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 2qsh_1_X DATA FIRST_RESID 256 DATA SEQUENCE GLTVEDLLSL RQVVSGNPEA LAPLLENISA RYPQLREHIM ANPEVFVSML DATA SEQUENCE LEAV 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 256 G HA2 0.000 nan 3.960 nan 0.000 0.244 256 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 256 G C 0.000 174.952 174.900 0.087 0.000 0.946 256 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 257 L N 1.193 122.428 121.223 0.020 0.000 2.416 257 L HA 0.749 5.090 4.340 0.000 0.000 0.263 257 L C 1.417 178.345 176.870 0.098 0.000 1.065 257 L CA -0.471 54.387 54.840 0.029 0.000 0.798 257 L CB 1.129 43.064 42.059 -0.207 0.000 1.267 257 L HN 0.312 nan 8.230 nan 0.000 0.467 258 T N -2.596 112.054 114.554 0.159 0.000 2.754 258 T HA 0.276 4.626 4.350 0.000 0.000 0.286 258 T C 1.188 175.917 174.700 0.048 0.000 0.997 258 T CA -0.666 61.499 62.100 0.109 0.000 0.982 258 T CB 0.653 69.602 68.868 0.136 0.000 1.027 258 T HN 0.221 nan 8.240 nan 0.000 0.529 259 V N 0.513 120.448 119.914 0.035 0.000 2.358 259 V HA -0.093 4.027 4.120 0.000 0.000 0.246 259 V C 2.811 178.915 176.094 0.015 0.000 1.047 259 V CA 2.065 64.374 62.300 0.016 0.000 1.035 259 V CB -1.105 30.726 31.823 0.013 0.000 0.658 259 V HN 1.035 nan 8.190 nan 0.000 0.452 260 E N 0.142 120.359 120.200 0.030 0.000 2.077 260 E HA -0.250 4.101 4.350 0.000 0.000 0.193 260 E C 1.874 178.491 176.600 0.030 0.000 0.989 260 E CA 1.568 57.986 56.400 0.030 0.000 0.800 260 E CB -0.041 29.683 29.700 0.039 0.000 0.746 260 E HN 0.611 nan 8.360 nan 0.000 0.452 261 D N 0.588 121.015 120.400 0.044 0.000 2.123 261 D HA -0.123 4.517 4.640 0.000 0.000 0.200 261 D C 2.162 178.452 176.300 -0.016 0.000 0.976 261 D CA 0.497 54.515 54.000 0.030 0.000 0.831 261 D CB -0.158 40.675 40.800 0.054 0.000 0.974 261 D HN 0.235 nan 8.370 nan 0.000 0.469 262 L N 0.857 122.060 121.223 -0.033 0.000 2.131 262 L HA -0.134 4.206 4.340 0.000 0.000 0.210 262 L C 2.454 179.297 176.870 -0.044 0.000 1.092 262 L CA 0.535 55.341 54.840 -0.058 0.000 0.759 262 L CB -0.060 41.963 42.059 -0.061 0.000 0.903 262 L HN 0.034 nan 8.230 nan 0.000 0.435 263 L N -1.453 119.756 121.223 -0.023 0.000 1.994 263 L HA -0.242 4.098 4.340 0.000 0.000 0.208 263 L C 2.606 179.468 176.870 -0.014 0.000 1.071 263 L CA 1.653 56.483 54.840 -0.018 0.000 0.745 263 L CB -0.180 41.874 42.059 -0.007 0.000 0.892 263 L HN 0.143 nan 8.230 nan 0.000 0.431 264 S N -0.119 115.578 115.700 -0.005 0.000 2.359 264 S HA -0.217 4.253 4.470 0.000 0.000 0.224 264 S C 1.879 176.478 174.600 -0.002 0.000 1.035 264 S CA 1.652 59.853 58.200 0.002 0.000 1.018 264 S CB -0.451 62.757 63.200 0.013 0.000 0.876 264 S HN 0.411 nan 8.310 nan 0.000 0.448 265 L N 0.957 122.175 121.223 -0.010 0.000 2.012 265 L HA -0.150 4.191 4.340 0.000 0.000 0.210 265 L C 2.751 179.606 176.870 -0.024 0.000 1.073 265 L CA 1.545 56.379 54.840 -0.009 0.000 0.748 265 L CB -0.344 41.701 42.059 -0.023 0.000 0.891 265 L HN 0.301 nan 8.230 nan 0.000 0.431 266 R N -0.619 119.856 120.500 -0.043 0.000 2.075 266 R HA -0.246 4.094 4.340 0.000 0.000 0.232 266 R C 2.291 178.575 176.300 -0.026 0.000 1.126 266 R CA 1.713 57.785 56.100 -0.047 0.000 0.963 266 R CB -0.091 30.176 30.300 -0.056 0.000 0.858 266 R HN 0.286 nan 8.270 nan 0.000 0.435 267 Q N 0.260 120.050 119.800 -0.018 0.000 2.084 267 Q HA -0.092 4.249 4.340 0.000 0.000 0.202 267 Q C 1.908 177.906 176.000 -0.004 0.000 0.978 267 Q CA 1.845 57.642 55.803 -0.010 0.000 0.844 267 Q CB -0.273 28.462 28.738 -0.006 0.000 0.898 267 Q HN 0.210 nan 8.270 nan 0.000 0.426 268 V N -0.556 119.358 119.914 0.000 0.000 2.261 268 V HA -0.231 3.889 4.120 0.000 0.000 0.246 268 V C 2.323 178.422 176.094 0.007 0.000 1.047 268 V CA 1.642 63.946 62.300 0.007 0.000 1.015 268 V CB -0.661 31.170 31.823 0.014 0.000 0.642 268 V HN 0.247 nan 8.190 nan 0.000 0.446 269 V N 0.960 120.878 119.914 0.006 0.000 2.332 269 V HA -0.265 3.855 4.120 0.000 0.000 0.248 269 V C 2.710 178.804 176.094 0.000 0.000 1.055 269 V CA 2.556 64.860 62.300 0.007 0.000 1.038 269 V CB -0.763 31.061 31.823 0.001 0.000 0.651 269 V HN 0.785 nan 8.190 nan 0.000 0.450 270 S N 0.017 115.713 115.700 -0.007 0.000 2.362 270 S HA 0.043 4.513 4.470 0.000 0.000 0.221 270 S C 1.752 176.350 174.600 -0.004 0.000 1.032 270 S CA 1.175 59.370 58.200 -0.008 0.000 0.973 270 S CB -0.049 63.143 63.200 -0.013 0.000 0.849 270 S HN 0.555 nan 8.310 nan 0.000 0.465 271 G N 0.199 108.998 108.800 -0.002 0.000 3.342 271 G HA2 0.325 4.285 3.960 0.000 0.000 0.252 271 G HA3 0.325 4.285 3.960 0.000 0.000 0.252 271 G C 0.190 175.091 174.900 0.002 0.000 1.011 271 G CA -0.480 44.619 45.100 -0.001 0.000 0.869 271 G HN 0.454 nan 8.290 nan 0.000 0.514 272 N N 0.950 119.652 118.700 0.003 0.000 2.646 272 N HA 0.152 4.892 4.740 0.000 0.000 0.296 272 N C -2.279 173.236 175.510 0.008 0.000 1.886 272 N CA -0.746 52.308 53.050 0.005 0.000 0.855 272 N CB 2.322 40.812 38.487 0.006 0.000 1.336 272 N HN 0.097 nan 8.380 nan 0.000 0.496 273 P HA -0.100 nan 4.420 nan 0.000 0.233 273 P C 1.258 178.565 177.300 0.012 0.000 1.167 273 P CA 0.924 64.031 63.100 0.012 0.000 0.770 273 P CB 0.333 32.040 31.700 0.011 0.000 0.837 274 E N 0.809 121.014 120.200 0.010 0.000 2.265 274 E HA -0.121 4.230 4.350 0.000 0.000 0.196 274 E C 1.386 177.992 176.600 0.010 0.000 0.996 274 E CA 1.234 57.639 56.400 0.009 0.000 0.832 274 E CB -0.961 28.743 29.700 0.007 0.000 0.756 274 E HN 0.206 nan 8.360 nan 0.000 0.491 275 A N 0.770 123.597 122.820 0.012 0.000 2.379 275 A HA 0.305 4.625 4.320 0.000 0.000 0.236 275 A C 2.006 179.600 177.584 0.017 0.000 1.272 275 A CA -0.340 51.705 52.037 0.013 0.000 0.886 275 A CB -0.415 18.592 19.000 0.013 0.000 0.962 275 A HN 0.163 nan 8.150 nan 0.000 0.504 276 L N -0.649 120.585 121.223 0.018 0.000 1.970 276 L HA -0.235 4.105 4.340 0.000 0.000 0.212 276 L C 3.112 179.995 176.870 0.022 0.000 1.071 276 L CA 1.463 56.317 54.840 0.023 0.000 0.751 276 L CB -0.563 41.511 42.059 0.024 0.000 0.889 276 L HN 0.461 nan 8.230 nan 0.000 0.432 277 A N 0.535 123.365 122.820 0.017 0.000 1.881 277 A HA -0.219 4.102 4.320 0.000 0.000 0.219 277 A C 0.006 177.600 177.584 0.018 0.000 1.215 277 A CA 2.603 54.650 52.037 0.015 0.000 0.648 277 A CB -2.157 16.851 19.000 0.012 0.000 0.832 277 A HN 0.376 nan 8.150 nan 0.000 0.455 278 P HA -0.081 nan 4.420 nan 0.000 0.218 278 P C 1.807 179.123 177.300 0.027 0.000 1.152 278 P CA 0.675 63.787 63.100 0.020 0.000 0.826 278 P CB -0.173 31.538 31.700 0.018 0.000 0.790 279 L N -0.219 121.020 121.223 0.028 0.000 2.017 279 L HA -0.111 4.229 4.340 0.000 0.000 0.208 279 L C 2.486 179.381 176.870 0.041 0.000 1.073 279 L CA 1.720 56.581 54.840 0.035 0.000 0.745 279 L CB -1.171 40.908 42.059 0.033 0.000 0.894 279 L HN -0.048 nan 8.230 nan 0.000 0.432 280 L N -0.660 120.584 121.223 0.036 0.000 2.093 280 L HA -0.192 4.148 4.340 0.000 0.000 0.208 280 L C 2.676 179.564 176.870 0.031 0.000 1.085 280 L CA 0.843 55.703 54.840 0.033 0.000 0.755 280 L CB -0.500 41.574 42.059 0.024 0.000 0.904 280 L HN 0.290 nan 8.230 nan 0.000 0.435 281 E N 0.339 120.556 120.200 0.028 0.000 2.038 281 E HA -0.257 4.093 4.350 0.000 0.000 0.195 281 E C 1.844 178.467 176.600 0.038 0.000 1.000 281 E CA 1.715 58.131 56.400 0.027 0.000 0.803 281 E CB -0.296 29.417 29.700 0.021 0.000 0.750 281 E HN 0.455 nan 8.360 nan 0.000 0.448 282 N N 1.067 119.794 118.700 0.045 0.000 2.058 282 N HA -0.149 4.591 4.740 0.000 0.000 0.191 282 N C 2.005 177.570 175.510 0.092 0.000 1.037 282 N CA 1.330 54.415 53.050 0.058 0.000 0.848 282 N CB -0.450 38.069 38.487 0.054 0.000 1.021 282 N HN 0.163 nan 8.380 nan 0.000 0.422 283 I N 0.145 120.779 120.570 0.105 0.000 2.179 283 I HA -0.269 3.901 4.170 0.000 0.000 0.242 283 I C 1.851 178.097 176.117 0.215 0.000 1.088 283 I CA 1.640 63.042 61.300 0.171 0.000 1.357 283 I CB -0.315 37.734 38.000 0.083 0.000 1.051 283 I HN 0.396 nan 8.210 nan 0.000 0.409 284 S N 0.876 116.646 115.700 0.117 0.000 2.428 284 S HA 0.011 4.481 4.470 0.000 0.000 0.230 284 S C 2.064 176.721 174.600 0.093 0.000 1.014 284 S CA 0.605 58.864 58.200 0.098 0.000 0.957 284 S CB -0.416 62.806 63.200 0.038 0.000 0.784 284 S HN 0.493 nan 8.310 nan 0.000 0.499 285 A N 1.800 124.666 122.820 0.077 0.000 2.014 285 A HA 0.164 4.484 4.320 0.000 0.000 0.218 285 A C 2.270 179.877 177.584 0.038 0.000 1.163 285 A CA 0.615 52.681 52.037 0.048 0.000 0.652 285 A CB -0.305 18.715 19.000 0.034 0.000 0.808 285 A HN 0.491 nan 8.150 nan 0.000 0.449 286 R N -2.372 118.170 120.500 0.071 0.000 2.312 286 R HA 0.155 4.495 4.340 0.000 0.000 0.205 286 R C -0.826 175.358 176.300 -0.193 0.000 0.904 286 R CA 0.223 56.298 56.100 -0.041 0.000 1.052 286 R CB 0.264 30.546 30.300 -0.031 0.000 1.014 286 R HN 0.546 nan 8.270 nan 0.000 0.503 287 Y N -0.400 119.905 120.300 0.009 0.000 2.584 287 Y HA 0.277 4.827 4.550 0.001 0.000 0.358 287 Y C -1.935 173.967 175.900 0.004 0.000 1.028 287 Y CA -2.308 55.797 58.100 0.009 0.000 1.148 287 Y CB 1.500 39.972 38.460 0.019 0.000 1.126 287 Y HN -0.054 nan 8.280 nan 0.000 0.658 288 P HA -0.208 nan 4.420 nan 0.000 0.217 288 P C 1.081 178.419 177.300 0.063 0.000 1.148 288 P CA 1.584 64.716 63.100 0.055 0.000 0.828 288 P CB 0.454 32.166 31.700 0.020 0.000 0.783 289 Q N -1.213 118.637 119.800 0.082 0.000 2.123 289 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 289 Q C 2.028 178.078 176.000 0.084 0.000 0.966 289 Q CA 0.739 56.586 55.803 0.072 0.000 0.845 289 Q CB -1.286 27.492 28.738 0.066 0.000 0.907 289 Q HN 0.155 nan 8.270 nan 0.000 0.439 290 L N 1.092 122.375 121.223 0.100 0.000 2.021 290 L HA -0.309 4.031 4.340 0.000 0.000 0.215 290 L C 2.291 179.180 176.870 0.031 0.000 1.074 290 L CA 2.184 57.068 54.840 0.073 0.000 0.760 290 L CB -0.524 41.557 42.059 0.038 0.000 0.889 290 L HN 0.166 nan 8.230 nan 0.000 0.433 291 R N -0.055 120.454 120.500 0.015 0.000 2.136 291 R HA -0.274 4.066 4.340 0.000 0.000 0.242 291 R C 2.204 178.504 176.300 -0.001 0.000 1.131 291 R CA 2.209 58.303 56.100 -0.010 0.000 0.937 291 R CB -0.910 29.391 30.300 0.001 0.000 0.863 291 R HN 0.442 nan 8.270 nan 0.000 0.435 292 E N -0.537 119.682 120.200 0.033 0.000 2.208 292 E HA -0.160 4.190 4.350 0.000 0.000 0.193 292 E C 1.732 178.371 176.600 0.065 0.000 0.988 292 E CA 1.348 57.771 56.400 0.038 0.000 0.828 292 E CB -0.373 29.354 29.700 0.045 0.000 0.763 292 E HN 0.628 nan 8.360 nan 0.000 0.478 293 H N -0.291 118.765 119.070 -0.023 0.000 2.307 293 H HA -0.058 4.498 4.556 0.000 0.000 0.303 293 H C 1.800 177.103 175.328 -0.043 0.000 1.073 293 H CA 1.410 57.449 56.048 -0.015 0.000 1.338 293 H CB 0.166 29.931 29.762 0.006 0.000 1.389 293 H HN 0.119 nan 8.280 nan 0.000 0.503 294 I N 0.811 121.291 120.570 -0.150 0.000 2.208 294 I HA -0.285 3.885 4.170 0.000 0.000 0.245 294 I C 2.661 178.675 176.117 -0.171 0.000 1.097 294 I CA 1.104 62.251 61.300 -0.255 0.000 1.363 294 I CB -0.805 37.020 38.000 -0.292 0.000 1.051 294 I HN 0.346 nan 8.210 nan 0.000 0.413 295 M N 0.400 119.935 119.600 -0.108 0.000 2.117 295 M HA -0.146 4.334 4.480 0.000 0.000 0.262 295 M C 2.145 178.405 176.300 -0.067 0.000 1.065 295 M CA 2.212 57.469 55.300 -0.073 0.000 1.114 295 M CB -0.257 32.316 32.600 -0.044 0.000 1.361 295 M HN 0.247 nan 8.290 nan 0.000 0.408 296 A N -1.172 121.606 122.820 -0.070 0.000 2.014 296 A HA 0.163 4.483 4.320 0.000 0.000 0.210 296 A C 0.561 178.096 177.584 -0.082 0.000 1.188 296 A CA 0.513 52.518 52.037 -0.054 0.000 0.731 296 A CB 0.107 19.095 19.000 -0.020 0.000 0.858 296 A HN 0.470 nan 8.150 nan 0.000 0.464 297 N N -0.130 118.469 118.700 -0.168 0.000 2.765 297 N HA 0.239 4.979 4.740 0.000 0.000 0.277 297 N C -2.578 172.783 175.510 -0.247 0.000 1.750 297 N CA -1.127 51.800 53.050 -0.205 0.000 0.827 297 N CB 1.112 39.454 38.487 -0.242 0.000 1.200 297 N HN 0.127 nan 8.380 nan 0.000 0.494 298 P HA -0.049 nan 4.420 nan 0.000 0.222 298 P C 0.796 178.107 177.300 0.018 0.000 1.153 298 P CA 1.125 64.185 63.100 -0.066 0.000 0.798 298 P CB 0.596 32.270 31.700 -0.043 0.000 0.796 299 E N -0.133 120.065 120.200 -0.003 0.000 2.106 299 E HA -0.107 4.244 4.350 0.000 0.000 0.192 299 E C 1.998 178.618 176.600 0.034 0.000 0.984 299 E CA 0.874 57.285 56.400 0.018 0.000 0.806 299 E CB -1.617 28.086 29.700 0.005 0.000 0.750 299 E HN 0.030 nan 8.360 nan 0.000 0.458 300 V N 0.933 120.865 119.914 0.029 0.000 2.287 300 V HA -0.267 3.853 4.120 0.000 0.000 0.248 300 V C 2.056 178.232 176.094 0.137 0.000 1.053 300 V CA 1.973 64.322 62.300 0.081 0.000 1.027 300 V CB -0.611 31.290 31.823 0.129 0.000 0.646 300 V HN 0.225 nan 8.190 nan 0.000 0.447 301 F N 0.506 120.453 119.950 -0.004 0.000 2.126 301 F HA -0.206 4.320 4.527 -0.000 0.000 0.299 301 F C 2.268 178.074 175.800 0.010 0.000 1.096 301 F CA 1.860 59.883 58.000 0.039 0.000 1.255 301 F CB -0.172 38.824 39.000 -0.007 0.000 0.997 301 F HN -0.068 nan 8.300 nan 0.000 0.479 302 V N 0.383 120.343 119.914 0.077 0.000 2.233 302 V HA -0.375 3.746 4.120 0.000 0.000 0.247 302 V C 2.591 178.632 176.094 -0.088 0.000 1.050 302 V CA 2.320 64.613 62.300 -0.013 0.000 1.010 302 V CB -1.231 30.614 31.823 0.038 0.000 0.637 302 V HN 0.579 nan 8.190 nan 0.000 0.444 303 S N -0.126 115.545 115.700 -0.049 0.000 2.382 303 S HA -0.314 4.156 4.470 0.000 0.000 0.228 303 S C 1.997 176.545 174.600 -0.086 0.000 1.027 303 S CA 2.012 60.182 58.200 -0.051 0.000 0.991 303 S CB -0.711 62.477 63.200 -0.020 0.000 0.823 303 S HN 0.562 nan 8.310 nan 0.000 0.469 304 M N 1.608 121.137 119.600 -0.119 0.000 2.163 304 M HA -0.135 4.345 4.480 0.000 0.000 0.258 304 M C 2.094 178.270 176.300 -0.207 0.000 1.071 304 M CA 1.893 57.095 55.300 -0.163 0.000 1.093 304 M CB -0.493 31.975 32.600 -0.219 0.000 1.285 304 M HN 0.346 nan 8.290 nan 0.000 0.420 305 L N 0.127 121.162 121.223 -0.312 0.000 2.127 305 L HA -0.235 4.106 4.340 0.000 0.000 0.211 305 L C 2.331 179.116 176.870 -0.142 0.000 1.089 305 L CA 1.096 55.781 54.840 -0.259 0.000 0.757 305 L CB -0.644 41.231 42.059 -0.307 0.000 0.899 305 L HN 0.481 nan 8.230 nan 0.000 0.434 306 L N -1.240 119.915 121.223 -0.113 0.000 2.395 306 L HA -0.061 4.279 4.340 0.000 0.000 0.218 306 L C 1.455 178.290 176.870 -0.058 0.000 1.130 306 L CA 0.053 54.852 54.840 -0.070 0.000 0.826 306 L CB -0.264 41.764 42.059 -0.052 0.000 0.941 306 L HN 0.205 nan 8.230 nan 0.000 0.451 307 E N 0.504 120.664 120.200 -0.067 0.000 3.570 307 E HA 0.206 4.556 4.350 0.000 0.000 0.298 307 E C 0.811 177.382 176.600 -0.048 0.000 1.489 307 E CA 0.419 56.787 56.400 -0.052 0.000 1.457 307 E CB -0.019 29.649 29.700 -0.053 0.000 1.247 307 E HN 0.114 nan 8.360 nan 0.000 0.778 308 A N -0.496 122.301 122.820 -0.039 0.000 2.022 308 A HA -0.120 4.200 4.320 0.000 0.000 0.259 308 A C -0.102 177.464 177.584 -0.030 0.000 1.281 308 A CA 0.822 52.839 52.037 -0.032 0.000 0.771 308 A CB -1.498 17.482 19.000 -0.033 0.000 1.107 308 A HN 0.139 nan 8.150 nan 0.000 0.331 309 V N 0.000 119.898 119.914 -0.027 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 309 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556