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_E DATA FIRST_RESID 4 DATA SEQUENCE PNYVXHTNDG RSIVTDGKPQ TDNDTGXISY KDANGNKQQI NRTDVKEXVA DATA SEQUENCE LEN 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.294 177.300 -0.011 0.000 1.155 4 P CA 0.000 63.106 63.100 0.010 0.000 0.800 4 P CB 0.000 31.709 31.700 0.015 0.000 0.726 5 N N -0.782 117.922 118.700 0.005 0.000 2.324 5 N HA 0.193 4.933 4.740 -0.000 0.000 0.235 5 N C -0.753 174.595 175.510 -0.270 0.000 1.162 5 N CA 0.512 53.517 53.050 -0.075 0.000 0.834 5 N CB 0.656 39.191 38.487 0.079 0.000 1.354 5 N HN 0.073 nan 8.380 nan 0.000 0.471 6 Y N -0.531 119.752 120.300 -0.029 0.000 2.553 6 Y HA 0.626 5.176 4.550 -0.000 0.000 0.347 6 Y C -0.511 175.332 175.900 -0.096 0.000 1.019 6 Y CA -1.053 57.013 58.100 -0.056 0.000 1.032 6 Y CB 1.945 40.370 38.460 -0.058 0.000 1.284 6 Y HN -0.288 nan 8.280 nan 0.000 0.466 10 T N -0.660 113.934 114.554 0.066 0.000 2.788 10 T HA 0.183 4.533 4.350 -0.000 0.000 0.280 10 T C 1.155 175.879 174.700 0.041 0.000 0.984 10 T CA -0.624 61.495 62.100 0.033 0.000 0.972 10 T CB 1.299 70.175 68.868 0.013 0.000 1.039 10 T HN 0.403 nan 8.240 nan 0.000 0.530 11 N N 0.623 119.337 118.700 0.025 0.000 2.412 11 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 11 N C 0.230 175.751 175.510 0.018 0.000 1.101 11 N CA 0.550 53.612 53.050 0.020 0.000 0.881 11 N CB -0.070 38.425 38.487 0.014 0.000 0.969 11 N HN 0.815 nan 8.380 nan 0.000 0.459 12 D N -1.063 119.349 120.400 0.020 0.000 2.738 12 D HA 0.259 4.899 4.640 -0.000 0.000 0.246 12 D C 0.692 177.005 176.300 0.021 0.000 1.270 12 D CA -0.651 53.360 54.000 0.018 0.000 0.833 12 D CB -0.285 40.526 40.800 0.018 0.000 1.040 12 D HN 0.011 nan 8.370 nan 0.000 0.487 13 G N 0.722 109.537 108.800 0.025 0.000 2.333 13 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.296 13 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.296 13 G C -0.105 174.818 174.900 0.038 0.000 1.059 13 G CA -0.179 44.938 45.100 0.029 0.000 1.050 13 G HN 0.488 nan 8.290 nan 0.000 0.508 14 R N -1.001 119.528 120.500 0.050 0.000 2.808 14 R HA 0.694 5.034 4.340 -0.000 0.000 0.272 14 R C -0.908 175.430 176.300 0.063 0.000 0.995 14 R CA -0.748 55.380 56.100 0.046 0.000 0.917 14 R CB 1.953 32.268 30.300 0.026 0.000 1.217 14 R HN 0.170 nan 8.270 nan 0.000 0.471 15 S N 1.920 117.640 115.700 0.035 0.000 2.774 15 S HA 0.469 4.939 4.470 -0.000 0.000 0.297 15 S C -0.547 174.013 174.600 -0.066 0.000 1.143 15 S CA -0.615 57.570 58.200 -0.025 0.000 1.090 15 S CB 0.640 63.868 63.200 0.047 0.000 1.019 15 S HN 0.345 nan 8.310 nan 0.000 0.482 16 I N 2.997 123.490 120.570 -0.128 0.000 2.339 16 I HA 0.365 4.534 4.170 -0.000 0.000 0.290 16 I C -0.300 175.744 176.117 -0.122 0.000 0.994 16 I CA -0.926 60.311 61.300 -0.104 0.000 1.191 16 I CB 1.471 39.381 38.000 -0.150 0.000 1.343 16 I HN 0.220 nan 8.210 nan 0.000 0.458 17 V N 5.227 125.115 119.914 -0.044 0.000 2.530 17 V HA 0.294 4.414 4.120 -0.000 0.000 0.282 17 V C 0.628 176.744 176.094 0.037 0.000 1.048 17 V CA -0.234 62.056 62.300 -0.016 0.000 0.997 17 V CB 1.368 33.195 31.823 0.006 0.000 0.987 17 V HN 0.881 nan 8.190 nan 0.000 0.477 18 T N 0.190 114.778 114.554 0.057 0.000 2.912 18 T HA 0.452 4.802 4.350 -0.000 0.000 0.288 18 T C -0.654 174.129 174.700 0.139 0.000 1.030 18 T CA -0.807 61.374 62.100 0.134 0.000 1.020 18 T CB 1.828 70.758 68.868 0.103 0.000 1.056 18 T HN 0.564 nan 8.240 nan 0.000 0.480 19 D N 0.730 121.215 120.400 0.142 0.000 2.456 19 D HA 0.526 5.166 4.640 -0.000 0.000 0.219 19 D C 0.739 177.108 176.300 0.115 0.000 1.126 19 D CA 0.983 55.046 54.000 0.106 0.000 0.890 19 D CB -0.262 40.583 40.800 0.076 0.000 1.025 19 D HN 1.219 nan 8.370 nan 0.000 0.511 20 G N 2.936 111.826 108.800 0.151 0.000 2.655 20 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.680 20 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.680 20 G C -0.650 174.353 174.900 0.171 0.000 1.302 20 G CA -0.746 44.448 45.100 0.157 0.000 0.872 20 G HN 0.591 nan 8.290 nan 0.000 0.540 21 K N 0.877 121.309 120.400 0.053 0.000 2.297 21 K HA 0.509 4.829 4.320 -0.000 0.000 0.286 21 K C -1.855 174.608 176.600 -0.228 0.000 1.053 21 K CA -1.243 54.842 56.287 -0.337 0.000 0.940 21 K CB 0.498 32.784 32.500 -0.357 0.000 1.019 21 K HN 0.296 nan 8.250 nan 0.000 0.475 22 P HA -0.002 nan 4.420 nan 0.000 0.272 22 P C -1.485 175.750 177.300 -0.107 0.000 1.240 22 P CA -0.140 62.895 63.100 -0.108 0.000 0.791 22 P CB 0.583 32.203 31.700 -0.134 0.000 0.978 23 Q N -1.563 118.215 119.800 -0.036 0.000 2.435 23 Q HA 0.413 4.753 4.340 -0.000 0.000 0.282 23 Q C -1.403 174.591 176.000 -0.010 0.000 1.020 23 Q CA -0.906 54.875 55.803 -0.036 0.000 0.820 23 Q CB 0.647 29.366 28.738 -0.032 0.000 1.436 23 Q HN 0.168 nan 8.270 nan 0.000 0.395 24 T N 2.311 116.856 114.554 -0.014 0.000 2.867 24 T HA -0.008 4.342 4.350 -0.000 0.000 0.297 24 T C -0.257 174.442 174.700 -0.001 0.000 0.989 24 T CA 0.237 62.334 62.100 -0.004 0.000 1.159 24 T CB 0.212 69.076 68.868 -0.008 0.000 0.928 24 T HN 0.488 nan 8.240 nan 0.000 0.538 25 D N 2.889 123.292 120.400 0.004 0.000 2.417 25 D HA -0.008 4.632 4.640 -0.000 0.000 0.250 25 D C 0.881 177.179 176.300 -0.002 0.000 1.166 25 D CA -0.381 53.619 54.000 0.000 0.000 0.881 25 D CB 0.620 41.421 40.800 0.001 0.000 1.164 25 D HN 0.339 nan 8.370 nan 0.000 0.467 26 N N 3.223 121.921 118.700 -0.004 0.000 2.289 26 N HA -0.129 4.610 4.740 -0.000 0.000 0.184 26 N C 0.740 176.248 175.510 -0.004 0.000 1.016 26 N CA 0.871 53.918 53.050 -0.004 0.000 0.872 26 N CB 0.187 38.671 38.487 -0.005 0.000 0.973 26 N HN 0.570 nan 8.380 nan 0.000 0.433 27 D N -0.859 119.538 120.400 -0.005 0.000 2.259 27 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 27 D C 1.820 178.118 176.300 -0.003 0.000 0.961 27 D CA 1.279 55.276 54.000 -0.005 0.000 0.878 27 D CB -0.015 40.781 40.800 -0.007 0.000 1.009 27 D HN 0.381 nan 8.370 nan 0.000 0.490 28 T N -2.233 112.319 114.554 -0.003 0.000 3.015 28 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 28 T C 1.156 175.857 174.700 0.002 0.000 1.057 28 T CA 0.621 62.721 62.100 -0.001 0.000 1.066 28 T CB 1.054 69.922 68.868 -0.000 0.000 0.959 28 T HN 0.295 nan 8.240 nan 0.000 0.488 32 S N 6.519 122.280 115.700 0.102 0.000 2.541 32 S HA 0.935 5.405 4.470 -0.000 0.000 0.283 32 S C -0.811 173.896 174.600 0.179 0.000 1.196 32 S CA -0.367 57.888 58.200 0.093 0.000 1.062 32 S CB 2.108 65.317 63.200 0.015 0.000 1.009 32 S HN 0.657 nan 8.310 nan 0.000 0.502 33 Y N -1.075 119.207 120.300 -0.029 0.000 2.689 33 Y HA 0.705 5.255 4.550 -0.000 0.000 0.333 33 Y C -1.620 174.271 175.900 -0.015 0.000 1.208 33 Y CA -1.415 56.667 58.100 -0.028 0.000 1.055 33 Y CB 0.808 39.248 38.460 -0.034 0.000 1.304 33 Y HN 0.620 nan 8.280 nan 0.000 0.455 34 K N 2.043 122.477 120.400 0.058 0.000 2.292 34 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 34 K C -1.269 175.398 176.600 0.112 0.000 0.940 34 K CA -0.895 55.375 56.287 -0.029 0.000 0.811 34 K CB 1.530 34.034 32.500 0.007 0.000 1.120 34 K HN 0.802 nan 8.250 nan 0.000 0.428 35 D N 1.208 121.632 120.400 0.040 0.000 2.414 35 D HA 0.074 4.714 4.640 -0.000 0.000 0.251 35 D C 0.967 177.317 176.300 0.084 0.000 1.252 35 D CA -0.507 53.573 54.000 0.134 0.000 0.999 35 D CB 0.466 41.319 40.800 0.089 0.000 1.093 35 D HN 0.402 nan 8.370 nan 0.000 0.515 36 A N -0.038 122.829 122.820 0.077 0.000 2.131 36 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 36 A C 1.534 179.138 177.584 0.032 0.000 1.158 36 A CA 1.563 53.630 52.037 0.050 0.000 0.665 36 A CB -0.947 18.078 19.000 0.041 0.000 0.795 36 A HN 0.592 nan 8.150 nan 0.000 0.460 37 N N -1.467 117.249 118.700 0.026 0.000 2.258 37 N HA 0.307 5.047 4.740 -0.000 0.000 0.183 37 N C 1.255 176.769 175.510 0.007 0.000 1.029 37 N CA 1.503 54.561 53.050 0.013 0.000 0.857 37 N CB -0.018 38.473 38.487 0.007 0.000 1.008 37 N HN 0.544 nan 8.380 nan 0.000 0.433 38 G N -1.203 107.598 108.800 0.001 0.000 2.559 38 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.202 38 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.202 38 G C -0.647 174.236 174.900 -0.030 0.000 0.992 38 G CA -0.638 44.457 45.100 -0.008 0.000 0.764 38 G HN 0.108 nan 8.290 nan 0.000 0.525 39 N N 1.500 120.175 118.700 -0.042 0.000 2.508 39 N HA 0.269 5.009 4.740 -0.000 0.000 0.264 39 N C -0.083 175.355 175.510 -0.121 0.000 1.216 39 N CA 0.207 53.216 53.050 -0.068 0.000 0.943 39 N CB 0.767 39.215 38.487 -0.065 0.000 1.113 39 N HN 0.050 nan 8.380 nan 0.000 0.447 40 K N 2.604 122.931 120.400 -0.122 0.000 2.312 40 K HA 0.192 4.512 4.320 -0.000 0.000 0.287 40 K C 0.297 176.753 176.600 -0.241 0.000 1.062 40 K CA -0.179 56.009 56.287 -0.165 0.000 0.934 40 K CB 0.796 33.233 32.500 -0.105 0.000 1.027 40 K HN 0.448 nan 8.250 nan 0.000 0.478 41 Q N 1.807 121.342 119.800 -0.441 0.000 2.416 41 Q HA 0.437 4.777 4.340 -0.000 0.000 0.279 41 Q C -0.577 175.159 176.000 -0.440 0.000 1.101 41 Q CA -0.760 54.715 55.803 -0.546 0.000 0.830 41 Q CB 2.628 30.752 28.738 -1.023 0.000 1.402 41 Q HN 0.428 nan 8.270 nan 0.000 0.445 42 Q N 0.803 120.493 119.800 -0.184 0.000 2.309 42 Q HA 0.657 4.997 4.340 -0.000 0.000 0.273 42 Q C -1.290 174.787 176.000 0.128 0.000 1.040 42 Q CA -0.425 55.386 55.803 0.014 0.000 0.834 42 Q CB 3.116 31.850 28.738 -0.008 0.000 1.345 42 Q HN 0.606 nan 8.270 nan 0.000 0.414 43 I N 1.545 122.230 120.570 0.192 0.000 2.619 43 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 43 I C -1.055 175.107 176.117 0.074 0.000 1.100 43 I CA -0.742 60.642 61.300 0.140 0.000 1.043 43 I CB 1.801 39.896 38.000 0.159 0.000 1.239 43 I HN 0.602 nan 8.210 nan 0.000 0.420 44 N N 5.985 124.713 118.700 0.046 0.000 2.454 44 N HA 0.020 4.760 4.740 -0.000 0.000 0.260 44 N C 0.936 176.457 175.510 0.018 0.000 1.218 44 N CA 0.527 53.593 53.050 0.027 0.000 0.904 44 N CB 1.106 39.605 38.487 0.020 0.000 1.065 44 N HN 0.722 nan 8.380 nan 0.000 0.462 45 R N 2.253 122.760 120.500 0.011 0.000 2.127 45 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 45 R C 1.224 177.525 176.300 0.001 0.000 1.134 45 R CA 1.852 57.953 56.100 0.001 0.000 0.975 45 R CB -0.128 30.171 30.300 -0.001 0.000 0.865 45 R HN 0.598 nan 8.270 nan 0.000 0.447 46 T N 0.159 114.716 114.554 0.005 0.000 2.849 46 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 46 T C 1.037 175.741 174.700 0.006 0.000 1.066 46 T CA 1.679 63.782 62.100 0.005 0.000 1.130 46 T CB -0.230 68.642 68.868 0.007 0.000 0.864 46 T HN 0.325 nan 8.240 nan 0.000 0.481 47 D N 0.669 121.073 120.400 0.007 0.000 2.339 47 D HA 0.048 4.688 4.640 -0.000 0.000 0.217 47 D C -0.282 176.019 176.300 0.003 0.000 1.050 47 D CA 0.002 54.006 54.000 0.008 0.000 0.856 47 D CB 0.163 40.970 40.800 0.013 0.000 0.922 47 D HN 0.118 nan 8.370 nan 0.000 0.518 48 V N 1.593 121.505 119.914 -0.004 0.000 2.347 48 V HA 0.209 4.329 4.120 -0.000 0.000 0.280 48 V C 1.272 177.369 176.094 0.005 0.000 1.021 48 V CA -0.571 61.722 62.300 -0.012 0.000 0.847 48 V CB 1.650 33.450 31.823 -0.037 0.000 0.990 48 V HN -0.049 nan 8.190 nan 0.000 0.444 49 K N 3.627 124.042 120.400 0.026 0.000 2.067 49 K HA 0.165 4.484 4.320 -0.000 0.000 0.203 49 K C 0.510 177.136 176.600 0.043 0.000 1.048 49 K CA 0.958 57.265 56.287 0.033 0.000 0.954 49 K CB 0.487 33.011 32.500 0.041 0.000 0.737 49 K HN 0.825 nan 8.250 nan 0.000 0.444 53 A N 5.661 128.310 122.820 -0.285 0.000 2.351 53 A HA 0.834 5.154 4.320 -0.000 0.000 0.257 53 A C -0.467 176.913 177.584 -0.340 0.000 1.087 53 A CA -0.174 51.414 52.037 -0.749 0.000 0.798 53 A CB 0.371 18.921 19.000 -0.750 0.000 1.033 53 A HN 0.985 nan 8.150 nan 0.000 0.488 54 L N 0.073 121.107 121.223 -0.315 0.000 2.260 54 L HA 0.535 4.874 4.340 -0.000 0.000 0.265 54 L C 0.878 177.669 176.870 -0.132 0.000 1.015 54 L CA -0.797 53.947 54.840 -0.161 0.000 0.826 54 L CB 0.906 42.898 42.059 -0.112 0.000 1.373 54 L HN 0.771 nan 8.230 nan 0.000 0.450 55 E N 0.087 120.238 120.200 -0.081 0.000 3.388 55 E HA 0.337 4.687 4.350 -0.000 0.000 0.271 55 E C -0.799 175.773 176.600 -0.047 0.000 0.808 55 E CA -0.427 55.937 56.400 -0.060 0.000 1.710 55 E CB 0.717 30.391 29.700 -0.042 0.000 1.831 55 E HN 0.554 nan 8.360 nan 0.000 0.541 56 N N 0.000 118.681 118.700 -0.032 0.000 0.000 56 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 56 N CA 0.000 53.036 53.050 -0.022 0.000 0.000 56 N CB 0.000 38.477 38.487 -0.017 0.000 0.000 56 N HN 0.000 nan 8.380 nan 0.000 0.000