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 1z9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMTFCLETYL QQSGEYEIHM KRAGFRECAA MIEKKARRVV HIKPGEKILG DATA SEQUENCE ARIIGIPPVP IGIDEERSTV MIPYTKPCYG TAVVELPVDP EEIERILEVA DATA SEQUENCE EP 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 H HA 0.000 4.574 4.556 0.031 0.000 0.296 1 H C 0.000 175.363 175.328 0.058 0.000 0.993 1 H CA 0.000 56.084 56.048 0.061 0.000 1.023 1 H CB 0.000 29.800 29.762 0.064 0.000 1.292 2 M N 1.131 120.680 119.600 -0.085 0.000 2.624 2 M HA 0.328 4.986 4.480 -0.300 -0.358 0.286 2 M C -2.667 173.339 176.300 -0.490 0.000 1.095 2 M CA -0.058 55.064 55.300 -0.297 0.000 0.865 2 M CB 3.133 35.583 32.600 -0.250 0.000 1.762 2 M HN 0.094 8.259 8.290 -0.208 0.000 0.527 3 T N 0.704 114.771 114.554 -0.811 0.000 3.032 3 T HA 0.350 4.446 4.350 -0.423 0.000 0.312 3 T C -1.225 172.935 174.700 -0.900 0.000 1.078 3 T CA 0.212 61.936 62.100 -0.627 0.000 1.028 3 T CB 2.699 71.378 68.868 -0.316 0.000 1.091 3 T HN 0.506 8.061 8.240 -0.950 0.115 0.457 4 F N 1.639 121.500 119.950 -0.148 0.000 2.661 4 F HA 0.353 4.958 4.527 -0.145 -0.164 0.306 4 F C -0.054 175.704 175.800 -0.071 0.000 1.094 4 F CA -1.044 56.879 58.000 -0.129 0.000 1.254 4 F CB 1.095 40.012 39.000 -0.138 0.000 1.040 4 F HN 0.371 8.635 8.300 -0.061 0.000 0.562 5 C N 1.516 120.834 119.300 0.030 0.000 2.464 5 C HA 0.159 4.650 4.460 0.051 0.000 0.370 5 C C 0.035 175.043 174.990 0.030 0.000 1.267 5 C CA 0.396 59.432 59.018 0.030 0.000 1.781 5 C CB 0.485 28.225 27.740 0.001 0.000 2.431 5 C HN -0.320 7.824 8.230 -0.040 0.063 0.556 6 L N 2.212 123.452 121.223 0.028 0.000 2.347 6 L HA 0.198 4.569 4.340 0.051 0.000 0.196 6 L C 1.298 178.177 176.870 0.014 0.000 1.072 6 L CA 1.129 55.976 54.840 0.012 0.000 0.817 6 L CB -0.120 41.909 42.059 -0.050 0.000 1.029 6 L HN 0.017 8.264 8.230 0.028 0.000 0.478 7 E N -0.470 119.722 120.200 -0.014 0.000 2.418 7 E HA -0.183 4.351 4.350 -0.070 -0.226 0.197 7 E C 1.182 177.820 176.600 0.063 0.000 1.026 7 E CA 2.140 58.541 56.400 0.002 0.000 0.862 7 E CB -0.647 29.098 29.700 0.075 0.000 0.799 7 E HN 0.382 8.740 8.360 -0.004 0.000 0.518 8 T N -3.815 110.771 114.554 0.054 0.000 2.951 8 T HA -0.245 4.120 4.350 0.026 0.000 0.268 8 T C 1.436 176.157 174.700 0.035 0.000 1.073 8 T CA 2.484 64.599 62.100 0.026 0.000 1.134 8 T CB -0.458 68.400 68.868 -0.017 0.000 0.884 8 T HN -0.188 8.018 8.240 0.046 0.062 0.479 9 Y N 2.825 123.141 120.300 0.026 0.000 2.314 9 Y HA -0.123 4.666 4.550 0.060 -0.203 0.293 9 Y C 1.494 177.440 175.900 0.077 0.000 1.129 9 Y CA 2.410 60.551 58.100 0.068 0.000 1.201 9 Y CB 0.167 38.700 38.460 0.121 0.000 0.999 9 Y HN -0.297 7.964 8.280 0.204 0.142 0.541 10 L N -1.371 119.993 121.223 0.235 0.000 2.046 10 L HA -0.432 4.086 4.340 0.185 -0.067 0.208 10 L C 1.694 178.641 176.870 0.129 0.000 1.077 10 L CA 2.905 57.844 54.840 0.165 0.000 0.747 10 L CB -0.154 41.975 42.059 0.117 0.000 0.896 10 L HN -0.494 7.750 8.230 0.194 0.102 0.432 11 Q N -3.735 116.122 119.800 0.096 0.000 2.364 11 Q HA -0.255 4.119 4.340 0.058 0.000 0.207 11 Q C 1.385 177.410 176.000 0.041 0.000 0.970 11 Q CA 2.117 57.955 55.803 0.057 0.000 0.888 11 Q CB -0.027 28.731 28.738 0.033 0.000 0.951 11 Q HN -0.440 7.782 8.270 0.096 0.106 0.469 12 Q N -2.995 116.838 119.800 0.054 0.000 2.287 12 Q HA -0.089 4.251 4.340 0.000 0.000 0.201 12 Q C 0.737 176.782 176.000 0.075 0.000 0.946 12 Q CA 1.897 57.716 55.803 0.028 0.000 0.868 12 Q CB 1.447 30.151 28.738 -0.057 0.000 0.967 12 Q HN -0.408 7.719 8.270 0.092 0.198 0.516 13 S N -4.387 111.402 115.700 0.148 0.000 4.471 13 S HA 0.226 4.746 4.470 0.083 0.000 0.191 13 S C -0.871 173.816 174.600 0.145 0.000 1.128 13 S CA 0.849 59.127 58.200 0.130 0.000 1.153 13 S CB 3.188 66.464 63.200 0.128 0.000 1.583 13 S HN 0.274 8.708 8.310 0.206 0.000 0.590 14 G N 0.444 109.373 108.800 0.216 0.000 2.677 14 G HA2 0.089 4.135 3.960 0.143 0.000 0.291 14 G HA3 0.089 4.156 3.960 0.177 0.000 0.291 14 G C -3.002 172.024 174.900 0.210 0.000 1.435 14 G CA 0.341 45.554 45.100 0.188 0.000 0.826 14 G HN -0.838 7.640 8.290 0.314 0.000 0.491 15 E N -1.484 118.791 120.200 0.126 0.000 2.319 15 E HA -0.052 4.325 4.350 0.046 0.000 0.268 15 E C -1.762 174.835 176.600 -0.005 0.000 1.050 15 E CA -1.131 55.295 56.400 0.043 0.000 0.878 15 E CB 1.846 31.552 29.700 0.011 0.000 1.066 15 E HN 0.039 8.467 8.360 0.113 0.000 0.406 16 Y N 0.286 120.377 120.300 -0.348 0.000 2.957 16 Y HA 0.140 4.526 4.550 -0.365 -0.056 0.274 16 Y C -1.708 173.969 175.900 -0.372 0.000 1.065 16 Y CA -0.343 57.452 58.100 -0.508 0.000 1.273 16 Y CB 1.911 39.624 38.460 -1.245 0.000 1.358 16 Y HN 0.119 8.316 8.280 -0.138 0.000 0.585 17 E N -1.916 118.115 120.200 -0.280 0.000 2.456 17 E HA 0.413 4.700 4.350 -0.292 -0.112 0.276 17 E C -2.578 173.886 176.600 -0.228 0.000 0.981 17 E CA -1.703 54.544 56.400 -0.255 0.000 0.814 17 E CB 4.574 34.163 29.700 -0.185 0.000 1.382 17 E HN -0.761 7.615 8.360 -0.225 -0.152 0.459 18 I N -0.942 119.525 120.570 -0.171 0.000 2.607 18 I HA 0.261 4.352 4.170 -0.132 0.000 0.305 18 I C -0.918 175.133 176.117 -0.111 0.000 0.995 18 I CA -1.893 59.340 61.300 -0.111 0.000 1.148 18 I CB 2.853 40.833 38.000 -0.033 0.000 1.323 18 I HN 0.389 8.510 8.210 -0.149 0.000 0.461 19 H N 8.304 127.366 119.070 -0.013 0.000 3.981 19 H HA -0.039 4.520 4.556 0.004 0.000 0.208 19 H C -1.352 173.976 175.328 -0.001 0.000 1.611 19 H CA 1.362 57.410 56.048 -0.001 0.000 1.470 19 H CB -2.343 27.420 29.762 0.002 0.000 1.777 19 H HN 0.502 8.908 8.280 0.211 0.000 0.727 20 M N 1.845 121.481 119.600 0.059 0.000 2.848 20 M HA 0.069 4.579 4.480 0.051 0.000 0.166 20 M C -1.164 175.158 176.300 0.035 0.000 1.702 20 M CA -0.553 54.772 55.300 0.041 0.000 1.731 20 M CB 2.364 34.976 32.600 0.021 0.000 0.906 20 M HN 0.373 8.586 8.290 0.009 0.082 0.732 21 K N 0.308 120.725 120.400 0.029 0.000 2.589 21 K HA 0.192 4.544 4.320 0.054 0.000 0.253 21 K C -2.310 174.324 176.600 0.057 0.000 0.974 21 K CA -0.060 56.255 56.287 0.048 0.000 0.835 21 K CB 2.077 34.603 32.500 0.044 0.000 1.272 21 K HN -0.243 8.018 8.250 0.020 0.000 0.444 22 R N 5.275 125.819 120.500 0.074 0.000 2.532 22 R HA 0.437 4.797 4.340 0.033 0.000 0.295 22 R C -1.893 174.471 176.300 0.107 0.000 0.968 22 R CA -1.190 54.938 56.100 0.046 0.000 0.916 22 R CB 2.497 32.787 30.300 -0.016 0.000 1.124 22 R HN 0.113 8.439 8.270 0.093 0.000 0.463 23 A N 3.188 126.045 122.820 0.062 0.000 2.508 23 A HA 0.388 4.729 4.320 0.035 0.000 0.336 23 A C -1.513 175.934 177.584 -0.230 0.000 1.360 23 A CA -1.325 50.720 52.037 0.013 0.000 0.841 23 A CB 0.633 19.808 19.000 0.292 0.000 1.136 23 A HN 0.987 9.067 8.150 0.051 0.100 0.489 24 G N 2.379 110.832 108.800 -0.579 0.000 3.628 24 G HA2 0.453 4.329 3.960 -0.140 0.000 0.328 24 G HA3 0.453 4.227 3.960 -0.310 0.000 0.328 24 G C -0.783 173.865 174.900 -0.420 0.000 1.200 24 G CA -0.978 43.906 45.100 -0.362 0.000 1.364 24 G HN 0.026 7.749 8.290 -0.944 0.000 0.503 25 F N 5.705 125.571 119.950 -0.140 0.000 2.025 25 F HA -0.257 4.206 4.527 -0.107 0.000 0.291 25 F C 0.751 176.588 175.800 0.063 0.000 1.150 25 F CA 3.800 61.775 58.000 -0.041 0.000 1.166 25 F CB 0.125 39.153 39.000 0.047 0.000 0.995 25 F HN -0.777 7.625 8.300 0.169 0.000 0.474 26 R N -3.833 116.823 120.500 0.260 0.000 2.127 26 R HA -0.104 4.312 4.340 0.125 0.000 0.217 26 R C 2.196 178.424 176.300 -0.120 0.000 1.074 26 R CA 1.873 58.049 56.100 0.127 0.000 0.991 26 R CB -0.530 29.873 30.300 0.172 0.000 0.895 26 R HN 0.010 8.365 8.270 0.313 0.103 0.450 27 E N -0.106 120.044 120.200 -0.084 0.000 2.409 27 E HA -0.206 3.902 4.350 -0.403 0.000 0.198 27 E C 1.177 177.680 176.600 -0.162 0.000 1.024 27 E CA 2.328 58.614 56.400 -0.190 0.000 0.861 27 E CB -1.014 28.658 29.700 -0.047 0.000 0.788 27 E HN 0.276 8.653 8.360 0.028 0.000 0.521 28 C N -1.829 117.425 119.300 -0.078 0.000 2.396 28 C HA -0.324 4.078 4.460 -0.098 0.000 0.277 28 C C 1.284 176.271 174.990 -0.005 0.000 1.231 28 C CA 3.153 62.126 59.018 -0.075 0.000 1.775 28 C CB -0.293 27.337 27.740 -0.184 0.000 2.036 28 C HN -0.551 7.499 8.230 -0.036 0.158 0.484 29 A N -1.957 120.932 122.820 0.116 0.000 1.897 29 A HA -0.228 4.180 4.320 0.147 0.000 0.215 29 A C 1.340 178.909 177.584 -0.025 0.000 1.181 29 A CA 2.837 54.935 52.037 0.102 0.000 0.620 29 A CB -0.726 18.387 19.000 0.188 0.000 0.821 29 A HN -0.479 7.742 8.150 0.141 0.013 0.443 30 A N -1.019 121.667 122.820 -0.222 0.000 1.877 30 A HA -0.382 3.966 4.320 0.047 0.000 0.216 30 A C 1.858 179.443 177.584 0.002 0.000 1.186 30 A CA 3.081 55.076 52.037 -0.069 0.000 0.620 30 A CB -0.422 18.521 19.000 -0.095 0.000 0.822 30 A HN -0.551 7.195 8.150 -0.542 0.078 0.443 31 M N -3.231 116.381 119.600 0.019 0.000 2.144 31 M HA -0.339 4.205 4.480 0.092 -0.009 0.260 31 M C 2.192 178.580 176.300 0.146 0.000 1.067 31 M CA 3.524 58.891 55.300 0.111 0.000 1.095 31 M CB -0.416 32.299 32.600 0.191 0.000 1.365 31 M HN 0.351 8.534 8.290 -0.027 0.091 0.406 32 I N -1.879 118.767 120.570 0.126 0.000 2.226 32 I HA -0.183 4.105 4.170 0.197 0.000 0.245 32 I C 2.191 178.322 176.117 0.023 0.000 1.100 32 I CA 2.421 63.783 61.300 0.103 0.000 1.374 32 I CB -1.604 36.423 38.000 0.046 0.000 1.057 32 I HN -0.512 7.739 8.210 0.086 0.011 0.413 33 E N -1.023 119.182 120.200 0.009 0.000 2.216 33 E HA -0.124 4.212 4.350 -0.023 0.000 0.192 33 E C 2.513 179.070 176.600 -0.072 0.000 0.988 33 E CA 2.052 58.442 56.400 -0.017 0.000 0.834 33 E CB -0.343 29.369 29.700 0.021 0.000 0.772 33 E HN -0.476 7.810 8.360 0.029 0.091 0.479 34 K N 0.325 120.671 120.400 -0.090 0.000 2.280 34 K HA -0.258 3.998 4.320 -0.105 0.000 0.202 34 K C 1.548 177.918 176.600 -0.383 0.000 1.047 34 K CA 3.090 59.285 56.287 -0.154 0.000 0.942 34 K CB -0.232 32.230 32.500 -0.062 0.000 0.739 34 K HN 0.433 8.439 8.250 -0.043 0.218 0.457 35 K N -1.826 118.274 120.400 -0.500 0.000 2.211 35 K HA -0.238 3.322 4.320 -1.268 0.000 0.203 35 K C 1.450 177.834 176.600 -0.360 0.000 1.050 35 K CA 2.178 58.052 56.287 -0.687 0.000 0.945 35 K CB -0.028 32.218 32.500 -0.424 0.000 0.732 35 K HN -0.642 7.372 8.250 -0.316 0.046 0.451 36 A N -1.666 121.024 122.820 -0.216 0.000 1.840 36 A HA -0.100 4.146 4.320 -0.124 0.000 0.214 36 A C 1.041 178.554 177.584 -0.118 0.000 1.198 36 A CA 2.113 54.070 52.037 -0.133 0.000 0.608 36 A CB 0.192 19.142 19.000 -0.083 0.000 0.839 36 A HN -0.371 7.500 8.150 -0.196 0.161 0.443 37 R N -4.478 115.957 120.500 -0.108 0.000 5.072 37 R HA 0.157 4.453 4.340 -0.072 0.000 0.116 37 R C -2.014 174.240 176.300 -0.075 0.000 1.152 37 R CA 0.598 56.652 56.100 -0.076 0.000 0.887 37 R CB 3.273 33.546 30.300 -0.045 0.000 1.367 37 R HN -0.617 7.584 8.270 -0.114 0.000 0.403 38 R N -0.762 119.703 120.500 -0.059 0.000 2.868 38 R HA 0.703 5.263 4.340 -0.053 -0.252 0.262 38 R C -2.030 174.253 176.300 -0.030 0.000 1.163 38 R CA -0.355 55.718 56.100 -0.046 0.000 1.105 38 R CB 2.178 32.453 30.300 -0.041 0.000 1.270 38 R HN -0.163 8.076 8.270 -0.052 0.000 0.437 39 V N 3.532 123.437 119.914 -0.016 0.000 2.789 39 V HA 0.289 4.410 4.120 0.002 0.000 0.311 39 V C -1.689 174.424 176.094 0.033 0.000 1.073 39 V CA -1.408 60.896 62.300 0.008 0.000 0.921 39 V CB 4.223 36.055 31.823 0.015 0.000 1.009 39 V HN 0.102 8.283 8.190 -0.015 0.000 0.426 40 V N 4.874 124.810 119.914 0.036 0.000 2.481 40 V HA 0.722 5.142 4.120 0.059 -0.265 0.286 40 V C -1.219 174.929 176.094 0.091 0.000 1.042 40 V CA -2.587 59.742 62.300 0.049 0.000 0.928 40 V CB 1.270 33.102 31.823 0.015 0.000 0.986 40 V HN 0.303 8.506 8.190 0.023 0.000 0.462 41 H N 8.746 127.818 119.070 0.004 0.000 2.589 41 H HA 0.328 4.884 4.556 0.000 0.000 0.335 41 H C -2.119 173.209 175.328 -0.001 0.000 1.019 41 H CA -1.599 54.452 56.048 0.004 0.000 1.213 41 H CB 3.092 32.864 29.762 0.017 0.000 1.472 41 H HN -0.085 8.287 8.280 0.153 0.000 0.508 42 I N 7.264 127.625 120.570 -0.350 0.000 2.428 42 I HA 0.357 4.713 4.170 -0.104 -0.248 0.289 42 I C -0.501 175.458 176.117 -0.263 0.000 1.019 42 I CA -0.691 60.474 61.300 -0.225 0.000 1.351 42 I CB 1.032 38.927 38.000 -0.174 0.000 1.412 42 I HN 0.486 8.402 8.210 -0.491 0.000 0.513 43 K N 3.598 123.948 120.400 -0.084 0.000 3.353 43 K HA -0.220 4.100 4.320 -0.001 0.000 0.272 43 K C -2.686 173.976 176.600 0.103 0.000 1.071 43 K CA 0.105 56.381 56.287 -0.018 0.000 0.789 43 K CB -2.470 30.002 32.500 -0.047 0.000 1.325 43 K HN 0.234 8.454 8.250 -0.051 0.000 0.464 44 P HA 0.088 4.707 4.420 0.330 0.000 0.276 44 P C -0.421 176.955 177.300 0.127 0.000 1.244 44 P CA -0.763 62.464 63.100 0.212 0.000 0.801 44 P CB 0.994 32.794 31.700 0.167 0.000 1.006 45 G N -3.171 105.712 108.800 0.138 0.000 5.302 45 G HA2 -0.024 3.988 3.960 0.087 0.000 0.223 45 G HA3 -0.024 4.005 3.960 0.115 0.000 0.223 45 G C -1.425 173.618 174.900 0.239 0.000 0.832 45 G CA -0.066 45.114 45.100 0.132 0.000 0.714 45 G HN 0.205 8.581 8.290 0.144 0.000 0.444 46 E N -0.719 119.594 120.200 0.188 0.000 2.285 46 E HA 0.837 5.515 4.350 0.302 -0.146 0.254 46 E C -1.430 175.264 176.600 0.156 0.000 1.011 46 E CA -2.392 54.123 56.400 0.192 0.000 0.873 46 E CB 2.615 32.361 29.700 0.078 0.000 1.229 46 E HN -0.580 7.859 8.360 0.132 0.000 0.422 47 K N -0.374 120.106 120.400 0.133 0.000 2.729 47 K HA 0.359 4.722 4.320 0.072 0.000 0.269 47 K C -1.753 174.883 176.600 0.060 0.000 1.065 47 K CA -0.738 55.608 56.287 0.099 0.000 1.000 47 K CB 2.496 35.075 32.500 0.132 0.000 1.283 47 K HN 0.775 8.985 8.250 0.120 0.111 0.491 48 I N 2.633 123.215 120.570 0.020 0.000 2.291 48 I HA 0.232 4.398 4.170 -0.007 0.000 0.292 48 I C -0.637 175.467 176.117 -0.023 0.000 1.064 48 I CA -0.170 61.122 61.300 -0.014 0.000 1.269 48 I CB -0.517 37.453 38.000 -0.049 0.000 1.418 48 I HN 0.412 8.633 8.210 0.018 0.000 0.485 49 L N 1.706 122.924 121.223 -0.007 0.000 4.988 49 L HA -0.436 4.140 4.340 0.006 -0.233 0.439 49 L C 0.882 177.753 176.870 0.002 0.000 1.080 49 L CA 0.836 55.671 54.840 -0.008 0.000 1.018 49 L CB -2.865 39.171 42.059 -0.038 0.000 1.945 49 L HN 0.437 8.672 8.230 0.009 0.000 0.782 50 G N -4.166 104.640 108.800 0.010 0.000 2.358 50 G HA2 -0.445 3.529 3.960 0.024 0.000 0.224 50 G HA3 -0.445 3.522 3.960 0.013 0.000 0.224 50 G C -1.744 173.155 174.900 -0.001 0.000 1.073 50 G CA 0.230 45.338 45.100 0.013 0.000 0.635 50 G HN -0.028 8.152 8.290 0.013 0.118 0.509 51 A N -0.748 122.062 122.820 -0.017 0.000 2.422 51 A HA 0.391 4.696 4.320 -0.024 0.000 0.302 51 A C -1.916 175.633 177.584 -0.057 0.000 1.041 51 A CA -1.683 50.336 52.037 -0.029 0.000 0.708 51 A CB 2.389 21.374 19.000 -0.025 0.000 1.257 51 A HN -0.454 7.568 8.150 -0.020 0.115 0.414 52 R N 3.316 123.773 120.500 -0.073 0.000 2.309 52 R HA -0.096 4.158 4.340 -0.143 0.000 0.331 52 R C -1.232 174.977 176.300 -0.151 0.000 1.116 52 R CA 0.299 56.323 56.100 -0.126 0.000 0.970 52 R CB -0.477 29.747 30.300 -0.128 0.000 1.024 52 R HN 0.251 8.487 8.270 -0.057 0.000 0.472 53 I N 6.595 127.060 120.570 -0.176 0.000 2.410 53 I HA 0.166 4.244 4.170 -0.153 0.000 0.286 53 I C -0.675 175.288 176.117 -0.257 0.000 1.009 53 I CA -1.149 60.050 61.300 -0.169 0.000 1.111 53 I CB 2.522 40.461 38.000 -0.102 0.000 1.262 53 I HN -0.099 8.005 8.210 -0.177 0.000 0.443 54 I N 4.289 124.681 120.570 -0.297 0.000 2.500 54 I HA -0.154 3.791 4.170 -0.602 -0.136 0.252 54 I C 1.399 177.397 176.117 -0.198 0.000 1.142 54 I CA 1.687 62.755 61.300 -0.387 0.000 1.451 54 I CB 0.489 38.275 38.000 -0.357 0.000 1.093 54 I HN 0.681 8.748 8.210 -0.238 0.000 0.430 55 G N -1.675 107.055 108.800 -0.116 0.000 2.299 55 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.237 55 G HA3 -0.262 3.673 3.960 -0.040 0.000 0.237 55 G C -0.360 174.534 174.900 -0.010 0.000 1.027 55 G CA 0.517 45.592 45.100 -0.042 0.000 0.619 55 G HN -0.310 7.910 8.290 -0.117 0.000 0.513 56 I N 1.768 122.327 120.570 -0.018 0.000 2.359 56 I HA 0.213 4.398 4.170 0.025 0.000 0.294 56 I C -2.311 173.809 176.117 0.005 0.000 0.987 56 I CA -3.864 57.444 61.300 0.014 0.000 1.225 56 I CB 0.327 38.353 38.000 0.044 0.000 1.366 56 I HN -0.507 7.535 8.210 -0.053 0.136 0.466 57 P HA 0.135 4.556 4.420 0.002 0.000 0.260 57 P C -2.193 175.119 177.300 0.019 0.000 1.207 57 P CA -1.030 62.077 63.100 0.011 0.000 0.780 57 P CB -0.565 31.144 31.700 0.015 0.000 0.789 58 P HA 0.341 4.988 4.420 0.043 -0.200 0.310 58 P C -1.952 175.366 177.300 0.031 0.000 1.292 58 P CA -2.511 60.607 63.100 0.030 0.000 0.861 58 P CB 1.935 33.649 31.700 0.023 0.000 1.337 59 V N -0.546 119.395 119.914 0.045 0.000 2.432 59 V HA 0.229 4.371 4.120 0.036 0.000 0.271 59 V C -0.436 175.689 176.094 0.051 0.000 1.046 59 V CA -2.842 59.487 62.300 0.048 0.000 0.945 59 V CB -0.035 31.826 31.823 0.064 0.000 0.992 59 V HN 0.016 8.330 8.190 0.057 -0.090 0.471 60 P HA 0.165 4.600 4.420 0.025 0.000 0.235 60 P C -1.640 175.690 177.300 0.050 0.000 1.725 60 P CA -0.604 62.516 63.100 0.032 0.000 0.894 60 P CB -1.957 29.754 31.700 0.018 0.000 1.704 61 I N 0.269 120.890 120.570 0.085 0.000 2.525 61 I HA 0.129 4.349 4.170 0.085 0.000 0.301 61 I C -0.995 175.230 176.117 0.178 0.000 0.992 61 I CA -0.379 60.994 61.300 0.121 0.000 1.162 61 I CB 2.479 40.553 38.000 0.123 0.000 1.332 61 I HN -0.448 7.731 8.210 0.096 0.089 0.458 62 G N 2.959 111.869 108.800 0.184 0.000 2.473 62 G HA2 0.248 4.512 3.960 0.213 0.000 0.298 62 G HA3 0.248 4.255 3.960 0.079 0.000 0.298 62 G C -1.636 173.342 174.900 0.129 0.000 1.575 62 G CA 0.287 45.481 45.100 0.156 0.000 0.846 62 G HN -0.075 8.306 8.290 0.152 0.000 0.585 63 I N 3.097 123.732 120.570 0.109 0.000 2.503 63 I HA 0.265 4.485 4.170 0.083 0.000 0.277 63 I C -1.668 174.471 176.117 0.035 0.000 1.078 63 I CA -0.924 60.428 61.300 0.087 0.000 1.184 63 I CB 0.070 38.149 38.000 0.132 0.000 1.353 63 I HN 0.774 8.893 8.210 0.063 0.129 0.490 64 D N 5.116 125.532 120.400 0.027 0.000 2.359 64 D HA 0.140 4.785 4.640 0.009 0.000 0.230 64 D C -0.479 175.831 176.300 0.017 0.000 1.118 64 D CA -0.653 53.356 54.000 0.015 0.000 0.844 64 D CB 0.536 41.343 40.800 0.010 0.000 1.059 64 D HN 0.143 8.532 8.370 0.033 0.000 0.493 65 E N 4.732 124.941 120.200 0.015 0.000 2.052 65 E HA 0.063 4.423 4.350 0.017 0.000 0.192 65 E C -0.756 175.851 176.600 0.012 0.000 0.958 65 E CA 0.728 57.136 56.400 0.015 0.000 0.835 65 E CB 0.933 30.642 29.700 0.015 0.000 0.811 65 E HN 0.129 8.496 8.360 0.012 0.000 0.462 66 E N -3.758 116.448 120.200 0.010 0.000 2.449 66 E HA 0.184 4.539 4.350 0.009 0.000 0.278 66 E C -0.058 176.548 176.600 0.010 0.000 0.992 66 E CA -1.556 54.849 56.400 0.009 0.000 0.807 66 E CB 1.627 31.332 29.700 0.008 0.000 1.350 66 E HN -0.215 8.151 8.360 0.010 0.000 0.462 67 R N 0.489 120.996 120.500 0.011 0.000 2.119 67 R HA -0.114 4.235 4.340 0.016 0.000 0.222 67 R C 0.416 176.723 176.300 0.013 0.000 1.088 67 R CA 2.466 58.575 56.100 0.014 0.000 0.984 67 R CB 0.044 30.353 30.300 0.015 0.000 0.884 67 R HN 0.499 8.775 8.270 0.010 0.000 0.447 68 S N -3.574 112.131 115.700 0.009 0.000 2.685 68 S HA 0.164 4.719 4.470 0.005 -0.081 0.240 68 S C -0.575 174.027 174.600 0.004 0.000 0.967 68 S CA 0.224 58.427 58.200 0.005 0.000 1.009 68 S CB -0.747 62.455 63.200 0.003 0.000 0.776 68 S HN -0.155 8.160 8.310 0.008 0.000 0.467 69 T N -0.435 114.122 114.554 0.006 0.000 2.792 69 T HA 0.170 4.672 4.350 0.002 -0.151 0.303 69 T C -1.021 173.682 174.700 0.006 0.000 1.310 69 T CA -1.263 60.840 62.100 0.005 0.000 1.007 69 T CB 3.055 71.927 68.868 0.006 0.000 1.335 69 T HN -0.896 7.214 8.240 0.008 0.135 0.504 70 V N -1.165 118.751 119.914 0.004 0.000 3.003 70 V HA 0.684 5.096 4.120 0.005 -0.289 0.305 70 V C -0.608 175.486 176.094 -0.000 0.000 1.078 70 V CA -1.871 60.429 62.300 0.002 0.000 1.083 70 V CB 0.813 32.634 31.823 -0.004 0.000 1.039 70 V HN 0.072 8.329 8.190 0.003 -0.066 0.481 71 M N -0.781 118.815 119.600 -0.006 0.000 2.181 71 M HA 0.612 5.218 4.480 -0.007 -0.131 0.323 71 M C -1.362 174.909 176.300 -0.047 0.000 1.004 71 M CA -0.836 54.455 55.300 -0.014 0.000 0.941 71 M CB 2.522 35.119 32.600 -0.005 0.000 1.579 71 M HN -0.524 7.763 8.290 -0.004 0.000 0.427 72 I N 3.515 124.042 120.570 -0.072 0.000 2.377 72 I HA 0.457 4.511 4.170 -0.193 0.000 0.282 72 I C -2.187 173.743 176.117 -0.310 0.000 1.091 72 I CA -2.976 58.211 61.300 -0.189 0.000 1.207 72 I CB -0.088 37.822 38.000 -0.151 0.000 1.429 72 I HN 1.027 9.116 8.210 -0.036 0.099 0.491 73 P HA 0.214 4.582 4.420 -0.087 0.000 0.284 73 P C -1.758 175.329 177.300 -0.354 0.000 1.253 73 P CA -0.928 62.056 63.100 -0.193 0.000 0.800 73 P CB 0.476 32.138 31.700 -0.063 0.000 0.961 74 Y N 0.271 120.589 120.300 0.030 0.000 2.685 74 Y HA 0.208 4.778 4.550 0.032 0.000 0.339 74 Y C -0.929 174.989 175.900 0.031 0.000 0.961 74 Y CA -1.154 56.964 58.100 0.028 0.000 1.330 74 Y CB -0.057 38.415 38.460 0.020 0.000 1.269 74 Y HN 0.476 8.712 8.280 0.126 0.119 0.566 75 T N -2.588 112.034 114.554 0.113 0.000 2.733 75 T HA 0.329 4.968 4.350 0.094 -0.233 0.294 75 T C -0.298 174.465 174.700 0.105 0.000 0.956 75 T CA -1.956 60.201 62.100 0.095 0.000 0.987 75 T CB 0.790 69.696 68.868 0.063 0.000 0.920 75 T HN -0.595 7.592 8.240 0.054 0.086 0.470 76 K N 7.831 128.290 120.400 0.098 0.000 2.299 76 K HA 0.456 4.835 4.320 0.098 0.000 0.268 76 K C -1.206 175.450 176.600 0.094 0.000 1.075 76 K CA -3.687 52.655 56.287 0.093 0.000 0.936 76 K CB 0.503 33.050 32.500 0.078 0.000 1.228 76 K HN 0.212 8.597 8.250 0.088 -0.082 0.454 77 P HA 0.365 4.852 4.420 0.111 0.000 0.338 77 P C -1.003 176.371 177.300 0.123 0.000 1.273 77 P CA -1.341 61.846 63.100 0.146 0.000 0.778 77 P CB 1.646 33.510 31.700 0.274 0.000 1.452 78 C N -0.880 118.504 119.300 0.141 0.000 2.395 78 C HA 0.421 4.927 4.460 0.076 0.000 0.315 78 C C -0.911 174.164 174.990 0.142 0.000 1.399 78 C CA 0.260 59.343 59.018 0.110 0.000 1.788 78 C CB -0.092 27.704 27.740 0.095 0.000 2.564 78 C HN 0.607 8.937 8.230 0.168 0.000 0.552 79 Y N 0.408 120.676 120.300 -0.055 0.000 3.326 79 Y HA -0.024 4.434 4.550 -0.154 0.000 0.172 79 Y C -2.224 173.522 175.900 -0.256 0.000 0.896 79 Y CA 0.934 58.917 58.100 -0.194 0.000 1.808 79 Y CB 1.285 39.549 38.460 -0.326 0.000 1.427 79 Y HN -0.156 8.127 8.280 0.165 0.096 0.334 80 G N -3.120 105.664 108.800 -0.027 0.000 2.324 80 G HA2 -0.010 3.944 3.960 -0.075 0.000 0.293 80 G HA3 -0.010 4.082 3.960 -0.261 -0.288 0.293 80 G C -1.986 172.885 174.900 -0.049 0.000 1.297 80 G CA 0.110 45.141 45.100 -0.116 0.000 0.853 80 G HN -0.796 7.561 8.290 0.110 0.000 0.535 81 T N 2.401 116.936 114.554 -0.032 0.000 2.885 81 T HA 0.595 5.043 4.350 0.163 0.000 0.285 81 T C -1.263 173.457 174.700 0.034 0.000 1.019 81 T CA -0.986 61.141 62.100 0.046 0.000 1.010 81 T CB 2.692 71.566 68.868 0.011 0.000 1.022 81 T HN 0.145 8.348 8.240 -0.062 0.000 0.466 82 A N 4.532 127.417 122.820 0.108 0.000 2.287 82 A HA 0.463 4.818 4.320 0.060 0.000 0.317 82 A C -1.677 175.935 177.584 0.047 0.000 1.220 82 A CA -1.557 50.534 52.037 0.091 0.000 0.835 82 A CB 1.776 20.878 19.000 0.168 0.000 1.180 82 A HN 0.168 8.419 8.150 0.169 0.000 0.500 83 V N 5.020 124.954 119.914 0.033 0.000 2.444 83 V HA 0.358 4.606 4.120 0.006 -0.124 0.294 83 V C -1.175 174.946 176.094 0.046 0.000 1.022 83 V CA -1.238 61.072 62.300 0.018 0.000 0.850 83 V CB 2.712 34.531 31.823 -0.006 0.000 0.992 83 V HN 0.363 8.578 8.190 0.040 0.000 0.426 84 V N 3.133 123.073 119.914 0.044 0.000 2.823 84 V HA 0.621 4.919 4.120 0.094 -0.122 0.312 84 V C -1.910 174.208 176.094 0.039 0.000 1.072 84 V CA -3.192 59.147 62.300 0.065 0.000 0.937 84 V CB 3.464 35.330 31.823 0.073 0.000 1.013 84 V HN 0.315 8.522 8.190 0.028 0.000 0.430 85 E N 4.499 124.721 120.200 0.036 0.000 2.294 85 E HA 0.369 4.900 4.350 0.015 -0.172 0.272 85 E C -2.575 174.029 176.600 0.007 0.000 0.896 85 E CA -1.202 55.206 56.400 0.014 0.000 0.802 85 E CB 3.958 33.657 29.700 -0.000 0.000 1.267 85 E HN 0.308 8.698 8.360 0.049 0.000 0.406 86 L N 6.450 127.678 121.223 0.010 0.000 2.275 86 L HA 0.531 4.872 4.340 0.003 0.000 0.288 86 L C -1.893 174.973 176.870 -0.006 0.000 1.046 86 L CA -3.794 51.048 54.840 0.005 0.000 0.805 86 L CB 1.649 43.715 42.059 0.013 0.000 1.193 86 L HN 0.116 8.353 8.230 0.012 0.000 0.426 87 P HA 0.094 4.506 4.420 -0.014 0.000 0.249 87 P C -1.625 175.668 177.300 -0.012 0.000 1.229 87 P CA 0.091 63.181 63.100 -0.016 0.000 0.788 87 P CB 0.213 31.898 31.700 -0.025 0.000 1.072 88 V N 0.399 120.308 119.914 -0.009 0.000 2.966 88 V HA 0.110 4.225 4.120 -0.009 0.000 0.317 88 V C -1.268 174.824 176.094 -0.004 0.000 1.070 88 V CA -2.414 59.881 62.300 -0.007 0.000 1.008 88 V CB 2.185 34.003 31.823 -0.008 0.000 1.070 88 V HN -0.911 7.170 8.190 -0.008 0.104 0.457 89 D N 0.154 120.552 120.400 -0.004 0.000 2.360 89 D HA 0.068 4.707 4.640 -0.001 0.000 0.242 89 D C -0.124 176.176 176.300 0.000 0.000 1.184 89 D CA -0.330 53.669 54.000 -0.002 0.000 0.930 89 D CB 0.443 41.242 40.800 -0.002 0.000 1.161 89 D HN 0.063 8.430 8.370 -0.005 0.000 0.447 90 P HA -0.073 4.351 4.420 0.006 0.000 0.259 90 P C -0.220 177.081 177.300 0.003 0.000 1.307 90 P CA 0.976 64.078 63.100 0.004 0.000 0.768 90 P CB -0.145 31.558 31.700 0.005 0.000 1.199 91 E N -0.972 119.228 120.200 -0.000 0.000 2.274 91 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 91 E C 1.923 178.521 176.600 -0.003 0.000 0.996 91 E CA 2.138 58.537 56.400 -0.002 0.000 0.840 91 E CB -1.510 28.188 29.700 -0.004 0.000 0.772 91 E HN 0.410 8.608 8.360 -0.001 0.161 0.491 92 E N 0.565 120.764 120.200 -0.002 0.000 2.268 92 E HA -0.195 4.149 4.350 -0.010 0.000 0.195 92 E C 1.474 178.075 176.600 0.001 0.000 0.995 92 E CA 1.715 58.112 56.400 -0.004 0.000 0.836 92 E CB -0.479 29.220 29.700 -0.001 0.000 0.763 92 E HN -0.597 7.724 8.360 -0.001 0.038 0.491 93 I N -1.390 119.184 120.570 0.005 0.000 2.423 93 I HA -0.605 3.574 4.170 0.014 0.000 0.254 93 I C 1.389 177.511 176.117 0.008 0.000 1.151 93 I CA 3.710 65.016 61.300 0.010 0.000 1.421 93 I CB -0.266 37.740 38.000 0.010 0.000 1.079 93 I HN -0.285 7.751 8.210 0.005 0.177 0.431 94 E N -0.583 119.619 120.200 0.003 0.000 2.077 94 E HA -0.366 3.987 4.350 0.005 0.000 0.193 94 E C 2.514 179.116 176.600 0.002 0.000 0.989 94 E CA 3.272 59.673 56.400 0.003 0.000 0.800 94 E CB -0.521 29.179 29.700 -0.001 0.000 0.746 94 E HN -0.527 7.796 8.360 0.001 0.038 0.452 95 R N -1.288 119.210 120.500 -0.003 0.000 2.090 95 R HA -0.158 4.178 4.340 -0.006 0.000 0.228 95 R C 2.459 178.765 176.300 0.009 0.000 1.110 95 R CA 2.232 58.327 56.100 -0.008 0.000 0.973 95 R CB -0.478 29.803 30.300 -0.031 0.000 0.869 95 R HN -0.529 7.635 8.270 -0.005 0.104 0.440 96 I N 0.341 120.921 120.570 0.016 0.000 2.335 96 I HA -0.484 3.718 4.170 0.053 0.000 0.251 96 I C 1.078 177.219 176.117 0.039 0.000 1.129 96 I CA 3.986 65.308 61.300 0.037 0.000 1.402 96 I CB -0.204 37.816 38.000 0.034 0.000 1.069 96 I HN -0.336 7.798 8.210 0.009 0.082 0.424 97 L N -3.393 117.846 121.223 0.026 0.000 2.083 97 L HA -0.265 4.089 4.340 0.025 0.000 0.209 97 L C 1.953 178.840 176.870 0.028 0.000 1.083 97 L CA 3.147 58.001 54.840 0.024 0.000 0.752 97 L CB -0.101 41.968 42.059 0.016 0.000 0.899 97 L HN 0.026 8.157 8.230 0.019 0.110 0.433 98 E N -1.185 119.032 120.200 0.028 0.000 2.076 98 E HA -0.153 4.213 4.350 0.027 0.000 0.190 98 E C 2.180 178.811 176.600 0.052 0.000 0.979 98 E CA 2.245 58.663 56.400 0.031 0.000 0.807 98 E CB 0.267 29.980 29.700 0.021 0.000 0.761 98 E HN -0.560 7.700 8.360 0.024 0.115 0.454 99 V N 0.241 120.197 119.914 0.070 0.000 3.444 99 V HA -0.342 3.864 4.120 0.142 0.000 0.271 99 V C 1.134 177.310 176.094 0.137 0.000 1.188 99 V CA 1.602 63.979 62.300 0.129 0.000 1.168 99 V CB -0.567 31.341 31.823 0.143 0.000 0.810 99 V HN 0.401 8.511 8.190 0.053 0.112 0.500 100 A N -0.461 122.410 122.820 0.086 0.000 1.940 100 A HA -0.274 4.086 4.320 0.067 0.000 0.221 100 A C -0.691 176.938 177.584 0.075 0.000 1.190 100 A CA 2.446 54.523 52.037 0.068 0.000 0.647 100 A CB 0.185 19.211 19.000 0.043 0.000 0.821 100 A HN -0.547 7.441 8.150 0.067 0.202 0.457 101 E N -6.404 113.842 120.200 0.076 0.000 2.565 101 E HA 0.377 4.786 4.350 0.098 0.000 0.343 101 E C -2.680 173.957 176.600 0.062 0.000 0.968 101 E CA -3.199 53.243 56.400 0.071 0.000 0.773 101 E CB 0.104 29.831 29.700 0.045 0.000 1.513 101 E HN -0.802 7.592 8.360 0.071 0.010 0.384 102 P HA 0.000 4.459 4.420 0.065 0.000 0.216 102 P CA 0.000 63.130 63.100 0.050 0.000 0.800 102 P CB 0.000 31.736 31.700 0.060 0.000 0.726