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 1bj6_1_A DATA FIRST_RESID 12 DATA SEQUENCE NVKCFNCGKE GHTARNCRAP RKKGCWKCGK EGHQMKDCTE RQ 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 12 N HA 0.000 4.742 4.740 0.003 0.000 0.220 12 N C 0.000 175.515 175.510 0.008 0.000 1.280 12 N CA 0.000 53.052 53.050 0.004 0.000 0.885 12 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 13 V N -0.707 119.199 119.914 -0.013 0.000 3.206 13 V HA 0.601 4.728 4.120 0.012 0.000 0.305 13 V C -2.257 173.765 176.094 -0.120 0.000 1.257 13 V CA -1.035 61.254 62.300 -0.017 0.000 1.057 13 V CB 4.034 35.883 31.823 0.043 0.000 1.075 13 V HN 0.275 8.447 8.190 -0.030 0.000 0.443 14 K N 0.105 120.378 120.400 -0.212 0.000 2.427 14 K HA 0.576 4.839 4.320 -0.357 -0.157 0.252 14 K C -0.499 175.750 176.600 -0.585 0.000 0.931 14 K CA -1.664 54.392 56.287 -0.385 0.000 0.793 14 K CB 2.219 34.493 32.500 -0.377 0.000 1.211 14 K HN -0.068 8.088 8.250 -0.157 0.000 0.426 15 C N 3.669 122.628 119.300 -0.569 0.000 2.703 15 C HA 0.114 4.474 4.460 -0.248 -0.049 0.411 15 C C -0.100 174.481 174.990 -0.681 0.000 1.290 15 C CA 0.479 59.216 59.018 -0.470 0.000 2.054 15 C CB 0.473 27.958 27.740 -0.425 0.000 2.732 15 C HN 0.450 8.333 8.230 -0.578 0.000 0.650 16 F N 4.170 123.917 119.950 -0.338 0.000 2.925 16 F HA 0.099 4.443 4.527 -0.305 0.000 0.302 16 F C -1.322 173.856 175.800 -1.037 0.000 1.189 16 F CA -0.172 57.531 58.000 -0.495 0.000 1.346 16 F CB -0.894 37.953 39.000 -0.256 0.000 0.954 16 F HN 0.480 8.784 8.300 -0.132 -0.083 0.506 17 N N 0.321 118.669 118.700 -0.587 0.000 3.234 17 N HA 0.195 4.540 4.740 -0.659 0.000 0.237 17 N C 1.290 176.644 175.510 -0.260 0.000 1.372 17 N CA 1.373 54.117 53.050 -0.510 0.000 1.273 17 N CB 0.883 39.128 38.487 -0.403 0.000 0.973 17 N HN -0.722 7.311 8.380 -0.425 0.092 0.898 18 C N -0.866 118.340 119.300 -0.158 0.000 2.467 18 C HA 0.248 4.654 4.460 -0.090 0.000 0.279 18 C C 1.164 176.068 174.990 -0.143 0.000 1.347 18 C CA 0.189 59.148 59.018 -0.098 0.000 1.748 18 C CB 0.511 28.241 27.740 -0.016 0.000 1.977 18 C HN -0.217 7.944 8.230 -0.117 0.000 0.501 19 G N 2.181 110.847 108.800 -0.223 0.000 2.132 19 G HA2 -0.313 3.647 3.960 -0.394 0.000 0.228 19 G HA3 -0.313 3.503 3.960 -0.240 0.000 0.228 19 G C -0.320 174.418 174.900 -0.270 0.000 1.000 19 G CA 0.002 44.931 45.100 -0.285 0.000 0.693 19 G HN -0.350 7.798 8.290 -0.237 0.000 0.515 20 K N -0.263 119.963 120.400 -0.291 0.000 2.136 20 K HA -0.038 4.177 4.320 -0.176 0.000 0.237 20 K C -0.732 175.636 176.600 -0.386 0.000 1.048 20 K CA -0.506 55.617 56.287 -0.272 0.000 0.880 20 K CB 0.837 33.233 32.500 -0.174 0.000 1.105 20 K HN -0.705 7.370 8.250 -0.292 0.000 0.507 21 E N -3.211 116.827 120.200 -0.269 0.000 2.221 21 E HA 0.309 4.649 4.350 -0.273 -0.154 0.268 21 E C 0.660 177.153 176.600 -0.178 0.000 0.933 21 E CA -0.508 55.756 56.400 -0.226 0.000 0.809 21 E CB 1.956 31.575 29.700 -0.134 0.000 1.190 21 E HN 0.006 8.258 8.360 -0.180 0.000 0.406 22 G N 2.701 111.425 108.800 -0.128 0.000 2.141 22 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.242 22 G HA3 -0.328 3.634 3.960 0.004 0.000 0.242 22 G C -1.676 173.251 174.900 0.046 0.000 0.982 22 G CA 0.630 45.714 45.100 -0.028 0.000 0.662 22 G HN 0.306 8.515 8.290 -0.134 0.000 0.527 23 H N -4.060 114.996 119.070 -0.024 0.000 3.064 23 H HA 0.253 4.813 4.556 0.008 0.000 0.352 23 H C -2.464 172.861 175.328 -0.005 0.000 1.260 23 H CA -2.377 53.665 56.048 -0.010 0.000 1.160 23 H CB 1.241 30.993 29.762 -0.017 0.000 1.879 23 H HN -0.595 7.488 8.280 -0.271 0.034 0.544 24 T N -4.614 110.070 114.554 0.217 0.000 2.912 24 T HA 0.267 4.719 4.350 0.170 0.000 0.280 24 T C 1.363 176.205 174.700 0.235 0.000 0.989 24 T CA -1.669 60.555 62.100 0.206 0.000 0.995 24 T CB 2.811 71.805 68.868 0.210 0.000 1.077 24 T HN -0.200 8.184 8.240 0.241 0.000 0.531 25 A N 2.508 125.426 122.820 0.164 0.000 1.948 25 A HA -0.261 4.042 4.320 -0.030 0.000 0.220 25 A C 2.121 179.774 177.584 0.114 0.000 1.177 25 A CA 2.910 54.959 52.037 0.020 0.000 0.636 25 A CB -0.493 18.305 19.000 -0.337 0.000 0.815 25 A HN 0.556 8.854 8.150 0.246 0.000 0.449 26 R N -5.241 115.362 120.500 0.173 0.000 2.081 26 R HA -0.216 4.212 4.340 0.146 0.000 0.235 26 R C 1.018 177.361 176.300 0.071 0.000 1.131 26 R CA 2.252 58.433 56.100 0.135 0.000 0.960 26 R CB -0.163 30.213 30.300 0.127 0.000 0.856 26 R HN -0.021 8.360 8.270 0.205 0.012 0.436 27 N N -3.265 115.475 118.700 0.067 0.000 2.422 27 N HA 0.012 4.744 4.740 -0.013 0.000 0.181 27 N C 0.052 175.458 175.510 -0.174 0.000 1.080 27 N CA 0.577 53.624 53.050 -0.006 0.000 0.893 27 N CB 0.952 39.474 38.487 0.059 0.000 0.973 27 N HN -0.417 7.931 8.380 0.121 0.104 0.456 28 C N 0.902 120.112 119.300 -0.151 0.000 2.662 28 C HA -0.115 3.779 4.460 -0.943 0.000 0.420 28 C C 0.940 175.810 174.990 -0.201 0.000 1.314 28 C CA -0.027 58.794 59.018 -0.329 0.000 1.963 28 C CB 0.022 27.745 27.740 -0.027 0.000 2.686 28 C HN -0.501 7.568 8.230 0.020 0.174 0.609 29 R N 6.370 126.738 120.500 -0.220 0.000 2.070 29 R HA -0.244 4.034 4.340 -0.104 0.000 0.232 29 R C 0.255 176.519 176.300 -0.061 0.000 1.138 29 R CA 1.930 57.960 56.100 -0.116 0.000 0.936 29 R CB 0.072 30.310 30.300 -0.103 0.000 0.839 29 R HN 0.383 8.458 8.270 -0.325 0.000 0.429 30 A N 0.022 122.812 122.820 -0.049 0.000 2.507 30 A HA -0.001 4.308 4.320 -0.018 0.000 0.235 30 A C -1.524 176.056 177.584 -0.007 0.000 1.070 30 A CA -1.386 50.637 52.037 -0.023 0.000 0.768 30 A CB -0.489 18.498 19.000 -0.022 0.000 1.011 30 A HN -0.287 7.825 8.150 -0.063 0.000 0.502 31 P HA 0.122 4.569 4.420 0.044 0.000 0.274 31 P C -1.505 175.827 177.300 0.054 0.000 1.256 31 P CA -0.726 62.396 63.100 0.037 0.000 0.795 31 P CB 0.753 32.474 31.700 0.036 0.000 1.038 32 R N -1.296 119.273 120.500 0.115 0.000 2.546 32 R HA 0.089 4.658 4.340 0.110 -0.163 0.266 32 R C -0.480 175.947 176.300 0.212 0.000 1.086 32 R CA -1.241 54.981 56.100 0.203 0.000 1.160 32 R CB 0.953 31.502 30.300 0.416 0.000 1.138 32 R HN 0.099 8.442 8.270 0.121 0.000 0.567 33 K N -0.798 119.805 120.400 0.339 0.000 2.090 33 K HA 0.185 4.611 4.320 0.177 0.000 0.250 33 K C -0.163 176.633 176.600 0.328 0.000 1.004 33 K CA -0.657 55.817 56.287 0.311 0.000 0.919 33 K CB 1.322 34.024 32.500 0.336 0.000 1.045 33 K HN 0.254 8.772 8.250 0.446 0.000 0.471 34 K N -1.075 119.429 120.400 0.173 0.000 2.127 34 K HA 0.140 4.490 4.320 0.050 0.000 0.240 34 K C 0.265 176.881 176.600 0.026 0.000 1.024 34 K CA -0.537 55.794 56.287 0.074 0.000 0.918 34 K CB 0.562 33.085 32.500 0.038 0.000 1.108 34 K HN 0.039 8.376 8.250 0.145 0.000 0.485 35 G N -1.269 107.491 108.800 -0.067 0.000 2.602 35 G HA2 -0.409 3.439 3.960 -0.186 0.000 0.306 35 G HA3 -0.409 3.466 3.960 -0.141 0.000 0.306 35 G C 0.346 175.102 174.900 -0.241 0.000 1.301 35 G CA -0.123 44.881 45.100 -0.159 0.000 0.974 35 G HN 0.045 8.300 8.290 -0.060 0.000 0.547 36 C N 0.832 119.959 119.300 -0.290 0.000 2.639 36 C HA 0.054 4.328 4.460 -0.310 0.000 0.360 36 C C 1.125 176.151 174.990 0.061 0.000 1.351 36 C CA -0.047 58.838 59.018 -0.222 0.000 2.408 36 C CB 0.447 28.034 27.740 -0.255 0.000 2.517 36 C HN -0.015 7.867 8.230 -0.359 0.132 0.696 37 W N 0.356 121.676 121.300 0.033 0.000 2.893 37 W HA 0.239 4.943 4.660 0.073 0.000 0.253 37 W C 0.895 177.494 176.519 0.134 0.000 1.171 37 W CA 0.723 58.124 57.345 0.094 0.000 1.480 37 W CB 0.273 29.823 29.460 0.150 0.000 0.963 37 W HN 0.322 8.609 8.180 0.179 0.000 0.637 38 K N -1.282 119.341 120.400 0.371 0.000 1.969 38 K HA -0.286 4.233 4.320 0.332 0.000 0.216 38 K C 1.213 177.935 176.600 0.204 0.000 1.048 38 K CA 2.359 58.814 56.287 0.280 0.000 0.948 38 K CB -0.139 32.484 32.500 0.206 0.000 0.726 38 K HN -0.278 8.169 8.250 0.329 0.000 0.442 39 C N -6.480 112.932 119.300 0.187 0.000 2.518 39 C HA 0.320 4.853 4.460 0.123 0.000 0.283 39 C C 0.879 175.944 174.990 0.125 0.000 1.351 39 C CA -0.433 58.673 59.018 0.148 0.000 1.745 39 C CB 1.784 29.619 27.740 0.159 0.000 2.107 39 C HN -0.155 8.202 8.230 0.213 0.000 0.502 40 G N 1.218 110.089 108.800 0.118 0.000 2.168 40 G HA2 -0.299 3.866 3.960 0.113 0.000 0.197 40 G HA3 -0.299 3.713 3.960 0.087 0.000 0.197 40 G C -0.773 174.126 174.900 -0.002 0.000 0.997 40 G CA -0.312 44.835 45.100 0.079 0.000 0.658 40 G HN -0.446 7.925 8.290 0.134 0.000 0.513 41 K N 1.060 121.426 120.400 -0.057 0.000 2.144 41 K HA 0.233 4.530 4.320 -0.039 0.000 0.270 41 K C -0.233 176.166 176.600 -0.335 0.000 1.005 41 K CA -1.149 55.078 56.287 -0.100 0.000 0.932 41 K CB 1.303 33.854 32.500 0.085 0.000 1.021 41 K HN -0.763 7.483 8.250 -0.006 0.000 0.462 42 E N 1.692 121.784 120.200 -0.181 0.000 2.385 42 E HA -0.029 4.179 4.350 -0.236 0.000 0.254 42 E C 1.494 178.006 176.600 -0.147 0.000 1.228 42 E CA 0.068 56.363 56.400 -0.175 0.000 0.956 42 E CB 0.794 30.446 29.700 -0.080 0.000 1.116 42 E HN 0.269 8.578 8.360 -0.084 0.000 0.507 43 G N 0.141 108.884 108.800 -0.095 0.000 2.900 43 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.223 43 G HA3 -0.297 3.678 3.960 0.025 0.000 0.223 43 G C -0.802 174.092 174.900 -0.010 0.000 1.293 43 G CA 0.669 45.755 45.100 -0.024 0.000 0.792 43 G HN 0.532 8.764 8.290 -0.098 0.000 0.527 44 H N 2.052 121.094 119.070 -0.047 0.000 2.595 44 H HA 0.411 4.927 4.556 -0.067 0.000 0.346 44 H C -2.335 172.934 175.328 -0.098 0.000 1.181 44 H CA -2.185 53.825 56.048 -0.064 0.000 1.242 44 H CB 2.273 32.006 29.762 -0.049 0.000 1.652 44 H HN -0.395 7.667 8.280 -0.216 0.089 0.548 45 Q N -1.333 118.451 119.800 -0.026 0.000 2.297 45 Q HA 0.341 4.500 4.340 -0.301 0.000 0.269 45 Q C 1.024 177.003 176.000 -0.034 0.000 1.051 45 Q CA -2.423 53.281 55.803 -0.165 0.000 0.869 45 Q CB 3.250 31.867 28.738 -0.202 0.000 1.346 45 Q HN 0.007 8.324 8.270 0.078 0.000 0.457 46 M N 1.811 121.328 119.600 -0.137 0.000 2.539 46 M HA -0.184 4.352 4.480 0.092 0.000 0.261 46 M C -0.046 176.232 176.300 -0.036 0.000 1.069 46 M CA 3.032 58.322 55.300 -0.017 0.000 1.081 46 M CB -0.118 32.496 32.600 0.024 0.000 1.412 46 M HN 0.644 8.734 8.290 -0.333 0.000 0.482 47 K N -2.906 117.450 120.400 -0.072 0.000 2.166 47 K HA -0.087 4.193 4.320 -0.066 0.000 0.201 47 K C 0.815 177.391 176.600 -0.040 0.000 1.052 47 K CA 1.577 57.826 56.287 -0.065 0.000 0.969 47 K CB -0.560 31.893 32.500 -0.078 0.000 0.761 47 K HN -0.064 8.049 8.250 -0.102 0.076 0.459 48 D N -0.135 120.253 120.400 -0.019 0.000 2.234 48 D HA -0.039 4.578 4.640 -0.038 0.000 0.205 48 D C -0.153 176.104 176.300 -0.073 0.000 0.962 48 D CA 1.179 55.166 54.000 -0.020 0.000 0.855 48 D CB 0.577 41.392 40.800 0.025 0.000 0.951 48 D HN -0.544 7.729 8.370 -0.013 0.089 0.500 49 C N 0.356 119.644 119.300 -0.021 0.000 2.563 49 C HA -0.166 4.013 4.460 -0.664 -0.118 0.411 49 C C -0.457 174.444 174.990 -0.148 0.000 1.386 49 C CA 0.805 59.725 59.018 -0.162 0.000 1.703 49 C CB -0.476 27.326 27.740 0.102 0.000 2.596 49 C HN -0.283 7.877 8.230 0.087 0.122 0.605 50 T N 5.148 119.574 114.554 -0.212 0.000 4.168 50 T HA 0.073 4.379 4.350 -0.074 0.000 0.322 50 T C -0.220 174.416 174.700 -0.107 0.000 0.896 50 T CA -0.236 61.791 62.100 -0.122 0.000 0.949 50 T CB 0.347 69.149 68.868 -0.109 0.000 1.125 50 T HN 0.047 8.065 8.240 -0.369 0.000 0.504 51 E N 2.267 122.403 120.200 -0.107 0.000 2.017 51 E HA -0.216 4.089 4.350 -0.075 0.000 0.193 51 E C 0.291 176.875 176.600 -0.027 0.000 0.997 51 E CA 0.996 57.359 56.400 -0.061 0.000 0.804 51 E CB -0.233 29.454 29.700 -0.020 0.000 0.757 51 E HN -0.083 8.201 8.360 -0.127 0.000 0.448 52 R N -0.943 119.551 120.500 -0.010 0.000 3.079 52 R HA -0.424 3.922 4.340 0.010 0.000 0.254 52 R C -1.089 175.213 176.300 0.003 0.000 0.900 52 R CA -0.069 56.031 56.100 -0.000 0.000 0.641 52 R CB -1.931 28.364 30.300 -0.008 0.000 1.307 52 R HN 0.298 8.565 8.270 -0.005 0.000 0.477 53 Q N 0.000 119.807 119.800 0.011 0.000 2.315 53 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 53 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 53 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 53 Q HN 0.000 8.281 8.270 0.018 0.000 0.481