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 1qmc_1_A DATA FIRST_RESID 219 DATA SEQUENCE MIQNFRVYYR DSRNPLWKGP AKLLWKGEGA VVIQDNSDIK VVPRRKAKII DATA SEQUENCE RD 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 219 M HA 0.000 4.484 4.480 0.007 0.000 0.227 219 M C 0.000 176.310 176.300 0.017 0.000 1.140 219 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 219 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 220 I N -1.906 118.672 120.570 0.014 0.000 2.910 220 I HA 0.345 4.718 4.170 0.338 0.000 0.310 220 I C -1.214 175.028 176.117 0.208 0.000 1.043 220 I CA -0.734 60.642 61.300 0.127 0.000 1.053 220 I CB 1.808 39.749 38.000 -0.098 0.000 1.242 220 I HN -0.358 7.846 8.210 -0.010 0.000 0.452 221 Q N 1.009 121.011 119.800 0.337 0.000 2.258 221 Q HA 0.082 4.494 4.340 0.119 0.000 0.173 221 Q C -0.723 175.361 176.000 0.139 0.000 0.618 221 Q CA 0.219 56.120 55.803 0.165 0.000 0.841 221 Q CB 1.306 30.099 28.738 0.090 0.000 1.177 221 Q HN 0.490 9.148 8.270 0.646 0.000 0.441 222 N N 0.143 118.892 118.700 0.082 0.000 2.750 222 N HA 0.153 4.932 4.740 0.066 0.000 0.253 222 N C -2.316 173.128 175.510 -0.110 0.000 1.408 222 N CA -0.671 52.381 53.050 0.002 0.000 0.780 222 N CB 0.830 39.282 38.487 -0.058 0.000 1.191 222 N HN 0.068 8.454 8.380 0.010 0.000 0.511 223 F N 0.963 120.898 119.950 -0.024 0.000 2.436 223 F HA 0.302 4.893 4.527 -0.020 -0.076 0.340 223 F C 0.336 176.101 175.800 -0.059 0.000 1.113 223 F CA -1.098 56.885 58.000 -0.029 0.000 1.022 223 F CB 2.192 41.176 39.000 -0.026 0.000 1.128 223 F HN -0.180 8.332 8.300 0.353 0.000 0.466 224 R N 3.405 123.934 120.500 0.049 0.000 2.248 224 R HA 0.021 4.276 4.340 -0.143 0.000 0.337 224 R C -0.870 175.290 176.300 -0.233 0.000 1.085 224 R CA -0.066 55.956 56.100 -0.130 0.000 0.934 224 R CB -0.066 30.151 30.300 -0.138 0.000 1.034 224 R HN 0.442 8.657 8.270 0.037 0.077 0.465 225 V N 5.790 125.561 119.914 -0.237 0.000 2.394 225 V HA 0.230 4.531 4.120 -0.015 -0.190 0.282 225 V C -1.166 174.819 176.094 -0.181 0.000 1.031 225 V CA -1.715 60.517 62.300 -0.115 0.000 0.881 225 V CB 0.670 32.510 31.823 0.027 0.000 0.982 225 V HN -0.083 8.002 8.190 -0.175 0.000 0.451 226 Y N 5.875 126.313 120.300 0.231 0.000 2.409 226 Y HA 0.355 5.410 4.550 0.313 -0.317 0.339 226 Y C -0.508 175.748 175.900 0.594 0.000 1.033 226 Y CA -2.361 55.923 58.100 0.307 0.000 1.094 226 Y CB 2.691 41.203 38.460 0.087 0.000 1.210 226 Y HN 0.915 9.239 8.280 0.273 0.119 0.456 227 Y N -3.874 116.766 120.300 0.568 0.000 2.492 227 Y HA 0.794 5.848 4.550 0.587 -0.153 0.346 227 Y C -0.793 175.213 175.900 0.177 0.000 0.997 227 Y CA -3.108 55.249 58.100 0.429 0.000 1.025 227 Y CB 2.525 41.107 38.460 0.205 0.000 1.263 227 Y HN -0.070 8.273 8.280 0.105 0.000 0.454 228 R N 0.811 121.198 120.500 -0.187 0.000 2.574 228 R HA 0.319 4.445 4.340 -0.609 -0.152 0.266 228 R C -0.061 176.129 176.300 -0.183 0.000 1.157 228 R CA -0.490 55.297 56.100 -0.523 0.000 1.187 228 R CB 1.579 31.351 30.300 -0.879 0.000 1.179 228 R HN 0.512 8.717 8.270 -0.107 0.000 0.600 229 D N -1.249 119.033 120.400 -0.198 0.000 2.547 229 D HA 0.267 4.898 4.640 -0.014 0.000 0.231 229 D C 0.557 176.807 176.300 -0.085 0.000 1.099 229 D CA -1.057 52.895 54.000 -0.081 0.000 0.901 229 D CB 2.799 43.562 40.800 -0.061 0.000 1.478 229 D HN -0.302 7.896 8.370 -0.287 0.000 0.471 230 S N 2.451 118.126 115.700 -0.041 0.000 2.378 230 S HA -0.226 4.217 4.470 -0.044 0.000 0.221 230 S C 0.556 175.129 174.600 -0.045 0.000 1.037 230 S CA 3.101 61.279 58.200 -0.038 0.000 1.069 230 S CB 0.302 63.492 63.200 -0.017 0.000 1.006 230 S HN 0.503 8.803 8.310 -0.016 0.000 0.423 231 R N -2.182 118.297 120.500 -0.035 0.000 2.449 231 R HA 0.134 4.453 4.340 -0.035 0.000 0.262 231 R C -1.259 175.015 176.300 -0.044 0.000 1.006 231 R CA -0.097 55.983 56.100 -0.034 0.000 1.104 231 R CB -0.597 29.690 30.300 -0.021 0.000 1.206 231 R HN 0.006 8.260 8.270 -0.026 0.000 0.538 232 N N 1.028 119.689 118.700 -0.065 0.000 2.519 232 N HA 0.394 5.096 4.740 -0.063 0.000 0.286 232 N C -2.021 173.409 175.510 -0.133 0.000 1.079 232 N CA -2.615 50.387 53.050 -0.080 0.000 0.878 232 N CB 2.453 40.897 38.487 -0.071 0.000 1.375 232 N HN -0.818 7.295 8.380 -0.073 0.223 0.514 233 P HA -0.083 nan 4.420 nan 0.000 0.216 233 P C -0.041 177.114 177.300 -0.241 0.000 1.153 233 P CA 1.432 64.431 63.100 -0.169 0.000 0.844 233 P CB -0.042 31.603 31.700 -0.092 0.000 0.787 234 L N -3.254 117.886 121.223 -0.138 0.000 2.492 234 L HA -0.037 4.304 4.340 0.002 0.000 0.280 234 L C -0.515 176.255 176.870 -0.166 0.000 1.240 234 L CA 0.152 54.946 54.840 -0.076 0.000 0.831 234 L CB -0.933 41.120 42.059 -0.009 0.000 1.100 234 L HN -0.495 7.678 8.230 -0.094 0.000 0.505 235 W N 0.019 121.279 121.300 -0.067 0.000 2.381 235 W HA -0.001 4.713 4.660 -0.086 -0.106 0.329 235 W C -0.125 176.310 176.519 -0.140 0.000 1.157 235 W CA -0.703 56.592 57.345 -0.083 0.000 1.240 235 W CB 1.371 30.802 29.460 -0.048 0.000 1.199 235 W HN -0.111 8.265 8.180 0.326 0.000 0.579 236 K N 0.995 121.329 120.400 -0.110 0.000 2.118 236 K HA 0.212 4.419 4.320 -0.188 0.000 0.264 236 K C 0.822 177.372 176.600 -0.083 0.000 1.000 236 K CA -1.065 54.992 56.287 -0.382 0.000 0.929 236 K CB 2.463 34.165 32.500 -1.329 0.000 1.021 236 K HN 0.690 8.709 8.250 -0.158 0.136 0.463 237 G N 0.063 108.869 108.800 0.010 0.000 3.014 237 G HA2 -0.179 3.843 3.960 0.103 0.000 0.239 237 G HA3 -0.179 3.933 3.960 0.253 0.000 0.239 237 G C -1.415 173.517 174.900 0.054 0.000 1.249 237 G CA -0.775 44.411 45.100 0.143 0.000 0.867 237 G HN 0.235 8.501 8.290 -0.039 0.000 0.607 238 P HA -0.031 nan 4.420 nan 0.000 0.260 238 P C -1.489 175.711 177.300 -0.167 0.000 1.651 238 P CA -0.642 62.125 63.100 -0.555 0.000 1.139 238 P CB -0.776 30.645 31.700 -0.465 0.000 1.756 239 A N 5.759 128.569 122.820 -0.017 0.000 2.366 239 A HA -0.109 4.296 4.320 0.060 -0.049 0.250 239 A C -0.884 176.696 177.584 -0.007 0.000 1.099 239 A CA -0.126 51.939 52.037 0.048 0.000 0.794 239 A CB 1.460 20.516 19.000 0.093 0.000 1.056 239 A HN 0.560 8.741 8.150 0.051 0.000 0.499 240 K N -1.894 118.511 120.400 0.008 0.000 2.276 240 K HA 0.061 4.391 4.320 0.017 0.000 0.283 240 K C -0.392 176.224 176.600 0.026 0.000 1.044 240 K CA -0.575 55.722 56.287 0.017 0.000 0.944 240 K CB 0.715 33.227 32.500 0.021 0.000 1.012 240 K HN 0.360 8.507 8.250 0.015 0.112 0.472 241 L N 4.784 126.036 121.223 0.048 0.000 2.410 241 L HA -0.185 4.174 4.340 0.032 0.000 0.273 241 L C -1.110 175.793 176.870 0.055 0.000 1.144 241 L CA 1.151 56.020 54.840 0.048 0.000 0.863 241 L CB 0.087 42.186 42.059 0.066 0.000 1.140 241 L HN 0.342 8.611 8.230 0.065 0.000 0.463 242 L N 5.262 126.526 121.223 0.069 0.000 2.641 242 L HA 0.321 4.712 4.340 0.084 0.000 0.207 242 L C -0.321 176.662 176.870 0.189 0.000 1.049 242 L CA 0.371 55.274 54.840 0.105 0.000 0.866 242 L CB 2.145 44.260 42.059 0.094 0.000 1.264 242 L HN 0.022 8.293 8.230 0.068 0.000 0.483 243 W N -0.635 120.646 121.300 -0.031 0.000 3.138 243 W HA 0.161 4.801 4.660 -0.033 0.000 0.331 243 W C -2.387 174.107 176.519 -0.041 0.000 1.166 243 W CA 0.096 57.421 57.345 -0.034 0.000 1.212 243 W CB 3.491 32.933 29.460 -0.029 0.000 1.399 243 W HN -0.606 7.702 8.180 0.213 0.000 0.514 244 K N 6.527 126.357 120.400 -0.950 0.000 2.761 244 K HA 0.206 4.069 4.320 -0.761 0.000 0.257 244 K C -1.865 174.026 176.600 -1.181 0.000 1.053 244 K CA -0.093 55.659 56.287 -0.891 0.000 1.035 244 K CB 0.779 33.011 32.500 -0.446 0.000 1.267 244 K HN 0.146 7.669 8.250 -1.211 0.000 0.505 245 G N 5.288 113.136 108.800 -1.587 0.000 2.573 245 G HA2 0.213 3.627 3.960 -0.910 0.000 0.178 245 G HA3 0.213 3.820 3.960 -0.588 0.000 0.178 245 G C -0.824 173.847 174.900 -0.382 0.000 1.706 245 G CA 0.663 45.225 45.100 -0.897 0.000 0.760 245 G HN 0.077 7.205 8.290 -1.936 0.000 0.778 246 E N 0.441 120.586 120.200 -0.093 0.000 4.510 246 E HA -0.077 4.293 4.350 0.034 0.000 0.543 246 E C 1.108 177.722 176.600 0.023 0.000 1.470 246 E CA 0.320 56.764 56.400 0.074 0.000 3.557 246 E CB 0.244 30.089 29.700 0.241 0.000 1.518 246 E HN -0.101 8.324 8.360 0.108 0.000 0.505 247 G N -3.005 105.839 108.800 0.073 0.000 3.262 247 G HA2 -0.007 3.985 3.960 0.054 0.000 0.228 247 G HA3 -0.007 3.967 3.960 0.023 0.000 0.228 247 G C -1.752 173.198 174.900 0.083 0.000 1.197 247 G CA -0.187 44.945 45.100 0.054 0.000 0.819 247 G HN 0.096 8.445 8.290 0.098 0.000 0.531 248 A N 0.110 123.016 122.820 0.144 0.000 2.401 248 A HA 0.436 4.939 4.320 0.125 -0.108 0.310 248 A C -2.242 175.485 177.584 0.238 0.000 1.075 248 A CA -0.959 51.192 52.037 0.189 0.000 0.746 248 A CB 3.227 22.357 19.000 0.216 0.000 1.277 248 A HN -0.621 7.537 8.150 0.180 0.100 0.425 249 V N -1.874 118.142 119.914 0.169 0.000 2.487 249 V HA 0.601 4.928 4.120 0.178 -0.101 0.298 249 V C -1.809 174.383 176.094 0.162 0.000 1.028 249 V CA -3.135 59.254 62.300 0.148 0.000 0.860 249 V CB 2.006 33.853 31.823 0.039 0.000 0.991 249 V HN 0.632 8.785 8.190 0.128 0.113 0.427 250 V N 7.249 127.319 119.914 0.261 0.000 2.432 250 V HA 0.459 4.779 4.120 0.064 -0.161 0.275 250 V C -0.567 175.565 176.094 0.063 0.000 1.043 250 V CA -1.038 61.348 62.300 0.144 0.000 0.925 250 V CB -0.306 31.624 31.823 0.179 0.000 0.985 250 V HN -0.211 8.232 8.190 0.423 0.000 0.466 251 I N 1.465 122.018 120.570 -0.029 0.000 2.802 251 I HA 0.869 5.199 4.170 -0.003 -0.162 0.298 251 I C -2.465 173.610 176.117 -0.070 0.000 1.176 251 I CA -2.367 58.902 61.300 -0.051 0.000 1.025 251 I CB 4.387 42.331 38.000 -0.094 0.000 1.243 251 I HN 1.157 9.217 8.210 -0.069 0.108 0.424 252 Q N 3.004 122.788 119.800 -0.028 0.000 2.325 252 Q HA 0.482 4.963 4.340 -0.026 -0.157 0.262 252 Q C -0.236 175.769 176.000 0.009 0.000 0.968 252 Q CA -1.249 54.546 55.803 -0.014 0.000 0.877 252 Q CB 3.068 31.808 28.738 0.003 0.000 1.253 252 Q HN 0.098 8.363 8.270 -0.009 0.000 0.448 253 D N 8.110 128.526 120.400 0.026 0.000 2.194 253 D HA -0.111 4.594 4.640 0.109 0.000 0.204 253 D C 0.248 176.584 176.300 0.060 0.000 0.964 253 D CA 2.062 56.111 54.000 0.082 0.000 0.846 253 D CB 0.797 41.678 40.800 0.135 0.000 0.962 253 D HN -0.058 8.318 8.370 0.010 0.000 0.490 254 N N -3.333 115.391 118.700 0.040 0.000 2.844 254 N HA 0.086 4.844 4.740 0.031 0.000 0.347 254 N C -0.322 175.201 175.510 0.021 0.000 0.787 254 N CA 0.581 53.650 53.050 0.031 0.000 1.609 254 N CB 1.151 39.659 38.487 0.034 0.000 0.995 254 N HN -0.651 7.749 8.380 0.032 0.000 1.595 255 S N -1.921 113.790 115.700 0.019 0.000 2.554 255 S HA 0.126 4.603 4.470 0.011 0.000 0.227 255 S C -1.240 173.365 174.600 0.008 0.000 1.050 255 S CA 0.558 58.765 58.200 0.012 0.000 0.927 255 S CB 1.505 64.712 63.200 0.012 0.000 0.859 255 S HN -0.050 8.274 8.310 0.022 0.000 0.494 256 D N 2.339 122.744 120.400 0.009 0.000 2.181 256 D HA 0.193 4.832 4.640 -0.002 0.000 0.248 256 D C -1.469 174.827 176.300 -0.007 0.000 1.020 256 D CA -0.212 53.788 54.000 0.002 0.000 0.891 256 D CB 1.895 42.698 40.800 0.005 0.000 1.187 256 D HN -0.467 7.912 8.370 0.015 0.000 0.443 257 I N 0.375 120.935 120.570 -0.016 0.000 2.359 257 I HA 0.078 4.344 4.170 -0.030 -0.114 0.294 257 I C -0.183 175.908 176.117 -0.044 0.000 0.987 257 I CA -0.483 60.800 61.300 -0.028 0.000 1.225 257 I CB 1.059 39.045 38.000 -0.023 0.000 1.366 257 I HN 0.282 8.483 8.210 -0.015 0.000 0.466 258 K N 6.848 127.203 120.400 -0.075 0.000 2.340 258 K HA 0.419 4.700 4.320 -0.065 0.000 0.244 258 K C -1.897 174.637 176.600 -0.110 0.000 0.973 258 K CA -1.455 54.773 56.287 -0.098 0.000 0.828 258 K CB 3.492 35.907 32.500 -0.142 0.000 1.226 258 K HN 0.878 8.966 8.250 -0.088 0.108 0.437 259 V N 2.352 122.217 119.914 -0.080 0.000 2.487 259 V HA 0.799 5.102 4.120 -0.030 -0.201 0.298 259 V C -0.678 175.396 176.094 -0.034 0.000 1.028 259 V CA -1.750 60.527 62.300 -0.038 0.000 0.860 259 V CB 1.478 33.299 31.823 -0.002 0.000 0.991 259 V HN 0.259 8.409 8.190 -0.067 0.000 0.427 260 V N 7.295 127.199 119.914 -0.017 0.000 2.709 260 V HA 0.482 4.620 4.120 0.031 0.000 0.308 260 V C -2.163 173.975 176.094 0.074 0.000 1.062 260 V CA -3.585 58.732 62.300 0.028 0.000 0.901 260 V CB 2.987 34.835 31.823 0.042 0.000 1.003 260 V HN 0.617 8.801 8.190 -0.009 0.000 0.425 261 P HA -0.012 nan 4.420 nan 0.000 0.264 261 P C -0.470 176.890 177.300 0.099 0.000 1.183 261 P CA 0.208 63.357 63.100 0.081 0.000 0.763 261 P CB 0.205 31.943 31.700 0.063 0.000 0.807 262 R N 5.687 126.237 120.500 0.083 0.000 2.159 262 R HA -0.345 4.050 4.340 0.092 0.000 0.237 262 R C 2.394 178.761 176.300 0.112 0.000 1.131 262 R CA 2.503 58.651 56.100 0.081 0.000 0.982 262 R CB -0.112 30.206 30.300 0.031 0.000 0.868 262 R HN 0.938 9.105 8.270 0.073 0.147 0.453 263 R N -2.872 117.687 120.500 0.098 0.000 2.115 263 R HA -0.216 4.188 4.340 0.108 0.000 0.230 263 R C 0.628 177.022 176.300 0.157 0.000 1.111 263 R CA 2.593 58.758 56.100 0.108 0.000 0.976 263 R CB -0.206 30.137 30.300 0.071 0.000 0.870 263 R HN -0.059 8.229 8.270 0.080 0.029 0.445 264 K N -2.136 118.352 120.400 0.147 0.000 2.498 264 K HA 0.161 4.532 4.320 0.086 0.000 0.207 264 K C -2.025 174.765 176.600 0.317 0.000 1.033 264 K CA -0.977 55.382 56.287 0.120 0.000 1.138 264 K CB 0.339 32.843 32.500 0.005 0.000 0.860 264 K HN -0.436 7.747 8.250 0.124 0.141 0.490 265 A N -1.401 121.684 122.820 0.443 0.000 2.469 265 A HA 0.901 5.843 4.320 0.776 -0.157 0.299 265 A C -1.597 176.222 177.584 0.392 0.000 1.098 265 A CA -1.594 50.758 52.037 0.525 0.000 0.737 265 A CB 3.581 22.760 19.000 0.298 0.000 1.312 265 A HN -0.547 7.621 8.150 0.333 0.182 0.414 266 K N -0.219 120.349 120.400 0.281 0.000 2.652 266 K HA 0.446 4.803 4.320 0.061 0.000 0.249 266 K C -1.680 175.004 176.600 0.141 0.000 0.986 266 K CA -0.869 55.463 56.287 0.075 0.000 0.867 266 K CB 3.163 35.513 32.500 -0.249 0.000 1.201 266 K HN 0.677 9.058 8.250 0.385 0.101 0.450 267 I N 4.207 124.833 120.570 0.093 0.000 2.532 267 I HA -0.067 4.277 4.170 0.112 -0.106 0.292 267 I C -1.186 175.033 176.117 0.169 0.000 1.014 267 I CA -0.466 60.897 61.300 0.105 0.000 1.340 267 I CB 1.307 39.314 38.000 0.011 0.000 1.422 267 I HN 0.374 8.618 8.210 0.057 0.000 0.528 268 I N 4.963 125.688 120.570 0.259 0.000 3.102 268 I HA 0.337 4.657 4.170 0.250 0.000 0.310 268 I C -1.938 174.348 176.117 0.282 0.000 1.246 268 I CA -2.219 59.242 61.300 0.269 0.000 0.979 268 I CB 4.758 42.899 38.000 0.235 0.000 1.267 268 I HN -0.021 8.246 8.210 0.244 0.089 0.451 269 R N 1.958 122.503 120.500 0.075 0.000 2.368 269 R HA 0.063 3.840 4.340 -0.937 0.000 0.302 269 R C -0.289 175.870 176.300 -0.235 0.000 1.002 269 R CA -0.767 55.104 56.100 -0.381 0.000 0.929 269 R CB 1.397 31.482 30.300 -0.359 0.000 1.073 269 R HN 0.231 8.566 8.270 0.108 0.000 0.464 270 D N 0.000 120.219 120.400 -0.302 0.000 6.856 270 D HA 0.000 4.585 4.640 -0.091 0.000 0.175 270 D CA 0.000 53.906 54.000 -0.157 0.000 0.868 270 D CB 0.000 40.707 40.800 -0.154 0.000 0.688 270 D HN 0.000 8.079 8.370 -0.486 0.000 0.683