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 1ihw_1_B DATA FIRST_RESID 219 DATA SEQUENCE MIQNFRVYYR DSRDPVWKGP 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 4.494 4.480 0.023 0.000 0.227 219 M C 0.000 176.318 176.300 0.030 0.000 1.140 219 M CA 0.000 55.304 55.300 0.006 0.000 0.988 219 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 220 I N 2.666 123.252 120.570 0.027 0.000 2.347 220 I HA -0.061 4.131 4.170 0.037 0.000 0.294 220 I C -0.120 176.119 176.117 0.203 0.000 1.090 220 I CA -0.317 61.031 61.300 0.080 0.000 1.314 220 I CB -1.111 36.903 38.000 0.024 0.000 1.423 220 I HN -0.251 7.965 8.210 0.011 0.000 0.503 221 Q N 6.648 126.657 119.800 0.347 0.000 2.495 221 Q HA -0.016 4.399 4.340 0.125 0.000 0.556 221 Q C -0.229 175.870 176.000 0.166 0.000 1.059 221 Q CA 0.061 55.983 55.803 0.199 0.000 0.593 221 Q CB 0.982 29.795 28.738 0.125 0.000 4.372 221 Q HN 0.238 8.828 8.270 0.532 0.000 0.292 222 N N 0.837 119.510 118.700 -0.045 0.000 2.500 222 N HA 0.047 4.785 4.740 -0.003 0.000 0.236 222 N C -1.959 173.337 175.510 -0.357 0.000 1.022 222 N CA -0.126 52.849 53.050 -0.125 0.000 0.935 222 N CB -1.205 37.185 38.487 -0.162 0.000 1.147 222 N HN 0.043 8.340 8.380 -0.137 0.000 0.512 223 F N 2.021 121.978 119.950 0.013 0.000 2.569 223 F HA 0.224 4.833 4.527 0.023 -0.068 0.312 223 F C -1.343 174.473 175.800 0.026 0.000 1.109 223 F CA -0.588 57.424 58.000 0.020 0.000 0.919 223 F CB 4.345 43.355 39.000 0.016 0.000 1.211 223 F HN -0.316 8.104 8.300 0.200 0.000 0.446 224 R N 0.611 121.237 120.500 0.210 0.000 2.720 224 R HA 0.912 5.488 4.340 0.096 -0.179 0.272 224 R C -1.462 174.951 176.300 0.189 0.000 0.991 224 R CA -1.588 54.596 56.100 0.140 0.000 1.010 224 R CB 3.660 34.022 30.300 0.103 0.000 1.141 224 R HN 0.159 8.564 8.270 0.213 -0.007 0.494 225 V N -0.967 119.021 119.914 0.122 0.000 2.888 225 V HA 0.695 5.191 4.120 0.292 -0.202 0.309 225 V C -1.109 175.107 176.094 0.203 0.000 1.114 225 V CA -1.610 60.815 62.300 0.209 0.000 0.940 225 V CB 4.058 35.974 31.823 0.155 0.000 1.021 225 V HN -0.055 8.240 8.190 0.030 -0.087 0.426 226 Y N 4.453 124.879 120.300 0.210 0.000 2.457 226 Y HA 0.271 5.022 4.550 0.336 0.000 0.333 226 Y C -0.853 175.396 175.900 0.581 0.000 1.119 226 Y CA -1.489 56.786 58.100 0.291 0.000 1.143 226 Y CB 3.369 41.823 38.460 -0.011 0.000 1.230 226 Y HN -0.159 8.433 8.280 0.520 0.000 0.469 227 Y N -6.291 114.332 120.300 0.539 0.000 2.592 227 Y HA 0.657 5.730 4.550 0.592 -0.168 0.334 227 Y C -1.742 174.327 175.900 0.281 0.000 1.136 227 Y CA -2.328 56.038 58.100 0.443 0.000 1.042 227 Y CB 2.439 41.031 38.460 0.221 0.000 1.325 227 Y HN -0.294 8.091 8.280 0.176 0.000 0.457 228 R N -0.326 120.188 120.500 0.024 0.000 2.573 228 R HA 0.356 4.725 4.340 -0.263 -0.187 0.272 228 R C -0.112 176.159 176.300 -0.049 0.000 1.009 228 R CA -1.397 54.575 56.100 -0.213 0.000 1.059 228 R CB 1.953 31.989 30.300 -0.441 0.000 1.112 228 R HN -0.223 8.106 8.270 0.099 0.000 0.517 229 D N 1.364 121.716 120.400 -0.080 0.000 2.432 229 D HA 0.206 4.898 4.640 0.088 0.000 0.258 229 D C -0.078 176.213 176.300 -0.016 0.000 1.146 229 D CA -0.586 53.416 54.000 0.004 0.000 1.015 229 D CB 0.624 41.419 40.800 -0.010 0.000 1.107 229 D HN -0.174 8.114 8.370 -0.137 0.000 0.529 230 S N -1.769 113.934 115.700 0.006 0.000 2.528 230 S HA -0.014 4.445 4.470 -0.019 0.000 0.219 230 S C 0.442 175.031 174.600 -0.018 0.000 0.985 230 S CA 1.464 59.659 58.200 -0.008 0.000 0.914 230 S CB 0.061 63.265 63.200 0.006 0.000 0.776 230 S HN -0.128 8.198 8.310 0.027 0.000 0.526 231 R N 0.190 120.680 120.500 -0.017 0.000 2.280 231 R HA 0.089 4.419 4.340 -0.017 0.000 0.195 231 R C -1.117 175.163 176.300 -0.033 0.000 0.935 231 R CA 0.528 56.617 56.100 -0.019 0.000 1.033 231 R CB 0.356 30.649 30.300 -0.011 0.000 0.964 231 R HN 0.007 8.225 8.270 -0.011 0.046 0.489 232 D N -2.270 118.100 120.400 -0.050 0.000 2.871 232 D HA 0.273 4.877 4.640 -0.060 0.000 0.209 232 D C -2.327 173.904 176.300 -0.115 0.000 1.292 232 D CA -1.333 52.626 54.000 -0.068 0.000 0.869 232 D CB 2.996 43.763 40.800 -0.056 0.000 1.663 232 D HN -0.707 7.593 8.370 -0.052 0.039 0.557 233 P HA -0.045 4.223 4.420 -0.254 0.000 0.259 233 P C -1.286 175.822 177.300 -0.320 0.000 1.307 233 P CA 0.219 63.181 63.100 -0.229 0.000 0.768 233 P CB -0.246 31.342 31.700 -0.187 0.000 1.199 234 V N -3.959 115.823 119.914 -0.220 0.000 2.583 234 V HA 0.092 4.101 4.120 -0.185 0.000 0.287 234 V C -0.523 175.453 176.094 -0.197 0.000 1.051 234 V CA -1.504 60.690 62.300 -0.177 0.000 1.010 234 V CB 0.338 32.124 31.823 -0.062 0.000 0.988 234 V HN -0.543 7.401 8.190 -0.158 0.151 0.478 235 W N 5.434 126.716 121.300 -0.031 0.000 2.124 235 W HA -0.187 4.534 4.660 -0.056 -0.095 0.356 235 W C -0.111 176.339 176.519 -0.115 0.000 1.302 235 W CA 0.336 57.658 57.345 -0.038 0.000 1.293 235 W CB 0.708 30.195 29.460 0.045 0.000 1.199 235 W HN 0.148 8.319 8.180 -0.015 0.000 0.606 236 K N 0.132 120.543 120.400 0.018 0.000 2.350 236 K HA 0.387 4.641 4.320 -0.111 0.000 0.241 236 K C 0.054 176.556 176.600 -0.164 0.000 0.994 236 K CA -1.867 54.268 56.287 -0.253 0.000 0.839 236 K CB 3.200 35.203 32.500 -0.827 0.000 1.244 236 K HN -0.046 8.262 8.250 0.097 0.000 0.443 237 G N 1.152 109.879 108.800 -0.122 0.000 2.902 237 G HA2 -0.103 3.801 3.960 -0.093 0.000 0.240 237 G HA3 -0.103 3.811 3.960 -0.076 0.000 0.240 237 G C -1.293 173.403 174.900 -0.341 0.000 1.244 237 G CA -1.034 43.981 45.100 -0.141 0.000 0.862 237 G HN 0.324 8.556 8.290 -0.096 0.000 0.603 238 P HA 0.008 3.965 4.420 -1.068 -0.178 0.272 238 P C -1.626 175.585 177.300 -0.149 0.000 1.230 238 P CA -0.279 62.432 63.100 -0.649 0.000 0.788 238 P CB 1.005 32.402 31.700 -0.505 0.000 0.949 239 A N -2.348 120.438 122.820 -0.057 0.000 2.530 239 A HA 0.279 4.606 4.320 0.011 0.000 0.288 239 A C -1.924 175.664 177.584 0.008 0.000 1.172 239 A CA -1.787 50.255 52.037 0.007 0.000 0.733 239 A CB 3.458 22.451 19.000 -0.013 0.000 1.320 239 A HN 0.223 8.322 8.150 -0.090 -0.003 0.419 240 K N -0.957 119.448 120.400 0.009 0.000 2.172 240 K HA 0.230 4.583 4.320 0.054 0.000 0.276 240 K C -1.142 175.484 176.600 0.042 0.000 1.013 240 K CA -0.801 55.508 56.287 0.035 0.000 0.913 240 K CB 1.685 34.203 32.500 0.030 0.000 1.055 240 K HN -0.279 7.967 8.250 -0.005 0.000 0.461 241 L N 4.281 125.550 121.223 0.077 0.000 2.290 241 L HA -0.005 4.362 4.340 0.045 0.000 0.284 241 L C -1.450 175.456 176.870 0.061 0.000 1.078 241 L CA 0.366 55.244 54.840 0.063 0.000 0.815 241 L CB 0.295 42.393 42.059 0.066 0.000 1.162 241 L HN -0.364 7.932 8.230 0.111 0.000 0.435 242 L N 4.639 125.903 121.223 0.068 0.000 2.919 242 L HA 0.260 4.647 4.340 0.078 0.000 0.169 242 L C 0.094 177.045 176.870 0.136 0.000 1.228 242 L CA 0.488 55.385 54.840 0.095 0.000 0.862 242 L CB 1.010 43.132 42.059 0.104 0.000 1.313 242 L HN -0.162 8.110 8.230 0.070 0.000 0.526 243 W N 0.786 122.071 121.300 -0.026 0.000 2.316 243 W HA -0.005 4.639 4.660 -0.026 0.000 0.321 243 W C -1.335 175.163 176.519 -0.036 0.000 1.203 243 W CA 0.324 57.652 57.345 -0.028 0.000 1.214 243 W CB 1.716 31.162 29.460 -0.024 0.000 1.169 243 W HN -0.567 7.783 8.180 0.283 0.000 0.561 244 K N 6.786 126.822 120.400 -0.607 0.000 2.615 244 K HA 0.256 4.395 4.320 -0.301 0.000 0.249 244 K C -1.632 174.487 176.600 -0.803 0.000 0.977 244 K CA -0.522 55.464 56.287 -0.503 0.000 0.833 244 K CB 1.705 34.012 32.500 -0.321 0.000 1.208 244 K HN 0.068 7.717 8.250 -1.002 0.000 0.443 245 G N 6.132 114.513 108.800 -0.697 0.000 3.504 245 G HA2 0.166 3.837 3.960 -0.483 0.000 0.162 245 G HA3 0.166 3.608 3.960 -0.864 0.000 0.162 245 G C -1.163 173.590 174.900 -0.244 0.000 1.311 245 G CA 0.929 45.674 45.100 -0.592 0.000 1.322 245 G HN 0.046 8.064 8.290 -0.454 0.000 0.738 246 E N 0.186 120.322 120.200 -0.107 0.000 3.976 246 E HA 0.014 4.349 4.350 -0.024 0.000 0.377 246 E C 1.812 178.419 176.600 0.012 0.000 1.526 246 E CA -0.332 56.066 56.400 -0.002 0.000 2.100 246 E CB 0.397 30.143 29.700 0.076 0.000 1.275 246 E HN -0.113 8.198 8.360 -0.082 0.000 0.764 247 G N -0.330 108.493 108.800 0.039 0.000 3.392 247 G HA2 -0.039 3.938 3.960 0.027 0.000 0.247 247 G HA3 -0.039 3.946 3.960 0.042 0.000 0.247 247 G C -2.075 172.868 174.900 0.071 0.000 1.161 247 G CA -0.320 44.805 45.100 0.043 0.000 1.739 247 G HN 0.212 8.529 8.290 0.045 0.000 0.619 248 A N 0.822 123.699 122.820 0.095 0.000 2.572 248 A HA 0.692 5.263 4.320 0.108 -0.186 0.295 248 A C -2.437 175.243 177.584 0.160 0.000 1.072 248 A CA -0.543 51.578 52.037 0.140 0.000 0.691 248 A CB 3.635 22.755 19.000 0.200 0.000 1.291 248 A HN 0.141 8.223 8.150 0.072 0.111 0.404 249 V N -3.569 116.434 119.914 0.149 0.000 2.668 249 V HA 0.686 5.053 4.120 0.180 -0.139 0.304 249 V C -2.019 174.155 176.094 0.134 0.000 1.071 249 V CA -2.302 60.082 62.300 0.140 0.000 0.894 249 V CB 2.769 34.633 31.823 0.068 0.000 1.008 249 V HN 0.350 8.613 8.190 0.122 0.000 0.425 250 V N 6.798 126.830 119.914 0.196 0.000 2.546 250 V HA 0.383 4.681 4.120 0.046 -0.151 0.284 250 V C -0.222 175.901 176.094 0.048 0.000 1.050 250 V CA -0.492 61.872 62.300 0.107 0.000 0.981 250 V CB 0.212 32.119 31.823 0.141 0.000 0.990 250 V HN -0.337 8.038 8.190 0.307 0.000 0.474 251 I N -1.000 119.553 120.570 -0.028 0.000 3.343 251 I HA 1.067 5.398 4.170 -0.013 -0.168 0.315 251 I C -2.164 173.908 176.117 -0.074 0.000 1.153 251 I CA -2.901 58.364 61.300 -0.058 0.000 0.952 251 I CB 4.790 42.707 38.000 -0.139 0.000 1.287 251 I HN -0.108 8.069 8.210 -0.054 0.000 0.472 252 Q N -0.595 119.166 119.800 -0.065 0.000 2.295 252 Q HA 0.427 4.889 4.340 -0.057 -0.156 0.259 252 Q C -1.186 174.793 176.000 -0.036 0.000 0.966 252 Q CA -0.742 55.033 55.803 -0.046 0.000 0.763 252 Q CB 3.271 32.000 28.738 -0.016 0.000 1.283 252 Q HN 0.010 8.247 8.270 -0.055 0.000 0.445 253 D N 8.485 128.866 120.400 -0.032 0.000 2.306 253 D HA 0.006 4.667 4.640 0.035 0.000 0.239 253 D C 0.355 176.672 176.300 0.028 0.000 1.105 253 D CA 1.076 55.093 54.000 0.028 0.000 0.950 253 D CB 0.823 41.685 40.800 0.104 0.000 1.036 253 D HN 0.079 8.419 8.370 -0.050 0.000 0.428 254 N N -0.083 118.635 118.700 0.031 0.000 2.284 254 N HA -0.028 4.726 4.740 0.023 0.000 0.266 254 N C 0.552 176.069 175.510 0.011 0.000 1.321 254 N CA 0.275 53.339 53.050 0.022 0.000 0.933 254 N CB 0.124 38.626 38.487 0.025 0.000 1.067 254 N HN 0.209 8.611 8.380 0.037 0.000 0.447 255 S N 0.703 116.409 115.700 0.009 0.000 2.945 255 S HA 0.087 4.559 4.470 0.003 0.000 0.227 255 S C -1.750 172.850 174.600 -0.000 0.000 1.353 255 S CA 0.171 58.373 58.200 0.004 0.000 1.236 255 S CB -1.667 61.536 63.200 0.004 0.000 1.069 255 S HN 0.169 8.485 8.310 0.011 0.000 0.509 256 D N 0.842 121.240 120.400 -0.004 0.000 2.931 256 D HA 0.132 4.766 4.640 -0.011 0.000 0.215 256 D C -1.534 174.754 176.300 -0.021 0.000 1.297 256 D CA 0.054 54.048 54.000 -0.010 0.000 0.892 256 D CB 3.376 44.173 40.800 -0.005 0.000 1.642 256 D HN -0.653 7.637 8.370 -0.003 0.079 0.560 257 I N 1.017 121.571 120.570 -0.026 0.000 2.440 257 I HA 0.456 4.775 4.170 -0.044 -0.176 0.294 257 I C 0.342 176.431 176.117 -0.047 0.000 0.995 257 I CA -0.593 60.684 61.300 -0.038 0.000 1.306 257 I CB 1.315 39.296 38.000 -0.031 0.000 1.407 257 I HN 0.353 8.549 8.210 -0.023 0.000 0.501 258 K N 5.538 125.900 120.400 -0.064 0.000 2.466 258 K HA 0.357 4.648 4.320 -0.050 0.000 0.260 258 K C -1.760 174.802 176.600 -0.063 0.000 1.011 258 K CA -1.372 54.878 56.287 -0.062 0.000 0.871 258 K CB 3.966 36.427 32.500 -0.065 0.000 1.404 258 K HN 0.025 8.229 8.250 -0.078 0.000 0.450 259 V N 1.558 121.444 119.914 -0.046 0.000 2.472 259 V HA 0.060 4.172 4.120 -0.013 0.000 0.290 259 V C -0.790 175.296 176.094 -0.012 0.000 1.037 259 V CA -1.044 61.242 62.300 -0.024 0.000 0.908 259 V CB 0.308 32.117 31.823 -0.023 0.000 0.985 259 V HN 0.185 8.351 8.190 -0.040 0.000 0.454 260 V N 6.564 126.483 119.914 0.008 0.000 2.686 260 V HA 0.436 4.576 4.120 0.035 0.000 0.306 260 V C -2.138 173.995 176.094 0.066 0.000 1.065 260 V CA -3.691 58.627 62.300 0.031 0.000 0.894 260 V CB 3.313 35.140 31.823 0.006 0.000 1.004 260 V HN 0.082 8.287 8.190 0.025 0.000 0.424 261 P HA 0.183 4.748 4.420 0.073 -0.101 0.265 261 P C 0.496 177.851 177.300 0.092 0.000 1.193 261 P CA -0.309 62.835 63.100 0.074 0.000 0.765 261 P CB 0.330 32.066 31.700 0.060 0.000 0.823 262 R N 5.696 126.247 120.500 0.084 0.000 2.127 262 R HA -0.359 4.039 4.340 0.096 0.000 0.238 262 R C 1.984 178.347 176.300 0.105 0.000 1.134 262 R CA 3.535 59.687 56.100 0.087 0.000 0.975 262 R CB 0.149 30.483 30.300 0.056 0.000 0.865 262 R HN 0.466 8.652 8.270 0.077 0.130 0.447 263 R N -4.294 116.260 120.500 0.090 0.000 2.328 263 R HA -0.071 4.329 4.340 0.100 0.000 0.207 263 R C 0.936 177.309 176.300 0.123 0.000 1.056 263 R CA 1.920 58.077 56.100 0.095 0.000 1.016 263 R CB -0.753 29.585 30.300 0.064 0.000 0.872 263 R HN 0.129 8.428 8.270 0.075 0.015 0.471 264 K N -2.470 118.013 120.400 0.139 0.000 2.478 264 K HA 0.161 4.537 4.320 0.095 0.000 0.205 264 K C -2.157 174.626 176.600 0.306 0.000 1.033 264 K CA -0.632 55.741 56.287 0.143 0.000 1.091 264 K CB 0.884 33.432 32.500 0.079 0.000 0.844 264 K HN -0.134 7.988 8.250 0.131 0.207 0.507 265 A N -2.130 120.899 122.820 0.348 0.000 2.532 265 A HA 0.944 5.823 4.320 0.625 -0.185 0.290 265 A C -1.497 176.283 177.584 0.327 0.000 1.143 265 A CA -1.875 50.416 52.037 0.423 0.000 0.728 265 A CB 3.588 22.752 19.000 0.272 0.000 1.317 265 A HN -0.470 7.672 8.150 0.263 0.165 0.414 266 K N -1.077 119.473 120.400 0.250 0.000 2.482 266 K HA 0.384 4.757 4.320 0.087 0.000 0.251 266 K C -1.717 174.953 176.600 0.117 0.000 0.936 266 K CA -1.284 55.061 56.287 0.096 0.000 0.791 266 K CB 3.494 35.926 32.500 -0.113 0.000 1.213 266 K HN -0.161 8.278 8.250 0.315 0.000 0.428 267 I N 3.802 124.419 120.570 0.079 0.000 2.308 267 I HA 0.054 4.302 4.170 0.131 0.000 0.293 267 I C -0.401 175.800 176.117 0.140 0.000 1.078 267 I CA -1.908 59.451 61.300 0.098 0.000 1.292 267 I CB -1.585 36.424 38.000 0.015 0.000 1.423 267 I HN 0.307 8.549 8.210 0.052 0.000 0.493 268 I N 7.708 128.403 120.570 0.209 0.000 2.525 268 I HA 0.279 4.521 4.170 0.120 0.000 0.301 268 I C -1.010 175.263 176.117 0.260 0.000 0.992 268 I CA -2.400 59.010 61.300 0.183 0.000 1.162 268 I CB 1.809 39.911 38.000 0.170 0.000 1.332 268 I HN 0.581 8.937 8.210 0.243 0.000 0.458 269 R N 1.930 122.517 120.500 0.145 0.000 2.500 269 R HA 0.055 4.263 4.340 -0.220 0.000 0.275 269 R C -0.784 175.429 176.300 -0.145 0.000 1.051 269 R CA -0.525 55.533 56.100 -0.070 0.000 1.088 269 R CB 1.073 31.328 30.300 -0.074 0.000 1.063 269 R HN 0.218 8.548 8.270 0.099 0.000 0.511 270 D N 0.000 120.216 120.400 -0.307 0.000 6.856 270 D HA 0.000 4.589 4.640 -0.085 0.000 0.175 270 D CA 0.000 53.896 54.000 -0.173 0.000 0.868 270 D CB 0.000 40.685 40.800 -0.191 0.000 0.688 270 D HN 0.000 8.006 8.370 -0.606 0.000 0.683