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 1kat_9_V DATA FIRST_RESID 11 DATA SEQUENCE HHEVVKFMDV YQRSYcHPIE TLVDIFQEYP DEIEYIFKPS CVPLMRcGGC DATA SEQUENCE cNDEGLEcVP TEESNITMQI MRIKPHQGQH IGEMSFLQHN KcEcRPKKD 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 11 H HA 0.000 4.568 4.556 0.020 0.000 0.296 11 H C 0.000 175.281 175.328 -0.078 0.000 0.993 11 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 11 H CB 0.000 29.736 29.762 -0.042 0.000 1.292 12 H N 3.167 122.246 119.070 0.015 0.000 2.699 12 H HA 0.178 4.712 4.556 -0.036 0.000 0.256 12 H C -0.736 174.608 175.328 0.026 0.000 1.376 12 H CA 0.897 56.936 56.048 -0.016 0.000 1.549 12 H CB 0.848 30.584 29.762 -0.044 0.000 1.686 12 H HN 0.117 8.494 8.280 0.162 0.000 0.550 13 E N 4.546 124.836 120.200 0.149 0.000 2.046 13 E HA 0.104 4.517 4.350 0.104 0.000 0.279 13 E C -0.771 175.892 176.600 0.105 0.000 0.989 13 E CA -0.556 55.911 56.400 0.111 0.000 0.798 13 E CB 0.134 29.885 29.700 0.085 0.000 1.086 13 E HN 0.094 8.526 8.360 0.119 0.000 0.399 14 V N 5.366 125.338 119.914 0.097 0.000 2.483 14 V HA 0.172 4.346 4.120 0.090 0.000 0.295 14 V C -0.131 176.005 176.094 0.069 0.000 1.035 14 V CA -0.946 61.405 62.300 0.085 0.000 0.896 14 V CB 0.949 32.818 31.823 0.077 0.000 0.986 14 V HN 0.246 8.490 8.190 0.090 0.000 0.447 15 V N 5.555 125.509 119.914 0.066 0.000 2.686 15 V HA -0.041 4.110 4.120 0.052 0.000 0.295 15 V C 0.019 176.157 176.094 0.074 0.000 1.055 15 V CA -0.162 62.172 62.300 0.058 0.000 1.050 15 V CB 0.504 32.354 31.823 0.045 0.000 0.984 15 V HN 0.041 8.272 8.190 0.068 0.000 0.482 16 K N 5.085 125.526 120.400 0.070 0.000 2.350 16 K HA -0.056 4.331 4.320 0.111 0.000 0.279 16 K C 1.089 177.764 176.600 0.125 0.000 1.027 16 K CA 0.102 56.448 56.287 0.097 0.000 0.969 16 K CB 1.386 33.931 32.500 0.076 0.000 0.954 16 K HN 0.288 8.571 8.250 0.055 0.000 0.474 17 F N 7.067 127.033 119.950 0.026 0.000 2.043 17 F HA -0.433 4.121 4.527 0.045 0.000 0.297 17 F C 1.624 177.454 175.800 0.050 0.000 1.121 17 F CA 4.383 62.403 58.000 0.033 0.000 1.199 17 F CB 0.146 39.152 39.000 0.011 0.000 0.968 17 F HN 0.701 9.176 8.300 0.291 0.000 0.478 18 M N -4.459 115.243 119.600 0.170 0.000 2.260 18 M HA -0.356 4.151 4.480 0.045 0.000 0.261 18 M C 2.185 178.495 176.300 0.015 0.000 1.066 18 M CA 2.785 58.129 55.300 0.072 0.000 1.082 18 M CB -1.863 30.796 32.600 0.098 0.000 1.388 18 M HN 0.082 8.542 8.290 0.283 0.000 0.419 19 D N -0.155 120.252 120.400 0.011 0.000 2.183 19 D HA -0.088 4.558 4.640 0.010 0.000 0.205 19 D C 2.403 178.687 176.300 -0.026 0.000 0.962 19 D CA 3.311 57.313 54.000 0.003 0.000 0.849 19 D CB 0.154 40.964 40.800 0.016 0.000 0.978 19 D HN -0.495 7.742 8.370 0.034 0.153 0.488 20 V N 0.668 120.541 119.914 -0.069 0.000 2.358 20 V HA -0.426 3.661 4.120 -0.055 0.000 0.246 20 V C 1.624 177.657 176.094 -0.102 0.000 1.047 20 V CA 4.021 66.266 62.300 -0.092 0.000 1.035 20 V CB -0.242 31.503 31.823 -0.130 0.000 0.658 20 V HN -0.413 7.635 8.190 -0.080 0.095 0.452 21 Y N 0.188 120.316 120.300 -0.287 0.000 2.220 21 Y HA -0.230 4.211 4.550 -0.181 0.000 0.291 21 Y C 1.891 177.730 175.900 -0.103 0.000 1.129 21 Y CA 3.217 61.181 58.100 -0.228 0.000 1.161 21 Y CB 0.519 38.778 38.460 -0.335 0.000 0.997 21 Y HN -0.432 7.751 8.280 -0.163 0.000 0.522 22 Q N -2.176 117.652 119.800 0.047 0.000 2.167 22 Q HA -0.299 4.043 4.340 0.003 0.000 0.202 22 Q C 1.772 177.743 176.000 -0.048 0.000 0.970 22 Q CA 3.144 58.949 55.803 0.003 0.000 0.855 22 Q CB 0.046 28.798 28.738 0.022 0.000 0.911 22 Q HN -0.487 7.827 8.270 0.074 0.000 0.438 23 R N -4.451 116.022 120.500 -0.045 0.000 2.254 23 R HA -0.035 4.291 4.340 -0.024 0.000 0.195 23 R C 1.058 177.330 176.300 -0.048 0.000 0.957 23 R CA 1.277 57.356 56.100 -0.034 0.000 1.024 23 R CB 0.604 30.892 30.300 -0.020 0.000 0.952 23 R HN -0.457 7.771 8.270 -0.041 0.018 0.484 24 S N -2.440 113.207 115.700 -0.088 0.000 2.483 24 S HA -0.033 4.397 4.470 -0.066 0.000 0.221 24 S C 0.228 174.757 174.600 -0.119 0.000 1.030 24 S CA 0.442 58.583 58.200 -0.098 0.000 0.925 24 S CB 1.571 64.707 63.200 -0.108 0.000 0.795 24 S HN -0.567 7.564 8.310 -0.115 0.110 0.511 25 Y N 4.770 124.864 120.300 -0.343 0.000 2.810 25 Y HA -0.296 4.023 4.550 -0.386 0.000 0.332 25 Y C 0.390 176.205 175.900 -0.142 0.000 1.243 25 Y CA 1.576 59.464 58.100 -0.353 0.000 1.537 25 Y CB 0.174 38.346 38.460 -0.480 0.000 1.265 25 Y HN -0.681 7.498 8.280 -0.168 0.000 0.572 26 c N 10.024 128.214 118.600 -0.685 0.000 2.262 26 c HA -0.314 4.257 4.570 -0.254 -0.153 0.410 26 c C -1.520 172.382 174.090 -0.312 0.000 1.495 26 c CA 0.739 56.781 56.329 -0.478 0.000 1.410 26 c CB -2.567 39.650 42.510 -0.489 0.000 2.542 26 c HN 0.001 7.806 8.230 -0.709 0.000 0.624 27 H N 8.750 127.680 119.070 -0.233 0.000 2.990 27 H HA 0.321 4.800 4.556 -0.127 0.000 0.343 27 H C -2.682 172.606 175.328 -0.067 0.000 1.270 27 H CA -1.678 54.295 56.048 -0.124 0.000 1.118 27 H CB 3.688 33.414 29.762 -0.061 0.000 1.861 27 H HN -0.506 7.749 8.280 -0.040 0.000 0.544 28 P HA 0.022 4.534 4.420 -0.087 -0.145 0.271 28 P C -1.965 175.299 177.300 -0.059 0.000 1.233 28 P CA 0.616 63.633 63.100 -0.138 0.000 0.764 28 P CB -0.046 31.539 31.700 -0.192 0.000 0.825 29 I N 3.572 124.115 120.570 -0.045 0.000 2.769 29 I HA 0.370 4.530 4.170 -0.016 0.000 0.298 29 I C -2.108 173.980 176.117 -0.047 0.000 1.128 29 I CA -2.207 59.076 61.300 -0.030 0.000 1.031 29 I CB 4.988 42.978 38.000 -0.018 0.000 1.235 29 I HN 0.863 8.933 8.210 -0.055 0.107 0.423 30 E N 6.538 126.714 120.200 -0.040 0.000 2.351 30 E HA -0.174 4.141 4.350 -0.059 0.000 0.266 30 E C -1.117 175.449 176.600 -0.056 0.000 1.031 30 E CA 1.376 57.746 56.400 -0.050 0.000 0.911 30 E CB 0.123 29.799 29.700 -0.039 0.000 0.986 30 E HN 0.330 8.674 8.360 -0.028 0.000 0.446 31 T N 8.023 122.533 114.554 -0.074 0.000 2.952 31 T HA 0.308 4.621 4.350 -0.061 0.000 0.305 31 T C -1.677 172.969 174.700 -0.090 0.000 1.064 31 T CA -0.727 61.327 62.100 -0.076 0.000 1.008 31 T CB 2.723 71.540 68.868 -0.085 0.000 1.078 31 T HN 0.461 8.650 8.240 -0.085 0.000 0.459 32 L N 5.424 126.600 121.223 -0.079 0.000 2.305 32 L HA 0.164 4.556 4.340 -0.114 -0.121 0.281 32 L C -0.465 176.351 176.870 -0.090 0.000 1.085 32 L CA -0.054 54.731 54.840 -0.091 0.000 0.813 32 L CB 0.781 42.797 42.059 -0.072 0.000 1.157 32 L HN 0.356 8.547 8.230 -0.064 0.000 0.436 33 V N 3.615 123.456 119.914 -0.121 0.000 2.715 33 V HA 0.214 4.298 4.120 -0.060 0.000 0.310 33 V C -1.474 174.567 176.094 -0.088 0.000 1.054 33 V CA -2.406 59.837 62.300 -0.094 0.000 0.928 33 V CB 2.661 34.422 31.823 -0.102 0.000 1.007 33 V HN 0.909 8.896 8.190 -0.162 0.105 0.437 34 D N 4.308 124.698 120.400 -0.017 0.000 2.304 34 D HA 0.058 4.686 4.640 -0.021 0.000 0.250 34 D C 1.031 177.360 176.300 0.047 0.000 1.107 34 D CA 0.280 54.292 54.000 0.019 0.000 0.885 34 D CB 1.518 42.378 40.800 0.100 0.000 1.192 34 D HN 0.292 8.664 8.370 0.004 0.000 0.436 35 I N 3.384 123.941 120.570 -0.021 0.000 2.315 35 I HA -0.485 3.848 4.170 0.271 0.000 0.248 35 I C 1.769 177.973 176.117 0.144 0.000 1.117 35 I CA 3.517 64.842 61.300 0.043 0.000 1.404 35 I CB 0.165 38.025 38.000 -0.234 0.000 1.071 35 I HN 0.219 8.372 8.210 -0.096 0.000 0.419 36 F N -1.270 118.800 119.950 0.200 0.000 2.269 36 F HA -0.204 4.609 4.527 0.261 -0.130 0.301 36 F C 2.159 178.050 175.800 0.151 0.000 1.082 36 F CA 1.924 60.045 58.000 0.201 0.000 1.360 36 F CB -1.002 38.095 39.000 0.161 0.000 1.041 36 F HN 0.088 8.660 8.300 -0.012 -0.279 0.512 37 Q N -2.074 117.897 119.800 0.285 0.000 2.172 37 Q HA -0.248 4.189 4.340 0.162 0.000 0.200 37 Q C 1.360 177.432 176.000 0.120 0.000 0.964 37 Q CA 2.636 58.541 55.803 0.171 0.000 0.855 37 Q CB -0.116 28.693 28.738 0.118 0.000 0.918 37 Q HN -0.570 7.713 8.270 0.259 0.142 0.444 38 E N -2.133 118.148 120.200 0.136 0.000 2.102 38 E HA -0.099 4.221 4.350 -0.050 0.000 0.190 38 E C 0.917 177.401 176.600 -0.192 0.000 0.971 38 E CA 1.175 57.563 56.400 -0.021 0.000 0.821 38 E CB 1.581 31.309 29.700 0.048 0.000 0.777 38 E HN -0.568 7.796 8.360 0.212 0.123 0.460 39 Y N -0.450 119.894 120.300 0.073 0.000 2.958 39 Y HA 0.311 4.886 4.550 0.041 0.000 0.336 39 Y C -1.338 174.680 175.900 0.198 0.000 1.160 39 Y CA -2.304 55.844 58.100 0.080 0.000 1.292 39 Y CB -0.258 38.209 38.460 0.011 0.000 1.306 39 Y HN 0.026 8.408 8.280 0.348 0.107 0.547 40 P HA 0.020 4.698 4.420 0.255 -0.105 0.225 40 P C -0.535 176.887 177.300 0.202 0.000 1.156 40 P CA 1.153 64.378 63.100 0.210 0.000 0.787 40 P CB 0.336 32.104 31.700 0.114 0.000 0.802 41 D N -1.909 118.614 120.400 0.206 0.000 2.336 41 D HA 0.123 4.849 4.640 0.144 0.000 0.228 41 D C -1.181 175.270 176.300 0.253 0.000 1.120 41 D CA 0.387 54.497 54.000 0.184 0.000 0.839 41 D CB -0.147 40.737 40.800 0.140 0.000 0.932 41 D HN 0.287 8.744 8.370 0.204 0.035 0.509 42 E N 0.081 120.496 120.200 0.359 0.000 2.580 42 E HA 0.276 4.856 4.350 0.385 0.000 0.248 42 E C -1.496 175.413 176.600 0.516 0.000 1.018 42 E CA -0.591 56.079 56.400 0.450 0.000 0.775 42 E CB 0.631 30.668 29.700 0.561 0.000 1.378 42 E HN -0.677 7.823 8.360 0.392 0.095 0.401 43 I N 0.834 121.589 120.570 0.308 0.000 3.812 43 I HA 0.028 4.497 4.170 0.497 0.000 0.292 43 I C 0.920 177.082 176.117 0.076 0.000 1.206 43 I CA -0.023 61.413 61.300 0.226 0.000 1.370 43 I CB 1.197 39.203 38.000 0.011 0.000 1.328 43 I HN 0.277 8.622 8.210 0.225 0.000 0.453 44 E N -0.121 120.057 120.200 -0.037 0.000 2.331 44 E HA -0.277 3.966 4.350 -0.179 0.000 0.199 44 E C -0.346 176.019 176.600 -0.391 0.000 1.008 44 E CA 1.752 58.010 56.400 -0.237 0.000 0.843 44 E CB -0.422 29.069 29.700 -0.349 0.000 0.761 44 E HN 0.193 8.560 8.360 0.012 0.000 0.507 45 Y N -1.450 118.740 120.300 -0.184 0.000 2.595 45 Y HA 0.061 4.454 4.550 -0.262 0.000 0.336 45 Y C -0.237 175.217 175.900 -0.743 0.000 0.996 45 Y CA -0.818 57.042 58.100 -0.398 0.000 1.260 45 Y CB -0.203 38.005 38.460 -0.419 0.000 1.108 45 Y HN -0.789 7.444 8.280 0.004 0.049 0.509 46 I N 2.844 123.228 120.570 -0.309 0.000 2.668 46 I HA -0.202 3.875 4.170 -0.156 0.000 0.285 46 I C -0.721 175.182 176.117 -0.357 0.000 1.168 46 I CA 0.934 62.087 61.300 -0.245 0.000 1.424 46 I CB 0.266 38.223 38.000 -0.071 0.000 1.377 46 I HN -0.316 7.776 8.210 -0.197 0.000 0.560 47 F N 7.569 127.511 119.950 -0.013 0.000 2.421 47 F HA 0.389 5.038 4.527 -0.031 -0.141 0.337 47 F C 0.156 175.920 175.800 -0.060 0.000 1.105 47 F CA -1.836 56.123 58.000 -0.069 0.000 1.049 47 F CB 1.851 40.748 39.000 -0.172 0.000 1.139 47 F HN 0.061 8.287 8.300 -0.124 0.000 0.479 48 K N 2.693 123.184 120.400 0.151 0.000 2.579 48 K HA 0.486 4.841 4.320 0.058 0.000 0.250 48 K C -2.274 174.355 176.600 0.049 0.000 0.952 48 K CA -2.915 53.415 56.287 0.072 0.000 0.857 48 K CB 2.417 34.947 32.500 0.049 0.000 1.123 48 K HN 0.137 8.499 8.250 0.186 0.000 0.433 49 P HA 0.238 4.666 4.420 0.013 0.000 0.274 49 P C -1.387 175.910 177.300 -0.004 0.000 1.256 49 P CA -0.240 62.861 63.100 0.001 0.000 0.795 49 P CB 0.827 32.510 31.700 -0.028 0.000 1.038 50 S N -4.430 111.260 115.700 -0.015 0.000 2.558 50 S HA -0.038 4.388 4.470 -0.074 0.000 0.217 50 S C -0.732 173.803 174.600 -0.108 0.000 0.975 50 S CA 1.056 59.220 58.200 -0.060 0.000 0.912 50 S CB 0.486 63.683 63.200 -0.005 0.000 0.776 50 S HN 0.169 8.477 8.310 -0.004 0.000 0.526 51 C N -3.477 115.764 119.300 -0.099 0.000 3.080 51 C HA 0.718 5.152 4.460 -0.148 -0.063 0.307 51 C C -1.937 172.933 174.990 -0.200 0.000 1.311 51 C CA -2.882 56.057 59.018 -0.133 0.000 1.533 51 C CB 4.216 31.909 27.740 -0.080 0.000 1.970 51 C HN -0.689 7.443 8.230 -0.078 0.051 0.467 52 V N -5.281 114.459 119.914 -0.290 0.000 2.841 52 V HA 0.557 4.518 4.120 -0.266 0.000 0.310 52 V C -3.069 172.855 176.094 -0.285 0.000 1.090 52 V CA -3.638 58.445 62.300 -0.362 0.000 0.930 52 V CB 2.621 34.010 31.823 -0.723 0.000 1.014 52 V HN 1.066 9.090 8.190 -0.277 0.000 0.425 53 P HA 0.176 4.514 4.420 -0.137 0.000 0.287 53 P C -1.357 175.850 177.300 -0.155 0.000 1.281 53 P CA -0.520 62.489 63.100 -0.152 0.000 0.781 53 P CB 0.193 31.828 31.700 -0.107 0.000 0.903 54 L N 3.904 125.042 121.223 -0.141 0.000 2.409 54 L HA 0.371 4.649 4.340 -0.102 0.000 0.262 54 L C -0.608 176.195 176.870 -0.111 0.000 0.992 54 L CA -1.285 53.482 54.840 -0.123 0.000 0.817 54 L CB 4.293 46.270 42.059 -0.136 0.000 1.350 54 L HN 0.747 8.896 8.230 -0.135 0.000 0.411 55 M N 2.697 122.243 119.600 -0.090 0.000 2.135 55 M HA 0.112 4.669 4.480 -0.085 -0.128 0.345 55 M C -0.663 175.563 176.300 -0.122 0.000 1.340 55 M CA 0.569 55.818 55.300 -0.086 0.000 1.162 55 M CB -0.824 31.742 32.600 -0.056 0.000 1.570 55 M HN 0.483 8.730 8.290 -0.072 0.000 0.454 56 R N 1.680 122.080 120.500 -0.166 0.000 2.939 56 R HA 0.556 4.690 4.340 -0.343 0.000 0.254 56 R C -1.493 174.739 176.300 -0.112 0.000 1.123 56 R CA -3.124 52.808 56.100 -0.280 0.000 1.020 56 R CB 4.101 34.138 30.300 -0.437 0.000 1.206 56 R HN 0.066 8.254 8.270 -0.136 0.000 0.491 57 c N -1.447 117.151 118.600 -0.002 0.000 2.435 57 c HA 0.484 5.222 4.570 -0.015 -0.177 0.375 57 c C 0.677 174.762 174.090 -0.009 0.000 1.281 57 c CA -0.818 55.530 56.329 0.031 0.000 1.963 57 c CB -1.208 41.362 42.510 0.099 0.000 2.490 57 c HN -0.132 8.137 8.230 0.065 0.000 0.557 58 G N 3.771 112.551 108.800 -0.033 0.000 2.690 58 G HA2 0.348 4.288 3.960 -0.032 0.000 0.293 58 G HA3 0.348 4.285 3.960 -0.038 0.000 0.293 58 G C -2.305 172.563 174.900 -0.052 0.000 1.399 58 G CA -0.115 44.962 45.100 -0.039 0.000 0.890 58 G HN 0.160 8.428 8.290 -0.036 0.000 0.485 59 G N 0.596 109.365 108.800 -0.051 0.000 2.250 59 G HA2 -0.054 3.877 3.960 -0.048 0.000 0.189 59 G HA3 -0.054 4.001 3.960 -0.082 -0.145 0.189 59 G C -1.384 173.479 174.900 -0.062 0.000 1.298 59 G CA -0.137 44.926 45.100 -0.062 0.000 1.246 59 G HN -0.091 8.175 8.290 -0.040 0.000 0.513 60 C N -2.350 116.902 119.300 -0.081 0.000 3.323 60 C HA 0.543 4.976 4.460 -0.045 0.000 0.324 60 C C -1.110 173.840 174.990 -0.065 0.000 1.428 60 C CA -2.442 56.543 59.018 -0.054 0.000 1.368 60 C CB 1.817 29.543 27.740 -0.022 0.000 1.731 60 C HN -0.119 8.047 8.230 -0.106 0.000 0.455 61 c N -0.074 118.521 118.600 -0.008 0.000 2.484 61 c HA 0.375 4.961 4.570 0.027 0.000 0.409 61 c C 0.842 175.011 174.090 0.132 0.000 1.434 61 c CA -0.740 55.618 56.329 0.049 0.000 1.913 61 c CB 1.990 44.525 42.510 0.041 0.000 2.028 61 c HN 0.380 8.612 8.230 0.003 0.000 0.516 62 N N 0.216 119.037 118.700 0.203 0.000 2.216 62 N HA -0.155 4.752 4.740 0.278 0.000 0.183 62 N C -0.548 175.051 175.510 0.148 0.000 1.017 62 N CA 2.006 55.187 53.050 0.219 0.000 0.861 62 N CB 0.354 38.973 38.487 0.220 0.000 0.986 62 N HN 0.258 8.772 8.380 0.224 0.000 0.428 63 D N -3.381 117.084 120.400 0.108 0.000 2.493 63 D HA 0.217 4.906 4.640 0.081 0.000 0.239 63 D C 0.158 176.494 176.300 0.060 0.000 1.049 63 D CA -1.153 52.894 54.000 0.078 0.000 1.008 63 D CB 1.562 42.401 40.800 0.066 0.000 1.398 63 D HN -0.689 7.745 8.370 0.108 0.000 0.513 64 E N 1.009 121.238 120.200 0.048 0.000 2.152 64 E HA -0.134 4.238 4.350 0.036 0.000 0.192 64 E C 0.947 177.565 176.600 0.030 0.000 0.983 64 E CA 2.003 58.425 56.400 0.037 0.000 0.818 64 E CB 0.184 29.903 29.700 0.033 0.000 0.758 64 E HN 0.494 8.884 8.360 0.048 0.000 0.467 65 G N -3.170 105.649 108.800 0.032 0.000 3.026 65 G HA2 -0.026 3.947 3.960 0.022 0.000 0.208 65 G HA3 -0.026 3.949 3.960 0.026 0.000 0.208 65 G C -1.425 173.491 174.900 0.026 0.000 1.169 65 G CA -0.197 44.918 45.100 0.026 0.000 0.788 65 G HN -0.506 7.967 8.290 0.036 -0.161 0.533 66 L N -1.861 119.380 121.223 0.031 0.000 2.397 66 L HA 0.659 5.167 4.340 0.026 -0.151 0.266 66 L C -0.740 176.140 176.870 0.015 0.000 1.040 66 L CA -1.306 53.552 54.840 0.029 0.000 0.800 66 L CB 2.996 45.083 42.059 0.046 0.000 1.324 66 L HN -0.873 7.291 8.230 0.035 0.086 0.469 67 E N -3.394 116.809 120.200 0.005 0.000 2.307 67 E HA 0.217 4.563 4.350 -0.006 0.000 0.280 67 E C -1.745 174.840 176.600 -0.025 0.000 0.900 67 E CA -1.836 54.560 56.400 -0.008 0.000 0.790 67 E CB 2.440 32.136 29.700 -0.006 0.000 1.261 67 E HN -0.090 8.274 8.360 0.008 0.000 0.405 68 c N 6.716 125.293 118.600 -0.038 0.000 2.595 68 c HA 0.017 4.533 4.570 -0.089 0.000 0.374 68 c C -0.157 173.907 174.090 -0.044 0.000 1.250 68 c CA 0.065 56.355 56.329 -0.065 0.000 1.595 68 c CB -2.648 39.814 42.510 -0.080 0.000 2.257 68 c HN 0.610 8.821 8.230 -0.031 0.000 0.568 69 V N 6.465 126.346 119.914 -0.055 0.000 3.001 69 V HA 0.603 4.695 4.120 -0.046 0.000 0.314 69 V C -2.808 173.222 176.094 -0.108 0.000 1.099 69 V CA -4.208 58.053 62.300 -0.066 0.000 0.989 69 V CB 1.610 33.395 31.823 -0.063 0.000 1.040 69 V HN -0.005 8.147 8.190 -0.063 0.000 0.434 70 P HA 0.519 4.977 4.420 -0.175 -0.144 0.286 70 P C -0.904 176.280 177.300 -0.192 0.000 1.261 70 P CA -1.186 61.749 63.100 -0.274 0.000 0.821 70 P CB 1.427 32.685 31.700 -0.736 0.000 1.013 71 T N -3.257 111.217 114.554 -0.132 0.000 3.023 71 T HA 0.019 4.318 4.350 -0.086 0.000 0.249 71 T C 0.178 174.829 174.700 -0.081 0.000 1.050 71 T CA -0.074 61.973 62.100 -0.088 0.000 1.088 71 T CB 1.240 70.076 68.868 -0.053 0.000 0.946 71 T HN 0.171 8.224 8.240 -0.120 0.115 0.480 72 E N 1.003 121.151 120.200 -0.086 0.000 2.292 72 E HA 0.268 4.585 4.350 -0.056 0.000 0.272 72 E C -2.200 174.366 176.600 -0.057 0.000 0.881 72 E CA -1.033 55.331 56.400 -0.060 0.000 0.754 72 E CB 3.061 32.739 29.700 -0.037 0.000 1.201 72 E HN -0.741 7.560 8.360 -0.098 0.000 0.425 73 E N 2.268 122.445 120.200 -0.038 0.000 2.396 73 E HA 0.786 5.279 4.350 0.026 -0.128 0.251 73 E C -1.266 175.343 176.600 0.014 0.000 0.949 73 E CA -1.434 54.965 56.400 -0.001 0.000 0.834 73 E CB 3.628 33.324 29.700 -0.007 0.000 1.309 73 E HN 0.242 8.580 8.360 -0.037 0.000 0.405 74 S N -2.669 113.051 115.700 0.035 0.000 2.611 74 S HA 0.168 4.647 4.470 0.015 0.000 0.270 74 S C -2.533 172.089 174.600 0.037 0.000 1.131 74 S CA -0.483 57.732 58.200 0.026 0.000 0.826 74 S CB 1.481 64.694 63.200 0.021 0.000 1.095 74 S HN -0.046 8.299 8.310 0.059 0.000 0.461 75 N N 2.310 121.027 118.700 0.029 0.000 2.384 75 N HA 0.936 5.916 4.740 0.054 -0.208 0.301 75 N C -1.091 174.448 175.510 0.048 0.000 1.133 75 N CA -0.836 52.237 53.050 0.038 0.000 0.853 75 N CB 2.404 40.900 38.487 0.015 0.000 1.241 75 N HN 0.104 8.496 8.380 0.019 0.000 0.502 76 I N 0.799 121.419 120.570 0.083 0.000 2.586 76 I HA 0.317 4.521 4.170 0.057 0.000 0.288 76 I C -2.046 174.154 176.117 0.138 0.000 1.147 76 I CA -1.010 60.343 61.300 0.089 0.000 1.047 76 I CB 3.582 41.628 38.000 0.077 0.000 1.244 76 I HN 0.754 9.029 8.210 0.109 0.000 0.429 77 T N 10.031 124.639 114.554 0.090 0.000 2.904 77 T HA 0.191 4.773 4.350 0.112 -0.165 0.290 77 T C -0.934 173.832 174.700 0.109 0.000 1.018 77 T CA 0.063 62.219 62.100 0.093 0.000 1.075 77 T CB 0.858 69.749 68.868 0.039 0.000 0.986 77 T HN 0.202 8.477 8.240 0.058 0.000 0.523 78 M N 1.060 120.738 119.600 0.130 0.000 2.569 78 M HA 0.233 4.745 4.480 0.053 0.000 0.279 78 M C -1.920 174.419 176.300 0.064 0.000 1.253 78 M CA -0.841 54.515 55.300 0.093 0.000 0.867 78 M CB 5.081 37.742 32.600 0.102 0.000 1.727 78 M HN 0.296 8.665 8.290 0.132 0.000 0.467 79 Q N 0.793 120.612 119.800 0.032 0.000 2.303 79 Q HA 0.379 4.878 4.340 0.023 -0.146 0.257 79 Q C -0.627 175.387 176.000 0.023 0.000 0.941 79 Q CA -0.420 55.397 55.803 0.024 0.000 0.931 79 Q CB 1.107 29.855 28.738 0.017 0.000 1.215 79 Q HN 0.211 8.493 8.270 0.021 0.000 0.437 80 I N 3.334 123.922 120.570 0.031 0.000 2.608 80 I HA 0.262 4.456 4.170 0.039 0.000 0.295 80 I C -1.799 174.370 176.117 0.087 0.000 1.049 80 I CA -2.707 58.622 61.300 0.049 0.000 1.063 80 I CB 3.470 41.487 38.000 0.029 0.000 1.248 80 I HN 0.701 8.928 8.210 0.027 0.000 0.424 81 M N 5.814 125.473 119.600 0.099 0.000 2.094 81 M HA 0.187 4.841 4.480 0.091 -0.119 0.348 81 M C -1.696 174.679 176.300 0.125 0.000 1.267 81 M CA -0.469 54.888 55.300 0.095 0.000 1.125 81 M CB 1.346 33.982 32.600 0.059 0.000 1.527 81 M HN 0.303 8.647 8.290 0.089 0.000 0.447 82 R N 7.574 128.152 120.500 0.130 0.000 2.221 82 R HA 0.455 5.006 4.340 0.054 -0.179 0.327 82 R C -1.252 175.086 176.300 0.064 0.000 1.033 82 R CA -0.471 55.687 56.100 0.096 0.000 0.887 82 R CB 1.504 31.870 30.300 0.111 0.000 1.057 82 R HN 0.883 9.136 8.270 0.129 0.094 0.455 83 I N 6.722 127.299 120.570 0.012 0.000 2.465 83 I HA 0.476 4.812 4.170 0.027 -0.150 0.291 83 I C -1.682 174.432 176.117 -0.006 0.000 1.014 83 I CA -0.964 60.342 61.300 0.010 0.000 1.093 83 I CB 3.057 41.053 38.000 -0.006 0.000 1.267 83 I HN 0.762 8.944 8.210 -0.047 0.000 0.431 84 K N 5.381 125.787 120.400 0.009 0.000 2.221 84 K HA 0.715 4.965 4.320 -0.117 0.000 0.258 84 K C -2.307 174.269 176.600 -0.040 0.000 0.944 84 K CA -3.694 52.565 56.287 -0.047 0.000 0.823 84 K CB 2.412 34.901 32.500 -0.017 0.000 1.113 84 K HN -0.279 7.987 8.250 0.028 0.000 0.431 85 P HA -0.047 4.363 4.420 -0.017 0.000 0.265 85 P C -1.060 176.261 177.300 0.035 0.000 1.193 85 P CA 0.882 63.948 63.100 -0.057 0.000 0.765 85 P CB 0.226 31.833 31.700 -0.154 0.000 0.823 86 H N -2.453 116.595 119.070 -0.037 0.000 3.631 86 H HA -0.283 4.258 4.556 -0.025 0.000 0.202 86 H C -0.704 174.611 175.328 -0.023 0.000 1.029 86 H CA 1.334 57.365 56.048 -0.029 0.000 1.208 86 H CB -0.753 28.991 29.762 -0.029 0.000 1.124 86 H HN 0.400 8.795 8.280 0.191 0.000 0.329 87 Q N -1.001 118.850 119.800 0.085 0.000 3.083 87 Q HA 0.244 4.607 4.340 0.040 0.000 0.205 87 Q C -0.957 175.053 176.000 0.017 0.000 1.165 87 Q CA -0.086 55.744 55.803 0.045 0.000 0.365 87 Q CB 2.088 30.856 28.738 0.050 0.000 5.649 87 Q HN -0.338 7.896 8.270 0.074 0.080 0.298 88 G N -1.682 107.121 108.800 0.005 0.000 3.310 88 G HA2 0.325 4.265 3.960 -0.033 0.000 0.174 88 G HA3 0.325 4.241 3.960 -0.074 0.000 0.174 88 G C -2.580 172.292 174.900 -0.047 0.000 1.097 88 G CA -0.268 44.808 45.100 -0.039 0.000 0.795 88 G HN -0.042 8.263 8.290 0.025 0.000 0.670 89 Q N -2.627 117.097 119.800 -0.127 0.000 2.534 89 Q HA 0.728 5.254 4.340 -0.007 -0.190 0.290 89 Q C -1.375 174.499 176.000 -0.210 0.000 0.991 89 Q CA -1.114 54.635 55.803 -0.090 0.000 0.783 89 Q CB 3.424 32.127 28.738 -0.058 0.000 1.470 89 Q HN 0.047 8.183 8.270 -0.224 0.000 0.406 90 H N -0.851 118.236 119.070 0.029 0.000 3.112 90 H HA 0.134 4.701 4.556 0.018 0.000 0.347 90 H C -1.949 173.393 175.328 0.023 0.000 1.188 90 H CA -0.612 55.449 56.048 0.022 0.000 1.240 90 H CB 3.978 33.750 29.762 0.018 0.000 1.920 90 H HN 0.517 8.853 8.280 0.093 0.000 0.535 91 I N 2.278 122.959 120.570 0.186 0.000 2.441 91 I HA 0.433 4.835 4.170 0.090 -0.179 0.287 91 I C 0.438 176.590 176.117 0.059 0.000 1.049 91 I CA -0.738 60.620 61.300 0.098 0.000 1.381 91 I CB -0.554 37.488 38.000 0.071 0.000 1.409 91 I HN 0.212 8.564 8.210 0.237 0.000 0.523 92 G N 6.223 115.047 108.800 0.041 0.000 2.574 92 G HA2 0.450 4.400 3.960 -0.017 0.000 0.299 92 G HA3 0.450 4.406 3.960 -0.007 0.000 0.299 92 G C -2.452 172.437 174.900 -0.017 0.000 1.298 92 G CA -1.106 43.993 45.100 -0.001 0.000 0.952 92 G HN 0.730 8.946 8.290 0.055 0.107 0.477 93 E N 1.714 121.890 120.200 -0.039 0.000 2.174 93 E HA 0.598 5.129 4.350 -0.013 -0.189 0.282 93 E C -0.898 175.653 176.600 -0.082 0.000 0.992 93 E CA -0.806 55.572 56.400 -0.037 0.000 0.803 93 E CB 1.165 30.849 29.700 -0.028 0.000 1.090 93 E HN 0.217 8.549 8.360 -0.047 0.000 0.396 94 M N 5.612 125.169 119.600 -0.072 0.000 2.259 94 M HA 0.382 4.711 4.480 -0.251 0.000 0.304 94 M C -1.333 174.868 176.300 -0.165 0.000 1.019 94 M CA -1.564 53.613 55.300 -0.205 0.000 0.922 94 M CB 2.962 35.364 32.600 -0.329 0.000 1.600 94 M HN 0.495 8.787 8.290 0.003 0.000 0.433 95 S N 2.708 118.254 115.700 -0.257 0.000 2.585 95 S HA 0.347 5.011 4.470 0.020 -0.182 0.277 95 S C -0.789 173.542 174.600 -0.449 0.000 1.241 95 S CA -0.716 57.383 58.200 -0.168 0.000 1.041 95 S CB 1.345 64.493 63.200 -0.087 0.000 0.987 95 S HN -0.006 8.176 8.310 -0.214 0.000 0.512 96 F N 0.751 120.714 119.950 0.022 0.000 2.588 96 F HA 0.171 4.690 4.527 -0.014 0.000 0.310 96 F C -1.441 174.348 175.800 -0.018 0.000 1.082 96 F CA -0.990 57.009 58.000 -0.001 0.000 0.929 96 F CB 4.388 43.386 39.000 -0.003 0.000 1.254 96 F HN 0.360 8.684 8.300 0.224 0.110 0.455 97 L N 1.868 123.176 121.223 0.141 0.000 2.292 97 L HA 0.731 5.330 4.340 0.077 -0.213 0.284 97 L C -1.253 175.676 176.870 0.098 0.000 1.065 97 L CA -0.925 53.969 54.840 0.091 0.000 0.806 97 L CB 1.632 43.725 42.059 0.056 0.000 1.175 97 L HN 0.333 8.642 8.230 0.133 0.000 0.431 98 Q N 4.182 124.038 119.800 0.094 0.000 2.572 98 Q HA 0.328 4.649 4.340 -0.032 0.000 0.284 98 Q C -1.323 174.806 176.000 0.215 0.000 1.091 98 Q CA -1.525 54.313 55.803 0.060 0.000 0.840 98 Q CB 3.785 32.529 28.738 0.010 0.000 1.433 98 Q HN 0.968 9.181 8.270 0.089 0.110 0.471 99 H N 0.362 119.413 119.070 -0.031 0.000 2.504 99 H HA 0.230 4.867 4.556 -0.038 -0.103 0.322 99 H C -0.555 174.739 175.328 -0.056 0.000 1.055 99 H CA -0.957 55.065 56.048 -0.044 0.000 1.231 99 H CB 1.375 31.104 29.762 -0.054 0.000 1.417 99 H HN -0.063 8.217 8.280 -0.001 0.000 0.472 100 N N 4.472 123.205 118.700 0.056 0.000 2.258 100 N HA -0.005 4.733 4.740 -0.004 0.000 0.183 100 N C -0.279 175.207 175.510 -0.040 0.000 1.029 100 N CA 1.597 54.646 53.050 -0.001 0.000 0.857 100 N CB 1.507 39.989 38.487 -0.008 0.000 1.008 100 N HN 0.721 9.021 8.380 0.043 0.106 0.433 101 K N -1.241 119.130 120.400 -0.048 0.000 2.267 101 K HA 0.309 4.565 4.320 -0.107 0.000 0.246 101 K C -1.667 174.883 176.600 -0.083 0.000 0.954 101 K CA -1.840 54.403 56.287 -0.075 0.000 0.824 101 K CB 3.184 35.654 32.500 -0.050 0.000 1.167 101 K HN -0.516 7.709 8.250 -0.042 0.000 0.431 102 c N 0.178 118.720 118.600 -0.098 0.000 2.626 102 c HA 0.526 5.045 4.570 -0.084 0.000 0.310 102 c C -0.662 173.394 174.090 -0.056 0.000 1.191 102 c CA -1.323 54.955 56.329 -0.086 0.000 1.517 102 c CB 3.265 45.713 42.510 -0.103 0.000 2.102 102 c HN 0.584 8.745 8.230 -0.115 0.000 0.479 103 E N 0.495 120.654 120.200 -0.068 0.000 2.423 103 E HA 0.310 4.635 4.350 -0.042 0.000 0.280 103 E C -1.955 174.610 176.600 -0.058 0.000 1.030 103 E CA -1.024 55.352 56.400 -0.041 0.000 0.812 103 E CB 5.478 35.183 29.700 0.007 0.000 1.313 103 E HN 0.263 8.576 8.360 -0.079 0.000 0.456 104 c N 0.508 119.096 118.600 -0.020 0.000 2.319 104 c HA 0.545 5.277 4.570 -0.035 -0.183 0.335 104 c C -0.150 173.954 174.090 0.024 0.000 1.274 104 c CA -0.590 55.737 56.329 -0.004 0.000 1.806 104 c CB 0.013 42.548 42.510 0.041 0.000 2.329 104 c HN 0.589 8.839 8.230 0.033 0.000 0.524 105 R N 3.624 124.130 120.500 0.010 0.000 2.837 105 R HA 0.545 4.899 4.340 0.023 0.000 0.271 105 R C -2.941 173.368 176.300 0.015 0.000 0.993 105 R CA -3.560 52.548 56.100 0.014 0.000 0.931 105 R CB 1.714 32.014 30.300 0.001 0.000 1.206 105 R HN -0.045 8.224 8.270 -0.001 0.000 0.474 106 P HA 0.091 4.684 4.420 0.021 -0.160 0.271 106 P C -0.541 176.765 177.300 0.010 0.000 1.216 106 P CA -0.657 62.452 63.100 0.016 0.000 0.776 106 P CB 0.505 32.215 31.700 0.017 0.000 0.881 107 K N 3.909 124.316 120.400 0.011 0.000 2.436 107 K HA -0.198 4.369 4.320 0.005 -0.244 0.282 107 K C 0.674 177.277 176.600 0.006 0.000 1.044 107 K CA 0.708 56.999 56.287 0.007 0.000 1.028 107 K CB 0.250 32.755 32.500 0.009 0.000 0.919 107 K HN 0.271 8.529 8.250 0.014 0.000 0.474 108 K N 4.570 124.972 120.400 0.003 0.000 2.118 108 K HA 0.125 4.446 4.320 0.003 0.000 0.264 108 K C -0.762 175.839 176.600 0.002 0.000 1.000 108 K CA 0.058 56.346 56.287 0.002 0.000 0.929 108 K CB 0.892 33.392 32.500 -0.001 0.000 1.021 108 K HN 0.052 8.458 8.250 0.001 -0.155 0.463 109 D N 0.000 120.401 120.400 0.002 0.000 6.856 109 D HA 0.000 4.641 4.640 0.002 0.000 0.175 109 D CA 0.000 54.002 54.000 0.002 0.000 0.868 109 D CB 0.000 40.802 40.800 0.004 0.000 0.688 109 D HN 0.000 8.371 8.370 0.002 0.000 0.683