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 2khp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSMVDVII YTRPGCPYCA RAKALLARKG AEFNEIDASA TPELRAEMQE DATA SEQUENCE RSGRNTFPQI FIGSVHVGGC DDLYALEDEG KLDSLLKTGK LI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 P HA 0.002 4.426 4.420 0.007 0.000 0.264 2 P C -0.871 176.434 177.300 0.008 0.000 1.537 2 P CA -0.154 62.950 63.100 0.007 0.000 1.189 2 P CB -1.405 30.298 31.700 0.006 0.000 1.687 3 G N 3.330 112.135 108.800 0.009 0.000 2.423 3 G HA2 -0.169 3.797 3.960 0.011 0.000 0.234 3 G HA3 -0.169 3.797 3.960 0.011 0.000 0.234 3 G C -0.631 174.277 174.900 0.014 0.000 2.480 3 G CA -0.491 44.616 45.100 0.011 0.000 0.953 3 G HN -0.283 8.013 8.290 0.009 0.000 0.575 4 S N 4.118 119.827 115.700 0.014 0.000 4.139 4 S HA 0.023 4.503 4.470 0.017 0.000 0.215 4 S C -1.520 173.092 174.600 0.020 0.000 1.390 4 S CA 0.408 58.618 58.200 0.016 0.000 0.885 4 S CB -0.394 62.815 63.200 0.015 0.000 1.560 4 S HN 0.196 8.514 8.310 0.013 0.000 0.449 5 M N 2.154 121.768 119.600 0.023 0.000 2.520 5 M HA 0.194 4.693 4.480 0.032 0.000 0.280 5 M C -1.843 174.477 176.300 0.033 0.000 1.232 5 M CA 0.057 55.374 55.300 0.029 0.000 0.892 5 M CB 3.734 36.351 32.600 0.027 0.000 1.728 5 M HN -0.439 7.815 8.290 0.021 0.048 0.475 6 V N -1.080 118.860 119.914 0.043 0.000 2.962 6 V HA 0.439 4.584 4.120 0.040 0.000 0.313 6 V C -1.899 174.232 176.094 0.061 0.000 1.099 6 V CA -1.862 60.467 62.300 0.048 0.000 0.971 6 V CB 2.664 34.518 31.823 0.051 0.000 1.028 6 V HN 0.094 8.313 8.190 0.047 0.000 0.430 7 D N 2.715 123.151 120.400 0.061 0.000 2.417 7 D HA 0.005 4.690 4.640 0.074 0.000 0.250 7 D C -1.044 175.319 176.300 0.106 0.000 1.166 7 D CA 0.690 54.735 54.000 0.075 0.000 0.881 7 D CB 1.130 41.967 40.800 0.061 0.000 1.164 7 D HN 0.095 8.495 8.370 0.051 0.000 0.467 8 V N 4.239 124.236 119.914 0.137 0.000 2.555 8 V HA 0.545 4.921 4.120 0.174 -0.152 0.302 8 V C -0.853 175.378 176.094 0.228 0.000 1.038 8 V CA -1.196 61.213 62.300 0.182 0.000 0.887 8 V CB 2.131 34.074 31.823 0.201 0.000 0.991 8 V HN 0.191 8.459 8.190 0.130 0.000 0.434 9 I N 5.100 125.823 120.570 0.255 0.000 2.647 9 I HA 0.450 4.913 4.170 0.292 -0.117 0.295 9 I C -2.129 174.131 176.117 0.239 0.000 1.078 9 I CA -1.196 60.288 61.300 0.306 0.000 1.048 9 I CB 3.869 42.084 38.000 0.358 0.000 1.239 9 I HN 0.666 9.034 8.210 0.263 0.000 0.421 10 I N 3.965 124.651 120.570 0.193 0.000 2.498 10 I HA 0.777 5.031 4.170 -0.197 -0.203 0.290 10 I C -2.758 173.452 176.117 0.155 0.000 1.032 10 I CA -2.530 58.761 61.300 -0.017 0.000 1.073 10 I CB 4.456 42.297 38.000 -0.264 0.000 1.251 10 I HN 0.584 8.956 8.210 0.270 0.000 0.426 11 Y N 8.812 129.002 120.300 -0.184 0.000 2.328 11 Y HA 1.026 5.790 4.550 -0.017 -0.225 0.337 11 Y C -0.601 175.208 175.900 -0.151 0.000 0.966 11 Y CA -2.020 56.025 58.100 -0.093 0.000 1.136 11 Y CB 2.484 40.934 38.460 -0.016 0.000 1.170 11 Y HN 0.528 8.741 8.280 -0.111 0.000 0.470 12 T N 0.049 114.544 114.554 -0.098 0.000 2.716 12 T HA 0.454 4.756 4.350 -0.081 0.000 0.286 12 T C -2.117 172.535 174.700 -0.081 0.000 1.052 12 T CA -1.875 60.174 62.100 -0.086 0.000 1.024 12 T CB 2.812 71.633 68.868 -0.078 0.000 1.349 12 T HN 1.000 9.125 8.240 -0.192 0.000 0.525 13 R N -3.033 117.437 120.500 -0.051 0.000 2.774 13 R HA 0.395 4.702 4.340 -0.055 0.000 0.272 13 R C -2.526 173.753 176.300 -0.035 0.000 1.000 13 R CA -2.702 53.375 56.100 -0.040 0.000 0.906 13 R CB 1.624 31.916 30.300 -0.013 0.000 1.227 13 R HN 0.150 8.392 8.270 -0.045 0.000 0.468 14 P HA 0.010 4.412 4.420 -0.029 0.000 0.269 14 P C -0.151 177.133 177.300 -0.027 0.000 1.263 14 P CA 0.611 63.694 63.100 -0.028 0.000 0.813 14 P CB -1.167 30.519 31.700 -0.024 0.000 0.868 15 G N 4.025 112.804 108.800 -0.035 0.000 2.155 15 G HA2 -0.314 3.618 3.960 -0.047 0.000 0.135 15 G HA3 -0.314 3.625 3.960 -0.036 0.000 0.135 15 G C -1.251 173.611 174.900 -0.064 0.000 1.023 15 G CA -0.498 44.576 45.100 -0.044 0.000 0.688 15 G HN 0.385 8.653 8.290 -0.036 0.000 0.499 16 C N 2.213 121.473 119.300 -0.068 0.000 2.271 16 C HA 0.531 4.920 4.460 -0.118 0.000 0.323 16 C C -1.011 173.898 174.990 -0.136 0.000 1.245 16 C CA -3.706 55.257 59.018 -0.092 0.000 1.548 16 C CB 0.614 28.331 27.740 -0.039 0.000 2.214 16 C HN -0.330 7.868 8.230 -0.054 0.000 0.477 17 P HA -0.092 4.228 4.420 -0.167 0.000 0.214 17 P C 0.747 177.922 177.300 -0.208 0.000 1.162 17 P CA 2.209 65.135 63.100 -0.289 0.000 0.874 17 P CB 0.234 31.649 31.700 -0.476 0.000 0.784 18 Y N -3.699 116.578 120.300 -0.038 0.000 2.274 18 Y HA -0.220 4.272 4.550 -0.097 0.000 0.290 18 Y C 2.440 178.295 175.900 -0.075 0.000 1.145 18 Y CA 2.049 60.105 58.100 -0.072 0.000 1.203 18 Y CB -1.736 36.685 38.460 -0.066 0.000 0.984 18 Y HN 0.059 7.847 8.280 -0.820 0.000 0.533 19 C N -1.038 118.291 119.300 0.049 0.000 2.489 19 C HA -0.375 4.062 4.460 -0.039 0.000 0.279 19 C C 1.554 176.535 174.990 -0.015 0.000 1.266 19 C CA 3.248 62.257 59.018 -0.016 0.000 1.707 19 C CB -1.723 25.993 27.740 -0.041 0.000 2.059 19 C HN -0.500 7.714 8.230 0.017 0.026 0.481 20 A N 0.011 122.825 122.820 -0.009 0.000 1.892 20 A HA -0.431 3.901 4.320 0.021 0.000 0.218 20 A C 1.822 179.434 177.584 0.047 0.000 1.188 20 A CA 3.331 55.376 52.037 0.014 0.000 0.631 20 A CB -1.027 17.974 19.000 0.001 0.000 0.822 20 A HN -0.194 7.940 8.150 -0.027 0.000 0.447 21 R N -1.928 118.608 120.500 0.061 0.000 2.103 21 R HA -0.413 4.002 4.340 0.125 0.000 0.242 21 R C 2.213 178.610 176.300 0.162 0.000 1.142 21 R CA 3.746 59.923 56.100 0.128 0.000 0.960 21 R CB -0.314 30.081 30.300 0.159 0.000 0.858 21 R HN -0.157 8.136 8.270 0.039 0.000 0.439 22 A N -1.005 121.876 122.820 0.102 0.000 1.858 22 A HA -0.314 4.116 4.320 0.183 0.000 0.216 22 A C 1.829 179.411 177.584 -0.003 0.000 1.190 22 A CA 3.191 55.269 52.037 0.068 0.000 0.617 22 A CB -0.845 18.133 19.000 -0.036 0.000 0.827 22 A HN -0.519 7.578 8.150 0.057 0.087 0.443 23 K N -1.386 118.994 120.400 -0.034 0.000 2.044 23 K HA -0.423 3.713 4.320 -0.307 0.000 0.210 23 K C 2.327 179.069 176.600 0.235 0.000 1.049 23 K CA 3.345 59.645 56.287 0.022 0.000 0.927 23 K CB -0.114 32.465 32.500 0.131 0.000 0.713 23 K HN -0.209 8.026 8.250 -0.026 0.000 0.443 24 A N -0.933 121.983 122.820 0.161 0.000 1.902 24 A HA -0.193 4.221 4.320 0.157 0.000 0.217 24 A C 2.232 179.894 177.584 0.129 0.000 1.181 24 A CA 2.869 54.992 52.037 0.142 0.000 0.623 24 A CB -0.729 18.329 19.000 0.098 0.000 0.818 24 A HN -0.007 8.215 8.150 0.120 0.000 0.443 25 L N -0.884 120.406 121.223 0.112 0.000 2.042 25 L HA -0.338 4.026 4.340 0.041 0.000 0.210 25 L C 1.885 178.808 176.870 0.088 0.000 1.076 25 L CA 3.021 57.904 54.840 0.072 0.000 0.749 25 L CB -0.321 41.779 42.059 0.069 0.000 0.893 25 L HN -0.265 7.963 8.230 0.123 0.076 0.432 26 L N -2.391 118.910 121.223 0.130 0.000 2.109 26 L HA -0.403 4.011 4.340 0.123 0.000 0.207 26 L C 1.584 178.637 176.870 0.304 0.000 1.086 26 L CA 3.144 58.102 54.840 0.197 0.000 0.760 26 L CB -0.352 41.780 42.059 0.122 0.000 0.910 26 L HN -0.059 8.236 8.230 0.108 0.000 0.437 27 A N -2.074 120.954 122.820 0.346 0.000 2.014 27 A HA -0.141 4.245 4.320 0.109 0.000 0.218 27 A C 1.871 179.504 177.584 0.081 0.000 1.163 27 A CA 2.189 54.327 52.037 0.167 0.000 0.652 27 A CB -0.410 18.655 19.000 0.108 0.000 0.808 27 A HN 0.068 8.359 8.150 0.373 0.083 0.449 28 R N -0.839 119.710 120.500 0.083 0.000 2.070 28 R HA -0.262 4.097 4.340 0.032 0.000 0.233 28 R C 2.387 178.706 176.300 0.033 0.000 1.137 28 R CA 2.557 58.683 56.100 0.043 0.000 0.945 28 R CB -0.022 30.297 30.300 0.031 0.000 0.845 28 R HN 0.013 8.216 8.270 0.108 0.132 0.430 29 K N -4.051 116.374 120.400 0.042 0.000 2.360 29 K HA -0.149 4.183 4.320 0.019 0.000 0.201 29 K C 0.876 177.495 176.600 0.032 0.000 1.046 29 K CA 0.700 57.006 56.287 0.032 0.000 0.945 29 K CB 0.018 32.540 32.500 0.036 0.000 0.750 29 K HN -0.614 7.669 8.250 0.056 0.000 0.464 30 G N -1.653 107.170 108.800 0.039 0.000 2.134 30 G HA2 -0.270 3.759 3.960 0.006 0.000 0.209 30 G HA3 -0.270 3.699 3.960 0.015 0.000 0.209 30 G C -0.937 173.981 174.900 0.030 0.000 0.993 30 G CA -0.373 44.739 45.100 0.021 0.000 0.669 30 G HN -0.533 7.607 8.290 0.052 0.181 0.519 31 A N 1.744 124.609 122.820 0.075 0.000 2.347 31 A HA 0.166 4.533 4.320 0.078 0.000 0.287 31 A C -0.695 176.951 177.584 0.104 0.000 1.199 31 A CA -0.768 51.338 52.037 0.114 0.000 0.851 31 A CB 0.306 19.408 19.000 0.170 0.000 1.118 31 A HN -0.470 7.738 8.150 0.096 0.000 0.525 32 E N 4.139 124.351 120.200 0.022 0.000 2.338 32 E HA 0.034 4.200 4.350 -0.306 0.000 0.272 32 E C -1.569 175.044 176.600 0.021 0.000 1.029 32 E CA 0.022 56.358 56.400 -0.106 0.000 0.872 32 E CB 0.688 30.344 29.700 -0.075 0.000 1.015 32 E HN 0.323 8.703 8.360 0.033 0.000 0.417 33 F N -2.239 117.728 119.950 0.028 0.000 2.641 33 F HA 0.331 5.009 4.527 0.047 -0.123 0.308 33 F C -1.894 173.929 175.800 0.038 0.000 1.105 33 F CA -2.896 55.127 58.000 0.039 0.000 0.964 33 F CB 1.649 40.672 39.000 0.038 0.000 1.294 33 F HN -0.366 7.474 8.300 -0.768 0.000 0.442 34 N N 2.542 121.416 118.700 0.289 0.000 2.430 34 N HA -0.053 4.749 4.740 0.103 0.000 0.265 34 N C -0.896 174.778 175.510 0.273 0.000 1.100 34 N CA -0.614 52.555 53.050 0.198 0.000 0.961 34 N CB 1.179 39.758 38.487 0.153 0.000 1.075 34 N HN 0.128 8.685 8.380 0.294 0.000 0.478 35 E N 6.860 127.183 120.200 0.204 0.000 2.152 35 E HA 0.092 4.578 4.350 0.225 0.000 0.285 35 E C -1.328 175.297 176.600 0.041 0.000 1.043 35 E CA -0.497 56.005 56.400 0.169 0.000 0.839 35 E CB 0.230 30.018 29.700 0.147 0.000 1.069 35 E HN 0.286 8.720 8.360 0.122 0.000 0.399 36 I N 6.623 127.167 120.570 -0.042 0.000 2.689 36 I HA 0.211 4.285 4.170 -0.159 0.000 0.299 36 I C -1.832 173.995 176.117 -0.484 0.000 1.059 36 I CA -1.223 59.927 61.300 -0.249 0.000 1.055 36 I CB 4.142 41.974 38.000 -0.280 0.000 1.243 36 I HN 0.721 8.929 8.210 -0.003 0.000 0.425 37 D N 5.096 125.242 120.400 -0.424 0.000 2.264 37 D HA 0.535 5.213 4.640 -0.291 -0.212 0.249 37 D C -0.668 175.346 176.300 -0.477 0.000 1.070 37 D CA -0.068 53.721 54.000 -0.350 0.000 0.912 37 D CB 1.495 42.191 40.800 -0.172 0.000 1.193 37 D HN 0.162 8.345 8.370 -0.313 0.000 0.427 38 A N 2.510 125.182 122.820 -0.247 0.000 2.026 38 A HA 0.092 4.420 4.320 0.013 0.000 0.201 38 A C 0.992 178.595 177.584 0.030 0.000 1.318 38 A CA 1.709 53.734 52.037 -0.021 0.000 0.857 38 A CB 1.435 20.553 19.000 0.196 0.000 0.939 38 A HN 0.409 8.459 8.150 -0.168 0.000 0.476 39 S N -0.191 115.510 115.700 0.002 0.000 2.469 39 S HA -0.294 4.197 4.470 0.035 0.000 0.238 39 S C 1.125 175.728 174.600 0.005 0.000 0.998 39 S CA 2.402 60.610 58.200 0.014 0.000 0.957 39 S CB -0.811 62.392 63.200 0.004 0.000 0.764 39 S HN 0.006 8.301 8.310 -0.024 0.000 0.514 40 A N 0.776 123.587 122.820 -0.014 0.000 1.986 40 A HA -0.147 4.165 4.320 -0.013 0.000 0.220 40 A C -0.168 177.421 177.584 0.008 0.000 1.171 40 A CA 1.583 53.613 52.037 -0.012 0.000 0.640 40 A CB 0.123 19.105 19.000 -0.031 0.000 0.811 40 A HN 0.288 8.356 8.150 -0.037 0.059 0.451 41 T N -7.795 106.774 114.554 0.026 0.000 2.883 41 T HA 0.414 4.780 4.350 0.025 0.000 0.301 41 T C -2.179 172.548 174.700 0.046 0.000 1.158 41 T CA -3.656 58.464 62.100 0.034 0.000 1.007 41 T CB 1.256 70.148 68.868 0.041 0.000 1.186 41 T HN -0.678 7.556 8.240 0.032 0.025 0.499 42 P HA -0.124 4.322 4.420 0.042 0.000 0.217 42 P C 1.444 178.773 177.300 0.049 0.000 1.151 42 P CA 2.250 65.374 63.100 0.041 0.000 0.828 42 P CB 0.484 32.202 31.700 0.030 0.000 0.788 43 E N -0.831 119.397 120.200 0.047 0.000 2.047 43 E HA -0.173 4.201 4.350 0.040 0.000 0.191 43 E C 2.347 178.988 176.600 0.067 0.000 0.987 43 E CA 2.731 59.158 56.400 0.046 0.000 0.799 43 E CB -0.441 29.280 29.700 0.036 0.000 0.752 43 E HN 0.189 8.574 8.360 0.042 0.000 0.449 44 L N -2.883 118.397 121.223 0.096 0.000 2.079 44 L HA -0.322 4.235 4.340 0.149 -0.127 0.210 44 L C 2.198 179.184 176.870 0.193 0.000 1.081 44 L CA 2.853 57.796 54.840 0.171 0.000 0.752 44 L CB -0.504 41.691 42.059 0.228 0.000 0.896 44 L HN -0.052 8.228 8.230 0.084 0.000 0.433 45 R N -2.384 118.201 120.500 0.141 0.000 2.161 45 R HA -0.237 4.210 4.340 0.179 0.000 0.213 45 R C 1.684 178.051 176.300 0.111 0.000 1.055 45 R CA 2.348 58.529 56.100 0.135 0.000 0.996 45 R CB -0.134 30.224 30.300 0.097 0.000 0.901 45 R HN -0.509 7.811 8.270 0.109 0.016 0.456 46 A N 0.740 123.611 122.820 0.084 0.000 1.854 46 A HA -0.040 4.554 4.320 0.068 -0.233 0.214 46 A C 1.881 179.504 177.584 0.064 0.000 1.192 46 A CA 2.600 54.677 52.037 0.066 0.000 0.611 46 A CB -0.281 18.747 19.000 0.047 0.000 0.832 46 A HN 0.111 8.078 8.150 0.079 0.231 0.442 47 E N -2.050 118.181 120.200 0.051 0.000 2.110 47 E HA -0.284 4.248 4.350 0.026 -0.166 0.193 47 E C 2.119 178.748 176.600 0.048 0.000 0.988 47 E CA 2.081 58.498 56.400 0.028 0.000 0.804 47 E CB -0.499 29.195 29.700 -0.010 0.000 0.745 47 E HN 0.346 8.631 8.360 0.052 0.106 0.458 48 M N -0.546 119.102 119.600 0.080 0.000 2.098 48 M HA -0.279 4.266 4.480 0.109 0.000 0.262 48 M C 2.025 178.458 176.300 0.221 0.000 1.072 48 M CA 2.572 57.954 55.300 0.136 0.000 1.133 48 M CB -0.000 32.701 32.600 0.170 0.000 1.344 48 M HN -0.748 7.580 8.290 0.088 0.014 0.414 49 Q N -1.975 117.942 119.800 0.195 0.000 2.291 49 Q HA -0.357 4.157 4.340 0.290 0.000 0.206 49 Q C 1.934 178.008 176.000 0.124 0.000 0.976 49 Q CA 2.977 58.897 55.803 0.194 0.000 0.875 49 Q CB -0.674 28.151 28.738 0.144 0.000 0.927 49 Q HN -0.153 8.214 8.270 0.162 0.000 0.450 50 E N -0.264 119.996 120.200 0.100 0.000 2.208 50 E HA -0.216 4.162 4.350 0.047 0.000 0.193 50 E C 1.550 178.192 176.600 0.070 0.000 0.988 50 E CA 1.813 58.251 56.400 0.064 0.000 0.828 50 E CB -0.235 29.494 29.700 0.048 0.000 0.763 50 E HN 0.010 8.303 8.360 0.103 0.129 0.478 51 R N -2.339 118.234 120.500 0.122 0.000 2.115 51 R HA -0.102 4.307 4.340 0.116 0.000 0.226 51 R C 1.549 177.922 176.300 0.121 0.000 1.100 51 R CA 2.107 58.303 56.100 0.159 0.000 0.980 51 R CB 0.203 30.662 30.300 0.265 0.000 0.875 51 R HN -0.566 7.643 8.270 0.149 0.151 0.445 52 S N -3.744 111.993 115.700 0.063 0.000 2.421 52 S HA 0.025 4.364 4.470 -0.218 0.000 0.224 52 S C 0.498 175.000 174.600 -0.164 0.000 1.035 52 S CA 1.004 59.078 58.200 -0.209 0.000 0.953 52 S CB 1.604 64.371 63.200 -0.721 0.000 0.810 52 S HN -0.614 7.686 8.310 0.139 0.093 0.497 53 G N -0.393 108.363 108.800 -0.074 0.000 2.132 53 G HA2 -0.381 3.567 3.960 -0.021 0.000 0.228 53 G HA3 -0.381 3.542 3.960 -0.063 0.000 0.228 53 G C -0.943 173.919 174.900 -0.063 0.000 1.000 53 G CA 0.130 45.197 45.100 -0.054 0.000 0.693 53 G HN -0.091 8.186 8.290 -0.021 0.000 0.515 54 R N -2.166 118.296 120.500 -0.063 0.000 2.885 54 R HA 0.301 4.619 4.340 -0.035 0.000 0.260 54 R C -0.462 175.849 176.300 0.018 0.000 1.107 54 R CA -2.280 53.794 56.100 -0.043 0.000 0.978 54 R CB 1.995 32.238 30.300 -0.095 0.000 1.227 54 R HN -0.738 7.497 8.270 -0.058 0.000 0.473 55 N N 0.029 118.747 118.700 0.031 0.000 2.020 55 N HA -0.281 4.488 4.740 0.049 0.000 0.200 55 N C -0.490 175.079 175.510 0.099 0.000 1.054 55 N CA 2.089 55.174 53.050 0.058 0.000 0.874 55 N CB 0.089 38.610 38.487 0.058 0.000 1.075 55 N HN 0.272 8.661 8.380 0.015 0.000 0.446 56 T N -2.569 112.069 114.554 0.139 0.000 3.291 56 T HA 0.072 4.566 4.350 0.239 0.000 0.344 56 T C -2.025 172.853 174.700 0.297 0.000 1.293 56 T CA -0.481 61.740 62.100 0.202 0.000 1.108 56 T CB 1.337 70.287 68.868 0.137 0.000 1.231 56 T HN -0.592 7.724 8.240 0.128 0.000 0.474 57 F N 2.236 122.221 119.950 0.057 0.000 2.662 57 F HA 0.459 5.030 4.527 0.072 0.000 0.312 57 F C -2.730 173.096 175.800 0.043 0.000 1.113 57 F CA -3.977 54.053 58.000 0.050 0.000 0.951 57 F CB 1.312 40.322 39.000 0.018 0.000 1.344 57 F HN -0.368 8.245 8.300 0.522 0.000 0.462 58 P HA 0.136 4.485 4.420 -0.416 -0.178 0.271 58 P C -1.673 174.936 177.300 -1.151 0.000 1.226 58 P CA -0.350 62.373 63.100 -0.628 0.000 0.765 58 P CB 0.774 32.290 31.700 -0.306 0.000 0.835 59 Q N 3.385 122.688 119.800 -0.829 0.000 2.290 59 Q HA 0.603 4.707 4.340 -0.730 -0.202 0.259 59 Q C -0.295 175.232 176.000 -0.788 0.000 0.941 59 Q CA -0.632 54.682 55.803 -0.815 0.000 0.912 59 Q CB 2.498 30.756 28.738 -0.801 0.000 1.244 59 Q HN 0.272 8.222 8.270 -0.533 0.000 0.441 60 I N 4.425 124.645 120.570 -0.583 0.000 2.405 60 I HA 0.157 4.042 4.170 -0.475 0.000 0.280 60 I C -1.815 174.142 176.117 -0.267 0.000 1.027 60 I CA -0.856 60.188 61.300 -0.427 0.000 1.161 60 I CB 1.187 39.048 38.000 -0.230 0.000 1.300 60 I HN 0.380 8.424 8.210 -0.278 0.000 0.463 61 F N 6.587 126.575 119.950 0.064 0.000 2.391 61 F HA 0.298 5.022 4.527 0.152 -0.106 0.359 61 F C -0.761 175.074 175.800 0.059 0.000 1.122 61 F CA -1.907 56.134 58.000 0.068 0.000 1.120 61 F CB 0.697 39.681 39.000 -0.027 0.000 1.142 61 F HN 0.808 8.866 8.300 -0.403 0.000 0.483 62 I N 2.557 123.260 120.570 0.223 0.000 2.389 62 I HA 0.151 4.407 4.170 0.142 0.000 0.288 62 I C 0.198 176.389 176.117 0.125 0.000 0.999 62 I CA -0.965 60.421 61.300 0.144 0.000 1.129 62 I CB 1.763 39.821 38.000 0.097 0.000 1.288 62 I HN 0.260 8.619 8.210 0.247 0.000 0.444 63 G N 9.786 118.648 108.800 0.104 0.000 2.677 63 G HA2 -0.476 3.523 3.960 0.065 0.000 0.321 63 G HA3 -0.476 3.632 3.960 0.067 -0.108 0.321 63 G C -0.309 174.632 174.900 0.067 0.000 1.181 63 G CA 1.639 46.784 45.100 0.075 0.000 0.965 63 G HN -0.060 8.295 8.290 0.109 0.000 0.548 64 S N 2.606 118.343 115.700 0.061 0.000 2.701 64 S HA 0.247 4.735 4.470 0.030 0.000 0.242 64 S C -0.243 174.397 174.600 0.066 0.000 1.025 64 S CA 0.245 58.472 58.200 0.045 0.000 1.016 64 S CB 1.659 64.876 63.200 0.028 0.000 0.977 64 S HN -0.266 8.082 8.310 0.062 0.000 0.546 65 V N 2.914 122.891 119.914 0.104 0.000 2.864 65 V HA 0.240 4.437 4.120 0.127 0.000 0.314 65 V C -1.943 174.302 176.094 0.252 0.000 1.073 65 V CA -1.354 61.029 62.300 0.138 0.000 0.956 65 V CB 3.380 35.261 31.823 0.096 0.000 1.023 65 V HN -0.356 7.840 8.190 0.107 0.058 0.435 66 H N 5.421 124.593 119.070 0.170 0.000 2.741 66 H HA 0.045 4.824 4.556 0.373 0.000 0.282 66 H C -0.361 175.044 175.328 0.128 0.000 1.122 66 H CA -0.663 55.543 56.048 0.264 0.000 1.293 66 H CB 0.352 30.334 29.762 0.366 0.000 1.415 66 H HN 0.221 8.674 8.280 0.288 0.000 0.472 67 V N 7.613 127.580 119.914 0.088 0.000 2.221 67 V HA -0.388 3.711 4.120 -0.036 0.000 0.244 67 V C 0.521 176.472 176.094 -0.239 0.000 1.043 67 V CA 2.329 64.595 62.300 -0.058 0.000 0.996 67 V CB 0.222 32.035 31.823 -0.016 0.000 0.636 67 V HN 0.299 8.615 8.190 0.210 0.000 0.454 68 G N -5.451 103.208 108.800 -0.235 0.000 2.294 68 G HA2 -0.015 3.763 3.960 -0.304 0.000 0.061 68 G HA3 -0.015 4.255 3.960 -0.040 -0.334 0.061 68 G C -2.353 172.626 174.900 0.132 0.000 0.835 68 G CA -0.166 44.874 45.100 -0.100 0.000 1.182 68 G HN -0.767 7.452 8.290 -0.118 0.000 0.449 69 G N -1.874 107.048 108.800 0.203 0.000 3.003 69 G HA2 0.406 4.349 3.960 -0.194 0.000 0.243 69 G HA3 0.406 4.522 3.960 0.245 -0.009 0.243 69 G C -0.691 174.221 174.900 0.020 0.000 1.176 69 G CA 0.056 45.189 45.100 0.054 0.000 0.812 69 G HN -0.793 7.756 8.290 0.169 -0.158 0.584 70 C N -0.013 119.281 119.300 -0.010 0.000 2.411 70 C HA -0.299 4.117 4.460 -0.073 0.000 0.279 70 C C 1.348 176.251 174.990 -0.146 0.000 1.288 70 C CA 2.503 61.444 59.018 -0.128 0.000 1.764 70 C CB -1.338 26.264 27.740 -0.230 0.000 1.974 70 C HN 0.464 8.712 8.230 0.030 0.000 0.498 71 D N 1.506 121.861 120.400 -0.074 0.000 2.103 71 D HA -0.276 4.317 4.640 -0.078 0.000 0.199 71 D C 1.402 177.719 176.300 0.029 0.000 0.978 71 D CA 3.120 57.093 54.000 -0.046 0.000 0.829 71 D CB -0.186 40.578 40.800 -0.060 0.000 0.981 71 D HN 0.170 8.507 8.370 -0.022 0.020 0.464 72 D N 0.383 120.801 120.400 0.031 0.000 2.144 72 D HA -0.225 4.425 4.640 0.016 0.000 0.200 72 D C 2.303 178.635 176.300 0.055 0.000 0.978 72 D CA 3.848 57.864 54.000 0.026 0.000 0.833 72 D CB -0.044 40.754 40.800 -0.003 0.000 0.961 72 D HN -0.152 8.241 8.370 0.039 0.000 0.470 73 L N -0.161 121.113 121.223 0.085 0.000 2.056 73 L HA -0.291 4.087 4.340 0.063 0.000 0.207 73 L C 1.590 178.583 176.870 0.204 0.000 1.078 73 L CA 3.252 58.166 54.840 0.123 0.000 0.749 73 L CB -0.049 42.092 42.059 0.137 0.000 0.901 73 L HN 0.321 8.477 8.230 0.070 0.117 0.433 74 Y N -1.762 118.532 120.300 -0.011 0.000 2.314 74 Y HA -0.317 4.232 4.550 -0.002 0.000 0.293 74 Y C 2.068 177.964 175.900 -0.008 0.000 1.129 74 Y CA 2.364 60.461 58.100 -0.006 0.000 1.201 74 Y CB -0.820 37.638 38.460 -0.003 0.000 0.999 74 Y HN -0.178 8.228 8.280 0.382 0.103 0.541 75 A N -1.555 121.353 122.820 0.146 0.000 1.968 75 A HA -0.251 4.108 4.320 0.065 0.000 0.217 75 A C 1.475 179.081 177.584 0.037 0.000 1.169 75 A CA 2.769 54.847 52.037 0.069 0.000 0.638 75 A CB -0.439 18.587 19.000 0.043 0.000 0.812 75 A HN 0.282 8.422 8.150 0.156 0.104 0.446 76 L N -2.701 118.545 121.223 0.037 0.000 2.068 76 L HA -0.246 4.103 4.340 0.014 0.000 0.204 76 L C 2.211 179.085 176.870 0.007 0.000 1.076 76 L CA 2.939 57.791 54.840 0.019 0.000 0.753 76 L CB -0.327 41.743 42.059 0.019 0.000 0.910 76 L HN -0.001 8.165 8.230 0.056 0.098 0.439 77 E N -1.124 119.076 120.200 -0.001 0.000 2.209 77 E HA -0.390 3.948 4.350 -0.020 0.000 0.196 77 E C 1.917 178.495 176.600 -0.038 0.000 0.993 77 E CA 2.650 59.032 56.400 -0.030 0.000 0.819 77 E CB -0.802 28.852 29.700 -0.075 0.000 0.745 77 E HN -0.096 8.273 8.360 0.015 0.000 0.477 78 D N -1.303 119.081 120.400 -0.027 0.000 2.178 78 D HA -0.128 4.490 4.640 -0.038 0.000 0.202 78 D C 1.160 177.452 176.300 -0.013 0.000 0.974 78 D CA 2.187 56.173 54.000 -0.023 0.000 0.841 78 D CB 0.268 41.064 40.800 -0.006 0.000 0.953 78 D HN -0.560 7.765 8.370 -0.012 0.038 0.478 79 E N -3.999 116.197 120.200 -0.006 0.000 2.340 79 E HA 0.038 4.386 4.350 -0.004 0.000 0.194 79 E C 0.722 177.320 176.600 -0.004 0.000 0.996 79 E CA -0.070 56.328 56.400 -0.003 0.000 0.869 79 E CB 0.983 30.684 29.700 0.001 0.000 0.835 79 E HN -0.487 7.737 8.360 -0.003 0.133 0.493 80 G N -0.702 108.094 108.800 -0.006 0.000 2.147 80 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.244 80 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.244 80 G C 0.360 175.261 174.900 0.002 0.000 1.005 80 G CA 0.687 45.785 45.100 -0.004 0.000 0.713 80 G HN -0.092 8.087 8.290 -0.008 0.107 0.515 81 K N -2.039 118.364 120.400 0.005 0.000 2.323 81 K HA 0.091 4.416 4.320 0.008 0.000 0.197 81 K C 1.057 177.665 176.600 0.013 0.000 1.043 81 K CA 0.372 56.664 56.287 0.008 0.000 0.997 81 K CB 0.187 32.691 32.500 0.008 0.000 0.807 81 K HN -0.649 7.575 8.250 0.003 0.028 0.497 82 L N -0.444 120.786 121.223 0.013 0.000 2.081 82 L HA -0.415 3.937 4.340 0.021 0.000 0.212 82 L C 0.758 177.643 176.870 0.024 0.000 1.080 82 L CA 3.423 58.275 54.840 0.019 0.000 0.754 82 L CB -0.329 41.740 42.059 0.017 0.000 0.893 82 L HN -0.403 7.833 8.230 0.009 0.000 0.433 83 D N -3.070 117.342 120.400 0.020 0.000 2.158 83 D HA -0.375 4.282 4.640 0.028 0.000 0.197 83 D C 2.097 178.411 176.300 0.024 0.000 0.995 83 D CA 3.244 57.257 54.000 0.022 0.000 0.846 83 D CB -0.509 40.301 40.800 0.016 0.000 0.941 83 D HN -0.026 8.337 8.370 0.015 0.015 0.456 84 S N -1.182 114.531 115.700 0.021 0.000 2.446 84 S HA -0.059 4.423 4.470 0.021 0.000 0.225 84 S C 2.041 176.656 174.600 0.026 0.000 1.016 84 S CA 2.461 60.674 58.200 0.021 0.000 0.943 84 S CB 0.052 63.262 63.200 0.016 0.000 0.786 84 S HN -0.530 7.676 8.310 0.018 0.115 0.508 85 L N 1.981 123.221 121.223 0.028 0.000 2.093 85 L HA -0.059 4.300 4.340 0.032 0.000 0.208 85 L C 1.708 178.604 176.870 0.043 0.000 1.085 85 L CA 3.079 57.940 54.840 0.034 0.000 0.755 85 L CB -0.342 41.737 42.059 0.032 0.000 0.904 85 L HN -0.354 7.755 8.230 0.025 0.136 0.435 86 L N -6.607 114.643 121.223 0.045 0.000 2.341 86 L HA -0.126 4.253 4.340 0.064 0.000 0.214 86 L C 1.611 178.511 176.870 0.049 0.000 1.115 86 L CA 2.966 57.840 54.840 0.056 0.000 0.820 86 L CB -0.935 41.163 42.059 0.066 0.000 0.944 86 L HN -0.005 8.249 8.230 0.041 0.000 0.452 87 K N -2.314 118.110 120.400 0.039 0.000 2.098 87 K HA -0.075 4.266 4.320 0.033 0.000 0.203 87 K C 1.665 178.283 176.600 0.030 0.000 1.051 87 K CA 2.618 58.924 56.287 0.032 0.000 0.957 87 K CB 0.429 32.944 32.500 0.026 0.000 0.738 87 K HN -0.666 7.470 8.250 0.036 0.136 0.447 88 T N -5.794 108.777 114.554 0.030 0.000 3.010 88 T HA -0.030 4.335 4.350 0.024 0.000 0.252 88 T C 0.995 175.714 174.700 0.032 0.000 1.047 88 T CA 0.700 62.816 62.100 0.027 0.000 1.140 88 T CB 2.017 70.900 68.868 0.024 0.000 0.885 88 T HN 0.053 8.197 8.240 0.030 0.113 0.464 89 G N 1.836 110.660 108.800 0.039 0.000 2.132 89 G HA2 -0.467 3.619 3.960 0.056 0.000 0.234 89 G HA3 -0.467 3.520 3.960 0.045 0.000 0.234 89 G C -1.781 173.147 174.900 0.045 0.000 0.989 89 G CA 0.547 45.675 45.100 0.047 0.000 0.676 89 G HN -0.083 8.119 8.290 0.039 0.111 0.522 90 K N -2.344 118.079 120.400 0.038 0.000 2.548 90 K HA 0.432 4.776 4.320 0.041 0.000 0.282 90 K C -1.927 174.691 176.600 0.030 0.000 1.006 90 K CA -1.217 55.091 56.287 0.035 0.000 0.892 90 K CB 4.149 36.666 32.500 0.028 0.000 1.499 90 K HN -0.548 7.688 8.250 0.035 0.036 0.433 91 L N -0.758 120.481 121.223 0.027 0.000 2.292 91 L HA 0.449 4.802 4.340 0.021 0.000 0.284 91 L C 0.220 177.100 176.870 0.017 0.000 1.065 91 L CA -0.557 54.296 54.840 0.021 0.000 0.806 91 L CB 0.225 42.296 42.059 0.020 0.000 1.175 91 L HN 0.165 8.412 8.230 0.029 0.000 0.431 92 I N 0.000 120.578 120.570 0.014 0.000 2.984 92 I HA 0.000 4.177 4.170 0.012 0.000 0.288 92 I CA 0.000 61.307 61.300 0.011 0.000 1.566 92 I CB 0.000 38.006 38.000 0.010 0.000 1.214 92 I HN 0.000 8.219 8.210 0.014 0.000 0.494