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 3fxe_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLSDEQKETI LKALNDAIEK GPWDKSNFLR VIGKKLIAIR DRFLKRIG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.014 176.000 0.023 0.000 1.003 4 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 4 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 5 L N 2.726 123.966 121.223 0.029 0.000 2.307 5 L HA 0.622 4.963 4.340 0.002 0.000 0.282 5 L C 0.229 177.117 176.870 0.029 0.000 1.051 5 L CA -0.490 54.375 54.840 0.041 0.000 0.804 5 L CB 1.620 43.722 42.059 0.073 0.000 1.197 5 L HN 0.323 nan 8.230 nan 0.000 0.431 6 S N 0.217 115.936 115.700 0.031 0.000 2.645 6 S HA 0.147 4.618 4.470 0.002 0.000 0.266 6 S C 0.473 175.090 174.600 0.028 0.000 1.258 6 S CA -0.721 57.493 58.200 0.023 0.000 0.990 6 S CB 1.289 64.502 63.200 0.022 0.000 0.967 6 S HN 0.581 nan 8.310 nan 0.000 0.556 7 D N 0.873 121.284 120.400 0.019 0.000 2.144 7 D HA -0.075 4.567 4.640 0.002 0.000 0.200 7 D C 2.067 178.386 176.300 0.031 0.000 0.978 7 D CA 1.238 55.249 54.000 0.018 0.000 0.833 7 D CB -0.193 40.612 40.800 0.008 0.000 0.961 7 D HN 0.798 nan 8.370 nan 0.000 0.470 8 E N 0.882 121.100 120.200 0.029 0.000 2.204 8 E HA -0.172 4.180 4.350 0.002 0.000 0.194 8 E C 1.802 178.429 176.600 0.045 0.000 0.989 8 E CA 0.667 57.086 56.400 0.032 0.000 0.824 8 E CB -0.502 29.212 29.700 0.023 0.000 0.756 8 E HN 0.426 nan 8.360 nan 0.000 0.477 9 Q N 1.030 120.862 119.800 0.052 0.000 2.049 9 Q HA -0.041 4.301 4.340 0.002 0.000 0.198 9 Q C 2.228 178.297 176.000 0.115 0.000 0.971 9 Q CA 1.238 57.081 55.803 0.066 0.000 0.833 9 Q CB -0.070 28.706 28.738 0.064 0.000 0.896 9 Q HN 0.243 nan 8.270 nan 0.000 0.434 10 K N 0.532 121.020 120.400 0.147 0.000 2.044 10 K HA -0.182 4.139 4.320 0.002 0.000 0.210 10 K C 2.017 178.763 176.600 0.243 0.000 1.049 10 K CA 1.184 57.626 56.287 0.258 0.000 0.927 10 K CB -0.004 32.559 32.500 0.105 0.000 0.713 10 K HN 0.112 nan 8.250 nan 0.000 0.443 11 E N 0.227 120.503 120.200 0.128 0.000 2.106 11 E HA -0.102 4.249 4.350 0.002 0.000 0.192 11 E C 2.110 178.762 176.600 0.087 0.000 0.984 11 E CA 1.158 57.619 56.400 0.102 0.000 0.806 11 E CB -0.304 29.431 29.700 0.058 0.000 0.750 11 E HN 0.278 nan 8.360 nan 0.000 0.458 12 T N 1.536 116.131 114.554 0.069 0.000 2.746 12 T HA -0.078 4.274 4.350 0.002 0.000 0.267 12 T C 2.110 176.822 174.700 0.021 0.000 1.039 12 T CA 0.907 63.030 62.100 0.038 0.000 1.142 12 T CB -0.160 68.725 68.868 0.027 0.000 0.866 12 T HN 0.108 nan 8.240 nan 0.000 0.444 13 I N 0.551 121.133 120.570 0.020 0.000 2.252 13 I HA -0.113 4.058 4.170 0.002 0.000 0.245 13 I C 2.304 178.367 176.117 -0.090 0.000 1.102 13 I CA 0.777 62.018 61.300 -0.098 0.000 1.385 13 I CB -0.330 37.523 38.000 -0.244 0.000 1.064 13 I HN 0.166 nan 8.210 nan 0.000 0.414 14 L N 1.366 122.648 121.223 0.098 0.000 2.046 14 L HA -0.229 4.112 4.340 0.002 0.000 0.208 14 L C 2.504 179.412 176.870 0.063 0.000 1.077 14 L CA 1.915 56.846 54.840 0.152 0.000 0.747 14 L CB -0.790 41.421 42.059 0.253 0.000 0.896 14 L HN 0.120 nan 8.230 nan 0.000 0.432 15 K N 0.224 120.655 120.400 0.052 0.000 2.103 15 K HA -0.148 4.173 4.320 0.002 0.000 0.207 15 K C 1.848 178.458 176.600 0.017 0.000 1.048 15 K CA 1.601 57.909 56.287 0.034 0.000 0.930 15 K CB -0.390 32.128 32.500 0.031 0.000 0.716 15 K HN 0.456 nan 8.250 nan 0.000 0.444 16 A N 1.655 124.473 122.820 -0.003 0.000 1.898 16 A HA -0.071 4.250 4.320 0.002 0.000 0.216 16 A C 2.463 180.040 177.584 -0.012 0.000 1.181 16 A CA 1.265 53.294 52.037 -0.013 0.000 0.620 16 A CB -0.551 18.426 19.000 -0.040 0.000 0.819 16 A HN 0.313 nan 8.150 nan 0.000 0.442 17 L N -0.160 121.041 121.223 -0.035 0.000 2.012 17 L HA -0.241 4.100 4.340 0.002 0.000 0.210 17 L C 2.430 179.307 176.870 0.012 0.000 1.073 17 L CA 1.442 56.262 54.840 -0.032 0.000 0.748 17 L CB -0.735 41.290 42.059 -0.057 0.000 0.891 17 L HN 0.360 nan 8.230 nan 0.000 0.431 18 N N -0.017 118.699 118.700 0.026 0.000 2.043 18 N HA -0.233 4.508 4.740 0.002 0.000 0.193 18 N C 1.552 177.095 175.510 0.055 0.000 1.037 18 N CA 1.738 54.813 53.050 0.041 0.000 0.851 18 N CB -0.572 37.939 38.487 0.040 0.000 1.027 18 N HN 0.306 nan 8.380 nan 0.000 0.422 19 D N 0.415 120.843 120.400 0.046 0.000 2.116 19 D HA -0.086 4.555 4.640 0.002 0.000 0.193 19 D C 1.754 178.104 176.300 0.082 0.000 0.998 19 D CA 1.671 55.701 54.000 0.050 0.000 0.836 19 D CB -0.244 40.576 40.800 0.033 0.000 0.951 19 D HN 0.266 nan 8.370 nan 0.000 0.449 20 A N -0.003 122.876 122.820 0.098 0.000 1.902 20 A HA -0.129 4.192 4.320 0.002 0.000 0.217 20 A C 2.490 180.281 177.584 0.346 0.000 1.181 20 A CA 1.319 53.463 52.037 0.180 0.000 0.623 20 A CB -0.810 18.275 19.000 0.141 0.000 0.818 20 A HN 0.401 nan 8.150 nan 0.000 0.443 21 I N -0.510 120.201 120.570 0.235 0.000 2.315 21 I HA -0.243 3.929 4.170 0.002 0.000 0.248 21 I C 2.434 178.753 176.117 0.338 0.000 1.117 21 I CA 1.533 62.995 61.300 0.270 0.000 1.404 21 I CB -0.348 37.696 38.000 0.073 0.000 1.071 21 I HN 0.447 nan 8.210 nan 0.000 0.419 22 E N 1.069 121.380 120.200 0.187 0.000 2.072 22 E HA -0.209 4.142 4.350 0.002 0.000 0.190 22 E C 2.017 178.657 176.600 0.066 0.000 0.982 22 E CA 1.123 57.593 56.400 0.117 0.000 0.803 22 E CB -0.003 29.737 29.700 0.068 0.000 0.755 22 E HN 0.558 nan 8.360 nan 0.000 0.453 23 K N 0.681 121.106 120.400 0.042 0.000 2.323 23 K HA 0.134 4.456 4.320 0.002 0.000 0.197 23 K C 1.072 177.536 176.600 -0.227 0.000 1.043 23 K CA 0.390 56.641 56.287 -0.059 0.000 0.997 23 K CB 0.248 32.726 32.500 -0.037 0.000 0.807 23 K HN -0.038 nan 8.250 nan 0.000 0.497 24 G N 3.350 111.942 108.800 -0.347 0.000 2.554 24 G HA2 0.074 4.036 3.960 0.002 0.000 0.238 24 G HA3 0.074 4.036 3.960 0.002 0.000 0.238 24 G C -1.913 172.111 174.900 -1.460 0.000 1.259 24 G CA -1.126 43.281 45.100 -1.154 0.000 0.843 24 G HN 0.105 nan 8.290 nan 0.000 0.582 25 P HA 0.017 nan 4.420 nan 0.000 0.246 25 P C 0.237 177.275 177.300 -0.437 0.000 1.686 25 P CA -0.178 62.535 63.100 -0.645 0.000 0.867 25 P CB -0.456 30.990 31.700 -0.424 0.000 1.733 26 W N 1.364 122.642 121.300 -0.037 0.000 2.747 26 W HA -0.075 4.586 4.660 0.002 0.000 0.244 26 W C 0.568 177.065 176.519 -0.037 0.000 1.270 26 W CA 0.067 57.381 57.345 -0.051 0.000 1.333 26 W CB -0.346 29.084 29.460 -0.050 0.000 1.139 26 W HN 0.194 nan 8.180 nan 0.000 0.662 27 D N -1.788 118.674 120.400 0.103 0.000 2.599 27 D HA 0.029 4.670 4.640 0.002 0.000 0.249 27 D C 1.263 177.583 176.300 0.032 0.000 1.313 27 D CA -0.111 53.931 54.000 0.070 0.000 0.815 27 D CB -0.420 40.411 40.800 0.052 0.000 1.077 27 D HN -0.088 nan 8.370 nan 0.000 0.492 28 K N 0.243 120.656 120.400 0.022 0.000 2.323 28 K HA 0.166 4.487 4.320 0.002 0.000 0.197 28 K C 0.504 177.132 176.600 0.047 0.000 1.043 28 K CA 0.411 56.706 56.287 0.013 0.000 0.997 28 K CB 0.663 33.151 32.500 -0.021 0.000 0.807 28 K HN 0.383 nan 8.250 nan 0.000 0.497 29 S N -1.100 114.646 115.700 0.077 0.000 2.615 29 S HA 0.335 4.806 4.470 0.002 0.000 0.269 29 S C 0.225 174.893 174.600 0.113 0.000 1.161 29 S CA -0.852 57.410 58.200 0.104 0.000 0.817 29 S CB 0.963 64.254 63.200 0.153 0.000 1.131 29 S HN -0.133 nan 8.310 nan 0.000 0.467 30 N N 0.276 119.048 118.700 0.121 0.000 2.188 30 N HA 0.005 4.747 4.740 0.002 0.000 0.184 30 N C 1.291 176.886 175.510 0.142 0.000 1.018 30 N CA 1.257 54.373 53.050 0.109 0.000 0.858 30 N CB -0.695 37.851 38.487 0.098 0.000 0.989 30 N HN 0.608 nan 8.380 nan 0.000 0.426 31 F N 1.927 121.908 119.950 0.052 0.000 2.069 31 F HA -0.109 4.419 4.527 0.002 0.000 0.298 31 F C 1.846 177.700 175.800 0.090 0.000 1.113 31 F CA 0.998 59.031 58.000 0.056 0.000 1.214 31 F CB -0.419 38.611 39.000 0.051 0.000 0.978 31 F HN -0.120 nan 8.300 nan 0.000 0.474 32 L N 0.434 121.585 121.223 -0.119 0.000 2.275 32 L HA -0.078 4.263 4.340 0.002 0.000 0.215 32 L C 2.495 179.405 176.870 0.066 0.000 1.119 32 L CA 1.301 56.092 54.840 -0.082 0.000 0.790 32 L CB -1.364 40.770 42.059 0.125 0.000 0.919 32 L HN 0.122 nan 8.230 nan 0.000 0.443 33 R N -1.375 119.153 120.500 0.046 0.000 2.081 33 R HA -0.112 4.229 4.340 0.002 0.000 0.235 33 R C 2.247 178.516 176.300 -0.051 0.000 1.131 33 R CA 1.163 57.291 56.100 0.048 0.000 0.960 33 R CB -0.273 30.055 30.300 0.047 0.000 0.856 33 R HN 0.154 nan 8.270 nan 0.000 0.436 34 V N 0.939 120.796 119.914 -0.094 0.000 2.307 34 V HA -0.252 3.869 4.120 0.002 0.000 0.245 34 V C 2.206 178.162 176.094 -0.230 0.000 1.045 34 V CA 1.444 63.667 62.300 -0.127 0.000 1.024 34 V CB -0.429 31.343 31.823 -0.085 0.000 0.651 34 V HN 0.272 nan 8.190 nan 0.000 0.449 35 I N 1.261 121.629 120.570 -0.337 0.000 2.151 35 I HA -0.228 3.943 4.170 0.002 0.000 0.243 35 I C 2.656 178.386 176.117 -0.645 0.000 1.080 35 I CA 2.213 63.248 61.300 -0.442 0.000 1.339 35 I CB -1.944 35.804 38.000 -0.421 0.000 1.039 35 I HN 0.406 nan 8.210 nan 0.000 0.409 36 G N 0.911 109.322 108.800 -0.648 0.000 2.446 36 G HA2 -0.271 3.691 3.960 0.002 0.000 0.217 36 G HA3 -0.271 3.691 3.960 0.002 0.000 0.217 36 G C 1.815 176.418 174.900 -0.496 0.000 1.168 36 G CA 0.730 45.308 45.100 -0.870 0.000 0.771 36 G HN 0.355 nan 8.290 nan 0.000 0.551 37 K N 0.252 120.485 120.400 -0.279 0.000 2.063 37 K HA -0.060 4.261 4.320 0.002 0.000 0.208 37 K C 2.408 178.891 176.600 -0.195 0.000 1.048 37 K CA 1.347 57.525 56.287 -0.182 0.000 0.928 37 K CB -0.122 32.310 32.500 -0.113 0.000 0.713 37 K HN 0.308 nan 8.250 nan 0.000 0.442 38 K N 0.870 121.132 120.400 -0.231 0.000 2.057 38 K HA -0.156 4.166 4.320 0.002 0.000 0.207 38 K C 2.045 178.516 176.600 -0.215 0.000 1.049 38 K CA 0.938 57.110 56.287 -0.193 0.000 0.931 38 K CB -0.058 32.329 32.500 -0.188 0.000 0.714 38 K HN -0.036 nan 8.250 nan 0.000 0.440 39 L N 1.551 122.576 121.223 -0.330 0.000 2.046 39 L HA -0.121 4.221 4.340 0.002 0.000 0.208 39 L C 1.986 178.733 176.870 -0.204 0.000 1.077 39 L CA 1.544 56.199 54.840 -0.309 0.000 0.747 39 L CB -0.276 41.478 42.059 -0.507 0.000 0.896 39 L HN 0.260 nan 8.230 nan 0.000 0.432 40 I N -1.212 119.238 120.570 -0.201 0.000 2.394 40 I HA -0.261 3.910 4.170 0.002 0.000 0.251 40 I C 2.449 178.521 176.117 -0.074 0.000 1.136 40 I CA 0.981 62.212 61.300 -0.114 0.000 1.425 40 I CB -0.468 37.472 38.000 -0.101 0.000 1.079 40 I HN 0.280 nan 8.210 nan 0.000 0.425 41 A N 0.977 123.746 122.820 -0.086 0.000 1.930 41 A HA -0.122 4.200 4.320 0.002 0.000 0.217 41 A C 2.270 179.832 177.584 -0.035 0.000 1.175 41 A CA 1.223 53.228 52.037 -0.054 0.000 0.627 41 A CB -0.648 18.315 19.000 -0.061 0.000 0.815 41 A HN 0.345 nan 8.150 nan 0.000 0.443 42 I N -0.953 119.584 120.570 -0.055 0.000 2.226 42 I HA -0.251 3.920 4.170 0.002 0.000 0.245 42 I C 2.720 178.845 176.117 0.013 0.000 1.100 42 I CA 1.682 62.961 61.300 -0.034 0.000 1.374 42 I CB -0.289 37.666 38.000 -0.074 0.000 1.057 42 I HN 0.372 nan 8.210 nan 0.000 0.413 43 R N 0.927 121.428 120.500 0.002 0.000 2.081 43 R HA -0.195 4.147 4.340 0.002 0.000 0.235 43 R C 1.844 178.209 176.300 0.108 0.000 1.131 43 R CA 1.928 58.069 56.100 0.067 0.000 0.960 43 R CB -0.157 30.162 30.300 0.031 0.000 0.856 43 R HN 0.255 nan 8.270 nan 0.000 0.436 44 D N -0.054 120.374 120.400 0.048 0.000 2.144 44 D HA -0.183 4.458 4.640 0.002 0.000 0.199 44 D C 1.895 178.221 176.300 0.044 0.000 0.984 44 D CA 1.108 55.129 54.000 0.035 0.000 0.834 44 D CB -0.162 40.643 40.800 0.008 0.000 0.955 44 D HN 0.268 nan 8.370 nan 0.000 0.465 45 R N -0.562 119.972 120.500 0.056 0.000 2.075 45 R HA -0.138 4.203 4.340 0.002 0.000 0.232 45 R C 2.195 178.556 176.300 0.102 0.000 1.126 45 R CA 0.862 56.997 56.100 0.059 0.000 0.963 45 R CB -0.470 29.861 30.300 0.053 0.000 0.858 45 R HN 0.129 nan 8.270 nan 0.000 0.435 46 F N 1.154 121.091 119.950 -0.021 0.000 2.146 46 F HA -0.085 4.442 4.527 0.000 0.000 0.298 46 F C 1.696 177.488 175.800 -0.014 0.000 1.096 46 F CA 1.350 59.340 58.000 -0.017 0.000 1.275 46 F CB -0.239 38.751 39.000 -0.017 0.000 1.008 46 F HN -0.009 nan 8.300 nan 0.000 0.480 47 L N 0.031 121.245 121.223 -0.015 0.000 2.083 47 L HA -0.232 4.109 4.340 0.002 0.000 0.209 47 L C 2.541 179.333 176.870 -0.130 0.000 1.083 47 L CA 1.516 56.287 54.840 -0.115 0.000 0.752 47 L CB -0.672 41.381 42.059 -0.010 0.000 0.899 47 L HN 0.080 nan 8.230 nan 0.000 0.433 48 K N -0.034 120.322 120.400 -0.072 0.000 2.097 48 K HA -0.159 4.162 4.320 0.002 0.000 0.206 48 K C 2.275 178.820 176.600 -0.090 0.000 1.049 48 K CA 1.225 57.474 56.287 -0.062 0.000 0.933 48 K CB 0.102 32.584 32.500 -0.029 0.000 0.717 48 K HN 0.266 nan 8.250 nan 0.000 0.442 49 R N 0.408 120.832 120.500 -0.126 0.000 2.062 49 R HA -0.015 4.327 4.340 0.002 0.000 0.226 49 R C 2.344 178.532 176.300 -0.188 0.000 1.125 49 R CA 1.451 57.470 56.100 -0.134 0.000 0.966 49 R CB -0.359 29.875 30.300 -0.110 0.000 0.861 49 R HN 0.337 nan 8.270 nan 0.000 0.433 50 I N -1.601 118.775 120.570 -0.323 0.000 3.291 50 I HA 0.180 4.351 4.170 0.002 0.000 0.279 50 I C 0.790 176.796 176.117 -0.184 0.000 1.294 50 I CA 0.227 61.349 61.300 -0.298 0.000 1.428 50 I CB -0.107 37.608 38.000 -0.476 0.000 1.070 50 I HN -0.046 nan 8.210 nan 0.000 0.478 51 G N 0.000 108.710 108.800 -0.151 0.000 5.446 51 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 51 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 51 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 51 G HN 0.000 nan 8.290 nan 0.000 0.925