.600 0.028 0.000 1.048 266 K CA 1.805 58.091 56.287 -0.002 0.000 0.929 266 K CB -0.294 32.210 32.500 0.007 0.000 0.713 266 K HN 0.152 nan 8.250 nan 0.000 0.439 267 Y N 1.703 121.980 120.300 -0.039 0.000 2.181 267 Y HA -0.251 4.300 4.550 0.001 0.000 0.288 267 Y C 2.310 178.193 175.900 -0.028 0.000 1.146 267 Y CA 2.177 60.261 58.100 -0.028 0.000 1.164 267 Y CB -0.093 38.355 38.460 -0.021 0.000 0.982 267 Y HN 0.018 nan 8.280 nan 0.000 0.515 268 K N 0.086 120.515 120.400 0.048 0.000 2.097 268 K HA -0.186 4.135 4.320 0.001 0.000 0.206 268 K C 2.175 178.711 176.600 -0.107 0.000 1.049 268 K CA 1.207 57.476 56.287 -0.030 0.000 0.933 268 K CB -0.377 32.145 32.500 0.036 0.000 0.717 268 K HN 0.395 nan 8.250 nan 0.000 0.442 269 A N 1.458 124.228 122.820 -0.084 0.000 1.855 269 A HA -0.143 4.177 4.320 0.001 0.000 0.215 269 A C 2.130 179.649 177.584 -0.108 0.000 1.191 269 A CA 1.484 53.475 52.037 -0.076 0.000 0.613 269 A CB -0.569 18.401 19.000 -0.050 0.000 0.829 269 A HN 0.494 nan 8.150 nan 0.000 0.442 270 I N -0.878 119.604 120.570 -0.147 0.000 2.546 270 I HA -0.142 4.029 4.170 0.001 0.000 0.255 270 I C 2.504 178.489 176.117 -0.221 0.000 1.163 270 I CA 1.363 62.570 61.300 -0.156 0.000 1.457 270 I CB -0.009 37.909 38.000 -0.136 0.000 1.092 270 I HN 0.354 nan 8.210 nan 0.000 0.434 271 S N 0.664 116.160 115.700 -0.339 0.000 2.368 271 S HA -0.217 4.253 4.470 0.001 0.000 0.224 271 S C 1.795 176.265 174.600 -0.218 0.000 1.029 271 S CA 1.695 59.687 58.200 -0.346 0.000 0.988 271 S CB -0.203 62.721 63.200 -0.459 0.000 0.838 271 S HN 0.560 nan 8.310 nan 0.000 0.462 272 E N 0.465 120.552 120.200 -0.189 0.000 2.107 272 E HA -0.116 4.235 4.350 0.001 0.000 0.191 272 E C 2.124 178.597 176.600 -0.212 0.000 0.982 272 E CA 0.952 57.225 56.400 -0.212 0.000 0.809 272 E CB -0.152 29.458 29.700 -0.150 0.000 0.756 272 E HN 0.629 nan 8.360 nan 0.000 0.459 273 E N 0.979 121.126 120.200 -0.089 0.000 2.085 273 E HA -0.207 4.143 4.350 0.001 0.000 0.194 273 E C 2.127 178.712 176.600 -0.024 0.000 0.994 273 E CA 0.693 57.092 56.400 -0.002 0.000 0.801 273 E CB 0.011 29.706 29.700 -0.008 0.000 0.743 273 E HN 0.182 nan 8.360 nan 0.000 0.453 274 L N 1.324 122.499 121.223 -0.079 0.000 2.046 274 L HA -0.189 4.151 4.340 0.001 0.000 0.208 274 L C 1.468 178.297 176.870 -0.069 0.000 1.077 274 L CA 2.036 56.835 54.840 -0.068 0.000 0.747 274 L CB -0.836 41.168 42.059 -0.091 0.000 0.896 274 L HN 0.139 nan 8.230 nan 0.000 0.432 275 D N -0.607 119.717 120.400 -0.128 0.000 2.149 275 D HA -0.211 4.430 4.640 0.001 0.000 0.198 275 D C 1.989 178.225 176.300 -0.107 0.000 0.990 275 D CA 1.408 55.323 54.000 -0.142 0.000 0.839 275 D CB -0.231 40.444 40.800 -0.209 0.000 0.948 275 D HN 0.584 nan 8.370 nan 0.000 0.460 276 H N -0.162 118.891 119.070 -0.028 0.000 2.423 276 H HA 0.096 4.652 4.556 0.000 0.000 0.297 276 H C 1.994 177.310 175.328 -0.020 0.000 1.075 276 H CA 0.979 57.014 56.048 -0.022 0.000 1.342 276 H CB 0.189 29.938 29.762 -0.023 0.000 1.395 276 H HN 0.102 nan 8.280 nan 0.000 0.530 277 A N 0.582 123.457 122.820 0.092 0.000 2.067 277 A HA -0.061 4.259 4.320 0.001 0.000 0.219 277 A C 1.996 179.596 177.584 0.026 0.000 1.158 277 A CA 0.949 53.012 52.037 0.044 0.000 0.661 277 A CB -0.281 18.731 19.000 0.021 0.000 0.801 277 A HN 0.338 nan 8.150 nan 0.000 0.452 278 L N -1.408 119.826 121.223 0.018 0.000 2.554 278 L HA 0.068 4.408 4.340 0.001 0.000 0.225 278 L C 1.567 178.446 176.870 0.015 0.000 1.104 278 L CA 0.326 55.171 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 0.416 nan 8.230 nan 0.000 0.468 279 N N 0.210 118.929 118.700 0.031 0.000 2.494 279 N HA -0.113 4.627 4.740 0.001 0.000 0.182 279 N C 0.336 175.863 175.510 0.029 0.000 1.076 279 N CA 0.355 53.427 53.050 0.036 0.000 0.908 279 N CB 0.209 38.737 38.487 0.068 0.000 0.967 279 N HN 0.247 nan 8.380 nan 0.000 0.449 280 D N 0.007 120.423 120.400 0.026 0.000 2.340 280 D HA 0.084 4.724 4.640 0.001 0.000 0.220 280 D C 1.006 177.312 176.300 0.010 0.000 1.039 280 D CA 0.524 54.533 54.000 0.016 0.000 0.866 280 D CB 0.228 41.036 40.800 0.014 0.000 0.913 280 D HN 0.285 nan 8.370 nan 0.000 0.523 281 M N -0.712 118.894 119.600 0.010 0.000 2.333 281 M HA 0.154 4.634 4.480 0.001 0.000 0.257 281 M C 0.009 176.313 176.300 0.006 0.000 1.078 281 M CA 0.498 55.802 55.300 0.007 0.000 1.005 281 M CB 0.755 33.358 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 4.350 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