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 2kvv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQIIFNEEW MVEKALMVRT GLGARQIESY RQGAWIEGVH FKRVSPSGEK DATA SEQUENCE TLRGTTWYNY PEINKFIRDS 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 4.460 4.480 -0.034 0.000 0.000 1 M C 0.000 176.284 176.300 -0.026 0.000 0.000 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.000 1 M CB 0.000 32.584 32.600 -0.026 0.000 0.000 2 A N 2.860 125.662 122.820 -0.030 0.000 1.861 2 A HA 0.089 4.398 4.320 -0.020 0.000 0.212 2 A C -0.484 177.082 177.584 -0.031 0.000 1.199 2 A CA 0.590 52.612 52.037 -0.026 0.000 0.613 2 A CB 0.454 19.440 19.000 -0.024 0.000 0.846 2 A HN 0.320 8.450 8.150 -0.034 0.000 0.446 3 Q N -3.136 116.636 119.800 -0.047 0.000 2.468 3 Q HA 0.072 4.384 4.340 -0.047 0.000 0.263 3 Q C -2.193 173.742 176.000 -0.108 0.000 0.979 3 Q CA -0.988 54.781 55.803 -0.057 0.000 0.932 3 Q CB 2.065 30.780 28.738 -0.039 0.000 1.462 3 Q HN -0.329 7.909 8.270 -0.054 0.000 0.403 4 I N 4.584 125.069 120.570 -0.141 0.000 2.453 4 I HA -0.005 3.987 4.170 -0.297 0.000 0.300 4 I C -0.951 174.888 176.117 -0.463 0.000 1.159 4 I CA -0.268 60.852 61.300 -0.300 0.000 1.379 4 I CB -2.105 35.733 38.000 -0.270 0.000 1.460 4 I HN 0.228 8.382 8.210 -0.094 0.000 0.601 5 I N 6.664 126.998 120.570 -0.393 0.000 2.385 5 I HA 0.015 4.066 4.170 -0.198 0.000 0.294 5 I C -0.503 175.365 176.117 -0.415 0.000 0.988 5 I CA -0.428 60.696 61.300 -0.295 0.000 1.265 5 I CB 0.867 38.804 38.000 -0.105 0.000 1.388 5 I HN -0.481 7.552 8.210 -0.296 0.000 0.480 6 F N 4.187 124.166 119.950 0.048 0.000 2.450 6 F HA 0.184 4.748 4.527 0.063 0.000 0.332 6 F C -0.236 175.614 175.800 0.084 0.000 1.093 6 F CA -1.123 56.919 58.000 0.071 0.000 1.003 6 F CB 1.889 40.942 39.000 0.089 0.000 1.151 6 F HN 0.081 8.482 8.300 0.169 0.000 0.474 7 N N 4.210 123.064 118.700 0.257 0.000 2.466 7 N HA -0.041 4.776 4.740 0.129 0.000 0.263 7 N C -0.560 175.077 175.510 0.211 0.000 1.178 7 N CA 0.258 53.403 53.050 0.158 0.000 0.983 7 N CB -0.002 38.520 38.487 0.057 0.000 1.331 7 N HN 0.451 8.987 8.380 0.261 0.000 0.500 8 E N 1.625 121.977 120.200 0.252 0.000 2.335 8 E HA -0.005 4.760 4.350 0.691 0.000 0.191 8 E C 0.113 176.905 176.600 0.320 0.000 1.077 8 E CA -0.350 56.287 56.400 0.396 0.000 1.010 8 E CB -0.062 29.808 29.700 0.284 0.000 1.141 8 E HN 0.075 8.560 8.360 0.207 0.000 0.452 9 E N 1.622 121.885 120.200 0.105 0.000 2.676 9 E HA 0.041 4.464 4.350 0.121 0.000 0.318 9 E C -1.807 174.825 176.600 0.053 0.000 1.514 9 E CA -0.791 55.653 56.400 0.073 0.000 1.667 9 E CB -2.141 27.594 29.700 0.057 0.000 1.336 9 E HN 0.520 8.804 8.360 0.040 0.100 0.492 10 W N 0.442 121.863 121.300 0.202 0.000 2.322 10 W HA 0.271 5.337 4.660 0.318 -0.215 0.307 10 W C 0.344 177.169 176.519 0.510 0.000 1.220 10 W CA -0.586 56.954 57.345 0.324 0.000 1.210 10 W CB 0.758 30.351 29.460 0.223 0.000 1.223 10 W HN -0.179 8.221 8.180 0.536 0.102 0.511 11 M N -0.081 119.910 119.600 0.651 0.000 2.470 11 M HA 0.446 5.167 4.480 0.403 0.000 0.285 11 M C -1.727 174.643 176.300 0.117 0.000 1.213 11 M CA -0.924 54.597 55.300 0.368 0.000 0.901 11 M CB 3.676 36.417 32.600 0.236 0.000 1.718 11 M HN 0.281 8.921 8.290 0.585 0.000 0.469 12 V N -2.192 117.550 119.914 -0.287 0.000 3.546 12 V HA 0.155 4.201 4.120 -0.428 -0.183 0.296 12 V C 0.565 176.709 176.094 0.082 0.000 1.082 12 V CA -1.388 60.723 62.300 -0.316 0.000 1.086 12 V CB 1.217 32.738 31.823 -0.504 0.000 1.174 12 V HN 0.115 8.077 8.190 -0.380 0.000 0.464 13 E N 1.535 121.826 120.200 0.152 0.000 2.023 13 E HA -0.528 3.945 4.350 0.204 0.000 0.196 13 E C 2.003 178.622 176.600 0.032 0.000 1.003 13 E CA 4.540 61.038 56.400 0.164 0.000 0.809 13 E CB 0.054 29.825 29.700 0.118 0.000 0.755 13 E HN 0.685 9.073 8.360 0.047 0.000 0.449 14 K N -1.632 118.767 120.400 -0.002 0.000 2.147 14 K HA -0.206 4.106 4.320 -0.014 0.000 0.205 14 K C 2.053 178.654 176.600 0.001 0.000 1.049 14 K CA 2.827 59.107 56.287 -0.012 0.000 0.936 14 K CB -0.632 31.853 32.500 -0.024 0.000 0.722 14 K HN 0.104 8.344 8.250 -0.016 0.000 0.446 15 A N -0.739 122.082 122.820 0.002 0.000 1.898 15 A HA -0.138 4.191 4.320 0.014 0.000 0.216 15 A C 2.094 179.714 177.584 0.059 0.000 1.181 15 A CA 2.601 54.651 52.037 0.021 0.000 0.620 15 A CB -0.881 18.125 19.000 0.010 0.000 0.819 15 A HN -0.137 7.990 8.150 -0.019 0.012 0.442 16 L N 0.105 121.385 121.223 0.095 0.000 2.017 16 L HA -0.235 4.218 4.340 0.188 0.000 0.208 16 L C 1.791 178.731 176.870 0.118 0.000 1.073 16 L CA 3.087 58.014 54.840 0.144 0.000 0.745 16 L CB -0.506 41.645 42.059 0.154 0.000 0.894 16 L HN 0.240 8.526 8.230 0.093 0.000 0.432 17 M N -3.293 116.342 119.600 0.057 0.000 2.202 17 M HA -0.213 4.301 4.480 0.057 0.000 0.262 17 M C 2.399 178.732 176.300 0.056 0.000 1.063 17 M CA 3.497 58.823 55.300 0.043 0.000 1.097 17 M CB -0.469 32.129 32.600 -0.002 0.000 1.382 17 M HN -0.397 7.912 8.290 0.033 0.000 0.413 18 V N -0.636 119.308 119.914 0.050 0.000 2.379 18 V HA -0.384 3.758 4.120 0.037 0.000 0.245 18 V C 1.703 177.835 176.094 0.064 0.000 1.044 18 V CA 2.854 65.180 62.300 0.044 0.000 1.036 18 V CB -0.370 31.469 31.823 0.025 0.000 0.664 18 V HN -0.882 7.226 8.190 0.044 0.109 0.453 19 R N -2.820 117.730 120.500 0.083 0.000 2.115 19 R HA -0.151 4.203 4.340 0.024 0.000 0.226 19 R C 2.221 178.694 176.300 0.288 0.000 1.100 19 R CA 2.422 58.576 56.100 0.090 0.000 0.980 19 R CB -0.050 30.238 30.300 -0.020 0.000 0.875 19 R HN -0.232 8.011 8.270 0.083 0.077 0.445 20 T N -6.837 107.890 114.554 0.289 0.000 3.039 20 T HA 0.074 4.618 4.350 0.322 0.000 0.250 20 T C 1.240 176.028 174.700 0.146 0.000 1.052 20 T CA 0.861 63.113 62.100 0.254 0.000 1.125 20 T CB 1.421 70.408 68.868 0.199 0.000 0.908 20 T HN 0.024 8.395 8.240 0.219 0.000 0.473 21 G N 1.229 110.095 108.800 0.110 0.000 2.159 21 G HA2 -0.306 3.689 3.960 0.057 0.000 0.227 21 G HA3 -0.306 3.696 3.960 0.068 0.000 0.227 21 G C -0.750 174.182 174.900 0.053 0.000 0.986 21 G CA 0.050 45.192 45.100 0.070 0.000 0.651 21 G HN -0.147 8.107 8.290 0.113 0.104 0.523 22 L N -0.984 120.275 121.223 0.061 0.000 2.448 22 L HA 0.154 4.509 4.340 0.025 0.000 0.258 22 L C -0.081 176.783 176.870 -0.011 0.000 1.104 22 L CA -0.234 54.625 54.840 0.032 0.000 0.800 22 L CB 1.716 43.812 42.059 0.062 0.000 1.241 22 L HN -0.900 7.332 8.230 0.083 0.048 0.472 23 G N -4.189 104.578 108.800 -0.054 0.000 2.511 23 G HA2 0.424 4.353 3.960 -0.051 0.000 0.318 23 G HA3 0.424 4.339 3.960 -0.074 0.000 0.318 23 G C -0.941 173.890 174.900 -0.114 0.000 1.210 23 G CA -1.655 43.401 45.100 -0.072 0.000 0.969 23 G HN -0.124 8.123 8.290 -0.072 0.000 0.484 24 A N 1.924 124.683 122.820 -0.101 0.000 1.917 24 A HA -0.418 3.824 4.320 -0.131 0.000 0.219 24 A C 1.767 179.254 177.584 -0.162 0.000 1.182 24 A CA 3.261 55.225 52.037 -0.121 0.000 0.633 24 A CB -0.296 18.652 19.000 -0.086 0.000 0.819 24 A HN 0.747 8.851 8.150 -0.077 0.000 0.448 25 R N -1.833 118.577 120.500 -0.151 0.000 2.081 25 R HA -0.277 4.185 4.340 -0.157 -0.217 0.235 25 R C 2.214 178.356 176.300 -0.263 0.000 1.131 25 R CA 3.245 59.242 56.100 -0.172 0.000 0.960 25 R CB -0.460 29.758 30.300 -0.137 0.000 0.856 25 R HN 0.265 8.452 8.270 -0.124 0.009 0.436 26 Q N -0.763 118.856 119.800 -0.302 0.000 2.119 26 Q HA -0.214 3.807 4.340 -0.532 0.000 0.201 26 Q C 2.674 178.237 176.000 -0.729 0.000 0.972 26 Q CA 2.895 58.396 55.803 -0.503 0.000 0.847 26 Q CB -0.253 28.248 28.738 -0.394 0.000 0.903 26 Q HN -0.591 7.540 8.270 -0.232 0.000 0.433 27 I N -0.562 119.717 120.570 -0.486 0.000 2.252 27 I HA -0.550 3.225 4.170 -0.659 0.000 0.245 27 I C 1.685 177.467 176.117 -0.558 0.000 1.102 27 I CA 3.817 64.784 61.300 -0.555 0.000 1.385 27 I CB -0.093 37.666 38.000 -0.403 0.000 1.064 27 I HN -0.081 7.923 8.210 -0.344 0.000 0.414 28 E N 0.020 120.001 120.200 -0.365 0.000 2.110 28 E HA -0.443 3.771 4.350 -0.227 0.000 0.193 28 E C 2.139 178.592 176.600 -0.246 0.000 0.988 28 E CA 3.203 59.451 56.400 -0.253 0.000 0.804 28 E CB -0.632 28.968 29.700 -0.166 0.000 0.745 28 E HN 0.116 8.286 8.360 -0.316 0.000 0.458 29 S N 0.435 115.947 115.700 -0.314 0.000 2.368 29 S HA -0.290 4.076 4.470 -0.173 0.000 0.225 29 S C 1.593 176.054 174.600 -0.231 0.000 1.030 29 S CA 2.764 60.798 58.200 -0.275 0.000 0.999 29 S CB -0.199 62.792 63.200 -0.348 0.000 0.844 29 S HN -0.380 7.716 8.310 -0.357 0.000 0.459 30 Y N -1.814 118.242 120.300 -0.407 0.000 2.293 30 Y HA -0.228 4.127 4.550 -0.326 0.000 0.291 30 Y C 2.709 178.398 175.900 -0.352 0.000 1.137 30 Y CA 1.822 59.592 58.100 -0.549 0.000 1.202 30 Y CB -0.458 37.209 38.460 -1.320 0.000 0.990 30 Y HN -0.581 7.226 8.280 -0.660 0.078 0.537 31 R N -2.980 117.401 120.500 -0.197 0.000 2.189 31 R HA -0.184 4.344 4.340 0.313 0.000 0.223 31 R C 1.097 177.457 176.300 0.101 0.000 1.092 31 R CA 2.263 58.402 56.100 0.065 0.000 0.989 31 R CB -0.285 30.021 30.300 0.010 0.000 0.876 31 R HN -0.177 7.785 8.270 -0.357 0.093 0.457 32 Q N -2.924 116.891 119.800 0.024 0.000 2.373 32 Q HA -0.039 4.334 4.340 0.056 0.000 0.206 32 Q C -0.101 175.935 176.000 0.061 0.000 0.942 32 Q CA 0.546 56.371 55.803 0.037 0.000 0.953 32 Q CB 0.038 28.773 28.738 -0.004 0.000 1.022 32 Q HN -0.509 7.602 8.270 -0.043 0.134 0.502 33 G N -2.087 106.770 108.800 0.094 0.000 3.121 33 G HA2 0.183 4.194 3.960 0.084 0.000 0.133 33 G HA3 0.183 4.206 3.960 0.104 0.000 0.133 33 G C -1.098 173.871 174.900 0.115 0.000 1.398 33 G CA 1.016 46.176 45.100 0.100 0.000 1.037 33 G HN -0.260 7.884 8.290 0.112 0.214 0.644 34 A N 0.390 123.273 122.820 0.106 0.000 1.970 34 A HA 0.109 4.425 4.320 -0.006 0.000 0.216 34 A C 0.720 178.499 177.584 0.325 0.000 1.170 34 A CA 0.223 52.279 52.037 0.033 0.000 0.645 34 A CB 0.736 19.393 19.000 -0.571 0.000 0.816 34 A HN -0.309 7.902 8.150 0.103 0.000 0.447 35 W N -0.926 120.391 121.300 0.028 0.000 2.659 35 W HA -0.094 4.788 4.660 0.371 0.000 0.342 35 W C -1.180 175.526 176.519 0.312 0.000 1.287 35 W CA 0.031 57.557 57.345 0.301 0.000 1.460 35 W CB -0.311 29.383 29.460 0.390 0.000 1.503 35 W HN -0.321 8.123 8.180 0.642 0.120 0.483 36 I N 3.302 123.934 120.570 0.102 0.000 2.336 36 I HA 0.162 4.328 4.170 -0.007 0.000 0.292 36 I C -0.723 174.992 176.117 -0.670 0.000 0.991 36 I CA -1.604 59.592 61.300 -0.174 0.000 1.227 36 I CB 2.036 39.865 38.000 -0.284 0.000 1.366 36 I HN -0.298 7.848 8.210 -0.107 0.000 0.466 37 E N 8.095 127.872 120.200 -0.705 0.000 2.415 37 E HA -0.466 2.609 4.350 -2.125 0.000 0.263 37 E C 0.839 177.144 176.600 -0.491 0.000 0.995 37 E CA 1.514 57.344 56.400 -0.951 0.000 0.915 37 E CB 0.222 29.755 29.700 -0.279 0.000 0.951 37 E HN 0.457 8.659 8.360 -0.265 0.000 0.449 38 G N 6.294 114.845 108.800 -0.417 0.000 2.268 38 G HA2 -0.425 3.474 3.960 -0.101 0.000 0.240 38 G HA3 -0.425 3.442 3.960 -0.153 0.000 0.240 38 G C -0.684 174.123 174.900 -0.154 0.000 1.010 38 G CA 0.416 45.404 45.100 -0.186 0.000 0.618 38 G HN 0.772 8.750 8.290 -0.519 0.000 0.516 39 V N 1.076 120.835 119.914 -0.259 0.000 2.695 39 V HA 0.016 4.072 4.120 -0.108 0.000 0.230 39 V C 0.597 176.632 176.094 -0.099 0.000 1.110 39 V CA 1.932 64.112 62.300 -0.200 0.000 1.159 39 V CB 1.141 32.760 31.823 -0.340 0.000 0.875 39 V HN -0.551 7.297 8.190 -0.401 0.101 0.502 40 H N -2.705 116.215 119.070 -0.250 0.000 2.551 40 H HA 0.138 4.545 4.556 -0.249 0.000 0.266 40 H C -0.977 174.335 175.328 -0.026 0.000 0.964 40 H CA 0.418 56.328 56.048 -0.231 0.000 1.180 40 H CB 0.746 30.276 29.762 -0.387 0.000 1.408 40 H HN -0.483 7.576 8.280 -0.369 0.000 0.563 41 F N -7.462 112.544 119.950 0.094 0.000 2.741 41 F HA 0.746 5.470 4.527 0.201 -0.076 0.313 41 F C -3.176 172.755 175.800 0.217 0.000 1.153 41 F CA -1.815 56.281 58.000 0.159 0.000 0.931 41 F CB 2.526 41.569 39.000 0.071 0.000 1.335 41 F HN -0.668 7.381 8.300 -0.349 0.042 0.460 42 K N -3.125 117.592 120.400 0.528 0.000 2.469 42 K HA 0.488 4.903 4.320 0.159 0.000 0.268 42 K C -1.903 174.877 176.600 0.300 0.000 1.027 42 K CA -1.422 55.041 56.287 0.294 0.000 0.893 42 K CB 3.864 36.467 32.500 0.171 0.000 1.460 42 K HN 0.189 8.841 8.250 0.670 0.000 0.449 43 R N -0.169 120.434 120.500 0.172 0.000 2.239 43 R HA 0.226 4.688 4.340 0.203 0.000 0.332 43 R C -0.648 175.705 176.300 0.089 0.000 0.988 43 R CA -1.451 54.741 56.100 0.154 0.000 0.859 43 R CB -0.383 29.991 30.300 0.123 0.000 1.148 43 R HN 0.300 8.633 8.270 0.106 0.000 0.482 44 V N 6.853 126.855 119.914 0.148 0.000 2.311 44 V HA 0.130 4.229 4.120 -0.035 0.000 0.275 44 V C -1.482 174.679 176.094 0.112 0.000 1.022 44 V CA -0.635 61.702 62.300 0.063 0.000 0.830 44 V CB 0.919 32.708 31.823 -0.055 0.000 1.012 44 V HN 0.797 9.149 8.190 0.270 0.000 0.452 45 S N 8.578 124.305 115.700 0.045 0.000 2.586 45 S HA 0.248 4.761 4.470 0.071 0.000 0.274 45 S C -0.935 173.686 174.600 0.035 0.000 1.281 45 S CA -1.838 56.390 58.200 0.047 0.000 1.035 45 S CB 0.122 63.337 63.200 0.024 0.000 0.962 45 S HN 0.252 8.567 8.310 0.007 0.000 0.512 46 P HA 0.104 4.544 4.420 0.034 0.000 0.269 46 P C -1.702 175.604 177.300 0.010 0.000 1.461 46 P CA 0.920 64.039 63.100 0.032 0.000 0.809 46 P CB 0.015 31.739 31.700 0.040 0.000 1.503 47 S N -2.796 112.903 115.700 -0.000 0.000 2.727 47 S HA 0.109 4.572 4.470 -0.013 0.000 0.278 47 S C 0.113 174.701 174.600 -0.021 0.000 1.186 47 S CA -1.467 56.727 58.200 -0.010 0.000 0.836 47 S CB 1.615 64.813 63.200 -0.003 0.000 1.186 47 S HN -0.830 7.327 8.310 0.001 0.153 0.499 48 G N -0.883 107.904 108.800 -0.023 0.000 2.662 48 G HA2 0.200 4.136 3.960 -0.040 0.000 0.212 48 G HA3 0.200 4.142 3.960 -0.031 0.000 0.212 48 G C 0.415 175.301 174.900 -0.023 0.000 1.141 48 G CA 0.005 45.087 45.100 -0.030 0.000 0.797 48 G HN 0.138 8.417 8.290 -0.019 0.000 0.531 49 E N 0.073 120.264 120.200 -0.015 0.000 2.330 49 E HA 0.172 4.514 4.350 -0.013 0.000 0.256 49 E C -0.664 175.933 176.600 -0.005 0.000 1.146 49 E CA -1.023 55.371 56.400 -0.010 0.000 0.945 49 E CB 1.283 30.979 29.700 -0.007 0.000 1.182 49 E HN -0.609 7.743 8.360 -0.012 0.000 0.480 50 K N 0.284 120.683 120.400 -0.001 0.000 2.363 50 K HA -0.063 4.260 4.320 0.005 0.000 0.289 50 K C -0.458 176.148 176.600 0.009 0.000 1.063 50 K CA 0.522 56.812 56.287 0.005 0.000 0.967 50 K CB -0.743 31.760 32.500 0.005 0.000 0.987 50 K HN 0.121 8.369 8.250 -0.003 0.000 0.473 51 T N -0.443 114.120 114.554 0.014 0.000 2.893 51 T HA 0.231 4.591 4.350 0.015 0.000 0.293 51 T C 0.588 175.304 174.700 0.026 0.000 1.027 51 T CA -1.622 60.488 62.100 0.018 0.000 0.988 51 T CB 2.887 71.765 68.868 0.018 0.000 1.043 51 T HN -0.110 8.139 8.240 0.016 0.000 0.461 52 L N 1.033 122.271 121.223 0.025 0.000 2.554 52 L HA 0.015 4.377 4.340 0.036 0.000 0.226 52 L C 0.352 177.241 176.870 0.031 0.000 1.137 52 L CA 0.372 55.230 54.840 0.030 0.000 0.863 52 L CB -0.789 41.285 42.059 0.026 0.000 0.985 52 L HN 0.458 8.701 8.230 0.021 0.000 0.451 53 R N -2.881 117.636 120.500 0.029 0.000 2.319 53 R HA 0.023 4.379 4.340 0.026 0.000 0.204 53 R C 0.286 176.611 176.300 0.042 0.000 0.954 53 R CA -0.997 55.121 56.100 0.030 0.000 1.066 53 R CB -1.076 29.240 30.300 0.025 0.000 0.991 53 R HN -0.084 8.142 8.270 0.026 0.060 0.486 54 G N -0.128 108.702 108.800 0.050 0.000 2.346 54 G HA2 -0.006 4.076 3.960 0.077 0.000 0.275 54 G HA3 -0.006 3.996 3.960 0.070 0.000 0.275 54 G C -1.252 173.699 174.900 0.086 0.000 1.190 54 G CA -0.323 44.820 45.100 0.071 0.000 1.015 54 G HN -0.752 7.458 8.290 0.045 0.107 0.441 55 T N 7.244 121.867 114.554 0.116 0.000 2.916 55 T HA -0.083 4.271 4.350 0.006 0.000 0.303 55 T C -0.618 174.151 174.700 0.114 0.000 1.025 55 T CA 0.769 62.914 62.100 0.075 0.000 1.142 55 T CB 1.018 69.931 68.868 0.074 0.000 0.947 55 T HN -0.184 8.140 8.240 0.140 0.000 0.544 56 T N 8.059 122.573 114.554 -0.067 0.000 2.728 56 T HA 0.407 4.992 4.350 0.101 -0.173 0.296 56 T C -0.386 174.107 174.700 -0.346 0.000 0.940 56 T CA 1.029 63.047 62.100 -0.137 0.000 1.013 56 T CB 0.698 69.348 68.868 -0.364 0.000 0.912 56 T HN 0.333 8.501 8.240 -0.120 0.000 0.484 57 W N 7.381 128.597 121.300 -0.140 0.000 2.349 57 W HA 0.225 5.029 4.660 0.007 -0.139 0.309 57 W C -1.169 175.412 176.519 0.103 0.000 1.083 57 W CA -1.311 56.061 57.345 0.045 0.000 1.224 57 W CB 0.538 30.161 29.460 0.271 0.000 1.256 57 W HN 0.111 8.570 8.180 0.465 0.000 0.461 58 Y N 1.784 122.337 120.300 0.421 0.000 2.376 58 Y HA 0.151 4.891 4.550 0.316 0.000 0.325 58 Y C 0.323 176.245 175.900 0.036 0.000 1.199 58 Y CA -0.981 57.263 58.100 0.238 0.000 1.206 58 Y CB 1.546 40.099 38.460 0.156 0.000 1.229 58 Y HN 0.925 9.317 8.280 0.350 0.099 0.480 59 N N 1.936 120.598 118.700 -0.064 0.000 2.420 59 N HA 0.168 4.739 4.740 -0.506 -0.135 0.249 59 N C -0.009 175.402 175.510 -0.165 0.000 1.033 59 N CA 0.079 52.919 53.050 -0.350 0.000 0.944 59 N CB 0.859 39.029 38.487 -0.529 0.000 1.113 59 N HN 0.163 8.545 8.380 0.004 0.000 0.502 60 Y N 8.851 129.046 120.300 -0.174 0.000 2.097 60 Y HA -0.232 4.279 4.550 -0.064 0.000 0.282 60 Y C -1.367 174.451 175.900 -0.136 0.000 1.152 60 Y CA 5.956 63.996 58.100 -0.101 0.000 1.136 60 Y CB -1.737 36.699 38.460 -0.040 0.000 0.975 60 Y HN 0.094 8.406 8.280 0.053 0.000 0.498 61 P HA -0.241 4.082 4.420 -0.160 0.000 0.215 61 P C 1.670 178.819 177.300 -0.251 0.000 1.153 61 P CA 3.175 66.178 63.100 -0.162 0.000 0.853 61 P CB -0.769 30.880 31.700 -0.084 0.000 0.788 62 E N -2.021 117.993 120.200 -0.311 0.000 2.077 62 E HA -0.277 3.871 4.350 -0.337 0.000 0.193 62 E C 2.417 178.653 176.600 -0.607 0.000 0.989 62 E CA 2.947 59.070 56.400 -0.462 0.000 0.800 62 E CB -0.967 28.400 29.700 -0.554 0.000 0.746 62 E HN 0.144 8.330 8.360 -0.290 0.000 0.452 63 I N 0.001 120.227 120.570 -0.573 0.000 2.202 63 I HA -0.489 3.289 4.170 -0.653 0.000 0.242 63 I C 1.764 177.736 176.117 -0.242 0.000 1.091 63 I CA 4.488 65.505 61.300 -0.470 0.000 1.368 63 I CB -0.242 37.568 38.000 -0.317 0.000 1.058 63 I HN -0.188 7.726 8.210 -0.493 0.000 0.410 64 N N -0.544 117.939 118.700 -0.362 0.000 2.205 64 N HA -0.311 4.287 4.740 -0.236 0.000 0.186 64 N C 2.235 177.637 175.510 -0.180 0.000 1.015 64 N CA 3.164 56.033 53.050 -0.302 0.000 0.862 64 N CB -0.727 37.495 38.487 -0.441 0.000 0.986 64 N HN 0.189 8.269 8.380 -0.499 0.000 0.429 65 K N 0.309 120.602 120.400 -0.178 0.000 2.057 65 K HA -0.247 4.017 4.320 -0.095 0.000 0.206 65 K C 2.019 178.583 176.600 -0.060 0.000 1.050 65 K CA 2.514 58.735 56.287 -0.110 0.000 0.935 65 K CB -0.243 32.191 32.500 -0.110 0.000 0.715 65 K HN -0.518 7.491 8.250 -0.238 0.099 0.439 66 F N 0.307 120.131 119.950 -0.211 0.000 2.075 66 F HA -0.291 4.177 4.527 -0.098 0.000 0.297 66 F C 2.312 178.047 175.800 -0.109 0.000 1.113 66 F CA 3.065 60.976 58.000 -0.148 0.000 1.218 66 F CB 0.308 39.200 39.000 -0.180 0.000 0.984 66 F HN -0.592 7.599 8.300 -0.049 0.080 0.472 67 I N -0.827 119.644 120.570 -0.165 0.000 2.315 67 I HA -0.605 3.364 4.170 -0.334 0.000 0.251 67 I C 1.547 177.538 176.117 -0.210 0.000 1.125 67 I CA 3.902 65.076 61.300 -0.210 0.000 1.392 67 I CB -0.683 37.292 38.000 -0.042 0.000 1.065 67 I HN 0.412 8.650 8.210 0.046 0.000 0.424 68 R N -0.437 119.969 120.500 -0.157 0.000 2.139 68 R HA -0.507 3.787 4.340 -0.076 0.000 0.243 68 R C 1.238 177.472 176.300 -0.111 0.000 1.145 68 R CA 3.504 59.541 56.100 -0.104 0.000 0.976 68 R CB -0.690 29.565 30.300 -0.075 0.000 0.866 68 R HN -0.262 7.905 8.270 -0.140 0.019 0.449 69 D N -2.169 118.113 120.400 -0.197 0.000 2.123 69 D HA -0.230 4.401 4.640 -0.015 0.000 0.196 69 D C 1.319 177.470 176.300 -0.249 0.000 0.992 69 D CA 3.600 57.487 54.000 -0.189 0.000 0.833 69 D CB 0.014 40.623 40.800 -0.318 0.000 0.954 69 D HN -0.147 7.911 8.370 -0.279 0.145 0.455 70 S N -0.782 114.765 115.700 -0.255 0.000 2.387 70 S HA -0.241 4.120 4.470 -0.181 0.000 0.226 70 S C 1.815 176.374 174.600 -0.069 0.000 1.026 70 S CA 2.369 60.469 58.200 -0.167 0.000 0.972 70 S CB 0.258 63.373 63.200 -0.142 0.000 0.814 70 S HN -0.490 7.538 8.310 -0.315 0.093 0.477 71 L N -0.208 120.985 121.223 -0.051 0.000 2.056 71 L HA -0.207 4.147 4.340 0.023 0.000 0.207 71 L C 1.343 178.267 176.870 0.091 0.000 1.078 71 L CA 2.520 57.369 54.840 0.015 0.000 0.749 71 L CB 0.276 42.335 42.059 0.000 0.000 0.901 71 L HN -0.788 7.390 8.230 -0.088 0.000 0.433 72 E N -1.346 118.879 120.200 0.041 0.000 2.467 72 E HA -0.002 4.389 4.350 0.069 0.000 0.321 72 E C -1.061 175.537 176.600 -0.002 0.000 1.388 72 E CA -1.389 55.048 56.400 0.061 0.000 1.508 72 E CB -2.593 27.168 29.700 0.101 0.000 1.250 72 E HN 0.065 8.312 8.360 -0.006 0.109 0.500 73 H N 0.659 119.702 119.070 -0.044 0.000 3.257 73 H HA -0.293 4.153 4.556 -0.184 0.000 0.256 73 H C -1.062 174.271 175.328 0.010 0.000 0.885 73 H CA 0.425 56.425 56.048 -0.079 0.000 1.406 73 H CB -0.530 29.218 29.762 -0.023 0.000 1.506 73 H HN -0.439 7.990 8.280 0.367 0.072 0.527 74 H N 3.152 122.253 119.070 0.051 0.000 2.667 74 H HA 0.113 4.671 4.556 0.004 0.000 0.353 74 H C -1.122 174.307 175.328 0.168 0.000 1.072 74 H CA -1.623 54.457 56.048 0.054 0.000 1.214 74 H CB 1.649 31.418 29.762 0.012 0.000 1.600 74 H HN -0.219 7.731 8.280 -0.549 0.000 0.527 75 H N 7.308 126.477 119.070 0.165 0.000 3.412 75 H HA -0.008 4.554 4.556 0.010 0.000 0.240 75 H C -0.597 174.801 175.328 0.116 0.000 1.213 75 H CA 0.762 56.858 56.048 0.080 0.000 1.497 75 H CB -0.870 28.922 29.762 0.049 0.000 1.619 75 H HN 0.595 9.066 8.280 0.319 0.000 0.508 76 H N 4.861 123.887 119.070 -0.074 0.000 2.520 76 H HA -0.071 4.511 4.556 0.043 0.000 0.279 76 H C -0.803 174.419 175.328 -0.176 0.000 0.990 76 H CA -0.032 56.004 56.048 -0.020 0.000 1.288 76 H CB 0.404 30.231 29.762 0.108 0.000 1.446 76 H HN -0.092 8.028 8.280 -0.266 0.000 0.538 77 H N 1.810 120.339 119.070 -0.902 0.000 2.541 77 H HA 0.159 4.379 4.556 -0.560 0.000 0.316 77 H C -0.937 173.996 175.328 -0.657 0.000 1.043 77 H CA -1.180 54.450 56.048 -0.697 0.000 1.232 77 H CB 0.819 30.225 29.762 -0.593 0.000 1.406 77 H HN -0.363 7.246 8.280 -1.118 0.000 0.469 78 H N 0.000 118.762 119.070 -0.513 0.000 2.539 78 H HA 0.000 4.643 4.556 0.144 0.000 0.296 78 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 78 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 78 H HN 0.000 7.420 8.280 -1.433 0.000 0.496