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 1gjs_15_A DATA FIRST_RESID 1 DATA SEQUENCE MKAIFVLNAQ HDEAVDANSL AEAKVLANRE LDKYGVSDYY KNLINNAKTV DATA SEQUENCE EGVKALIDEI LAALP 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 4.434 4.480 -0.077 0.000 0.227 1 M C 0.000 176.200 176.300 -0.167 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 K N -0.454 119.878 120.400 -0.113 0.000 2.103 2 K HA -0.143 4.122 4.320 -0.090 0.000 0.207 2 K C -0.108 176.402 176.600 -0.150 0.000 1.048 2 K CA 0.614 56.839 56.287 -0.104 0.000 0.930 2 K CB -0.251 32.212 32.500 -0.061 0.000 0.716 2 K HN 0.158 8.358 8.250 -0.084 0.000 0.444 3 A N -0.352 122.374 122.820 -0.157 0.000 2.644 3 A HA -0.186 4.068 4.320 -0.111 0.000 0.230 3 A C -0.198 177.235 177.584 -0.251 0.000 1.080 3 A CA 0.567 52.506 52.037 -0.163 0.000 0.773 3 A CB 0.318 19.228 19.000 -0.150 0.000 1.007 3 A HN -0.557 7.500 8.150 -0.135 0.012 0.512 4 I N -0.293 120.176 120.570 -0.168 0.000 2.519 4 I HA -0.149 3.933 4.170 -0.147 0.000 0.287 4 I C 0.138 176.155 176.117 -0.166 0.000 1.047 4 I CA -0.049 61.170 61.300 -0.134 0.000 1.381 4 I CB 0.498 38.490 38.000 -0.013 0.000 1.417 4 I HN -0.184 7.960 8.210 -0.109 0.000 0.540 5 F N 4.820 124.772 119.950 0.002 0.000 2.602 5 F HA -0.151 4.377 4.527 0.002 0.000 0.367 5 F C 0.588 176.389 175.800 0.002 0.000 1.126 5 F CA 0.532 58.533 58.000 0.003 0.000 1.321 5 F CB 0.193 39.196 39.000 0.004 0.000 1.094 5 F HN -0.065 8.324 8.300 0.149 0.000 0.594 6 V N 2.233 122.245 119.914 0.164 0.000 4.164 6 V HA -0.064 4.093 4.120 0.062 0.000 0.262 6 V C -0.238 175.914 176.094 0.096 0.000 0.858 6 V CA 0.145 62.500 62.300 0.092 0.000 0.792 6 V CB 0.399 32.259 31.823 0.062 0.000 1.143 6 V HN 0.008 8.300 8.190 0.170 0.000 0.368 7 L N 1.063 122.322 121.223 0.061 0.000 2.525 7 L HA -0.062 4.303 4.340 0.041 0.000 0.278 7 L C -0.621 176.281 176.870 0.053 0.000 1.218 7 L CA 0.932 55.800 54.840 0.046 0.000 0.878 7 L CB -0.655 41.421 42.059 0.028 0.000 1.127 7 L HN -0.058 8.202 8.230 0.049 0.000 0.492 8 N N 2.386 121.113 118.700 0.045 0.000 2.312 8 N HA 0.098 4.850 4.740 0.020 0.000 0.296 8 N C -0.630 174.899 175.510 0.031 0.000 1.193 8 N CA -0.892 52.174 53.050 0.027 0.000 0.773 8 N CB 2.643 41.136 38.487 0.009 0.000 1.435 8 N HN -0.239 8.167 8.380 0.043 0.000 0.484 9 A N 0.543 123.373 122.820 0.017 0.000 2.302 9 A HA 0.081 4.432 4.320 0.051 0.000 0.219 9 A C 0.168 177.769 177.584 0.028 0.000 1.243 9 A CA 0.446 52.501 52.037 0.029 0.000 0.856 9 A CB -0.408 18.598 19.000 0.010 0.000 0.893 9 A HN 0.357 8.506 8.150 -0.001 0.000 0.491 10 Q N -1.656 118.158 119.800 0.024 0.000 2.096 10 Q HA -0.319 4.012 4.340 -0.014 0.000 0.204 10 Q C 1.625 177.647 176.000 0.037 0.000 0.982 10 Q CA 2.243 58.054 55.803 0.012 0.000 0.850 10 Q CB -0.303 28.438 28.738 0.006 0.000 0.901 10 Q HN -0.037 8.139 8.270 0.020 0.106 0.422 11 H N 0.196 119.259 119.070 -0.011 0.000 2.257 11 H HA -0.267 4.286 4.556 -0.006 0.000 0.292 11 H C -0.684 174.640 175.328 -0.008 0.000 1.075 11 H CA 2.326 58.370 56.048 -0.006 0.000 1.212 11 H CB 0.450 30.211 29.762 -0.002 0.000 1.354 11 H HN -0.052 8.324 8.280 0.171 0.007 0.497 12 D N -4.813 115.547 120.400 -0.066 0.000 2.665 12 D HA 0.142 4.693 4.640 -0.149 0.000 0.287 12 D C -0.476 175.817 176.300 -0.011 0.000 1.266 12 D CA -0.322 53.603 54.000 -0.124 0.000 0.830 12 D CB 2.144 42.819 40.800 -0.207 0.000 1.356 12 D HN -0.164 8.292 8.370 0.143 0.000 0.437 13 E N 0.868 121.055 120.200 -0.021 0.000 2.321 13 E HA -0.061 4.290 4.350 0.003 0.000 0.189 13 E C 0.142 176.751 176.600 0.014 0.000 1.125 13 E CA 0.212 56.610 56.400 -0.002 0.000 1.005 13 E CB -0.658 29.035 29.700 -0.011 0.000 1.140 13 E HN 0.293 8.627 8.360 -0.043 0.000 0.457 14 A N -1.444 121.397 122.820 0.036 0.000 2.139 14 A HA -0.156 4.185 4.320 0.034 0.000 0.221 14 A C 0.067 177.669 177.584 0.030 0.000 1.159 14 A CA 1.194 53.257 52.037 0.044 0.000 0.662 14 A CB -0.168 18.882 19.000 0.082 0.000 0.796 14 A HN 0.131 8.175 8.150 0.049 0.135 0.463 15 V N -1.188 118.742 119.914 0.026 0.000 2.353 15 V HA -0.090 4.040 4.120 0.017 0.000 0.264 15 V C -0.369 175.731 176.094 0.010 0.000 1.049 15 V CA 0.065 62.375 62.300 0.017 0.000 0.896 15 V CB -0.265 31.568 31.823 0.016 0.000 1.025 15 V HN -0.565 7.567 8.190 0.028 0.074 0.475 16 D N 8.456 128.862 120.400 0.009 0.000 2.289 16 D HA -0.187 4.455 4.640 0.004 0.000 0.207 16 D C 1.061 177.363 176.300 0.003 0.000 0.966 16 D CA 1.685 55.688 54.000 0.005 0.000 0.868 16 D CB 0.385 41.188 40.800 0.005 0.000 0.943 16 D HN 0.179 8.555 8.370 0.010 0.000 0.514 17 A N 0.241 123.063 122.820 0.004 0.000 1.908 17 A HA -0.320 4.000 4.320 0.001 0.000 0.218 17 A C 1.602 179.186 177.584 0.000 0.000 1.181 17 A CA 3.121 55.159 52.037 0.002 0.000 0.627 17 A CB -0.834 18.167 19.000 0.003 0.000 0.818 17 A HN 0.182 8.309 8.150 0.005 0.026 0.445 18 N N -2.346 116.355 118.700 0.001 0.000 2.120 18 N HA -0.264 4.475 4.740 -0.001 0.000 0.188 18 N C 2.180 177.689 175.510 -0.003 0.000 1.024 18 N CA 3.303 56.353 53.050 -0.001 0.000 0.852 18 N CB -0.286 38.202 38.487 0.000 0.000 1.003 18 N HN 0.186 8.568 8.380 0.003 0.000 0.424 19 S N 1.407 117.106 115.700 -0.002 0.000 2.368 19 S HA -0.190 4.278 4.470 -0.005 0.000 0.224 19 S C 2.075 176.673 174.600 -0.003 0.000 1.029 19 S CA 3.140 61.338 58.200 -0.003 0.000 0.988 19 S CB -0.560 62.639 63.200 -0.002 0.000 0.838 19 S HN -0.661 7.648 8.310 -0.000 0.000 0.462 20 L N 1.938 123.160 121.223 -0.002 0.000 2.017 20 L HA -0.399 3.940 4.340 -0.002 0.000 0.208 20 L C 1.859 178.726 176.870 -0.005 0.000 1.073 20 L CA 3.403 58.242 54.840 -0.003 0.000 0.745 20 L CB -0.668 41.389 42.059 -0.003 0.000 0.894 20 L HN 0.095 8.324 8.230 -0.001 0.000 0.432 21 A N -1.466 121.350 122.820 -0.006 0.000 1.877 21 A HA -0.467 3.848 4.320 -0.009 0.000 0.216 21 A C 1.504 179.083 177.584 -0.009 0.000 1.186 21 A CA 3.359 55.391 52.037 -0.008 0.000 0.620 21 A CB -0.971 18.025 19.000 -0.007 0.000 0.822 21 A HN 0.070 8.218 8.150 -0.004 0.000 0.443 22 E N -1.014 119.182 120.200 -0.008 0.000 2.077 22 E HA -0.371 3.972 4.350 -0.011 0.000 0.193 22 E C 2.060 178.654 176.600 -0.010 0.000 0.989 22 E CA 2.811 59.206 56.400 -0.010 0.000 0.800 22 E CB -0.058 29.637 29.700 -0.009 0.000 0.746 22 E HN -0.268 8.088 8.360 -0.007 0.000 0.452 23 A N -0.748 122.068 122.820 -0.007 0.000 1.908 23 A HA -0.296 4.021 4.320 -0.005 0.000 0.218 23 A C 2.285 179.865 177.584 -0.007 0.000 1.181 23 A CA 3.405 55.439 52.037 -0.005 0.000 0.627 23 A CB -0.738 18.261 19.000 -0.002 0.000 0.818 23 A HN 0.372 8.411 8.150 -0.006 0.107 0.445 24 K N -1.429 118.966 120.400 -0.008 0.000 2.057 24 K HA -0.283 4.032 4.320 -0.008 0.000 0.206 24 K C 2.491 179.081 176.600 -0.016 0.000 1.050 24 K CA 3.058 59.338 56.287 -0.011 0.000 0.935 24 K CB -0.002 32.490 32.500 -0.013 0.000 0.715 24 K HN -0.388 7.857 8.250 -0.008 0.000 0.439 25 V N 0.998 120.902 119.914 -0.017 0.000 2.307 25 V HA -0.416 3.690 4.120 -0.024 0.000 0.245 25 V C 1.825 177.902 176.094 -0.028 0.000 1.045 25 V CA 4.270 66.557 62.300 -0.022 0.000 1.024 25 V CB -0.310 31.502 31.823 -0.019 0.000 0.651 25 V HN 0.159 8.269 8.190 -0.014 0.071 0.449 26 L N -1.676 119.533 121.223 -0.023 0.000 2.083 26 L HA -0.420 3.901 4.340 -0.033 0.000 0.209 26 L C 1.993 178.842 176.870 -0.035 0.000 1.083 26 L CA 3.222 58.046 54.840 -0.027 0.000 0.752 26 L CB -0.777 41.272 42.059 -0.017 0.000 0.899 26 L HN 0.465 8.570 8.230 -0.018 0.114 0.433 27 A N -1.678 121.128 122.820 -0.024 0.000 1.930 27 A HA -0.346 3.963 4.320 -0.018 0.000 0.217 27 A C 1.708 179.264 177.584 -0.046 0.000 1.175 27 A CA 3.024 55.048 52.037 -0.022 0.000 0.627 27 A CB -0.662 18.337 19.000 -0.001 0.000 0.815 27 A HN -0.006 8.133 8.150 -0.017 0.000 0.443 28 N N -1.310 117.364 118.700 -0.043 0.000 2.149 28 N HA -0.291 4.426 4.740 -0.038 0.000 0.188 28 N C 2.198 177.650 175.510 -0.096 0.000 1.019 28 N CA 3.068 56.087 53.050 -0.051 0.000 0.857 28 N CB -0.122 38.343 38.487 -0.037 0.000 0.997 28 N HN -0.160 8.201 8.380 -0.032 0.000 0.426 29 R N -1.690 118.750 120.500 -0.101 0.000 2.105 29 R HA -0.288 3.982 4.340 -0.117 0.000 0.239 29 R C 2.191 178.337 176.300 -0.257 0.000 1.135 29 R CA 3.230 59.249 56.100 -0.134 0.000 0.967 29 R CB -0.738 29.505 30.300 -0.096 0.000 0.861 29 R HN -0.339 7.876 8.270 -0.075 0.009 0.442 30 E N -0.920 119.099 120.200 -0.300 0.000 2.085 30 E HA -0.270 3.665 4.350 -0.692 0.000 0.194 30 E C 2.544 178.441 176.600 -1.172 0.000 0.994 30 E CA 3.139 59.143 56.400 -0.660 0.000 0.801 30 E CB -0.669 28.856 29.700 -0.292 0.000 0.743 30 E HN -0.557 7.596 8.360 -0.188 0.094 0.453 31 L N -1.915 118.997 121.223 -0.517 0.000 2.056 31 L HA -0.319 3.904 4.340 -0.196 0.000 0.207 31 L C 2.111 178.831 176.870 -0.251 0.000 1.078 31 L CA 2.872 57.539 54.840 -0.289 0.000 0.749 31 L CB -0.619 41.403 42.059 -0.062 0.000 0.901 31 L HN -0.900 7.061 8.230 -0.298 0.091 0.433 32 D N -0.686 119.583 120.400 -0.218 0.000 2.117 32 D HA -0.284 4.317 4.640 -0.065 0.000 0.197 32 D C 2.409 178.625 176.300 -0.141 0.000 0.987 32 D CA 3.163 57.086 54.000 -0.128 0.000 0.829 32 D CB -0.153 40.586 40.800 -0.102 0.000 0.961 32 D HN -0.177 7.989 8.370 -0.220 0.072 0.460 33 K N -1.678 118.567 120.400 -0.259 0.000 2.097 33 K HA -0.273 4.009 4.320 -0.064 0.000 0.205 33 K C 2.669 179.277 176.600 0.014 0.000 1.050 33 K CA 2.496 58.696 56.287 -0.144 0.000 0.938 33 K CB 0.198 32.591 32.500 -0.179 0.000 0.718 33 K HN -0.155 7.865 8.250 -0.383 0.000 0.442 34 Y N -3.899 116.394 120.300 -0.012 0.000 2.263 34 Y HA -0.225 4.314 4.550 -0.017 0.000 0.292 34 Y C 1.416 177.309 175.900 -0.012 0.000 1.130 34 Y CA -0.770 57.319 58.100 -0.019 0.000 1.179 34 Y CB 0.274 38.713 38.460 -0.036 0.000 0.998 34 Y HN -0.521 7.375 8.280 -0.640 0.000 0.532 35 G N -2.426 106.443 108.800 0.114 0.000 2.164 35 G HA2 -0.389 3.614 3.960 0.071 0.000 0.212 35 G HA3 -0.389 3.599 3.960 0.046 0.000 0.212 35 G C -0.487 174.463 174.900 0.084 0.000 1.031 35 G CA -0.173 44.971 45.100 0.073 0.000 0.730 35 G HN -0.014 8.123 8.290 0.048 0.181 0.501 36 V N -1.267 118.703 119.914 0.094 0.000 3.546 36 V HA 0.017 4.182 4.120 0.076 0.000 0.296 36 V C -0.212 175.979 176.094 0.161 0.000 1.082 36 V CA -0.208 62.148 62.300 0.093 0.000 1.086 36 V CB 0.375 32.207 31.823 0.015 0.000 1.174 36 V HN -0.657 7.588 8.190 0.091 0.000 0.464 37 S N -1.126 114.741 115.700 0.278 0.000 2.579 37 S HA -0.140 4.437 4.470 0.179 0.000 0.275 37 S C 0.470 175.237 174.600 0.278 0.000 1.345 37 S CA 0.268 58.634 58.200 0.277 0.000 1.031 37 S CB 1.023 64.413 63.200 0.316 0.000 0.892 37 S HN -0.049 8.460 8.310 0.332 0.000 0.529 38 D N 5.656 126.160 120.400 0.174 0.000 2.309 38 D HA -0.195 4.508 4.640 0.104 0.000 0.212 38 D C 1.040 177.406 176.300 0.111 0.000 0.968 38 D CA 1.974 56.046 54.000 0.119 0.000 0.882 38 D CB -0.032 40.812 40.800 0.072 0.000 0.918 38 D HN 0.547 9.003 8.370 0.142 0.000 0.503 39 Y N 0.918 121.224 120.300 0.010 0.000 2.128 39 Y HA -0.453 4.050 4.550 -0.078 0.000 0.284 39 Y C 1.247 177.071 175.900 -0.126 0.000 1.154 39 Y CA 4.008 62.044 58.100 -0.107 0.000 1.149 39 Y CB -0.148 38.171 38.460 -0.235 0.000 0.976 39 Y HN -0.756 7.628 8.280 0.258 0.051 0.505 40 Y N -3.288 117.092 120.300 0.134 0.000 2.165 40 Y HA -0.545 4.019 4.550 0.024 0.000 0.286 40 Y C 2.168 178.023 175.900 -0.075 0.000 1.155 40 Y CA 4.087 62.209 58.100 0.038 0.000 1.164 40 Y CB -0.550 37.978 38.460 0.114 0.000 0.978 40 Y HN -0.637 7.850 8.280 0.346 0.000 0.513 41 K N -1.643 118.818 120.400 0.102 0.000 2.057 41 K HA -0.486 3.852 4.320 0.030 0.000 0.207 41 K C 2.163 178.723 176.600 -0.066 0.000 1.049 41 K CA 3.914 60.211 56.287 0.017 0.000 0.931 41 K CB -0.477 32.033 32.500 0.017 0.000 0.714 41 K HN -0.479 7.862 8.250 0.162 0.006 0.440 42 N N 0.101 118.718 118.700 -0.138 0.000 2.166 42 N HA -0.335 4.330 4.740 -0.125 0.000 0.186 42 N C 2.232 177.590 175.510 -0.253 0.000 1.019 42 N CA 2.665 55.596 53.050 -0.198 0.000 0.856 42 N CB 0.088 38.420 38.487 -0.258 0.000 0.993 42 N HN -0.262 7.972 8.380 -0.125 0.071 0.426 43 L N 0.136 121.134 121.223 -0.374 0.000 2.083 43 L HA -0.266 3.886 4.340 -0.312 0.000 0.209 43 L C 1.716 178.514 176.870 -0.119 0.000 1.083 43 L CA 3.000 57.663 54.840 -0.294 0.000 0.752 43 L CB -0.346 41.536 42.059 -0.295 0.000 0.899 43 L HN 0.067 7.922 8.230 -0.466 0.096 0.433 44 I N -1.244 119.284 120.570 -0.069 0.000 2.264 44 I HA -0.528 3.635 4.170 -0.011 0.000 0.248 44 I C 2.127 178.221 176.117 -0.039 0.000 1.111 44 I CA 2.035 63.318 61.300 -0.028 0.000 1.382 44 I CB -1.906 36.088 38.000 -0.009 0.000 1.060 44 I HN 0.018 8.089 8.210 -0.069 0.097 0.418 45 N N -0.121 118.545 118.700 -0.057 0.000 2.192 45 N HA -0.342 4.377 4.740 -0.036 0.000 0.188 45 N C 1.145 176.628 175.510 -0.045 0.000 1.013 45 N CA 2.983 56.003 53.050 -0.049 0.000 0.863 45 N CB -0.033 38.419 38.487 -0.058 0.000 0.990 45 N HN -0.201 8.042 8.380 -0.073 0.094 0.430 46 N N -1.228 117.437 118.700 -0.058 0.000 2.336 46 N HA -0.029 4.690 4.740 -0.036 0.000 0.189 46 N C -1.030 174.463 175.510 -0.028 0.000 1.113 46 N CA -0.898 52.125 53.050 -0.044 0.000 0.858 46 N CB 0.453 38.906 38.487 -0.057 0.000 0.970 46 N HN -0.566 7.623 8.380 -0.078 0.144 0.471 47 A N 0.491 123.297 122.820 -0.024 0.000 2.537 47 A HA -0.112 4.204 4.320 -0.006 0.000 0.260 47 A C 0.486 178.066 177.584 -0.007 0.000 1.082 47 A CA 0.851 52.882 52.037 -0.010 0.000 0.765 47 A CB 0.431 19.428 19.000 -0.004 0.000 1.019 47 A HN -0.009 7.908 8.150 -0.029 0.216 0.507 48 K N 2.541 122.940 120.400 -0.003 0.000 2.097 48 K HA -0.199 4.118 4.320 -0.004 0.000 0.205 48 K C 0.241 176.841 176.600 0.000 0.000 1.050 48 K CA 1.619 57.905 56.287 -0.002 0.000 0.938 48 K CB 0.175 32.675 32.500 0.000 0.000 0.718 48 K HN 0.474 8.724 8.250 -0.001 0.000 0.442 49 T N -4.081 110.474 114.554 0.002 0.000 2.883 49 T HA 0.140 4.491 4.350 0.002 0.000 0.296 49 T C -0.561 174.142 174.700 0.005 0.000 1.117 49 T CA -1.736 60.366 62.100 0.003 0.000 1.006 49 T CB 1.593 70.464 68.868 0.004 0.000 1.191 49 T HN -0.815 7.428 8.240 0.004 0.000 0.508 50 V N 4.755 124.672 119.914 0.004 0.000 2.343 50 V HA -0.387 3.736 4.120 0.005 0.000 0.247 50 V C 1.085 177.184 176.094 0.008 0.000 1.051 50 V CA 3.655 65.959 62.300 0.005 0.000 1.036 50 V CB 0.266 32.091 31.823 0.004 0.000 0.654 50 V HN 0.593 8.785 8.190 0.003 0.000 0.451 51 E N -0.121 120.083 120.200 0.008 0.000 2.097 51 E HA -0.405 3.951 4.350 0.010 0.000 0.196 51 E C 2.269 178.877 176.600 0.013 0.000 1.000 51 E CA 3.240 59.646 56.400 0.010 0.000 0.804 51 E CB -0.542 29.164 29.700 0.009 0.000 0.740 51 E HN -0.312 8.052 8.360 0.007 0.000 0.454 52 G N -1.879 106.930 108.800 0.014 0.000 2.421 52 G HA2 -0.189 3.781 3.960 0.017 0.000 0.217 52 G HA3 -0.189 3.784 3.960 0.021 0.000 0.217 52 G C 1.556 176.469 174.900 0.022 0.000 1.143 52 G CA 1.772 46.883 45.100 0.018 0.000 0.784 52 G HN -0.644 7.557 8.290 0.011 0.096 0.541 53 V N 3.460 123.385 119.914 0.018 0.000 2.261 53 V HA -0.516 3.619 4.120 0.024 0.000 0.246 53 V C 1.686 177.795 176.094 0.025 0.000 1.047 53 V CA 3.923 66.235 62.300 0.020 0.000 1.015 53 V CB -0.262 31.569 31.823 0.012 0.000 0.642 53 V HN -0.595 7.472 8.190 0.013 0.131 0.446 54 K N -1.107 119.306 120.400 0.021 0.000 2.062 54 K HA -0.331 4.005 4.320 0.026 0.000 0.205 54 K C 2.238 178.854 176.600 0.026 0.000 1.051 54 K CA 3.443 59.744 56.287 0.023 0.000 0.941 54 K CB -0.736 31.774 32.500 0.017 0.000 0.719 54 K HN -0.084 8.176 8.250 0.017 0.000 0.440 55 A N -0.070 122.765 122.820 0.025 0.000 1.930 55 A HA -0.148 4.186 4.320 0.022 0.000 0.217 55 A C 2.133 179.738 177.584 0.035 0.000 1.175 55 A CA 2.725 54.778 52.037 0.026 0.000 0.627 55 A CB -0.741 18.273 19.000 0.023 0.000 0.815 55 A HN -0.219 7.944 8.150 0.022 0.000 0.443 56 L N -0.762 120.487 121.223 0.043 0.000 2.093 56 L HA -0.170 4.379 4.340 0.067 -0.169 0.208 56 L C 1.695 178.604 176.870 0.065 0.000 1.085 56 L CA 2.860 57.738 54.840 0.063 0.000 0.755 56 L CB 0.103 42.203 42.059 0.070 0.000 0.904 56 L HN -0.042 8.093 8.230 0.038 0.118 0.435 57 I N -1.177 119.426 120.570 0.055 0.000 2.353 57 I HA -0.418 3.790 4.170 0.064 0.000 0.248 57 I C 2.098 178.239 176.117 0.040 0.000 1.119 57 I CA 2.782 64.116 61.300 0.057 0.000 1.417 57 I CB -1.646 36.391 38.000 0.061 0.000 1.078 57 I HN -0.305 7.935 8.210 0.048 0.000 0.421 58 D N 0.307 120.726 120.400 0.032 0.000 2.117 58 D HA -0.273 4.375 4.640 0.013 0.000 0.198 58 D C 2.160 178.467 176.300 0.012 0.000 0.982 58 D CA 3.854 57.865 54.000 0.018 0.000 0.828 58 D CB 0.003 40.813 40.800 0.016 0.000 0.967 58 D HN 0.277 8.555 8.370 0.034 0.113 0.464 59 E N -0.499 119.714 120.200 0.022 0.000 2.106 59 E HA -0.236 4.121 4.350 0.013 0.000 0.192 59 E C 2.583 179.192 176.600 0.014 0.000 0.984 59 E CA 2.699 59.112 56.400 0.021 0.000 0.806 59 E CB -0.290 29.431 29.700 0.035 0.000 0.750 59 E HN 0.150 8.417 8.360 0.030 0.111 0.458 60 I N 0.578 121.158 120.570 0.016 0.000 2.252 60 I HA -0.423 3.738 4.170 -0.014 0.000 0.245 60 I C 2.106 178.190 176.117 -0.055 0.000 1.102 60 I CA 3.553 64.840 61.300 -0.022 0.000 1.385 60 I CB 0.020 37.994 38.000 -0.043 0.000 1.064 60 I HN -0.420 7.809 8.210 0.031 0.000 0.414 61 L N -1.147 120.052 121.223 -0.041 0.000 2.056 61 L HA -0.329 3.937 4.340 -0.124 0.000 0.207 61 L C 1.804 178.633 176.870 -0.068 0.000 1.078 61 L CA 2.825 57.620 54.840 -0.076 0.000 0.749 61 L CB -0.258 41.768 42.059 -0.055 0.000 0.901 61 L HN 0.285 8.390 8.230 -0.013 0.117 0.433 62 A N -2.186 120.611 122.820 -0.039 0.000 1.969 62 A HA -0.225 4.073 4.320 -0.038 0.000 0.218 62 A C 0.743 178.308 177.584 -0.031 0.000 1.169 62 A CA 1.925 53.943 52.037 -0.032 0.000 0.635 62 A CB 0.013 19.004 19.000 -0.015 0.000 0.810 62 A HN 0.040 8.062 8.150 -0.025 0.113 0.445 63 A N -2.144 120.659 122.820 -0.028 0.000 1.908 63 A HA -0.163 4.149 4.320 -0.013 0.000 0.218 63 A C 0.693 178.255 177.584 -0.036 0.000 1.181 63 A CA 1.621 53.644 52.037 -0.023 0.000 0.627 63 A CB -0.078 18.914 19.000 -0.013 0.000 0.818 63 A HN -0.423 7.501 8.150 -0.027 0.210 0.445 64 L N -0.953 120.235 121.223 -0.059 0.000 2.461 64 L HA -0.020 4.286 4.340 -0.056 0.000 0.272 64 L C -2.019 174.817 176.870 -0.057 0.000 1.197 64 L CA -1.395 53.404 54.840 -0.068 0.000 0.836 64 L CB -0.724 41.272 42.059 -0.105 0.000 1.105 64 L HN -0.881 7.300 8.230 -0.070 0.007 0.477 65 P HA 0.000 4.400 4.420 -0.033 0.000 0.000 65 P CA 0.000 63.076 63.100 -0.040 0.000 0.000 65 P CB 0.000 31.680 31.700 -0.033 0.000 0.000