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 2x7a_1_J DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKLQ DASAEVERLR DATA SEQUENCE RENQVLSVR 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.349 177.584 -0.391 0.000 1.274 89 A CA 0.000 51.903 52.037 -0.223 0.000 0.836 89 A CB 0.000 18.857 19.000 -0.239 0.000 0.831 90 T N -0.293 114.101 114.554 -0.268 0.000 2.674 90 T HA -0.207 4.143 4.350 0.000 0.000 0.265 90 T C 1.937 176.580 174.700 -0.095 0.000 1.039 90 T CA 2.055 64.031 62.100 -0.206 0.000 1.150 90 T CB -0.721 68.088 68.868 -0.099 0.000 0.864 90 T HN 0.790 nan 8.240 nan 0.000 0.427 91 C N 1.873 121.134 119.300 -0.065 0.000 2.401 91 C HA -0.142 4.318 4.460 0.000 0.000 0.276 91 C C 2.490 177.483 174.990 0.005 0.000 1.233 91 C CA 1.275 60.281 59.018 -0.021 0.000 1.753 91 C CB -1.783 25.945 27.740 -0.020 0.000 2.029 91 C HN 0.616 nan 8.230 nan 0.000 0.478 92 N N -0.883 117.816 118.700 -0.003 0.000 2.104 92 N HA -0.166 4.574 4.740 0.000 0.000 0.190 92 N C 1.538 177.139 175.510 0.152 0.000 1.024 92 N CA 1.656 54.740 53.050 0.056 0.000 0.853 92 N CB -0.409 38.113 38.487 0.058 0.000 1.008 92 N HN 0.733 nan 8.380 nan 0.000 0.424 93 H N -0.686 118.383 119.070 -0.000 0.000 2.457 93 H HA -0.010 4.546 4.556 -0.000 0.000 0.294 93 H C 1.543 176.871 175.328 -0.000 0.000 1.064 93 H CA 0.844 56.892 56.048 -0.000 0.000 1.330 93 H CB 0.248 30.010 29.762 -0.000 0.000 1.395 93 H HN 0.208 nan 8.280 nan 0.000 0.541 94 T N 0.586 115.215 114.554 0.124 0.000 2.978 94 T HA 0.006 4.356 4.350 0.000 0.000 0.262 94 T C 1.265 175.992 174.700 0.044 0.000 1.063 94 T CA 0.044 62.184 62.100 0.066 0.000 1.140 94 T CB 0.053 68.945 68.868 0.041 0.000 0.886 94 T HN -0.047 nan 8.240 nan 0.000 0.470 101 S N -0.166 115.534 115.700 0.000 0.000 2.382 101 S HA -0.125 4.345 4.470 0.000 0.000 0.228 101 S C 1.943 176.543 174.600 0.000 0.000 1.027 101 S CA 1.901 60.101 58.200 0.000 0.000 0.991 101 S CB -0.397 62.804 63.200 0.002 0.000 0.823 101 S HN 0.815 nan 8.310 nan 0.000 0.469 102 L N 2.203 123.427 121.223 0.001 0.000 2.046 102 L HA -0.028 4.312 4.340 0.000 0.000 0.208 102 L C 1.887 178.757 176.870 -0.000 0.000 1.077 102 L CA 2.107 56.947 54.840 0.001 0.000 0.747 102 L CB -1.158 40.902 42.059 0.002 0.000 0.896 102 L HN 0.235 nan 8.230 nan 0.000 0.432 103 D N -0.268 120.131 120.400 -0.001 0.000 2.097 103 D HA -0.167 4.473 4.640 0.000 0.000 0.195 103 D C 2.193 178.492 176.300 -0.002 0.000 0.989 103 D CA 1.561 55.560 54.000 -0.001 0.000 0.827 103 D CB -0.176 40.623 40.800 -0.002 0.000 0.966 103 D HN 0.449 nan 8.370 nan 0.000 0.456 104 A N 0.940 123.759 122.820 -0.002 0.000 1.892 104 A HA -0.258 4.062 4.320 0.000 0.000 0.218 104 A C 2.167 179.750 177.584 -0.002 0.000 1.188 104 A CA 2.152 54.187 52.037 -0.002 0.000 0.631 104 A CB -0.635 18.364 19.000 -0.002 0.000 0.822 104 A HN 0.165 nan 8.150 nan 0.000 0.447 105 E N -0.088 120.111 120.200 -0.001 0.000 2.051 105 E HA -0.199 4.151 4.350 0.000 0.000 0.192 105 E C 1.996 178.595 176.600 -0.002 0.000 0.991 105 E CA 1.914 58.313 56.400 -0.001 0.000 0.799 105 E CB -0.243 29.456 29.700 -0.001 0.000 0.748 105 E HN 0.578 nan 8.360 nan 0.000 0.449 106 K N -0.656 119.743 120.400 -0.001 0.000 2.103 106 K HA -0.112 4.208 4.320 0.000 0.000 0.207 106 K C 1.951 178.549 176.600 -0.002 0.000 1.048 106 K CA 1.348 57.634 56.287 -0.002 0.000 0.930 106 K CB -0.260 32.239 32.500 -0.001 0.000 0.716 106 K HN 0.210 nan 8.250 nan 0.000 0.444 107 A N 0.732 123.550 122.820 -0.002 0.000 1.897 107 A HA -0.217 4.103 4.320 0.000 0.000 0.215 107 A C 2.073 179.656 177.584 -0.003 0.000 1.181 107 A CA 1.594 53.630 52.037 -0.003 0.000 0.620 107 A CB -0.607 18.392 19.000 -0.003 0.000 0.821 107 A HN 0.539 nan 8.150 nan 0.000 0.443 108 Q N -0.295 119.504 119.800 -0.003 0.000 2.084 108 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 108 Q C 1.955 177.953 176.000 -0.003 0.000 0.978 108 Q CA 1.967 57.768 55.803 -0.003 0.000 0.844 108 Q CB -0.711 28.025 28.738 -0.003 0.000 0.898 108 Q HN 0.449 nan 8.270 nan 0.000 0.426 109 G N 0.454 109.252 108.800 -0.003 0.000 2.422 109 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 109 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 109 G C 1.350 176.248 174.900 -0.004 0.000 1.146 109 G CA 0.906 46.004 45.100 -0.003 0.000 0.769 109 G HN 0.449 nan 8.290 nan 0.000 0.547 110 Q N 0.952 120.750 119.800 -0.004 0.000 1.993 110 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 110 Q C 2.424 178.421 176.000 -0.005 0.000 0.984 110 Q CA 2.302 58.102 55.803 -0.004 0.000 0.837 110 Q CB -0.428 28.308 28.738 -0.003 0.000 0.902 110 Q HN 0.525 nan 8.270 nan 0.000 0.423 111 K N -0.382 120.015 120.400 -0.005 0.000 2.103 111 K HA -0.255 4.065 4.320 0.000 0.000 0.207 111 K C 1.982 178.578 176.600 -0.006 0.000 1.048 111 K CA 1.699 57.983 56.287 -0.005 0.000 0.930 111 K CB -0.184 32.313 32.500 -0.004 0.000 0.716 111 K HN 0.023 nan 8.250 nan 0.000 0.444 112 K N 0.865 121.262 120.400 -0.005 0.000 2.025 112 K HA -0.071 4.249 4.320 0.000 0.000 0.207 112 K C 1.843 178.439 176.600 -0.007 0.000 1.049 112 K CA 1.582 57.865 56.287 -0.006 0.000 0.933 112 K CB -0.451 32.046 32.500 -0.005 0.000 0.714 112 K HN 0.074 nan 8.250 nan 0.000 0.438 113 V N 2.438 122.348 119.914 -0.007 0.000 2.223 113 V HA -0.280 3.840 4.120 0.000 0.000 0.244 113 V C 2.325 178.413 176.094 -0.010 0.000 1.045 113 V CA 2.375 64.670 62.300 -0.008 0.000 1.000 113 V CB -0.846 30.973 31.823 -0.007 0.000 0.635 113 V HN 0.641 nan 8.190 nan 0.000 0.445 114 E N 1.138 121.333 120.200 -0.010 0.000 2.273 114 E HA -0.333 4.017 4.350 0.000 0.000 0.198 114 E C 1.998 178.589 176.600 -0.014 0.000 1.002 114 E CA 1.823 58.216 56.400 -0.012 0.000 0.828 114 E CB -0.460 29.234 29.700 -0.009 0.000 0.747 114 E HN 0.857 nan 8.360 nan 0.000 0.491 115 E N 1.313 121.505 120.200 -0.012 0.000 2.208 115 E HA -0.126 4.224 4.350 0.000 0.000 0.193 115 E C 2.123 178.714 176.600 -0.016 0.000 0.988 115 E CA 0.520 56.912 56.400 -0.013 0.000 0.828 115 E CB -0.090 29.604 29.700 -0.010 0.000 0.763 115 E HN 0.398 nan 8.360 nan 0.000 0.478 116 L N 0.988 122.202 121.223 -0.015 0.000 2.341 116 L HA -0.021 4.319 4.340 0.000 0.000 0.214 116 L C 2.294 179.151 176.870 -0.022 0.000 1.115 116 L CA 1.000 55.830 54.840 -0.017 0.000 0.820 116 L CB -0.215 41.836 42.059 -0.013 0.000 0.944 116 L HN 0.292 nan 8.230 nan 0.000 0.452 117 E N -0.562 119.623 120.200 -0.024 0.000 2.340 117 E HA -0.009 4.341 4.350 0.000 0.000 0.194 117 E C 2.091 178.665 176.600 -0.044 0.000 0.996 117 E CA 0.789 57.171 56.400 -0.031 0.000 0.869 117 E CB -0.176 29.509 29.700 -0.025 0.000 0.835 117 E HN 0.308 nan 8.360 nan 0.000 0.493 118 G N 1.909 110.685 108.800 -0.040 0.000 2.422 118 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 118 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 118 G C 1.461 176.328 174.900 -0.056 0.000 1.140 118 G CA 0.783 45.853 45.100 -0.049 0.000 0.775 118 G HN 0.345 nan 8.290 nan 0.000 0.545 119 E N -0.058 120.117 120.200 -0.042 0.000 2.051 119 E HA -0.093 4.257 4.350 0.000 0.000 0.192 119 E C 2.388 178.958 176.600 -0.050 0.000 0.991 119 E CA 0.788 57.166 56.400 -0.038 0.000 0.799 119 E CB -0.183 29.502 29.700 -0.026 0.000 0.748 119 E HN 0.455 nan 8.360 nan 0.000 0.449 120 I N 0.404 120.943 120.570 -0.051 0.000 2.142 120 I HA -0.287 3.883 4.170 0.000 0.000 0.240 120 I C 2.484 178.544 176.117 -0.095 0.000 1.078 120 I CA 1.501 62.768 61.300 -0.056 0.000 1.343 120 I CB -0.299 37.675 38.000 -0.043 0.000 1.046 120 I HN 0.165 nan 8.210 nan 0.000 0.405 121 T N -0.228 114.247 114.554 -0.133 0.000 2.699 121 T HA -0.219 4.131 4.350 0.000 0.000 0.268 121 T C 1.844 176.311 174.700 -0.389 0.000 1.036 121 T CA 2.152 64.095 62.100 -0.261 0.000 1.147 121 T CB -0.334 68.389 68.868 -0.242 0.000 0.862 121 T HN 0.396 nan 8.240 nan 0.000 0.446 122 T N 1.696 116.119 114.554 -0.218 0.000 2.904 122 T HA 0.038 4.388 4.350 0.000 0.000 0.267 122 T C 1.760 176.420 174.700 -0.066 0.000 1.059 122 T CA 0.490 62.508 62.100 -0.136 0.000 1.137 122 T CB -0.198 68.633 68.868 -0.062 0.000 0.879 122 T HN 0.073 nan 8.240 nan 0.000 0.467 123 L N 1.798 122.984 121.223 -0.061 0.000 2.072 123 L HA 0.082 4.422 4.340 0.000 0.000 0.205 123 L C 2.254 179.120 176.870 -0.006 0.000 1.079 123 L CA 1.370 56.196 54.840 -0.023 0.000 0.752 123 L CB -1.115 40.932 42.059 -0.021 0.000 0.906 123 L HN 0.163 nan 8.230 nan 0.000 0.436 124 N N -0.984 117.696 118.700 -0.033 0.000 2.120 124 N HA -0.198 4.542 4.740 0.000 0.000 0.188 124 N C 1.826 177.413 175.510 0.128 0.000 1.024 124 N CA 1.138 54.200 53.050 0.020 0.000 0.852 124 N CB -0.221 38.265 38.487 -0.001 0.000 1.003 124 N HN 0.381 nan 8.380 nan 0.000 0.424 125 H N 1.101 120.171 119.070 -0.000 0.000 2.353 125 H HA 0.041 4.597 4.556 0.000 0.000 0.300 125 H C 1.896 177.224 175.328 -0.000 0.000 1.090 125 H CA 0.986 57.034 56.048 -0.000 0.000 1.327 125 H CB -0.114 29.648 29.762 -0.000 0.000 1.383 125 H HN 0.233 nan 8.280 nan 0.000 0.508 126 K N -0.166 120.312 120.400 0.130 0.000 2.152 126 K HA -0.118 4.202 4.320 0.000 0.000 0.206 126 K C 2.034 178.663 176.600 0.049 0.000 1.048 126 K CA 0.791 57.118 56.287 0.068 0.000 0.933 126 K CB -0.150 32.375 32.500 0.042 0.000 0.721 126 K HN 0.075 nan 8.250 nan 0.000 0.447 127 L N 1.422 122.676 121.223 0.052 0.000 2.209 127 L HA -0.110 4.230 4.340 0.000 0.000 0.207 127 L C 2.099 178.990 176.870 0.035 0.000 1.094 127 L CA 1.394 56.255 54.840 0.036 0.000 0.790 127 L CB -0.101 41.977 42.059 0.031 0.000 0.932 127 L HN 0.113 nan 8.230 nan 0.000 0.447 128 Q N -0.733 119.097 119.800 0.049 0.000 2.084 128 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 128 Q C 1.593 177.601 176.000 0.013 0.000 0.978 128 Q CA 1.754 57.575 55.803 0.030 0.000 0.844 128 Q CB -0.197 28.558 28.738 0.028 0.000 0.898 128 Q HN 0.457 nan 8.270 nan 0.000 0.426 129 D N 0.362 120.772 120.400 0.017 0.000 2.178 129 D HA -0.079 4.561 4.640 0.000 0.000 0.202 129 D C 1.659 177.964 176.300 0.008 0.000 0.974 129 D CA 1.249 55.253 54.000 0.007 0.000 0.841 129 D CB -0.081 40.726 40.800 0.010 0.000 0.953 129 D HN 0.282 nan 8.370 nan 0.000 0.478 130 A N -0.004 122.824 122.820 0.013 0.000 1.898 130 A HA -0.052 4.268 4.320 0.000 0.000 0.214 130 A C 2.338 179.927 177.584 0.008 0.000 1.183 130 A CA 1.195 53.238 52.037 0.010 0.000 0.622 130 A CB -0.488 18.519 19.000 0.012 0.000 0.824 130 A HN 0.102 nan 8.150 nan 0.000 0.444 131 S N 0.110 115.815 115.700 0.009 0.000 2.370 131 S HA -0.128 4.342 4.470 0.000 0.000 0.226 131 S C 2.272 176.875 174.600 0.004 0.000 1.033 131 S CA 1.342 59.546 58.200 0.007 0.000 1.011 131 S CB -0.438 62.768 63.200 0.009 0.000 0.852 131 S HN 0.776 nan 8.310 nan 0.000 0.457 132 A N 1.387 124.208 122.820 0.002 0.000 1.845 132 A HA -0.144 4.176 4.320 0.000 0.000 0.215 132 A C 2.016 179.600 177.584 -0.001 0.000 1.195 132 A CA 1.948 53.984 52.037 -0.001 0.000 0.616 132 A CB -0.875 18.122 19.000 -0.005 0.000 0.832 132 A HN 0.479 nan 8.150 nan 0.000 0.443 133 E N -0.147 120.053 120.200 -0.000 0.000 2.097 133 E HA -0.164 4.186 4.350 0.000 0.000 0.196 133 E C 1.786 178.386 176.600 0.001 0.000 1.000 133 E CA 1.710 58.110 56.400 0.000 0.000 0.804 133 E CB -0.446 29.255 29.700 0.001 0.000 0.740 133 E HN 0.249 nan 8.360 nan 0.000 0.454 134 V N 0.501 120.416 119.914 0.002 0.000 2.220 134 V HA -0.277 3.843 4.120 0.000 0.000 0.246 134 V C 2.403 178.498 176.094 0.001 0.000 1.049 134 V CA 2.311 64.612 62.300 0.002 0.000 1.003 134 V CB -0.732 31.093 31.823 0.003 0.000 0.634 134 V HN 0.348 nan 8.190 nan 0.000 0.444 135 E N 0.015 120.216 120.200 0.001 0.000 2.267 135 E HA -0.235 4.115 4.350 0.000 0.000 0.197 135 E C 2.271 178.871 176.600 -0.000 0.000 0.998 135 E CA 1.414 57.814 56.400 0.000 0.000 0.830 135 E CB -0.252 29.448 29.700 0.000 0.000 0.751 135 E HN 0.457 nan 8.360 nan 0.000 0.491 136 R N -0.680 119.820 120.500 -0.001 0.000 2.140 136 R HA -0.005 4.335 4.340 0.000 0.000 0.213 136 R C 1.538 177.837 176.300 -0.001 0.000 1.059 136 R CA 0.502 56.602 56.100 -0.001 0.000 1.000 136 R CB -0.044 30.255 30.300 -0.002 0.000 0.910 136 R HN 0.205 nan 8.270 nan 0.000 0.455 137 L N 1.082 122.305 121.223 -0.000 0.000 2.217 137 L HA 0.039 4.379 4.340 0.000 0.000 0.211 137 L C 2.489 179.359 176.870 0.000 0.000 1.107 137 L CA 1.386 56.226 54.840 -0.000 0.000 0.783 137 L CB -0.630 41.429 42.059 0.000 0.000 0.919 137 L HN 0.132 nan 8.230 nan 0.000 0.442 138 R N -0.694 119.806 120.500 0.000 0.000 2.092 138 R HA -0.135 4.205 4.340 0.000 0.000 0.231 138 R C 2.438 178.738 176.300 -0.000 0.000 1.119 138 R CA 1.151 57.252 56.100 0.000 0.000 0.970 138 R CB -0.033 30.267 30.300 0.000 0.000 0.864 138 R HN 0.165 nan 8.270 nan 0.000 0.440 139 R N 0.362 120.862 120.500 -0.000 0.000 2.075 139 R HA -0.090 4.250 4.340 0.000 0.000 0.232 139 R C 1.917 178.216 176.300 -0.001 0.000 1.126 139 R CA 1.697 57.797 56.100 -0.000 0.000 0.963 139 R CB 0.030 30.329 30.300 -0.001 0.000 0.858 139 R HN 0.309 nan 8.270 nan 0.000 0.435 140 E N 0.101 120.301 120.200 -0.001 0.000 2.072 140 E HA -0.220 4.130 4.350 0.000 0.000 0.191 140 E C 1.743 178.342 176.600 -0.000 0.000 0.985 140 E CA 0.953 57.353 56.400 -0.001 0.000 0.801 140 E CB -0.224 29.476 29.700 -0.001 0.000 0.750 140 E HN 0.380 nan 8.360 nan 0.000 0.452 141 N N 1.741 120.441 118.700 -0.000 0.000 2.060 141 N HA -0.262 4.478 4.740 0.000 0.000 0.195 141 N C 1.794 177.303 175.510 -0.000 0.000 1.028 141 N CA 2.022 55.072 53.050 0.000 0.000 0.861 141 N CB -0.039 38.448 38.487 0.000 0.000 1.029 141 N HN 0.355 nan 8.380 nan 0.000 0.428 142 Q N -0.420 119.380 119.800 -0.000 0.000 2.432 142 Q HA 0.063 4.403 4.340 0.000 0.000 0.205 142 Q C 1.987 177.987 176.000 -0.000 0.000 0.945 142 Q CA 0.605 56.408 55.803 -0.000 0.000 0.924 142 Q CB 0.147 28.885 28.738 -0.000 0.000 1.016 142 Q HN 0.141 nan 8.270 nan 0.000 0.503 143 V N 1.211 121.125 119.914 -0.000 0.000 2.379 143 V HA -0.147 3.973 4.120 0.000 0.000 0.243 143 V C 2.092 178.185 176.094 -0.000 0.000 1.035 143 V CA 1.060 63.360 62.300 -0.000 0.000 1.035 143 V CB -0.296 31.526 31.823 -0.001 0.000 0.673 143 V HN 0.326 nan 8.190 nan 0.000 0.457 144 L N 0.014 121.236 121.223 -0.000 0.000 2.456 144 L HA -0.114 4.226 4.340 0.000 0.000 0.224 144 L C 2.510 179.380 176.870 -0.000 0.000 1.148 144 L CA 1.158 55.998 54.840 -0.000 0.000 0.825 144 L CB -0.298 41.761 42.059 -0.000 0.000 0.937 144 L HN 0.336 nan 8.230 nan 0.000 0.450 145 S N -0.876 114.824 115.700 -0.000 0.000 2.436 145 S HA -0.040 4.430 4.470 0.000 0.000 0.228 145 S C 1.384 175.984 174.600 -0.000 0.000 1.014 145 S CA 0.569 58.769 58.200 -0.000 0.000 0.950 145 S CB 0.193 63.393 63.200 0.000 0.000 0.784 145 S HN 0.219 nan 8.310 nan 0.000 0.504 146 V N 3.470 123.384 119.914 -0.000 0.000 3.249 146 V HA 0.331 4.451 4.120 0.000 0.000 0.338 146 V C 0.474 176.567 176.094 -0.000 0.000 1.363 146 V CA -0.173 62.127 62.300 -0.000 0.000 1.205 146 V CB -0.888 30.934 31.823 -0.000 0.000 1.164 146 V HN 0.369 nan 8.190 nan 0.000 0.458 147 R N 0.000 120.500 120.500 -0.000 0.000 0.000 147 R HA 0.000 4.340 4.340 0.000 0.000 0.000 147 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 147 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 147 R HN 0.000 nan 8.270 nan 0.000 0.000