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 1vqn_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.090 121.488 120.400 -0.004 0.000 2.535 2 K HA 0.307 4.627 4.320 0.000 0.000 0.253 2 K C -0.321 176.277 176.600 -0.004 0.000 0.953 2 K CA -0.654 55.630 56.287 -0.005 0.000 0.863 2 K CB 2.013 34.511 32.500 -0.003 0.000 1.111 2 K HN 0.814 nan 8.250 nan 0.000 0.431 3 K N 0.290 120.687 120.400 -0.005 0.000 2.172 3 K HA 0.361 4.681 4.320 0.000 0.000 0.276 3 K C 0.362 176.960 176.600 -0.003 0.000 1.013 3 K CA -0.521 55.764 56.287 -0.004 0.000 0.913 3 K CB 1.128 33.625 32.500 -0.005 0.000 1.055 3 K HN 0.464 nan 8.250 nan 0.000 0.461 4 S N 1.610 117.309 115.700 -0.001 0.000 2.655 4 S HA 0.077 4.547 4.470 0.000 0.000 0.265 4 S C 1.028 175.627 174.600 -0.001 0.000 1.240 4 S CA -0.583 57.616 58.200 -0.001 0.000 0.986 4 S CB 1.360 64.560 63.200 0.000 0.000 0.985 4 S HN 0.870 nan 8.310 nan 0.000 0.562 5 K N 0.210 120.610 120.400 -0.001 0.000 2.057 5 K HA -0.080 4.240 4.320 0.000 0.000 0.207 5 K C 2.267 178.867 176.600 0.001 0.000 1.049 5 K CA 1.238 57.525 56.287 -0.000 0.000 0.931 5 K CB -0.897 31.602 32.500 -0.000 0.000 0.714 5 K HN 0.732 nan 8.250 nan 0.000 0.440 6 A N 0.549 123.370 122.820 0.001 0.000 1.877 6 A HA -0.148 4.172 4.320 0.000 0.000 0.216 6 A C 2.224 179.809 177.584 0.003 0.000 1.186 6 A CA 2.222 54.260 52.037 0.002 0.000 0.620 6 A CB -1.167 17.834 19.000 0.003 0.000 0.822 6 A HN 0.415 nan 8.150 nan 0.000 0.443 7 T N -0.448 114.108 114.554 0.002 0.000 2.665 7 T HA -0.201 4.149 4.350 0.000 0.000 0.268 7 T C 1.993 176.695 174.700 0.003 0.000 1.035 7 T CA 1.944 64.046 62.100 0.003 0.000 1.151 7 T CB -0.222 68.648 68.868 0.002 0.000 0.862 7 T HN 0.609 nan 8.240 nan 0.000 0.438 8 K N 0.715 121.116 120.400 0.001 0.000 2.097 8 K HA -0.106 4.214 4.320 0.000 0.000 0.206 8 K C 2.191 178.792 176.600 0.001 0.000 1.049 8 K CA 1.256 57.542 56.287 -0.001 0.000 0.933 8 K CB 0.013 32.512 32.500 -0.003 0.000 0.717 8 K HN 0.262 nan 8.250 nan 0.000 0.442 9 K N 0.031 120.433 120.400 0.002 0.000 2.057 9 K HA -0.094 4.226 4.320 0.000 0.000 0.206 9 K C 2.238 178.841 176.600 0.006 0.000 1.050 9 K CA 1.288 57.577 56.287 0.004 0.000 0.935 9 K CB -0.056 32.446 32.500 0.004 0.000 0.715 9 K HN 0.123 nan 8.250 nan 0.000 0.439 10 R N 0.834 121.338 120.500 0.006 0.000 2.092 10 R HA -0.043 4.297 4.340 0.000 0.000 0.231 10 R C 2.374 178.680 176.300 0.010 0.000 1.119 10 R CA 0.970 57.075 56.100 0.009 0.000 0.970 10 R CB -0.375 29.930 30.300 0.008 0.000 0.864 10 R HN 0.154 nan 8.270 nan 0.000 0.440 11 L N 0.245 121.473 121.223 0.008 0.000 2.017 11 L HA -0.183 4.157 4.340 0.000 0.000 0.208 11 L C 2.718 179.594 176.870 0.010 0.000 1.073 11 L CA 1.294 56.139 54.840 0.009 0.000 0.745 11 L CB -0.649 41.413 42.059 0.004 0.000 0.894 11 L HN 0.257 nan 8.230 nan 0.000 0.432 12 A N 0.165 122.989 122.820 0.007 0.000 1.873 12 A HA -0.305 4.015 4.320 0.000 0.000 0.218 12 A C 2.362 179.952 177.584 0.011 0.000 1.193 12 A CA 2.269 54.310 52.037 0.007 0.000 0.629 12 A CB -0.573 18.429 19.000 0.005 0.000 0.826 12 A HN 0.348 nan 8.150 nan 0.000 0.447 13 K N -0.388 120.019 120.400 0.012 0.000 2.001 13 K HA -0.164 4.156 4.320 0.000 0.000 0.214 13 K C 1.966 178.576 176.600 0.017 0.000 1.050 13 K CA 1.830 58.125 56.287 0.014 0.000 0.934 13 K CB -0.446 32.061 32.500 0.013 0.000 0.718 13 K HN 0.454 nan 8.250 nan 0.000 0.443 14 L N 0.847 122.081 121.223 0.019 0.000 2.051 14 L HA -0.285 4.055 4.340 0.000 0.000 0.214 14 L C 2.393 179.280 176.870 0.029 0.000 1.076 14 L CA 1.932 56.786 54.840 0.024 0.000 0.758 14 L CB -0.651 41.424 42.059 0.026 0.000 0.890 14 L HN 0.466 nan 8.230 nan 0.000 0.433 15 D N -0.068 120.348 120.400 0.027 0.000 2.104 15 D HA -0.258 4.382 4.640 0.000 0.000 0.194 15 D C 1.939 178.256 176.300 0.028 0.000 0.994 15 D CA 1.774 55.792 54.000 0.030 0.000 0.830 15 D CB -0.133 40.678 40.800 0.020 0.000 0.959 15 D HN 0.268 nan 8.370 nan 0.000 0.452 16 N N -0.699 118.013 118.700 0.021 0.000 2.120 16 N HA -0.212 4.528 4.740 0.000 0.000 0.188 16 N C 1.781 177.302 175.510 0.018 0.000 1.024 16 N CA 0.799 53.860 53.050 0.019 0.000 0.852 16 N CB -0.039 38.458 38.487 0.016 0.000 1.003 16 N HN 0.315 nan 8.380 nan 0.000 0.424 17 Q N 0.192 120.003 119.800 0.018 0.000 2.291 17 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 17 Q C 0.955 176.965 176.000 0.015 0.000 0.976 17 Q CA 0.820 56.631 55.803 0.014 0.000 0.875 17 Q CB -0.219 28.529 28.738 0.016 0.000 0.927 17 Q HN 0.474 nan 8.270 nan 0.000 0.450 18 N N 0.739 119.455 118.700 0.026 0.000 2.515 18 N HA -0.038 4.702 4.740 0.000 0.000 0.191 18 N C -0.227 175.299 175.510 0.027 0.000 1.182 18 N CA -0.296 52.775 53.050 0.035 0.000 0.879 18 N CB 0.356 38.878 38.487 0.058 0.000 0.984 18 N HN 0.161 nan 8.380 nan 0.000 0.453 19 S N -0.358 115.349 115.700 0.013 0.000 2.669 19 S HA 0.291 4.761 4.470 0.000 0.000 0.270 19 S C 0.184 174.774 174.600 -0.016 0.000 1.225 19 S CA -0.874 57.328 58.200 0.005 0.000 0.991 19 S CB 2.081 65.283 63.200 0.004 0.000 0.987 19 S HN 0.188 nan 8.310 nan 0.000 0.552 20 R N -0.254 120.230 120.500 -0.025 0.000 2.543 20 R HA 0.513 4.853 4.340 0.000 0.000 0.268 20 R C -1.001 175.246 176.300 -0.088 0.000 1.067 20 R CA -0.695 55.374 56.100 -0.052 0.000 1.142 20 R CB 0.524 30.798 30.300 -0.044 0.000 1.110 20 R HN 0.591 nan 8.270 nan 0.000 0.549 21 V N 5.220 125.059 119.914 -0.125 0.000 2.479 21 V HA 0.136 4.256 4.120 0.000 0.000 0.281 21 V C -1.680 174.281 176.094 -0.222 0.000 1.031 21 V CA -1.109 61.077 62.300 -0.191 0.000 1.038 21 V CB 0.507 32.205 31.823 -0.209 0.000 0.981 21 V HN 0.851 nan 8.190 nan 0.000 0.478 22 P HA 0.021 nan 4.420 nan 0.000 0.265 22 P C 0.730 177.811 177.300 -0.366 0.000 1.187 22 P CA 0.224 63.126 63.100 -0.332 0.000 0.766 22 P CB 0.863 32.273 31.700 -0.484 0.000 0.820 23 A N 5.276 128.007 122.820 -0.148 0.000 1.884 23 A HA -0.196 4.124 4.320 0.000 0.000 0.219 23 A C 2.078 179.639 177.584 -0.038 0.000 1.197 23 A CA 2.068 54.069 52.037 -0.060 0.000 0.637 23 A CB -1.856 17.166 19.000 0.037 0.000 0.827 23 A HN 0.858 nan 8.150 nan 0.000 0.450 24 W N 0.078 121.374 121.300 -0.006 0.000 2.350 24 W HA -0.122 4.538 4.660 -0.000 0.000 0.289 24 W C 1.361 177.876 176.519 -0.007 0.000 1.215 24 W CA 1.355 58.696 57.345 -0.005 0.000 1.236 24 W CB -1.391 28.066 29.460 -0.004 0.000 1.130 24 W HN 0.139 nan 8.180 nan 0.000 0.541 25 V N 2.267 121.826 119.914 -0.591 0.000 2.568 25 V HA -0.348 3.772 4.120 0.000 0.000 0.253 25 V C 2.759 178.752 176.094 -0.168 0.000 1.072 25 V CA 2.132 64.132 62.300 -0.500 0.000 1.084 25 V CB -0.750 30.655 31.823 -0.696 0.000 0.676 25 V HN 0.106 nan 8.190 nan 0.000 0.469 26 M N -0.562 118.960 119.600 -0.130 0.000 2.064 26 M HA -0.087 4.393 4.480 0.000 0.000 0.260 26 M C 2.280 178.581 176.300 0.001 0.000 1.073 26 M CA 1.903 57.167 55.300 -0.060 0.000 1.124 26 M CB -1.208 31.361 32.600 -0.052 0.000 1.326 26 M HN 0.264 nan 8.290 nan 0.000 0.410 27 L N 0.018 121.267 121.223 0.043 0.000 1.989 27 L HA -0.244 4.096 4.340 0.000 0.000 0.211 27 L C 2.678 179.593 176.870 0.076 0.000 1.071 27 L CA 1.548 56.428 54.840 0.066 0.000 0.749 27 L CB -0.964 41.153 42.059 0.096 0.000 0.890 27 L HN 0.356 nan 8.230 nan 0.000 0.431 28 K N 0.132 120.606 120.400 0.122 0.000 2.103 28 K HA -0.179 4.141 4.320 0.000 0.000 0.207 28 K C 1.824 178.468 176.600 0.074 0.000 1.048 28 K CA 1.890 58.253 56.287 0.128 0.000 0.930 28 K CB -0.045 32.598 32.500 0.237 0.000 0.716 28 K HN 0.463 nan 8.250 nan 0.000 0.444 29 T N -1.542 113.038 114.554 0.042 0.000 3.122 29 T HA 0.054 4.404 4.350 0.000 0.000 0.250 29 T C -0.313 174.394 174.700 0.013 0.000 1.067 29 T CA 0.020 62.131 62.100 0.019 0.000 0.966 29 T CB -0.091 68.772 68.868 -0.009 0.000 1.002 29 T HN 0.204 nan 8.240 nan 0.000 0.542 30 D N 2.474 122.885 120.400 0.018 0.000 2.740 30 D HA -0.180 4.460 4.640 0.000 0.000 0.231 30 D C 0.314 176.616 176.300 0.004 0.000 1.194 30 D CA 1.033 55.041 54.000 0.014 0.000 0.673 30 D CB -1.130 39.680 40.800 0.016 0.000 0.995 30 D HN 0.724 nan 8.370 nan 0.000 0.411 36 N N 2.848 121.415 118.700 -0.222 0.000 2.678 36 N HA 0.089 4.829 4.740 0.000 0.000 0.231 36 N C -0.112 175.343 175.510 -0.091 0.000 1.038 36 N CA -0.072 52.864 53.050 -0.188 0.000 0.932 36 N CB 0.414 38.844 38.487 -0.096 0.000 1.176 36 N HN 0.663 nan 8.380 nan 0.000 0.511 37 H N 1.638 120.695 119.070 -0.022 0.000 2.571 37 H HA 0.017 4.573 4.556 0.000 0.000 0.283 37 H C 0.240 175.562 175.328 -0.011 0.000 1.075 37 H CA 0.691 56.730 56.048 -0.016 0.000 1.191 37 H CB 0.492 30.244 29.762 -0.016 0.000 1.309 37 H HN 0.352 nan 8.280 nan 0.000 0.628 38 K N 0.668 121.115 120.400 0.078 0.000 2.860 38 K HA 0.158 4.478 4.320 0.000 0.000 0.204 38 K C -0.344 176.277 176.600 0.036 0.000 1.127 38 K CA -0.252 56.066 56.287 0.051 0.000 1.050 38 K CB 0.987 33.510 32.500 0.038 0.000 0.745 38 K HN 0.134 nan 8.250 nan 0.000 0.459 39 R N 2.126 122.646 120.500 0.035 0.000 2.309 39 R HA 0.139 4.479 4.340 0.000 0.000 0.331 39 R C 0.103 176.430 176.300 0.044 0.000 1.116 39 R CA 0.055 56.175 56.100 0.033 0.000 0.970 39 R CB 0.426 30.738 30.300 0.020 0.000 1.024 39 R HN 0.098 nan 8.270 nan 0.000 0.472 40 R N 1.601 122.137 120.500 0.059 0.000 2.643 40 R HA 0.226 4.566 4.340 0.000 0.000 0.272 40 R C -1.011 175.365 176.300 0.127 0.000 0.995 40 R CA -0.714 55.429 56.100 0.072 0.000 1.032 40 R CB 1.011 31.346 30.300 0.058 0.000 1.126 40 R HN 0.490 nan 8.270 nan 0.000 0.505 41 H N 2.928 121.980 119.070 -0.030 0.000 2.600 41 H HA 0.165 4.721 4.556 0.000 0.000 0.357 41 H C 0.662 175.933 175.328 -0.094 0.000 1.106 41 H CA -0.941 55.050 56.048 -0.094 0.000 1.193 41 H CB 0.743 30.369 29.762 -0.227 0.000 1.594 41 H HN 0.716 nan 8.280 nan 0.000 0.526 42 W N 4.146 125.153 121.300 -0.487 0.000 2.338 42 W HA -0.146 4.514 4.660 0.000 0.000 0.304 42 W C 1.213 177.551 176.519 -0.302 0.000 1.212 42 W CA 1.058 58.202 57.345 -0.336 0.000 1.264 42 W CB -0.550 28.730 29.460 -0.300 0.000 1.142 42 W HN 0.557 nan 8.180 nan 0.000 0.512 43 R N 0.297 119.986 120.500 -1.352 0.000 2.052 43 R HA -0.024 4.316 4.340 0.000 0.000 0.224 43 R C 2.708 178.814 176.300 -0.323 0.000 1.149 43 R CA 0.831 56.416 56.100 -0.859 0.000 0.962 43 R CB -0.290 29.175 30.300 -1.393 0.000 0.856 43 R HN -0.219 nan 8.270 nan 0.000 0.433 44 R N 0.768 121.181 120.500 -0.145 0.000 2.120 44 R HA 0.041 4.381 4.340 0.000 0.000 0.234 44 R C 0.367 176.642 176.300 -0.042 0.000 1.123 44 R CA 0.803 56.875 56.100 -0.047 0.000 0.975 44 R CB -0.564 29.732 30.300 -0.007 0.000 0.866 44 R HN 0.324 nan 8.270 nan 0.000 0.446 45 N N 0.339 119.013 118.700 -0.043 0.000 2.671 45 N HA 0.094 4.834 4.740 0.000 0.000 0.303 45 N C -1.001 174.504 175.510 -0.009 0.000 1.277 45 N CA -0.363 52.678 53.050 -0.015 0.000 0.933 45 N CB 1.201 39.694 38.487 0.009 0.000 1.190 45 N HN -0.073 nan 8.380 nan 0.000 0.600 46 D N 0.431 120.834 120.400 0.005 0.000 2.736 46 D HA 0.156 4.796 4.640 0.000 0.000 0.243 46 D C -0.676 175.634 176.300 0.017 0.000 1.304 46 D CA -0.253 53.755 54.000 0.013 0.000 0.934 46 D CB 1.374 42.179 40.800 0.009 0.000 1.382 46 D HN 0.517 nan 8.370 nan 0.000 0.571 47 T N 1.114 115.682 114.554 0.023 0.000 2.824 47 T HA 0.381 4.731 4.350 0.000 0.000 0.277 47 T C 0.438 175.148 174.700 0.017 0.000 0.975 47 T CA -0.624 61.489 62.100 0.022 0.000 0.966 47 T CB 1.152 70.035 68.868 0.027 0.000 1.054 47 T HN 0.135 nan 8.240 nan 0.000 0.533 48 D N 0.661 121.070 120.400 0.015 0.000 2.384 48 D HA 0.371 5.011 4.640 0.000 0.000 0.244 48 D C 0.563 176.870 176.300 0.012 0.000 1.251 48 D CA 0.284 54.292 54.000 0.012 0.000 0.961 48 D CB -0.003 40.803 40.800 0.011 0.000 1.116 48 D HN 0.847 nan 8.370 nan 0.000 0.484 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440