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 2ra2_1_F DATA FIRST_RESID 3 DATA SEQUENCE GPNYVXHTND GRSIVTDGKP QTDNDTGXIS YKDANGNKQQ INRTDVKEXV DATA SEQUENCE ALE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.937 174.900 0.062 0.000 0.946 3 G CA 0.000 45.134 45.100 0.057 0.000 0.502 4 P HA 0.238 nan 4.420 nan 0.000 0.268 4 P C -0.881 176.447 177.300 0.047 0.000 1.205 4 P CA 0.063 63.170 63.100 0.012 0.000 0.771 4 P CB 0.680 32.362 31.700 -0.030 0.000 0.858 5 N N 1.743 120.416 118.700 -0.045 0.000 2.508 5 N HA 0.280 5.020 4.740 -0.000 0.000 0.285 5 N C -0.531 174.901 175.510 -0.130 0.000 1.144 5 N CA 0.049 53.105 53.050 0.011 0.000 0.978 5 N CB 0.672 39.155 38.487 -0.007 0.000 1.180 5 N HN 0.423 nan 8.380 nan 0.000 0.484 6 Y N -0.636 119.646 120.300 -0.030 0.000 2.545 6 Y HA 0.476 5.026 4.550 -0.000 0.000 0.348 6 Y C 0.256 176.097 175.900 -0.098 0.000 1.002 6 Y CA -0.815 57.253 58.100 -0.054 0.000 1.039 6 Y CB 1.535 39.964 38.460 -0.052 0.000 1.271 6 Y HN 0.151 nan 8.280 nan 0.000 0.467 10 T N -0.850 113.738 114.554 0.058 0.000 2.824 10 T HA 0.203 4.553 4.350 -0.000 0.000 0.277 10 T C 0.840 175.561 174.700 0.036 0.000 0.975 10 T CA -0.769 61.346 62.100 0.026 0.000 0.966 10 T CB 1.033 69.902 68.868 0.002 0.000 1.054 10 T HN 0.669 nan 8.240 nan 0.000 0.533 11 N N 0.279 118.992 118.700 0.021 0.000 2.314 11 N HA 0.133 4.873 4.740 -0.000 0.000 0.200 11 N C -0.434 175.085 175.510 0.015 0.000 1.135 11 N CA 0.010 53.071 53.050 0.018 0.000 0.835 11 N CB 0.087 38.582 38.487 0.013 0.000 0.989 11 N HN 0.732 nan 8.380 nan 0.000 0.478 12 D N -1.408 119.002 120.400 0.017 0.000 2.720 12 D HA 0.200 4.840 4.640 -0.000 0.000 0.285 12 D C 0.776 177.086 176.300 0.018 0.000 1.359 12 D CA -0.785 53.224 54.000 0.016 0.000 0.818 12 D CB -0.031 40.778 40.800 0.015 0.000 1.108 12 D HN -0.006 nan 8.370 nan 0.000 0.474 13 G N 0.694 109.508 108.800 0.022 0.000 2.198 13 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 13 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 13 G C 0.066 174.986 174.900 0.032 0.000 1.025 13 G CA -0.043 45.072 45.100 0.026 0.000 0.769 13 G HN 0.484 nan 8.290 nan 0.000 0.507 14 R N -0.586 119.934 120.500 0.033 0.000 2.732 14 R HA 0.678 5.018 4.340 -0.000 0.000 0.278 14 R C -0.641 175.677 176.300 0.029 0.000 0.976 14 R CA -0.575 55.539 56.100 0.024 0.000 0.963 14 R CB 1.755 32.059 30.300 0.006 0.000 1.150 14 R HN 0.110 nan 8.270 nan 0.000 0.478 15 S N 2.221 117.926 115.700 0.008 0.000 2.653 15 S HA 0.406 4.876 4.470 -0.000 0.000 0.272 15 S C -0.420 174.126 174.600 -0.090 0.000 1.221 15 S CA -0.598 57.577 58.200 -0.042 0.000 1.149 15 S CB 0.358 63.580 63.200 0.037 0.000 1.029 15 S HN 0.358 nan 8.310 nan 0.000 0.481 16 I N 3.046 123.523 120.570 -0.155 0.000 2.321 16 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 16 I C -0.280 175.741 176.117 -0.160 0.000 0.998 16 I CA -0.803 60.406 61.300 -0.152 0.000 1.227 16 I CB 1.404 39.257 38.000 -0.244 0.000 1.368 16 I HN 0.183 nan 8.210 nan 0.000 0.466 17 V N 5.316 125.185 119.914 -0.076 0.000 2.432 17 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 17 V C 0.542 176.645 176.094 0.015 0.000 1.043 17 V CA -0.363 61.915 62.300 -0.036 0.000 0.925 17 V CB 1.440 33.256 31.823 -0.011 0.000 0.985 17 V HN 0.880 nan 8.190 nan 0.000 0.466 18 T N 0.372 114.953 114.554 0.044 0.000 2.940 18 T HA 0.527 4.877 4.350 -0.000 0.000 0.288 18 T C -0.708 174.072 174.700 0.133 0.000 1.033 18 T CA -0.791 61.381 62.100 0.121 0.000 1.033 18 T CB 1.839 70.774 68.868 0.112 0.000 1.079 18 T HN 0.575 nan 8.240 nan 0.000 0.496 19 D N 0.249 120.729 120.400 0.133 0.000 2.443 19 D HA 0.556 5.196 4.640 -0.000 0.000 0.221 19 D C 0.542 176.910 176.300 0.113 0.000 1.097 19 D CA 0.974 55.037 54.000 0.105 0.000 0.865 19 D CB -0.241 40.603 40.800 0.073 0.000 1.034 19 D HN 1.180 nan 8.370 nan 0.000 0.511 20 G N 2.784 111.676 108.800 0.153 0.000 2.663 20 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 20 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 20 G C -0.692 174.290 174.900 0.136 0.000 1.288 20 G CA -0.862 44.326 45.100 0.147 0.000 0.836 20 G HN 0.593 nan 8.290 nan 0.000 0.584 21 K N 1.016 121.425 120.400 0.015 0.000 2.339 21 K HA 0.478 4.798 4.320 -0.000 0.000 0.286 21 K C -1.794 174.662 176.600 -0.239 0.000 1.050 21 K CA -1.183 54.867 56.287 -0.396 0.000 0.956 21 K CB 0.420 32.678 32.500 -0.405 0.000 0.990 21 K HN 0.285 nan 8.250 nan 0.000 0.475 22 P HA -0.017 nan 4.420 nan 0.000 0.271 22 P C -1.466 175.774 177.300 -0.099 0.000 1.233 22 P CA -0.077 62.965 63.100 -0.097 0.000 0.789 22 P CB 0.567 32.211 31.700 -0.093 0.000 0.951 23 Q N -1.566 118.213 119.800 -0.035 0.000 2.435 23 Q HA 0.424 4.764 4.340 -0.000 0.000 0.282 23 Q C -1.363 174.630 176.000 -0.011 0.000 1.020 23 Q CA -0.930 54.852 55.803 -0.035 0.000 0.820 23 Q CB 0.608 29.326 28.738 -0.033 0.000 1.436 23 Q HN 0.161 nan 8.270 nan 0.000 0.395 24 T N 2.202 116.748 114.554 -0.014 0.000 2.902 24 T HA -0.015 4.335 4.350 -0.000 0.000 0.301 24 T C -0.243 174.455 174.700 -0.004 0.000 1.012 24 T CA 0.264 62.362 62.100 -0.005 0.000 1.151 24 T CB 0.232 69.096 68.868 -0.007 0.000 0.946 24 T HN 0.487 nan 8.240 nan 0.000 0.542 25 D N 2.596 122.996 120.400 0.000 0.000 2.390 25 D HA 0.004 4.643 4.640 -0.000 0.000 0.249 25 D C 0.842 177.139 176.300 -0.006 0.000 1.144 25 D CA -0.393 53.605 54.000 -0.005 0.000 0.880 25 D CB 0.627 41.423 40.800 -0.005 0.000 1.182 25 D HN 0.343 nan 8.370 nan 0.000 0.451 26 N N 3.142 121.837 118.700 -0.008 0.000 2.381 26 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 26 N C 0.660 176.166 175.510 -0.006 0.000 1.025 26 N CA 0.748 53.794 53.050 -0.007 0.000 0.888 26 N CB 0.228 38.710 38.487 -0.007 0.000 0.965 26 N HN 0.555 nan 8.380 nan 0.000 0.438 27 D N -0.753 119.643 120.400 -0.008 0.000 2.259 27 D HA -0.006 4.634 4.640 -0.000 0.000 0.216 27 D C 1.795 178.092 176.300 -0.006 0.000 0.961 27 D CA 1.227 55.222 54.000 -0.007 0.000 0.878 27 D CB 0.042 40.837 40.800 -0.010 0.000 1.009 27 D HN 0.376 nan 8.370 nan 0.000 0.490 28 T N -2.402 112.149 114.554 -0.005 0.000 2.990 28 T HA 0.426 4.776 4.350 -0.000 0.000 0.249 28 T C 1.160 175.860 174.700 0.000 0.000 1.039 28 T CA 0.554 62.653 62.100 -0.003 0.000 1.036 28 T CB 1.132 69.999 68.868 -0.003 0.000 0.994 28 T HN 0.284 nan 8.240 nan 0.000 0.489 32 S N 7.534 123.281 115.700 0.078 0.000 2.554 32 S HA 0.869 5.339 4.470 -0.000 0.000 0.278 32 S C -1.096 173.586 174.600 0.137 0.000 1.242 32 S CA -0.186 58.046 58.200 0.054 0.000 1.051 32 S CB 0.741 63.937 63.200 -0.006 0.000 0.986 32 S HN 0.701 nan 8.310 nan 0.000 0.502 33 Y N 0.943 121.225 120.300 -0.030 0.000 2.581 33 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 33 Y C -1.261 174.629 175.900 -0.016 0.000 1.108 33 Y CA -1.230 56.852 58.100 -0.030 0.000 1.033 33 Y CB 0.888 39.328 38.460 -0.033 0.000 1.318 33 Y HN 0.429 nan 8.280 nan 0.000 0.459 34 K N 2.897 123.352 120.400 0.092 0.000 2.185 34 K HA 0.256 4.576 4.320 -0.000 0.000 0.269 34 K C -1.057 175.611 176.600 0.113 0.000 0.987 34 K CA -0.792 55.500 56.287 0.008 0.000 0.865 34 K CB 1.402 33.914 32.500 0.020 0.000 1.090 34 K HN 0.887 nan 8.250 nan 0.000 0.450 35 D N 1.095 121.522 120.400 0.045 0.000 2.447 35 D HA 0.108 4.748 4.640 -0.000 0.000 0.265 35 D C 0.944 177.284 176.300 0.067 0.000 1.250 35 D CA -0.542 53.522 54.000 0.108 0.000 1.046 35 D CB 0.391 41.234 40.800 0.071 0.000 1.095 35 D HN 0.371 nan 8.370 nan 0.000 0.555 36 A N -0.384 122.472 122.820 0.060 0.000 2.070 36 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 36 A C 1.373 178.972 177.584 0.025 0.000 1.159 36 A CA 0.925 52.986 52.037 0.040 0.000 0.656 36 A CB -0.719 18.302 19.000 0.035 0.000 0.800 36 A HN 0.540 nan 8.150 nan 0.000 0.453 37 N N -0.749 117.962 118.700 0.019 0.000 2.322 37 N HA 0.158 4.898 4.740 -0.000 0.000 0.194 37 N C 1.100 176.611 175.510 0.001 0.000 1.126 37 N CA 0.907 53.962 53.050 0.008 0.000 0.845 37 N CB 0.434 38.922 38.487 0.003 0.000 0.976 37 N HN 0.606 nan 8.380 nan 0.000 0.475 38 G N 0.954 109.757 108.800 0.004 0.000 2.159 38 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 38 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 38 G C -0.203 174.684 174.900 -0.023 0.000 0.977 38 G CA -0.296 44.802 45.100 -0.003 0.000 0.652 38 G HN 0.297 nan 8.290 nan 0.000 0.531 39 N N 0.803 119.481 118.700 -0.037 0.000 2.479 39 N HA 0.356 5.096 4.740 -0.000 0.000 0.285 39 N C 0.087 175.526 175.510 -0.119 0.000 1.075 39 N CA -0.122 52.889 53.050 -0.064 0.000 0.967 39 N CB 1.022 39.473 38.487 -0.060 0.000 1.137 39 N HN 0.336 nan 8.380 nan 0.000 0.472 40 K N 2.208 122.533 120.400 -0.126 0.000 2.349 40 K HA 0.142 4.462 4.320 -0.000 0.000 0.288 40 K C 0.143 176.581 176.600 -0.270 0.000 1.058 40 K CA -0.304 55.871 56.287 -0.187 0.000 0.953 40 K CB 0.649 33.078 32.500 -0.118 0.000 0.997 40 K HN 0.325 nan 8.250 nan 0.000 0.477 41 Q N 2.001 121.489 119.800 -0.520 0.000 2.306 41 Q HA 0.358 4.698 4.340 -0.000 0.000 0.269 41 Q C -0.667 175.051 176.000 -0.470 0.000 1.053 41 Q CA -0.705 54.762 55.803 -0.560 0.000 0.879 41 Q CB 2.120 30.343 28.738 -0.858 0.000 1.344 41 Q HN 0.507 nan 8.270 nan 0.000 0.464 42 Q N 0.629 120.313 119.800 -0.192 0.000 2.347 42 Q HA 0.705 5.045 4.340 -0.000 0.000 0.271 42 Q C -1.012 175.058 176.000 0.117 0.000 1.064 42 Q CA -0.491 55.307 55.803 -0.008 0.000 0.800 42 Q CB 3.081 31.808 28.738 -0.018 0.000 1.304 42 Q HN 0.557 nan 8.270 nan 0.000 0.438 43 I N 1.477 122.157 120.570 0.184 0.000 2.686 43 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 43 I C -1.083 175.080 176.117 0.077 0.000 1.114 43 I CA -0.799 60.587 61.300 0.143 0.000 1.038 43 I CB 1.893 39.996 38.000 0.172 0.000 1.238 43 I HN 0.607 nan 8.210 nan 0.000 0.420 44 N N 5.855 124.583 118.700 0.048 0.000 2.483 44 N HA 0.050 4.790 4.740 -0.000 0.000 0.264 44 N C 0.912 176.434 175.510 0.020 0.000 1.197 44 N CA 0.458 53.525 53.050 0.029 0.000 0.927 44 N CB 1.204 39.703 38.487 0.021 0.000 1.065 44 N HN 0.716 nan 8.380 nan 0.000 0.461 45 R N 2.199 122.708 120.500 0.015 0.000 2.127 45 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 45 R C 1.202 177.505 176.300 0.005 0.000 1.134 45 R CA 1.860 57.964 56.100 0.006 0.000 0.975 45 R CB -0.153 30.148 30.300 0.003 0.000 0.865 45 R HN 0.596 nan 8.270 nan 0.000 0.447 46 T N 0.129 114.688 114.554 0.007 0.000 2.849 46 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 46 T C 0.998 175.702 174.700 0.008 0.000 1.066 46 T CA 1.673 63.778 62.100 0.007 0.000 1.130 46 T CB -0.223 68.650 68.868 0.008 0.000 0.864 46 T HN 0.330 nan 8.240 nan 0.000 0.481 47 D N 0.713 121.118 120.400 0.008 0.000 2.328 47 D HA 0.056 4.696 4.640 -0.000 0.000 0.221 47 D C -0.385 175.916 176.300 0.003 0.000 1.072 47 D CA -0.004 54.001 54.000 0.008 0.000 0.850 47 D CB 0.170 40.977 40.800 0.012 0.000 0.922 47 D HN 0.107 nan 8.370 nan 0.000 0.516 48 V N 1.623 121.536 119.914 -0.001 0.000 2.313 48 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 48 V C 1.115 177.215 176.094 0.009 0.000 1.017 48 V CA -0.634 61.662 62.300 -0.008 0.000 0.823 48 V CB 1.477 33.283 31.823 -0.028 0.000 1.010 48 V HN -0.097 nan 8.190 nan 0.000 0.443 49 K N 4.521 124.937 120.400 0.027 0.000 2.044 49 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 49 K C 0.692 177.319 176.600 0.045 0.000 1.049 49 K CA 1.512 57.820 56.287 0.034 0.000 0.945 49 K CB 0.351 32.876 32.500 0.041 0.000 0.724 49 K HN 0.888 nan 8.250 nan 0.000 0.440 53 A N 5.133 127.836 122.820 -0.195 0.000 2.407 53 A HA 0.748 5.068 4.320 -0.000 0.000 0.248 53 A C 0.002 177.416 177.584 -0.283 0.000 1.082 53 A CA -0.101 51.576 52.037 -0.600 0.000 0.785 53 A CB 0.299 18.910 19.000 -0.649 0.000 1.020 53 A HN 0.973 nan 8.150 nan 0.000 0.489 54 L N 0.494 121.554 121.223 -0.272 0.000 2.946 54 L HA 0.298 4.638 4.340 -0.000 0.000 0.189 54 L C 1.078 177.879 176.870 -0.116 0.000 1.249 54 L CA -0.604 54.153 54.840 -0.138 0.000 1.098 54 L CB -0.028 41.971 42.059 -0.100 0.000 2.064 54 L HN 0.813 nan 8.230 nan 0.000 0.522 55 E N 0.000 120.156 120.200 -0.074 0.000 0.000 55 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 55 E CA 0.000 56.367 56.400 -0.056 0.000 0.000 55 E CB 0.000 29.679 29.700 -0.035 0.000 0.000 55 E HN 0.000 nan 8.360 nan 0.000 0.000