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 1lx8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYLTLQEWNA RQRRPRSLET VRRWVRESRI FPPPVKDGRE YLFHESAVKV DATA SEQUENCE DLNRP 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 1 M HA 0.000 4.401 4.480 -0.132 0.000 0.227 1 M C 0.000 176.255 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 Y N -1.553 118.718 120.300 -0.048 0.000 2.677 2 Y HA 0.173 4.642 4.550 -0.136 0.000 0.428 2 Y C -1.298 174.611 175.900 0.016 0.000 1.390 2 Y CA -1.826 56.220 58.100 -0.089 0.000 1.815 2 Y CB 0.203 38.564 38.460 -0.165 0.000 1.738 2 Y HN -0.829 7.362 8.280 -0.148 0.000 0.662 3 L N -0.368 121.020 121.223 0.274 0.000 2.422 3 L HA 0.347 4.675 4.340 -0.020 0.000 0.264 3 L C -0.700 176.412 176.870 0.403 0.000 0.984 3 L CA -0.639 54.316 54.840 0.192 0.000 0.819 3 L CB 3.618 45.812 42.059 0.225 0.000 1.330 3 L HN -0.059 8.521 8.230 0.583 0.000 0.410 4 T N -2.682 112.031 114.554 0.265 0.000 2.816 4 T HA 0.040 4.656 4.350 0.443 0.000 0.282 4 T C 0.648 175.518 174.700 0.284 0.000 0.993 4 T CA -1.121 61.171 62.100 0.320 0.000 0.994 4 T CB 1.706 70.695 68.868 0.201 0.000 1.025 4 T HN -0.205 8.114 8.240 0.133 0.000 0.529 5 L N 2.735 124.109 121.223 0.252 0.000 1.978 5 L HA -0.497 3.461 4.340 -0.636 0.000 0.218 5 L C 1.454 178.329 176.870 0.009 0.000 1.075 5 L CA 4.351 59.131 54.840 -0.100 0.000 0.767 5 L CB -0.111 41.925 42.059 -0.039 0.000 0.890 5 L HN 0.629 9.074 8.230 0.359 0.000 0.434 6 Q N -2.739 117.091 119.800 0.050 0.000 1.978 6 Q HA -0.497 3.940 4.340 0.012 -0.090 0.211 6 Q C 2.768 178.799 176.000 0.052 0.000 1.013 6 Q CA 3.186 59.012 55.803 0.038 0.000 0.869 6 Q CB -0.731 28.032 28.738 0.040 0.000 0.953 6 Q HN 0.068 8.383 8.270 0.075 0.000 0.415 7 E N -1.629 118.616 120.200 0.075 0.000 2.110 7 E HA -0.323 4.042 4.350 0.025 0.000 0.193 7 E C 1.994 178.646 176.600 0.086 0.000 0.988 7 E CA 2.112 58.548 56.400 0.061 0.000 0.804 7 E CB -0.480 29.255 29.700 0.058 0.000 0.745 7 E HN -0.629 7.782 8.360 0.084 0.000 0.458 8 W N 0.678 121.950 121.300 -0.047 0.000 2.308 8 W HA -0.380 4.285 4.660 0.009 0.000 0.301 8 W C 1.781 178.252 176.519 -0.079 0.000 1.220 8 W CA 4.064 61.374 57.345 -0.058 0.000 1.240 8 W CB 0.103 29.466 29.460 -0.162 0.000 1.142 8 W HN 0.619 8.851 8.180 0.283 0.117 0.521 9 N N -3.286 115.415 118.700 0.002 0.000 2.395 9 N HA -0.169 4.390 4.740 -0.303 0.000 0.175 9 N C 1.726 177.168 175.510 -0.113 0.000 1.029 9 N CA 1.892 54.872 53.050 -0.117 0.000 0.897 9 N CB 0.012 38.499 38.487 0.000 0.000 0.991 9 N HN -0.293 8.140 8.380 0.111 0.014 0.441 10 A N 0.821 123.602 122.820 -0.065 0.000 2.186 10 A HA -0.229 4.065 4.320 -0.042 0.000 0.219 10 A C 0.738 178.274 177.584 -0.081 0.000 1.159 10 A CA 2.063 54.068 52.037 -0.053 0.000 0.680 10 A CB -0.619 18.365 19.000 -0.027 0.000 0.787 10 A HN -0.578 7.442 8.150 -0.029 0.112 0.467 11 R N -3.878 116.540 120.500 -0.138 0.000 2.173 11 R HA -0.046 4.234 4.340 -0.100 0.000 0.208 11 R C 0.333 176.542 176.300 -0.152 0.000 1.035 11 R CA 0.424 56.435 56.100 -0.147 0.000 1.004 11 R CB 0.423 30.602 30.300 -0.203 0.000 0.917 11 R HN -0.727 7.355 8.270 -0.181 0.079 0.462 12 Q N -0.879 118.812 119.800 -0.182 0.000 2.332 12 Q HA -0.051 4.204 4.340 -0.141 0.000 0.263 12 Q C 0.292 176.248 176.000 -0.074 0.000 0.979 12 Q CA -0.292 55.429 55.803 -0.137 0.000 0.885 12 Q CB 0.300 28.959 28.738 -0.131 0.000 1.218 12 Q HN -0.423 7.599 8.270 -0.220 0.116 0.405 13 R N 0.057 120.522 120.500 -0.058 0.000 2.323 13 R HA -0.079 4.241 4.340 -0.035 0.000 0.198 13 R C 0.340 176.628 176.300 -0.020 0.000 0.988 13 R CA 0.927 57.005 56.100 -0.036 0.000 1.041 13 R CB 0.004 30.284 30.300 -0.034 0.000 0.926 13 R HN 0.205 8.436 8.270 -0.066 0.000 0.476 14 R N -0.748 119.745 120.500 -0.012 0.000 2.684 14 R HA 0.355 4.705 4.340 0.016 0.000 0.252 14 R C -2.230 174.107 176.300 0.062 0.000 1.628 14 R CA -1.946 54.163 56.100 0.015 0.000 1.622 14 R CB 0.744 31.047 30.300 0.005 0.000 1.418 14 R HN -0.201 7.977 8.270 -0.024 0.077 0.697 15 P HA 0.312 4.885 4.420 0.255 0.000 0.312 15 P C -1.130 176.258 177.300 0.147 0.000 1.308 15 P CA -0.538 62.646 63.100 0.140 0.000 0.743 15 P CB 0.994 32.725 31.700 0.052 0.000 1.364 16 R N -3.959 116.603 120.500 0.104 0.000 3.142 16 R HA 0.250 4.621 4.340 0.051 0.000 0.260 16 R C -0.789 175.475 176.300 -0.061 0.000 1.129 16 R CA -0.918 55.209 56.100 0.045 0.000 0.976 16 R CB 2.002 32.376 30.300 0.124 0.000 1.396 16 R HN 0.180 8.487 8.270 0.061 0.000 0.434 17 S N 0.779 116.431 115.700 -0.079 0.000 2.587 17 S HA -0.022 4.406 4.470 -0.071 0.000 0.260 17 S C 1.289 175.778 174.600 -0.185 0.000 1.353 17 S CA 0.179 58.317 58.200 -0.102 0.000 0.995 17 S CB 0.582 63.734 63.200 -0.079 0.000 0.912 17 S HN 0.257 8.540 8.310 -0.046 0.000 0.568 18 L N 3.234 124.370 121.223 -0.144 0.000 2.007 18 L HA -0.228 3.986 4.340 -0.210 0.000 0.205 18 L C 1.762 178.508 176.870 -0.207 0.000 1.073 18 L CA 3.458 58.197 54.840 -0.169 0.000 0.744 18 L CB -0.437 41.569 42.059 -0.088 0.000 0.898 18 L HN 0.380 8.551 8.230 -0.098 0.000 0.435 19 E N -1.704 118.410 120.200 -0.143 0.000 2.219 19 E HA -0.311 3.968 4.350 -0.117 0.000 0.198 19 E C 2.397 178.871 176.600 -0.210 0.000 0.998 19 E CA 3.013 59.333 56.400 -0.134 0.000 0.818 19 E CB -0.666 28.988 29.700 -0.076 0.000 0.741 19 E HN 0.365 8.663 8.360 -0.104 0.000 0.477 20 T N 0.837 115.224 114.554 -0.278 0.000 2.777 20 T HA -0.292 3.922 4.350 -0.225 0.000 0.266 20 T C 1.565 175.731 174.700 -0.891 0.000 1.040 20 T CA 4.184 66.049 62.100 -0.390 0.000 1.141 20 T CB -0.353 68.337 68.868 -0.297 0.000 0.868 20 T HN -0.151 7.806 8.240 -0.240 0.138 0.444 21 V N 1.935 121.249 119.914 -1.001 0.000 2.427 21 V HA -0.544 2.201 4.120 -2.290 0.000 0.248 21 V C 1.136 176.949 176.094 -0.467 0.000 1.051 21 V CA 4.092 65.707 62.300 -1.143 0.000 1.048 21 V CB -0.319 31.128 31.823 -0.627 0.000 0.666 21 V HN -0.131 7.533 8.190 -0.697 0.108 0.456 22 R N -1.801 118.514 120.500 -0.309 0.000 2.117 22 R HA -0.389 3.855 4.340 -0.160 0.000 0.243 22 R C 2.299 178.546 176.300 -0.089 0.000 1.143 22 R CA 3.957 59.957 56.100 -0.168 0.000 0.968 22 R CB -0.608 29.609 30.300 -0.138 0.000 0.863 22 R HN -0.286 7.691 8.270 -0.325 0.098 0.444 23 R N -0.881 119.562 120.500 -0.096 0.000 2.075 23 R HA -0.317 4.053 4.340 0.049 0.000 0.232 23 R C 2.396 178.838 176.300 0.237 0.000 1.126 23 R CA 3.080 59.217 56.100 0.061 0.000 0.963 23 R CB -0.433 29.925 30.300 0.096 0.000 0.858 23 R HN -0.657 7.371 8.270 -0.212 0.115 0.435 24 W N -1.459 119.866 121.300 0.041 0.000 2.317 24 W HA -0.143 4.553 4.660 0.060 0.000 0.318 24 W C 2.689 179.243 176.519 0.057 0.000 1.227 24 W CA 1.066 58.450 57.345 0.065 0.000 1.269 24 W CB -1.285 28.239 29.460 0.106 0.000 1.155 24 W HN -0.548 7.536 8.180 -0.014 0.088 0.484 25 V N -0.528 119.543 119.914 0.261 0.000 2.332 25 V HA -0.494 3.715 4.120 0.148 0.000 0.248 25 V C 2.845 178.986 176.094 0.079 0.000 1.055 25 V CA 4.238 66.608 62.300 0.118 0.000 1.038 25 V CB -0.716 31.094 31.823 -0.021 0.000 0.651 25 V HN -0.030 8.295 8.190 0.225 0.000 0.450 26 R N 0.122 120.662 120.500 0.068 0.000 2.091 26 R HA -0.321 4.036 4.340 0.027 0.000 0.238 26 R C 1.928 178.274 176.300 0.077 0.000 1.136 26 R CA 3.179 59.310 56.100 0.052 0.000 0.959 26 R CB -0.238 30.089 30.300 0.045 0.000 0.856 26 R HN -0.382 7.843 8.270 0.069 0.086 0.437 27 E N -3.751 116.516 120.200 0.111 0.000 2.511 27 E HA 0.001 4.396 4.350 0.075 0.000 0.196 27 E C -1.130 175.530 176.600 0.099 0.000 1.066 27 E CA 0.051 56.509 56.400 0.098 0.000 0.871 27 E CB -0.294 29.470 29.700 0.108 0.000 0.863 27 E HN -0.468 7.892 8.360 0.148 0.089 0.520 28 S N -2.902 112.869 115.700 0.118 0.000 3.682 28 S HA -0.372 4.248 4.470 0.162 -0.053 0.354 28 S C 0.015 174.708 174.600 0.155 0.000 1.034 28 S CA 0.879 59.166 58.200 0.144 0.000 1.084 28 S CB -1.001 62.273 63.200 0.123 0.000 0.903 28 S HN 0.094 8.227 8.310 0.116 0.247 0.470 29 R N -2.762 117.838 120.500 0.167 0.000 2.173 29 R HA -0.078 4.313 4.340 0.085 0.000 0.208 29 R C -0.515 175.910 176.300 0.208 0.000 1.035 29 R CA 1.750 57.931 56.100 0.134 0.000 1.004 29 R CB 1.153 31.496 30.300 0.071 0.000 0.917 29 R HN -0.121 8.264 8.270 0.193 0.000 0.462 30 I N -3.145 117.597 120.570 0.287 0.000 2.783 30 I HA 0.511 5.120 4.170 0.387 -0.206 0.312 30 I C -1.093 175.244 176.117 0.367 0.000 0.988 30 I CA -0.933 60.581 61.300 0.357 0.000 1.182 30 I CB 2.670 40.903 38.000 0.389 0.000 1.368 30 I HN -0.737 7.636 8.210 0.272 0.000 0.511 31 F N 1.428 121.473 119.950 0.158 0.000 2.669 31 F HA 0.263 4.888 4.527 0.039 -0.075 0.315 31 F C -2.869 172.995 175.800 0.106 0.000 1.109 31 F CA -1.636 56.415 58.000 0.086 0.000 1.028 31 F CB 4.109 43.151 39.000 0.069 0.000 1.287 31 F HN -0.379 8.166 8.300 0.408 0.000 0.452 32 P HA 0.334 3.192 4.420 -2.604 0.000 0.279 32 P C -2.301 174.624 177.300 -0.624 0.000 1.239 32 P CA -1.521 60.965 63.100 -1.025 0.000 0.789 32 P CB -0.636 30.673 31.700 -0.652 0.000 0.933 33 P HA -0.048 4.159 4.420 -0.356 0.000 0.269 33 P C -1.287 175.725 177.300 -0.481 0.000 1.200 33 P CA -0.579 62.265 63.100 -0.426 0.000 0.779 33 P CB -0.939 30.568 31.700 -0.321 0.000 0.841 34 P HA -0.001 4.069 4.420 -0.740 -0.094 0.274 34 P C -1.007 176.106 177.300 -0.311 0.000 1.256 34 P CA -1.353 61.335 63.100 -0.688 0.000 0.795 34 P CB 0.901 31.923 31.700 -1.130 0.000 1.038 35 V N 0.958 120.722 119.914 -0.251 0.000 2.405 35 V HA -0.066 3.958 4.120 -0.160 0.000 0.264 35 V C -0.196 175.834 176.094 -0.107 0.000 1.048 35 V CA -0.423 61.779 62.300 -0.165 0.000 0.966 35 V CB -0.004 31.706 31.823 -0.187 0.000 1.015 35 V HN -0.199 7.803 8.190 -0.315 0.000 0.477 36 K N 8.882 129.236 120.400 -0.076 0.000 2.199 36 K HA 0.008 4.188 4.320 -0.466 -0.139 0.226 36 K C -0.282 176.170 176.600 -0.246 0.000 1.237 36 K CA -0.914 55.261 56.287 -0.186 0.000 1.170 36 K CB -1.902 30.588 32.500 -0.016 0.000 1.418 36 K HN 0.462 8.674 8.250 -0.062 0.000 0.255 37 D N 4.091 124.322 120.400 -0.282 0.000 2.662 37 D HA -0.204 4.348 4.640 -0.147 0.000 0.228 37 D C 1.202 177.382 176.300 -0.199 0.000 1.090 37 D CA 0.616 54.499 54.000 -0.195 0.000 1.118 37 D CB -2.362 38.344 40.800 -0.157 0.000 1.129 37 D HN 0.188 8.320 8.370 -0.328 0.040 0.472 38 G N 3.242 111.936 108.800 -0.177 0.000 3.246 38 G HA2 -0.460 3.434 3.960 -0.110 0.000 0.227 38 G HA3 -0.460 3.432 3.960 -0.114 0.000 0.227 38 G C -0.137 174.652 174.900 -0.184 0.000 1.291 38 G CA 1.839 46.854 45.100 -0.141 0.000 0.900 38 G HN 0.843 8.980 8.290 -0.161 0.057 0.538 39 R N -0.966 119.386 120.500 -0.247 0.000 2.729 39 R HA 0.155 4.343 4.340 -0.254 0.000 0.215 39 R C -0.566 175.477 176.300 -0.429 0.000 0.970 39 R CA -0.409 55.531 56.100 -0.267 0.000 1.196 39 R CB 1.885 32.104 30.300 -0.135 0.000 1.670 39 R HN 0.292 8.318 8.270 -0.240 0.100 0.575 40 E N 0.491 120.450 120.200 -0.401 0.000 2.359 40 E HA 0.114 4.325 4.350 -0.232 0.000 0.255 40 E C -1.647 174.555 176.600 -0.664 0.000 1.191 40 E CA -0.811 55.378 56.400 -0.351 0.000 0.952 40 E CB 1.249 30.866 29.700 -0.139 0.000 1.152 40 E HN -0.739 7.438 8.360 -0.306 0.000 0.496 41 Y N -3.630 116.662 120.300 -0.012 0.000 2.317 41 Y HA 0.243 4.930 4.550 -0.169 -0.238 0.325 41 Y C -0.686 175.175 175.900 -0.065 0.000 1.066 41 Y CA -0.894 57.150 58.100 -0.093 0.000 1.203 41 Y CB 1.753 40.180 38.460 -0.055 0.000 1.127 41 Y HN 0.100 8.410 8.280 0.050 0.000 0.451 42 L N 3.072 124.275 121.223 -0.033 0.000 2.281 42 L HA 0.151 4.597 4.340 0.177 0.000 0.285 42 L C -0.602 176.152 176.870 -0.193 0.000 1.074 42 L CA -0.645 54.180 54.840 -0.025 0.000 0.817 42 L CB 0.741 42.695 42.059 -0.175 0.000 1.168 42 L HN -0.232 8.042 8.230 -0.100 -0.104 0.434 43 F N 4.608 124.516 119.950 -0.070 0.000 2.406 43 F HA 0.145 4.475 4.527 -0.328 0.000 0.358 43 F C -0.675 175.107 175.800 -0.030 0.000 1.161 43 F CA -1.425 56.430 58.000 -0.241 0.000 1.185 43 F CB -0.468 38.192 39.000 -0.567 0.000 1.421 43 F HN 0.539 9.094 8.300 0.425 0.000 0.576 44 H N 6.138 125.144 119.070 -0.106 0.000 2.998 44 H HA -0.188 4.325 4.556 -0.072 0.000 0.353 44 H C 1.110 176.578 175.328 0.234 0.000 1.099 44 H CA 1.898 57.938 56.048 -0.013 0.000 1.393 44 H CB 2.062 31.758 29.762 -0.111 0.000 1.343 44 H HN -0.103 8.122 8.280 -0.092 0.000 0.609 45 E N 4.872 124.926 120.200 -0.244 0.000 2.463 45 E HA -0.239 4.265 4.350 0.256 0.000 0.201 45 E C 0.065 176.803 176.600 0.229 0.000 1.045 45 E CA 2.102 58.541 56.400 0.066 0.000 0.872 45 E CB -0.345 29.319 29.700 -0.060 0.000 0.797 45 E HN 0.535 8.350 8.360 -0.909 0.000 0.538 46 S N -2.311 113.615 115.700 0.377 0.000 2.575 46 S HA -0.057 4.591 4.470 0.296 0.000 0.215 46 S C 0.376 175.187 174.600 0.352 0.000 0.966 46 S CA -0.223 58.199 58.200 0.370 0.000 0.911 46 S CB 0.496 63.927 63.200 0.385 0.000 0.780 46 S HN -0.524 7.972 8.310 0.480 0.102 0.514 47 A N 2.355 125.441 122.820 0.442 0.000 2.401 47 A HA 0.006 4.703 4.320 0.336 -0.176 0.259 47 A C -1.142 176.965 177.584 0.871 0.000 1.103 47 A CA -0.041 52.313 52.037 0.528 0.000 0.789 47 A CB 1.055 20.225 19.000 0.284 0.000 1.035 47 A HN -0.081 8.168 8.150 0.458 0.177 0.491 48 V N -0.626 119.729 119.914 0.735 0.000 3.077 48 V HA 0.370 4.762 4.120 0.453 0.000 0.299 48 V C -1.929 174.451 176.094 0.476 0.000 1.276 48 V CA -1.487 61.131 62.300 0.531 0.000 0.993 48 V CB 4.555 36.543 31.823 0.276 0.000 1.076 48 V HN -0.364 8.177 8.190 0.586 0.000 0.434 49 K N 3.036 123.622 120.400 0.309 0.000 2.312 49 K HA -0.078 4.445 4.320 0.337 0.000 0.287 49 K C -0.269 176.388 176.600 0.095 0.000 1.062 49 K CA -0.082 56.341 56.287 0.226 0.000 0.934 49 K CB -0.395 32.153 32.500 0.081 0.000 1.027 49 K HN -0.056 8.274 8.250 0.134 0.000 0.478 50 V N 6.033 126.003 119.914 0.093 0.000 3.036 50 V HA -0.032 4.111 4.120 0.038 0.000 0.308 50 V C -0.068 176.011 176.094 -0.025 0.000 1.070 50 V CA -0.072 62.250 62.300 0.038 0.000 1.056 50 V CB 0.916 32.767 31.823 0.048 0.000 1.084 50 V HN 0.587 8.753 8.190 0.138 0.107 0.471 51 D N 1.293 121.673 120.400 -0.033 0.000 2.685 51 D HA 0.106 4.696 4.640 -0.084 0.000 0.257 51 D C 0.262 176.534 176.300 -0.048 0.000 1.472 51 D CA 1.255 55.221 54.000 -0.057 0.000 1.125 51 D CB 0.537 41.307 40.800 -0.050 0.000 0.969 51 D HN -0.051 8.308 8.370 -0.020 0.000 0.281 52 L N -4.380 116.820 121.223 -0.038 0.000 3.383 52 L HA 0.262 4.582 4.340 -0.034 0.000 0.169 52 L C -0.908 175.944 176.870 -0.030 0.000 1.161 52 L CA 0.003 54.823 54.840 -0.033 0.000 0.847 52 L CB 1.215 43.255 42.059 -0.032 0.000 1.514 52 L HN -0.364 7.845 8.230 -0.035 0.000 0.582 53 N N -1.389 117.294 118.700 -0.027 0.000 2.820 53 N HA 0.017 4.740 4.740 -0.028 0.000 0.209 53 N C -1.475 174.021 175.510 -0.022 0.000 1.406 53 N CA -0.061 52.973 53.050 -0.026 0.000 0.916 53 N CB 0.892 39.363 38.487 -0.026 0.000 1.532 53 N HN -0.126 8.238 8.380 -0.027 0.000 0.559 54 R N 0.357 120.845 120.500 -0.020 0.000 2.994 54 R HA 0.205 4.535 4.340 -0.015 0.000 0.219 54 R C -2.653 173.638 176.300 -0.014 0.000 1.645 54 R CA -0.690 55.400 56.100 -0.017 0.000 1.362 54 R CB 0.905 31.194 30.300 -0.017 0.000 1.572 54 R HN 0.112 8.369 8.270 -0.021 0.000 0.659 55 P HA 0.000 4.416 4.420 -0.007 0.000 0.216 55 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 55 P CB 0.000 31.698 31.700 -0.004 0.000 0.726