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 1q6b_13_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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 M N -1.166 118.434 119.600 0.000 0.000 7.318 2 M HA -0.306 4.174 4.480 -0.000 0.000 0.157 2 M C -1.513 174.787 176.300 0.000 0.000 0.481 2 M CA 0.498 55.798 55.300 -0.000 0.000 1.311 2 M CB 0.615 33.215 32.600 -0.000 0.000 0.422 2 M HN 0.052 8.342 8.290 0.000 0.000 0.190 3 A N 1.708 124.528 122.820 0.000 0.000 2.435 3 A HA -0.121 4.200 4.320 0.000 0.000 0.686 3 A C -1.828 175.757 177.584 0.001 0.000 0.138 3 A CA 0.310 52.347 52.037 0.000 0.000 0.025 3 A CB 0.133 19.134 19.000 0.000 0.000 3.974 3 A HN 0.155 8.305 8.150 0.000 0.000 0.548 4 R N 2.389 122.889 120.500 0.001 0.000 2.541 4 R HA 0.155 4.495 4.340 0.001 0.000 0.332 4 R C 0.470 176.771 176.300 0.002 0.000 0.951 4 R CA -0.278 55.823 56.100 0.001 0.000 1.136 4 R CB 0.545 30.846 30.300 0.001 0.000 1.449 4 R HN 0.450 8.720 8.270 0.001 0.000 0.531 5 M N 0.798 120.399 119.600 0.002 0.000 3.288 5 M HA -0.264 4.355 4.480 0.003 -0.138 0.291 5 M C -0.115 176.187 176.300 0.003 0.000 1.067 5 M CA 2.470 57.772 55.300 0.003 0.000 1.066 5 M CB 0.173 32.774 32.600 0.003 0.000 1.172 5 M HN -0.340 7.951 8.290 0.001 0.000 0.584 6 S N -3.036 112.666 115.700 0.003 0.000 3.548 6 S HA -0.224 4.248 4.470 0.002 0.000 0.698 6 S C -1.008 173.594 174.600 0.004 0.000 2.212 6 S CA 0.787 58.988 58.200 0.003 0.000 2.310 6 S CB -0.599 62.603 63.200 0.003 0.000 0.322 6 S HN -0.004 8.308 8.310 0.002 0.000 1.416 7 P HA -0.127 4.297 4.420 0.006 0.000 0.231 7 P C -0.145 177.160 177.300 0.007 0.000 1.158 7 P CA 1.782 64.886 63.100 0.006 0.000 0.763 7 P CB -0.141 31.563 31.700 0.006 0.000 0.805 8 A N -0.855 121.969 122.820 0.006 0.000 1.986 8 A HA -0.340 3.984 4.320 0.007 0.000 0.220 8 A C 1.835 179.423 177.584 0.006 0.000 1.171 8 A CA 3.026 55.067 52.037 0.006 0.000 0.640 8 A CB -0.954 18.049 19.000 0.005 0.000 0.811 8 A HN 0.003 8.061 8.150 0.005 0.095 0.451 9 D N -2.298 118.106 120.400 0.007 0.000 2.117 9 D HA -0.288 4.355 4.640 0.005 0.000 0.197 9 D C 2.358 178.663 176.300 0.009 0.000 0.987 9 D CA 3.400 57.404 54.000 0.007 0.000 0.829 9 D CB -0.631 40.175 40.800 0.009 0.000 0.961 9 D HN -0.423 7.931 8.370 0.006 0.020 0.460 10 K N -0.484 119.923 120.400 0.011 0.000 2.147 10 K HA -0.302 4.028 4.320 0.016 0.000 0.205 10 K C 2.456 179.062 176.600 0.010 0.000 1.049 10 K CA 2.704 58.998 56.287 0.013 0.000 0.936 10 K CB -0.137 32.371 32.500 0.013 0.000 0.722 10 K HN -0.412 7.747 8.250 0.011 0.098 0.446 11 R N -1.927 118.579 120.500 0.010 0.000 2.075 11 R HA -0.227 4.122 4.340 0.015 0.000 0.232 11 R C 2.480 178.785 176.300 0.009 0.000 1.126 11 R CA 2.081 58.188 56.100 0.012 0.000 0.963 11 R CB -0.725 29.582 30.300 0.012 0.000 0.858 11 R HN -0.400 7.754 8.270 0.010 0.122 0.435 12 K N 0.626 121.030 120.400 0.006 0.000 2.097 12 K HA -0.210 4.332 4.320 0.005 -0.219 0.206 12 K C 2.695 179.295 176.600 -0.001 0.000 1.049 12 K CA 3.163 59.452 56.287 0.003 0.000 0.933 12 K CB -0.360 32.140 32.500 0.000 0.000 0.717 12 K HN -0.156 8.012 8.250 0.006 0.085 0.442 13 L N -1.025 120.196 121.223 -0.004 0.000 2.083 13 L HA -0.299 4.027 4.340 -0.023 0.000 0.209 13 L C 2.280 179.136 176.870 -0.023 0.000 1.083 13 L CA 2.954 57.784 54.840 -0.016 0.000 0.752 13 L CB -0.085 41.969 42.059 -0.009 0.000 0.899 13 L HN -0.002 8.121 8.230 0.001 0.107 0.433 14 L N -1.852 119.366 121.223 -0.007 0.000 2.093 14 L HA -0.442 3.884 4.340 -0.023 0.000 0.208 14 L C 2.087 178.975 176.870 0.030 0.000 1.085 14 L CA 2.990 57.833 54.840 0.004 0.000 0.755 14 L CB -1.089 40.985 42.059 0.025 0.000 0.904 14 L HN -0.165 7.948 8.230 0.001 0.117 0.435 15 D N -0.321 120.093 120.400 0.023 0.000 2.123 15 D HA -0.337 4.325 4.640 0.036 0.000 0.196 15 D C 2.688 179.012 176.300 0.039 0.000 0.992 15 D CA 3.791 57.809 54.000 0.029 0.000 0.833 15 D CB -0.734 40.076 40.800 0.016 0.000 0.954 15 D HN 0.276 8.565 8.370 0.015 0.090 0.455 16 E N -0.348 119.866 120.200 0.024 0.000 2.110 16 E HA -0.271 4.100 4.350 0.035 0.000 0.193 16 E C 2.509 179.150 176.600 0.069 0.000 0.988 16 E CA 2.691 59.109 56.400 0.030 0.000 0.804 16 E CB -0.081 29.619 29.700 -0.000 0.000 0.745 16 E HN -0.654 7.707 8.360 0.010 0.004 0.458 17 L N -1.283 119.972 121.223 0.054 0.000 2.083 17 L HA -0.459 3.956 4.340 0.125 0.000 0.209 17 L C 1.999 179.080 176.870 0.351 0.000 1.083 17 L CA 3.654 58.574 54.840 0.134 0.000 0.752 17 L CB -0.570 41.462 42.059 -0.046 0.000 0.899 17 L HN -0.490 7.634 8.230 0.013 0.114 0.433 18 R N -0.969 119.667 120.500 0.227 0.000 2.073 18 R HA -0.402 4.093 4.340 0.259 0.000 0.234 18 R C 2.877 179.276 176.300 0.165 0.000 1.134 18 R CA 3.840 60.057 56.100 0.195 0.000 0.952 18 R CB -0.380 29.972 30.300 0.087 0.000 0.850 18 R HN 0.112 8.361 8.270 0.147 0.109 0.433 19 S N 0.685 116.461 115.700 0.126 0.000 2.368 19 S HA -0.252 4.261 4.470 0.072 0.000 0.224 19 S C 2.226 176.915 174.600 0.148 0.000 1.029 19 S CA 3.910 62.171 58.200 0.101 0.000 0.988 19 S CB -0.144 63.096 63.200 0.067 0.000 0.838 19 S HN -0.562 7.737 8.310 0.110 0.076 0.462 20 I N 2.601 123.286 120.570 0.193 0.000 2.142 20 I HA -0.497 3.766 4.170 0.154 0.000 0.240 20 I C 1.770 178.049 176.117 0.269 0.000 1.078 20 I CA 4.239 65.671 61.300 0.219 0.000 1.343 20 I CB -0.036 38.121 38.000 0.262 0.000 1.046 20 I HN 0.445 8.657 8.210 0.187 0.110 0.405 21 Y N -0.301 120.111 120.300 0.186 0.000 2.114 21 Y HA -0.499 3.937 4.550 -0.191 0.000 0.282 21 Y C 1.580 177.493 175.900 0.022 0.000 1.165 21 Y CA 1.994 60.095 58.100 0.002 0.000 1.148 21 Y CB -0.478 38.019 38.460 0.060 0.000 0.972 21 Y HN 0.516 8.989 8.280 0.531 0.126 0.504 22 R N -2.697 117.962 120.500 0.264 0.000 2.133 22 R HA -0.441 4.034 4.340 0.225 0.000 0.247 22 R C 2.321 178.742 176.300 0.201 0.000 1.151 22 R CA 3.838 60.053 56.100 0.191 0.000 0.971 22 R CB -0.429 29.927 30.300 0.093 0.000 0.866 22 R HN 0.009 8.328 8.270 0.265 0.110 0.447 23 T N 0.964 115.616 114.554 0.163 0.000 2.904 23 T HA -0.207 4.214 4.350 0.119 0.000 0.267 23 T C 1.452 176.214 174.700 0.105 0.000 1.059 23 T CA 4.236 66.410 62.100 0.122 0.000 1.137 23 T CB -0.528 68.400 68.868 0.099 0.000 0.879 23 T HN -0.427 7.779 8.240 0.173 0.137 0.467 24 I N 1.854 122.488 120.570 0.106 0.000 2.113 24 I HA -0.474 3.723 4.170 0.045 0.000 0.238 24 I C 1.410 177.559 176.117 0.053 0.000 1.070 24 I CA 2.371 63.702 61.300 0.052 0.000 1.332 24 I CB -1.497 36.475 38.000 -0.046 0.000 1.044 24 I HN -0.169 7.991 8.210 0.147 0.138 0.402 25 V N -1.316 118.598 119.914 -0.000 0.000 2.453 25 V HA -0.537 3.397 4.120 -0.310 0.000 0.252 25 V C 2.580 178.635 176.094 -0.066 0.000 1.068 25 V CA 4.058 66.227 62.300 -0.218 0.000 1.070 25 V CB -0.561 30.978 31.823 -0.473 0.000 0.664 25 V HN -0.357 7.890 8.190 0.096 0.000 0.461 26 L N -3.336 117.918 121.223 0.051 0.000 2.072 26 L HA -0.265 4.129 4.340 0.090 0.000 0.205 26 L C 1.077 178.012 176.870 0.107 0.000 1.079 26 L CA 2.329 57.227 54.840 0.096 0.000 0.752 26 L CB 0.187 42.318 42.059 0.120 0.000 0.906 26 L HN -0.810 7.351 8.230 0.084 0.119 0.436 27 E N -4.796 115.463 120.200 0.100 0.000 2.481 27 E HA -0.012 4.383 4.350 0.075 0.000 0.198 27 E C 2.422 179.066 176.600 0.074 0.000 1.027 27 E CA 0.294 56.742 56.400 0.079 0.000 0.900 27 E CB 0.552 30.284 29.700 0.054 0.000 0.993 27 E HN -0.051 8.166 8.360 0.095 0.200 0.482 28 Y N 2.349 122.612 120.300 -0.062 0.000 2.145 28 Y HA -0.306 4.116 4.550 -0.213 0.000 0.286 28 Y C 0.084 175.819 175.900 -0.275 0.000 1.145 28 Y CA 3.810 61.793 58.100 -0.196 0.000 1.148 28 Y CB 0.204 38.508 38.460 -0.261 0.000 0.981 28 Y HN 0.570 8.725 8.280 0.199 0.245 0.507 29 F N -4.250 115.685 119.950 -0.025 0.000 2.664 29 F HA 0.050 4.476 4.527 -0.169 0.000 0.301 29 F C -0.637 175.127 175.800 -0.060 0.000 1.126 29 F CA 0.009 57.966 58.000 -0.072 0.000 1.373 29 F CB -0.535 38.476 39.000 0.018 0.000 1.042 29 F HN -0.045 8.478 8.300 0.372 0.000 0.535 30 N N 0.575 119.305 118.700 0.050 0.000 2.204 30 N HA -0.171 4.608 4.740 0.065 0.000 0.232 30 N C 0.508 176.019 175.510 0.001 0.000 1.340 30 N CA 0.585 53.655 53.050 0.033 0.000 0.883 30 N CB 0.347 38.840 38.487 0.010 0.000 1.109 30 N HN -0.622 7.533 8.380 0.005 0.228 0.470 31 T N -7.880 106.675 114.554 0.003 0.000 2.969 31 T HA 0.152 4.494 4.350 -0.015 0.000 0.250 31 T C -0.902 173.788 174.700 -0.017 0.000 1.021 31 T CA 0.926 63.022 62.100 -0.007 0.000 1.003 31 T CB 1.104 69.976 68.868 0.006 0.000 1.040 31 T HN -0.182 8.065 8.240 0.011 0.000 0.492 32 D N -0.547 119.845 120.400 -0.013 0.000 2.601 32 D HA 0.074 4.701 4.640 -0.021 0.000 0.350 32 D C -1.288 175.006 176.300 -0.009 0.000 1.386 32 D CA -0.002 53.990 54.000 -0.013 0.000 0.929 32 D CB 1.703 42.500 40.800 -0.006 0.000 1.456 32 D HN -0.596 7.798 8.370 -0.006 -0.028 0.430 33 A N 0.368 123.183 122.820 -0.007 0.000 2.520 33 A HA -0.076 4.248 4.320 0.007 0.000 0.235 33 A C 0.386 177.967 177.584 -0.004 0.000 1.065 33 A CA 1.004 53.041 52.037 0.001 0.000 0.764 33 A CB 0.691 19.697 19.000 0.010 0.000 1.002 33 A HN -0.380 8.065 8.150 -0.009 -0.300 0.502 34 K N 2.633 123.036 120.400 0.004 0.000 2.480 34 K HA -0.030 4.290 4.320 -0.001 0.000 0.241 34 K C -0.133 176.471 176.600 0.007 0.000 1.261 34 K CA 0.158 56.447 56.287 0.004 0.000 1.193 34 K CB -2.523 29.982 32.500 0.008 0.000 1.598 34 K HN 0.259 8.515 8.250 0.009 0.000 0.278 35 V N 2.332 122.245 119.914 -0.001 0.000 2.427 35 V HA -0.492 3.634 4.120 0.009 0.000 0.248 35 V C 1.107 177.200 176.094 -0.003 0.000 1.051 35 V CA 3.850 66.149 62.300 -0.001 0.000 1.048 35 V CB -0.013 31.805 31.823 -0.009 0.000 0.666 35 V HN -0.241 7.883 8.190 -0.011 0.060 0.456 36 N N -0.344 118.358 118.700 0.004 0.000 2.061 36 N HA -0.504 4.255 4.740 0.032 0.000 0.193 36 N C 1.708 177.233 175.510 0.025 0.000 1.030 36 N CA 4.285 57.348 53.050 0.022 0.000 0.856 36 N CB -0.187 38.315 38.487 0.024 0.000 1.023 36 N HN 0.466 8.831 8.380 -0.000 0.014 0.424 37 E N -0.285 119.927 120.200 0.020 0.000 2.106 37 E HA -0.309 4.056 4.350 0.025 0.000 0.192 37 E C 2.533 179.150 176.600 0.029 0.000 0.984 37 E CA 3.063 59.477 56.400 0.023 0.000 0.806 37 E CB -0.376 29.334 29.700 0.017 0.000 0.750 37 E HN -0.170 8.199 8.360 0.015 0.000 0.458 38 R N -1.148 119.369 120.500 0.027 0.000 2.066 38 R HA -0.211 4.159 4.340 0.049 0.000 0.232 38 R C 2.701 179.028 176.300 0.045 0.000 1.131 38 R CA 2.177 58.300 56.100 0.038 0.000 0.955 38 R CB -0.327 29.992 30.300 0.031 0.000 0.851 38 R HN -0.847 7.342 8.270 0.020 0.094 0.432 39 I N -0.014 120.558 120.570 0.003 0.000 2.286 39 I HA -0.517 3.609 4.170 -0.073 0.000 0.248 39 I C 1.464 177.623 176.117 0.069 0.000 1.115 39 I CA 4.182 65.467 61.300 -0.025 0.000 1.392 39 I CB -0.490 37.449 38.000 -0.102 0.000 1.065 39 I HN 0.878 8.946 8.210 -0.006 0.138 0.418 40 D N 0.180 120.617 120.400 0.062 0.000 2.092 40 D HA -0.417 4.268 4.640 0.074 0.000 0.193 40 D C 2.047 178.393 176.300 0.077 0.000 0.994 40 D CA 4.301 58.342 54.000 0.068 0.000 0.828 40 D CB -0.037 40.792 40.800 0.047 0.000 0.963 40 D HN 0.239 8.430 8.370 0.044 0.206 0.450 41 E N 0.427 120.669 120.200 0.069 0.000 2.085 41 E HA -0.325 4.034 4.350 0.015 0.000 0.194 41 E C 1.987 178.625 176.600 0.063 0.000 0.994 41 E CA 3.095 59.524 56.400 0.048 0.000 0.801 41 E CB -0.152 29.573 29.700 0.042 0.000 0.743 41 E HN -0.496 7.902 8.360 0.063 0.000 0.453 42 F N 0.439 120.371 119.950 -0.031 0.000 2.113 42 F HA -0.413 4.100 4.527 -0.024 0.000 0.297 42 F C 1.569 177.355 175.800 -0.023 0.000 1.103 42 F CA 4.051 62.024 58.000 -0.045 0.000 1.248 42 F CB 0.248 39.176 39.000 -0.121 0.000 0.999 42 F HN -0.528 7.821 8.300 0.232 0.090 0.475 43 V N -0.892 119.176 119.914 0.257 0.000 2.407 43 V HA -0.685 3.550 4.120 0.191 0.000 0.248 43 V C 1.930 178.096 176.094 0.119 0.000 1.055 43 V CA 4.887 67.283 62.300 0.160 0.000 1.049 43 V CB -0.164 31.722 31.823 0.105 0.000 0.662 43 V HN 0.807 8.972 8.190 0.259 0.181 0.455 44 S N 1.510 117.270 115.700 0.101 0.000 2.345 44 S HA -0.247 4.352 4.470 0.215 0.000 0.219 44 S C 1.959 176.627 174.600 0.113 0.000 1.031 44 S CA 3.828 62.103 58.200 0.125 0.000 0.984 44 S CB -0.534 62.698 63.200 0.052 0.000 0.874 44 S HN 0.475 8.615 8.310 0.085 0.221 0.451 45 K N 2.363 122.758 120.400 -0.008 0.000 2.057 45 K HA -0.299 4.030 4.320 0.017 0.000 0.207 45 K C 2.204 178.800 176.600 -0.007 0.000 1.049 45 K CA 3.275 59.540 56.287 -0.036 0.000 0.931 45 K CB -0.213 32.198 32.500 -0.148 0.000 0.714 45 K HN 0.259 8.372 8.250 -0.044 0.111 0.440 46 A N -0.394 122.359 122.820 -0.111 0.000 1.892 46 A HA -0.312 3.939 4.320 -0.115 0.000 0.218 46 A C 1.192 178.901 177.584 0.208 0.000 1.188 46 A CA 3.381 55.388 52.037 -0.050 0.000 0.631 46 A CB -0.677 18.267 19.000 -0.093 0.000 0.822 46 A HN 0.296 8.320 8.150 -0.210 0.000 0.447 47 F N -0.059 119.961 119.950 0.116 0.000 2.163 47 F HA -0.178 4.538 4.527 0.315 0.000 0.297 47 F C 2.112 178.004 175.800 0.153 0.000 1.094 47 F CA 0.186 58.323 58.000 0.227 0.000 1.290 47 F CB -0.044 39.114 39.000 0.264 0.000 1.017 47 F HN -0.725 7.772 8.300 0.329 0.000 0.483 48 F N 1.964 121.787 119.950 -0.211 0.000 2.134 48 F HA -0.376 3.787 4.527 -0.607 0.000 0.299 48 F C 0.939 176.623 175.800 -0.194 0.000 1.097 48 F CA 2.744 60.538 58.000 -0.344 0.000 1.264 48 F CB 0.513 39.388 39.000 -0.209 0.000 1.001 48 F HN 0.367 8.635 8.300 0.236 0.173 0.479 49 A N -3.345 119.550 122.820 0.125 0.000 2.346 49 A HA -0.029 4.338 4.320 0.079 0.000 0.242 49 A C -1.461 176.135 177.584 0.019 0.000 1.323 49 A CA -0.832 51.247 52.037 0.070 0.000 0.940 49 A CB -0.698 18.338 19.000 0.060 0.000 0.943 49 A HN 0.320 8.437 8.150 0.156 0.127 0.501 50 D N -1.943 118.451 120.400 -0.009 0.000 2.755 50 D HA -0.448 4.245 4.640 0.088 0.000 0.227 50 D C -1.211 175.127 176.300 0.063 0.000 1.211 50 D CA 1.229 55.248 54.000 0.031 0.000 0.663 50 D CB -1.554 39.233 40.800 -0.023 0.000 0.983 50 D HN -0.545 7.656 8.370 -0.085 0.117 0.407 51 I N -2.301 118.334 120.570 0.110 0.000 2.428 51 I HA 0.009 4.218 4.170 0.064 0.000 0.296 51 I C -0.491 175.696 176.117 0.117 0.000 0.985 51 I CA -0.276 61.081 61.300 0.094 0.000 1.260 51 I CB 1.118 39.163 38.000 0.074 0.000 1.389 51 I HN -0.144 8.164 8.210 0.163 0.000 0.484 52 S N 3.038 118.792 115.700 0.089 0.000 2.617 52 S HA 0.105 4.625 4.470 0.083 0.000 0.283 52 S C 1.594 176.260 174.600 0.110 0.000 1.189 52 S CA -1.793 56.458 58.200 0.085 0.000 1.036 52 S CB 1.546 64.779 63.200 0.056 0.000 1.014 52 S HN -0.066 8.288 8.310 0.074 0.000 0.522 53 V N 5.002 124.984 119.914 0.114 0.000 2.380 53 V HA -0.424 3.788 4.120 0.153 0.000 0.251 53 V C 1.230 177.392 176.094 0.113 0.000 1.063 53 V CA 3.727 66.101 62.300 0.124 0.000 1.055 53 V CB 0.064 31.949 31.823 0.104 0.000 0.657 53 V HN 0.603 8.852 8.190 0.098 0.000 0.455 54 S N -1.730 114.025 115.700 0.091 0.000 2.400 54 S HA -0.412 4.110 4.470 0.087 0.000 0.232 54 S C 2.104 176.768 174.600 0.106 0.000 1.025 54 S CA 3.405 61.657 58.200 0.087 0.000 0.993 54 S CB -0.495 62.745 63.200 0.067 0.000 0.808 54 S HN -0.305 8.040 8.310 0.078 0.012 0.478 55 Q N 1.440 121.305 119.800 0.109 0.000 2.084 55 Q HA -0.170 4.388 4.340 0.103 -0.156 0.202 55 Q C 2.776 178.880 176.000 0.173 0.000 0.978 55 Q CA 2.735 58.609 55.803 0.118 0.000 0.844 55 Q CB -0.589 28.208 28.738 0.098 0.000 0.898 55 Q HN -0.237 7.966 8.270 0.100 0.128 0.426 56 V N 0.192 120.234 119.914 0.212 0.000 2.427 56 V HA -0.436 3.930 4.120 0.410 0.000 0.248 56 V C 1.977 178.251 176.094 0.299 0.000 1.051 56 V CA 3.533 66.023 62.300 0.317 0.000 1.048 56 V CB -0.355 31.657 31.823 0.314 0.000 0.666 56 V HN -0.611 7.689 8.190 0.183 0.000 0.456 57 L N -1.045 120.303 121.223 0.208 0.000 2.046 57 L HA -0.452 4.011 4.340 0.204 0.000 0.208 57 L C 2.380 179.379 176.870 0.215 0.000 1.077 57 L CA 3.450 58.407 54.840 0.195 0.000 0.747 57 L CB -1.122 41.015 42.059 0.130 0.000 0.896 57 L HN -0.601 7.630 8.230 0.172 0.102 0.432 58 E N -0.476 119.825 120.200 0.169 0.000 2.046 58 E HA -0.309 4.107 4.350 0.111 0.000 0.190 58 E C 2.682 179.364 176.600 0.137 0.000 0.982 58 E CA 3.118 59.595 56.400 0.130 0.000 0.800 58 E CB -0.081 29.679 29.700 0.100 0.000 0.756 58 E HN -0.458 7.987 8.360 0.158 0.010 0.449 59 I N -0.213 120.469 120.570 0.185 0.000 2.361 59 I HA -0.392 3.850 4.170 0.119 0.000 0.251 59 I C 2.100 178.305 176.117 0.147 0.000 1.133 59 I CA 4.028 65.441 61.300 0.187 0.000 1.413 59 I CB -0.102 38.083 38.000 0.308 0.000 1.073 59 I HN 0.072 8.408 8.210 0.209 0.000 0.424 60 H N 0.927 120.066 119.070 0.114 0.000 2.293 60 H HA -0.285 4.163 4.556 -0.181 0.000 0.300 60 H C 2.026 177.358 175.328 0.007 0.000 1.082 60 H CA 4.521 60.578 56.048 0.015 0.000 1.308 60 H CB -0.042 29.788 29.762 0.114 0.000 1.375 60 H HN 0.087 8.369 8.280 0.361 0.214 0.495 61 V N -0.440 119.491 119.914 0.029 0.000 2.282 61 V HA -0.661 3.411 4.120 -0.080 0.000 0.249 61 V C 2.007 178.055 176.094 -0.077 0.000 1.057 61 V CA 4.661 66.939 62.300 -0.036 0.000 1.032 61 V CB -0.317 31.534 31.823 0.046 0.000 0.645 61 V HN 0.090 8.393 8.190 0.188 0.000 0.447 62 E N -0.426 119.747 120.200 -0.044 0.000 2.077 62 E HA -0.354 3.966 4.350 -0.049 0.000 0.193 62 E C 2.485 179.013 176.600 -0.120 0.000 0.989 62 E CA 3.119 59.484 56.400 -0.058 0.000 0.800 62 E CB 0.075 29.761 29.700 -0.023 0.000 0.746 62 E HN -0.060 8.298 8.360 0.001 0.002 0.452 63 L N 0.821 121.947 121.223 -0.163 0.000 2.027 63 L HA -0.251 3.912 4.340 -0.295 0.000 0.206 63 L C 1.966 178.738 176.870 -0.163 0.000 1.074 63 L CA 3.231 57.925 54.840 -0.243 0.000 0.745 63 L CB 0.102 41.979 42.059 -0.304 0.000 0.898 63 L HN 0.262 8.220 8.230 -0.136 0.190 0.433 64 M N -2.180 117.314 119.600 -0.176 0.000 2.213 64 M HA -0.391 4.240 4.480 0.251 0.000 0.263 64 M C 2.586 178.885 176.300 -0.003 0.000 1.062 64 M CA 2.065 57.339 55.300 -0.044 0.000 1.105 64 M CB -1.912 30.507 32.600 -0.301 0.000 1.385 64 M HN 0.976 8.930 8.290 -0.340 0.132 0.417 65 D N 0.164 120.521 120.400 -0.071 0.000 2.117 65 D HA -0.222 4.400 4.640 -0.030 0.000 0.197 65 D C 2.133 178.395 176.300 -0.063 0.000 0.987 65 D CA 3.625 57.594 54.000 -0.052 0.000 0.829 65 D CB -0.175 40.592 40.800 -0.056 0.000 0.961 65 D HN 0.221 8.313 8.370 -0.110 0.212 0.460 66 T N 2.667 117.138 114.554 -0.139 0.000 2.746 66 T HA -0.363 3.896 4.350 -0.152 0.000 0.267 66 T C 2.252 176.833 174.700 -0.199 0.000 1.039 66 T CA 4.954 66.923 62.100 -0.218 0.000 1.142 66 T CB 0.015 68.658 68.868 -0.375 0.000 0.866 66 T HN -0.243 7.714 8.240 -0.160 0.187 0.444 67 F N 1.371 121.303 119.950 -0.029 0.000 2.186 67 F HA -0.076 4.459 4.527 0.014 0.000 0.299 67 F C 2.025 177.807 175.800 -0.031 0.000 1.090 67 F CA 2.418 60.419 58.000 0.001 0.000 1.307 67 F CB -0.752 38.292 39.000 0.073 0.000 1.019 67 F HN 0.347 8.498 8.300 -0.121 0.076 0.489 68 S N -0.484 115.291 115.700 0.125 0.000 2.359 68 S HA -0.376 4.113 4.470 0.033 0.000 0.224 68 S C 2.183 176.798 174.600 0.026 0.000 1.035 68 S CA 3.760 61.987 58.200 0.045 0.000 1.018 68 S CB -0.505 62.702 63.200 0.012 0.000 0.876 68 S HN 0.192 8.363 8.310 0.108 0.203 0.448 69 K N 0.247 120.653 120.400 0.010 0.000 2.148 69 K HA -0.382 3.936 4.320 -0.003 0.000 0.204 69 K C 2.303 178.911 176.600 0.012 0.000 1.050 69 K CA 3.085 59.371 56.287 -0.002 0.000 0.942 69 K CB -0.385 32.102 32.500 -0.023 0.000 0.724 69 K HN -0.519 7.730 8.250 -0.001 0.000 0.446 70 Q N 0.647 120.470 119.800 0.038 0.000 1.993 70 Q HA -0.337 4.026 4.340 0.039 0.000 0.202 70 Q C 2.286 178.323 176.000 0.061 0.000 0.984 70 Q CA 3.283 59.126 55.803 0.067 0.000 0.837 70 Q CB -0.040 28.796 28.738 0.164 0.000 0.902 70 Q HN -0.508 7.662 8.270 0.044 0.126 0.423 71 L N -1.539 119.722 121.223 0.062 0.000 2.043 71 L HA -0.354 3.997 4.340 0.019 0.000 0.212 71 L C 2.301 179.175 176.870 0.006 0.000 1.075 71 L CA 2.789 57.641 54.840 0.019 0.000 0.752 71 L CB -1.469 40.581 42.059 -0.014 0.000 0.891 71 L HN 0.378 8.662 8.230 0.090 0.000 0.432 72 K N -2.213 118.191 120.400 0.005 0.000 2.113 72 K HA -0.338 3.978 4.320 -0.007 0.000 0.208 72 K C 2.394 178.995 176.600 0.001 0.000 1.047 72 K CA 3.113 59.399 56.287 -0.001 0.000 0.928 72 K CB -0.397 32.102 32.500 -0.002 0.000 0.716 72 K HN -0.626 7.625 8.250 0.011 0.006 0.446 73 L N -2.993 118.234 121.223 0.007 0.000 2.072 73 L HA -0.240 4.102 4.340 0.003 0.000 0.205 73 L C 2.132 179.007 176.870 0.008 0.000 1.079 73 L CA 2.073 56.917 54.840 0.007 0.000 0.752 73 L CB 0.060 42.125 42.059 0.011 0.000 0.906 73 L HN -0.519 7.607 8.230 0.012 0.111 0.436 74 E N -3.229 116.979 120.200 0.012 0.000 2.150 74 E HA -0.135 4.222 4.350 0.011 0.000 0.193 74 E C 1.720 178.320 176.600 -0.001 0.000 0.985 74 E CA 0.075 56.481 56.400 0.009 0.000 0.814 74 E CB 0.310 30.018 29.700 0.014 0.000 0.752 74 E HN 0.051 8.336 8.360 0.018 0.086 0.466 75 G N -0.795 108.002 108.800 -0.005 0.000 2.198 75 G HA2 -0.391 3.562 3.960 -0.012 0.000 0.260 75 G HA3 -0.391 3.564 3.960 -0.008 0.000 0.260 75 G C -0.462 174.428 174.900 -0.017 0.000 1.025 75 G CA 0.995 46.088 45.100 -0.011 0.000 0.769 75 G HN 0.536 8.695 8.290 -0.003 0.128 0.507 76 R N -0.701 119.786 120.500 -0.022 0.000 1.852 76 R HA 0.233 4.555 4.340 -0.029 0.000 0.161 76 R C -0.247 176.027 176.300 -0.044 0.000 1.756 76 R CA 0.434 56.514 56.100 -0.033 0.000 1.480 76 R CB 0.899 31.175 30.300 -0.040 0.000 0.995 76 R HN -0.130 8.102 8.270 -0.019 0.027 0.490 77 S N -2.650 113.013 115.700 -0.062 0.000 2.570 77 S HA 0.108 4.543 4.470 -0.059 0.000 0.286 77 S C -0.739 173.797 174.600 -0.106 0.000 1.143 77 S CA -0.344 57.812 58.200 -0.073 0.000 0.921 77 S CB 1.108 64.264 63.200 -0.073 0.000 1.108 77 S HN -0.467 7.802 8.310 -0.068 0.000 0.456 78 E N 6.297 126.438 120.200 -0.099 0.000 2.409 78 E HA -0.345 3.912 4.350 -0.155 0.000 0.198 78 E C 0.486 176.982 176.600 -0.174 0.000 1.024 78 E CA 1.713 58.034 56.400 -0.132 0.000 0.861 78 E CB -0.097 29.549 29.700 -0.090 0.000 0.788 78 E HN 0.636 8.951 8.360 -0.075 0.000 0.521 79 D N 0.620 120.934 120.400 -0.143 0.000 2.172 79 D HA -0.348 4.226 4.640 -0.110 0.000 0.196 79 D C 1.981 178.150 176.300 -0.218 0.000 0.999 79 D CA 3.330 57.246 54.000 -0.141 0.000 0.856 79 D CB -0.530 40.204 40.800 -0.110 0.000 0.934 79 D HN -0.514 7.714 8.370 -0.115 0.073 0.453 80 I N -1.038 119.351 120.570 -0.302 0.000 2.133 80 I HA -0.327 3.850 4.170 -0.388 -0.240 0.238 80 I C 1.323 176.905 176.117 -0.891 0.000 1.074 80 I CA 2.833 63.847 61.300 -0.477 0.000 1.342 80 I CB 0.200 37.936 38.000 -0.439 0.000 1.053 80 I HN -0.856 7.189 8.210 -0.255 0.012 0.404 81 L N -1.154 119.533 121.223 -0.895 0.000 2.079 81 L HA -0.282 2.831 4.340 -2.044 0.000 0.210 81 L C 2.380 178.962 176.870 -0.480 0.000 1.081 81 L CA 2.816 57.061 54.840 -0.991 0.000 0.752 81 L CB -0.575 41.235 42.059 -0.415 0.000 0.896 81 L HN -0.274 7.603 8.230 -0.588 0.000 0.433 82 L N -1.567 119.486 121.223 -0.283 0.000 2.141 82 L HA -0.230 4.076 4.340 -0.056 0.000 0.209 82 L C 0.709 177.558 176.870 -0.035 0.000 1.094 82 L CA 3.049 57.825 54.840 -0.108 0.000 0.763 82 L CB -0.568 41.440 42.059 -0.085 0.000 0.908 82 L HN 0.873 8.705 8.230 -0.303 0.216 0.437 83 D N -2.499 117.861 120.400 -0.068 0.000 2.355 83 D HA -0.164 4.538 4.640 0.103 0.000 0.218 83 D C 1.854 178.338 176.300 0.306 0.000 1.004 83 D CA 1.534 55.593 54.000 0.098 0.000 0.880 83 D CB -1.053 39.794 40.800 0.080 0.000 0.911 83 D HN -0.212 7.888 8.370 -0.208 0.146 0.528 84 Y N 0.251 120.613 120.300 0.103 0.000 2.497 84 Y HA -0.101 4.547 4.550 0.164 0.000 0.292 84 Y C 1.462 177.447 175.900 0.142 0.000 1.137 84 Y CA -0.270 57.907 58.100 0.129 0.000 1.285 84 Y CB -1.323 37.181 38.460 0.073 0.000 0.991 84 Y HN -0.624 7.490 8.280 0.052 0.197 0.556 85 R N -1.318 119.354 120.500 0.287 0.000 2.103 85 R HA -0.341 4.121 4.340 0.203 0.000 0.242 85 R C 1.702 178.044 176.300 0.071 0.000 1.142 85 R CA 3.102 59.306 56.100 0.173 0.000 0.960 85 R CB -1.128 29.251 30.300 0.132 0.000 0.858 85 R HN -0.708 7.663 8.270 0.250 0.049 0.439 86 L N -1.781 119.512 121.223 0.117 0.000 2.042 86 L HA -0.225 4.151 4.340 0.060 0.000 0.210 86 L C 2.275 179.134 176.870 -0.020 0.000 1.076 86 L CA 2.938 57.828 54.840 0.084 0.000 0.749 86 L CB -0.839 41.322 42.059 0.170 0.000 0.893 86 L HN -0.551 7.779 8.230 0.177 0.006 0.432 87 T N 1.827 116.327 114.554 -0.090 0.000 2.684 87 T HA -0.440 3.502 4.350 -0.847 -0.100 0.267 87 T C 2.063 176.566 174.700 -0.328 0.000 1.036 87 T CA 4.583 66.412 62.100 -0.452 0.000 1.148 87 T CB -0.300 68.284 68.868 -0.473 0.000 0.863 87 T HN -0.702 7.461 8.240 0.062 0.114 0.436 88 L N 2.448 123.515 121.223 -0.260 0.000 2.012 88 L HA -0.262 3.944 4.340 -0.224 0.000 0.210 88 L C 2.107 178.842 176.870 -0.226 0.000 1.073 88 L CA 3.095 57.711 54.840 -0.373 0.000 0.748 88 L CB -0.126 41.376 42.059 -0.929 0.000 0.891 88 L HN -0.383 7.727 8.230 -0.199 0.000 0.431 89 I N -1.536 118.943 120.570 -0.151 0.000 2.226 89 I HA -0.637 3.497 4.170 -0.060 0.000 0.245 89 I C 2.191 178.283 176.117 -0.043 0.000 1.100 89 I CA 4.189 65.447 61.300 -0.069 0.000 1.374 89 I CB -0.662 37.324 38.000 -0.023 0.000 1.057 89 I HN -0.253 7.870 8.210 -0.145 0.000 0.413 90 D N 0.088 120.453 120.400 -0.058 0.000 2.144 90 D HA -0.211 4.518 4.640 0.147 0.000 0.200 90 D C 2.859 179.164 176.300 0.009 0.000 0.978 90 D CA 3.454 57.476 54.000 0.038 0.000 0.833 90 D CB -0.529 40.282 40.800 0.018 0.000 0.961 90 D HN 0.262 8.377 8.370 -0.102 0.194 0.470 91 V N 0.392 120.144 119.914 -0.270 0.000 2.244 91 V HA -0.430 3.368 4.120 -0.537 0.000 0.244 91 V C 1.907 177.892 176.094 -0.182 0.000 1.042 91 V CA 4.681 66.727 62.300 -0.424 0.000 1.006 91 V CB -0.116 31.242 31.823 -0.775 0.000 0.641 91 V HN 0.304 8.114 8.190 -0.312 0.192 0.446 92 I N -5.127 115.375 120.570 -0.113 0.000 2.454 92 I HA -0.394 3.793 4.170 0.028 0.000 0.254 92 I C 1.385 177.511 176.117 0.015 0.000 1.156 92 I CA 3.433 64.728 61.300 -0.008 0.000 1.433 92 I CB -1.042 36.966 38.000 0.015 0.000 1.082 92 I HN -0.246 7.875 8.210 -0.148 0.000 0.432 93 A N 0.636 123.472 122.820 0.027 0.000 1.930 93 A HA -0.319 4.002 4.320 0.002 0.000 0.217 93 A C 1.899 179.477 177.584 -0.009 0.000 1.175 93 A CA 3.006 55.056 52.037 0.021 0.000 0.627 93 A CB -1.106 17.915 19.000 0.035 0.000 0.815 93 A HN -0.055 7.992 8.150 0.018 0.114 0.443 94 H N -0.304 118.709 119.070 -0.095 0.000 2.270 94 H HA -0.282 4.226 4.556 -0.080 0.000 0.299 94 H C 2.439 177.687 175.328 -0.132 0.000 1.077 94 H CA 4.300 60.290 56.048 -0.097 0.000 1.294 94 H CB -0.074 29.630 29.762 -0.098 0.000 1.371 94 H HN -0.376 7.957 8.280 0.275 0.112 0.491 95 L N -2.287 118.929 121.223 -0.012 0.000 2.083 95 L HA -0.312 3.918 4.340 -0.183 0.000 0.209 95 L C 1.792 178.370 176.870 -0.487 0.000 1.083 95 L CA 3.397 58.112 54.840 -0.208 0.000 0.752 95 L CB -0.546 41.438 42.059 -0.126 0.000 0.899 95 L HN -0.507 7.750 8.230 0.046 0.000 0.433 96 C N -0.689 118.452 119.300 -0.266 0.000 2.413 96 C HA -0.400 3.976 4.460 -0.140 0.000 0.277 96 C C 2.375 177.272 174.990 -0.155 0.000 1.265 96 C CA 4.238 63.161 59.018 -0.157 0.000 1.752 96 C CB -2.205 25.544 27.740 0.014 0.000 1.998 96 C HN -0.186 7.964 8.230 -0.121 0.007 0.489 97 E N -0.790 119.318 120.200 -0.154 0.000 2.153 97 E HA -0.328 3.966 4.350 -0.092 0.000 0.194 97 E C 2.065 178.579 176.600 -0.144 0.000 0.988 97 E CA 2.927 59.248 56.400 -0.132 0.000 0.811 97 E CB -0.618 28.985 29.700 -0.162 0.000 0.746 97 E HN -0.217 7.945 8.360 -0.149 0.109 0.466 98 M N -1.354 118.105 119.600 -0.234 0.000 2.175 98 M HA -0.225 4.179 4.480 -0.126 0.000 0.264 98 M C 1.540 177.710 176.300 -0.217 0.000 1.063 98 M CA 3.587 58.750 55.300 -0.228 0.000 1.119 98 M CB -0.611 31.834 32.600 -0.259 0.000 1.377 98 M HN -0.275 7.685 8.290 -0.288 0.158 0.415 99 Y N -2.073 118.118 120.300 -0.180 0.000 2.242 99 Y HA -0.337 3.992 4.550 -0.368 0.000 0.291 99 Y C 3.158 178.968 175.900 -0.150 0.000 1.137 99 Y CA 1.553 59.505 58.100 -0.247 0.000 1.181 99 Y CB -0.980 37.337 38.460 -0.238 0.000 0.989 99 Y HN -0.861 6.993 8.280 -0.532 0.106 0.527 100 R N 0.120 120.645 120.500 0.041 0.000 2.081 100 R HA -0.345 4.006 4.340 0.017 0.000 0.235 100 R C 2.412 178.709 176.300 -0.006 0.000 1.131 100 R CA 3.288 59.394 56.100 0.009 0.000 0.960 100 R CB -0.204 30.090 30.300 -0.009 0.000 0.856 100 R HN -0.292 7.989 8.270 0.017 0.000 0.436 101 R N -4.543 115.946 120.500 -0.019 0.000 2.189 101 R HA -0.153 4.180 4.340 -0.011 0.000 0.223 101 R C 0.342 176.643 176.300 0.003 0.000 1.092 101 R CA 2.007 58.100 56.100 -0.013 0.000 0.989 101 R CB -0.027 30.261 30.300 -0.020 0.000 0.876 101 R HN -0.600 7.557 8.270 -0.036 0.092 0.457 102 S N -2.826 112.877 115.700 0.004 0.000 2.671 102 S HA -0.011 4.480 4.470 0.036 0.000 0.220 102 S C -0.601 174.008 174.600 0.014 0.000 0.951 102 S CA 0.582 58.795 58.200 0.021 0.000 0.932 102 S CB 0.246 63.456 63.200 0.017 0.000 0.777 102 S HN -0.573 7.568 8.310 -0.004 0.167 0.508 103 I N 3.846 124.420 120.570 0.006 0.000 2.291 103 I HA 0.194 4.363 4.170 -0.002 0.000 0.292 103 I C -1.125 174.995 176.117 0.004 0.000 1.064 103 I CA -2.561 58.740 61.300 0.001 0.000 1.269 103 I CB 0.156 38.153 38.000 -0.004 0.000 1.418 103 I HN -0.721 7.391 8.210 0.004 0.101 0.485 104 P HA 0.175 4.600 4.420 0.009 0.000 0.212 104 P C -1.199 176.103 177.300 0.003 0.000 1.816 104 P CA -1.137 61.967 63.100 0.008 0.000 0.944 104 P CB -1.596 30.111 31.700 0.012 0.000 1.896 105 R N -0.581 119.919 120.500 0.001 0.000 2.204 105 R HA -0.300 4.038 4.340 -0.003 0.000 0.319 105 R C -0.280 176.019 176.300 -0.002 0.000 1.127 105 R CA 0.640 56.739 56.100 -0.001 0.000 1.046 105 R CB -1.423 28.876 30.300 -0.001 0.000 2.920 105 R HN -0.256 7.938 8.270 0.000 0.076 0.506 106 E N 3.693 123.890 120.200 -0.004 0.000 2.340 106 E HA -0.091 4.257 4.350 -0.004 0.000 0.198 106 E C 0.439 177.036 176.600 -0.006 0.000 0.961 106 E CA -0.099 56.298 56.400 -0.005 0.000 0.905 106 E CB 0.568 30.263 29.700 -0.008 0.000 0.884 106 E HN 0.091 8.448 8.360 -0.005 0.000 0.491 107 V N 0.000 119.910 119.914 -0.006 0.000 2.409 107 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 107 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 107 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 107 V HN 0.000 8.186 8.190 -0.006 0.000 0.556