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 1mbh_1_A DATA FIRST_RESID 90 DATA SEQUENCE LIKGPWTKEE DQRVIELVQK YGPKRWSVIA KHLKGRIGKQ CRERWHNHLN DATA SEQUENCE PE 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 90 L HA 0.000 4.323 4.340 -0.029 0.000 0.249 90 L C 0.000 176.843 176.870 -0.045 0.000 1.165 90 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 90 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 91 I N 1.063 121.595 120.570 -0.063 0.000 3.418 91 I HA 0.201 4.317 4.170 -0.089 0.000 0.279 91 I C 0.405 176.462 176.117 -0.099 0.000 1.143 91 I CA -1.502 59.739 61.300 -0.097 0.000 0.983 91 I CB 0.349 38.263 38.000 -0.144 0.000 1.558 91 I HN 0.046 8.221 8.210 -0.058 0.000 0.766 92 K N 3.393 123.714 120.400 -0.132 0.000 2.408 92 K HA -0.156 4.122 4.320 -0.070 0.000 0.231 92 K C -0.328 176.210 176.600 -0.103 0.000 1.261 92 K CA -0.101 56.123 56.287 -0.106 0.000 1.193 92 K CB -1.307 31.125 32.500 -0.113 0.000 1.431 92 K HN 0.400 8.548 8.250 -0.169 0.000 0.243 93 G N 2.625 111.383 108.800 -0.070 0.000 2.806 93 G HA2 -0.329 3.618 3.960 -0.023 0.000 0.236 93 G HA3 -0.329 3.622 3.960 -0.016 0.000 0.236 93 G C -2.241 172.633 174.900 -0.044 0.000 1.387 93 G CA -0.568 44.510 45.100 -0.037 0.000 0.884 93 G HN 0.061 8.255 8.290 -0.062 0.059 0.560 94 P HA -0.045 4.426 4.420 0.086 0.000 0.230 94 P C -1.658 175.785 177.300 0.238 0.000 1.791 94 P CA -1.061 62.101 63.100 0.105 0.000 1.020 94 P CB -1.557 30.207 31.700 0.107 0.000 1.977 95 W N -1.633 119.686 121.300 0.031 0.000 3.078 95 W HA -0.445 4.394 4.660 0.050 -0.149 0.402 95 W C -0.816 175.720 176.519 0.029 0.000 0.990 95 W CA 0.994 58.364 57.345 0.041 0.000 0.459 95 W CB -0.664 28.831 29.460 0.058 0.000 2.859 95 W HN 0.090 8.115 8.180 -0.153 0.063 0.416 96 T N -3.640 111.104 114.554 0.316 0.000 2.896 96 T HA 0.381 4.823 4.350 0.154 0.000 0.297 96 T C -0.095 174.731 174.700 0.211 0.000 1.108 96 T CA -1.795 60.419 62.100 0.190 0.000 1.004 96 T CB 3.291 72.222 68.868 0.104 0.000 1.159 96 T HN -0.011 8.482 8.240 0.422 0.000 0.499 97 K N 1.831 122.313 120.400 0.136 0.000 2.103 97 K HA -0.363 4.033 4.320 0.126 0.000 0.207 97 K C 1.397 178.078 176.600 0.136 0.000 1.048 97 K CA 4.001 60.360 56.287 0.120 0.000 0.930 97 K CB -0.240 32.306 32.500 0.076 0.000 0.716 97 K HN 0.479 8.791 8.250 0.104 0.000 0.444 98 E N -0.603 119.669 120.200 0.119 0.000 2.051 98 E HA -0.295 4.112 4.350 0.095 0.000 0.192 98 E C 2.180 178.870 176.600 0.151 0.000 0.991 98 E CA 3.198 59.663 56.400 0.109 0.000 0.799 98 E CB -0.674 29.072 29.700 0.077 0.000 0.748 98 E HN 0.029 8.441 8.360 0.104 0.011 0.449 99 E N -0.738 119.576 120.200 0.191 0.000 2.077 99 E HA -0.326 4.137 4.350 0.188 0.000 0.193 99 E C 2.409 179.264 176.600 0.425 0.000 0.989 99 E CA 2.952 59.510 56.400 0.264 0.000 0.800 99 E CB -0.060 29.766 29.700 0.209 0.000 0.746 99 E HN -0.658 7.806 8.360 0.173 0.000 0.452 100 D N -0.517 120.144 120.400 0.435 0.000 2.117 100 D HA -0.313 4.554 4.640 0.378 0.000 0.197 100 D C 2.304 178.764 176.300 0.267 0.000 0.987 100 D CA 3.849 58.055 54.000 0.344 0.000 0.829 100 D CB -0.006 40.929 40.800 0.226 0.000 0.961 100 D HN 0.087 8.694 8.370 0.395 0.000 0.460 101 Q N -0.836 119.087 119.800 0.205 0.000 2.135 101 Q HA -0.342 4.089 4.340 0.153 0.000 0.204 101 Q C 2.262 178.350 176.000 0.147 0.000 0.981 101 Q CA 3.061 58.957 55.803 0.155 0.000 0.856 101 Q CB -0.396 28.410 28.738 0.113 0.000 0.902 101 Q HN 0.162 8.366 8.270 0.195 0.183 0.425 102 R N -1.475 119.124 120.500 0.166 0.000 2.066 102 R HA -0.312 4.088 4.340 0.099 0.000 0.232 102 R C 2.428 178.819 176.300 0.151 0.000 1.131 102 R CA 3.244 59.431 56.100 0.145 0.000 0.955 102 R CB -0.378 30.019 30.300 0.162 0.000 0.851 102 R HN -0.726 7.557 8.270 0.192 0.102 0.432 103 V N 0.735 120.781 119.914 0.220 0.000 2.287 103 V HA -0.488 3.731 4.120 0.164 0.000 0.248 103 V C 1.885 177.962 176.094 -0.028 0.000 1.053 103 V CA 4.460 66.858 62.300 0.164 0.000 1.027 103 V CB -0.491 31.498 31.823 0.278 0.000 0.646 103 V HN -0.474 7.829 8.190 0.295 0.064 0.447 104 I N -0.724 119.917 120.570 0.118 0.000 2.118 104 I HA -0.654 3.582 4.170 0.110 0.000 0.241 104 I C 1.996 178.112 176.117 -0.002 0.000 1.070 104 I CA 4.606 65.987 61.300 0.136 0.000 1.327 104 I CB -0.493 37.671 38.000 0.274 0.000 1.034 104 I HN 0.274 8.622 8.210 0.231 0.000 0.405 105 E N -0.096 120.114 120.200 0.016 0.000 2.051 105 E HA -0.282 4.053 4.350 -0.025 0.000 0.192 105 E C 2.859 179.405 176.600 -0.090 0.000 0.991 105 E CA 2.854 59.237 56.400 -0.028 0.000 0.799 105 E CB -0.230 29.462 29.700 -0.013 0.000 0.748 105 E HN -0.759 7.636 8.360 0.059 0.000 0.449 106 L N -1.049 120.139 121.223 -0.058 0.000 2.079 106 L HA -0.375 3.904 4.340 -0.103 0.000 0.210 106 L C 2.487 179.297 176.870 -0.100 0.000 1.081 106 L CA 3.213 58.035 54.840 -0.030 0.000 0.752 106 L CB -0.231 41.914 42.059 0.144 0.000 0.896 106 L HN 0.361 8.588 8.230 -0.006 0.000 0.433 107 V N 0.062 119.827 119.914 -0.248 0.000 2.358 107 V HA -0.442 3.631 4.120 -0.372 -0.177 0.246 107 V C 1.996 177.958 176.094 -0.220 0.000 1.047 107 V CA 3.740 65.807 62.300 -0.388 0.000 1.035 107 V CB -0.128 31.169 31.823 -0.876 0.000 0.658 107 V HN 0.385 8.403 8.190 -0.271 0.010 0.452 108 Q N -0.867 118.840 119.800 -0.155 0.000 2.124 108 Q HA -0.355 3.955 4.340 -0.050 0.000 0.202 108 Q C 2.031 177.952 176.000 -0.133 0.000 0.977 108 Q CA 3.012 58.762 55.803 -0.089 0.000 0.850 108 Q CB -0.093 28.617 28.738 -0.046 0.000 0.901 108 Q HN -0.283 7.822 8.270 -0.157 0.071 0.429 109 K N -1.907 118.361 120.400 -0.219 0.000 1.991 109 K HA -0.223 3.936 4.320 -0.269 0.000 0.207 109 K C 1.794 178.175 176.600 -0.365 0.000 1.045 109 K CA 2.586 58.657 56.287 -0.360 0.000 0.937 109 K CB 0.295 32.446 32.500 -0.582 0.000 0.720 109 K HN -0.065 7.854 8.250 -0.216 0.201 0.438 110 Y N -4.124 116.109 120.300 -0.112 0.000 2.197 110 Y HA -0.082 4.412 4.550 -0.094 0.000 0.281 110 Y C 0.543 176.349 175.900 -0.157 0.000 1.099 110 Y CA 1.595 59.618 58.100 -0.127 0.000 1.092 110 Y CB 1.346 39.717 38.460 -0.148 0.000 1.028 110 Y HN -0.158 7.852 8.280 -0.269 0.108 0.489 111 G N -4.749 104.019 108.800 -0.052 0.000 2.320 111 G HA2 0.093 4.057 3.960 -0.111 0.000 0.297 111 G HA3 0.093 3.989 3.960 -0.105 0.000 0.297 111 G C -2.477 172.225 174.900 -0.330 0.000 1.344 111 G CA -0.367 44.647 45.100 -0.143 0.000 0.851 111 G HN -0.916 7.339 8.290 -0.059 0.000 0.567 112 P HA 0.109 4.187 4.420 -0.570 0.000 0.271 112 P C -1.922 175.110 177.300 -0.447 0.000 1.535 112 P CA -0.282 62.642 63.100 -0.295 0.000 0.820 112 P CB -1.235 30.529 31.700 0.107 0.000 1.606 113 K N -1.895 118.063 120.400 -0.736 0.000 2.054 113 K HA 0.158 3.924 4.320 -0.923 0.000 0.248 113 K C -0.975 175.065 176.600 -0.933 0.000 1.019 113 K CA -2.219 53.601 56.287 -0.779 0.000 0.855 113 K CB 2.107 34.434 32.500 -0.289 0.000 1.473 113 K HN -0.476 7.256 8.250 -0.623 0.143 0.483 114 R N -2.007 118.168 120.500 -0.543 0.000 3.333 114 R HA -0.296 3.897 4.340 -0.246 0.000 0.256 114 R C 1.040 177.121 176.300 -0.365 0.000 1.010 114 R CA 0.549 56.417 56.100 -0.387 0.000 0.680 114 R CB -2.245 27.817 30.300 -0.397 0.000 1.102 114 R HN 0.516 8.566 8.270 -0.367 0.000 0.440 115 W N -1.641 119.625 121.300 -0.057 0.000 2.421 115 W HA -0.252 4.392 4.660 -0.027 0.000 0.270 115 W C 1.644 178.125 176.519 -0.063 0.000 1.233 115 W CA 1.200 58.524 57.345 -0.034 0.000 1.226 115 W CB -0.137 29.326 29.460 0.006 0.000 1.121 115 W HN 0.129 8.176 8.180 -0.223 0.000 0.579 116 S N -0.877 114.867 115.700 0.074 0.000 2.368 116 S HA -0.266 4.221 4.470 0.029 0.000 0.224 116 S C 1.534 176.059 174.600 -0.124 0.000 1.029 116 S CA 3.079 61.273 58.200 -0.010 0.000 0.988 116 S CB -0.893 62.285 63.200 -0.035 0.000 0.838 116 S HN -0.057 8.239 8.310 0.037 0.036 0.462 117 V N 2.444 122.223 119.914 -0.225 0.000 2.307 117 V HA -0.424 3.444 4.120 -0.420 0.000 0.245 117 V C 1.588 177.385 176.094 -0.494 0.000 1.045 117 V CA 3.804 65.858 62.300 -0.410 0.000 1.024 117 V CB -0.024 31.481 31.823 -0.530 0.000 0.651 117 V HN -0.761 7.213 8.190 -0.213 0.088 0.449 118 I N -0.854 119.604 120.570 -0.186 0.000 2.163 118 I HA -0.548 3.730 4.170 0.179 0.000 0.243 118 I C 1.836 177.977 176.117 0.040 0.000 1.085 118 I CA 4.411 65.738 61.300 0.045 0.000 1.347 118 I CB -0.375 37.741 38.000 0.193 0.000 1.044 118 I HN -0.272 7.840 8.210 -0.163 0.000 0.408 119 A N -0.555 122.295 122.820 0.050 0.000 1.933 119 A HA -0.310 4.074 4.320 0.107 0.000 0.218 119 A C 1.054 178.612 177.584 -0.043 0.000 1.175 119 A CA 2.770 54.837 52.037 0.049 0.000 0.628 119 A CB -0.557 18.481 19.000 0.064 0.000 0.814 119 A HN 0.101 8.183 8.150 0.076 0.114 0.444 120 K N -4.992 115.300 120.400 -0.180 0.000 2.160 120 K HA -0.363 3.897 4.320 -0.100 0.000 0.206 120 K C 1.639 178.168 176.600 -0.119 0.000 1.047 120 K CA 2.428 58.591 56.287 -0.207 0.000 0.930 120 K CB -0.010 32.283 32.500 -0.345 0.000 0.720 120 K HN -0.404 7.617 8.250 -0.227 0.092 0.450 121 H N -3.840 115.262 119.070 0.053 0.000 2.384 121 H HA -0.036 4.549 4.556 0.049 0.000 0.300 121 H C 1.449 176.810 175.328 0.056 0.000 1.057 121 H CA 0.543 56.627 56.048 0.061 0.000 1.370 121 H CB 0.797 30.613 29.762 0.089 0.000 1.417 121 H HN -0.625 7.297 8.280 -0.378 0.131 0.527 122 L N 0.922 122.243 121.223 0.164 0.000 2.391 122 L HA 0.043 4.441 4.340 0.096 0.000 0.249 122 L C -1.594 175.296 176.870 0.033 0.000 1.308 122 L CA -0.650 54.249 54.840 0.098 0.000 1.209 122 L CB -1.972 40.158 42.059 0.118 0.000 1.401 122 L HN 0.141 8.403 8.230 0.154 0.061 0.416 123 K N 2.564 122.983 120.400 0.033 0.000 2.250 123 K HA -0.306 4.016 4.320 0.004 0.000 0.277 123 K C 0.257 176.844 176.600 -0.023 0.000 1.091 123 K CA 1.531 57.822 56.287 0.007 0.000 1.046 123 K CB -1.329 31.181 32.500 0.017 0.000 0.982 123 K HN -0.163 8.075 8.250 0.058 0.047 0.429 124 G N 4.057 112.832 108.800 -0.041 0.000 3.967 124 G HA2 -0.170 3.756 3.960 -0.057 0.000 0.210 124 G HA3 -0.170 3.734 3.960 -0.094 0.000 0.210 124 G C -0.594 174.249 174.900 -0.095 0.000 1.127 124 G CA -0.071 44.986 45.100 -0.073 0.000 0.887 124 G HN -0.045 8.227 8.290 -0.030 0.000 0.367 125 R N 1.448 121.880 120.500 -0.112 0.000 2.549 125 R HA 0.429 4.694 4.340 -0.124 0.000 0.259 125 R C -0.969 175.322 176.300 -0.015 0.000 1.095 125 R CA -0.741 55.296 56.100 -0.105 0.000 1.148 125 R CB 1.934 32.128 30.300 -0.176 0.000 1.181 125 R HN -0.392 7.817 8.270 -0.101 0.000 0.571 126 I N -7.092 113.492 120.570 0.022 0.000 3.239 126 I HA 0.277 4.470 4.170 0.039 0.000 0.314 126 I C 0.730 176.890 176.117 0.072 0.000 1.126 126 I CA -1.957 59.366 61.300 0.040 0.000 0.973 126 I CB 2.156 40.166 38.000 0.017 0.000 1.252 126 I HN -0.258 7.969 8.210 0.028 0.000 0.463 127 G N -0.333 108.512 108.800 0.074 0.000 2.547 127 G HA2 -0.354 3.721 3.960 0.192 0.000 0.221 127 G HA3 -0.354 3.666 3.960 0.100 0.000 0.221 127 G C 1.391 176.274 174.900 -0.028 0.000 1.140 127 G CA 2.573 47.729 45.100 0.094 0.000 0.760 127 G HN 0.435 8.761 8.290 0.060 0.000 0.583 128 K N 0.911 121.296 120.400 -0.024 0.000 2.002 128 K HA -0.200 4.048 4.320 -0.120 0.000 0.209 128 K C 2.430 178.999 176.600 -0.051 0.000 1.048 128 K CA 2.877 59.126 56.287 -0.063 0.000 0.930 128 K CB -0.559 31.928 32.500 -0.022 0.000 0.714 128 K HN 0.047 8.287 8.250 0.006 0.014 0.438 129 Q N -0.545 119.293 119.800 0.063 0.000 2.030 129 Q HA -0.263 4.215 4.340 0.231 0.000 0.204 129 Q C 2.756 178.929 176.000 0.289 0.000 0.986 129 Q CA 3.365 59.310 55.803 0.236 0.000 0.843 129 Q CB -0.703 28.199 28.738 0.273 0.000 0.904 129 Q HN -0.296 8.010 8.270 0.061 0.000 0.420 130 C N -1.318 118.124 119.300 0.236 0.000 2.398 130 C HA -0.382 4.363 4.460 0.475 0.000 0.276 130 C C 2.210 176.886 174.990 -0.524 0.000 1.222 130 C CA 4.230 63.346 59.018 0.163 0.000 1.746 130 C CB -1.130 26.800 27.740 0.317 0.000 2.039 130 C HN 0.120 8.466 8.230 0.192 0.000 0.470 131 R N 0.128 120.036 120.500 -0.986 0.000 2.070 131 R HA -0.337 2.318 4.340 -2.810 0.000 0.233 131 R C 2.182 178.166 176.300 -0.526 0.000 1.137 131 R CA 3.241 58.462 56.100 -1.466 0.000 0.945 131 R CB -0.438 29.144 30.300 -1.195 0.000 0.845 131 R HN 0.050 7.938 8.270 -0.636 0.000 0.430 132 E N -0.756 119.256 120.200 -0.313 0.000 2.033 132 E HA -0.342 3.913 4.350 -0.158 0.000 0.199 132 E C 2.066 178.525 176.600 -0.236 0.000 1.011 132 E CA 2.982 59.272 56.400 -0.184 0.000 0.815 132 E CB -0.338 29.306 29.700 -0.093 0.000 0.755 132 E HN 0.188 8.372 8.360 -0.293 0.000 0.451 133 R N -2.072 118.256 120.500 -0.286 0.000 2.119 133 R HA -0.295 3.775 4.340 -0.449 0.000 0.246 133 R C 1.734 177.853 176.300 -0.303 0.000 1.146 133 R CA 2.558 58.371 56.100 -0.478 0.000 0.962 133 R CB -0.495 29.150 30.300 -1.092 0.000 0.863 133 R HN -0.130 8.021 8.270 -0.199 0.000 0.442 134 W N -3.259 117.828 121.300 -0.355 0.000 2.444 134 W HA -0.159 4.516 4.660 -0.177 -0.122 0.308 134 W C 2.503 178.874 176.519 -0.248 0.000 1.183 134 W CA 2.004 59.222 57.345 -0.210 0.000 1.340 134 W CB 0.343 29.806 29.460 0.004 0.000 1.138 134 W HN -0.760 7.286 8.180 -0.061 0.097 0.510 135 H N -3.245 115.775 119.070 -0.084 0.000 2.787 135 H HA -0.049 4.457 4.556 -0.085 0.000 0.302 135 H C -0.566 174.615 175.328 -0.246 0.000 1.098 135 H CA 2.153 58.129 56.048 -0.119 0.000 1.192 135 H CB -1.748 27.986 29.762 -0.046 0.000 1.316 135 H HN 0.000 8.404 8.280 0.206 0.000 0.590 136 N N -1.645 116.836 118.700 -0.365 0.000 3.419 136 N HA 0.025 4.589 4.740 -0.293 0.000 0.224 136 N C -0.143 175.073 175.510 -0.490 0.000 1.114 136 N CA 0.526 53.275 53.050 -0.502 0.000 1.144 136 N CB 2.519 40.478 38.487 -0.880 0.000 1.459 136 N HN -0.340 7.636 8.380 -0.452 0.132 0.632 137 H N -1.418 117.515 119.070 -0.228 0.000 2.348 137 H HA 0.144 4.584 4.556 -0.194 0.000 0.313 137 H C 0.790 175.898 175.328 -0.368 0.000 1.051 137 H CA 0.615 56.518 56.048 -0.241 0.000 1.420 137 H CB 0.760 30.404 29.762 -0.196 0.000 1.484 137 H HN -0.479 6.972 8.280 -1.383 0.000 0.609 138 L N 2.209 123.218 121.223 -0.357 0.000 2.505 138 L HA -0.103 3.910 4.340 -0.545 0.000 0.279 138 L C -1.514 174.509 176.870 -1.412 0.000 1.211 138 L CA 0.245 54.632 54.840 -0.756 0.000 1.059 138 L CB -1.521 40.105 42.059 -0.721 0.000 1.340 138 L HN -0.332 7.773 8.230 -0.208 0.000 0.447 139 N N 4.571 122.732 118.700 -0.897 0.000 2.703 139 N HA 0.232 4.245 4.740 -1.212 0.000 0.283 139 N C -1.597 173.686 175.510 -0.378 0.000 1.851 139 N CA -1.641 50.938 53.050 -0.784 0.000 0.826 139 N CB -0.084 38.094 38.487 -0.514 0.000 1.239 139 N HN -0.381 7.641 8.380 -0.567 0.018 0.495 140 P HA -0.037 4.322 4.420 -0.102 0.000 0.219 140 P C 0.272 177.572 177.300 -0.001 0.000 1.150 140 P CA 0.752 63.797 63.100 -0.092 0.000 0.814 140 P CB 0.313 32.003 31.700 -0.017 0.000 0.787 141 E N 0.000 120.249 120.200 0.082 0.000 2.725 141 E HA 0.000 4.417 4.350 0.111 0.000 0.291 141 E CA 0.000 56.473 56.400 0.121 0.000 0.976 141 E CB 0.000 29.847 29.700 0.245 0.000 0.812 141 E HN 0.000 8.417 8.360 0.129 0.020 0.440