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 2f77_1_X DATA FIRST_RESID 1 DATA SEQUENCE MGQELSQHER YVEQLKQALK TRGVKVKYAD LLKFFDFVKD TCPWFPQEGT DATA SEQUENCE IDIKFWRRVG DCFQDYYNTF GPEKVPVTAF SYWNLIKELI DKKEVNPQVM 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 4.613 4.480 0.222 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.380 55.300 0.133 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 G N 0.767 109.598 108.800 0.052 0.000 2.159 2 G HA2 -0.235 3.741 3.960 0.027 0.000 0.256 2 G HA3 -0.235 3.749 3.960 0.040 0.000 0.256 2 G C -1.428 173.497 174.900 0.043 0.000 0.977 2 G CA 0.125 45.249 45.100 0.039 0.000 0.652 2 G HN 0.042 8.353 8.290 0.036 0.000 0.531 3 Q N -0.963 118.869 119.800 0.054 0.000 2.394 3 Q HA 0.244 4.609 4.340 0.042 0.000 0.273 3 Q C -1.001 175.027 176.000 0.048 0.000 1.089 3 Q CA -0.995 54.840 55.803 0.053 0.000 0.812 3 Q CB 2.210 30.990 28.738 0.070 0.000 1.353 3 Q HN -0.151 8.101 8.270 0.064 0.056 0.438 4 E N 2.081 122.304 120.200 0.039 0.000 2.452 4 E HA -0.165 4.201 4.350 0.027 0.000 0.261 4 E C -1.066 175.561 176.600 0.044 0.000 0.987 4 E CA 0.555 56.975 56.400 0.034 0.000 0.926 4 E CB 0.609 30.326 29.700 0.029 0.000 0.934 4 E HN 0.295 8.677 8.360 0.036 0.000 0.452 5 L N 3.805 125.052 121.223 0.039 0.000 2.282 5 L HA 0.020 4.634 4.340 0.070 -0.232 0.287 5 L C -0.067 176.833 176.870 0.051 0.000 1.075 5 L CA -1.038 53.833 54.840 0.051 0.000 0.839 5 L CB 0.202 42.282 42.059 0.035 0.000 1.219 5 L HN 0.278 8.525 8.230 0.029 0.000 0.434 6 S N 4.292 120.029 115.700 0.061 0.000 2.645 6 S HA 0.075 4.576 4.470 0.051 0.000 0.266 6 S C 0.825 175.474 174.600 0.081 0.000 1.258 6 S CA -1.304 56.935 58.200 0.064 0.000 0.990 6 S CB 1.302 64.542 63.200 0.066 0.000 0.967 6 S HN -0.581 7.952 8.310 0.066 -0.184 0.556 7 Q N 0.999 120.848 119.800 0.083 0.000 2.112 7 Q HA -0.379 4.012 4.340 0.085 0.000 0.206 7 Q C 2.236 178.315 176.000 0.132 0.000 0.987 7 Q CA 4.203 60.064 55.803 0.096 0.000 0.858 7 Q CB -0.358 28.430 28.738 0.082 0.000 0.905 7 Q HN 0.682 8.994 8.270 0.070 0.000 0.420 8 H N -0.788 118.307 119.070 0.041 0.000 2.326 8 H HA -0.236 4.357 4.556 0.062 0.000 0.301 8 H C 1.928 177.304 175.328 0.079 0.000 1.081 8 H CA 3.463 59.536 56.048 0.042 0.000 1.334 8 H CB -0.118 29.625 29.762 -0.032 0.000 1.385 8 H HN 0.127 8.520 8.280 0.198 0.006 0.504 9 E N -0.994 119.234 120.200 0.047 0.000 2.110 9 E HA -0.399 3.905 4.350 -0.077 0.000 0.193 9 E C 2.637 179.280 176.600 0.072 0.000 0.988 9 E CA 2.974 59.384 56.400 0.017 0.000 0.804 9 E CB -0.190 29.557 29.700 0.078 0.000 0.745 9 E HN -0.633 7.739 8.360 0.131 0.067 0.458 10 R N -1.094 119.455 120.500 0.082 0.000 2.092 10 R HA -0.242 4.145 4.340 0.079 0.000 0.231 10 R C 2.193 178.544 176.300 0.085 0.000 1.119 10 R CA 3.241 59.391 56.100 0.083 0.000 0.970 10 R CB 0.018 30.362 30.300 0.074 0.000 0.864 10 R HN 0.284 8.510 8.270 0.082 0.093 0.440 11 Y N 1.376 121.657 120.300 -0.032 0.000 2.181 11 Y HA -0.342 4.211 4.550 0.005 0.000 0.288 11 Y C 1.747 177.644 175.900 -0.005 0.000 1.146 11 Y CA 3.253 61.335 58.100 -0.031 0.000 1.164 11 Y CB -0.043 38.371 38.460 -0.077 0.000 0.982 11 Y HN -0.502 7.778 8.280 0.166 0.100 0.515 12 V N -1.565 118.380 119.914 0.051 0.000 2.332 12 V HA -0.659 3.514 4.120 0.088 0.000 0.248 12 V C 1.641 177.773 176.094 0.063 0.000 1.055 12 V CA 4.771 67.121 62.300 0.084 0.000 1.038 12 V CB -0.694 31.246 31.823 0.196 0.000 0.651 12 V HN -0.556 7.673 8.190 0.064 0.000 0.450 13 E N -0.240 120.043 120.200 0.139 0.000 2.058 13 E HA -0.502 4.069 4.350 0.370 0.000 0.194 13 E C 2.068 178.688 176.600 0.033 0.000 0.997 13 E CA 3.523 60.038 56.400 0.192 0.000 0.801 13 E CB -0.454 29.331 29.700 0.141 0.000 0.746 13 E HN -0.631 7.815 8.360 0.143 0.000 0.450 14 Q N -0.299 119.456 119.800 -0.076 0.000 2.124 14 Q HA -0.265 4.280 4.340 -0.068 -0.246 0.202 14 Q C 2.690 178.583 176.000 -0.177 0.000 0.977 14 Q CA 2.668 58.392 55.803 -0.131 0.000 0.850 14 Q CB 0.086 28.711 28.738 -0.187 0.000 0.901 14 Q HN -0.638 7.579 8.270 -0.088 0.000 0.429 15 L N 0.169 121.220 121.223 -0.287 0.000 2.046 15 L HA -0.278 3.929 4.340 -0.222 0.000 0.208 15 L C 1.321 178.154 176.870 -0.062 0.000 1.077 15 L CA 2.937 57.648 54.840 -0.214 0.000 0.747 15 L CB -0.392 41.538 42.059 -0.215 0.000 0.896 15 L HN 0.002 7.913 8.230 -0.381 0.091 0.432 16 K N -1.241 119.157 120.400 -0.003 0.000 2.103 16 K HA -0.488 3.859 4.320 0.044 0.000 0.207 16 K C 2.093 178.711 176.600 0.029 0.000 1.048 16 K CA 3.467 59.783 56.287 0.049 0.000 0.930 16 K CB -0.331 32.244 32.500 0.125 0.000 0.716 16 K HN 0.190 8.364 8.250 0.004 0.078 0.444 17 Q N -1.346 118.461 119.800 0.013 0.000 2.096 17 Q HA -0.443 3.908 4.340 0.018 0.000 0.204 17 Q C 2.368 178.363 176.000 -0.008 0.000 0.982 17 Q CA 3.188 58.994 55.803 0.005 0.000 0.850 17 Q CB -0.290 28.443 28.738 -0.008 0.000 0.901 17 Q HN -0.503 7.669 8.270 0.004 0.100 0.422 18 A N -0.267 122.540 122.820 -0.023 0.000 1.933 18 A HA -0.231 4.079 4.320 -0.018 0.000 0.218 18 A C 1.856 179.430 177.584 -0.017 0.000 1.175 18 A CA 2.761 54.785 52.037 -0.022 0.000 0.628 18 A CB -0.491 18.490 19.000 -0.031 0.000 0.814 18 A HN -0.621 7.506 8.150 -0.038 0.000 0.444 19 L N -2.832 118.382 121.223 -0.016 0.000 2.083 19 L HA -0.529 3.794 4.340 -0.029 0.000 0.209 19 L C 2.383 179.244 176.870 -0.014 0.000 1.083 19 L CA 2.920 57.749 54.840 -0.020 0.000 0.752 19 L CB -0.601 41.448 42.059 -0.016 0.000 0.899 19 L HN -0.197 7.927 8.230 -0.014 0.097 0.433 20 K N -1.725 118.674 120.400 -0.001 0.000 2.063 20 K HA -0.241 4.312 4.320 0.004 -0.230 0.208 20 K C 3.361 179.958 176.600 -0.005 0.000 1.048 20 K CA 3.012 59.300 56.287 0.003 0.000 0.928 20 K CB -0.039 32.469 32.500 0.014 0.000 0.713 20 K HN -0.070 8.091 8.250 0.006 0.092 0.442 21 T N -2.788 111.761 114.554 -0.008 0.000 2.833 21 T HA -0.235 4.110 4.350 -0.008 0.000 0.269 21 T C 1.256 175.947 174.700 -0.015 0.000 1.054 21 T CA 2.643 64.737 62.100 -0.010 0.000 1.135 21 T CB -0.083 68.779 68.868 -0.010 0.000 0.869 21 T HN -0.452 7.701 8.240 -0.007 0.082 0.466 22 R N -1.393 119.095 120.500 -0.020 0.000 2.235 22 R HA -0.087 4.238 4.340 -0.026 0.000 0.213 22 R C 0.077 176.358 176.300 -0.031 0.000 1.059 22 R CA 0.036 56.119 56.100 -0.028 0.000 0.997 22 R CB 0.016 30.294 30.300 -0.036 0.000 0.884 22 R HN -0.663 7.468 8.270 -0.020 0.128 0.462 23 G N -1.422 107.362 108.800 -0.027 0.000 2.468 23 G HA2 -0.285 3.663 3.960 -0.020 0.000 0.143 23 G HA3 -0.285 3.656 3.960 -0.032 0.000 0.143 23 G C -1.328 173.552 174.900 -0.034 0.000 1.065 23 G CA -0.551 44.532 45.100 -0.028 0.000 0.776 23 G HN -0.356 7.743 8.290 -0.022 0.178 0.486 24 V N -0.097 119.801 119.914 -0.026 0.000 2.540 24 V HA 0.115 4.209 4.120 -0.043 0.000 0.302 24 V C -1.276 174.820 176.094 0.003 0.000 1.035 24 V CA -0.727 61.557 62.300 -0.027 0.000 0.873 24 V CB 2.672 34.472 31.823 -0.039 0.000 0.992 24 V HN -0.687 7.492 8.190 -0.018 0.000 0.428 25 K N 8.248 128.656 120.400 0.013 0.000 2.626 25 K HA 0.348 4.694 4.320 0.043 0.000 0.223 25 K C -1.850 174.789 176.600 0.065 0.000 0.992 25 K CA -0.857 55.453 56.287 0.037 0.000 1.024 25 K CB 0.488 33.004 32.500 0.027 0.000 1.225 25 K HN 0.346 8.595 8.250 -0.001 0.000 0.498 26 V N -2.519 117.454 119.914 0.098 0.000 3.130 26 V HA 0.278 4.477 4.120 0.131 0.000 0.310 26 V C -1.738 174.434 176.094 0.130 0.000 1.158 26 V CA -3.131 59.257 62.300 0.145 0.000 1.029 26 V CB 2.474 34.457 31.823 0.266 0.000 1.057 26 V HN -0.195 8.053 8.190 0.096 0.000 0.436 27 K N 1.041 121.510 120.400 0.114 0.000 2.258 27 K HA -0.074 4.317 4.320 0.120 0.000 0.264 27 K C 0.885 177.552 176.600 0.111 0.000 1.007 27 K CA -0.016 56.335 56.287 0.107 0.000 0.941 27 K CB 0.597 33.145 32.500 0.079 0.000 0.966 27 K HN -0.250 8.223 8.250 0.116 -0.153 0.480 28 Y N 3.562 123.884 120.300 0.037 0.000 2.200 28 Y HA -0.387 4.196 4.550 0.056 0.000 0.290 28 Y C 1.128 177.045 175.900 0.028 0.000 1.137 28 Y CA 4.156 62.282 58.100 0.042 0.000 1.163 28 Y CB -0.247 38.239 38.460 0.043 0.000 0.988 28 Y HN 0.373 8.811 8.280 0.263 0.000 0.518 29 A N -2.629 120.259 122.820 0.114 0.000 1.986 29 A HA -0.353 4.010 4.320 0.071 0.000 0.220 29 A C 1.936 179.453 177.584 -0.112 0.000 1.171 29 A CA 3.041 55.096 52.037 0.030 0.000 0.640 29 A CB -1.503 17.535 19.000 0.063 0.000 0.811 29 A HN 0.352 8.619 8.150 0.195 0.000 0.451 30 D N -1.573 118.722 120.400 -0.176 0.000 2.144 30 D HA -0.255 4.193 4.640 -0.320 0.000 0.199 30 D C 2.033 177.958 176.300 -0.625 0.000 0.984 30 D CA 3.358 57.112 54.000 -0.409 0.000 0.834 30 D CB -0.579 39.962 40.800 -0.432 0.000 0.955 30 D HN -0.697 7.490 8.370 -0.097 0.124 0.465 31 L N -1.015 119.929 121.223 -0.465 0.000 2.017 31 L HA -0.284 3.864 4.340 -0.320 0.000 0.208 31 L C 2.121 178.992 176.870 0.002 0.000 1.073 31 L CA 2.955 57.624 54.840 -0.285 0.000 0.745 31 L CB -0.707 41.171 42.059 -0.303 0.000 0.894 31 L HN -0.349 7.535 8.230 -0.387 0.114 0.432 32 L N -2.340 118.850 121.223 -0.054 0.000 2.046 32 L HA -0.467 4.095 4.340 0.371 0.000 0.208 32 L C 2.337 179.316 176.870 0.182 0.000 1.077 32 L CA 3.529 58.466 54.840 0.162 0.000 0.747 32 L CB -0.749 41.353 42.059 0.072 0.000 0.896 32 L HN -0.647 7.430 8.230 -0.255 0.000 0.432 33 K N -1.264 119.164 120.400 0.046 0.000 2.097 33 K HA -0.329 4.055 4.320 0.105 0.000 0.206 33 K C 2.436 179.114 176.600 0.130 0.000 1.049 33 K CA 3.129 59.456 56.287 0.066 0.000 0.933 33 K CB -0.346 32.145 32.500 -0.014 0.000 0.717 33 K HN -0.091 8.131 8.250 -0.046 0.000 0.442 34 F N 1.739 121.614 119.950 -0.125 0.000 2.095 34 F HA -0.411 4.166 4.527 0.083 0.000 0.298 34 F C 1.323 177.153 175.800 0.050 0.000 1.104 34 F CA 3.163 61.128 58.000 -0.058 0.000 1.232 34 F CB -0.150 38.720 39.000 -0.216 0.000 0.987 34 F HN -0.112 8.070 8.300 -0.025 0.103 0.475 35 F N -2.498 117.429 119.950 -0.038 0.000 2.126 35 F HA -0.492 3.848 4.527 -0.311 0.000 0.299 35 F C 1.986 177.749 175.800 -0.062 0.000 1.096 35 F CA 4.318 62.245 58.000 -0.122 0.000 1.255 35 F CB -0.690 38.338 39.000 0.046 0.000 0.997 35 F HN -0.652 7.736 8.300 0.145 0.000 0.479 36 D N -0.622 119.910 120.400 0.221 0.000 2.117 36 D HA -0.336 4.426 4.640 0.203 0.000 0.197 36 D C 2.245 178.638 176.300 0.154 0.000 0.987 36 D CA 3.340 57.456 54.000 0.193 0.000 0.829 36 D CB -0.480 40.434 40.800 0.191 0.000 0.961 36 D HN -0.502 7.949 8.370 0.257 0.074 0.460 37 F N 1.888 121.852 119.950 0.023 0.000 2.102 37 F HA -0.331 4.237 4.527 0.069 0.000 0.298 37 F C 2.025 177.835 175.800 0.016 0.000 1.105 37 F CA 3.078 61.106 58.000 0.047 0.000 1.239 37 F CB 0.455 39.526 39.000 0.119 0.000 0.991 37 F HN -0.089 8.378 8.300 0.278 0.000 0.474 38 V N -0.566 119.395 119.914 0.078 0.000 2.332 38 V HA -0.548 3.648 4.120 0.125 0.000 0.248 38 V C 2.734 178.726 176.094 -0.170 0.000 1.055 38 V CA 4.390 66.655 62.300 -0.058 0.000 1.038 38 V CB -0.501 31.157 31.823 -0.275 0.000 0.651 38 V HN -0.041 8.133 8.190 -0.026 0.000 0.450 39 K N 0.079 120.388 120.400 -0.153 0.000 2.147 39 K HA -0.328 3.803 4.320 -0.314 0.000 0.205 39 K C 1.948 178.368 176.600 -0.301 0.000 1.049 39 K CA 3.333 59.461 56.287 -0.265 0.000 0.936 39 K CB -0.231 32.122 32.500 -0.246 0.000 0.722 39 K HN -0.257 7.947 8.250 -0.077 0.000 0.446 40 D N -2.160 118.123 120.400 -0.196 0.000 2.312 40 D HA -0.086 4.662 4.640 0.026 -0.092 0.211 40 D C 1.209 177.301 176.300 -0.347 0.000 0.964 40 D CA 2.521 56.413 54.000 -0.181 0.000 0.877 40 D CB -0.501 40.143 40.800 -0.259 0.000 0.924 40 D HN -0.348 7.797 8.370 -0.161 0.128 0.515 41 T N 0.533 114.852 114.554 -0.391 0.000 2.635 41 T HA -0.355 3.709 4.350 -0.477 0.000 0.267 41 T C 0.808 175.319 174.700 -0.315 0.000 1.040 41 T CA 4.032 65.909 62.100 -0.373 0.000 1.156 41 T CB 0.181 68.900 68.868 -0.249 0.000 0.863 41 T HN -0.232 7.617 8.240 -0.345 0.183 0.430 42 C N -0.515 118.647 119.300 -0.230 0.000 2.503 42 C HA 0.220 4.683 4.460 0.006 0.000 0.344 42 C C -1.293 173.632 174.990 -0.109 0.000 1.610 42 C CA 0.462 59.414 59.018 -0.111 0.000 2.351 42 C CB -1.212 26.442 27.740 -0.143 0.000 2.044 42 C HN -0.411 7.658 8.230 -0.268 0.000 0.680 43 P HA -0.197 3.979 4.420 -0.406 0.000 0.217 43 P C -1.009 176.026 177.300 -0.442 0.000 1.162 43 P CA 1.769 64.541 63.100 -0.546 0.000 0.901 43 P CB 0.045 31.144 31.700 -1.001 0.000 0.793 44 W N -3.275 118.024 121.300 -0.002 0.000 2.499 44 W HA 0.157 4.859 4.660 0.070 0.000 0.320 44 W C -0.743 175.810 176.519 0.057 0.000 1.010 44 W CA -2.161 55.205 57.345 0.035 0.000 1.267 44 W CB -0.242 29.214 29.460 -0.006 0.000 1.316 44 W HN -0.529 7.492 8.180 -0.265 0.000 0.431 45 F N 4.123 124.155 119.950 0.138 0.000 2.134 45 F HA -0.147 4.454 4.527 -0.025 -0.089 0.299 45 F C -0.902 174.983 175.800 0.143 0.000 1.097 45 F CA 2.732 60.778 58.000 0.076 0.000 1.264 45 F CB -1.408 37.650 39.000 0.097 0.000 1.001 45 F HN 0.239 8.853 8.300 0.524 0.000 0.479 46 P HA -0.027 4.511 4.420 0.197 0.000 0.266 46 P C -1.802 175.556 177.300 0.097 0.000 1.195 46 P CA -0.147 63.061 63.100 0.180 0.000 0.768 46 P CB 0.313 32.085 31.700 0.119 0.000 0.838 47 Q N 0.566 120.400 119.800 0.058 0.000 2.205 47 Q HA 0.067 4.556 4.340 -0.009 -0.154 0.249 47 Q C -0.071 175.935 176.000 0.011 0.000 0.948 47 Q CA -1.210 54.604 55.803 0.018 0.000 0.895 47 Q CB 2.027 30.782 28.738 0.028 0.000 1.249 47 Q HN 0.031 8.340 8.270 0.065 0.000 0.458 48 E N 0.393 120.604 120.200 0.019 0.000 2.321 48 E HA 0.135 4.476 4.350 -0.015 0.000 0.281 48 E C -1.210 175.399 176.600 0.015 0.000 0.910 48 E CA -0.029 56.371 56.400 0.001 0.000 0.770 48 E CB 1.185 30.875 29.700 -0.017 0.000 1.225 48 E HN 0.430 8.816 8.360 0.044 0.000 0.417 49 G N 3.322 112.119 108.800 -0.006 0.000 2.629 49 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.686 49 G HA3 -0.183 3.787 3.960 0.016 0.000 0.686 49 G C -1.597 173.286 174.900 -0.028 0.000 1.232 49 G CA -0.791 44.307 45.100 -0.003 0.000 0.803 49 G HN -0.113 8.166 8.290 -0.019 0.000 0.638 50 T N 1.953 116.488 114.554 -0.032 0.000 2.845 50 T HA 0.131 4.431 4.350 -0.083 0.000 0.288 50 T C -1.084 173.579 174.700 -0.062 0.000 0.980 50 T CA 0.019 62.085 62.100 -0.057 0.000 1.071 50 T CB 0.907 69.752 68.868 -0.039 0.000 0.941 50 T HN -0.101 8.128 8.240 -0.019 0.000 0.487 51 I N 4.451 124.953 120.570 -0.113 0.000 2.359 51 I HA 0.043 4.189 4.170 -0.040 0.000 0.294 51 I C -1.580 174.539 176.117 0.003 0.000 0.987 51 I CA -1.748 59.500 61.300 -0.087 0.000 1.225 51 I CB 2.557 40.388 38.000 -0.282 0.000 1.366 51 I HN 0.245 8.359 8.210 -0.161 0.000 0.466 52 D N 7.657 128.112 120.400 0.091 0.000 2.350 52 D HA 0.095 4.789 4.640 0.090 0.000 0.249 52 D C 1.063 177.513 176.300 0.250 0.000 1.119 52 D CA -0.320 53.766 54.000 0.143 0.000 0.886 52 D CB 1.180 42.072 40.800 0.153 0.000 1.195 52 D HN 0.164 8.584 8.370 0.083 0.000 0.437 53 I N 3.292 123.991 120.570 0.214 0.000 2.394 53 I HA -0.518 3.906 4.170 0.423 0.000 0.251 53 I C 1.297 177.615 176.117 0.335 0.000 1.136 53 I CA 3.563 65.054 61.300 0.318 0.000 1.425 53 I CB 0.154 38.292 38.000 0.230 0.000 1.079 53 I HN 0.229 8.527 8.210 0.147 0.000 0.425 54 K N -0.782 119.755 120.400 0.227 0.000 2.097 54 K HA -0.261 4.123 4.320 0.107 0.000 0.206 54 K C 2.546 179.233 176.600 0.146 0.000 1.049 54 K CA 2.862 59.240 56.287 0.152 0.000 0.933 54 K CB -0.331 32.242 32.500 0.122 0.000 0.717 54 K HN -0.150 8.204 8.250 0.198 0.015 0.442 55 F N 0.426 120.433 119.950 0.095 0.000 2.456 55 F HA -0.165 4.345 4.527 -0.029 0.000 0.298 55 F C 0.389 176.241 175.800 0.086 0.000 1.104 55 F CA 1.592 59.620 58.000 0.046 0.000 1.435 55 F CB -0.032 39.004 39.000 0.060 0.000 1.078 55 F HN -0.422 8.011 8.300 0.385 0.098 0.546 56 W N -0.040 121.349 121.300 0.149 0.000 2.350 56 W HA -0.443 4.272 4.660 0.093 0.000 0.289 56 W C 0.874 177.210 176.519 -0.304 0.000 1.215 56 W CA 3.503 60.865 57.345 0.027 0.000 1.236 56 W CB -0.416 29.189 29.460 0.243 0.000 1.130 56 W HN -0.279 8.062 8.180 0.530 0.158 0.541 57 R N -2.454 117.762 120.500 -0.474 0.000 2.091 57 R HA -0.462 3.296 4.340 -0.970 0.000 0.238 57 R C 2.448 178.379 176.300 -0.615 0.000 1.136 57 R CA 4.251 59.947 56.100 -0.674 0.000 0.959 57 R CB -0.564 29.477 30.300 -0.432 0.000 0.856 57 R HN -0.667 7.476 8.270 -0.183 0.017 0.437 58 R N -0.833 119.272 120.500 -0.658 0.000 2.092 58 R HA -0.309 3.703 4.340 -0.547 0.000 0.231 58 R C 2.180 178.107 176.300 -0.622 0.000 1.119 58 R CA 3.435 59.099 56.100 -0.726 0.000 0.970 58 R CB -0.402 29.178 30.300 -1.200 0.000 0.864 58 R HN -0.586 7.193 8.270 -0.671 0.089 0.440 59 V N -0.315 119.226 119.914 -0.621 0.000 2.343 59 V HA -0.437 3.540 4.120 -0.239 0.000 0.247 59 V C 1.939 177.724 176.094 -0.515 0.000 1.051 59 V CA 4.750 66.756 62.300 -0.492 0.000 1.036 59 V CB -0.673 30.732 31.823 -0.698 0.000 0.654 59 V HN -0.367 7.361 8.190 -0.640 0.078 0.451 60 G N -0.697 107.720 108.800 -0.639 0.000 2.446 60 G HA2 -0.407 3.281 3.960 -0.453 0.000 0.217 60 G HA3 -0.407 3.227 3.960 -0.544 0.000 0.217 60 G C 1.066 175.855 174.900 -0.186 0.000 1.168 60 G CA 2.478 47.305 45.100 -0.456 0.000 0.771 60 G HN 0.234 8.057 8.290 -0.779 0.000 0.551 61 D N 2.602 122.863 120.400 -0.233 0.000 2.123 61 D HA -0.017 4.576 4.640 -0.077 0.000 0.200 61 D C 2.196 178.476 176.300 -0.034 0.000 0.976 61 D CA 2.783 56.707 54.000 -0.127 0.000 0.831 61 D CB -0.307 40.379 40.800 -0.190 0.000 0.974 61 D HN -0.474 7.682 8.370 -0.356 0.000 0.469 62 C N 0.032 119.319 119.300 -0.022 0.000 2.432 62 C HA -0.322 4.140 4.460 0.002 0.000 0.277 62 C C 2.021 177.263 174.990 0.420 0.000 1.249 62 C CA 3.670 62.774 59.018 0.143 0.000 1.725 62 C CB -1.390 26.484 27.740 0.225 0.000 2.028 62 C HN 0.497 8.536 8.230 -0.135 0.110 0.477 63 F N -0.043 120.010 119.950 0.171 0.000 2.171 63 F HA -0.378 4.426 4.527 0.462 0.000 0.300 63 F C 2.183 178.137 175.800 0.257 0.000 1.090 63 F CA 3.241 61.393 58.000 0.253 0.000 1.293 63 F CB -0.648 38.364 39.000 0.020 0.000 1.013 63 F HN 0.667 9.156 8.300 0.507 0.116 0.486 64 Q N 0.254 120.267 119.800 0.355 0.000 2.124 64 Q HA -0.490 4.094 4.340 0.407 0.000 0.202 64 Q C 1.944 178.097 176.000 0.255 0.000 0.977 64 Q CA 3.682 59.676 55.803 0.317 0.000 0.850 64 Q CB -0.235 28.625 28.738 0.205 0.000 0.901 64 Q HN -0.215 8.220 8.270 0.287 0.007 0.429 65 D N -0.079 120.383 120.400 0.103 0.000 2.117 65 D HA -0.246 4.379 4.640 -0.024 0.000 0.197 65 D C 2.635 178.903 176.300 -0.055 0.000 0.987 65 D CA 3.457 57.425 54.000 -0.053 0.000 0.829 65 D CB -0.285 40.382 40.800 -0.221 0.000 0.961 65 D HN -0.347 7.988 8.370 0.092 0.090 0.460 66 Y N -0.520 119.865 120.300 0.142 0.000 2.242 66 Y HA -0.384 4.290 4.550 0.206 0.000 0.291 66 Y C 2.035 178.045 175.900 0.184 0.000 1.137 66 Y CA 3.771 61.969 58.100 0.165 0.000 1.181 66 Y CB -0.461 38.038 38.460 0.065 0.000 0.989 66 Y HN -0.393 7.936 8.280 0.081 0.000 0.527 67 Y N 1.899 122.338 120.300 0.233 0.000 2.097 67 Y HA -0.402 4.501 4.550 0.184 -0.243 0.282 67 Y C 1.530 177.506 175.900 0.127 0.000 1.152 67 Y CA 2.472 60.679 58.100 0.180 0.000 1.136 67 Y CB -0.011 38.558 38.460 0.181 0.000 0.975 67 Y HN 0.057 8.507 8.280 0.448 0.099 0.498 68 N N -1.777 116.702 118.700 -0.367 0.000 2.188 68 N HA -0.241 3.978 4.740 -0.868 0.000 0.184 68 N C 1.998 177.318 175.510 -0.317 0.000 1.018 68 N CA 2.528 55.283 53.050 -0.490 0.000 0.858 68 N CB -0.333 38.045 38.487 -0.182 0.000 0.989 68 N HN -0.471 7.948 8.380 0.065 0.000 0.426 69 T N -0.542 113.889 114.554 -0.206 0.000 2.708 69 T HA -0.269 3.872 4.350 -0.348 0.000 0.266 69 T C 0.816 175.202 174.700 -0.524 0.000 1.037 69 T CA 4.244 66.140 62.100 -0.340 0.000 1.146 69 T CB 0.376 69.086 68.868 -0.264 0.000 0.865 69 T HN -0.205 7.887 8.240 -0.105 0.085 0.435 70 F N -2.833 117.087 119.950 -0.051 0.000 2.532 70 F HA 0.161 4.665 4.527 -0.039 0.000 0.278 70 F C 0.288 176.039 175.800 -0.081 0.000 0.975 70 F CA 1.364 59.341 58.000 -0.038 0.000 1.292 70 F CB 2.464 41.471 39.000 0.011 0.000 1.112 70 F HN 0.100 8.372 8.300 0.134 0.109 0.703 71 G N -3.061 105.805 108.800 0.110 0.000 2.340 71 G HA2 -0.110 3.752 3.960 -0.294 0.000 0.282 71 G HA3 -0.110 3.896 3.960 0.076 0.000 0.282 71 G C -2.674 172.425 174.900 0.332 0.000 1.312 71 G CA -0.136 44.992 45.100 0.046 0.000 0.942 71 G HN -0.839 7.523 8.290 0.195 0.045 0.495 72 P HA 0.064 4.888 4.420 0.389 -0.171 0.226 72 P C -0.349 177.056 177.300 0.176 0.000 1.153 72 P CA 0.609 63.903 63.100 0.323 0.000 0.777 72 P CB 0.362 32.213 31.700 0.252 0.000 0.794 73 E N -2.212 118.067 120.200 0.133 0.000 2.031 73 E HA -0.253 4.128 4.350 0.052 0.000 0.193 73 E C 1.103 177.699 176.600 -0.007 0.000 0.994 73 E CA 2.364 58.797 56.400 0.054 0.000 0.800 73 E CB -0.424 29.298 29.700 0.036 0.000 0.752 73 E HN 0.270 8.669 8.360 0.155 0.054 0.447 74 K N -4.319 116.067 120.400 -0.022 0.000 2.057 74 K HA -0.160 4.024 4.320 -0.225 0.000 0.207 74 K C 0.645 177.142 176.600 -0.171 0.000 1.049 74 K CA 1.123 57.318 56.287 -0.153 0.000 0.931 74 K CB 0.949 33.355 32.500 -0.158 0.000 0.714 74 K HN -0.305 7.975 8.250 0.050 0.000 0.440 75 V N -8.789 111.103 119.914 -0.037 0.000 2.595 75 V HA 0.488 4.567 4.120 -0.067 0.000 0.269 75 V C -2.651 173.542 176.094 0.165 0.000 0.982 75 V CA -3.937 58.349 62.300 -0.024 0.000 0.873 75 V CB 0.043 31.749 31.823 -0.195 0.000 1.051 75 V HN -0.876 7.365 8.190 0.085 0.000 0.466 76 P HA 0.296 4.818 4.420 0.188 0.010 0.312 76 P C 0.545 177.996 177.300 0.251 0.000 1.308 76 P CA -0.675 62.532 63.100 0.178 0.000 0.743 76 P CB 0.705 32.483 31.700 0.131 0.000 1.364 77 V N -6.141 113.906 119.914 0.220 0.000 3.141 77 V HA -0.198 4.188 4.120 0.444 0.000 0.265 77 V C 1.016 177.312 176.094 0.338 0.000 1.126 77 V CA 2.571 65.049 62.300 0.295 0.000 1.141 77 V CB -0.948 30.965 31.823 0.149 0.000 0.743 77 V HN 0.164 8.451 8.190 0.161 0.000 0.492 78 T N -1.490 113.205 114.554 0.236 0.000 2.867 78 T HA -0.345 4.177 4.350 0.287 0.000 0.268 78 T C 1.053 175.878 174.700 0.209 0.000 1.057 78 T CA 3.510 65.727 62.100 0.195 0.000 1.136 78 T CB -0.613 68.259 68.868 0.007 0.000 0.874 78 T HN -0.367 7.925 8.240 0.187 0.060 0.466 79 A N 1.255 124.196 122.820 0.201 0.000 1.883 79 A HA -0.288 4.185 4.320 0.256 0.000 0.217 79 A C 1.785 179.511 177.584 0.237 0.000 1.186 79 A CA 2.856 55.035 52.037 0.238 0.000 0.624 79 A CB -1.038 18.137 19.000 0.292 0.000 0.822 79 A HN -0.562 7.698 8.150 0.210 0.016 0.444 80 F N -2.558 117.567 119.950 0.291 0.000 2.102 80 F HA -0.381 4.308 4.527 0.271 0.000 0.298 80 F C 2.181 178.152 175.800 0.285 0.000 1.105 80 F CA 4.034 62.191 58.000 0.261 0.000 1.239 80 F CB -0.491 38.614 39.000 0.174 0.000 0.991 80 F HN -0.363 8.230 8.300 0.488 0.000 0.474 81 S N 0.090 116.069 115.700 0.465 0.000 2.359 81 S HA -0.330 4.305 4.470 0.275 0.000 0.224 81 S C 2.102 176.906 174.600 0.341 0.000 1.035 81 S CA 3.744 62.154 58.200 0.351 0.000 1.018 81 S CB -0.584 62.821 63.200 0.341 0.000 0.876 81 S HN -0.454 8.147 8.310 0.485 0.000 0.448 82 Y N 1.395 121.803 120.300 0.180 0.000 2.181 82 Y HA -0.289 4.307 4.550 0.078 0.000 0.288 82 Y C 1.979 177.955 175.900 0.127 0.000 1.146 82 Y CA 3.435 61.612 58.100 0.128 0.000 1.164 82 Y CB -0.240 38.288 38.460 0.113 0.000 0.982 82 Y HN 0.235 8.814 8.280 0.683 0.111 0.515 83 W N -1.099 120.296 121.300 0.157 0.000 2.363 83 W HA -0.493 4.126 4.660 -0.068 0.000 0.296 83 W C 1.473 177.892 176.519 -0.166 0.000 1.212 83 W CA 3.551 60.850 57.345 -0.075 0.000 1.260 83 W CB 0.148 29.485 29.460 -0.205 0.000 1.131 83 W HN 0.427 8.873 8.180 0.563 0.071 0.530 84 N N -0.558 118.227 118.700 0.141 0.000 2.104 84 N HA -0.382 4.345 4.740 -0.021 0.000 0.190 84 N C 2.500 177.966 175.510 -0.073 0.000 1.024 84 N CA 3.408 56.471 53.050 0.022 0.000 0.853 84 N CB -0.737 37.800 38.487 0.083 0.000 1.008 84 N HN -0.151 8.292 8.380 0.260 0.093 0.424 85 L N -0.396 120.780 121.223 -0.079 0.000 2.046 85 L HA -0.315 3.962 4.340 -0.106 0.000 0.208 85 L C 2.070 178.832 176.870 -0.181 0.000 1.077 85 L CA 2.990 57.752 54.840 -0.129 0.000 0.747 85 L CB -0.278 41.680 42.059 -0.169 0.000 0.896 85 L HN -0.705 7.421 8.230 -0.033 0.085 0.432 86 I N -0.896 119.517 120.570 -0.261 0.000 2.226 86 I HA -0.538 3.471 4.170 -0.270 0.000 0.245 86 I C 1.769 177.675 176.117 -0.352 0.000 1.100 86 I CA 3.478 64.560 61.300 -0.364 0.000 1.374 86 I CB -0.929 36.682 38.000 -0.649 0.000 1.057 86 I HN -0.426 7.554 8.210 -0.247 0.081 0.413 87 K N 0.222 120.393 120.400 -0.380 0.000 2.113 87 K HA -0.455 3.682 4.320 -0.305 0.000 0.208 87 K C 2.265 178.763 176.600 -0.170 0.000 1.047 87 K CA 3.833 59.948 56.287 -0.287 0.000 0.928 87 K CB -0.247 32.087 32.500 -0.278 0.000 0.716 87 K HN 0.304 8.306 8.250 -0.413 0.000 0.446 88 E N -1.199 118.915 120.200 -0.143 0.000 2.072 88 E HA -0.280 4.026 4.350 -0.075 0.000 0.190 88 E C 2.475 179.020 176.600 -0.092 0.000 0.982 88 E CA 2.991 59.334 56.400 -0.094 0.000 0.803 88 E CB -0.090 29.563 29.700 -0.079 0.000 0.755 88 E HN -0.707 7.450 8.360 -0.158 0.109 0.453 89 L N -0.845 120.310 121.223 -0.114 0.000 2.017 89 L HA -0.297 3.997 4.340 -0.077 0.000 0.208 89 L C 2.367 179.185 176.870 -0.088 0.000 1.073 89 L CA 3.558 58.340 54.840 -0.097 0.000 0.745 89 L CB -0.358 41.633 42.059 -0.114 0.000 0.894 89 L HN -0.550 7.516 8.230 -0.140 0.080 0.432 90 I N -6.138 114.367 120.570 -0.109 0.000 2.353 90 I HA -0.467 3.663 4.170 -0.067 0.000 0.248 90 I C 0.909 176.993 176.117 -0.054 0.000 1.119 90 I CA 3.167 64.418 61.300 -0.081 0.000 1.417 90 I CB -0.348 37.593 38.000 -0.099 0.000 1.078 90 I HN -0.158 7.963 8.210 -0.147 0.000 0.421 91 D N -0.808 119.556 120.400 -0.060 0.000 2.144 91 D HA -0.225 4.403 4.640 -0.020 0.000 0.199 91 D C 1.899 178.182 176.300 -0.027 0.000 0.984 91 D CA 2.402 56.382 54.000 -0.034 0.000 0.834 91 D CB -0.111 40.667 40.800 -0.037 0.000 0.955 91 D HN -0.181 8.033 8.370 -0.084 0.106 0.465 92 K N -3.067 117.312 120.400 -0.035 0.000 2.057 92 K HA -0.178 4.129 4.320 -0.022 0.000 0.207 92 K C 0.736 177.323 176.600 -0.022 0.000 1.049 92 K CA 1.042 57.312 56.287 -0.028 0.000 0.931 92 K CB 0.467 32.947 32.500 -0.033 0.000 0.714 92 K HN -0.204 8.017 8.250 -0.047 0.000 0.440 93 K N 0.534 120.919 120.400 -0.026 0.000 2.285 93 K HA -0.077 4.233 4.320 -0.016 0.000 0.286 93 K C -0.896 175.696 176.600 -0.013 0.000 1.072 93 K CA -0.544 55.731 56.287 -0.020 0.000 0.913 93 K CB 0.493 32.978 32.500 -0.024 0.000 1.067 93 K HN -0.774 7.379 8.250 -0.035 0.076 0.479 94 E N 4.128 124.324 120.200 -0.007 0.000 2.384 94 E HA -0.152 4.199 4.350 0.001 0.000 0.266 94 E C -1.071 175.531 176.600 0.002 0.000 1.012 94 E CA 0.093 56.493 56.400 -0.000 0.000 0.901 94 E CB 0.518 30.219 29.700 0.002 0.000 0.967 94 E HN 0.131 8.487 8.360 -0.007 0.000 0.435 95 V N 2.000 121.919 119.914 0.008 0.000 3.130 95 V HA 0.230 4.356 4.120 0.009 0.000 0.310 95 V C -1.763 174.342 176.094 0.018 0.000 1.158 95 V CA -1.576 60.731 62.300 0.012 0.000 1.029 95 V CB 3.005 34.836 31.823 0.013 0.000 1.057 95 V HN -0.140 8.057 8.190 0.011 0.000 0.436 96 N N 3.574 122.286 118.700 0.020 0.000 2.804 96 N HA 0.538 5.487 4.740 0.024 -0.195 0.251 96 N C -1.939 173.589 175.510 0.029 0.000 1.250 96 N CA -2.962 50.102 53.050 0.023 0.000 0.820 96 N CB 0.552 39.050 38.487 0.019 0.000 1.156 96 N HN 0.156 8.547 8.380 0.019 0.000 0.512 97 P HA -0.036 4.411 4.420 0.045 0.000 0.323 97 P C 0.025 177.349 177.300 0.041 0.000 1.374 97 P CA -0.491 62.636 63.100 0.044 0.000 0.798 97 P CB 0.835 32.568 31.700 0.055 0.000 1.763 98 Q N -1.699 118.129 119.800 0.046 0.000 2.046 98 Q HA -0.212 4.151 4.340 0.038 0.000 0.200 98 Q C -0.375 175.645 176.000 0.032 0.000 0.975 98 Q CA 1.975 57.802 55.803 0.040 0.000 0.836 98 Q CB 0.336 29.101 28.738 0.044 0.000 0.896 98 Q HN 0.154 8.457 8.270 0.054 0.000 0.428 99 V N -2.089 117.844 119.914 0.032 0.000 2.540 99 V HA 0.083 4.217 4.120 0.023 0.000 0.302 99 V C -0.283 175.827 176.094 0.027 0.000 1.035 99 V CA -0.696 61.620 62.300 0.026 0.000 0.873 99 V CB 0.509 32.346 31.823 0.023 0.000 0.992 99 V HN -0.430 7.783 8.190 0.037 0.000 0.428 100 M N 0.000 119.614 119.600 0.023 0.000 2.572 100 M HA 0.000 4.492 4.480 0.020 0.000 0.227 100 M CA 0.000 55.314 55.300 0.023 0.000 0.988 100 M CB 0.000 32.613 32.600 0.022 0.000 1.302 100 M HN 0.000 8.302 8.290 0.021 0.000 0.411