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 1qkh_1_A DATA FIRST_RESID 8 DATA SEQUENCE GVFVDDHLLE KVLELNAKGE KRLIKTWSRR STIVPEMVGH TIAVYNGKQH DATA SEQUENCE VPVYITENMV GHKLGEFAPT RTY 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.000 8 G HA3 0.000 3.977 3.960 0.029 0.000 0.000 8 G C 0.000 174.934 174.900 0.057 0.000 0.000 8 G CA 0.000 45.119 45.100 0.032 0.000 0.000 9 V N 1.411 121.357 119.914 0.053 0.000 2.953 9 V HA 0.271 4.457 4.120 0.111 0.000 0.304 9 V C -1.218 174.965 176.094 0.149 0.000 1.073 9 V CA -1.028 61.327 62.300 0.092 0.000 1.064 9 V CB 0.541 32.392 31.823 0.047 0.000 1.047 9 V HN -0.266 7.941 8.190 0.028 0.000 0.478 10 F N 3.219 123.180 119.950 0.017 0.000 2.480 10 F HA 0.360 4.898 4.527 0.018 0.000 0.329 10 F C -1.998 173.818 175.800 0.026 0.000 1.091 10 F CA -0.881 57.132 58.000 0.022 0.000 0.972 10 F CB 2.573 41.589 39.000 0.026 0.000 1.150 10 F HN -0.012 8.484 8.300 0.327 0.000 0.467 11 V N 6.917 126.267 119.914 -0.940 0.000 2.347 11 V HA 0.034 4.006 4.120 -0.592 -0.207 0.280 11 V C -0.832 174.483 176.094 -1.298 0.000 1.021 11 V CA -2.120 59.678 62.300 -0.836 0.000 0.847 11 V CB 1.055 32.650 31.823 -0.379 0.000 0.990 11 V HN 0.147 7.944 8.190 -0.654 0.000 0.444 12 D N 6.691 126.486 120.400 -1.008 0.000 2.661 12 D HA -0.297 4.273 4.640 -0.116 0.000 0.244 12 D C 0.468 176.667 176.300 -0.167 0.000 1.196 12 D CA 1.694 55.461 54.000 -0.389 0.000 0.881 12 D CB 1.177 41.962 40.800 -0.025 0.000 1.141 12 D HN 0.060 8.027 8.370 -0.672 0.000 0.530 13 D N 6.820 127.233 120.400 0.021 0.000 2.269 13 D HA -0.285 4.340 4.640 -0.024 0.000 0.208 13 D C 1.097 177.476 176.300 0.132 0.000 0.963 13 D CA 3.181 57.222 54.000 0.068 0.000 0.864 13 D CB 0.391 41.289 40.800 0.162 0.000 0.936 13 D HN 0.547 9.045 8.370 0.212 0.000 0.505 14 H N -0.944 118.171 119.070 0.074 0.000 2.462 14 H HA -0.176 4.504 4.556 0.081 -0.075 0.292 14 H C 1.456 176.794 175.328 0.016 0.000 1.049 14 H CA 3.159 59.257 56.048 0.084 0.000 1.334 14 H CB 0.020 29.887 29.762 0.175 0.000 1.404 14 H HN -0.273 8.179 8.280 0.348 0.037 0.544 15 L N -2.733 118.502 121.223 0.021 0.000 2.131 15 L HA -0.040 4.232 4.340 -0.114 0.000 0.206 15 L C 1.065 177.854 176.870 -0.134 0.000 1.087 15 L CA 2.692 57.474 54.840 -0.098 0.000 0.767 15 L CB -0.736 41.245 42.059 -0.129 0.000 0.917 15 L HN -0.864 7.343 8.230 0.050 0.054 0.441 16 L N -0.019 121.137 121.223 -0.111 0.000 2.017 16 L HA -0.482 3.765 4.340 -0.155 0.000 0.208 16 L C 2.078 178.880 176.870 -0.114 0.000 1.073 16 L CA 4.271 59.038 54.840 -0.121 0.000 0.745 16 L CB -0.645 41.361 42.059 -0.087 0.000 0.894 16 L HN -0.649 7.532 8.230 -0.081 0.000 0.432 17 E N -1.010 119.131 120.200 -0.097 0.000 2.273 17 E HA -0.340 3.963 4.350 -0.078 0.000 0.198 17 E C 1.115 177.643 176.600 -0.119 0.000 1.002 17 E CA 2.972 59.309 56.400 -0.104 0.000 0.828 17 E CB -0.493 29.125 29.700 -0.137 0.000 0.747 17 E HN -0.199 8.115 8.360 -0.077 0.000 0.491 18 K N -3.737 116.581 120.400 -0.138 0.000 2.350 18 K HA -0.003 4.255 4.320 -0.102 0.000 0.196 18 K C 1.483 177.987 176.600 -0.161 0.000 1.084 18 K CA 1.749 57.961 56.287 -0.126 0.000 0.967 18 K CB 1.664 34.093 32.500 -0.117 0.000 0.950 18 K HN -0.600 7.393 8.250 -0.145 0.170 0.512 19 V N 1.849 121.626 119.914 -0.228 0.000 2.453 19 V HA -0.223 3.594 4.120 -0.506 0.000 0.247 19 V C 0.982 176.883 176.094 -0.322 0.000 1.048 19 V CA 2.894 64.949 62.300 -0.409 0.000 1.049 19 V CB 0.179 31.727 31.823 -0.460 0.000 0.672 19 V HN 0.313 8.188 8.190 -0.204 0.192 0.457 20 L N -3.550 117.556 121.223 -0.195 0.000 2.191 20 L HA -0.012 4.480 4.340 -0.116 -0.223 0.212 20 L C 2.093 178.914 176.870 -0.081 0.000 1.103 20 L CA 2.853 57.621 54.840 -0.119 0.000 0.769 20 L CB -0.892 41.115 42.059 -0.086 0.000 0.908 20 L HN 0.075 8.089 8.230 -0.176 0.110 0.438 21 E N -0.495 119.654 120.200 -0.084 0.000 2.152 21 E HA -0.263 4.066 4.350 -0.035 0.000 0.192 21 E C 2.113 178.699 176.600 -0.024 0.000 0.983 21 E CA 2.935 59.306 56.400 -0.048 0.000 0.818 21 E CB -0.010 29.660 29.700 -0.051 0.000 0.758 21 E HN 0.030 8.198 8.360 -0.109 0.127 0.467 22 L N -2.246 118.957 121.223 -0.034 0.000 2.313 22 L HA -0.173 4.205 4.340 0.063 0.000 0.214 22 L C 2.224 179.175 176.870 0.136 0.000 1.119 22 L CA 2.266 57.149 54.840 0.072 0.000 0.809 22 L CB -0.449 41.689 42.059 0.131 0.000 0.933 22 L HN -0.874 7.159 8.230 -0.102 0.136 0.449 23 N N -0.578 118.161 118.700 0.065 0.000 2.463 23 N HA -0.119 4.712 4.740 0.152 0.000 0.181 23 N C 0.553 176.087 175.510 0.041 0.000 1.078 23 N CA 2.435 55.536 53.050 0.086 0.000 0.902 23 N CB 0.129 38.638 38.487 0.036 0.000 0.970 23 N HN -0.035 8.189 8.380 -0.030 0.138 0.451 24 A N -0.380 122.452 122.820 0.021 0.000 1.935 24 A HA -0.070 4.256 4.320 0.010 0.000 0.214 24 A C 0.754 178.348 177.584 0.016 0.000 1.178 24 A CA 2.174 54.218 52.037 0.012 0.000 0.640 24 A CB 0.441 19.441 19.000 -0.000 0.000 0.825 24 A HN -0.413 7.573 8.150 0.013 0.172 0.447 25 K N -2.618 117.795 120.400 0.021 0.000 2.348 25 K HA 0.089 4.417 4.320 0.015 0.000 0.194 25 K C 0.855 177.470 176.600 0.025 0.000 1.052 25 K CA -0.224 56.075 56.287 0.019 0.000 1.004 25 K CB 0.988 33.497 32.500 0.016 0.000 0.873 25 K HN -0.458 7.807 8.250 0.025 0.000 0.523 26 G N -0.044 108.780 108.800 0.039 0.000 2.145 26 G HA2 -0.359 3.614 3.960 0.022 0.000 0.176 26 G HA3 -0.359 3.635 3.960 0.043 -0.009 0.176 26 G C -1.050 173.868 174.900 0.029 0.000 1.013 26 G CA -0.408 44.713 45.100 0.034 0.000 0.689 26 G HN -0.295 7.928 8.290 0.052 0.098 0.506 27 E N 0.309 120.540 120.200 0.052 0.000 2.316 27 E HA -0.117 4.248 4.350 0.025 0.000 0.275 27 E C -0.144 176.467 176.600 0.019 0.000 1.029 27 E CA -0.068 56.357 56.400 0.042 0.000 0.871 27 E CB 0.786 30.519 29.700 0.055 0.000 1.022 27 E HN -0.367 7.954 8.360 0.071 0.082 0.418 28 K N 5.417 125.808 120.400 -0.014 0.000 3.016 28 K HA 0.277 4.607 4.320 -0.252 -0.161 0.226 28 K C -0.544 176.050 176.600 -0.009 0.000 1.245 28 K CA -0.942 55.302 56.287 -0.071 0.000 1.174 28 K CB -0.578 31.928 32.500 0.011 0.000 1.572 28 K HN 0.267 8.521 8.250 0.007 0.000 0.462 29 R N -0.472 120.034 120.500 0.011 0.000 2.745 29 R HA 0.103 4.459 4.340 0.027 0.000 0.214 29 R C -1.742 174.550 176.300 -0.014 0.000 1.456 29 R CA -0.989 55.122 56.100 0.017 0.000 0.974 29 R CB 2.660 32.976 30.300 0.026 0.000 2.210 29 R HN -0.538 7.707 8.270 0.052 0.057 0.520 30 L N -3.571 117.644 121.223 -0.014 0.000 2.354 30 L HA 0.393 4.762 4.340 -0.084 -0.079 0.269 30 L C -2.038 174.795 176.870 -0.062 0.000 1.005 30 L CA -0.841 53.969 54.840 -0.050 0.000 0.819 30 L CB 3.043 45.084 42.059 -0.030 0.000 1.311 30 L HN -0.029 8.201 8.230 -0.000 0.000 0.423 31 I N 3.347 123.853 120.570 -0.107 0.000 2.355 31 I HA 0.136 4.249 4.170 -0.095 0.000 0.288 31 I C -0.868 175.122 176.117 -0.211 0.000 0.999 31 I CA -1.000 60.219 61.300 -0.134 0.000 1.163 31 I CB 2.242 40.145 38.000 -0.161 0.000 1.316 31 I HN -0.282 7.852 8.210 -0.126 0.000 0.454 32 K N 7.408 127.652 120.400 -0.260 0.000 2.202 32 K HA 0.109 4.148 4.320 -0.468 0.000 0.264 32 K C -0.421 175.520 176.600 -1.097 0.000 1.010 32 K CA -0.958 54.966 56.287 -0.604 0.000 0.940 32 K CB 0.783 33.011 32.500 -0.453 0.000 0.983 32 K HN 0.450 8.617 8.250 -0.139 0.000 0.475 33 T N -0.318 113.429 114.554 -1.345 0.000 2.900 33 T HA 0.227 4.123 4.350 -0.756 0.000 0.303 33 T C -1.764 172.299 174.700 -1.062 0.000 1.142 33 T CA -0.248 61.273 62.100 -0.965 0.000 1.007 33 T CB 3.034 71.724 68.868 -0.296 0.000 1.156 33 T HN -0.251 7.315 8.240 -1.124 0.000 0.490 34 W N 1.260 122.559 121.300 -0.001 0.000 1.190 34 W HA 0.294 4.379 4.660 -0.958 0.000 0.276 34 W C -1.159 175.167 176.519 -0.323 0.000 0.867 34 W CA -1.234 55.839 57.345 -0.455 0.000 2.129 34 W CB 0.407 29.624 29.460 -0.406 0.000 1.207 34 W HN 0.348 8.623 8.180 0.159 0.000 0.477 35 S N 0.435 116.282 115.700 0.245 0.000 2.306 35 S HA 0.014 4.559 4.470 0.125 0.000 0.173 35 S C 0.557 175.406 174.600 0.414 0.000 1.105 35 S CA 1.263 59.620 58.200 0.262 0.000 1.383 35 S CB 1.323 64.749 63.200 0.376 0.000 0.808 35 S HN -0.471 8.020 8.310 0.302 0.000 0.424 36 R N -3.133 117.600 120.500 0.387 0.000 4.105 36 R HA 0.067 4.578 4.340 0.285 0.000 0.041 36 R C -1.166 175.229 176.300 0.159 0.000 0.789 36 R CA 1.591 57.841 56.100 0.250 0.000 2.377 36 R CB 1.845 32.213 30.300 0.113 0.000 1.294 36 R HN -0.298 8.212 8.270 0.400 0.000 0.464 37 R N -0.205 120.418 120.500 0.206 0.000 2.702 37 R HA 0.110 4.529 4.340 0.130 0.000 0.314 37 R C -0.457 176.045 176.300 0.336 0.000 1.152 37 R CA -0.994 55.239 56.100 0.221 0.000 1.097 37 R CB -0.749 29.669 30.300 0.196 0.000 1.343 37 R HN 0.157 8.538 8.270 0.184 0.000 0.575 38 S N 2.312 118.221 115.700 0.349 0.000 2.642 38 S HA -0.324 4.228 4.470 0.136 0.000 0.308 38 S C -0.787 173.839 174.600 0.042 0.000 1.255 38 S CA 2.758 61.074 58.200 0.194 0.000 1.057 38 S CB 0.236 63.542 63.200 0.175 0.000 0.785 38 S HN -0.581 7.838 8.310 0.340 0.095 0.500 39 T N 4.538 119.043 114.554 -0.082 0.000 2.924 39 T HA 0.218 4.590 4.350 0.036 0.000 0.291 39 T C -0.472 174.185 174.700 -0.072 0.000 1.045 39 T CA -1.059 61.022 62.100 -0.033 0.000 1.015 39 T CB 2.796 71.646 68.868 -0.030 0.000 1.103 39 T HN -0.578 7.590 8.240 -0.245 -0.075 0.496 40 I N 2.349 122.922 120.570 0.005 0.000 3.079 40 I HA 0.101 4.207 4.170 -0.106 0.000 0.295 40 I C -0.348 175.766 176.117 -0.005 0.000 1.094 40 I CA 0.090 61.377 61.300 -0.022 0.000 1.295 40 I CB 1.234 39.285 38.000 0.084 0.000 1.443 40 I HN 0.132 8.402 8.210 0.101 0.000 0.607 41 V N -3.140 116.764 119.914 -0.018 0.000 3.165 41 V HA 0.469 4.589 4.120 -0.001 0.000 0.309 41 V C -1.218 174.886 176.094 0.017 0.000 1.267 41 V CA -3.880 58.411 62.300 -0.014 0.000 1.067 41 V CB 0.556 32.342 31.823 -0.063 0.000 1.082 41 V HN -0.448 7.721 8.190 -0.035 0.000 0.451 42 P HA -0.105 4.346 4.420 0.053 0.000 0.221 42 P C 0.738 178.056 177.300 0.030 0.000 1.150 42 P CA 2.162 65.281 63.100 0.032 0.000 0.800 42 P CB 0.211 31.924 31.700 0.021 0.000 0.787 43 E N -3.615 116.581 120.200 -0.007 0.000 2.516 43 E HA -0.129 4.227 4.350 0.011 0.000 0.199 43 E C 0.533 177.121 176.600 -0.021 0.000 1.069 43 E CA 1.380 57.764 56.400 -0.027 0.000 0.876 43 E CB -1.224 28.421 29.700 -0.092 0.000 0.843 43 E HN 0.486 8.809 8.360 -0.025 0.023 0.530 44 M N -1.526 118.086 119.600 0.020 0.000 2.431 44 M HA 0.062 4.596 4.480 0.089 0.000 0.237 44 M C 0.609 177.010 176.300 0.168 0.000 1.130 44 M CA 0.523 55.872 55.300 0.082 0.000 1.002 44 M CB 0.662 33.233 32.600 -0.048 0.000 1.524 44 M HN -0.565 7.538 8.290 0.014 0.196 0.482 45 V N 0.440 120.450 119.914 0.160 0.000 3.284 45 V HA -0.255 4.106 4.120 0.154 -0.149 0.273 45 V C 0.293 176.443 176.094 0.093 0.000 1.178 45 V CA 1.311 63.691 62.300 0.132 0.000 1.177 45 V CB -1.215 30.673 31.823 0.107 0.000 0.793 45 V HN -0.800 7.407 8.190 0.142 0.068 0.536 46 G N -3.414 105.332 108.800 -0.090 0.000 5.302 46 G HA2 0.194 3.918 3.960 -0.392 0.000 0.223 46 G HA3 0.194 4.225 3.960 0.119 0.000 0.223 46 G C -2.212 171.943 174.900 -1.242 0.000 0.832 46 G CA 0.149 45.009 45.100 -0.401 0.000 0.714 46 G HN -0.135 8.117 8.290 0.110 0.104 0.444 47 H N -1.197 117.396 119.070 -0.794 0.000 2.930 47 H HA 0.804 5.052 4.556 -0.712 -0.120 0.371 47 H C -1.468 173.360 175.328 -0.832 0.000 1.169 47 H CA -1.822 53.776 56.048 -0.749 0.000 1.157 47 H CB 4.050 33.595 29.762 -0.362 0.000 1.789 47 H HN -0.323 7.620 8.280 -0.562 0.000 0.547 48 T N 3.774 118.034 114.554 -0.489 0.000 3.316 48 T HA 0.195 4.577 4.350 -0.240 -0.176 0.341 48 T C -0.541 174.054 174.700 -0.174 0.000 1.397 48 T CA -0.503 61.451 62.100 -0.244 0.000 1.085 48 T CB -1.201 67.642 68.868 -0.042 0.000 1.160 48 T HN 0.154 8.171 8.240 -0.371 0.000 0.694 49 I N 4.821 125.263 120.570 -0.214 0.000 2.352 49 I HA -0.171 4.057 4.170 -0.176 -0.164 0.290 49 I C -0.367 175.637 176.117 -0.188 0.000 1.036 49 I CA -0.541 60.639 61.300 -0.200 0.000 1.336 49 I CB 0.538 38.404 38.000 -0.222 0.000 1.407 49 I HN -0.343 7.708 8.210 -0.265 0.000 0.497 50 A N 10.166 132.889 122.820 -0.162 0.000 2.981 50 A HA 0.081 4.542 4.320 -0.076 -0.186 0.280 50 A C -0.574 176.943 177.584 -0.112 0.000 1.743 50 A CA -1.046 50.929 52.037 -0.104 0.000 1.430 50 A CB -1.531 17.430 19.000 -0.064 0.000 1.085 50 A HN 0.521 8.471 8.150 -0.174 0.095 0.597 51 V N 0.333 120.180 119.914 -0.110 0.000 2.617 51 V HA -0.110 3.963 4.120 -0.079 0.000 0.304 51 V C -1.138 174.975 176.094 0.033 0.000 1.040 51 V CA -1.136 61.126 62.300 -0.063 0.000 1.149 51 V CB -0.055 31.718 31.823 -0.083 0.000 0.914 51 V HN -0.183 7.888 8.190 -0.142 0.034 0.487 52 Y N 8.739 129.000 120.300 -0.066 0.000 2.584 52 Y HA 0.106 4.774 4.550 -0.064 -0.156 0.351 52 Y C 0.008 175.910 175.900 0.003 0.000 1.030 52 Y CA -0.678 57.409 58.100 -0.022 0.000 1.332 52 Y CB -0.365 38.126 38.460 0.050 0.000 1.148 52 Y HN 0.173 8.552 8.280 0.164 0.000 0.528 53 N N 5.430 123.939 118.700 -0.318 0.000 2.515 53 N HA -0.162 4.518 4.740 -0.099 0.000 0.191 53 N C -0.223 175.079 175.510 -0.348 0.000 1.182 53 N CA 0.886 53.796 53.050 -0.233 0.000 0.879 53 N CB 0.386 38.769 38.487 -0.173 0.000 0.984 53 N HN 0.091 8.271 8.380 -0.332 0.000 0.453 54 G N -1.346 107.009 108.800 -0.743 0.000 2.428 54 G HA2 -0.220 3.577 3.960 -0.273 0.000 0.199 54 G HA3 -0.220 3.585 3.960 -0.260 0.000 0.199 54 G C -0.948 173.486 174.900 -0.777 0.000 1.005 54 G CA 0.198 44.977 45.100 -0.535 0.000 0.671 54 G HN 0.142 7.539 8.290 -1.306 0.109 0.485 55 K N -3.098 116.737 120.400 -0.942 0.000 2.598 55 K HA 0.233 4.464 4.320 -0.149 0.000 0.214 55 K C -1.177 175.166 176.600 -0.428 0.000 1.575 55 K CA -0.120 55.887 56.287 -0.465 0.000 1.042 55 K CB 2.888 35.266 32.500 -0.204 0.000 1.338 55 K HN -0.532 7.297 8.250 -0.890 -0.114 0.590 56 Q N 0.739 120.176 119.800 -0.605 0.000 2.423 56 Q HA 0.246 4.260 4.340 -0.544 0.000 0.278 56 Q C -2.055 173.705 176.000 -0.400 0.000 1.097 56 Q CA -0.889 54.639 55.803 -0.459 0.000 0.809 56 Q CB 3.790 32.386 28.738 -0.237 0.000 1.391 56 Q HN -0.263 7.890 8.270 -0.694 -0.300 0.428 57 H N 2.394 121.536 119.070 0.120 0.000 2.741 57 H HA 0.170 4.879 4.556 0.028 -0.136 0.282 57 H C -0.393 174.920 175.328 -0.026 0.000 1.122 57 H CA -1.293 54.773 56.048 0.029 0.000 1.293 57 H CB -0.452 29.290 29.762 -0.033 0.000 1.415 57 H HN 0.271 8.158 8.280 -0.654 0.000 0.472 58 V N 5.753 125.675 119.914 0.013 0.000 2.339 58 V HA 0.104 4.230 4.120 0.009 0.000 0.261 58 V C -1.160 174.910 176.094 -0.040 0.000 1.058 58 V CA -3.409 58.886 62.300 -0.010 0.000 0.897 58 V CB 0.232 32.041 31.823 -0.024 0.000 1.052 58 V HN 0.397 8.580 8.190 -0.011 0.000 0.480 59 P HA -0.064 4.418 4.420 -0.088 -0.115 0.264 59 P C -1.508 175.756 177.300 -0.059 0.000 1.537 59 P CA -0.647 62.424 63.100 -0.049 0.000 1.189 59 P CB -1.825 29.871 31.700 -0.006 0.000 1.687 60 V N -0.705 119.114 119.914 -0.159 0.000 2.368 60 V HA 0.203 4.294 4.120 -0.048 0.000 0.266 60 V C -1.315 174.660 176.094 -0.197 0.000 1.045 60 V CA -2.390 59.778 62.300 -0.219 0.000 0.899 60 V CB -0.231 31.218 31.823 -0.622 0.000 1.006 60 V HN -0.046 7.916 8.190 -0.207 0.103 0.470 61 Y N 10.015 130.262 120.300 -0.088 0.000 2.624 61 Y HA -0.074 4.659 4.550 -0.054 -0.216 0.354 61 Y C -0.388 175.531 175.900 0.032 0.000 1.051 61 Y CA -0.330 57.748 58.100 -0.036 0.000 1.377 61 Y CB -1.224 37.235 38.460 -0.001 0.000 1.168 61 Y HN -0.010 8.387 8.280 0.195 0.000 0.525 62 I N 8.793 129.406 120.570 0.073 0.000 2.474 62 I HA 0.008 4.563 4.170 0.642 0.000 0.287 62 I C -0.549 175.775 176.117 0.345 0.000 1.048 62 I CA 0.396 61.878 61.300 0.302 0.000 1.383 62 I CB 0.637 38.692 38.000 0.091 0.000 1.412 62 I HN 0.231 8.322 8.210 -0.199 0.000 0.531 63 T N 3.127 117.887 114.554 0.343 0.000 2.906 63 T HA 0.205 4.908 4.350 0.255 -0.200 0.283 63 T C 1.204 176.000 174.700 0.160 0.000 1.098 63 T CA -1.652 60.584 62.100 0.228 0.000 0.960 63 T CB 1.424 70.385 68.868 0.154 0.000 1.776 63 T HN -0.100 8.370 8.240 0.382 0.000 0.594 64 E N 0.129 120.392 120.200 0.104 0.000 2.445 64 E HA 0.012 4.414 4.350 0.088 0.000 0.189 64 E C -0.287 176.348 176.600 0.059 0.000 1.069 64 E CA 0.877 57.324 56.400 0.078 0.000 0.871 64 E CB -0.533 29.200 29.700 0.055 0.000 0.991 64 E HN 0.354 8.767 8.360 0.088 0.000 0.481 65 N N -2.701 116.031 118.700 0.054 0.000 2.286 65 N HA 0.035 4.785 4.740 0.017 0.000 0.245 65 N C -0.894 174.590 175.510 -0.044 0.000 1.363 65 N CA 0.490 53.546 53.050 0.010 0.000 0.822 65 N CB 1.217 39.700 38.487 -0.006 0.000 1.345 65 N HN -0.450 7.891 8.380 0.076 0.084 0.494 66 M N -2.611 116.980 119.600 -0.014 0.000 2.538 66 M HA 0.148 4.356 4.480 -0.454 0.000 0.259 66 M C -0.811 175.329 176.300 -0.267 0.000 1.217 66 M CA -0.091 55.035 55.300 -0.289 0.000 1.131 66 M CB 1.860 34.410 32.600 -0.083 0.000 1.382 66 M HN -0.510 7.839 8.290 0.097 0.000 0.520 67 V N -0.062 119.989 119.914 0.230 0.000 3.287 67 V HA -0.327 4.247 4.120 0.757 0.000 0.306 67 V C -0.271 175.968 176.094 0.243 0.000 1.103 67 V CA 1.354 63.882 62.300 0.380 0.000 1.159 67 V CB 0.663 32.632 31.823 0.243 0.000 1.036 67 V HN -0.331 7.997 8.190 0.230 0.000 0.487 68 G N 3.894 112.858 108.800 0.274 0.000 2.296 68 G HA2 -0.205 3.913 3.960 0.264 0.000 0.188 68 G HA3 -0.205 3.816 3.960 0.102 0.000 0.188 68 G C -0.794 174.207 174.900 0.168 0.000 1.000 68 G CA 0.181 45.412 45.100 0.219 0.000 0.672 68 G HN 0.131 8.587 8.290 0.277 0.000 0.483 69 H N 0.235 119.362 119.070 0.094 0.000 3.699 69 H HA 0.001 4.588 4.556 0.052 0.000 0.154 69 H C -0.456 174.945 175.328 0.121 0.000 1.184 69 H CA 0.242 56.341 56.048 0.085 0.000 1.208 69 H CB 2.744 32.538 29.762 0.053 0.000 1.363 69 H HN -0.280 8.300 8.280 0.501 0.000 0.384 70 K N -6.267 114.352 120.400 0.366 0.000 1.680 70 K HA 0.070 4.477 4.320 0.145 0.000 0.100 70 K C -1.277 175.449 176.600 0.209 0.000 2.278 70 K CA 0.610 57.023 56.287 0.210 0.000 1.089 70 K CB 1.206 33.790 32.500 0.139 0.000 2.511 70 K HN 0.036 8.592 8.250 0.511 0.000 0.393 71 L N -8.132 113.305 121.223 0.356 0.000 5.204 71 L HA 0.140 4.773 4.340 0.489 0.000 0.544 71 L C -0.472 176.611 176.870 0.354 0.000 0.708 71 L CA 2.061 57.128 54.840 0.378 0.000 2.326 71 L CB -0.201 41.927 42.059 0.115 0.000 2.233 71 L HN -0.338 8.119 8.230 0.378 0.000 0.566 72 G N -0.323 108.590 108.800 0.189 0.000 2.534 72 G HA2 -0.268 3.711 3.960 0.033 0.000 0.217 72 G HA3 -0.268 3.716 3.960 0.040 0.000 0.217 72 G C 0.407 175.222 174.900 -0.142 0.000 1.128 72 G CA 1.696 46.817 45.100 0.035 0.000 0.784 72 G HN 0.327 8.744 8.290 0.211 0.000 0.542 73 E N -0.978 119.014 120.200 -0.348 0.000 2.385 73 E HA -0.009 3.979 4.350 -0.604 0.000 0.194 73 E C 0.036 176.175 176.600 -0.770 0.000 1.013 73 E CA 1.279 57.212 56.400 -0.779 0.000 0.866 73 E CB 0.191 29.147 29.700 -1.240 0.000 0.832 73 E HN 0.257 8.474 8.360 -0.159 0.048 0.500 74 F N -3.930 115.980 119.950 -0.067 0.000 2.717 74 F HA 0.151 4.662 4.527 -0.028 0.000 0.297 74 F C 0.490 176.271 175.800 -0.031 0.000 1.113 74 F CA -0.354 57.628 58.000 -0.030 0.000 1.319 74 F CB 1.669 40.669 39.000 -0.000 0.000 1.097 74 F HN -0.792 7.408 8.300 0.104 0.162 0.595 75 A N -0.922 121.980 122.820 0.136 0.000 3.308 75 A HA 0.444 4.789 4.320 0.042 0.000 0.275 75 A C -2.272 175.311 177.584 -0.002 0.000 0.950 75 A CA -1.447 50.625 52.037 0.058 0.000 0.987 75 A CB -0.066 18.979 19.000 0.075 0.000 1.146 75 A HN -0.170 7.963 8.150 0.135 0.098 0.488 76 P HA 0.218 4.606 4.420 -0.054 0.000 0.214 76 P C -1.540 175.714 177.300 -0.077 0.000 1.807 76 P CA -0.675 62.386 63.100 -0.066 0.000 0.921 76 P CB -1.675 29.966 31.700 -0.097 0.000 1.835 77 T N 2.459 116.964 114.554 -0.082 0.000 2.893 77 T HA 0.204 4.461 4.350 -0.155 0.000 0.291 77 T C -0.582 174.015 174.700 -0.172 0.000 1.028 77 T CA -0.580 61.440 62.100 -0.133 0.000 0.995 77 T CB 2.240 71.044 68.868 -0.106 0.000 1.051 77 T HN -0.419 7.688 8.240 -0.060 0.097 0.470 78 R N 2.950 123.262 120.500 -0.313 0.000 2.527 78 R HA 0.180 4.411 4.340 -0.181 0.000 0.243 78 R C 1.053 177.177 176.300 -0.295 0.000 1.206 78 R CA -0.250 55.648 56.100 -0.338 0.000 1.134 78 R CB 0.318 30.244 30.300 -0.624 0.000 1.347 78 R HN 0.199 8.222 8.270 -0.411 0.000 0.580 79 T N -0.997 113.464 114.554 -0.155 0.000 2.915 79 T HA -0.126 4.199 4.350 -0.040 0.000 0.269 79 T C -0.379 174.318 174.700 -0.006 0.000 1.071 79 T CA 1.794 63.873 62.100 -0.035 0.000 1.132 79 T CB 0.104 69.007 68.868 0.057 0.000 0.878 79 T HN -0.071 8.117 8.240 -0.087 0.000 0.479 80 Y N 0.000 120.301 120.300 0.001 0.000 2.660 80 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 80 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 80 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 80 Y HN 0.000 8.038 8.280 -0.356 0.029 0.758