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_A 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 3.962 3.960 0.004 0.000 0.244 233 G C 0.000 174.913 174.900 0.021 0.000 0.946 233 G CA 0.000 45.108 45.100 0.013 0.000 0.502 234 E N 1.815 122.031 120.200 0.026 0.000 2.441 234 E HA 0.166 4.518 4.350 0.004 0.000 0.212 234 E C 2.110 178.740 176.600 0.049 0.000 0.840 234 E CA -0.235 56.189 56.400 0.039 0.000 1.143 234 E CB 0.614 30.334 29.700 0.034 0.000 1.153 234 E HN 0.437 nan 8.360 nan 0.000 0.539 235 L N 0.903 122.149 121.223 0.038 0.000 2.083 235 L HA -0.188 4.155 4.340 0.004 0.000 0.209 235 L C 2.195 179.095 176.870 0.050 0.000 1.083 235 L CA 0.678 55.543 54.840 0.041 0.000 0.752 235 L CB -0.187 41.889 42.059 0.028 0.000 0.899 235 L HN 0.164 nan 8.230 nan 0.000 0.433 236 L N -0.683 120.564 121.223 0.041 0.000 2.042 236 L HA -0.240 4.102 4.340 0.004 0.000 0.210 236 L C 2.836 179.750 176.870 0.074 0.000 1.076 236 L CA 1.911 56.774 54.840 0.038 0.000 0.749 236 L CB -0.972 41.092 42.059 0.008 0.000 0.893 236 L HN 0.223 nan 8.230 nan 0.000 0.432 237 S N -1.118 114.640 115.700 0.095 0.000 2.368 237 S HA -0.206 4.266 4.470 0.004 0.000 0.224 237 S C 2.099 176.856 174.600 0.261 0.000 1.029 237 S CA 1.333 59.644 58.200 0.185 0.000 0.988 237 S CB -0.040 63.275 63.200 0.192 0.000 0.838 237 S HN 0.371 nan 8.310 nan 0.000 0.462 238 K N 0.922 121.426 120.400 0.174 0.000 2.057 238 K HA -0.022 4.300 4.320 0.004 0.000 0.207 238 K C 2.055 178.727 176.600 0.121 0.000 1.049 238 K CA 1.636 58.012 56.287 0.148 0.000 0.931 238 K CB -0.186 32.365 32.500 0.085 0.000 0.714 238 K HN 0.311 nan 8.250 nan 0.000 0.440 239 N N 0.184 118.942 118.700 0.096 0.000 2.084 239 N HA -0.197 4.545 4.740 0.004 0.000 0.190 239 N C 1.566 177.120 175.510 0.074 0.000 1.030 239 N CA 1.166 54.259 53.050 0.071 0.000 0.849 239 N CB -0.517 38.005 38.487 0.059 0.000 1.012 239 N HN 0.277 nan 8.380 nan 0.000 0.423 240 Y N 1.510 121.772 120.300 -0.062 0.000 2.081 240 Y HA -0.298 4.254 4.550 0.003 0.000 0.280 240 Y C 2.474 178.263 175.900 -0.185 0.000 1.163 240 Y CA 1.833 59.839 58.100 -0.157 0.000 1.135 240 Y CB -0.246 38.057 38.460 -0.261 0.000 0.970 240 Y HN 0.245 nan 8.280 nan 0.000 0.498 241 H N 0.019 118.990 119.070 -0.165 0.000 2.423 241 H HA -0.128 4.430 4.556 0.003 0.000 0.297 241 H C 2.383 177.610 175.328 -0.167 0.000 1.075 241 H CA 1.732 57.629 56.048 -0.252 0.000 1.342 241 H CB -0.337 29.368 29.762 -0.095 0.000 1.395 241 H HN 0.426 nan 8.280 nan 0.000 0.530 242 L N 0.698 121.925 121.223 0.007 0.000 2.046 242 L HA -0.171 4.171 4.340 0.004 0.000 0.208 242 L C 2.462 179.304 176.870 -0.046 0.000 1.077 242 L CA 1.233 56.067 54.840 -0.010 0.000 0.747 242 L CB -0.338 41.727 42.059 0.011 0.000 0.896 242 L HN 0.240 nan 8.230 nan 0.000 0.432 243 E N 0.018 120.176 120.200 -0.070 0.000 2.085 243 E HA -0.218 4.134 4.350 0.004 0.000 0.194 243 E C 1.896 178.427 176.600 -0.114 0.000 0.994 243 E CA 1.308 57.663 56.400 -0.075 0.000 0.801 243 E CB -0.128 29.541 29.700 -0.051 0.000 0.743 243 E HN 0.481 nan 8.360 nan 0.000 0.453 244 N N 0.733 119.308 118.700 -0.208 0.000 2.188 244 N HA -0.154 4.588 4.740 0.004 0.000 0.184 244 N C 1.631 177.083 175.510 -0.097 0.000 1.018 244 N CA 0.804 53.741 53.050 -0.188 0.000 0.858 244 N CB -0.151 38.159 38.487 -0.295 0.000 0.989 244 N HN 0.262 nan 8.380 nan 0.000 0.426 245 E N 0.692 120.847 120.200 -0.074 0.000 2.047 245 E HA -0.091 4.261 4.350 0.004 0.000 0.191 245 E C 1.743 178.323 176.600 -0.033 0.000 0.987 245 E CA 0.733 57.108 56.400 -0.040 0.000 0.799 245 E CB 0.168 29.853 29.700 -0.026 0.000 0.752 245 E HN -0.028 nan 8.360 nan 0.000 0.449 246 V N 1.410 121.304 119.914 -0.034 0.000 2.282 246 V HA -0.347 3.775 4.120 0.004 0.000 0.249 246 V C 2.446 178.526 176.094 -0.025 0.000 1.057 246 V CA 2.078 64.363 62.300 -0.025 0.000 1.032 246 V CB -0.919 30.891 31.823 -0.022 0.000 0.645 246 V HN 0.447 nan 8.190 nan 0.000 0.447 247 A N -0.106 122.695 122.820 -0.033 0.000 1.902 247 A HA -0.226 4.097 4.320 0.004 0.000 0.217 247 A C 2.361 179.932 177.584 -0.022 0.000 1.181 247 A CA 1.919 53.940 52.037 -0.027 0.000 0.623 247 A CB -0.488 18.493 19.000 -0.032 0.000 0.818 247 A HN 0.554 nan 8.150 nan 0.000 0.443 248 R N -0.575 119.909 120.500 -0.026 0.000 2.081 248 R HA -0.019 4.323 4.340 0.004 0.000 0.235 248 R C 2.062 178.353 176.300 -0.014 0.000 1.131 248 R CA 1.409 57.497 56.100 -0.019 0.000 0.960 248 R CB -0.568 29.720 30.300 -0.021 0.000 0.856 248 R HN 0.480 nan 8.270 nan 0.000 0.436 249 L N 0.994 122.208 121.223 -0.015 0.000 2.046 249 L HA -0.194 4.148 4.340 0.004 0.000 0.208 249 L C 2.346 179.210 176.870 -0.010 0.000 1.077 249 L CA 1.513 56.346 54.840 -0.012 0.000 0.747 249 L CB -0.316 41.736 42.059 -0.012 0.000 0.896 249 L HN 0.139 nan 8.230 nan 0.000 0.432 250 K N -0.379 120.014 120.400 -0.011 0.000 2.097 250 K HA -0.163 4.160 4.320 0.004 0.000 0.206 250 K C 2.179 178.774 176.600 -0.009 0.000 1.049 250 K CA 0.982 57.263 56.287 -0.010 0.000 0.933 250 K CB -0.015 32.479 32.500 -0.011 0.000 0.717 250 K HN 0.106 nan 8.250 nan 0.000 0.442 251 K N 0.878 121.273 120.400 -0.008 0.000 2.097 251 K HA -0.106 4.216 4.320 0.004 0.000 0.205 251 K C 2.104 178.702 176.600 -0.004 0.000 1.050 251 K CA 0.723 57.006 56.287 -0.006 0.000 0.938 251 K CB -0.429 32.067 32.500 -0.006 0.000 0.718 251 K HN 0.068 nan 8.250 nan 0.000 0.442 252 L N 1.215 122.436 121.223 -0.004 0.000 1.989 252 L HA -0.171 4.172 4.340 0.004 0.000 0.211 252 L C 2.198 179.067 176.870 -0.001 0.000 1.071 252 L CA 1.512 56.351 54.840 -0.002 0.000 0.749 252 L CB -0.795 41.262 42.059 -0.004 0.000 0.890 252 L HN -0.138 nan 8.230 nan 0.000 0.431 253 V N 0.217 120.129 119.914 -0.003 0.000 2.282 253 V HA -0.369 3.753 4.120 0.004 0.000 0.249 253 V C 2.371 178.464 176.094 -0.001 0.000 1.057 253 V CA 2.126 64.424 62.300 -0.002 0.000 1.032 253 V CB -0.891 30.929 31.823 -0.005 0.000 0.645 253 V HN 0.493 nan 8.190 nan 0.000 0.447 254 D N -0.351 120.047 120.400 -0.003 0.000 2.104 254 D HA -0.195 4.447 4.640 0.004 0.000 0.194 254 D C 2.020 178.323 176.300 0.004 0.000 0.994 254 D CA 1.632 55.629 54.000 -0.004 0.000 0.830 254 D CB -0.462 40.334 40.800 -0.006 0.000 0.959 254 D HN 0.463 nan 8.370 nan 0.000 0.452 255 D N 0.509 120.913 120.400 0.006 0.000 2.084 255 D HA -0.113 4.529 4.640 0.004 0.000 0.194 255 D C 2.386 178.697 176.300 0.019 0.000 0.990 255 D CA 0.582 54.590 54.000 0.013 0.000 0.826 255 D CB -0.236 40.569 40.800 0.009 0.000 0.971 255 D HN 0.172 nan 8.370 nan 0.000 0.453 256 L N 0.548 121.779 121.223 0.014 0.000 2.079 256 L HA -0.152 4.190 4.340 0.004 0.000 0.210 256 L C 2.544 179.430 176.870 0.027 0.000 1.081 256 L CA 1.173 56.023 54.840 0.017 0.000 0.752 256 L CB -0.370 41.695 42.059 0.010 0.000 0.896 256 L HN 0.081 nan 8.230 nan 0.000 0.433 257 E N -0.248 119.966 120.200 0.024 0.000 2.152 257 E HA -0.185 4.167 4.350 0.004 0.000 0.192 257 E C 1.639 178.278 176.600 0.066 0.000 0.983 257 E CA 0.968 57.388 56.400 0.033 0.000 0.818 257 E CB -0.013 29.692 29.700 0.008 0.000 0.758 257 E HN 0.475 nan 8.360 nan 0.000 0.467 258 D N 0.849 121.284 120.400 0.058 0.000 2.117 258 D HA -0.157 4.486 4.640 0.004 0.000 0.198 258 D C 1.800 178.170 176.300 0.117 0.000 0.982 258 D CA 0.829 54.888 54.000 0.098 0.000 0.828 258 D CB -0.157 40.680 40.800 0.063 0.000 0.967 258 D HN 0.209 nan 8.370 nan 0.000 0.464 259 E N 0.006 120.248 120.200 0.070 0.000 2.058 259 E HA -0.191 4.161 4.350 0.004 0.000 0.194 259 E C 2.088 178.720 176.600 0.054 0.000 0.997 259 E CA 0.617 57.048 56.400 0.052 0.000 0.801 259 E CB -0.062 29.656 29.700 0.031 0.000 0.746 259 E HN 0.076 nan 8.360 nan 0.000 0.450 260 L N 0.327 121.588 121.223 0.063 0.000 2.056 260 L HA -0.168 4.174 4.340 0.004 0.000 0.207 260 L C 2.225 179.145 176.870 0.084 0.000 1.078 260 L CA 1.755 56.628 54.840 0.054 0.000 0.749 260 L CB -0.858 41.230 42.059 0.049 0.000 0.901 260 L HN 0.263 nan 8.230 nan 0.000 0.433 261 Y N 0.329 120.628 120.300 -0.002 0.000 2.128 261 Y HA -0.244 4.307 4.550 0.002 0.000 0.284 261 Y C 2.398 178.304 175.900 0.011 0.000 1.154 261 Y CA 1.800 59.901 58.100 0.003 0.000 1.149 261 Y CB -0.788 37.673 38.460 0.003 0.000 0.976 261 Y HN 0.249 nan 8.280 nan 0.000 0.505 262 A N 0.207 122.989 122.820 -0.063 0.000 1.883 262 A HA -0.231 4.091 4.320 0.004 0.000 0.217 262 A C 2.108 179.624 177.584 -0.113 0.000 1.186 262 A CA 1.844 53.801 52.037 -0.133 0.000 0.624 262 A CB -0.707 18.284 19.000 -0.014 0.000 0.822 262 A HN 0.554 nan 8.150 nan 0.000 0.444 263 Q N -0.025 119.745 119.800 -0.050 0.000 2.135 263 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 263 Q C 1.947 177.932 176.000 -0.024 0.000 0.981 263 Q CA 1.866 57.655 55.803 -0.024 0.000 0.856 263 Q CB -0.360 28.373 28.738 -0.008 0.000 0.902 263 Q HN 0.742 nan 8.270 nan 0.000 0.425 264 K N 0.155 120.514 120.400 -0.068 0.000 2.103 264 K HA 0.007 4.329 4.320 0.004 0.000 0.204 264 K C 2.296 178.861 176.600 -0.059 0.000 1.052 264 K CA 0.437 56.694 56.287 -0.051 0.000 0.945 264 K CB -0.047 32.419 32.500 -0.057 0.000 0.722 264 K HN 0.110 nan 8.250 nan 0.000 0.443 265 L N 1.335 122.426 121.223 -0.220 0.000 2.012 265 L HA -0.236 4.107 4.340 0.004 0.000 0.210 265 L C 2.631 179.449 176.870 -0.087 0.000 1.073 265 L CA 1.419 56.134 54.840 -0.209 0.000 0.748 265 L CB -0.400 41.451 42.059 -0.347 0.000 0.891 265 L HN 0.194 nan 8.230 nan 0.000 0.431 266 K N -0.476 119.887 120.400 -0.061 0.000 2.063 266 K HA -0.281 4.041 4.320 0.004 0.000 0.208 266 K C 2.274 178.882 176.600 0.014 0.000 1.048 266 K CA 1.839 58.114 56.287 -0.021 0.000 0.928 266 K CB -0.312 32.183 32.500 -0.008 0.000 0.713 266 K HN 0.204 nan 8.250 nan 0.000 0.442 267 Y N 1.344 121.602 120.300 -0.069 0.000 2.242 267 Y HA -0.227 4.325 4.550 0.003 0.000 0.291 267 Y C 2.217 178.083 175.900 -0.058 0.000 1.137 267 Y CA 1.997 60.064 58.100 -0.055 0.000 1.181 267 Y CB -0.004 38.428 38.460 -0.048 0.000 0.989 267 Y HN 0.014 nan 8.280 nan 0.000 0.527 268 K N 0.695 121.133 120.400 0.064 0.000 2.057 268 K HA -0.106 4.216 4.320 0.004 0.000 0.207 268 K C 2.128 178.667 176.600 -0.102 0.000 1.049 268 K CA 1.468 57.749 56.287 -0.011 0.000 0.931 268 K CB -0.691 31.815 32.500 0.009 0.000 0.714 268 K HN 0.327 nan 8.250 nan 0.000 0.440 269 A N 0.633 123.399 122.820 -0.091 0.000 1.902 269 A HA -0.119 4.203 4.320 0.004 0.000 0.217 269 A C 2.317 179.823 177.584 -0.131 0.000 1.181 269 A CA 1.686 53.668 52.037 -0.092 0.000 0.623 269 A CB -0.643 18.320 19.000 -0.062 0.000 0.818 269 A HN 0.447 nan 8.150 nan 0.000 0.443 270 I N -0.979 119.487 120.570 -0.173 0.000 2.439 270 I HA -0.135 4.037 4.170 0.004 0.000 0.251 270 I C 2.581 178.536 176.117 -0.268 0.000 1.139 270 I CA 1.294 62.472 61.300 -0.203 0.000 1.438 270 I CB 0.025 37.901 38.000 -0.206 0.000 1.085 270 I HN 0.353 nan 8.210 nan 0.000 0.427 271 S N 0.355 115.844 115.700 -0.351 0.000 2.423 271 S HA -0.195 4.278 4.470 0.004 0.000 0.231 271 S C 1.770 176.229 174.600 -0.234 0.000 1.014 271 S CA 1.519 59.529 58.200 -0.316 0.000 0.965 271 S CB -0.215 62.803 63.200 -0.304 0.000 0.785 271 S HN 0.528 nan 8.310 nan 0.000 0.495 272 E N 0.353 120.410 120.200 -0.239 0.000 2.170 272 E HA -0.025 4.327 4.350 0.004 0.000 0.191 272 E C 2.161 178.442 176.600 -0.531 0.000 0.981 272 E CA 0.752 56.950 56.400 -0.336 0.000 0.830 272 E CB -0.031 29.518 29.700 -0.253 0.000 0.775 272 E HN 0.598 nan 8.360 nan 0.000 0.470 273 E N 0.861 120.885 120.200 -0.293 0.000 2.077 273 E HA -0.187 4.165 4.350 0.004 0.000 0.193 273 E C 2.129 178.653 176.600 -0.127 0.000 0.989 273 E CA 0.591 56.901 56.400 -0.149 0.000 0.800 273 E CB -0.051 29.612 29.700 -0.062 0.000 0.746 273 E HN 0.197 nan 8.360 nan 0.000 0.452 274 L N 1.745 122.876 121.223 -0.153 0.000 1.994 274 L HA -0.207 4.135 4.340 0.004 0.000 0.208 274 L C 1.558 178.375 176.870 -0.088 0.000 1.071 274 L CA 1.963 56.738 54.840 -0.107 0.000 0.745 274 L CB -0.710 41.271 42.059 -0.129 0.000 0.892 274 L HN 0.081 nan 8.230 nan 0.000 0.431 275 D N -0.987 119.329 120.400 -0.140 0.000 2.221 275 D HA -0.195 4.447 4.640 0.004 0.000 0.204 275 D C 1.930 178.212 176.300 -0.030 0.000 0.982 275 D CA 1.109 55.048 54.000 -0.102 0.000 0.857 275 D CB -0.177 40.542 40.800 -0.134 0.000 0.934 275 D HN 0.599 nan 8.370 nan 0.000 0.475 276 H N 0.192 119.245 119.070 -0.027 0.000 2.299 276 H HA 0.010 4.567 4.556 0.003 0.000 0.302 276 H C 2.157 177.473 175.328 -0.020 0.000 1.078 276 H CA 1.082 57.117 56.048 -0.022 0.000 1.323 276 H CB 0.149 29.897 29.762 -0.023 0.000 1.381 276 H HN 0.107 nan 8.280 nan 0.000 0.498 277 A N 0.899 123.784 122.820 0.108 0.000 1.902 277 A HA -0.136 4.186 4.320 0.004 0.000 0.217 277 A C 2.285 179.887 177.584 0.029 0.000 1.181 277 A CA 1.215 53.282 52.037 0.051 0.000 0.623 277 A CB -0.731 18.285 19.000 0.025 0.000 0.818 277 A HN 0.308 nan 8.150 nan 0.000 0.443 278 L N -0.901 120.334 121.223 0.019 0.000 2.291 278 L HA -0.108 4.235 4.340 0.004 0.000 0.214 278 L C 2.194 179.074 176.870 0.018 0.000 1.120 278 L CA 1.196 56.042 54.840 0.011 0.000 0.799 278 L CB -0.316 41.744 42.059 0.001 0.000 0.925 278 L HN 0.545 nan 8.230 nan 0.000 0.446 279 N N -0.740 117.980 118.700 0.032 0.000 2.415 279 N HA -0.132 4.610 4.740 0.004 0.000 0.176 279 N C 1.056 176.581 175.510 0.025 0.000 1.042 279 N CA 0.313 53.383 53.050 0.034 0.000 0.902 279 N CB 0.336 38.858 38.487 0.058 0.000 0.986 279 N HN 0.145 nan 8.380 nan 0.000 0.447 280 D N -0.165 120.250 120.400 0.025 0.000 2.347 280 D HA 0.001 4.643 4.640 0.004 0.000 0.215 280 D C 0.277 176.581 176.300 0.006 0.000 0.976 280 D CA 0.566 54.572 54.000 0.012 0.000 0.884 280 D CB 0.181 40.986 40.800 0.010 0.000 0.915 280 D HN 0.233 nan 8.370 nan 0.000 0.526 281 M N 0.000 119.605 119.600 0.008 0.000 2.572 281 M HA 0.000 4.482 4.480 0.004 0.000 0.227 281 M CA 0.000 55.303 55.300 0.005 0.000 0.988 281 M CB 0.000 32.603 32.600 0.005 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411