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 2bx9_1_K DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 V N 3.913 123.828 119.914 0.001 0.000 2.231 2 V HA -0.119 4.001 4.120 -0.001 0.000 0.248 2 V C 0.907 177.002 176.094 0.002 0.000 1.054 2 V CA 2.440 64.740 62.300 0.000 0.000 1.015 2 V CB -0.220 31.602 31.823 -0.002 0.000 0.638 2 V HN 0.742 nan 8.190 nan 0.000 0.444 3 I N -0.167 120.405 120.570 0.003 0.000 2.517 3 I HA 0.673 4.842 4.170 -0.001 0.000 0.280 3 I C -0.224 175.898 176.117 0.009 0.000 1.061 3 I CA -0.615 60.689 61.300 0.006 0.000 1.091 3 I CB 1.042 39.045 38.000 0.006 0.000 1.205 3 I HN 0.127 nan 8.210 nan 0.000 0.459 4 A N 4.590 127.415 122.820 0.009 0.000 2.252 4 A HA 0.496 4.815 4.320 -0.001 0.000 0.305 4 A C 1.077 178.668 177.584 0.012 0.000 1.097 4 A CA -0.185 51.858 52.037 0.009 0.000 0.849 4 A CB 0.870 19.875 19.000 0.008 0.000 1.142 4 A HN 0.753 nan 8.150 nan 0.000 0.499 5 T N 0.430 114.991 114.554 0.012 0.000 2.684 5 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 5 T C 1.078 175.787 174.700 0.014 0.000 1.036 5 T CA 2.214 64.322 62.100 0.014 0.000 1.148 5 T CB -0.391 68.484 68.868 0.012 0.000 0.863 5 T HN 0.680 nan 8.240 nan 0.000 0.436 6 D N 0.924 121.331 120.400 0.012 0.000 2.309 6 D HA -0.060 4.580 4.640 -0.001 0.000 0.212 6 D C 1.518 177.826 176.300 0.013 0.000 0.968 6 D CA 0.779 54.786 54.000 0.012 0.000 0.882 6 D CB -0.358 40.447 40.800 0.009 0.000 0.918 6 D HN 0.394 nan 8.370 nan 0.000 0.503 7 D N -0.982 119.427 120.400 0.014 0.000 2.323 7 D HA 0.049 4.688 4.640 -0.001 0.000 0.209 7 D C 1.821 178.134 176.300 0.022 0.000 0.973 7 D CA 0.354 54.363 54.000 0.016 0.000 0.874 7 D CB 0.295 41.103 40.800 0.013 0.000 0.930 7 D HN 0.242 nan 8.370 nan 0.000 0.521 8 L N -0.421 120.816 121.223 0.024 0.000 2.526 8 L HA 0.296 4.635 4.340 -0.001 0.000 0.210 8 L C 0.171 177.062 176.870 0.035 0.000 1.048 8 L CA 0.267 55.126 54.840 0.032 0.000 0.852 8 L CB 0.323 42.399 42.059 0.030 0.000 1.128 8 L HN -0.174 nan 8.230 nan 0.000 0.482 9 E N -0.169 120.048 120.200 0.028 0.000 2.266 9 E HA 0.532 4.881 4.350 -0.001 0.000 0.268 9 E C -1.334 175.278 176.600 0.020 0.000 0.879 9 E CA -0.588 55.828 56.400 0.026 0.000 0.762 9 E CB 3.332 33.046 29.700 0.023 0.000 1.199 9 E HN -0.253 nan 8.360 nan 0.000 0.422 10 V N 1.603 121.528 119.914 0.019 0.000 2.581 10 V HA 0.557 4.677 4.120 -0.001 0.000 0.303 10 V C -0.125 175.977 176.094 0.013 0.000 1.041 10 V CA -0.664 61.645 62.300 0.014 0.000 0.907 10 V CB 1.715 33.545 31.823 0.012 0.000 0.994 10 V HN 0.875 nan 8.190 nan 0.000 0.442 11 A N 3.275 126.101 122.820 0.010 0.000 2.462 11 A HA 0.268 4.587 4.320 -0.001 0.000 0.243 11 A C 0.338 177.927 177.584 0.008 0.000 1.076 11 A CA 0.025 52.067 52.037 0.009 0.000 0.773 11 A CB 0.094 19.099 19.000 0.007 0.000 1.010 11 A HN 1.050 nan 8.150 nan 0.000 0.493 12 C N 5.453 124.758 119.300 0.008 0.000 2.629 12 C HA 0.429 4.888 4.460 -0.001 0.000 0.410 12 C C -0.520 174.473 174.990 0.005 0.000 1.339 12 C CA -1.043 57.980 59.018 0.007 0.000 1.810 12 C CB 0.070 27.814 27.740 0.008 0.000 2.549 12 C HN 0.744 nan 8.230 nan 0.000 0.589 13 P HA -0.026 nan 4.420 nan 0.000 0.231 13 P C 1.178 178.480 177.300 0.003 0.000 1.168 13 P CA 0.958 64.059 63.100 0.003 0.000 0.779 13 P CB 0.197 31.898 31.700 0.002 0.000 0.844 14 K N 1.472 121.874 120.400 0.003 0.000 1.991 14 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 14 K C 1.854 178.456 176.600 0.003 0.000 1.045 14 K CA 2.099 58.388 56.287 0.003 0.000 0.937 14 K CB -1.212 31.290 32.500 0.003 0.000 0.720 14 K HN 0.263 nan 8.250 nan 0.000 0.438 15 C N -0.101 119.202 119.300 0.004 0.000 3.038 15 C HA 0.452 4.911 4.460 -0.001 0.000 0.279 15 C C -0.159 174.833 174.990 0.004 0.000 1.276 15 C CA -0.410 58.611 59.018 0.004 0.000 1.697 15 C CB -1.113 26.629 27.740 0.004 0.000 2.032 15 C HN 0.564 nan 8.230 nan 0.000 0.636 16 E N 1.430 121.633 120.200 0.004 0.000 2.199 16 E HA -0.254 4.095 4.350 -0.001 0.000 0.208 16 E C 0.697 177.300 176.600 0.005 0.000 1.310 16 E CA 0.624 57.026 56.400 0.004 0.000 0.709 16 E CB -1.026 28.677 29.700 0.004 0.000 1.127 16 E HN 0.789 nan 8.360 nan 0.000 0.354 17 R N -4.060 116.443 120.500 0.006 0.000 3.785 17 R HA -0.344 3.995 4.340 -0.001 0.000 0.476 17 R C 1.441 177.745 176.300 0.006 0.000 0.905 17 R CA 1.178 57.281 56.100 0.006 0.000 1.412 17 R CB -2.044 28.260 30.300 0.006 0.000 2.077 17 R HN 0.413 nan 8.270 nan 0.000 0.504 18 A N 0.485 123.308 122.820 0.005 0.000 1.969 18 A HA 0.228 4.548 4.320 -0.001 0.000 0.218 18 A C 1.998 179.585 177.584 0.005 0.000 1.169 18 A CA 2.321 54.361 52.037 0.004 0.000 0.635 18 A CB -0.373 18.629 19.000 0.004 0.000 0.810 18 A HN 1.021 nan 8.150 nan 0.000 0.445 19 G N -1.492 107.311 108.800 0.005 0.000 2.234 19 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.260 19 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.260 19 G C -0.019 174.884 174.900 0.005 0.000 0.987 19 G CA 0.581 45.685 45.100 0.006 0.000 0.625 19 G HN 0.648 nan 8.290 nan 0.000 0.532 20 E N -0.290 119.912 120.200 0.004 0.000 2.317 20 E HA 0.622 4.971 4.350 -0.001 0.000 0.270 20 E C -0.816 175.786 176.600 0.003 0.000 0.885 20 E CA -1.031 55.371 56.400 0.004 0.000 0.760 20 E CB 2.022 31.724 29.700 0.003 0.000 1.227 20 E HN 0.080 nan 8.360 nan 0.000 0.434 21 I N 3.158 123.730 120.570 0.003 0.000 2.464 21 I HA 0.110 4.279 4.170 -0.001 0.000 0.277 21 I C -0.267 175.851 176.117 0.002 0.000 1.040 21 I CA -0.288 61.014 61.300 0.003 0.000 1.153 21 I CB 0.556 38.558 38.000 0.003 0.000 1.274 21 I HN 0.656 nan 8.210 nan 0.000 0.469 22 E N 4.714 124.915 120.200 0.002 0.000 2.271 22 E HA -0.242 4.107 4.350 -0.001 0.000 0.223 22 E C 1.109 177.710 176.600 0.002 0.000 1.223 22 E CA 0.903 57.304 56.400 0.002 0.000 0.704 22 E CB -1.495 28.206 29.700 0.002 0.000 1.194 22 E HN 1.119 nan 8.360 nan 0.000 0.375 23 G N -0.940 107.861 108.800 0.002 0.000 2.420 23 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.221 23 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.221 23 G C 0.451 175.352 174.900 0.002 0.000 1.117 23 G CA 0.915 46.016 45.100 0.002 0.000 0.657 23 G HN 1.069 nan 8.290 nan 0.000 0.512 24 T N 0.717 115.273 114.554 0.002 0.000 2.907 24 T HA 0.645 4.994 4.350 -0.001 0.000 0.284 24 T C -2.639 172.063 174.700 0.003 0.000 1.004 24 T CA -1.524 60.577 62.100 0.002 0.000 1.063 24 T CB 2.281 71.150 68.868 0.002 0.000 0.992 24 T HN 0.168 nan 8.240 nan 0.000 0.483 25 P HA 0.071 nan 4.420 nan 0.000 0.261 25 P C 0.246 177.548 177.300 0.004 0.000 1.173 25 P CA -0.535 62.567 63.100 0.004 0.000 0.760 25 P CB -0.007 31.695 31.700 0.004 0.000 0.783 26 C N 7.904 127.207 119.300 0.005 0.000 2.651 26 C HA 0.137 4.597 4.460 -0.001 0.000 0.410 26 C C -0.672 174.321 174.990 0.005 0.000 1.372 26 C CA -1.341 57.680 59.018 0.005 0.000 1.707 26 C CB -0.683 27.060 27.740 0.005 0.000 2.501 26 C HN 0.531 nan 8.230 nan 0.000 0.598 27 P HA 0.013 nan 4.420 nan 0.000 0.229 27 P C 1.220 178.523 177.300 0.005 0.000 1.160 27 P CA 1.648 64.751 63.100 0.005 0.000 0.777 27 P CB 0.048 31.750 31.700 0.004 0.000 0.814 28 A N 1.017 123.840 122.820 0.005 0.000 1.832 28 A HA -0.170 4.150 4.320 -0.001 0.000 0.214 28 A C 2.363 179.952 177.584 0.008 0.000 1.200 28 A CA 1.999 54.039 52.037 0.005 0.000 0.610 28 A CB -1.558 17.445 19.000 0.004 0.000 0.842 28 A HN 0.435 nan 8.150 nan 0.000 0.444 29 C N -2.607 116.698 119.300 0.009 0.000 2.697 29 C HA 0.560 5.019 4.460 -0.001 0.000 0.267 29 C C 1.300 176.298 174.990 0.014 0.000 1.278 29 C CA 0.087 59.112 59.018 0.013 0.000 1.708 29 C CB -1.074 26.674 27.740 0.012 0.000 1.860 29 C HN 0.871 nan 8.230 nan 0.000 0.589 30 S N 0.029 115.736 115.700 0.011 0.000 3.749 30 S HA -0.019 4.450 4.470 -0.001 0.000 0.348 30 S C 1.335 175.942 174.600 0.010 0.000 1.045 30 S CA 1.184 59.391 58.200 0.011 0.000 1.051 30 S CB -1.567 61.642 63.200 0.015 0.000 0.898 30 S HN 2.452 nan 8.310 nan 0.000 0.472 31 G N 0.077 108.882 108.800 0.009 0.000 2.267 31 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.257 31 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.257 31 G C 0.681 175.586 174.900 0.009 0.000 0.998 31 G CA 0.890 45.995 45.100 0.008 0.000 0.620 31 G HN 0.668 nan 8.290 nan 0.000 0.529 32 K N 0.313 120.720 120.400 0.011 0.000 2.217 32 K HA 0.281 4.600 4.320 -0.001 0.000 0.202 32 K C 2.070 178.677 176.600 0.011 0.000 1.051 32 K CA 0.879 57.173 56.287 0.012 0.000 0.952 32 K CB -0.231 32.279 32.500 0.016 0.000 0.736 32 K HN 1.385 nan 8.250 nan 0.000 0.453 33 G N 1.002 109.808 108.800 0.010 0.000 2.162 33 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 33 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 33 G C -0.112 174.795 174.900 0.011 0.000 0.976 33 G CA 0.268 45.374 45.100 0.009 0.000 0.655 33 G HN 0.194 nan 8.290 nan 0.000 0.533 34 V N 0.098 120.020 119.914 0.014 0.000 3.077 34 V HA 0.649 4.768 4.120 -0.001 0.000 0.299 34 V C -0.772 175.335 176.094 0.021 0.000 1.276 34 V CA -0.858 61.452 62.300 0.016 0.000 0.993 34 V CB 2.189 34.022 31.823 0.017 0.000 1.076 34 V HN 0.314 nan 8.190 nan 0.000 0.434 35 I N 4.764 125.347 120.570 0.022 0.000 2.465 35 I HA 0.455 4.624 4.170 -0.001 0.000 0.291 35 I C -0.379 175.759 176.117 0.035 0.000 1.014 35 I CA -0.588 60.728 61.300 0.026 0.000 1.093 35 I CB 1.826 39.837 38.000 0.017 0.000 1.267 35 I HN 0.330 nan 8.210 nan 0.000 0.431 36 L N 4.853 126.108 121.223 0.053 0.000 2.397 36 L HA 0.273 4.612 4.340 -0.001 0.000 0.271 36 L C 0.851 177.758 176.870 0.062 0.000 1.148 36 L CA -0.257 54.626 54.840 0.071 0.000 0.825 36 L CB 0.879 43.011 42.059 0.121 0.000 1.117 36 L HN 0.664 nan 8.230 nan 0.000 0.456 37 T N -0.944 113.646 114.554 0.060 0.000 2.847 37 T HA 0.364 4.713 4.350 -0.001 0.000 0.279 37 T C 1.217 175.959 174.700 0.071 0.000 0.984 37 T CA -0.153 61.975 62.100 0.046 0.000 0.988 37 T CB 1.607 70.497 68.868 0.036 0.000 1.040 37 T HN 0.637 nan 8.240 nan 0.000 0.528 38 A N 0.471 123.317 122.820 0.043 0.000 1.917 38 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 38 A C 2.390 180.037 177.584 0.105 0.000 1.182 38 A CA 2.317 54.389 52.037 0.058 0.000 0.633 38 A CB -1.352 17.660 19.000 0.020 0.000 0.819 38 A HN 0.935 nan 8.150 nan 0.000 0.448 39 Q N -0.277 119.565 119.800 0.071 0.000 2.084 39 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 39 Q C 1.951 177.999 176.000 0.079 0.000 0.978 39 Q CA 2.289 58.129 55.803 0.062 0.000 0.844 39 Q CB -0.930 27.830 28.738 0.037 0.000 0.898 39 Q HN 0.495 nan 8.270 nan 0.000 0.426 40 G N -0.905 107.949 108.800 0.090 0.000 2.404 40 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.215 40 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.215 40 G C 1.292 176.259 174.900 0.112 0.000 1.174 40 G CA 0.742 45.894 45.100 0.087 0.000 0.780 40 G HN 0.504 nan 8.290 nan 0.000 0.537 41 Y N 1.861 122.175 120.300 0.024 0.000 2.165 41 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 41 Y C 3.111 179.036 175.900 0.042 0.000 1.155 41 Y CA 2.235 60.351 58.100 0.028 0.000 1.164 41 Y CB -0.333 38.139 38.460 0.020 0.000 0.978 41 Y HN 0.202 nan 8.280 nan 0.000 0.513 42 T N 1.183 115.847 114.554 0.184 0.000 2.652 42 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 42 T C 1.997 176.738 174.700 0.070 0.000 1.039 42 T CA 1.937 64.107 62.100 0.116 0.000 1.153 42 T CB -0.605 68.323 68.868 0.099 0.000 0.863 42 T HN 0.305 nan 8.240 nan 0.000 0.428 43 L N 0.280 121.543 121.223 0.065 0.000 2.012 43 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 43 L C 2.530 179.462 176.870 0.103 0.000 1.073 43 L CA 0.980 55.879 54.840 0.098 0.000 0.748 43 L CB -0.631 41.469 42.059 0.069 0.000 0.891 43 L HN 0.230 nan 8.230 nan 0.000 0.431 44 L N -0.241 120.984 121.223 0.004 0.000 2.046 44 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 44 L C 2.148 178.946 176.870 -0.120 0.000 1.077 44 L CA 1.831 56.635 54.840 -0.059 0.000 0.747 44 L CB -0.771 41.227 42.059 -0.102 0.000 0.896 44 L HN 0.231 nan 8.230 nan 0.000 0.432 45 D N -1.252 119.026 120.400 -0.204 0.000 2.097 45 D HA -0.245 4.394 4.640 -0.001 0.000 0.195 45 D C 2.023 178.280 176.300 -0.072 0.000 0.989 45 D CA 1.575 55.441 54.000 -0.224 0.000 0.827 45 D CB -0.056 40.563 40.800 -0.301 0.000 0.966 45 D HN 0.381 nan 8.370 nan 0.000 0.456 46 F N 2.116 122.015 119.950 -0.086 0.000 2.069 46 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 46 F C 2.196 178.014 175.800 0.030 0.000 1.113 46 F CA 1.210 59.219 58.000 0.016 0.000 1.214 46 F CB -0.375 38.667 39.000 0.069 0.000 0.978 46 F HN -0.128 nan 8.300 nan 0.000 0.474 47 I N 0.577 121.067 120.570 -0.133 0.000 2.163 47 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 47 I C 2.445 178.436 176.117 -0.210 0.000 1.085 47 I CA 1.411 62.590 61.300 -0.201 0.000 1.347 47 I CB -1.596 36.383 38.000 -0.036 0.000 1.044 47 I HN 0.317 nan 8.210 nan 0.000 0.408 48 Q N 0.954 120.651 119.800 -0.171 0.000 2.096 48 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 48 Q C 2.187 178.057 176.000 -0.216 0.000 0.982 48 Q CA 2.023 57.727 55.803 -0.165 0.000 0.850 48 Q CB -0.275 28.374 28.738 -0.148 0.000 0.901 48 Q HN 0.698 nan 8.270 nan 0.000 0.422 49 K N -1.245 118.957 120.400 -0.330 0.000 2.243 49 K HA -0.060 4.259 4.320 -0.001 0.000 0.201 49 K C 1.401 177.674 176.600 -0.545 0.000 1.051 49 K CA 1.218 57.238 56.287 -0.445 0.000 0.970 49 K CB 0.000 32.194 32.500 -0.511 0.000 0.755 49 K HN 0.167 nan 8.250 nan 0.000 0.465 50 H N -0.300 118.600 119.070 -0.283 0.000 2.750 50 H HA 0.170 4.725 4.556 -0.002 0.000 0.263 50 H C -0.024 175.170 175.328 -0.223 0.000 0.964 50 H CA -0.479 55.395 56.048 -0.289 0.000 1.205 50 H CB 0.213 29.684 29.762 -0.485 0.000 1.454 50 H HN 0.095 nan 8.280 nan 0.000 0.503 51 L N 2.510 123.661 121.223 -0.119 0.000 2.499 51 L HA 0.014 4.353 4.340 -0.001 0.000 0.273 51 L C 0.152 176.987 176.870 -0.058 0.000 1.195 51 L CA 0.536 55.325 54.840 -0.085 0.000 0.882 51 L CB -0.288 41.719 42.059 -0.086 0.000 1.133 51 L HN 0.322 nan 8.230 nan 0.000 0.483 52 N N 2.241 120.917 118.700 -0.040 0.000 2.738 52 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 52 N C -1.004 174.491 175.510 -0.025 0.000 1.047 52 N CA 0.627 53.659 53.050 -0.029 0.000 0.707 52 N CB -0.577 37.893 38.487 -0.029 0.000 0.937 52 N HN 0.555 nan 8.380 nan 0.000 0.545 53 K N 0.000 120.389 120.400 -0.019 0.000 0.000 53 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 53 K CA 0.000 56.281 56.287 -0.010 0.000 0.000 53 K CB 0.000 32.498 32.500 -0.004 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000