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 1t9o_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGGGKDQFE DATA SEQUENCE EVE 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.350 176.300 0.084 0.000 1.140 101 M CA 0.000 55.348 55.300 0.081 0.000 0.988 101 M CB 0.000 32.658 32.600 0.097 0.000 1.302 102 K N 2.038 122.517 120.400 0.132 0.000 2.174 102 K HA 0.481 4.801 4.320 0.000 0.000 0.275 102 K C -0.658 176.027 176.600 0.141 0.000 1.015 102 K CA -0.626 55.702 56.287 0.068 0.000 0.933 102 K CB 1.227 33.709 32.500 -0.029 0.000 1.025 102 K HN 0.503 nan 8.250 nan 0.000 0.463 103 K N 2.000 122.408 120.400 0.013 0.000 2.185 103 K HA 0.198 4.518 4.320 0.000 0.000 0.271 103 K C -0.751 175.820 176.600 -0.047 0.000 1.013 103 K CA -0.153 56.168 56.287 0.057 0.000 0.943 103 K CB 0.445 32.929 32.500 -0.025 0.000 0.998 103 K HN 0.360 nan 8.250 nan 0.000 0.468 104 Y N -0.321 119.991 120.300 0.019 0.000 2.499 104 Y HA 0.261 4.810 4.550 -0.000 0.000 0.347 104 Y C 0.308 176.323 175.900 0.192 0.000 0.987 104 Y CA -0.673 57.412 58.100 -0.025 0.000 1.044 104 Y CB 2.477 40.657 38.460 -0.467 0.000 1.245 104 Y HN 0.457 nan 8.280 nan 0.000 0.461 105 T N 1.774 116.489 114.554 0.269 0.000 2.841 105 T HA 0.305 4.655 4.350 0.000 0.000 0.283 105 T C -1.030 173.619 174.700 -0.084 0.000 1.000 105 T CA -0.486 61.696 62.100 0.138 0.000 0.977 105 T CB 0.367 69.242 68.868 0.012 0.000 0.979 105 T HN 0.853 nan 8.240 nan 0.000 0.446 106 C N 5.246 124.307 119.300 -0.399 0.000 2.576 106 C HA 0.406 4.866 4.460 0.000 0.000 0.401 106 C C 2.293 177.100 174.990 -0.306 0.000 1.314 106 C CA 0.358 58.895 59.018 -0.802 0.000 1.855 106 C CB -0.777 26.516 27.740 -0.745 0.000 2.537 106 C HN 1.065 nan 8.230 nan 0.000 0.578 107 T N 2.574 116.986 114.554 -0.237 0.000 3.072 107 T HA -0.065 4.285 4.350 0.000 0.000 0.266 107 T C 1.301 175.949 174.700 -0.086 0.000 1.127 107 T CA 1.406 63.441 62.100 -0.109 0.000 1.107 107 T CB -0.177 68.657 68.868 -0.058 0.000 0.910 107 T HN 0.593 nan 8.240 nan 0.000 0.513 108 V N 1.105 120.953 119.914 -0.111 0.000 2.426 108 V HA 0.029 4.149 4.120 0.000 0.000 0.242 108 V C 2.847 178.910 176.094 -0.052 0.000 1.036 108 V CA 1.173 63.431 62.300 -0.070 0.000 1.044 108 V CB -0.118 31.663 31.823 -0.070 0.000 0.688 108 V HN 0.905 nan 8.190 nan 0.000 0.462 109 C N -1.356 117.912 119.300 -0.054 0.000 3.724 109 C HA 0.703 5.163 4.460 0.000 0.000 0.327 109 C C 1.817 176.817 174.990 0.016 0.000 1.490 109 C CA 0.018 59.029 59.018 -0.011 0.000 1.825 109 C CB 0.269 28.012 27.740 0.005 0.000 2.613 109 C HN 0.881 nan 8.230 nan 0.000 0.692 110 G N 0.439 109.237 108.800 -0.003 0.000 2.176 110 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 110 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 110 G C -0.103 174.838 174.900 0.069 0.000 0.979 110 G CA 0.355 45.463 45.100 0.013 0.000 0.641 110 G HN 1.116 nan 8.290 nan 0.000 0.530 111 Y N 1.425 121.731 120.300 0.011 0.000 2.810 111 Y HA 0.411 4.961 4.550 -0.000 0.000 0.332 111 Y C 0.701 176.719 175.900 0.197 0.000 1.243 111 Y CA 0.052 58.220 58.100 0.113 0.000 1.537 111 Y CB 0.244 38.806 38.460 0.172 0.000 1.265 111 Y HN 0.236 nan 8.280 nan 0.000 0.572 112 I N 8.340 128.623 120.570 -0.479 0.000 2.321 112 I HA 0.071 4.241 4.170 0.000 0.000 0.291 112 I C -0.985 174.836 176.117 -0.493 0.000 0.998 112 I CA -0.894 60.230 61.300 -0.292 0.000 1.227 112 I CB 0.700 38.598 38.000 -0.170 0.000 1.368 112 I HN 0.609 nan 8.210 nan 0.000 0.466 113 Y N 7.626 127.897 120.300 -0.048 0.000 2.436 113 Y HA 0.192 4.742 4.550 -0.000 0.000 0.343 113 Y C -0.019 175.915 175.900 0.057 0.000 1.008 113 Y CA -0.256 57.905 58.100 0.102 0.000 1.241 113 Y CB 0.550 39.196 38.460 0.310 0.000 1.153 113 Y HN 0.541 nan 8.280 nan 0.000 0.521 114 N N 7.794 126.082 118.700 -0.687 0.000 2.469 114 N HA 0.289 5.029 4.740 0.000 0.000 0.253 114 N C -2.191 172.901 175.510 -0.696 0.000 0.970 114 N CA -2.183 50.578 53.050 -0.483 0.000 0.940 114 N CB 1.535 39.858 38.487 -0.274 0.000 1.128 114 N HN 0.375 nan 8.380 nan 0.000 0.503 115 P HA -0.175 nan 4.420 nan 0.000 0.220 115 P C 0.794 178.019 177.300 -0.126 0.000 1.148 115 P CA 0.892 63.879 63.100 -0.189 0.000 0.803 115 P CB 0.251 31.993 31.700 0.070 0.000 0.782 116 E N -0.119 120.007 120.200 -0.123 0.000 2.106 116 E HA -0.196 4.155 4.350 0.000 0.000 0.192 116 E C 0.923 177.475 176.600 -0.079 0.000 0.984 116 E CA 1.220 57.574 56.400 -0.075 0.000 0.806 116 E CB -0.209 29.453 29.700 -0.064 0.000 0.750 116 E HN 0.186 nan 8.360 nan 0.000 0.458 117 D N -0.557 119.768 120.400 -0.126 0.000 2.301 117 D HA 0.103 4.743 4.640 0.000 0.000 0.206 117 D C 1.180 177.446 176.300 -0.056 0.000 0.979 117 D CA 0.930 54.883 54.000 -0.080 0.000 0.874 117 D CB 0.187 40.943 40.800 -0.075 0.000 0.968 117 D HN 0.337 nan 8.370 nan 0.000 0.510 118 G N 1.387 110.109 108.800 -0.130 0.000 2.601 118 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 118 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 118 G C -0.468 174.529 174.900 0.163 0.000 1.289 118 G CA 0.249 45.367 45.100 0.030 0.000 0.920 118 G HN 0.307 nan 8.290 nan 0.000 0.571 119 D N -0.010 120.540 120.400 0.249 0.000 2.621 119 D HA 0.535 5.175 4.640 0.000 0.000 0.274 119 D C -1.285 175.142 176.300 0.210 0.000 1.215 119 D CA -1.268 52.922 54.000 0.317 0.000 0.810 119 D CB 0.981 42.118 40.800 0.561 0.000 1.248 119 D HN 0.054 nan 8.370 nan 0.000 0.517 120 P HA -0.057 nan 4.420 nan 0.000 0.216 120 P C 0.775 178.131 177.300 0.093 0.000 1.150 120 P CA 0.809 63.965 63.100 0.094 0.000 0.837 120 P CB 0.357 32.099 31.700 0.069 0.000 0.786 121 D N -1.424 119.038 120.400 0.104 0.000 2.348 121 D HA -0.025 4.615 4.640 0.000 0.000 0.216 121 D C 0.724 177.078 176.300 0.090 0.000 0.970 121 D CA 0.792 54.842 54.000 0.083 0.000 0.889 121 D CB -0.273 40.572 40.800 0.074 0.000 0.912 121 D HN 0.255 nan 8.370 nan 0.000 0.524 122 N N -0.346 118.437 118.700 0.138 0.000 2.235 122 N HA 0.140 4.880 4.740 0.000 0.000 0.231 122 N C 0.970 176.585 175.510 0.174 0.000 1.177 122 N CA 0.174 53.321 53.050 0.161 0.000 0.874 122 N CB 1.689 40.312 38.487 0.226 0.000 1.097 122 N HN 0.084 nan 8.380 nan 0.000 0.518 123 G N 0.442 109.310 108.800 0.113 0.000 2.136 123 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 123 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 123 G C -0.186 174.733 174.900 0.032 0.000 0.989 123 G CA -0.027 45.112 45.100 0.066 0.000 0.682 123 G HN 0.183 nan 8.290 nan 0.000 0.522 124 V N 1.478 121.414 119.914 0.037 0.000 2.311 124 V HA 0.383 4.503 4.120 0.000 0.000 0.275 124 V C 0.294 176.400 176.094 0.020 0.000 1.022 124 V CA -1.282 60.995 62.300 -0.039 0.000 0.830 124 V CB 1.150 32.873 31.823 -0.166 0.000 1.012 124 V HN 0.329 nan 8.190 nan 0.000 0.452 125 N N 5.840 124.542 118.700 0.003 0.000 2.444 125 N HA 0.296 5.036 4.740 0.000 0.000 0.255 125 N C -2.546 172.977 175.510 0.022 0.000 1.255 125 N CA -1.581 51.479 53.050 0.016 0.000 0.933 125 N CB 0.221 38.709 38.487 0.003 0.000 1.143 125 N HN 0.321 nan 8.380 nan 0.000 0.453 126 P HA 0.025 nan 4.420 nan 0.000 0.263 126 P C 0.658 177.961 177.300 0.005 0.000 1.175 126 P CA 0.982 64.085 63.100 0.005 0.000 0.761 126 P CB 0.276 31.977 31.700 0.002 0.000 0.794 127 G N 1.403 110.204 108.800 0.002 0.000 2.157 127 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 127 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 127 G C 0.221 175.135 174.900 0.024 0.000 0.979 127 G CA 0.223 45.328 45.100 0.009 0.000 0.650 127 G HN 0.819 nan 8.290 nan 0.000 0.529 128 T N -1.000 113.580 114.554 0.043 0.000 2.806 128 T HA 0.526 4.876 4.350 0.000 0.000 0.290 128 T C -0.053 174.700 174.700 0.088 0.000 0.966 128 T CA -0.136 61.981 62.100 0.027 0.000 1.060 128 T CB 2.307 71.154 68.868 -0.034 0.000 0.927 128 T HN 0.169 nan 8.240 nan 0.000 0.485 129 D N 1.761 122.184 120.400 0.038 0.000 2.414 129 D HA 0.018 4.658 4.640 0.000 0.000 0.242 129 D C 0.721 177.006 176.300 -0.026 0.000 1.129 129 D CA -0.539 53.505 54.000 0.073 0.000 0.885 129 D CB 0.509 41.331 40.800 0.037 0.000 1.198 129 D HN 0.571 nan 8.370 nan 0.000 0.437 130 F N 3.790 123.628 119.950 -0.186 0.000 2.120 130 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 130 F C 2.323 177.821 175.800 -0.503 0.000 1.095 130 F CA 1.959 59.609 58.000 -0.584 0.000 1.249 130 F CB 0.020 38.468 39.000 -0.919 0.000 0.995 130 F HN 0.514 nan 8.300 nan 0.000 0.480 131 K N -0.903 119.367 120.400 -0.216 0.000 2.360 131 K HA -0.149 4.171 4.320 0.000 0.000 0.201 131 K C 0.922 177.367 176.600 -0.258 0.000 1.046 131 K CA 1.794 57.952 56.287 -0.214 0.000 0.945 131 K CB -0.392 32.077 32.500 -0.051 0.000 0.750 131 K HN 0.225 nan 8.250 nan 0.000 0.464 132 D N 0.956 121.200 120.400 -0.260 0.000 2.360 132 D HA 0.149 4.789 4.640 0.000 0.000 0.210 132 D C 0.487 176.598 176.300 -0.316 0.000 1.047 132 D CA 0.014 53.877 54.000 -0.228 0.000 0.854 132 D CB 0.174 40.886 40.800 -0.145 0.000 0.936 132 D HN 0.227 nan 8.370 nan 0.000 0.514 133 I N 3.961 124.218 120.570 -0.521 0.000 2.683 133 I HA -0.012 4.158 4.170 0.000 0.000 0.286 133 I C -1.836 174.026 176.117 -0.425 0.000 1.175 133 I CA -1.239 59.688 61.300 -0.621 0.000 1.429 133 I CB 0.259 37.582 38.000 -1.128 0.000 1.371 133 I HN -0.262 nan 8.210 nan 0.000 0.569 134 P HA -0.056 nan 4.420 nan 0.000 0.264 134 P C -0.293 176.939 177.300 -0.114 0.000 1.183 134 P CA 0.033 63.044 63.100 -0.149 0.000 0.763 134 P CB 0.604 32.255 31.700 -0.083 0.000 0.807 135 D N 1.444 121.786 120.400 -0.098 0.000 2.378 135 D HA -0.117 4.523 4.640 0.000 0.000 0.222 135 D C 1.091 177.382 176.300 -0.015 0.000 0.980 135 D CA 1.042 54.999 54.000 -0.073 0.000 0.907 135 D CB -0.207 40.553 40.800 -0.066 0.000 0.899 135 D HN 0.528 nan 8.370 nan 0.000 0.527 136 D N -1.242 119.162 120.400 0.006 0.000 2.339 136 D HA -0.089 4.551 4.640 0.000 0.000 0.217 136 D C 0.584 176.915 176.300 0.052 0.000 1.050 136 D CA -0.542 53.468 54.000 0.017 0.000 0.856 136 D CB -0.757 40.046 40.800 0.005 0.000 0.922 136 D HN 0.183 nan 8.370 nan 0.000 0.518 137 W N 2.366 123.588 121.300 -0.129 0.000 2.181 137 W HA 0.349 5.010 4.660 0.001 0.000 0.335 137 W C -0.213 176.246 176.519 -0.099 0.000 1.310 137 W CA -0.338 56.929 57.345 -0.130 0.000 1.226 137 W CB 0.821 30.159 29.460 -0.203 0.000 1.155 137 W HN -0.107 nan 8.180 nan 0.000 0.565 138 V N 4.274 123.694 119.914 -0.825 0.000 3.001 138 V HA 0.434 4.554 4.120 0.000 0.000 0.314 138 V C -0.222 175.063 176.094 -1.349 0.000 1.099 138 V CA -1.897 59.935 62.300 -0.780 0.000 0.989 138 V CB 0.577 32.179 31.823 -0.369 0.000 1.040 138 V HN 0.826 nan 8.190 nan 0.000 0.434 139 C N 5.387 124.266 119.300 -0.701 0.000 2.523 139 C HA 0.280 4.740 4.460 0.000 0.000 0.406 139 C C -0.106 174.572 174.990 -0.519 0.000 1.449 139 C CA 0.044 58.782 59.018 -0.466 0.000 1.588 139 C CB 0.098 27.819 27.740 -0.032 0.000 2.514 139 C HN 0.914 nan 8.230 nan 0.000 0.606 140 P HA -0.063 nan 4.420 nan 0.000 0.230 140 P C 1.187 178.338 177.300 -0.248 0.000 1.158 140 P CA 1.363 64.234 63.100 -0.381 0.000 0.769 140 P CB 0.108 31.619 31.700 -0.314 0.000 0.807 141 L N -0.428 120.651 121.223 -0.240 0.000 2.269 141 L HA 0.064 4.405 4.340 0.000 0.000 0.200 141 L C 2.662 179.479 176.870 -0.088 0.000 1.069 141 L CA 1.332 56.109 54.840 -0.105 0.000 0.804 141 L CB -0.716 41.328 42.059 -0.024 0.000 0.987 141 L HN 0.093 nan 8.230 nan 0.000 0.468 142 C N -2.053 117.188 119.300 -0.100 0.000 3.228 142 C HA 0.580 5.040 4.460 0.000 0.000 0.290 142 C C 1.605 176.542 174.990 -0.087 0.000 1.301 142 C CA -0.066 58.907 59.018 -0.076 0.000 1.703 142 C CB -0.081 27.624 27.740 -0.059 0.000 2.141 142 C HN 0.724 nan 8.230 nan 0.000 0.656 143 G N 0.737 109.460 108.800 -0.128 0.000 2.159 143 G HA2 0.032 3.992 3.960 0.000 0.000 0.256 143 G HA3 0.032 3.992 3.960 0.000 0.000 0.256 143 G C 0.453 175.295 174.900 -0.097 0.000 0.977 143 G CA 0.223 45.246 45.100 -0.129 0.000 0.652 143 G HN 1.303 nan 8.290 nan 0.000 0.531 144 G N 0.356 109.119 108.800 -0.063 0.000 2.406 144 G HA2 0.645 4.606 3.960 0.000 0.000 0.251 144 G HA3 0.645 4.606 3.960 0.000 0.000 0.251 144 G C 0.893 175.843 174.900 0.084 0.000 1.271 144 G CA 0.608 45.713 45.100 0.008 0.000 0.859 144 G HN 1.136 nan 8.290 nan 0.000 0.540 145 G N 0.513 109.374 108.800 0.102 0.000 2.683 145 G HA2 0.187 4.147 3.960 0.000 0.000 0.260 145 G HA3 0.187 4.147 3.960 0.000 0.000 0.260 145 G C 0.997 176.107 174.900 0.350 0.000 1.238 145 G CA -0.529 44.656 45.100 0.143 0.000 0.934 145 G HN 0.621 nan 8.290 nan 0.000 0.534 146 K N -0.019 120.557 120.400 0.293 0.000 2.211 146 K HA -0.118 4.202 4.320 0.000 0.000 0.204 146 K C 2.046 178.945 176.600 0.499 0.000 1.047 146 K CA 1.439 57.958 56.287 0.386 0.000 0.935 146 K CB 0.027 32.520 32.500 -0.012 0.000 0.728 146 K HN 0.710 nan 8.250 nan 0.000 0.452 147 D N 0.654 121.241 120.400 0.311 0.000 2.309 147 D HA -0.194 4.446 4.640 0.000 0.000 0.212 147 D C 1.200 177.655 176.300 0.258 0.000 0.968 147 D CA 0.893 55.041 54.000 0.247 0.000 0.882 147 D CB 0.042 40.931 40.800 0.148 0.000 0.918 147 D HN 0.142 nan 8.370 nan 0.000 0.503 148 Q N -0.505 119.481 119.800 0.309 0.000 2.403 148 Q HA 0.134 4.474 4.340 0.000 0.000 0.203 148 Q C -0.194 175.870 176.000 0.108 0.000 0.932 148 Q CA 0.038 55.938 55.803 0.162 0.000 0.945 148 Q CB 0.008 28.781 28.738 0.058 0.000 1.045 148 Q HN 0.319 nan 8.270 nan 0.000 0.511 149 F N 0.674 120.749 119.950 0.208 0.000 2.399 149 F HA 0.345 4.872 4.527 0.000 0.000 0.328 149 F C 0.534 176.422 175.800 0.147 0.000 1.084 149 F CA -0.826 57.286 58.000 0.186 0.000 1.053 149 F CB 1.300 40.411 39.000 0.186 0.000 1.209 149 F HN -0.201 nan 8.300 nan 0.000 0.502 150 E N 1.764 122.120 120.200 0.260 0.000 2.272 150 E HA 0.208 4.559 4.350 0.000 0.000 0.269 150 E C -1.222 175.343 176.600 -0.058 0.000 0.877 150 E CA -0.845 55.622 56.400 0.111 0.000 0.755 150 E CB 1.307 31.029 29.700 0.036 0.000 1.192 150 E HN 0.641 nan 8.360 nan 0.000 0.422 151 E N 2.786 122.796 120.200 -0.317 0.000 2.376 151 E HA 0.103 4.454 4.350 0.000 0.000 0.266 151 E C -0.340 176.045 176.600 -0.359 0.000 1.009 151 E CA -0.377 55.570 56.400 -0.755 0.000 0.902 151 E CB 1.539 30.761 29.700 -0.798 0.000 0.972 151 E HN 0.160 nan 8.360 nan 0.000 0.439 152 V N 2.554 122.279 119.914 -0.315 0.000 2.481 152 V HA 0.247 4.367 4.120 0.000 0.000 0.286 152 V C -0.269 175.735 176.094 -0.149 0.000 1.042 152 V CA -0.099 62.099 62.300 -0.169 0.000 0.928 152 V CB 1.235 32.992 31.823 -0.111 0.000 0.986 152 V HN 0.756 nan 8.190 nan 0.000 0.462 153 E N 0.000 120.137 120.200 -0.104 0.000 0.000 153 E HA 0.000 4.350 4.350 0.000 0.000 0.000 153 E CA 0.000 56.353 56.400 -0.079 0.000 0.000 153 E CB 0.000 29.655 29.700 -0.075 0.000 0.000 153 E HN 0.000 nan 8.360 nan 0.000 0.000