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 2kmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQFTLYKNK DKSSAKTYPY FVDVQSDLLD NLNTRLVIPL TPIELLDKKA DATA SEQUENCE PSHLCPTIHI DEGDFIMLTQ QMTSVPVKIL SEPVNELSTF RNEIIAAIDF DATA SEQUENCE LITGI 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 4.524 4.480 0.073 0.000 0.227 1 M C 0.000 176.406 176.300 0.177 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 S N 1.610 117.397 115.700 0.146 0.000 4.027 2 S HA -0.053 4.573 4.470 0.260 0.000 0.188 2 S C -0.824 173.860 174.600 0.140 0.000 1.230 2 S CA 1.245 59.542 58.200 0.162 0.000 0.920 2 S CB -1.756 61.485 63.200 0.069 0.000 1.577 2 S HN 0.006 8.372 8.310 0.093 0.000 0.445 3 Q N -2.406 117.565 119.800 0.285 0.000 3.111 3 Q HA -0.038 4.791 4.340 0.232 -0.351 0.187 3 Q C -1.467 174.773 176.000 0.400 0.000 1.020 3 Q CA -0.024 55.917 55.803 0.229 0.000 1.085 3 Q CB 0.459 29.190 28.738 -0.013 0.000 2.125 3 Q HN 0.221 8.733 8.270 0.490 0.052 0.556 4 F N -4.951 115.140 119.950 0.234 0.000 2.705 4 F HA -0.358 4.262 4.527 0.155 0.000 0.413 4 F C -0.105 175.779 175.800 0.140 0.000 0.588 4 F CA 2.096 60.196 58.000 0.167 0.000 1.187 4 F CB -0.849 38.207 39.000 0.093 0.000 1.737 4 F HN 0.636 9.308 8.300 0.621 0.000 0.285 5 T N 0.096 114.834 114.554 0.306 0.000 2.813 5 T HA -0.044 4.227 4.350 -0.132 0.000 0.297 5 T C -0.326 174.225 174.700 -0.248 0.000 1.036 5 T CA 0.175 62.113 62.100 -0.270 0.000 1.044 5 T CB 0.673 68.907 68.868 -1.057 0.000 0.993 5 T HN -0.883 7.618 8.240 0.579 0.087 0.535 6 L N 4.938 125.997 121.223 -0.274 0.000 2.389 6 L HA 0.185 4.511 4.340 -0.023 0.000 0.265 6 L C -2.286 174.521 176.870 -0.105 0.000 1.167 6 L CA -1.230 53.537 54.840 -0.122 0.000 1.045 6 L CB -0.732 41.259 42.059 -0.113 0.000 1.351 6 L HN 0.125 8.181 8.230 -0.290 0.000 0.419 7 Y N 4.164 124.477 120.300 0.022 0.000 2.486 7 Y HA -0.123 4.435 4.550 0.013 0.000 0.348 7 Y C -0.796 175.042 175.900 -0.103 0.000 1.000 7 Y CA -0.837 57.270 58.100 0.010 0.000 1.253 7 Y CB -0.365 38.148 38.460 0.087 0.000 1.140 7 Y HN -0.488 8.068 8.280 0.512 0.031 0.526 8 K N 5.551 125.949 120.400 -0.003 0.000 2.276 8 K HA 0.119 4.270 4.320 -0.318 -0.022 0.285 8 K C -0.160 176.217 176.600 -0.371 0.000 1.062 8 K CA -1.192 54.941 56.287 -0.255 0.000 0.918 8 K CB 0.965 33.302 32.500 -0.271 0.000 1.055 8 K HN 0.272 8.532 8.250 0.017 0.000 0.477 9 N N 9.142 127.400 118.700 -0.736 0.000 1.842 9 N HA -0.485 4.086 4.740 -0.281 0.000 0.297 9 N C 0.181 175.666 175.510 -0.042 0.000 1.344 9 N CA 1.578 54.413 53.050 -0.359 0.000 0.919 9 N CB -0.511 37.921 38.487 -0.091 0.000 1.276 9 N HN 0.567 8.306 8.380 -1.028 0.024 0.485 10 K N 3.458 123.909 120.400 0.084 0.000 2.227 10 K HA -0.512 3.849 4.320 0.079 0.006 0.199 10 K C 0.567 177.177 176.600 0.017 0.000 0.720 10 K CA 2.744 59.075 56.287 0.074 0.000 1.122 10 K CB -0.346 32.216 32.500 0.104 0.000 0.940 10 K HN -0.365 8.072 8.250 0.191 -0.073 0.659 11 D N -0.528 119.885 120.400 0.022 0.000 2.358 11 D HA 0.020 4.658 4.640 -0.003 0.000 0.258 11 D C 1.144 177.420 176.300 -0.040 0.000 1.223 11 D CA 0.575 54.575 54.000 -0.000 0.000 0.886 11 D CB 0.309 41.119 40.800 0.018 0.000 1.120 11 D HN 0.015 8.417 8.370 0.052 0.000 0.482 12 K N 5.303 125.667 120.400 -0.060 0.000 2.218 12 K HA -0.338 3.888 4.320 -0.158 0.000 0.205 12 K C 1.909 178.455 176.600 -0.089 0.000 1.046 12 K CA 3.218 59.444 56.287 -0.101 0.000 0.933 12 K CB -0.191 32.260 32.500 -0.081 0.000 0.728 12 K HN 0.576 8.800 8.250 -0.043 0.000 0.454 13 S N 0.761 116.432 115.700 -0.049 0.000 2.423 13 S HA -0.215 4.230 4.470 -0.042 0.000 0.231 13 S C 1.814 176.393 174.600 -0.036 0.000 1.014 13 S CA 3.102 61.281 58.200 -0.036 0.000 0.965 13 S CB -0.317 62.873 63.200 -0.016 0.000 0.785 13 S HN -0.182 8.066 8.310 -0.035 0.041 0.495 14 S N 2.500 118.187 115.700 -0.020 0.000 2.402 14 S HA -0.347 4.157 4.470 0.057 0.000 0.233 14 S C 0.936 175.519 174.600 -0.028 0.000 1.030 14 S CA 3.236 61.451 58.200 0.025 0.000 1.003 14 S CB -0.299 62.947 63.200 0.076 0.000 0.813 14 S HN 0.425 8.553 8.310 -0.022 0.169 0.477 15 A N -0.276 122.473 122.820 -0.117 0.000 2.084 15 A HA -0.248 4.076 4.320 -0.218 -0.135 0.221 15 A C 1.153 178.664 177.584 -0.123 0.000 1.161 15 A CA 2.260 54.184 52.037 -0.187 0.000 0.653 15 A CB -0.574 18.256 19.000 -0.284 0.000 0.802 15 A HN -0.521 7.412 8.150 -0.131 0.138 0.457 16 K N -2.778 117.564 120.400 -0.096 0.000 2.059 16 K HA -0.256 4.025 4.320 -0.064 0.000 0.212 16 K C 1.460 177.974 176.600 -0.144 0.000 1.050 16 K CA 2.413 58.647 56.287 -0.088 0.000 0.927 16 K CB 0.103 32.561 32.500 -0.070 0.000 0.714 16 K HN -0.198 7.841 8.250 -0.081 0.162 0.447 17 T N -2.004 112.403 114.554 -0.244 0.000 3.071 17 T HA 0.016 4.132 4.350 -0.391 0.000 0.239 17 T C -0.992 173.315 174.700 -0.655 0.000 0.997 17 T CA 2.406 64.185 62.100 -0.534 0.000 1.134 17 T CB 2.395 70.784 68.868 -0.798 0.000 0.928 17 T HN -0.336 7.790 8.240 -0.189 -0.000 0.453 18 Y N -1.210 119.096 120.300 0.010 0.000 2.322 18 Y HA 0.305 4.883 4.550 0.046 0.000 0.324 18 Y C -2.413 173.403 175.900 -0.140 0.000 1.027 18 Y CA -2.633 55.478 58.100 0.019 0.000 1.179 18 Y CB 1.025 39.568 38.460 0.138 0.000 1.136 18 Y HN 0.166 8.256 8.280 -0.151 0.100 0.449 19 P HA 0.097 4.248 4.420 -0.557 -0.066 0.218 19 P C -1.837 174.875 177.300 -0.980 0.000 1.151 19 P CA 0.274 62.934 63.100 -0.732 0.000 0.850 19 P CB 1.399 32.365 31.700 -1.223 0.000 0.801 20 Y N -5.971 114.061 120.300 -0.447 0.000 2.840 20 Y HA 0.250 4.148 4.550 -1.213 -0.076 0.324 20 Y C -1.836 173.655 175.900 -0.682 0.000 1.378 20 Y CA -2.659 54.977 58.100 -0.772 0.000 1.077 20 Y CB 2.081 40.288 38.460 -0.423 0.000 1.361 20 Y HN -0.516 7.736 8.280 -0.047 0.000 0.459 21 F N -6.278 113.828 119.950 0.260 0.000 2.741 21 F HA 0.365 5.196 4.527 0.098 -0.245 0.313 21 F C -1.383 174.504 175.800 0.145 0.000 1.153 21 F CA -1.402 56.674 58.000 0.126 0.000 0.931 21 F CB 3.074 42.102 39.000 0.046 0.000 1.335 21 F HN 0.860 8.904 8.300 -0.231 0.117 0.460 22 V N 0.567 120.647 119.914 0.277 0.000 2.588 22 V HA 0.153 4.546 4.120 0.454 0.000 0.304 22 V C -1.455 174.703 176.094 0.107 0.000 1.042 22 V CA -1.001 61.449 62.300 0.251 0.000 0.877 22 V CB 3.758 35.683 31.823 0.170 0.000 0.996 22 V HN 0.188 8.617 8.190 0.251 -0.088 0.425 23 D N 7.891 128.277 120.400 -0.024 0.000 2.363 23 D HA -0.121 4.380 4.640 -0.231 0.000 0.263 23 D C -1.963 174.399 176.300 0.104 0.000 1.258 23 D CA 1.312 55.220 54.000 -0.152 0.000 0.907 23 D CB 0.106 40.697 40.800 -0.348 0.000 1.107 23 D HN 0.357 8.820 8.370 0.156 0.000 0.495 24 V N 4.086 124.034 119.914 0.057 0.000 2.818 24 V HA 0.213 4.413 4.120 0.134 0.000 0.256 24 V C -2.327 173.792 176.094 0.041 0.000 0.925 24 V CA -0.642 61.721 62.300 0.104 0.000 0.908 24 V CB 1.322 33.240 31.823 0.157 0.000 1.052 24 V HN -0.046 8.141 8.190 -0.005 0.000 0.498 25 Q N 4.674 124.481 119.800 0.013 0.000 1.989 25 Q HA 0.029 4.371 4.340 0.004 0.000 0.415 25 Q C -1.524 174.465 176.000 -0.018 0.000 0.425 25 Q CA -0.271 55.529 55.803 -0.005 0.000 1.127 25 Q CB 1.836 30.563 28.738 -0.019 0.000 0.710 25 Q HN 0.325 8.600 8.270 0.008 0.000 0.364 26 S N 3.971 119.655 115.700 -0.026 0.000 2.964 26 S HA -0.193 4.262 4.470 -0.024 0.000 0.356 26 S C 0.157 174.740 174.600 -0.029 0.000 1.118 26 S CA 1.409 59.593 58.200 -0.027 0.000 1.581 26 S CB -0.418 62.764 63.200 -0.029 0.000 1.227 26 S HN 0.219 8.512 8.310 -0.030 0.000 0.594 27 D N 3.146 123.527 120.400 -0.031 0.000 2.190 27 D HA -0.289 4.323 4.640 -0.047 0.000 0.200 27 D C 0.724 177.006 176.300 -0.030 0.000 0.992 27 D CA 2.750 56.727 54.000 -0.039 0.000 0.854 27 D CB 0.102 40.875 40.800 -0.046 0.000 0.936 27 D HN 0.038 8.391 8.370 -0.029 0.000 0.462 28 L N -3.460 117.749 121.223 -0.024 0.000 2.121 28 L HA -0.109 4.220 4.340 -0.018 0.000 0.200 28 L C 0.512 177.371 176.870 -0.018 0.000 1.077 28 L CA 1.927 56.756 54.840 -0.019 0.000 0.766 28 L CB 0.093 42.142 42.059 -0.017 0.000 0.931 28 L HN -0.639 7.555 8.230 -0.024 0.021 0.452 29 L N -3.268 117.942 121.223 -0.021 0.000 2.805 29 L HA 0.069 4.398 4.340 -0.019 0.000 0.237 29 L C 0.130 176.982 176.870 -0.029 0.000 1.252 29 L CA -0.344 54.483 54.840 -0.023 0.000 1.064 29 L CB -1.144 40.901 42.059 -0.024 0.000 1.361 29 L HN -0.425 7.792 8.230 -0.022 0.000 0.474 30 D N 0.387 120.770 120.400 -0.027 0.000 2.077 30 D HA -0.242 4.350 4.640 -0.043 0.022 0.193 30 D C 0.343 176.615 176.300 -0.046 0.000 0.989 30 D CA 2.733 56.712 54.000 -0.035 0.000 0.831 30 D CB -0.455 40.332 40.800 -0.022 0.000 0.979 30 D HN -0.319 7.921 8.370 -0.022 0.117 0.449 31 N N -2.383 116.303 118.700 -0.023 0.000 2.197 31 N HA 0.008 4.720 4.740 -0.046 0.000 0.228 31 N C 0.590 176.097 175.510 -0.005 0.000 1.212 31 N CA -1.075 51.964 53.050 -0.018 0.000 0.883 31 N CB 0.770 39.270 38.487 0.023 0.000 1.107 31 N HN -0.169 8.206 8.380 -0.008 0.000 0.519 32 L N -0.223 120.995 121.223 -0.009 0.000 1.963 32 L HA -0.333 4.007 4.340 0.001 0.000 0.220 32 L C 0.951 177.816 176.870 -0.008 0.000 1.076 32 L CA 3.247 58.083 54.840 -0.006 0.000 0.772 32 L CB 0.258 42.311 42.059 -0.011 0.000 0.892 32 L HN -0.295 7.867 8.230 -0.014 0.059 0.435 33 N N -8.194 110.495 118.700 -0.018 0.000 2.266 33 N HA 0.099 4.831 4.740 -0.014 0.000 0.217 33 N C -1.105 174.384 175.510 -0.034 0.000 1.211 33 N CA 0.358 53.395 53.050 -0.021 0.000 0.881 33 N CB 2.786 41.260 38.487 -0.022 0.000 1.153 33 N HN 0.161 8.527 8.380 -0.023 0.000 0.489 34 T N -3.986 110.540 114.554 -0.045 0.000 2.686 34 T HA 0.151 4.458 4.350 -0.072 0.000 0.308 34 T C -2.445 172.207 174.700 -0.080 0.000 1.667 34 T CA -0.799 61.260 62.100 -0.068 0.000 0.987 34 T CB 1.868 70.691 68.868 -0.074 0.000 1.652 34 T HN -0.612 7.604 8.240 -0.041 0.000 0.496 35 R N -1.412 119.025 120.500 -0.106 0.000 2.710 35 R HA 0.198 4.488 4.340 -0.082 0.000 0.270 35 R C -2.531 173.703 176.300 -0.110 0.000 1.021 35 R CA -1.453 54.582 56.100 -0.107 0.000 0.889 35 R CB 3.210 33.423 30.300 -0.145 0.000 1.243 35 R HN -0.171 8.025 8.270 -0.123 0.000 0.464 36 L N 2.489 123.665 121.223 -0.079 0.000 2.283 36 L HA 0.139 4.427 4.340 -0.087 0.000 0.287 36 L C -1.811 175.028 176.870 -0.052 0.000 1.073 36 L CA -0.318 54.482 54.840 -0.067 0.000 0.822 36 L CB -0.504 41.531 42.059 -0.040 0.000 1.186 36 L HN 0.428 8.619 8.230 -0.064 0.000 0.436 37 V N 2.126 122.000 119.914 -0.067 0.000 2.919 37 V HA 0.814 5.179 4.120 0.024 -0.231 0.316 37 V C -0.921 175.188 176.094 0.026 0.000 1.077 37 V CA -3.807 58.491 62.300 -0.003 0.000 0.977 37 V CB 3.250 35.095 31.823 0.037 0.000 1.039 37 V HN -0.537 7.588 8.190 -0.109 0.000 0.441 38 I N -3.686 116.934 120.570 0.084 0.000 2.361 38 I HA 0.588 4.790 4.170 0.054 0.000 0.282 38 I C -1.449 174.761 176.117 0.154 0.000 1.075 38 I CA -3.567 57.782 61.300 0.081 0.000 1.205 38 I CB -0.697 37.335 38.000 0.054 0.000 1.406 38 I HN -0.435 7.840 8.210 0.107 0.000 0.481 39 P HA -0.070 4.805 4.420 0.648 -0.066 0.257 39 P C -0.625 176.836 177.300 0.269 0.000 1.189 39 P CA -0.184 63.151 63.100 0.393 0.000 0.780 39 P CB -0.595 31.320 31.700 0.358 0.000 0.772 40 L N 5.178 126.543 121.223 0.237 0.000 2.439 40 L HA 0.306 4.847 4.340 0.107 -0.138 0.261 40 L C 0.327 177.426 176.870 0.382 0.000 1.153 40 L CA -0.204 54.732 54.840 0.160 0.000 0.808 40 L CB 1.451 43.378 42.059 -0.221 0.000 1.126 40 L HN -0.555 7.790 8.230 0.247 0.033 0.460 41 T N -1.375 113.405 114.554 0.376 0.000 2.802 41 T HA 0.339 4.972 4.350 0.471 0.000 0.311 41 T C -2.647 172.399 174.700 0.577 0.000 1.405 41 T CA -2.945 59.418 62.100 0.438 0.000 1.016 41 T CB 2.223 71.259 68.868 0.281 0.000 1.352 41 T HN -0.034 8.374 8.240 0.285 0.003 0.498 42 P HA 0.260 4.854 4.420 0.289 0.000 0.276 42 P C 0.204 177.567 177.300 0.104 0.000 1.264 42 P CA -0.425 62.901 63.100 0.376 0.000 0.769 42 P CB 0.446 32.337 31.700 0.320 0.000 0.840 43 I N 4.224 124.783 120.570 -0.019 0.000 2.399 43 I HA -0.481 3.704 4.170 0.024 0.000 0.254 43 I C 1.250 177.354 176.117 -0.021 0.000 1.146 43 I CA 3.150 64.437 61.300 -0.021 0.000 1.412 43 I CB -0.118 37.841 38.000 -0.068 0.000 1.076 43 I HN -0.064 8.065 8.210 -0.135 0.000 0.432 44 E N -0.711 119.464 120.200 -0.043 0.000 2.046 44 E HA -0.228 4.104 4.350 -0.030 0.000 0.190 44 E C 2.563 179.162 176.600 -0.002 0.000 0.982 44 E CA 2.714 59.097 56.400 -0.028 0.000 0.800 44 E CB -0.419 29.256 29.700 -0.042 0.000 0.756 44 E HN -0.112 8.157 8.360 -0.080 0.043 0.449 45 L N -1.200 120.033 121.223 0.016 0.000 2.265 45 L HA -0.230 4.113 4.340 0.006 0.000 0.215 45 L C 1.639 178.519 176.870 0.018 0.000 1.117 45 L CA 2.411 57.261 54.840 0.016 0.000 0.782 45 L CB 0.189 42.261 42.059 0.021 0.000 0.914 45 L HN -0.583 7.664 8.230 0.028 0.000 0.441 46 L N -2.770 118.470 121.223 0.029 0.000 3.017 46 L HA 0.144 4.502 4.340 0.030 0.000 0.255 46 L C -1.561 175.325 176.870 0.027 0.000 1.247 46 L CA -0.596 54.265 54.840 0.034 0.000 1.038 46 L CB -0.099 41.992 42.059 0.053 0.000 1.380 46 L HN -0.789 7.325 8.230 0.032 0.136 0.548 47 D N -2.684 117.725 120.400 0.015 0.000 7.496 47 D HA -0.242 4.400 4.640 0.004 0.000 0.252 47 D C -0.675 175.630 176.300 0.008 0.000 2.088 47 D CA 1.163 55.169 54.000 0.010 0.000 1.915 47 D CB -0.689 40.120 40.800 0.015 0.000 0.793 47 D HN -0.526 7.688 8.370 0.011 0.163 0.499 48 K N 1.874 122.272 120.400 -0.003 0.000 2.362 48 K HA -0.300 4.094 4.320 -0.014 -0.082 0.200 48 K C 1.089 177.689 176.600 0.001 0.000 1.046 48 K CA 1.919 58.200 56.287 -0.010 0.000 0.952 48 K CB 0.376 32.864 32.500 -0.021 0.000 0.753 48 K HN 0.373 8.619 8.250 -0.006 0.000 0.466 49 K N -1.747 118.656 120.400 0.006 0.000 3.192 49 K HA 0.115 4.440 4.320 0.009 0.000 0.269 49 K C -1.044 175.569 176.600 0.022 0.000 1.270 49 K CA -0.867 55.426 56.287 0.011 0.000 1.249 49 K CB -2.096 30.408 32.500 0.007 0.000 1.528 49 K HN -0.256 7.941 8.250 0.005 0.057 0.360 50 A N 3.033 125.872 122.820 0.031 0.000 2.310 50 A HA 0.276 4.630 4.320 0.057 0.000 0.299 50 A C -1.281 176.344 177.584 0.068 0.000 1.147 50 A CA -2.126 49.944 52.037 0.055 0.000 0.818 50 A CB -0.242 18.795 19.000 0.062 0.000 1.096 50 A HN -0.460 7.620 8.150 0.025 0.085 0.495 51 P HA 0.219 4.672 4.420 0.055 0.000 0.277 51 P C -1.439 175.982 177.300 0.202 0.000 1.271 51 P CA -0.844 62.313 63.100 0.095 0.000 0.795 51 P CB 1.018 32.721 31.700 0.004 0.000 1.101 52 S N -0.089 115.722 115.700 0.185 0.000 2.474 52 S HA 0.204 4.782 4.470 0.181 0.000 0.321 52 S C -0.631 174.149 174.600 0.300 0.000 1.080 52 S CA -0.301 58.016 58.200 0.195 0.000 1.106 52 S CB 0.291 63.543 63.200 0.087 0.000 0.984 52 S HN 0.061 8.435 8.310 0.106 0.000 0.464 53 H N 1.682 120.770 119.070 0.030 0.000 1.809 53 H HA 0.052 4.607 4.556 -0.001 0.000 0.118 53 H C -1.358 174.046 175.328 0.127 0.000 1.043 53 H CA 0.284 56.363 56.048 0.051 0.000 0.473 53 H CB 0.837 30.648 29.762 0.081 0.000 0.351 53 H HN 0.568 8.928 8.280 0.134 0.000 0.227 54 L N 0.555 121.365 121.223 -0.689 0.000 2.359 54 L HA 0.267 4.614 4.340 0.012 0.000 0.256 54 L C -0.909 175.822 176.870 -0.232 0.000 1.026 54 L CA -0.074 54.569 54.840 -0.330 0.000 0.828 54 L CB 3.054 44.895 42.059 -0.363 0.000 1.406 54 L HN -0.577 6.846 8.230 -1.344 0.000 0.413 55 C N 1.532 120.787 119.300 -0.075 0.000 2.592 55 C HA -0.182 4.363 4.460 -0.015 -0.095 0.271 55 C C -2.182 172.783 174.990 -0.042 0.000 0.964 55 C CA -0.722 58.271 59.018 -0.042 0.000 2.771 55 C CB -1.772 25.946 27.740 -0.037 0.000 1.632 55 C HN 0.385 8.609 8.230 -0.010 0.000 0.394 56 P HA 0.059 4.450 4.420 -0.048 0.000 0.274 56 P C -1.383 175.849 177.300 -0.113 0.000 1.231 56 P CA -0.395 62.666 63.100 -0.064 0.000 0.790 56 P CB 1.021 32.685 31.700 -0.060 0.000 0.951 57 T N 1.001 115.475 114.554 -0.133 0.000 2.944 57 T HA 0.806 5.226 4.350 -0.166 -0.170 0.284 57 T C -0.611 173.807 174.700 -0.470 0.000 1.010 57 T CA -0.724 61.263 62.100 -0.188 0.000 1.025 57 T CB 1.898 70.729 68.868 -0.062 0.000 1.079 57 T HN -0.010 8.176 8.240 -0.090 0.000 0.516 58 I N -5.365 114.871 120.570 -0.557 0.000 3.322 58 I HA 0.418 3.510 4.170 -1.797 0.000 0.313 58 I C -2.601 173.332 176.117 -0.307 0.000 1.129 58 I CA -3.213 57.405 61.300 -1.136 0.000 0.963 58 I CB 2.794 39.934 38.000 -1.434 0.000 1.273 58 I HN -0.082 7.958 8.210 -0.283 0.000 0.473 59 H N -0.634 118.532 119.070 0.159 0.000 2.569 59 H HA 0.512 5.270 4.556 0.120 -0.131 0.247 59 H C -0.515 174.988 175.328 0.291 0.000 1.346 59 H CA -1.306 54.885 56.048 0.238 0.000 1.502 59 H CB -1.116 28.791 29.762 0.242 0.000 1.512 59 H HN 0.134 8.507 8.280 0.154 0.000 0.502 60 I N -2.889 117.885 120.570 0.339 0.000 3.501 60 I HA 0.338 4.653 4.170 0.242 0.000 0.297 60 I C 0.962 177.229 176.117 0.251 0.000 1.199 60 I CA -2.289 59.165 61.300 0.257 0.000 0.987 60 I CB 1.518 39.594 38.000 0.127 0.000 1.365 60 I HN 0.404 8.834 8.210 0.367 0.000 0.574 61 D N -0.425 120.079 120.400 0.175 0.000 2.133 61 D HA -0.280 4.436 4.640 0.126 0.000 0.192 61 D C 0.769 177.189 176.300 0.199 0.000 1.001 61 D CA 2.760 56.848 54.000 0.147 0.000 0.844 61 D CB -0.416 40.440 40.800 0.094 0.000 0.944 61 D HN 0.378 8.828 8.370 0.133 0.000 0.447 62 E N -2.682 117.691 120.200 0.288 0.000 2.516 62 E HA -0.114 4.394 4.350 0.264 0.000 0.199 62 E C 0.164 177.112 176.600 0.580 0.000 1.069 62 E CA -0.172 56.476 56.400 0.414 0.000 0.876 62 E CB -0.039 29.877 29.700 0.360 0.000 0.843 62 E HN 0.079 8.587 8.360 0.253 0.004 0.530 63 G N -0.259 108.822 108.800 0.469 0.000 2.384 63 G HA2 -0.311 3.713 3.960 0.108 0.000 0.200 63 G HA3 -0.311 3.624 3.960 -0.042 0.000 0.200 63 G C -2.443 172.454 174.900 -0.006 0.000 1.205 63 G CA -0.692 44.489 45.100 0.134 0.000 1.116 63 G HN -0.048 8.265 8.290 0.434 0.237 0.547 64 D N 3.026 123.158 120.400 -0.447 0.000 2.225 64 D HA 0.987 5.814 4.640 -0.010 -0.193 0.249 64 D C -0.319 175.340 176.300 -1.069 0.000 1.052 64 D CA -0.404 53.367 54.000 -0.380 0.000 0.909 64 D CB 2.003 42.712 40.800 -0.152 0.000 1.186 64 D HN -0.036 8.065 8.370 -0.449 0.000 0.431 65 F N -2.305 117.625 119.950 -0.033 0.000 3.016 65 F HA 0.537 5.219 4.527 0.033 -0.135 0.324 65 F C -1.748 173.999 175.800 -0.087 0.000 1.196 65 F CA -0.935 57.045 58.000 -0.033 0.000 0.929 65 F CB 5.023 43.993 39.000 -0.049 0.000 1.440 65 F HN -0.413 7.863 8.300 -0.040 0.000 0.505 66 I N -5.032 115.627 120.570 0.148 0.000 2.571 66 I HA 0.469 4.802 4.170 -0.028 -0.181 0.289 66 I C -0.533 175.608 176.117 0.040 0.000 1.115 66 I CA -1.371 59.953 61.300 0.040 0.000 1.045 66 I CB 2.241 40.269 38.000 0.047 0.000 1.238 66 I HN 0.870 9.218 8.210 0.269 0.023 0.424 67 M N 5.443 125.031 119.600 -0.019 0.000 2.427 67 M HA -0.123 4.365 4.480 0.013 0.000 0.345 67 M C -0.433 175.889 176.300 0.038 0.000 1.653 67 M CA 0.512 55.812 55.300 0.001 0.000 1.138 67 M CB -0.083 32.500 32.600 -0.029 0.000 1.995 67 M HN 1.005 9.146 8.290 -0.060 0.114 0.459 68 L N 8.939 130.210 121.223 0.080 0.000 2.384 68 L HA 0.135 4.515 4.340 0.065 0.000 0.258 68 L C -0.362 176.540 176.870 0.053 0.000 1.266 68 L CA -0.513 54.376 54.840 0.081 0.000 1.162 68 L CB -0.761 41.375 42.059 0.129 0.000 1.375 68 L HN 1.067 9.218 8.230 0.109 0.144 0.420 69 T N 2.493 117.063 114.554 0.027 0.000 3.067 69 T HA -0.087 4.271 4.350 0.013 0.000 0.261 69 T C 1.218 175.915 174.700 -0.005 0.000 1.110 69 T CA 1.748 63.853 62.100 0.009 0.000 1.113 69 T CB -0.084 68.786 68.868 0.004 0.000 0.917 69 T HN 0.093 8.307 8.240 0.020 0.039 0.499 70 Q N -0.588 119.215 119.800 0.004 0.000 2.437 70 Q HA -0.184 4.149 4.340 -0.012 0.000 0.210 70 Q C 0.768 176.771 176.000 0.006 0.000 0.972 70 Q CA 1.735 57.541 55.803 0.004 0.000 0.903 70 Q CB -0.642 28.110 28.738 0.022 0.000 0.967 70 Q HN -0.057 8.177 8.270 0.015 0.045 0.486 71 Q N -2.436 117.370 119.800 0.008 0.000 2.642 71 Q HA 0.068 4.405 4.340 -0.005 0.000 0.202 71 Q C -0.102 175.883 176.000 -0.024 0.000 0.845 71 Q CA -0.518 55.283 55.803 -0.003 0.000 0.873 71 Q CB 1.808 30.553 28.738 0.011 0.000 1.190 71 Q HN -0.765 7.446 8.270 0.016 0.068 0.642 72 M N -1.654 117.932 119.600 -0.023 0.000 4.047 72 M HA -0.463 4.139 4.480 -0.033 -0.142 0.157 72 M C -1.348 174.904 176.300 -0.081 0.000 1.532 72 M CA 1.164 56.439 55.300 -0.042 0.000 1.097 72 M CB -0.023 32.556 32.600 -0.034 0.000 1.346 72 M HN -0.452 7.837 8.290 -0.002 0.000 0.190 73 T N 3.930 118.410 114.554 -0.122 0.000 3.128 73 T HA 0.295 4.569 4.350 -0.126 0.000 0.363 73 T C -1.794 172.774 174.700 -0.219 0.000 1.610 73 T CA -0.694 61.308 62.100 -0.164 0.000 1.126 73 T CB 1.649 70.401 68.868 -0.193 0.000 1.416 73 T HN 0.097 8.264 8.240 -0.121 0.000 0.480 74 S N 6.996 122.585 115.700 -0.185 0.000 2.510 74 S HA 0.493 5.094 4.470 -0.193 -0.246 0.279 74 S C 0.337 174.777 174.600 -0.266 0.000 1.284 74 S CA -0.108 57.976 58.200 -0.194 0.000 1.059 74 S CB 0.753 63.873 63.200 -0.132 0.000 0.901 74 S HN 0.255 8.477 8.310 -0.148 0.000 0.491 75 V N 0.255 119.973 119.914 -0.326 0.000 2.247 75 V HA 0.476 4.361 4.120 -0.391 0.000 0.262 75 V C -2.062 173.925 176.094 -0.178 0.000 1.096 75 V CA -3.515 58.557 62.300 -0.380 0.000 0.895 75 V CB -0.819 30.570 31.823 -0.725 0.000 1.141 75 V HN -0.210 7.806 8.190 -0.290 0.000 0.478 76 P HA -0.230 4.286 4.420 -0.070 -0.138 0.268 76 P C 0.620 177.900 177.300 -0.034 0.000 1.171 76 P CA 0.245 63.302 63.100 -0.072 0.000 0.761 76 P CB 0.466 32.130 31.700 -0.060 0.000 0.786 77 V N 2.994 122.895 119.914 -0.021 0.000 2.313 77 V HA -0.484 3.642 4.120 0.010 0.000 0.253 77 V C 1.777 177.888 176.094 0.027 0.000 1.070 77 V CA 3.508 65.811 62.300 0.006 0.000 1.057 77 V CB 0.018 31.845 31.823 0.005 0.000 0.653 77 V HN 0.627 8.695 8.190 -0.029 0.104 0.450 78 K N -1.170 119.240 120.400 0.017 0.000 2.032 78 K HA -0.405 3.931 4.320 0.027 0.000 0.218 78 K C 1.080 177.709 176.600 0.048 0.000 1.054 78 K CA 2.689 58.992 56.287 0.026 0.000 0.941 78 K CB -1.272 31.237 32.500 0.014 0.000 0.720 78 K HN 0.125 8.369 8.250 0.003 0.008 0.449 79 I N -0.529 120.073 120.570 0.053 0.000 3.812 79 I HA 0.024 4.253 4.170 0.098 0.000 0.319 79 I C 0.280 176.502 176.117 0.175 0.000 1.353 79 I CA -1.378 59.983 61.300 0.101 0.000 1.170 79 I CB 0.125 38.179 38.000 0.090 0.000 1.057 79 I HN -0.446 7.781 8.210 0.029 0.000 0.411 80 L N 3.725 125.030 121.223 0.137 0.000 3.168 80 L HA -0.045 4.413 4.340 0.197 0.000 0.253 80 L C -1.370 175.654 176.870 0.257 0.000 1.384 80 L CA -0.763 54.184 54.840 0.178 0.000 1.131 80 L CB -3.128 38.998 42.059 0.111 0.000 1.552 80 L HN -0.252 7.812 8.230 0.093 0.222 0.431 81 S N -1.577 114.272 115.700 0.248 0.000 3.441 81 S HA -0.377 4.363 4.470 0.081 -0.221 0.856 81 S C -0.846 173.824 174.600 0.117 0.000 1.189 81 S CA 1.782 60.078 58.200 0.159 0.000 0.923 81 S CB 0.106 63.428 63.200 0.203 0.000 0.627 81 S HN 0.008 8.405 8.310 0.285 0.084 0.276 82 E N 4.240 124.467 120.200 0.045 0.000 1.993 82 E HA 0.219 4.594 4.350 0.042 0.000 0.271 82 E C -2.036 174.564 176.600 -0.001 0.000 1.008 82 E CA -3.099 53.316 56.400 0.025 0.000 0.814 82 E CB 0.213 29.917 29.700 0.007 0.000 1.098 82 E HN -0.128 8.240 8.360 0.012 0.000 0.407 83 P HA -0.184 4.180 4.420 -0.095 0.000 0.228 83 P C -0.530 176.745 177.300 -0.042 0.000 1.031 83 P CA 0.913 63.983 63.100 -0.049 0.000 0.917 83 P CB -0.481 31.194 31.700 -0.042 0.000 0.847 84 V N -0.726 119.161 119.914 -0.046 0.000 2.795 84 V HA -0.030 4.073 4.120 -0.027 0.000 0.243 84 V C 0.204 176.285 176.094 -0.023 0.000 1.069 84 V CA 0.054 62.335 62.300 -0.031 0.000 1.089 84 V CB 1.007 32.809 31.823 -0.035 0.000 0.756 84 V HN 0.166 8.323 8.190 -0.055 0.000 0.471 85 N N -1.773 116.904 118.700 -0.038 0.000 3.575 85 N HA 0.141 4.866 4.740 -0.026 0.000 0.343 85 N C -2.458 173.008 175.510 -0.073 0.000 1.574 85 N CA -0.450 52.581 53.050 -0.033 0.000 0.832 85 N CB 2.592 41.080 38.487 0.001 0.000 2.151 85 N HN -0.526 7.819 8.380 -0.059 0.000 0.552 86 E N -2.579 117.590 120.200 -0.050 0.000 2.397 86 E HA 0.287 4.691 4.350 -0.113 -0.122 0.293 86 E C -1.366 175.225 176.600 -0.014 0.000 0.930 86 E CA -0.359 56.002 56.400 -0.064 0.000 0.793 86 E CB 2.283 31.948 29.700 -0.058 0.000 1.259 86 E HN 0.122 8.471 8.360 -0.019 0.000 0.406 87 L N -1.284 119.936 121.223 -0.006 0.000 2.679 87 L HA 0.568 4.956 4.340 0.079 0.000 0.238 87 L C -1.544 175.331 176.870 0.007 0.000 1.330 87 L CA -1.663 53.216 54.840 0.065 0.000 0.935 87 L CB -0.191 41.957 42.059 0.148 0.000 1.243 87 L HN 0.377 8.664 8.230 -0.033 -0.077 0.484 88 S N 0.812 116.493 115.700 -0.033 0.000 2.387 88 S HA -0.157 4.190 4.470 -0.205 0.000 0.226 88 S C 2.175 176.685 174.600 -0.151 0.000 1.026 88 S CA 3.032 61.177 58.200 -0.092 0.000 0.972 88 S CB 0.094 63.308 63.200 0.023 0.000 0.814 88 S HN -0.123 8.180 8.310 -0.011 0.000 0.477 89 T N 3.954 118.419 114.554 -0.149 0.000 2.849 89 T HA -0.253 3.983 4.350 -0.189 0.000 0.270 89 T C 1.028 175.517 174.700 -0.352 0.000 1.066 89 T CA 2.603 64.550 62.100 -0.256 0.000 1.130 89 T CB -0.138 68.529 68.868 -0.337 0.000 0.864 89 T HN 0.337 8.512 8.240 -0.109 0.000 0.481 90 F N -1.787 118.054 119.950 -0.181 0.000 2.732 90 F HA 0.174 4.598 4.527 -0.173 0.000 0.303 90 F C 0.500 176.128 175.800 -0.287 0.000 1.110 90 F CA -0.796 57.082 58.000 -0.203 0.000 1.355 90 F CB -0.813 38.073 39.000 -0.190 0.000 1.081 90 F HN -0.948 7.153 8.300 -0.062 0.162 0.565 91 R N 0.711 121.033 120.500 -0.296 0.000 2.140 91 R HA -0.567 3.102 4.340 -1.119 0.000 0.250 91 R C 1.450 177.523 176.300 -0.377 0.000 1.150 91 R CA 4.004 59.659 56.100 -0.741 0.000 0.966 91 R CB -1.348 28.429 30.300 -0.870 0.000 0.869 91 R HN 0.564 8.429 8.270 -0.270 0.243 0.445 92 N N -0.897 117.714 118.700 -0.149 0.000 2.084 92 N HA -0.300 4.435 4.740 -0.008 0.000 0.190 92 N C 1.714 177.218 175.510 -0.011 0.000 1.030 92 N CA 2.792 55.819 53.050 -0.038 0.000 0.849 92 N CB -0.906 37.573 38.487 -0.012 0.000 1.012 92 N HN -0.032 8.258 8.380 -0.138 0.008 0.423 93 E N 0.824 121.032 120.200 0.013 0.000 2.108 93 E HA -0.356 4.007 4.350 0.022 0.000 0.203 93 E C 2.505 179.101 176.600 -0.007 0.000 1.022 93 E CA 3.142 59.551 56.400 0.016 0.000 0.823 93 E CB -0.457 29.253 29.700 0.017 0.000 0.744 93 E HN -0.387 7.919 8.360 0.041 0.079 0.456 94 I N -1.307 119.240 120.570 -0.038 0.000 2.208 94 I HA -0.396 3.779 4.170 0.008 0.000 0.245 94 I C 1.938 178.089 176.117 0.056 0.000 1.097 94 I CA 3.769 65.067 61.300 -0.002 0.000 1.363 94 I CB -0.337 37.641 38.000 -0.035 0.000 1.051 94 I HN -0.498 7.585 8.210 -0.082 0.078 0.413 95 I N -0.838 119.768 120.570 0.061 0.000 2.130 95 I HA -0.476 3.766 4.170 0.120 0.000 0.234 95 I C 1.437 177.603 176.117 0.081 0.000 1.067 95 I CA 3.883 65.242 61.300 0.097 0.000 1.339 95 I CB -0.668 37.400 38.000 0.114 0.000 1.073 95 I HN -0.946 7.158 8.210 0.014 0.114 0.405 96 A N -0.014 122.845 122.820 0.066 0.000 1.929 96 A HA -0.530 3.840 4.320 0.084 0.000 0.221 96 A C 1.615 179.270 177.584 0.118 0.000 1.211 96 A CA 3.259 55.341 52.037 0.075 0.000 0.657 96 A CB -1.264 17.758 19.000 0.037 0.000 0.827 96 A HN 0.481 8.558 8.150 0.050 0.104 0.462 97 A N -1.858 121.016 122.820 0.089 0.000 1.859 97 A HA -0.447 3.951 4.320 0.130 0.000 0.218 97 A C 1.750 179.394 177.584 0.101 0.000 1.242 97 A CA 3.018 55.113 52.037 0.098 0.000 0.661 97 A CB -0.757 18.273 19.000 0.050 0.000 0.842 97 A HN -0.252 7.826 8.150 0.059 0.107 0.455 98 I N -1.042 119.572 120.570 0.073 0.000 2.087 98 I HA -0.557 3.632 4.170 0.033 0.000 0.240 98 I C 2.496 178.651 176.117 0.064 0.000 1.054 98 I CA 4.063 65.396 61.300 0.055 0.000 1.311 98 I CB -0.381 37.656 38.000 0.062 0.000 1.024 98 I HN -0.602 7.650 8.210 0.069 0.000 0.402 99 D N -0.748 119.708 120.400 0.092 0.000 2.228 99 D HA -0.298 4.389 4.640 0.078 0.000 0.203 99 D C 1.929 178.326 176.300 0.162 0.000 0.988 99 D CA 3.466 57.529 54.000 0.105 0.000 0.864 99 D CB -0.143 40.719 40.800 0.103 0.000 0.928 99 D HN 0.616 8.913 8.370 0.093 0.129 0.469 100 F N 0.240 120.194 119.950 0.007 0.000 2.399 100 F HA 0.043 4.622 4.527 0.008 -0.047 0.282 100 F C 1.336 177.136 175.800 0.001 0.000 1.027 100 F CA 1.866 59.869 58.000 0.004 0.000 1.333 100 F CB 0.991 39.990 39.000 -0.001 0.000 1.132 100 F HN 0.051 8.256 8.300 0.238 0.238 0.590 101 L N -0.353 120.781 121.223 -0.149 0.000 2.046 101 L HA -0.247 3.823 4.340 -0.449 0.000 0.208 101 L C 0.975 177.741 176.870 -0.173 0.000 1.077 101 L CA 3.551 58.246 54.840 -0.242 0.000 0.747 101 L CB 0.136 42.150 42.059 -0.074 0.000 0.896 101 L HN 0.407 8.584 8.230 0.092 0.109 0.432 102 I N -2.393 118.129 120.570 -0.081 0.000 3.265 102 I HA -0.081 4.049 4.170 -0.068 0.000 0.282 102 I C 1.133 177.221 176.117 -0.047 0.000 1.207 102 I CA 2.066 63.333 61.300 -0.055 0.000 1.449 102 I CB 0.865 38.854 38.000 -0.018 0.000 1.121 102 I HN 0.575 8.628 8.210 -0.035 0.136 0.442 103 T N -2.788 111.748 114.554 -0.032 0.000 3.075 103 T HA 0.107 4.447 4.350 -0.017 0.000 0.251 103 T C 0.983 175.680 174.700 -0.006 0.000 0.979 103 T CA 0.307 62.403 62.100 -0.007 0.000 1.033 103 T CB 2.799 71.684 68.868 0.029 0.000 1.104 103 T HN -0.439 7.700 8.240 -0.020 0.089 0.473 104 G N 3.899 112.710 108.800 0.020 0.000 2.164 104 G HA2 -0.311 3.732 3.960 0.046 0.000 0.212 104 G HA3 -0.311 3.653 3.960 0.007 0.000 0.212 104 G C -0.043 175.036 174.900 0.298 0.000 1.031 104 G CA -0.109 45.057 45.100 0.111 0.000 0.730 104 G HN -0.204 7.993 8.290 0.041 0.118 0.501 105 I N 0.000 120.722 120.570 0.253 0.000 2.984 105 I HA 0.000 4.241 4.170 0.118 0.000 0.288 105 I CA 0.000 61.398 61.300 0.163 0.000 1.566 105 I CB 0.000 38.069 38.000 0.115 0.000 1.214 105 I HN 0.000 8.227 8.210 0.230 0.121 0.494