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 1ihv_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 4.490 4.480 0.017 0.000 0.227 219 M C 0.000 176.323 176.300 0.038 0.000 1.140 219 M CA 0.000 55.308 55.300 0.013 0.000 0.988 219 M CB 0.000 32.613 32.600 0.022 0.000 1.302 220 I N 2.820 123.417 120.570 0.045 0.000 2.379 220 I HA 0.145 4.378 4.170 0.104 0.000 0.290 220 I C -0.432 175.819 176.117 0.222 0.000 1.063 220 I CA -0.962 60.409 61.300 0.118 0.000 1.351 220 I CB -0.912 37.125 38.000 0.061 0.000 1.410 220 I HN -0.004 8.223 8.210 0.028 0.000 0.505 221 Q N 5.746 125.758 119.800 0.353 0.000 2.480 221 Q HA -0.060 4.344 4.340 0.107 0.000 0.580 221 Q C -0.230 175.840 176.000 0.116 0.000 1.058 221 Q CA 0.349 56.253 55.803 0.167 0.000 0.593 221 Q CB 0.866 29.649 28.738 0.076 0.000 4.374 221 Q HN 0.309 8.921 8.270 0.570 0.000 0.282 222 N N 0.366 119.007 118.700 -0.098 0.000 2.589 222 N HA 0.082 4.816 4.740 -0.011 0.000 0.232 222 N C -2.062 173.243 175.510 -0.340 0.000 1.015 222 N CA -0.141 52.828 53.050 -0.134 0.000 0.931 222 N CB -1.181 37.217 38.487 -0.150 0.000 1.150 222 N HN 0.055 8.312 8.380 -0.205 0.000 0.512 223 F N 1.607 121.562 119.950 0.008 0.000 2.563 223 F HA 0.271 4.970 4.527 0.019 -0.160 0.316 223 F C -0.950 174.861 175.800 0.019 0.000 1.076 223 F CA -0.661 57.348 58.000 0.015 0.000 0.921 223 F CB 4.374 43.380 39.000 0.010 0.000 1.209 223 F HN -0.381 8.045 8.300 0.210 0.000 0.462 224 R N -0.330 120.301 120.500 0.219 0.000 2.892 224 R HA 0.904 5.475 4.340 0.089 -0.177 0.265 224 R C -1.641 174.760 176.300 0.169 0.000 1.025 224 R CA -1.922 54.257 56.100 0.131 0.000 0.982 224 R CB 4.576 34.927 30.300 0.085 0.000 1.185 224 R HN 0.460 8.888 8.270 0.248 -0.009 0.484 225 V N -0.790 119.184 119.914 0.099 0.000 2.808 225 V HA 0.819 5.334 4.120 0.267 -0.234 0.308 225 V C -1.032 175.171 176.094 0.182 0.000 1.099 225 V CA -2.304 60.107 62.300 0.185 0.000 0.920 225 V CB 3.414 35.321 31.823 0.140 0.000 1.014 225 V HN -0.067 8.205 8.190 0.009 -0.077 0.425 226 Y N 4.759 125.187 120.300 0.214 0.000 2.453 226 Y HA 0.202 4.969 4.550 0.362 0.000 0.326 226 Y C -0.751 175.506 175.900 0.595 0.000 1.186 226 Y CA -1.428 56.858 58.100 0.310 0.000 1.200 226 Y CB 3.178 41.654 38.460 0.026 0.000 1.247 226 Y HN -0.192 8.399 8.280 0.518 0.000 0.482 227 Y N -6.625 114.002 120.300 0.545 0.000 2.592 227 Y HA 0.729 5.818 4.550 0.583 -0.189 0.334 227 Y C -1.690 174.374 175.900 0.273 0.000 1.136 227 Y CA -2.422 55.941 58.100 0.439 0.000 1.042 227 Y CB 2.487 41.078 38.460 0.218 0.000 1.325 227 Y HN -0.259 8.176 8.280 0.258 0.000 0.457 228 R N 0.430 120.928 120.500 -0.002 0.000 2.457 228 R HA 0.417 4.753 4.340 -0.304 -0.178 0.284 228 R C -0.097 176.154 176.300 -0.081 0.000 1.024 228 R CA -1.273 54.676 56.100 -0.252 0.000 1.025 228 R CB 1.448 31.454 30.300 -0.491 0.000 1.063 228 R HN -0.291 8.027 8.270 0.081 0.000 0.493 229 D N 1.547 121.881 120.400 -0.109 0.000 2.432 229 D HA 0.124 4.811 4.640 0.079 0.000 0.258 229 D C -0.316 175.968 176.300 -0.025 0.000 1.146 229 D CA -0.509 53.484 54.000 -0.012 0.000 1.015 229 D CB 2.834 43.619 40.800 -0.025 0.000 1.107 229 D HN -0.268 8.003 8.370 -0.166 0.000 0.529 230 S N -0.920 114.781 115.700 0.002 0.000 2.528 230 S HA 0.003 4.459 4.470 -0.023 0.000 0.219 230 S C 0.991 175.579 174.600 -0.020 0.000 0.985 230 S CA 1.223 59.416 58.200 -0.011 0.000 0.914 230 S CB 0.187 63.389 63.200 0.004 0.000 0.776 230 S HN 0.094 8.420 8.310 0.026 0.000 0.526 231 R N -0.284 120.205 120.500 -0.018 0.000 2.280 231 R HA 0.082 4.411 4.340 -0.017 0.000 0.195 231 R C -1.121 175.159 176.300 -0.033 0.000 0.935 231 R CA 0.673 56.761 56.100 -0.020 0.000 1.033 231 R CB 0.913 31.206 30.300 -0.011 0.000 0.964 231 R HN -0.639 7.802 8.270 -0.013 -0.178 0.489 232 D N -2.187 118.182 120.400 -0.052 0.000 2.931 232 D HA 0.248 4.853 4.640 -0.057 0.000 0.215 232 D C -2.311 173.921 176.300 -0.113 0.000 1.297 232 D CA -1.711 52.248 54.000 -0.068 0.000 0.892 232 D CB 2.622 43.388 40.800 -0.057 0.000 1.642 232 D HN -0.940 7.355 8.370 -0.055 0.042 0.560 233 P HA -0.044 4.243 4.420 -0.222 0.000 0.239 233 P C -1.533 175.591 177.300 -0.293 0.000 1.184 233 P CA 0.541 63.520 63.100 -0.200 0.000 0.760 233 P CB 0.237 31.846 31.700 -0.153 0.000 0.884 234 V N -3.886 115.901 119.914 -0.211 0.000 2.834 234 V HA 0.090 4.080 4.120 -0.216 0.000 0.301 234 V C -0.152 175.797 176.094 -0.242 0.000 1.066 234 V CA -1.317 60.870 62.300 -0.189 0.000 1.052 234 V CB 0.795 32.587 31.823 -0.051 0.000 1.021 234 V HN -0.601 7.394 8.190 -0.147 0.107 0.480 235 W N 2.274 123.553 121.300 -0.034 0.000 2.079 235 W HA -0.135 4.581 4.660 -0.063 -0.094 0.354 235 W C -0.494 175.957 176.519 -0.114 0.000 1.302 235 W CA -0.071 57.248 57.345 -0.044 0.000 1.281 235 W CB 0.971 30.451 29.460 0.034 0.000 1.165 235 W HN -0.055 8.185 8.180 0.099 0.000 0.603 236 K N -0.587 119.814 120.400 0.002 0.000 2.295 236 K HA 0.385 4.644 4.320 -0.102 0.000 0.239 236 K C 0.243 176.770 176.600 -0.122 0.000 0.991 236 K CA -1.851 54.290 56.287 -0.242 0.000 0.845 236 K CB 3.226 35.247 32.500 -0.798 0.000 1.197 236 K HN 0.092 8.295 8.250 0.053 0.079 0.441 237 G N 0.907 109.658 108.800 -0.082 0.000 2.902 237 G HA2 -0.097 3.853 3.960 -0.018 0.000 0.240 237 G HA3 -0.097 3.843 3.960 -0.034 0.000 0.240 237 G C -1.377 173.376 174.900 -0.245 0.000 1.244 237 G CA -0.997 44.059 45.100 -0.074 0.000 0.862 237 G HN 0.323 8.569 8.290 -0.074 0.000 0.603 238 P HA -0.009 3.867 4.420 -1.129 -0.134 0.272 238 P C -1.727 175.482 177.300 -0.152 0.000 1.240 238 P CA -0.261 62.452 63.100 -0.645 0.000 0.791 238 P CB 1.064 32.441 31.700 -0.540 0.000 0.978 239 A N -2.696 120.073 122.820 -0.084 0.000 2.524 239 A HA 0.303 4.622 4.320 -0.002 0.000 0.286 239 A C -1.820 175.757 177.584 -0.011 0.000 1.203 239 A CA -1.757 50.272 52.037 -0.013 0.000 0.736 239 A CB 3.404 22.377 19.000 -0.044 0.000 1.322 239 A HN 0.105 8.171 8.150 -0.140 -0.000 0.424 240 K N -1.242 119.155 120.400 -0.006 0.000 2.156 240 K HA 0.246 4.591 4.320 0.041 0.000 0.271 240 K C -1.337 175.282 176.600 0.031 0.000 0.995 240 K CA -1.016 55.286 56.287 0.024 0.000 0.890 240 K CB 2.157 34.669 32.500 0.021 0.000 1.073 240 K HN -0.280 7.958 8.250 -0.021 0.000 0.454 241 L N 4.111 125.372 121.223 0.064 0.000 2.265 241 L HA 0.023 4.384 4.340 0.036 0.000 0.288 241 L C -1.348 175.551 176.870 0.048 0.000 1.058 241 L CA 0.240 55.111 54.840 0.050 0.000 0.809 241 L CB 0.140 42.230 42.059 0.050 0.000 1.179 241 L HN -0.008 8.279 8.230 0.094 0.000 0.429 242 L N 5.138 126.396 121.223 0.059 0.000 2.783 242 L HA 0.352 4.733 4.340 0.068 0.000 0.174 242 L C -0.021 176.924 176.870 0.124 0.000 1.235 242 L CA 0.454 55.346 54.840 0.086 0.000 0.862 242 L CB 1.075 43.193 42.059 0.098 0.000 1.249 242 L HN 0.049 8.316 8.230 0.063 0.000 0.518 243 W N 0.695 121.978 121.300 -0.028 0.000 2.376 243 W HA 0.001 4.644 4.660 -0.028 0.000 0.322 243 W C -1.329 175.168 176.519 -0.037 0.000 1.160 243 W CA 0.283 57.610 57.345 -0.029 0.000 1.218 243 W CB 1.780 31.225 29.460 -0.026 0.000 1.205 243 W HN -0.581 7.764 8.180 0.275 0.000 0.559 244 K N 6.473 126.445 120.400 -0.714 0.000 2.581 244 K HA 0.245 4.355 4.320 -0.350 0.000 0.249 244 K C -1.668 174.378 176.600 -0.924 0.000 0.966 244 K CA -0.521 55.416 56.287 -0.584 0.000 0.811 244 K CB 1.815 34.097 32.500 -0.363 0.000 1.223 244 K HN 0.044 7.584 8.250 -1.182 0.000 0.438 245 G N 6.020 114.355 108.800 -0.776 0.000 3.504 245 G HA2 0.191 3.846 3.960 -0.508 0.000 0.162 245 G HA3 0.191 3.622 3.960 -0.881 0.000 0.162 245 G C -1.421 173.337 174.900 -0.237 0.000 1.311 245 G CA 1.081 45.807 45.100 -0.623 0.000 1.322 245 G HN 0.019 8.012 8.290 -0.495 0.000 0.738 246 E N 0.066 120.221 120.200 -0.075 0.000 4.471 246 E HA 0.052 4.394 4.350 -0.013 0.000 0.438 246 E C 1.976 178.589 176.600 0.022 0.000 1.497 246 E CA -0.391 56.017 56.400 0.014 0.000 2.657 246 E CB 0.461 30.214 29.700 0.089 0.000 1.488 246 E HN -0.141 8.213 8.360 -0.010 0.000 0.743 247 G N -0.218 108.610 108.800 0.046 0.000 3.392 247 G HA2 -0.028 3.951 3.960 0.031 0.000 0.247 247 G HA3 -0.028 3.960 3.960 0.046 0.000 0.247 247 G C -2.098 172.848 174.900 0.077 0.000 1.161 247 G CA -0.311 44.818 45.100 0.048 0.000 1.739 247 G HN 0.208 8.529 8.290 0.052 0.000 0.619 248 A N 0.580 123.461 122.820 0.102 0.000 2.549 248 A HA 0.712 5.295 4.320 0.114 -0.195 0.297 248 A C -2.559 175.127 177.584 0.171 0.000 1.061 248 A CA -0.490 51.636 52.037 0.149 0.000 0.690 248 A CB 3.825 22.948 19.000 0.206 0.000 1.287 248 A HN 0.042 8.129 8.150 0.081 0.111 0.402 249 V N -2.353 117.654 119.914 0.154 0.000 2.668 249 V HA 0.607 4.974 4.120 0.181 -0.139 0.304 249 V C -1.607 174.570 176.094 0.139 0.000 1.071 249 V CA -1.962 60.424 62.300 0.144 0.000 0.894 249 V CB 2.560 34.424 31.823 0.068 0.000 1.008 249 V HN 0.183 8.449 8.190 0.127 0.000 0.425 250 V N 6.994 127.029 119.914 0.201 0.000 2.546 250 V HA 0.369 4.679 4.120 0.051 -0.160 0.284 250 V C -0.283 175.840 176.094 0.049 0.000 1.050 250 V CA 0.008 62.374 62.300 0.110 0.000 0.981 250 V CB 0.534 32.445 31.823 0.146 0.000 0.990 250 V HN -0.386 7.993 8.190 0.315 0.000 0.474 251 I N -0.784 119.769 120.570 -0.029 0.000 3.343 251 I HA 1.059 5.394 4.170 -0.019 -0.177 0.315 251 I C -2.056 174.012 176.117 -0.082 0.000 1.153 251 I CA -3.130 58.132 61.300 -0.064 0.000 0.952 251 I CB 4.815 42.727 38.000 -0.147 0.000 1.287 251 I HN -0.152 8.024 8.210 -0.056 0.000 0.472 252 Q N -0.845 118.910 119.800 -0.075 0.000 2.295 252 Q HA 0.426 4.877 4.340 -0.066 -0.151 0.259 252 Q C -1.285 174.688 176.000 -0.045 0.000 0.966 252 Q CA -0.699 55.071 55.803 -0.055 0.000 0.763 252 Q CB 3.404 32.129 28.738 -0.021 0.000 1.283 252 Q HN 0.022 8.252 8.270 -0.066 0.000 0.445 253 D N 8.212 128.588 120.400 -0.040 0.000 2.454 253 D HA 0.067 4.724 4.640 0.028 0.000 0.247 253 D C 0.420 176.736 176.300 0.027 0.000 1.143 253 D CA 0.999 55.012 54.000 0.023 0.000 0.972 253 D CB 0.896 41.760 40.800 0.105 0.000 1.070 253 D HN 0.230 8.566 8.370 -0.057 0.000 0.433 254 N N -0.252 118.466 118.700 0.030 0.000 2.370 254 N HA 0.017 4.771 4.740 0.023 0.000 0.265 254 N C 0.218 175.735 175.510 0.011 0.000 1.338 254 N CA 0.380 53.444 53.050 0.023 0.000 0.913 254 N CB 0.568 39.071 38.487 0.027 0.000 1.094 254 N HN 0.238 8.640 8.380 0.036 0.000 0.438 255 S N 0.110 115.815 115.700 0.009 0.000 2.979 255 S HA 0.048 4.520 4.470 0.002 0.000 0.210 255 S C -1.780 172.820 174.600 -0.001 0.000 1.364 255 S CA -0.054 58.148 58.200 0.003 0.000 1.208 255 S CB -1.023 62.179 63.200 0.004 0.000 1.167 255 S HN 0.220 8.536 8.310 0.011 0.000 0.519 256 D N 1.597 121.994 120.400 -0.005 0.000 2.931 256 D HA 0.130 4.763 4.640 -0.011 0.000 0.215 256 D C -1.610 174.676 176.300 -0.023 0.000 1.297 256 D CA 0.066 54.059 54.000 -0.011 0.000 0.892 256 D CB 3.134 43.931 40.800 -0.005 0.000 1.642 256 D HN -0.613 7.684 8.370 -0.005 0.071 0.560 257 I N 1.496 122.050 120.570 -0.027 0.000 2.396 257 I HA 0.443 4.762 4.170 -0.045 -0.176 0.292 257 I C 0.353 176.442 176.117 -0.046 0.000 0.999 257 I CA -0.495 60.782 61.300 -0.038 0.000 1.310 257 I CB 1.264 39.246 38.000 -0.030 0.000 1.404 257 I HN 0.346 8.542 8.210 -0.023 0.000 0.496 258 K N 5.859 126.222 120.400 -0.062 0.000 2.495 258 K HA 0.349 4.641 4.320 -0.048 0.000 0.268 258 K C -1.796 174.770 176.600 -0.057 0.000 1.008 258 K CA -1.360 54.892 56.287 -0.058 0.000 0.882 258 K CB 4.004 36.468 32.500 -0.060 0.000 1.443 258 K HN -0.022 8.182 8.250 -0.076 0.000 0.447 259 V N 1.451 121.341 119.914 -0.041 0.000 2.472 259 V HA 0.058 4.175 4.120 -0.005 0.000 0.290 259 V C -0.586 175.505 176.094 -0.005 0.000 1.037 259 V CA -1.010 61.280 62.300 -0.018 0.000 0.908 259 V CB 0.247 32.057 31.823 -0.021 0.000 0.985 259 V HN 0.198 8.366 8.190 -0.037 0.000 0.454 260 V N 6.893 126.817 119.914 0.017 0.000 2.623 260 V HA 0.415 4.561 4.120 0.042 0.000 0.304 260 V C -2.253 173.884 176.094 0.072 0.000 1.054 260 V CA -3.364 58.959 62.300 0.040 0.000 0.882 260 V CB 3.131 34.967 31.823 0.023 0.000 1.002 260 V HN 0.055 8.266 8.190 0.035 0.000 0.424 261 P HA 0.152 4.715 4.420 0.075 -0.098 0.265 261 P C 0.563 177.920 177.300 0.095 0.000 1.193 261 P CA -0.325 62.821 63.100 0.077 0.000 0.765 261 P CB 0.363 32.100 31.700 0.061 0.000 0.823 262 R N 5.388 125.941 120.500 0.089 0.000 2.159 262 R HA -0.369 4.032 4.340 0.102 0.000 0.237 262 R C 2.293 178.660 176.300 0.112 0.000 1.131 262 R CA 3.205 59.360 56.100 0.092 0.000 0.982 262 R CB -0.016 30.322 30.300 0.063 0.000 0.868 262 R HN 0.570 8.768 8.270 0.081 0.121 0.453 263 R N -3.108 117.450 120.500 0.097 0.000 2.285 263 R HA -0.122 4.281 4.340 0.106 0.000 0.213 263 R C 0.928 177.309 176.300 0.135 0.000 1.068 263 R CA 2.153 58.314 56.100 0.102 0.000 1.004 263 R CB -0.053 30.287 30.300 0.067 0.000 0.873 263 R HN 0.103 8.391 8.270 0.081 0.031 0.467 264 K N -3.094 117.394 120.400 0.147 0.000 2.537 264 K HA 0.154 4.536 4.320 0.104 0.000 0.206 264 K C -2.209 174.592 176.600 0.336 0.000 1.041 264 K CA -0.711 55.670 56.287 0.156 0.000 1.090 264 K CB 0.720 33.266 32.500 0.077 0.000 0.833 264 K HN -0.122 8.021 8.250 0.134 0.187 0.493 265 A N -1.719 121.317 122.820 0.360 0.000 2.515 265 A HA 0.949 5.832 4.320 0.556 -0.229 0.296 265 A C -1.452 176.315 177.584 0.305 0.000 1.094 265 A CA -1.738 50.535 52.037 0.394 0.000 0.718 265 A CB 3.558 22.705 19.000 0.245 0.000 1.307 265 A HN -0.562 7.588 8.150 0.279 0.167 0.408 266 K N -0.221 120.325 120.400 0.242 0.000 2.507 266 K HA 0.408 4.781 4.320 0.088 0.000 0.251 266 K C -1.608 175.065 176.600 0.121 0.000 0.943 266 K CA -1.343 55.004 56.287 0.100 0.000 0.794 266 K CB 3.490 35.934 32.500 -0.094 0.000 1.188 266 K HN -0.223 8.210 8.250 0.306 0.000 0.428 267 I N 4.016 124.638 120.570 0.086 0.000 2.322 267 I HA 0.135 4.389 4.170 0.141 0.000 0.292 267 I C -0.345 175.863 176.117 0.152 0.000 1.060 267 I CA -1.487 59.880 61.300 0.110 0.000 1.309 267 I CB -1.374 36.645 38.000 0.031 0.000 1.415 267 I HN 0.309 8.554 8.210 0.058 0.000 0.492 268 I N 7.617 128.315 120.570 0.213 0.000 2.607 268 I HA 0.283 4.526 4.170 0.121 0.000 0.305 268 I C -0.794 175.458 176.117 0.224 0.000 0.995 268 I CA -2.513 58.894 61.300 0.179 0.000 1.148 268 I CB 2.006 40.113 38.000 0.177 0.000 1.323 268 I HN 0.785 9.141 8.210 0.244 0.000 0.461 269 R N 2.236 122.795 120.500 0.099 0.000 2.573 269 R HA 0.157 4.322 4.340 -0.292 0.000 0.272 269 R C -0.843 175.370 176.300 -0.145 0.000 1.009 269 R CA -0.364 55.668 56.100 -0.114 0.000 1.059 269 R CB 1.804 32.032 30.300 -0.120 0.000 1.112 269 R HN 0.262 8.575 8.270 0.071 0.000 0.517 270 D N 0.000 120.234 120.400 -0.277 0.000 6.856 270 D HA 0.000 4.586 4.640 -0.091 0.000 0.175 270 D CA 0.000 53.904 54.000 -0.160 0.000 0.868 270 D CB 0.000 40.723 40.800 -0.128 0.000 0.688 270 D HN 0.000 8.059 8.370 -0.519 0.000 0.683