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 1bh8_1_A DATA FIRST_RESID 31 DATA SEQUENCE LFSKELRCMM YGFGDDQNPY TESVDILEDL VIEFITEMTH KAMSI 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.547 176.870 -0.538 0.000 1.165 31 L CA 0.000 54.504 54.840 -0.561 0.000 0.813 31 L CB 0.000 41.477 42.059 -0.971 0.000 0.961 32 F N -1.241 118.725 119.950 0.025 0.000 2.746 32 F HA 0.382 4.907 4.527 -0.002 0.000 0.320 32 F C 2.095 177.913 175.800 0.030 0.000 1.097 32 F CA 0.372 58.390 58.000 0.029 0.000 1.195 32 F CB -0.259 38.764 39.000 0.037 0.000 1.056 32 F HN -0.043 nan 8.300 nan 0.000 0.562 33 S N 0.497 116.279 115.700 0.137 0.000 2.448 33 S HA -0.297 4.171 4.470 -0.004 0.000 0.247 33 S C 2.163 176.816 174.600 0.089 0.000 1.033 33 S CA 2.073 60.332 58.200 0.098 0.000 1.003 33 S CB -0.168 63.061 63.200 0.049 0.000 0.786 33 S HN 0.500 nan 8.310 nan 0.000 0.495 34 K N -0.865 119.591 120.400 0.093 0.000 2.313 34 K HA 0.123 4.440 4.320 -0.004 0.000 0.197 34 K C 1.678 178.323 176.600 0.074 0.000 1.061 34 K CA 0.609 56.936 56.287 0.067 0.000 0.980 34 K CB 0.155 32.685 32.500 0.049 0.000 0.888 34 K HN 0.212 nan 8.250 nan 0.000 0.502 35 E N 0.636 120.900 120.200 0.107 0.000 2.190 35 E HA -0.077 4.271 4.350 -0.004 0.000 0.191 35 E C 1.452 178.103 176.600 0.084 0.000 0.978 35 E CA 0.362 56.815 56.400 0.088 0.000 0.839 35 E CB 0.069 29.827 29.700 0.097 0.000 0.787 35 E HN 0.079 nan 8.360 nan 0.000 0.473 36 L N 0.781 122.076 121.223 0.120 0.000 2.291 36 L HA 0.031 4.368 4.340 -0.004 0.000 0.214 36 L C 2.093 179.027 176.870 0.106 0.000 1.120 36 L CA 1.422 56.328 54.840 0.110 0.000 0.799 36 L CB -0.059 42.096 42.059 0.159 0.000 0.925 36 L HN -0.054 nan 8.230 nan 0.000 0.446 37 R N -1.680 118.876 120.500 0.094 0.000 2.090 37 R HA -0.105 4.233 4.340 -0.004 0.000 0.228 37 R C 2.017 178.363 176.300 0.076 0.000 1.110 37 R CA 1.586 57.732 56.100 0.076 0.000 0.973 37 R CB -0.422 29.908 30.300 0.051 0.000 0.869 37 R HN 0.456 nan 8.270 nan 0.000 0.440 38 C N 0.285 119.625 119.300 0.067 0.000 2.522 38 C HA 0.136 4.594 4.460 -0.004 0.000 0.271 38 C C 2.217 177.265 174.990 0.097 0.000 1.425 38 C CA 0.081 59.146 59.018 0.078 0.000 1.751 38 C CB -0.746 27.022 27.740 0.046 0.000 1.775 38 C HN 0.587 nan 8.230 nan 0.000 0.557 39 M N -0.516 119.137 119.600 0.090 0.000 2.486 39 M HA 0.106 4.584 4.480 -0.004 0.000 0.264 39 M C 1.929 178.334 176.300 0.175 0.000 1.125 39 M CA 1.226 56.574 55.300 0.080 0.000 1.144 39 M CB -0.047 32.619 32.600 0.110 0.000 1.353 39 M HN 0.251 nan 8.290 nan 0.000 0.466 40 M N -1.021 118.692 119.600 0.188 0.000 2.319 40 M HA -0.139 4.338 4.480 -0.004 0.000 0.265 40 M C 1.930 178.354 176.300 0.206 0.000 1.068 40 M CA 1.283 56.711 55.300 0.212 0.000 1.118 40 M CB -0.489 32.199 32.600 0.148 0.000 1.395 40 M HN 0.324 nan 8.290 nan 0.000 0.435 41 Y N 1.119 121.433 120.300 0.024 0.000 2.184 41 Y HA 0.008 4.560 4.550 0.003 0.000 0.290 41 Y C 2.268 178.138 175.900 -0.050 0.000 1.129 41 Y CA 1.592 59.685 58.100 -0.012 0.000 1.144 41 Y CB -0.854 37.587 38.460 -0.031 0.000 0.995 41 Y HN 0.139 nan 8.280 nan 0.000 0.513 42 G N -1.415 107.273 108.800 -0.186 0.000 2.586 42 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.215 42 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.215 42 G C 0.856 175.456 174.900 -0.499 0.000 1.128 42 G CA 0.533 45.368 45.100 -0.442 0.000 0.774 42 G HN 0.412 nan 8.290 nan 0.000 0.543 43 F N -0.610 119.279 119.950 -0.101 0.000 2.682 43 F HA 0.393 4.914 4.527 -0.011 0.000 0.308 43 F C 1.742 177.495 175.800 -0.079 0.000 1.093 43 F CA -0.115 57.838 58.000 -0.079 0.000 1.244 43 F CB 1.045 40.016 39.000 -0.048 0.000 1.052 43 F HN 0.187 nan 8.300 nan 0.000 0.573 44 G N -0.088 108.735 108.800 0.037 0.000 2.183 44 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.168 44 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.168 44 G C -0.123 174.800 174.900 0.039 0.000 1.008 44 G CA -0.073 45.032 45.100 0.010 0.000 0.677 44 G HN 0.256 nan 8.290 nan 0.000 0.498 45 D N 0.361 120.810 120.400 0.080 0.000 2.478 45 D HA 0.480 5.118 4.640 -0.004 0.000 0.269 45 D C 0.401 176.778 176.300 0.129 0.000 1.232 45 D CA -0.285 53.769 54.000 0.090 0.000 1.059 45 D CB 0.935 41.795 40.800 0.100 0.000 1.104 45 D HN 0.067 nan 8.370 nan 0.000 0.566 46 D N -0.886 119.557 120.400 0.073 0.000 2.368 46 D HA -0.004 4.633 4.640 -0.004 0.000 0.240 46 D C 0.655 177.025 176.300 0.117 0.000 1.169 46 D CA 0.223 54.259 54.000 0.060 0.000 0.906 46 D CB 0.693 41.445 40.800 -0.079 0.000 1.187 46 D HN 0.270 nan 8.370 nan 0.000 0.435 47 Q N 1.837 121.650 119.800 0.023 0.000 2.515 47 Q HA -0.127 4.211 4.340 -0.004 0.000 0.212 47 Q C -0.271 175.573 176.000 -0.260 0.000 0.970 47 Q CA 0.675 56.239 55.803 -0.398 0.000 0.941 47 Q CB -0.073 28.296 28.738 -0.615 0.000 0.998 47 Q HN 0.486 nan 8.270 nan 0.000 0.518 48 N N 0.929 119.546 118.700 -0.138 0.000 2.752 48 N HA 0.248 4.986 4.740 -0.004 0.000 0.260 48 N C -2.718 172.715 175.510 -0.128 0.000 1.562 48 N CA -1.657 51.319 53.050 -0.122 0.000 0.788 48 N CB 0.996 39.411 38.487 -0.120 0.000 1.192 48 N HN 0.052 nan 8.380 nan 0.000 0.503 49 P HA -0.046 nan 4.420 nan 0.000 0.267 49 P C -0.737 176.543 177.300 -0.033 0.000 1.200 49 P CA 0.197 63.257 63.100 -0.066 0.000 0.772 49 P CB 0.628 32.343 31.700 0.025 0.000 0.855 50 Y N 0.799 121.115 120.300 0.026 0.000 2.677 50 Y HA -0.054 4.494 4.550 -0.003 0.000 0.335 50 Y C 2.431 178.344 175.900 0.021 0.000 1.162 50 Y CA 0.791 58.903 58.100 0.020 0.000 1.483 50 Y CB -0.379 38.092 38.460 0.019 0.000 1.209 50 Y HN 0.454 nan 8.280 nan 0.000 0.528 51 T N 1.566 116.231 114.554 0.185 0.000 2.685 51 T HA -0.286 4.061 4.350 -0.004 0.000 0.268 51 T C 1.637 176.397 174.700 0.100 0.000 1.034 51 T CA 2.313 64.479 62.100 0.110 0.000 1.149 51 T CB 0.124 69.039 68.868 0.078 0.000 0.860 51 T HN 0.721 nan 8.240 nan 0.000 0.449 52 E N 1.126 121.384 120.200 0.097 0.000 2.055 52 E HA -0.116 4.231 4.350 -0.004 0.000 0.209 52 E C 2.664 179.302 176.600 0.064 0.000 1.036 52 E CA 1.982 58.411 56.400 0.049 0.000 0.849 52 E CB -0.860 28.834 29.700 -0.010 0.000 0.767 52 E HN 0.475 nan 8.360 nan 0.000 0.461 53 S N -0.256 115.505 115.700 0.102 0.000 2.400 53 S HA -0.119 4.349 4.470 -0.004 0.000 0.232 53 S C 2.019 176.671 174.600 0.086 0.000 1.025 53 S CA 1.029 59.287 58.200 0.097 0.000 0.993 53 S CB -0.198 63.086 63.200 0.140 0.000 0.808 53 S HN 0.061 nan 8.310 nan 0.000 0.478 54 V N 1.953 121.924 119.914 0.094 0.000 2.759 54 V HA -0.147 3.970 4.120 -0.004 0.000 0.256 54 V C 1.677 177.819 176.094 0.081 0.000 1.080 54 V CA 1.549 63.902 62.300 0.088 0.000 1.101 54 V CB -0.764 31.111 31.823 0.087 0.000 0.698 54 V HN 0.359 nan 8.190 nan 0.000 0.477 55 D N 0.310 120.750 120.400 0.066 0.000 2.110 55 D HA -0.025 4.612 4.640 -0.004 0.000 0.202 55 D C 2.081 178.414 176.300 0.054 0.000 0.975 55 D CA 1.037 55.069 54.000 0.054 0.000 0.839 55 D CB -0.190 40.633 40.800 0.038 0.000 0.996 55 D HN 0.317 nan 8.370 nan 0.000 0.464 56 I N 0.644 121.242 120.570 0.048 0.000 2.248 56 I HA -0.240 3.928 4.170 -0.004 0.000 0.248 56 I C 2.379 178.526 176.117 0.049 0.000 1.107 56 I CA 0.771 62.096 61.300 0.042 0.000 1.373 56 I CB -0.153 37.868 38.000 0.034 0.000 1.055 56 I HN 0.073 nan 8.210 nan 0.000 0.418 57 L N 0.565 121.823 121.223 0.057 0.000 2.056 57 L HA -0.226 4.112 4.340 -0.004 0.000 0.207 57 L C 2.611 179.535 176.870 0.090 0.000 1.078 57 L CA 1.525 56.400 54.840 0.058 0.000 0.749 57 L CB -0.286 41.810 42.059 0.061 0.000 0.901 57 L HN 0.295 nan 8.230 nan 0.000 0.433 58 E N -0.264 120.009 120.200 0.121 0.000 2.153 58 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 58 E C 1.507 178.201 176.600 0.157 0.000 0.988 58 E CA 1.418 57.930 56.400 0.188 0.000 0.811 58 E CB 0.154 29.953 29.700 0.165 0.000 0.746 58 E HN 0.516 nan 8.360 nan 0.000 0.466 59 D N 0.672 121.132 120.400 0.100 0.000 2.077 59 D HA -0.157 4.480 4.640 -0.004 0.000 0.196 59 D C 2.202 178.561 176.300 0.098 0.000 0.986 59 D CA 0.877 54.928 54.000 0.084 0.000 0.829 59 D CB -0.450 40.384 40.800 0.057 0.000 0.983 59 D HN 0.246 nan 8.370 nan 0.000 0.453 60 L N 0.758 122.028 121.223 0.079 0.000 2.103 60 L HA -0.220 4.118 4.340 -0.004 0.000 0.215 60 L C 2.550 179.491 176.870 0.119 0.000 1.080 60 L CA 0.879 55.762 54.840 0.072 0.000 0.764 60 L CB -0.586 41.486 42.059 0.022 0.000 0.890 60 L HN -0.031 nan 8.230 nan 0.000 0.435 61 V N -0.299 119.693 119.914 0.131 0.000 2.346 61 V HA -0.218 3.899 4.120 -0.004 0.000 0.244 61 V C 2.274 178.514 176.094 0.242 0.000 1.037 61 V CA 1.565 63.978 62.300 0.188 0.000 1.029 61 V CB -0.236 31.673 31.823 0.144 0.000 0.663 61 V HN 0.302 nan 8.190 nan 0.000 0.454 62 I N 0.266 120.968 120.570 0.220 0.000 2.286 62 I HA -0.262 3.906 4.170 -0.004 0.000 0.248 62 I C 2.605 178.794 176.117 0.121 0.000 1.115 62 I CA 1.922 63.330 61.300 0.181 0.000 1.392 62 I CB -0.281 37.801 38.000 0.137 0.000 1.065 62 I HN 0.469 nan 8.210 nan 0.000 0.418 63 E N 1.103 121.379 120.200 0.127 0.000 2.028 63 E HA -0.261 4.086 4.350 -0.004 0.000 0.191 63 E C 2.255 178.930 176.600 0.125 0.000 0.988 63 E CA 1.244 57.707 56.400 0.105 0.000 0.799 63 E CB -0.171 29.593 29.700 0.107 0.000 0.755 63 E HN 0.328 nan 8.360 nan 0.000 0.447 64 F N 1.929 121.890 119.950 0.018 0.000 2.043 64 F HA -0.257 4.268 4.527 -0.003 0.000 0.297 64 F C 2.099 177.898 175.800 -0.001 0.000 1.121 64 F CA 1.874 59.878 58.000 0.007 0.000 1.199 64 F CB -0.552 38.449 39.000 0.001 0.000 0.968 64 F HN 0.041 nan 8.300 nan 0.000 0.478 65 I N -0.328 120.203 120.570 -0.064 0.000 2.113 65 I HA -0.444 3.724 4.170 -0.004 0.000 0.242 65 I C 2.303 178.291 176.117 -0.215 0.000 1.064 65 I CA 2.107 63.298 61.300 -0.181 0.000 1.320 65 I CB -1.129 36.869 38.000 -0.004 0.000 1.028 65 I HN 0.235 nan 8.210 nan 0.000 0.406 66 T N 0.001 114.472 114.554 -0.139 0.000 2.597 66 T HA -0.304 4.043 4.350 -0.004 0.000 0.267 66 T C 1.731 176.286 174.700 -0.241 0.000 1.053 66 T CA 2.159 64.135 62.100 -0.208 0.000 1.165 66 T CB -0.374 68.412 68.868 -0.138 0.000 0.863 66 T HN 0.377 nan 8.240 nan 0.000 0.427 67 E N 1.026 121.145 120.200 -0.135 0.000 2.048 67 E HA -0.187 4.160 4.350 -0.004 0.000 0.202 67 E C 2.175 178.699 176.600 -0.126 0.000 1.021 67 E CA 1.601 57.962 56.400 -0.066 0.000 0.825 67 E CB -0.467 29.207 29.700 -0.044 0.000 0.756 67 E HN 0.283 nan 8.360 nan 0.000 0.454 68 M N 0.291 119.717 119.600 -0.289 0.000 2.082 68 M HA -0.171 4.306 4.480 -0.004 0.000 0.258 68 M C 2.300 178.501 176.300 -0.165 0.000 1.069 68 M CA 2.269 57.398 55.300 -0.286 0.000 1.102 68 M CB -1.544 30.769 32.600 -0.477 0.000 1.336 68 M HN 0.212 nan 8.290 nan 0.000 0.404 69 T N -1.008 113.436 114.554 -0.184 0.000 2.684 69 T HA -0.189 4.158 4.350 -0.004 0.000 0.267 69 T C 1.735 176.398 174.700 -0.061 0.000 1.036 69 T CA 1.704 63.718 62.100 -0.144 0.000 1.148 69 T CB -0.589 68.154 68.868 -0.209 0.000 0.863 69 T HN 0.541 nan 8.240 nan 0.000 0.436 70 H N 0.611 119.647 119.070 -0.057 0.000 2.357 70 H HA 0.038 4.592 4.556 -0.004 0.000 0.301 70 H C 2.496 177.800 175.328 -0.040 0.000 1.082 70 H CA 0.668 56.692 56.048 -0.040 0.000 1.342 70 H CB 0.194 29.936 29.762 -0.032 0.000 1.389 70 H HN 0.073 nan 8.280 nan 0.000 0.511 71 K N 0.665 121.112 120.400 0.077 0.000 2.057 71 K HA -0.083 4.235 4.320 -0.004 0.000 0.207 71 K C 2.354 178.958 176.600 0.007 0.000 1.049 71 K CA 0.987 57.287 56.287 0.022 0.000 0.931 71 K CB -0.378 32.116 32.500 -0.011 0.000 0.714 71 K HN 0.263 nan 8.250 nan 0.000 0.440 72 A N 1.512 124.327 122.820 -0.008 0.000 1.877 72 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 72 A C 2.318 179.903 177.584 0.002 0.000 1.186 72 A CA 1.640 53.669 52.037 -0.012 0.000 0.620 72 A CB -0.458 18.524 19.000 -0.030 0.000 0.822 72 A HN 0.206 nan 8.150 nan 0.000 0.443 73 M N -0.647 118.962 119.600 0.016 0.000 2.080 73 M HA -0.144 4.333 4.480 -0.004 0.000 0.260 73 M C 2.394 178.704 176.300 0.016 0.000 1.068 73 M CA 1.721 57.034 55.300 0.021 0.000 1.109 73 M CB -0.525 32.102 32.600 0.044 0.000 1.342 73 M HN 0.474 nan 8.290 nan 0.000 0.405 74 S N 1.043 116.753 115.700 0.018 0.000 2.484 74 S HA -0.095 4.372 4.470 -0.004 0.000 0.250 74 S C 0.694 175.296 174.600 0.002 0.000 0.995 74 S CA 0.696 58.900 58.200 0.006 0.000 0.967 74 S CB -0.808 62.394 63.200 0.004 0.000 0.752 74 S HN 0.431 nan 8.310 nan 0.000 0.517 75 I N 0.000 120.572 120.570 0.003 0.000 2.984 75 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 75 I CA 0.000 61.300 61.300 0.001 0.000 1.566 75 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494