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 2e6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHSS AQFIDSYICQ VCSRGDEDDK LLFCDGCDDN YHIFCLLPPL DATA SEQUENCE PEIPRGIWRC PKCILAECKQ PPEAFGFEQA TQEYSLSGPS SG 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 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.301 115.402 115.700 0.005 0.000 2.671 2 S HA 0.394 4.868 4.470 0.006 0.000 0.299 2 S C 0.003 174.606 174.600 0.006 0.000 1.116 2 S CA -0.377 57.826 58.200 0.006 0.000 0.912 2 S CB 2.501 65.705 63.200 0.006 0.000 1.130 2 S HN 0.062 8.375 8.310 0.004 0.000 0.501 3 S N 1.642 117.347 115.700 0.008 0.000 3.019 3 S HA 0.152 4.626 4.470 0.007 0.000 0.258 3 S C 0.051 174.656 174.600 0.009 0.000 1.082 3 S CA 0.642 58.847 58.200 0.008 0.000 0.836 3 S CB 1.173 64.379 63.200 0.010 0.000 0.834 3 S HN 0.374 8.689 8.310 0.008 0.000 0.457 4 G N 1.780 110.586 108.800 0.011 0.000 3.338 4 G HA2 -0.131 3.835 3.960 0.011 0.000 0.686 4 G HA3 -0.131 3.835 3.960 0.010 0.000 0.686 4 G C -1.494 173.416 174.900 0.016 0.000 1.053 4 G CA -0.250 44.857 45.100 0.012 0.000 0.852 4 G HN -0.223 8.074 8.290 0.011 0.000 0.545 5 S N 1.289 117.000 115.700 0.017 0.000 3.432 5 S HA -0.288 4.194 4.470 0.020 0.000 0.521 5 S C -0.940 173.680 174.600 0.033 0.000 0.696 5 S CA 0.548 58.762 58.200 0.023 0.000 1.382 5 S CB 0.304 63.519 63.200 0.026 0.000 0.981 5 S HN 0.067 8.385 8.310 0.014 0.000 0.813 6 S N 3.695 119.414 115.700 0.031 0.000 2.798 6 S HA 0.063 4.564 4.470 0.052 0.000 0.312 6 S C 0.217 174.845 174.600 0.046 0.000 1.122 6 S CA -0.486 57.739 58.200 0.041 0.000 0.949 6 S CB 1.361 64.578 63.200 0.029 0.000 1.235 6 S HN -0.087 8.237 8.310 0.023 0.000 0.552 7 G N 0.708 109.541 108.800 0.056 0.000 2.884 7 G HA2 -0.202 3.783 3.960 0.041 0.000 0.261 7 G HA3 -0.202 3.768 3.960 0.017 0.000 0.261 7 G C -1.553 173.396 174.900 0.081 0.000 1.025 7 G CA -0.193 44.934 45.100 0.045 0.000 1.228 7 G HN 0.740 9.064 8.290 0.058 0.000 0.558 8 H N 0.906 119.978 119.070 0.005 0.000 3.943 8 H HA 0.016 4.575 4.556 0.004 0.000 0.229 8 H C -1.141 174.191 175.328 0.007 0.000 1.215 8 H CA -0.193 55.858 56.048 0.005 0.000 1.179 8 H CB 0.603 30.367 29.762 0.005 0.000 3.217 8 H HN -0.033 8.328 8.280 0.135 0.000 0.594 9 S N 1.305 117.096 115.700 0.152 0.000 2.386 9 S HA 0.215 4.749 4.470 0.108 0.000 0.152 9 S C -1.012 173.628 174.600 0.067 0.000 1.511 9 S CA -0.084 58.174 58.200 0.097 0.000 1.246 9 S CB 0.914 64.151 63.200 0.061 0.000 1.338 9 S HN -0.280 8.097 8.310 0.111 0.000 0.409 10 S N 4.560 120.301 115.700 0.068 0.000 2.789 10 S HA 0.138 4.632 4.470 0.040 0.000 0.286 10 S C -1.291 173.336 174.600 0.045 0.000 1.153 10 S CA 0.467 58.693 58.200 0.044 0.000 1.084 10 S CB 0.356 63.572 63.200 0.027 0.000 1.036 10 S HN -0.038 8.326 8.310 0.091 0.000 0.484 11 A N 4.085 126.936 122.820 0.050 0.000 2.365 11 A HA 0.435 4.787 4.320 0.053 0.000 0.318 11 A C -1.428 176.197 177.584 0.068 0.000 1.091 11 A CA -0.088 51.988 52.037 0.065 0.000 0.763 11 A CB 1.239 20.292 19.000 0.089 0.000 1.248 11 A HN 0.249 8.428 8.150 0.049 0.000 0.442 12 Q N 0.314 120.155 119.800 0.068 0.000 2.386 12 Q HA 0.129 4.533 4.340 0.107 0.000 0.274 12 Q C -1.732 174.302 176.000 0.056 0.000 1.011 12 Q CA 0.168 56.013 55.803 0.070 0.000 0.867 12 Q CB 2.267 31.016 28.738 0.018 0.000 1.409 12 Q HN 0.226 8.524 8.270 0.047 0.000 0.395 13 F N 3.294 123.242 119.950 -0.004 0.000 2.518 13 F HA 0.388 4.912 4.527 -0.005 0.000 0.323 13 F C -0.497 175.294 175.800 -0.015 0.000 1.129 13 F CA -0.019 57.976 58.000 -0.008 0.000 0.920 13 F CB 1.625 40.619 39.000 -0.011 0.000 1.160 13 F HN 0.161 8.591 8.300 0.217 0.000 0.440 14 I N 5.082 125.698 120.570 0.076 0.000 2.517 14 I HA 0.152 4.364 4.170 0.070 0.000 0.280 14 I C -1.207 174.933 176.117 0.038 0.000 1.061 14 I CA 0.201 61.532 61.300 0.051 0.000 1.091 14 I CB 1.033 39.036 38.000 0.005 0.000 1.205 14 I HN 0.177 8.334 8.210 -0.088 0.000 0.459 15 D N 6.836 127.252 120.400 0.027 0.000 3.008 15 D HA 0.167 4.772 4.640 -0.058 0.000 0.312 15 D C -1.076 175.059 176.300 -0.275 0.000 1.361 15 D CA -0.154 53.807 54.000 -0.065 0.000 0.858 15 D CB 0.326 41.138 40.800 0.019 0.000 1.098 15 D HN 0.359 8.754 8.370 0.042 0.000 0.482 16 S N -0.528 114.977 115.700 -0.324 0.000 2.618 16 S HA 0.210 4.299 4.470 -0.636 0.000 0.277 16 S C -1.335 173.037 174.600 -0.379 0.000 1.138 16 S CA -0.762 57.177 58.200 -0.436 0.000 0.844 16 S CB 1.625 64.726 63.200 -0.164 0.000 1.127 16 S HN -0.554 7.590 8.310 -0.177 0.059 0.474 17 Y N -0.786 119.538 120.300 0.040 0.000 2.332 17 Y HA 0.134 4.795 4.550 0.027 -0.096 0.326 17 Y C -1.445 174.472 175.900 0.028 0.000 0.978 17 Y CA -1.167 56.962 58.100 0.049 0.000 1.205 17 Y CB 0.828 39.364 38.460 0.127 0.000 1.131 17 Y HN 0.273 8.424 8.280 -0.215 0.000 0.462 18 I N 2.298 122.940 120.570 0.120 0.000 2.406 18 I HA 0.682 5.102 4.170 0.046 -0.222 0.290 18 I C -0.170 175.885 176.117 -0.103 0.000 0.999 18 I CA -3.509 57.803 61.300 0.020 0.000 1.124 18 I CB 1.397 39.398 38.000 0.001 0.000 1.289 18 I HN -0.172 8.220 8.210 0.122 -0.109 0.441 19 C N 7.193 126.370 119.300 -0.205 0.000 2.692 19 C HA -0.228 4.103 4.460 -0.568 -0.212 0.409 19 C C 1.172 175.932 174.990 -0.384 0.000 1.284 19 C CA 0.908 59.648 59.018 -0.465 0.000 1.909 19 C CB 1.325 28.632 27.740 -0.722 0.000 2.713 19 C HN -0.013 8.144 8.230 -0.121 0.000 0.649 20 Q N 4.978 124.434 119.800 -0.574 0.000 2.189 20 Q HA 0.251 4.445 4.340 -0.244 0.000 0.221 20 Q C -0.775 175.125 176.000 -0.166 0.000 0.848 20 Q CA 0.484 56.048 55.803 -0.398 0.000 1.007 20 Q CB -0.432 27.945 28.738 -0.603 0.000 1.116 20 Q HN 0.328 8.089 8.270 -0.849 0.000 0.481 21 V N -2.044 117.780 119.914 -0.151 0.000 3.165 21 V HA 0.079 4.213 4.120 0.024 0.000 0.231 21 V C -0.034 176.053 176.094 -0.012 0.000 1.365 21 V CA 1.201 63.486 62.300 -0.024 0.000 1.286 21 V CB 1.781 33.615 31.823 0.019 0.000 1.081 21 V HN -0.291 7.669 8.190 -0.247 0.082 0.477 22 C N -3.062 116.217 119.300 -0.035 0.000 3.364 22 C HA 0.246 4.733 4.460 0.046 0.000 0.340 22 C C -0.043 174.960 174.990 0.021 0.000 1.336 22 C CA -1.894 57.144 59.018 0.034 0.000 1.778 22 C CB 2.097 29.910 27.740 0.122 0.000 2.398 22 C HN -0.361 7.798 8.230 -0.118 0.000 0.667 23 S N -1.235 114.445 115.700 -0.034 0.000 3.766 23 S HA -0.388 4.227 4.470 -0.059 -0.180 0.416 23 S C -0.868 173.749 174.600 0.028 0.000 0.902 23 S CA 1.590 59.777 58.200 -0.022 0.000 1.283 23 S CB -1.713 61.483 63.200 -0.007 0.000 0.891 23 S HN 0.012 8.263 8.310 -0.099 0.000 0.556 24 R N -0.706 119.829 120.500 0.058 0.000 3.029 24 R HA 0.320 4.714 4.340 0.091 0.000 0.239 24 R C -0.785 175.591 176.300 0.127 0.000 1.351 24 R CA -1.775 54.400 56.100 0.125 0.000 1.052 24 R CB 2.745 33.185 30.300 0.234 0.000 1.354 24 R HN -0.112 8.164 8.270 0.010 0.000 0.499 25 G N -1.642 107.235 108.800 0.128 0.000 2.448 25 G HA2 -0.009 4.036 3.960 0.142 0.000 0.205 25 G HA3 -0.009 3.998 3.960 0.079 0.000 0.205 25 G C 0.945 175.913 174.900 0.114 0.000 1.409 25 G CA 0.975 46.145 45.100 0.117 0.000 0.562 25 G HN 0.111 8.471 8.290 0.117 0.000 1.078 26 D N 1.055 121.506 120.400 0.085 0.000 2.265 26 D HA -0.172 4.500 4.640 0.053 0.000 0.208 26 D C 1.287 177.618 176.300 0.051 0.000 0.977 26 D CA 2.407 56.443 54.000 0.058 0.000 0.871 26 D CB 0.145 40.968 40.800 0.040 0.000 0.925 26 D HN 0.013 8.431 8.370 0.080 0.000 0.485 27 E N -2.829 117.406 120.200 0.059 0.000 2.502 27 E HA -0.111 4.211 4.350 -0.046 0.000 0.194 27 E C 1.195 177.800 176.600 0.009 0.000 1.062 27 E CA 0.960 57.327 56.400 -0.056 0.000 0.867 27 E CB -0.942 28.531 29.700 -0.379 0.000 0.888 27 E HN -0.048 8.332 8.360 0.109 0.045 0.510 28 D N -0.505 119.977 120.400 0.137 0.000 2.239 28 D HA -0.294 4.487 4.640 0.235 0.000 0.202 28 D C 1.713 178.077 176.300 0.108 0.000 0.993 28 D CA 3.244 57.354 54.000 0.183 0.000 0.874 28 D CB -0.970 39.966 40.800 0.227 0.000 0.922 28 D HN 0.334 8.575 8.370 0.139 0.212 0.464 29 D N 0.510 120.947 120.400 0.062 0.000 2.228 29 D HA -0.192 4.481 4.640 0.055 0.000 0.203 29 D C 1.140 177.434 176.300 -0.010 0.000 0.988 29 D CA 2.565 56.585 54.000 0.033 0.000 0.864 29 D CB 0.245 41.056 40.800 0.018 0.000 0.928 29 D HN -0.517 7.849 8.370 0.056 0.038 0.469 30 K N -2.964 117.416 120.400 -0.033 0.000 2.758 30 K HA 0.216 4.476 4.320 -0.100 0.000 0.208 30 K C -1.721 174.807 176.600 -0.119 0.000 1.091 30 K CA -1.035 55.205 56.287 -0.078 0.000 1.059 30 K CB 0.467 32.950 32.500 -0.029 0.000 0.801 30 K HN -0.061 8.019 8.250 -0.025 0.155 0.470 31 L N -0.184 120.972 121.223 -0.111 0.000 2.326 31 L HA -0.109 4.219 4.340 -0.019 0.000 0.278 31 L C -0.692 175.809 176.870 -0.614 0.000 1.092 31 L CA -0.232 54.510 54.840 -0.164 0.000 0.810 31 L CB 1.012 43.077 42.059 0.009 0.000 1.153 31 L HN -0.214 7.803 8.230 -0.071 0.169 0.439 32 L N 3.148 123.979 121.223 -0.654 0.000 2.352 32 L HA 0.276 3.977 4.340 -1.064 0.000 0.269 32 L C -1.489 175.018 176.870 -0.605 0.000 1.034 32 L CA -0.655 53.632 54.840 -0.921 0.000 0.806 32 L CB 2.407 43.643 42.059 -1.372 0.000 1.244 32 L HN 0.626 8.462 8.230 -0.457 0.120 0.447 33 F N -1.582 118.355 119.950 -0.021 0.000 2.467 33 F HA 0.670 5.490 4.527 0.085 -0.242 0.336 33 F C -0.148 175.873 175.800 0.367 0.000 1.123 33 F CA -3.155 54.911 58.000 0.111 0.000 0.964 33 F CB 1.562 40.547 39.000 -0.024 0.000 1.136 33 F HN -0.387 7.673 8.300 -0.400 0.000 0.447 34 C N 4.146 123.767 119.300 0.535 0.000 2.527 34 C HA 0.292 5.163 4.460 0.339 -0.208 0.396 34 C C 0.178 175.280 174.990 0.186 0.000 1.289 34 C CA -1.076 58.143 59.018 0.335 0.000 2.047 34 C CB 1.469 29.345 27.740 0.226 0.000 2.568 34 C HN 0.102 8.626 8.230 0.489 0.000 0.573 35 D N 6.013 126.472 120.400 0.098 0.000 3.060 35 D HA 0.075 4.764 4.640 0.081 0.000 0.245 35 D C -0.580 175.731 176.300 0.019 0.000 1.274 35 D CA 0.179 54.216 54.000 0.061 0.000 0.864 35 D CB -1.179 39.648 40.800 0.046 0.000 1.073 35 D HN 0.072 8.471 8.370 0.048 0.000 0.473 36 G N -1.989 106.825 108.800 0.025 0.000 2.593 36 G HA2 -0.062 3.900 3.960 0.003 0.000 0.189 36 G HA3 -0.062 3.890 3.960 -0.014 0.000 0.189 36 G C -0.381 174.531 174.900 0.020 0.000 1.560 36 G CA 0.473 45.577 45.100 0.006 0.000 0.648 36 G HN -0.090 8.133 8.290 0.053 0.099 1.097 37 C N -0.646 118.681 119.300 0.045 0.000 3.642 37 C HA 0.401 4.882 4.460 0.036 0.000 0.305 37 C C -0.748 174.287 174.990 0.074 0.000 1.492 37 C CA -1.943 57.108 59.018 0.056 0.000 1.809 37 C CB 1.796 29.577 27.740 0.069 0.000 2.639 37 C HN -0.610 7.656 8.230 0.059 0.000 0.672 38 D N 1.990 122.444 120.400 0.091 0.000 2.737 38 D HA -0.444 4.396 4.640 0.110 -0.134 0.238 38 D C -1.611 174.756 176.300 0.111 0.000 1.157 38 D CA 1.398 55.448 54.000 0.084 0.000 0.694 38 D CB -0.837 39.973 40.800 0.017 0.000 1.021 38 D HN -0.240 8.186 8.370 0.093 0.000 0.420 39 D N -2.236 118.287 120.400 0.205 0.000 2.549 39 D HA 0.118 4.819 4.640 0.102 0.000 0.270 39 D C -1.327 175.093 176.300 0.201 0.000 1.181 39 D CA -0.690 53.423 54.000 0.188 0.000 1.070 39 D CB 3.509 44.488 40.800 0.299 0.000 1.154 39 D HN -0.316 8.211 8.370 0.263 0.000 0.602 40 N N -1.624 117.052 118.700 -0.040 0.000 2.399 40 N HA 0.818 5.852 4.740 0.076 -0.248 0.280 40 N C -1.347 173.885 175.510 -0.464 0.000 1.008 40 N CA -0.389 52.603 53.050 -0.096 0.000 0.894 40 N CB 2.811 41.274 38.487 -0.040 0.000 1.273 40 N HN 0.277 8.529 8.380 -0.212 0.000 0.486 41 Y N -0.142 120.049 120.300 -0.183 0.000 2.421 41 Y HA 0.288 4.643 4.550 -0.324 0.000 0.339 41 Y C -0.258 175.409 175.900 -0.388 0.000 0.996 41 Y CA -0.990 56.950 58.100 -0.267 0.000 1.046 41 Y CB 3.727 42.173 38.460 -0.023 0.000 1.226 41 Y HN -0.132 8.104 8.280 -0.073 0.000 0.445 42 H N 2.557 121.471 119.070 -0.259 0.000 2.548 42 H HA 0.240 4.700 4.556 -0.430 -0.161 0.366 42 H C 1.516 176.579 175.328 -0.442 0.000 1.433 42 H CA -1.031 54.719 56.048 -0.497 0.000 1.443 42 H CB 1.650 30.823 29.762 -0.982 0.000 1.594 42 H HN -0.057 7.956 8.280 -0.445 0.000 0.608 43 I N -4.500 115.900 120.570 -0.283 0.000 3.427 43 I HA 0.017 4.107 4.170 -0.134 0.000 0.288 43 I C -0.163 175.959 176.117 0.008 0.000 1.249 43 I CA 1.542 62.774 61.300 -0.113 0.000 1.421 43 I CB 0.234 38.221 38.000 -0.022 0.000 1.086 43 I HN 0.259 8.262 8.210 -0.345 0.000 0.448 44 F N -5.463 114.521 119.950 0.056 0.000 2.654 44 F HA 0.337 4.887 4.527 0.039 0.000 0.303 44 F C -0.141 175.712 175.800 0.088 0.000 1.099 44 F CA -0.010 58.021 58.000 0.052 0.000 1.270 44 F CB -1.332 37.682 39.000 0.023 0.000 1.024 44 F HN -0.309 7.427 8.300 -0.876 0.038 0.548 45 C N -1.292 117.932 119.300 -0.126 0.000 3.097 45 C HA 0.122 4.622 4.460 0.067 0.000 0.335 45 C C 0.459 175.479 174.990 0.051 0.000 1.283 45 C CA 0.460 59.464 59.018 -0.023 0.000 1.778 45 C CB -0.564 27.109 27.740 -0.112 0.000 2.365 45 C HN -0.179 7.842 8.230 -0.226 0.074 0.627 46 L N -0.852 120.401 121.223 0.050 0.000 2.420 46 L HA 0.049 4.435 4.340 0.076 0.000 0.198 46 L C -0.904 176.004 176.870 0.063 0.000 1.165 46 L CA 0.427 55.310 54.840 0.072 0.000 0.863 46 L CB 0.517 42.634 42.059 0.097 0.000 1.371 46 L HN -0.403 7.835 8.230 0.013 0.000 0.536 47 L N -1.950 119.303 121.223 0.050 0.000 2.973 47 L HA 0.269 4.702 4.340 0.049 -0.063 0.254 47 L C -2.004 174.882 176.870 0.026 0.000 0.947 47 L CA -1.299 53.566 54.840 0.041 0.000 1.064 47 L CB 1.545 43.626 42.059 0.037 0.000 1.534 47 L HN -0.091 8.166 8.230 0.045 0.000 0.504 48 P HA 0.352 4.797 4.420 0.043 0.000 0.271 48 P C -2.228 175.108 177.300 0.059 0.000 1.218 48 P CA -1.531 61.595 63.100 0.042 0.000 0.780 48 P CB -0.571 31.150 31.700 0.035 0.000 0.901 49 P HA 0.001 4.466 4.420 0.075 0.000 0.273 49 P C -1.249 176.093 177.300 0.070 0.000 1.250 49 P CA -0.698 62.448 63.100 0.076 0.000 0.793 49 P CB 0.752 32.510 31.700 0.097 0.000 1.011 50 L N -1.305 119.955 121.223 0.060 0.000 2.322 50 L HA 0.435 4.808 4.340 0.054 0.000 0.269 50 L C -0.605 176.288 176.870 0.038 0.000 1.012 50 L CA -3.401 51.465 54.840 0.044 0.000 0.815 50 L CB 1.185 43.255 42.059 0.018 0.000 1.295 50 L HN 0.080 8.231 8.230 0.052 0.111 0.438 51 P HA -0.023 4.416 4.420 0.032 0.000 0.217 51 P C -1.341 175.966 177.300 0.012 0.000 1.151 51 P CA 1.440 64.554 63.100 0.023 0.000 0.828 51 P CB 0.468 32.178 31.700 0.016 0.000 0.788 52 E N -5.944 114.247 120.200 -0.015 0.000 2.388 52 E HA 0.019 4.351 4.350 -0.030 0.000 0.269 52 E C -2.402 174.139 176.600 -0.097 0.000 1.172 52 E CA -1.526 54.849 56.400 -0.041 0.000 0.887 52 E CB 0.476 30.160 29.700 -0.027 0.000 1.544 52 E HN -0.645 7.703 8.360 -0.020 0.000 0.451 53 I N 1.499 121.994 120.570 -0.126 0.000 2.826 53 I HA -0.048 3.946 4.170 -0.294 0.000 0.295 53 I C -0.873 175.165 176.117 -0.132 0.000 1.213 53 I CA -1.124 60.062 61.300 -0.189 0.000 1.436 53 I CB -1.073 36.824 38.000 -0.173 0.000 1.348 53 I HN 0.154 8.305 8.210 -0.098 0.000 0.570 54 P HA 0.042 4.458 4.420 -0.008 0.000 0.274 54 P C -0.745 176.551 177.300 -0.008 0.000 1.260 54 P CA -0.576 62.502 63.100 -0.036 0.000 0.793 54 P CB 0.673 32.398 31.700 0.041 0.000 1.048 55 R N 0.513 121.031 120.500 0.030 0.000 2.015 55 R HA 0.031 4.381 4.340 0.018 0.000 0.212 55 R C 1.451 177.781 176.300 0.051 0.000 1.304 55 R CA 0.348 56.466 56.100 0.031 0.000 1.040 55 R CB -0.399 29.918 30.300 0.028 0.000 0.915 55 R HN 0.115 8.412 8.270 0.047 0.000 0.465 56 G N 0.245 109.082 108.800 0.061 0.000 2.522 56 G HA2 -0.048 3.946 3.960 0.056 0.000 0.223 56 G HA3 -0.048 3.947 3.960 0.058 0.000 0.223 56 G C -0.441 174.518 174.900 0.099 0.000 1.565 56 G CA -0.806 44.334 45.100 0.066 0.000 1.053 56 G HN -0.252 8.072 8.290 0.057 0.000 0.547 57 I N 1.093 121.719 120.570 0.094 0.000 2.441 57 I HA -0.127 4.130 4.170 0.146 0.000 0.287 57 I C -0.807 175.408 176.117 0.162 0.000 1.049 57 I CA 0.205 61.576 61.300 0.118 0.000 1.381 57 I CB 0.368 38.409 38.000 0.068 0.000 1.409 57 I HN -0.055 8.196 8.210 0.068 0.000 0.523 58 W N 7.974 129.276 121.300 0.004 0.000 2.632 58 W HA 0.275 4.922 4.660 -0.020 0.000 0.328 58 W C -2.358 174.155 176.519 -0.011 0.000 1.044 58 W CA -0.920 56.417 57.345 -0.014 0.000 1.225 58 W CB 2.728 32.169 29.460 -0.032 0.000 1.396 58 W HN 0.097 8.474 8.180 0.328 0.000 0.499 59 R N 4.237 124.127 120.500 -1.016 0.000 2.873 59 R HA 0.437 4.449 4.340 -0.547 0.000 0.264 59 R C -1.253 173.940 176.300 -1.845 0.000 1.026 59 R CA -1.525 53.985 56.100 -0.982 0.000 1.002 59 R CB 3.659 33.641 30.300 -0.530 0.000 1.174 59 R HN 0.074 7.609 8.270 -1.225 0.000 0.488 60 C N -0.004 118.663 119.300 -1.054 0.000 2.351 60 C HA 0.605 4.361 4.460 -1.173 0.000 0.359 60 C C 0.307 174.962 174.990 -0.559 0.000 1.193 60 C CA -3.916 54.577 59.018 -0.874 0.000 2.270 60 C CB 0.507 27.933 27.740 -0.524 0.000 2.369 60 C HN 0.279 8.153 8.230 -0.594 0.000 0.553 61 P HA -0.255 4.014 4.420 -0.252 0.000 0.223 61 P C 0.972 178.151 177.300 -0.201 0.000 1.151 61 P CA 1.684 64.618 63.100 -0.277 0.000 0.787 61 P CB 0.324 31.898 31.700 -0.209 0.000 0.788 62 K N -2.930 117.346 120.400 -0.206 0.000 2.365 62 K HA -0.122 4.159 4.320 -0.064 0.000 0.199 62 K C 0.315 176.867 176.600 -0.079 0.000 1.045 62 K CA 2.309 58.542 56.287 -0.090 0.000 0.962 62 K CB -0.602 31.896 32.500 -0.002 0.000 0.759 62 K HN 0.126 8.150 8.250 -0.320 0.035 0.469 63 C N -2.047 117.177 119.300 -0.125 0.000 2.487 63 C HA 0.141 4.561 4.460 -0.067 0.000 0.311 63 C C 1.772 176.692 174.990 -0.116 0.000 1.367 63 C CA 1.412 60.368 59.018 -0.103 0.000 1.865 63 C CB 1.420 29.093 27.740 -0.110 0.000 2.277 63 C HN -0.677 7.279 8.230 -0.189 0.160 0.521 64 I N 0.962 121.435 120.570 -0.162 0.000 2.202 64 I HA -0.509 3.583 4.170 -0.129 0.000 0.242 64 I C 1.456 177.511 176.117 -0.104 0.000 1.091 64 I CA 4.996 66.208 61.300 -0.146 0.000 1.368 64 I CB 0.016 37.902 38.000 -0.191 0.000 1.058 64 I HN -0.010 8.073 8.210 -0.212 0.000 0.410 65 L N -2.738 118.425 121.223 -0.101 0.000 2.362 65 L HA -0.349 3.951 4.340 -0.066 0.000 0.219 65 L C 1.600 178.437 176.870 -0.054 0.000 1.134 65 L CA 2.052 56.849 54.840 -0.071 0.000 0.807 65 L CB -0.903 41.116 42.059 -0.066 0.000 0.927 65 L HN -0.302 7.747 8.230 -0.122 0.107 0.447 66 A N -1.938 120.849 122.820 -0.056 0.000 1.901 66 A HA -0.060 4.240 4.320 -0.034 0.000 0.210 66 A C 1.002 178.563 177.584 -0.038 0.000 1.208 66 A CA 1.697 53.709 52.037 -0.041 0.000 0.644 66 A CB 0.179 19.157 19.000 -0.037 0.000 0.863 66 A HN -0.799 7.130 8.150 -0.070 0.179 0.454 67 E N -2.317 117.855 120.200 -0.046 0.000 2.208 67 E HA -0.214 4.119 4.350 -0.028 0.000 0.193 67 E C 2.030 178.609 176.600 -0.035 0.000 0.988 67 E CA 1.699 58.076 56.400 -0.038 0.000 0.828 67 E CB -0.024 29.649 29.700 -0.045 0.000 0.763 67 E HN -0.079 8.246 8.360 -0.057 0.000 0.478 68 C N -0.192 119.082 119.300 -0.044 0.000 2.388 68 C HA -0.259 4.178 4.460 -0.039 0.000 0.277 68 C C 0.240 175.212 174.990 -0.031 0.000 1.210 68 C CA 2.513 61.507 59.018 -0.040 0.000 1.743 68 C CB 0.174 27.886 27.740 -0.047 0.000 2.047 68 C HN 0.245 8.319 8.230 -0.053 0.123 0.458 69 K N -0.923 119.460 120.400 -0.030 0.000 2.640 69 K HA 0.162 4.467 4.320 -0.025 0.000 0.245 69 K C -1.878 174.708 176.600 -0.023 0.000 0.962 69 K CA -0.849 55.423 56.287 -0.026 0.000 0.896 69 K CB -0.335 32.149 32.500 -0.026 0.000 1.147 69 K HN -0.346 7.885 8.250 -0.033 0.000 0.445 70 Q N 3.676 123.464 119.800 -0.021 0.000 2.413 70 Q HA 0.367 4.696 4.340 -0.018 0.000 0.276 70 Q C -1.840 174.149 176.000 -0.019 0.000 1.099 70 Q CA -2.327 53.466 55.803 -0.017 0.000 0.814 70 Q CB 0.240 28.971 28.738 -0.012 0.000 1.379 70 Q HN 0.078 8.336 8.270 -0.020 0.000 0.436 71 P HA 0.213 4.619 4.420 -0.024 0.000 0.273 71 P C -1.650 175.638 177.300 -0.019 0.000 1.250 71 P CA -1.439 61.649 63.100 -0.020 0.000 0.793 71 P CB -0.727 30.963 31.700 -0.016 0.000 1.011 72 P HA 0.086 4.484 4.420 -0.037 0.000 0.259 72 P C -1.439 175.856 177.300 -0.007 0.000 1.635 72 P CA 0.577 63.661 63.100 -0.027 0.000 1.199 72 P CB -1.126 30.551 31.700 -0.038 0.000 1.850 73 E N 1.315 121.519 120.200 0.007 0.000 3.242 73 E HA 0.030 4.390 4.350 0.017 0.000 0.122 73 E C -1.579 175.029 176.600 0.013 0.000 0.893 73 E CA 1.072 57.478 56.400 0.011 0.000 1.520 73 E CB 0.872 30.571 29.700 -0.002 0.000 1.004 73 E HN 0.181 8.523 8.360 0.011 0.024 0.373 74 A N -0.689 122.157 122.820 0.042 0.000 2.709 74 A HA 0.202 4.516 4.320 -0.010 0.000 0.241 74 A C -1.281 176.362 177.584 0.098 0.000 0.879 74 A CA 0.209 52.265 52.037 0.031 0.000 1.120 74 A CB 0.368 19.378 19.000 0.017 0.000 1.226 74 A HN 0.009 8.199 8.150 0.068 0.000 0.468 75 F N 0.291 120.190 119.950 -0.084 0.000 2.458 75 F HA 0.250 4.731 4.527 -0.077 0.000 0.336 75 F C -0.459 175.267 175.800 -0.124 0.000 1.114 75 F CA -0.673 57.278 58.000 -0.082 0.000 0.987 75 F CB 1.677 40.646 39.000 -0.052 0.000 1.130 75 F HN -0.443 7.955 8.300 0.163 0.000 0.458 76 G N 5.401 113.796 108.800 -0.675 0.000 2.539 76 G HA2 0.027 3.688 3.960 -0.499 0.000 0.138 76 G HA3 0.027 3.611 3.960 -0.627 0.000 0.138 76 G C -1.924 172.668 174.900 -0.512 0.000 1.148 76 G CA -0.265 44.472 45.100 -0.604 0.000 1.057 76 G HN -0.091 7.672 8.290 -0.878 0.000 0.511 77 F N 0.606 120.429 119.950 -0.211 0.000 2.480 77 F HA 0.452 4.864 4.527 -0.193 0.000 0.329 77 F C -0.087 175.645 175.800 -0.113 0.000 1.091 77 F CA -0.976 56.928 58.000 -0.160 0.000 0.972 77 F CB 0.941 39.875 39.000 -0.110 0.000 1.150 77 F HN -0.257 7.202 8.300 -1.400 0.000 0.467 78 E N 2.196 122.471 120.200 0.126 0.000 2.410 78 E HA -0.063 4.294 4.350 0.013 0.000 0.255 78 E C 0.117 176.811 176.600 0.157 0.000 1.194 78 E CA -0.023 56.424 56.400 0.077 0.000 0.955 78 E CB 0.672 30.394 29.700 0.037 0.000 0.988 78 E HN 0.050 8.473 8.360 0.105 0.000 0.461 79 Q N -0.429 119.426 119.800 0.091 0.000 2.396 79 Q HA -0.066 4.360 4.340 0.142 0.000 0.221 79 Q C -0.819 175.218 176.000 0.062 0.000 1.025 79 Q CA -0.096 55.762 55.803 0.091 0.000 0.946 79 Q CB 0.846 29.615 28.738 0.053 0.000 1.224 79 Q HN 0.134 8.434 8.270 0.050 0.000 0.539 80 A N 2.408 125.255 122.820 0.046 0.000 2.363 80 A HA 0.346 4.681 4.320 0.025 0.000 0.296 80 A C -0.589 177.009 177.584 0.024 0.000 1.237 80 A CA -0.730 51.322 52.037 0.025 0.000 0.773 80 A CB 0.651 19.653 19.000 0.004 0.000 1.153 80 A HN 0.196 8.376 8.150 0.051 0.000 0.473 81 T N 2.290 116.862 114.554 0.029 0.000 2.856 81 T HA -0.270 4.097 4.350 0.029 0.000 0.329 81 T C 0.440 175.159 174.700 0.033 0.000 1.094 81 T CA 0.449 62.569 62.100 0.033 0.000 1.112 81 T CB 0.758 69.651 68.868 0.042 0.000 1.009 81 T HN 0.068 8.326 8.240 0.029 0.000 0.550 82 Q N 3.528 123.348 119.800 0.033 0.000 2.312 82 Q HA 0.058 4.404 4.340 0.011 0.000 0.236 82 Q C 0.232 176.255 176.000 0.038 0.000 0.965 82 Q CA -0.145 55.672 55.803 0.023 0.000 0.894 82 Q CB 0.887 29.634 28.738 0.015 0.000 1.225 82 Q HN 0.128 8.418 8.270 0.033 0.000 0.478 83 E N -0.156 120.041 120.200 -0.004 0.000 2.447 83 E HA -0.166 4.169 4.350 -0.025 0.000 0.259 83 E C -0.591 176.009 176.600 0.000 0.000 1.196 83 E CA 0.453 56.817 56.400 -0.060 0.000 0.995 83 E CB 0.652 30.251 29.700 -0.169 0.000 0.974 83 E HN 0.021 8.368 8.360 -0.022 0.000 0.465 84 Y N -2.953 117.347 120.300 0.001 0.000 2.409 84 Y HA 0.283 4.835 4.550 0.003 0.000 0.339 84 Y C -0.394 175.508 175.900 0.003 0.000 1.033 84 Y CA -0.973 57.129 58.100 0.002 0.000 1.094 84 Y CB 0.726 39.188 38.460 0.003 0.000 1.210 84 Y HN 0.024 7.891 8.280 -0.689 0.000 0.456 85 S N 3.127 118.904 115.700 0.128 0.000 2.543 85 S HA 0.263 4.734 4.470 0.002 0.000 0.299 85 S C -0.328 174.345 174.600 0.121 0.000 1.125 85 S CA -0.330 57.910 58.200 0.067 0.000 1.098 85 S CB -0.025 63.195 63.200 0.034 0.000 1.063 85 S HN 0.367 8.769 8.310 0.153 0.000 0.493 86 L N 3.178 124.496 121.223 0.158 0.000 2.470 86 L HA 0.076 4.485 4.340 0.115 0.000 0.219 86 L C -0.631 176.286 176.870 0.078 0.000 1.071 86 L CA -0.057 54.867 54.840 0.140 0.000 0.850 86 L CB 0.543 42.724 42.059 0.202 0.000 1.040 86 L HN 0.175 8.494 8.230 0.148 0.000 0.475 87 S N -0.812 114.922 115.700 0.057 0.000 3.530 87 S HA -0.190 4.293 4.470 0.021 0.000 0.472 87 S C -0.738 173.883 174.600 0.035 0.000 0.818 87 S CA 0.272 58.492 58.200 0.033 0.000 1.367 87 S CB -0.320 62.896 63.200 0.027 0.000 0.912 87 S HN -0.123 8.220 8.310 0.055 0.000 0.672 88 G N 0.340 109.162 108.800 0.037 0.000 2.823 88 G HA2 -0.131 3.844 3.960 0.024 0.000 0.235 88 G HA3 -0.131 3.849 3.960 0.034 0.000 0.235 88 G C -3.060 171.865 174.900 0.042 0.000 3.696 88 G CA -0.667 44.453 45.100 0.034 0.000 0.652 88 G HN -0.330 7.981 8.290 0.035 0.000 0.431 89 P HA 0.083 4.537 4.420 0.057 0.000 0.271 89 P C -0.225 177.093 177.300 0.031 0.000 1.216 89 P CA -0.469 62.653 63.100 0.038 0.000 0.776 89 P CB 0.432 32.145 31.700 0.021 0.000 0.881 90 S N 0.504 116.225 115.700 0.035 0.000 3.654 90 S HA -0.173 4.313 4.470 0.027 0.000 0.640 90 S C -0.917 173.696 174.600 0.022 0.000 2.223 90 S CA 0.298 58.513 58.200 0.026 0.000 2.391 90 S CB -0.051 63.160 63.200 0.019 0.000 0.328 90 S HN 0.088 8.425 8.310 0.046 0.000 1.790 91 S N -0.257 115.453 115.700 0.016 0.000 2.584 91 S HA 0.146 4.624 4.470 0.014 0.000 0.282 91 S C -1.204 173.402 174.600 0.010 0.000 1.138 91 S CA 0.854 59.063 58.200 0.014 0.000 0.987 91 S CB 0.902 64.110 63.200 0.013 0.000 1.137 91 S HN 0.141 8.460 8.310 0.015 0.000 0.457 92 G N 0.000 108.805 108.800 0.009 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 92 G CA 0.000 45.104 45.100 0.007 0.000 0.502 92 G HN 0.000 8.296 8.290 0.010 0.000 0.925