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 1fdm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEGDDPAKAA FDSLQASATE YIGYAWAMVV VIVGATIGIK LFKKFTSKAS 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 A HA 0.000 4.307 4.320 -0.022 0.000 0.244 1 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 E N 0.377 120.556 120.200 -0.036 0.000 2.281 2 E HA 0.116 4.445 4.350 -0.034 0.000 0.266 2 E C 0.308 176.876 176.600 -0.054 0.000 0.893 2 E CA 0.216 56.590 56.400 -0.043 0.000 0.798 2 E CB 2.395 32.064 29.700 -0.051 0.000 1.245 2 E HN -0.192 8.144 8.360 -0.040 0.000 0.410 3 G N 2.896 111.669 108.800 -0.045 0.000 2.450 3 G HA2 -0.278 3.655 3.960 -0.044 0.000 0.220 3 G HA3 -0.278 3.660 3.960 -0.036 0.000 0.220 3 G C 0.042 174.902 174.900 -0.068 0.000 1.130 3 G CA 0.929 46.001 45.100 -0.047 0.000 0.760 3 G HN 0.309 8.577 8.290 -0.036 0.000 0.557 4 D N 1.744 122.098 120.400 -0.077 0.000 2.558 4 D HA 0.114 4.690 4.640 -0.106 0.000 0.221 4 D C -1.351 174.828 176.300 -0.202 0.000 1.143 4 D CA -1.211 52.722 54.000 -0.112 0.000 1.010 4 D CB -0.783 39.973 40.800 -0.074 0.000 1.068 4 D HN -0.348 7.966 8.370 -0.062 0.019 0.511 5 D N 0.202 120.456 120.400 -0.244 0.000 10.981 5 D HA -0.240 4.229 4.640 -0.284 0.000 0.357 5 D C -1.429 174.747 176.300 -0.208 0.000 3.119 5 D CA 0.916 54.715 54.000 -0.335 0.000 2.642 5 D CB -1.100 39.261 40.800 -0.732 0.000 1.160 5 D HN -0.514 7.707 8.370 -0.187 0.037 0.934 6 P HA -0.039 4.334 4.420 -0.077 0.000 0.231 6 P C -0.857 176.396 177.300 -0.079 0.000 1.168 6 P CA 1.103 64.147 63.100 -0.093 0.000 0.779 6 P CB 0.546 32.207 31.700 -0.064 0.000 0.844 7 A N -1.886 120.871 122.820 -0.106 0.000 3.308 7 A HA 0.346 4.650 4.320 -0.027 0.000 0.275 7 A C -0.153 177.402 177.584 -0.047 0.000 0.950 7 A CA -1.245 50.765 52.037 -0.045 0.000 0.987 7 A CB 0.185 19.187 19.000 0.005 0.000 1.146 7 A HN -0.181 7.821 8.150 -0.177 0.041 0.488 8 K N 2.056 122.398 120.400 -0.096 0.000 2.293 8 K HA -0.347 3.885 4.320 -0.148 0.000 0.204 8 K C 0.809 177.466 176.600 0.094 0.000 1.045 8 K CA 2.617 58.876 56.287 -0.048 0.000 0.933 8 K CB -0.785 31.689 32.500 -0.044 0.000 0.736 8 K HN 0.467 8.653 8.250 -0.108 0.000 0.463 9 A N -0.846 122.013 122.820 0.066 0.000 1.841 9 A HA -0.225 4.143 4.320 0.080 0.000 0.216 9 A C 2.065 179.724 177.584 0.125 0.000 1.199 9 A CA 2.777 54.864 52.037 0.083 0.000 0.621 9 A CB -1.129 17.903 19.000 0.054 0.000 0.835 9 A HN 0.192 8.311 8.150 0.030 0.049 0.445 10 A N -0.844 122.055 122.820 0.132 0.000 1.940 10 A HA -0.268 4.118 4.320 0.110 0.000 0.219 10 A C 2.253 179.975 177.584 0.231 0.000 1.176 10 A CA 2.604 54.732 52.037 0.152 0.000 0.631 10 A CB -0.877 18.209 19.000 0.145 0.000 0.814 10 A HN -0.403 7.810 8.150 0.105 0.000 0.446 11 F N -2.295 117.677 119.950 0.037 0.000 2.087 11 F HA -0.396 4.161 4.527 0.051 0.000 0.299 11 F C 2.034 177.872 175.800 0.063 0.000 1.100 11 F CA 3.162 61.190 58.000 0.048 0.000 1.226 11 F CB -0.411 38.613 39.000 0.040 0.000 0.983 11 F HN -0.405 8.068 8.300 0.410 0.072 0.479 12 D N -1.716 118.818 120.400 0.223 0.000 2.183 12 D HA -0.189 4.528 4.640 0.129 0.000 0.203 12 D C 2.325 178.687 176.300 0.103 0.000 0.969 12 D CA 3.510 57.593 54.000 0.139 0.000 0.842 12 D CB -0.165 40.710 40.800 0.125 0.000 0.957 12 D HN -0.401 8.033 8.370 0.252 0.088 0.484 13 S N 0.094 115.852 115.700 0.097 0.000 2.303 13 S HA -0.091 4.420 4.470 0.069 0.000 0.207 13 S C 1.795 176.423 174.600 0.047 0.000 1.025 13 S CA 3.644 61.886 58.200 0.070 0.000 0.953 13 S CB 0.260 63.499 63.200 0.065 0.000 0.932 13 S HN -0.572 7.684 8.310 0.118 0.125 0.472 14 L N -2.044 119.202 121.223 0.039 0.000 2.103 14 L HA -0.264 4.076 4.340 0.000 0.000 0.215 14 L C 1.185 178.029 176.870 -0.042 0.000 1.080 14 L CA 2.721 57.561 54.840 -0.000 0.000 0.764 14 L CB -0.804 41.258 42.059 0.006 0.000 0.890 14 L HN -0.264 7.928 8.230 0.063 0.075 0.435 15 Q N -3.401 116.373 119.800 -0.044 0.000 2.096 15 Q HA -0.238 4.038 4.340 -0.106 0.000 0.197 15 Q C 1.453 177.479 176.000 0.043 0.000 0.964 15 Q CA 1.415 57.199 55.803 -0.032 0.000 0.838 15 Q CB 0.223 28.955 28.738 -0.011 0.000 0.906 15 Q HN -0.617 7.623 8.270 -0.024 0.016 0.444 16 A N -0.411 122.457 122.820 0.080 0.000 1.844 16 A HA -0.248 4.184 4.320 0.186 0.000 0.214 16 A C 1.260 178.899 177.584 0.092 0.000 1.217 16 A CA 2.042 54.154 52.037 0.125 0.000 0.644 16 A CB -0.379 18.688 19.000 0.112 0.000 0.850 16 A HN -0.404 7.595 8.150 0.069 0.193 0.456 17 S N -1.780 113.956 115.700 0.060 0.000 3.072 17 S HA -0.102 4.408 4.470 0.068 0.000 0.306 17 S C -1.475 173.117 174.600 -0.013 0.000 1.207 17 S CA 0.894 59.118 58.200 0.040 0.000 1.008 17 S CB -0.678 62.543 63.200 0.035 0.000 1.390 17 S HN -0.530 7.815 8.310 0.057 0.000 0.523 18 A N 6.077 128.861 122.820 -0.060 0.000 1.936 18 A HA 0.223 4.489 4.320 -0.091 0.000 0.197 18 A C -1.306 176.200 177.584 -0.130 0.000 2.189 18 A CA 0.867 52.828 52.037 -0.126 0.000 1.491 18 A CB 1.020 19.872 19.000 -0.246 0.000 1.021 18 A HN -0.160 7.960 8.150 -0.050 0.000 0.537 19 T N -2.893 111.538 114.554 -0.204 0.000 3.978 19 T HA -0.096 4.192 4.350 -0.103 0.000 0.312 19 T C 0.205 174.778 174.700 -0.211 0.000 0.873 19 T CA 0.387 62.393 62.100 -0.157 0.000 1.238 19 T CB -0.173 68.622 68.868 -0.121 0.000 0.981 19 T HN -0.186 7.862 8.240 -0.319 0.000 0.468 20 E N 2.700 122.718 120.200 -0.302 0.000 1.928 20 E HA -0.188 4.070 4.350 -0.153 0.000 0.215 20 E C 0.806 177.254 176.600 -0.254 0.000 0.926 20 E CA 1.551 57.788 56.400 -0.271 0.000 0.951 20 E CB -0.936 28.571 29.700 -0.322 0.000 0.826 20 E HN 0.010 8.169 8.360 -0.335 0.000 0.587 21 Y N -5.346 114.898 120.300 -0.093 0.000 2.578 21 Y HA -0.076 4.379 4.550 -0.158 0.000 0.297 21 Y C -0.764 175.073 175.900 -0.105 0.000 1.176 21 Y CA -0.866 57.164 58.100 -0.117 0.000 1.315 21 Y CB -0.687 37.716 38.460 -0.095 0.000 1.031 21 Y HN -0.300 7.460 8.280 -0.867 0.000 0.524 22 I N -1.834 118.512 120.570 -0.374 0.000 6.272 22 I HA -0.583 3.594 4.170 -0.218 -0.138 0.126 22 I C -0.173 175.998 176.117 0.090 0.000 1.619 22 I CA 0.648 61.855 61.300 -0.156 0.000 2.452 22 I CB -0.497 37.468 38.000 -0.058 0.000 3.064 22 I HN -0.282 7.486 8.210 -0.603 0.081 0.279 23 G N 2.313 111.252 108.800 0.232 0.000 2.987 23 G HA2 -0.308 4.026 3.960 0.623 0.000 0.363 23 G HA3 -0.308 3.900 3.960 0.304 -0.065 0.363 23 G C -0.792 174.423 174.900 0.526 0.000 1.224 23 G CA 1.924 47.297 45.100 0.455 0.000 1.042 23 G HN 0.082 8.292 8.290 -0.139 -0.003 0.644 24 Y N -0.234 120.212 120.300 0.242 0.000 3.567 24 Y HA -0.062 4.698 4.550 0.350 0.000 0.197 24 Y C -1.787 174.441 175.900 0.546 0.000 0.642 24 Y CA -0.433 57.907 58.100 0.400 0.000 1.147 24 Y CB 0.047 38.679 38.460 0.286 0.000 1.246 24 Y HN -0.358 8.168 8.280 0.394 -0.010 0.668 25 A N -1.514 121.572 122.820 0.444 0.000 2.167 25 A HA 0.275 4.718 4.320 0.108 -0.058 0.208 25 A C 1.150 178.811 177.584 0.130 0.000 1.198 25 A CA 0.205 52.363 52.037 0.202 0.000 0.863 25 A CB 0.977 20.058 19.000 0.136 0.000 0.904 25 A HN -0.429 7.974 8.150 0.422 0.000 0.484 26 W N -0.462 120.780 121.300 -0.097 0.000 2.279 26 W HA -0.497 4.120 4.660 -0.071 0.000 0.298 26 W C -0.749 175.698 176.519 -0.120 0.000 1.228 26 W CA 3.424 60.709 57.345 -0.100 0.000 1.230 26 W CB -0.835 28.564 29.460 -0.101 0.000 1.138 26 W HN -0.518 8.027 8.180 0.609 0.000 0.532 27 A N -2.331 119.596 122.820 -1.488 0.000 1.876 27 A HA 0.006 3.744 4.320 -0.969 0.000 0.193 27 A C 1.214 178.276 177.584 -0.871 0.000 1.883 27 A CA -0.028 51.101 52.037 -1.515 0.000 1.052 27 A CB 0.014 17.588 19.000 -2.376 0.000 1.049 27 A HN -0.404 6.961 8.150 -1.235 0.044 0.615 28 M N -0.454 118.605 119.600 -0.902 0.000 2.252 28 M HA -0.318 3.967 4.480 -0.326 0.000 0.257 28 M C 1.950 178.119 176.300 -0.219 0.000 1.077 28 M CA 3.188 58.261 55.300 -0.377 0.000 1.066 28 M CB -0.974 31.530 32.600 -0.160 0.000 1.380 28 M HN -0.090 7.303 8.290 -1.494 0.000 0.412 29 V N 0.172 119.964 119.914 -0.205 0.000 2.287 29 V HA -0.370 3.720 4.120 -0.050 0.000 0.248 29 V C 2.041 178.063 176.094 -0.120 0.000 1.053 29 V CA 4.203 66.442 62.300 -0.102 0.000 1.027 29 V CB -0.423 31.362 31.823 -0.062 0.000 0.646 29 V HN -0.320 7.555 8.190 -0.278 0.148 0.447 30 V N -1.252 118.561 119.914 -0.169 0.000 2.719 30 V HA -0.300 3.755 4.120 -0.109 0.000 0.252 30 V C 2.750 178.758 176.094 -0.144 0.000 1.065 30 V CA 2.427 64.641 62.300 -0.143 0.000 1.086 30 V CB -0.939 30.790 31.823 -0.157 0.000 0.700 30 V HN -0.301 7.751 8.190 -0.229 0.000 0.467 31 V N 1.135 120.944 119.914 -0.175 0.000 2.216 31 V HA -0.436 3.601 4.120 -0.137 0.000 0.243 31 V C 1.826 177.858 176.094 -0.104 0.000 1.044 31 V CA 3.711 65.924 62.300 -0.145 0.000 0.995 31 V CB -0.631 31.091 31.823 -0.167 0.000 0.633 31 V HN -0.439 7.496 8.190 -0.224 0.121 0.446 32 I N -0.767 119.751 120.570 -0.086 0.000 2.113 32 I HA -0.452 3.686 4.170 -0.054 0.000 0.238 32 I C 1.627 177.706 176.117 -0.062 0.000 1.070 32 I CA 4.031 65.296 61.300 -0.058 0.000 1.332 32 I CB 0.086 38.066 38.000 -0.033 0.000 1.044 32 I HN -0.435 7.718 8.210 -0.095 0.000 0.402 33 V N -0.916 118.961 119.914 -0.062 0.000 2.636 33 V HA -0.442 3.649 4.120 -0.048 0.000 0.258 33 V C 2.268 178.313 176.094 -0.082 0.000 1.092 33 V CA 3.189 65.453 62.300 -0.060 0.000 1.110 33 V CB -1.553 30.237 31.823 -0.055 0.000 0.685 33 V HN -0.363 7.790 8.190 -0.063 0.000 0.481 34 G N -1.481 107.262 108.800 -0.095 0.000 2.404 34 G HA2 -0.271 3.614 3.960 -0.125 0.000 0.215 34 G HA3 -0.271 3.708 3.960 -0.114 -0.087 0.215 34 G C 0.077 174.899 174.900 -0.129 0.000 1.174 34 G CA 1.928 46.959 45.100 -0.116 0.000 0.780 34 G HN -0.560 7.502 8.290 -0.093 0.171 0.537 35 A N 1.762 124.522 122.820 -0.101 0.000 1.855 35 A HA -0.120 4.134 4.320 -0.110 0.000 0.215 35 A C 2.214 179.746 177.584 -0.086 0.000 1.191 35 A CA 2.925 54.906 52.037 -0.092 0.000 0.613 35 A CB -0.711 18.251 19.000 -0.062 0.000 0.829 35 A HN -0.120 7.895 8.150 -0.088 0.083 0.442 36 T N 1.233 115.748 114.554 -0.065 0.000 2.569 36 T HA -0.396 3.931 4.350 -0.038 0.000 0.263 36 T C 1.976 176.638 174.700 -0.062 0.000 1.074 36 T CA 4.448 66.519 62.100 -0.048 0.000 1.176 36 T CB -0.553 68.296 68.868 -0.032 0.000 0.863 36 T HN 0.219 8.313 8.240 -0.060 0.110 0.410 37 I N -0.693 119.834 120.570 -0.072 0.000 2.700 37 I HA -0.246 3.896 4.170 -0.047 0.000 0.261 37 I C 2.191 178.215 176.117 -0.154 0.000 1.219 37 I CA 1.495 62.747 61.300 -0.079 0.000 1.463 37 I CB -1.667 36.289 38.000 -0.072 0.000 1.092 37 I HN -0.327 7.748 8.210 -0.068 0.094 0.452 38 G N 1.203 109.876 108.800 -0.210 0.000 2.607 38 G HA2 -0.202 3.391 3.960 -0.612 0.000 0.215 38 G HA3 -0.202 3.640 3.960 -0.369 -0.103 0.215 38 G C 0.530 175.215 174.900 -0.359 0.000 1.275 38 G CA 1.760 46.612 45.100 -0.414 0.000 0.842 38 G HN -0.468 7.543 8.290 -0.159 0.183 0.555 39 I N 1.450 121.921 120.570 -0.166 0.000 2.850 39 I HA -0.369 3.834 4.170 0.055 0.000 0.266 39 I C 1.174 177.305 176.117 0.022 0.000 1.257 39 I CA 2.115 63.403 61.300 -0.021 0.000 1.465 39 I CB 0.106 38.101 38.000 -0.009 0.000 1.091 39 I HN -0.269 7.853 8.210 -0.147 0.000 0.467 40 K N 0.697 121.087 120.400 -0.017 0.000 1.979 40 K HA -0.242 4.093 4.320 0.026 0.000 0.213 40 K C 1.530 178.178 176.600 0.080 0.000 1.036 40 K CA 2.758 59.058 56.287 0.022 0.000 0.954 40 K CB -0.495 32.006 32.500 0.001 0.000 0.743 40 K HN -0.310 7.830 8.250 -0.071 0.067 0.443 41 L N -1.160 120.109 121.223 0.076 0.000 2.129 41 L HA -0.409 4.020 4.340 0.149 0.000 0.212 41 L C 2.129 179.202 176.870 0.337 0.000 1.087 41 L CA 2.979 57.920 54.840 0.168 0.000 0.757 41 L CB -0.060 42.084 42.059 0.141 0.000 0.896 41 L HN -0.735 7.502 8.230 0.012 0.000 0.434 42 F N -3.424 116.535 119.950 0.016 0.000 2.037 42 F HA -0.301 4.237 4.527 0.018 0.000 0.291 42 F C 1.926 177.729 175.800 0.006 0.000 1.137 42 F CA 1.670 59.676 58.000 0.012 0.000 1.178 42 F CB -0.345 38.655 39.000 0.001 0.000 0.995 42 F HN -0.328 8.107 8.300 0.271 0.027 0.472 43 K N -2.900 117.628 120.400 0.212 0.000 2.522 43 K HA -0.103 4.238 4.320 0.036 0.000 0.194 43 K C 1.439 178.040 176.600 0.002 0.000 1.026 43 K CA 0.057 56.382 56.287 0.065 0.000 1.119 43 K CB -0.682 31.842 32.500 0.040 0.000 0.856 43 K HN -0.354 7.934 8.250 0.246 0.110 0.513 44 K N -0.732 119.707 120.400 0.065 0.000 2.103 44 K HA -0.186 4.129 4.320 -0.008 0.000 0.204 44 K C 0.495 177.099 176.600 0.007 0.000 1.052 44 K CA 2.378 58.699 56.287 0.057 0.000 0.945 44 K CB 0.591 33.185 32.500 0.158 0.000 0.722 44 K HN -0.149 7.969 8.250 0.135 0.213 0.443 45 F N -4.276 115.695 119.950 0.036 0.000 2.541 45 F HA 0.106 4.641 4.527 0.014 0.000 0.325 45 F C -2.020 173.783 175.800 0.005 0.000 1.230 45 F CA 0.102 58.113 58.000 0.018 0.000 0.929 45 F CB 2.058 41.068 39.000 0.016 0.000 1.545 45 F HN -0.775 7.620 8.300 0.157 0.000 0.482 46 T N -1.751 112.872 114.554 0.116 0.000 5.658 46 T HA -0.409 3.934 4.350 -0.012 0.000 0.271 46 T C -0.456 174.262 174.700 0.030 0.000 2.170 46 T CA 2.288 64.415 62.100 0.045 0.000 3.657 46 T CB -1.516 67.387 68.868 0.059 0.000 0.929 46 T HN -0.133 8.148 8.240 0.069 0.000 1.134 47 S N -2.457 113.294 115.700 0.085 0.000 7.341 47 S HA -0.142 4.354 4.470 0.043 0.000 0.045 47 S C -1.874 172.802 174.600 0.126 0.000 1.523 47 S CA 1.124 59.367 58.200 0.072 0.000 0.959 47 S CB 0.048 63.270 63.200 0.035 0.000 0.929 47 S HN -0.175 8.169 8.310 0.141 0.051 0.540 48 K N -1.115 119.349 120.400 0.107 0.000 2.424 48 K HA 0.210 4.601 4.320 0.117 0.000 0.200 48 K C -0.503 176.154 176.600 0.094 0.000 1.279 48 K CA 0.433 56.778 56.287 0.096 0.000 0.918 48 K CB 1.808 34.337 32.500 0.047 0.000 1.287 48 K HN 0.069 8.370 8.250 0.084 0.000 0.502 49 A N -1.837 121.002 122.820 0.031 0.000 2.556 49 A HA 0.259 4.431 4.320 -0.246 0.000 0.208 49 A C -1.308 176.074 177.584 -0.338 0.000 1.156 49 A CA -0.281 51.614 52.037 -0.236 0.000 1.290 49 A CB 0.206 19.035 19.000 -0.285 0.000 1.169 49 A HN 0.137 8.309 8.150 0.036 0.000 0.468 50 S N 0.000 115.697 115.700 -0.005 0.000 0.000 50 S HA 0.000 4.434 4.470 -0.060 0.000 0.000 50 S CA 0.000 58.219 58.200 0.032 0.000 0.000 50 S CB 0.000 63.235 63.200 0.058 0.000 0.000 50 S HN 0.000 8.379 8.310 0.115 0.000 0.000