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 1qvg_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR 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 1.778 122.175 120.400 -0.004 0.000 2.264 2 K HA 0.269 4.589 4.320 -0.000 0.000 0.277 2 K C 0.370 176.968 176.600 -0.003 0.000 1.067 2 K CA -0.553 55.731 56.287 -0.004 0.000 0.900 2 K CB 1.859 34.357 32.500 -0.003 0.000 1.124 2 K HN 0.799 nan 8.250 nan 0.000 0.469 3 K N 0.153 120.550 120.400 -0.004 0.000 2.098 3 K HA 0.362 4.682 4.320 -0.000 0.000 0.261 3 K C 0.062 176.661 176.600 -0.003 0.000 0.987 3 K CA -0.568 55.717 56.287 -0.003 0.000 0.916 3 K CB 1.098 33.595 32.500 -0.004 0.000 1.039 3 K HN 0.459 nan 8.250 nan 0.000 0.455 4 S N 0.632 116.331 115.700 -0.001 0.000 2.713 4 S HA 0.151 4.621 4.470 -0.000 0.000 0.283 4 S C 0.924 175.523 174.600 -0.001 0.000 1.161 4 S CA -0.833 57.366 58.200 -0.001 0.000 0.999 4 S CB 1.678 64.878 63.200 0.000 0.000 1.039 4 S HN 0.858 nan 8.310 nan 0.000 0.548 5 K N 0.316 120.715 120.400 -0.001 0.000 2.103 5 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 5 K C 2.066 178.666 176.600 0.001 0.000 1.048 5 K CA 1.420 57.707 56.287 -0.001 0.000 0.930 5 K CB -0.793 31.707 32.500 -0.000 0.000 0.716 5 K HN 0.750 nan 8.250 nan 0.000 0.444 6 A N 0.358 123.179 122.820 0.001 0.000 1.872 6 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 6 A C 2.185 179.771 177.584 0.003 0.000 1.187 6 A CA 1.977 54.016 52.037 0.003 0.000 0.614 6 A CB -0.960 18.042 19.000 0.003 0.000 0.826 6 A HN 0.381 nan 8.150 nan 0.000 0.442 7 T N -0.167 114.388 114.554 0.003 0.000 2.652 7 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 7 T C 2.002 176.703 174.700 0.002 0.000 1.039 7 T CA 1.919 64.020 62.100 0.003 0.000 1.153 7 T CB -0.250 68.620 68.868 0.002 0.000 0.863 7 T HN 0.602 nan 8.240 nan 0.000 0.428 8 K N 0.905 121.305 120.400 0.000 0.000 2.113 8 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 8 K C 2.220 178.820 176.600 0.001 0.000 1.047 8 K CA 1.379 57.665 56.287 -0.001 0.000 0.928 8 K CB -0.020 32.478 32.500 -0.003 0.000 0.716 8 K HN 0.245 nan 8.250 nan 0.000 0.446 9 K N -0.003 120.398 120.400 0.002 0.000 2.025 9 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 9 K C 2.290 178.894 176.600 0.006 0.000 1.049 9 K CA 1.437 57.726 56.287 0.004 0.000 0.933 9 K CB -0.062 32.441 32.500 0.004 0.000 0.714 9 K HN 0.153 nan 8.250 nan 0.000 0.438 10 R N 0.832 121.336 120.500 0.007 0.000 2.070 10 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 10 R C 2.414 178.721 176.300 0.010 0.000 1.137 10 R CA 1.209 57.315 56.100 0.009 0.000 0.945 10 R CB -0.530 29.775 30.300 0.009 0.000 0.845 10 R HN 0.158 nan 8.270 nan 0.000 0.430 11 L N 0.404 121.632 121.223 0.008 0.000 2.127 11 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 11 L C 2.696 179.571 176.870 0.009 0.000 1.089 11 L CA 1.249 56.094 54.840 0.009 0.000 0.757 11 L CB -0.663 41.399 42.059 0.004 0.000 0.899 11 L HN 0.297 nan 8.230 nan 0.000 0.434 12 A N 0.196 123.020 122.820 0.006 0.000 1.858 12 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 12 A C 2.406 179.997 177.584 0.011 0.000 1.190 12 A CA 1.977 54.018 52.037 0.006 0.000 0.617 12 A CB -0.460 18.542 19.000 0.004 0.000 0.827 12 A HN 0.321 nan 8.150 nan 0.000 0.443 13 K N -0.316 120.092 120.400 0.012 0.000 2.009 13 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 13 K C 1.952 178.563 176.600 0.018 0.000 1.049 13 K CA 1.616 57.912 56.287 0.015 0.000 0.929 13 K CB -0.384 32.124 32.500 0.014 0.000 0.714 13 K HN 0.451 nan 8.250 nan 0.000 0.440 14 L N 0.891 122.126 121.223 0.019 0.000 2.043 14 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 14 L C 2.342 179.229 176.870 0.029 0.000 1.075 14 L CA 1.850 56.705 54.840 0.025 0.000 0.752 14 L CB -0.556 41.519 42.059 0.027 0.000 0.891 14 L HN 0.410 nan 8.230 nan 0.000 0.432 15 D N -0.218 120.197 120.400 0.025 0.000 2.117 15 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 15 D C 1.924 178.240 176.300 0.027 0.000 0.987 15 D CA 1.587 55.604 54.000 0.028 0.000 0.829 15 D CB -0.074 40.736 40.800 0.017 0.000 0.961 15 D HN 0.257 nan 8.370 nan 0.000 0.460 16 N N -0.608 118.106 118.700 0.022 0.000 2.084 16 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 16 N C 1.619 177.142 175.510 0.022 0.000 1.030 16 N CA 0.672 53.735 53.050 0.022 0.000 0.849 16 N CB -0.030 38.468 38.487 0.020 0.000 1.012 16 N HN 0.272 nan 8.380 nan 0.000 0.423 17 Q N 0.078 119.891 119.800 0.022 0.000 2.515 17 Q HA -0.065 4.275 4.340 -0.000 0.000 0.215 17 Q C 0.510 176.522 176.000 0.021 0.000 0.983 17 Q CA 0.581 56.396 55.803 0.019 0.000 0.905 17 Q CB -0.288 28.463 28.738 0.021 0.000 0.961 17 Q HN 0.449 nan 8.270 nan 0.000 0.503 18 N N 0.709 119.426 118.700 0.028 0.000 2.295 18 N HA 0.014 4.754 4.740 -0.000 0.000 0.221 18 N C -0.530 174.998 175.510 0.031 0.000 1.129 18 N CA -0.357 52.715 53.050 0.036 0.000 0.836 18 N CB 0.527 39.047 38.487 0.055 0.000 1.040 18 N HN 0.111 nan 8.380 nan 0.000 0.494 19 S N -0.567 115.143 115.700 0.018 0.000 2.713 19 S HA 0.392 4.862 4.470 -0.000 0.000 0.283 19 S C -0.001 174.595 174.600 -0.008 0.000 1.161 19 S CA -0.855 57.352 58.200 0.012 0.000 0.999 19 S CB 2.334 65.542 63.200 0.014 0.000 1.039 19 S HN 0.220 nan 8.310 nan 0.000 0.548 20 R N 0.042 120.532 120.500 -0.016 0.000 2.532 20 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 20 R C -0.987 175.271 176.300 -0.070 0.000 1.032 20 R CA -0.758 55.317 56.100 -0.043 0.000 1.089 20 R CB 0.787 31.065 30.300 -0.037 0.000 1.098 20 R HN 0.614 nan 8.270 nan 0.000 0.526 21 V N 5.943 125.793 119.914 -0.107 0.000 2.475 21 V HA 0.055 4.175 4.120 -0.000 0.000 0.292 21 V C -1.604 174.378 176.094 -0.188 0.000 1.003 21 V CA -0.854 61.347 62.300 -0.164 0.000 1.120 21 V CB 0.096 31.809 31.823 -0.184 0.000 0.937 21 V HN 0.830 nan 8.190 nan 0.000 0.476 22 P HA 0.013 nan 4.420 nan 0.000 0.266 22 P C 0.747 177.880 177.300 -0.278 0.000 1.193 22 P CA 0.293 63.255 63.100 -0.230 0.000 0.770 22 P CB 0.842 32.383 31.700 -0.264 0.000 0.836 23 A N 4.748 127.519 122.820 -0.082 0.000 1.892 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 23 A C 2.093 179.671 177.584 -0.010 0.000 1.188 23 A CA 1.936 53.956 52.037 -0.028 0.000 0.631 23 A CB -1.832 17.199 19.000 0.052 0.000 0.822 23 A HN 0.866 nan 8.150 nan 0.000 0.447 24 W N 0.135 121.433 121.300 -0.003 0.000 2.331 24 W HA -0.133 4.527 4.660 -0.000 0.000 0.291 24 W C 1.309 177.826 176.519 -0.003 0.000 1.214 24 W CA 1.443 58.786 57.345 -0.002 0.000 1.228 24 W CB -1.263 28.196 29.460 -0.001 0.000 1.135 24 W HN 0.138 nan 8.180 nan 0.000 0.537 25 V N 2.179 121.645 119.914 -0.746 0.000 2.515 25 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 25 V C 2.796 178.741 176.094 -0.248 0.000 1.058 25 V CA 1.973 63.862 62.300 -0.685 0.000 1.064 25 V CB -0.727 30.577 31.823 -0.864 0.000 0.675 25 V HN 0.083 nan 8.190 nan 0.000 0.461 26 M N -0.620 118.873 119.600 -0.179 0.000 2.117 26 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 26 M C 2.174 178.457 176.300 -0.028 0.000 1.065 26 M CA 1.921 57.167 55.300 -0.089 0.000 1.114 26 M CB -1.042 31.519 32.600 -0.066 0.000 1.361 26 M HN 0.298 nan 8.290 nan 0.000 0.408 27 L N -0.492 120.742 121.223 0.017 0.000 2.044 27 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 27 L C 2.470 179.379 176.870 0.065 0.000 1.075 27 L CA 1.092 55.963 54.840 0.052 0.000 0.747 27 L CB -0.760 41.352 42.059 0.089 0.000 0.903 27 L HN 0.283 nan 8.230 nan 0.000 0.435 28 K N 0.213 120.677 120.400 0.108 0.000 2.442 28 K HA -0.140 4.180 4.320 -0.000 0.000 0.198 28 K C 1.394 178.030 176.600 0.060 0.000 1.044 28 K CA 1.604 57.967 56.287 0.126 0.000 0.948 28 K CB 0.050 32.702 32.500 0.254 0.000 0.762 28 K HN 0.452 nan 8.250 nan 0.000 0.472 29 T N -3.206 111.358 114.554 0.017 0.000 3.084 29 T HA 0.104 4.454 4.350 -0.000 0.000 0.270 29 T C -0.054 174.645 174.700 -0.001 0.000 1.008 29 T CA -0.199 61.900 62.100 -0.002 0.000 0.900 29 T CB 0.195 69.041 68.868 -0.036 0.000 1.084 29 T HN 0.133 nan 8.240 nan 0.000 0.538 30 D N 1.974 122.378 120.400 0.007 0.000 2.860 30 D HA -0.167 4.473 4.640 -0.000 0.000 0.229 30 D C 0.240 176.537 176.300 -0.004 0.000 1.169 30 D CA 1.802 55.805 54.000 0.005 0.000 0.737 30 D CB -1.133 39.672 40.800 0.009 0.000 1.080 30 D HN 0.872 nan 8.370 nan 0.000 0.424 36 N N 2.256 120.771 118.700 -0.308 0.000 2.558 36 N HA 0.148 4.888 4.740 -0.000 0.000 0.242 36 N C -0.160 175.234 175.510 -0.192 0.000 0.979 36 N CA -0.157 52.754 53.050 -0.233 0.000 0.931 36 N CB 0.644 39.064 38.487 -0.112 0.000 1.122 36 N HN 0.643 nan 8.380 nan 0.000 0.508 37 H N 1.427 120.487 119.070 -0.016 0.000 2.563 37 H HA 0.110 4.666 4.556 0.000 0.000 0.272 37 H C 0.403 175.728 175.328 -0.006 0.000 1.005 37 H CA 0.768 56.809 56.048 -0.012 0.000 1.171 37 H CB 0.688 30.443 29.762 -0.013 0.000 1.351 37 H HN 0.351 nan 8.280 nan 0.000 0.602 38 K N 1.003 121.448 120.400 0.075 0.000 2.593 38 K HA 0.164 4.484 4.320 -0.000 0.000 0.208 38 K C -0.198 176.424 176.600 0.037 0.000 1.051 38 K CA -0.224 56.094 56.287 0.053 0.000 1.111 38 K CB 0.713 33.239 32.500 0.042 0.000 0.849 38 K HN 0.177 nan 8.250 nan 0.000 0.479 39 R N 1.905 122.423 120.500 0.031 0.000 2.421 39 R HA 0.097 4.437 4.340 -0.000 0.000 0.305 39 R C 0.097 176.426 176.300 0.049 0.000 1.039 39 R CA 0.247 56.366 56.100 0.033 0.000 1.003 39 R CB 0.413 30.723 30.300 0.017 0.000 0.959 39 R HN 0.035 nan 8.270 nan 0.000 0.427 40 R N 2.831 123.371 120.500 0.067 0.000 2.371 40 R HA 0.108 4.448 4.340 -0.000 0.000 0.312 40 R C -1.077 175.297 176.300 0.124 0.000 0.980 40 R CA -0.800 55.346 56.100 0.078 0.000 0.867 40 R CB 0.596 30.933 30.300 0.061 0.000 1.163 40 R HN 0.570 nan 8.270 nan 0.000 0.492 41 H N 4.491 123.556 119.070 -0.008 0.000 2.652 41 H HA 0.009 4.565 4.556 -0.000 0.000 0.349 41 H C 0.989 176.292 175.328 -0.043 0.000 1.099 41 H CA -0.057 55.964 56.048 -0.046 0.000 1.417 41 H CB 0.611 30.272 29.762 -0.169 0.000 1.457 41 H HN 0.722 nan 8.280 nan 0.000 0.568 42 W N 4.623 125.657 121.300 -0.444 0.000 2.374 42 W HA -0.110 4.550 4.660 0.000 0.000 0.288 42 W C 1.245 177.611 176.519 -0.255 0.000 1.218 42 W CA 0.836 58.000 57.345 -0.302 0.000 1.245 42 W CB -0.342 28.949 29.460 -0.282 0.000 1.126 42 W HN 0.569 nan 8.180 nan 0.000 0.545 43 R N 0.240 119.967 120.500 -1.289 0.000 2.087 43 R HA 0.035 4.375 4.340 -0.000 0.000 0.216 43 R C 2.635 178.735 176.300 -0.334 0.000 1.114 43 R CA 0.404 55.960 56.100 -0.906 0.000 1.002 43 R CB -0.136 29.320 30.300 -1.406 0.000 0.903 43 R HN -0.221 nan 8.270 nan 0.000 0.445 44 R N 0.573 120.981 120.500 -0.154 0.000 2.153 44 R HA 0.113 4.453 4.340 -0.000 0.000 0.218 44 R C 0.201 176.479 176.300 -0.036 0.000 1.072 44 R CA 0.586 56.655 56.100 -0.051 0.000 0.990 44 R CB -0.368 29.927 30.300 -0.008 0.000 0.889 44 R HN 0.265 nan 8.270 nan 0.000 0.452 45 N N 0.651 119.334 118.700 -0.029 0.000 2.483 45 N HA 0.097 4.837 4.740 -0.000 0.000 0.285 45 N C -1.054 174.456 175.510 0.000 0.000 1.210 45 N CA -0.311 52.738 53.050 -0.003 0.000 0.931 45 N CB 1.542 40.043 38.487 0.024 0.000 1.220 45 N HN -0.038 nan 8.380 nan 0.000 0.542 46 D N 0.429 120.836 120.400 0.012 0.000 2.788 46 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 46 D C -0.400 175.914 176.300 0.023 0.000 1.236 46 D CA -0.262 53.750 54.000 0.019 0.000 0.898 46 D CB 1.629 42.436 40.800 0.012 0.000 1.401 46 D HN 0.528 nan 8.370 nan 0.000 0.549 47 T N 1.251 115.823 114.554 0.029 0.000 2.754 47 T HA 0.282 4.632 4.350 -0.000 0.000 0.286 47 T C 0.410 175.123 174.700 0.020 0.000 0.997 47 T CA -0.508 61.608 62.100 0.027 0.000 0.982 47 T CB 1.243 70.130 68.868 0.031 0.000 1.027 47 T HN 0.183 nan 8.240 nan 0.000 0.529 48 D N 0.208 120.618 120.400 0.018 0.000 2.451 48 D HA 0.523 5.163 4.640 -0.000 0.000 0.259 48 D C 0.328 176.636 176.300 0.013 0.000 1.201 48 D CA -0.025 53.983 54.000 0.014 0.000 1.028 48 D CB 0.269 41.077 40.800 0.012 0.000 1.095 48 D HN 0.875 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.206 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440