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 1p68_7_A DATA FIRST_RESID 1 DATA SEQUENCE MYGKLNDLLE DLQEVLKNLH KNWHGGKDNL HDVDNHLQNV IEDIHDFMQG DATA SEQUENCE GGSGGKLQEM MKEFQQVLDE LNNHLQGGKH TVHHIEQNIK EIFHHLEELV DATA SEQUENCE HR 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 4.408 4.480 -0.121 0.000 0.227 1 M C 0.000 176.065 176.300 -0.391 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.209 0.000 1.302 2 Y N 2.944 123.239 120.300 -0.009 0.000 2.484 2 Y HA 0.210 4.756 4.550 -0.006 0.000 0.348 2 Y C -1.297 174.604 175.900 0.003 0.000 1.103 2 Y CA 0.155 58.254 58.100 -0.003 0.000 1.317 2 Y CB 1.662 40.123 38.460 0.002 0.000 1.096 2 Y HN 0.226 8.536 8.280 0.050 0.000 0.568 3 G N -0.005 108.884 108.800 0.147 0.000 2.944 3 G HA2 0.096 4.108 3.960 0.088 0.000 0.223 3 G HA3 0.096 4.242 3.960 0.037 -0.164 0.223 3 G C 0.452 175.408 174.900 0.094 0.000 1.071 3 G CA -0.176 44.975 45.100 0.086 0.000 0.806 3 G HN -0.035 8.329 8.290 0.122 0.000 0.538 4 K N 1.173 121.639 120.400 0.110 0.000 2.365 4 K HA -0.127 4.241 4.320 0.080 0.000 0.199 4 K C 1.443 178.096 176.600 0.089 0.000 1.045 4 K CA 1.130 57.472 56.287 0.093 0.000 0.962 4 K CB -0.603 31.951 32.500 0.090 0.000 0.759 4 K HN -0.328 8.006 8.250 0.140 0.000 0.469 5 L N -1.031 120.244 121.223 0.087 0.000 2.263 5 L HA -0.336 4.032 4.340 0.047 0.000 0.216 5 L C 0.604 177.517 176.870 0.071 0.000 1.111 5 L CA 2.597 57.469 54.840 0.055 0.000 0.773 5 L CB -1.270 40.795 42.059 0.010 0.000 0.906 5 L HN 0.139 8.399 8.230 0.114 0.039 0.439 6 N N -0.639 118.115 118.700 0.089 0.000 2.188 6 N HA -0.363 4.426 4.740 0.082 0.000 0.184 6 N C 1.375 176.928 175.510 0.072 0.000 1.018 6 N CA 3.517 56.625 53.050 0.096 0.000 0.858 6 N CB -0.143 38.439 38.487 0.159 0.000 0.989 6 N HN -0.584 7.701 8.380 0.099 0.155 0.426 7 D N 0.012 120.455 120.400 0.072 0.000 2.172 7 D HA -0.281 4.392 4.640 0.055 0.000 0.196 7 D C 1.765 178.095 176.300 0.050 0.000 0.999 7 D CA 3.273 57.309 54.000 0.059 0.000 0.856 7 D CB -0.008 40.828 40.800 0.060 0.000 0.934 7 D HN 0.292 8.572 8.370 0.079 0.137 0.453 8 L N -1.755 119.503 121.223 0.059 0.000 2.307 8 L HA 0.002 4.360 4.340 0.031 0.000 0.211 8 L C 1.381 178.259 176.870 0.012 0.000 1.099 8 L CA 1.892 56.759 54.840 0.045 0.000 0.816 8 L CB -0.105 42.016 42.059 0.103 0.000 0.952 8 L HN -0.729 7.420 8.230 0.072 0.125 0.455 9 L N -0.085 121.146 121.223 0.014 0.000 2.217 9 L HA -0.385 3.917 4.340 -0.064 0.000 0.211 9 L C 1.612 178.466 176.870 -0.026 0.000 1.107 9 L CA 2.383 57.207 54.840 -0.027 0.000 0.783 9 L CB -0.365 41.685 42.059 -0.015 0.000 0.919 9 L HN -0.288 7.836 8.230 0.037 0.128 0.442 10 E N 0.058 120.258 120.200 0.000 0.000 2.058 10 E HA -0.497 3.847 4.350 -0.009 0.000 0.194 10 E C 1.489 178.089 176.600 0.001 0.000 0.997 10 E CA 3.836 60.236 56.400 0.001 0.000 0.801 10 E CB -0.276 29.433 29.700 0.015 0.000 0.746 10 E HN 0.434 8.679 8.360 0.017 0.125 0.450 11 D N -1.918 118.484 120.400 0.004 0.000 2.172 11 D HA -0.315 4.335 4.640 0.017 0.000 0.196 11 D C 2.101 178.408 176.300 0.011 0.000 0.999 11 D CA 3.264 57.270 54.000 0.010 0.000 0.856 11 D CB -0.234 40.571 40.800 0.007 0.000 0.934 11 D HN -0.150 8.223 8.370 0.005 0.000 0.453 12 L N -1.246 119.970 121.223 -0.012 0.000 1.955 12 L HA -0.422 3.919 4.340 0.002 0.000 0.213 12 L C 1.386 178.266 176.870 0.018 0.000 1.072 12 L CA 3.195 58.025 54.840 -0.016 0.000 0.755 12 L CB -0.409 41.594 42.059 -0.093 0.000 0.888 12 L HN -0.831 7.274 8.230 -0.028 0.108 0.432 13 Q N -0.933 118.872 119.800 0.009 0.000 2.197 13 Q HA -0.467 3.904 4.340 0.051 0.000 0.207 13 Q C 2.680 178.714 176.000 0.056 0.000 0.984 13 Q CA 3.233 59.056 55.803 0.034 0.000 0.869 13 Q CB -0.217 28.526 28.738 0.009 0.000 0.906 13 Q HN -0.473 7.788 8.270 -0.015 0.000 0.426 14 E N -1.151 119.074 120.200 0.041 0.000 2.216 14 E HA -0.195 4.181 4.350 0.042 0.000 0.192 14 E C 2.628 179.267 176.600 0.065 0.000 0.988 14 E CA 2.365 58.792 56.400 0.044 0.000 0.834 14 E CB 0.034 29.751 29.700 0.028 0.000 0.772 14 E HN -0.438 7.834 8.360 0.027 0.104 0.479 15 V N 0.952 120.908 119.914 0.070 0.000 2.515 15 V HA -0.387 3.785 4.120 0.086 0.000 0.250 15 V C 1.138 177.309 176.094 0.128 0.000 1.058 15 V CA 3.371 65.725 62.300 0.091 0.000 1.064 15 V CB -0.116 31.759 31.823 0.087 0.000 0.675 15 V HN 0.177 8.157 8.190 0.056 0.243 0.461 16 L N -1.532 119.776 121.223 0.143 0.000 2.079 16 L HA -0.347 4.098 4.340 0.176 0.000 0.210 16 L C 1.701 178.781 176.870 0.349 0.000 1.081 16 L CA 3.049 58.015 54.840 0.210 0.000 0.752 16 L CB -1.869 40.312 42.059 0.204 0.000 0.896 16 L HN -0.107 8.085 8.230 0.116 0.108 0.433 17 K N -1.461 119.086 120.400 0.244 0.000 2.077 17 K HA -0.460 3.886 4.320 0.043 0.000 0.213 17 K C 2.255 178.967 176.600 0.186 0.000 1.051 17 K CA 3.556 59.931 56.287 0.146 0.000 0.929 17 K CB -0.569 31.952 32.500 0.034 0.000 0.715 17 K HN -0.563 7.667 8.250 0.165 0.118 0.451 18 N N -1.558 117.237 118.700 0.159 0.000 2.142 18 N HA -0.231 4.573 4.740 0.105 0.000 0.186 18 N C 2.352 177.978 175.510 0.194 0.000 1.023 18 N CA 2.644 55.777 53.050 0.139 0.000 0.852 18 N CB 0.117 38.669 38.487 0.107 0.000 0.998 18 N HN -0.611 7.756 8.380 0.142 0.097 0.424 19 L N 1.110 122.468 121.223 0.225 0.000 2.081 19 L HA -0.490 3.982 4.340 0.221 0.000 0.212 19 L C 1.038 178.090 176.870 0.303 0.000 1.080 19 L CA 3.645 58.626 54.840 0.236 0.000 0.754 19 L CB -0.309 41.861 42.059 0.185 0.000 0.893 19 L HN -0.649 7.628 8.230 0.215 0.082 0.433 20 H N -2.770 116.436 119.070 0.227 0.000 2.422 20 H HA -0.315 4.512 4.556 0.451 0.000 0.298 20 H C 1.069 176.517 175.328 0.200 0.000 1.098 20 H CA 3.573 59.788 56.048 0.277 0.000 1.315 20 H CB 0.202 30.067 29.762 0.173 0.000 1.382 20 H HN 0.095 8.549 8.280 0.487 0.118 0.523 21 K N -6.408 114.134 120.400 0.237 0.000 2.404 21 K HA 0.104 4.470 4.320 0.077 0.000 0.194 21 K C 0.276 176.908 176.600 0.053 0.000 1.023 21 K CA -0.349 56.001 56.287 0.105 0.000 1.094 21 K CB 0.039 32.584 32.500 0.074 0.000 0.841 21 K HN -0.251 8.007 8.250 0.249 0.142 0.523 22 N N -1.139 117.623 118.700 0.103 0.000 2.168 22 N HA 0.218 4.964 4.740 0.010 0.000 0.216 22 N C 0.400 175.978 175.510 0.115 0.000 1.259 22 N CA 1.029 54.126 53.050 0.077 0.000 0.902 22 N CB 3.164 41.721 38.487 0.116 0.000 1.079 22 N HN -0.060 8.238 8.380 0.181 0.191 0.507 23 W N 0.352 121.703 121.300 0.086 0.000 2.363 23 W HA -0.340 4.386 4.660 0.110 0.000 0.296 23 W C -1.074 175.562 176.519 0.195 0.000 1.212 23 W CA 4.313 61.722 57.345 0.107 0.000 1.260 23 W CB 0.166 29.652 29.460 0.044 0.000 1.131 23 W HN 0.555 8.831 8.180 0.321 0.096 0.530 24 H N -4.223 114.189 119.070 -1.097 0.000 1.809 24 H HA 0.078 4.407 4.556 -0.630 -0.151 0.118 24 H C -1.193 173.659 175.328 -0.794 0.000 1.043 24 H CA 0.253 55.574 56.048 -1.213 0.000 0.473 24 H CB 1.750 30.050 29.762 -2.436 0.000 0.351 24 H HN -0.599 7.214 8.280 -0.761 0.010 0.227 25 G N -0.899 107.503 108.800 -0.663 0.000 2.350 25 G HA2 -0.059 3.779 3.960 -0.203 0.000 0.274 25 G HA3 -0.059 3.740 3.960 -0.267 0.000 0.274 25 G C -1.180 173.664 174.900 -0.094 0.000 1.621 25 G CA -0.090 44.844 45.100 -0.277 0.000 0.935 25 G HN -0.302 7.340 8.290 -1.080 0.000 0.694 26 G N 2.117 110.916 108.800 -0.002 0.000 3.292 26 G HA2 -0.253 3.734 3.960 0.046 0.000 0.636 26 G HA3 -0.253 3.743 3.960 0.061 0.000 0.636 26 G C -0.034 174.972 174.900 0.176 0.000 1.069 26 G CA -0.691 44.450 45.100 0.068 0.000 0.890 26 G HN 0.025 8.308 8.290 -0.012 0.000 0.427 27 K N 3.991 124.499 120.400 0.180 0.000 2.218 27 K HA -0.429 4.216 4.320 0.541 0.000 0.205 27 K C 0.416 177.115 176.600 0.165 0.000 1.046 27 K CA 2.287 58.755 56.287 0.303 0.000 0.933 27 K CB -0.013 32.578 32.500 0.151 0.000 0.728 27 K HN 0.478 8.796 8.250 0.114 0.000 0.454 28 D N -2.963 117.481 120.400 0.075 0.000 2.182 28 D HA -0.256 4.387 4.640 0.004 0.000 0.201 28 D C 1.647 178.040 176.300 0.155 0.000 0.986 28 D CA 3.248 57.288 54.000 0.068 0.000 0.847 28 D CB -0.524 40.307 40.800 0.052 0.000 0.942 28 D HN 0.222 8.589 8.370 0.064 0.042 0.467 29 N N -1.540 117.298 118.700 0.231 0.000 2.336 29 N HA -0.045 4.794 4.740 0.166 0.000 0.177 29 N C 2.002 177.618 175.510 0.176 0.000 1.018 29 N CA 1.989 55.206 53.050 0.278 0.000 0.878 29 N CB 1.129 39.905 38.487 0.483 0.000 0.997 29 N HN 0.040 8.421 8.380 0.256 0.152 0.433 30 L N 1.219 122.592 121.223 0.249 0.000 2.156 30 L HA -0.213 3.720 4.340 -0.678 0.000 0.208 30 L C 1.195 178.016 176.870 -0.082 0.000 1.095 30 L CA 1.645 56.354 54.840 -0.219 0.000 0.770 30 L CB -0.902 40.937 42.059 -0.366 0.000 0.914 30 L HN -0.692 7.703 8.230 0.429 0.092 0.439 31 H N 0.158 119.259 119.070 0.051 0.000 2.390 31 H HA -0.290 4.384 4.556 0.196 0.000 0.298 31 H C 2.552 177.886 175.328 0.008 0.000 1.106 31 H CA 3.459 59.570 56.048 0.105 0.000 1.297 31 H CB -0.476 29.359 29.762 0.123 0.000 1.375 31 H HN 0.769 9.104 8.280 0.308 0.129 0.509 32 D N -2.416 118.020 120.400 0.061 0.000 2.234 32 D HA -0.101 4.537 4.640 -0.003 0.000 0.205 32 D C 1.371 177.599 176.300 -0.120 0.000 0.962 32 D CA 2.959 56.941 54.000 -0.030 0.000 0.855 32 D CB 0.239 41.014 40.800 -0.043 0.000 0.951 32 D HN -0.524 7.876 8.370 0.081 0.018 0.500 33 V N -1.375 118.410 119.914 -0.215 0.000 2.426 33 V HA -0.221 3.714 4.120 -0.309 0.000 0.242 33 V C 1.096 177.095 176.094 -0.158 0.000 1.036 33 V CA 2.731 64.854 62.300 -0.296 0.000 1.044 33 V CB 0.511 32.015 31.823 -0.532 0.000 0.688 33 V HN -0.463 7.432 8.190 -0.226 0.159 0.462 34 D N -0.104 120.215 120.400 -0.134 0.000 2.264 34 D HA -0.261 4.370 4.640 -0.014 0.000 0.208 34 D C 1.211 177.530 176.300 0.031 0.000 0.966 34 D CA 2.692 56.680 54.000 -0.020 0.000 0.864 34 D CB -0.240 40.595 40.800 0.057 0.000 0.933 34 D HN 0.766 8.903 8.370 -0.193 0.117 0.499 35 N N -1.024 117.681 118.700 0.008 0.000 2.137 35 N HA -0.349 4.366 4.740 -0.042 0.000 0.190 35 N C 2.035 177.575 175.510 0.051 0.000 1.017 35 N CA 3.006 56.054 53.050 -0.003 0.000 0.859 35 N CB -0.077 38.397 38.487 -0.021 0.000 1.002 35 N HN -0.395 7.944 8.380 -0.014 0.032 0.428 36 H N -0.015 119.019 119.070 -0.060 0.000 2.421 36 H HA -0.242 4.285 4.556 -0.049 0.000 0.298 36 H C 1.974 177.290 175.328 -0.020 0.000 1.087 36 H CA 2.697 58.716 56.048 -0.049 0.000 1.330 36 H CB 0.591 30.313 29.762 -0.066 0.000 1.388 36 H HN -0.587 7.671 8.280 0.163 0.120 0.526 37 L N 0.308 121.594 121.223 0.104 0.000 1.993 37 L HA -0.200 4.216 4.340 0.126 0.000 0.206 37 L C 1.470 178.360 176.870 0.033 0.000 1.074 37 L CA 2.071 56.965 54.840 0.089 0.000 0.746 37 L CB -1.028 41.089 42.059 0.098 0.000 0.896 37 L HN 0.021 8.154 8.230 0.105 0.160 0.435 38 Q N -1.457 118.353 119.800 0.017 0.000 2.217 38 Q HA -0.473 3.853 4.340 -0.023 0.000 0.209 38 Q C 2.869 178.842 176.000 -0.045 0.000 0.988 38 Q CA 3.364 59.155 55.803 -0.019 0.000 0.878 38 Q CB -0.327 28.397 28.738 -0.023 0.000 0.909 38 Q HN 0.282 8.697 8.270 0.033 -0.125 0.424 39 N N -2.165 116.507 118.700 -0.047 0.000 2.354 39 N HA -0.185 4.519 4.740 -0.059 0.000 0.179 39 N C 2.304 177.771 175.510 -0.073 0.000 1.021 39 N CA 2.889 55.898 53.050 -0.068 0.000 0.887 39 N CB 0.441 38.868 38.487 -0.100 0.000 0.974 39 N HN -0.435 7.895 8.380 -0.033 0.030 0.437 40 V N 1.335 121.215 119.914 -0.057 0.000 2.323 40 V HA -0.381 3.687 4.120 -0.087 0.000 0.244 40 V C 1.683 177.758 176.094 -0.031 0.000 1.041 40 V CA 3.984 66.258 62.300 -0.044 0.000 1.025 40 V CB 0.200 32.042 31.823 0.032 0.000 0.656 40 V HN 0.240 8.247 8.190 -0.037 0.161 0.451 41 I N -0.351 120.197 120.570 -0.037 0.000 2.300 41 I HA -0.596 3.557 4.170 -0.028 0.000 0.252 41 I C 1.070 177.124 176.117 -0.106 0.000 1.119 41 I CA 3.932 65.190 61.300 -0.070 0.000 1.384 41 I CB -0.013 37.916 38.000 -0.118 0.000 1.062 41 I HN -0.106 8.086 8.210 -0.030 0.000 0.426 42 E N -2.490 117.650 120.200 -0.099 0.000 2.158 42 E HA -0.210 4.047 4.350 -0.155 0.000 0.191 42 E C 2.294 179.056 176.600 0.270 0.000 0.982 42 E CA 2.592 59.012 56.400 0.032 0.000 0.823 42 E CB -0.477 29.232 29.700 0.016 0.000 0.766 42 E HN -0.259 8.024 8.360 -0.088 0.024 0.468 43 D N -0.338 120.099 120.400 0.062 0.000 2.249 43 D HA -0.081 4.569 4.640 0.017 0.000 0.205 43 D C 2.224 178.450 176.300 -0.125 0.000 0.962 43 D CA 3.044 56.953 54.000 -0.151 0.000 0.860 43 D CB 0.522 41.075 40.800 -0.411 0.000 0.955 43 D HN 0.007 8.221 8.370 -0.012 0.148 0.505 44 I N -0.758 119.837 120.570 0.040 0.000 2.429 44 I HA -0.145 4.058 4.170 0.055 0.000 0.247 44 I C 1.608 177.860 176.117 0.224 0.000 1.099 44 I CA 1.718 63.077 61.300 0.097 0.000 1.422 44 I CB -0.952 37.085 38.000 0.061 0.000 1.112 44 I HN 0.515 8.526 8.210 0.046 0.226 0.430 45 H N -1.617 117.503 119.070 0.083 0.000 2.462 45 H HA -0.097 4.508 4.556 0.082 0.000 0.292 45 H C 1.232 176.636 175.328 0.126 0.000 1.049 45 H CA 2.167 58.269 56.048 0.090 0.000 1.334 45 H CB 0.037 29.836 29.762 0.061 0.000 1.404 45 H HN 0.388 8.749 8.280 0.345 0.126 0.544 46 D N -1.150 119.323 120.400 0.122 0.000 2.201 46 D HA -0.103 4.346 4.640 -0.318 0.000 0.209 46 D C 1.241 177.626 176.300 0.143 0.000 0.961 46 D CA 2.353 56.347 54.000 -0.010 0.000 0.861 46 D CB 0.408 41.321 40.800 0.187 0.000 0.997 46 D HN -0.510 8.144 8.370 0.516 0.026 0.486 47 F N -0.696 119.267 119.950 0.020 0.000 2.163 47 F HA -0.189 4.332 4.527 0.015 0.015 0.297 47 F C 2.147 177.966 175.800 0.031 0.000 1.094 47 F CA 2.499 60.514 58.000 0.026 0.000 1.290 47 F CB -0.084 38.942 39.000 0.043 0.000 1.017 47 F HN -0.829 7.883 8.300 0.687 0.000 0.483 48 M N -1.339 118.405 119.600 0.239 0.000 2.260 48 M HA -0.443 4.141 4.480 0.172 0.000 0.261 48 M C 1.247 177.629 176.300 0.136 0.000 1.066 48 M CA 3.810 59.211 55.300 0.168 0.000 1.082 48 M CB -0.682 32.003 32.600 0.142 0.000 1.388 48 M HN 0.117 8.456 8.290 0.268 0.111 0.419 49 Q N -1.387 118.456 119.800 0.072 0.000 2.482 49 Q HA -0.190 4.258 4.340 0.044 -0.082 0.209 49 Q C 0.627 176.623 176.000 -0.007 0.000 0.961 49 Q CA 0.446 56.260 55.803 0.019 0.000 0.945 49 Q CB 0.226 28.940 28.738 -0.041 0.000 1.012 49 Q HN -0.495 7.673 8.270 0.064 0.140 0.515 50 G N -3.035 105.767 108.800 0.004 0.000 2.155 50 G HA2 -0.166 3.796 3.960 0.004 0.000 0.130 50 G HA3 -0.166 3.769 3.960 -0.041 0.000 0.130 50 G C -0.415 174.423 174.900 -0.104 0.000 1.027 50 G CA -0.301 44.781 45.100 -0.030 0.000 0.705 50 G HN 0.252 8.352 8.290 0.042 0.215 0.496 51 G N -0.303 108.389 108.800 -0.180 0.000 3.518 51 G HA2 0.025 3.756 3.960 -0.381 0.000 0.273 51 G HA3 0.025 3.572 3.960 -0.687 0.000 0.273 51 G C -0.246 174.257 174.900 -0.663 0.000 1.199 51 G CA -0.881 43.925 45.100 -0.489 0.000 0.899 51 G HN -0.167 7.932 8.290 -0.089 0.137 0.533 52 G N 0.043 108.743 108.800 -0.166 0.000 2.215 52 G HA2 -0.305 3.683 3.960 0.046 0.000 0.198 52 G HA3 -0.305 3.678 3.960 0.038 0.000 0.198 52 G C 0.293 175.390 174.900 0.328 0.000 1.047 52 G CA -0.261 44.875 45.100 0.059 0.000 0.747 52 G HN -0.233 7.906 8.290 -0.087 0.099 0.495 53 S N -0.261 115.590 115.700 0.251 0.000 2.419 53 S HA -0.184 4.480 4.470 0.324 0.000 0.233 53 S C 1.231 175.930 174.600 0.165 0.000 1.016 53 S CA 2.400 60.747 58.200 0.246 0.000 0.974 53 S CB -0.032 63.278 63.200 0.184 0.000 0.786 53 S HN -0.561 7.842 8.310 0.155 0.000 0.492 54 G N 0.490 109.372 108.800 0.137 0.000 3.101 54 G HA2 0.028 4.047 3.960 0.098 0.000 0.272 54 G HA3 0.028 4.044 3.960 0.092 0.000 0.272 54 G C -0.608 174.351 174.900 0.099 0.000 0.801 54 G CA -0.388 44.775 45.100 0.105 0.000 1.978 54 G HN -0.081 8.255 8.290 0.132 0.034 0.591 55 G N 3.162 112.019 108.800 0.095 0.000 3.468 55 G HA2 -0.116 4.142 3.960 0.056 0.000 0.219 55 G HA3 -0.116 3.895 3.960 0.085 0.000 0.219 55 G C 0.059 174.994 174.900 0.058 0.000 0.968 55 G CA 0.730 45.875 45.100 0.076 0.000 0.851 55 G HN -0.226 8.072 8.290 0.095 0.049 0.524 56 K N 0.858 121.299 120.400 0.067 0.000 2.099 56 K HA -0.021 4.266 4.320 -0.055 0.000 0.203 56 K C 1.002 177.578 176.600 -0.039 0.000 1.047 56 K CA 2.031 58.294 56.287 -0.039 0.000 0.963 56 K CB -0.159 32.219 32.500 -0.203 0.000 0.759 56 K HN -0.821 7.502 8.250 0.121 0.000 0.451 57 L N 0.140 121.371 121.223 0.014 0.000 2.549 57 L HA -0.293 4.081 4.340 0.057 0.000 0.230 57 L C 1.132 178.034 176.870 0.053 0.000 1.162 57 L CA 2.538 57.407 54.840 0.049 0.000 0.834 57 L CB -0.324 41.773 42.059 0.064 0.000 0.947 57 L HN -0.558 7.698 8.230 0.044 0.000 0.452 58 Q N -2.880 116.935 119.800 0.024 0.000 2.107 58 Q HA -0.192 4.163 4.340 0.025 0.000 0.195 58 Q C 1.258 177.251 176.000 -0.011 0.000 0.964 58 Q CA 1.939 57.750 55.803 0.013 0.000 0.833 58 Q CB -0.490 28.254 28.738 0.010 0.000 0.910 58 Q HN -0.078 8.131 8.270 0.020 0.073 0.465 59 E N -0.489 119.697 120.200 -0.022 0.000 2.250 59 E HA -0.128 4.194 4.350 -0.046 0.000 0.192 59 E C 1.512 178.075 176.600 -0.062 0.000 0.986 59 E CA 1.566 57.940 56.400 -0.042 0.000 0.849 59 E CB -0.330 29.348 29.700 -0.035 0.000 0.797 59 E HN -0.286 8.065 8.360 -0.015 0.000 0.482 60 M N -1.309 118.257 119.600 -0.057 0.000 2.288 60 M HA -0.084 4.344 4.480 -0.086 0.000 0.266 60 M C 2.256 178.549 176.300 -0.011 0.000 1.072 60 M CA 2.036 57.299 55.300 -0.061 0.000 1.132 60 M CB 0.801 33.343 32.600 -0.098 0.000 1.386 60 M HN 0.200 8.358 8.290 -0.046 0.105 0.432 61 M N -1.449 118.168 119.600 0.029 0.000 2.149 61 M HA -0.412 4.382 4.480 0.523 0.000 0.261 61 M C 1.312 177.238 176.300 -0.622 0.000 1.064 61 M CA 3.915 59.237 55.300 0.038 0.000 1.102 61 M CB -1.159 31.559 32.600 0.197 0.000 1.369 61 M HN -0.331 7.872 8.290 0.028 0.104 0.408 62 K N -1.478 118.708 120.400 -0.357 0.000 2.362 62 K HA -0.301 3.713 4.320 -0.509 0.000 0.200 62 K C 2.001 178.416 176.600 -0.309 0.000 1.046 62 K CA 2.564 58.627 56.287 -0.373 0.000 0.952 62 K CB -0.354 32.028 32.500 -0.198 0.000 0.753 62 K HN 0.014 8.138 8.250 -0.194 0.010 0.466 63 E N -1.130 118.946 120.200 -0.207 0.000 2.216 63 E HA -0.203 4.168 4.350 0.035 0.000 0.192 63 E C 1.588 178.193 176.600 0.008 0.000 0.988 63 E CA 2.181 58.554 56.400 -0.045 0.000 0.834 63 E CB 0.128 29.795 29.700 -0.055 0.000 0.772 63 E HN -0.006 8.031 8.360 -0.190 0.208 0.479 64 F N -2.544 117.410 119.950 0.007 0.000 2.317 64 F HA 0.031 4.565 4.527 0.011 0.000 0.293 64 F C 1.501 177.298 175.800 -0.005 0.000 1.085 64 F CA 0.555 58.558 58.000 0.005 0.000 1.390 64 F CB -0.568 38.436 39.000 0.007 0.000 1.077 64 F HN -0.657 7.323 8.300 -0.302 0.138 0.517 65 Q N -0.527 118.942 119.800 -0.551 0.000 2.172 65 Q HA -0.312 4.055 4.340 0.045 0.000 0.200 65 Q C 2.221 178.128 176.000 -0.155 0.000 0.964 65 Q CA 2.550 58.182 55.803 -0.285 0.000 0.855 65 Q CB -0.131 28.288 28.738 -0.532 0.000 0.918 65 Q HN -0.492 7.012 8.270 -1.277 0.000 0.444 66 Q N -0.424 119.272 119.800 -0.173 0.000 2.181 66 Q HA -0.326 3.934 4.340 -0.133 0.000 0.205 66 Q C 1.758 177.687 176.000 -0.118 0.000 0.980 66 Q CA 3.354 59.080 55.803 -0.128 0.000 0.862 66 Q CB -0.085 28.591 28.738 -0.104 0.000 0.905 66 Q HN -0.599 7.512 8.270 -0.232 0.020 0.429 67 V N -1.055 118.813 119.914 -0.077 0.000 2.287 67 V HA -0.426 3.583 4.120 -0.185 0.000 0.248 67 V C 2.036 178.066 176.094 -0.108 0.000 1.053 67 V CA 4.365 66.601 62.300 -0.106 0.000 1.027 67 V CB -0.331 31.476 31.823 -0.027 0.000 0.646 67 V HN -0.706 7.445 8.190 -0.031 0.020 0.447 68 L N -3.285 117.920 121.223 -0.030 0.000 2.456 68 L HA -0.327 4.025 4.340 0.021 0.000 0.224 68 L C 1.387 178.251 176.870 -0.009 0.000 1.148 68 L CA 2.897 57.740 54.840 0.004 0.000 0.825 68 L CB -0.750 41.333 42.059 0.039 0.000 0.937 68 L HN -0.543 7.608 8.230 0.001 0.080 0.450 69 D N 0.341 120.708 120.400 -0.054 0.000 2.075 69 D HA -0.342 4.281 4.640 -0.028 0.000 0.196 69 D C 2.057 178.347 176.300 -0.017 0.000 0.985 69 D CA 4.041 58.013 54.000 -0.048 0.000 0.834 69 D CB -0.231 40.520 40.800 -0.082 0.000 0.987 69 D HN -0.289 7.820 8.370 -0.079 0.213 0.452 70 E N -0.787 119.352 120.200 -0.102 0.000 2.171 70 E HA -0.350 4.018 4.350 0.030 0.000 0.197 70 E C 1.008 177.698 176.600 0.151 0.000 0.997 70 E CA 2.277 58.606 56.400 -0.118 0.000 0.810 70 E CB -0.245 29.129 29.700 -0.543 0.000 0.738 70 E HN -0.702 7.557 8.360 -0.167 0.000 0.467 71 L N -3.492 117.795 121.223 0.106 0.000 1.982 71 L HA -0.179 4.665 4.340 0.839 0.000 0.206 71 L C 1.705 178.777 176.870 0.338 0.000 1.078 71 L CA 2.730 57.802 54.840 0.387 0.000 0.749 71 L CB 0.260 42.439 42.059 0.200 0.000 0.894 71 L HN -0.835 7.252 8.230 -0.048 0.114 0.436 72 N N -0.951 117.855 118.700 0.176 0.000 2.247 72 N HA -0.370 4.452 4.740 0.136 0.000 0.189 72 N C 2.854 178.423 175.510 0.099 0.000 1.009 72 N CA 2.884 56.007 53.050 0.122 0.000 0.872 72 N CB -0.379 38.143 38.487 0.059 0.000 0.980 72 N HN 0.654 8.982 8.380 0.123 0.126 0.436 73 N N -1.882 116.881 118.700 0.105 0.000 2.383 73 N HA -0.037 4.667 4.740 -0.059 0.000 0.192 73 N C -0.203 175.193 175.510 -0.189 0.000 1.141 73 N CA 1.083 54.115 53.050 -0.029 0.000 0.851 73 N CB 0.746 39.211 38.487 -0.036 0.000 0.976 73 N HN -0.213 8.216 8.380 0.151 0.042 0.465 74 H N -2.603 116.608 119.070 0.235 0.000 3.204 74 H HA 0.090 4.735 4.556 0.148 0.000 0.240 74 H C -1.698 173.689 175.328 0.098 0.000 1.259 74 H CA -0.612 55.561 56.048 0.209 0.000 0.991 74 H CB 1.304 31.281 29.762 0.359 0.000 2.583 74 H HN 0.291 8.543 8.280 0.301 0.209 0.638 75 L N 2.326 123.648 121.223 0.165 0.000 2.843 75 L HA -0.120 4.569 4.340 0.131 -0.271 0.296 75 L C 0.594 177.481 176.870 0.028 0.000 1.228 75 L CA 0.655 55.558 54.840 0.106 0.000 1.188 75 L CB -2.151 39.967 42.059 0.099 0.000 1.475 75 L HN -0.200 8.113 8.230 0.140 0.000 0.433 76 Q N 3.506 123.280 119.800 -0.044 0.000 2.212 76 Q HA -0.024 4.257 4.340 -0.098 0.000 0.199 76 Q C 0.653 176.596 176.000 -0.094 0.000 0.950 76 Q CA 1.804 57.529 55.803 -0.129 0.000 0.863 76 Q CB 0.588 29.127 28.738 -0.332 0.000 0.944 76 Q HN 0.302 8.529 8.270 -0.052 0.012 0.465 77 G N -1.039 107.723 108.800 -0.064 0.000 2.518 77 G HA2 -0.001 3.925 3.960 -0.056 0.000 0.213 77 G HA3 -0.001 3.943 3.960 -0.027 0.000 0.213 77 G C -0.788 174.111 174.900 -0.002 0.000 1.226 77 G CA -0.019 45.059 45.100 -0.037 0.000 0.822 77 G HN -0.731 7.525 8.290 -0.056 0.000 0.546 78 G N -0.110 108.711 108.800 0.035 0.000 2.455 78 G HA2 0.156 4.143 3.960 0.045 0.000 0.298 78 G HA3 0.156 4.154 3.960 0.064 0.000 0.298 78 G C -0.535 174.432 174.900 0.111 0.000 1.349 78 G CA 0.154 45.291 45.100 0.062 0.000 1.220 78 G HN -0.576 7.863 8.290 0.047 -0.121 0.598 79 K N 6.490 126.950 120.400 0.100 0.000 2.242 79 K HA -0.496 3.923 4.320 0.165 0.000 0.206 79 K C 0.527 177.243 176.600 0.193 0.000 1.045 79 K CA 2.918 59.289 56.287 0.140 0.000 0.930 79 K CB -0.677 31.883 32.500 0.099 0.000 0.726 79 K HN 0.423 8.713 8.250 0.067 0.000 0.462 80 H N 0.143 119.243 119.070 0.051 0.000 2.431 80 H HA -0.285 4.314 4.556 0.070 0.000 0.297 80 H C 1.574 177.021 175.328 0.197 0.000 1.115 80 H CA 3.351 59.456 56.048 0.096 0.000 1.277 80 H CB -0.743 29.051 29.762 0.052 0.000 1.372 80 H HN 0.070 8.422 8.280 0.182 0.037 0.516 81 T N 0.285 115.031 114.554 0.320 0.000 2.590 81 T HA -0.299 4.193 4.350 0.236 0.000 0.257 81 T C 1.856 176.720 174.700 0.273 0.000 1.080 81 T CA 4.755 67.005 62.100 0.250 0.000 1.180 81 T CB -0.247 68.721 68.868 0.166 0.000 0.865 81 T HN 0.016 8.262 8.240 0.253 0.146 0.403 82 V N 1.832 121.884 119.914 0.230 0.000 2.317 82 V HA -0.682 3.545 4.120 0.177 0.000 0.251 82 V C 1.481 177.690 176.094 0.191 0.000 1.065 82 V CA 4.810 67.227 62.300 0.196 0.000 1.049 82 V CB -0.408 31.518 31.823 0.172 0.000 0.651 82 V HN -0.037 8.281 8.190 0.212 0.000 0.450 83 H N 0.256 119.390 119.070 0.108 0.000 2.357 83 H HA -0.347 4.490 4.556 0.012 -0.274 0.296 83 H C 2.840 178.181 175.328 0.023 0.000 1.108 83 H CA 4.369 60.438 56.048 0.036 0.000 1.273 83 H CB -0.020 29.728 29.762 -0.024 0.000 1.367 83 H HN 0.781 9.151 8.280 0.358 0.125 0.498 84 H N -1.787 117.391 119.070 0.180 0.000 2.470 84 H HA -0.095 4.524 4.556 0.106 0.000 0.289 84 H C 2.137 177.516 175.328 0.085 0.000 1.033 84 H CA 3.652 59.777 56.048 0.129 0.000 1.331 84 H CB 0.214 30.075 29.762 0.165 0.000 1.414 84 H HN -0.104 8.324 8.280 0.436 0.113 0.545 85 I N -2.700 117.989 120.570 0.199 0.000 2.585 85 I HA -0.166 4.082 4.170 0.131 0.000 0.254 85 I C 0.745 176.910 176.117 0.080 0.000 1.129 85 I CA 2.782 64.163 61.300 0.134 0.000 1.455 85 I CB 0.180 38.264 38.000 0.141 0.000 1.111 85 I HN -0.852 7.332 8.210 0.224 0.160 0.433 86 E N 1.071 121.299 120.200 0.046 0.000 2.072 86 E HA -0.349 4.020 4.350 0.031 0.000 0.190 86 E C 2.567 179.150 176.600 -0.028 0.000 0.982 86 E CA 3.067 59.465 56.400 -0.002 0.000 0.803 86 E CB -1.064 28.599 29.700 -0.061 0.000 0.755 86 E HN 0.955 9.214 8.360 0.058 0.136 0.453 87 Q N -1.955 117.807 119.800 -0.064 0.000 2.226 87 Q HA -0.254 4.045 4.340 -0.069 0.000 0.204 87 Q C 1.603 177.596 176.000 -0.011 0.000 0.975 87 Q CA 2.807 58.571 55.803 -0.065 0.000 0.866 87 Q CB -0.250 28.419 28.738 -0.116 0.000 0.915 87 Q HN -0.298 7.927 8.270 -0.075 0.000 0.440 88 N N -2.188 116.520 118.700 0.012 0.000 2.182 88 N HA -0.112 4.633 4.740 0.009 0.000 0.186 88 N C 1.253 176.778 175.510 0.025 0.000 1.036 88 N CA 2.229 55.292 53.050 0.022 0.000 0.850 88 N CB 0.195 38.710 38.487 0.046 0.000 1.010 88 N HN -0.781 7.485 8.380 0.020 0.127 0.432 89 I N 0.267 120.859 120.570 0.037 0.000 2.179 89 I HA -0.488 3.648 4.170 -0.057 0.000 0.242 89 I C 1.429 177.613 176.117 0.112 0.000 1.088 89 I CA 4.655 65.977 61.300 0.037 0.000 1.357 89 I CB 0.425 38.492 38.000 0.112 0.000 1.051 89 I HN 0.531 8.633 8.210 0.048 0.136 0.409 90 K N -0.642 119.817 120.400 0.099 0.000 2.209 90 K HA -0.304 4.045 4.320 0.048 0.000 0.204 90 K C 1.144 177.843 176.600 0.164 0.000 1.048 90 K CA 2.353 58.667 56.287 0.046 0.000 0.940 90 K CB -0.261 32.207 32.500 -0.054 0.000 0.729 90 K HN 0.061 8.221 8.250 0.061 0.127 0.451 91 E N -4.115 116.202 120.200 0.195 0.000 2.479 91 E HA -0.051 4.623 4.350 0.539 0.000 0.193 91 E C 0.488 177.239 176.600 0.251 0.000 1.049 91 E CA 0.672 57.250 56.400 0.298 0.000 0.870 91 E CB -0.331 29.443 29.700 0.123 0.000 0.944 91 E HN -0.333 7.955 8.360 0.108 0.137 0.492 92 I N 0.223 120.894 120.570 0.167 0.000 2.333 92 I HA -0.323 3.843 4.170 -0.007 0.000 0.246 92 I C 0.879 177.049 176.117 0.087 0.000 1.106 92 I CA 1.969 63.279 61.300 0.017 0.000 1.411 92 I CB 0.208 38.088 38.000 -0.201 0.000 1.082 92 I HN -0.068 7.995 8.210 0.155 0.240 0.420 93 F N -0.152 119.771 119.950 -0.045 0.000 2.236 93 F HA -0.442 4.110 4.527 0.041 0.000 0.302 93 F C 1.088 176.919 175.800 0.052 0.000 1.073 93 F CA 2.997 61.041 58.000 0.073 0.000 1.336 93 F CB -1.644 37.512 39.000 0.261 0.000 1.040 93 F HN -0.666 7.921 8.300 0.478 0.000 0.507 94 H N 1.643 120.436 119.070 -0.463 0.000 2.253 94 H HA -0.407 3.452 4.556 -1.162 0.000 0.299 94 H C 2.037 177.240 175.328 -0.208 0.000 1.064 94 H CA 4.639 60.339 56.048 -0.580 0.000 1.264 94 H CB 0.148 29.844 29.762 -0.110 0.000 1.371 94 H HN -0.216 8.155 8.280 0.389 0.143 0.493 95 H N -1.964 117.087 119.070 -0.033 0.000 2.543 95 H HA -0.201 4.308 4.556 -0.080 0.000 0.286 95 H C 1.412 176.674 175.328 -0.111 0.000 1.037 95 H CA 2.698 58.703 56.048 -0.072 0.000 1.250 95 H CB -0.563 29.171 29.762 -0.047 0.000 1.373 95 H HN -0.483 7.958 8.280 0.269 0.000 0.580 96 L N -0.516 120.693 121.223 -0.024 0.000 2.115 96 L HA -0.244 4.072 4.340 -0.039 0.000 0.200 96 L C 1.957 178.766 176.870 -0.102 0.000 1.094 96 L CA 2.682 57.491 54.840 -0.052 0.000 0.769 96 L CB -0.081 41.969 42.059 -0.016 0.000 0.931 96 L HN -0.244 7.845 8.230 -0.037 0.119 0.455 97 E N -1.810 118.281 120.200 -0.182 0.000 2.333 97 E HA -0.285 3.989 4.350 -0.126 0.000 0.198 97 E C 2.050 178.525 176.600 -0.209 0.000 1.007 97 E CA 2.531 58.802 56.400 -0.215 0.000 0.845 97 E CB -0.724 28.771 29.700 -0.341 0.000 0.766 97 E HN 0.653 8.735 8.360 -0.249 0.129 0.507 98 E N -1.613 118.474 120.200 -0.187 0.000 2.442 98 E HA -0.119 4.191 4.350 -0.066 0.000 0.195 98 E C 1.602 178.110 176.600 -0.153 0.000 1.030 98 E CA 1.034 57.362 56.400 -0.121 0.000 0.869 98 E CB -0.082 29.560 29.700 -0.097 0.000 0.857 98 E HN 0.105 8.364 8.360 -0.199 -0.019 0.505 99 L N 0.198 121.303 121.223 -0.197 0.000 2.071 99 L HA -0.146 3.888 4.340 -0.510 0.000 0.201 99 L C 1.136 177.869 176.870 -0.229 0.000 1.076 99 L CA 3.039 57.676 54.840 -0.339 0.000 0.755 99 L CB 0.312 42.191 42.059 -0.298 0.000 0.915 99 L HN -0.135 7.803 8.230 -0.161 0.195 0.445 100 V N -4.659 115.215 119.914 -0.065 0.000 2.490 100 V HA -0.421 3.742 4.120 0.073 0.000 0.250 100 V C 1.227 177.386 176.094 0.108 0.000 1.061 100 V CA 3.334 65.661 62.300 0.046 0.000 1.064 100 V CB 0.074 31.937 31.823 0.068 0.000 0.670 100 V HN -0.616 7.535 8.190 -0.065 0.000 0.461 101 H N -1.975 117.062 119.070 -0.055 0.000 2.357 101 H HA -0.108 4.439 4.556 -0.015 0.000 0.301 101 H C 0.603 175.913 175.328 -0.029 0.000 1.082 101 H CA 1.661 57.687 56.048 -0.037 0.000 1.342 101 H CB 0.403 30.134 29.762 -0.052 0.000 1.389 101 H HN -0.651 7.670 8.280 0.105 0.023 0.511 102 R N 0.000 120.513 120.500 0.022 0.000 2.786 102 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 102 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 102 R CB 0.000 30.249 30.300 -0.085 0.000 0.687 102 R HN 0.000 8.188 8.270 -0.000 0.082 0.535