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 1mbg_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 4.339 4.340 -0.002 0.000 0.249 90 L C 0.000 176.865 176.870 -0.009 0.000 1.165 90 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 90 L CB 0.000 42.060 42.059 0.003 0.000 0.961 91 I N 2.171 122.739 120.570 -0.004 0.000 2.754 91 I HA 0.142 4.295 4.170 -0.027 0.000 0.285 91 I C 0.737 176.835 176.117 -0.032 0.000 1.166 91 I CA -0.743 60.547 61.300 -0.016 0.000 1.417 91 I CB -0.146 37.859 38.000 0.010 0.000 1.382 91 I HN -0.140 8.073 8.210 0.005 0.000 0.588 92 K N 6.086 126.446 120.400 -0.066 0.000 2.679 92 K HA 0.028 4.319 4.320 -0.048 0.000 0.280 92 K C -0.034 176.527 176.600 -0.065 0.000 1.040 92 K CA -0.477 55.768 56.287 -0.071 0.000 1.002 92 K CB 0.549 32.989 32.500 -0.100 0.000 1.276 92 K HN 0.230 8.425 8.250 -0.092 0.000 0.492 93 G N -1.334 107.427 108.800 -0.064 0.000 2.716 93 G HA2 0.051 4.000 3.960 -0.019 0.000 0.251 93 G HA3 0.051 3.989 3.960 -0.037 0.000 0.251 93 G C -1.251 173.620 174.900 -0.047 0.000 1.224 93 G CA -1.128 43.948 45.100 -0.041 0.000 0.891 93 G HN 0.117 8.367 8.290 -0.067 0.000 0.561 94 P HA -0.113 4.375 4.420 0.114 0.000 0.268 94 P C -0.174 177.168 177.300 0.069 0.000 1.208 94 P CA -0.369 62.773 63.100 0.070 0.000 0.777 94 P CB 0.559 32.306 31.700 0.078 0.000 0.875 95 W N 0.980 122.292 121.300 0.021 0.000 2.231 95 W HA -0.040 4.848 4.660 0.043 -0.203 0.341 95 W C 0.693 177.225 176.519 0.022 0.000 1.298 95 W CA 0.767 58.132 57.345 0.034 0.000 1.266 95 W CB 0.266 29.757 29.460 0.052 0.000 1.172 95 W HN 0.057 8.521 8.180 0.473 0.000 0.568 96 T N 0.750 115.445 114.554 0.235 0.000 2.940 96 T HA 0.297 4.724 4.350 0.129 0.000 0.288 96 T C 0.637 175.453 174.700 0.193 0.000 1.033 96 T CA -2.422 59.771 62.100 0.154 0.000 1.033 96 T CB 3.060 71.972 68.868 0.073 0.000 1.079 96 T HN -0.180 8.356 8.240 0.201 -0.176 0.496 97 K N 2.957 123.434 120.400 0.129 0.000 2.103 97 K HA -0.357 4.043 4.320 0.134 0.000 0.207 97 K C 1.975 178.655 176.600 0.132 0.000 1.048 97 K CA 4.280 60.639 56.287 0.120 0.000 0.930 97 K CB -0.140 32.405 32.500 0.075 0.000 0.716 97 K HN 0.492 8.800 8.250 0.096 0.000 0.444 98 E N -0.839 119.426 120.200 0.108 0.000 2.047 98 E HA -0.319 4.083 4.350 0.087 0.000 0.191 98 E C 1.835 178.514 176.600 0.132 0.000 0.987 98 E CA 3.222 59.679 56.400 0.095 0.000 0.799 98 E CB -0.358 29.378 29.700 0.061 0.000 0.752 98 E HN -0.126 8.280 8.360 0.091 0.009 0.449 99 E N -0.546 119.745 120.200 0.151 0.000 2.058 99 E HA -0.379 4.041 4.350 0.116 0.000 0.194 99 E C 2.350 179.187 176.600 0.395 0.000 0.997 99 E CA 3.136 59.648 56.400 0.188 0.000 0.801 99 E CB -0.133 29.612 29.700 0.075 0.000 0.746 99 E HN -0.247 8.190 8.360 0.128 0.000 0.450 100 D N -0.941 119.736 120.400 0.462 0.000 2.144 100 D HA -0.278 4.689 4.640 0.546 0.000 0.199 100 D C 2.375 178.855 176.300 0.300 0.000 0.984 100 D CA 3.678 57.934 54.000 0.427 0.000 0.834 100 D CB -0.080 40.895 40.800 0.293 0.000 0.955 100 D HN 0.031 8.640 8.370 0.399 0.000 0.465 101 Q N 0.089 120.017 119.800 0.214 0.000 2.112 101 Q HA -0.366 4.063 4.340 0.149 0.000 0.206 101 Q C 2.437 178.518 176.000 0.134 0.000 0.987 101 Q CA 3.201 59.094 55.803 0.150 0.000 0.858 101 Q CB -0.322 28.479 28.738 0.104 0.000 0.905 101 Q HN 0.093 8.288 8.270 0.201 0.196 0.420 102 R N -0.974 119.615 120.500 0.147 0.000 2.080 102 R HA -0.363 4.012 4.340 0.059 0.000 0.236 102 R C 2.411 178.782 176.300 0.118 0.000 1.137 102 R CA 3.726 59.895 56.100 0.114 0.000 0.943 102 R CB -0.155 30.226 30.300 0.135 0.000 0.846 102 R HN -0.415 7.955 8.270 0.171 0.003 0.431 103 V N 0.233 120.276 119.914 0.215 0.000 2.287 103 V HA -0.468 3.744 4.120 0.153 0.000 0.248 103 V C 1.968 178.049 176.094 -0.021 0.000 1.053 103 V CA 4.382 66.787 62.300 0.174 0.000 1.027 103 V CB -0.448 31.584 31.823 0.348 0.000 0.646 103 V HN -0.656 7.717 8.190 0.306 0.000 0.447 104 I N -0.225 120.423 120.570 0.129 0.000 2.118 104 I HA -0.703 3.534 4.170 0.112 0.000 0.241 104 I C 1.819 177.918 176.117 -0.029 0.000 1.070 104 I CA 4.894 66.275 61.300 0.135 0.000 1.327 104 I CB -0.418 37.744 38.000 0.271 0.000 1.034 104 I HN 0.321 8.679 8.210 0.247 0.000 0.405 105 E N 0.204 120.389 120.200 -0.024 0.000 2.038 105 E HA -0.374 3.934 4.350 -0.069 0.000 0.195 105 E C 2.714 179.185 176.600 -0.214 0.000 1.000 105 E CA 3.529 59.875 56.400 -0.090 0.000 0.803 105 E CB 0.062 29.720 29.700 -0.071 0.000 0.750 105 E HN -0.420 7.957 8.360 0.028 0.000 0.448 106 L N -1.311 119.766 121.223 -0.245 0.000 2.042 106 L HA -0.388 3.530 4.340 -0.703 0.000 0.210 106 L C 2.457 179.054 176.870 -0.455 0.000 1.076 106 L CA 3.156 57.734 54.840 -0.436 0.000 0.749 106 L CB -0.116 41.833 42.059 -0.183 0.000 0.893 106 L HN 0.306 8.452 8.230 -0.139 0.000 0.432 107 V N -0.517 119.167 119.914 -0.384 0.000 2.515 107 V HA -0.457 3.552 4.120 -0.434 -0.149 0.250 107 V C 1.747 177.668 176.094 -0.288 0.000 1.058 107 V CA 3.978 66.006 62.300 -0.453 0.000 1.064 107 V CB -0.115 31.201 31.823 -0.845 0.000 0.675 107 V HN 0.379 8.252 8.190 -0.353 0.105 0.461 108 Q N -1.133 118.536 119.800 -0.218 0.000 2.172 108 Q HA -0.253 4.039 4.340 -0.081 0.000 0.200 108 Q C 1.876 177.788 176.000 -0.146 0.000 0.964 108 Q CA 2.750 58.479 55.803 -0.124 0.000 0.855 108 Q CB 0.011 28.707 28.738 -0.070 0.000 0.918 108 Q HN -0.411 7.615 8.270 -0.226 0.109 0.444 109 K N -1.393 118.853 120.400 -0.257 0.000 1.991 109 K HA -0.192 4.030 4.320 -0.162 0.000 0.208 109 K C 1.993 178.508 176.600 -0.141 0.000 1.038 109 K CA 2.733 58.852 56.287 -0.279 0.000 0.943 109 K CB 0.755 32.921 32.500 -0.557 0.000 0.736 109 K HN -0.221 7.696 8.250 -0.335 0.132 0.440 110 Y N -5.125 115.119 120.300 -0.093 0.000 2.314 110 Y HA -0.074 4.431 4.550 -0.075 0.000 0.294 110 Y C 0.243 176.065 175.900 -0.130 0.000 1.119 110 Y CA -0.247 57.792 58.100 -0.102 0.000 1.179 110 Y CB 0.553 38.946 38.460 -0.112 0.000 1.025 110 Y HN 0.083 7.987 8.280 -0.626 0.000 0.541 111 G N -3.321 105.452 108.800 -0.045 0.000 2.479 111 G HA2 -0.216 3.765 3.960 -0.104 0.000 0.686 111 G HA3 -0.216 3.704 3.960 -0.066 0.000 0.686 111 G C -2.581 172.184 174.900 -0.225 0.000 1.295 111 G CA -1.146 43.891 45.100 -0.105 0.000 0.922 111 G HN -0.867 7.258 8.290 -0.120 0.093 0.582 112 P HA -0.028 4.081 4.420 -0.518 0.000 0.271 112 P C -0.356 176.680 177.300 -0.440 0.000 1.238 112 P CA -0.346 62.561 63.100 -0.321 0.000 0.794 112 P CB 0.212 31.874 31.700 -0.064 0.000 0.959 113 K N -1.565 118.412 120.400 -0.704 0.000 1.443 113 K HA -0.442 3.274 4.320 -1.007 0.000 0.676 113 K C -0.316 175.688 176.600 -0.994 0.000 1.943 113 K CA 1.020 56.821 56.287 -0.810 0.000 1.018 113 K CB -0.981 31.360 32.500 -0.266 0.000 1.829 113 K HN 0.311 8.160 8.250 -0.668 0.000 0.539 114 R N -3.113 117.075 120.500 -0.519 0.000 3.333 114 R HA -0.282 3.947 4.340 -0.185 0.000 0.256 114 R C 0.387 176.519 176.300 -0.280 0.000 1.010 114 R CA 0.688 56.599 56.100 -0.314 0.000 0.680 114 R CB -1.607 28.543 30.300 -0.250 0.000 1.102 114 R HN 0.403 8.470 8.270 -0.338 0.000 0.440 115 W N -1.807 119.497 121.300 0.008 0.000 2.465 115 W HA -0.104 4.575 4.660 0.031 0.000 0.268 115 W C 1.059 177.576 176.519 -0.003 0.000 1.242 115 W CA 1.794 59.150 57.345 0.019 0.000 1.248 115 W CB -0.448 29.031 29.460 0.032 0.000 1.118 115 W HN 0.317 8.367 8.180 -0.215 0.001 0.587 116 S N -0.658 115.123 115.700 0.136 0.000 2.368 116 S HA -0.241 4.272 4.470 0.073 0.000 0.224 116 S C 1.705 176.282 174.600 -0.038 0.000 1.029 116 S CA 3.473 61.701 58.200 0.047 0.000 0.988 116 S CB -0.906 62.299 63.200 0.008 0.000 0.838 116 S HN 0.216 8.550 8.310 0.096 0.033 0.462 117 V N 2.076 121.937 119.914 -0.088 0.000 2.323 117 V HA -0.345 3.618 4.120 -0.262 0.000 0.244 117 V C 1.763 177.715 176.094 -0.236 0.000 1.041 117 V CA 3.167 65.346 62.300 -0.202 0.000 1.025 117 V CB -0.340 31.338 31.823 -0.243 0.000 0.656 117 V HN -0.702 7.350 8.190 -0.075 0.093 0.451 118 I N -0.530 120.063 120.570 0.037 0.000 2.226 118 I HA -0.514 3.863 4.170 0.346 0.000 0.245 118 I C 1.947 178.133 176.117 0.114 0.000 1.100 118 I CA 4.254 65.668 61.300 0.189 0.000 1.374 118 I CB -0.449 37.726 38.000 0.291 0.000 1.057 118 I HN -0.407 7.836 8.210 0.054 0.000 0.413 119 A N -0.581 122.304 122.820 0.109 0.000 1.940 119 A HA -0.312 4.091 4.320 0.137 0.000 0.219 119 A C 0.908 178.485 177.584 -0.011 0.000 1.176 119 A CA 2.846 54.934 52.037 0.086 0.000 0.631 119 A CB -0.554 18.502 19.000 0.093 0.000 0.814 119 A HN 0.196 8.319 8.150 0.144 0.113 0.446 120 K N -4.345 115.968 120.400 -0.145 0.000 2.211 120 K HA -0.353 3.922 4.320 -0.075 0.000 0.204 120 K C 2.369 178.906 176.600 -0.106 0.000 1.047 120 K CA 3.081 59.262 56.287 -0.177 0.000 0.935 120 K CB -0.184 32.147 32.500 -0.281 0.000 0.728 120 K HN -0.640 7.407 8.250 -0.184 0.092 0.452 121 H N -1.699 117.425 119.070 0.089 0.000 2.418 121 H HA 0.015 4.610 4.556 0.065 0.000 0.300 121 H C 1.475 176.842 175.328 0.066 0.000 1.041 121 H CA 0.371 56.468 56.048 0.082 0.000 1.364 121 H CB 0.755 30.582 29.762 0.109 0.000 1.439 121 H HN -0.525 7.435 8.280 -0.280 0.152 0.540 122 L N 1.120 122.448 121.223 0.176 0.000 2.376 122 L HA 0.024 4.418 4.340 0.090 0.000 0.250 122 L C -0.927 175.963 176.870 0.032 0.000 1.335 122 L CA -0.732 54.169 54.840 0.102 0.000 1.214 122 L CB -2.514 39.628 42.059 0.138 0.000 1.395 122 L HN 0.182 8.450 8.230 0.173 0.066 0.424 123 K N 2.428 122.844 120.400 0.027 0.000 2.081 123 K HA -0.184 4.137 4.320 0.003 0.000 0.230 123 K C 0.015 176.592 176.600 -0.038 0.000 1.199 123 K CA 0.938 57.226 56.287 0.001 0.000 1.130 123 K CB -1.759 30.749 32.500 0.014 0.000 1.386 123 K HN 0.020 8.260 8.250 0.051 0.041 0.280 124 G N 1.190 109.951 108.800 -0.065 0.000 3.976 124 G HA2 -0.043 3.865 3.960 -0.087 0.000 0.178 124 G HA3 -0.043 3.824 3.960 -0.155 0.000 0.178 124 G C -1.705 173.109 174.900 -0.144 0.000 0.859 124 G CA 0.865 45.897 45.100 -0.115 0.000 0.895 124 G HN 0.466 8.701 8.290 -0.046 0.028 0.390 125 R N 0.453 120.874 120.500 -0.133 0.000 2.561 125 R HA 0.677 4.971 4.340 -0.078 0.000 0.297 125 R C -1.265 175.050 176.300 0.025 0.000 0.969 125 R CA -2.425 53.625 56.100 -0.083 0.000 0.879 125 R CB 2.626 32.829 30.300 -0.161 0.000 1.178 125 R HN -0.299 7.909 8.270 -0.104 0.000 0.445 126 I N -0.535 120.058 120.570 0.039 0.000 3.269 126 I HA 0.104 4.302 4.170 0.046 0.000 0.287 126 I C 1.223 177.389 176.117 0.082 0.000 1.152 126 I CA -0.374 60.956 61.300 0.051 0.000 1.263 126 I CB 0.921 38.940 38.000 0.031 0.000 1.439 126 I HN 0.303 8.529 8.210 0.027 0.000 0.637 127 G N 0.031 108.882 108.800 0.086 0.000 2.469 127 G HA2 -0.345 3.738 3.960 0.206 0.000 0.220 127 G HA3 -0.345 3.700 3.960 0.141 0.000 0.220 127 G C 1.303 176.189 174.900 -0.023 0.000 1.136 127 G CA 2.243 47.412 45.100 0.116 0.000 0.759 127 G HN 0.429 8.763 8.290 0.072 0.000 0.562 128 K N 0.836 121.221 120.400 -0.024 0.000 2.009 128 K HA -0.262 3.979 4.320 -0.132 0.000 0.210 128 K C 2.168 178.716 176.600 -0.085 0.000 1.049 128 K CA 3.513 59.755 56.287 -0.076 0.000 0.929 128 K CB -0.371 32.113 32.500 -0.026 0.000 0.714 128 K HN 0.023 8.269 8.250 0.013 0.012 0.440 129 Q N -0.316 119.503 119.800 0.031 0.000 2.079 129 Q HA -0.219 4.367 4.340 0.121 -0.174 0.200 129 Q C 2.995 179.107 176.000 0.187 0.000 0.974 129 Q CA 3.233 59.133 55.803 0.161 0.000 0.840 129 Q CB -0.672 28.230 28.738 0.274 0.000 0.898 129 Q HN -0.337 7.964 8.270 0.051 0.000 0.430 130 C N -0.838 118.555 119.300 0.156 0.000 2.413 130 C HA -0.369 4.330 4.460 0.399 0.000 0.276 130 C C 2.014 176.648 174.990 -0.593 0.000 1.248 130 C CA 4.971 64.046 59.018 0.095 0.000 1.742 130 C CB -0.595 27.310 27.740 0.274 0.000 2.017 130 C HN 0.345 8.658 8.230 0.138 0.000 0.481 131 R N 0.303 120.191 120.500 -1.019 0.000 2.073 131 R HA -0.349 2.318 4.340 -2.789 0.000 0.234 131 R C 2.024 178.003 176.300 -0.536 0.000 1.134 131 R CA 3.340 58.554 56.100 -1.476 0.000 0.952 131 R CB -0.380 29.195 30.300 -1.209 0.000 0.850 131 R HN 0.248 8.018 8.270 -0.658 0.106 0.433 132 E N -1.076 118.925 120.200 -0.332 0.000 2.023 132 E HA -0.356 3.893 4.350 -0.168 0.000 0.196 132 E C 2.028 178.462 176.600 -0.277 0.000 1.003 132 E CA 3.087 59.361 56.400 -0.210 0.000 0.809 132 E CB -0.215 29.407 29.700 -0.130 0.000 0.755 132 E HN 0.047 8.222 8.360 -0.309 0.000 0.449 133 R N -1.730 118.568 120.500 -0.337 0.000 2.140 133 R HA -0.328 3.682 4.340 -0.549 0.000 0.250 133 R C 1.413 177.493 176.300 -0.366 0.000 1.150 133 R CA 2.567 58.344 56.100 -0.538 0.000 0.966 133 R CB -0.500 29.137 30.300 -1.106 0.000 0.869 133 R HN -0.157 7.963 8.270 -0.249 0.000 0.445 134 W N -3.056 118.021 121.300 -0.372 0.000 2.441 134 W HA -0.070 4.689 4.660 -0.184 -0.210 0.302 134 W C 2.418 178.790 176.519 -0.244 0.000 1.191 134 W CA 2.004 59.224 57.345 -0.208 0.000 1.327 134 W CB 0.569 30.050 29.460 0.035 0.000 1.128 134 W HN -0.636 7.402 8.180 -0.084 0.091 0.522 135 H N -3.061 115.954 119.070 -0.092 0.000 2.813 135 H HA 0.068 4.576 4.556 -0.080 0.000 0.312 135 H C -0.556 174.627 175.328 -0.241 0.000 1.228 135 H CA 1.773 57.753 56.048 -0.114 0.000 1.154 135 H CB -1.638 28.103 29.762 -0.035 0.000 1.418 135 H HN 0.025 8.302 8.280 0.177 0.110 0.525 136 N N -1.120 117.371 118.700 -0.349 0.000 3.341 136 N HA 0.152 4.727 4.740 -0.276 0.000 0.254 136 N C -0.318 174.920 175.510 -0.453 0.000 1.221 136 N CA 0.640 53.408 53.050 -0.470 0.000 1.272 136 N CB 2.446 40.435 38.487 -0.831 0.000 1.030 136 N HN -0.411 7.593 8.380 -0.436 0.114 0.979 137 H N -2.977 115.956 119.070 -0.228 0.000 2.501 137 H HA 0.171 4.608 4.556 -0.200 0.000 0.281 137 H C 0.916 176.038 175.328 -0.342 0.000 0.988 137 H CA 0.314 56.221 56.048 -0.236 0.000 1.232 137 H CB 1.414 31.065 29.762 -0.185 0.000 1.455 137 H HN -0.320 7.105 8.280 -1.425 0.000 0.501 138 L N 2.523 123.576 121.223 -0.282 0.000 2.376 138 L HA 0.048 4.151 4.340 -0.395 0.000 0.250 138 L C -1.586 174.559 176.870 -1.209 0.000 1.335 138 L CA -0.638 53.881 54.840 -0.534 0.000 1.214 138 L CB -2.575 39.278 42.059 -0.343 0.000 1.395 138 L HN -0.290 7.783 8.230 -0.261 0.000 0.424 139 N N 3.584 121.752 118.700 -0.887 0.000 2.723 139 N HA 0.276 4.056 4.740 -1.601 0.000 0.290 139 N C -1.630 173.580 175.510 -0.500 0.000 1.882 139 N CA -1.515 50.973 53.050 -0.936 0.000 0.851 139 N CB 1.001 39.121 38.487 -0.611 0.000 1.234 139 N HN 0.103 8.110 8.380 -0.544 0.046 0.491 140 P HA -0.058 4.273 4.420 -0.149 0.000 0.215 140 P C 0.227 177.491 177.300 -0.060 0.000 1.157 140 P CA 1.207 64.208 63.100 -0.165 0.000 0.863 140 P CB 0.394 32.049 31.700 -0.076 0.000 0.787 141 E N 0.000 120.227 120.200 0.044 0.000 2.725 141 E HA 0.000 4.394 4.350 0.074 0.000 0.291 141 E CA 0.000 56.470 56.400 0.117 0.000 0.976 141 E CB 0.000 29.853 29.700 0.255 0.000 0.812 141 E HN 0.000 8.422 8.360 0.103 0.000 0.440