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 2h8p_1_D DATA FIRST_RESID 80 DATA SEQUENCE DLYPVTLWGR LVAVVVMVAG ITSFGLVTAA LATWFVGREQ ERR 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 80 D HA 0.000 nan 4.640 nan 0.000 0.175 80 D C 0.000 176.317 176.300 0.028 0.000 2.045 80 D CA 0.000 54.047 54.000 0.078 0.000 0.868 80 D CB 0.000 40.824 40.800 0.040 0.000 0.688 81 L N 0.629 121.876 121.223 0.040 0.000 2.434 81 L HA 0.733 5.073 4.340 -0.000 0.000 0.260 81 L C -1.625 175.217 176.870 -0.046 0.000 0.983 81 L CA -1.186 53.577 54.840 -0.128 0.000 0.820 81 L CB 2.238 44.255 42.059 -0.070 0.000 1.361 81 L HN 0.133 nan 8.230 nan 0.000 0.410 82 Y N 0.529 120.836 120.300 0.013 0.000 2.662 82 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 82 Y C -2.920 172.988 175.900 0.015 0.000 1.185 82 Y CA -2.134 55.974 58.100 0.013 0.000 1.074 82 Y CB -0.088 38.378 38.460 0.010 0.000 1.330 82 Y HN 0.349 nan 8.280 nan 0.000 0.458 83 P HA 0.302 nan 4.420 nan 0.000 0.279 83 P C 0.295 177.699 177.300 0.173 0.000 1.239 83 P CA -0.383 62.789 63.100 0.121 0.000 0.789 83 P CB 2.295 34.055 31.700 0.100 0.000 0.933 84 V N -0.938 119.039 119.914 0.106 0.000 3.605 84 V HA 0.144 4.264 4.120 -0.000 0.000 0.284 84 V C 0.866 177.000 176.094 0.066 0.000 1.386 84 V CA 0.692 63.057 62.300 0.108 0.000 1.053 84 V CB -0.507 31.372 31.823 0.094 0.000 0.857 84 V HN 0.719 nan 8.190 nan 0.000 0.436 85 T N -2.080 112.511 114.554 0.062 0.000 2.944 85 T HA 0.532 4.882 4.350 -0.000 0.000 0.284 85 T C 0.865 175.575 174.700 0.017 0.000 1.010 85 T CA 0.136 62.268 62.100 0.053 0.000 1.025 85 T CB 2.226 71.151 68.868 0.095 0.000 1.079 85 T HN 0.170 nan 8.240 nan 0.000 0.516 86 L N 0.093 121.290 121.223 -0.044 0.000 2.012 86 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 86 L C 2.078 178.786 176.870 -0.270 0.000 1.073 86 L CA 1.597 56.318 54.840 -0.199 0.000 0.748 86 L CB -1.072 40.790 42.059 -0.329 0.000 0.891 86 L HN 0.843 nan 8.230 nan 0.000 0.431 87 W N -0.281 121.028 121.300 0.015 0.000 2.436 87 W HA 0.114 4.774 4.660 -0.000 0.000 0.284 87 W C 2.457 178.985 176.519 0.015 0.000 1.225 87 W CA 0.932 58.285 57.345 0.013 0.000 1.271 87 W CB -0.711 28.755 29.460 0.009 0.000 1.114 87 W HN 0.289 nan 8.180 nan 0.000 0.559 88 G N 0.383 109.299 108.800 0.193 0.000 2.408 88 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 88 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 88 G C 1.519 176.472 174.900 0.087 0.000 1.150 88 G CA 0.574 45.752 45.100 0.130 0.000 0.776 88 G HN 0.177 nan 8.290 nan 0.000 0.542 89 R N -0.284 120.243 120.500 0.046 0.000 2.092 89 R HA 0.154 4.494 4.340 -0.000 0.000 0.231 89 R C 2.541 178.844 176.300 0.004 0.000 1.119 89 R CA 0.603 56.714 56.100 0.019 0.000 0.970 89 R CB -0.394 29.898 30.300 -0.014 0.000 0.864 89 R HN 0.305 nan 8.270 nan 0.000 0.440 90 L N 0.162 121.371 121.223 -0.024 0.000 2.083 90 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 90 L C 2.297 179.203 176.870 0.060 0.000 1.083 90 L CA 0.884 55.714 54.840 -0.017 0.000 0.752 90 L CB -0.354 41.658 42.059 -0.078 0.000 0.899 90 L HN 0.041 nan 8.230 nan 0.000 0.433 91 V N -0.036 119.941 119.914 0.104 0.000 2.427 91 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 91 V C 2.739 178.873 176.094 0.068 0.000 1.051 91 V CA 1.689 64.050 62.300 0.102 0.000 1.048 91 V CB -0.681 31.211 31.823 0.114 0.000 0.666 91 V HN 0.475 nan 8.190 nan 0.000 0.456 92 A N -0.203 122.653 122.820 0.061 0.000 1.908 92 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 92 A C 2.384 179.993 177.584 0.042 0.000 1.181 92 A CA 2.184 54.253 52.037 0.053 0.000 0.627 92 A CB -0.729 18.304 19.000 0.055 0.000 0.818 92 A HN 0.340 nan 8.150 nan 0.000 0.445 93 V N -0.392 119.541 119.914 0.031 0.000 2.407 93 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 93 V C 2.559 178.670 176.094 0.028 0.000 1.055 93 V CA 1.925 64.238 62.300 0.023 0.000 1.049 93 V CB -0.639 31.188 31.823 0.007 0.000 0.662 93 V HN 0.387 nan 8.190 nan 0.000 0.455 94 V N -0.468 119.467 119.914 0.035 0.000 2.358 94 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 94 V C 2.398 178.511 176.094 0.031 0.000 1.047 94 V CA 1.778 64.098 62.300 0.034 0.000 1.035 94 V CB -0.319 31.531 31.823 0.044 0.000 0.658 94 V HN 0.404 nan 8.190 nan 0.000 0.452 95 V N -0.304 119.632 119.914 0.037 0.000 2.261 95 V HA -0.356 3.764 4.120 -0.000 0.000 0.246 95 V C 2.393 178.513 176.094 0.044 0.000 1.047 95 V CA 2.549 64.871 62.300 0.037 0.000 1.015 95 V CB -0.626 31.224 31.823 0.045 0.000 0.642 95 V HN 0.452 nan 8.190 nan 0.000 0.446 96 M N -0.544 119.084 119.600 0.047 0.000 2.082 96 M HA -0.209 4.271 4.480 -0.000 0.000 0.258 96 M C 2.224 178.555 176.300 0.052 0.000 1.071 96 M CA 1.960 57.292 55.300 0.054 0.000 1.103 96 M CB -0.766 31.860 32.600 0.042 0.000 1.307 96 M HN 0.221 nan 8.290 nan 0.000 0.409 97 V N 0.352 120.287 119.914 0.035 0.000 2.407 97 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 97 V C 2.631 178.737 176.094 0.019 0.000 1.055 97 V CA 1.990 64.307 62.300 0.028 0.000 1.049 97 V CB -1.202 30.632 31.823 0.019 0.000 0.662 97 V HN 0.552 nan 8.190 nan 0.000 0.455 98 A N 0.353 123.179 122.820 0.011 0.000 1.898 98 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 98 A C 2.406 179.967 177.584 -0.038 0.000 1.181 98 A CA 1.858 53.886 52.037 -0.016 0.000 0.620 98 A CB -1.109 17.879 19.000 -0.019 0.000 0.819 98 A HN 0.518 nan 8.150 nan 0.000 0.442 99 G N -0.054 108.750 108.800 0.006 0.000 2.402 99 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 99 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 99 G C 1.515 176.494 174.900 0.132 0.000 1.162 99 G CA 1.050 46.166 45.100 0.025 0.000 0.777 99 G HN 0.458 nan 8.290 nan 0.000 0.539 100 I N 0.951 121.607 120.570 0.144 0.000 2.286 100 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 100 I C 2.943 179.118 176.117 0.096 0.000 1.115 100 I CA 1.373 62.767 61.300 0.157 0.000 1.392 100 I CB -0.319 37.737 38.000 0.095 0.000 1.065 100 I HN 0.091 nan 8.210 nan 0.000 0.418 101 T N -0.213 114.361 114.554 0.033 0.000 2.777 101 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 101 T C 2.136 176.817 174.700 -0.033 0.000 1.040 101 T CA 1.689 63.791 62.100 0.003 0.000 1.141 101 T CB -0.126 68.735 68.868 -0.012 0.000 0.868 101 T HN 0.272 nan 8.240 nan 0.000 0.444 102 S N 1.002 116.636 115.700 -0.110 0.000 2.356 102 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 102 S C 1.717 176.198 174.600 -0.199 0.000 1.032 102 S CA 1.092 59.165 58.200 -0.211 0.000 1.005 102 S CB -0.535 62.438 63.200 -0.378 0.000 0.867 102 S HN 0.482 nan 8.310 nan 0.000 0.449 103 F N 1.654 121.602 119.950 -0.003 0.000 2.234 103 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 103 F C 2.603 178.401 175.800 -0.004 0.000 1.087 103 F CA 0.653 58.651 58.000 -0.003 0.000 1.340 103 F CB -0.639 38.362 39.000 0.002 0.000 1.031 103 F HN 0.312 nan 8.300 nan 0.000 0.500 104 G N -0.226 108.662 108.800 0.147 0.000 2.403 104 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 104 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 104 G C 1.534 176.461 174.900 0.044 0.000 1.154 104 G CA 0.377 45.528 45.100 0.086 0.000 0.784 104 G HN 0.191 nan 8.290 nan 0.000 0.538 105 L N 0.723 121.955 121.223 0.015 0.000 2.083 105 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 105 L C 2.990 179.855 176.870 -0.007 0.000 1.083 105 L CA 1.052 55.887 54.840 -0.007 0.000 0.752 105 L CB -0.325 41.714 42.059 -0.032 0.000 0.899 105 L HN 0.101 nan 8.230 nan 0.000 0.433 106 V N -1.320 118.597 119.914 0.005 0.000 2.307 106 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 106 V C 2.413 178.512 176.094 0.009 0.000 1.045 106 V CA 2.118 64.422 62.300 0.007 0.000 1.024 106 V CB -0.968 30.882 31.823 0.045 0.000 0.651 106 V HN 0.472 nan 8.190 nan 0.000 0.449 107 T N 0.657 115.233 114.554 0.037 0.000 2.720 107 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 107 T C 2.009 176.704 174.700 -0.008 0.000 1.037 107 T CA 1.780 63.892 62.100 0.020 0.000 1.144 107 T CB -0.442 68.452 68.868 0.044 0.000 0.864 107 T HN 0.574 nan 8.240 nan 0.000 0.444 108 A N 0.963 123.784 122.820 0.002 0.000 2.015 108 A HA 0.294 4.614 4.320 -0.000 0.000 0.219 108 A C 2.521 180.097 177.584 -0.015 0.000 1.163 108 A CA 1.547 53.582 52.037 -0.002 0.000 0.646 108 A CB -0.743 18.261 19.000 0.005 0.000 0.806 108 A HN 0.506 nan 8.150 nan 0.000 0.448 109 A N -0.400 122.405 122.820 -0.025 0.000 1.970 109 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 109 A C 1.999 179.557 177.584 -0.043 0.000 1.170 109 A CA 1.012 53.031 52.037 -0.030 0.000 0.645 109 A CB -0.410 18.563 19.000 -0.046 0.000 0.816 109 A HN 0.442 nan 8.150 nan 0.000 0.447 110 L N -0.913 120.247 121.223 -0.105 0.000 2.291 110 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 110 L C 2.907 179.509 176.870 -0.447 0.000 1.120 110 L CA 0.755 55.426 54.840 -0.282 0.000 0.799 110 L CB -0.387 41.480 42.059 -0.320 0.000 0.925 110 L HN 0.422 nan 8.230 nan 0.000 0.446 111 A N -0.214 122.503 122.820 -0.173 0.000 1.874 111 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 111 A C 2.362 179.956 177.584 0.016 0.000 1.189 111 A CA 1.894 53.895 52.037 -0.060 0.000 0.615 111 A CB -0.790 18.212 19.000 0.004 0.000 0.830 111 A HN 0.306 nan 8.150 nan 0.000 0.443 112 T N -1.277 113.296 114.554 0.032 0.000 2.759 112 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 112 T C 1.502 176.297 174.700 0.158 0.000 1.042 112 T CA 1.547 63.694 62.100 0.078 0.000 1.140 112 T CB -0.324 68.581 68.868 0.061 0.000 0.864 112 T HN 0.718 nan 8.240 nan 0.000 0.455 113 W N 1.628 122.885 121.300 -0.071 0.000 2.354 113 W HA -0.032 4.628 4.660 -0.000 0.000 0.315 113 W C 1.525 178.139 176.519 0.158 0.000 1.206 113 W CA 0.450 57.789 57.345 -0.010 0.000 1.290 113 W CB -0.853 28.550 29.460 -0.095 0.000 1.152 113 W HN 0.146 nan 8.180 nan 0.000 0.489 114 F N 0.249 120.124 119.950 -0.125 0.000 2.171 114 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 114 F C 2.435 178.141 175.800 -0.157 0.000 1.090 114 F CA 1.267 59.091 58.000 -0.292 0.000 1.293 114 F CB -1.605 37.281 39.000 -0.190 0.000 1.013 114 F HN -0.262 nan 8.300 nan 0.000 0.486 115 V N -0.056 119.942 119.914 0.139 0.000 2.358 115 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 115 V C 2.694 178.819 176.094 0.052 0.000 1.047 115 V CA 1.926 64.272 62.300 0.075 0.000 1.035 115 V CB -1.424 30.441 31.823 0.069 0.000 0.658 115 V HN 0.420 nan 8.190 nan 0.000 0.452 116 G N -0.116 108.729 108.800 0.075 0.000 2.421 116 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 116 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 116 G C 1.675 176.601 174.900 0.043 0.000 1.171 116 G CA 0.382 45.526 45.100 0.073 0.000 0.775 116 G HN 0.316 nan 8.290 nan 0.000 0.543 117 R N 0.341 120.845 120.500 0.007 0.000 2.148 117 R HA 0.014 4.354 4.340 -0.000 0.000 0.223 117 R C 2.247 178.510 176.300 -0.061 0.000 1.088 117 R CA 1.089 57.164 56.100 -0.041 0.000 0.985 117 R CB -0.406 29.802 30.300 -0.154 0.000 0.880 117 R HN 0.454 nan 8.270 nan 0.000 0.451 118 E N 0.834 120.997 120.200 -0.061 0.000 2.274 118 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 118 E C 1.317 177.898 176.600 -0.031 0.000 0.996 118 E CA 0.930 57.293 56.400 -0.062 0.000 0.840 118 E CB 0.160 29.825 29.700 -0.058 0.000 0.772 118 E HN 0.087 nan 8.360 nan 0.000 0.491 119 Q N -0.108 119.685 119.800 -0.011 0.000 2.432 119 Q HA -0.038 4.302 4.340 -0.000 0.000 0.205 119 Q C 1.544 177.543 176.000 -0.001 0.000 0.945 119 Q CA 0.953 56.755 55.803 -0.002 0.000 0.924 119 Q CB 0.196 28.940 28.738 0.011 0.000 1.016 119 Q HN 0.564 nan 8.270 nan 0.000 0.503 120 E N 0.902 121.100 120.200 -0.004 0.000 2.190 120 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 120 E C 1.560 178.154 176.600 -0.010 0.000 0.978 120 E CA 0.013 56.413 56.400 0.000 0.000 0.839 120 E CB 0.247 29.952 29.700 0.009 0.000 0.787 120 E HN 0.052 nan 8.360 nan 0.000 0.473 121 R N 0.446 120.932 120.500 -0.024 0.000 2.328 121 R HA 0.097 4.437 4.340 -0.000 0.000 0.200 121 R C 0.146 176.431 176.300 -0.025 0.000 0.983 121 R CA 0.165 56.247 56.100 -0.030 0.000 1.062 121 R CB 0.183 30.453 30.300 -0.051 0.000 0.956 121 R HN 0.038 nan 8.270 nan 0.000 0.479 122 R N 0.000 120.489 120.500 -0.018 0.000 2.786 122 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 122 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 122 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535