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 3bbo_1_4 DATA FIRST_RESID 104 DATA SEQUENCE SRKSLARTHG FRLRMSTTSG RALLKRRRAK GRKILCT 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.618 174.600 0.031 0.000 1.055 104 S CA 0.000 58.214 58.200 0.023 0.000 1.107 104 S CB 0.000 63.215 63.200 0.025 0.000 0.593 105 R N 1.759 122.274 120.500 0.026 0.000 2.152 105 R HA -0.016 4.324 4.340 0.000 0.000 0.232 105 R C 1.541 177.863 176.300 0.037 0.000 1.117 105 R CA 1.260 57.379 56.100 0.031 0.000 0.981 105 R CB -0.424 29.890 30.300 0.023 0.000 0.870 105 R HN 0.362 nan 8.270 nan 0.000 0.451 106 K N 1.355 121.772 120.400 0.029 0.000 2.148 106 K HA 0.064 4.385 4.320 0.000 0.000 0.204 106 K C 1.922 178.539 176.600 0.029 0.000 1.050 106 K CA 1.532 57.835 56.287 0.026 0.000 0.942 106 K CB -0.072 32.438 32.500 0.017 0.000 0.724 106 K HN 0.197 nan 8.250 nan 0.000 0.446 107 S N 0.423 116.144 115.700 0.036 0.000 2.345 107 S HA -0.065 4.405 4.470 0.000 0.000 0.220 107 S C 1.007 175.653 174.600 0.077 0.000 1.031 107 S CA 1.121 59.345 58.200 0.039 0.000 0.996 107 S CB -0.197 63.031 63.200 0.047 0.000 0.882 107 S HN 0.181 nan 8.310 nan 0.000 0.445 108 L N 0.886 122.192 121.223 0.138 0.000 2.747 108 L HA 0.293 4.634 4.340 0.000 0.000 0.248 108 L C 1.346 178.323 176.870 0.177 0.000 1.191 108 L CA 0.334 55.330 54.840 0.260 0.000 1.003 108 L CB -0.814 41.343 42.059 0.163 0.000 1.235 108 L HN 0.306 nan 8.230 nan 0.000 0.426 109 A N -1.215 121.663 122.820 0.097 0.000 2.141 109 A HA 0.163 4.483 4.320 0.000 0.000 0.196 109 A C 2.221 179.827 177.584 0.037 0.000 1.502 109 A CA -0.157 51.924 52.037 0.073 0.000 1.075 109 A CB 0.037 19.070 19.000 0.055 0.000 1.217 109 A HN 0.259 nan 8.150 nan 0.000 0.477 110 R N -0.678 119.824 120.500 0.003 0.000 2.173 110 R HA 0.018 4.358 4.340 0.000 0.000 0.208 110 R C 1.673 177.932 176.300 -0.068 0.000 1.035 110 R CA 1.730 57.816 56.100 -0.024 0.000 1.004 110 R CB 0.101 30.386 30.300 -0.025 0.000 0.917 110 R HN 0.385 nan 8.270 nan 0.000 0.462 111 T N -1.545 112.925 114.554 -0.140 0.000 2.955 111 T HA 0.119 4.469 4.350 0.000 0.000 0.251 111 T C 0.520 175.023 174.700 -0.329 0.000 1.002 111 T CA -0.062 61.878 62.100 -0.267 0.000 0.970 111 T CB 0.228 68.853 68.868 -0.406 0.000 1.091 111 T HN 0.269 nan 8.240 nan 0.000 0.495 112 H N 0.301 119.384 119.070 0.021 0.000 2.592 112 H HA 0.440 4.996 4.556 0.000 0.000 0.279 112 H C 1.100 176.459 175.328 0.052 0.000 1.089 112 H CA -0.200 55.867 56.048 0.032 0.000 1.150 112 H CB 0.159 29.938 29.762 0.028 0.000 1.575 112 H HN 0.380 nan 8.280 nan 0.000 0.547 113 G N -0.287 108.584 108.800 0.119 0.000 2.572 113 G HA2 0.090 4.050 3.960 0.000 0.000 0.261 113 G HA3 0.090 4.050 3.960 0.000 0.000 0.261 113 G C 0.521 175.515 174.900 0.156 0.000 1.197 113 G CA -0.412 44.764 45.100 0.127 0.000 0.870 113 G HN 0.202 nan 8.290 nan 0.000 0.548 114 F N 0.480 120.447 119.950 0.027 0.000 2.163 114 F HA 0.032 4.559 4.527 0.000 0.000 0.297 114 F C 2.759 178.567 175.800 0.014 0.000 1.094 114 F CA 1.230 59.242 58.000 0.021 0.000 1.290 114 F CB 0.054 39.064 39.000 0.016 0.000 1.017 114 F HN 0.407 nan 8.300 nan 0.000 0.483 115 R N 0.084 120.556 120.500 -0.046 0.000 2.189 115 R HA -0.100 4.240 4.340 0.000 0.000 0.223 115 R C 2.227 178.446 176.300 -0.135 0.000 1.092 115 R CA 0.833 56.845 56.100 -0.147 0.000 0.989 115 R CB -0.596 29.693 30.300 -0.018 0.000 0.876 115 R HN 0.328 nan 8.270 nan 0.000 0.457 116 L N 1.246 122.423 121.223 -0.077 0.000 2.046 116 L HA -0.154 4.186 4.340 0.000 0.000 0.208 116 L C 1.789 178.605 176.870 -0.091 0.000 1.077 116 L CA 1.864 56.665 54.840 -0.064 0.000 0.747 116 L CB -0.386 41.652 42.059 -0.036 0.000 0.896 116 L HN 0.135 nan 8.230 nan 0.000 0.432 117 R N -0.621 119.806 120.500 -0.122 0.000 2.148 117 R HA -0.038 4.302 4.340 0.000 0.000 0.223 117 R C 1.893 178.091 176.300 -0.169 0.000 1.088 117 R CA 0.675 56.700 56.100 -0.124 0.000 0.985 117 R CB -0.483 29.750 30.300 -0.112 0.000 0.880 117 R HN 0.402 nan 8.270 nan 0.000 0.451 118 M N -0.051 119.396 119.600 -0.254 0.000 2.557 118 M HA 0.021 4.501 4.480 0.000 0.000 0.259 118 M C 1.926 178.146 176.300 -0.134 0.000 1.086 118 M CA 0.836 55.996 55.300 -0.233 0.000 1.096 118 M CB -0.694 31.718 32.600 -0.315 0.000 1.424 118 M HN 0.016 nan 8.290 nan 0.000 0.488 119 S N 0.547 116.182 115.700 -0.108 0.000 2.338 119 S HA 0.009 4.479 4.470 0.000 0.000 0.197 119 S C 0.903 175.469 174.600 -0.057 0.000 0.990 119 S CA 0.689 58.846 58.200 -0.071 0.000 0.920 119 S CB -0.357 62.807 63.200 -0.060 0.000 0.903 119 S HN 0.543 nan 8.310 nan 0.000 0.542 120 T N 1.176 115.699 114.554 -0.053 0.000 2.908 120 T HA 0.118 4.469 4.350 0.000 0.000 0.301 120 T C 0.949 175.626 174.700 -0.040 0.000 1.019 120 T CA 0.409 62.484 62.100 -0.041 0.000 1.152 120 T CB 0.648 69.494 68.868 -0.038 0.000 0.966 120 T HN 0.321 nan 8.240 nan 0.000 0.540 121 T N 2.579 117.114 114.554 -0.031 0.000 2.867 121 T HA -0.125 4.225 4.350 0.000 0.000 0.268 121 T C 2.363 177.049 174.700 -0.023 0.000 1.057 121 T CA 1.449 63.533 62.100 -0.027 0.000 1.136 121 T CB -0.513 68.342 68.868 -0.021 0.000 0.874 121 T HN 0.939 nan 8.240 nan 0.000 0.466 122 S N 1.125 116.813 115.700 -0.020 0.000 2.442 122 S HA -0.008 4.462 4.470 0.000 0.000 0.236 122 S C 2.163 176.754 174.600 -0.015 0.000 1.007 122 S CA 1.062 59.252 58.200 -0.015 0.000 0.965 122 S CB -0.637 62.554 63.200 -0.014 0.000 0.773 122 S HN 0.535 nan 8.310 nan 0.000 0.504 123 G N 0.814 109.600 108.800 -0.023 0.000 2.887 123 G HA2 0.136 4.097 3.960 0.000 0.000 0.211 123 G HA3 0.136 4.097 3.960 0.000 0.000 0.211 123 G C 1.367 176.249 174.900 -0.030 0.000 1.152 123 G CA -0.536 44.550 45.100 -0.024 0.000 0.769 123 G HN 0.479 nan 8.290 nan 0.000 0.541 124 R N 0.435 120.915 120.500 -0.033 0.000 2.377 124 R HA 0.138 4.478 4.340 0.000 0.000 0.207 124 R C 1.673 177.962 176.300 -0.018 0.000 1.075 124 R CA 0.689 56.769 56.100 -0.035 0.000 1.035 124 R CB 0.058 30.338 30.300 -0.033 0.000 0.857 124 R HN 0.308 nan 8.270 nan 0.000 0.475 125 A N -0.310 122.504 122.820 -0.010 0.000 2.551 125 A HA 0.090 4.410 4.320 0.000 0.000 0.252 125 A C 1.349 178.937 177.584 0.006 0.000 1.199 125 A CA -0.316 51.721 52.037 -0.001 0.000 0.972 125 A CB 0.286 19.286 19.000 -0.001 0.000 1.153 125 A HN 0.172 nan 8.150 nan 0.000 0.559 126 L N 0.055 121.282 121.223 0.006 0.000 2.007 126 L HA 0.092 4.432 4.340 0.000 0.000 0.205 126 L C 1.971 178.858 176.870 0.029 0.000 1.073 126 L CA 1.903 56.753 54.840 0.018 0.000 0.744 126 L CB -0.611 41.459 42.059 0.019 0.000 0.898 126 L HN 0.388 nan 8.230 nan 0.000 0.435 127 L N -0.196 121.049 121.223 0.037 0.000 2.349 127 L HA -0.212 4.128 4.340 0.000 0.000 0.220 127 L C 2.467 179.364 176.870 0.046 0.000 1.130 127 L CA 1.011 55.886 54.840 0.060 0.000 0.791 127 L CB -0.724 41.389 42.059 0.090 0.000 0.918 127 L HN 0.324 nan 8.230 nan 0.000 0.444 128 K N 1.386 121.805 120.400 0.031 0.000 2.009 128 K HA -0.161 4.159 4.320 0.000 0.000 0.210 128 K C 1.830 178.443 176.600 0.023 0.000 1.049 128 K CA 1.569 57.871 56.287 0.024 0.000 0.929 128 K CB -0.104 32.405 32.500 0.016 0.000 0.714 128 K HN 0.140 nan 8.250 nan 0.000 0.440 129 R N 0.159 120.672 120.500 0.021 0.000 2.340 129 R HA 0.100 4.440 4.340 0.000 0.000 0.215 129 R C 1.288 177.601 176.300 0.021 0.000 1.017 129 R CA 0.050 56.161 56.100 0.018 0.000 1.111 129 R CB 0.156 30.466 30.300 0.016 0.000 1.049 129 R HN 0.092 nan 8.270 nan 0.000 0.490 130 R N 0.219 120.736 120.500 0.028 0.000 2.125 130 R HA 0.060 4.400 4.340 0.000 0.000 0.195 130 R C 2.123 178.439 176.300 0.027 0.000 1.138 130 R CA 0.813 56.931 56.100 0.030 0.000 1.123 130 R CB -0.296 30.031 30.300 0.045 0.000 1.049 130 R HN 0.233 nan 8.270 nan 0.000 0.503 131 R N 0.695 121.214 120.500 0.032 0.000 2.075 131 R HA 0.198 4.538 4.340 0.000 0.000 0.226 131 R C 1.986 178.298 176.300 0.019 0.000 1.114 131 R CA 1.368 57.484 56.100 0.026 0.000 0.972 131 R CB -0.526 29.794 30.300 0.034 0.000 0.869 131 R HN 0.055 nan 8.270 nan 0.000 0.437 132 A N 1.477 124.308 122.820 0.019 0.000 2.067 132 A HA -0.100 4.220 4.320 0.000 0.000 0.219 132 A C 2.084 179.675 177.584 0.012 0.000 1.158 132 A CA 1.313 53.359 52.037 0.014 0.000 0.661 132 A CB -0.321 18.687 19.000 0.014 0.000 0.801 132 A HN 0.431 nan 8.150 nan 0.000 0.452 133 K N -1.465 118.943 120.400 0.013 0.000 2.211 133 K HA 0.173 4.493 4.320 0.000 0.000 0.201 133 K C 1.001 177.606 176.600 0.008 0.000 1.052 133 K CA 0.959 57.252 56.287 0.010 0.000 0.973 133 K CB -0.063 32.443 32.500 0.011 0.000 0.766 133 K HN 0.673 nan 8.250 nan 0.000 0.466 134 G N 1.451 110.256 108.800 0.009 0.000 2.143 134 G HA2 -0.148 3.812 3.960 0.000 0.000 0.175 134 G HA3 -0.148 3.812 3.960 0.000 0.000 0.175 134 G C -0.518 174.384 174.900 0.004 0.000 1.004 134 G CA -0.445 44.658 45.100 0.006 0.000 0.671 134 G HN 0.072 nan 8.290 nan 0.000 0.512 135 R N 0.422 120.927 120.500 0.007 0.000 2.694 135 R HA 0.300 4.640 4.340 0.000 0.000 0.268 135 R C 1.516 177.817 176.300 0.001 0.000 1.061 135 R CA 0.333 56.436 56.100 0.005 0.000 1.133 135 R CB 0.688 30.995 30.300 0.011 0.000 1.020 135 R HN 0.461 nan 8.270 nan 0.000 0.475 136 K N 1.738 122.136 120.400 -0.003 0.000 1.974 136 K HA 0.046 4.367 4.320 0.000 0.000 0.211 136 K C 0.784 177.376 176.600 -0.013 0.000 1.039 136 K CA 0.801 57.083 56.287 -0.009 0.000 0.947 136 K CB 0.057 32.551 32.500 -0.011 0.000 0.735 136 K HN 0.531 nan 8.250 nan 0.000 0.441 137 I N 1.806 122.369 120.570 -0.012 0.000 2.385 137 I HA 0.040 4.210 4.170 0.000 0.000 0.294 137 I C 0.636 176.756 176.117 0.006 0.000 0.988 137 I CA -0.457 60.834 61.300 -0.015 0.000 1.265 137 I CB 1.203 39.192 38.000 -0.018 0.000 1.388 137 I HN 0.321 nan 8.210 nan 0.000 0.480 138 L N 6.289 127.520 121.223 0.013 0.000 2.395 138 L HA 0.042 4.382 4.340 0.000 0.000 0.218 138 L C 0.545 177.477 176.870 0.103 0.000 1.130 138 L CA 0.309 55.191 54.840 0.069 0.000 0.826 138 L CB -0.327 41.803 42.059 0.117 0.000 0.941 138 L HN 0.645 nan 8.230 nan 0.000 0.451 139 C N -2.114 117.233 119.300 0.079 0.000 3.704 139 C HA 0.558 5.018 4.460 0.000 0.000 0.338 139 C C 0.824 175.837 174.990 0.039 0.000 3.585 139 C CA -0.553 58.523 59.018 0.097 0.000 1.633 139 C CB 1.593 29.419 27.740 0.144 0.000 4.025 139 C HN 0.126 nan 8.230 nan 0.000 0.531 140 T N 0.000 114.572 114.554 0.030 0.000 3.816 140 T HA 0.000 4.350 4.350 0.000 0.000 0.228 140 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 140 T CB 0.000 68.795 68.868 -0.122 0.000 0.612 140 T HN 0.000 nan 8.240 nan 0.000 0.658