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 1u38_1_A DATA FIRST_RESID 17 DATA SEQUENCE EFKDVFIEKQ KGEILGVVIV ESGWGSILPT VIIANMMHGG PAEKSGKLNI DATA SEQUENCE GDQIMSINGT SLVGLPLSTC QSIIKGLKNQ SRVKLNIVR 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 17 E HA 0.000 4.384 4.350 0.057 0.000 0.291 17 E C 0.000 176.607 176.600 0.012 0.000 1.382 17 E CA 0.000 56.417 56.400 0.028 0.000 0.976 17 E CB 0.000 29.730 29.700 0.050 0.000 0.812 18 F N 2.732 122.708 119.950 0.044 0.000 2.496 18 F HA 0.125 4.814 4.527 0.045 -0.135 0.344 18 F C 0.227 176.041 175.800 0.024 0.000 1.155 18 F CA 1.241 59.264 58.000 0.037 0.000 1.302 18 F CB 0.989 40.009 39.000 0.034 0.000 1.159 18 F HN 0.148 8.616 8.300 0.279 0.000 0.595 19 K N 0.982 121.553 120.400 0.285 0.000 2.575 19 K HA 0.204 4.603 4.320 0.133 0.000 0.255 19 K C -2.631 174.052 176.600 0.138 0.000 0.953 19 K CA -1.049 55.331 56.287 0.154 0.000 0.840 19 K CB 2.799 35.352 32.500 0.088 0.000 1.303 19 K HN 0.939 9.329 8.250 0.379 0.088 0.438 20 D N 3.522 123.975 120.400 0.088 0.000 2.359 20 D HA 0.103 4.969 4.640 0.093 -0.170 0.250 20 D C -0.319 176.028 176.300 0.078 0.000 1.264 20 D CA -0.360 53.680 54.000 0.066 0.000 0.911 20 D CB -0.463 40.336 40.800 -0.002 0.000 1.056 20 D HN 0.138 8.548 8.370 0.066 0.000 0.499 21 V N 2.321 122.304 119.914 0.114 0.000 2.649 21 V HA -0.079 4.113 4.120 0.121 0.000 0.292 21 V C -1.704 174.552 176.094 0.271 0.000 1.055 21 V CA 0.785 63.169 62.300 0.139 0.000 1.023 21 V CB 1.465 33.343 31.823 0.092 0.000 0.992 21 V HN 0.495 8.652 8.190 0.113 0.102 0.480 22 F N 7.587 127.540 119.950 0.005 0.000 2.610 22 F HA 0.462 5.171 4.527 0.003 -0.180 0.355 22 F C -1.487 174.311 175.800 -0.003 0.000 1.140 22 F CA -2.123 55.878 58.000 0.002 0.000 1.037 22 F CB 1.934 40.936 39.000 0.003 0.000 1.287 22 F HN 0.380 8.828 8.300 0.247 0.000 0.457 23 I N 5.999 126.494 120.570 -0.125 0.000 2.347 23 I HA 0.191 4.319 4.170 -0.071 0.000 0.283 23 I C -1.032 174.945 176.117 -0.233 0.000 1.058 23 I CA -2.152 59.070 61.300 -0.130 0.000 1.202 23 I CB -0.331 37.621 38.000 -0.079 0.000 1.386 23 I HN 0.419 8.430 8.210 -0.151 0.108 0.475 24 E N 10.339 130.413 120.200 -0.211 0.000 2.052 24 E HA 0.171 4.524 4.350 -0.279 -0.170 0.283 24 E C -0.849 175.681 176.600 -0.117 0.000 1.071 24 E CA -0.082 56.196 56.400 -0.204 0.000 0.851 24 E CB -0.476 29.132 29.700 -0.153 0.000 1.066 24 E HN 0.319 8.594 8.360 -0.142 0.000 0.396 25 K N 2.165 122.499 120.400 -0.111 0.000 2.137 25 K HA 0.452 4.736 4.320 -0.060 0.000 0.251 25 K C -1.343 175.219 176.600 -0.063 0.000 1.048 25 K CA -2.155 54.088 56.287 -0.073 0.000 0.873 25 K CB 2.415 34.876 32.500 -0.066 0.000 1.442 25 K HN -0.011 8.049 8.250 -0.138 0.108 0.467 26 Q N -2.067 117.705 119.800 -0.047 0.000 2.416 26 Q HA 0.327 4.642 4.340 -0.041 0.000 0.279 26 Q C -1.030 174.950 176.000 -0.034 0.000 1.101 26 Q CA -1.233 54.547 55.803 -0.038 0.000 0.830 26 Q CB 3.764 32.485 28.738 -0.029 0.000 1.402 26 Q HN -0.106 8.292 8.270 -0.043 -0.153 0.445 27 K N -0.393 119.990 120.400 -0.029 0.000 2.344 27 K HA -0.514 3.790 4.320 -0.028 0.000 0.260 27 K C 1.529 178.116 176.600 -0.021 0.000 0.988 27 K CA 1.591 57.863 56.287 -0.025 0.000 0.909 27 K CB -0.186 32.302 32.500 -0.020 0.000 0.968 27 K HN 0.203 8.437 8.250 -0.028 0.000 0.505 28 G N 0.137 108.926 108.800 -0.019 0.000 2.166 28 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.260 28 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.260 28 G C -0.133 174.756 174.900 -0.018 0.000 0.986 28 G CA 0.898 45.989 45.100 -0.016 0.000 0.683 28 G HN 0.306 8.748 8.290 -0.019 -0.164 0.527 29 E N -0.468 119.719 120.200 -0.022 0.000 2.995 29 E HA 0.181 4.519 4.350 -0.020 0.000 0.203 29 E C -0.145 176.438 176.600 -0.028 0.000 0.980 29 E CA -2.196 54.190 56.400 -0.024 0.000 1.172 29 E CB 0.276 29.961 29.700 -0.027 0.000 1.088 29 E HN -0.721 7.563 8.360 -0.025 0.061 0.463 30 I N -3.660 116.895 120.570 -0.025 0.000 4.539 30 I HA -0.624 3.531 4.170 -0.025 0.000 0.087 30 I C -0.558 175.540 176.117 -0.032 0.000 0.645 30 I CA 3.278 64.563 61.300 -0.026 0.000 0.683 30 I CB -0.488 37.499 38.000 -0.022 0.000 0.606 30 I HN -0.093 8.034 8.210 -0.022 0.069 0.193 31 L N -6.803 114.400 121.223 -0.033 0.000 1.573 31 L HA -0.017 4.309 4.340 -0.044 -0.012 0.168 31 L C -1.596 175.249 176.870 -0.041 0.000 1.289 31 L CA 1.163 55.979 54.840 -0.039 0.000 1.288 31 L CB 1.596 43.632 42.059 -0.039 0.000 2.596 31 L HN -0.383 7.834 8.230 -0.030 -0.006 0.490 32 G N -0.595 108.183 108.800 -0.036 0.000 2.545 32 G HA2 -0.228 3.715 3.960 -0.030 0.000 0.279 32 G HA3 -0.228 3.708 3.960 -0.040 0.000 0.279 32 G C -1.990 172.881 174.900 -0.049 0.000 1.131 32 G CA 0.432 45.509 45.100 -0.038 0.000 1.100 32 G HN -0.330 7.941 8.290 -0.032 0.000 0.525 33 V N -3.016 116.873 119.914 -0.042 0.000 3.178 33 V HA 0.522 4.711 4.120 -0.054 -0.102 0.302 33 V C -2.233 173.838 176.094 -0.038 0.000 1.262 33 V CA -2.480 59.792 62.300 -0.048 0.000 1.030 33 V CB 3.801 35.592 31.823 -0.053 0.000 1.074 33 V HN -0.655 7.514 8.190 -0.035 0.000 0.438 34 V N 3.416 123.306 119.914 -0.040 0.000 2.487 34 V HA 0.409 4.511 4.120 -0.031 0.000 0.298 34 V C -1.412 174.654 176.094 -0.045 0.000 1.028 34 V CA -1.175 61.104 62.300 -0.035 0.000 0.860 34 V CB 2.559 34.366 31.823 -0.027 0.000 0.991 34 V HN 0.849 8.917 8.190 -0.046 0.094 0.427 35 I N 1.716 122.260 120.570 -0.044 0.000 2.693 35 I HA 0.901 5.267 4.170 -0.070 -0.238 0.303 35 I C -1.032 175.056 176.117 -0.049 0.000 1.025 35 I CA -2.459 58.807 61.300 -0.055 0.000 1.086 35 I CB 3.293 41.262 38.000 -0.052 0.000 1.268 35 I HN -0.038 8.151 8.210 -0.036 0.000 0.440 36 V N -3.409 116.466 119.914 -0.064 0.000 3.206 36 V HA 0.522 4.621 4.120 -0.035 0.000 0.305 36 V C -1.538 174.520 176.094 -0.059 0.000 1.257 36 V CA -2.838 59.432 62.300 -0.051 0.000 1.057 36 V CB 3.850 35.646 31.823 -0.045 0.000 1.075 36 V HN 0.285 8.422 8.190 -0.086 0.001 0.443 37 E N 1.599 121.779 120.200 -0.032 0.000 2.465 37 E HA -0.134 4.207 4.350 -0.015 0.000 0.260 37 E C 0.356 176.939 176.600 -0.029 0.000 0.980 37 E CA 1.334 57.725 56.400 -0.016 0.000 0.927 37 E CB 0.262 29.969 29.700 0.011 0.000 0.934 37 E HN 0.389 8.736 8.360 -0.021 0.000 0.459 38 S N 4.987 120.668 115.700 -0.031 0.000 3.455 38 S HA -0.079 4.232 4.470 -0.266 0.000 0.288 38 S C 0.515 175.257 174.600 0.236 0.000 1.231 38 S CA 0.108 58.261 58.200 -0.078 0.000 1.031 38 S CB -0.992 62.133 63.200 -0.125 0.000 1.570 38 S HN 0.097 8.402 8.310 -0.007 0.000 0.519 39 G N 2.877 111.779 108.800 0.170 0.000 2.920 39 G HA2 -0.059 4.015 3.960 0.190 0.000 0.208 39 G HA3 -0.059 3.976 3.960 0.126 0.000 0.208 39 G C -0.544 174.546 174.900 0.317 0.000 1.159 39 G CA -0.275 44.950 45.100 0.208 0.000 0.784 39 G HN -0.286 8.016 8.290 0.056 0.022 0.535 40 W N -0.374 120.919 121.300 -0.012 0.000 1.496 40 W HA -0.117 4.535 4.660 -0.012 0.000 0.315 40 W C 0.650 177.162 176.519 -0.012 0.000 1.474 40 W CA -2.447 54.890 57.345 -0.014 0.000 1.776 40 W CB -1.873 27.574 29.460 -0.021 0.000 1.518 40 W HN -0.931 7.505 8.180 0.540 0.068 0.822 41 G N -2.369 106.295 108.800 -0.228 0.000 2.517 41 G HA2 -0.257 3.584 3.960 -0.199 0.000 0.222 41 G HA3 -0.257 3.439 3.960 -0.440 0.000 0.222 41 G C -0.980 173.580 174.900 -0.566 0.000 1.109 41 G CA 0.974 45.836 45.100 -0.396 0.000 0.746 41 G HN 0.163 8.414 8.290 -0.065 0.000 0.576 42 S N -4.153 110.853 115.700 -1.157 0.000 4.035 42 S HA -0.359 3.923 4.470 -0.314 0.000 0.339 42 S C -0.950 173.307 174.600 -0.571 0.000 1.040 42 S CA -0.187 57.643 58.200 -0.617 0.000 0.972 42 S CB -1.190 61.921 63.200 -0.149 0.000 0.855 42 S HN -0.072 6.820 8.310 -2.289 0.045 0.496 43 I N -1.382 118.529 120.570 -1.099 0.000 2.286 43 I HA -0.238 3.684 4.170 -0.414 0.000 0.248 43 I C -0.732 175.327 176.117 -0.096 0.000 1.115 43 I CA 2.103 63.059 61.300 -0.572 0.000 1.392 43 I CB 0.205 37.761 38.000 -0.740 0.000 1.065 43 I HN -0.407 6.349 8.210 -2.423 0.000 0.418 44 L N -3.996 117.350 121.223 0.204 0.000 2.541 44 L HA 0.368 4.816 4.340 0.179 0.000 0.266 44 L C -2.526 174.561 176.870 0.361 0.000 0.966 44 L CA -2.770 52.246 54.840 0.294 0.000 0.871 44 L CB 1.648 43.899 42.059 0.321 0.000 1.232 44 L HN -0.637 7.818 8.230 0.404 0.017 0.408 45 P HA 0.183 4.753 4.420 0.249 0.000 0.254 45 P C -1.028 176.361 177.300 0.149 0.000 1.467 45 P CA -0.072 63.145 63.100 0.195 0.000 1.281 45 P CB -1.241 30.530 31.700 0.119 0.000 1.754 46 T N -0.068 114.569 114.554 0.138 0.000 2.550 46 T HA 0.245 4.624 4.350 0.049 0.000 0.256 46 T C -1.696 172.983 174.700 -0.036 0.000 0.866 46 T CA -2.746 59.379 62.100 0.042 0.000 1.163 46 T CB 2.403 71.289 68.868 0.030 0.000 1.460 46 T HN -0.039 8.312 8.240 0.205 0.013 0.498 47 V N -4.704 115.159 119.914 -0.085 0.000 2.975 47 V HA 1.005 5.234 4.120 -0.105 -0.171 0.318 47 V C -1.110 174.856 176.094 -0.213 0.000 1.077 47 V CA -3.414 58.815 62.300 -0.118 0.000 1.000 47 V CB 1.947 33.726 31.823 -0.073 0.000 1.066 47 V HN -0.602 7.546 8.190 -0.070 0.000 0.452 48 I N -3.022 117.424 120.570 -0.206 0.000 2.465 48 I HA 0.533 4.697 4.170 -0.308 -0.178 0.291 48 I C 0.177 176.200 176.117 -0.155 0.000 1.014 48 I CA -2.235 58.917 61.300 -0.246 0.000 1.093 48 I CB 2.190 40.021 38.000 -0.281 0.000 1.267 48 I HN 0.537 8.615 8.210 -0.152 0.040 0.431 49 I N 5.644 126.127 120.570 -0.145 0.000 2.577 49 I HA -0.017 4.334 4.170 -0.086 -0.233 0.299 49 I C 0.109 176.175 176.117 -0.085 0.000 1.157 49 I CA 0.575 61.815 61.300 -0.101 0.000 1.418 49 I CB -1.496 36.448 38.000 -0.093 0.000 1.467 49 I HN 0.252 8.357 8.210 -0.174 0.000 0.624 50 A N 8.975 131.754 122.820 -0.070 0.000 2.178 50 A HA -0.007 4.282 4.320 -0.053 0.000 0.211 50 A C -0.474 177.091 177.584 -0.032 0.000 1.157 50 A CA 0.852 52.859 52.037 -0.050 0.000 0.780 50 A CB 0.479 19.453 19.000 -0.045 0.000 0.828 50 A HN 0.276 8.372 8.150 -0.070 0.011 0.476 51 N N -3.576 115.103 118.700 -0.034 0.000 2.710 51 N HA 0.118 4.854 4.740 -0.006 0.000 0.257 51 N C -2.366 173.122 175.510 -0.037 0.000 1.327 51 N CA 0.301 53.339 53.050 -0.020 0.000 0.861 51 N CB 3.968 42.449 38.487 -0.009 0.000 1.532 51 N HN -0.734 7.574 8.380 -0.045 0.045 0.499 52 M N 0.933 120.511 119.600 -0.038 0.000 2.365 52 M HA 0.248 4.788 4.480 -0.073 -0.104 0.287 52 M C -2.032 174.222 176.300 -0.076 0.000 1.154 52 M CA -0.132 55.115 55.300 -0.087 0.000 0.941 52 M CB 4.221 36.721 32.600 -0.167 0.000 1.704 52 M HN 0.289 8.577 8.290 -0.003 0.000 0.479 53 M N 4.795 124.356 119.600 -0.066 0.000 2.538 53 M HA -0.060 4.431 4.480 0.019 0.000 0.327 53 M C -0.587 175.690 176.300 -0.038 0.000 1.545 53 M CA -0.276 55.010 55.300 -0.023 0.000 1.380 53 M CB -0.620 31.969 32.600 -0.019 0.000 1.657 53 M HN 0.469 8.574 8.290 -0.069 0.143 0.459 54 H N 5.854 124.918 119.070 -0.011 0.000 3.901 54 H HA -0.285 4.265 4.556 -0.010 0.000 0.233 54 H C 0.414 175.736 175.328 -0.009 0.000 1.479 54 H CA 1.712 57.754 56.048 -0.010 0.000 1.555 54 H CB -1.534 28.223 29.762 -0.009 0.000 1.802 54 H HN 0.492 8.876 8.280 0.173 0.000 0.666 55 G N 3.151 111.977 108.800 0.043 0.000 3.751 55 G HA2 -0.158 3.827 3.960 0.041 0.000 0.216 55 G HA3 -0.158 3.825 3.960 0.038 0.000 0.216 55 G C -1.354 173.547 174.900 0.002 0.000 0.911 55 G CA 0.298 45.417 45.100 0.032 0.000 0.869 55 G HN 0.231 8.488 8.290 -0.017 0.023 0.462 56 G N 0.514 109.305 108.800 -0.015 0.000 2.525 56 G HA2 0.288 4.238 3.960 -0.017 0.000 0.276 56 G HA3 0.288 4.231 3.960 -0.029 0.000 0.276 56 G C -1.786 173.094 174.900 -0.032 0.000 1.388 56 G CA -1.177 43.909 45.100 -0.024 0.000 1.050 56 G HN -0.435 7.844 8.290 -0.019 0.000 0.520 57 P HA -0.170 4.229 4.420 -0.035 0.000 0.226 57 P C 0.394 177.665 177.300 -0.047 0.000 1.153 57 P CA 1.486 64.561 63.100 -0.041 0.000 0.777 57 P CB -0.092 31.579 31.700 -0.048 0.000 0.794 58 A N 0.031 122.817 122.820 -0.057 0.000 1.872 58 A HA -0.270 4.016 4.320 -0.056 0.000 0.214 58 A C 1.681 179.216 177.584 -0.083 0.000 1.187 58 A CA 3.632 55.629 52.037 -0.068 0.000 0.614 58 A CB -1.025 17.927 19.000 -0.081 0.000 0.826 58 A HN -0.408 7.657 8.150 -0.056 0.052 0.442 59 E N -2.425 117.712 120.200 -0.104 0.000 2.158 59 E HA -0.252 4.010 4.350 -0.147 0.000 0.191 59 E C 1.810 178.382 176.600 -0.047 0.000 0.982 59 E CA 2.287 58.617 56.400 -0.117 0.000 0.823 59 E CB -0.192 29.414 29.700 -0.158 0.000 0.766 59 E HN -0.085 8.216 8.360 -0.097 0.000 0.468 60 K N -2.277 118.104 120.400 -0.031 0.000 2.032 60 K HA -0.243 4.075 4.320 -0.003 0.000 0.209 60 K C 2.097 178.691 176.600 -0.010 0.000 1.048 60 K CA 2.289 58.568 56.287 -0.013 0.000 0.927 60 K CB 0.006 32.498 32.500 -0.014 0.000 0.712 60 K HN -0.370 7.857 8.250 -0.039 0.000 0.441 61 S N -3.301 112.389 115.700 -0.017 0.000 2.344 61 S HA -0.242 4.229 4.470 0.002 0.000 0.217 61 S C 1.266 175.867 174.600 0.001 0.000 1.033 61 S CA 2.496 60.693 58.200 -0.005 0.000 1.017 61 S CB 0.786 63.983 63.200 -0.006 0.000 0.941 61 S HN -0.562 7.732 8.310 -0.027 0.000 0.430 62 G N -1.532 107.262 108.800 -0.009 0.000 2.284 62 G HA2 -0.343 3.608 3.960 -0.016 0.000 0.216 62 G HA3 -0.343 3.619 3.960 0.004 0.000 0.216 62 G C 0.299 175.198 174.900 -0.001 0.000 1.009 62 G CA -0.013 45.083 45.100 -0.006 0.000 0.625 62 G HN -0.488 7.789 8.290 -0.021 0.000 0.501 63 K N 0.581 120.987 120.400 0.011 0.000 2.211 63 K HA -0.269 4.065 4.320 0.022 0.000 0.204 63 K C 0.077 176.682 176.600 0.007 0.000 1.047 63 K CA 1.719 58.019 56.287 0.021 0.000 0.935 63 K CB 0.323 32.851 32.500 0.047 0.000 0.728 63 K HN -0.373 7.803 8.250 0.015 0.083 0.452 64 L N -2.294 118.922 121.223 -0.010 0.000 2.282 64 L HA 0.019 4.347 4.340 -0.022 0.000 0.288 64 L C -1.938 174.904 176.870 -0.047 0.000 1.033 64 L CA -0.874 53.949 54.840 -0.028 0.000 0.807 64 L CB 0.722 42.759 42.059 -0.037 0.000 1.209 64 L HN -0.388 7.797 8.230 -0.014 0.036 0.423 65 N N 0.339 119.011 118.700 -0.046 0.000 2.264 65 N HA 0.202 4.904 4.740 -0.064 0.000 0.288 65 N C -1.098 174.380 175.510 -0.054 0.000 1.094 65 N CA -1.447 51.574 53.050 -0.049 0.000 0.817 65 N CB 2.559 41.030 38.487 -0.027 0.000 1.604 65 N HN -0.471 8.019 8.380 -0.043 -0.136 0.473 66 I N 0.426 120.965 120.570 -0.051 0.000 2.993 66 I HA -0.549 3.701 4.170 -0.065 -0.119 0.301 66 I C 1.916 178.001 176.117 -0.054 0.000 1.229 66 I CA 1.725 62.995 61.300 -0.051 0.000 1.435 66 I CB -1.217 36.767 38.000 -0.027 0.000 1.328 66 I HN 0.448 8.627 8.210 -0.051 0.000 0.584 67 G N 6.191 114.944 108.800 -0.078 0.000 2.141 67 G HA2 -0.409 3.491 3.960 -0.100 0.000 0.231 67 G HA3 -0.409 3.517 3.960 -0.057 0.000 0.231 67 G C -1.277 173.544 174.900 -0.131 0.000 0.984 67 G CA -0.285 44.761 45.100 -0.089 0.000 0.660 67 G HN 0.439 8.676 8.290 -0.088 0.000 0.525 68 D N -0.401 119.910 120.400 -0.148 0.000 2.228 68 D HA 0.243 4.882 4.640 -0.177 -0.105 0.247 68 D C -1.333 174.806 176.300 -0.268 0.000 0.995 68 D CA -0.928 52.966 54.000 -0.177 0.000 0.903 68 D CB 1.728 42.460 40.800 -0.113 0.000 1.205 68 D HN -0.706 7.544 8.370 -0.127 0.043 0.459 69 Q N 0.435 120.035 119.800 -0.333 0.000 2.347 69 Q HA 0.652 4.952 4.340 -0.407 -0.205 0.262 69 Q C -0.273 175.604 176.000 -0.206 0.000 0.980 69 Q CA -1.528 54.037 55.803 -0.397 0.000 0.867 69 Q CB 1.831 30.167 28.738 -0.669 0.000 1.242 69 Q HN -0.092 8.002 8.270 -0.294 0.000 0.453 70 I N 5.260 125.748 120.570 -0.135 0.000 2.371 70 I HA -0.153 4.009 4.170 -0.014 0.000 0.290 70 I C -0.578 175.546 176.117 0.012 0.000 1.028 70 I CA 1.276 62.552 61.300 -0.040 0.000 1.345 70 I CB -0.555 37.426 38.000 -0.032 0.000 1.407 70 I HN -0.063 8.049 8.210 -0.163 0.000 0.501 71 M N 8.638 128.294 119.600 0.095 0.000 2.369 71 M HA -0.030 4.523 4.480 0.122 0.000 0.254 71 M C -0.320 176.040 176.300 0.100 0.000 1.136 71 M CA 1.669 57.056 55.300 0.145 0.000 1.190 71 M CB 1.219 33.999 32.600 0.301 0.000 1.289 71 M HN 0.466 8.830 8.290 0.124 0.000 0.468 72 S N -3.048 112.710 115.700 0.097 0.000 2.549 72 S HA 0.655 5.313 4.470 0.052 -0.157 0.280 72 S C -1.759 172.876 174.600 0.058 0.000 1.109 72 S CA -1.244 56.994 58.200 0.064 0.000 0.905 72 S CB 3.005 66.238 63.200 0.055 0.000 1.081 72 S HN -0.729 7.655 8.310 0.123 0.000 0.477 73 I N 1.464 122.060 120.570 0.042 0.000 2.382 73 I HA 0.242 4.554 4.170 0.051 -0.111 0.286 73 I C 0.092 176.232 176.117 0.039 0.000 1.002 73 I CA -1.080 60.244 61.300 0.040 0.000 1.135 73 I CB 1.556 39.571 38.000 0.024 0.000 1.288 73 I HN 0.209 8.440 8.210 0.036 0.000 0.448 74 N N 5.898 124.629 118.700 0.053 0.000 2.714 74 N HA -0.372 4.411 4.740 0.072 0.000 0.250 74 N C -0.548 174.985 175.510 0.039 0.000 1.117 74 N CA 1.770 54.851 53.050 0.052 0.000 0.719 74 N CB -1.430 37.079 38.487 0.037 0.000 1.081 74 N HN 1.246 9.565 8.380 0.068 0.102 0.557 75 G N -5.339 103.483 108.800 0.036 0.000 2.284 75 G HA2 -0.333 3.641 3.960 0.022 0.000 0.216 75 G HA3 -0.333 3.641 3.960 0.023 0.000 0.216 75 G C -0.212 174.702 174.900 0.024 0.000 1.009 75 G CA -0.248 44.867 45.100 0.026 0.000 0.625 75 G HN 0.327 8.608 8.290 0.041 0.034 0.501 76 T N 7.557 122.125 114.554 0.024 0.000 2.825 76 T HA -0.262 4.099 4.350 0.019 0.000 0.270 76 T C -0.324 174.393 174.700 0.028 0.000 0.919 76 T CA 1.755 63.868 62.100 0.022 0.000 1.159 76 T CB -0.556 68.323 68.868 0.018 0.000 0.889 76 T HN -0.071 8.020 8.240 0.026 0.165 0.565 77 S N 7.735 123.452 115.700 0.028 0.000 2.516 77 S HA -0.162 4.335 4.470 0.044 0.000 0.282 77 S C 0.084 174.706 174.600 0.037 0.000 1.286 77 S CA 1.600 59.822 58.200 0.036 0.000 1.066 77 S CB -0.087 63.132 63.200 0.033 0.000 0.884 77 S HN 0.152 8.476 8.310 0.023 0.000 0.491 78 L N 3.637 124.888 121.223 0.045 0.000 2.575 78 L HA 0.184 4.543 4.340 0.031 0.000 0.228 78 L C 0.356 177.257 176.870 0.052 0.000 1.075 78 L CA -0.187 54.677 54.840 0.040 0.000 0.867 78 L CB 0.440 42.518 42.059 0.031 0.000 1.097 78 L HN 0.785 8.938 8.230 0.056 0.110 0.485 79 V N 0.508 120.465 119.914 0.072 0.000 2.456 79 V HA -0.343 3.977 4.120 0.099 -0.141 0.247 79 V C 0.864 177.000 176.094 0.071 0.000 1.056 79 V CA 1.571 63.925 62.300 0.090 0.000 1.203 79 V CB -2.486 29.407 31.823 0.116 0.000 1.185 79 V HN -0.640 7.595 8.190 0.076 0.000 0.477 80 G N 6.105 114.943 108.800 0.063 0.000 3.514 80 G HA2 -0.153 3.839 3.960 0.055 0.000 0.197 80 G HA3 -0.153 3.834 3.960 0.045 0.000 0.197 80 G C -1.056 173.868 174.900 0.040 0.000 1.098 80 G CA 0.090 45.220 45.100 0.051 0.000 0.884 80 G HN 0.263 8.582 8.290 0.065 0.011 0.433 81 L N 0.159 121.403 121.223 0.035 0.000 2.453 81 L HA 0.496 4.851 4.340 0.024 0.000 0.261 81 L C -1.835 175.050 176.870 0.025 0.000 1.179 81 L CA -1.659 53.196 54.840 0.026 0.000 0.813 81 L CB -1.333 40.739 42.059 0.021 0.000 1.110 81 L HN -0.630 7.622 8.230 0.037 0.000 0.466 82 P HA 0.003 4.435 4.420 0.021 0.000 0.296 82 P C -0.179 177.127 177.300 0.010 0.000 1.295 82 P CA -1.036 62.074 63.100 0.016 0.000 0.754 82 P CB 1.014 32.722 31.700 0.013 0.000 1.311 83 L N -1.182 120.044 121.223 0.005 0.000 2.068 83 L HA -0.157 4.179 4.340 -0.007 0.000 0.204 83 L C 1.990 178.858 176.870 -0.003 0.000 1.076 83 L CA 3.568 58.407 54.840 -0.003 0.000 0.753 83 L CB -0.513 41.542 42.059 -0.006 0.000 0.910 83 L HN 0.059 8.293 8.230 0.007 0.000 0.439 84 S N -1.430 114.270 115.700 -0.000 0.000 2.387 84 S HA -0.248 4.220 4.470 -0.003 0.000 0.230 84 S C 1.088 175.688 174.600 0.000 0.000 1.035 84 S CA 3.492 61.692 58.200 -0.001 0.000 1.014 84 S CB -0.528 62.672 63.200 0.001 0.000 0.836 84 S HN 0.047 8.358 8.310 0.001 0.000 0.466 85 T N 3.716 118.272 114.554 0.003 0.000 2.708 85 T HA -0.284 4.068 4.350 0.004 0.000 0.266 85 T C 1.591 176.293 174.700 0.003 0.000 1.037 85 T CA 4.924 67.026 62.100 0.004 0.000 1.146 85 T CB -0.340 68.532 68.868 0.008 0.000 0.865 85 T HN -0.104 8.127 8.240 0.004 0.011 0.435 86 C N 1.183 120.484 119.300 0.002 0.000 2.413 86 C HA -0.416 4.046 4.460 0.003 0.000 0.276 86 C C 1.535 176.522 174.990 -0.005 0.000 1.236 86 C CA 4.248 63.266 59.018 -0.001 0.000 1.735 86 C CB -0.968 26.769 27.740 -0.006 0.000 2.031 86 C HN -0.657 7.574 8.230 0.002 0.000 0.474 87 Q N -0.347 119.449 119.800 -0.008 0.000 2.112 87 Q HA -0.472 3.860 4.340 -0.013 0.000 0.206 87 Q C 2.750 178.746 176.000 -0.007 0.000 0.987 87 Q CA 3.410 59.207 55.803 -0.010 0.000 0.858 87 Q CB -0.331 28.401 28.738 -0.010 0.000 0.905 87 Q HN 0.272 8.538 8.270 -0.007 0.000 0.420 88 S N -0.664 115.034 115.700 -0.004 0.000 2.382 88 S HA -0.258 4.209 4.470 -0.004 0.000 0.228 88 S C 1.977 176.576 174.600 -0.002 0.000 1.027 88 S CA 3.704 61.902 58.200 -0.003 0.000 0.991 88 S CB -0.495 62.705 63.200 -0.001 0.000 0.823 88 S HN -0.404 7.820 8.310 -0.003 0.084 0.469 89 I N 0.835 121.405 120.570 -0.001 0.000 2.163 89 I HA -0.390 3.781 4.170 0.002 0.000 0.243 89 I C 1.933 178.049 176.117 -0.003 0.000 1.085 89 I CA 2.419 63.720 61.300 0.001 0.000 1.347 89 I CB -0.968 37.035 38.000 0.004 0.000 1.044 89 I HN -0.756 7.332 8.210 -0.001 0.122 0.408 90 I N -1.367 119.199 120.570 -0.006 0.000 2.193 90 I HA -0.474 3.690 4.170 -0.009 0.000 0.240 90 I C 2.130 178.240 176.117 -0.012 0.000 1.084 90 I CA 3.944 65.238 61.300 -0.010 0.000 1.365 90 I CB -0.296 37.695 38.000 -0.014 0.000 1.064 90 I HN -0.398 7.808 8.210 -0.006 0.000 0.410 91 K N -0.227 120.167 120.400 -0.011 0.000 2.281 91 K HA -0.264 4.048 4.320 -0.013 0.000 0.203 91 K C 2.748 179.342 176.600 -0.010 0.000 1.046 91 K CA 2.822 59.102 56.287 -0.011 0.000 0.938 91 K CB -1.357 31.137 32.500 -0.009 0.000 0.737 91 K HN 0.200 8.444 8.250 -0.010 0.000 0.458 92 G N -1.597 107.198 108.800 -0.008 0.000 2.402 92 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.216 92 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.216 92 G C 0.667 175.562 174.900 -0.009 0.000 1.162 92 G CA 1.490 46.587 45.100 -0.006 0.000 0.777 92 G HN -0.203 8.040 8.290 -0.007 0.043 0.539 93 L N -2.397 118.820 121.223 -0.011 0.000 2.998 93 L HA 0.334 4.666 4.340 -0.013 0.000 0.234 93 L C -0.371 176.487 176.870 -0.019 0.000 1.350 93 L CA -1.437 53.394 54.840 -0.014 0.000 1.202 93 L CB -1.562 40.488 42.059 -0.015 0.000 1.583 93 L HN -0.628 7.500 8.230 -0.010 0.096 0.456 94 K N 1.098 121.488 120.400 -0.017 0.000 2.504 94 K HA -0.211 4.096 4.320 -0.022 0.000 0.195 94 K C -0.790 175.798 176.600 -0.021 0.000 1.036 94 K CA 1.710 57.985 56.287 -0.019 0.000 0.984 94 K CB -0.054 32.437 32.500 -0.015 0.000 0.788 94 K HN -0.657 7.492 8.250 -0.014 0.093 0.488 95 N N -2.884 115.803 118.700 -0.021 0.000 2.416 95 N HA 0.135 4.861 4.740 -0.023 0.000 0.267 95 N C -1.172 174.321 175.510 -0.027 0.000 1.294 95 N CA -0.716 52.321 53.050 -0.022 0.000 0.891 95 N CB 0.147 38.624 38.487 -0.017 0.000 1.238 95 N HN -0.088 8.211 8.380 -0.019 0.070 0.508 96 Q N -0.796 118.983 119.800 -0.034 0.000 2.221 96 Q HA 0.173 4.491 4.340 -0.038 0.000 0.242 96 Q C -0.091 175.873 176.000 -0.060 0.000 0.940 96 Q CA -0.095 55.681 55.803 -0.045 0.000 0.896 96 Q CB 1.794 30.503 28.738 -0.049 0.000 1.226 96 Q HN -0.832 7.352 8.270 -0.034 0.065 0.463 97 S N -0.093 115.563 115.700 -0.073 0.000 2.523 97 S HA 0.075 4.698 4.470 -0.079 -0.200 0.217 97 S C -0.343 174.167 174.600 -0.151 0.000 0.996 97 S CA 0.082 58.229 58.200 -0.089 0.000 0.921 97 S CB 0.744 63.905 63.200 -0.066 0.000 0.829 97 S HN 0.379 8.649 8.310 -0.067 0.000 0.495 98 R N -0.685 119.702 120.500 -0.189 0.000 2.549 98 R HA 0.201 4.467 4.340 -0.418 -0.177 0.291 98 R C -1.689 174.429 176.300 -0.304 0.000 1.164 98 R CA -0.191 55.690 56.100 -0.365 0.000 0.973 98 R CB 2.520 32.537 30.300 -0.472 0.000 1.210 98 R HN -0.555 7.632 8.270 -0.138 0.000 0.422 99 V N 6.959 126.699 119.914 -0.290 0.000 2.320 99 V HA 0.122 4.338 4.120 -0.080 -0.143 0.265 99 V C -1.160 174.910 176.094 -0.040 0.000 1.048 99 V CA -0.440 61.783 62.300 -0.128 0.000 0.865 99 V CB 0.445 32.221 31.823 -0.078 0.000 1.043 99 V HN 0.843 8.713 8.190 -0.331 0.121 0.474 100 K N 9.699 130.159 120.400 0.100 0.000 2.231 100 K HA 0.502 5.343 4.320 0.550 -0.191 0.275 100 K C -1.447 175.255 176.600 0.170 0.000 1.105 100 K CA -0.919 55.558 56.287 0.316 0.000 0.931 100 K CB 0.243 32.980 32.500 0.396 0.000 1.296 100 K HN 0.506 9.132 8.250 0.063 -0.338 0.446 101 L N 4.712 126.026 121.223 0.152 0.000 2.334 101 L HA 0.645 5.189 4.340 0.087 -0.152 0.272 101 L C -0.521 176.416 176.870 0.112 0.000 1.020 101 L CA -1.585 53.316 54.840 0.102 0.000 0.812 101 L CB 2.228 44.329 42.059 0.069 0.000 1.264 101 L HN 0.661 8.897 8.230 0.188 0.106 0.439 102 N N 0.612 119.382 118.700 0.117 0.000 2.776 102 N HA 0.364 5.334 4.740 0.163 -0.132 0.245 102 N C -1.114 174.545 175.510 0.249 0.000 1.121 102 N CA -0.121 53.032 53.050 0.171 0.000 0.852 102 N CB 1.451 40.018 38.487 0.132 0.000 1.142 102 N HN -0.040 8.402 8.380 0.105 0.000 0.514 103 I N -1.536 119.141 120.570 0.179 0.000 2.982 103 I HA 0.896 5.209 4.170 0.059 -0.107 0.312 103 I C -2.544 173.550 176.117 -0.038 0.000 1.041 103 I CA -2.709 58.628 61.300 0.062 0.000 1.053 103 I CB 4.059 42.053 38.000 -0.010 0.000 1.248 103 I HN 0.326 8.625 8.210 0.148 0.000 0.471 104 V N 0.404 120.164 119.914 -0.257 0.000 2.350 104 V HA 0.512 4.576 4.120 -0.275 -0.109 0.285 104 V C 0.093 176.086 176.094 -0.170 0.000 1.014 104 V CA -2.151 59.939 62.300 -0.350 0.000 0.831 104 V CB 0.066 31.494 31.823 -0.659 0.000 1.000 104 V HN 0.609 8.541 8.190 -0.243 0.113 0.433 105 R N 0.000 120.449 120.500 -0.086 0.000 2.786 105 R HA 0.000 4.448 4.340 -0.061 -0.144 0.208 105 R CA 0.000 56.070 56.100 -0.049 0.000 0.921 105 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 105 R HN 0.000 8.234 8.270 -0.060 0.000 0.535