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 1sv1_11_A DATA FIRST_RESID 1 DATA SEQUENCE AMARMSPADK RKLLDELRSI YRTIVLEYFN TDAKVNERID EFVSKAFFAD DATA SEQUENCE ISVSQVLEIH VELMDTFSKQ LKLEGRSEDI LLDYRLTLID VIAHLCEMYR DATA SEQUENCE RSIPREV 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 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 M N -0.180 119.410 119.600 -0.016 0.000 2.154 2 M HA 0.237 4.704 4.480 -0.022 0.000 0.251 2 M C -0.434 175.861 176.300 -0.007 0.000 1.200 2 M CA -1.019 54.270 55.300 -0.019 0.000 0.967 2 M CB 0.149 32.731 32.600 -0.030 0.000 1.362 2 M HN -0.301 7.980 8.290 -0.015 0.000 0.522 3 A N 0.897 123.714 122.820 -0.004 0.000 2.350 3 A HA 0.035 4.363 4.320 0.012 0.000 0.293 3 A C -0.244 177.352 177.584 0.021 0.000 1.231 3 A CA -0.067 51.978 52.037 0.013 0.000 0.883 3 A CB -0.226 18.789 19.000 0.025 0.000 1.133 3 A HN 0.005 8.147 8.150 -0.013 0.000 0.533 4 R N 1.493 122.004 120.500 0.018 0.000 2.885 4 R HA -0.482 3.867 4.340 0.015 0.000 0.215 4 R C -1.306 175.010 176.300 0.026 0.000 0.807 4 R CA 1.193 57.305 56.100 0.021 0.000 0.551 4 R CB -1.446 28.869 30.300 0.025 0.000 1.175 4 R HN 0.518 8.796 8.270 0.014 0.000 0.511 5 M N 0.194 119.804 119.600 0.018 0.000 2.389 5 M HA 0.155 4.838 4.480 0.029 -0.185 0.206 5 M C -1.155 175.148 176.300 0.004 0.000 0.976 5 M CA -1.092 54.219 55.300 0.018 0.000 0.648 5 M CB 1.192 33.802 32.600 0.016 0.000 1.474 5 M HN -0.404 7.869 8.290 0.010 0.022 0.398 6 S N 3.741 119.445 115.700 0.006 0.000 2.596 6 S HA 0.247 4.714 4.470 -0.005 0.000 0.260 6 S C -0.813 173.786 174.600 -0.002 0.000 1.336 6 S CA -1.184 57.016 58.200 -0.000 0.000 0.993 6 S CB -0.998 62.203 63.200 0.002 0.000 0.923 6 S HN -0.237 8.079 8.310 0.011 0.000 0.567 7 P HA -0.192 4.221 4.420 -0.012 0.000 0.218 7 P C 0.804 178.103 177.300 -0.001 0.000 1.146 7 P CA 2.596 65.692 63.100 -0.007 0.000 0.813 7 P CB -0.299 31.396 31.700 -0.009 0.000 0.778 8 A N -2.650 120.171 122.820 0.002 0.000 1.877 8 A HA -0.232 4.091 4.320 0.004 0.000 0.216 8 A C 2.306 179.896 177.584 0.010 0.000 1.186 8 A CA 3.042 55.083 52.037 0.006 0.000 0.620 8 A CB -0.876 18.128 19.000 0.006 0.000 0.822 8 A HN 0.345 8.462 8.150 0.001 0.034 0.443 9 D N -1.122 119.286 120.400 0.014 0.000 2.149 9 D HA -0.292 4.363 4.640 0.024 0.000 0.198 9 D C 2.394 178.708 176.300 0.023 0.000 0.990 9 D CA 3.125 57.139 54.000 0.023 0.000 0.839 9 D CB -0.587 40.232 40.800 0.031 0.000 0.948 9 D HN -0.448 7.929 8.370 0.012 0.000 0.460 10 K N 0.253 120.661 120.400 0.013 0.000 2.057 10 K HA -0.331 3.994 4.320 0.010 0.000 0.207 10 K C 1.896 178.501 176.600 0.008 0.000 1.049 10 K CA 2.966 59.257 56.287 0.005 0.000 0.931 10 K CB -0.205 32.289 32.500 -0.010 0.000 0.714 10 K HN -0.684 7.477 8.250 0.008 0.093 0.440 11 R N -0.865 119.639 120.500 0.008 0.000 2.081 11 R HA -0.309 4.036 4.340 0.009 0.000 0.235 11 R C 1.987 178.297 176.300 0.017 0.000 1.131 11 R CA 2.627 58.733 56.100 0.010 0.000 0.960 11 R CB -0.854 29.450 30.300 0.007 0.000 0.856 11 R HN 0.058 8.245 8.270 0.006 0.087 0.436 12 K N 0.458 120.870 120.400 0.019 0.000 2.063 12 K HA -0.285 4.187 4.320 0.023 -0.138 0.208 12 K C 2.320 178.938 176.600 0.030 0.000 1.048 12 K CA 3.264 59.565 56.287 0.024 0.000 0.928 12 K CB -0.438 32.076 32.500 0.024 0.000 0.713 12 K HN 0.116 8.177 8.250 0.017 0.199 0.442 13 L N -0.813 120.428 121.223 0.030 0.000 1.976 13 L HA -0.286 4.075 4.340 0.036 0.000 0.209 13 L C 2.477 179.365 176.870 0.030 0.000 1.071 13 L CA 3.624 58.483 54.840 0.031 0.000 0.746 13 L CB -0.568 41.509 42.059 0.029 0.000 0.890 13 L HN 0.161 8.326 8.230 0.028 0.082 0.432 14 L N -0.670 120.567 121.223 0.024 0.000 2.043 14 L HA -0.539 3.823 4.340 0.038 0.000 0.212 14 L C 2.253 179.154 176.870 0.052 0.000 1.075 14 L CA 3.710 58.571 54.840 0.034 0.000 0.752 14 L CB -0.987 41.085 42.059 0.021 0.000 0.891 14 L HN 0.741 8.868 8.230 0.017 0.114 0.432 15 D N -1.076 119.348 120.400 0.041 0.000 2.133 15 D HA -0.337 4.327 4.640 0.039 0.000 0.195 15 D C 2.956 179.293 176.300 0.061 0.000 0.997 15 D CA 3.697 57.722 54.000 0.043 0.000 0.840 15 D CB -0.755 40.064 40.800 0.031 0.000 0.947 15 D HN 0.749 8.929 8.370 0.032 0.209 0.452 16 E N -0.529 119.710 120.200 0.065 0.000 2.112 16 E HA -0.282 4.116 4.350 0.079 0.000 0.190 16 E C 2.341 179.025 176.600 0.141 0.000 0.979 16 E CA 2.807 59.257 56.400 0.084 0.000 0.814 16 E CB 0.158 29.897 29.700 0.066 0.000 0.762 16 E HN -0.373 7.908 8.360 0.053 0.110 0.460 17 L N -0.516 120.796 121.223 0.147 0.000 2.042 17 L HA -0.474 4.086 4.340 0.368 0.000 0.210 17 L C 2.199 179.290 176.870 0.368 0.000 1.076 17 L CA 3.941 58.950 54.840 0.282 0.000 0.749 17 L CB -0.641 41.516 42.059 0.164 0.000 0.893 17 L HN 0.808 8.888 8.230 0.095 0.207 0.432 18 R N -1.517 119.110 120.500 0.211 0.000 2.073 18 R HA -0.374 4.072 4.340 0.177 0.000 0.234 18 R C 2.731 179.135 176.300 0.173 0.000 1.134 18 R CA 3.845 60.045 56.100 0.167 0.000 0.952 18 R CB -0.390 29.960 30.300 0.085 0.000 0.850 18 R HN 0.674 8.923 8.270 0.151 0.111 0.433 19 S N -0.416 115.365 115.700 0.135 0.000 2.355 19 S HA -0.176 4.346 4.470 0.087 0.000 0.222 19 S C 2.006 176.681 174.600 0.125 0.000 1.031 19 S CA 2.998 61.261 58.200 0.106 0.000 0.993 19 S CB -0.375 62.871 63.200 0.077 0.000 0.859 19 S HN -0.607 7.776 8.310 0.123 0.000 0.453 20 I N 2.245 122.918 120.570 0.171 0.000 2.179 20 I HA -0.545 3.693 4.170 0.113 0.000 0.242 20 I C 1.173 177.376 176.117 0.144 0.000 1.088 20 I CA 4.773 66.180 61.300 0.178 0.000 1.357 20 I CB -0.134 38.024 38.000 0.263 0.000 1.051 20 I HN 0.926 9.110 8.210 0.186 0.138 0.409 21 Y N -0.357 119.990 120.300 0.079 0.000 2.128 21 Y HA -0.577 3.743 4.550 -0.382 0.000 0.284 21 Y C 1.521 177.360 175.900 -0.101 0.000 1.154 21 Y CA 4.196 62.193 58.100 -0.172 0.000 1.149 21 Y CB -0.083 38.256 38.460 -0.200 0.000 0.976 21 Y HN 0.434 8.841 8.280 0.429 0.130 0.505 22 R N -1.445 119.124 120.500 0.114 0.000 2.083 22 R HA -0.507 3.873 4.340 0.067 0.000 0.237 22 R C 2.103 178.395 176.300 -0.013 0.000 1.137 22 R CA 4.287 60.423 56.100 0.059 0.000 0.951 22 R CB -0.171 30.187 30.300 0.096 0.000 0.851 22 R HN 0.024 8.253 8.270 0.220 0.173 0.434 23 T N 2.801 117.355 114.554 -0.001 0.000 2.788 23 T HA -0.380 3.983 4.350 0.022 0.000 0.268 23 T C 2.050 176.716 174.700 -0.057 0.000 1.044 23 T CA 4.960 67.058 62.100 -0.003 0.000 1.139 23 T CB -0.275 68.603 68.868 0.018 0.000 0.867 23 T HN 0.246 8.310 8.240 0.031 0.194 0.454 24 I N 1.330 121.815 120.570 -0.142 0.000 2.194 24 I HA -0.545 3.559 4.170 -0.111 0.000 0.246 24 I C 1.724 177.733 176.117 -0.179 0.000 1.093 24 I CA 4.196 65.380 61.300 -0.193 0.000 1.355 24 I CB -0.325 37.448 38.000 -0.377 0.000 1.046 24 I HN 0.130 8.159 8.210 -0.153 0.089 0.413 25 V N -0.965 118.795 119.914 -0.257 0.000 2.307 25 V HA -0.443 3.528 4.120 -0.249 0.000 0.245 25 V C 2.821 178.886 176.094 -0.047 0.000 1.045 25 V CA 3.864 66.050 62.300 -0.189 0.000 1.024 25 V CB 0.159 31.864 31.823 -0.197 0.000 0.651 25 V HN -0.654 7.245 8.190 -0.330 0.093 0.449 26 L N -1.463 119.768 121.223 0.013 0.000 2.083 26 L HA -0.347 4.068 4.340 0.124 0.000 0.209 26 L C 2.371 179.285 176.870 0.072 0.000 1.083 26 L CA 2.791 57.681 54.840 0.083 0.000 0.752 26 L CB -0.700 41.420 42.059 0.102 0.000 0.899 26 L HN -0.554 7.677 8.230 0.000 0.000 0.433 27 E N -3.041 117.174 120.200 0.025 0.000 2.481 27 E HA -0.126 4.245 4.350 0.035 0.000 0.195 27 E C 2.252 178.827 176.600 -0.041 0.000 1.047 27 E CA 0.913 57.319 56.400 0.009 0.000 0.867 27 E CB -0.461 29.233 29.700 -0.009 0.000 0.858 27 E HN -0.114 8.248 8.360 0.004 0.000 0.513 28 Y N 1.254 121.409 120.300 -0.241 0.000 2.241 28 Y HA -0.308 4.058 4.550 -0.306 0.000 0.286 28 Y C 0.467 176.093 175.900 -0.457 0.000 1.166 28 Y CA 3.393 61.238 58.100 -0.425 0.000 1.203 28 Y CB 0.130 38.187 38.460 -0.672 0.000 0.977 28 Y HN -0.524 7.560 8.280 0.009 0.201 0.529 29 F N -4.308 115.653 119.950 0.018 0.000 2.641 29 F HA 0.111 4.572 4.527 -0.109 0.000 0.302 29 F C -0.703 175.066 175.800 -0.052 0.000 1.098 29 F CA -0.528 57.449 58.000 -0.040 0.000 1.318 29 F CB -0.592 38.417 39.000 0.015 0.000 1.035 29 F HN -0.580 7.684 8.300 -0.032 0.017 0.551 30 N N 0.227 118.963 118.700 0.059 0.000 2.407 30 N HA -0.169 4.608 4.740 0.061 0.000 0.250 30 N C -0.034 175.486 175.510 0.016 0.000 1.236 30 N CA 0.877 53.947 53.050 0.034 0.000 0.879 30 N CB 0.763 39.248 38.487 -0.004 0.000 1.088 30 N HN -0.036 8.097 8.380 -0.011 0.241 0.450 31 T N -3.391 111.175 114.554 0.020 0.000 3.054 31 T HA 0.046 4.400 4.350 0.007 0.000 0.259 31 T C -0.371 174.326 174.700 -0.005 0.000 1.092 31 T CA 1.262 63.367 62.100 0.008 0.000 1.121 31 T CB 0.498 69.373 68.868 0.011 0.000 0.912 31 T HN 0.246 8.503 8.240 0.027 0.000 0.489 32 D N -1.427 118.970 120.400 -0.005 0.000 2.335 32 D HA 0.010 4.642 4.640 -0.013 0.000 0.284 32 D C -1.095 175.197 176.300 -0.013 0.000 1.096 32 D CA -0.392 53.603 54.000 -0.009 0.000 0.844 32 D CB 0.674 41.472 40.800 -0.003 0.000 1.454 32 D HN -0.379 7.960 8.370 0.000 0.031 0.526 33 A N 0.369 123.182 122.820 -0.011 0.000 2.520 33 A HA -0.101 4.213 4.320 -0.009 0.000 0.245 33 A C 0.317 177.884 177.584 -0.028 0.000 1.072 33 A CA 0.550 52.578 52.037 -0.014 0.000 0.761 33 A CB 0.458 19.453 19.000 -0.008 0.000 1.004 33 A HN -0.504 7.642 8.150 -0.006 0.000 0.499 34 K N 4.733 125.120 120.400 -0.023 0.000 2.187 34 K HA -0.015 4.284 4.320 -0.035 0.000 0.242 34 K C -0.033 176.549 176.600 -0.030 0.000 1.179 34 K CA -0.404 55.867 56.287 -0.027 0.000 1.097 34 K CB -1.486 31.004 32.500 -0.016 0.000 1.634 34 K HN 0.253 8.494 8.250 -0.015 0.000 0.335 35 V N 2.960 122.845 119.914 -0.047 0.000 2.527 35 V HA -0.609 3.488 4.120 -0.039 0.000 0.255 35 V C 1.333 177.405 176.094 -0.037 0.000 1.081 35 V CA 4.150 66.422 62.300 -0.048 0.000 1.092 35 V CB -0.357 31.422 31.823 -0.073 0.000 0.673 35 V HN -0.344 7.905 8.190 -0.063 -0.096 0.470 36 N N -1.150 117.535 118.700 -0.026 0.000 2.137 36 N HA -0.500 4.238 4.740 -0.004 0.000 0.190 36 N C 1.760 177.259 175.510 -0.019 0.000 1.017 36 N CA 3.562 56.607 53.050 -0.008 0.000 0.859 36 N CB -0.267 38.229 38.487 0.014 0.000 1.002 36 N HN 0.202 8.516 8.380 -0.031 0.048 0.428 37 E N -0.787 119.404 120.200 -0.014 0.000 2.110 37 E HA -0.326 4.020 4.350 -0.007 0.000 0.193 37 E C 2.289 178.886 176.600 -0.005 0.000 0.988 37 E CA 3.286 59.681 56.400 -0.008 0.000 0.804 37 E CB -0.225 29.472 29.700 -0.005 0.000 0.745 37 E HN 0.596 8.825 8.360 -0.014 0.123 0.458 38 R N -1.114 119.380 120.500 -0.010 0.000 2.066 38 R HA -0.211 4.145 4.340 0.026 0.000 0.232 38 R C 2.660 178.967 176.300 0.010 0.000 1.131 38 R CA 2.395 58.496 56.100 0.002 0.000 0.955 38 R CB -0.651 29.634 30.300 -0.023 0.000 0.851 38 R HN -0.731 7.415 8.270 -0.018 0.113 0.432 39 I N 0.503 121.042 120.570 -0.051 0.000 2.252 39 I HA -0.484 3.653 4.170 -0.056 0.000 0.245 39 I C 1.815 177.844 176.117 -0.146 0.000 1.102 39 I CA 4.415 65.645 61.300 -0.117 0.000 1.385 39 I CB -0.488 37.380 38.000 -0.219 0.000 1.064 39 I HN 0.663 8.724 8.210 -0.058 0.115 0.414 40 D N 0.323 120.648 120.400 -0.124 0.000 2.144 40 D HA -0.313 4.250 4.640 -0.128 0.000 0.199 40 D C 2.260 178.552 176.300 -0.013 0.000 0.984 40 D CA 3.502 57.455 54.000 -0.078 0.000 0.834 40 D CB -0.343 40.443 40.800 -0.023 0.000 0.955 40 D HN 0.560 8.743 8.370 -0.089 0.133 0.465 41 E N 0.279 120.493 120.200 0.023 0.000 2.047 41 E HA -0.262 4.099 4.350 0.019 0.000 0.191 41 E C 2.032 178.682 176.600 0.084 0.000 0.987 41 E CA 2.812 59.240 56.400 0.047 0.000 0.799 41 E CB -0.238 29.499 29.700 0.061 0.000 0.752 41 E HN -0.121 8.050 8.360 0.017 0.199 0.449 42 F N 0.372 120.319 119.950 -0.006 0.000 2.134 42 F HA -0.307 4.262 4.527 0.069 0.000 0.299 42 F C 1.857 177.681 175.800 0.041 0.000 1.097 42 F CA 3.719 61.743 58.000 0.039 0.000 1.264 42 F CB 0.325 39.359 39.000 0.057 0.000 1.001 42 F HN -0.123 8.323 8.300 0.244 0.000 0.479 43 V N -0.316 119.697 119.914 0.164 0.000 2.295 43 V HA -0.606 3.611 4.120 0.162 0.000 0.246 43 V C 2.098 178.206 176.094 0.024 0.000 1.049 43 V CA 4.860 67.208 62.300 0.079 0.000 1.024 43 V CB -0.451 31.355 31.823 -0.030 0.000 0.648 43 V HN 0.891 9.047 8.190 0.157 0.128 0.447 44 S N 0.363 116.069 115.700 0.010 0.000 2.345 44 S HA -0.334 4.145 4.470 0.016 0.000 0.220 44 S C 1.969 176.630 174.600 0.102 0.000 1.031 44 S CA 4.069 62.288 58.200 0.030 0.000 0.996 44 S CB -0.577 62.619 63.200 -0.006 0.000 0.882 44 S HN 0.183 8.382 8.310 0.005 0.114 0.445 45 K N 1.446 121.863 120.400 0.028 0.000 2.057 45 K HA -0.278 4.132 4.320 0.150 0.000 0.207 45 K C 2.244 178.849 176.600 0.010 0.000 1.049 45 K CA 3.240 59.554 56.287 0.045 0.000 0.931 45 K CB -0.095 32.388 32.500 -0.029 0.000 0.714 45 K HN -0.097 8.147 8.250 -0.010 0.000 0.440 46 A N -0.041 122.678 122.820 -0.167 0.000 1.940 46 A HA -0.330 3.855 4.320 -0.226 0.000 0.219 46 A C 0.984 178.598 177.584 0.050 0.000 1.176 46 A CA 3.269 55.195 52.037 -0.185 0.000 0.631 46 A CB -0.627 18.162 19.000 -0.353 0.000 0.814 46 A HN 0.417 8.305 8.150 -0.258 0.108 0.446 47 F N 0.722 120.650 119.950 -0.036 0.000 2.060 47 F HA -0.248 4.336 4.527 0.096 0.000 0.295 47 F C 2.315 178.172 175.800 0.094 0.000 1.120 47 F CA 3.153 61.152 58.000 -0.002 0.000 1.205 47 F CB 0.477 39.385 39.000 -0.155 0.000 0.986 47 F HN -0.559 7.845 8.300 0.189 0.009 0.470 48 F N 1.566 121.662 119.950 0.243 0.000 2.126 48 F HA -0.402 4.223 4.527 0.164 0.000 0.299 48 F C 0.997 176.790 175.800 -0.012 0.000 1.096 48 F CA 2.642 60.720 58.000 0.130 0.000 1.255 48 F CB 0.268 39.348 39.000 0.133 0.000 0.997 48 F HN 0.118 8.772 8.300 0.589 0.000 0.479 49 A N -3.800 119.025 122.820 0.008 0.000 2.235 49 A HA -0.211 3.997 4.320 -0.186 0.000 0.208 49 A C -1.507 175.977 177.584 -0.167 0.000 1.172 49 A CA -0.573 51.402 52.037 -0.102 0.000 0.786 49 A CB 0.204 19.201 19.000 -0.006 0.000 0.804 49 A HN 0.616 8.743 8.150 0.165 0.123 0.479 50 D N -3.900 116.376 120.400 -0.207 0.000 2.751 50 D HA -0.431 4.135 4.640 -0.224 -0.060 0.233 50 D C -0.993 175.240 176.300 -0.112 0.000 1.149 50 D CA 1.186 55.067 54.000 -0.197 0.000 0.682 50 D CB -1.466 39.196 40.800 -0.229 0.000 1.068 50 D HN -0.383 7.620 8.370 -0.224 0.232 0.429 51 I N -1.588 118.946 120.570 -0.059 0.000 2.529 51 I HA -0.085 4.054 4.170 -0.052 0.000 0.284 51 I C -0.205 175.909 176.117 -0.004 0.000 1.082 51 I CA 0.071 61.347 61.300 -0.038 0.000 1.406 51 I CB 0.180 38.144 38.000 -0.059 0.000 1.405 51 I HN 0.168 8.239 8.210 -0.047 0.111 0.548 52 S N 4.680 120.369 115.700 -0.018 0.000 2.632 52 S HA 0.127 4.571 4.470 -0.045 0.000 0.271 52 S C 1.428 176.046 174.600 0.031 0.000 1.260 52 S CA -0.854 57.335 58.200 -0.019 0.000 1.010 52 S CB 1.892 65.068 63.200 -0.041 0.000 0.965 52 S HN -0.009 8.285 8.310 -0.026 0.000 0.534 53 V N 3.303 123.239 119.914 0.036 0.000 2.490 53 V HA -0.375 3.821 4.120 0.128 0.000 0.250 53 V C 1.483 177.600 176.094 0.039 0.000 1.061 53 V CA 2.956 65.298 62.300 0.070 0.000 1.064 53 V CB -0.639 31.219 31.823 0.058 0.000 0.670 53 V HN 0.574 8.765 8.190 0.001 0.000 0.461 54 S N 0.421 116.128 115.700 0.012 0.000 2.380 54 S HA -0.424 4.044 4.470 -0.002 0.000 0.229 54 S C 2.267 176.869 174.600 0.004 0.000 1.050 54 S CA 3.819 62.019 58.200 0.001 0.000 1.100 54 S CB -1.412 61.783 63.200 -0.008 0.000 0.984 54 S HN 0.342 8.632 8.310 0.001 0.021 0.434 55 Q N 2.497 122.303 119.800 0.010 0.000 2.096 55 Q HA -0.290 4.048 4.340 -0.003 0.000 0.204 55 Q C 2.754 178.753 176.000 -0.001 0.000 0.982 55 Q CA 2.917 58.725 55.803 0.008 0.000 0.850 55 Q CB -0.271 28.478 28.738 0.019 0.000 0.901 55 Q HN -0.408 7.868 8.270 0.011 0.000 0.422 56 V N 0.520 120.457 119.914 0.039 0.000 2.332 56 V HA -0.508 3.569 4.120 -0.071 0.000 0.248 56 V C 2.270 178.317 176.094 -0.079 0.000 1.055 56 V CA 3.864 66.165 62.300 0.001 0.000 1.038 56 V CB -0.354 31.559 31.823 0.150 0.000 0.651 56 V HN -0.756 7.390 8.190 0.068 0.085 0.450 57 L N -1.206 120.002 121.223 -0.024 0.000 2.023 57 L HA -0.405 3.893 4.340 -0.070 0.000 0.205 57 L C 2.271 179.146 176.870 0.007 0.000 1.073 57 L CA 3.521 58.343 54.840 -0.030 0.000 0.745 57 L CB -0.585 41.460 42.059 -0.022 0.000 0.900 57 L HN 0.492 8.498 8.230 0.001 0.224 0.435 58 E N -0.884 119.316 120.200 -0.000 0.000 2.046 58 E HA -0.303 4.062 4.350 0.025 0.000 0.190 58 E C 2.734 179.330 176.600 -0.006 0.000 0.982 58 E CA 3.050 59.454 56.400 0.008 0.000 0.800 58 E CB 0.099 29.798 29.700 -0.002 0.000 0.756 58 E HN 0.626 8.847 8.360 -0.007 0.135 0.449 59 I N -1.316 119.225 120.570 -0.048 0.000 2.264 59 I HA -0.544 3.589 4.170 -0.063 0.000 0.248 59 I C 1.521 177.555 176.117 -0.137 0.000 1.111 59 I CA 3.894 65.135 61.300 -0.097 0.000 1.382 59 I CB -0.392 37.524 38.000 -0.140 0.000 1.060 59 I HN 0.807 8.847 8.210 -0.047 0.142 0.418 60 H N 0.604 119.516 119.070 -0.264 0.000 2.293 60 H HA -0.349 4.059 4.556 -0.247 0.000 0.300 60 H C 1.659 176.953 175.328 -0.057 0.000 1.082 60 H CA 3.790 59.718 56.048 -0.201 0.000 1.308 60 H CB 0.063 29.734 29.762 -0.153 0.000 1.375 60 H HN -0.706 7.520 8.280 -0.069 0.013 0.495 61 V N -0.881 119.142 119.914 0.181 0.000 2.332 61 V HA -0.514 3.737 4.120 0.220 0.000 0.248 61 V C 2.483 178.570 176.094 -0.011 0.000 1.055 61 V CA 3.971 66.353 62.300 0.136 0.000 1.038 61 V CB -1.001 30.903 31.823 0.134 0.000 0.651 61 V HN -0.491 7.840 8.190 0.235 0.000 0.450 62 E N -0.904 119.275 120.200 -0.034 0.000 2.051 62 E HA -0.304 4.027 4.350 -0.031 0.000 0.192 62 E C 2.795 179.341 176.600 -0.089 0.000 0.991 62 E CA 2.762 59.132 56.400 -0.050 0.000 0.799 62 E CB -0.428 29.244 29.700 -0.046 0.000 0.748 62 E HN -0.533 7.806 8.360 -0.023 0.007 0.449 63 L N 0.753 121.897 121.223 -0.130 0.000 2.056 63 L HA -0.201 4.038 4.340 -0.167 0.000 0.207 63 L C 2.184 178.968 176.870 -0.142 0.000 1.078 63 L CA 2.769 57.516 54.840 -0.155 0.000 0.749 63 L CB 0.096 42.085 42.059 -0.116 0.000 0.901 63 L HN -0.511 7.637 8.230 -0.137 0.000 0.433 64 M N -2.316 117.156 119.600 -0.213 0.000 2.159 64 M HA -0.382 4.056 4.480 -0.070 0.000 0.263 64 M C 2.469 178.832 176.300 0.106 0.000 1.063 64 M CA 0.561 55.821 55.300 -0.066 0.000 1.110 64 M CB -2.093 30.454 32.600 -0.089 0.000 1.374 64 M HN 0.077 8.173 8.290 -0.324 0.000 0.411 65 D N -0.444 119.970 120.400 0.023 0.000 2.144 65 D HA -0.213 4.470 4.640 0.071 0.000 0.199 65 D C 2.438 178.743 176.300 0.008 0.000 0.984 65 D CA 3.256 57.276 54.000 0.034 0.000 0.834 65 D CB -0.154 40.650 40.800 0.007 0.000 0.955 65 D HN -0.186 8.076 8.370 -0.028 0.091 0.465 66 T N 2.238 116.748 114.554 -0.074 0.000 2.720 66 T HA -0.359 3.912 4.350 -0.133 0.000 0.268 66 T C 2.258 176.845 174.700 -0.187 0.000 1.037 66 T CA 4.727 66.716 62.100 -0.184 0.000 1.144 66 T CB -0.290 68.371 68.868 -0.344 0.000 0.864 66 T HN -0.562 7.504 8.240 -0.090 0.120 0.444 67 F N 1.497 121.445 119.950 -0.004 0.000 2.113 67 F HA -0.359 4.208 4.527 0.068 0.000 0.297 67 F C 1.876 177.733 175.800 0.095 0.000 1.103 67 F CA 4.209 62.258 58.000 0.082 0.000 1.248 67 F CB -0.627 38.510 39.000 0.227 0.000 0.999 67 F HN -0.410 7.823 8.300 0.032 0.086 0.475 68 S N 0.000 115.875 115.700 0.291 0.000 2.383 68 S HA -0.503 4.079 4.470 0.187 0.000 0.229 68 S C 1.637 176.302 174.600 0.109 0.000 1.030 68 S CA 4.052 62.361 58.200 0.181 0.000 1.002 68 S CB -0.571 62.718 63.200 0.147 0.000 0.829 68 S HN 0.445 8.944 8.310 0.314 0.000 0.467 69 K N 1.733 122.177 120.400 0.073 0.000 2.026 69 K HA -0.440 3.900 4.320 0.034 0.000 0.208 69 K C 2.107 178.727 176.600 0.033 0.000 1.048 69 K CA 3.286 59.593 56.287 0.034 0.000 0.929 69 K CB -0.209 32.290 32.500 -0.001 0.000 0.713 69 K HN 0.057 8.235 8.250 0.071 0.115 0.439 70 Q N -0.654 119.168 119.800 0.037 0.000 2.124 70 Q HA -0.314 4.037 4.340 0.018 0.000 0.202 70 Q C 2.598 178.639 176.000 0.068 0.000 0.977 70 Q CA 3.063 58.890 55.803 0.040 0.000 0.850 70 Q CB -0.020 28.741 28.738 0.039 0.000 0.901 70 Q HN -0.507 7.705 8.270 0.033 0.078 0.429 71 L N -0.660 120.622 121.223 0.100 0.000 2.042 71 L HA -0.285 4.106 4.340 0.085 0.000 0.210 71 L C 2.436 179.340 176.870 0.056 0.000 1.076 71 L CA 3.198 58.090 54.840 0.087 0.000 0.749 71 L CB -1.211 40.908 42.059 0.100 0.000 0.893 71 L HN 0.452 8.683 8.230 0.129 0.076 0.432 72 K N -2.582 117.848 120.400 0.050 0.000 2.057 72 K HA -0.356 3.984 4.320 0.033 0.000 0.207 72 K C 2.034 178.651 176.600 0.027 0.000 1.049 72 K CA 2.981 59.289 56.287 0.035 0.000 0.931 72 K CB -0.045 32.474 32.500 0.031 0.000 0.714 72 K HN -0.677 7.520 8.250 0.058 0.088 0.440 73 L N -2.603 118.635 121.223 0.026 0.000 2.044 73 L HA -0.227 4.123 4.340 0.016 0.000 0.205 73 L C 2.270 179.153 176.870 0.022 0.000 1.075 73 L CA 2.108 56.959 54.840 0.019 0.000 0.747 73 L CB 0.117 42.184 42.059 0.014 0.000 0.903 73 L HN -0.620 7.550 8.230 0.030 0.079 0.435 74 E N -2.958 117.259 120.200 0.030 0.000 2.152 74 E HA -0.179 4.186 4.350 0.024 0.000 0.192 74 E C 0.891 177.507 176.600 0.028 0.000 0.983 74 E CA 1.014 57.432 56.400 0.030 0.000 0.818 74 E CB 0.703 30.429 29.700 0.043 0.000 0.758 74 E HN 0.625 8.876 8.360 0.036 0.131 0.467 75 G N -0.360 108.458 108.800 0.030 0.000 2.291 75 G HA2 -0.425 3.584 3.960 0.025 0.000 0.271 75 G HA3 -0.425 3.547 3.960 0.019 0.000 0.271 75 G C -1.113 173.801 174.900 0.024 0.000 1.099 75 G CA 0.201 45.316 45.100 0.024 0.000 0.919 75 G HN 0.340 8.504 8.290 0.035 0.147 0.496 76 R N -0.986 119.533 120.500 0.032 0.000 2.732 76 R HA 0.206 4.556 4.340 0.017 0.000 0.278 76 R C -0.627 175.687 176.300 0.022 0.000 0.976 76 R CA -1.870 54.246 56.100 0.027 0.000 0.963 76 R CB 1.993 32.316 30.300 0.038 0.000 1.150 76 R HN -0.595 7.700 8.270 0.042 0.000 0.478 77 S N 0.137 115.841 115.700 0.006 0.000 2.596 77 S HA -0.088 4.382 4.470 0.001 0.000 0.298 77 S C 1.462 176.061 174.600 -0.001 0.000 1.255 77 S CA 0.093 58.291 58.200 -0.003 0.000 1.083 77 S CB 0.689 63.877 63.200 -0.021 0.000 0.837 77 S HN 0.216 8.527 8.310 0.001 0.000 0.499 78 E N 6.295 126.498 120.200 0.006 0.000 2.511 78 E HA -0.142 4.224 4.350 0.027 0.000 0.196 78 E C 0.942 177.525 176.600 -0.029 0.000 1.066 78 E CA 0.509 56.915 56.400 0.010 0.000 0.871 78 E CB -0.403 29.315 29.700 0.030 0.000 0.863 78 E HN 0.633 8.997 8.360 0.007 0.000 0.520 79 D N 1.853 122.229 120.400 -0.041 0.000 2.149 79 D HA -0.268 4.343 4.640 -0.048 0.000 0.198 79 D C 1.706 177.943 176.300 -0.105 0.000 0.990 79 D CA 2.919 56.883 54.000 -0.060 0.000 0.839 79 D CB -0.489 40.277 40.800 -0.056 0.000 0.948 79 D HN -0.506 7.749 8.370 -0.031 0.096 0.460 80 I N -0.025 120.469 120.570 -0.126 0.000 2.530 80 I HA -0.350 3.727 4.170 -0.154 0.000 0.257 80 I C 1.046 176.914 176.117 -0.414 0.000 1.179 80 I CA 2.327 63.513 61.300 -0.191 0.000 1.440 80 I CB 0.180 38.090 38.000 -0.149 0.000 1.087 80 I HN -0.854 7.282 8.210 -0.093 0.017 0.440 81 L N -1.042 119.963 121.223 -0.364 0.000 2.447 81 L HA -0.297 3.391 4.340 -1.087 0.000 0.225 81 L C 1.142 177.686 176.870 -0.543 0.000 1.148 81 L CA 2.513 57.029 54.840 -0.540 0.000 0.808 81 L CB -0.467 41.541 42.059 -0.085 0.000 0.928 81 L HN -0.196 7.753 8.230 -0.187 0.169 0.448 82 L N -2.492 118.535 121.223 -0.325 0.000 2.093 82 L HA -0.340 3.929 4.340 -0.119 0.000 0.208 82 L C 1.020 177.739 176.870 -0.251 0.000 1.085 82 L CA 3.199 57.926 54.840 -0.187 0.000 0.755 82 L CB -0.673 41.340 42.059 -0.078 0.000 0.904 82 L HN -0.092 7.795 8.230 -0.259 0.188 0.435 83 D N 0.267 120.445 120.400 -0.369 0.000 2.158 83 D HA -0.384 4.030 4.640 -0.377 0.000 0.197 83 D C 1.959 178.004 176.300 -0.424 0.000 0.995 83 D CA 3.088 56.827 54.000 -0.435 0.000 0.846 83 D CB -1.616 38.956 40.800 -0.381 0.000 0.941 83 D HN 0.110 8.140 8.370 -0.376 0.113 0.456 84 Y N -1.080 119.100 120.300 -0.201 0.000 2.224 84 Y HA -0.302 4.153 4.550 -0.158 0.000 0.289 84 Y C 2.639 178.590 175.900 0.085 0.000 1.146 84 Y CA 1.297 59.358 58.100 -0.066 0.000 1.182 84 Y CB -1.582 36.865 38.460 -0.023 0.000 0.983 84 Y HN -0.825 6.759 8.280 -1.144 0.010 0.524 85 R N -1.075 119.506 120.500 0.134 0.000 2.075 85 R HA -0.388 4.002 4.340 0.083 0.000 0.232 85 R C 2.408 178.682 176.300 -0.043 0.000 1.126 85 R CA 3.773 59.906 56.100 0.056 0.000 0.963 85 R CB -0.262 30.049 30.300 0.018 0.000 0.858 85 R HN -0.384 7.788 8.270 0.021 0.110 0.435 86 L N -1.596 119.538 121.223 -0.149 0.000 2.072 86 L HA -0.215 4.072 4.340 -0.088 0.000 0.205 86 L C 2.282 178.946 176.870 -0.344 0.000 1.079 86 L CA 3.039 57.749 54.840 -0.216 0.000 0.752 86 L CB -0.664 41.232 42.059 -0.273 0.000 0.906 86 L HN 0.395 8.422 8.230 -0.180 0.095 0.436 87 T N 0.455 114.675 114.554 -0.557 0.000 2.812 87 T HA -0.305 3.718 4.350 -0.546 0.000 0.264 87 T C 1.788 176.405 174.700 -0.139 0.000 1.042 87 T CA 4.728 66.525 62.100 -0.505 0.000 1.140 87 T CB -0.214 68.298 68.868 -0.593 0.000 0.870 87 T HN 0.836 8.541 8.240 -0.546 0.207 0.445 88 L N 2.957 124.210 121.223 0.049 0.000 2.017 88 L HA -0.129 4.437 4.340 0.376 0.000 0.208 88 L C 1.738 178.640 176.870 0.054 0.000 1.073 88 L CA 3.384 58.332 54.840 0.180 0.000 0.745 88 L CB -0.658 41.460 42.059 0.098 0.000 0.894 88 L HN 0.708 8.826 8.230 0.058 0.148 0.432 89 I N -1.736 118.835 120.570 0.002 0.000 2.252 89 I HA -0.556 3.622 4.170 0.013 0.000 0.245 89 I C 1.716 177.862 176.117 0.048 0.000 1.102 89 I CA 4.379 65.687 61.300 0.013 0.000 1.385 89 I CB -0.397 37.603 38.000 -0.001 0.000 1.064 89 I HN -0.157 7.935 8.210 -0.017 0.109 0.414 90 D N -0.031 120.392 120.400 0.039 0.000 2.117 90 D HA -0.242 4.455 4.640 0.096 0.000 0.197 90 D C 2.391 178.768 176.300 0.129 0.000 0.987 90 D CA 3.901 57.953 54.000 0.087 0.000 0.829 90 D CB 0.076 40.938 40.800 0.104 0.000 0.961 90 D HN -0.304 7.957 8.370 -0.005 0.105 0.460 91 V N 0.134 120.100 119.914 0.086 0.000 2.295 91 V HA -0.455 3.725 4.120 0.100 0.000 0.246 91 V C 1.716 177.935 176.094 0.208 0.000 1.049 91 V CA 3.989 66.352 62.300 0.105 0.000 1.024 91 V CB -0.135 31.694 31.823 0.010 0.000 0.648 91 V HN 0.181 8.274 8.190 0.036 0.119 0.447 92 I N -0.750 119.930 120.570 0.183 0.000 2.179 92 I HA -0.608 3.719 4.170 0.262 0.000 0.242 92 I C 1.692 177.930 176.117 0.203 0.000 1.088 92 I CA 4.361 65.782 61.300 0.202 0.000 1.357 92 I CB -0.641 37.439 38.000 0.132 0.000 1.051 92 I HN -0.201 8.095 8.210 0.142 0.000 0.409 93 A N -0.897 122.018 122.820 0.159 0.000 1.933 93 A HA -0.425 3.968 4.320 0.122 0.000 0.218 93 A C 1.503 179.184 177.584 0.162 0.000 1.175 93 A CA 3.217 55.336 52.037 0.136 0.000 0.628 93 A CB -0.961 18.095 19.000 0.094 0.000 0.814 93 A HN 0.305 8.428 8.150 0.135 0.108 0.444 94 H N 0.444 119.573 119.070 0.098 0.000 2.293 94 H HA -0.275 4.318 4.556 0.063 0.000 0.300 94 H C 2.265 177.645 175.328 0.087 0.000 1.082 94 H CA 3.726 59.825 56.048 0.085 0.000 1.308 94 H CB 0.505 30.320 29.762 0.088 0.000 1.375 94 H HN -0.159 8.089 8.280 0.287 0.205 0.495 95 L N -3.763 117.697 121.223 0.394 0.000 2.109 95 L HA -0.289 4.189 4.340 0.230 0.000 0.207 95 L C 1.053 178.059 176.870 0.227 0.000 1.086 95 L CA 2.979 57.975 54.840 0.259 0.000 0.760 95 L CB -0.398 41.818 42.059 0.261 0.000 0.910 95 L HN -0.296 8.166 8.230 0.386 0.000 0.437 96 C N 0.276 119.760 119.300 0.307 0.000 2.401 96 C HA -0.502 4.286 4.460 0.546 0.000 0.276 96 C C 2.071 177.212 174.990 0.253 0.000 1.233 96 C CA 4.603 63.826 59.018 0.342 0.000 1.753 96 C CB -2.116 25.754 27.740 0.218 0.000 2.029 96 C HN 0.680 8.975 8.230 0.286 0.107 0.478 97 E N 0.104 120.387 120.200 0.138 0.000 2.106 97 E HA -0.322 4.076 4.350 0.079 0.000 0.192 97 E C 1.852 178.480 176.600 0.046 0.000 0.984 97 E CA 2.961 59.401 56.400 0.065 0.000 0.806 97 E CB -0.351 29.339 29.700 -0.018 0.000 0.750 97 E HN -0.374 8.061 8.360 0.130 0.003 0.458 98 M N -0.280 119.327 119.600 0.011 0.000 2.213 98 M HA -0.329 4.096 4.480 -0.092 0.000 0.263 98 M C 2.128 178.393 176.300 -0.059 0.000 1.062 98 M CA 3.159 58.406 55.300 -0.088 0.000 1.105 98 M CB -0.731 31.776 32.600 -0.155 0.000 1.385 98 M HN -0.672 7.534 8.290 0.045 0.111 0.417 99 Y N -1.447 118.956 120.300 0.172 0.000 2.181 99 Y HA -0.391 4.403 4.550 0.408 0.000 0.288 99 Y C 1.642 177.627 175.900 0.142 0.000 1.146 99 Y CA 3.347 61.591 58.100 0.239 0.000 1.164 99 Y CB -0.675 37.907 38.460 0.204 0.000 0.982 99 Y HN -0.213 8.043 8.280 0.149 0.113 0.515 100 R N -2.469 118.177 120.500 0.244 0.000 2.091 100 R HA -0.331 4.096 4.340 0.146 0.000 0.238 100 R C 2.717 179.074 176.300 0.096 0.000 1.136 100 R CA 2.767 58.952 56.100 0.143 0.000 0.959 100 R CB 0.103 30.461 30.300 0.097 0.000 0.856 100 R HN -0.667 7.668 8.270 0.244 0.082 0.437 101 R N -3.373 117.162 120.500 0.058 0.000 2.189 101 R HA -0.144 4.206 4.340 0.017 0.000 0.218 101 R C 0.900 177.209 176.300 0.014 0.000 1.074 101 R CA 2.234 58.342 56.100 0.013 0.000 0.991 101 R CB -0.061 30.220 30.300 -0.033 0.000 0.883 101 R HN -0.236 7.985 8.270 0.056 0.083 0.457 102 S N -2.724 113.005 115.700 0.050 0.000 2.660 102 S HA -0.098 4.366 4.470 -0.011 0.000 0.223 102 S C -0.366 174.324 174.600 0.151 0.000 0.963 102 S CA 0.960 59.209 58.200 0.081 0.000 0.932 102 S CB 0.180 63.503 63.200 0.204 0.000 0.775 102 S HN -0.298 7.904 8.310 0.089 0.162 0.531 103 I N 2.727 123.369 120.570 0.119 0.000 2.388 103 I HA 0.293 4.531 4.170 0.114 0.000 0.281 103 I C -2.186 173.969 176.117 0.064 0.000 1.046 103 I CA -3.562 57.799 61.300 0.102 0.000 1.187 103 I CB 0.304 38.364 38.000 0.101 0.000 1.351 103 I HN -0.737 7.326 8.210 0.101 0.207 0.472 104 P HA 0.115 4.553 4.420 0.031 0.000 0.276 104 P C -1.028 176.291 177.300 0.033 0.000 1.264 104 P CA -0.329 62.794 63.100 0.037 0.000 0.769 104 P CB -0.010 31.711 31.700 0.035 0.000 0.840 105 R N 3.113 123.629 120.500 0.026 0.000 2.686 105 R HA 0.230 4.584 4.340 0.023 0.000 0.286 105 R C -0.787 175.523 176.300 0.017 0.000 0.969 105 R CA -0.684 55.429 56.100 0.022 0.000 0.898 105 R CB 2.070 32.383 30.300 0.023 0.000 1.183 105 R HN 0.196 8.481 8.270 0.024 0.000 0.456 106 E N 2.308 122.516 120.200 0.015 0.000 2.248 106 E HA 0.214 4.571 4.350 0.011 0.000 0.272 106 E C -0.461 176.146 176.600 0.010 0.000 1.008 106 E CA -0.125 56.282 56.400 0.012 0.000 0.856 106 E CB 0.674 30.381 29.700 0.011 0.000 1.120 106 E HN 0.138 8.507 8.360 0.016 0.000 0.397 107 V N 0.000 119.919 119.914 0.009 0.000 2.409 107 V HA 0.000 4.124 4.120 0.007 0.000 0.244 107 V CA 0.000 62.304 62.300 0.008 0.000 1.235 107 V CB 0.000 31.828 31.823 0.008 0.000 1.184 107 V HN 0.000 8.195 8.190 0.008 0.000 0.556