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 2p63_1_D DATA FIRST_RESID 223 DATA SEQUENCE PEYLSDEIFS AINNNLPHAY FKNLLFRLVA NXDRSELSDL GTLIKDNLKR DATA SEQUENCE D 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 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P C 0.000 177.333 177.300 0.055 0.000 1.155 223 P CA 0.000 63.123 63.100 0.038 0.000 0.800 223 P CB 0.000 31.721 31.700 0.035 0.000 0.726 224 E N 1.369 121.603 120.200 0.056 0.000 2.313 224 E HA 0.341 4.685 4.350 -0.011 0.000 0.276 224 E C -1.031 175.634 176.600 0.109 0.000 1.031 224 E CA -0.334 56.109 56.400 0.072 0.000 0.857 224 E CB 0.698 30.425 29.700 0.046 0.000 1.040 224 E HN 0.389 nan 8.360 nan 0.000 0.408 225 Y N 4.174 124.474 120.300 -0.001 0.000 2.308 225 Y HA 0.384 4.924 4.550 -0.018 0.000 0.329 225 Y C -1.088 174.813 175.900 0.003 0.000 1.111 225 Y CA -0.751 57.343 58.100 -0.010 0.000 1.179 225 Y CB 0.625 39.076 38.460 -0.014 0.000 1.201 225 Y HN 0.431 nan 8.280 nan 0.000 0.483 226 L N 6.834 127.622 121.223 -0.726 0.000 2.295 226 L HA 0.286 4.619 4.340 -0.011 0.000 0.281 226 L C 0.113 176.540 176.870 -0.738 0.000 1.018 226 L CA -0.863 53.681 54.840 -0.493 0.000 0.841 226 L CB 1.028 42.969 42.059 -0.197 0.000 1.218 226 L HN 0.872 nan 8.230 nan 0.000 0.424 227 S N 0.507 115.953 115.700 -0.424 0.000 2.571 227 S HA -0.121 4.343 4.470 -0.011 0.000 0.298 227 S C 0.833 175.382 174.600 -0.085 0.000 1.280 227 S CA -0.312 57.781 58.200 -0.178 0.000 1.052 227 S CB 0.663 63.867 63.200 0.008 0.000 0.799 227 S HN 0.629 nan 8.310 nan 0.000 0.501 228 D N 1.412 121.821 120.400 0.016 0.000 2.203 228 D HA -0.129 4.505 4.640 -0.011 0.000 0.199 228 D C 1.739 178.102 176.300 0.105 0.000 0.997 228 D CA 1.912 55.964 54.000 0.086 0.000 0.863 228 D CB -0.096 40.765 40.800 0.101 0.000 0.928 228 D HN 0.891 nan 8.370 nan 0.000 0.458 229 E N -0.335 119.906 120.200 0.069 0.000 2.318 229 E HA 0.062 4.405 4.350 -0.011 0.000 0.193 229 E C 1.702 178.327 176.600 0.040 0.000 0.998 229 E CA 0.364 56.794 56.400 0.051 0.000 0.859 229 E CB -0.034 29.689 29.700 0.039 0.000 0.812 229 E HN 0.271 nan 8.360 nan 0.000 0.492 230 I N 0.009 120.605 120.570 0.042 0.000 3.030 230 I HA -0.022 4.142 4.170 -0.011 0.000 0.270 230 I C 1.546 177.702 176.117 0.064 0.000 1.211 230 I CA 0.264 61.583 61.300 0.031 0.000 1.479 230 I CB -0.144 37.862 38.000 0.010 0.000 1.105 230 I HN 0.157 nan 8.210 nan 0.000 0.447 231 F N 1.066 120.973 119.950 -0.072 0.000 2.187 231 F HA -0.135 4.394 4.527 0.005 0.000 0.295 231 F C 2.630 178.415 175.800 -0.026 0.000 1.091 231 F CA 1.188 59.153 58.000 -0.058 0.000 1.308 231 F CB 0.167 39.119 39.000 -0.082 0.000 1.030 231 F HN -0.136 nan 8.300 nan 0.000 0.487 232 S N 0.426 116.107 115.700 -0.031 0.000 2.345 232 S HA -0.155 4.309 4.470 -0.011 0.000 0.220 232 S C 2.239 176.767 174.600 -0.120 0.000 1.031 232 S CA 1.007 59.140 58.200 -0.111 0.000 0.996 232 S CB -0.794 62.402 63.200 -0.006 0.000 0.882 232 S HN 0.521 nan 8.310 nan 0.000 0.445 233 A N 1.975 124.757 122.820 -0.063 0.000 1.863 233 A HA -0.206 4.108 4.320 -0.011 0.000 0.218 233 A C 1.987 179.526 177.584 -0.075 0.000 1.233 233 A CA 1.945 53.951 52.037 -0.051 0.000 0.655 233 A CB -1.255 17.728 19.000 -0.028 0.000 0.839 233 A HN 0.472 nan 8.150 nan 0.000 0.454 234 I N -0.166 120.350 120.570 -0.090 0.000 2.094 234 I HA -0.416 3.748 4.170 -0.011 0.000 0.236 234 I C 2.291 178.335 176.117 -0.122 0.000 1.016 234 I CA 2.035 63.271 61.300 -0.107 0.000 1.294 234 I CB -0.655 37.278 38.000 -0.111 0.000 1.006 234 I HN 0.410 nan 8.210 nan 0.000 0.397 235 N N 0.688 119.272 118.700 -0.193 0.000 2.192 235 N HA -0.234 4.499 4.740 -0.011 0.000 0.188 235 N C 1.478 177.005 175.510 0.029 0.000 1.013 235 N CA 1.470 54.474 53.050 -0.078 0.000 0.863 235 N CB -0.877 37.411 38.487 -0.332 0.000 0.990 235 N HN 0.495 nan 8.380 nan 0.000 0.430 236 N N 0.322 118.995 118.700 -0.046 0.000 2.459 236 N HA -0.022 4.712 4.740 -0.011 0.000 0.181 236 N C 0.094 175.617 175.510 0.022 0.000 1.046 236 N CA 0.258 53.309 53.050 0.001 0.000 0.904 236 N CB 0.067 38.541 38.487 -0.022 0.000 0.964 236 N HN 0.128 nan 8.380 nan 0.000 0.444 237 N N 0.173 118.865 118.700 -0.013 0.000 2.313 237 N HA 0.207 4.941 4.740 -0.011 0.000 0.207 237 N C -0.943 174.528 175.510 -0.066 0.000 1.141 237 N CA 0.082 53.113 53.050 -0.031 0.000 0.830 237 N CB 0.433 38.890 38.487 -0.049 0.000 1.008 237 N HN 0.158 nan 8.380 nan 0.000 0.481 238 L N 0.449 121.652 121.223 -0.034 0.000 2.352 238 L HA 0.551 4.885 4.340 -0.011 0.000 0.269 238 L C -2.145 174.663 176.870 -0.103 0.000 1.034 238 L CA -2.200 52.528 54.840 -0.188 0.000 0.806 238 L CB 1.607 43.487 42.059 -0.297 0.000 1.244 238 L HN -0.099 nan 8.230 nan 0.000 0.447 239 P HA 0.106 nan 4.420 nan 0.000 0.280 239 P C -0.088 177.208 177.300 -0.008 0.000 1.244 239 P CA -0.165 62.901 63.100 -0.056 0.000 0.784 239 P CB 0.649 32.318 31.700 -0.052 0.000 0.913 240 H N 3.466 122.611 119.070 0.125 0.000 2.390 240 H HA -0.211 4.340 4.556 -0.009 0.000 0.298 240 H C 1.732 177.172 175.328 0.187 0.000 1.106 240 H CA 2.415 58.629 56.048 0.276 0.000 1.297 240 H CB -0.106 29.758 29.762 0.170 0.000 1.375 240 H HN 0.463 nan 8.280 nan 0.000 0.509 241 A N -0.465 122.473 122.820 0.196 0.000 2.014 241 A HA -0.169 4.145 4.320 -0.011 0.000 0.218 241 A C 2.136 179.709 177.584 -0.018 0.000 1.163 241 A CA 1.138 53.239 52.037 0.106 0.000 0.652 241 A CB -1.090 17.961 19.000 0.085 0.000 0.808 241 A HN 0.724 nan 8.150 nan 0.000 0.449 242 Y N -0.623 119.499 120.300 -0.296 0.000 2.403 242 Y HA -0.150 4.392 4.550 -0.013 0.000 0.291 242 Y C 0.874 176.506 175.900 -0.447 0.000 1.143 242 Y CA 1.297 59.131 58.100 -0.444 0.000 1.257 242 Y CB -0.182 37.878 38.460 -0.668 0.000 0.984 242 Y HN 0.291 nan 8.280 nan 0.000 0.550 243 F N 0.377 120.328 119.950 0.003 0.000 2.664 243 F HA 0.214 4.735 4.527 -0.009 0.000 0.301 243 F C 0.431 176.168 175.800 -0.105 0.000 1.126 243 F CA -0.172 57.785 58.000 -0.071 0.000 1.373 243 F CB -0.173 38.764 39.000 -0.104 0.000 1.042 243 F HN -0.284 nan 8.300 nan 0.000 0.535 244 K N 1.606 122.007 120.400 0.003 0.000 2.292 244 K HA 0.159 4.473 4.320 -0.011 0.000 0.270 244 K C 0.144 176.733 176.600 -0.019 0.000 1.062 244 K CA -0.110 56.181 56.287 0.006 0.000 0.916 244 K CB 0.352 32.859 32.500 0.011 0.000 1.166 244 K HN 0.129 nan 8.250 nan 0.000 0.458 245 N N 2.428 121.137 118.700 0.015 0.000 2.710 245 N HA -0.251 4.483 4.740 -0.011 0.000 0.249 245 N C 1.063 176.587 175.510 0.023 0.000 1.059 245 N CA 0.391 53.463 53.050 0.037 0.000 0.720 245 N CB -1.407 37.108 38.487 0.046 0.000 0.983 245 N HN 0.591 nan 8.380 nan 0.000 0.544 246 L N -0.297 120.909 121.223 -0.028 0.000 2.085 246 L HA -0.275 4.059 4.340 -0.011 0.000 0.218 246 L C 2.191 179.060 176.870 -0.001 0.000 1.080 246 L CA 1.723 56.517 54.840 -0.077 0.000 0.776 246 L CB -0.176 41.841 42.059 -0.070 0.000 0.891 246 L HN 0.257 nan 8.230 nan 0.000 0.437 247 L N -1.731 119.515 121.223 0.037 0.000 2.079 247 L HA -0.263 4.070 4.340 -0.011 0.000 0.210 247 L C 2.147 179.053 176.870 0.060 0.000 1.081 247 L CA 1.793 56.656 54.840 0.038 0.000 0.752 247 L CB -0.837 41.239 42.059 0.029 0.000 0.896 247 L HN 0.159 nan 8.230 nan 0.000 0.433 248 F N -0.038 119.897 119.950 -0.025 0.000 2.163 248 F HA -0.107 4.415 4.527 -0.009 0.000 0.297 248 F C 2.562 178.344 175.800 -0.030 0.000 1.094 248 F CA 1.128 59.114 58.000 -0.022 0.000 1.290 248 F CB -0.231 38.757 39.000 -0.021 0.000 1.017 248 F HN -0.008 nan 8.300 nan 0.000 0.483 249 R N 0.138 120.766 120.500 0.215 0.000 2.080 249 R HA -0.182 4.151 4.340 -0.011 0.000 0.236 249 R C 2.310 178.653 176.300 0.072 0.000 1.137 249 R CA 1.801 57.962 56.100 0.101 0.000 0.943 249 R CB -1.194 29.099 30.300 -0.010 0.000 0.846 249 R HN 0.334 nan 8.270 nan 0.000 0.431 250 L N 0.522 121.767 121.223 0.037 0.000 1.944 250 L HA -0.235 4.099 4.340 -0.011 0.000 0.218 250 L C 2.592 179.473 176.870 0.018 0.000 1.075 250 L CA 1.503 56.356 54.840 0.022 0.000 0.767 250 L CB -0.792 41.277 42.059 0.017 0.000 0.890 250 L HN 0.027 nan 8.230 nan 0.000 0.434 251 V N 0.089 119.998 119.914 -0.007 0.000 2.453 251 V HA -0.346 3.768 4.120 -0.011 0.000 0.252 251 V C 2.673 178.751 176.094 -0.027 0.000 1.068 251 V CA 1.782 64.048 62.300 -0.056 0.000 1.070 251 V CB -1.049 30.676 31.823 -0.164 0.000 0.664 251 V HN 0.543 nan 8.190 nan 0.000 0.461 252 A N -0.266 122.588 122.820 0.056 0.000 1.877 252 A HA -0.103 4.210 4.320 -0.011 0.000 0.216 252 A C 1.469 179.088 177.584 0.058 0.000 1.186 252 A CA 1.395 53.498 52.037 0.110 0.000 0.620 252 A CB -0.402 18.724 19.000 0.209 0.000 0.822 252 A HN 0.594 nan 8.150 nan 0.000 0.443 256 R N 0.597 121.094 120.500 -0.005 0.000 2.117 256 R HA -0.138 4.196 4.340 -0.011 0.000 0.243 256 R C 2.033 178.328 176.300 -0.008 0.000 1.143 256 R CA 1.939 58.034 56.100 -0.008 0.000 0.968 256 R CB -0.978 29.318 30.300 -0.006 0.000 0.863 256 R HN 0.677 nan 8.270 nan 0.000 0.444 257 S N 1.477 117.175 115.700 -0.004 0.000 2.354 257 S HA -0.223 4.241 4.470 -0.011 0.000 0.219 257 S C 1.834 176.431 174.600 -0.005 0.000 1.035 257 S CA 1.416 59.614 58.200 -0.004 0.000 1.037 257 S CB -0.431 62.768 63.200 -0.001 0.000 0.956 257 S HN 0.400 nan 8.310 nan 0.000 0.428 258 E N 1.360 121.558 120.200 -0.004 0.000 2.065 258 E HA -0.170 4.174 4.350 -0.011 0.000 0.201 258 E C 2.123 178.716 176.600 -0.011 0.000 1.016 258 E CA 1.373 57.770 56.400 -0.004 0.000 0.818 258 E CB -0.533 29.166 29.700 -0.002 0.000 0.749 258 E HN 0.278 nan 8.360 nan 0.000 0.453 259 L N 1.175 122.389 121.223 -0.015 0.000 2.010 259 L HA -0.297 4.037 4.340 -0.011 0.000 0.219 259 L C 2.386 179.243 176.870 -0.023 0.000 1.077 259 L CA 2.251 57.077 54.840 -0.025 0.000 0.773 259 L CB -0.985 41.057 42.059 -0.028 0.000 0.892 259 L HN 0.116 nan 8.230 nan 0.000 0.436 260 S N -1.341 114.349 115.700 -0.017 0.000 2.368 260 S HA -0.146 4.318 4.470 -0.011 0.000 0.224 260 S C 1.610 176.202 174.600 -0.013 0.000 1.029 260 S CA 0.932 59.123 58.200 -0.015 0.000 0.988 260 S CB -0.521 62.672 63.200 -0.011 0.000 0.838 260 S HN 0.423 nan 8.310 nan 0.000 0.462 261 D N 1.990 122.384 120.400 -0.010 0.000 2.108 261 D HA -0.125 4.509 4.640 -0.011 0.000 0.190 261 D C 1.981 178.275 176.300 -0.010 0.000 0.995 261 D CA 1.319 55.314 54.000 -0.009 0.000 0.834 261 D CB -0.672 40.125 40.800 -0.006 0.000 0.967 261 D HN 0.374 nan 8.370 nan 0.000 0.446 262 L N 0.415 121.630 121.223 -0.012 0.000 2.191 262 L HA 0.031 4.364 4.340 -0.011 0.000 0.212 262 L C 2.018 178.877 176.870 -0.018 0.000 1.103 262 L CA 2.094 56.925 54.840 -0.014 0.000 0.769 262 L CB -0.659 41.391 42.059 -0.015 0.000 0.908 262 L HN 0.031 nan 8.230 nan 0.000 0.438 263 G N -0.527 108.260 108.800 -0.021 0.000 2.587 263 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.217 263 G HA3 -0.311 3.642 3.960 -0.011 0.000 0.217 263 G C 1.376 176.266 174.900 -0.018 0.000 1.240 263 G CA 1.503 46.589 45.100 -0.023 0.000 0.794 263 G HN 0.431 nan 8.290 nan 0.000 0.580 264 T N 1.466 116.011 114.554 -0.014 0.000 2.620 264 T HA -0.291 4.053 4.350 -0.011 0.000 0.267 264 T C 2.277 176.970 174.700 -0.011 0.000 1.044 264 T CA 1.667 63.760 62.100 -0.012 0.000 1.161 264 T CB -0.511 68.352 68.868 -0.010 0.000 0.862 264 T HN 0.214 nan 8.240 nan 0.000 0.438 265 L N 0.776 121.993 121.223 -0.011 0.000 2.013 265 L HA -0.084 4.249 4.340 -0.011 0.000 0.212 265 L C 2.198 179.062 176.870 -0.011 0.000 1.073 265 L CA 1.665 56.498 54.840 -0.010 0.000 0.753 265 L CB -0.668 41.385 42.059 -0.010 0.000 0.890 265 L HN 0.230 nan 8.230 nan 0.000 0.432 266 I N -0.283 120.279 120.570 -0.013 0.000 2.226 266 I HA -0.300 3.863 4.170 -0.011 0.000 0.245 266 I C 2.586 178.696 176.117 -0.012 0.000 1.100 266 I CA 1.645 62.937 61.300 -0.013 0.000 1.374 266 I CB -0.535 37.455 38.000 -0.016 0.000 1.057 266 I HN 0.320 nan 8.210 nan 0.000 0.413 267 K N 0.835 121.227 120.400 -0.012 0.000 2.000 267 K HA -0.274 4.040 4.320 -0.011 0.000 0.218 267 K C 1.861 178.456 176.600 -0.009 0.000 1.053 267 K CA 2.296 58.577 56.287 -0.010 0.000 0.946 267 K CB -0.241 32.253 32.500 -0.010 0.000 0.723 267 K HN 0.249 nan 8.250 nan 0.000 0.446 268 D N 0.398 120.793 120.400 -0.009 0.000 2.160 268 D HA -0.236 4.398 4.640 -0.011 0.000 0.189 268 D C 1.751 178.047 176.300 -0.008 0.000 1.003 268 D CA 1.441 55.436 54.000 -0.008 0.000 0.846 268 D CB -0.751 40.044 40.800 -0.008 0.000 0.949 268 D HN 0.395 nan 8.370 nan 0.000 0.446 269 N N -0.097 118.598 118.700 -0.008 0.000 2.132 269 N HA -0.179 4.554 4.740 -0.011 0.000 0.191 269 N C 1.680 177.186 175.510 -0.007 0.000 1.015 269 N CA 0.548 53.593 53.050 -0.008 0.000 0.864 269 N CB 0.008 38.491 38.487 -0.008 0.000 1.006 269 N HN 0.053 nan 8.380 nan 0.000 0.430 270 L N 1.867 123.086 121.223 -0.007 0.000 2.084 270 L HA -0.088 4.246 4.340 -0.011 0.000 0.202 270 L C 2.394 179.261 176.870 -0.006 0.000 1.074 270 L CA 1.460 56.296 54.840 -0.006 0.000 0.757 270 L CB -1.202 40.853 42.059 -0.007 0.000 0.918 270 L HN 0.141 nan 8.230 nan 0.000 0.444 271 K N 0.235 120.631 120.400 -0.006 0.000 2.173 271 K HA -0.241 4.072 4.320 -0.011 0.000 0.207 271 K C 0.825 177.422 176.600 -0.005 0.000 1.046 271 K CA 0.683 56.967 56.287 -0.006 0.000 0.929 271 K CB -0.182 32.315 32.500 -0.006 0.000 0.720 271 K HN -0.093 nan 8.250 nan 0.000 0.453 272 R N 3.631 124.128 120.500 -0.005 0.000 2.549 272 R HA -0.073 4.261 4.340 -0.011 0.000 0.336 272 R C -0.321 175.976 176.300 -0.004 0.000 0.891 272 R CA 0.572 56.669 56.100 -0.005 0.000 1.102 272 R CB -0.497 29.800 30.300 -0.005 0.000 0.899 272 R HN 0.497 nan 8.270 nan 0.000 0.407 273 D N 0.000 120.398 120.400 -0.004 0.000 6.856 273 D HA 0.000 4.634 4.640 -0.011 0.000 0.175 273 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 273 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 273 D HN 0.000 nan 8.370 nan 0.000 0.683