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 2jva_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVISNNVHL PDAEIELTAI RAQGAGGQNV NKVSSAMHLR FDINASSLPP DATA SEQUENCE FYKERLLALN DSRITSDGVI VLKAQQYRTQ EQNRADALLR LSELIVNAAK DATA SEQUENCE LEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.492 4.480 0.019 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 L N 6.221 127.450 121.223 0.011 0.000 2.270 2 L HA 0.472 4.797 4.340 -0.024 0.000 0.286 2 L C -1.792 175.083 176.870 0.009 0.000 1.059 2 L CA -1.265 53.564 54.840 -0.018 0.000 0.839 2 L CB 0.744 42.756 42.059 -0.078 0.000 1.221 2 L HN 0.975 9.113 8.230 0.029 0.109 0.431 3 V N 8.951 128.886 119.914 0.035 0.000 2.439 3 V HA -0.175 4.048 4.120 0.173 0.000 0.271 3 V C -0.438 175.647 176.094 -0.016 0.000 1.040 3 V CA 1.574 63.923 62.300 0.083 0.000 1.002 3 V CB -0.111 31.783 31.823 0.118 0.000 1.000 3 V HN 0.373 8.575 8.190 0.019 0.000 0.477 4 I N 8.490 129.013 120.570 -0.078 0.000 2.899 4 I HA 0.091 4.196 4.170 -0.108 0.000 0.257 4 I C 0.304 176.358 176.117 -0.105 0.000 1.115 4 I CA 0.517 61.733 61.300 -0.139 0.000 1.451 4 I CB 0.531 38.357 38.000 -0.290 0.000 1.251 4 I HN 0.247 8.406 8.210 -0.085 0.000 0.456 5 S N -0.892 114.724 115.700 -0.141 0.000 2.751 5 S HA 0.215 4.666 4.470 -0.033 0.000 0.310 5 S C -0.692 173.820 174.600 -0.146 0.000 1.128 5 S CA -1.255 56.891 58.200 -0.090 0.000 0.931 5 S CB 2.214 65.389 63.200 -0.043 0.000 1.177 5 S HN -0.299 7.888 8.310 -0.206 0.000 0.530 6 N N 0.198 118.843 118.700 -0.092 0.000 2.216 6 N HA -0.234 4.505 4.740 -0.001 0.000 0.183 6 N C 0.276 175.677 175.510 -0.181 0.000 1.017 6 N CA 2.392 55.403 53.050 -0.065 0.000 0.861 6 N CB 0.373 38.856 38.487 -0.006 0.000 0.986 6 N HN 0.278 8.628 8.380 -0.051 0.000 0.428 7 N N -4.218 114.363 118.700 -0.197 0.000 2.236 7 N HA -0.049 4.605 4.740 -0.143 0.000 0.196 7 N C -1.436 173.888 175.510 -0.310 0.000 1.114 7 N CA -0.382 52.553 53.050 -0.191 0.000 0.859 7 N CB 0.931 39.380 38.487 -0.063 0.000 0.982 7 N HN -0.213 8.087 8.380 -0.133 0.000 0.493 8 V N -0.429 119.209 119.914 -0.460 0.000 2.407 8 V HA 0.137 4.117 4.120 -0.232 0.000 0.291 8 V C -2.142 173.662 176.094 -0.484 0.000 1.018 8 V CA -0.620 61.469 62.300 -0.352 0.000 0.842 8 V CB 1.336 33.042 31.823 -0.195 0.000 0.996 8 V HN -0.492 7.215 8.190 -0.473 0.199 0.426 9 H N 6.596 125.655 119.070 -0.020 0.000 2.637 9 H HA 0.297 4.831 4.556 -0.036 0.000 0.363 9 H C -1.094 174.234 175.328 -0.001 0.000 1.131 9 H CA -1.644 54.393 56.048 -0.019 0.000 1.183 9 H CB 3.397 33.155 29.762 -0.006 0.000 1.637 9 H HN 0.273 8.501 8.280 -0.088 0.000 0.531 10 L N 3.969 125.265 121.223 0.121 0.000 2.264 10 L HA 0.570 4.994 4.340 0.139 0.000 0.287 10 L C -1.860 175.077 176.870 0.111 0.000 1.039 10 L CA -2.964 51.948 54.840 0.120 0.000 0.829 10 L CB 0.592 42.706 42.059 0.093 0.000 1.211 10 L HN 0.638 8.816 8.230 0.105 0.115 0.427 11 P HA -0.054 4.396 4.420 0.051 0.000 0.266 11 P C -0.140 177.208 177.300 0.080 0.000 1.195 11 P CA 0.006 63.149 63.100 0.072 0.000 0.768 11 P CB 0.643 32.378 31.700 0.059 0.000 0.838 12 D N 3.774 124.206 120.400 0.053 0.000 2.149 12 D HA -0.361 4.318 4.640 0.064 0.000 0.198 12 D C 2.100 178.436 176.300 0.060 0.000 0.990 12 D CA 4.068 58.100 54.000 0.054 0.000 0.839 12 D CB -0.346 40.471 40.800 0.030 0.000 0.948 12 D HN 0.426 8.818 8.370 0.036 0.000 0.460 13 A N -1.671 121.176 122.820 0.045 0.000 2.019 13 A HA -0.186 4.153 4.320 0.031 0.000 0.219 13 A C 0.832 178.437 177.584 0.035 0.000 1.164 13 A CA 2.179 54.236 52.037 0.034 0.000 0.644 13 A CB -0.540 18.473 19.000 0.022 0.000 0.805 13 A HN -0.074 8.082 8.150 0.039 0.018 0.449 14 E N -4.170 116.063 120.200 0.054 0.000 2.479 14 E HA 0.009 4.342 4.350 -0.028 0.000 0.193 14 E C -0.825 175.820 176.600 0.074 0.000 1.049 14 E CA -0.445 55.968 56.400 0.021 0.000 0.870 14 E CB 0.463 30.175 29.700 0.020 0.000 0.944 14 E HN -0.568 7.677 8.360 0.074 0.160 0.492 15 I N -1.167 119.499 120.570 0.160 0.000 2.382 15 I HA 0.103 4.518 4.170 0.408 0.000 0.285 15 I C -1.673 174.523 176.117 0.132 0.000 1.007 15 I CA -1.138 60.314 61.300 0.253 0.000 1.142 15 I CB 1.464 39.606 38.000 0.238 0.000 1.289 15 I HN -0.394 7.679 8.210 0.117 0.207 0.453 16 E N 8.878 129.148 120.200 0.117 0.000 1.963 16 E HA 0.197 4.588 4.350 0.069 0.000 0.274 16 E C -1.943 174.708 176.600 0.086 0.000 1.061 16 E CA -1.349 55.101 56.400 0.083 0.000 0.847 16 E CB 0.862 30.604 29.700 0.069 0.000 1.083 16 E HN 0.308 8.755 8.360 0.144 0.000 0.402 17 L N 8.388 129.655 121.223 0.074 0.000 2.257 17 L HA 0.388 4.873 4.340 0.062 -0.108 0.290 17 L C 0.209 177.130 176.870 0.084 0.000 1.044 17 L CA -0.215 54.665 54.840 0.067 0.000 0.810 17 L CB 0.365 42.451 42.059 0.046 0.000 1.193 17 L HN 0.030 8.299 8.230 0.066 0.000 0.425 18 T N 4.146 118.776 114.554 0.128 0.000 2.942 18 T HA 0.344 4.747 4.350 0.089 0.000 0.289 18 T C -1.945 172.827 174.700 0.120 0.000 1.044 18 T CA -2.295 59.886 62.100 0.135 0.000 1.023 18 T CB 2.731 71.721 68.868 0.204 0.000 1.123 18 T HN 0.944 9.166 8.240 0.139 0.101 0.512 19 A N 1.141 124.004 122.820 0.073 0.000 2.343 19 A HA 0.308 4.674 4.320 0.077 0.000 0.308 19 A C -1.120 176.482 177.584 0.030 0.000 1.092 19 A CA -1.232 50.839 52.037 0.057 0.000 0.751 19 A CB 2.307 21.330 19.000 0.038 0.000 1.203 19 A HN 0.343 8.524 8.150 0.052 0.000 0.452 20 I N 4.284 124.873 120.570 0.032 0.000 2.312 20 I HA -0.050 4.106 4.170 -0.023 0.000 0.291 20 I C -1.072 175.049 176.117 0.007 0.000 1.031 20 I CA -0.262 61.039 61.300 0.003 0.000 1.293 20 I CB 0.466 38.469 38.000 0.006 0.000 1.403 20 I HN 0.516 8.758 8.210 0.053 0.000 0.484 21 R N 6.222 126.721 120.500 -0.003 0.000 2.549 21 R HA 0.179 4.523 4.340 0.007 0.000 0.267 21 R C -0.255 176.043 176.300 -0.002 0.000 1.045 21 R CA -1.807 54.294 56.100 0.001 0.000 1.115 21 R CB 1.079 31.378 30.300 -0.001 0.000 1.121 21 R HN 0.189 8.451 8.270 -0.012 0.000 0.543 22 A N 1.903 124.724 122.820 0.001 0.000 2.544 22 A HA 0.045 4.365 4.320 -0.000 0.000 0.301 22 A C -0.460 177.122 177.584 -0.003 0.000 1.368 22 A CA -0.135 51.902 52.037 0.000 0.000 1.045 22 A CB -0.759 18.243 19.000 0.003 0.000 1.129 22 A HN 0.416 8.568 8.150 0.003 0.000 0.540 23 Q N 4.775 124.571 119.800 -0.007 0.000 2.315 23 Q HA -0.341 3.994 4.340 -0.008 0.000 0.289 23 Q C 0.967 176.964 176.000 -0.005 0.000 1.044 23 Q CA 0.942 56.740 55.803 -0.008 0.000 0.920 23 Q CB -0.013 28.718 28.738 -0.012 0.000 1.214 23 Q HN -0.016 8.249 8.270 -0.008 0.000 0.392 24 G N 0.980 109.777 108.800 -0.005 0.000 2.176 24 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.232 24 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.232 24 G C -1.840 173.059 174.900 -0.002 0.000 0.986 24 G CA -0.530 44.568 45.100 -0.003 0.000 0.643 24 G HN 0.398 8.684 8.290 -0.006 0.000 0.522 25 A N -0.893 121.926 122.820 -0.002 0.000 2.564 25 A HA 0.448 4.767 4.320 -0.000 0.000 0.288 25 A C -1.706 175.878 177.584 -0.000 0.000 1.164 25 A CA -0.983 51.054 52.037 -0.001 0.000 0.712 25 A CB 1.989 20.989 19.000 0.001 0.000 1.303 25 A HN -0.672 7.405 8.150 -0.003 0.072 0.418 26 G N -2.072 106.729 108.800 0.001 0.000 2.253 26 G HA2 -0.190 3.771 3.960 0.002 0.000 0.209 26 G HA3 -0.190 3.770 3.960 0.001 0.000 0.209 26 G C -0.344 174.557 174.900 0.001 0.000 0.997 26 G CA 0.177 45.278 45.100 0.001 0.000 0.640 26 G HN -0.098 8.193 8.290 0.001 0.000 0.496 27 G N 0.183 108.984 108.800 0.000 0.000 4.487 27 G HA2 0.154 4.114 3.960 0.001 0.000 0.339 27 G HA3 0.154 4.114 3.960 -0.000 0.000 0.339 27 G C -1.250 173.650 174.900 0.000 0.000 1.482 27 G CA -0.248 44.852 45.100 0.000 0.000 1.069 27 G HN -0.004 8.218 8.290 0.000 0.068 0.515 28 Q N 1.713 121.513 119.800 0.001 0.000 3.209 28 Q HA -0.508 3.833 4.340 0.001 0.000 0.030 28 Q C -1.901 174.099 176.000 0.001 0.000 1.696 28 Q CA 0.001 55.805 55.803 0.001 0.000 0.251 28 Q CB 0.591 29.329 28.738 0.001 0.000 0.583 28 Q HN 0.189 8.459 8.270 0.001 0.000 0.322 29 N N 0.227 118.927 118.700 0.001 0.000 4.133 29 N HA -0.302 4.439 4.740 0.001 0.000 0.316 29 N C -1.471 174.040 175.510 0.001 0.000 2.208 29 N CA 0.642 53.693 53.050 0.001 0.000 2.916 29 N CB -0.005 38.482 38.487 0.001 0.000 0.314 29 N HN 0.143 8.524 8.380 0.001 0.000 0.696 30 V N -0.999 118.916 119.914 0.002 0.000 5.169 30 V HA -0.465 3.657 4.120 0.002 0.000 0.354 30 V C -1.385 174.710 176.094 0.003 0.000 0.683 30 V CA 1.147 63.448 62.300 0.002 0.000 1.377 30 V CB -1.172 30.652 31.823 0.002 0.000 1.647 30 V HN 0.305 8.496 8.190 0.002 0.000 0.461 31 N N 5.702 124.404 118.700 0.003 0.000 2.936 31 N HA 0.114 4.856 4.740 0.004 0.000 0.243 31 N C -1.202 174.312 175.510 0.005 0.000 1.149 31 N CA -0.293 52.759 53.050 0.004 0.000 0.914 31 N CB -0.081 38.408 38.487 0.004 0.000 1.179 31 N HN 0.164 8.546 8.380 0.003 0.000 0.502 32 K N 1.838 122.242 120.400 0.006 0.000 2.589 32 K HA 0.152 4.477 4.320 0.008 0.000 0.253 32 K C -1.678 174.927 176.600 0.009 0.000 0.974 32 K CA -0.187 56.105 56.287 0.008 0.000 0.835 32 K CB 2.339 34.844 32.500 0.008 0.000 1.272 32 K HN 0.101 8.354 8.250 0.005 0.000 0.444 33 V N 3.161 123.081 119.914 0.011 0.000 2.607 33 V HA 0.112 4.238 4.120 0.010 0.000 0.289 33 V C -0.873 175.230 176.094 0.016 0.000 1.053 33 V CA -0.848 61.459 62.300 0.012 0.000 0.996 33 V CB 1.177 33.007 31.823 0.013 0.000 0.995 33 V HN 0.208 8.405 8.190 0.011 0.000 0.476 34 S N 4.865 120.575 115.700 0.016 0.000 2.580 34 S HA 0.123 4.605 4.470 0.020 0.000 0.274 34 S C 0.197 174.814 174.600 0.028 0.000 1.329 34 S CA 0.278 58.490 58.200 0.020 0.000 1.036 34 S CB 0.894 64.105 63.200 0.018 0.000 0.919 34 S HN 0.138 8.456 8.310 0.013 0.000 0.515 35 S N 2.221 117.942 115.700 0.035 0.000 2.701 35 S HA -0.066 4.431 4.470 0.045 0.000 0.220 35 S C -0.786 173.847 174.600 0.054 0.000 0.954 35 S CA 0.631 58.860 58.200 0.047 0.000 0.936 35 S CB 0.066 63.300 63.200 0.057 0.000 0.777 35 S HN 0.264 8.594 8.310 0.032 0.000 0.518 36 A N 1.482 124.330 122.820 0.048 0.000 2.395 36 A HA 0.086 4.607 4.320 0.064 -0.163 0.286 36 A C -1.629 175.997 177.584 0.069 0.000 1.193 36 A CA -0.467 51.605 52.037 0.058 0.000 0.852 36 A CB 0.241 19.270 19.000 0.049 0.000 1.118 36 A HN -0.114 7.946 8.150 0.039 0.113 0.524 37 M N 4.509 124.157 119.600 0.080 0.000 2.471 37 M HA 0.106 4.640 4.480 0.090 0.000 0.309 37 M C -1.726 174.663 176.300 0.147 0.000 1.186 37 M CA -1.332 54.023 55.300 0.093 0.000 1.008 37 M CB 3.835 36.473 32.600 0.064 0.000 1.551 37 M HN 0.757 8.989 8.290 0.077 0.104 0.477 38 H N 2.508 121.593 119.070 0.025 0.000 2.759 38 H HA 0.403 5.118 4.556 0.028 -0.143 0.354 38 H C -2.640 172.707 175.328 0.032 0.000 1.074 38 H CA -1.086 54.978 56.048 0.028 0.000 1.226 38 H CB 4.327 34.103 29.762 0.024 0.000 1.648 38 H HN 0.813 9.115 8.280 0.162 0.075 0.529 39 L N 6.189 127.187 121.223 -0.375 0.000 2.356 39 L HA 0.503 4.791 4.340 -0.088 0.000 0.277 39 L C -2.435 174.253 176.870 -0.304 0.000 0.996 39 L CA -0.856 53.853 54.840 -0.218 0.000 0.822 39 L CB 3.852 45.845 42.059 -0.110 0.000 1.256 39 L HN 0.802 8.590 8.230 -0.556 0.108 0.413 40 R N 7.298 127.744 120.500 -0.090 0.000 2.507 40 R HA 0.853 5.480 4.340 -0.043 -0.313 0.298 40 R C -2.539 173.826 176.300 0.109 0.000 1.087 40 R CA -1.241 54.852 56.100 -0.011 0.000 0.917 40 R CB 2.990 33.315 30.300 0.041 0.000 1.173 40 R HN 0.755 9.019 8.270 -0.009 0.000 0.472 41 F N 8.236 128.163 119.950 -0.038 0.000 2.403 41 F HA 0.384 4.903 4.527 -0.014 0.000 0.355 41 F C -2.256 173.538 175.800 -0.010 0.000 1.119 41 F CA -2.086 55.901 58.000 -0.020 0.000 1.007 41 F CB 3.456 42.442 39.000 -0.023 0.000 1.194 41 F HN 1.012 9.297 8.300 0.176 0.121 0.443 42 D N 10.142 130.211 120.400 -0.551 0.000 2.416 42 D HA 0.158 4.648 4.640 -0.250 0.000 0.240 42 D C 0.825 176.715 176.300 -0.683 0.000 1.250 42 D CA 1.405 55.135 54.000 -0.451 0.000 0.967 42 D CB -0.421 40.205 40.800 -0.290 0.000 1.059 42 D HN 0.476 8.556 8.370 -0.484 0.000 0.512 43 I N 5.130 125.453 120.570 -0.411 0.000 2.361 43 I HA -0.420 3.601 4.170 -0.249 0.000 0.251 43 I C 0.951 176.988 176.117 -0.133 0.000 1.133 43 I CA 2.829 64.013 61.300 -0.193 0.000 1.413 43 I CB -0.402 37.628 38.000 0.050 0.000 1.073 43 I HN 0.126 8.204 8.210 -0.220 0.000 0.424 44 N N -0.613 118.013 118.700 -0.123 0.000 2.043 44 N HA -0.321 4.393 4.740 -0.044 0.000 0.193 44 N C 1.193 176.651 175.510 -0.087 0.000 1.037 44 N CA 3.306 56.309 53.050 -0.077 0.000 0.851 44 N CB 0.500 38.948 38.487 -0.066 0.000 1.027 44 N HN -0.170 8.113 8.380 -0.132 0.017 0.422 45 A N -3.408 119.331 122.820 -0.135 0.000 2.081 45 A HA 0.053 4.331 4.320 -0.070 0.000 0.214 45 A C 0.375 177.891 177.584 -0.114 0.000 1.158 45 A CA 0.376 52.347 52.037 -0.110 0.000 0.724 45 A CB -0.027 18.906 19.000 -0.111 0.000 0.826 45 A HN -0.012 8.027 8.150 -0.185 0.000 0.463 46 S N -2.165 113.421 115.700 -0.190 0.000 2.580 46 S HA -0.113 4.602 4.470 -0.104 -0.308 0.266 46 S C 0.966 175.556 174.600 -0.018 0.000 1.354 46 S CA 0.157 58.277 58.200 -0.133 0.000 1.008 46 S CB 1.551 64.607 63.200 -0.240 0.000 0.898 46 S HN -0.455 7.687 8.310 -0.280 0.000 0.555 47 S N -0.719 115.001 115.700 0.034 0.000 2.754 47 S HA -0.050 4.442 4.470 0.036 0.000 0.223 47 S C 0.152 174.795 174.600 0.070 0.000 0.951 47 S CA 0.257 58.486 58.200 0.049 0.000 0.954 47 S CB -0.214 63.018 63.200 0.053 0.000 0.780 47 S HN -0.051 8.513 8.310 0.051 -0.224 0.509 48 L N 3.387 124.665 121.223 0.092 0.000 2.540 48 L HA -0.035 4.352 4.340 0.077 0.000 0.276 48 L C -2.065 174.899 176.870 0.155 0.000 1.212 48 L CA -1.119 53.793 54.840 0.120 0.000 0.893 48 L CB -0.043 42.115 42.059 0.165 0.000 1.138 48 L HN -0.478 7.695 8.230 0.089 0.111 0.491 49 P HA 0.189 4.707 4.420 0.163 0.000 0.268 49 P C -1.235 176.213 177.300 0.247 0.000 1.208 49 P CA -1.155 62.091 63.100 0.243 0.000 0.777 49 P CB -0.138 31.762 31.700 0.333 0.000 0.875 50 P HA -0.275 4.206 4.420 0.101 0.000 0.217 50 P C 1.400 178.785 177.300 0.141 0.000 1.151 50 P CA 2.797 65.975 63.100 0.131 0.000 0.849 50 P CB 0.015 31.777 31.700 0.103 0.000 0.787 51 F N -2.114 117.845 119.950 0.015 0.000 2.046 51 F HA -0.348 4.140 4.527 -0.066 0.000 0.297 51 F C 0.966 176.717 175.800 -0.082 0.000 1.123 51 F CA 4.054 62.005 58.000 -0.081 0.000 1.199 51 F CB -0.238 38.641 39.000 -0.202 0.000 0.972 51 F HN -0.137 8.324 8.300 0.302 0.021 0.474 52 Y N -2.254 118.087 120.300 0.068 0.000 2.224 52 Y HA -0.528 3.917 4.550 -0.173 0.000 0.289 52 Y C 2.298 178.165 175.900 -0.055 0.000 1.146 52 Y CA 4.003 62.085 58.100 -0.030 0.000 1.182 52 Y CB -0.587 37.937 38.460 0.105 0.000 0.983 52 Y HN -0.658 7.856 8.280 0.391 0.000 0.524 53 K N -1.209 119.280 120.400 0.148 0.000 2.026 53 K HA -0.498 3.887 4.320 0.108 0.000 0.208 53 K C 2.229 178.833 176.600 0.007 0.000 1.048 53 K CA 4.192 60.529 56.287 0.083 0.000 0.929 53 K CB -0.482 32.065 32.500 0.077 0.000 0.713 53 K HN -0.208 8.162 8.250 0.200 0.000 0.439 54 E N -0.971 119.199 120.200 -0.049 0.000 2.106 54 E HA -0.331 3.992 4.350 -0.044 0.000 0.192 54 E C 2.792 179.313 176.600 -0.132 0.000 0.984 54 E CA 3.107 59.456 56.400 -0.085 0.000 0.806 54 E CB -0.223 29.418 29.700 -0.098 0.000 0.750 54 E HN -0.000 8.333 8.360 -0.044 0.000 0.458 55 R N -1.910 118.445 120.500 -0.242 0.000 2.081 55 R HA -0.268 3.938 4.340 -0.224 0.000 0.235 55 R C 1.927 178.179 176.300 -0.081 0.000 1.131 55 R CA 2.102 58.062 56.100 -0.233 0.000 0.960 55 R CB -0.497 29.570 30.300 -0.388 0.000 0.856 55 R HN -0.295 7.778 8.270 -0.329 0.000 0.436 56 L N -2.856 118.350 121.223 -0.028 0.000 2.044 56 L HA -0.255 4.101 4.340 0.026 0.000 0.205 56 L C 2.621 179.496 176.870 0.008 0.000 1.075 56 L CA 2.203 57.055 54.840 0.020 0.000 0.747 56 L CB -0.055 42.044 42.059 0.067 0.000 0.903 56 L HN -0.443 7.770 8.230 -0.029 0.000 0.435 57 L N -1.325 119.898 121.223 0.001 0.000 2.046 57 L HA -0.263 4.080 4.340 0.005 0.000 0.208 57 L C 1.129 177.993 176.870 -0.010 0.000 1.077 57 L CA 2.563 57.402 54.840 -0.002 0.000 0.747 57 L CB 0.313 42.370 42.059 -0.003 0.000 0.896 57 L HN -0.042 8.187 8.230 -0.001 0.000 0.432 58 A N -3.482 119.326 122.820 -0.020 0.000 2.476 58 A HA 0.108 4.421 4.320 -0.012 0.000 0.263 58 A C -0.354 177.229 177.584 -0.002 0.000 1.342 58 A CA -0.854 51.173 52.037 -0.016 0.000 0.926 58 A CB -0.458 18.525 19.000 -0.029 0.000 1.019 58 A HN -0.463 7.656 8.150 -0.031 0.012 0.515 59 L N -2.220 119.004 121.223 0.002 0.000 2.456 59 L HA 0.009 4.376 4.340 0.046 0.000 0.257 59 L C 0.066 176.943 176.870 0.012 0.000 1.162 59 L CA -0.088 54.762 54.840 0.017 0.000 0.808 59 L CB 0.883 42.942 42.059 0.000 0.000 1.136 59 L HN -0.775 7.344 8.230 -0.005 0.108 0.466 60 N N -0.363 118.360 118.700 0.037 0.000 2.276 60 N HA -0.027 4.736 4.740 0.039 0.000 0.212 60 N C -1.080 174.394 175.510 -0.060 0.000 1.127 60 N CA 0.107 53.185 53.050 0.047 0.000 0.834 60 N CB 0.953 39.544 38.487 0.172 0.000 1.014 60 N HN 0.456 8.885 8.380 0.082 0.000 0.491 61 D N -1.459 118.834 120.400 -0.179 0.000 2.175 61 D HA 0.121 4.566 4.640 -0.325 0.000 0.248 61 D C 0.276 176.497 176.300 -0.131 0.000 1.047 61 D CA -0.078 53.747 54.000 -0.292 0.000 0.883 61 D CB 1.979 42.500 40.800 -0.466 0.000 1.180 61 D HN -0.347 7.840 8.370 -0.129 0.105 0.438 62 S N 3.204 118.843 115.700 -0.101 0.000 2.593 62 S HA 0.023 4.469 4.470 -0.040 0.000 0.217 62 S C 0.446 175.022 174.600 -0.038 0.000 0.966 62 S CA 0.773 58.942 58.200 -0.051 0.000 0.914 62 S CB -0.048 63.131 63.200 -0.034 0.000 0.776 62 S HN 0.407 8.645 8.310 -0.120 0.000 0.523 63 R N -0.558 119.911 120.500 -0.051 0.000 2.334 63 R HA 0.095 4.426 4.340 -0.015 0.000 0.220 63 R C -1.510 174.780 176.300 -0.017 0.000 0.917 63 R CA -0.317 55.766 56.100 -0.027 0.000 1.073 63 R CB 0.531 30.815 30.300 -0.026 0.000 1.056 63 R HN -0.197 8.332 8.270 -0.085 -0.309 0.506 64 I N -0.630 119.924 120.570 -0.026 0.000 2.353 64 I HA 0.095 4.268 4.170 0.006 0.000 0.293 64 I C -0.224 175.890 176.117 -0.004 0.000 0.992 64 I CA -2.093 59.201 61.300 -0.009 0.000 1.268 64 I CB -0.315 37.674 38.000 -0.017 0.000 1.387 64 I HN -0.910 7.189 8.210 -0.042 0.085 0.478 65 T N 3.447 118.003 114.554 0.005 0.000 2.943 65 T HA 0.323 4.674 4.350 0.001 0.000 0.284 65 T C 1.223 175.924 174.700 0.002 0.000 1.015 65 T CA -1.910 60.192 62.100 0.004 0.000 1.042 65 T CB 2.524 71.396 68.868 0.007 0.000 1.055 65 T HN -0.161 8.086 8.240 0.012 0.000 0.500 66 S N 1.304 117.004 115.700 0.000 0.000 2.423 66 S HA -0.220 4.249 4.470 -0.002 0.000 0.231 66 S C 0.255 174.853 174.600 -0.002 0.000 1.014 66 S CA 2.516 60.715 58.200 -0.001 0.000 0.965 66 S CB -0.216 62.983 63.200 -0.002 0.000 0.785 66 S HN 0.423 8.734 8.310 0.001 0.000 0.495 67 D N -1.350 119.048 120.400 -0.003 0.000 2.355 67 D HA 0.016 4.651 4.640 -0.007 0.000 0.218 67 D C -0.302 175.992 176.300 -0.011 0.000 1.004 67 D CA 0.281 54.277 54.000 -0.007 0.000 0.880 67 D CB 0.177 40.971 40.800 -0.009 0.000 0.911 67 D HN -0.163 8.174 8.370 -0.001 0.033 0.528 68 G N -0.641 108.157 108.800 -0.004 0.000 2.452 68 G HA2 -0.414 3.554 3.960 0.014 0.000 0.275 68 G HA3 -0.414 3.543 3.960 -0.005 0.000 0.275 68 G C -1.922 172.971 174.900 -0.011 0.000 1.131 68 G CA 0.362 45.462 45.100 -0.000 0.000 1.031 68 G HN -0.276 7.820 8.290 -0.000 0.194 0.511 69 V N 0.576 120.492 119.914 0.003 0.000 2.577 69 V HA 0.652 4.936 4.120 -0.023 -0.178 0.303 69 V C -0.721 175.398 176.094 0.042 0.000 1.042 69 V CA -1.463 60.838 62.300 0.003 0.000 0.872 69 V CB 2.886 34.703 31.823 -0.010 0.000 0.998 69 V HN 0.267 8.462 8.190 0.009 0.000 0.423 70 I N 8.923 129.550 120.570 0.094 0.000 2.322 70 I HA 0.175 4.380 4.170 0.058 0.000 0.292 70 I C -0.994 175.142 176.117 0.032 0.000 1.060 70 I CA -1.571 59.783 61.300 0.090 0.000 1.309 70 I CB -0.730 37.367 38.000 0.162 0.000 1.415 70 I HN 1.038 9.215 8.210 0.130 0.111 0.492 71 V N 8.798 128.707 119.914 -0.007 0.000 2.407 71 V HA 0.784 5.048 4.120 -0.147 -0.233 0.291 71 V C -1.404 174.640 176.094 -0.084 0.000 1.018 71 V CA -1.633 60.626 62.300 -0.068 0.000 0.842 71 V CB 0.550 32.376 31.823 0.004 0.000 0.996 71 V HN -0.212 7.981 8.190 0.005 0.000 0.426 72 L N 6.097 127.209 121.223 -0.184 0.000 2.403 72 L HA 0.480 4.799 4.340 -0.035 0.000 0.253 72 L C -2.096 174.704 176.870 -0.117 0.000 1.045 72 L CA -0.978 53.802 54.840 -0.100 0.000 0.845 72 L CB 4.843 46.868 42.059 -0.056 0.000 1.447 72 L HN 0.718 8.745 8.230 -0.338 0.000 0.411 73 K N -2.554 117.854 120.400 0.014 0.000 2.637 73 K HA 0.540 5.068 4.320 0.098 -0.150 0.248 73 K C -1.501 175.138 176.600 0.064 0.000 0.971 73 K CA -1.332 55.010 56.287 0.091 0.000 0.858 73 K CB 1.153 33.755 32.500 0.171 0.000 1.170 73 K HN 0.207 8.468 8.250 0.019 0.000 0.443 74 A N 5.835 128.691 122.820 0.061 0.000 2.391 74 A HA 0.257 4.611 4.320 0.058 0.000 0.316 74 A C -1.039 176.589 177.584 0.073 0.000 1.381 74 A CA -0.624 51.451 52.037 0.063 0.000 0.998 74 A CB 0.477 19.512 19.000 0.058 0.000 1.147 74 A HN 0.484 8.581 8.150 0.063 0.090 0.545 75 Q N 4.287 124.126 119.800 0.065 0.000 2.157 75 Q HA 0.237 4.616 4.340 0.065 0.000 0.229 75 Q C 0.175 176.206 176.000 0.052 0.000 0.827 75 Q CA -0.532 55.306 55.803 0.059 0.000 1.055 75 Q CB 0.050 28.816 28.738 0.046 0.000 1.157 75 Q HN 0.657 8.962 8.270 0.058 0.000 0.482 76 Q N -0.037 119.803 119.800 0.068 0.000 2.084 76 Q HA -0.111 4.231 4.340 0.003 0.000 0.194 76 Q C 0.225 176.236 176.000 0.018 0.000 0.969 76 Q CA 1.380 57.204 55.803 0.034 0.000 0.829 76 Q CB 0.614 29.379 28.738 0.045 0.000 0.904 76 Q HN -0.324 8.107 8.270 0.091 -0.107 0.464 77 Y N -1.324 118.983 120.300 0.012 0.000 2.299 77 Y HA -0.096 4.460 4.550 0.009 0.000 0.335 77 Y C 0.332 176.238 175.900 0.010 0.000 1.287 77 Y CA 0.698 58.804 58.100 0.010 0.000 1.424 77 Y CB 0.887 39.352 38.460 0.009 0.000 1.326 77 Y HN -0.529 8.235 8.280 0.268 -0.323 0.567 78 R N -1.129 119.512 120.500 0.236 0.000 2.115 78 R HA -0.200 4.186 4.340 0.078 0.000 0.230 78 R C -0.477 175.894 176.300 0.118 0.000 1.111 78 R CA 2.262 58.441 56.100 0.131 0.000 0.976 78 R CB -0.025 30.343 30.300 0.113 0.000 0.870 78 R HN 0.263 8.744 8.270 0.351 0.000 0.445 79 T N -6.950 107.688 114.554 0.141 0.000 2.856 79 T HA 0.347 4.733 4.350 0.060 0.000 0.283 79 T C 0.275 175.010 174.700 0.058 0.000 1.008 79 T CA -2.266 59.877 62.100 0.073 0.000 0.997 79 T CB 2.752 71.644 68.868 0.040 0.000 0.992 79 T HN -0.524 7.827 8.240 0.220 0.021 0.454 80 Q N 3.953 123.777 119.800 0.040 0.000 2.226 80 Q HA -0.406 3.963 4.340 0.047 0.000 0.204 80 Q C 2.125 178.129 176.000 0.007 0.000 0.975 80 Q CA 3.676 59.499 55.803 0.033 0.000 0.866 80 Q CB -0.131 28.626 28.738 0.032 0.000 0.915 80 Q HN 0.688 8.980 8.270 0.037 0.000 0.440 81 E N -0.430 119.764 120.200 -0.010 0.000 2.058 81 E HA -0.418 3.916 4.350 -0.027 0.000 0.194 81 E C 1.854 178.405 176.600 -0.083 0.000 0.997 81 E CA 3.432 59.810 56.400 -0.037 0.000 0.801 81 E CB -0.373 29.304 29.700 -0.038 0.000 0.746 81 E HN 0.440 8.774 8.360 -0.000 0.026 0.450 82 Q N -1.994 117.724 119.800 -0.136 0.000 2.119 82 Q HA -0.253 3.899 4.340 -0.312 0.000 0.201 82 Q C 2.773 178.652 176.000 -0.202 0.000 0.972 82 Q CA 2.481 58.096 55.803 -0.314 0.000 0.847 82 Q CB -0.421 27.902 28.738 -0.693 0.000 0.903 82 Q HN -0.619 7.594 8.270 -0.094 0.000 0.433 83 N N 0.193 118.865 118.700 -0.045 0.000 2.244 83 N HA -0.262 4.515 4.740 0.061 0.000 0.183 83 N C 2.063 177.574 175.510 0.001 0.000 1.016 83 N CA 3.300 56.367 53.050 0.029 0.000 0.866 83 N CB -0.081 38.450 38.487 0.074 0.000 0.980 83 N HN -0.279 8.024 8.380 -0.015 0.068 0.430 84 R N 1.154 121.643 120.500 -0.017 0.000 2.073 84 R HA -0.444 3.894 4.340 -0.004 0.000 0.234 84 R C 1.778 178.057 176.300 -0.034 0.000 1.134 84 R CA 3.884 59.974 56.100 -0.017 0.000 0.952 84 R CB -0.001 30.288 30.300 -0.017 0.000 0.850 84 R HN 0.367 8.408 8.270 -0.023 0.216 0.433 85 A N -2.167 120.617 122.820 -0.059 0.000 1.902 85 A HA -0.299 3.989 4.320 -0.053 0.000 0.217 85 A C 1.774 179.327 177.584 -0.052 0.000 1.181 85 A CA 3.058 55.055 52.037 -0.066 0.000 0.623 85 A CB -0.944 17.996 19.000 -0.099 0.000 0.818 85 A HN -0.136 7.969 8.150 -0.076 0.000 0.443 86 D N -1.104 119.267 120.400 -0.048 0.000 2.092 86 D HA -0.382 4.257 4.640 -0.003 0.000 0.193 86 D C 1.884 178.183 176.300 -0.001 0.000 0.994 86 D CA 3.383 57.380 54.000 -0.005 0.000 0.828 86 D CB -0.048 40.779 40.800 0.045 0.000 0.963 86 D HN 0.018 8.239 8.370 -0.070 0.107 0.450 87 A N -0.897 121.921 122.820 -0.005 0.000 1.908 87 A HA -0.270 4.046 4.320 -0.007 0.000 0.218 87 A C 2.433 179.997 177.584 -0.033 0.000 1.181 87 A CA 3.113 55.141 52.037 -0.014 0.000 0.627 87 A CB -0.624 18.367 19.000 -0.016 0.000 0.818 87 A HN 0.125 8.162 8.150 -0.003 0.112 0.445 88 L N -1.930 119.269 121.223 -0.039 0.000 2.056 88 L HA -0.315 3.980 4.340 -0.075 0.000 0.207 88 L C 2.418 179.255 176.870 -0.055 0.000 1.078 88 L CA 2.817 57.623 54.840 -0.056 0.000 0.749 88 L CB -0.384 41.645 42.059 -0.050 0.000 0.901 88 L HN -0.290 7.912 8.230 -0.033 0.008 0.433 89 L N 0.298 121.499 121.223 -0.036 0.000 2.093 89 L HA -0.120 4.201 4.340 -0.032 0.000 0.208 89 L C 2.337 179.197 176.870 -0.016 0.000 1.085 89 L CA 2.565 57.390 54.840 -0.026 0.000 0.755 89 L CB -1.061 40.989 42.059 -0.015 0.000 0.904 89 L HN 0.253 8.463 8.230 -0.032 0.000 0.435 90 R N -1.110 119.384 120.500 -0.009 0.000 2.073 90 R HA -0.387 3.967 4.340 0.023 0.000 0.234 90 R C 2.420 178.716 176.300 -0.008 0.000 1.134 90 R CA 3.845 59.949 56.100 0.006 0.000 0.952 90 R CB -0.135 30.172 30.300 0.011 0.000 0.850 90 R HN 0.507 8.589 8.270 -0.011 0.182 0.433 91 L N -0.889 120.308 121.223 -0.043 0.000 1.994 91 L HA -0.291 4.014 4.340 -0.060 0.000 0.208 91 L C 1.490 178.308 176.870 -0.087 0.000 1.071 91 L CA 3.294 58.084 54.840 -0.083 0.000 0.745 91 L CB -0.291 41.675 42.059 -0.155 0.000 0.892 91 L HN 0.201 8.294 8.230 -0.048 0.107 0.431 92 S N -1.207 114.440 115.700 -0.088 0.000 2.368 92 S HA -0.417 3.990 4.470 -0.105 0.000 0.225 92 S C 2.355 176.940 174.600 -0.026 0.000 1.030 92 S CA 3.882 62.037 58.200 -0.075 0.000 0.999 92 S CB -0.795 62.364 63.200 -0.069 0.000 0.844 92 S HN -0.227 8.031 8.310 -0.085 0.000 0.459 93 E N 3.013 123.209 120.200 -0.008 0.000 2.058 93 E HA -0.266 4.090 4.350 0.010 0.000 0.194 93 E C 2.288 178.915 176.600 0.045 0.000 0.997 93 E CA 2.692 59.102 56.400 0.017 0.000 0.801 93 E CB -0.218 29.498 29.700 0.027 0.000 0.746 93 E HN -0.016 8.227 8.360 -0.015 0.108 0.450 94 L N -0.083 121.171 121.223 0.053 0.000 2.046 94 L HA -0.286 4.143 4.340 0.147 0.000 0.208 94 L C 2.127 179.045 176.870 0.081 0.000 1.077 94 L CA 3.074 57.968 54.840 0.091 0.000 0.747 94 L CB -0.603 41.497 42.059 0.068 0.000 0.896 94 L HN -0.122 8.127 8.230 0.031 0.000 0.432 95 I N -1.192 119.403 120.570 0.042 0.000 2.142 95 I HA -0.613 3.606 4.170 0.082 0.000 0.240 95 I C 2.358 178.541 176.117 0.110 0.000 1.078 95 I CA 4.464 65.802 61.300 0.063 0.000 1.343 95 I CB -0.047 37.952 38.000 -0.001 0.000 1.046 95 I HN -0.029 8.185 8.210 0.007 0.000 0.405 96 V N -0.602 119.361 119.914 0.083 0.000 2.515 96 V HA -0.618 3.591 4.120 0.148 0.000 0.250 96 V C 1.741 177.880 176.094 0.075 0.000 1.058 96 V CA 4.388 66.744 62.300 0.094 0.000 1.064 96 V CB -0.450 31.405 31.823 0.054 0.000 0.675 96 V HN 0.083 8.301 8.190 0.047 0.000 0.461 97 N N 0.315 119.055 118.700 0.067 0.000 2.069 97 N HA -0.366 4.382 4.740 0.014 0.000 0.191 97 N C 1.610 177.175 175.510 0.092 0.000 1.031 97 N CA 3.393 56.482 53.050 0.066 0.000 0.852 97 N CB -0.304 38.253 38.487 0.116 0.000 1.018 97 N HN 0.352 8.579 8.380 0.068 0.193 0.423 98 A N -2.108 120.779 122.820 0.112 0.000 2.070 98 A HA -0.279 4.114 4.320 0.122 0.000 0.220 98 A C 0.900 178.507 177.584 0.039 0.000 1.159 98 A CA 2.854 54.946 52.037 0.092 0.000 0.656 98 A CB -0.467 18.578 19.000 0.075 0.000 0.800 98 A HN 0.009 8.229 8.150 0.117 0.000 0.453 99 A N -2.332 120.523 122.820 0.058 0.000 1.943 99 A HA -0.187 4.130 4.320 -0.004 0.000 0.213 99 A C 1.241 178.865 177.584 0.068 0.000 1.181 99 A CA 2.336 54.410 52.037 0.062 0.000 0.653 99 A CB 0.075 19.164 19.000 0.148 0.000 0.833 99 A HN -0.628 7.405 8.150 0.086 0.169 0.451 100 K N -3.153 117.278 120.400 0.052 0.000 2.305 100 K HA -0.152 4.189 4.320 0.035 0.000 0.199 100 K C 0.512 177.118 176.600 0.010 0.000 1.047 100 K CA 1.212 57.514 56.287 0.026 0.000 0.976 100 K CB 0.343 32.844 32.500 0.001 0.000 0.765 100 K HN -0.189 8.093 8.250 0.053 0.000 0.474 101 L N -0.323 120.911 121.223 0.018 0.000 2.479 101 L HA 0.066 4.409 4.340 0.005 0.000 0.249 101 L C 0.178 177.038 176.870 -0.018 0.000 1.178 101 L CA -0.916 53.931 54.840 0.012 0.000 0.811 101 L CB 1.200 43.292 42.059 0.056 0.000 1.187 101 L HN -0.576 7.645 8.230 0.032 0.027 0.480 102 E N -0.731 119.409 120.200 -0.101 0.000 2.206 102 E HA -0.015 4.308 4.350 -0.047 0.000 0.195 102 E C -0.591 175.936 176.600 -0.121 0.000 0.935 102 E CA 0.877 57.181 56.400 -0.159 0.000 0.875 102 E CB 0.773 30.290 29.700 -0.306 0.000 0.841 102 E HN 0.471 8.756 8.360 -0.126 0.000 0.477 103 H N -2.376 116.693 119.070 -0.003 0.000 2.863 103 H HA 0.331 4.870 4.556 -0.029 0.000 0.274 103 H C -1.369 173.969 175.328 0.017 0.000 1.457 103 H CA -0.546 55.459 56.048 -0.071 0.000 1.151 103 H CB 0.965 30.590 29.762 -0.229 0.000 1.844 103 H HN -0.792 7.261 8.280 -0.377 0.000 0.562 104 H N -2.811 116.421 119.070 0.269 0.000 1.452 104 H HA -0.272 4.567 4.556 0.189 -0.169 0.090 104 H C -0.675 174.803 175.328 0.250 0.000 2.464 104 H CA 0.978 57.154 56.048 0.215 0.000 1.901 104 H CB -0.096 29.779 29.762 0.189 0.000 2.257 104 H HN 0.261 8.580 8.280 0.064 0.000 0.961 105 H N -2.009 117.242 119.070 0.302 0.000 2.707 105 H HA -0.038 4.640 4.556 0.202 0.000 0.180 105 H C -0.553 174.880 175.328 0.175 0.000 0.931 105 H CA 0.954 57.124 56.048 0.203 0.000 0.818 105 H CB 1.846 31.696 29.762 0.146 0.000 0.876 105 H HN 0.174 8.726 8.280 0.454 0.000 0.533 106 H N 3.578 122.712 119.070 0.106 0.000 3.220 106 H HA 0.075 4.563 4.556 -0.114 0.000 0.225 106 H C -1.254 174.083 175.328 0.015 0.000 1.869 106 H CA 0.471 56.510 56.048 -0.015 0.000 1.428 106 H CB -1.949 27.821 29.762 0.013 0.000 1.792 106 H HN 0.106 8.614 8.280 0.380 0.000 0.595 107 H N 4.608 123.531 119.070 -0.246 0.000 3.156 107 H HA -0.020 4.356 4.556 -0.300 0.000 0.319 107 H C -2.784 172.560 175.328 0.026 0.000 1.067 107 H CA 0.060 55.994 56.048 -0.191 0.000 1.417 107 H CB 1.697 31.396 29.762 -0.104 0.000 2.050 107 H HN -0.067 8.053 8.280 -0.161 0.063 0.473 108 H N 0.000 118.729 119.070 -0.569 0.000 2.539 108 H HA 0.000 4.383 4.556 -0.288 0.000 0.296 108 H CA 0.000 55.809 56.048 -0.398 0.000 1.023 108 H CB 0.000 29.624 29.762 -0.230 0.000 1.292 108 H HN 0.000 7.953 8.280 -0.546 0.000 0.496