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 2l50_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDCYTELEKA VIVLVENFYK YVSKYSLVKN KISKSSFREM LQKELNHMLS DATA SEQUENCE DTGNRKAADK LIQNLDANHD GRISFDEYWT LIGGITGPIA KLIHEQEQQS DATA SEQUENCE SS 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 2 S HA 0.000 4.484 4.470 0.023 0.000 0.327 2 S C 0.000 174.608 174.600 0.013 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 D N 3.191 123.604 120.400 0.022 0.000 2.399 3 D HA 0.242 4.873 4.640 -0.014 0.000 0.269 3 D C 0.520 176.829 176.300 0.014 0.000 1.105 3 D CA 0.576 54.577 54.000 0.001 0.000 0.844 3 D CB 1.169 41.961 40.800 -0.012 0.000 1.372 3 D HN 0.451 8.842 8.370 0.036 0.000 0.517 4 C N -1.827 117.511 119.300 0.064 0.000 5.812 4 C HA -0.415 4.100 4.460 0.091 0.000 0.320 4 C C -1.592 173.506 174.990 0.180 0.000 2.365 4 C CA 0.843 59.916 59.018 0.092 0.000 2.127 4 C CB -1.100 26.674 27.740 0.056 0.000 3.138 4 C HN 0.199 8.467 8.230 0.063 0.000 0.317 5 Y N -1.130 119.177 120.300 0.013 0.000 2.724 5 Y HA -0.386 4.173 4.550 0.015 0.000 0.048 5 Y C -1.082 174.831 175.900 0.022 0.000 1.916 5 Y CA -0.158 57.952 58.100 0.016 0.000 1.248 5 Y CB -0.057 38.412 38.460 0.015 0.000 1.906 5 Y HN -0.377 7.793 8.280 0.048 0.140 0.287 6 T N 2.264 116.831 114.554 0.022 0.000 2.908 6 T HA -0.291 4.086 4.350 0.045 0.000 0.325 6 T C 0.922 175.683 174.700 0.103 0.000 1.092 6 T CA 0.112 62.239 62.100 0.045 0.000 1.125 6 T CB 1.477 70.348 68.868 0.004 0.000 1.016 6 T HN 0.140 8.302 8.240 -0.130 0.000 0.550 7 E N 4.091 124.343 120.200 0.087 0.000 2.058 7 E HA -0.349 4.065 4.350 0.106 0.000 0.194 7 E C 2.279 178.945 176.600 0.110 0.000 0.997 7 E CA 3.851 60.308 56.400 0.096 0.000 0.801 7 E CB -0.358 29.387 29.700 0.075 0.000 0.746 7 E HN 0.571 8.972 8.360 0.068 0.000 0.450 8 L N -1.417 119.865 121.223 0.098 0.000 2.021 8 L HA -0.432 3.981 4.340 0.123 0.000 0.215 8 L C 1.768 178.719 176.870 0.135 0.000 1.074 8 L CA 2.929 57.836 54.840 0.111 0.000 0.760 8 L CB -0.460 41.651 42.059 0.086 0.000 0.889 8 L HN -0.134 8.144 8.230 0.080 0.000 0.433 9 E N -1.338 118.939 120.200 0.127 0.000 2.028 9 E HA -0.360 4.073 4.350 0.138 0.000 0.190 9 E C 2.174 178.918 176.600 0.241 0.000 0.984 9 E CA 3.379 59.873 56.400 0.157 0.000 0.800 9 E CB -0.105 29.640 29.700 0.074 0.000 0.758 9 E HN -0.120 8.222 8.360 0.098 0.077 0.448 10 K N -0.678 119.888 120.400 0.275 0.000 2.113 10 K HA -0.394 4.021 4.320 0.158 0.000 0.208 10 K C 2.416 179.107 176.600 0.152 0.000 1.047 10 K CA 3.171 59.571 56.287 0.189 0.000 0.928 10 K CB -0.281 32.308 32.500 0.148 0.000 0.716 10 K HN -0.173 8.251 8.250 0.289 0.000 0.446 11 A N -0.149 122.767 122.820 0.160 0.000 1.898 11 A HA -0.194 4.218 4.320 0.153 0.000 0.216 11 A C 2.014 179.733 177.584 0.225 0.000 1.181 11 A CA 3.209 55.348 52.037 0.170 0.000 0.620 11 A CB -0.810 18.284 19.000 0.155 0.000 0.819 11 A HN 0.403 8.571 8.150 0.158 0.078 0.442 12 V N -0.521 119.539 119.914 0.243 0.000 2.407 12 V HA -0.488 3.886 4.120 0.423 0.000 0.248 12 V C 2.213 178.464 176.094 0.261 0.000 1.055 12 V CA 4.245 66.722 62.300 0.295 0.000 1.049 12 V CB -0.799 31.154 31.823 0.216 0.000 0.662 12 V HN 0.244 8.453 8.190 0.210 0.106 0.455 13 I N -0.121 120.563 120.570 0.190 0.000 2.127 13 I HA -0.593 3.650 4.170 0.123 0.000 0.241 13 I C 1.886 178.097 176.117 0.156 0.000 1.075 13 I CA 4.758 66.140 61.300 0.137 0.000 1.334 13 I CB -0.415 37.630 38.000 0.075 0.000 1.040 13 I HN -0.067 8.255 8.210 0.185 0.000 0.405 14 V N 0.078 120.085 119.914 0.156 0.000 2.407 14 V HA -0.552 3.635 4.120 0.112 0.000 0.248 14 V C 2.249 178.467 176.094 0.207 0.000 1.055 14 V CA 4.514 66.903 62.300 0.148 0.000 1.049 14 V CB -0.173 31.724 31.823 0.125 0.000 0.662 14 V HN 0.180 8.285 8.190 0.150 0.174 0.455 15 L N -0.709 120.684 121.223 0.285 0.000 2.046 15 L HA -0.262 4.273 4.340 0.325 0.000 0.208 15 L C 2.436 179.583 176.870 0.462 0.000 1.077 15 L CA 3.547 58.617 54.840 0.385 0.000 0.747 15 L CB -0.524 41.834 42.059 0.498 0.000 0.896 15 L HN 0.269 8.670 8.230 0.285 0.000 0.432 16 V N -1.072 119.136 119.914 0.489 0.000 2.343 16 V HA -0.625 4.012 4.120 0.862 0.000 0.247 16 V C 1.891 178.237 176.094 0.420 0.000 1.051 16 V CA 4.884 67.522 62.300 0.565 0.000 1.036 16 V CB -0.560 31.487 31.823 0.373 0.000 0.654 16 V HN -0.157 8.207 8.190 0.417 0.077 0.451 17 E N -0.773 119.572 120.200 0.242 0.000 2.072 17 E HA -0.354 4.082 4.350 0.143 0.000 0.191 17 E C 2.419 179.104 176.600 0.142 0.000 0.985 17 E CA 3.041 59.531 56.400 0.151 0.000 0.801 17 E CB -0.649 29.095 29.700 0.073 0.000 0.750 17 E HN 0.247 8.732 8.360 0.208 0.000 0.452 18 N N -1.635 117.165 118.700 0.167 0.000 2.430 18 N HA -0.281 4.537 4.740 0.130 0.000 0.186 18 N C 0.406 176.017 175.510 0.167 0.000 1.032 18 N CA 2.779 55.928 53.050 0.165 0.000 0.893 18 N CB 0.022 38.625 38.487 0.194 0.000 0.957 18 N HN 0.017 8.410 8.380 0.196 0.105 0.442 19 F N 0.334 120.178 119.950 -0.177 0.000 2.289 19 F HA 0.059 4.351 4.527 -0.392 0.000 0.280 19 F C 1.261 177.054 175.800 -0.012 0.000 1.045 19 F CA 0.318 58.103 58.000 -0.358 0.000 1.236 19 F CB 0.748 39.264 39.000 -0.806 0.000 1.116 19 F HN -0.869 7.511 8.300 0.226 0.055 0.550 20 Y N -0.186 120.035 120.300 -0.132 0.000 2.403 20 Y HA -0.481 3.815 4.550 -0.424 0.000 0.291 20 Y C 1.985 177.798 175.900 -0.145 0.000 1.143 20 Y CA 3.898 61.850 58.100 -0.248 0.000 1.257 20 Y CB -0.193 38.142 38.460 -0.208 0.000 0.984 20 Y HN 0.394 8.825 8.280 0.251 0.000 0.550 21 K N -0.251 120.143 120.400 -0.011 0.000 2.228 21 K HA -0.370 3.869 4.320 -0.134 0.000 0.205 21 K C 0.935 177.356 176.600 -0.297 0.000 1.045 21 K CA 3.017 59.185 56.287 -0.198 0.000 0.931 21 K CB -0.757 31.548 32.500 -0.326 0.000 0.727 21 K HN -0.217 8.039 8.250 0.036 0.016 0.458 22 Y N -2.586 117.739 120.300 0.041 0.000 2.461 22 Y HA -0.054 4.528 4.550 0.053 0.000 0.277 22 Y C -1.122 174.797 175.900 0.032 0.000 1.182 22 Y CA 0.769 58.903 58.100 0.057 0.000 1.276 22 Y CB 0.089 38.622 38.460 0.121 0.000 1.087 22 Y HN -0.369 7.794 8.280 0.065 0.156 0.519 23 V N -6.259 113.705 119.914 0.083 0.000 3.130 23 V HA 0.445 4.612 4.120 0.079 0.000 0.310 23 V C -0.794 175.314 176.094 0.023 0.000 1.158 23 V CA -2.899 59.433 62.300 0.053 0.000 1.029 23 V CB 2.863 34.693 31.823 0.011 0.000 1.057 23 V HN -0.197 7.852 8.190 0.037 0.163 0.436 24 S N 4.199 119.905 115.700 0.011 0.000 3.940 24 S HA 0.237 4.670 4.470 -0.063 0.000 0.210 24 S C 0.049 174.583 174.600 -0.110 0.000 1.419 24 S CA -0.062 58.112 58.200 -0.044 0.000 0.912 24 S CB -1.829 61.351 63.200 -0.033 0.000 1.489 24 S HN 0.380 8.709 8.310 0.032 0.000 0.469 25 K N 2.086 122.424 120.400 -0.102 0.000 6.796 25 K HA -0.403 3.833 4.320 -0.141 0.000 0.469 25 K C -0.567 175.946 176.600 -0.144 0.000 0.368 25 K CA 2.740 58.875 56.287 -0.253 0.000 1.945 25 K CB -1.215 30.946 32.500 -0.566 0.000 0.693 25 K HN -0.027 8.156 8.250 -0.028 0.051 0.773 26 Y N -4.302 116.035 120.300 0.062 0.000 2.430 26 Y HA 0.196 4.793 4.550 0.078 0.000 0.248 26 Y C 0.751 176.691 175.900 0.068 0.000 1.108 26 Y CA -1.330 56.808 58.100 0.063 0.000 1.264 26 Y CB 0.736 39.216 38.460 0.033 0.000 1.172 26 Y HN -0.017 8.060 8.280 -0.207 0.079 0.520 27 S N 1.190 116.996 115.700 0.177 0.000 2.754 27 S HA -0.032 4.533 4.470 0.158 0.000 0.223 27 S C 0.523 175.188 174.600 0.108 0.000 0.951 27 S CA -0.041 58.240 58.200 0.135 0.000 0.954 27 S CB -1.331 61.925 63.200 0.093 0.000 0.780 27 S HN -0.533 7.738 8.310 0.117 0.109 0.509 28 L N 0.633 121.923 121.223 0.112 0.000 2.588 28 L HA -0.308 4.091 4.340 0.098 0.000 0.229 28 L C 0.290 177.217 176.870 0.095 0.000 1.158 28 L CA 2.247 57.150 54.840 0.104 0.000 0.803 28 L CB -1.037 41.093 42.059 0.119 0.000 0.926 28 L HN -0.263 7.948 8.230 0.136 0.100 0.450 29 V N -2.117 117.842 119.914 0.076 0.000 3.165 29 V HA 0.229 4.528 4.120 0.049 -0.149 0.231 29 V C 1.469 177.594 176.094 0.051 0.000 1.365 29 V CA 2.298 64.629 62.300 0.052 0.000 1.286 29 V CB 1.142 32.984 31.823 0.032 0.000 1.081 29 V HN 0.022 8.115 8.190 0.083 0.146 0.477 30 K N 0.623 121.058 120.400 0.057 0.000 2.296 30 K HA -0.079 4.267 4.320 0.042 0.000 0.200 30 K C -0.329 176.304 176.600 0.055 0.000 1.048 30 K CA 1.040 57.358 56.287 0.052 0.000 0.966 30 K CB 0.210 32.742 32.500 0.054 0.000 0.754 30 K HN -0.372 7.917 8.250 0.065 0.000 0.466 31 N N -1.359 117.380 118.700 0.065 0.000 2.519 31 N HA 0.108 4.885 4.740 0.061 0.000 0.291 31 N C -2.766 172.792 175.510 0.080 0.000 1.107 31 N CA -0.201 52.888 53.050 0.065 0.000 0.904 31 N CB 1.744 40.266 38.487 0.057 0.000 1.500 31 N HN -0.080 8.344 8.380 0.072 0.000 0.510 32 K N 1.153 121.606 120.400 0.089 0.000 2.607 32 K HA 0.470 4.866 4.320 0.128 0.000 0.287 32 K C -1.855 174.815 176.600 0.116 0.000 0.996 32 K CA -1.055 55.300 56.287 0.113 0.000 0.876 32 K CB 2.220 34.788 32.500 0.114 0.000 1.496 32 K HN -0.230 8.068 8.250 0.081 0.000 0.415 33 I N -3.644 117.007 120.570 0.135 0.000 3.156 33 I HA 0.338 4.567 4.170 0.098 0.000 0.306 33 I C -0.634 175.527 176.117 0.073 0.000 1.048 33 I CA -1.644 59.715 61.300 0.100 0.000 1.207 33 I CB 1.101 39.139 38.000 0.063 0.000 1.456 33 I HN -0.185 8.122 8.210 0.161 0.000 0.616 34 S N -0.236 115.491 115.700 0.045 0.000 2.528 34 S HA 0.005 4.504 4.470 0.047 0.000 0.277 34 S C 1.025 175.638 174.600 0.022 0.000 1.297 34 S CA -0.887 57.334 58.200 0.035 0.000 1.052 34 S CB 0.869 64.083 63.200 0.024 0.000 0.917 34 S HN 0.147 8.477 8.310 0.033 0.000 0.492 35 K N 8.406 128.818 120.400 0.019 0.000 2.211 35 K HA -0.286 4.025 4.320 -0.015 0.000 0.204 35 K C 1.526 178.130 176.600 0.007 0.000 1.047 35 K CA 2.467 58.746 56.287 -0.013 0.000 0.935 35 K CB -0.092 32.373 32.500 -0.057 0.000 0.728 35 K HN 0.875 9.145 8.250 0.033 0.000 0.452 36 S N -0.484 115.220 115.700 0.007 0.000 2.500 36 S HA -0.271 4.207 4.470 0.013 0.000 0.239 36 S C 1.204 175.805 174.600 0.002 0.000 0.989 36 S CA 2.533 60.738 58.200 0.008 0.000 0.951 36 S CB -0.230 62.971 63.200 0.003 0.000 0.759 36 S HN -0.461 7.824 8.310 0.006 0.029 0.523 37 S N 2.512 118.204 115.700 -0.014 0.000 2.470 37 S HA 0.027 4.625 4.470 -0.062 -0.165 0.225 37 S C 0.959 175.514 174.600 -0.075 0.000 1.006 37 S CA 2.808 60.967 58.200 -0.069 0.000 0.934 37 S CB 0.041 63.157 63.200 -0.139 0.000 0.778 37 S HN 0.330 8.467 8.310 -0.010 0.167 0.517 38 F N 3.942 123.794 119.950 -0.163 0.000 2.065 38 F HA -0.429 4.019 4.527 -0.132 0.000 0.298 38 F C 0.454 176.170 175.800 -0.140 0.000 1.112 38 F CA 4.301 62.208 58.000 -0.154 0.000 1.212 38 F CB -0.076 38.812 39.000 -0.187 0.000 0.975 38 F HN -0.433 7.844 8.300 0.131 0.102 0.476 39 R N -4.516 115.987 120.500 0.005 0.000 2.241 39 R HA -0.414 3.816 4.340 -0.183 0.000 0.224 39 R C 1.233 177.445 176.300 -0.147 0.000 1.101 39 R CA 2.900 58.949 56.100 -0.085 0.000 0.995 39 R CB -0.796 29.525 30.300 0.035 0.000 0.870 39 R HN 0.049 8.449 8.270 0.217 0.000 0.463 40 E N 0.151 120.271 120.200 -0.133 0.000 2.152 40 E HA -0.083 4.326 4.350 -0.091 -0.114 0.195 40 E C 1.958 178.483 176.600 -0.124 0.000 0.934 40 E CA 1.477 57.815 56.400 -0.104 0.000 0.869 40 E CB 0.881 30.543 29.700 -0.064 0.000 0.842 40 E HN -0.504 7.598 8.360 -0.120 0.186 0.472 41 M N 3.039 122.551 119.600 -0.146 0.000 2.144 41 M HA -0.323 4.131 4.480 -0.044 0.000 0.260 41 M C 1.678 177.881 176.300 -0.160 0.000 1.067 41 M CA 2.735 57.966 55.300 -0.115 0.000 1.095 41 M CB -0.534 31.985 32.600 -0.135 0.000 1.365 41 M HN 0.442 8.528 8.290 -0.162 0.107 0.406 42 L N -3.540 117.498 121.223 -0.308 0.000 2.129 42 L HA -0.432 3.723 4.340 -0.310 0.000 0.212 42 L C 2.077 178.819 176.870 -0.214 0.000 1.087 42 L CA 2.643 57.280 54.840 -0.340 0.000 0.757 42 L CB -0.725 41.011 42.059 -0.537 0.000 0.896 42 L HN 0.100 8.086 8.230 -0.407 0.000 0.434 43 Q N -3.574 116.126 119.800 -0.167 0.000 2.444 43 Q HA -0.135 4.126 4.340 -0.133 0.000 0.206 43 Q C 0.833 176.768 176.000 -0.109 0.000 0.948 43 Q CA 1.980 57.708 55.803 -0.125 0.000 0.946 43 Q CB -0.189 28.490 28.738 -0.098 0.000 1.027 43 Q HN 0.207 8.205 8.270 -0.166 0.172 0.513 44 K N 0.189 120.530 120.400 -0.099 0.000 2.216 44 K HA 0.041 4.313 4.320 -0.080 0.000 0.207 44 K C 1.855 178.398 176.600 -0.096 0.000 1.041 44 K CA 1.803 58.044 56.287 -0.076 0.000 0.966 44 K CB 1.323 33.807 32.500 -0.027 0.000 0.955 44 K HN -0.177 7.815 8.250 -0.106 0.194 0.468 45 E N -2.126 118.030 120.200 -0.074 0.000 2.447 45 E HA -0.090 4.236 4.350 -0.040 0.000 0.195 45 E C 1.013 177.563 176.600 -0.084 0.000 1.028 45 E CA 1.246 57.617 56.400 -0.047 0.000 0.876 45 E CB 0.844 30.558 29.700 0.024 0.000 0.885 45 E HN -0.129 8.192 8.360 -0.065 0.000 0.500 46 L N -0.062 121.081 121.223 -0.133 0.000 3.096 46 L HA 0.314 4.589 4.340 -0.109 0.000 0.272 46 L C -0.942 175.810 176.870 -0.196 0.000 1.311 46 L CA -1.367 53.389 54.840 -0.141 0.000 0.943 46 L CB 0.298 42.279 42.059 -0.129 0.000 1.348 46 L HN -0.689 7.455 8.230 -0.145 0.000 0.562 47 N N -0.589 117.913 118.700 -0.331 0.000 2.409 47 N HA -0.232 4.386 4.740 -0.204 0.000 0.179 47 N C 0.371 175.710 175.510 -0.285 0.000 1.032 47 N CA 1.415 54.267 53.050 -0.329 0.000 0.898 47 N CB 0.170 38.451 38.487 -0.344 0.000 0.971 47 N HN -0.200 7.881 8.380 -0.407 0.055 0.441 48 H N -2.083 116.975 119.070 -0.020 0.000 2.512 48 H HA -0.035 4.513 4.556 -0.013 0.000 0.279 48 H C 0.792 176.110 175.328 -0.017 0.000 0.999 48 H CA 1.966 58.005 56.048 -0.015 0.000 1.283 48 H CB -0.254 29.504 29.762 -0.008 0.000 1.421 48 H HN 0.158 8.175 8.280 -0.437 0.000 0.554 49 M N -2.606 117.025 119.600 0.052 0.000 2.509 49 M HA -0.033 4.466 4.480 0.031 0.000 0.250 49 M C -0.577 175.715 176.300 -0.012 0.000 1.132 49 M CA 0.284 55.595 55.300 0.018 0.000 1.080 49 M CB 0.802 33.405 32.600 0.005 0.000 1.408 49 M HN -0.474 7.829 8.290 0.023 0.000 0.484 50 L N -0.477 120.725 121.223 -0.035 0.000 2.257 50 L HA 0.163 4.614 4.340 -0.041 -0.136 0.290 50 L C -1.210 175.640 176.870 -0.033 0.000 1.044 50 L CA -0.250 54.562 54.840 -0.047 0.000 0.810 50 L CB -0.064 41.949 42.059 -0.077 0.000 1.193 50 L HN -0.867 7.184 8.230 -0.047 0.151 0.425 51 S N 3.628 119.314 115.700 -0.024 0.000 3.352 51 S HA -0.017 4.440 4.470 -0.021 0.000 0.242 51 S C 0.811 175.401 174.600 -0.017 0.000 1.075 51 S CA 0.950 59.140 58.200 -0.017 0.000 1.026 51 S CB 1.399 64.596 63.200 -0.005 0.000 1.009 51 S HN 0.434 8.729 8.310 -0.024 0.000 0.429 52 D N 2.599 122.990 120.400 -0.015 0.000 2.276 52 D HA -0.274 4.358 4.640 -0.012 0.000 0.200 52 D C 1.132 177.420 176.300 -0.019 0.000 1.004 52 D CA 2.461 56.452 54.000 -0.015 0.000 0.898 52 D CB -0.504 40.288 40.800 -0.015 0.000 0.906 52 D HN 0.599 8.961 8.370 -0.013 0.000 0.457 53 T N -1.372 113.168 114.554 -0.025 0.000 10.665 53 T HA -0.332 3.997 4.350 -0.035 0.000 0.384 53 T C 0.893 175.576 174.700 -0.029 0.000 1.689 53 T CA 2.637 64.720 62.100 -0.029 0.000 2.678 53 T CB -1.294 67.559 68.868 -0.024 0.000 2.663 53 T HN 0.058 8.207 8.240 -0.027 0.076 0.987 54 G N 0.999 109.784 108.800 -0.025 0.000 2.469 54 G HA2 -0.426 3.520 3.960 -0.023 0.000 0.219 54 G HA3 -0.426 3.521 3.960 -0.021 0.000 0.219 54 G C 0.678 175.560 174.900 -0.030 0.000 1.150 54 G CA 2.063 47.148 45.100 -0.024 0.000 0.763 54 G HN -0.135 8.058 8.290 -0.022 0.084 0.561 55 N N 0.249 118.929 118.700 -0.033 0.000 2.104 55 N HA -0.318 4.398 4.740 -0.039 0.000 0.190 55 N C 1.987 177.467 175.510 -0.051 0.000 1.024 55 N CA 2.871 55.896 53.050 -0.042 0.000 0.853 55 N CB -0.393 38.067 38.487 -0.044 0.000 1.008 55 N HN 0.267 9.056 8.380 -0.030 -0.427 0.424 56 R N -0.211 120.256 120.500 -0.054 0.000 2.075 56 R HA -0.264 4.032 4.340 -0.074 0.000 0.232 56 R C 1.768 178.044 176.300 -0.039 0.000 1.126 56 R CA 2.829 58.894 56.100 -0.058 0.000 0.963 56 R CB -0.126 30.136 30.300 -0.063 0.000 0.858 56 R HN -0.655 7.508 8.270 -0.050 0.077 0.435 57 K N -1.311 119.070 120.400 -0.033 0.000 2.211 57 K HA -0.334 3.971 4.320 -0.024 0.000 0.204 57 K C 2.104 178.688 176.600 -0.025 0.000 1.047 57 K CA 2.995 59.267 56.287 -0.026 0.000 0.935 57 K CB -0.357 32.129 32.500 -0.024 0.000 0.728 57 K HN -0.045 8.185 8.250 -0.033 0.000 0.452 58 A N -3.215 119.588 122.820 -0.028 0.000 2.167 58 A HA -0.037 4.264 4.320 -0.031 0.000 0.214 58 A C 0.606 178.178 177.584 -0.021 0.000 1.151 58 A CA 1.543 53.562 52.037 -0.030 0.000 0.735 58 A CB -0.873 18.106 19.000 -0.034 0.000 0.802 58 A HN -0.144 7.881 8.150 -0.031 0.106 0.467 59 A N -1.198 121.620 122.820 -0.003 0.000 1.861 59 A HA -0.263 4.118 4.320 0.103 0.000 0.212 59 A C 1.299 178.906 177.584 0.037 0.000 1.199 59 A CA 2.198 54.274 52.037 0.065 0.000 0.613 59 A CB 0.093 19.133 19.000 0.067 0.000 0.846 59 A HN -0.175 7.778 8.150 -0.017 0.186 0.446 60 D N -1.309 119.096 120.400 0.009 0.000 2.178 60 D HA -0.297 4.347 4.640 0.006 0.000 0.201 60 D C 2.301 178.585 176.300 -0.026 0.000 0.980 60 D CA 3.940 57.937 54.000 -0.005 0.000 0.842 60 D CB 0.259 41.053 40.800 -0.011 0.000 0.948 60 D HN -0.429 7.941 8.370 -0.001 0.000 0.472 61 K N -1.705 118.677 120.400 -0.031 0.000 2.160 61 K HA -0.241 4.263 4.320 -0.037 -0.206 0.206 61 K C 2.393 178.955 176.600 -0.062 0.000 1.047 61 K CA 2.663 58.925 56.287 -0.042 0.000 0.930 61 K CB -0.383 32.094 32.500 -0.038 0.000 0.720 61 K HN -0.440 7.794 8.250 -0.026 0.000 0.450 62 L N -1.541 119.633 121.223 -0.081 0.000 2.127 62 L HA -0.207 4.058 4.340 -0.125 0.000 0.203 62 L C 2.193 178.965 176.870 -0.163 0.000 1.080 62 L CA 2.155 56.914 54.840 -0.135 0.000 0.768 62 L CB -0.064 41.882 42.059 -0.187 0.000 0.924 62 L HN -0.315 7.726 8.230 -0.062 0.151 0.444 63 I N -0.882 119.604 120.570 -0.140 0.000 2.087 63 I HA -0.568 3.484 4.170 -0.198 0.000 0.240 63 I C 2.190 178.245 176.117 -0.103 0.000 1.054 63 I CA 3.191 64.412 61.300 -0.132 0.000 1.311 63 I CB -1.499 36.462 38.000 -0.065 0.000 1.024 63 I HN -0.479 7.671 8.210 -0.100 0.000 0.402 64 Q N -1.758 118.000 119.800 -0.070 0.000 2.119 64 Q HA -0.345 3.970 4.340 -0.042 0.000 0.201 64 Q C 2.212 178.180 176.000 -0.054 0.000 0.972 64 Q CA 2.840 58.613 55.803 -0.051 0.000 0.847 64 Q CB -0.677 28.039 28.738 -0.037 0.000 0.903 64 Q HN -0.321 7.911 8.270 -0.063 0.000 0.433 65 N N -0.055 118.604 118.700 -0.068 0.000 2.205 65 N HA -0.276 4.434 4.740 -0.050 0.000 0.186 65 N C 1.733 177.195 175.510 -0.080 0.000 1.015 65 N CA 2.753 55.763 53.050 -0.068 0.000 0.862 65 N CB 0.048 38.489 38.487 -0.077 0.000 0.986 65 N HN -0.737 7.599 8.380 -0.074 0.000 0.429 66 L N -0.579 120.573 121.223 -0.118 0.000 2.168 66 L HA -0.018 4.245 4.340 -0.129 0.000 0.203 66 L C 1.799 178.619 176.870 -0.084 0.000 1.078 66 L CA 2.174 56.922 54.840 -0.152 0.000 0.780 66 L CB -0.351 41.544 42.059 -0.273 0.000 0.939 66 L HN -0.210 7.800 8.230 -0.130 0.141 0.451 67 D N 0.832 121.197 120.400 -0.059 0.000 2.133 67 D HA -0.367 4.298 4.640 0.041 0.000 0.192 67 D C 2.341 178.657 176.300 0.026 0.000 1.001 67 D CA 3.822 57.824 54.000 0.003 0.000 0.844 67 D CB -0.264 40.530 40.800 -0.009 0.000 0.944 67 D HN 0.367 8.686 8.370 -0.084 0.000 0.447 68 A N -1.905 120.918 122.820 0.004 0.000 2.084 68 A HA -0.206 4.120 4.320 0.009 0.000 0.221 68 A C 1.230 178.828 177.584 0.022 0.000 1.161 68 A CA 2.532 54.574 52.037 0.008 0.000 0.653 68 A CB -0.444 18.552 19.000 -0.007 0.000 0.802 68 A HN -0.373 7.768 8.150 -0.015 0.000 0.457 69 N N -5.188 113.537 118.700 0.042 0.000 2.187 69 N HA 0.097 4.861 4.740 0.040 0.000 0.212 69 N C -1.433 174.153 175.510 0.127 0.000 1.152 69 N CA 0.377 53.464 53.050 0.062 0.000 0.872 69 N CB 2.081 40.593 38.487 0.043 0.000 1.025 69 N HN -0.504 7.720 8.380 0.039 0.179 0.514 70 H N 1.196 120.256 119.070 -0.016 0.000 3.239 70 H HA 0.166 4.719 4.556 -0.005 0.000 0.320 70 H C -0.358 174.967 175.328 -0.005 0.000 1.074 70 H CA 0.015 56.056 56.048 -0.012 0.000 1.553 70 H CB 1.961 31.708 29.762 -0.024 0.000 1.752 70 H HN -0.487 7.775 8.280 0.143 0.104 0.513 71 D N 7.846 128.151 120.400 -0.158 0.000 2.271 71 D HA -0.241 4.369 4.640 -0.050 0.000 0.207 71 D C 0.590 176.805 176.300 -0.142 0.000 0.983 71 D CA 1.206 55.128 54.000 -0.130 0.000 0.878 71 D CB 0.392 41.117 40.800 -0.126 0.000 0.920 71 D HN 0.514 8.785 8.370 -0.164 0.000 0.479 72 G N -2.291 106.307 108.800 -0.337 0.000 2.131 72 G HA2 -0.301 3.704 3.960 0.076 0.000 0.201 72 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.201 72 G C -0.741 174.058 174.900 -0.168 0.000 1.000 72 G CA -0.069 44.949 45.100 -0.137 0.000 0.680 72 G HN -0.253 7.455 8.290 -0.836 0.081 0.514 73 R N -0.113 120.177 120.500 -0.350 0.000 2.609 73 R HA -0.060 4.252 4.340 -0.047 0.000 0.271 73 R C 0.516 176.792 176.300 -0.039 0.000 1.403 73 R CA -1.215 54.791 56.100 -0.157 0.000 1.138 73 R CB -2.041 28.179 30.300 -0.134 0.000 1.142 73 R HN -0.097 7.816 8.270 -0.609 -0.009 0.559 74 I N 2.610 123.273 120.570 0.155 0.000 2.752 74 I HA -0.155 4.324 4.170 0.516 0.000 0.287 74 I C 0.520 176.797 176.117 0.267 0.000 1.188 74 I CA 1.346 62.837 61.300 0.318 0.000 1.427 74 I CB 0.472 38.644 38.000 0.287 0.000 1.365 74 I HN 0.138 8.419 8.210 0.118 0.000 0.585 75 S N 3.408 119.283 115.700 0.293 0.000 2.532 75 S HA 0.114 4.729 4.470 0.241 0.000 0.301 75 S C 0.749 175.539 174.600 0.317 0.000 1.083 75 S CA -1.849 56.504 58.200 0.254 0.000 1.025 75 S CB 1.864 65.183 63.200 0.199 0.000 1.056 75 S HN -0.150 8.335 8.310 0.292 0.000 0.494 76 F N 5.919 126.023 119.950 0.258 0.000 2.171 76 F HA -0.243 4.616 4.527 0.553 0.000 0.300 76 F C 0.560 176.606 175.800 0.410 0.000 1.090 76 F CA 2.887 61.117 58.000 0.382 0.000 1.293 76 F CB 0.416 39.580 39.000 0.274 0.000 1.013 76 F HN 0.577 9.129 8.300 0.419 0.000 0.486 77 D N -3.692 116.773 120.400 0.107 0.000 2.263 77 D HA -0.379 4.291 4.640 0.050 0.000 0.208 77 D C 1.761 178.041 176.300 -0.033 0.000 0.971 77 D CA 2.533 56.565 54.000 0.053 0.000 0.867 77 D CB -0.663 40.206 40.800 0.116 0.000 0.929 77 D HN 0.257 8.786 8.370 0.265 0.000 0.492 78 E N 0.710 120.864 120.200 -0.076 0.000 2.007 78 E HA -0.377 3.849 4.350 -0.206 0.000 0.194 78 E C 1.637 178.002 176.600 -0.393 0.000 0.999 78 E CA 3.351 59.624 56.400 -0.212 0.000 0.811 78 E CB -0.274 29.314 29.700 -0.186 0.000 0.762 78 E HN -0.475 7.711 8.360 0.012 0.182 0.450 79 Y N -0.004 119.880 120.300 -0.693 0.000 2.165 79 Y HA -0.338 3.689 4.550 -0.872 0.000 0.286 79 Y C 1.515 177.121 175.900 -0.491 0.000 1.155 79 Y CA 3.288 60.872 58.100 -0.860 0.000 1.164 79 Y CB -0.148 37.268 38.460 -1.740 0.000 0.978 79 Y HN -0.473 7.518 8.280 -0.481 0.000 0.513 80 W N -2.242 118.831 121.300 -0.377 0.000 2.358 80 W HA -0.402 4.183 4.660 -0.124 0.000 0.303 80 W C 1.879 178.260 176.519 -0.230 0.000 1.208 80 W CA 3.647 60.859 57.345 -0.221 0.000 1.274 80 W CB 0.252 29.619 29.460 -0.155 0.000 1.138 80 W HN -0.661 7.441 8.180 -0.130 0.000 0.515 81 T N 0.098 114.583 114.554 -0.115 0.000 2.995 81 T HA -0.268 4.023 4.350 -0.099 0.000 0.269 81 T C 1.662 176.177 174.700 -0.308 0.000 1.091 81 T CA 3.538 65.547 62.100 -0.152 0.000 1.128 81 T CB -0.201 68.625 68.868 -0.069 0.000 0.891 81 T HN -0.287 7.914 8.240 -0.065 0.000 0.492 82 L N -0.117 120.800 121.223 -0.510 0.000 2.072 82 L HA -0.320 3.730 4.340 -0.484 0.000 0.205 82 L C 2.002 178.651 176.870 -0.368 0.000 1.079 82 L CA 2.889 57.340 54.840 -0.648 0.000 0.752 82 L CB -0.256 40.912 42.059 -1.485 0.000 0.906 82 L HN -0.230 7.574 8.230 -0.569 0.085 0.436 83 I N -0.744 119.584 120.570 -0.404 0.000 2.264 83 I HA -0.390 3.716 4.170 -0.106 0.000 0.248 83 I C 2.188 178.139 176.117 -0.276 0.000 1.111 83 I CA 2.477 63.593 61.300 -0.307 0.000 1.382 83 I CB -1.609 36.077 38.000 -0.522 0.000 1.060 83 I HN 0.307 8.144 8.210 -0.621 0.000 0.418 84 G N -2.344 106.269 108.800 -0.312 0.000 2.559 84 G HA2 -0.218 3.627 3.960 -0.191 0.000 0.216 84 G HA3 -0.218 3.632 3.960 -0.183 0.000 0.216 84 G C 0.243 175.063 174.900 -0.134 0.000 1.126 84 G CA 1.444 46.421 45.100 -0.204 0.000 0.778 84 G HN -0.444 7.596 8.290 -0.392 0.015 0.543 85 G N -0.763 107.956 108.800 -0.134 0.000 2.683 85 G HA2 0.096 4.007 3.960 -0.082 0.000 0.213 85 G HA3 0.096 3.995 3.960 -0.103 0.000 0.213 85 G C 0.286 175.144 174.900 -0.070 0.000 1.142 85 G CA 0.307 45.349 45.100 -0.095 0.000 0.793 85 G HN -0.323 7.694 8.290 -0.169 0.172 0.534 86 I N -0.321 120.207 120.570 -0.071 0.000 2.628 86 I HA 0.005 4.143 4.170 -0.054 0.000 0.255 86 I C 0.478 176.552 176.117 -0.070 0.000 1.119 86 I CA 0.768 62.028 61.300 -0.066 0.000 1.448 86 I CB 0.759 38.712 38.000 -0.078 0.000 1.133 86 I HN -0.772 7.386 8.210 -0.087 0.000 0.438 87 T N 2.336 116.836 114.554 -0.089 0.000 3.182 87 T HA -0.067 4.247 4.350 -0.060 0.000 0.274 87 T C -0.569 174.095 174.700 -0.058 0.000 0.997 87 T CA 1.716 63.769 62.100 -0.078 0.000 1.082 87 T CB -1.632 67.171 68.868 -0.107 0.000 1.005 87 T HN -0.161 8.011 8.240 -0.114 0.000 0.688 88 G N 4.312 113.088 108.800 -0.040 0.000 3.958 88 G HA2 0.187 4.132 3.960 -0.025 0.000 0.127 88 G HA3 0.187 4.126 3.960 -0.034 0.000 0.127 88 G C -2.062 172.828 174.900 -0.017 0.000 1.260 88 G CA 1.538 46.620 45.100 -0.029 0.000 1.105 88 G HN -0.212 8.025 8.290 -0.038 0.029 0.431 89 P HA -0.098 4.317 4.420 -0.008 0.000 0.215 89 P C 1.426 178.723 177.300 -0.006 0.000 1.153 89 P CA 2.291 65.384 63.100 -0.012 0.000 0.853 89 P CB -0.020 31.671 31.700 -0.016 0.000 0.788 90 I N -7.293 113.272 120.570 -0.009 0.000 3.111 90 I HA -0.215 3.956 4.170 0.003 0.000 0.272 90 I C 1.008 177.130 176.117 0.009 0.000 1.268 90 I CA 0.693 61.992 61.300 -0.002 0.000 1.467 90 I CB -1.172 36.823 38.000 -0.008 0.000 1.087 90 I HN -0.148 8.052 8.210 -0.017 0.000 0.467 91 A N 2.329 125.153 122.820 0.006 0.000 1.883 91 A HA -0.393 3.937 4.320 0.017 0.000 0.217 91 A C 1.739 179.352 177.584 0.047 0.000 1.186 91 A CA 3.379 55.426 52.037 0.016 0.000 0.624 91 A CB -0.403 18.597 19.000 0.001 0.000 0.822 91 A HN -0.624 7.321 8.150 -0.004 0.203 0.444 92 K N -2.090 118.340 120.400 0.049 0.000 2.009 92 K HA -0.383 4.018 4.320 0.135 0.000 0.210 92 K C 1.818 178.471 176.600 0.089 0.000 1.049 92 K CA 2.927 59.267 56.287 0.089 0.000 0.929 92 K CB -0.901 31.639 32.500 0.066 0.000 0.714 92 K HN -0.620 7.648 8.250 0.030 0.000 0.440 93 L N 0.491 121.741 121.223 0.046 0.000 2.081 93 L HA -0.334 4.123 4.340 0.016 -0.107 0.212 93 L C 2.130 179.018 176.870 0.030 0.000 1.080 93 L CA 2.593 57.448 54.840 0.026 0.000 0.754 93 L CB -0.092 41.975 42.059 0.014 0.000 0.893 93 L HN -0.554 7.696 8.230 0.035 0.000 0.433 94 I N -1.617 118.982 120.570 0.047 0.000 2.076 94 I HA -0.689 3.503 4.170 0.037 0.000 0.237 94 I C 1.802 177.970 176.117 0.085 0.000 1.059 94 I CA 4.744 66.078 61.300 0.056 0.000 1.317 94 I CB -0.205 37.829 38.000 0.056 0.000 1.037 94 I HN 0.269 8.506 8.210 0.045 0.000 0.398 95 H N -0.840 118.235 119.070 0.008 0.000 2.426 95 H HA -0.365 4.198 4.556 0.013 0.000 0.298 95 H C 1.472 176.805 175.328 0.008 0.000 1.107 95 H CA 3.188 59.242 56.048 0.010 0.000 1.298 95 H CB -0.018 29.750 29.762 0.011 0.000 1.377 95 H HN -0.638 7.767 8.280 0.207 0.000 0.519 96 E N -2.907 117.211 120.200 -0.137 0.000 2.299 96 E HA -0.102 4.048 4.350 -0.333 0.000 0.193 96 E C 1.425 177.962 176.600 -0.104 0.000 0.998 96 E CA 1.676 57.964 56.400 -0.187 0.000 0.851 96 E CB 0.233 29.878 29.700 -0.091 0.000 0.795 96 E HN -0.392 7.855 8.360 0.009 0.119 0.492 97 Q N -0.576 119.193 119.800 -0.052 0.000 2.123 97 Q HA -0.197 4.123 4.340 -0.033 0.000 0.199 97 Q C 2.135 178.115 176.000 -0.033 0.000 0.966 97 Q CA 2.425 58.209 55.803 -0.031 0.000 0.845 97 Q CB -0.220 28.514 28.738 -0.008 0.000 0.907 97 Q HN -0.318 7.814 8.270 -0.027 0.122 0.439 98 E N -2.945 117.236 120.200 -0.031 0.000 2.515 98 E HA -0.124 4.219 4.350 -0.010 0.000 0.201 98 E C 0.109 176.683 176.600 -0.044 0.000 1.071 98 E CA 1.055 57.443 56.400 -0.021 0.000 0.880 98 E CB -0.806 28.902 29.700 0.013 0.000 0.828 98 E HN -0.492 7.855 8.360 -0.022 0.000 0.540 99 Q N -2.547 117.205 119.800 -0.079 0.000 2.618 99 Q HA 0.172 4.475 4.340 -0.062 0.000 0.209 99 Q C 0.228 176.191 176.000 -0.061 0.000 0.797 99 Q CA 0.456 56.209 55.803 -0.085 0.000 0.888 99 Q CB 1.551 30.198 28.738 -0.152 0.000 1.244 99 Q HN -0.742 7.259 8.270 -0.090 0.214 0.626 100 Q N -4.244 115.517 119.800 -0.066 0.000 2.243 100 Q HA -0.370 3.992 4.340 -0.048 -0.051 0.208 100 Q C -0.694 175.284 176.000 -0.037 0.000 0.722 100 Q CA 1.865 57.641 55.803 -0.046 0.000 1.420 100 Q CB -1.852 26.867 28.738 -0.033 0.000 1.787 100 Q HN 0.546 8.663 8.270 -0.090 0.099 0.653 101 S N -1.210 114.467 115.700 -0.039 0.000 2.593 101 S HA 0.183 4.640 4.470 -0.023 0.000 0.236 101 S C -0.296 174.288 174.600 -0.027 0.000 0.991 101 S CA 1.123 59.306 58.200 -0.028 0.000 0.963 101 S CB 0.791 63.976 63.200 -0.024 0.000 0.865 101 S HN -0.570 7.564 8.310 -0.049 0.147 0.488 102 S N -0.935 114.745 115.700 -0.034 0.000 2.865 102 S HA 0.178 4.636 4.470 -0.020 0.000 0.240 102 S C -0.839 173.743 174.600 -0.030 0.000 0.795 102 S CA 0.119 58.302 58.200 -0.028 0.000 1.073 102 S CB -0.519 62.664 63.200 -0.027 0.000 1.393 102 S HN -0.327 7.891 8.310 -0.043 0.065 0.491 103 S N 0.000 115.683 115.700 -0.029 0.000 2.498 103 S HA 0.000 4.454 4.470 -0.026 0.000 0.327 103 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 103 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 103 S HN 0.000 8.294 8.310 -0.027 0.000 0.517