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 2ncm_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVLQVDIVPS QGEISVGESK FFLcQVAGDA KDKDISWFSP NGEKLSPNQQ DATA SEQUENCE RISVVWNDDD SSTLTIYNAN IDDAGIYKcV VTAEDGTQSE ATVNVKIFQ 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 R HA 0.000 4.340 4.340 0.001 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.100 56.100 0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 V N -1.711 118.205 119.914 0.003 0.000 3.184 2 V HA 0.129 4.252 4.120 0.006 0.000 0.214 2 V C -0.664 175.434 176.094 0.006 0.000 1.570 2 V CA 0.155 62.458 62.300 0.005 0.000 1.160 2 V CB 1.277 33.103 31.823 0.006 0.000 1.098 2 V HN -0.219 7.972 8.190 0.002 0.000 0.483 3 L N 2.924 124.150 121.223 0.005 0.000 2.540 3 L HA -0.176 4.234 4.340 0.010 -0.064 0.276 3 L C -0.502 176.370 176.870 0.004 0.000 1.212 3 L CA 1.103 55.946 54.840 0.006 0.000 0.893 3 L CB -0.179 41.882 42.059 0.004 0.000 1.138 3 L HN -0.264 7.969 8.230 0.004 0.000 0.491 4 Q N 2.860 122.664 119.800 0.006 0.000 2.359 4 Q HA 0.289 4.630 4.340 0.001 0.000 0.274 4 Q C -2.533 173.470 176.000 0.004 0.000 1.074 4 Q CA -1.381 54.425 55.803 0.005 0.000 0.810 4 Q CB 4.407 33.151 28.738 0.010 0.000 1.342 4 Q HN 0.072 8.348 8.270 0.010 0.000 0.427 5 V N 3.447 123.360 119.914 -0.002 0.000 2.932 5 V HA 0.805 5.139 4.120 -0.000 -0.214 0.307 5 V C -1.662 174.429 176.094 -0.005 0.000 1.147 5 V CA -1.929 60.365 62.300 -0.010 0.000 0.951 5 V CB 3.121 34.921 31.823 -0.037 0.000 1.031 5 V HN 0.264 8.452 8.190 -0.003 0.000 0.426 6 D N 3.074 123.478 120.400 0.007 0.000 2.871 6 D HA 0.283 4.931 4.640 0.013 0.000 0.209 6 D C -2.012 174.320 176.300 0.055 0.000 1.292 6 D CA -0.233 53.781 54.000 0.024 0.000 0.869 6 D CB 4.504 45.324 40.800 0.032 0.000 1.663 6 D HN 0.215 8.591 8.370 0.010 0.000 0.557 7 I N 2.707 123.319 120.570 0.070 0.000 2.385 7 I HA 0.558 5.069 4.170 0.185 -0.230 0.294 7 I C -1.041 175.179 176.117 0.171 0.000 0.988 7 I CA -0.902 60.489 61.300 0.152 0.000 1.265 7 I CB 1.511 39.614 38.000 0.172 0.000 1.388 7 I HN 0.488 8.727 8.210 0.047 0.000 0.480 8 V N 4.500 124.544 119.914 0.217 0.000 2.656 8 V HA 0.467 4.680 4.120 0.156 0.000 0.307 8 V C -2.380 173.839 176.094 0.210 0.000 1.051 8 V CA -4.396 58.011 62.300 0.177 0.000 0.893 8 V CB 1.987 33.878 31.823 0.115 0.000 0.999 8 V HN 0.184 8.526 8.190 0.253 0.000 0.426 9 P HA 0.391 4.874 4.420 0.104 0.000 0.277 9 P C -1.305 176.110 177.300 0.191 0.000 1.271 9 P CA -0.838 62.351 63.100 0.149 0.000 0.795 9 P CB 1.335 33.091 31.700 0.094 0.000 1.101 10 S N -3.185 112.587 115.700 0.120 0.000 2.355 10 S HA -0.273 4.251 4.470 0.091 0.000 0.222 10 S C -0.430 174.225 174.600 0.091 0.000 1.031 10 S CA 2.147 60.402 58.200 0.092 0.000 0.993 10 S CB 0.637 63.875 63.200 0.062 0.000 0.859 10 S HN 0.028 8.394 8.310 0.094 0.000 0.453 11 Q N -0.565 119.298 119.800 0.104 0.000 2.303 11 Q HA 0.559 5.136 4.340 0.090 -0.182 0.267 11 Q C -0.905 175.185 176.000 0.150 0.000 1.011 11 Q CA -1.434 54.432 55.803 0.105 0.000 0.740 11 Q CB 2.318 31.102 28.738 0.078 0.000 1.250 11 Q HN -0.540 7.791 8.270 0.101 0.000 0.458 12 G N 3.690 112.624 108.800 0.223 0.000 2.716 12 G HA2 0.292 4.352 3.960 0.166 0.000 0.333 12 G HA3 0.292 4.523 3.960 0.450 0.000 0.333 12 G C -1.622 173.395 174.900 0.196 0.000 1.168 12 G CA -0.571 44.684 45.100 0.259 0.000 1.064 12 G HN 0.227 8.636 8.290 0.198 0.000 0.479 13 E N 5.882 126.183 120.200 0.168 0.000 2.316 13 E HA 0.224 4.684 4.350 0.183 0.000 0.275 13 E C -1.077 175.578 176.600 0.093 0.000 1.029 13 E CA 0.428 56.960 56.400 0.220 0.000 0.871 13 E CB 0.997 30.937 29.700 0.400 0.000 1.022 13 E HN 0.190 8.642 8.360 0.154 0.000 0.418 14 I N 1.470 121.882 120.570 -0.262 0.000 3.264 14 I HA 0.372 4.437 4.170 -0.175 0.000 0.315 14 I C -1.701 173.767 176.117 -1.082 0.000 1.154 14 I CA -2.497 58.562 61.300 -0.402 0.000 0.962 14 I CB 4.440 42.311 38.000 -0.216 0.000 1.265 14 I HN -0.080 7.787 8.210 -0.392 0.108 0.463 15 S N -0.270 115.108 115.700 -0.537 0.000 2.607 15 S HA 0.390 4.533 4.470 -0.754 -0.125 0.303 15 S C -0.224 174.257 174.600 -0.197 0.000 1.086 15 S CA -1.446 56.513 58.200 -0.402 0.000 0.995 15 S CB 2.538 65.750 63.200 0.020 0.000 1.084 15 S HN -0.049 8.101 8.310 -0.266 0.000 0.507 16 V N 2.006 121.853 119.914 -0.112 0.000 2.673 16 V HA -0.536 3.712 4.120 -0.068 -0.169 0.303 16 V C 1.710 177.790 176.094 -0.023 0.000 1.046 16 V CA 1.515 63.783 62.300 -0.053 0.000 1.126 16 V CB -0.685 31.128 31.823 -0.016 0.000 0.934 16 V HN -0.219 7.922 8.190 -0.082 0.000 0.487 17 G N 6.367 115.158 108.800 -0.014 0.000 2.195 17 G HA2 -0.388 3.736 3.960 0.008 0.000 0.246 17 G HA3 -0.388 3.573 3.960 0.003 0.000 0.246 17 G C -0.762 174.137 174.900 -0.002 0.000 0.984 17 G CA -0.254 44.846 45.100 -0.000 0.000 0.633 17 G HN 0.164 8.445 8.290 -0.016 0.000 0.525 18 E N 1.103 121.291 120.200 -0.020 0.000 2.227 18 E HA 0.378 4.723 4.350 -0.009 0.000 0.268 18 E C -0.903 175.688 176.600 -0.015 0.000 0.990 18 E CA -1.696 54.691 56.400 -0.022 0.000 0.856 18 E CB 1.864 31.536 29.700 -0.046 0.000 1.159 18 E HN -0.396 7.863 8.360 -0.039 0.078 0.401 19 S N 0.025 115.725 115.700 -0.000 0.000 2.687 19 S HA 0.575 5.509 4.470 0.038 -0.441 0.283 19 S C -0.008 174.547 174.600 -0.075 0.000 1.170 19 S CA -1.250 56.965 58.200 0.027 0.000 1.008 19 S CB 1.864 65.145 63.200 0.135 0.000 1.026 19 S HN 0.143 8.451 8.310 -0.004 0.000 0.541 20 K N -2.510 117.816 120.400 -0.124 0.000 2.606 20 K HA 0.228 4.255 4.320 -0.489 0.000 0.259 20 K C -1.854 174.481 176.600 -0.442 0.000 1.001 20 K CA -0.498 55.572 56.287 -0.362 0.000 0.881 20 K CB 1.892 34.219 32.500 -0.289 0.000 1.288 20 K HN -0.068 8.044 8.250 -0.068 0.097 0.452 21 F N -0.028 119.578 119.950 -0.573 0.000 2.480 21 F HA 0.769 5.289 4.527 -0.449 -0.262 0.329 21 F C -1.714 173.610 175.800 -0.794 0.000 1.091 21 F CA -2.874 54.804 58.000 -0.536 0.000 0.972 21 F CB 2.422 41.233 39.000 -0.316 0.000 1.150 21 F HN -0.131 7.491 8.300 -1.130 0.000 0.467 22 F N 1.366 121.291 119.950 -0.040 0.000 2.427 22 F HA 0.230 4.901 4.527 0.007 -0.140 0.348 22 F C -0.661 175.242 175.800 0.172 0.000 1.125 22 F CA -1.529 56.485 58.000 0.023 0.000 0.989 22 F CB 2.467 41.463 39.000 -0.007 0.000 1.165 22 F HN -0.129 8.060 8.300 -0.003 0.110 0.442 23 L N 3.802 125.215 121.223 0.316 0.000 2.369 23 L HA 0.137 4.615 4.340 0.229 0.000 0.279 23 L C -1.854 175.178 176.870 0.270 0.000 1.108 23 L CA -0.611 54.385 54.840 0.260 0.000 0.852 23 L CB 0.950 43.126 42.059 0.195 0.000 1.169 23 L HN 0.186 8.564 8.230 0.247 0.000 0.452 24 c N 9.552 128.326 118.600 0.291 0.000 2.135 24 c HA 0.336 5.158 4.570 0.160 -0.156 0.345 24 c C -0.837 173.323 174.090 0.115 0.000 1.067 24 c CA -1.983 54.464 56.329 0.197 0.000 1.517 24 c CB -1.568 41.049 42.510 0.178 0.000 1.923 24 c HN 0.496 8.908 8.230 0.303 0.000 0.466 25 Q N 7.247 127.101 119.800 0.089 0.000 2.260 25 Q HA 0.191 4.574 4.340 0.071 0.000 0.238 25 Q C -1.852 174.176 176.000 0.046 0.000 0.948 25 Q CA -0.298 55.545 55.803 0.067 0.000 0.895 25 Q CB 2.277 31.052 28.738 0.062 0.000 1.218 25 Q HN -0.056 8.271 8.270 0.094 0.000 0.470 26 V N -5.330 114.610 119.914 0.043 0.000 3.167 26 V HA 0.903 5.192 4.120 0.024 -0.155 0.310 26 V C -2.131 173.980 176.094 0.030 0.000 1.207 26 V CA -3.520 58.800 62.300 0.033 0.000 1.059 26 V CB 3.698 35.544 31.823 0.037 0.000 1.079 26 V HN -0.025 8.194 8.190 0.048 0.000 0.446 27 A N -0.969 121.865 122.820 0.023 0.000 2.540 27 A HA 0.341 4.675 4.320 0.023 0.000 0.297 27 A C -2.468 175.126 177.584 0.017 0.000 1.056 27 A CA -0.258 51.792 52.037 0.021 0.000 0.700 27 A CB 2.006 21.017 19.000 0.018 0.000 1.280 27 A HN 0.002 8.082 8.150 0.020 0.083 0.398 28 G N -1.255 107.555 108.800 0.016 0.000 2.320 28 G HA2 -0.145 3.816 3.960 0.012 0.000 0.274 28 G HA3 -0.145 3.873 3.960 0.013 -0.050 0.274 28 G C -2.645 172.263 174.900 0.014 0.000 1.324 28 G CA 0.174 45.282 45.100 0.014 0.000 0.957 28 G HN -0.242 8.059 8.290 0.018 0.000 0.481 29 D N -2.603 117.805 120.400 0.012 0.000 3.710 29 D HA -0.004 4.644 4.640 0.014 0.000 0.274 29 D C -1.057 175.249 176.300 0.010 0.000 1.572 29 D CA 0.463 54.470 54.000 0.012 0.000 0.782 29 D CB 0.346 41.153 40.800 0.011 0.000 1.393 29 D HN -0.026 8.351 8.370 0.011 0.000 0.671 30 A N 1.031 123.857 122.820 0.010 0.000 3.004 30 A HA 0.093 4.417 4.320 0.007 0.000 0.286 30 A C -0.727 176.862 177.584 0.008 0.000 1.632 30 A CA 0.060 52.102 52.037 0.008 0.000 1.339 30 A CB -0.910 18.094 19.000 0.007 0.000 1.136 30 A HN -0.055 8.102 8.150 0.011 0.000 0.577 31 K N -0.500 119.904 120.400 0.007 0.000 1.312 31 K HA -0.315 4.009 4.320 0.006 0.000 0.723 31 K C -1.919 174.686 176.600 0.008 0.000 1.921 31 K CA 0.296 56.587 56.287 0.006 0.000 1.159 31 K CB -1.625 30.878 32.500 0.005 0.000 2.100 31 K HN -0.419 7.803 8.250 0.007 0.033 0.497 32 D N 3.080 123.484 120.400 0.006 0.000 2.458 32 D HA -0.186 4.459 4.640 0.008 0.000 0.243 32 D C -0.328 175.978 176.300 0.010 0.000 1.146 32 D CA 0.906 54.910 54.000 0.006 0.000 0.877 32 D CB 0.335 41.135 40.800 0.001 0.000 1.176 32 D HN 0.083 8.455 8.370 0.004 0.000 0.461 33 K N 2.464 122.874 120.400 0.016 0.000 2.259 33 K HA 0.735 5.298 4.320 0.021 -0.231 0.249 33 K C -1.017 175.600 176.600 0.029 0.000 0.942 33 K CA -1.328 54.974 56.287 0.024 0.000 0.816 33 K CB 3.484 36.002 32.500 0.031 0.000 1.155 33 K HN 0.191 8.451 8.250 0.017 0.000 0.428 34 D N 1.015 121.436 120.400 0.035 0.000 2.423 34 D HA 0.325 4.982 4.640 0.028 0.000 0.235 34 D C -1.475 174.879 176.300 0.091 0.000 1.011 34 D CA -1.344 52.681 54.000 0.041 0.000 0.963 34 D CB 3.974 44.784 40.800 0.017 0.000 1.349 34 D HN 0.019 8.409 8.370 0.035 0.000 0.508 35 I N -1.298 119.368 120.570 0.160 0.000 2.689 35 I HA 0.141 4.491 4.170 0.132 -0.101 0.299 35 I C -0.298 175.992 176.117 0.290 0.000 1.059 35 I CA -1.021 60.427 61.300 0.247 0.000 1.055 35 I CB 3.459 41.722 38.000 0.438 0.000 1.243 35 I HN 0.241 8.526 8.210 0.125 0.000 0.425 36 S N 2.875 118.657 115.700 0.137 0.000 2.588 36 S HA 0.247 4.848 4.470 0.218 0.000 0.275 36 S C -1.847 172.669 174.600 -0.141 0.000 1.130 36 S CA -0.474 57.770 58.200 0.072 0.000 0.855 36 S CB 3.086 66.306 63.200 0.033 0.000 1.116 36 S HN 0.050 8.370 8.310 0.016 0.000 0.472 37 W N 0.346 121.514 121.300 -0.220 0.000 2.781 37 W HA 0.404 5.310 4.660 0.034 -0.226 0.333 37 W C -1.351 174.936 176.519 -0.388 0.000 1.047 37 W CA -1.251 56.006 57.345 -0.145 0.000 1.236 37 W CB 3.844 33.266 29.460 -0.064 0.000 1.394 37 W HN 0.397 8.519 8.180 -0.098 0.000 0.466 38 F N 2.803 122.924 119.950 0.285 0.000 2.427 38 F HA 0.226 4.850 4.527 0.161 0.000 0.348 38 F C -0.628 175.258 175.800 0.144 0.000 1.125 38 F CA -1.425 56.676 58.000 0.168 0.000 0.989 38 F CB 2.109 41.149 39.000 0.066 0.000 1.165 38 F HN 0.112 8.581 8.300 0.472 0.114 0.442 39 S N 3.886 119.704 115.700 0.197 0.000 2.572 39 S HA 0.181 4.530 4.470 -0.202 0.000 0.279 39 S C 0.178 174.711 174.600 -0.112 0.000 1.341 39 S CA -1.735 56.439 58.200 -0.043 0.000 1.043 39 S CB 0.393 63.577 63.200 -0.027 0.000 0.887 39 S HN 0.106 8.523 8.310 0.177 0.000 0.516 40 P HA -0.129 4.303 4.420 -0.160 -0.108 0.221 40 P C -0.568 176.669 177.300 -0.105 0.000 1.141 40 P CA 1.550 64.521 63.100 -0.214 0.000 0.794 40 P CB -0.159 31.364 31.700 -0.295 0.000 0.764 41 N N -2.474 116.179 118.700 -0.078 0.000 2.515 41 N HA -0.053 4.664 4.740 -0.039 0.000 0.191 41 N C 0.674 176.183 175.510 -0.002 0.000 1.182 41 N CA 0.251 53.281 53.050 -0.034 0.000 0.879 41 N CB -0.116 38.357 38.487 -0.023 0.000 0.984 41 N HN -0.522 7.733 8.380 -0.097 0.066 0.453 42 G N -0.415 108.392 108.800 0.012 0.000 2.248 42 G HA2 -0.370 3.603 3.960 0.022 0.000 0.263 42 G HA3 -0.370 3.595 3.960 0.008 0.000 0.263 42 G C -1.538 173.419 174.900 0.095 0.000 1.082 42 G CA 0.264 45.383 45.100 0.032 0.000 0.863 42 G HN -0.288 7.908 8.290 0.001 0.095 0.495 43 E N -4.254 116.048 120.200 0.171 0.000 2.381 43 E HA 0.075 4.604 4.350 0.299 0.000 0.286 43 E C -2.193 174.547 176.600 0.234 0.000 0.960 43 E CA -2.105 54.429 56.400 0.224 0.000 0.793 43 E CB 2.498 32.266 29.700 0.114 0.000 1.225 43 E HN -0.491 7.962 8.360 0.155 0.000 0.420 44 K N 3.808 124.334 120.400 0.209 0.000 2.527 44 K HA -0.043 4.252 4.320 -0.378 -0.202 0.278 44 K C 0.104 176.684 176.600 -0.034 0.000 0.981 44 K CA 1.190 57.374 56.287 -0.171 0.000 1.009 44 K CB 0.545 32.819 32.500 -0.377 0.000 0.895 44 K HN 0.239 8.693 8.250 0.341 0.000 0.493 45 L N 3.090 124.302 121.223 -0.020 0.000 2.325 45 L HA 0.492 4.850 4.340 0.029 0.000 0.278 45 L C -1.087 175.803 176.870 0.034 0.000 1.023 45 L CA -0.841 54.017 54.840 0.030 0.000 0.811 45 L CB 2.036 44.133 42.059 0.063 0.000 1.249 45 L HN -0.105 8.096 8.230 -0.048 0.000 0.431 46 S N 1.158 116.879 115.700 0.035 0.000 2.617 46 S HA 0.337 4.855 4.470 0.080 0.000 0.269 46 S C -0.858 173.773 174.600 0.052 0.000 1.292 46 S CA -2.040 56.193 58.200 0.055 0.000 1.010 46 S CB 0.401 63.626 63.200 0.043 0.000 0.944 46 S HN 0.057 8.384 8.310 0.029 0.000 0.536 47 P HA 0.096 4.516 4.420 -0.000 0.000 0.224 47 P C -1.251 176.076 177.300 0.045 0.000 1.157 47 P CA 1.071 64.218 63.100 0.079 0.000 0.799 47 P CB 0.688 32.529 31.700 0.234 0.000 0.809 48 N N -2.903 115.830 118.700 0.054 0.000 2.990 48 N HA 0.121 4.885 4.740 0.041 0.000 0.288 48 N C -0.402 175.128 175.510 0.032 0.000 1.624 48 N CA -0.673 52.403 53.050 0.043 0.000 0.961 48 N CB -0.585 37.931 38.487 0.048 0.000 1.259 48 N HN 0.048 8.467 8.380 0.064 0.000 0.489 49 Q N -2.111 117.703 119.800 0.023 0.000 2.589 49 Q HA 0.181 4.535 4.340 0.023 0.000 0.216 49 Q C -0.013 175.998 176.000 0.018 0.000 0.774 49 Q CA 0.511 56.325 55.803 0.020 0.000 0.909 49 Q CB 1.058 29.806 28.738 0.017 0.000 1.283 49 Q HN 0.415 8.693 8.270 0.014 0.000 0.597 50 Q N -1.278 118.528 119.800 0.009 0.000 3.078 50 Q HA 0.237 4.594 4.340 0.027 0.000 0.348 50 Q C -0.177 175.826 176.000 0.005 0.000 0.861 50 Q CA -1.578 54.234 55.803 0.014 0.000 0.822 50 Q CB 1.503 30.247 28.738 0.010 0.000 1.395 50 Q HN -0.256 8.011 8.270 -0.005 0.000 0.497 51 R N -1.119 119.391 120.500 0.016 0.000 2.211 51 R HA -0.234 4.212 4.340 0.176 0.000 0.240 51 R C 0.308 176.453 176.300 -0.259 0.000 1.144 51 R CA 2.025 58.137 56.100 0.020 0.000 0.992 51 R CB -0.088 30.247 30.300 0.059 0.000 0.869 51 R HN 0.339 8.624 8.270 0.025 0.000 0.462 52 I N -2.096 118.348 120.570 -0.209 0.000 2.311 52 I HA 0.156 4.243 4.170 -0.439 -0.180 0.297 52 I C -0.702 175.225 176.117 -0.317 0.000 1.131 52 I CA -0.266 60.853 61.300 -0.302 0.000 1.289 52 I CB -0.908 37.000 38.000 -0.153 0.000 1.446 52 I HN -0.558 7.541 8.210 -0.105 0.048 0.524 53 S N 7.742 123.150 115.700 -0.487 0.000 2.433 53 S HA 0.259 4.789 4.470 -0.192 -0.175 0.310 53 S C -1.012 173.369 174.600 -0.365 0.000 1.097 53 S CA -1.688 56.320 58.200 -0.320 0.000 1.103 53 S CB 1.116 64.187 63.200 -0.216 0.000 0.992 53 S HN -0.259 7.591 8.310 -0.766 0.000 0.469 54 V N 7.434 127.148 119.914 -0.334 0.000 2.863 54 V HA 0.538 4.399 4.120 -0.667 -0.141 0.307 54 V C -0.689 175.068 176.094 -0.562 0.000 1.061 54 V CA -1.592 60.368 62.300 -0.567 0.000 1.024 54 V CB 1.552 32.997 31.823 -0.630 0.000 1.049 54 V HN 0.310 8.375 8.190 -0.208 0.000 0.471 55 V N 2.029 121.458 119.914 -0.809 0.000 3.048 55 V HA 0.354 4.362 4.120 -0.187 0.000 0.303 55 V C -2.432 173.303 176.094 -0.598 0.000 1.214 55 V CA -1.447 60.563 62.300 -0.484 0.000 0.984 55 V CB 4.107 35.807 31.823 -0.204 0.000 1.054 55 V HN 0.075 7.714 8.190 -0.918 0.000 0.430 56 W N 6.295 127.612 121.300 0.028 0.000 2.424 56 W HA 0.418 5.256 4.660 0.073 -0.134 0.318 56 W C -1.019 175.514 176.519 0.024 0.000 1.016 56 W CA -1.483 55.890 57.345 0.047 0.000 1.268 56 W CB 1.304 30.795 29.460 0.051 0.000 1.297 56 W HN 0.159 8.621 8.180 0.471 0.000 0.428 57 N N 4.292 123.090 118.700 0.163 0.000 2.830 57 N HA 0.190 4.992 4.740 0.103 0.000 0.232 57 N C 0.294 175.862 175.510 0.096 0.000 1.062 57 N CA 0.035 53.144 53.050 0.098 0.000 1.204 57 N CB 0.299 38.804 38.487 0.030 0.000 1.589 57 N HN -0.050 8.404 8.380 0.123 0.000 0.604 58 D N 1.313 121.760 120.400 0.078 0.000 2.278 58 D HA -0.080 4.593 4.640 0.054 0.000 0.240 58 D C 0.533 176.884 176.300 0.085 0.000 1.347 58 D CA 0.493 54.534 54.000 0.068 0.000 0.945 58 D CB 0.262 41.096 40.800 0.058 0.000 1.175 58 D HN -0.493 7.917 8.370 0.066 0.000 0.519 59 D N -2.143 118.297 120.400 0.066 0.000 2.158 59 D HA -0.225 4.449 4.640 0.057 0.000 0.197 59 D C -0.043 176.307 176.300 0.082 0.000 0.995 59 D CA 2.415 56.452 54.000 0.062 0.000 0.846 59 D CB 0.202 41.029 40.800 0.045 0.000 0.941 59 D HN 0.150 8.553 8.370 0.054 0.000 0.456 60 D N -5.000 115.458 120.400 0.096 0.000 2.704 60 D HA 0.108 4.840 4.640 0.153 0.000 0.291 60 D C -1.502 174.880 176.300 0.136 0.000 1.610 60 D CA -0.166 53.907 54.000 0.121 0.000 0.807 60 D CB 1.075 41.926 40.800 0.084 0.000 1.233 60 D HN -0.141 8.264 8.370 0.085 0.016 0.445 61 S N 0.110 115.888 115.700 0.130 0.000 2.508 61 S HA 0.497 5.211 4.470 0.109 -0.180 0.284 61 S C -0.861 173.810 174.600 0.119 0.000 1.192 61 S CA -1.181 57.087 58.200 0.113 0.000 1.070 61 S CB 2.086 65.334 63.200 0.081 0.000 1.004 61 S HN -0.569 7.707 8.310 0.123 0.108 0.493 62 S N 4.758 120.521 115.700 0.104 0.000 2.575 62 S HA 0.670 5.174 4.470 -0.125 -0.109 0.278 62 S C -0.784 173.872 174.600 0.093 0.000 1.139 62 S CA -0.387 57.798 58.200 -0.025 0.000 0.954 62 S CB 3.810 66.894 63.200 -0.193 0.000 1.054 62 S HN 0.243 8.636 8.310 0.139 0.000 0.483 63 T N 5.648 120.129 114.554 -0.122 0.000 2.867 63 T HA 0.493 5.112 4.350 0.071 -0.226 0.282 63 T C -1.394 173.019 174.700 -0.478 0.000 1.000 63 T CA -0.870 61.151 62.100 -0.132 0.000 1.042 63 T CB 1.527 70.305 68.868 -0.150 0.000 0.973 63 T HN 0.363 8.457 8.240 -0.243 0.000 0.465 64 L N 6.007 126.826 121.223 -0.673 0.000 2.314 64 L HA 0.379 4.036 4.340 -1.139 0.000 0.275 64 L C -1.263 175.284 176.870 -0.539 0.000 1.068 64 L CA -1.383 52.816 54.840 -1.069 0.000 0.894 64 L CB 0.501 41.364 42.059 -1.992 0.000 1.275 64 L HN 0.220 8.221 8.230 -0.381 0.000 0.432 65 T N 7.664 121.941 114.554 -0.462 0.000 2.856 65 T HA 0.197 4.559 4.350 -0.194 -0.129 0.292 65 T C -0.856 173.541 174.700 -0.504 0.000 0.980 65 T CA -0.684 61.201 62.100 -0.357 0.000 1.091 65 T CB 0.733 69.418 68.868 -0.306 0.000 0.936 65 T HN 0.172 8.103 8.240 -0.516 0.000 0.503 66 I N 4.564 124.900 120.570 -0.390 0.000 2.583 66 I HA 0.128 4.033 4.170 -0.442 0.000 0.276 66 I C -0.528 175.477 176.117 -0.187 0.000 1.089 66 I CA -0.848 60.250 61.300 -0.336 0.000 1.103 66 I CB 0.566 38.451 38.000 -0.192 0.000 1.209 66 I HN -0.107 7.860 8.210 -0.252 0.093 0.484 67 Y N 6.818 127.088 120.300 -0.050 0.000 2.783 67 Y HA -0.344 4.182 4.550 -0.040 0.000 0.196 67 Y C 0.735 176.614 175.900 -0.035 0.000 0.868 67 Y CA 0.937 59.014 58.100 -0.039 0.000 0.862 67 Y CB -0.938 37.502 38.460 -0.033 0.000 1.022 67 Y HN -0.095 7.717 8.280 -0.781 0.000 0.556 68 N N 0.789 119.585 118.700 0.160 0.000 2.380 68 N HA -0.294 4.476 4.740 0.051 0.000 0.292 68 N C -0.805 174.724 175.510 0.031 0.000 1.302 68 N CA 0.496 53.587 53.050 0.068 0.000 1.007 68 N CB -0.431 38.091 38.487 0.058 0.000 1.408 68 N HN -0.019 8.499 8.380 0.229 0.000 0.487 69 A N 5.638 128.461 122.820 0.006 0.000 2.445 69 A HA -0.011 4.307 4.320 -0.003 0.000 0.242 69 A C -1.319 176.255 177.584 -0.017 0.000 1.075 69 A CA -0.018 52.010 52.037 -0.015 0.000 0.777 69 A CB 1.402 20.372 19.000 -0.051 0.000 1.013 69 A HN -0.384 7.769 8.150 0.004 0.000 0.493 70 N N 0.276 118.970 118.700 -0.009 0.000 2.329 70 N HA 0.298 5.029 4.740 -0.014 0.000 0.282 70 N C 0.647 176.152 175.510 -0.008 0.000 1.198 70 N CA -0.764 52.282 53.050 -0.007 0.000 0.790 70 N CB 3.984 42.474 38.487 0.006 0.000 1.579 70 N HN -0.312 8.070 8.380 0.003 0.000 0.475 71 I N -4.439 116.128 120.570 -0.005 0.000 2.502 71 I HA -0.207 3.960 4.170 -0.005 0.000 0.258 71 I C -0.592 175.527 176.117 0.003 0.000 1.172 71 I CA 2.617 63.918 61.300 0.002 0.000 1.430 71 I CB -0.272 37.738 38.000 0.016 0.000 1.086 71 I HN 0.565 8.774 8.210 -0.001 0.000 0.440 72 D N -1.352 119.050 120.400 0.003 0.000 2.123 72 D HA -0.076 4.559 4.640 -0.008 0.000 0.200 72 D C 1.054 177.347 176.300 -0.011 0.000 0.976 72 D CA 1.725 55.722 54.000 -0.004 0.000 0.831 72 D CB -0.347 40.453 40.800 0.000 0.000 0.974 72 D HN -0.026 8.306 8.370 0.005 0.042 0.469 73 D N -0.993 119.416 120.400 0.016 0.000 2.144 73 D HA -0.106 4.552 4.640 0.030 0.000 0.200 73 D C 0.099 176.431 176.300 0.053 0.000 0.978 73 D CA 1.221 55.257 54.000 0.061 0.000 0.833 73 D CB 0.398 41.275 40.800 0.128 0.000 0.961 73 D HN -0.454 7.837 8.370 0.020 0.091 0.470 74 A N 0.579 123.422 122.820 0.038 0.000 2.524 74 A HA -0.322 4.149 4.320 0.092 -0.096 0.271 74 A C -0.860 176.709 177.584 -0.024 0.000 1.097 74 A CA 1.379 53.437 52.037 0.035 0.000 0.791 74 A CB -0.977 18.032 19.000 0.014 0.000 1.028 74 A HN -0.618 7.533 8.150 0.023 0.013 0.518 75 G N 1.959 110.729 108.800 -0.050 0.000 2.430 75 G HA2 0.135 4.055 3.960 -0.067 0.000 0.300 75 G HA3 0.135 3.969 3.960 -0.210 0.000 0.300 75 G C -2.415 172.407 174.900 -0.131 0.000 1.330 75 G CA -0.964 44.058 45.100 -0.130 0.000 0.813 75 G HN -0.418 7.902 8.290 0.050 0.000 0.487 76 I N 1.675 122.175 120.570 -0.118 0.000 2.311 76 I HA 0.181 4.546 4.170 -0.004 -0.197 0.297 76 I C 0.068 176.150 176.117 -0.058 0.000 1.131 76 I CA -1.840 59.428 61.300 -0.052 0.000 1.289 76 I CB -2.679 35.302 38.000 -0.032 0.000 1.446 76 I HN 0.216 8.358 8.210 -0.114 0.000 0.524 77 Y N 8.252 128.539 120.300 -0.022 0.000 2.330 77 Y HA -0.039 4.722 4.550 0.123 -0.138 0.341 77 Y C -0.350 175.620 175.900 0.115 0.000 1.278 77 Y CA 0.881 59.037 58.100 0.094 0.000 1.453 77 Y CB 1.287 39.822 38.460 0.127 0.000 1.342 77 Y HN -0.031 8.396 8.280 0.245 0.000 0.590 78 K N -1.733 118.878 120.400 0.351 0.000 2.395 78 K HA 0.515 4.997 4.320 0.026 -0.146 0.247 78 K C -1.741 174.742 176.600 -0.194 0.000 0.973 78 K CA -2.028 54.330 56.287 0.117 0.000 0.828 78 K CB 4.539 37.141 32.500 0.170 0.000 1.272 78 K HN -0.045 8.514 8.250 0.516 0.000 0.439 79 c N 5.043 123.407 118.600 -0.392 0.000 2.654 79 c HA 0.670 4.843 4.570 -1.041 -0.227 0.315 79 c C -1.954 171.968 174.090 -0.280 0.000 1.054 79 c CA -1.440 54.444 56.329 -0.741 0.000 1.419 79 c CB 0.647 42.545 42.510 -1.019 0.000 1.889 79 c HN 0.230 8.330 8.230 -0.215 0.000 0.447 80 V N 9.318 129.187 119.914 -0.076 0.000 2.398 80 V HA 0.433 4.672 4.120 -0.025 -0.134 0.286 80 V C -1.340 174.778 176.094 0.041 0.000 1.026 80 V CA -2.014 60.308 62.300 0.038 0.000 0.868 80 V CB 1.623 33.554 31.823 0.179 0.000 0.982 80 V HN 0.153 8.328 8.190 -0.024 0.000 0.443 81 V N 9.174 129.096 119.914 0.014 0.000 2.834 81 V HA 0.450 4.780 4.120 0.052 -0.179 0.313 81 V C -0.293 175.823 176.094 0.036 0.000 1.060 81 V CA -1.542 60.777 62.300 0.032 0.000 0.989 81 V CB 2.920 34.754 31.823 0.018 0.000 1.041 81 V HN 0.134 8.215 8.190 -0.006 0.106 0.459 82 T N 5.199 119.777 114.554 0.040 0.000 2.893 82 T HA 0.256 4.621 4.350 0.025 0.000 0.293 82 T C -1.706 173.007 174.700 0.021 0.000 1.027 82 T CA -1.710 60.408 62.100 0.031 0.000 0.988 82 T CB 2.429 71.320 68.868 0.039 0.000 1.043 82 T HN -0.066 8.200 8.240 0.044 0.000 0.461 83 A N 3.098 125.927 122.820 0.015 0.000 2.240 83 A HA 0.424 4.865 4.320 0.012 -0.114 0.292 83 A C -0.200 177.389 177.584 0.009 0.000 1.121 83 A CA -2.428 49.615 52.037 0.011 0.000 0.851 83 A CB 1.677 20.682 19.000 0.008 0.000 1.167 83 A HN 0.009 8.068 8.150 0.013 0.099 0.503 84 E N -1.083 119.121 120.200 0.006 0.000 2.072 84 E HA -0.318 4.033 4.350 0.003 0.000 0.191 84 E C 0.639 177.241 176.600 0.003 0.000 0.985 84 E CA 2.815 59.217 56.400 0.004 0.000 0.801 84 E CB 0.040 29.741 29.700 0.002 0.000 0.750 84 E HN 0.551 8.915 8.360 0.006 0.000 0.452 85 D N -2.862 117.540 120.400 0.003 0.000 2.183 85 D HA -0.149 4.492 4.640 0.002 0.000 0.205 85 D C 0.811 177.113 176.300 0.003 0.000 0.962 85 D CA 0.860 54.862 54.000 0.002 0.000 0.849 85 D CB 0.265 41.066 40.800 0.002 0.000 0.978 85 D HN -0.067 8.306 8.370 0.004 0.000 0.488 86 G N -0.818 107.984 108.800 0.004 0.000 3.509 86 G HA2 -0.202 3.763 3.960 0.008 0.000 0.220 86 G HA3 -0.202 3.760 3.960 0.003 0.000 0.220 86 G C -0.658 174.245 174.900 0.004 0.000 0.951 86 G CA -0.258 44.845 45.100 0.005 0.000 0.844 86 G HN -0.112 8.181 8.290 0.005 0.000 0.568 87 T N 6.876 121.431 114.554 0.002 0.000 2.734 87 T HA -0.276 4.073 4.350 -0.003 0.000 0.269 87 T C -0.641 174.060 174.700 0.003 0.000 0.964 87 T CA 1.903 64.003 62.100 0.000 0.000 1.226 87 T CB -1.007 67.861 68.868 0.000 0.000 0.910 87 T HN -0.475 7.996 8.240 0.002 -0.229 0.534 88 Q N 5.557 125.357 119.800 0.000 0.000 2.293 88 Q HA 0.329 4.745 4.340 0.009 -0.071 0.261 88 Q C -1.149 174.847 176.000 -0.008 0.000 0.960 88 Q CA -1.631 54.173 55.803 0.003 0.000 0.882 88 Q CB 2.707 31.451 28.738 0.010 0.000 1.275 88 Q HN -0.089 8.178 8.270 -0.004 0.000 0.445 89 S N 2.844 118.540 115.700 -0.007 0.000 2.719 89 S HA 0.226 4.684 4.470 -0.021 0.000 0.285 89 S C -1.503 173.080 174.600 -0.028 0.000 1.137 89 S CA -1.968 56.222 58.200 -0.017 0.000 1.012 89 S CB 2.309 65.502 63.200 -0.012 0.000 1.134 89 S HN 0.190 8.501 8.310 0.001 0.000 0.544 90 E N -3.298 116.878 120.200 -0.041 0.000 2.442 90 E HA 0.681 5.174 4.350 -0.067 -0.183 0.278 90 E C -2.862 173.697 176.600 -0.068 0.000 1.082 90 E CA -0.958 55.406 56.400 -0.061 0.000 0.861 90 E CB 3.843 33.502 29.700 -0.069 0.000 1.462 90 E HN -0.072 8.267 8.360 -0.035 0.000 0.458 91 A N -2.282 120.483 122.820 -0.092 0.000 2.557 91 A HA 0.462 4.751 4.320 -0.052 0.000 0.292 91 A C -2.114 175.424 177.584 -0.077 0.000 1.139 91 A CA -0.038 51.951 52.037 -0.081 0.000 0.665 91 A CB 1.902 20.847 19.000 -0.092 0.000 1.285 91 A HN -0.024 8.062 8.150 -0.107 0.000 0.433 92 T N -3.685 110.846 114.554 -0.039 0.000 2.802 92 T HA 0.509 5.023 4.350 0.002 -0.163 0.311 92 T C -2.107 172.604 174.700 0.019 0.000 1.405 92 T CA -0.927 61.170 62.100 -0.005 0.000 1.016 92 T CB 3.618 72.483 68.868 -0.005 0.000 1.352 92 T HN -0.094 8.132 8.240 -0.025 0.000 0.498 93 V N 0.263 120.192 119.914 0.025 0.000 2.697 93 V HA 0.185 4.426 4.120 0.002 -0.120 0.300 93 V C -2.820 173.242 176.094 -0.053 0.000 1.115 93 V CA -1.655 60.625 62.300 -0.032 0.000 0.912 93 V CB 3.179 34.912 31.823 -0.150 0.000 1.024 93 V HN 0.127 8.348 8.190 0.051 0.000 0.431 94 N N 8.958 127.645 118.700 -0.021 0.000 2.448 94 N HA 0.089 4.831 4.740 0.003 0.000 0.250 94 N C -1.269 174.242 175.510 0.002 0.000 1.136 94 N CA -0.360 52.691 53.050 0.002 0.000 0.953 94 N CB 0.174 38.676 38.487 0.024 0.000 1.251 94 N HN -0.077 8.304 8.380 0.002 0.000 0.502 95 V N 7.181 127.092 119.914 -0.005 0.000 2.383 95 V HA 0.170 4.494 4.120 0.068 -0.164 0.275 95 V C -1.074 175.070 176.094 0.083 0.000 1.036 95 V CA -0.628 61.693 62.300 0.035 0.000 0.889 95 V CB 0.202 32.028 31.823 0.005 0.000 0.985 95 V HN -0.083 8.122 8.190 0.025 0.000 0.459 96 K N 6.907 127.357 120.400 0.084 0.000 2.185 96 K HA 0.293 4.650 4.320 0.061 0.000 0.240 96 K C -1.791 174.754 176.600 -0.093 0.000 0.983 96 K CA -1.684 54.640 56.287 0.061 0.000 0.873 96 K CB 3.105 35.708 32.500 0.173 0.000 1.118 96 K HN -0.049 8.265 8.250 0.107 0.000 0.441 97 I N -1.061 119.423 120.570 -0.143 0.000 2.649 97 I HA 0.395 4.277 4.170 -0.729 -0.150 0.289 97 I C -0.991 174.989 176.117 -0.230 0.000 1.222 97 I CA -1.169 59.915 61.300 -0.361 0.000 1.046 97 I CB 3.107 41.006 38.000 -0.167 0.000 1.272 97 I HN 0.108 8.315 8.210 -0.004 0.000 0.425 98 F N 4.888 124.855 119.950 0.029 0.000 2.467 98 F HA 0.569 5.108 4.527 0.020 0.000 0.336 98 F C -1.100 174.711 175.800 0.019 0.000 1.123 98 F CA -2.131 55.881 58.000 0.021 0.000 0.964 98 F CB 1.065 40.075 39.000 0.017 0.000 1.136 98 F HN 0.101 7.595 8.300 -1.344 0.000 0.447 99 Q N 0.000 119.889 119.800 0.148 0.000 2.315 99 Q HA 0.000 4.377 4.340 0.061 0.000 0.214 99 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 99 Q CB 0.000 28.773 28.738 0.058 0.000 1.108 99 Q HN 0.000 8.360 8.270 0.151 0.000 0.481