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 1de2_27_A DATA FIRST_RESID 1 DATA SEQUENCE MFKVYGYDSN IHKCVYCDNA KRLLTVKKQP FEFINIMPEK GVFDDEKIAE DATA SEQUENCE LLTKLGRDTQ IGLTMPQVFA PDGSHIGGFD QLREYFK 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 4.594 4.480 0.191 0.000 0.227 1 M C 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 F N 5.598 125.705 119.950 0.262 0.000 2.539 2 F HA 0.199 4.998 4.527 0.151 -0.181 0.340 2 F C 0.203 176.168 175.800 0.275 0.000 1.185 2 F CA 1.140 59.278 58.000 0.229 0.000 1.333 2 F CB 1.009 40.135 39.000 0.211 0.000 1.152 2 F HN 0.302 9.003 8.300 0.669 0.000 0.602 3 K N 0.369 121.047 120.400 0.463 0.000 2.507 3 K HA 0.649 5.388 4.320 0.365 -0.200 0.252 3 K C -1.181 175.716 176.600 0.496 0.000 0.943 3 K CA -0.965 55.586 56.287 0.439 0.000 0.808 3 K CB 2.715 35.478 32.500 0.438 0.000 1.142 3 K HN 0.011 8.541 8.250 0.465 0.000 0.426 4 V N 4.452 124.550 119.914 0.306 0.000 2.483 4 V HA 0.317 4.789 4.120 0.283 -0.182 0.295 4 V C -1.582 174.469 176.094 -0.072 0.000 1.035 4 V CA -1.489 60.913 62.300 0.169 0.000 0.896 4 V CB 2.563 34.457 31.823 0.118 0.000 0.986 4 V HN 0.286 8.620 8.190 0.239 0.000 0.447 5 Y N 4.625 124.807 120.300 -0.197 0.000 2.464 5 Y HA 0.569 5.108 4.550 -0.380 -0.217 0.326 5 Y C -0.332 175.353 175.900 -0.358 0.000 0.969 5 Y CA -2.035 55.907 58.100 -0.263 0.000 1.270 5 Y CB 0.601 39.043 38.460 -0.030 0.000 1.103 5 Y HN 1.020 9.410 8.280 0.303 0.072 0.491 6 G N 2.158 110.673 108.800 -0.474 0.000 2.791 6 G HA2 0.206 3.778 3.960 -0.647 0.000 0.158 6 G HA3 0.206 4.084 3.960 -0.136 0.000 0.158 6 G C -3.269 171.341 174.900 -0.485 0.000 1.193 6 G CA 0.113 44.937 45.100 -0.459 0.000 1.032 6 G HN 0.324 8.165 8.290 -0.748 0.000 0.557 7 Y N -3.532 117.037 120.300 0.448 0.000 2.570 7 Y HA 0.405 5.176 4.550 0.368 0.000 0.345 7 Y C -0.541 175.635 175.900 0.460 0.000 1.014 7 Y CA -1.041 57.314 58.100 0.425 0.000 1.063 7 Y CB 3.027 41.699 38.460 0.352 0.000 1.272 7 Y HN -0.298 8.191 8.280 0.348 0.000 0.477 8 D N 1.882 122.558 120.400 0.460 0.000 2.113 8 D HA -0.231 4.382 4.640 -0.045 0.000 0.206 8 D C 0.604 176.955 176.300 0.085 0.000 0.979 8 D CA 2.511 56.609 54.000 0.162 0.000 0.862 8 D CB 0.829 41.715 40.800 0.144 0.000 1.013 8 D HN 0.509 9.163 8.370 0.473 0.000 0.455 9 S N -4.910 110.857 115.700 0.112 0.000 1.610 9 S HA -0.074 4.579 4.470 0.053 -0.152 0.134 9 S C -0.024 174.601 174.600 0.041 0.000 0.563 9 S CA 0.131 58.362 58.200 0.051 0.000 1.548 9 S CB -0.101 63.100 63.200 0.002 0.000 0.843 9 S HN -0.103 8.297 8.310 0.150 0.000 0.275 10 N N 1.989 120.720 118.700 0.051 0.000 2.409 10 N HA 0.021 4.773 4.740 0.022 0.000 0.179 10 N C 1.120 176.662 175.510 0.053 0.000 1.032 10 N CA 2.007 55.081 53.050 0.040 0.000 0.898 10 N CB 0.697 39.206 38.487 0.036 0.000 0.971 10 N HN 0.174 8.591 8.380 0.060 0.000 0.441 11 I N -5.108 115.517 120.570 0.091 0.000 2.628 11 I HA -0.106 4.101 4.170 0.062 0.000 0.255 11 I C -1.317 174.858 176.117 0.096 0.000 1.119 11 I CA 0.372 61.727 61.300 0.093 0.000 1.448 11 I CB 0.335 38.420 38.000 0.142 0.000 1.133 11 I HN -0.515 7.735 8.210 0.118 0.030 0.438 12 H N -2.972 116.070 119.070 -0.046 0.000 3.046 12 H HA 0.139 4.606 4.556 -0.147 0.000 0.363 12 H C -1.985 173.334 175.328 -0.015 0.000 1.203 12 H CA -1.143 54.810 56.048 -0.157 0.000 1.169 12 H CB 3.088 32.474 29.762 -0.625 0.000 1.851 12 H HN -0.622 7.763 8.280 0.174 0.000 0.546 13 K N 3.971 124.079 120.400 -0.488 0.000 2.168 13 K HA 0.020 4.271 4.320 -0.115 0.000 0.258 13 K C -1.098 175.405 176.600 -0.162 0.000 1.010 13 K CA 0.309 56.436 56.287 -0.266 0.000 0.929 13 K CB 0.732 33.078 32.500 -0.256 0.000 0.998 13 K HN 0.297 8.022 8.250 -0.875 0.000 0.479 14 C N 0.828 120.112 119.300 -0.028 0.000 3.101 14 C HA 0.091 4.598 4.460 0.078 0.000 0.401 14 C C -0.918 174.080 174.990 0.013 0.000 1.075 14 C CA -0.119 58.941 59.018 0.071 0.000 1.281 14 C CB 2.160 30.033 27.740 0.222 0.000 1.667 14 C HN 0.046 8.248 8.230 -0.047 0.000 0.517 15 V N 4.390 124.280 119.914 -0.040 0.000 2.488 15 V HA -0.164 3.876 4.120 -0.133 0.000 0.246 15 V C 0.238 176.200 176.094 -0.219 0.000 1.046 15 V CA 2.227 64.434 62.300 -0.155 0.000 1.053 15 V CB 0.313 31.991 31.823 -0.242 0.000 0.679 15 V HN 0.267 8.447 8.190 -0.017 0.000 0.458 16 Y N -0.792 119.429 120.300 -0.131 0.000 2.403 16 Y HA -0.219 4.076 4.550 -0.424 0.000 0.291 16 Y C 1.937 177.698 175.900 -0.233 0.000 1.143 16 Y CA 2.695 60.647 58.100 -0.247 0.000 1.257 16 Y CB -1.193 37.195 38.460 -0.120 0.000 0.984 16 Y HN -0.379 7.934 8.280 0.055 0.000 0.550 17 C N -0.215 119.106 119.300 0.036 0.000 2.436 17 C HA -0.494 4.020 4.460 0.089 0.000 0.277 17 C C 1.818 176.761 174.990 -0.079 0.000 1.241 17 C CA 3.610 62.643 59.018 0.026 0.000 1.721 17 C CB -0.550 27.220 27.740 0.050 0.000 2.043 17 C HN 0.215 8.439 8.230 0.064 0.044 0.472 18 D N -0.802 119.529 120.400 -0.115 0.000 2.182 18 D HA -0.317 4.262 4.640 -0.102 0.000 0.201 18 D C 2.091 178.297 176.300 -0.156 0.000 0.986 18 D CA 3.600 57.525 54.000 -0.125 0.000 0.847 18 D CB -0.167 40.559 40.800 -0.123 0.000 0.942 18 D HN -0.077 8.231 8.370 -0.104 0.000 0.467 19 N N -0.366 118.172 118.700 -0.269 0.000 2.109 19 N HA -0.214 4.389 4.740 -0.228 0.000 0.188 19 N C 1.976 177.369 175.510 -0.196 0.000 1.034 19 N CA 2.901 55.725 53.050 -0.375 0.000 0.846 19 N CB -0.146 37.781 38.487 -0.934 0.000 1.010 19 N HN -0.806 7.278 8.380 -0.300 0.116 0.425 20 A N 1.097 123.811 122.820 -0.178 0.000 1.883 20 A HA -0.415 4.129 4.320 0.373 0.000 0.217 20 A C 1.581 179.108 177.584 -0.095 0.000 1.186 20 A CA 3.475 55.558 52.037 0.078 0.000 0.624 20 A CB -0.734 18.324 19.000 0.098 0.000 0.822 20 A HN 0.097 8.068 8.150 -0.298 0.000 0.444 21 K N -1.638 118.682 120.400 -0.133 0.000 2.009 21 K HA -0.432 3.638 4.320 -0.416 0.000 0.210 21 K C 1.954 178.522 176.600 -0.054 0.000 1.049 21 K CA 3.406 59.602 56.287 -0.151 0.000 0.929 21 K CB -0.084 32.404 32.500 -0.019 0.000 0.714 21 K HN -0.114 8.077 8.250 -0.098 0.000 0.440 22 R N -0.895 119.585 120.500 -0.034 0.000 2.091 22 R HA -0.282 4.066 4.340 0.012 0.000 0.238 22 R C 2.377 178.663 176.300 -0.023 0.000 1.136 22 R CA 2.828 58.920 56.100 -0.013 0.000 0.959 22 R CB -0.373 29.912 30.300 -0.026 0.000 0.856 22 R HN -0.560 7.677 8.270 -0.056 0.000 0.437 23 L N -0.442 120.765 121.223 -0.028 0.000 1.989 23 L HA -0.323 3.987 4.340 -0.049 0.000 0.211 23 L C 1.844 178.594 176.870 -0.201 0.000 1.071 23 L CA 3.327 58.125 54.840 -0.069 0.000 0.749 23 L CB -0.222 41.847 42.059 0.018 0.000 0.890 23 L HN 0.025 8.246 8.230 -0.004 0.007 0.431 24 L N -2.280 118.793 121.223 -0.251 0.000 2.042 24 L HA -0.524 3.515 4.340 -0.503 0.000 0.210 24 L C 2.425 179.284 176.870 -0.019 0.000 1.076 24 L CA 3.508 58.188 54.840 -0.266 0.000 0.749 24 L CB -0.385 41.448 42.059 -0.377 0.000 0.893 24 L HN -0.089 8.000 8.230 -0.234 0.000 0.432 25 T N 0.160 114.764 114.554 0.085 0.000 2.803 25 T HA -0.386 4.066 4.350 0.169 0.000 0.269 25 T C 2.069 176.785 174.700 0.025 0.000 1.052 25 T CA 4.904 67.070 62.100 0.110 0.000 1.136 25 T CB -0.181 68.751 68.868 0.106 0.000 0.864 25 T HN -0.139 8.137 8.240 0.060 0.000 0.467 26 V N 1.022 120.920 119.914 -0.028 0.000 2.591 26 V HA -0.320 3.789 4.120 -0.019 0.000 0.249 26 V C 1.454 177.502 176.094 -0.076 0.000 1.053 26 V CA 3.355 65.628 62.300 -0.044 0.000 1.068 26 V CB -0.236 31.557 31.823 -0.050 0.000 0.689 26 V HN -0.309 7.727 8.190 -0.045 0.128 0.462 27 K N -0.577 119.729 120.400 -0.157 0.000 2.432 27 K HA -0.151 4.072 4.320 -0.161 0.000 0.196 27 K C -0.295 176.265 176.600 -0.066 0.000 1.038 27 K CA 0.066 56.227 56.287 -0.211 0.000 0.986 27 K CB 0.105 32.243 32.500 -0.602 0.000 0.782 27 K HN -0.044 7.885 8.250 -0.187 0.209 0.485 28 K N -2.956 117.441 120.400 -0.005 0.000 3.549 28 K HA -0.365 3.998 4.320 0.071 0.000 0.275 28 K C -1.556 175.124 176.600 0.134 0.000 1.060 28 K CA 0.823 57.148 56.287 0.064 0.000 0.812 28 K CB -2.415 30.116 32.500 0.051 0.000 1.374 28 K HN -0.175 7.904 8.250 -0.016 0.161 0.455 29 Q N -1.609 118.312 119.800 0.203 0.000 2.372 29 Q HA 0.412 4.942 4.340 0.316 0.000 0.273 29 Q C -2.428 173.822 176.000 0.417 0.000 1.078 29 Q CA -2.829 53.189 55.803 0.358 0.000 0.806 29 Q CB 3.171 32.236 28.738 0.546 0.000 1.332 29 Q HN -0.644 7.738 8.270 0.186 0.000 0.435 30 P HA 0.294 4.767 4.420 0.089 0.000 0.286 30 P C -2.021 175.537 177.300 0.430 0.000 1.269 30 P CA -0.253 62.993 63.100 0.243 0.000 0.787 30 P CB 0.325 32.118 31.700 0.154 0.000 0.920 31 F N -1.113 118.987 119.950 0.251 0.000 2.779 31 F HA 0.453 5.338 4.527 0.315 -0.169 0.316 31 F C -2.299 173.628 175.800 0.211 0.000 1.164 31 F CA -2.038 56.139 58.000 0.295 0.000 0.924 31 F CB 3.168 42.390 39.000 0.370 0.000 1.348 31 F HN -0.205 7.908 8.300 -0.311 0.000 0.467 32 E N -0.519 119.978 120.200 0.496 0.000 2.356 32 E HA 0.343 4.813 4.350 0.201 0.000 0.275 32 E C -2.117 174.758 176.600 0.458 0.000 0.904 32 E CA -1.261 55.337 56.400 0.329 0.000 0.757 32 E CB 4.764 34.561 29.700 0.162 0.000 1.232 32 E HN 0.379 9.016 8.360 0.635 0.104 0.442 33 F N 2.111 122.195 119.950 0.224 0.000 2.370 33 F HA 0.065 4.711 4.527 0.198 0.000 0.324 33 F C -0.725 175.095 175.800 0.033 0.000 1.116 33 F CA -0.007 58.089 58.000 0.161 0.000 1.123 33 F CB 1.595 40.685 39.000 0.150 0.000 1.238 33 F HN 0.172 8.735 8.300 0.439 0.000 0.536 34 I N 3.842 124.019 120.570 -0.656 0.000 2.534 34 I HA 0.089 4.083 4.170 -0.294 0.000 0.286 34 I C -2.193 173.556 176.117 -0.614 0.000 1.094 34 I CA -0.939 60.022 61.300 -0.564 0.000 1.055 34 I CB 2.988 40.483 38.000 -0.843 0.000 1.225 34 I HN 0.192 7.505 8.210 -1.495 0.000 0.435 35 N N 7.061 125.615 118.700 -0.243 0.000 2.411 35 N HA 0.078 4.946 4.740 -0.070 -0.170 0.259 35 N C -0.358 175.098 175.510 -0.090 0.000 1.103 35 N CA 0.496 53.504 53.050 -0.071 0.000 0.954 35 N CB 0.023 38.577 38.487 0.111 0.000 1.085 35 N HN 0.360 8.659 8.380 -0.134 0.000 0.485 36 I N 1.833 122.351 120.570 -0.086 0.000 2.852 36 I HA -0.069 4.077 4.170 -0.040 0.000 0.264 36 I C -1.093 175.147 176.117 0.204 0.000 1.179 36 I CA 0.598 61.893 61.300 -0.007 0.000 1.480 36 I CB 1.574 39.528 38.000 -0.077 0.000 1.111 36 I HN 0.202 8.320 8.210 -0.154 0.000 0.441 37 M N -1.760 118.043 119.600 0.338 0.000 1.999 37 M HA 0.458 5.157 4.480 0.365 0.000 0.299 37 M C -2.747 173.712 176.300 0.265 0.000 0.900 37 M CA -3.088 52.446 55.300 0.390 0.000 0.904 37 M CB 1.699 34.603 32.600 0.507 0.000 1.477 37 M HN -0.602 7.883 8.290 0.325 0.000 0.403 38 P HA -0.014 4.492 4.420 0.143 0.000 0.241 38 P C -1.046 176.310 177.300 0.093 0.000 1.191 38 P CA 0.528 63.705 63.100 0.128 0.000 0.771 38 P CB 0.159 31.915 31.700 0.094 0.000 0.929 39 E N -1.680 118.566 120.200 0.078 0.000 2.292 39 E HA 0.204 4.575 4.350 0.035 0.000 0.272 39 E C -1.065 175.531 176.600 -0.008 0.000 0.881 39 E CA -1.179 55.239 56.400 0.031 0.000 0.754 39 E CB 2.775 32.483 29.700 0.014 0.000 1.201 39 E HN -0.474 7.874 8.360 0.099 0.072 0.425 40 K N 3.088 123.476 120.400 -0.020 0.000 2.515 40 K HA -0.175 4.098 4.320 -0.078 0.000 0.196 40 K C 0.542 177.085 176.600 -0.095 0.000 1.038 40 K CA 1.719 57.972 56.287 -0.056 0.000 0.967 40 K CB 0.005 32.487 32.500 -0.029 0.000 0.780 40 K HN 0.464 8.712 8.250 -0.003 0.000 0.483 41 G N -2.216 106.532 108.800 -0.087 0.000 2.473 41 G HA2 -0.080 3.817 3.960 -0.105 0.000 0.212 41 G HA3 -0.080 3.832 3.960 -0.081 0.000 0.212 41 G C -0.973 173.812 174.900 -0.192 0.000 1.211 41 G CA 0.293 45.327 45.100 -0.110 0.000 0.813 41 G HN -0.244 7.923 8.290 -0.059 0.088 0.541 42 V N -0.480 119.318 119.914 -0.193 0.000 2.777 42 V HA 0.105 3.853 4.120 -0.620 0.000 0.306 42 V C -1.202 174.777 176.094 -0.191 0.000 1.112 42 V CA -1.055 61.038 62.300 -0.345 0.000 0.917 42 V CB 2.740 34.429 31.823 -0.224 0.000 1.018 42 V HN -0.460 7.662 8.190 -0.114 0.000 0.426 43 F N 3.236 123.209 119.950 0.038 0.000 2.587 43 F HA -0.130 4.445 4.527 0.080 0.000 0.327 43 F C -0.417 175.410 175.800 0.044 0.000 1.232 43 F CA -2.056 55.982 58.000 0.064 0.000 1.353 43 F CB 0.095 39.151 39.000 0.093 0.000 1.156 43 F HN 0.031 7.447 8.300 -1.473 0.000 0.599 44 D N 0.604 121.192 120.400 0.312 0.000 2.365 44 D HA 0.024 4.759 4.640 0.158 0.000 0.237 44 D C 0.178 176.555 176.300 0.128 0.000 1.190 44 D CA 0.103 54.206 54.000 0.172 0.000 0.867 44 D CB 1.575 42.434 40.800 0.098 0.000 1.050 44 D HN -0.216 8.333 8.370 0.298 0.000 0.491 45 D N 7.120 127.597 120.400 0.129 0.000 2.228 45 D HA -0.418 4.241 4.640 0.030 0.000 0.203 45 D C 1.400 177.711 176.300 0.019 0.000 0.988 45 D CA 3.619 57.656 54.000 0.063 0.000 0.864 45 D CB 0.321 41.164 40.800 0.072 0.000 0.928 45 D HN 0.445 8.907 8.370 0.154 0.000 0.469 46 E N -1.498 118.717 120.200 0.025 0.000 2.058 46 E HA -0.385 3.966 4.350 0.002 0.000 0.194 46 E C 2.422 179.017 176.600 -0.008 0.000 0.997 46 E CA 3.057 59.461 56.400 0.005 0.000 0.801 46 E CB -0.404 29.300 29.700 0.006 0.000 0.746 46 E HN 0.040 8.385 8.360 0.043 0.041 0.450 47 K N -2.279 118.115 120.400 -0.010 0.000 2.155 47 K HA -0.117 4.193 4.320 -0.017 0.000 0.203 47 K C 2.429 179.036 176.600 0.012 0.000 1.052 47 K CA 1.718 57.997 56.287 -0.014 0.000 0.948 47 K CB -0.348 32.117 32.500 -0.058 0.000 0.728 47 K HN -0.616 7.635 8.250 0.002 0.000 0.448 48 I N 0.061 120.606 120.570 -0.041 0.000 2.163 48 I HA -0.436 3.666 4.170 -0.114 0.000 0.243 48 I C 1.894 177.968 176.117 -0.071 0.000 1.085 48 I CA 2.790 64.027 61.300 -0.105 0.000 1.347 48 I CB -1.455 36.419 38.000 -0.209 0.000 1.044 48 I HN -0.286 7.827 8.210 -0.037 0.075 0.408 49 A N -1.106 121.685 122.820 -0.048 0.000 1.858 49 A HA -0.369 3.921 4.320 -0.049 0.000 0.216 49 A C 1.895 179.453 177.584 -0.044 0.000 1.190 49 A CA 3.576 55.587 52.037 -0.042 0.000 0.617 49 A CB -1.036 17.948 19.000 -0.027 0.000 0.827 49 A HN 0.575 8.588 8.150 -0.038 0.114 0.443 50 E N -0.956 119.226 120.200 -0.031 0.000 2.077 50 E HA -0.296 4.022 4.350 -0.053 0.000 0.193 50 E C 2.166 178.727 176.600 -0.065 0.000 0.989 50 E CA 2.748 59.125 56.400 -0.039 0.000 0.800 50 E CB 0.072 29.761 29.700 -0.018 0.000 0.746 50 E HN -0.774 7.573 8.360 -0.021 0.000 0.452 51 L N 0.250 121.464 121.223 -0.014 0.000 2.012 51 L HA -0.341 3.838 4.340 -0.268 0.000 0.210 51 L C 1.607 178.381 176.870 -0.161 0.000 1.073 51 L CA 3.024 57.800 54.840 -0.106 0.000 0.748 51 L CB -0.529 41.536 42.059 0.010 0.000 0.891 51 L HN 0.302 8.363 8.230 0.031 0.187 0.431 52 L N -2.496 118.660 121.223 -0.112 0.000 2.013 52 L HA -0.569 3.701 4.340 -0.118 0.000 0.212 52 L C 2.493 179.301 176.870 -0.102 0.000 1.073 52 L CA 3.625 58.401 54.840 -0.106 0.000 0.753 52 L CB -0.768 41.241 42.059 -0.083 0.000 0.890 52 L HN 0.128 8.305 8.230 -0.088 0.000 0.432 53 T N -0.763 113.734 114.554 -0.095 0.000 2.833 53 T HA -0.409 3.899 4.350 -0.069 0.000 0.269 53 T C 1.326 175.961 174.700 -0.108 0.000 1.054 53 T CA 3.631 65.680 62.100 -0.086 0.000 1.135 53 T CB -0.103 68.721 68.868 -0.074 0.000 0.869 53 T HN -0.522 7.665 8.240 -0.088 0.000 0.466 54 K N -0.098 120.199 120.400 -0.172 0.000 2.057 54 K HA -0.255 3.940 4.320 -0.209 0.000 0.207 54 K C 2.486 179.046 176.600 -0.066 0.000 1.049 54 K CA 1.828 57.970 56.287 -0.241 0.000 0.931 54 K CB -0.253 31.847 32.500 -0.666 0.000 0.714 54 K HN -0.319 7.695 8.250 -0.186 0.125 0.440 55 L N -4.625 116.548 121.223 -0.082 0.000 1.970 55 L HA -0.315 3.946 4.340 -0.130 0.000 0.212 55 L C 1.086 177.923 176.870 -0.055 0.000 1.071 55 L CA 2.288 57.062 54.840 -0.111 0.000 0.751 55 L CB 0.361 42.302 42.059 -0.196 0.000 0.889 55 L HN -0.230 7.832 8.230 -0.132 0.089 0.432 56 G N -4.637 104.128 108.800 -0.057 0.000 2.687 56 G HA2 0.064 4.009 3.960 -0.025 0.000 0.106 56 G HA3 0.064 4.005 3.960 -0.031 0.000 0.106 56 G C -2.239 172.638 174.900 -0.039 0.000 1.082 56 G CA 0.395 45.474 45.100 -0.036 0.000 1.394 56 G HN -0.580 7.665 8.290 -0.073 0.000 0.627 57 R N 1.575 122.054 120.500 -0.035 0.000 2.521 57 R HA 0.329 4.648 4.340 -0.035 0.000 0.436 57 R C -1.541 174.741 176.300 -0.029 0.000 0.917 57 R CA 0.090 56.171 56.100 -0.031 0.000 1.080 57 R CB 0.210 30.496 30.300 -0.024 0.000 1.530 57 R HN 0.135 8.385 8.270 -0.032 0.000 0.596 58 D N -0.306 120.073 120.400 -0.035 0.000 2.707 58 D HA 0.205 4.830 4.640 -0.025 0.000 0.223 58 D C -0.759 175.519 176.300 -0.037 0.000 1.208 58 D CA -0.836 53.146 54.000 -0.031 0.000 1.081 58 D CB 0.506 41.289 40.800 -0.028 0.000 1.216 58 D HN -0.142 8.203 8.370 -0.042 0.000 0.633 59 T N -2.242 112.291 114.554 -0.034 0.000 2.910 59 T HA 0.148 4.472 4.350 -0.042 0.000 0.287 59 T C -0.595 174.079 174.700 -0.042 0.000 1.050 59 T CA -1.463 60.615 62.100 -0.036 0.000 1.011 59 T CB 1.241 70.095 68.868 -0.024 0.000 1.195 59 T HN -0.131 8.091 8.240 -0.029 0.000 0.540 60 Q N 1.971 121.744 119.800 -0.044 0.000 2.456 60 Q HA 0.250 4.559 4.340 -0.052 0.000 0.234 60 Q C -0.440 175.547 176.000 -0.022 0.000 1.061 60 Q CA -0.576 55.200 55.803 -0.045 0.000 0.896 60 Q CB -0.899 27.804 28.738 -0.060 0.000 1.233 60 Q HN 0.304 8.548 8.270 -0.042 0.000 0.506 61 I N 0.557 121.118 120.570 -0.016 0.000 2.278 61 I HA 0.101 4.271 4.170 0.000 0.000 0.300 61 I C 0.171 176.291 176.117 0.005 0.000 1.174 61 I CA -0.273 61.025 61.300 -0.003 0.000 1.347 61 I CB -1.816 36.182 38.000 -0.003 0.000 1.473 61 I HN 0.148 8.345 8.210 -0.021 0.000 0.595 62 G N 6.029 114.837 108.800 0.013 0.000 2.258 62 G HA2 -0.378 3.604 3.960 0.036 0.000 0.274 62 G HA3 -0.378 3.598 3.960 0.026 0.000 0.274 62 G C 0.181 175.096 174.900 0.025 0.000 1.021 62 G CA 0.476 45.591 45.100 0.026 0.000 0.798 62 G HN -0.199 8.098 8.290 0.013 0.000 0.507 63 L N -1.243 119.987 121.223 0.011 0.000 2.536 63 L HA -0.205 4.139 4.340 0.007 0.000 0.294 63 L C 0.871 177.758 176.870 0.028 0.000 1.257 63 L CA 1.396 56.240 54.840 0.008 0.000 0.850 63 L CB 0.135 42.183 42.059 -0.019 0.000 1.105 63 L HN -0.380 7.819 8.230 0.002 0.032 0.517 64 T N -1.228 113.342 114.554 0.025 0.000 2.940 64 T HA 0.190 4.585 4.350 0.075 0.000 0.288 64 T C -1.095 173.627 174.700 0.037 0.000 1.033 64 T CA -1.527 60.598 62.100 0.043 0.000 1.033 64 T CB 2.394 71.273 68.868 0.018 0.000 1.079 64 T HN 0.092 8.340 8.240 0.014 0.000 0.496 65 M N 0.695 120.340 119.600 0.074 0.000 2.662 65 M HA 0.360 4.919 4.480 0.018 -0.068 0.310 65 M C -1.868 174.485 176.300 0.089 0.000 1.204 65 M CA -2.894 52.436 55.300 0.050 0.000 0.891 65 M CB 1.236 33.828 32.600 -0.013 0.000 1.732 65 M HN 0.046 8.410 8.290 0.123 0.000 0.467 66 P HA 0.211 4.832 4.420 -0.019 -0.213 0.282 66 P C -1.617 175.695 177.300 0.020 0.000 1.249 66 P CA -1.051 62.076 63.100 0.045 0.000 0.806 66 P CB 1.241 33.022 31.700 0.136 0.000 0.984 67 Q N 0.393 120.208 119.800 0.026 0.000 2.307 67 Q HA 0.332 4.752 4.340 -0.089 -0.134 0.262 67 Q C -0.311 175.646 176.000 -0.072 0.000 0.961 67 Q CA -0.784 54.999 55.803 -0.034 0.000 0.882 67 Q CB 2.042 30.787 28.738 0.011 0.000 1.264 67 Q HN 0.517 8.703 8.270 0.057 0.118 0.446 68 V N 3.348 123.119 119.914 -0.239 0.000 3.109 68 V HA 0.853 5.227 4.120 0.137 -0.172 0.317 68 V C -0.335 175.488 176.094 -0.451 0.000 1.074 68 V CA -2.094 60.126 62.300 -0.134 0.000 1.033 68 V CB 1.583 33.351 31.823 -0.092 0.000 1.111 68 V HN 0.227 8.223 8.190 -0.323 0.000 0.458 69 F N -0.501 119.496 119.950 0.078 0.000 2.591 69 F HA 0.160 4.797 4.527 -0.011 -0.116 0.309 69 F C -0.916 174.848 175.800 -0.060 0.000 1.098 69 F CA -1.426 56.585 58.000 0.019 0.000 0.937 69 F CB 4.817 43.845 39.000 0.046 0.000 1.250 69 F HN 0.047 8.536 8.300 0.316 0.002 0.447 70 A N 2.627 125.456 122.820 0.014 0.000 2.555 70 A HA -0.018 4.025 4.320 -0.461 0.000 0.233 70 A C -1.668 175.799 177.584 -0.196 0.000 1.060 70 A CA -0.728 51.198 52.037 -0.184 0.000 0.759 70 A CB -0.931 18.059 19.000 -0.016 0.000 0.995 70 A HN 0.753 8.837 8.150 0.075 0.112 0.506 71 P HA -0.173 4.301 4.420 -0.230 -0.192 0.218 71 P C 0.022 177.258 177.300 -0.105 0.000 1.146 71 P CA 1.862 64.791 63.100 -0.285 0.000 0.813 71 P CB 0.378 31.868 31.700 -0.350 0.000 0.778 72 D N -4.026 116.330 120.400 -0.073 0.000 2.355 72 D HA 0.022 4.647 4.640 -0.025 0.000 0.206 72 D C -0.300 175.997 176.300 -0.004 0.000 1.010 72 D CA -0.233 53.751 54.000 -0.026 0.000 0.875 72 D CB 0.961 41.752 40.800 -0.014 0.000 0.966 72 D HN 0.079 8.360 8.370 -0.088 0.037 0.512 73 G N -0.982 107.828 108.800 0.015 0.000 2.403 73 G HA2 -0.103 3.897 3.960 0.066 0.000 0.393 73 G HA3 -0.103 3.869 3.960 0.020 0.000 0.393 73 G C -1.599 173.357 174.900 0.094 0.000 1.106 73 G CA -0.299 44.830 45.100 0.048 0.000 1.305 73 G HN -0.291 7.875 8.290 0.003 0.126 0.628 74 S N 1.572 117.371 115.700 0.166 0.000 2.584 74 S HA 0.083 4.658 4.470 0.174 0.000 0.282 74 S C -1.167 173.529 174.600 0.159 0.000 1.138 74 S CA -0.861 57.437 58.200 0.163 0.000 0.987 74 S CB 2.455 65.719 63.200 0.106 0.000 1.137 74 S HN -0.611 7.906 8.310 0.204 -0.085 0.457 75 H N 8.639 127.728 119.070 0.032 0.000 3.187 75 H HA -0.193 4.042 4.556 -0.793 -0.154 0.286 75 H C -0.333 174.834 175.328 -0.268 0.000 0.944 75 H CA 1.689 57.536 56.048 -0.334 0.000 1.429 75 H CB -0.138 29.444 29.762 -0.301 0.000 1.483 75 H HN 0.706 9.173 8.280 0.311 0.000 0.555 76 I N 6.402 126.616 120.570 -0.593 0.000 2.494 76 I HA -0.171 3.838 4.170 -0.269 0.000 0.250 76 I C -0.390 175.395 176.117 -0.553 0.000 1.112 76 I CA 1.024 62.035 61.300 -0.481 0.000 1.438 76 I CB 0.826 38.481 38.000 -0.576 0.000 1.111 76 I HN -0.279 7.524 8.210 -0.678 0.000 0.431 77 G N -3.609 104.678 108.800 -0.855 0.000 2.265 77 G HA2 -0.131 3.314 3.960 -0.859 0.000 0.246 77 G HA3 -0.131 3.574 3.960 -0.426 0.000 0.246 77 G C -1.603 173.063 174.900 -0.389 0.000 1.299 77 G CA -0.777 43.933 45.100 -0.650 0.000 1.117 77 G HN -1.009 6.647 8.290 -1.057 0.000 0.485 78 G N -0.563 108.099 108.800 -0.230 0.000 2.829 78 G HA2 0.164 4.227 3.960 -0.112 0.000 0.173 78 G HA3 0.164 4.045 3.960 -0.132 0.000 0.173 78 G C 0.236 175.113 174.900 -0.038 0.000 1.476 78 G CA -0.310 44.713 45.100 -0.129 0.000 1.072 78 G HN -0.107 8.052 8.290 -0.218 0.000 0.577 79 F N 1.077 120.924 119.950 -0.170 0.000 2.074 79 F HA -0.188 4.312 4.527 -0.044 0.000 0.290 79 F C 1.076 176.850 175.800 -0.044 0.000 1.118 79 F CA 2.190 60.148 58.000 -0.071 0.000 1.199 79 F CB 0.151 39.166 39.000 0.025 0.000 1.012 79 F HN 0.019 8.318 8.300 -0.002 0.000 0.472 80 D N -1.929 118.342 120.400 -0.215 0.000 2.133 80 D HA -0.320 4.048 4.640 -0.453 0.000 0.195 80 D C 2.242 178.416 176.300 -0.210 0.000 0.997 80 D CA 4.107 57.942 54.000 -0.276 0.000 0.840 80 D CB -0.642 40.088 40.800 -0.116 0.000 0.947 80 D HN 0.060 8.414 8.370 -0.027 0.000 0.452 81 Q N -2.067 117.640 119.800 -0.156 0.000 2.096 81 Q HA -0.270 4.008 4.340 -0.104 0.000 0.204 81 Q C 2.287 178.225 176.000 -0.103 0.000 0.982 81 Q CA 2.959 58.685 55.803 -0.129 0.000 0.850 81 Q CB -0.500 28.140 28.738 -0.164 0.000 0.901 81 Q HN 0.222 8.397 8.270 -0.146 0.007 0.422 82 L N -0.013 121.135 121.223 -0.126 0.000 2.012 82 L HA -0.407 3.884 4.340 -0.081 0.000 0.210 82 L C 1.547 178.448 176.870 0.051 0.000 1.073 82 L CA 3.265 58.068 54.840 -0.062 0.000 0.748 82 L CB -0.103 41.924 42.059 -0.052 0.000 0.891 82 L HN -0.592 7.469 8.230 -0.148 0.081 0.431 83 R N -1.667 118.778 120.500 -0.093 0.000 2.139 83 R HA -0.480 3.901 4.340 0.068 0.000 0.243 83 R C 2.006 178.318 176.300 0.019 0.000 1.145 83 R CA 4.088 60.153 56.100 -0.058 0.000 0.976 83 R CB -0.285 29.854 30.300 -0.269 0.000 0.866 83 R HN -0.240 7.870 8.270 -0.268 0.000 0.449 84 E N -2.196 117.992 120.200 -0.019 0.000 2.158 84 E HA -0.258 4.082 4.350 -0.017 0.000 0.191 84 E C 1.005 177.609 176.600 0.008 0.000 0.982 84 E CA 2.157 58.550 56.400 -0.012 0.000 0.823 84 E CB -0.380 29.299 29.700 -0.035 0.000 0.766 84 E HN -0.539 7.652 8.360 -0.061 0.133 0.468 85 Y N -1.729 118.496 120.300 -0.124 0.000 2.293 85 Y HA -0.299 4.157 4.550 -0.156 0.000 0.291 85 Y C 0.301 176.046 175.900 -0.258 0.000 1.137 85 Y CA 2.128 60.103 58.100 -0.208 0.000 1.202 85 Y CB 0.539 38.824 38.460 -0.292 0.000 0.990 85 Y HN -0.613 7.579 8.280 0.106 0.152 0.537 86 F N -3.264 116.752 119.950 0.109 0.000 2.204 86 F HA 0.073 4.643 4.527 0.070 0.000 0.276 86 F C 0.668 176.459 175.800 -0.014 0.000 1.085 86 F CA 2.491 60.522 58.000 0.051 0.000 1.160 86 F CB 0.704 39.726 39.000 0.037 0.000 1.091 86 F HN -0.139 8.161 8.300 0.205 0.123 0.522 87 K N 0.000 120.516 120.400 0.193 0.000 2.780 87 K HA 0.000 4.367 4.320 0.078 0.000 0.191 87 K CA 0.000 56.334 56.287 0.078 0.000 0.838 87 K CB 0.000 32.526 32.500 0.043 0.000 1.064 87 K HN 0.000 8.300 8.250 0.228 0.087 0.543