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 1x3w_1_B DATA FIRST_RESID 253 DATA SEQUENCE GSIGLTVEDL LSLRQVVSGN PEALAPLLEN ISARYPQLRE HIXANPEVFV DATA SEQUENCE SXLLEAV 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 253 G HA2 0.000 nan 3.960 nan 0.000 0.244 253 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 253 G C 0.000 174.876 174.900 -0.039 0.000 0.946 253 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 254 S N -1.014 114.668 115.700 -0.030 0.000 2.174 254 S HA -0.336 4.134 4.470 0.000 0.000 0.538 254 S C 1.987 176.545 174.600 -0.070 0.000 0.914 254 S CA 3.202 61.380 58.200 -0.037 0.000 3.388 254 S CB -0.767 62.418 63.200 -0.024 0.000 2.356 254 S HN 1.324 nan 8.310 nan 0.000 0.577 255 I N 0.202 120.729 120.570 -0.071 0.000 2.594 255 I HA 0.365 4.535 4.170 0.000 0.000 0.237 255 I C 1.450 177.510 176.117 -0.094 0.000 1.071 255 I CA 1.686 62.918 61.300 -0.114 0.000 1.427 255 I CB -0.549 37.388 38.000 -0.104 0.000 1.218 255 I HN 1.045 nan 8.210 nan 0.000 0.444 256 G N 1.711 110.490 108.800 -0.034 0.000 2.325 256 G HA2 -0.189 3.771 3.960 0.000 0.000 0.248 256 G HA3 -0.189 3.771 3.960 0.000 0.000 0.248 256 G C -0.354 174.626 174.900 0.133 0.000 1.108 256 G CA 0.186 45.300 45.100 0.024 0.000 0.881 256 G HN 0.388 nan 8.290 nan 0.000 0.494 257 L N 0.853 122.128 121.223 0.086 0.000 2.329 257 L HA 0.714 5.054 4.340 0.000 0.000 0.279 257 L C 1.177 178.133 176.870 0.144 0.000 1.014 257 L CA -0.548 54.376 54.840 0.139 0.000 0.814 257 L CB 1.818 43.840 42.059 -0.061 0.000 1.257 257 L HN 0.288 nan 8.230 nan 0.000 0.424 258 T N 2.759 117.461 114.554 0.246 0.000 2.793 258 T HA 0.029 4.379 4.350 0.000 0.000 0.289 258 T C 1.578 176.325 174.700 0.079 0.000 0.956 258 T CA -0.175 62.008 62.100 0.138 0.000 1.177 258 T CB 0.417 69.369 68.868 0.140 0.000 0.897 258 T HN 0.445 nan 8.240 nan 0.000 0.533 259 V N 4.589 124.532 119.914 0.047 0.000 2.265 259 V HA -0.254 3.866 4.120 0.000 0.000 0.259 259 V C 2.612 178.724 176.094 0.031 0.000 1.084 259 V CA 2.668 64.987 62.300 0.030 0.000 1.076 259 V CB -0.936 30.899 31.823 0.021 0.000 0.680 259 V HN 0.927 nan 8.190 nan 0.000 0.452 260 E N 0.014 120.236 120.200 0.036 0.000 2.031 260 E HA -0.189 4.161 4.350 0.000 0.000 0.193 260 E C 1.873 178.497 176.600 0.040 0.000 0.994 260 E CA 1.785 58.205 56.400 0.034 0.000 0.800 260 E CB -0.534 29.186 29.700 0.034 0.000 0.752 260 E HN 0.661 nan 8.360 nan 0.000 0.447 261 D N 0.179 120.615 120.400 0.060 0.000 2.081 261 D HA -0.177 4.463 4.640 0.000 0.000 0.194 261 D C 2.219 178.534 176.300 0.024 0.000 0.986 261 D CA 1.309 55.340 54.000 0.051 0.000 0.837 261 D CB -0.741 40.104 40.800 0.075 0.000 0.985 261 D HN 0.221 nan 8.370 nan 0.000 0.448 262 L N 0.269 121.502 121.223 0.017 0.000 2.085 262 L HA -0.278 4.062 4.340 0.000 0.000 0.218 262 L C 2.302 179.179 176.870 0.012 0.000 1.080 262 L CA 1.330 56.173 54.840 0.006 0.000 0.776 262 L CB -0.258 41.806 42.059 0.007 0.000 0.891 262 L HN 0.032 nan 8.230 nan 0.000 0.437 263 L N -0.705 120.528 121.223 0.016 0.000 1.932 263 L HA -0.269 4.071 4.340 0.000 0.000 0.217 263 L C 2.730 179.608 176.870 0.014 0.000 1.077 263 L CA 2.172 57.020 54.840 0.014 0.000 0.765 263 L CB -1.059 41.009 42.059 0.015 0.000 0.888 263 L HN 0.406 nan 8.230 nan 0.000 0.433 264 S N -0.763 114.947 115.700 0.017 0.000 2.425 264 S HA -0.305 4.165 4.470 0.000 0.000 0.256 264 S C 1.924 176.533 174.600 0.015 0.000 1.101 264 S CA 2.067 60.277 58.200 0.017 0.000 1.188 264 S CB -0.788 62.425 63.200 0.022 0.000 1.085 264 S HN 0.406 nan 8.310 nan 0.000 0.439 265 L N 2.684 123.916 121.223 0.015 0.000 1.957 265 L HA -0.227 4.113 4.340 0.000 0.000 0.228 265 L C 2.593 179.471 176.870 0.013 0.000 1.086 265 L CA 2.857 57.707 54.840 0.017 0.000 0.796 265 L CB -1.261 40.810 42.059 0.021 0.000 0.900 265 L HN 0.613 nan 8.230 nan 0.000 0.439 266 R N -0.201 120.307 120.500 0.013 0.000 2.377 266 R HA -0.179 4.161 4.340 0.000 0.000 0.207 266 R C 1.849 178.153 176.300 0.007 0.000 1.075 266 R CA 0.877 56.983 56.100 0.010 0.000 1.035 266 R CB -0.425 29.881 30.300 0.010 0.000 0.857 266 R HN 0.597 nan 8.270 nan 0.000 0.475 267 Q N 1.559 121.363 119.800 0.008 0.000 2.033 267 Q HA -0.097 4.243 4.340 0.000 0.000 0.196 267 Q C 2.190 178.193 176.000 0.004 0.000 0.970 267 Q CA 1.954 57.760 55.803 0.006 0.000 0.828 267 Q CB -0.198 28.544 28.738 0.007 0.000 0.895 267 Q HN 0.310 nan 8.270 nan 0.000 0.440 268 V N -0.170 119.746 119.914 0.004 0.000 2.307 268 V HA -0.151 3.969 4.120 0.000 0.000 0.245 268 V C 2.360 178.452 176.094 -0.003 0.000 1.045 268 V CA 1.877 64.177 62.300 0.001 0.000 1.024 268 V CB -0.801 31.022 31.823 0.001 0.000 0.651 268 V HN 0.159 nan 8.190 nan 0.000 0.449 269 V N 2.062 121.974 119.914 -0.004 0.000 2.313 269 V HA -0.290 3.830 4.120 0.000 0.000 0.253 269 V C 2.952 179.042 176.094 -0.006 0.000 1.070 269 V CA 2.982 65.277 62.300 -0.007 0.000 1.057 269 V CB -1.060 30.760 31.823 -0.005 0.000 0.653 269 V HN 0.919 nan 8.190 nan 0.000 0.450 270 S N -1.109 114.590 115.700 -0.003 0.000 2.503 270 S HA 0.188 4.658 4.470 0.000 0.000 0.217 270 S C 1.523 176.122 174.600 -0.002 0.000 0.999 270 S CA 0.744 58.943 58.200 -0.002 0.000 0.914 270 S CB 0.777 63.977 63.200 -0.000 0.000 0.782 270 S HN 0.599 nan 8.310 nan 0.000 0.520 271 G N 0.228 109.027 108.800 -0.002 0.000 3.314 271 G HA2 0.261 4.221 3.960 0.000 0.000 0.230 271 G HA3 0.261 4.221 3.960 0.000 0.000 0.230 271 G C 0.101 174.999 174.900 -0.002 0.000 1.058 271 G CA -0.330 44.769 45.100 -0.001 0.000 0.926 271 G HN 0.376 nan 8.290 nan 0.000 0.564 272 N N 0.404 119.102 118.700 -0.003 0.000 2.639 272 N HA 0.201 4.941 4.740 0.000 0.000 0.265 272 N C -2.385 173.121 175.510 -0.007 0.000 1.689 272 N CA -0.731 52.317 53.050 -0.004 0.000 0.813 272 N CB 1.638 40.124 38.487 -0.002 0.000 1.353 272 N HN -0.134 nan 8.380 nan 0.000 0.510 273 P HA -0.064 nan 4.420 nan 0.000 0.221 273 P C 0.510 177.801 177.300 -0.015 0.000 1.145 273 P CA 1.167 64.259 63.100 -0.014 0.000 0.795 273 P CB 0.402 32.093 31.700 -0.015 0.000 0.775 274 E N -0.594 119.599 120.200 -0.011 0.000 2.472 274 E HA 0.013 4.363 4.350 0.000 0.000 0.200 274 E C 1.439 178.033 176.600 -0.010 0.000 1.046 274 E CA 0.905 57.299 56.400 -0.011 0.000 0.871 274 E CB -0.675 29.021 29.700 -0.008 0.000 0.806 274 E HN 0.227 nan 8.360 nan 0.000 0.533 275 A N -0.031 122.783 122.820 -0.009 0.000 2.603 275 A HA 0.303 4.623 4.320 0.000 0.000 0.277 275 A C 1.345 178.923 177.584 -0.009 0.000 1.158 275 A CA -0.419 51.614 52.037 -0.007 0.000 0.962 275 A CB -0.260 18.739 19.000 -0.002 0.000 1.189 275 A HN 0.263 nan 8.150 nan 0.000 0.552 276 L N -0.616 120.597 121.223 -0.016 0.000 2.131 276 L HA -0.116 4.224 4.340 0.000 0.000 0.210 276 L C 2.532 179.386 176.870 -0.027 0.000 1.092 276 L CA 1.696 56.523 54.840 -0.023 0.000 0.759 276 L CB -0.125 41.912 42.059 -0.036 0.000 0.903 276 L HN 0.440 nan 8.230 nan 0.000 0.435 277 A N 0.813 123.615 122.820 -0.029 0.000 1.841 277 A HA -0.061 4.259 4.320 0.000 0.000 0.214 277 A C -0.133 177.445 177.584 -0.009 0.000 1.195 277 A CA 1.464 53.483 52.037 -0.030 0.000 0.611 277 A CB -1.953 17.029 19.000 -0.030 0.000 0.835 277 A HN 0.415 nan 8.150 nan 0.000 0.443 278 P HA -0.143 nan 4.420 nan 0.000 0.218 278 P C 1.857 179.167 177.300 0.017 0.000 1.149 278 P CA 0.872 63.977 63.100 0.008 0.000 0.817 278 P CB -0.182 31.522 31.700 0.007 0.000 0.785 279 L N -0.452 120.779 121.223 0.014 0.000 1.955 279 L HA -0.167 4.173 4.340 0.000 0.000 0.213 279 L C 2.437 179.328 176.870 0.034 0.000 1.072 279 L CA 1.671 56.525 54.840 0.023 0.000 0.755 279 L CB -1.139 40.931 42.059 0.018 0.000 0.888 279 L HN -0.106 nan 8.230 nan 0.000 0.432 280 L N 0.623 121.864 121.223 0.029 0.000 2.270 280 L HA -0.274 4.066 4.340 0.000 0.000 0.217 280 L C 2.358 179.279 176.870 0.086 0.000 1.107 280 L CA 2.018 56.894 54.840 0.060 0.000 0.772 280 L CB -0.546 41.498 42.059 -0.025 0.000 0.902 280 L HN 0.494 nan 8.230 nan 0.000 0.439 281 E N -0.591 119.640 120.200 0.051 0.000 2.004 281 E HA -0.254 4.096 4.350 0.000 0.000 0.194 281 E C 2.003 178.642 176.600 0.064 0.000 0.981 281 E CA 0.911 57.345 56.400 0.056 0.000 0.842 281 E CB -0.520 29.201 29.700 0.035 0.000 0.796 281 E HN 0.535 nan 8.360 nan 0.000 0.477 282 N N 1.634 120.366 118.700 0.053 0.000 2.182 282 N HA -0.269 4.471 4.740 0.000 0.000 0.192 282 N C 1.978 177.536 175.510 0.080 0.000 1.007 282 N CA 1.713 54.800 53.050 0.060 0.000 0.873 282 N CB -0.616 37.901 38.487 0.050 0.000 0.998 282 N HN 0.527 nan 8.380 nan 0.000 0.436 283 I N -0.051 120.556 120.570 0.062 0.000 2.850 283 I HA -0.168 4.002 4.170 0.000 0.000 0.266 283 I C 2.057 178.173 176.117 -0.002 0.000 1.257 283 I CA 0.915 62.227 61.300 0.021 0.000 1.465 283 I CB -0.133 37.839 38.000 -0.046 0.000 1.091 283 I HN 0.227 nan 8.210 nan 0.000 0.467 284 S N 0.012 115.751 115.700 0.065 0.000 2.502 284 S HA 0.154 4.624 4.470 0.000 0.000 0.228 284 S C 2.201 176.869 174.600 0.114 0.000 1.061 284 S CA 0.514 58.762 58.200 0.081 0.000 0.935 284 S CB -0.044 63.217 63.200 0.102 0.000 0.809 284 S HN 0.512 nan 8.310 nan 0.000 0.510 285 A N 1.501 124.379 122.820 0.097 0.000 2.104 285 A HA -0.134 4.186 4.320 0.000 0.000 0.223 285 A C 2.167 179.812 177.584 0.101 0.000 1.164 285 A CA 1.697 53.784 52.037 0.084 0.000 0.659 285 A CB -0.519 18.521 19.000 0.067 0.000 0.808 285 A HN 0.574 nan 8.150 nan 0.000 0.465 286 R N -3.032 117.569 120.500 0.168 0.000 2.307 286 R HA 0.138 4.478 4.340 0.000 0.000 0.200 286 R C -0.660 175.752 176.300 0.188 0.000 0.893 286 R CA 0.079 56.285 56.100 0.178 0.000 1.042 286 R CB 0.470 30.913 30.300 0.238 0.000 1.059 286 R HN 0.474 nan 8.270 nan 0.000 0.530 287 Y N 0.639 120.930 120.300 -0.015 0.000 2.915 287 Y HA 0.318 4.868 4.550 -0.000 0.000 0.350 287 Y C -1.879 174.009 175.900 -0.021 0.000 1.061 287 Y CA -3.314 54.767 58.100 -0.032 0.000 1.179 287 Y CB 1.058 39.478 38.460 -0.067 0.000 1.180 287 Y HN -0.017 nan 8.280 nan 0.000 0.605 288 P HA -0.352 nan 4.420 nan 0.000 0.221 288 P C 1.195 178.551 177.300 0.094 0.000 1.107 288 P CA 2.253 65.398 63.100 0.074 0.000 0.986 288 P CB 0.317 32.039 31.700 0.037 0.000 0.774 289 Q N -1.535 118.317 119.800 0.086 0.000 2.325 289 Q HA -0.160 4.180 4.340 0.000 0.000 0.211 289 Q C 1.930 178.004 176.000 0.124 0.000 0.988 289 Q CA 1.446 57.313 55.803 0.106 0.000 0.887 289 Q CB -1.333 27.434 28.738 0.048 0.000 0.915 289 Q HN 0.276 nan 8.270 nan 0.000 0.440 290 L N -0.567 120.701 121.223 0.075 0.000 2.221 290 L HA 0.158 4.498 4.340 0.000 0.000 0.202 290 L C 2.348 179.261 176.870 0.072 0.000 1.074 290 L CA 1.016 55.848 54.840 -0.013 0.000 0.795 290 L CB -0.524 41.431 42.059 -0.173 0.000 0.960 290 L HN 0.119 nan 8.230 nan 0.000 0.458 291 R N 0.133 120.687 120.500 0.090 0.000 2.165 291 R HA -0.241 4.099 4.340 0.000 0.000 0.254 291 R C 2.025 178.391 176.300 0.110 0.000 1.153 291 R CA 1.856 58.014 56.100 0.097 0.000 0.971 291 R CB -0.113 30.237 30.300 0.083 0.000 0.878 291 R HN 0.328 nan 8.270 nan 0.000 0.449 292 E N 0.016 120.299 120.200 0.140 0.000 2.013 292 E HA -0.226 4.124 4.350 0.000 0.000 0.202 292 E C 2.048 178.692 176.600 0.074 0.000 1.018 292 E CA 1.990 58.453 56.400 0.104 0.000 0.834 292 E CB -0.742 29.034 29.700 0.126 0.000 0.770 292 E HN 0.654 nan 8.360 nan 0.000 0.459 293 H N 0.217 119.291 119.070 0.007 0.000 2.524 293 H HA 0.122 4.678 4.556 0.000 0.000 0.282 293 H C 1.158 176.523 175.328 0.062 0.000 1.016 293 H CA 0.175 56.232 56.048 0.015 0.000 1.270 293 H CB -0.342 29.407 29.762 -0.021 0.000 1.394 293 H HN 0.108 nan 8.280 nan 0.000 0.568 297 N N 1.375 120.101 118.700 0.045 0.000 2.626 297 N HA 0.339 5.079 4.740 0.000 0.000 0.242 297 N C -2.102 173.481 175.510 0.121 0.000 1.005 297 N CA -1.792 51.300 53.050 0.070 0.000 0.905 297 N CB 1.889 40.415 38.487 0.065 0.000 1.128 297 N HN 0.118 nan 8.380 nan 0.000 0.512 298 P HA -0.208 nan 4.420 nan 0.000 0.214 298 P C 0.995 178.350 177.300 0.091 0.000 1.163 298 P CA 1.268 64.422 63.100 0.091 0.000 0.889 298 P CB 0.480 32.193 31.700 0.023 0.000 0.790 299 E N -0.126 120.109 120.200 0.057 0.000 2.072 299 E HA -0.202 4.148 4.350 0.000 0.000 0.218 299 E C 2.041 178.701 176.600 0.100 0.000 1.051 299 E CA 1.581 58.012 56.400 0.053 0.000 0.880 299 E CB -1.328 28.396 29.700 0.040 0.000 0.783 299 E HN -0.112 nan 8.360 nan 0.000 0.473 300 V N 0.606 120.588 119.914 0.114 0.000 2.867 300 V HA -0.176 3.944 4.120 0.000 0.000 0.260 300 V C 1.806 178.008 176.094 0.180 0.000 1.099 300 V CA 1.701 64.074 62.300 0.122 0.000 1.122 300 V CB -0.574 31.309 31.823 0.101 0.000 0.708 300 V HN 0.419 nan 8.190 nan 0.000 0.490 301 F N -0.072 119.894 119.950 0.026 0.000 2.010 301 F HA -0.265 4.262 4.527 -0.000 0.000 0.296 301 F C 2.276 178.068 175.800 -0.013 0.000 1.146 301 F CA 2.536 60.538 58.000 0.003 0.000 1.181 301 F CB -0.309 38.693 39.000 0.002 0.000 0.965 301 F HN 0.028 nan 8.300 nan 0.000 0.480 302 V N 0.942 121.080 119.914 0.373 0.000 2.236 302 V HA -0.389 3.731 4.120 0.000 0.000 0.255 302 V C 1.491 177.674 176.094 0.149 0.000 1.068 302 V CA 1.591 63.988 62.300 0.162 0.000 1.044 302 V CB -1.285 30.545 31.823 0.011 0.000 0.653 302 V HN 0.480 nan 8.190 nan 0.000 0.448 306 L N 0.628 121.873 121.223 0.037 0.000 2.012 306 L HA -0.090 4.250 4.340 0.000 0.000 0.210 306 L C 2.277 179.157 176.870 0.017 0.000 1.073 306 L CA 2.051 56.904 54.840 0.021 0.000 0.748 306 L CB -1.358 40.711 42.059 0.017 0.000 0.891 306 L HN 0.446 nan 8.230 nan 0.000 0.431 307 E N 1.177 121.389 120.200 0.019 0.000 2.332 307 E HA -0.319 4.031 4.350 0.000 0.000 0.243 307 E C 1.130 177.736 176.600 0.010 0.000 1.088 307 E CA 2.104 58.513 56.400 0.014 0.000 1.048 307 E CB -0.358 29.351 29.700 0.015 0.000 0.911 307 E HN 0.531 nan 8.360 nan 0.000 0.487 308 A N 1.821 124.647 122.820 0.009 0.000 2.922 308 A HA 0.426 4.746 4.320 0.000 0.000 0.298 308 A C -0.141 177.448 177.584 0.008 0.000 1.588 308 A CA -0.060 51.981 52.037 0.006 0.000 1.288 308 A CB 0.315 19.317 19.000 0.003 0.000 1.130 308 A HN 0.075 nan 8.150 nan 0.000 0.557 309 V N 0.000 119.918 119.914 0.007 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 62.304 62.300 0.007 0.000 1.235 309 V CB 0.000 31.827 31.823 0.007 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556