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 2a45_1_I DATA FIRST_RESID 6 DATA SEQUENCE DNCCILDERF GSYCPTTCGI ADFLSTYQTK VDKDLQSLED 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.312 176.300 0.020 0.000 2.045 6 D CA 0.000 54.007 54.000 0.011 0.000 0.868 6 D CB 0.000 40.805 40.800 0.008 0.000 0.688 7 N N 2.071 120.784 118.700 0.022 0.000 2.260 7 N HA 0.473 5.212 4.740 -0.001 0.000 0.293 7 N C -0.538 174.987 175.510 0.025 0.000 1.058 7 N CA -0.524 52.545 53.050 0.032 0.000 0.824 7 N CB 1.908 40.418 38.487 0.039 0.000 1.551 7 N HN 0.695 nan 8.380 nan 0.000 0.475 8 C N -1.394 117.922 119.300 0.026 0.000 4.921 8 C HA 0.281 4.740 4.460 -0.001 0.000 0.477 8 C C 1.346 176.341 174.990 0.009 0.000 1.492 8 C CA -0.106 58.920 59.018 0.013 0.000 2.292 8 C CB -0.499 27.246 27.740 0.009 0.000 3.214 8 C HN 0.689 nan 8.230 nan 0.000 0.562 9 C N 2.387 121.702 119.300 0.024 0.000 2.693 9 C HA 0.519 4.978 4.460 -0.001 0.000 0.286 9 C C 0.718 175.707 174.990 -0.003 0.000 1.277 9 C CA -0.343 58.684 59.018 0.016 0.000 1.705 9 C CB -2.295 25.476 27.740 0.052 0.000 1.879 9 C HN 0.619 nan 8.230 nan 0.000 0.607 10 I N 1.290 121.870 120.570 0.016 0.000 2.996 10 I HA -0.131 4.038 4.170 -0.001 0.000 0.311 10 I C 0.813 176.824 176.117 -0.176 0.000 1.219 10 I CA 1.525 62.833 61.300 0.013 0.000 1.452 10 I CB 0.233 38.249 38.000 0.026 0.000 1.319 10 I HN 0.214 nan 8.210 nan 0.000 0.564 11 L N 4.166 125.162 121.223 -0.378 0.000 3.664 11 L HA 0.360 4.699 4.340 -0.001 0.000 0.341 11 L C -0.218 176.444 176.870 -0.347 0.000 1.247 11 L CA 0.065 54.515 54.840 -0.650 0.000 1.133 11 L CB 0.425 41.646 42.059 -1.397 0.000 1.498 11 L HN 0.732 nan 8.230 nan 0.000 0.628 12 D N 0.698 121.103 120.400 0.008 0.000 2.732 12 D HA -0.056 4.583 4.640 -0.001 0.000 0.203 12 D C 0.648 177.113 176.300 0.275 0.000 1.342 12 D CA 0.082 54.195 54.000 0.188 0.000 1.190 12 D CB 0.736 41.722 40.800 0.309 0.000 1.406 12 D HN -0.125 nan 8.370 nan 0.000 0.597 13 E N 1.503 121.796 120.200 0.156 0.000 2.233 13 E HA -0.249 4.100 4.350 -0.001 0.000 0.210 13 E C 1.632 178.311 176.600 0.131 0.000 1.046 13 E CA 1.256 57.731 56.400 0.125 0.000 0.844 13 E CB 0.136 29.878 29.700 0.070 0.000 0.741 13 E HN 0.598 nan 8.360 nan 0.000 0.465 14 R N -1.051 119.555 120.500 0.177 0.000 2.105 14 R HA -0.140 4.200 4.340 -0.001 0.000 0.239 14 R C 1.950 178.190 176.300 -0.100 0.000 1.135 14 R CA 1.250 57.384 56.100 0.058 0.000 0.967 14 R CB -0.316 30.067 30.300 0.138 0.000 0.861 14 R HN 0.191 nan 8.270 nan 0.000 0.442 15 F N -0.084 119.914 119.950 0.080 0.000 2.695 15 F HA 0.288 4.818 4.527 0.004 0.000 0.303 15 F C 1.532 177.384 175.800 0.087 0.000 1.091 15 F CA 0.266 58.296 58.000 0.051 0.000 1.300 15 F CB 0.064 39.065 39.000 0.001 0.000 1.071 15 F HN 0.153 nan 8.300 nan 0.000 0.578 16 G N 0.351 109.310 108.800 0.264 0.000 2.633 16 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.263 16 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.263 16 G C 0.222 175.320 174.900 0.331 0.000 1.310 16 G CA -0.198 45.029 45.100 0.212 0.000 0.914 16 G HN 0.333 nan 8.290 nan 0.000 0.569 17 S N -0.980 114.856 115.700 0.227 0.000 2.558 17 S HA 0.380 4.849 4.470 -0.001 0.000 0.287 17 S C -0.358 174.470 174.600 0.381 0.000 1.321 17 S CA 0.135 58.487 58.200 0.254 0.000 1.048 17 S CB -0.110 63.166 63.200 0.127 0.000 0.844 17 S HN 0.600 nan 8.310 nan 0.000 0.512 18 Y N 1.744 122.058 120.300 0.022 0.000 2.377 18 Y HA 0.510 5.059 4.550 -0.001 0.000 0.339 18 Y C 0.787 176.689 175.900 0.002 0.000 1.011 18 Y CA -1.265 56.844 58.100 0.015 0.000 1.093 18 Y CB 0.960 39.423 38.460 0.006 0.000 1.201 18 Y HN 0.632 nan 8.280 nan 0.000 0.455 19 C N 2.627 121.987 119.300 0.100 0.000 2.871 19 C HA 0.677 5.137 4.460 -0.001 0.000 0.351 19 C C -1.366 173.642 174.990 0.029 0.000 1.338 19 C CA -1.031 58.014 59.018 0.046 0.000 1.686 19 C CB 1.164 28.910 27.740 0.010 0.000 2.135 19 C HN 0.729 nan 8.230 nan 0.000 0.476 20 P HA 0.421 nan 4.420 nan 0.000 0.323 20 P C -0.784 176.509 177.300 -0.011 0.000 1.319 20 P CA -0.039 63.057 63.100 -0.007 0.000 0.741 20 P CB 0.154 31.831 31.700 -0.038 0.000 1.545 21 T N -4.467 110.080 114.554 -0.012 0.000 2.893 21 T HA 0.314 4.663 4.350 -0.001 0.000 0.293 21 T C 0.903 175.597 174.700 -0.010 0.000 1.027 21 T CA -0.321 61.773 62.100 -0.010 0.000 0.988 21 T CB 0.829 69.696 68.868 -0.002 0.000 1.043 21 T HN 0.324 nan 8.240 nan 0.000 0.461 22 T N 0.965 115.512 114.554 -0.012 0.000 2.760 22 T HA -0.184 4.166 4.350 -0.001 0.000 0.269 22 T C 2.061 176.763 174.700 0.003 0.000 1.047 22 T CA 1.650 63.745 62.100 -0.009 0.000 1.139 22 T CB -1.125 67.738 68.868 -0.008 0.000 0.855 22 T HN 0.783 nan 8.240 nan 0.000 0.471 23 C N 1.696 121.001 119.300 0.008 0.000 2.455 23 C HA 0.116 4.575 4.460 -0.001 0.000 0.281 23 C C 3.303 178.314 174.990 0.035 0.000 1.237 23 C CA 0.490 59.520 59.018 0.020 0.000 1.726 23 C CB -1.633 26.117 27.740 0.017 0.000 2.068 23 C HN 0.710 nan 8.230 nan 0.000 0.466 24 G N 0.896 109.716 108.800 0.034 0.000 2.517 24 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.222 24 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.222 24 G C 1.302 176.249 174.900 0.078 0.000 1.109 24 G CA 1.059 46.194 45.100 0.057 0.000 0.746 24 G HN 0.454 nan 8.290 nan 0.000 0.576 25 I N 1.565 122.155 120.570 0.034 0.000 2.141 25 I HA -0.052 4.117 4.170 -0.001 0.000 0.236 25 I C 3.309 179.483 176.117 0.095 0.000 1.071 25 I CA 1.155 62.468 61.300 0.022 0.000 1.345 25 I CB -1.629 36.352 38.000 -0.032 0.000 1.066 25 I HN 0.257 nan 8.210 nan 0.000 0.406 26 A N 1.236 124.094 122.820 0.063 0.000 1.896 26 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 26 A C 2.026 179.670 177.584 0.100 0.000 1.206 26 A CA 2.503 54.580 52.037 0.066 0.000 0.647 26 A CB -0.933 18.093 19.000 0.042 0.000 0.828 26 A HN 0.448 nan 8.150 nan 0.000 0.455 27 D N -1.357 119.107 120.400 0.105 0.000 2.104 27 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 27 D C 1.678 178.070 176.300 0.152 0.000 0.994 27 D CA 1.462 55.525 54.000 0.105 0.000 0.830 27 D CB -0.522 40.332 40.800 0.091 0.000 0.959 27 D HN 0.521 nan 8.370 nan 0.000 0.452 28 F N 0.691 120.665 119.950 0.041 0.000 2.202 28 F HA -0.208 4.316 4.527 -0.005 0.000 0.301 28 F C 2.062 177.924 175.800 0.103 0.000 1.082 28 F CA 0.711 58.752 58.000 0.069 0.000 1.313 28 F CB 0.096 39.126 39.000 0.049 0.000 1.024 28 F HN -0.091 nan 8.300 nan 0.000 0.495 29 L N -0.629 120.766 121.223 0.286 0.000 2.034 29 L HA -0.110 4.229 4.340 -0.001 0.000 0.203 29 L C 2.709 179.673 176.870 0.157 0.000 1.074 29 L CA 1.838 56.797 54.840 0.197 0.000 0.748 29 L CB -1.415 40.700 42.059 0.093 0.000 0.905 29 L HN 0.110 nan 8.230 nan 0.000 0.439 30 S N -1.330 114.433 115.700 0.104 0.000 2.400 30 S HA -0.267 4.203 4.470 -0.001 0.000 0.234 30 S C 1.834 176.462 174.600 0.046 0.000 1.049 30 S CA 2.216 60.456 58.200 0.066 0.000 1.039 30 S CB -0.339 62.891 63.200 0.050 0.000 0.856 30 S HN 0.762 nan 8.310 nan 0.000 0.465 31 T N -1.098 113.473 114.554 0.027 0.000 2.781 31 T HA 0.004 4.354 4.350 -0.001 0.000 0.252 31 T C 1.440 176.124 174.700 -0.026 0.000 1.039 31 T CA 1.044 63.122 62.100 -0.037 0.000 1.147 31 T CB -0.988 67.810 68.868 -0.117 0.000 0.865 31 T HN 0.471 nan 8.240 nan 0.000 0.423 32 Y N 2.209 122.409 120.300 -0.167 0.000 1.885 32 Y HA -0.361 4.188 4.550 -0.002 0.000 0.233 32 Y C 3.006 178.876 175.900 -0.050 0.000 1.104 32 Y CA 2.464 60.489 58.100 -0.125 0.000 1.045 32 Y CB -0.521 37.933 38.460 -0.011 0.000 0.906 32 Y HN 0.115 nan 8.280 nan 0.000 0.508 33 Q N -0.207 119.826 119.800 0.388 0.000 2.065 33 Q HA -0.298 4.041 4.340 -0.001 0.000 0.213 33 Q C 2.124 178.174 176.000 0.084 0.000 1.012 33 Q CA 3.157 59.105 55.803 0.242 0.000 0.876 33 Q CB -0.896 27.947 28.738 0.174 0.000 0.954 33 Q HN 0.669 nan 8.270 nan 0.000 0.413 34 T N 0.824 115.407 114.554 0.048 0.000 2.607 34 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 34 T C 2.154 176.841 174.700 -0.021 0.000 1.049 34 T CA 3.137 65.243 62.100 0.011 0.000 1.162 34 T CB -0.502 68.369 68.868 0.005 0.000 0.863 34 T HN 0.622 nan 8.240 nan 0.000 0.424 35 K N 1.152 121.520 120.400 -0.053 0.000 2.113 35 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 35 K C 2.406 178.954 176.600 -0.086 0.000 1.047 35 K CA 1.798 58.036 56.287 -0.081 0.000 0.928 35 K CB -1.570 30.854 32.500 -0.125 0.000 0.716 35 K HN 0.363 nan 8.250 nan 0.000 0.446 36 V N 1.768 121.623 119.914 -0.098 0.000 2.214 36 V HA -0.318 3.801 4.120 -0.001 0.000 0.244 36 V C 2.450 178.523 176.094 -0.035 0.000 1.045 36 V CA 2.352 64.603 62.300 -0.083 0.000 0.993 36 V CB -0.771 31.026 31.823 -0.044 0.000 0.633 36 V HN 0.763 nan 8.190 nan 0.000 0.449 37 D N 0.003 120.398 120.400 -0.008 0.000 2.191 37 D HA -0.293 4.346 4.640 -0.001 0.000 0.195 37 D C 1.987 178.281 176.300 -0.011 0.000 1.003 37 D CA 2.103 56.102 54.000 -0.001 0.000 0.867 37 D CB -0.220 40.586 40.800 0.009 0.000 0.926 37 D HN 0.466 nan 8.370 nan 0.000 0.450 38 K N 0.452 120.840 120.400 -0.020 0.000 2.001 38 K HA -0.261 4.058 4.320 -0.001 0.000 0.223 38 K C 1.571 178.158 176.600 -0.022 0.000 1.055 38 K CA 2.631 58.904 56.287 -0.022 0.000 0.965 38 K CB -0.552 31.929 32.500 -0.032 0.000 0.730 38 K HN 0.230 nan 8.250 nan 0.000 0.449 39 D N 0.727 121.110 120.400 -0.030 0.000 2.123 39 D HA -0.180 4.459 4.640 -0.001 0.000 0.196 39 D C 1.903 178.192 176.300 -0.018 0.000 0.992 39 D CA 1.891 55.875 54.000 -0.027 0.000 0.833 39 D CB -0.264 40.514 40.800 -0.037 0.000 0.954 39 D HN 0.272 nan 8.370 nan 0.000 0.455 40 L N 0.218 121.432 121.223 -0.016 0.000 1.921 40 L HA -0.210 4.129 4.340 -0.001 0.000 0.219 40 L C 2.560 179.427 176.870 -0.005 0.000 1.081 40 L CA 1.242 56.077 54.840 -0.008 0.000 0.771 40 L CB -0.946 41.112 42.059 -0.002 0.000 0.888 40 L HN -0.007 nan 8.230 nan 0.000 0.433 41 Q N 0.046 119.843 119.800 -0.004 0.000 2.133 41 Q HA -0.262 4.077 4.340 -0.001 0.000 0.208 41 Q C 2.477 178.474 176.000 -0.005 0.000 0.991 41 Q CA 2.207 58.008 55.803 -0.003 0.000 0.867 41 Q CB -0.525 28.212 28.738 -0.002 0.000 0.911 41 Q HN 0.495 nan 8.270 nan 0.000 0.417 42 S N -0.164 115.531 115.700 -0.008 0.000 2.400 42 S HA -0.076 4.393 4.470 -0.001 0.000 0.232 42 S C 1.905 176.500 174.600 -0.008 0.000 1.025 42 S CA 0.753 58.948 58.200 -0.009 0.000 0.993 42 S CB 0.014 63.206 63.200 -0.012 0.000 0.808 42 S HN 0.315 nan 8.310 nan 0.000 0.478 43 L N 0.476 121.694 121.223 -0.008 0.000 2.202 43 L HA 0.094 4.434 4.340 -0.001 0.000 0.205 43 L C 2.426 179.294 176.870 -0.004 0.000 1.083 43 L CA 0.820 55.657 54.840 -0.006 0.000 0.790 43 L CB -0.693 41.362 42.059 -0.007 0.000 0.942 43 L HN 0.321 nan 8.230 nan 0.000 0.452 44 E N 0.503 120.701 120.200 -0.003 0.000 2.208 44 E HA -0.197 4.152 4.350 -0.001 0.000 0.202 44 E C 0.196 176.795 176.600 -0.001 0.000 1.014 44 E CA 0.933 57.333 56.400 -0.001 0.000 0.819 44 E CB -0.170 29.530 29.700 0.000 0.000 0.735 44 E HN 0.528 nan 8.360 nan 0.000 0.469 45 D N 0.000 120.399 120.400 -0.002 0.000 6.856 45 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 45 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 45 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 45 D HN 0.000 nan 8.370 nan 0.000 0.683