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 2v37_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIVVSPILIP ENQRQPFPRD VGKVVDSDRP ERSKFRLTGK GVDQEPKGIF DATA SEQUENCE RINENTGSVS VTRTLDREVI AVYQLFVETT DVNGKTLEGP VPLEVIVIDQ DATA SEQUENCE NDNRP 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 S HA 0.000 4.515 4.470 0.075 0.000 0.327 1 S C 0.000 174.651 174.600 0.086 0.000 1.055 1 S CA 0.000 58.241 58.200 0.068 0.000 1.107 1 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2 I N 3.195 123.828 120.570 0.105 0.000 2.587 2 I HA -0.078 4.320 4.170 0.103 -0.166 0.284 2 I C -0.060 176.065 176.117 0.014 0.000 1.134 2 I CA 1.142 62.493 61.300 0.086 0.000 1.410 2 I CB 0.045 38.113 38.000 0.113 0.000 1.392 2 I HN 0.362 8.591 8.210 0.109 0.046 0.545 3 V N 9.902 129.802 119.914 -0.023 0.000 2.427 3 V HA 0.476 4.580 4.120 -0.026 0.000 0.286 3 V C -2.524 173.524 176.094 -0.076 0.000 1.034 3 V CA -2.160 60.117 62.300 -0.038 0.000 0.893 3 V CB 1.891 33.697 31.823 -0.029 0.000 0.982 3 V HN 1.020 9.073 8.190 -0.037 0.114 0.452 4 V N 7.593 127.464 119.914 -0.071 0.000 3.206 4 V HA 0.375 4.431 4.120 -0.107 0.000 0.305 4 V C -1.879 174.168 176.094 -0.078 0.000 1.257 4 V CA -1.474 60.771 62.300 -0.092 0.000 1.057 4 V CB 2.980 34.739 31.823 -0.106 0.000 1.075 4 V HN -0.000 8.157 8.190 -0.054 0.000 0.443 5 S N 1.850 117.499 115.700 -0.085 0.000 2.537 5 S HA 0.348 4.778 4.470 -0.068 0.000 0.270 5 S C -2.415 172.133 174.600 -0.087 0.000 1.142 5 S CA -2.368 55.788 58.200 -0.074 0.000 0.870 5 S CB 0.595 63.760 63.200 -0.059 0.000 1.112 5 S HN -0.217 8.033 8.310 -0.099 0.000 0.466 6 P HA -0.092 4.423 4.420 -0.113 -0.163 0.261 6 P C -0.834 176.413 177.300 -0.088 0.000 1.173 6 P CA 0.086 63.131 63.100 -0.091 0.000 0.760 6 P CB 0.226 31.883 31.700 -0.072 0.000 0.783 7 I N 4.657 125.160 120.570 -0.112 0.000 2.315 7 I HA 0.000 4.125 4.170 -0.075 0.000 0.291 7 I C -1.425 174.644 176.117 -0.078 0.000 1.006 7 I CA -0.509 60.730 61.300 -0.101 0.000 1.265 7 I CB 1.200 39.112 38.000 -0.146 0.000 1.387 7 I HN 0.949 8.966 8.210 -0.139 0.109 0.475 8 L N 8.048 129.246 121.223 -0.041 0.000 2.277 8 L HA 0.413 4.922 4.340 -0.012 -0.176 0.284 8 L C -0.396 176.481 176.870 0.012 0.000 1.028 8 L CA -0.560 54.272 54.840 -0.013 0.000 0.835 8 L CB 0.554 42.608 42.059 -0.009 0.000 1.215 8 L HN 0.362 8.570 8.230 -0.036 0.000 0.425 9 I N 3.749 124.340 120.570 0.035 0.000 2.493 9 I HA 0.493 4.701 4.170 0.063 0.000 0.298 9 I C -2.256 173.913 176.117 0.087 0.000 0.998 9 I CA -3.389 57.954 61.300 0.071 0.000 1.137 9 I CB 3.254 41.318 38.000 0.107 0.000 1.310 9 I HN 1.058 9.289 8.210 0.036 0.000 0.445 10 P HA 0.328 4.915 4.420 0.070 -0.125 0.281 10 P C 0.154 177.512 177.300 0.097 0.000 1.252 10 P CA -1.106 62.043 63.100 0.081 0.000 0.778 10 P CB 0.043 31.786 31.700 0.072 0.000 0.895 11 E N 4.853 125.107 120.200 0.091 0.000 2.766 11 E HA -0.327 4.084 4.350 0.102 0.000 0.261 11 E C 0.714 177.364 176.600 0.084 0.000 1.427 11 E CA 0.314 56.770 56.400 0.093 0.000 1.085 11 E CB 0.096 29.848 29.700 0.087 0.000 1.074 11 E HN 0.254 8.662 8.360 0.081 0.000 0.651 12 N N -5.160 113.585 118.700 0.075 0.000 2.853 12 N HA -0.558 4.223 4.740 0.068 0.000 0.239 12 N C -0.633 174.943 175.510 0.110 0.000 0.967 12 N CA 2.140 55.236 53.050 0.076 0.000 0.973 12 N CB -1.620 36.902 38.487 0.059 0.000 1.104 12 N HN 0.732 9.044 8.380 0.069 0.109 0.602 13 Q N -2.747 117.142 119.800 0.148 0.000 2.286 13 Q HA -0.216 4.215 4.340 0.152 0.000 0.290 13 Q C -0.144 176.072 176.000 0.361 0.000 1.049 13 Q CA 0.932 56.876 55.803 0.235 0.000 0.923 13 Q CB 0.023 28.970 28.738 0.348 0.000 1.183 13 Q HN -0.685 7.523 8.270 0.128 0.138 0.383 14 R N 4.686 125.310 120.500 0.207 0.000 2.843 14 R HA 0.084 4.620 4.340 0.326 0.000 0.232 14 R C -0.726 175.475 176.300 -0.164 0.000 1.305 14 R CA -1.347 54.858 56.100 0.175 0.000 1.096 14 R CB 0.641 30.971 30.300 0.051 0.000 1.455 14 R HN 0.256 8.577 8.270 0.085 0.000 0.520 15 Q N -0.891 118.836 119.800 -0.121 0.000 2.726 15 Q HA 0.023 4.059 4.340 -0.640 -0.080 0.242 15 Q C -1.326 174.424 176.000 -0.417 0.000 1.130 15 Q CA -0.392 55.206 55.803 -0.342 0.000 1.031 15 Q CB -0.724 27.969 28.738 -0.076 0.000 1.326 15 Q HN 0.107 8.406 8.270 0.049 0.000 0.572 16 P HA 0.099 4.417 4.420 -0.170 0.000 0.282 16 P C -2.074 174.977 177.300 -0.415 0.000 1.274 16 P CA 0.110 63.041 63.100 -0.282 0.000 0.770 16 P CB 0.386 31.992 31.700 -0.155 0.000 0.867 17 F N 2.654 122.586 119.950 -0.029 0.000 2.572 17 F HA 0.293 4.801 4.527 -0.032 0.000 0.342 17 F C -1.269 174.510 175.800 -0.036 0.000 1.064 17 F CA -2.911 55.066 58.000 -0.038 0.000 1.008 17 F CB 0.341 39.305 39.000 -0.060 0.000 1.303 17 F HN -0.121 8.195 8.300 0.026 0.000 0.492 18 P HA 0.465 5.190 4.420 0.265 -0.146 0.273 18 P C -1.875 175.605 177.300 0.301 0.000 1.250 18 P CA -0.700 62.545 63.100 0.242 0.000 0.793 18 P CB 1.158 32.907 31.700 0.081 0.000 1.011 19 R N -2.198 118.502 120.500 0.333 0.000 2.626 19 R HA 0.213 4.646 4.340 0.155 0.000 0.274 19 R C -2.116 174.283 176.300 0.165 0.000 1.031 19 R CA -1.060 55.190 56.100 0.250 0.000 0.898 19 R CB 4.761 35.278 30.300 0.362 0.000 1.222 19 R HN 0.603 8.922 8.270 0.254 0.103 0.455 20 D N 3.749 124.213 120.400 0.107 0.000 2.424 20 D HA -0.043 4.775 4.640 0.072 -0.136 0.244 20 D C 0.304 176.654 176.300 0.082 0.000 1.134 20 D CA 1.371 55.417 54.000 0.076 0.000 0.881 20 D CB 0.567 41.395 40.800 0.047 0.000 1.191 20 D HN 0.166 8.591 8.370 0.091 0.000 0.445 21 V N 1.141 121.097 119.914 0.070 0.000 3.330 21 V HA 0.623 4.780 4.120 0.062 0.000 0.309 21 V C -1.207 174.892 176.094 0.009 0.000 1.481 21 V CA -1.593 60.741 62.300 0.057 0.000 1.068 21 V CB 1.020 32.894 31.823 0.086 0.000 0.935 21 V HN 1.172 9.268 8.190 0.061 0.130 0.453 22 G N -0.740 108.057 108.800 -0.006 0.000 2.321 22 G HA2 0.049 3.975 3.960 -0.056 0.000 0.296 22 G HA3 0.049 3.990 3.960 -0.030 0.000 0.296 22 G C -3.400 171.469 174.900 -0.051 0.000 1.287 22 G CA 0.422 45.499 45.100 -0.037 0.000 0.846 22 G HN -0.439 8.115 8.290 0.008 -0.259 0.508 23 K N -0.296 120.057 120.400 -0.078 0.000 2.581 23 K HA 0.430 4.876 4.320 -0.107 -0.190 0.249 23 K C -1.401 175.098 176.600 -0.169 0.000 0.966 23 K CA -0.526 55.696 56.287 -0.109 0.000 0.811 23 K CB 3.369 35.819 32.500 -0.082 0.000 1.223 23 K HN -0.004 8.198 8.250 -0.080 0.000 0.438 24 V N 6.790 126.550 119.914 -0.258 0.000 2.498 24 V HA 0.098 4.182 4.120 -0.263 -0.122 0.279 24 V C -1.276 174.493 176.094 -0.542 0.000 1.048 24 V CA -0.897 61.179 62.300 -0.372 0.000 0.967 24 V CB 0.717 32.273 31.823 -0.445 0.000 0.988 24 V HN 1.134 9.046 8.190 -0.255 0.125 0.473 25 V N 5.858 125.543 119.914 -0.381 0.000 2.876 25 V HA 0.289 4.186 4.120 -0.371 0.000 0.312 25 V C -2.001 174.034 176.094 -0.099 0.000 1.085 25 V CA -2.342 59.798 62.300 -0.267 0.000 0.945 25 V CB 4.278 36.038 31.823 -0.106 0.000 1.017 25 V HN 0.002 8.035 8.190 -0.261 0.000 0.428 26 D N 3.613 124.102 120.400 0.149 0.000 2.192 26 D HA 0.385 5.237 4.640 0.147 -0.124 0.246 26 D C 0.379 176.753 176.300 0.124 0.000 1.042 26 D CA -1.931 52.201 54.000 0.221 0.000 0.847 26 D CB 1.737 42.778 40.800 0.401 0.000 1.186 26 D HN 0.180 8.698 8.370 0.247 0.000 0.461 27 S N 5.725 121.473 115.700 0.080 0.000 2.428 27 S HA -0.232 4.264 4.470 0.042 0.000 0.230 27 S C 0.669 175.300 174.600 0.051 0.000 1.014 27 S CA 1.513 59.744 58.200 0.051 0.000 0.957 27 S CB 0.722 63.943 63.200 0.035 0.000 0.784 27 S HN 0.689 8.959 8.310 0.078 0.087 0.499 28 D N -4.013 116.422 120.400 0.059 0.000 2.368 28 D HA 0.221 4.883 4.640 0.036 0.000 0.305 28 D C -0.690 175.633 176.300 0.037 0.000 1.143 28 D CA -0.216 53.809 54.000 0.041 0.000 0.847 28 D CB 0.645 41.463 40.800 0.030 0.000 1.357 28 D HN 0.061 9.001 8.370 0.073 -0.525 0.526 29 R N 2.304 122.834 120.500 0.050 0.000 2.698 29 R HA -0.084 4.257 4.340 0.003 0.000 0.266 29 R C -0.795 175.500 176.300 -0.008 0.000 1.026 29 R CA -1.023 55.084 56.100 0.011 0.000 1.102 29 R CB -1.521 28.774 30.300 -0.009 0.000 0.978 29 R HN 0.124 9.002 8.270 0.078 -0.562 0.436 30 P HA -0.141 4.269 4.420 -0.016 0.000 0.261 30 P C 0.824 178.105 177.300 -0.030 0.000 1.158 30 P CA 0.567 63.649 63.100 -0.030 0.000 0.758 30 P CB 0.288 31.960 31.700 -0.046 0.000 0.763 31 E N 2.101 122.295 120.200 -0.010 0.000 2.331 31 E HA -0.436 3.923 4.350 0.016 0.000 0.199 31 E C 1.024 177.614 176.600 -0.016 0.000 1.008 31 E CA 3.193 59.593 56.400 0.000 0.000 0.843 31 E CB -0.490 29.215 29.700 0.008 0.000 0.761 31 E HN 0.638 8.995 8.360 -0.005 0.000 0.507 32 R N -4.850 115.630 120.500 -0.033 0.000 2.240 32 R HA -0.027 4.296 4.340 -0.028 0.000 0.203 32 R C -0.080 176.171 176.300 -0.082 0.000 1.011 32 R CA 0.554 56.629 56.100 -0.042 0.000 1.007 32 R CB -0.180 30.098 30.300 -0.037 0.000 0.911 32 R HN 0.209 8.399 8.270 -0.032 0.061 0.468 33 S N 1.996 117.619 115.700 -0.127 0.000 2.549 33 S HA 0.000 4.519 4.470 -0.197 -0.167 0.286 33 S C -0.148 174.254 174.600 -0.330 0.000 1.314 33 S CA 1.592 59.646 58.200 -0.243 0.000 1.062 33 S CB 0.245 63.251 63.200 -0.323 0.000 0.865 33 S HN -0.081 7.978 8.310 -0.103 0.189 0.498 34 K N 2.594 122.803 120.400 -0.319 0.000 2.259 34 K HA 0.693 5.040 4.320 -0.176 -0.133 0.249 34 K C -0.534 175.853 176.600 -0.355 0.000 0.942 34 K CA -1.423 54.720 56.287 -0.240 0.000 0.816 34 K CB 3.379 35.835 32.500 -0.074 0.000 1.155 34 K HN 0.793 8.773 8.250 -0.266 0.110 0.428 35 F N 1.856 121.816 119.950 0.017 0.000 2.385 35 F HA 0.638 5.362 4.527 0.021 -0.184 0.336 35 F C 0.605 176.420 175.800 0.026 0.000 1.100 35 F CA -0.075 57.937 58.000 0.021 0.000 1.116 35 F CB 1.570 40.581 39.000 0.019 0.000 1.166 35 F HN 1.202 9.491 8.300 0.223 0.144 0.511 36 R N 0.121 120.746 120.500 0.208 0.000 2.598 36 R HA 0.331 4.743 4.340 0.119 0.000 0.279 36 R C -1.586 174.811 176.300 0.162 0.000 0.984 36 R CA -1.820 54.366 56.100 0.144 0.000 0.999 36 R CB 1.931 32.291 30.300 0.100 0.000 1.114 36 R HN 0.996 9.284 8.270 0.225 0.117 0.493 37 L N 2.777 124.077 121.223 0.129 0.000 2.381 37 L HA 0.761 5.326 4.340 0.129 -0.147 0.268 37 L C -1.093 175.855 176.870 0.131 0.000 0.997 37 L CA -1.292 53.622 54.840 0.123 0.000 0.818 37 L CB 3.777 45.897 42.059 0.101 0.000 1.310 37 L HN 0.158 8.455 8.230 0.112 0.000 0.416 38 T N 0.971 115.624 114.554 0.166 0.000 2.762 38 T HA 0.308 4.741 4.350 0.139 0.000 0.301 38 T C -1.511 173.348 174.700 0.264 0.000 1.299 38 T CA -1.970 60.238 62.100 0.180 0.000 1.005 38 T CB 3.079 72.042 68.868 0.159 0.000 1.377 38 T HN 0.843 9.192 8.240 0.182 0.000 0.504 39 G N -1.768 107.184 108.800 0.253 0.000 2.440 39 G HA2 -0.288 4.051 3.960 0.427 0.000 0.684 39 G HA3 -0.288 4.074 3.960 0.363 -0.185 0.684 39 G C -1.763 173.282 174.900 0.242 0.000 1.309 39 G CA -0.506 44.798 45.100 0.339 0.000 0.931 39 G HN -0.162 8.234 8.290 0.175 0.000 0.612 40 K N 2.798 123.345 120.400 0.244 0.000 2.395 40 K HA -0.486 4.116 4.320 0.186 -0.170 0.283 40 K C -0.107 176.710 176.600 0.361 0.000 1.068 40 K CA 1.455 57.882 56.287 0.233 0.000 1.039 40 K CB -0.628 31.981 32.500 0.181 0.000 0.924 40 K HN 0.008 8.452 8.250 0.271 -0.032 0.468 41 G N 2.842 111.830 108.800 0.314 0.000 2.336 41 G HA2 -0.318 3.961 3.960 0.532 0.000 0.194 41 G HA3 -0.318 3.851 3.960 0.234 -0.069 0.194 41 G C -0.841 174.176 174.900 0.195 0.000 0.999 41 G CA 0.536 45.836 45.100 0.333 0.000 0.669 41 G HN 0.975 9.288 8.290 0.217 0.108 0.482 42 V N 1.219 121.244 119.914 0.185 0.000 4.566 42 V HA 0.406 4.721 4.120 0.096 -0.138 0.178 42 V C -0.256 175.891 176.094 0.088 0.000 1.015 42 V CA 0.720 63.097 62.300 0.128 0.000 1.443 42 V CB 1.503 33.417 31.823 0.152 0.000 2.066 42 V HN 0.138 8.268 8.190 0.204 0.183 0.437 43 D N -1.120 119.336 120.400 0.093 0.000 2.350 43 D HA 0.030 4.700 4.640 0.051 0.000 0.213 43 D C -0.531 175.809 176.300 0.067 0.000 1.031 43 D CA 0.324 54.364 54.000 0.066 0.000 0.861 43 D CB 0.619 41.453 40.800 0.058 0.000 0.926 43 D HN 0.094 8.533 8.370 0.115 0.000 0.520 44 Q N -1.573 118.283 119.800 0.093 0.000 2.266 44 Q HA 0.259 4.636 4.340 0.061 0.000 0.261 44 Q C -0.762 175.297 176.000 0.098 0.000 0.985 44 Q CA -1.541 54.313 55.803 0.086 0.000 0.873 44 Q CB 2.844 31.640 28.738 0.097 0.000 1.306 44 Q HN -0.278 7.940 8.270 0.121 0.124 0.447 45 E N 2.164 122.410 120.200 0.078 0.000 2.465 45 E HA -0.117 4.394 4.350 0.071 -0.118 0.260 45 E C -1.678 174.993 176.600 0.119 0.000 0.980 45 E CA -0.389 56.059 56.400 0.079 0.000 0.927 45 E CB -0.817 28.915 29.700 0.054 0.000 0.934 45 E HN 0.523 8.920 8.360 0.061 0.000 0.459 46 P HA -0.005 4.459 4.420 0.075 0.000 0.276 46 P C -1.311 176.038 177.300 0.081 0.000 1.243 46 P CA -0.553 62.613 63.100 0.111 0.000 0.768 46 P CB 0.525 32.310 31.700 0.142 0.000 0.856 47 K N 2.159 122.584 120.400 0.042 0.000 2.154 47 K HA -0.174 4.448 4.320 0.050 -0.271 0.264 47 K C 1.084 177.674 176.600 -0.017 0.000 1.008 47 K CA 0.206 56.509 56.287 0.027 0.000 0.937 47 K CB 0.758 33.271 32.500 0.022 0.000 1.002 47 K HN -0.168 8.104 8.250 0.035 0.000 0.469 48 G N 3.358 112.145 108.800 -0.022 0.000 2.273 48 G HA2 -0.331 3.595 3.960 -0.056 0.000 0.280 48 G HA3 -0.331 3.601 3.960 -0.046 0.000 0.280 48 G C -0.197 174.604 174.900 -0.166 0.000 1.047 48 G CA 1.176 46.237 45.100 -0.065 0.000 0.869 48 G HN 1.062 9.235 8.290 0.009 0.123 0.502 49 I N -2.087 118.339 120.570 -0.240 0.000 2.947 49 I HA 0.459 4.303 4.170 -0.544 0.000 0.263 49 I C 0.573 176.153 176.117 -0.896 0.000 1.130 49 I CA 0.784 61.726 61.300 -0.597 0.000 1.448 49 I CB 0.665 38.255 38.000 -0.683 0.000 1.222 49 I HN 0.281 8.292 8.210 -0.134 0.118 0.453 50 F N -0.032 119.802 119.950 -0.193 0.000 2.480 50 F HA 0.568 5.162 4.527 -0.184 -0.178 0.329 50 F C -1.352 174.398 175.800 -0.083 0.000 1.091 50 F CA -1.002 56.901 58.000 -0.163 0.000 0.972 50 F CB 3.736 42.632 39.000 -0.174 0.000 1.150 50 F HN 0.443 8.536 8.300 -0.128 0.130 0.467 51 R N -1.034 119.537 120.500 0.118 0.000 2.564 51 R HA 0.486 4.878 4.340 0.087 0.000 0.284 51 R C -2.321 174.027 176.300 0.080 0.000 1.031 51 R CA -1.627 54.519 56.100 0.077 0.000 0.904 51 R CB 3.600 33.920 30.300 0.033 0.000 1.199 51 R HN 1.053 9.296 8.270 0.137 0.109 0.443 52 I N 2.719 123.334 120.570 0.076 0.000 2.566 52 I HA 0.306 4.699 4.170 0.045 -0.196 0.303 52 I C -1.059 175.101 176.117 0.071 0.000 0.983 52 I CA -2.363 58.974 61.300 0.060 0.000 1.235 52 I CB 3.089 41.121 38.000 0.054 0.000 1.386 52 I HN 0.421 8.680 8.210 0.082 0.000 0.494 53 N N 7.073 125.811 118.700 0.063 0.000 2.399 53 N HA -0.024 4.758 4.740 0.069 0.000 0.259 53 N C 1.059 176.645 175.510 0.127 0.000 1.160 53 N CA -0.325 52.771 53.050 0.076 0.000 0.946 53 N CB 0.122 38.644 38.487 0.059 0.000 1.156 53 N HN 0.596 8.924 8.380 0.040 0.076 0.489 54 E N 7.304 127.581 120.200 0.128 0.000 2.169 54 E HA -0.482 4.281 4.350 0.227 -0.277 0.202 54 E C 1.954 178.679 176.600 0.210 0.000 1.016 54 E CA 3.297 59.797 56.400 0.166 0.000 0.817 54 E CB -0.352 29.400 29.700 0.087 0.000 0.736 54 E HN 0.255 8.673 8.360 0.097 0.000 0.462 55 N N -4.143 114.648 118.700 0.152 0.000 2.368 55 N HA 0.018 4.835 4.740 0.127 0.000 0.178 55 N C 1.287 176.909 175.510 0.187 0.000 1.021 55 N CA 1.791 54.926 53.050 0.142 0.000 0.875 55 N CB 0.762 39.295 38.487 0.077 0.000 1.020 55 N HN 0.209 8.848 8.380 0.114 -0.190 0.433 56 T N -3.704 110.932 114.554 0.137 0.000 3.035 56 T HA 0.006 4.412 4.350 0.093 0.000 0.259 56 T C 1.163 175.896 174.700 0.055 0.000 1.078 56 T CA 0.820 62.975 62.100 0.091 0.000 1.132 56 T CB 1.602 70.499 68.868 0.049 0.000 0.900 56 T HN 0.012 8.883 8.240 0.113 -0.563 0.480 57 G N 1.785 110.624 108.800 0.066 0.000 2.159 57 G HA2 -0.374 3.576 3.960 -0.441 0.000 0.256 57 G HA3 -0.374 3.545 3.960 -0.127 -0.035 0.256 57 G C -0.353 174.470 174.900 -0.128 0.000 0.977 57 G CA 0.107 45.104 45.100 -0.171 0.000 0.652 57 G HN 0.417 8.652 8.290 0.141 0.140 0.531 58 S N 3.219 118.897 115.700 -0.037 0.000 2.498 58 S HA 0.082 4.706 4.470 -0.044 -0.181 0.281 58 S C -0.044 174.550 174.600 -0.012 0.000 1.265 58 S CA 0.631 58.816 58.200 -0.024 0.000 1.071 58 S CB 0.511 63.715 63.200 0.007 0.000 0.894 58 S HN 0.095 8.343 8.310 0.003 0.064 0.491 59 V N 8.393 128.292 119.914 -0.025 0.000 2.455 59 V HA -0.057 4.072 4.120 0.016 0.000 0.273 59 V C -0.733 175.393 176.094 0.053 0.000 1.045 59 V CA -0.437 61.863 62.300 0.001 0.000 0.976 59 V CB -1.111 30.680 31.823 -0.053 0.000 0.993 59 V HN 0.863 8.875 8.190 -0.045 0.151 0.475 60 S N 8.033 123.789 115.700 0.093 0.000 2.536 60 S HA 0.774 5.519 4.470 0.106 -0.211 0.298 60 S C -1.832 172.842 174.600 0.124 0.000 1.083 60 S CA -1.641 56.620 58.200 0.103 0.000 0.995 60 S CB 2.699 65.941 63.200 0.070 0.000 1.058 60 S HN 1.057 9.303 8.310 0.092 0.119 0.488 61 V N 2.421 122.358 119.914 0.039 0.000 2.617 61 V HA 0.741 4.704 4.120 -0.487 -0.134 0.298 61 V C 0.106 175.950 176.094 -0.417 0.000 1.048 61 V CA -2.715 59.393 62.300 -0.319 0.000 0.964 61 V CB 3.413 35.005 31.823 -0.383 0.000 1.004 61 V HN 0.925 9.055 8.190 0.076 0.105 0.466 62 T N 4.589 118.802 114.554 -0.568 0.000 2.990 62 T HA 0.185 4.453 4.350 -0.138 0.000 0.250 62 T C -0.851 173.626 174.700 -0.372 0.000 1.041 62 T CA 0.397 62.301 62.100 -0.326 0.000 1.010 62 T CB 0.776 69.492 68.868 -0.253 0.000 1.003 62 T HN 1.027 8.803 8.240 -0.772 0.000 0.499 63 R N -2.454 117.603 120.500 -0.738 0.000 3.380 63 R HA 0.229 4.484 4.340 -0.142 0.000 0.260 63 R C -1.632 174.190 176.300 -0.796 0.000 1.074 63 R CA -1.124 54.665 56.100 -0.518 0.000 0.924 63 R CB 0.940 31.108 30.300 -0.221 0.000 1.514 63 R HN -0.792 6.915 8.270 -0.938 0.000 0.417 64 T N -0.442 113.956 114.554 -0.260 0.000 2.770 64 T HA 0.103 4.454 4.350 -0.154 -0.093 0.281 64 T C -1.699 172.892 174.700 -0.181 0.000 0.981 64 T CA -0.374 61.645 62.100 -0.134 0.000 0.955 64 T CB 1.010 69.913 68.868 0.058 0.000 1.060 64 T HN 0.043 8.223 8.240 -0.100 0.000 0.531 65 L N -3.594 117.594 121.223 -0.058 0.000 2.403 65 L HA 0.300 4.639 4.340 -0.001 0.000 0.253 65 L C -2.607 174.314 176.870 0.084 0.000 1.045 65 L CA -1.277 53.575 54.840 0.020 0.000 0.845 65 L CB 3.895 46.003 42.059 0.082 0.000 1.447 65 L HN -0.111 8.119 8.230 -0.001 0.000 0.411 66 D N -1.273 119.208 120.400 0.135 0.000 2.947 66 D HA 0.483 5.332 4.640 0.080 -0.161 0.224 66 D C -0.831 175.526 176.300 0.096 0.000 1.230 66 D CA -0.458 53.599 54.000 0.095 0.000 0.871 66 D CB 3.810 44.648 40.800 0.064 0.000 1.671 66 D HN -0.075 8.422 8.370 0.212 0.000 0.507 67 R N 4.215 124.752 120.500 0.061 0.000 2.276 67 R HA -0.115 4.413 4.340 0.022 -0.175 0.203 67 R C 0.580 176.877 176.300 -0.006 0.000 1.017 67 R CA 1.326 57.441 56.100 0.025 0.000 1.010 67 R CB 0.384 30.697 30.300 0.022 0.000 0.900 67 R HN 0.802 9.604 8.270 0.058 -0.497 0.469 68 E N -1.965 118.239 120.200 0.006 0.000 2.340 68 E HA -0.142 4.200 4.350 -0.013 0.000 0.194 68 E C 0.938 177.532 176.600 -0.011 0.000 0.996 68 E CA 1.274 57.671 56.400 -0.004 0.000 0.869 68 E CB 0.345 30.048 29.700 0.006 0.000 0.835 68 E HN -0.009 8.837 8.360 0.023 -0.473 0.493 69 V N -1.170 118.744 119.914 0.000 0.000 2.302 69 V HA -0.178 3.944 4.120 0.003 0.000 0.243 69 V C 0.375 176.430 176.094 -0.066 0.000 1.036 69 V CA 2.898 65.198 62.300 0.001 0.000 1.020 69 V CB 1.132 32.990 31.823 0.058 0.000 0.657 69 V HN -0.445 7.909 8.190 0.019 -0.153 0.453 70 I N -3.535 116.945 120.570 -0.150 0.000 2.644 70 I HA 0.194 4.211 4.170 -0.254 0.000 0.291 70 I C -1.754 174.153 176.117 -0.349 0.000 1.180 70 I CA -1.033 60.049 61.300 -0.364 0.000 1.040 70 I CB 3.694 41.206 38.000 -0.813 0.000 1.255 70 I HN -0.727 7.431 8.210 -0.087 0.000 0.422 71 A N 5.454 128.125 122.820 -0.249 0.000 2.030 71 A HA 0.042 4.306 4.320 -0.093 0.000 0.215 71 A C -1.505 175.976 177.584 -0.172 0.000 1.164 71 A CA 1.693 53.641 52.037 -0.148 0.000 0.697 71 A CB 0.764 19.711 19.000 -0.089 0.000 0.827 71 A HN 0.275 8.291 8.150 -0.223 0.000 0.457 72 V N -3.337 116.418 119.914 -0.265 0.000 2.567 72 V HA 0.703 4.966 4.120 -0.107 -0.208 0.298 72 V C -2.150 173.774 176.094 -0.282 0.000 1.047 72 V CA -2.766 59.418 62.300 -0.194 0.000 0.880 72 V CB 1.897 33.652 31.823 -0.112 0.000 1.009 72 V HN -0.914 7.068 8.190 -0.308 0.023 0.429 73 Y N 8.100 128.358 120.300 -0.069 0.000 2.486 73 Y HA 0.033 4.591 4.550 0.013 0.000 0.348 73 Y C -0.557 175.264 175.900 -0.132 0.000 1.000 73 Y CA -0.602 57.465 58.100 -0.055 0.000 1.253 73 Y CB -0.010 38.424 38.460 -0.045 0.000 1.140 73 Y HN 1.135 9.403 8.280 0.145 0.099 0.526 74 Q N 4.446 124.253 119.800 0.011 0.000 2.441 74 Q HA 0.287 4.634 4.340 -0.203 -0.129 0.234 74 Q C -0.980 174.928 176.000 -0.153 0.000 1.078 74 Q CA -0.761 54.969 55.803 -0.123 0.000 0.907 74 Q CB -0.893 27.799 28.738 -0.077 0.000 1.269 74 Q HN 0.418 8.712 8.270 0.039 0.000 0.502 75 L N 2.025 123.103 121.223 -0.241 0.000 2.448 75 L HA 0.530 5.062 4.340 0.130 -0.115 0.258 75 L C -0.627 175.954 176.870 -0.483 0.000 1.104 75 L CA -1.470 53.294 54.840 -0.126 0.000 0.800 75 L CB 1.465 43.478 42.059 -0.077 0.000 1.241 75 L HN 0.770 8.762 8.230 -0.257 0.084 0.472 76 F N -2.699 117.264 119.950 0.023 0.000 2.547 76 F HA 0.676 5.391 4.527 0.016 -0.178 0.316 76 F C -0.274 175.549 175.800 0.038 0.000 1.121 76 F CA -1.030 56.985 58.000 0.025 0.000 0.911 76 F CB 3.559 42.576 39.000 0.028 0.000 1.179 76 F HN 0.911 9.251 8.300 0.252 0.112 0.443 77 V N 1.894 121.908 119.914 0.166 0.000 2.769 77 V HA 0.950 5.403 4.120 0.162 -0.235 0.312 77 V C -0.792 175.420 176.094 0.196 0.000 1.058 77 V CA -2.583 59.811 62.300 0.156 0.000 0.952 77 V CB 2.279 34.151 31.823 0.082 0.000 1.019 77 V HN 1.148 9.296 8.190 0.124 0.116 0.445 78 E N 1.835 122.166 120.200 0.218 0.000 2.331 78 E HA 0.348 4.865 4.350 0.166 -0.067 0.275 78 E C -1.212 175.485 176.600 0.162 0.000 0.895 78 E CA -2.043 54.460 56.400 0.171 0.000 0.753 78 E CB 4.119 33.881 29.700 0.104 0.000 1.216 78 E HN 0.485 8.990 8.360 0.242 0.000 0.434 79 T N 5.298 119.892 114.554 0.066 0.000 2.780 79 T HA 0.201 4.218 4.350 -0.556 0.000 0.294 79 T C -0.203 174.387 174.700 -0.183 0.000 0.949 79 T CA -0.093 61.867 62.100 -0.234 0.000 1.074 79 T CB 0.170 68.907 68.868 -0.217 0.000 0.910 79 T HN 0.268 8.444 8.240 0.086 0.115 0.501 80 T N 3.187 117.596 114.554 -0.242 0.000 2.908 80 T HA 0.800 5.300 4.350 -0.095 -0.206 0.290 80 T C -1.520 173.089 174.700 -0.150 0.000 1.034 80 T CA -2.405 59.614 62.100 -0.136 0.000 1.010 80 T CB 3.154 71.974 68.868 -0.080 0.000 1.068 80 T HN 0.979 8.877 8.240 -0.389 0.108 0.481 81 D N 1.528 121.870 120.400 -0.097 0.000 2.432 81 D HA 0.215 4.791 4.640 -0.107 0.000 0.258 81 D C 1.184 177.446 176.300 -0.063 0.000 1.146 81 D CA -1.927 52.022 54.000 -0.084 0.000 1.015 81 D CB 3.160 43.924 40.800 -0.059 0.000 1.107 81 D HN 0.438 8.658 8.370 -0.073 0.107 0.529 82 V N 0.216 120.099 119.914 -0.051 0.000 2.982 82 V HA -0.271 3.828 4.120 -0.035 0.000 0.265 82 V C 0.003 176.081 176.094 -0.027 0.000 1.122 82 V CA 2.335 64.614 62.300 -0.035 0.000 1.143 82 V CB -0.262 31.544 31.823 -0.027 0.000 0.726 82 V HN 0.281 8.439 8.190 -0.052 0.000 0.507 83 N N -0.722 117.961 118.700 -0.029 0.000 2.515 83 N HA -0.091 4.639 4.740 -0.017 0.000 0.185 83 N C 0.542 176.040 175.510 -0.021 0.000 1.109 83 N CA 0.429 53.466 53.050 -0.022 0.000 0.903 83 N CB 0.883 39.357 38.487 -0.021 0.000 0.969 83 N HN -0.215 8.352 8.380 -0.035 -0.208 0.450 84 G N -1.616 107.169 108.800 -0.026 0.000 2.184 84 G HA2 -0.425 3.526 3.960 -0.015 0.000 0.264 84 G HA3 -0.425 3.534 3.960 -0.025 -0.013 0.264 84 G C -1.112 173.775 174.900 -0.022 0.000 0.975 84 G CA 0.274 45.360 45.100 -0.022 0.000 0.642 84 G HN 0.400 8.443 8.290 -0.034 0.227 0.536 85 K N 0.215 120.599 120.400 -0.025 0.000 2.202 85 K HA 0.054 4.365 4.320 -0.016 0.000 0.264 85 K C -0.522 176.060 176.600 -0.029 0.000 1.010 85 K CA 0.047 56.321 56.287 -0.022 0.000 0.940 85 K CB 0.624 33.111 32.500 -0.021 0.000 0.983 85 K HN -0.262 7.878 8.250 -0.028 0.094 0.475 86 T N 5.698 120.240 114.554 -0.020 0.000 2.728 86 T HA 0.289 4.814 4.350 -0.033 -0.195 0.296 86 T C -0.132 174.557 174.700 -0.019 0.000 0.940 86 T CA -0.167 61.922 62.100 -0.019 0.000 1.013 86 T CB -0.109 68.759 68.868 -0.000 0.000 0.912 86 T HN 0.142 8.374 8.240 -0.013 0.000 0.484 87 L N 4.213 125.417 121.223 -0.032 0.000 2.298 87 L HA 0.332 4.662 4.340 -0.017 0.000 0.209 87 L C 0.160 177.027 176.870 -0.005 0.000 1.084 87 L CA 0.439 55.264 54.840 -0.024 0.000 0.816 87 L CB -0.096 41.939 42.059 -0.041 0.000 0.967 87 L HN 0.729 8.825 8.230 -0.053 0.101 0.460 88 E N -3.590 116.612 120.200 0.004 0.000 2.445 88 E HA 0.149 4.520 4.350 0.034 0.000 0.273 88 E C -0.502 176.134 176.600 0.059 0.000 0.961 88 E CA -1.775 54.647 56.400 0.037 0.000 0.807 88 E CB 3.725 33.460 29.700 0.059 0.000 1.362 88 E HN -0.852 7.500 8.360 -0.012 0.000 0.453 89 G N 0.910 109.756 108.800 0.077 0.000 2.782 89 G HA2 -0.212 3.940 3.960 0.117 0.000 0.228 89 G HA3 -0.212 3.873 3.960 0.108 -0.060 0.228 89 G C -2.207 172.738 174.900 0.076 0.000 1.372 89 G CA -0.500 44.659 45.100 0.098 0.000 0.862 89 G HN 0.164 8.498 8.290 0.072 0.000 0.547 90 P HA 0.050 4.743 4.420 0.159 -0.178 0.271 90 P C -1.017 176.400 177.300 0.195 0.000 1.226 90 P CA -0.290 62.901 63.100 0.151 0.000 0.765 90 P CB 0.439 32.216 31.700 0.128 0.000 0.835 91 V N 1.322 121.350 119.914 0.191 0.000 2.975 91 V HA 0.632 4.836 4.120 0.139 0.000 0.318 91 V C -2.066 174.091 176.094 0.105 0.000 1.077 91 V CA -4.162 58.220 62.300 0.138 0.000 1.000 91 V CB 0.516 32.385 31.823 0.076 0.000 1.066 91 V HN 0.988 9.174 8.190 0.183 0.115 0.452 92 P HA 0.653 4.660 4.420 -0.926 -0.143 0.287 92 P C -1.941 175.166 177.300 -0.322 0.000 1.270 92 P CA -1.809 61.036 63.100 -0.425 0.000 0.844 92 P CB 1.595 33.081 31.700 -0.356 0.000 1.068 93 L N 1.622 122.595 121.223 -0.417 0.000 2.470 93 L HA 0.447 4.659 4.340 -0.213 0.000 0.268 93 L C -2.422 174.277 176.870 -0.285 0.000 0.964 93 L CA -0.429 54.249 54.840 -0.270 0.000 0.839 93 L CB 4.172 46.104 42.059 -0.211 0.000 1.276 93 L HN 0.756 8.495 8.230 -0.662 0.094 0.403 94 E N 5.528 125.597 120.200 -0.219 0.000 2.171 94 E HA 0.514 4.919 4.350 -0.194 -0.172 0.271 94 E C -1.445 175.047 176.600 -0.179 0.000 0.916 94 E CA -1.463 54.825 56.400 -0.186 0.000 0.774 94 E CB 2.333 31.947 29.700 -0.143 0.000 1.128 94 E HN 0.268 8.515 8.360 -0.188 0.000 0.403 95 V N 5.741 125.545 119.914 -0.184 0.000 2.334 95 V HA 0.526 4.734 4.120 -0.212 -0.216 0.281 95 V C -1.201 174.877 176.094 -0.026 0.000 1.016 95 V CA -0.905 61.267 62.300 -0.213 0.000 0.832 95 V CB 0.913 32.375 31.823 -0.601 0.000 0.999 95 V HN 1.062 9.049 8.190 -0.141 0.118 0.439 96 I N 8.514 129.069 120.570 -0.025 0.000 2.428 96 I HA 0.320 4.672 4.170 0.008 -0.177 0.296 96 I C -0.630 175.529 176.117 0.070 0.000 0.985 96 I CA -1.201 60.108 61.300 0.013 0.000 1.260 96 I CB 2.127 40.117 38.000 -0.016 0.000 1.389 96 I HN 1.148 9.216 8.210 -0.056 0.108 0.484 97 V N 7.032 127.003 119.914 0.095 0.000 2.322 97 V HA 0.399 4.817 4.120 0.161 -0.201 0.258 97 V C 0.293 176.429 176.094 0.070 0.000 1.074 97 V CA -1.234 61.143 62.300 0.129 0.000 0.909 97 V CB -1.700 30.222 31.823 0.165 0.000 1.090 97 V HN 0.423 8.645 8.190 0.055 0.000 0.486 98 I N 3.246 123.851 120.570 0.059 0.000 3.156 98 I HA 0.365 4.553 4.170 0.029 0.000 0.306 98 I C -1.379 174.764 176.117 0.044 0.000 1.048 98 I CA -1.203 60.121 61.300 0.040 0.000 1.207 98 I CB 1.690 39.708 38.000 0.031 0.000 1.456 98 I HN 0.904 9.039 8.210 0.067 0.115 0.616 99 D N -0.208 120.212 120.400 0.033 0.000 2.437 99 D HA 0.180 4.843 4.640 0.040 0.000 0.259 99 D C -0.778 175.541 176.300 0.033 0.000 1.118 99 D CA -0.267 53.753 54.000 0.033 0.000 1.017 99 D CB 1.809 42.623 40.800 0.024 0.000 1.120 99 D HN -0.034 8.351 8.370 0.026 0.000 0.541 100 Q N -1.729 118.090 119.800 0.032 0.000 2.337 100 Q HA 0.066 4.422 4.340 0.027 0.000 0.260 100 Q C -1.049 174.965 176.000 0.022 0.000 0.982 100 Q CA -0.992 54.828 55.803 0.029 0.000 0.734 100 Q CB 0.442 29.201 28.738 0.036 0.000 1.272 100 Q HN 0.251 8.621 8.270 0.031 -0.081 0.461 101 N N 4.117 122.827 118.700 0.018 0.000 2.725 101 N HA -0.391 4.356 4.740 0.012 0.000 0.251 101 N C -1.460 174.059 175.510 0.015 0.000 1.031 101 N CA 0.511 53.570 53.050 0.014 0.000 0.720 101 N CB 0.006 38.501 38.487 0.013 0.000 0.930 101 N HN 0.452 8.843 8.380 0.017 0.000 0.543 102 D N -5.158 115.251 120.400 0.015 0.000 3.278 102 D HA -0.346 4.303 4.640 0.016 0.000 0.233 102 D C -0.577 175.734 176.300 0.018 0.000 1.149 102 D CA 1.068 55.077 54.000 0.015 0.000 0.957 102 D CB -0.395 40.412 40.800 0.012 0.000 0.913 102 D HN 0.307 8.686 8.370 0.016 0.001 0.409 103 N N 0.018 118.731 118.700 0.023 0.000 2.080 103 N HA -0.244 4.510 4.740 0.024 0.000 0.189 103 N C 0.415 175.939 175.510 0.023 0.000 1.036 103 N CA 1.988 55.054 53.050 0.025 0.000 0.846 103 N CB 1.278 39.785 38.487 0.034 0.000 1.015 103 N HN 0.280 8.845 8.380 0.024 -0.171 0.423 104 R N -3.097 117.416 120.500 0.022 0.000 3.101 104 R HA 0.491 4.841 4.340 0.016 0.000 0.242 104 R C -2.881 173.429 176.300 0.016 0.000 1.831 104 R CA -2.533 53.578 56.100 0.019 0.000 1.321 104 R CB 1.596 31.909 30.300 0.021 0.000 1.512 104 R HN 0.563 9.495 8.270 0.024 -0.647 0.568 105 P HA 0.000 4.609 4.420 0.011 -0.182 0.216 105 P CA 0.000 63.106 63.100 0.010 0.000 0.800 105 P CB 0.000 31.705 31.700 0.008 0.000 0.726