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 1fhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVE 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 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.363 55.300 0.104 0.000 0.988 1 M CB 0.000 32.664 32.600 0.106 0.000 1.302 2 K N 2.315 122.813 120.400 0.164 0.000 2.087 2 K HA 0.590 4.913 4.320 0.004 0.000 0.255 2 K C -0.360 176.350 176.600 0.183 0.000 0.988 2 K CA -0.544 55.806 56.287 0.104 0.000 0.915 2 K CB 1.251 33.748 32.500 -0.005 0.000 1.043 2 K HN 0.570 nan 8.250 nan 0.000 0.457 3 K N 1.121 121.552 120.400 0.052 0.000 2.126 3 K HA 0.278 4.600 4.320 0.004 0.000 0.257 3 K C -0.663 175.961 176.600 0.040 0.000 1.007 3 K CA -0.318 56.024 56.287 0.092 0.000 0.928 3 K CB 0.406 32.897 32.500 -0.016 0.000 1.013 3 K HN 0.330 nan 8.250 nan 0.000 0.473 4 Y N -0.316 120.013 120.300 0.049 0.000 2.477 4 Y HA 0.252 4.804 4.550 0.003 0.000 0.347 4 Y C -0.198 175.760 175.900 0.098 0.000 0.981 4 Y CA -0.717 57.358 58.100 -0.043 0.000 1.033 4 Y CB 2.426 40.572 38.460 -0.523 0.000 1.245 4 Y HN 0.470 nan 8.280 nan 0.000 0.455 5 T N 1.165 115.783 114.554 0.107 0.000 2.855 5 T HA 0.231 4.584 4.350 0.004 0.000 0.281 5 T C -0.760 173.733 174.700 -0.346 0.000 1.007 5 T CA -0.583 61.517 62.100 -0.001 0.000 1.009 5 T CB 1.227 70.053 68.868 -0.070 0.000 0.983 5 T HN 0.792 nan 8.240 nan 0.000 0.455 6 C N 4.166 123.039 119.300 -0.712 0.000 2.627 6 C HA 0.273 4.735 4.460 0.004 0.000 0.404 6 C C 2.113 176.847 174.990 -0.426 0.000 1.340 6 C CA 0.150 58.472 59.018 -1.160 0.000 1.758 6 C CB -1.341 25.913 27.740 -0.810 0.000 2.501 6 C HN 1.067 nan 8.230 nan 0.000 0.588 7 T N 2.463 116.833 114.554 -0.308 0.000 3.148 7 T HA -0.014 4.338 4.350 0.004 0.000 0.253 7 T C 1.239 175.877 174.700 -0.103 0.000 1.134 7 T CA 0.772 62.786 62.100 -0.142 0.000 1.051 7 T CB -0.082 68.740 68.868 -0.077 0.000 0.959 7 T HN 0.572 nan 8.240 nan 0.000 0.525 8 V N 1.064 120.906 119.914 -0.120 0.000 2.599 8 V HA 0.030 4.153 4.120 0.004 0.000 0.245 8 V C 2.699 178.762 176.094 -0.052 0.000 1.046 8 V CA 1.188 63.448 62.300 -0.067 0.000 1.065 8 V CB 0.161 31.953 31.823 -0.052 0.000 0.703 8 V HN 0.925 nan 8.190 nan 0.000 0.464 9 C N -1.879 117.386 119.300 -0.058 0.000 3.580 9 C HA 0.678 5.141 4.460 0.004 0.000 0.337 9 C C 1.871 176.864 174.990 0.004 0.000 1.412 9 C CA 0.126 59.135 59.018 -0.016 0.000 1.797 9 C CB 0.350 28.093 27.740 0.005 0.000 2.470 9 C HN 0.788 nan 8.230 nan 0.000 0.691 10 G N 0.416 109.204 108.800 -0.020 0.000 2.199 10 G HA2 -0.312 3.650 3.960 0.004 0.000 0.254 10 G HA3 -0.312 3.650 3.960 0.004 0.000 0.254 10 G C -0.041 174.885 174.900 0.042 0.000 0.982 10 G CA 0.334 45.428 45.100 -0.009 0.000 0.632 10 G HN 1.184 nan 8.290 nan 0.000 0.529 11 Y N 2.151 122.444 120.300 -0.012 0.000 2.895 11 Y HA 0.334 4.886 4.550 0.004 0.000 0.334 11 Y C 0.400 176.388 175.900 0.146 0.000 1.261 11 Y CA -0.038 58.113 58.100 0.084 0.000 1.560 11 Y CB 0.272 38.820 38.460 0.147 0.000 1.253 11 Y HN 0.146 nan 8.280 nan 0.000 0.582 12 I N 8.581 128.767 120.570 -0.640 0.000 2.339 12 I HA 0.068 4.240 4.170 0.004 0.000 0.290 12 I C -0.761 175.031 176.117 -0.541 0.000 0.994 12 I CA -0.861 60.215 61.300 -0.373 0.000 1.191 12 I CB 0.684 38.556 38.000 -0.213 0.000 1.343 12 I HN 0.660 nan 8.210 nan 0.000 0.458 13 Y N 7.564 127.837 120.300 -0.045 0.000 2.365 13 Y HA 0.298 4.851 4.550 0.004 0.000 0.340 13 Y C 0.069 176.026 175.900 0.096 0.000 1.016 13 Y CA -0.181 58.018 58.100 0.166 0.000 1.196 13 Y CB 0.564 39.301 38.460 0.462 0.000 1.167 13 Y HN 0.565 nan 8.280 nan 0.000 0.509 14 N N 8.744 127.051 118.700 -0.656 0.000 2.424 14 N HA 0.319 5.061 4.740 0.004 0.000 0.271 14 N C -2.201 172.832 175.510 -0.795 0.000 0.985 14 N CA -2.678 50.069 53.050 -0.504 0.000 0.921 14 N CB 1.917 40.242 38.487 -0.271 0.000 1.149 14 N HN 0.394 nan 8.380 nan 0.000 0.492 15 P HA -0.074 nan 4.420 nan 0.000 0.223 15 P C 0.506 177.728 177.300 -0.130 0.000 1.151 15 P CA 1.048 64.025 63.100 -0.204 0.000 0.787 15 P CB 0.634 32.401 31.700 0.111 0.000 0.788 16 E N -0.088 120.040 120.200 -0.119 0.000 2.153 16 E HA -0.146 4.206 4.350 0.004 0.000 0.194 16 E C 1.155 177.712 176.600 -0.071 0.000 0.988 16 E CA 1.035 57.393 56.400 -0.070 0.000 0.811 16 E CB -0.155 29.512 29.700 -0.056 0.000 0.746 16 E HN 0.320 nan 8.360 nan 0.000 0.466 17 D N -0.861 119.467 120.400 -0.119 0.000 2.355 17 D HA 0.095 4.738 4.640 0.004 0.000 0.206 17 D C 1.126 177.400 176.300 -0.043 0.000 1.010 17 D CA 0.853 54.811 54.000 -0.071 0.000 0.875 17 D CB 0.295 41.057 40.800 -0.064 0.000 0.966 17 D HN 0.190 nan 8.370 nan 0.000 0.512 18 G N 1.479 110.215 108.800 -0.107 0.000 2.601 18 G HA2 -0.279 3.683 3.960 0.004 0.000 0.261 18 G HA3 -0.279 3.683 3.960 0.004 0.000 0.261 18 G C -0.471 174.565 174.900 0.227 0.000 1.289 18 G CA 0.212 45.369 45.100 0.095 0.000 0.920 18 G HN 0.297 nan 8.290 nan 0.000 0.571 19 D N 0.346 120.919 120.400 0.288 0.000 2.621 19 D HA 0.441 5.084 4.640 0.004 0.000 0.274 19 D C -0.750 175.681 176.300 0.218 0.000 1.215 19 D CA -0.877 53.328 54.000 0.341 0.000 0.810 19 D CB 0.962 42.103 40.800 0.568 0.000 1.248 19 D HN 0.114 nan 8.370 nan 0.000 0.517 20 P HA -0.059 nan 4.420 nan 0.000 0.221 20 P C 0.684 178.042 177.300 0.096 0.000 1.150 20 P CA 0.556 63.715 63.100 0.099 0.000 0.800 20 P CB 0.618 32.361 31.700 0.072 0.000 0.787 21 D N -0.055 120.411 120.400 0.110 0.000 2.221 21 D HA -0.095 4.547 4.640 0.004 0.000 0.204 21 D C 1.171 177.523 176.300 0.088 0.000 0.982 21 D CA 0.977 55.030 54.000 0.089 0.000 0.857 21 D CB -0.380 40.472 40.800 0.086 0.000 0.934 21 D HN 0.228 nan 8.370 nan 0.000 0.475 22 N N -0.758 118.021 118.700 0.132 0.000 2.204 22 N HA 0.172 4.914 4.740 0.004 0.000 0.219 22 N C 0.855 176.452 175.510 0.144 0.000 1.151 22 N CA 0.429 53.569 53.050 0.149 0.000 0.867 22 N CB 1.611 40.236 38.487 0.230 0.000 1.043 22 N HN 0.125 nan 8.380 nan 0.000 0.516 23 G N 0.421 109.281 108.800 0.098 0.000 2.137 23 G HA2 -0.237 3.726 3.960 0.004 0.000 0.237 23 G HA3 -0.237 3.726 3.960 0.004 0.000 0.237 23 G C -0.294 174.622 174.900 0.027 0.000 1.002 23 G CA -0.073 45.060 45.100 0.055 0.000 0.702 23 G HN 0.161 nan 8.290 nan 0.000 0.515 24 V N 1.162 121.101 119.914 0.042 0.000 2.334 24 V HA 0.426 4.548 4.120 0.004 0.000 0.281 24 V C 0.093 176.209 176.094 0.036 0.000 1.016 24 V CA -1.325 60.962 62.300 -0.023 0.000 0.832 24 V CB 1.377 33.105 31.823 -0.158 0.000 0.999 24 V HN 0.320 nan 8.190 nan 0.000 0.439 25 N N 6.117 124.826 118.700 0.015 0.000 2.525 25 N HA 0.351 5.094 4.740 0.004 0.000 0.271 25 N C -2.612 172.920 175.510 0.036 0.000 1.194 25 N CA -1.658 51.407 53.050 0.026 0.000 0.964 25 N CB 0.402 38.894 38.487 0.009 0.000 1.126 25 N HN 0.313 nan 8.380 nan 0.000 0.452 26 P HA -0.021 nan 4.420 nan 0.000 0.263 26 P C 0.826 178.135 177.300 0.015 0.000 1.168 26 P CA 1.048 64.157 63.100 0.016 0.000 0.759 26 P CB 0.250 31.955 31.700 0.008 0.000 0.782 27 G N 1.567 110.376 108.800 0.015 0.000 2.176 27 G HA2 -0.225 3.738 3.960 0.004 0.000 0.253 27 G HA3 -0.225 3.738 3.960 0.004 0.000 0.253 27 G C 0.216 175.138 174.900 0.036 0.000 0.979 27 G CA 0.165 45.277 45.100 0.020 0.000 0.641 27 G HN 0.607 nan 8.290 nan 0.000 0.530 28 T N 1.906 116.494 114.554 0.056 0.000 2.814 28 T HA 0.407 4.759 4.350 0.004 0.000 0.297 28 T C 0.224 174.976 174.700 0.086 0.000 0.956 28 T CA 0.121 62.237 62.100 0.025 0.000 1.123 28 T CB 1.610 70.459 68.868 -0.031 0.000 0.902 28 T HN 0.344 nan 8.240 nan 0.000 0.528 29 D N 1.505 121.922 120.400 0.029 0.000 2.399 29 D HA -0.023 4.620 4.640 0.004 0.000 0.241 29 D C 0.872 177.140 176.300 -0.053 0.000 1.133 29 D CA -0.434 53.606 54.000 0.067 0.000 0.890 29 D CB 0.499 41.316 40.800 0.029 0.000 1.201 29 D HN 0.428 nan 8.370 nan 0.000 0.432 30 F N 3.441 123.254 119.950 -0.228 0.000 2.161 30 F HA -0.197 4.331 4.527 0.003 0.000 0.300 30 F C 2.383 177.843 175.800 -0.566 0.000 1.089 30 F CA 1.884 59.484 58.000 -0.665 0.000 1.282 30 F CB -0.016 38.325 39.000 -1.098 0.000 1.010 30 F HN 0.523 nan 8.300 nan 0.000 0.485 31 K N -0.600 119.605 120.400 -0.325 0.000 2.283 31 K HA -0.149 4.173 4.320 0.004 0.000 0.202 31 K C 0.906 177.330 176.600 -0.294 0.000 1.048 31 K CA 1.803 57.930 56.287 -0.266 0.000 0.948 31 K CB -0.382 32.067 32.500 -0.086 0.000 0.742 31 K HN 0.194 nan 8.250 nan 0.000 0.458 32 D N 0.733 120.959 120.400 -0.290 0.000 2.350 32 D HA 0.071 4.714 4.640 0.004 0.000 0.213 32 D C 0.062 176.159 176.300 -0.338 0.000 1.031 32 D CA 0.004 53.856 54.000 -0.247 0.000 0.861 32 D CB 0.155 40.859 40.800 -0.159 0.000 0.926 32 D HN 0.120 nan 8.370 nan 0.000 0.520 33 I N 2.425 122.666 120.570 -0.549 0.000 2.683 33 I HA 0.033 4.205 4.170 0.004 0.000 0.286 33 I C -1.929 173.913 176.117 -0.459 0.000 1.175 33 I CA -3.038 57.860 61.300 -0.670 0.000 1.429 33 I CB -0.523 36.724 38.000 -1.255 0.000 1.371 33 I HN -0.282 nan 8.210 nan 0.000 0.569 34 P HA -0.014 nan 4.420 nan 0.000 0.264 34 P C 0.208 177.420 177.300 -0.147 0.000 1.183 34 P CA 0.149 63.150 63.100 -0.165 0.000 0.763 34 P CB 0.462 32.109 31.700 -0.090 0.000 0.807 35 D N 1.476 121.804 120.400 -0.121 0.000 2.392 35 D HA -0.119 4.523 4.640 0.004 0.000 0.228 35 D C 1.009 177.292 176.300 -0.029 0.000 1.003 35 D CA 0.975 54.918 54.000 -0.094 0.000 0.917 35 D CB -0.197 40.556 40.800 -0.077 0.000 0.890 35 D HN 0.509 nan 8.370 nan 0.000 0.532 36 D N -1.262 119.135 120.400 -0.005 0.000 2.360 36 D HA -0.095 4.547 4.640 0.004 0.000 0.210 36 D C 0.674 177.003 176.300 0.047 0.000 1.047 36 D CA -0.542 53.465 54.000 0.010 0.000 0.854 36 D CB -0.805 39.994 40.800 -0.002 0.000 0.936 36 D HN 0.196 nan 8.370 nan 0.000 0.514 37 W N 2.509 123.716 121.300 -0.155 0.000 2.193 37 W HA 0.294 4.956 4.660 0.003 0.000 0.338 37 W C -0.132 176.300 176.519 -0.146 0.000 1.310 37 W CA -0.204 57.042 57.345 -0.165 0.000 1.243 37 W CB 0.750 30.064 29.460 -0.244 0.000 1.165 37 W HN -0.102 nan 8.180 nan 0.000 0.566 38 V N 4.905 124.334 119.914 -0.808 0.000 2.960 38 V HA 0.438 4.561 4.120 0.004 0.000 0.315 38 V C -0.116 175.133 176.094 -1.408 0.000 1.087 38 V CA -1.889 59.943 62.300 -0.780 0.000 0.982 38 V CB 0.543 32.130 31.823 -0.392 0.000 1.039 38 V HN 0.860 nan 8.190 nan 0.000 0.437 39 C N 5.683 124.527 119.300 -0.760 0.000 2.590 39 C HA 0.305 4.767 4.460 0.004 0.000 0.411 39 C C -0.267 174.342 174.990 -0.636 0.000 1.420 39 C CA -0.019 58.662 59.018 -0.562 0.000 1.643 39 C CB 0.198 27.957 27.740 0.031 0.000 2.528 39 C HN 0.915 nan 8.230 nan 0.000 0.606 40 P HA -0.076 nan 4.420 nan 0.000 0.226 40 P C 1.524 178.653 177.300 -0.285 0.000 1.153 40 P CA 1.108 63.957 63.100 -0.419 0.000 0.777 40 P CB 0.020 31.549 31.700 -0.285 0.000 0.794 41 L N -0.004 121.026 121.223 -0.322 0.000 2.115 41 L HA -0.036 4.307 4.340 0.004 0.000 0.200 41 L C 2.333 179.145 176.870 -0.096 0.000 1.094 41 L CA 1.983 56.746 54.840 -0.128 0.000 0.769 41 L CB -0.432 41.616 42.059 -0.017 0.000 0.931 41 L HN 0.077 nan 8.230 nan 0.000 0.455 42 C N -2.058 117.185 119.300 -0.095 0.000 2.912 42 C HA 0.494 4.956 4.460 0.004 0.000 0.274 42 C C 1.602 176.543 174.990 -0.081 0.000 1.248 42 C CA 0.058 59.037 59.018 -0.066 0.000 1.694 42 C CB -0.314 27.401 27.740 -0.041 0.000 2.024 42 C HN 0.793 nan 8.230 nan 0.000 0.605 43 G N 1.160 109.882 108.800 -0.130 0.000 2.157 43 G HA2 -0.147 3.816 3.960 0.004 0.000 0.248 43 G HA3 -0.147 3.816 3.960 0.004 0.000 0.248 43 G C 0.059 174.900 174.900 -0.099 0.000 0.979 43 G CA 0.630 45.645 45.100 -0.141 0.000 0.650 43 G HN 1.673 nan 8.290 nan 0.000 0.529 44 V N -0.816 119.074 119.914 -0.040 0.000 3.083 44 V HA 0.909 5.031 4.120 0.004 0.000 0.306 44 V C 1.264 177.398 176.094 0.067 0.000 1.077 44 V CA 0.057 62.369 62.300 0.020 0.000 1.073 44 V CB 1.232 33.084 31.823 0.048 0.000 1.081 44 V HN 1.189 nan 8.190 nan 0.000 0.474 45 G N 0.954 109.810 108.800 0.094 0.000 2.588 45 G HA2 0.275 4.237 3.960 0.004 0.000 0.278 45 G HA3 0.275 4.237 3.960 0.004 0.000 0.278 45 G C 0.449 175.538 174.900 0.316 0.000 1.307 45 G CA -0.488 44.688 45.100 0.127 0.000 1.016 45 G HN 0.890 nan 8.290 nan 0.000 0.503 46 K N -0.171 120.382 120.400 0.255 0.000 2.211 46 K HA -0.127 4.195 4.320 0.004 0.000 0.204 46 K C 1.900 178.785 176.600 0.474 0.000 1.047 46 K CA 1.546 58.048 56.287 0.357 0.000 0.935 46 K CB -0.012 32.532 32.500 0.073 0.000 0.728 46 K HN 0.632 nan 8.250 nan 0.000 0.452 47 D N 0.545 121.123 120.400 0.297 0.000 2.378 47 D HA -0.151 4.491 4.640 0.004 0.000 0.222 47 D C 1.211 177.670 176.300 0.264 0.000 0.980 47 D CA 0.804 54.953 54.000 0.248 0.000 0.907 47 D CB -0.050 40.839 40.800 0.148 0.000 0.899 47 D HN 0.029 nan 8.370 nan 0.000 0.527 48 Q N -0.672 119.323 119.800 0.325 0.000 2.280 48 Q HA 0.190 4.532 4.340 0.004 0.000 0.202 48 Q C -0.588 175.518 176.000 0.178 0.000 0.903 48 Q CA -0.091 55.834 55.803 0.203 0.000 0.948 48 Q CB -0.087 28.724 28.738 0.121 0.000 1.058 48 Q HN 0.299 nan 8.270 nan 0.000 0.493 49 F N 0.623 120.687 119.950 0.190 0.000 2.425 49 F HA 0.364 4.893 4.527 0.003 0.000 0.331 49 F C 0.542 176.415 175.800 0.122 0.000 1.085 49 F CA -0.809 57.280 58.000 0.149 0.000 1.028 49 F CB 1.432 40.489 39.000 0.095 0.000 1.177 49 F HN -0.212 nan 8.300 nan 0.000 0.487 50 E N 0.631 120.944 120.200 0.188 0.000 2.272 50 E HA 0.170 4.522 4.350 0.004 0.000 0.269 50 E C -1.208 175.279 176.600 -0.189 0.000 0.877 50 E CA -1.016 55.430 56.400 0.076 0.000 0.755 50 E CB 2.287 31.988 29.700 0.002 0.000 1.192 50 E HN 0.552 nan 8.360 nan 0.000 0.422 51 E N 1.725 121.600 120.200 -0.541 0.000 2.529 51 E HA -0.009 4.344 4.350 0.004 0.000 0.259 51 E C -0.770 175.531 176.600 -0.498 0.000 0.966 51 E CA -0.070 55.673 56.400 -1.096 0.000 0.937 51 E CB 0.657 29.928 29.700 -0.715 0.000 0.923 51 E HN 0.122 nan 8.360 nan 0.000 0.468 52 V N 5.095 124.743 119.914 -0.443 0.000 2.427 52 V HA 0.087 4.209 4.120 0.004 0.000 0.268 52 V C 0.365 176.343 176.094 -0.193 0.000 1.046 52 V CA 0.041 62.206 62.300 -0.226 0.000 0.970 52 V CB 1.008 32.736 31.823 -0.158 0.000 1.001 52 V HN 0.755 nan 8.190 nan 0.000 0.476 53 E N 0.000 120.118 120.200 -0.137 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.340 56.400 -0.101 0.000 0.000 53 E CB 0.000 29.654 29.700 -0.077 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000