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 1pve_20_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMPLEFLR NQPQFQQMRQ IIQQNPSLLP ALLQQIGREN PQLLQQISQH DATA SEQUENCE QEHFIQMLNE PVQEAGGQGG GG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 1 G C 0.000 174.898 174.900 -0.003 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 S N 1.030 116.725 115.700 -0.008 0.000 2.893 2 S HA 0.079 4.544 4.470 -0.007 0.000 0.258 2 S C -0.250 174.357 174.600 0.012 0.000 1.034 2 S CA -0.080 58.112 58.200 -0.013 0.000 1.167 2 S CB 0.875 64.055 63.200 -0.033 0.000 1.137 2 S HN 0.289 8.589 8.310 -0.017 0.000 0.650 3 H N 0.396 119.394 119.070 -0.120 0.000 3.456 3 H HA -0.150 4.329 4.556 -0.128 0.000 0.280 3 H C -1.166 174.019 175.328 -0.238 0.000 0.808 3 H CA 0.247 56.205 56.048 -0.150 0.000 0.966 3 H CB 0.516 30.198 29.762 -0.134 0.000 0.996 3 H HN -0.588 7.720 8.280 0.048 0.000 0.670 4 M N 2.257 121.314 119.600 -0.905 0.000 2.238 4 M HA 0.220 4.189 4.480 -0.853 0.000 0.347 4 M C -0.897 175.082 176.300 -0.535 0.000 1.173 4 M CA -0.903 53.944 55.300 -0.754 0.000 1.147 4 M CB -0.214 32.012 32.600 -0.625 0.000 1.547 4 M HN 0.005 7.193 8.290 -1.837 0.000 0.455 5 P HA -0.047 4.230 4.420 -0.237 0.000 0.237 5 P C -0.685 176.537 177.300 -0.129 0.000 1.178 5 P CA 1.116 64.023 63.100 -0.322 0.000 0.766 5 P CB 0.093 31.457 31.700 -0.560 0.000 0.876 6 L N -3.514 117.642 121.223 -0.112 0.000 2.653 6 L HA 0.201 4.658 4.340 0.196 0.000 0.231 6 L C 0.900 177.745 176.870 -0.041 0.000 1.153 6 L CA -0.635 54.235 54.840 0.050 0.000 0.933 6 L CB -1.104 41.039 42.059 0.140 0.000 1.175 6 L HN -0.311 7.735 8.230 -0.199 0.066 0.473 7 E N 1.046 121.112 120.200 -0.225 0.000 2.333 7 E HA -0.284 4.008 4.350 -0.097 0.000 0.200 7 E C 1.623 178.063 176.600 -0.267 0.000 1.010 7 E CA 2.418 58.683 56.400 -0.226 0.000 0.841 7 E CB -0.841 28.751 29.700 -0.180 0.000 0.757 7 E HN -0.544 7.567 8.360 -0.297 0.070 0.508 8 F N -0.980 118.944 119.950 -0.044 0.000 2.250 8 F HA -0.259 4.243 4.527 -0.042 0.000 0.301 8 F C 1.793 177.521 175.800 -0.120 0.000 1.077 8 F CA 2.504 60.465 58.000 -0.065 0.000 1.348 8 F CB -0.452 38.508 39.000 -0.068 0.000 1.040 8 F HN -0.342 7.665 8.300 -0.415 0.044 0.509 9 L N -2.360 118.845 121.223 -0.030 0.000 2.201 9 L HA -0.316 3.758 4.340 -0.445 0.000 0.212 9 L C 1.901 178.728 176.870 -0.071 0.000 1.105 9 L CA 2.234 56.934 54.840 -0.233 0.000 0.775 9 L CB -0.851 41.046 42.059 -0.271 0.000 0.913 9 L HN 0.341 8.424 8.230 0.004 0.149 0.440 10 R N -2.543 117.950 120.500 -0.012 0.000 2.357 10 R HA -0.191 4.180 4.340 0.050 0.000 0.202 10 R C 0.503 176.824 176.300 0.034 0.000 1.047 10 R CA 2.188 58.302 56.100 0.023 0.000 1.034 10 R CB -0.183 30.124 30.300 0.013 0.000 0.875 10 R HN -0.451 7.652 8.270 -0.029 0.149 0.473 11 N N -3.192 115.530 118.700 0.036 0.000 2.159 11 N HA 0.050 4.819 4.740 0.048 0.000 0.217 11 N C -1.100 174.453 175.510 0.072 0.000 1.223 11 N CA 0.043 53.122 53.050 0.049 0.000 0.896 11 N CB 1.298 39.810 38.487 0.042 0.000 1.064 11 N HN -0.510 7.802 8.380 0.021 0.080 0.518 12 Q N 0.719 120.574 119.800 0.093 0.000 2.279 12 Q HA 0.398 4.812 4.340 0.123 0.000 0.256 12 Q C -0.831 175.303 176.000 0.223 0.000 0.937 12 Q CA -2.899 52.999 55.803 0.158 0.000 0.933 12 Q CB -0.790 28.046 28.738 0.162 0.000 1.189 12 Q HN -0.507 7.701 8.270 0.073 0.105 0.417 13 P HA -0.256 4.225 4.420 0.102 0.000 0.216 13 P C 0.454 177.831 177.300 0.128 0.000 1.157 13 P CA 2.711 65.886 63.100 0.124 0.000 0.880 13 P CB -0.006 31.747 31.700 0.089 0.000 0.791 14 Q N -4.581 115.304 119.800 0.142 0.000 2.378 14 Q HA -0.111 4.387 4.340 0.012 -0.151 0.205 14 Q C 0.855 176.831 176.000 -0.040 0.000 0.954 14 Q CA 1.815 57.635 55.803 0.028 0.000 0.901 14 Q CB -0.893 27.820 28.738 -0.042 0.000 0.981 14 Q HN 0.219 8.600 8.270 0.185 0.000 0.483 15 F N -0.249 119.741 119.950 0.066 0.000 2.748 15 F HA -0.081 4.504 4.527 0.097 0.000 0.299 15 F C 1.369 177.197 175.800 0.046 0.000 1.154 15 F CA 2.402 60.450 58.000 0.080 0.000 1.446 15 F CB -0.261 38.805 39.000 0.110 0.000 1.112 15 F HN -0.310 8.206 8.300 0.448 0.053 0.584 16 Q N -2.809 117.086 119.800 0.160 0.000 2.297 16 Q HA -0.287 4.102 4.340 0.082 0.000 0.204 16 Q C 0.446 176.468 176.000 0.036 0.000 0.962 16 Q CA 2.524 58.377 55.803 0.083 0.000 0.879 16 Q CB -0.117 28.662 28.738 0.069 0.000 0.947 16 Q HN -0.511 7.814 8.270 0.169 0.047 0.462 17 Q N -3.809 115.996 119.800 0.010 0.000 2.619 17 Q HA 0.068 4.405 4.340 -0.005 0.000 0.230 17 Q C 2.540 178.517 176.000 -0.038 0.000 0.871 17 Q CA 0.699 56.493 55.803 -0.015 0.000 0.934 17 Q CB 2.036 30.763 28.738 -0.019 0.000 1.183 17 Q HN -0.530 7.563 8.270 0.008 0.181 0.631 18 M N -1.268 118.282 119.600 -0.084 0.000 2.202 18 M HA -0.350 4.088 4.480 -0.070 0.000 0.262 18 M C 1.387 177.662 176.300 -0.041 0.000 1.063 18 M CA 4.318 59.563 55.300 -0.091 0.000 1.097 18 M CB -0.038 32.447 32.600 -0.192 0.000 1.382 18 M HN 0.029 8.245 8.290 -0.123 0.000 0.413 19 R N -2.380 118.101 120.500 -0.031 0.000 2.115 19 R HA -0.272 4.054 4.340 -0.024 0.000 0.226 19 R C 2.398 178.683 176.300 -0.025 0.000 1.100 19 R CA 2.867 58.949 56.100 -0.030 0.000 0.980 19 R CB -0.678 29.590 30.300 -0.053 0.000 0.875 19 R HN 0.153 8.380 8.270 -0.034 0.023 0.445 20 Q N -2.347 117.442 119.800 -0.018 0.000 2.170 20 Q HA -0.239 4.093 4.340 -0.013 0.000 0.203 20 Q C 1.557 177.550 176.000 -0.011 0.000 0.976 20 Q CA 2.482 58.277 55.803 -0.013 0.000 0.858 20 Q CB -0.052 28.680 28.738 -0.009 0.000 0.907 20 Q HN -0.595 7.542 8.270 -0.018 0.123 0.433 21 I N -2.908 117.655 120.570 -0.012 0.000 2.252 21 I HA -0.353 3.812 4.170 -0.008 0.000 0.245 21 I C 1.566 177.682 176.117 -0.002 0.000 1.102 21 I CA 2.753 64.048 61.300 -0.008 0.000 1.385 21 I CB 0.086 38.078 38.000 -0.012 0.000 1.064 21 I HN -0.913 7.163 8.210 -0.017 0.123 0.414 22 I N -0.963 119.608 120.570 0.001 0.000 2.394 22 I HA -0.260 4.115 4.170 0.014 -0.196 0.251 22 I C 1.970 178.089 176.117 0.003 0.000 1.136 22 I CA -0.087 61.219 61.300 0.010 0.000 1.425 22 I CB -1.405 36.610 38.000 0.025 0.000 1.079 22 I HN -0.682 7.527 8.210 -0.002 0.000 0.425 23 Q N -3.436 116.361 119.800 -0.006 0.000 2.541 23 Q HA -0.232 4.104 4.340 -0.007 0.000 0.215 23 Q C 1.008 177.005 176.000 -0.004 0.000 0.977 23 Q CA 1.788 57.587 55.803 -0.007 0.000 0.934 23 Q CB -0.060 28.670 28.738 -0.013 0.000 0.988 23 Q HN -0.414 7.850 8.270 -0.009 0.000 0.521 24 Q N -2.978 116.821 119.800 -0.002 0.000 2.471 24 Q HA 0.039 4.379 4.340 -0.001 0.000 0.259 24 Q C 0.185 176.186 176.000 0.001 0.000 0.850 24 Q CA 0.595 56.398 55.803 -0.001 0.000 0.981 24 Q CB 2.795 31.532 28.738 -0.002 0.000 1.180 24 Q HN -0.332 7.736 8.270 -0.001 0.202 0.571 25 N N -0.013 118.689 118.700 0.003 0.000 2.804 25 N HA 0.458 5.201 4.740 0.005 0.000 0.251 25 N C -1.360 174.156 175.510 0.010 0.000 1.250 25 N CA -2.207 50.846 53.050 0.005 0.000 0.820 25 N CB 1.681 40.170 38.487 0.004 0.000 1.156 25 N HN -0.155 8.227 8.380 0.002 0.000 0.512 26 P HA -0.014 4.475 4.420 0.023 -0.054 0.223 26 P C 0.898 178.210 177.300 0.021 0.000 1.151 26 P CA 1.650 64.761 63.100 0.018 0.000 0.787 26 P CB 0.195 31.904 31.700 0.015 0.000 0.788 27 S N -1.011 114.698 115.700 0.015 0.000 2.465 27 S HA -0.183 4.295 4.470 0.014 0.000 0.241 27 S C 1.028 175.637 174.600 0.015 0.000 1.000 27 S CA 2.328 60.536 58.200 0.013 0.000 0.964 27 S CB -0.729 62.477 63.200 0.009 0.000 0.763 27 S HN 0.110 8.394 8.310 0.012 0.033 0.512 28 L N -0.992 120.241 121.223 0.017 0.000 2.667 28 L HA 0.253 4.601 4.340 0.013 0.000 0.232 28 L C 0.374 177.261 176.870 0.028 0.000 1.138 28 L CA -0.894 53.956 54.840 0.016 0.000 0.921 28 L CB -0.038 42.027 42.059 0.010 0.000 1.180 28 L HN -0.460 7.614 8.230 0.016 0.166 0.487 29 L N 1.625 122.873 121.223 0.043 0.000 1.990 29 L HA -0.206 4.190 4.340 0.094 0.000 0.213 29 L C -1.532 175.371 176.870 0.054 0.000 1.072 29 L CA 5.210 60.093 54.840 0.072 0.000 0.755 29 L CB -2.778 39.334 42.059 0.089 0.000 0.889 29 L HN -0.327 7.761 8.230 0.037 0.164 0.432 30 P HA -0.367 4.061 4.420 0.013 0.000 0.216 30 P C 0.685 177.989 177.300 0.008 0.000 1.157 30 P CA 3.125 66.234 63.100 0.016 0.000 0.880 30 P CB -1.168 30.539 31.700 0.011 0.000 0.791 31 A N -5.555 117.270 122.820 0.009 0.000 2.172 31 A HA -0.116 4.361 4.320 -0.002 -0.158 0.216 31 A C 0.969 178.552 177.584 -0.002 0.000 1.154 31 A CA 1.770 53.808 52.037 0.002 0.000 0.701 31 A CB -0.609 18.392 19.000 0.002 0.000 0.789 31 A HN 0.209 8.367 8.150 0.013 0.000 0.465 32 L N -2.377 118.849 121.223 0.005 0.000 2.286 32 L HA 0.066 4.396 4.340 -0.017 0.000 0.203 32 L C 1.011 177.872 176.870 -0.016 0.000 1.068 32 L CA 1.941 56.780 54.840 -0.003 0.000 0.811 32 L CB 0.688 42.761 42.059 0.023 0.000 0.989 32 L HN -0.632 7.429 8.230 0.018 0.180 0.467 33 L N 0.028 121.241 121.223 -0.017 0.000 2.012 33 L HA -0.585 3.703 4.340 -0.087 0.000 0.210 33 L C 2.343 179.190 176.870 -0.037 0.000 1.073 33 L CA 3.980 58.788 54.840 -0.053 0.000 0.748 33 L CB -0.762 41.262 42.059 -0.059 0.000 0.891 33 L HN 0.045 8.278 8.230 0.006 0.000 0.431 34 Q N -3.837 115.949 119.800 -0.023 0.000 2.226 34 Q HA -0.427 3.901 4.340 -0.020 0.000 0.204 34 Q C 1.350 177.341 176.000 -0.016 0.000 0.975 34 Q CA 2.729 58.521 55.803 -0.018 0.000 0.866 34 Q CB -0.236 28.494 28.738 -0.012 0.000 0.915 34 Q HN 0.189 8.449 8.270 -0.017 0.000 0.440 35 Q N -1.673 118.116 119.800 -0.017 0.000 2.163 35 Q HA -0.120 4.212 4.340 -0.013 0.000 0.198 35 Q C 2.512 178.505 176.000 -0.012 0.000 0.954 35 Q CA 1.712 57.505 55.803 -0.017 0.000 0.851 35 Q CB -0.098 28.627 28.738 -0.023 0.000 0.928 35 Q HN -0.665 7.420 8.270 -0.020 0.174 0.459 36 I N 1.358 121.920 120.570 -0.013 0.000 2.208 36 I HA -0.521 3.667 4.170 0.031 0.000 0.245 36 I C 1.470 177.591 176.117 0.006 0.000 1.097 36 I CA 3.865 65.173 61.300 0.013 0.000 1.363 36 I CB -0.277 37.738 38.000 0.026 0.000 1.051 36 I HN 0.439 8.635 8.210 -0.023 0.000 0.413 37 G N -2.198 106.596 108.800 -0.010 0.000 2.653 37 G HA2 -0.231 3.722 3.960 -0.012 0.000 0.212 37 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.212 37 G C 0.049 174.945 174.900 -0.006 0.000 1.138 37 G CA 1.312 46.405 45.100 -0.011 0.000 0.782 37 G HN 0.163 8.442 8.290 -0.018 0.000 0.535 38 R N -1.655 118.843 120.500 -0.003 0.000 2.476 38 R HA 0.141 4.479 4.340 -0.002 0.000 0.276 38 R C -0.142 176.161 176.300 0.005 0.000 0.941 38 R CA -0.322 55.778 56.100 -0.001 0.000 1.088 38 R CB 0.644 30.942 30.300 -0.003 0.000 1.216 38 R HN -0.102 7.955 8.270 -0.002 0.212 0.533 39 E N -3.644 116.563 120.200 0.012 0.000 2.608 39 E HA 0.056 4.416 4.350 0.015 0.000 0.204 39 E C -0.083 176.534 176.600 0.029 0.000 0.884 39 E CA 0.164 56.576 56.400 0.020 0.000 1.533 39 E CB 2.547 32.262 29.700 0.025 0.000 1.559 39 E HN -0.243 8.015 8.360 0.012 0.109 0.864 40 N N 1.125 119.845 118.700 0.033 0.000 2.716 40 N HA 0.441 5.192 4.740 0.019 0.000 0.245 40 N C -2.078 173.441 175.510 0.014 0.000 1.495 40 N CA -2.405 50.663 53.050 0.030 0.000 0.759 40 N CB 0.922 39.442 38.487 0.055 0.000 1.261 40 N HN 0.173 8.467 8.380 0.030 0.104 0.515 41 P HA -0.113 4.300 4.420 -0.012 0.000 0.225 41 P C 1.097 178.386 177.300 -0.017 0.000 1.148 41 P CA 1.800 64.894 63.100 -0.010 0.000 0.779 41 P CB 0.495 32.188 31.700 -0.011 0.000 0.780 42 Q N -1.844 117.946 119.800 -0.016 0.000 2.096 42 Q HA -0.185 4.138 4.340 -0.028 0.000 0.197 42 Q C 2.543 178.528 176.000 -0.026 0.000 0.964 42 Q CA 2.839 58.628 55.803 -0.024 0.000 0.838 42 Q CB -0.413 28.310 28.738 -0.026 0.000 0.906 42 Q HN -0.445 7.871 8.270 -0.010 -0.052 0.444 43 L N 1.002 122.215 121.223 -0.016 0.000 2.131 43 L HA -0.224 4.104 4.340 -0.020 0.000 0.210 43 L C 1.364 178.219 176.870 -0.024 0.000 1.092 43 L CA 2.642 57.475 54.840 -0.012 0.000 0.759 43 L CB -0.408 41.661 42.059 0.018 0.000 0.903 43 L HN -0.301 8.228 8.230 -0.006 -0.303 0.435 44 L N -1.186 120.021 121.223 -0.027 0.000 2.005 44 L HA -0.458 3.834 4.340 -0.080 0.000 0.207 44 L C 1.804 178.631 176.870 -0.072 0.000 1.072 44 L CA 4.063 58.869 54.840 -0.056 0.000 0.744 44 L CB -0.930 41.105 42.059 -0.040 0.000 0.895 44 L HN 0.082 8.193 8.230 -0.014 0.111 0.433 45 Q N -2.393 117.372 119.800 -0.058 0.000 2.181 45 Q HA -0.456 3.841 4.340 -0.071 0.000 0.205 45 Q C 2.739 178.685 176.000 -0.090 0.000 0.980 45 Q CA 3.405 59.168 55.803 -0.068 0.000 0.862 45 Q CB -0.303 28.403 28.738 -0.054 0.000 0.905 45 Q HN -0.364 7.879 8.270 -0.045 0.000 0.429 46 Q N -0.582 119.177 119.800 -0.069 0.000 2.083 46 Q HA -0.276 3.988 4.340 -0.126 0.000 0.198 46 Q C 2.660 178.641 176.000 -0.032 0.000 0.969 46 Q CA 3.064 58.834 55.803 -0.054 0.000 0.838 46 Q CB 0.210 28.963 28.738 0.025 0.000 0.900 46 Q HN -0.588 7.547 8.270 -0.050 0.105 0.436 47 I N 0.153 120.696 120.570 -0.045 0.000 2.264 47 I HA -0.548 3.639 4.170 0.029 0.000 0.248 47 I C 1.749 177.811 176.117 -0.091 0.000 1.111 47 I CA 3.780 65.024 61.300 -0.093 0.000 1.382 47 I CB -0.003 37.795 38.000 -0.336 0.000 1.060 47 I HN 0.288 8.354 8.210 -0.062 0.107 0.418 48 S N -0.959 114.674 115.700 -0.112 0.000 2.383 48 S HA -0.254 4.171 4.470 -0.075 0.000 0.227 48 S C 2.514 177.049 174.600 -0.109 0.000 1.026 48 S CA 3.274 61.417 58.200 -0.094 0.000 0.981 48 S CB -0.127 63.022 63.200 -0.086 0.000 0.818 48 S HN 0.007 8.247 8.310 -0.116 0.000 0.472 49 Q N -0.942 118.738 119.800 -0.200 0.000 2.369 49 Q HA -0.190 4.024 4.340 -0.210 0.000 0.206 49 Q C 0.576 176.349 176.000 -0.377 0.000 0.963 49 Q CA 2.039 57.637 55.803 -0.341 0.000 0.894 49 Q CB 0.512 28.940 28.738 -0.517 0.000 0.965 49 Q HN -0.546 7.522 8.270 -0.203 0.080 0.475 50 H N -3.753 115.344 119.070 0.046 0.000 2.637 50 H HA 0.413 5.022 4.556 0.089 0.000 0.245 50 H C -0.942 174.430 175.328 0.072 0.000 1.190 50 H CA -1.566 54.543 56.048 0.102 0.000 0.934 50 H CB -0.299 29.576 29.762 0.188 0.000 1.950 50 H HN -0.561 7.508 8.280 -0.068 0.171 0.614 51 Q N 1.076 120.934 119.800 0.096 0.000 2.170 51 Q HA -0.312 4.212 4.340 0.158 -0.090 0.203 51 Q C 1.536 177.607 176.000 0.119 0.000 0.976 51 Q CA 3.310 59.177 55.803 0.107 0.000 0.858 51 Q CB -0.106 28.655 28.738 0.037 0.000 0.907 51 Q HN -0.569 7.722 8.270 0.035 0.000 0.433 52 E N -1.088 119.103 120.200 -0.015 0.000 2.072 52 E HA -0.316 4.031 4.350 -0.005 0.000 0.191 52 E C 2.070 178.652 176.600 -0.031 0.000 0.985 52 E CA 3.143 59.498 56.400 -0.074 0.000 0.801 52 E CB -0.564 29.011 29.700 -0.210 0.000 0.750 52 E HN 0.384 8.699 8.360 -0.075 0.000 0.452 53 H N -1.155 117.979 119.070 0.106 0.000 2.457 53 H HA -0.122 4.642 4.556 0.006 -0.204 0.294 53 H C 1.812 177.203 175.328 0.105 0.000 1.064 53 H CA 1.823 57.907 56.048 0.059 0.000 1.330 53 H CB -0.227 29.546 29.762 0.018 0.000 1.395 53 H HN -0.615 7.462 8.280 -0.204 0.081 0.541 54 F N -0.236 119.793 119.950 0.132 0.000 2.113 54 F HA -0.273 4.316 4.527 0.102 0.000 0.297 54 F C 0.832 176.679 175.800 0.078 0.000 1.103 54 F CA 2.933 60.995 58.000 0.104 0.000 1.248 54 F CB 0.443 39.511 39.000 0.113 0.000 0.999 54 F HN -0.434 8.107 8.300 0.402 0.000 0.475 55 I N -0.874 119.756 120.570 0.100 0.000 2.264 55 I HA -0.687 3.430 4.170 -0.089 0.000 0.248 55 I C 1.930 178.013 176.117 -0.057 0.000 1.111 55 I CA 4.106 65.397 61.300 -0.014 0.000 1.382 55 I CB -0.325 37.707 38.000 0.053 0.000 1.060 55 I HN -0.181 8.172 8.210 0.238 0.000 0.418 56 Q N -2.864 116.931 119.800 -0.009 0.000 2.515 56 Q HA -0.325 4.012 4.340 -0.005 0.000 0.215 56 Q C 1.230 177.203 176.000 -0.045 0.000 0.983 56 Q CA 2.564 58.364 55.803 -0.005 0.000 0.905 56 Q CB -0.171 28.597 28.738 0.049 0.000 0.961 56 Q HN -0.035 8.258 8.270 0.038 0.000 0.503 57 M N -3.738 115.793 119.600 -0.114 0.000 2.879 57 M HA 0.066 4.501 4.480 -0.075 0.000 0.241 57 M C 1.800 177.973 176.300 -0.211 0.000 1.523 57 M CA 1.555 56.773 55.300 -0.138 0.000 1.195 57 M CB 2.521 35.042 32.600 -0.132 0.000 1.277 57 M HN -0.265 7.737 8.290 -0.157 0.194 0.557 58 L N 0.287 121.264 121.223 -0.411 0.000 2.129 58 L HA -0.335 3.785 4.340 -0.367 0.000 0.212 58 L C -0.057 176.705 176.870 -0.179 0.000 1.087 58 L CA 3.144 57.740 54.840 -0.406 0.000 0.757 58 L CB -0.384 41.233 42.059 -0.737 0.000 0.896 58 L HN 0.358 8.138 8.230 -0.573 0.106 0.434 59 N N -4.159 114.464 118.700 -0.127 0.000 2.236 59 N HA 0.019 4.726 4.740 -0.054 0.000 0.196 59 N C -0.632 174.850 175.510 -0.046 0.000 1.114 59 N CA -0.633 52.378 53.050 -0.065 0.000 0.859 59 N CB 1.448 39.909 38.487 -0.043 0.000 0.982 59 N HN -0.500 7.772 8.380 -0.144 0.021 0.493 60 E N 0.647 120.816 120.200 -0.052 0.000 2.349 60 E HA 0.210 4.547 4.350 -0.021 0.000 0.265 60 E C -1.965 174.620 176.600 -0.024 0.000 1.064 60 E CA -2.655 53.727 56.400 -0.030 0.000 0.886 60 E CB 0.216 29.901 29.700 -0.025 0.000 1.036 60 E HN -0.553 7.583 8.360 -0.076 0.178 0.413 61 P HA -0.118 4.296 4.420 -0.011 0.000 0.261 61 P C -1.491 175.805 177.300 -0.008 0.000 1.203 61 P CA 0.113 63.207 63.100 -0.010 0.000 0.767 61 P CB 0.108 31.804 31.700 -0.006 0.000 0.785 62 V N 3.321 123.231 119.914 -0.007 0.000 2.760 62 V HA 0.232 4.353 4.120 0.002 0.000 0.309 62 V C -2.025 174.071 176.094 0.003 0.000 1.077 62 V CA -1.461 60.838 62.300 -0.001 0.000 0.910 62 V CB 2.660 34.480 31.823 -0.005 0.000 1.008 62 V HN 0.023 8.208 8.190 -0.008 0.000 0.424 63 Q N 4.264 124.069 119.800 0.008 0.000 2.501 63 Q HA 0.290 4.635 4.340 0.008 0.000 0.288 63 Q C -1.619 174.391 176.000 0.017 0.000 1.051 63 Q CA -1.501 54.308 55.803 0.010 0.000 0.788 63 Q CB 3.140 31.882 28.738 0.007 0.000 1.469 63 Q HN -0.066 8.211 8.270 0.011 0.000 0.416 64 E N -1.238 118.972 120.200 0.017 0.000 2.404 64 E HA -0.138 4.374 4.350 0.029 -0.145 0.261 64 E C 1.313 177.924 176.600 0.018 0.000 1.074 64 E CA -0.074 56.339 56.400 0.021 0.000 0.917 64 E CB 0.299 30.010 29.700 0.019 0.000 0.965 64 E HN 0.165 8.533 8.360 0.013 0.000 0.433 65 A N 2.852 125.684 122.820 0.021 0.000 2.178 65 A HA -0.166 4.163 4.320 0.015 0.000 0.218 65 A C -0.050 177.542 177.584 0.013 0.000 1.157 65 A CA 2.295 54.342 52.037 0.017 0.000 0.689 65 A CB -0.165 18.847 19.000 0.020 0.000 0.787 65 A HN 0.763 9.293 8.150 0.027 -0.364 0.465 66 G N -4.149 104.658 108.800 0.013 0.000 3.979 66 G HA2 0.093 4.108 3.960 0.008 0.000 0.287 66 G HA3 0.093 4.059 3.960 0.010 0.000 0.287 66 G C 0.440 175.345 174.900 0.008 0.000 1.011 66 G CA -0.471 44.635 45.100 0.010 0.000 0.818 66 G HN -0.221 8.015 8.290 0.015 0.063 0.470 67 G N 0.465 109.270 108.800 0.009 0.000 2.776 67 G HA2 -0.185 3.780 3.960 0.007 0.000 0.209 67 G HA3 -0.185 3.780 3.960 0.008 0.000 0.209 67 G C -0.288 174.615 174.900 0.005 0.000 1.145 67 G CA 1.350 46.454 45.100 0.007 0.000 0.791 67 G HN -0.206 7.973 8.290 0.010 0.117 0.530 68 Q N -2.085 117.718 119.800 0.005 0.000 2.028 68 Q HA 0.111 4.452 4.340 0.003 0.000 0.207 68 Q C 0.275 176.277 176.000 0.003 0.000 0.776 68 Q CA -0.924 54.881 55.803 0.003 0.000 1.015 68 Q CB -1.269 27.471 28.738 0.003 0.000 1.215 68 Q HN -0.223 7.962 8.270 0.005 0.089 0.445 69 G N 1.811 110.613 108.800 0.003 0.000 3.332 69 G HA2 -0.025 3.937 3.960 0.003 0.000 0.242 69 G HA3 -0.025 3.938 3.960 0.004 0.000 0.242 69 G C -0.728 174.173 174.900 0.002 0.000 1.276 69 G CA 0.285 45.387 45.100 0.003 0.000 0.988 69 G HN -0.141 8.152 8.290 0.004 0.000 0.517 70 G N -1.628 107.173 108.800 0.002 0.000 2.441 70 G HA2 -0.006 3.954 3.960 0.001 0.000 0.294 70 G HA3 -0.006 3.955 3.960 0.002 0.000 0.294 70 G C -1.576 173.325 174.900 0.001 0.000 1.393 70 G CA 0.336 45.437 45.100 0.002 0.000 0.796 70 G HN -0.842 7.342 8.290 0.002 0.108 0.494 71 G N -2.676 106.125 108.800 0.001 0.000 3.751 71 G HA2 -0.072 3.889 3.960 0.001 0.000 0.216 71 G HA3 -0.072 3.889 3.960 0.001 0.000 0.216 71 G C -1.066 173.835 174.900 0.001 0.000 0.911 71 G CA 0.309 45.410 45.100 0.001 0.000 0.869 71 G HN 0.144 8.435 8.290 0.001 0.000 0.462 72 G N 0.000 108.800 108.800 0.001 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 72 G CA 0.000 45.100 45.100 0.001 0.000 0.502 72 G HN 0.000 8.290 8.290 0.001 0.000 0.925