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_A 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 2.796 123.393 120.570 0.045 0.000 2.379 220 I HA 0.142 4.375 4.170 0.105 0.000 0.290 220 I C -0.433 175.817 176.117 0.222 0.000 1.063 220 I CA -0.955 60.415 61.300 0.118 0.000 1.351 220 I CB -0.917 37.120 38.000 0.061 0.000 1.410 220 I HN -0.006 8.221 8.210 0.028 0.000 0.505 221 Q N 5.748 125.760 119.800 0.354 0.000 2.480 221 Q HA -0.059 4.345 4.340 0.107 0.000 0.580 221 Q C -0.230 175.839 176.000 0.116 0.000 1.058 221 Q CA 0.345 56.249 55.803 0.167 0.000 0.593 221 Q CB 0.869 29.653 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 0.369 119.010 118.700 -0.098 0.000 2.589 222 N HA 0.082 4.816 4.740 -0.011 0.000 0.232 222 N C -2.063 173.243 175.510 -0.341 0.000 1.015 222 N CA -0.143 52.826 53.050 -0.134 0.000 0.931 222 N CB -1.183 37.214 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 1.606 121.560 119.950 0.008 0.000 2.563 223 F HA 0.272 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 -0.662 57.347 58.000 0.015 0.000 0.921 223 F CB 4.372 43.378 39.000 0.010 0.000 1.209 223 F HN -0.380 8.046 8.300 0.210 0.000 0.462 224 R N -0.329 120.302 120.500 0.219 0.000 2.892 224 R HA 0.904 5.474 4.340 0.089 -0.177 0.265 224 R C -1.642 174.760 176.300 0.169 0.000 1.025 224 R CA -1.920 54.258 56.100 0.131 0.000 0.982 224 R CB 4.575 34.926 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 -0.784 119.189 119.914 0.099 0.000 2.808 225 V HA 0.820 5.335 4.120 0.268 -0.234 0.308 225 V C -1.029 175.174 176.094 0.182 0.000 1.099 225 V CA -2.310 60.102 62.300 0.186 0.000 0.920 225 V CB 3.413 35.320 31.823 0.141 0.000 1.014 225 V HN -0.067 8.206 8.190 0.009 -0.077 0.425 226 Y N 4.754 125.182 120.300 0.214 0.000 2.453 226 Y HA 0.202 4.969 4.550 0.362 0.000 0.326 226 Y C -0.750 175.506 175.900 0.595 0.000 1.186 226 Y CA -1.429 56.856 58.100 0.310 0.000 1.200 226 Y CB 3.176 41.651 38.460 0.026 0.000 1.247 226 Y HN -0.191 8.399 8.280 0.518 0.000 0.482 227 Y N -6.627 114.000 120.300 0.545 0.000 2.592 227 Y HA 0.728 5.817 4.550 0.583 -0.189 0.334 227 Y C -1.691 174.373 175.900 0.273 0.000 1.136 227 Y CA -2.418 55.946 58.100 0.439 0.000 1.042 227 Y CB 2.485 41.076 38.460 0.218 0.000 1.325 227 Y HN -0.258 8.176 8.280 0.257 0.000 0.457 228 R N 0.441 120.939 120.500 -0.002 0.000 2.457 228 R HA 0.416 4.751 4.340 -0.304 -0.178 0.284 228 R C -0.097 176.155 176.300 -0.081 0.000 1.024 228 R CA -1.266 54.683 56.100 -0.252 0.000 1.025 228 R CB 1.442 31.448 30.300 -0.491 0.000 1.063 228 R HN -0.291 8.028 8.270 0.081 0.000 0.493 229 D N 1.543 121.878 120.400 -0.109 0.000 2.432 229 D HA 0.124 4.812 4.640 0.079 0.000 0.258 229 D C -0.319 175.966 176.300 -0.025 0.000 1.146 229 D CA -0.511 53.481 54.000 -0.012 0.000 1.015 229 D CB 2.836 43.620 40.800 -0.025 0.000 1.107 229 D HN -0.268 8.002 8.370 -0.166 0.000 0.529 230 S N -0.940 114.761 115.700 0.002 0.000 2.528 230 S HA 0.004 4.460 4.470 -0.023 0.000 0.219 230 S C 0.990 175.578 174.600 -0.020 0.000 0.985 230 S CA 1.220 59.414 58.200 -0.011 0.000 0.914 230 S CB 0.188 63.390 63.200 0.004 0.000 0.776 230 S HN 0.094 8.419 8.310 0.026 0.000 0.526 231 R N -0.290 120.199 120.500 -0.018 0.000 2.280 231 R HA 0.083 4.413 4.340 -0.017 0.000 0.195 231 R C -1.119 175.161 176.300 -0.033 0.000 0.935 231 R CA 0.668 56.756 56.100 -0.020 0.000 1.033 231 R CB 0.916 31.210 30.300 -0.011 0.000 0.964 231 R HN -0.640 7.801 8.270 -0.013 -0.178 0.489 232 D N -2.175 118.194 120.400 -0.052 0.000 2.931 232 D HA 0.248 4.854 4.640 -0.057 0.000 0.215 232 D C -2.313 173.919 176.300 -0.113 0.000 1.297 232 D CA -1.709 52.250 54.000 -0.068 0.000 0.892 232 D CB 2.626 43.392 40.800 -0.057 0.000 1.642 232 D HN -0.939 7.356 8.370 -0.055 0.043 0.560 233 P HA -0.043 4.244 4.420 -0.222 0.000 0.239 233 P C -1.532 175.592 177.300 -0.293 0.000 1.184 233 P CA 0.540 63.520 63.100 -0.200 0.000 0.760 233 P CB 0.238 31.846 31.700 -0.152 0.000 0.884 234 V N -3.879 115.909 119.914 -0.211 0.000 2.834 234 V HA 0.090 4.080 4.120 -0.216 0.000 0.301 234 V C -0.153 175.796 176.094 -0.242 0.000 1.066 234 V CA -1.316 60.870 62.300 -0.189 0.000 1.052 234 V CB 0.796 32.589 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 2.277 123.556 121.300 -0.034 0.000 2.079 235 W HA -0.135 4.580 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 -0.069 57.249 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 -0.054 8.184 8.180 0.098 0.000 0.603 236 K N -0.585 119.816 120.400 0.002 0.000 2.295 236 K HA 0.385 4.643 4.320 -0.102 0.000 0.239 236 K C 0.243 176.769 176.600 -0.122 0.000 0.991 236 K CA -1.852 54.289 56.287 -0.242 0.000 0.845 236 K CB 3.227 35.249 32.500 -0.798 0.000 1.197 236 K HN 0.094 8.297 8.250 0.052 0.079 0.441 237 G N 0.908 109.659 108.800 -0.082 0.000 2.902 237 G HA2 -0.097 3.852 3.960 -0.018 0.000 0.240 237 G HA3 -0.097 3.842 3.960 -0.034 0.000 0.240 237 G C -1.376 173.377 174.900 -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 -0.010 3.866 4.420 -1.130 -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 32.440 31.700 -0.539 0.000 0.978 239 A N -2.708 120.061 122.820 -0.084 0.000 2.524 239 A HA 0.303 4.622 4.320 -0.002 0.000 0.286 239 A C -1.822 175.756 177.584 -0.011 0.000 1.203 239 A CA -1.754 50.276 52.037 -0.013 0.000 0.736 239 A CB 3.404 22.378 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 -1.238 119.159 120.400 -0.006 0.000 2.156 240 K HA 0.245 4.590 4.320 0.041 0.000 0.271 240 K C -1.336 175.283 176.600 0.032 0.000 0.995 240 K CA -1.013 55.288 56.287 0.024 0.000 0.890 240 K CB 2.152 34.664 32.500 0.021 0.000 1.073 240 K HN -0.279 7.958 8.250 -0.021 0.000 0.454 241 L N 4.109 125.370 121.223 0.064 0.000 2.265 241 L HA 0.023 4.385 4.340 0.036 0.000 0.288 241 L C -1.349 175.550 176.870 0.048 0.000 1.058 241 L CA 0.239 55.109 54.840 0.050 0.000 0.809 241 L CB 0.140 42.229 42.059 0.050 0.000 1.179 241 L HN -0.009 8.277 8.230 0.094 0.000 0.429 242 L N 5.140 126.398 121.223 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 0.125 0.000 1.235 242 L CA 0.453 55.345 54.840 0.086 0.000 0.862 242 L CB 1.077 43.195 42.059 0.098 0.000 1.249 242 L HN 0.048 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 4.645 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 0.281 57.608 57.345 -0.029 0.000 1.218 243 W CB 1.784 31.229 29.460 -0.026 0.000 1.205 243 W HN -0.582 7.763 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 -1.670 174.376 176.600 -0.924 0.000 0.966 244 K CA -0.519 55.418 56.287 -0.584 0.000 0.811 244 K CB 1.811 34.093 32.500 -0.363 0.000 1.223 244 K HN 0.043 7.583 8.250 -1.184 0.000 0.438 245 G N 6.024 114.359 108.800 -0.776 0.000 3.504 245 G HA2 0.192 3.847 3.960 -0.508 0.000 0.162 245 G HA3 0.192 3.623 3.960 -0.881 0.000 0.162 245 G C -1.420 173.338 174.900 -0.237 0.000 1.311 245 G CA 1.080 45.806 45.100 -0.623 0.000 1.322 245 G HN 0.018 8.012 8.290 -0.495 0.000 0.738 246 E N 0.067 120.221 120.200 -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 0.460 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 -0.215 108.613 108.800 0.046 0.000 3.392 247 G HA2 -0.027 3.951 3.960 0.031 0.000 0.247 247 G HA3 -0.027 3.960 3.960 0.046 0.000 0.247 247 G C -2.099 172.847 174.900 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 0.584 123.466 122.820 0.102 0.000 2.549 248 A HA 0.711 5.295 4.320 0.114 -0.195 0.297 248 A C -2.560 175.127 177.584 0.171 0.000 1.061 248 A CA -0.487 51.639 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 0.043 8.131 8.150 0.081 0.111 0.402 249 V N -2.350 117.656 119.914 0.154 0.000 2.668 249 V HA 0.607 4.974 4.120 0.181 -0.139 0.304 249 V C -1.609 174.568 176.094 0.139 0.000 1.071 249 V CA -1.964 60.422 62.300 0.144 0.000 0.894 249 V CB 2.558 34.422 31.823 0.068 0.000 1.008 249 V HN 0.184 8.450 8.190 0.127 0.000 0.425 250 V N 6.993 127.028 119.914 0.201 0.000 2.546 250 V HA 0.369 4.679 4.120 0.051 -0.159 0.284 250 V C -0.285 175.838 176.094 0.049 0.000 1.050 250 V CA 0.004 62.370 62.300 0.110 0.000 0.981 250 V CB 0.544 32.454 31.823 0.146 0.000 0.990 250 V HN -0.387 7.992 8.190 0.315 0.000 0.474 251 I N -0.801 119.751 120.570 -0.029 0.000 3.343 251 I HA 1.058 5.393 4.170 -0.018 -0.176 0.315 251 I C -2.058 174.010 176.117 -0.082 0.000 1.153 251 I CA -3.127 58.134 61.300 -0.064 0.000 0.952 251 I CB 4.815 42.726 38.000 -0.147 0.000 1.287 251 I HN -0.154 8.023 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 0.427 4.878 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 -0.700 55.070 55.803 -0.055 0.000 0.763 252 Q CB 3.407 32.133 28.738 -0.021 0.000 1.283 252 Q HN 0.021 8.252 8.270 -0.066 0.000 0.445 253 D N 8.208 128.584 120.400 -0.040 0.000 2.454 253 D HA 0.068 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 0.998 55.012 54.000 0.023 0.000 0.972 253 D CB 0.898 41.761 40.800 0.105 0.000 1.070 253 D HN 0.228 8.563 8.370 -0.057 0.000 0.433 254 N N -0.256 118.462 118.700 0.030 0.000 2.370 254 N HA 0.017 4.771 4.740 0.023 0.000 0.265 254 N C 0.223 175.739 175.510 0.011 0.000 1.338 254 N CA 0.379 53.443 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 0.119 115.824 115.700 0.009 0.000 2.979 255 S HA 0.048 4.519 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 -1.028 62.175 63.200 0.004 0.000 1.167 255 S HN 0.220 8.537 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 4.764 4.640 -0.011 0.000 0.215 256 D C -1.613 174.673 176.300 -0.023 0.000 1.297 256 D CA 0.066 54.060 54.000 -0.011 0.000 0.892 256 D CB 3.140 43.937 40.800 -0.005 0.000 1.642 256 D HN -0.610 7.686 8.370 -0.005 0.071 0.560 257 I N 1.488 122.042 120.570 -0.027 0.000 2.396 257 I HA 0.446 4.764 4.170 -0.045 -0.176 0.292 257 I C 0.352 176.441 176.117 -0.046 0.000 0.999 257 I CA -0.501 60.776 61.300 -0.038 0.000 1.310 257 I CB 1.272 39.254 38.000 -0.030 0.000 1.404 257 I HN 0.345 8.542 8.210 -0.023 0.000 0.496 258 K N 5.846 126.209 120.400 -0.062 0.000 2.495 258 K HA 0.349 4.640 4.320 -0.048 0.000 0.268 258 K C -1.797 174.768 176.600 -0.057 0.000 1.008 258 K CA -1.359 54.893 56.287 -0.059 0.000 0.882 258 K CB 4.005 36.469 32.500 -0.061 0.000 1.443 258 K HN -0.022 8.182 8.250 -0.076 0.000 0.447 259 V N 1.449 121.339 119.914 -0.041 0.000 2.472 259 V HA 0.058 4.175 4.120 -0.005 0.000 0.290 259 V C -0.588 175.503 176.094 -0.006 0.000 1.037 259 V CA -1.008 61.282 62.300 -0.018 0.000 0.908 259 V CB 0.244 32.055 31.823 -0.021 0.000 0.985 259 V HN 0.198 8.365 8.190 -0.037 0.000 0.454 260 V N 6.898 126.822 119.914 0.017 0.000 2.623 260 V HA 0.415 4.560 4.120 0.042 0.000 0.304 260 V C -2.253 173.885 176.094 0.072 0.000 1.054 260 V CA -3.364 58.960 62.300 0.040 0.000 0.882 260 V CB 3.129 34.965 31.823 0.022 0.000 1.002 260 V HN 0.055 8.266 8.190 0.035 0.000 0.424 261 P HA 0.151 4.714 4.420 0.075 -0.098 0.265 261 P C 0.562 177.919 177.300 0.095 0.000 1.193 261 P CA -0.324 62.822 63.100 0.077 0.000 0.765 261 P CB 0.364 32.100 31.700 0.061 0.000 0.823 262 R N 5.385 125.939 120.500 0.089 0.000 2.159 262 R HA -0.369 4.032 4.340 0.102 0.000 0.237 262 R C 2.294 178.661 176.300 0.112 0.000 1.131 262 R CA 3.200 59.356 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 0.573 8.770 8.270 0.081 0.121 0.453 263 R N -3.102 117.456 120.500 0.097 0.000 2.285 263 R HA -0.122 4.281 4.340 0.106 0.000 0.213 263 R C 0.930 177.311 176.300 0.135 0.000 1.068 263 R CA 2.156 58.316 56.100 0.102 0.000 1.004 263 R CB -0.052 30.289 30.300 0.067 0.000 0.873 263 R HN 0.102 8.390 8.270 0.081 0.031 0.467 264 K N -3.096 117.392 120.400 0.147 0.000 2.537 264 K HA 0.154 4.536 4.320 0.103 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 0.719 33.265 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 -1.721 121.315 122.820 0.359 0.000 2.515 265 A HA 0.950 5.833 4.320 0.556 -0.229 0.296 265 A C -1.452 176.316 177.584 0.305 0.000 1.094 265 A CA -1.738 50.535 52.037 0.394 0.000 0.718 265 A CB 3.559 22.706 19.000 0.245 0.000 1.307 265 A HN -0.562 7.589 8.150 0.279 0.167 0.408 266 K N -0.226 120.320 120.400 0.242 0.000 2.507 266 K HA 0.408 4.781 4.320 0.089 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 3.497 35.940 32.500 -0.094 0.000 1.188 266 K HN -0.224 8.210 8.250 0.306 0.000 0.428 267 I N 4.009 124.631 120.570 0.086 0.000 2.322 267 I HA 0.135 4.389 4.170 0.141 0.000 0.292 267 I C -0.346 175.862 176.117 0.152 0.000 1.060 267 I CA -1.485 59.881 61.300 0.110 0.000 1.309 267 I CB -1.372 36.647 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 7.613 128.311 120.570 0.214 0.000 2.607 268 I HA 0.283 4.526 4.170 0.121 0.000 0.305 268 I C -0.797 175.455 176.117 0.224 0.000 0.995 268 I CA -2.517 58.891 61.300 0.179 0.000 1.148 268 I CB 2.021 40.127 38.000 0.178 0.000 1.323 268 I HN 0.785 9.142 8.210 0.244 0.000 0.461 269 R N 2.227 122.786 120.500 0.099 0.000 2.573 269 R HA 0.157 4.322 4.340 -0.291 0.000 0.272 269 R C -0.842 175.371 176.300 -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