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_B 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 -1.902 118.677 120.570 0.014 0.000 2.910 220 I HA 0.345 4.717 4.170 0.337 0.000 0.310 220 I C -1.213 175.029 176.117 0.208 0.000 1.043 220 I CA -0.734 60.642 61.300 0.126 0.000 1.053 220 I CB 1.808 39.749 38.000 -0.098 0.000 1.242 220 I HN -0.358 7.847 8.210 -0.010 0.000 0.452 221 Q N 1.008 121.011 119.800 0.337 0.000 2.379 221 Q HA 0.082 4.494 4.340 0.119 0.000 0.184 221 Q C -0.722 175.361 176.000 0.139 0.000 0.663 221 Q CA 0.220 56.122 55.803 0.165 0.000 0.870 221 Q CB 1.308 30.100 28.738 0.090 0.000 1.238 221 Q HN 0.491 9.148 8.270 0.646 0.000 0.475 222 N N 0.139 118.888 118.700 0.082 0.000 2.750 222 N HA 0.153 4.932 4.740 0.066 0.000 0.253 222 N C -2.317 173.127 175.510 -0.110 0.000 1.408 222 N CA -0.671 52.380 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 0.961 120.897 119.950 -0.024 0.000 2.436 223 F HA 0.303 4.894 4.527 -0.020 -0.076 0.340 223 F C 0.336 176.100 175.800 -0.059 0.000 1.113 223 F CA -1.100 56.883 58.000 -0.029 0.000 1.022 223 F CB 2.197 41.181 39.000 -0.026 0.000 1.128 223 F HN -0.181 8.330 8.300 0.352 0.000 0.466 224 R N 3.404 123.933 120.500 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 -0.065 55.957 56.100 -0.130 0.000 0.934 224 R CB -0.067 30.150 30.300 -0.138 0.000 1.034 224 R HN 0.438 8.653 8.270 0.036 0.076 0.465 225 V N 5.789 125.560 119.914 -0.237 0.000 2.394 225 V HA 0.230 4.531 4.120 -0.016 -0.190 0.282 225 V C -1.167 174.818 176.094 -0.182 0.000 1.031 225 V CA -1.714 60.517 62.300 -0.115 0.000 0.881 225 V CB 0.678 32.517 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 5.862 126.301 120.300 0.231 0.000 2.409 226 Y HA 0.356 5.410 4.550 0.312 -0.317 0.339 226 Y C -0.509 175.747 175.900 0.594 0.000 1.033 226 Y CA -2.361 55.923 58.100 0.306 0.000 1.094 226 Y CB 2.703 41.215 38.460 0.086 0.000 1.210 226 Y HN 0.917 9.241 8.280 0.272 0.120 0.456 227 Y N -3.893 116.747 120.300 0.568 0.000 2.492 227 Y HA 0.792 5.847 4.550 0.587 -0.152 0.346 227 Y C -0.796 175.211 175.900 0.177 0.000 0.997 227 Y CA -3.102 55.255 58.100 0.429 0.000 1.025 227 Y CB 2.524 41.106 38.460 0.205 0.000 1.263 227 Y HN -0.069 8.274 8.280 0.105 0.000 0.454 228 R N 0.807 121.195 120.500 -0.186 0.000 2.574 228 R HA 0.321 4.449 4.340 -0.608 -0.152 0.266 228 R C -0.062 176.128 176.300 -0.182 0.000 1.157 228 R CA -0.494 55.293 56.100 -0.522 0.000 1.187 228 R CB 1.583 31.355 30.300 -0.878 0.000 1.179 228 R HN 0.511 8.717 8.270 -0.106 0.000 0.600 229 D N -1.248 119.033 120.400 -0.197 0.000 2.547 229 D HA 0.267 4.898 4.640 -0.014 0.000 0.231 229 D C 0.550 176.799 176.300 -0.085 0.000 1.099 229 D CA -1.056 52.896 54.000 -0.081 0.000 0.901 229 D CB 2.795 43.559 40.800 -0.061 0.000 1.478 229 D HN -0.302 7.895 8.370 -0.287 0.000 0.471 230 S N 2.442 118.117 115.700 -0.041 0.000 2.378 230 S HA -0.226 4.218 4.470 -0.044 0.000 0.221 230 S C 0.557 175.130 174.600 -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 -2.184 118.294 120.500 -0.035 0.000 2.449 231 R HA 0.135 4.454 4.340 -0.035 0.000 0.262 231 R C -1.261 175.013 176.300 -0.044 0.000 1.006 231 R CA -0.095 55.984 56.100 -0.034 0.000 1.104 231 R CB -0.591 29.696 30.300 -0.021 0.000 1.206 231 R HN 0.004 8.259 8.270 -0.026 0.000 0.538 232 N N 1.024 119.685 118.700 -0.065 0.000 2.519 232 N HA 0.394 5.096 4.740 -0.063 0.000 0.286 232 N C -2.020 173.410 175.510 -0.133 0.000 1.079 232 N CA -2.619 50.383 53.050 -0.080 0.000 0.878 232 N CB 2.450 40.894 38.487 -0.071 0.000 1.375 232 N HN -0.820 7.293 8.380 -0.073 0.223 0.514 233 P HA -0.084 nan 4.420 nan 0.000 0.216 233 P C -0.038 177.117 177.300 -0.241 0.000 1.153 233 P CA 1.435 64.433 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 -3.260 117.880 121.223 -0.138 0.000 2.492 234 L HA -0.037 4.304 4.340 0.002 0.000 0.280 234 L C -0.514 176.257 176.870 -0.165 0.000 1.240 234 L CA 0.152 54.947 54.840 -0.075 0.000 0.831 234 L CB -0.935 41.118 42.059 -0.009 0.000 1.100 234 L HN -0.495 7.679 8.230 -0.094 0.000 0.505 235 W N -0.003 121.257 121.300 -0.067 0.000 2.381 235 W HA -0.001 4.713 4.660 -0.086 -0.106 0.329 235 W C -0.124 176.311 176.519 -0.140 0.000 1.157 235 W CA -0.699 56.596 57.345 -0.083 0.000 1.240 235 W CB 1.373 30.805 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 0.994 121.329 120.400 -0.109 0.000 2.118 236 K HA 0.214 4.421 4.320 -0.188 0.000 0.264 236 K C 0.821 177.371 176.600 -0.083 0.000 1.000 236 K CA -1.073 54.986 56.287 -0.382 0.000 0.929 236 K CB 2.472 34.174 32.500 -1.329 0.000 1.021 236 K HN 0.691 8.710 8.250 -0.158 0.136 0.463 237 G N 0.062 108.868 108.800 0.010 0.000 3.014 237 G HA2 -0.180 3.842 3.960 0.103 0.000 0.239 237 G HA3 -0.180 3.932 3.960 0.253 0.000 0.239 237 G C -1.415 173.517 174.900 0.053 0.000 1.249 237 G CA -0.773 44.413 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 -1.490 175.710 177.300 -0.167 0.000 1.651 238 P CA -0.643 62.124 63.100 -0.555 0.000 1.139 238 P CB -0.774 30.647 31.700 -0.465 0.000 1.756 239 A N 5.757 128.567 122.820 -0.017 0.000 2.366 239 A HA -0.108 4.297 4.320 0.060 -0.049 0.250 239 A C -0.886 176.694 177.584 -0.007 0.000 1.099 239 A CA -0.129 51.937 52.037 0.048 0.000 0.794 239 A CB 1.463 20.519 19.000 0.093 0.000 1.056 239 A HN 0.559 8.740 8.150 0.051 0.000 0.499 240 K N -1.899 118.506 120.400 0.008 0.000 2.276 240 K HA 0.061 4.392 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 -0.580 55.718 56.287 0.017 0.000 0.944 240 K CB 0.721 33.233 32.500 0.021 0.000 1.012 240 K HN 0.362 8.509 8.250 0.015 0.112 0.472 241 L N 4.771 126.022 121.223 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 1.152 56.021 54.840 0.048 0.000 0.863 241 L CB 0.088 42.186 42.059 0.066 0.000 1.140 241 L HN 0.346 8.614 8.230 0.065 0.000 0.463 242 L N 5.261 126.526 121.223 0.069 0.000 2.641 242 L HA 0.322 4.712 4.340 0.084 0.000 0.207 242 L C -0.324 176.659 176.870 0.189 0.000 1.049 242 L CA 0.370 55.273 54.840 0.104 0.000 0.866 242 L CB 2.150 44.265 42.059 0.094 0.000 1.264 242 L HN 0.024 8.295 8.230 0.068 0.000 0.483 243 W N -0.632 120.649 121.300 -0.032 0.000 3.138 243 W HA 0.161 4.801 4.660 -0.033 0.000 0.331 243 W C -2.390 174.105 176.519 -0.041 0.000 1.166 243 W CA 0.096 57.421 57.345 -0.034 0.000 1.212 243 W CB 3.489 32.931 29.460 -0.029 0.000 1.399 243 W HN -0.605 7.702 8.180 0.213 0.000 0.514 244 K N 6.538 126.366 120.400 -0.953 0.000 2.761 244 K HA 0.206 4.068 4.320 -0.764 0.000 0.257 244 K C -1.865 174.025 176.600 -1.183 0.000 1.053 244 K CA -0.095 55.657 56.287 -0.893 0.000 1.035 244 K CB 0.787 33.019 32.500 -0.448 0.000 1.267 244 K HN 0.146 7.668 8.250 -1.213 0.000 0.505 245 G N 5.297 113.144 108.800 -1.588 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 -0.827 173.844 174.900 -0.381 0.000 1.706 245 G CA 0.667 45.229 45.100 -0.897 0.000 0.760 245 G HN 0.075 7.204 8.290 -1.935 0.000 0.778 246 E N 0.443 120.587 120.200 -0.092 0.000 4.510 246 E HA -0.078 4.293 4.350 0.034 0.000 0.543 246 E C 1.104 177.718 176.600 0.023 0.000 1.470 246 E CA 0.319 56.764 56.400 0.074 0.000 3.557 246 E CB 0.245 30.089 29.700 0.241 0.000 1.518 246 E HN -0.100 8.327 8.360 0.111 0.000 0.505 247 G N -3.008 105.835 108.800 0.073 0.000 3.262 247 G HA2 -0.006 3.986 3.960 0.054 0.000 0.228 247 G HA3 -0.006 3.968 3.960 0.023 0.000 0.228 247 G C -1.756 173.194 174.900 0.083 0.000 1.197 247 G CA -0.189 44.944 45.100 0.054 0.000 0.819 247 G HN 0.097 8.446 8.290 0.098 0.000 0.531 248 A N 0.110 123.017 122.820 0.144 0.000 2.401 248 A HA 0.437 4.940 4.320 0.125 -0.108 0.310 248 A C -2.243 175.484 177.584 0.238 0.000 1.075 248 A CA -0.959 51.191 52.037 0.189 0.000 0.746 248 A CB 3.230 22.360 19.000 0.215 0.000 1.277 248 A HN -0.620 7.537 8.150 0.180 0.100 0.425 249 V N -1.878 118.138 119.914 0.169 0.000 2.487 249 V HA 0.601 4.929 4.120 0.177 -0.101 0.298 249 V C -1.807 174.384 176.094 0.162 0.000 1.028 249 V CA -3.136 59.252 62.300 0.148 0.000 0.860 249 V CB 2.006 33.852 31.823 0.038 0.000 0.991 249 V HN 0.636 8.789 8.190 0.127 0.113 0.427 250 V N 7.259 127.329 119.914 0.260 0.000 2.432 250 V HA 0.459 4.779 4.120 0.064 -0.162 0.275 250 V C -0.568 175.564 176.094 0.063 0.000 1.043 250 V CA -1.035 61.351 62.300 0.144 0.000 0.925 250 V CB -0.312 31.619 31.823 0.180 0.000 0.985 250 V HN -0.210 8.233 8.190 0.422 0.000 0.466 251 I N 1.469 122.021 120.570 -0.029 0.000 2.802 251 I HA 0.869 5.199 4.170 -0.003 -0.162 0.298 251 I C -2.467 173.608 176.117 -0.070 0.000 1.176 251 I CA -2.365 58.905 61.300 -0.051 0.000 1.025 251 I CB 4.389 42.332 38.000 -0.094 0.000 1.243 251 I HN 1.156 9.217 8.210 -0.069 0.108 0.424 252 Q N 3.007 122.790 119.800 -0.028 0.000 2.325 252 Q HA 0.482 4.964 4.340 -0.026 -0.157 0.262 252 Q C -0.240 175.766 176.000 0.009 0.000 0.968 252 Q CA -1.249 54.545 55.803 -0.013 0.000 0.877 252 Q CB 3.073 31.813 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 0.027 0.000 2.194 253 D HA -0.110 4.595 4.640 0.109 0.000 0.204 253 D C 0.246 176.582 176.300 0.060 0.000 0.964 253 D CA 2.057 56.106 54.000 0.082 0.000 0.846 253 D CB 0.799 41.680 40.800 0.135 0.000 0.962 253 D HN -0.059 8.317 8.370 0.010 0.000 0.490 254 N N -3.325 115.398 118.700 0.040 0.000 2.844 254 N HA 0.086 4.844 4.740 0.031 0.000 0.347 254 N C -0.323 175.200 175.510 0.021 0.000 0.787 254 N CA 0.579 53.648 53.050 0.031 0.000 1.609 254 N CB 1.153 39.660 38.487 0.034 0.000 0.995 254 N HN -0.650 7.749 8.380 0.032 0.000 1.595 255 S N -1.929 113.782 115.700 0.019 0.000 2.554 255 S HA 0.126 4.603 4.470 0.011 0.000 0.227 255 S C -1.243 173.361 174.600 0.008 0.000 1.050 255 S CA 0.554 58.761 58.200 0.012 0.000 0.927 255 S CB 1.509 64.716 63.200 0.012 0.000 0.859 255 S HN -0.049 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 -0.001 0.000 0.248 256 D C -1.468 174.828 176.300 -0.007 0.000 1.020 256 D CA -0.212 53.789 54.000 0.002 0.000 0.891 256 D CB 1.894 42.697 40.800 0.005 0.000 1.187 256 D HN -0.468 7.911 8.370 0.015 0.000 0.443 257 I N 0.378 120.939 120.570 -0.016 0.000 2.359 257 I HA 0.078 4.344 4.170 -0.030 -0.114 0.294 257 I C -0.184 175.907 176.117 -0.044 0.000 0.987 257 I CA -0.484 60.799 61.300 -0.028 0.000 1.225 257 I CB 1.061 39.047 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 6.845 127.200 120.400 -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 3.493 35.908 32.500 -0.142 0.000 1.226 258 K HN 0.878 8.967 8.250 -0.088 0.108 0.437 259 V N 2.356 122.222 119.914 -0.080 0.000 2.487 259 V HA 0.800 5.103 4.120 -0.030 -0.201 0.298 259 V C -0.677 175.397 176.094 -0.034 0.000 1.028 259 V CA -1.753 60.524 62.300 -0.038 0.000 0.860 259 V CB 1.478 33.300 31.823 -0.002 0.000 0.991 259 V HN 0.259 8.408 8.190 -0.067 0.000 0.427 260 V N 7.290 127.194 119.914 -0.017 0.000 2.709 260 V HA 0.482 4.620 4.120 0.031 0.000 0.308 260 V C -2.164 173.974 176.094 0.073 0.000 1.062 260 V CA -3.585 58.731 62.300 0.027 0.000 0.901 260 V CB 2.987 34.835 31.823 0.042 0.000 1.003 260 V HN 0.618 8.803 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 63.356 63.100 0.081 0.000 0.763 261 P CB 0.204 31.942 31.700 0.063 0.000 0.807 262 R N 5.689 126.239 120.500 0.083 0.000 2.159 262 R HA -0.345 4.050 4.340 0.091 0.000 0.237 262 R C 2.394 178.761 176.300 0.111 0.000 1.131 262 R CA 2.500 58.648 56.100 0.080 0.000 0.982 262 R CB -0.112 30.207 30.300 0.031 0.000 0.868 262 R HN 0.940 9.107 8.270 0.073 0.147 0.453 263 R N -2.876 117.683 120.500 0.098 0.000 2.115 263 R HA -0.216 4.189 4.340 0.108 0.000 0.230 263 R C 0.625 177.020 176.300 0.157 0.000 1.111 263 R CA 2.591 58.755 56.100 0.108 0.000 0.976 263 R CB -0.205 30.138 30.300 0.071 0.000 0.870 263 R HN -0.060 8.228 8.270 0.080 0.030 0.445 264 K N -2.121 118.367 120.400 0.147 0.000 2.498 264 K HA 0.161 4.532 4.320 0.085 0.000 0.207 264 K C -2.029 174.761 176.600 0.317 0.000 1.033 264 K CA -0.980 55.379 56.287 0.120 0.000 1.138 264 K CB 0.335 32.838 32.500 0.005 0.000 0.860 264 K HN -0.438 7.745 8.250 0.124 0.142 0.490 265 A N -1.405 121.681 122.820 0.443 0.000 2.469 265 A HA 0.901 5.844 4.320 0.775 -0.158 0.299 265 A C -1.598 176.222 177.584 0.392 0.000 1.098 265 A CA -1.589 50.762 52.037 0.524 0.000 0.737 265 A CB 3.583 22.761 19.000 0.298 0.000 1.312 265 A HN -0.548 7.620 8.150 0.333 0.182 0.414 266 K N -0.207 120.361 120.400 0.281 0.000 2.652 266 K HA 0.447 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 -0.871 55.461 56.287 0.075 0.000 0.867 266 K CB 3.170 35.521 32.500 -0.249 0.000 1.201 266 K HN 0.677 9.057 8.250 0.385 0.100 0.450 267 I N 4.205 124.831 120.570 0.093 0.000 2.532 267 I HA -0.067 4.277 4.170 0.112 -0.106 0.292 267 I C -1.187 175.031 176.117 0.169 0.000 1.014 267 I CA -0.469 60.894 61.300 0.105 0.000 1.340 267 I CB 1.308 39.315 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 4.950 125.675 120.570 0.258 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 -2.220 59.242 61.300 0.269 0.000 0.979 268 I CB 4.755 42.896 38.000 0.235 0.000 1.267 268 I HN -0.023 8.244 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 0.062 3.839 4.340 -0.938 0.000 0.302 269 R C -0.288 175.871 176.300 -0.235 0.000 1.002 269 R CA -0.766 55.106 56.100 -0.381 0.000 0.929 269 R CB 1.396 31.481 30.300 -0.358 0.000 1.073 269 R HN 0.231 8.565 8.270 0.107 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 -0.485 0.000 0.683