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 1z8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKLNLKKSF QKDFDKLLLN GFDDSVLNEV ILTLRKKEPL DPQFQDHALK DATA SEQUENCE GKWKPFRECH IKPDVLLVYL VKDDELILLR LGSHSELF 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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 L N -0.551 120.661 121.223 -0.017 0.000 2.472 2 L HA 0.030 4.363 4.340 -0.011 0.000 0.273 2 L C -0.234 176.622 176.870 -0.023 0.000 1.254 2 L CA -0.430 54.401 54.840 -0.016 0.000 0.823 2 L CB 0.326 42.378 42.059 -0.011 0.000 1.096 2 L HN 0.008 8.228 8.230 -0.018 0.000 0.521 3 K N 0.133 120.521 120.400 -0.019 0.000 2.154 3 K HA -0.024 4.280 4.320 -0.027 0.000 0.264 3 K C -1.233 175.346 176.600 -0.035 0.000 1.008 3 K CA -0.489 55.783 56.287 -0.025 0.000 0.937 3 K CB 1.381 33.870 32.500 -0.018 0.000 1.002 3 K HN 0.098 8.340 8.250 -0.013 0.000 0.469 4 L N 1.058 122.253 121.223 -0.046 0.000 2.354 4 L HA 0.259 4.681 4.340 -0.072 -0.125 0.269 4 L C -1.713 175.118 176.870 -0.064 0.000 1.005 4 L CA -0.394 54.405 54.840 -0.069 0.000 0.819 4 L CB 3.100 45.106 42.059 -0.088 0.000 1.311 4 L HN 0.109 8.314 8.230 -0.041 0.000 0.423 5 N N 2.589 121.240 118.700 -0.081 0.000 2.697 5 N HA 0.266 4.975 4.740 -0.052 0.000 0.272 5 N C -2.063 173.387 175.510 -0.100 0.000 1.381 5 N CA -1.664 51.347 53.050 -0.065 0.000 0.797 5 N CB 2.808 41.274 38.487 -0.035 0.000 1.523 5 N HN 0.077 8.396 8.380 -0.102 0.000 0.518 6 L N -0.712 120.481 121.223 -0.050 0.000 2.455 6 L HA 0.290 4.694 4.340 -0.089 -0.117 0.264 6 L C -0.882 176.009 176.870 0.035 0.000 0.968 6 L CA -0.442 54.390 54.840 -0.013 0.000 0.827 6 L CB 3.679 45.771 42.059 0.054 0.000 1.317 6 L HN 0.294 8.508 8.230 -0.028 0.000 0.407 7 K N 1.954 122.399 120.400 0.075 0.000 2.245 7 K HA 0.387 4.736 4.320 0.049 0.000 0.234 7 K C -0.285 176.366 176.600 0.084 0.000 1.021 7 K CA -2.467 53.861 56.287 0.069 0.000 0.898 7 K CB 1.646 34.182 32.500 0.060 0.000 1.163 7 K HN 0.136 8.449 8.250 0.104 0.000 0.459 8 K N 1.060 121.491 120.400 0.052 0.000 2.152 8 K HA -0.339 4.000 4.320 0.033 0.000 0.206 8 K C 2.317 178.938 176.600 0.035 0.000 1.048 8 K CA 3.406 59.715 56.287 0.037 0.000 0.933 8 K CB -0.139 32.376 32.500 0.026 0.000 0.721 8 K HN 0.482 8.759 8.250 0.045 0.000 0.447 9 S N -0.727 114.998 115.700 0.041 0.000 2.335 9 S HA -0.231 4.237 4.470 -0.005 0.000 0.217 9 S C 1.737 176.368 174.600 0.053 0.000 1.032 9 S CA 3.543 61.755 58.200 0.021 0.000 0.985 9 S CB -0.233 62.958 63.200 -0.015 0.000 0.896 9 S HN -0.309 8.001 8.310 0.045 0.026 0.445 10 F N 2.408 122.335 119.950 -0.038 0.000 2.202 10 F HA -0.377 4.141 4.527 -0.015 0.000 0.301 10 F C 1.578 177.389 175.800 0.019 0.000 1.082 10 F CA 3.108 61.103 58.000 -0.009 0.000 1.313 10 F CB 0.132 39.131 39.000 -0.001 0.000 1.024 10 F HN -0.425 8.015 8.300 0.234 0.000 0.495 11 Q N -2.502 117.339 119.800 0.069 0.000 2.084 11 Q HA -0.397 3.913 4.340 -0.049 0.000 0.202 11 Q C 2.383 178.343 176.000 -0.066 0.000 0.978 11 Q CA 3.461 59.252 55.803 -0.019 0.000 0.844 11 Q CB -0.212 28.532 28.738 0.010 0.000 0.898 11 Q HN -0.021 8.312 8.270 0.138 0.019 0.426 12 K N -3.256 117.109 120.400 -0.058 0.000 2.361 12 K HA -0.112 4.175 4.320 -0.055 0.000 0.196 12 K C 1.060 177.590 176.600 -0.117 0.000 1.039 12 K CA 1.628 57.876 56.287 -0.066 0.000 1.001 12 K CB -0.086 32.389 32.500 -0.041 0.000 0.795 12 K HN -0.773 7.371 8.250 -0.033 0.087 0.495 13 D N -1.426 118.870 120.400 -0.174 0.000 2.354 13 D HA -0.016 4.491 4.640 -0.221 0.000 0.209 13 D C -0.102 175.938 176.300 -0.434 0.000 1.015 13 D CA 1.507 55.350 54.000 -0.262 0.000 0.867 13 D CB 0.500 41.172 40.800 -0.213 0.000 0.933 13 D HN -0.037 8.081 8.370 -0.157 0.157 0.520 14 F N -0.420 119.160 119.950 -0.616 0.000 2.202 14 F HA -0.019 4.057 4.527 -0.751 0.000 0.279 14 F C 0.476 176.030 175.800 -0.409 0.000 1.077 14 F CA 2.567 60.165 58.000 -0.670 0.000 1.193 14 F CB 1.948 40.465 39.000 -0.805 0.000 1.090 14 F HN -0.495 7.596 8.300 -0.268 0.048 0.516 15 D N -2.206 118.298 120.400 0.172 0.000 2.301 15 D HA -0.051 4.627 4.640 0.064 0.000 0.206 15 D C 1.916 178.202 176.300 -0.024 0.000 0.979 15 D CA 2.274 56.336 54.000 0.103 0.000 0.874 15 D CB 0.368 41.258 40.800 0.151 0.000 0.968 15 D HN -0.503 7.977 8.370 0.184 0.000 0.510 16 K N -1.441 118.928 120.400 -0.052 0.000 2.366 16 K HA -0.119 4.183 4.320 -0.029 0.000 0.198 16 K C 0.838 177.393 176.600 -0.075 0.000 1.044 16 K CA 1.974 58.230 56.287 -0.052 0.000 0.973 16 K CB -0.471 32.002 32.500 -0.046 0.000 0.767 16 K HN -0.521 7.697 8.250 -0.054 0.000 0.475 17 L N -2.668 118.464 121.223 -0.151 0.000 2.249 17 L HA -0.060 4.227 4.340 -0.088 0.000 0.207 17 L C 1.621 178.431 176.870 -0.100 0.000 1.090 17 L CA 1.957 56.694 54.840 -0.172 0.000 0.802 17 L CB -0.102 41.744 42.059 -0.354 0.000 0.947 17 L HN -0.486 7.585 8.230 -0.199 0.040 0.453 18 L N -0.409 120.723 121.223 -0.152 0.000 2.013 18 L HA -0.319 4.165 4.340 0.239 0.000 0.212 18 L C 1.996 178.917 176.870 0.084 0.000 1.073 18 L CA 3.281 58.140 54.840 0.030 0.000 0.753 18 L CB -0.866 41.173 42.059 -0.032 0.000 0.890 18 L HN -0.532 7.557 8.230 -0.235 0.000 0.432 19 L N -8.839 112.401 121.223 0.028 0.000 2.599 19 L HA 0.066 4.428 4.340 0.036 0.000 0.230 19 L C 0.250 177.138 176.870 0.030 0.000 1.141 19 L CA 1.110 55.967 54.840 0.029 0.000 0.877 19 L CB -0.835 41.232 42.059 0.014 0.000 1.009 19 L HN -0.583 7.646 8.230 -0.002 0.000 0.447 20 N N 0.563 119.286 118.700 0.039 0.000 2.378 20 N HA 0.077 4.832 4.740 0.025 0.000 0.243 20 N C -0.087 175.460 175.510 0.061 0.000 1.137 20 N CA -0.252 52.820 53.050 0.037 0.000 0.862 20 N CB 0.235 38.733 38.487 0.019 0.000 1.116 20 N HN -0.185 7.984 8.380 0.042 0.236 0.499 21 G N -2.075 106.764 108.800 0.066 0.000 2.132 21 G HA2 -0.385 3.592 3.960 0.028 0.000 0.228 21 G HA3 -0.385 3.600 3.960 0.041 0.000 0.228 21 G C -1.215 173.733 174.900 0.079 0.000 1.000 21 G CA -0.080 45.051 45.100 0.053 0.000 0.693 21 G HN -0.038 8.188 8.290 0.059 0.100 0.515 22 F N 0.697 120.621 119.950 -0.043 0.000 2.421 22 F HA 0.117 4.617 4.527 -0.046 0.000 0.337 22 F C -1.407 174.357 175.800 -0.060 0.000 1.105 22 F CA -1.346 56.620 58.000 -0.056 0.000 1.049 22 F CB 2.533 41.486 39.000 -0.079 0.000 1.139 22 F HN -0.861 7.563 8.300 0.207 0.000 0.479 23 D N 6.415 126.317 120.400 -0.831 0.000 2.367 23 D HA -0.089 4.401 4.640 -0.248 0.000 0.255 23 D C 0.103 176.205 176.300 -0.331 0.000 1.300 23 D CA -0.344 53.344 54.000 -0.521 0.000 0.959 23 D CB 0.172 40.666 40.800 -0.510 0.000 1.064 23 D HN 0.318 7.947 8.370 -1.235 0.000 0.509 24 D N 6.573 126.981 120.400 0.014 0.000 2.350 24 D HA -0.284 4.529 4.640 0.288 0.000 0.216 24 D C 0.935 177.254 176.300 0.032 0.000 0.968 24 D CA 1.857 55.929 54.000 0.119 0.000 0.894 24 D CB -0.369 40.476 40.800 0.076 0.000 0.909 24 D HN -0.149 8.224 8.370 0.005 0.000 0.520 25 S N -1.398 114.284 115.700 -0.031 0.000 2.453 25 S HA -0.169 4.294 4.470 -0.012 0.000 0.231 25 S C 1.410 175.993 174.600 -0.030 0.000 1.005 25 S CA 2.297 60.478 58.200 -0.031 0.000 0.949 25 S CB 0.351 63.523 63.200 -0.047 0.000 0.774 25 S HN -0.422 8.025 8.310 -0.071 -0.179 0.510 26 V N 1.001 120.882 119.914 -0.055 0.000 2.878 26 V HA -0.051 4.053 4.120 -0.026 0.000 0.250 26 V C 1.002 177.117 176.094 0.035 0.000 1.075 26 V CA 1.370 63.650 62.300 -0.033 0.000 1.096 26 V CB 0.544 32.307 31.823 -0.100 0.000 0.724 26 V HN -0.707 7.285 8.190 -0.106 0.135 0.467 27 L N -0.825 120.453 121.223 0.091 0.000 2.083 27 L HA -0.338 4.034 4.340 0.054 0.000 0.209 27 L C 1.310 178.179 176.870 -0.002 0.000 1.083 27 L CA 3.489 58.355 54.840 0.043 0.000 0.752 27 L CB -1.167 40.868 42.059 -0.040 0.000 0.899 27 L HN -0.669 7.536 8.230 0.118 0.096 0.433 28 N N -1.129 117.576 118.700 0.008 0.000 2.348 28 N HA -0.277 4.476 4.740 0.022 0.000 0.185 28 N C 1.257 176.777 175.510 0.018 0.000 1.019 28 N CA 2.827 55.886 53.050 0.015 0.000 0.880 28 N CB -0.308 38.188 38.487 0.015 0.000 0.965 28 N HN -0.417 7.959 8.380 0.014 0.012 0.437 29 E N -1.567 118.643 120.200 0.015 0.000 2.075 29 E HA -0.181 4.179 4.350 0.018 0.000 0.190 29 E C 1.093 177.699 176.600 0.011 0.000 0.969 29 E CA 1.958 58.368 56.400 0.016 0.000 0.815 29 E CB 0.581 30.292 29.700 0.019 0.000 0.776 29 E HN -0.596 7.606 8.360 0.015 0.167 0.457 30 V N 0.768 120.686 119.914 0.006 0.000 2.346 30 V HA -0.322 3.775 4.120 -0.038 0.000 0.244 30 V C 1.622 177.716 176.094 -0.000 0.000 1.037 30 V CA 3.506 65.797 62.300 -0.015 0.000 1.029 30 V CB 0.161 31.976 31.823 -0.014 0.000 0.663 30 V HN -0.877 7.321 8.190 0.014 0.000 0.454 31 I N -0.747 119.839 120.570 0.026 0.000 2.756 31 I HA -0.349 3.895 4.170 0.124 0.000 0.262 31 I C 1.674 177.832 176.117 0.069 0.000 1.225 31 I CA 3.027 64.380 61.300 0.088 0.000 1.472 31 I CB -0.424 37.651 38.000 0.124 0.000 1.094 31 I HN 0.424 8.528 8.210 0.008 0.111 0.454 32 L N -2.181 119.064 121.223 0.037 0.000 2.270 32 L HA -0.208 4.155 4.340 0.037 0.000 0.210 32 L C 0.575 177.453 176.870 0.014 0.000 1.104 32 L CA 2.954 57.811 54.840 0.028 0.000 0.804 32 L CB -0.131 41.942 42.059 0.023 0.000 0.937 32 L HN -0.176 7.902 8.230 0.026 0.167 0.450 33 T N -0.343 114.210 114.554 -0.001 0.000 3.035 33 T HA -0.134 4.212 4.350 -0.006 0.000 0.259 33 T C 1.907 176.585 174.700 -0.037 0.000 1.078 33 T CA 3.422 65.512 62.100 -0.018 0.000 1.132 33 T CB 0.394 69.243 68.868 -0.033 0.000 0.900 33 T HN -0.666 7.462 8.240 -0.003 0.110 0.480 34 L N -0.435 120.766 121.223 -0.037 0.000 2.298 34 L HA 0.070 4.357 4.340 -0.088 0.000 0.209 34 L C 0.753 177.607 176.870 -0.026 0.000 1.084 34 L CA 1.363 56.169 54.840 -0.056 0.000 0.816 34 L CB 0.249 42.268 42.059 -0.066 0.000 0.967 34 L HN -0.759 7.460 8.230 -0.019 0.000 0.460 35 R N -3.813 116.694 120.500 0.012 0.000 2.449 35 R HA -0.028 4.313 4.340 0.002 0.000 0.262 35 R C 0.205 176.509 176.300 0.007 0.000 1.006 35 R CA 0.804 56.915 56.100 0.018 0.000 1.104 35 R CB -0.301 30.032 30.300 0.055 0.000 1.206 35 R HN -0.581 7.705 8.270 0.026 0.000 0.538 36 K N -1.699 118.699 120.400 -0.002 0.000 2.354 36 K HA -0.012 4.310 4.320 0.002 0.000 0.210 36 K C 0.086 176.681 176.600 -0.009 0.000 1.184 36 K CA 0.975 57.261 56.287 -0.002 0.000 0.880 36 K CB 1.487 33.988 32.500 0.002 0.000 1.328 36 K HN -0.314 7.835 8.250 -0.009 0.096 0.466 37 K N -6.573 113.818 120.400 -0.015 0.000 1.017 37 K HA -0.058 4.248 4.320 -0.024 0.000 0.067 37 K C -0.557 176.032 176.600 -0.019 0.000 2.385 37 K CA 0.518 56.794 56.287 -0.018 0.000 0.960 37 K CB -0.679 31.814 32.500 -0.011 0.000 2.650 37 K HN -0.428 7.811 8.250 -0.018 0.000 0.312 38 E N 3.489 123.680 120.200 -0.015 0.000 2.292 38 E HA 0.129 4.477 4.350 -0.003 0.000 0.265 38 E C -1.495 175.090 176.600 -0.026 0.000 1.093 38 E CA -2.118 54.276 56.400 -0.010 0.000 0.922 38 E CB 0.325 30.027 29.700 0.003 0.000 1.001 38 E HN -0.160 8.193 8.360 -0.012 0.000 0.444 39 P HA 0.009 4.384 4.420 -0.075 0.000 0.274 39 P C -0.896 176.390 177.300 -0.023 0.000 1.237 39 P CA -0.495 62.581 63.100 -0.040 0.000 0.793 39 P CB 0.705 32.392 31.700 -0.021 0.000 0.977 40 L N 0.768 121.952 121.223 -0.064 0.000 2.456 40 L HA -0.063 4.253 4.340 -0.041 0.000 0.272 40 L C -0.013 176.930 176.870 0.120 0.000 1.189 40 L CA 0.416 55.240 54.840 -0.026 0.000 0.846 40 L CB 0.066 42.043 42.059 -0.137 0.000 1.111 40 L HN -0.089 8.073 8.230 -0.114 0.000 0.475 41 D N 2.635 123.224 120.400 0.316 0.000 2.294 41 D HA 0.306 5.020 4.640 0.124 0.000 0.250 41 D C -0.346 176.075 176.300 0.201 0.000 1.058 41 D CA -1.186 52.945 54.000 0.218 0.000 0.950 41 D CB 1.517 42.394 40.800 0.129 0.000 1.158 41 D HN -0.065 8.640 8.370 0.559 0.000 0.453 42 P HA -0.038 4.653 4.420 0.097 -0.213 0.237 42 P C -0.110 177.220 177.300 0.051 0.000 1.178 42 P CA 1.201 64.347 63.100 0.076 0.000 0.766 42 P CB 0.593 32.322 31.700 0.049 0.000 0.876 43 Q N -2.779 116.995 119.800 -0.044 0.000 2.444 43 Q HA -0.085 4.226 4.340 -0.049 0.000 0.206 43 Q C 0.234 176.100 176.000 -0.225 0.000 0.948 43 Q CA 1.043 56.762 55.803 -0.140 0.000 0.946 43 Q CB -1.494 27.102 28.738 -0.237 0.000 1.027 43 Q HN 0.211 8.377 8.270 -0.058 0.069 0.513 44 F N -0.397 119.520 119.950 -0.055 0.000 2.664 44 F HA 0.129 4.440 4.527 -0.360 0.000 0.301 44 F C -0.729 175.032 175.800 -0.065 0.000 1.126 44 F CA -0.288 57.570 58.000 -0.237 0.000 1.373 44 F CB 0.178 38.998 39.000 -0.299 0.000 1.042 44 F HN -0.843 7.436 8.300 0.110 0.087 0.535 45 Q N -5.360 114.579 119.800 0.232 0.000 2.457 45 Q HA -0.408 4.073 4.340 0.235 0.000 0.283 45 Q C -1.839 174.327 176.000 0.277 0.000 1.234 45 Q CA 0.912 56.880 55.803 0.276 0.000 0.877 45 Q CB -2.423 26.524 28.738 0.348 0.000 1.250 45 Q HN -0.421 7.846 8.270 0.157 0.097 0.481 46 D N -3.787 116.751 120.400 0.229 0.000 2.343 46 D HA 0.005 5.001 4.640 0.198 -0.237 0.255 46 D C -0.374 175.991 176.300 0.107 0.000 1.187 46 D CA -0.234 53.871 54.000 0.176 0.000 0.875 46 D CB 0.450 41.349 40.800 0.166 0.000 1.136 46 D HN -0.229 8.254 8.370 0.212 0.014 0.469 47 H N 2.392 121.504 119.070 0.070 0.000 2.865 47 H HA 0.036 4.603 4.556 0.018 0.000 0.265 47 H C -1.989 173.355 175.328 0.026 0.000 1.477 47 H CA 0.219 56.290 56.048 0.039 0.000 1.157 47 H CB 3.612 33.408 29.762 0.057 0.000 1.858 47 H HN -0.536 7.840 8.280 0.161 0.000 0.594 48 A N -0.758 122.219 122.820 0.262 0.000 2.409 48 A HA 0.584 5.217 4.320 0.119 -0.242 0.262 48 A C -0.332 177.347 177.584 0.158 0.000 1.113 48 A CA -0.111 52.020 52.037 0.157 0.000 0.790 48 A CB 0.736 19.812 19.000 0.125 0.000 1.046 48 A HN 0.077 8.480 8.150 0.422 0.000 0.496 49 L N 3.597 124.931 121.223 0.184 0.000 2.482 49 L HA 0.076 4.519 4.340 0.172 0.000 0.242 49 L C 0.399 177.371 176.870 0.170 0.000 1.210 49 L CA 0.481 55.442 54.840 0.202 0.000 0.819 49 L CB 0.635 42.868 42.059 0.290 0.000 1.203 49 L HN -0.054 8.298 8.230 0.205 0.000 0.495 50 K N -0.985 119.505 120.400 0.149 0.000 2.208 50 K HA 0.315 4.674 4.320 0.066 0.000 0.247 50 K C 0.543 177.165 176.600 0.037 0.000 0.953 50 K CA -0.684 55.650 56.287 0.078 0.000 0.837 50 K CB 1.183 33.712 32.500 0.047 0.000 1.131 50 K HN 0.055 8.406 8.250 0.168 0.000 0.431 51 G N 3.373 112.156 108.800 -0.029 0.000 2.545 51 G HA2 -0.350 3.542 3.960 -0.113 0.000 0.240 51 G HA3 -0.350 3.502 3.960 -0.180 0.000 0.240 51 G C 0.038 174.821 174.900 -0.195 0.000 1.172 51 G CA 0.223 45.245 45.100 -0.130 0.000 0.949 51 G HN 0.281 8.562 8.290 -0.014 0.000 0.574 52 K N 3.997 124.126 120.400 -0.452 0.000 2.432 52 K HA 0.005 4.162 4.320 -0.272 0.000 0.196 52 K C 0.370 176.792 176.600 -0.297 0.000 1.038 52 K CA 0.629 56.607 56.287 -0.516 0.000 0.986 52 K CB 0.166 32.154 32.500 -0.854 0.000 0.782 52 K HN 0.256 8.150 8.250 -0.594 0.000 0.485 53 W N -1.231 120.165 121.300 0.161 0.000 3.121 53 W HA 0.138 5.145 4.660 0.577 0.000 0.441 53 W C -0.521 176.176 176.519 0.296 0.000 0.878 53 W CA -1.782 55.756 57.345 0.321 0.000 2.101 53 W CB -0.593 28.957 29.460 0.150 0.000 1.067 53 W HN -0.492 7.443 8.180 -0.319 0.054 0.834 54 K N 1.633 122.205 120.400 0.288 0.000 2.001 54 K HA -0.050 4.524 4.320 0.136 -0.172 0.208 54 K C -0.071 176.539 176.600 0.017 0.000 1.048 54 K CA 3.446 59.805 56.287 0.120 0.000 0.932 54 K CB -0.913 31.604 32.500 0.027 0.000 0.715 54 K HN -0.339 7.932 8.250 0.203 0.100 0.437 55 P HA 0.067 4.300 4.420 -0.313 0.000 0.237 55 P C -1.550 175.145 177.300 -1.007 0.000 1.723 55 P CA 0.185 62.958 63.100 -0.546 0.000 0.882 55 P CB -1.531 29.783 31.700 -0.642 0.000 1.810 56 F N -1.916 118.062 119.950 0.047 0.000 2.745 56 F HA 0.085 4.584 4.527 -0.047 0.000 0.316 56 F C -2.253 173.509 175.800 -0.064 0.000 1.155 56 F CA -1.032 56.964 58.000 -0.008 0.000 0.937 56 F CB 3.759 42.780 39.000 0.035 0.000 1.361 56 F HN -0.274 7.934 8.300 0.021 0.105 0.472 57 R N -0.636 119.879 120.500 0.025 0.000 2.575 57 R HA 0.626 5.130 4.340 -0.038 -0.187 0.293 57 R C -2.028 174.176 176.300 -0.160 0.000 0.983 57 R CA -1.122 54.877 56.100 -0.168 0.000 0.887 57 R CB 4.087 34.089 30.300 -0.498 0.000 1.184 57 R HN 0.140 8.436 8.270 0.044 0.000 0.445 58 E N 4.854 125.050 120.200 -0.007 0.000 2.232 58 E HA 0.381 4.783 4.350 0.086 0.000 0.264 58 E C -2.108 174.598 176.600 0.178 0.000 0.973 58 E CA -1.853 54.602 56.400 0.092 0.000 0.849 58 E CB 4.405 34.178 29.700 0.122 0.000 1.198 58 E HN 0.411 8.792 8.360 0.036 0.000 0.407 59 C N 1.800 121.228 119.300 0.213 0.000 3.073 59 C HA 0.283 4.861 4.460 0.197 0.000 0.412 59 C C -2.041 172.993 174.990 0.074 0.000 1.040 59 C CA -0.858 58.264 59.018 0.173 0.000 1.254 59 C CB 1.394 29.265 27.740 0.218 0.000 1.642 59 C HN 0.182 8.523 8.230 0.185 0.000 0.530 60 H N 6.170 125.282 119.070 0.069 0.000 2.914 60 H HA 0.300 5.002 4.556 -0.001 -0.147 0.264 60 H C -0.904 174.386 175.328 -0.064 0.000 1.433 60 H CA -1.354 54.712 56.048 0.030 0.000 1.342 60 H CB -1.665 28.137 29.762 0.066 0.000 1.582 60 H HN -0.024 8.329 8.280 0.181 0.035 0.525 61 I N 0.263 120.604 120.570 -0.380 0.000 2.399 61 I HA -0.356 2.743 4.170 -1.785 0.000 0.254 61 I C -0.115 175.886 176.117 -0.194 0.000 1.146 61 I CA 2.446 63.313 61.300 -0.722 0.000 1.412 61 I CB -0.052 37.675 38.000 -0.455 0.000 1.076 61 I HN -0.367 7.703 8.210 -0.234 0.000 0.432 62 K N -5.244 115.185 120.400 0.048 0.000 2.480 62 K HA 0.379 4.825 4.320 0.211 0.000 0.258 62 K C -1.916 174.824 176.600 0.233 0.000 0.990 62 K CA -3.350 53.033 56.287 0.159 0.000 0.857 62 K CB 0.519 33.069 32.500 0.084 0.000 1.384 62 K HN -0.929 7.309 8.250 0.044 0.038 0.446 63 P HA 0.036 4.544 4.420 0.146 0.000 0.239 63 P C -1.226 176.119 177.300 0.074 0.000 1.184 63 P CA 1.677 64.856 63.100 0.131 0.000 0.760 63 P CB 0.143 31.899 31.700 0.095 0.000 0.884 64 D N -3.087 117.359 120.400 0.075 0.000 2.636 64 D HA 0.269 4.946 4.640 0.063 0.000 0.270 64 D C -2.467 173.883 176.300 0.083 0.000 1.430 64 D CA -0.333 53.701 54.000 0.056 0.000 0.796 64 D CB 1.218 42.025 40.800 0.011 0.000 1.117 64 D HN -0.071 8.254 8.370 0.093 0.100 0.480 65 V N -2.499 117.475 119.914 0.100 0.000 2.925 65 V HA 0.322 4.651 4.120 0.148 -0.120 0.311 65 V C -2.006 174.154 176.094 0.111 0.000 1.104 65 V CA -1.920 60.450 62.300 0.117 0.000 0.954 65 V CB 3.949 35.831 31.823 0.097 0.000 1.022 65 V HN -0.442 7.716 8.190 0.108 0.096 0.427 66 L N 1.817 123.101 121.223 0.102 0.000 2.534 66 L HA 0.373 4.911 4.340 0.126 -0.122 0.259 66 L C -1.642 175.281 176.870 0.088 0.000 1.108 66 L CA -0.721 54.181 54.840 0.104 0.000 0.905 66 L CB 0.940 43.060 42.059 0.103 0.000 1.138 66 L HN 0.601 8.893 8.230 0.103 0.000 0.475 67 L N 4.872 126.147 121.223 0.088 0.000 2.290 67 L HA 0.432 4.988 4.340 0.144 -0.130 0.284 67 L C -1.709 175.257 176.870 0.159 0.000 1.078 67 L CA -1.019 53.890 54.840 0.116 0.000 0.815 67 L CB 1.340 43.445 42.059 0.076 0.000 1.162 67 L HN -0.272 7.996 8.230 0.063 0.000 0.435 68 V N 7.023 127.014 119.914 0.128 0.000 2.472 68 V HA 0.511 4.876 4.120 0.148 -0.157 0.290 68 V C -0.960 175.243 176.094 0.181 0.000 1.037 68 V CA -0.755 61.610 62.300 0.108 0.000 0.908 68 V CB 1.123 32.895 31.823 -0.085 0.000 0.985 68 V HN 1.007 9.152 8.190 0.112 0.112 0.454 69 Y N 2.948 123.223 120.300 -0.042 0.000 2.705 69 Y HA 0.704 5.363 4.550 -0.073 -0.153 0.332 69 Y C -3.221 172.697 175.900 0.031 0.000 1.221 69 Y CA -2.852 55.218 58.100 -0.051 0.000 1.059 69 Y CB 2.460 40.853 38.460 -0.111 0.000 1.298 69 Y HN 0.675 8.917 8.280 -0.062 0.000 0.459 70 L N -0.563 120.681 121.223 0.035 0.000 2.341 70 L HA 0.456 4.711 4.340 -0.142 0.000 0.267 70 L C -1.853 175.021 176.870 0.007 0.000 1.009 70 L CA -2.072 52.747 54.840 -0.034 0.000 0.819 70 L CB 4.516 46.600 42.059 0.042 0.000 1.323 70 L HN 0.789 9.002 8.230 0.152 0.109 0.425 71 V N 3.635 123.524 119.914 -0.041 0.000 2.318 71 V HA 0.095 4.248 4.120 0.054 0.000 0.271 71 V C -0.579 175.512 176.094 -0.004 0.000 1.030 71 V CA -0.971 61.329 62.300 0.001 0.000 0.844 71 V CB -0.605 31.205 31.823 -0.022 0.000 1.015 71 V HN 0.162 8.300 8.190 -0.085 0.000 0.460 72 K N 7.110 127.516 120.400 0.010 0.000 2.210 72 K HA 0.183 4.499 4.320 -0.007 0.000 0.236 72 K C -0.404 176.197 176.600 0.001 0.000 1.016 72 K CA -2.330 53.958 56.287 0.001 0.000 0.913 72 K CB 2.754 35.257 32.500 0.004 0.000 1.141 72 K HN 0.530 8.794 8.250 0.024 0.000 0.462 73 D N 2.589 122.987 120.400 -0.003 0.000 2.383 73 D HA -0.198 4.440 4.640 -0.003 0.000 0.275 73 D C -0.742 175.558 176.300 -0.001 0.000 1.344 73 D CA 2.502 56.500 54.000 -0.003 0.000 0.984 73 D CB -0.441 40.357 40.800 -0.004 0.000 1.104 73 D HN 0.012 8.380 8.370 -0.004 0.000 0.524 74 D N 0.130 120.530 120.400 0.000 0.000 2.955 74 D HA -0.414 4.227 4.640 0.001 0.000 0.226 74 D C -1.861 174.439 176.300 -0.001 0.000 1.178 74 D CA 1.937 55.937 54.000 0.000 0.000 0.808 74 D CB -0.465 40.334 40.800 -0.002 0.000 1.099 74 D HN 0.340 8.710 8.370 0.001 0.000 0.421 75 E N -4.520 115.682 120.200 0.002 0.000 2.335 75 E HA 0.459 4.889 4.350 -0.004 -0.082 0.280 75 E C -2.609 173.998 176.600 0.011 0.000 0.918 75 E CA -0.554 55.847 56.400 0.001 0.000 0.765 75 E CB 3.977 33.676 29.700 -0.002 0.000 1.218 75 E HN -0.587 7.618 8.360 0.005 0.157 0.425 76 L N 2.573 123.801 121.223 0.009 0.000 2.330 76 L HA 0.682 5.187 4.340 0.063 -0.127 0.271 76 L C -1.559 175.317 176.870 0.010 0.000 1.013 76 L CA -1.524 53.336 54.840 0.033 0.000 0.816 76 L CB 4.298 46.372 42.059 0.025 0.000 1.287 76 L HN 0.785 8.878 8.230 -0.006 0.133 0.435 77 I N -0.762 119.832 120.570 0.039 0.000 2.569 77 I HA 0.456 4.698 4.170 -0.041 -0.096 0.290 77 I C -2.064 174.047 176.117 -0.011 0.000 1.088 77 I CA -1.582 59.717 61.300 -0.001 0.000 1.047 77 I CB 3.576 41.585 38.000 0.016 0.000 1.237 77 I HN 0.413 8.682 8.210 0.099 0.000 0.421 78 L N 4.649 125.781 121.223 -0.152 0.000 2.319 78 L HA 0.023 4.236 4.340 -0.211 0.000 0.280 78 L C -0.481 176.280 176.870 -0.182 0.000 1.099 78 L CA 0.308 54.952 54.840 -0.327 0.000 0.828 78 L CB -0.364 41.153 42.059 -0.903 0.000 1.150 78 L HN 0.342 8.320 8.230 -0.172 0.149 0.442 79 L N 4.058 125.234 121.223 -0.079 0.000 2.117 79 L HA -0.021 4.323 4.340 0.006 0.000 0.200 79 L C -1.075 175.831 176.870 0.061 0.000 1.110 79 L CA 3.092 57.923 54.840 -0.014 0.000 0.774 79 L CB 1.259 43.285 42.059 -0.055 0.000 0.934 79 L HN 1.026 9.117 8.230 -0.048 0.110 0.456 80 R N -9.803 110.759 120.500 0.103 0.000 2.747 80 R HA 0.211 4.878 4.340 0.419 -0.076 0.272 80 R C -2.627 173.844 176.300 0.284 0.000 1.032 80 R CA -1.259 54.973 56.100 0.221 0.000 0.896 80 R CB 2.078 32.356 30.300 -0.035 0.000 1.253 80 R HN -0.597 7.697 8.270 0.041 0.000 0.461 81 L N 1.136 122.445 121.223 0.143 0.000 2.386 81 L HA 0.549 4.964 4.340 0.125 0.000 0.271 81 L C -1.803 175.037 176.870 -0.050 0.000 0.993 81 L CA -1.330 53.541 54.840 0.051 0.000 0.819 81 L CB 2.884 44.890 42.059 -0.089 0.000 1.294 81 L HN 0.326 8.577 8.230 0.034 0.000 0.414 82 G N 2.650 111.452 108.800 0.002 0.000 2.721 82 G HA2 0.355 4.326 3.960 0.018 0.000 0.296 82 G HA3 0.355 4.337 3.960 0.036 0.000 0.296 82 G C -3.000 171.971 174.900 0.118 0.000 1.383 82 G CA -0.448 44.676 45.100 0.040 0.000 0.788 82 G HN -0.108 8.104 8.290 0.037 0.100 0.500 83 S N -2.631 113.162 115.700 0.156 0.000 2.667 83 S HA 0.366 4.925 4.470 0.148 0.000 0.292 83 S C -0.523 174.180 174.600 0.172 0.000 1.126 83 S CA -1.582 56.717 58.200 0.165 0.000 0.881 83 S CB 3.312 66.620 63.200 0.180 0.000 1.132 83 S HN -0.035 8.364 8.310 0.150 0.000 0.492 84 H N 3.791 122.848 119.070 -0.021 0.000 2.422 84 H HA -0.222 4.163 4.556 -0.285 0.000 0.298 84 H C 0.883 176.098 175.328 -0.189 0.000 1.098 84 H CA 2.748 58.666 56.048 -0.216 0.000 1.315 84 H CB 0.094 29.687 29.762 -0.281 0.000 1.382 84 H HN 0.940 9.307 8.280 0.145 0.000 0.523 85 S N -2.916 112.826 115.700 0.071 0.000 2.486 85 S HA -0.069 4.404 4.470 0.006 0.000 0.220 85 S C 0.068 174.750 174.600 0.137 0.000 1.011 85 S CA 1.846 60.077 58.200 0.051 0.000 0.921 85 S CB 0.172 63.377 63.200 0.010 0.000 0.785 85 S HN 0.280 8.620 8.310 0.092 0.026 0.517 86 E N 1.682 121.980 120.200 0.164 0.000 2.022 86 E HA -0.137 4.290 4.350 0.128 0.000 0.190 86 E C 1.074 177.794 176.600 0.199 0.000 0.973 86 E CA 1.680 58.174 56.400 0.157 0.000 0.816 86 E CB -0.022 29.760 29.700 0.136 0.000 0.781 86 E HN -0.713 7.620 8.360 0.162 0.124 0.456 87 L N -1.857 119.513 121.223 0.245 0.000 2.189 87 L HA -0.320 4.095 4.340 0.124 0.000 0.214 87 L C -0.121 176.927 176.870 0.298 0.000 1.097 87 L CA 2.047 57.034 54.840 0.245 0.000 0.764 87 L CB 0.300 42.520 42.059 0.269 0.000 0.900 87 L HN -0.404 7.966 8.230 0.235 0.000 0.436 88 F N 0.000 120.018 119.950 0.113 0.000 2.286 88 F HA 0.000 4.597 4.527 0.117 0.000 0.279 88 F CA 0.000 58.064 58.000 0.106 0.000 1.383 88 F CB 0.000 39.066 39.000 0.111 0.000 1.145 88 F HN 0.000 8.640 8.300 0.635 0.041 0.574