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 2oqq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAYLSELEN RVKDLENKNS ELEERLSTLQ NENQMLRHIL KN 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 175.010 174.900 0.183 0.000 0.946 1 G CA 0.000 45.234 45.100 0.223 0.000 0.502 2 S N -0.891 114.873 115.700 0.107 0.000 2.412 2 S HA 0.332 4.803 4.470 0.001 0.000 0.223 2 S C 2.547 177.181 174.600 0.055 0.000 1.048 2 S CA 1.783 60.019 58.200 0.061 0.000 0.954 2 S CB -0.404 62.819 63.200 0.039 0.000 0.840 2 S HN 1.660 nan 8.310 nan 0.000 0.503 3 A N 1.252 124.116 122.820 0.074 0.000 1.877 3 A HA -0.019 4.301 4.320 0.001 0.000 0.216 3 A C 2.132 179.770 177.584 0.090 0.000 1.186 3 A CA 1.676 53.753 52.037 0.066 0.000 0.620 3 A CB -1.334 17.706 19.000 0.067 0.000 0.822 3 A HN 0.732 nan 8.150 nan 0.000 0.443 4 Y N -0.002 120.298 120.300 -0.000 0.000 2.163 4 Y HA -0.083 4.467 4.550 0.000 0.000 0.288 4 Y C 1.864 177.764 175.900 -0.000 0.000 1.136 4 Y CA 1.742 59.842 58.100 -0.000 0.000 1.147 4 Y CB -0.447 38.013 38.460 -0.000 0.000 0.987 4 Y HN 0.196 nan 8.280 nan 0.000 0.509 5 L N 0.520 121.597 121.223 -0.245 0.000 2.362 5 L HA -0.078 4.262 4.340 0.001 0.000 0.219 5 L C 2.158 178.906 176.870 -0.202 0.000 1.134 5 L CA 1.939 56.577 54.840 -0.337 0.000 0.807 5 L CB -0.654 41.346 42.059 -0.100 0.000 0.927 5 L HN 0.444 nan 8.230 nan 0.000 0.447 6 S N -1.375 114.254 115.700 -0.118 0.000 2.470 6 S HA -0.063 4.408 4.470 0.001 0.000 0.222 6 S C 1.693 176.243 174.600 -0.084 0.000 1.024 6 S CA 0.444 58.598 58.200 -0.077 0.000 0.931 6 S CB -0.253 62.926 63.200 -0.035 0.000 0.791 6 S HN 0.630 nan 8.310 nan 0.000 0.513 7 E N 1.652 121.792 120.200 -0.100 0.000 2.481 7 E HA 0.139 4.489 4.350 0.001 0.000 0.195 7 E C 1.548 178.083 176.600 -0.109 0.000 1.047 7 E CA 0.470 56.824 56.400 -0.077 0.000 0.867 7 E CB -0.429 29.252 29.700 -0.032 0.000 0.858 7 E HN 0.583 nan 8.360 nan 0.000 0.513 8 L N -0.048 121.064 121.223 -0.186 0.000 2.357 8 L HA 0.191 4.531 4.340 0.001 0.000 0.211 8 L C 2.050 178.851 176.870 -0.115 0.000 1.075 8 L CA 0.463 55.198 54.840 -0.174 0.000 0.830 8 L CB -0.201 41.678 42.059 -0.300 0.000 0.996 8 L HN 0.108 nan 8.230 nan 0.000 0.467 9 E N 0.923 121.055 120.200 -0.113 0.000 2.158 9 E HA -0.151 4.200 4.350 0.001 0.000 0.191 9 E C 1.693 178.261 176.600 -0.054 0.000 0.982 9 E CA 1.037 57.392 56.400 -0.074 0.000 0.823 9 E CB -0.197 29.462 29.700 -0.069 0.000 0.766 9 E HN 0.497 nan 8.360 nan 0.000 0.468 10 N N 2.043 120.711 118.700 -0.054 0.000 2.216 10 N HA -0.201 4.540 4.740 0.001 0.000 0.183 10 N C 1.799 177.290 175.510 -0.031 0.000 1.017 10 N CA 0.996 54.023 53.050 -0.037 0.000 0.861 10 N CB -0.183 38.284 38.487 -0.033 0.000 0.986 10 N HN 0.065 nan 8.380 nan 0.000 0.428 11 R N 0.276 120.753 120.500 -0.037 0.000 2.148 11 R HA 0.062 4.402 4.340 0.001 0.000 0.223 11 R C 1.989 178.274 176.300 -0.025 0.000 1.088 11 R CA 0.577 56.661 56.100 -0.027 0.000 0.985 11 R CB 0.117 30.400 30.300 -0.028 0.000 0.880 11 R HN 0.071 nan 8.270 nan 0.000 0.451 12 V N 0.973 120.868 119.914 -0.031 0.000 2.379 12 V HA -0.195 3.925 4.120 0.001 0.000 0.245 12 V C 2.065 178.147 176.094 -0.020 0.000 1.044 12 V CA 1.651 63.935 62.300 -0.026 0.000 1.036 12 V CB -0.263 31.542 31.823 -0.031 0.000 0.664 12 V HN 0.318 nan 8.190 nan 0.000 0.453 13 K N -0.096 120.290 120.400 -0.022 0.000 2.002 13 K HA -0.238 4.082 4.320 0.001 0.000 0.209 13 K C 1.999 178.591 176.600 -0.014 0.000 1.048 13 K CA 2.010 58.286 56.287 -0.017 0.000 0.930 13 K CB -0.360 32.129 32.500 -0.018 0.000 0.714 13 K HN 0.413 nan 8.250 nan 0.000 0.438 14 D N 0.729 121.120 120.400 -0.014 0.000 2.117 14 D HA -0.142 4.499 4.640 0.001 0.000 0.197 14 D C 1.814 178.109 176.300 -0.009 0.000 0.987 14 D CA 0.786 54.779 54.000 -0.011 0.000 0.829 14 D CB 0.086 40.880 40.800 -0.010 0.000 0.961 14 D HN -0.037 nan 8.370 nan 0.000 0.460 15 L N 0.705 121.922 121.223 -0.010 0.000 2.083 15 L HA -0.116 4.224 4.340 0.001 0.000 0.209 15 L C 2.195 179.061 176.870 -0.008 0.000 1.083 15 L CA 1.569 56.404 54.840 -0.008 0.000 0.752 15 L CB -0.948 41.106 42.059 -0.009 0.000 0.899 15 L HN 0.276 nan 8.230 nan 0.000 0.433 16 E N -0.472 119.722 120.200 -0.009 0.000 2.051 16 E HA -0.195 4.155 4.350 0.001 0.000 0.192 16 E C 1.914 178.510 176.600 -0.007 0.000 0.991 16 E CA 0.908 57.303 56.400 -0.008 0.000 0.799 16 E CB -0.028 29.667 29.700 -0.009 0.000 0.748 16 E HN 0.509 nan 8.360 nan 0.000 0.449 17 N N 1.136 119.831 118.700 -0.007 0.000 2.043 17 N HA -0.183 4.558 4.740 0.001 0.000 0.193 17 N C 1.813 177.320 175.510 -0.006 0.000 1.037 17 N CA 1.145 54.191 53.050 -0.006 0.000 0.851 17 N CB -0.252 38.231 38.487 -0.007 0.000 1.027 17 N HN -0.022 nan 8.380 nan 0.000 0.422 18 K N 1.584 121.981 120.400 -0.006 0.000 2.063 18 K HA -0.024 4.297 4.320 0.001 0.000 0.208 18 K C 1.435 178.033 176.600 -0.005 0.000 1.048 18 K CA 1.487 57.771 56.287 -0.005 0.000 0.928 18 K CB -0.399 32.098 32.500 -0.005 0.000 0.713 18 K HN 0.292 nan 8.250 nan 0.000 0.442 19 N N -0.671 118.026 118.700 -0.005 0.000 2.244 19 N HA -0.073 4.668 4.740 0.001 0.000 0.183 19 N C 1.402 176.909 175.510 -0.004 0.000 1.016 19 N CA 1.034 54.081 53.050 -0.004 0.000 0.866 19 N CB 0.016 38.500 38.487 -0.004 0.000 0.980 19 N HN 0.075 nan 8.380 nan 0.000 0.430 20 S N 0.583 116.280 115.700 -0.005 0.000 2.406 20 S HA -0.123 4.348 4.470 0.001 0.000 0.228 20 S C 1.749 176.346 174.600 -0.004 0.000 1.020 20 S CA 0.714 58.912 58.200 -0.005 0.000 0.965 20 S CB -0.054 63.143 63.200 -0.005 0.000 0.798 20 S HN 0.370 nan 8.310 nan 0.000 0.488 21 E N 1.081 121.278 120.200 -0.004 0.000 2.072 21 E HA -0.062 4.289 4.350 0.001 0.000 0.191 21 E C 1.908 178.506 176.600 -0.004 0.000 0.985 21 E CA 0.714 57.111 56.400 -0.004 0.000 0.801 21 E CB -0.100 29.597 29.700 -0.004 0.000 0.750 21 E HN 0.401 nan 8.360 nan 0.000 0.452 22 L N 0.906 122.127 121.223 -0.004 0.000 2.083 22 L HA -0.183 4.158 4.340 0.001 0.000 0.209 22 L C 2.373 179.240 176.870 -0.005 0.000 1.083 22 L CA 1.270 56.108 54.840 -0.004 0.000 0.752 22 L CB -0.366 41.691 42.059 -0.004 0.000 0.899 22 L HN 0.195 nan 8.230 nan 0.000 0.433 23 E N -0.020 120.177 120.200 -0.005 0.000 2.153 23 E HA -0.227 4.124 4.350 0.001 0.000 0.194 23 E C 1.952 178.549 176.600 -0.005 0.000 0.988 23 E CA 1.110 57.507 56.400 -0.005 0.000 0.811 23 E CB -0.051 29.646 29.700 -0.004 0.000 0.746 23 E HN 0.608 nan 8.360 nan 0.000 0.466 24 E N 0.810 121.007 120.200 -0.005 0.000 2.072 24 E HA -0.118 4.232 4.350 0.001 0.000 0.190 24 E C 2.155 178.751 176.600 -0.006 0.000 0.982 24 E CA 0.563 56.960 56.400 -0.005 0.000 0.803 24 E CB -0.057 29.640 29.700 -0.005 0.000 0.755 24 E HN 0.157 nan 8.360 nan 0.000 0.453 25 R N 0.364 120.861 120.500 -0.006 0.000 2.096 25 R HA -0.134 4.207 4.340 0.001 0.000 0.235 25 R C 2.272 178.567 176.300 -0.008 0.000 1.127 25 R CA 0.747 56.843 56.100 -0.007 0.000 0.968 25 R CB -0.274 30.022 30.300 -0.006 0.000 0.861 25 R HN 0.083 nan 8.270 nan 0.000 0.440 26 L N 0.515 121.733 121.223 -0.008 0.000 2.017 26 L HA -0.159 4.182 4.340 0.001 0.000 0.208 26 L C 2.476 179.340 176.870 -0.010 0.000 1.073 26 L CA 1.746 56.581 54.840 -0.009 0.000 0.745 26 L CB -0.928 41.127 42.059 -0.007 0.000 0.894 26 L HN 0.094 nan 8.230 nan 0.000 0.432 27 S N -1.756 113.938 115.700 -0.009 0.000 2.359 27 S HA -0.215 4.256 4.470 0.001 0.000 0.224 27 S C 1.987 176.579 174.600 -0.013 0.000 1.035 27 S CA 1.995 60.189 58.200 -0.010 0.000 1.018 27 S CB -0.276 62.919 63.200 -0.008 0.000 0.876 27 S HN 0.570 nan 8.310 nan 0.000 0.448 28 T N 2.886 117.433 114.554 -0.012 0.000 2.652 28 T HA -0.037 4.313 4.350 0.001 0.000 0.267 28 T C 1.759 176.448 174.700 -0.018 0.000 1.039 28 T CA 1.676 63.768 62.100 -0.014 0.000 1.153 28 T CB -0.497 68.364 68.868 -0.011 0.000 0.863 28 T HN 0.332 nan 8.240 nan 0.000 0.428 29 L N 0.648 121.861 121.223 -0.017 0.000 2.083 29 L HA -0.140 4.201 4.340 0.001 0.000 0.209 29 L C 2.905 179.759 176.870 -0.027 0.000 1.083 29 L CA 1.359 56.187 54.840 -0.020 0.000 0.752 29 L CB -0.608 41.441 42.059 -0.016 0.000 0.899 29 L HN 0.349 nan 8.230 nan 0.000 0.433 30 Q N -0.342 119.443 119.800 -0.025 0.000 2.124 30 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 30 Q C 1.990 177.963 176.000 -0.045 0.000 0.977 30 Q CA 1.292 57.077 55.803 -0.031 0.000 0.850 30 Q CB -0.129 28.595 28.738 -0.023 0.000 0.901 30 Q HN 0.505 nan 8.270 nan 0.000 0.429 31 N N 0.428 119.104 118.700 -0.039 0.000 2.270 31 N HA -0.148 4.592 4.740 0.001 0.000 0.181 31 N C 1.566 177.039 175.510 -0.061 0.000 1.016 31 N CA 0.882 53.904 53.050 -0.047 0.000 0.870 31 N CB 0.091 38.560 38.487 -0.030 0.000 0.979 31 N HN 0.342 nan 8.380 nan 0.000 0.431 32 E N 0.779 120.950 120.200 -0.048 0.000 2.072 32 E HA -0.072 4.278 4.350 0.001 0.000 0.190 32 E C 1.278 177.839 176.600 -0.065 0.000 0.982 32 E CA 0.711 57.083 56.400 -0.048 0.000 0.803 32 E CB 0.184 29.865 29.700 -0.031 0.000 0.755 32 E HN 0.217 nan 8.360 nan 0.000 0.453 33 N N 0.810 119.472 118.700 -0.063 0.000 2.120 33 N HA -0.213 4.528 4.740 0.001 0.000 0.188 33 N C 1.773 177.213 175.510 -0.118 0.000 1.024 33 N CA 1.222 54.231 53.050 -0.068 0.000 0.852 33 N CB -0.424 38.033 38.487 -0.049 0.000 1.003 33 N HN 0.278 nan 8.380 nan 0.000 0.424 34 Q N 0.493 120.196 119.800 -0.161 0.000 2.096 34 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 34 Q C 2.097 177.773 176.000 -0.540 0.000 0.982 34 Q CA 1.359 56.971 55.803 -0.319 0.000 0.850 34 Q CB -0.086 28.483 28.738 -0.280 0.000 0.901 34 Q HN 0.369 nan 8.270 nan 0.000 0.422 35 M N -0.349 119.064 119.600 -0.312 0.000 2.132 35 M HA -0.143 4.338 4.480 0.001 0.000 0.263 35 M C 1.682 177.918 176.300 -0.107 0.000 1.065 35 M CA 1.392 56.567 55.300 -0.208 0.000 1.122 35 M CB 0.005 32.555 32.600 -0.084 0.000 1.365 35 M HN 0.370 nan 8.290 nan 0.000 0.411 36 L N -0.328 120.844 121.223 -0.085 0.000 2.083 36 L HA -0.192 4.148 4.340 0.001 0.000 0.209 36 L C 2.634 179.494 176.870 -0.016 0.000 1.083 36 L CA 1.190 56.009 54.840 -0.035 0.000 0.752 36 L CB -0.692 41.349 42.059 -0.031 0.000 0.899 36 L HN 0.335 nan 8.230 nan 0.000 0.433 37 R N -1.034 119.438 120.500 -0.046 0.000 2.075 37 R HA -0.140 4.201 4.340 0.001 0.000 0.232 37 R C 2.324 178.698 176.300 0.123 0.000 1.126 37 R CA 1.062 57.172 56.100 0.016 0.000 0.963 37 R CB -0.406 29.895 30.300 0.002 0.000 0.858 37 R HN 0.394 nan 8.270 nan 0.000 0.435 38 H N 0.599 119.669 119.070 -0.000 0.000 2.387 38 H HA -0.054 4.503 4.556 0.001 0.000 0.299 38 H C 2.054 177.382 175.328 -0.000 0.000 1.090 38 H CA 1.099 57.147 56.048 -0.000 0.000 1.332 38 H CB -0.223 29.539 29.762 -0.000 0.000 1.386 38 H HN 0.181 nan 8.280 nan 0.000 0.516 39 I N -0.237 120.409 120.570 0.127 0.000 2.286 39 I HA -0.201 3.969 4.170 0.001 0.000 0.245 39 I C 2.519 178.664 176.117 0.047 0.000 1.104 39 I CA 0.629 61.969 61.300 0.067 0.000 1.397 39 I CB -0.114 37.911 38.000 0.041 0.000 1.072 39 I HN 0.169 nan 8.210 nan 0.000 0.417 40 L N 0.895 122.145 121.223 0.044 0.000 2.017 40 L HA -0.249 4.091 4.340 0.001 0.000 0.208 40 L C 2.631 179.521 176.870 0.034 0.000 1.073 40 L CA 1.750 56.609 54.840 0.031 0.000 0.745 40 L CB -0.288 41.786 42.059 0.026 0.000 0.894 40 L HN 0.215 nan 8.230 nan 0.000 0.432 41 K N -0.395 120.036 120.400 0.051 0.000 2.032 41 K HA -0.108 4.213 4.320 0.001 0.000 0.209 41 K C 0.722 177.334 176.600 0.020 0.000 1.048 41 K CA 0.945 57.257 56.287 0.042 0.000 0.927 41 K CB -0.081 32.458 32.500 0.065 0.000 0.712 41 K HN 0.443 nan 8.250 nan 0.000 0.441 42 N N 0.000 118.712 118.700 0.021 0.000 1.763 42 N HA 0.000 4.741 4.740 0.001 0.000 0.220 42 N CA 0.000 53.053 53.050 0.005 0.000 0.885 42 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 42 N HN 0.000 nan 8.380 nan 0.000 0.667