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 1jjs_1_A DATA FIRST_RESID 5 DATA SEQUENCE ALQDLLRTLK SPSSPQXXXX VLNILKSNPQ LMAAFIKQRT AKYVAN 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 5 A HA 0.000 4.327 4.320 0.012 0.000 0.244 5 A C 0.000 177.461 177.584 -0.206 0.000 1.274 5 A CA 0.000 52.042 52.037 0.008 0.000 0.836 5 A CB 0.000 19.116 19.000 0.194 0.000 0.831 6 L N -0.173 120.989 121.223 -0.101 0.000 2.005 6 L HA -0.197 4.044 4.340 -0.166 0.000 0.207 6 L C 1.572 178.320 176.870 -0.202 0.000 1.072 6 L CA 3.033 57.791 54.840 -0.136 0.000 0.744 6 L CB -1.094 40.945 42.059 -0.033 0.000 0.895 6 L HN 0.061 8.275 8.230 -0.027 0.000 0.433 7 Q N -1.599 118.117 119.800 -0.140 0.000 2.062 7 Q HA -0.170 4.099 4.340 -0.117 0.000 0.196 7 Q C 1.350 177.253 176.000 -0.161 0.000 0.967 7 Q CA 3.453 59.182 55.803 -0.124 0.000 0.832 7 Q CB -0.781 27.913 28.738 -0.073 0.000 0.899 7 Q HN 0.114 8.324 8.270 -0.100 0.000 0.442 8 D N -1.150 119.150 120.400 -0.167 0.000 2.158 8 D HA -0.284 4.292 4.640 -0.106 0.000 0.197 8 D C 1.831 177.993 176.300 -0.229 0.000 0.995 8 D CA 2.847 56.755 54.000 -0.153 0.000 0.846 8 D CB -1.017 39.719 40.800 -0.106 0.000 0.941 8 D HN 0.375 8.659 8.370 -0.144 0.000 0.456 9 L N -2.805 118.143 121.223 -0.459 0.000 2.042 9 L HA -0.206 3.867 4.340 -0.445 0.000 0.210 9 L C 1.737 178.441 176.870 -0.277 0.000 1.076 9 L CA 2.986 57.466 54.840 -0.601 0.000 0.749 9 L CB -0.788 40.391 42.059 -1.468 0.000 0.893 9 L HN -0.762 7.128 8.230 -0.537 0.018 0.432 10 L N -0.872 120.217 121.223 -0.224 0.000 2.017 10 L HA -0.395 3.886 4.340 -0.098 0.000 0.208 10 L C 2.489 179.311 176.870 -0.080 0.000 1.073 10 L CA 3.095 57.864 54.840 -0.119 0.000 0.745 10 L CB -0.721 41.280 42.059 -0.097 0.000 0.894 10 L HN -0.616 7.358 8.230 -0.262 0.099 0.432 11 R N -3.307 117.144 120.500 -0.083 0.000 2.092 11 R HA -0.205 4.110 4.340 -0.042 0.000 0.231 11 R C 1.980 178.256 176.300 -0.041 0.000 1.119 11 R CA 2.172 58.240 56.100 -0.053 0.000 0.970 11 R CB -0.684 29.586 30.300 -0.050 0.000 0.864 11 R HN -0.595 7.612 8.270 -0.105 0.000 0.440 12 T N -1.105 113.420 114.554 -0.050 0.000 2.809 12 T HA -0.107 4.234 4.350 -0.014 0.000 0.260 12 T C 1.497 176.193 174.700 -0.006 0.000 1.039 12 T CA 2.441 64.528 62.100 -0.022 0.000 1.141 12 T CB 0.476 69.337 68.868 -0.011 0.000 0.869 12 T HN -0.152 8.041 8.240 -0.079 0.000 0.437 13 L N -0.918 120.300 121.223 -0.010 0.000 2.072 13 L HA -0.243 4.114 4.340 0.028 0.000 0.205 13 L C 0.768 177.640 176.870 0.003 0.000 1.079 13 L CA 2.422 57.270 54.840 0.013 0.000 0.752 13 L CB 0.415 42.491 42.059 0.028 0.000 0.906 13 L HN 0.167 8.262 8.230 -0.039 0.112 0.436 14 K N -4.306 116.086 120.400 -0.012 0.000 9.541 14 K HA -0.416 3.973 4.320 -0.017 -0.080 0.451 14 K C -0.073 176.526 176.600 -0.002 0.000 0.496 14 K CA 2.500 58.781 56.287 -0.010 0.000 1.598 14 K CB -1.347 31.148 32.500 -0.008 0.000 0.800 14 K HN 0.051 8.179 8.250 -0.026 0.106 1.128 15 S N -0.830 114.871 115.700 0.003 0.000 2.317 15 S HA 0.339 4.814 4.470 0.008 0.000 0.144 15 S C -2.024 172.582 174.600 0.010 0.000 1.660 15 S CA -0.889 57.315 58.200 0.006 0.000 1.273 15 S CB 0.948 64.150 63.200 0.004 0.000 1.330 15 S HN -0.366 7.940 8.310 0.003 0.005 0.395 16 P HA 0.246 4.675 4.420 0.015 0.000 0.249 16 P C -1.180 176.130 177.300 0.017 0.000 1.544 16 P CA -0.148 62.963 63.100 0.018 0.000 0.932 16 P CB 0.613 32.329 31.700 0.027 0.000 1.524 17 S N -1.156 114.553 115.700 0.014 0.000 5.984 17 S HA 0.049 4.526 4.470 0.012 0.000 0.117 17 S C -0.786 173.820 174.600 0.011 0.000 1.161 17 S CA 0.336 58.544 58.200 0.013 0.000 1.393 17 S CB 0.460 63.670 63.200 0.016 0.000 1.908 17 S HN 0.002 8.211 8.310 0.013 0.108 0.533 18 S N 1.281 116.987 115.700 0.011 0.000 3.968 18 S HA -0.099 4.376 4.470 0.009 0.000 0.373 18 S C -2.478 172.127 174.600 0.008 0.000 0.974 18 S CA 0.186 58.392 58.200 0.009 0.000 1.124 18 S CB 0.259 63.463 63.200 0.007 0.000 0.862 18 S HN 0.023 8.341 8.310 0.013 0.000 0.492 19 P HA 0.229 4.654 4.420 0.008 0.000 0.280 19 P C 0.038 177.343 177.300 0.008 0.000 1.244 19 P CA -0.132 62.974 63.100 0.009 0.000 0.784 19 P CB 0.483 32.190 31.700 0.011 0.000 0.913 26 L N 1.489 122.770 121.223 0.096 0.000 2.187 26 L HA -0.317 4.076 4.340 0.088 0.000 0.213 26 L C 1.387 178.287 176.870 0.049 0.000 1.100 26 L CA 2.576 57.460 54.840 0.074 0.000 0.765 26 L CB -0.584 41.508 42.059 0.054 0.000 0.904 26 L HN 0.078 8.356 8.230 0.080 0.000 0.437 27 N N -1.142 117.585 118.700 0.046 0.000 2.061 27 N HA -0.322 4.432 4.740 0.024 0.000 0.193 27 N C 1.799 177.326 175.510 0.029 0.000 1.030 27 N CA 3.656 56.725 53.050 0.032 0.000 0.856 27 N CB -0.343 38.161 38.487 0.029 0.000 1.023 27 N HN 0.097 8.472 8.380 0.050 0.035 0.424 28 I N -1.802 118.793 120.570 0.042 0.000 2.353 28 I HA -0.432 3.751 4.170 0.021 0.000 0.248 28 I C 1.748 177.869 176.117 0.008 0.000 1.119 28 I CA 2.572 63.892 61.300 0.033 0.000 1.417 28 I CB -0.219 37.814 38.000 0.055 0.000 1.078 28 I HN -0.804 7.442 8.210 0.060 0.000 0.421 29 L N 0.214 121.443 121.223 0.010 0.000 2.042 29 L HA -0.466 3.806 4.340 -0.113 0.000 0.210 29 L C 1.719 178.566 176.870 -0.039 0.000 1.076 29 L CA 3.102 57.912 54.840 -0.049 0.000 0.749 29 L CB -0.765 41.275 42.059 -0.031 0.000 0.893 29 L HN -0.564 7.629 8.230 0.050 0.067 0.432 30 K N -3.406 116.987 120.400 -0.011 0.000 2.286 30 K HA -0.307 4.005 4.320 -0.012 0.000 0.203 30 K C 1.630 178.221 176.600 -0.015 0.000 1.045 30 K CA 2.234 58.515 56.287 -0.010 0.000 0.935 30 K CB -0.613 31.888 32.500 0.001 0.000 0.737 30 K HN 0.207 8.351 8.250 0.004 0.108 0.460 31 S N -0.768 114.921 115.700 -0.018 0.000 2.345 31 S HA -0.257 4.205 4.470 -0.013 0.000 0.220 31 S C 0.908 175.490 174.600 -0.030 0.000 1.031 31 S CA 1.735 59.923 58.200 -0.019 0.000 0.996 31 S CB 0.871 64.062 63.200 -0.015 0.000 0.882 31 S HN -0.260 7.862 8.310 -0.015 0.178 0.445 32 N N -3.659 115.012 118.700 -0.050 0.000 2.940 32 N HA -0.190 4.544 4.740 -0.092 -0.050 0.185 32 N C -2.447 173.021 175.510 -0.069 0.000 1.118 32 N CA 2.346 55.356 53.050 -0.066 0.000 1.014 32 N CB -2.158 36.302 38.487 -0.046 0.000 0.973 32 N HN -0.230 8.117 8.380 -0.055 0.000 0.561 33 P HA 0.017 4.411 4.420 -0.044 0.000 0.214 33 P C 0.206 177.476 177.300 -0.050 0.000 1.167 33 P CA 1.966 65.039 63.100 -0.044 0.000 0.882 33 P CB 0.165 31.849 31.700 -0.027 0.000 0.777 34 Q N -1.707 118.069 119.800 -0.040 0.000 1.990 34 Q HA -0.122 4.204 4.340 -0.022 0.000 0.195 34 Q C 2.397 178.371 176.000 -0.043 0.000 0.977 34 Q CA 2.018 57.805 55.803 -0.026 0.000 0.828 34 Q CB -0.625 28.115 28.738 0.002 0.000 0.896 34 Q HN 0.379 8.629 8.270 -0.033 0.000 0.447 35 L N -1.382 119.809 121.223 -0.054 0.000 2.049 35 L HA -0.169 4.200 4.340 0.049 0.000 0.203 35 L C 1.832 178.379 176.870 -0.538 0.000 1.074 35 L CA 2.236 57.004 54.840 -0.120 0.000 0.749 35 L CB -0.354 41.744 42.059 0.066 0.000 0.907 35 L HN -0.133 8.077 8.230 -0.033 0.000 0.439 36 M N -2.033 117.310 119.600 -0.428 0.000 2.213 36 M HA -0.288 3.771 4.480 -0.703 0.000 0.263 36 M C 1.363 177.462 176.300 -0.334 0.000 1.062 36 M CA 3.188 58.219 55.300 -0.449 0.000 1.105 36 M CB -0.575 31.883 32.600 -0.237 0.000 1.385 36 M HN -0.147 7.988 8.290 -0.258 0.000 0.417 37 A N -2.605 120.080 122.820 -0.225 0.000 1.854 37 A HA -0.239 3.990 4.320 -0.152 0.000 0.214 37 A C 0.940 178.417 177.584 -0.178 0.000 1.192 37 A CA 2.615 54.554 52.037 -0.164 0.000 0.611 37 A CB -0.516 18.422 19.000 -0.102 0.000 0.832 37 A HN -0.176 7.841 8.150 -0.194 0.017 0.442 38 A N -2.616 120.115 122.820 -0.147 0.000 1.843 38 A HA -0.112 4.156 4.320 -0.088 0.000 0.213 38 A C 1.819 179.370 177.584 -0.054 0.000 1.202 38 A CA 2.379 54.366 52.037 -0.084 0.000 0.607 38 A CB -0.057 18.936 19.000 -0.011 0.000 0.847 38 A HN -0.639 7.429 8.150 -0.136 0.000 0.445 39 F N -2.407 117.503 119.950 -0.066 0.000 2.118 39 F HA -0.154 4.334 4.527 -0.065 0.000 0.293 39 F C 1.865 177.621 175.800 -0.073 0.000 1.102 39 F CA 1.093 59.057 58.000 -0.060 0.000 1.247 39 F CB -0.096 38.885 39.000 -0.032 0.000 1.017 39 F HN -0.633 7.626 8.300 -0.069 0.000 0.475 40 I N -2.426 117.934 120.570 -0.350 0.000 2.423 40 I HA -0.451 3.888 4.170 0.281 0.000 0.254 40 I C 1.208 177.258 176.117 -0.111 0.000 1.151 40 I CA 3.668 64.920 61.300 -0.080 0.000 1.421 40 I CB -0.554 37.298 38.000 -0.246 0.000 1.079 40 I HN -0.691 6.761 8.210 -1.264 0.000 0.431 41 K N -4.102 116.076 120.400 -0.371 0.000 2.283 41 K HA -0.250 3.044 4.320 -1.710 0.000 0.202 41 K C 0.670 176.735 176.600 -0.891 0.000 1.048 41 K CA 1.449 57.149 56.287 -0.979 0.000 0.948 41 K CB -0.594 31.498 32.500 -0.679 0.000 0.742 41 K HN 0.060 8.083 8.250 -0.327 0.030 0.458 42 Q N -3.190 116.448 119.800 -0.271 0.000 2.157 42 Q HA 0.176 4.458 4.340 -0.098 0.000 0.229 42 Q C -0.288 175.748 176.000 0.061 0.000 0.827 42 Q CA -0.528 55.226 55.803 -0.081 0.000 1.055 42 Q CB 1.020 29.732 28.738 -0.043 0.000 1.157 42 Q HN -0.179 7.836 8.270 -0.146 0.167 0.482 43 R N -5.240 115.340 120.500 0.134 0.000 2.612 43 R HA 0.251 4.659 4.340 0.114 0.000 0.260 43 R C 0.802 177.209 176.300 0.180 0.000 0.943 43 R CA 1.220 57.410 56.100 0.150 0.000 1.036 43 R CB 0.230 30.619 30.300 0.147 0.000 1.520 43 R HN -0.590 7.765 8.270 0.140 0.000 0.563 44 T N -1.305 113.415 114.554 0.276 0.000 2.975 44 T HA 0.098 4.527 4.350 0.132 0.000 0.257 44 T C 0.042 174.822 174.700 0.134 0.000 1.003 44 T CA -0.654 61.567 62.100 0.201 0.000 0.932 44 T CB 0.724 69.703 68.868 0.184 0.000 1.087 44 T HN -0.585 7.890 8.240 0.392 0.000 0.512 45 A N 1.632 124.602 122.820 0.251 0.000 1.467 45 A HA -0.488 3.921 4.320 0.148 0.000 0.224 45 A C -0.930 176.150 177.584 -0.840 0.000 0.419 45 A CA 2.500 54.466 52.037 -0.118 0.000 1.100 45 A CB -1.847 17.126 19.000 -0.044 0.000 1.463 45 A HN 0.456 8.981 8.150 0.625 0.000 0.719 46 K N -0.506 119.622 120.400 -0.454 0.000 2.504 46 K HA -0.058 3.962 4.320 -0.501 0.000 0.199 46 K C -0.053 176.325 176.600 -0.370 0.000 1.028 46 K CA -0.481 55.554 56.287 -0.420 0.000 1.164 46 K CB -0.512 31.879 32.500 -0.181 0.000 0.877 46 K HN -0.099 7.945 8.250 -0.210 0.080 0.508 47 Y N -1.659 118.642 120.300 0.002 0.000 2.944 47 Y HA -0.290 4.258 4.550 -0.004 0.000 0.340 47 Y C -1.023 174.866 175.900 -0.017 0.000 1.275 47 Y CA -0.912 57.184 58.100 -0.008 0.000 1.590 47 Y CB -0.281 38.170 38.460 -0.015 0.000 1.218 47 Y HN -0.522 7.124 8.280 -0.863 0.115 0.576 48 V N 5.031 125.009 119.914 0.107 0.000 2.378 48 V HA 0.129 4.287 4.120 0.064 0.000 0.288 48 V C -0.835 175.286 176.094 0.046 0.000 1.016 48 V CA -0.934 61.401 62.300 0.058 0.000 0.840 48 V CB 0.175 32.008 31.823 0.017 0.000 0.994 48 V HN 0.039 8.289 8.190 0.100 0.000 0.431 49 A N 6.669 129.513 122.820 0.041 0.000 3.355 49 A HA 0.239 4.554 4.320 -0.007 0.000 0.290 49 A C -1.260 176.325 177.584 0.001 0.000 0.973 49 A CA -0.829 51.210 52.037 0.004 0.000 0.933 49 A CB 0.424 19.411 19.000 -0.023 0.000 1.138 49 A HN 0.232 8.418 8.150 0.060 0.000 0.490 50 N N 0.000 118.702 118.700 0.003 0.000 1.763 50 N HA 0.000 4.742 4.740 0.003 0.000 0.220 50 N CA 0.000 53.050 53.050 0.001 0.000 0.885 50 N CB 0.000 38.488 38.487 0.002 0.000 1.341 50 N HN 0.000 8.383 8.380 0.005 0.000 0.667