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 1c17_1_L DATA FIRST_RESID 1 DATA SEQUENCE MENLNMDLLY MAAAVMMGLA AIGAAIGIGI LGGKFLEGAA RQPDLIPLLR DATA SEQUENCE TQFFIVMGLV DAIPMIAVGL GLYVMFAVA 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 4.458 4.480 -0.036 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N -0.292 119.884 120.200 -0.040 0.000 2.169 2 E HA -0.348 3.968 4.350 -0.057 0.000 0.202 2 E C 1.211 177.775 176.600 -0.060 0.000 1.016 2 E CA 3.315 59.687 56.400 -0.047 0.000 0.817 2 E CB -1.484 28.199 29.700 -0.029 0.000 0.736 2 E HN 0.577 8.918 8.360 -0.031 0.000 0.462 3 N N -1.059 117.614 118.700 -0.045 0.000 2.022 3 N HA -0.244 4.474 4.740 -0.038 0.000 0.194 3 N C 1.972 177.441 175.510 -0.069 0.000 1.057 3 N CA 2.954 55.978 53.050 -0.043 0.000 0.849 3 N CB -1.218 37.255 38.487 -0.023 0.000 1.044 3 N HN 0.164 8.505 8.380 -0.034 0.019 0.424 4 L N -1.481 119.706 121.223 -0.060 0.000 2.353 4 L HA -0.183 4.320 4.340 -0.063 -0.201 0.220 4 L C 2.935 179.742 176.870 -0.105 0.000 1.133 4 L CA 2.113 56.912 54.840 -0.068 0.000 0.798 4 L CB -0.899 41.132 42.059 -0.047 0.000 0.922 4 L HN -0.172 8.030 8.230 -0.046 0.000 0.445 5 N N 1.104 119.735 118.700 -0.116 0.000 2.047 5 N HA -0.279 4.385 4.740 -0.126 0.000 0.193 5 N C 1.892 177.248 175.510 -0.257 0.000 1.055 5 N CA 3.362 56.325 53.050 -0.146 0.000 0.847 5 N CB 0.065 38.482 38.487 -0.116 0.000 1.038 5 N HN 0.450 8.538 8.380 -0.094 0.236 0.427 6 M N -2.409 116.998 119.600 -0.321 0.000 2.202 6 M HA -0.348 3.700 4.480 -0.720 0.000 0.262 6 M C 1.816 177.531 176.300 -0.974 0.000 1.063 6 M CA 3.958 58.854 55.300 -0.672 0.000 1.097 6 M CB -0.365 31.971 32.600 -0.439 0.000 1.382 6 M HN -0.090 8.068 8.290 -0.219 0.000 0.413 7 D N 0.640 120.785 120.400 -0.426 0.000 2.103 7 D HA -0.244 4.297 4.640 -0.164 0.000 0.199 7 D C 1.934 178.139 176.300 -0.158 0.000 0.978 7 D CA 3.072 56.943 54.000 -0.214 0.000 0.829 7 D CB 0.249 41.009 40.800 -0.066 0.000 0.981 7 D HN -0.095 8.091 8.370 -0.279 0.016 0.464 8 L N -0.278 120.854 121.223 -0.153 0.000 2.046 8 L HA -0.324 3.984 4.340 -0.054 0.000 0.208 8 L C 2.614 179.418 176.870 -0.110 0.000 1.077 8 L CA 2.645 57.426 54.840 -0.098 0.000 0.747 8 L CB -0.334 41.674 42.059 -0.085 0.000 0.896 8 L HN 0.040 8.043 8.230 -0.165 0.128 0.432 9 L N -1.118 119.983 121.223 -0.204 0.000 1.970 9 L HA -0.427 3.833 4.340 -0.133 0.000 0.212 9 L C 1.402 178.225 176.870 -0.078 0.000 1.071 9 L CA 3.334 58.059 54.840 -0.191 0.000 0.751 9 L CB -0.574 41.308 42.059 -0.295 0.000 0.889 9 L HN 0.511 8.467 8.230 -0.270 0.112 0.432 10 Y N -3.263 116.998 120.300 -0.065 0.000 2.053 10 Y HA -0.489 4.045 4.550 -0.027 0.000 0.277 10 Y C 2.637 178.550 175.900 0.022 0.000 1.159 10 Y CA 2.301 60.404 58.100 0.005 0.000 1.125 10 Y CB -1.189 37.325 38.460 0.090 0.000 0.969 10 Y HN -0.425 7.547 8.280 -0.513 0.000 0.492 11 M N -1.132 118.576 119.600 0.180 0.000 2.260 11 M HA -0.548 4.005 4.480 0.121 0.000 0.261 11 M C 1.855 178.193 176.300 0.063 0.000 1.066 11 M CA 3.142 58.504 55.300 0.104 0.000 1.082 11 M CB -0.330 32.306 32.600 0.061 0.000 1.388 11 M HN -0.113 8.271 8.290 0.158 0.000 0.419 12 A N -0.887 121.955 122.820 0.037 0.000 1.855 12 A HA -0.353 3.974 4.320 0.011 0.000 0.215 12 A C 1.547 179.150 177.584 0.031 0.000 1.191 12 A CA 3.194 55.239 52.037 0.014 0.000 0.613 12 A CB -1.301 17.687 19.000 -0.020 0.000 0.829 12 A HN 0.169 8.168 8.150 0.028 0.168 0.442 13 A N -1.955 120.893 122.820 0.047 0.000 1.940 13 A HA -0.337 4.011 4.320 0.048 0.000 0.219 13 A C 2.120 179.752 177.584 0.080 0.000 1.176 13 A CA 2.924 55.003 52.037 0.070 0.000 0.631 13 A CB -0.760 18.312 19.000 0.121 0.000 0.814 13 A HN -0.157 7.948 8.150 0.048 0.075 0.446 14 A N -1.821 121.053 122.820 0.089 0.000 1.898 14 A HA -0.187 4.176 4.320 0.071 0.000 0.214 14 A C 2.289 179.903 177.584 0.049 0.000 1.183 14 A CA 2.690 54.770 52.037 0.072 0.000 0.622 14 A CB -0.389 18.659 19.000 0.079 0.000 0.824 14 A HN -0.346 7.772 8.150 0.104 0.095 0.444 15 V N -0.114 119.826 119.914 0.043 0.000 2.379 15 V HA -0.513 3.624 4.120 0.028 0.000 0.245 15 V C 2.308 178.417 176.094 0.024 0.000 1.044 15 V CA 4.470 66.787 62.300 0.030 0.000 1.036 15 V CB 0.022 31.859 31.823 0.024 0.000 0.664 15 V HN 0.458 8.561 8.190 0.049 0.117 0.453 16 M N -0.209 119.405 119.600 0.024 0.000 2.077 16 M HA -0.302 4.186 4.480 0.014 0.000 0.261 16 M C 2.169 178.482 176.300 0.022 0.000 1.070 16 M CA 2.848 58.159 55.300 0.019 0.000 1.125 16 M CB -0.529 32.080 32.600 0.016 0.000 1.339 16 M HN 0.636 8.821 8.290 0.028 0.122 0.409 17 M N -2.564 117.054 119.600 0.031 0.000 2.132 17 M HA -0.167 4.328 4.480 0.025 0.000 0.263 17 M C 2.623 178.939 176.300 0.026 0.000 1.065 17 M CA 2.339 57.658 55.300 0.031 0.000 1.122 17 M CB -1.175 31.452 32.600 0.044 0.000 1.365 17 M HN 0.051 8.249 8.290 0.038 0.115 0.411 18 G N -1.783 107.034 108.800 0.028 0.000 2.422 18 G HA2 -0.229 3.744 3.960 0.022 0.000 0.218 18 G HA3 -0.229 3.797 3.960 0.025 -0.052 0.218 18 G C 1.267 176.178 174.900 0.018 0.000 1.140 18 G CA 1.971 47.085 45.100 0.023 0.000 0.775 18 G HN 0.142 8.342 8.290 0.033 0.110 0.545 19 L N 0.162 121.395 121.223 0.017 0.000 2.044 19 L HA -0.014 4.334 4.340 0.012 0.000 0.205 19 L C 1.692 178.568 176.870 0.010 0.000 1.075 19 L CA 2.758 57.606 54.840 0.013 0.000 0.747 19 L CB -1.011 41.055 42.059 0.012 0.000 0.903 19 L HN -0.316 7.812 8.230 0.020 0.114 0.435 20 A N -1.200 121.626 122.820 0.010 0.000 1.930 20 A HA -0.191 4.131 4.320 0.004 0.000 0.215 20 A C 1.824 179.411 177.584 0.005 0.000 1.176 20 A CA 2.726 54.767 52.037 0.006 0.000 0.632 20 A CB -0.900 18.103 19.000 0.005 0.000 0.819 20 A HN 0.556 8.602 8.150 0.012 0.111 0.445 21 A N -0.767 122.058 122.820 0.008 0.000 1.902 21 A HA -0.316 4.005 4.320 0.002 0.000 0.217 21 A C 1.638 179.225 177.584 0.006 0.000 1.181 21 A CA 3.082 55.123 52.037 0.007 0.000 0.623 21 A CB -0.563 18.444 19.000 0.011 0.000 0.818 21 A HN 0.487 8.526 8.150 0.012 0.118 0.443 22 I N -1.495 119.081 120.570 0.009 0.000 2.202 22 I HA -0.401 3.776 4.170 0.011 0.000 0.242 22 I C 1.857 177.979 176.117 0.008 0.000 1.091 22 I CA 2.203 63.509 61.300 0.010 0.000 1.368 22 I CB -0.429 37.578 38.000 0.012 0.000 1.058 22 I HN -0.264 7.846 8.210 0.011 0.106 0.410 23 G N -1.367 107.436 108.800 0.006 0.000 2.469 23 G HA2 -0.415 3.548 3.960 0.005 0.000 0.219 23 G HA3 -0.415 3.546 3.960 0.002 0.000 0.219 23 G C 0.604 175.504 174.900 0.000 0.000 1.150 23 G CA 2.288 47.390 45.100 0.003 0.000 0.763 23 G HN -0.096 8.198 8.290 0.006 0.000 0.561 24 A N 2.090 124.908 122.820 -0.003 0.000 1.834 24 A HA -0.283 4.028 4.320 -0.015 0.000 0.216 24 A C 1.744 179.323 177.584 -0.007 0.000 1.203 24 A CA 2.972 55.003 52.037 -0.010 0.000 0.621 24 A CB -0.735 18.257 19.000 -0.014 0.000 0.841 24 A HN 0.149 8.099 8.150 -0.001 0.199 0.446 25 A N -1.177 121.643 122.820 -0.001 0.000 1.884 25 A HA -0.445 3.876 4.320 0.001 0.000 0.219 25 A C 2.072 179.667 177.584 0.019 0.000 1.197 25 A CA 3.058 55.099 52.037 0.007 0.000 0.637 25 A CB -0.603 18.405 19.000 0.013 0.000 0.827 25 A HN -0.036 8.114 8.150 -0.001 0.000 0.450 26 I N -2.582 117.998 120.570 0.017 0.000 2.091 26 I HA -0.655 3.531 4.170 0.026 0.000 0.239 26 I C 2.157 178.288 176.117 0.023 0.000 1.061 26 I CA 3.817 65.129 61.300 0.021 0.000 1.317 26 I CB -0.559 37.450 38.000 0.016 0.000 1.031 26 I HN 0.307 8.525 8.210 0.013 0.000 0.401 27 G N -0.474 108.334 108.800 0.013 0.000 2.476 27 G HA2 -0.402 3.567 3.960 0.014 0.000 0.218 27 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.218 27 G C 1.225 176.138 174.900 0.021 0.000 1.164 27 G CA 2.148 47.255 45.100 0.011 0.000 0.768 27 G HN -0.185 8.109 8.290 0.008 0.000 0.560 28 I N 2.475 123.056 120.570 0.018 0.000 2.194 28 I HA -0.477 3.709 4.170 0.026 0.000 0.246 28 I C 1.473 177.660 176.117 0.117 0.000 1.093 28 I CA 1.923 63.249 61.300 0.043 0.000 1.355 28 I CB -0.298 37.701 38.000 -0.002 0.000 1.046 28 I HN 0.050 8.263 8.210 0.005 0.000 0.413 29 G N -1.797 107.058 108.800 0.092 0.000 2.402 29 G HA2 -0.280 3.756 3.960 0.126 0.000 0.216 29 G HA3 -0.280 3.727 3.960 0.072 -0.004 0.216 29 G C 2.022 176.965 174.900 0.070 0.000 1.162 29 G CA 2.080 47.236 45.100 0.093 0.000 0.777 29 G HN -0.142 8.098 8.290 0.063 0.087 0.539 30 I N 3.063 123.664 120.570 0.053 0.000 2.086 30 I HA -0.283 3.911 4.170 0.039 0.000 0.233 30 I C 1.674 177.824 176.117 0.056 0.000 1.060 30 I CA 2.123 63.449 61.300 0.043 0.000 1.326 30 I CB -1.120 36.897 38.000 0.030 0.000 1.067 30 I HN 0.452 8.483 8.210 0.046 0.207 0.398 31 L N -0.778 120.476 121.223 0.051 0.000 2.083 31 L HA -0.234 4.148 4.340 0.070 0.000 0.209 31 L C 2.160 179.104 176.870 0.123 0.000 1.083 31 L CA 3.096 57.972 54.840 0.060 0.000 0.752 31 L CB -0.747 41.312 42.059 -0.001 0.000 0.899 31 L HN 0.453 8.606 8.230 0.036 0.098 0.433 32 G N -2.397 106.483 108.800 0.133 0.000 2.446 32 G HA2 -0.399 3.724 3.960 0.272 0.000 0.217 32 G HA3 -0.399 3.865 3.960 0.257 -0.150 0.217 32 G C 1.063 176.048 174.900 0.142 0.000 1.168 32 G CA 2.329 47.554 45.100 0.208 0.000 0.771 32 G HN 0.044 8.284 8.290 0.108 0.114 0.551 33 G N 1.714 110.565 108.800 0.085 0.000 2.480 33 G HA2 -0.383 3.575 3.960 -0.004 0.000 0.216 33 G HA3 -0.383 3.594 3.960 0.028 0.000 0.216 33 G C 0.993 175.921 174.900 0.047 0.000 1.200 33 G CA 1.633 46.754 45.100 0.036 0.000 0.782 33 G HN -0.258 7.979 8.290 0.088 0.105 0.554 34 K N 2.147 122.590 120.400 0.072 0.000 2.009 34 K HA -0.407 3.935 4.320 0.036 0.000 0.210 34 K C 1.957 178.619 176.600 0.103 0.000 1.049 34 K CA 2.740 59.070 56.287 0.072 0.000 0.929 34 K CB -0.476 32.072 32.500 0.080 0.000 0.714 34 K HN -0.507 7.788 8.250 0.075 0.000 0.440 35 F N 1.761 121.708 119.950 -0.005 0.000 2.065 35 F HA -0.412 4.113 4.527 -0.003 0.000 0.298 35 F C 1.789 177.577 175.800 -0.020 0.000 1.112 35 F CA 2.598 60.595 58.000 -0.004 0.000 1.212 35 F CB -0.039 38.968 39.000 0.012 0.000 0.975 35 F HN 0.190 8.548 8.300 0.284 0.113 0.476 36 L N -0.571 120.658 121.223 0.010 0.000 1.997 36 L HA -0.568 3.665 4.340 -0.178 0.000 0.216 36 L C 1.683 178.457 176.870 -0.160 0.000 1.074 36 L CA 4.149 58.917 54.840 -0.120 0.000 0.763 36 L CB -0.428 41.578 42.059 -0.088 0.000 0.890 36 L HN 0.433 8.653 8.230 0.169 0.111 0.434 37 E N -2.689 117.452 120.200 -0.098 0.000 2.070 37 E HA -0.422 3.877 4.350 -0.085 0.000 0.197 37 E C 2.898 179.425 176.600 -0.121 0.000 1.004 37 E CA 3.049 59.396 56.400 -0.089 0.000 0.805 37 E CB -0.779 28.892 29.700 -0.049 0.000 0.744 37 E HN -0.125 8.203 8.360 -0.054 0.000 0.451 38 G N -1.278 107.428 108.800 -0.157 0.000 2.454 38 G HA2 -0.210 3.677 3.960 -0.121 0.000 0.214 38 G HA3 -0.210 3.644 3.960 -0.177 0.000 0.214 38 G C 0.981 175.718 174.900 -0.271 0.000 1.217 38 G CA 1.220 46.210 45.100 -0.182 0.000 0.799 38 G HN -0.083 8.039 8.290 -0.142 0.083 0.538 39 A N 2.502 125.016 122.820 -0.510 0.000 2.032 39 A HA -0.083 4.272 4.320 -0.416 -0.285 0.221 39 A C 0.894 178.310 177.584 -0.281 0.000 1.165 39 A CA 2.517 54.241 52.037 -0.522 0.000 0.645 39 A CB -0.452 17.980 19.000 -0.947 0.000 0.807 39 A HN 0.420 8.048 8.150 -0.709 0.097 0.453 40 A N -3.377 119.304 122.820 -0.232 0.000 1.943 40 A HA -0.143 4.099 4.320 -0.130 0.000 0.213 40 A C 1.583 179.102 177.584 -0.110 0.000 1.181 40 A CA 1.512 53.462 52.037 -0.146 0.000 0.653 40 A CB -0.352 18.572 19.000 -0.128 0.000 0.833 40 A HN 0.025 7.885 8.150 -0.260 0.135 0.451 41 R N -0.962 119.472 120.500 -0.110 0.000 2.127 41 R HA -0.312 3.989 4.340 -0.066 0.000 0.238 41 R C 1.066 177.323 176.300 -0.071 0.000 1.134 41 R CA 1.917 57.969 56.100 -0.079 0.000 0.975 41 R CB 0.014 30.270 30.300 -0.073 0.000 0.865 41 R HN -0.335 7.663 8.270 -0.133 0.192 0.447 42 Q N -2.384 117.364 119.800 -0.087 0.000 2.539 42 Q HA -0.105 4.201 4.340 -0.058 0.000 0.268 42 Q C -0.399 175.570 176.000 -0.053 0.000 1.109 42 Q CA 0.125 55.886 55.803 -0.070 0.000 0.968 42 Q CB -0.424 28.264 28.738 -0.084 0.000 1.309 42 Q HN -0.594 7.585 8.270 -0.115 0.022 0.497 43 P HA -0.205 4.199 4.420 -0.027 0.000 0.212 43 P C -0.725 176.558 177.300 -0.029 0.000 1.174 43 P CA 1.894 64.976 63.100 -0.029 0.000 0.934 43 P CB 0.253 31.940 31.700 -0.022 0.000 0.791 44 D N -4.505 115.879 120.400 -0.027 0.000 3.060 44 D HA 0.065 4.690 4.640 -0.026 0.000 0.326 44 D C -1.469 174.818 176.300 -0.023 0.000 1.253 44 D CA 0.054 54.041 54.000 -0.023 0.000 0.737 44 D CB -0.721 40.071 40.800 -0.013 0.000 1.260 44 D HN -0.002 8.352 8.370 -0.027 0.000 0.542 45 L N -0.421 120.778 121.223 -0.040 0.000 2.857 45 L HA 0.206 4.534 4.340 -0.020 0.000 0.249 45 L C 0.920 177.759 176.870 -0.051 0.000 1.172 45 L CA -0.254 54.560 54.840 -0.042 0.000 0.980 45 L CB 0.337 42.357 42.059 -0.066 0.000 1.299 45 L HN -0.198 8.002 8.230 -0.051 0.000 0.535 46 I N 0.513 121.054 120.570 -0.048 0.000 2.113 46 I HA -0.386 3.739 4.170 -0.074 0.000 0.242 46 I C -0.356 175.745 176.117 -0.028 0.000 1.064 46 I CA 5.283 66.553 61.300 -0.050 0.000 1.320 46 I CB -2.924 35.053 38.000 -0.038 0.000 1.028 46 I HN 0.146 8.261 8.210 -0.042 0.070 0.406 47 P HA -0.199 4.245 4.420 0.041 0.000 0.218 47 P C 1.496 178.825 177.300 0.048 0.000 1.149 47 P CA 2.780 65.900 63.100 0.032 0.000 0.817 47 P CB -0.485 31.239 31.700 0.040 0.000 0.785 48 L N -1.689 119.553 121.223 0.032 0.000 2.079 48 L HA -0.324 4.066 4.340 0.084 0.000 0.210 48 L C 1.629 178.545 176.870 0.076 0.000 1.081 48 L CA 2.987 57.862 54.840 0.058 0.000 0.752 48 L CB -0.318 41.759 42.059 0.030 0.000 0.896 48 L HN -0.851 7.242 8.230 0.010 0.143 0.433 49 L N -2.006 119.224 121.223 0.010 0.000 1.965 49 L HA -0.645 3.719 4.340 0.040 0.000 0.226 49 L C 2.324 179.196 176.870 0.003 0.000 1.083 49 L CA 3.569 58.406 54.840 -0.004 0.000 0.790 49 L CB -0.968 41.035 42.059 -0.094 0.000 0.898 49 L HN -0.183 7.912 8.230 -0.025 0.120 0.439 50 R N -3.170 117.290 120.500 -0.067 0.000 2.070 50 R HA -0.340 3.763 4.340 -0.396 0.000 0.233 50 R C 2.623 178.809 176.300 -0.190 0.000 1.137 50 R CA 3.440 59.403 56.100 -0.227 0.000 0.945 50 R CB -0.334 29.951 30.300 -0.025 0.000 0.845 50 R HN -0.578 7.667 8.270 -0.041 0.000 0.430 51 T N 1.789 116.446 114.554 0.172 0.000 2.685 51 T HA -0.442 4.245 4.350 0.562 0.000 0.268 51 T C 2.698 177.542 174.700 0.241 0.000 1.034 51 T CA 4.741 67.028 62.100 0.313 0.000 1.149 51 T CB -0.392 68.598 68.868 0.204 0.000 0.860 51 T HN -0.042 8.290 8.240 0.153 0.000 0.449 52 Q N -0.782 119.113 119.800 0.157 0.000 2.402 52 Q HA -0.041 4.374 4.340 0.124 0.000 0.206 52 Q C 1.990 178.046 176.000 0.093 0.000 0.919 52 Q CA 1.633 57.521 55.803 0.142 0.000 0.923 52 Q CB 0.086 28.949 28.738 0.208 0.000 1.048 52 Q HN 0.263 8.507 8.270 0.148 0.115 0.515 53 F N 3.668 123.518 119.950 -0.167 0.000 2.102 53 F HA -0.371 4.076 4.527 -0.134 0.000 0.298 53 F C 1.220 176.878 175.800 -0.236 0.000 1.105 53 F CA 3.306 61.144 58.000 -0.270 0.000 1.239 53 F CB -0.156 38.553 39.000 -0.486 0.000 0.991 53 F HN -0.123 7.960 8.300 0.061 0.254 0.474 54 F N -3.506 116.412 119.950 -0.053 0.000 2.134 54 F HA -0.348 3.981 4.527 -0.330 0.000 0.299 54 F C 2.253 177.964 175.800 -0.147 0.000 1.097 54 F CA 3.790 61.692 58.000 -0.164 0.000 1.264 54 F CB -1.064 37.921 39.000 -0.024 0.000 1.001 54 F HN 0.051 8.018 8.300 -0.556 0.000 0.479 55 I N -0.287 120.343 120.570 0.099 0.000 2.233 55 I HA -0.378 3.815 4.170 0.038 0.000 0.243 55 I C 1.409 177.498 176.117 -0.046 0.000 1.093 55 I CA 3.467 64.786 61.300 0.033 0.000 1.380 55 I CB 0.243 38.272 38.000 0.049 0.000 1.067 55 I HN -0.863 7.436 8.210 0.149 0.000 0.413 56 V N -0.278 119.584 119.914 -0.087 0.000 2.515 56 V HA -0.472 3.582 4.120 -0.111 0.000 0.250 56 V C 2.157 178.157 176.094 -0.157 0.000 1.058 56 V CA 3.900 66.123 62.300 -0.128 0.000 1.064 56 V CB -0.769 30.962 31.823 -0.154 0.000 0.675 56 V HN 0.274 8.309 8.190 -0.068 0.115 0.461 57 M N 0.983 120.437 119.600 -0.244 0.000 2.081 57 M HA -0.354 3.989 4.480 -0.227 0.000 0.261 57 M C 1.664 177.877 176.300 -0.145 0.000 1.075 57 M CA 4.091 59.231 55.300 -0.267 0.000 1.133 57 M CB -0.204 32.102 32.600 -0.489 0.000 1.330 57 M HN 0.126 8.133 8.290 -0.289 0.109 0.414 58 G N -1.148 107.587 108.800 -0.109 0.000 2.440 58 G HA2 -0.383 3.544 3.960 -0.056 0.000 0.218 58 G HA3 -0.383 3.553 3.960 -0.040 0.000 0.218 58 G C 1.138 176.007 174.900 -0.051 0.000 1.154 58 G CA 2.238 47.303 45.100 -0.060 0.000 0.767 58 G HN -0.089 8.131 8.290 -0.116 0.000 0.552 59 L N -0.761 120.429 121.223 -0.056 0.000 2.201 59 L HA -0.283 4.035 4.340 -0.037 0.000 0.212 59 L C 1.304 178.145 176.870 -0.048 0.000 1.105 59 L CA 2.306 57.117 54.840 -0.047 0.000 0.775 59 L CB -0.199 41.829 42.059 -0.051 0.000 0.913 59 L HN -0.072 8.111 8.230 -0.064 0.009 0.440 60 V N -1.965 117.913 119.914 -0.060 0.000 2.488 60 V HA -0.282 3.811 4.120 -0.045 0.000 0.246 60 V C 2.225 178.296 176.094 -0.038 0.000 1.046 60 V CA 2.245 64.514 62.300 -0.051 0.000 1.053 60 V CB -0.530 31.257 31.823 -0.060 0.000 0.679 60 V HN -0.537 7.460 8.190 -0.076 0.147 0.458 61 D N 0.414 120.789 120.400 -0.041 0.000 2.194 61 D HA -0.254 4.373 4.640 -0.022 0.000 0.204 61 D C 1.480 177.768 176.300 -0.020 0.000 0.964 61 D CA 3.098 57.081 54.000 -0.028 0.000 0.846 61 D CB -0.033 40.749 40.800 -0.031 0.000 0.962 61 D HN -0.146 8.106 8.370 -0.053 0.086 0.490 62 A N -0.496 122.310 122.820 -0.024 0.000 2.084 62 A HA -0.282 4.028 4.320 -0.016 0.000 0.221 62 A C 1.749 179.325 177.584 -0.015 0.000 1.161 62 A CA 2.799 54.825 52.037 -0.019 0.000 0.653 62 A CB -0.741 18.245 19.000 -0.023 0.000 0.802 62 A HN 0.443 8.469 8.150 -0.031 0.105 0.457 63 I N -1.657 118.904 120.570 -0.015 0.000 2.055 63 I HA -0.366 3.797 4.170 -0.011 0.000 0.228 63 I C -1.086 175.030 176.117 -0.002 0.000 1.050 63 I CA 5.090 66.384 61.300 -0.010 0.000 1.326 63 I CB -2.358 35.635 38.000 -0.012 0.000 1.077 63 I HN -0.839 7.314 8.210 -0.019 0.046 0.392 64 P HA -0.250 4.178 4.420 0.014 0.000 0.217 64 P C 1.515 178.824 177.300 0.016 0.000 1.148 64 P CA 2.817 65.923 63.100 0.011 0.000 0.828 64 P CB -0.137 31.570 31.700 0.013 0.000 0.783 65 M N -2.150 117.455 119.600 0.008 0.000 2.159 65 M HA -0.277 4.214 4.480 0.017 0.000 0.263 65 M C 1.772 178.079 176.300 0.011 0.000 1.063 65 M CA 3.007 58.313 55.300 0.010 0.000 1.110 65 M CB -0.249 32.350 32.600 -0.000 0.000 1.374 65 M HN -0.111 8.151 8.290 0.002 0.029 0.411 66 I N -1.103 119.469 120.570 0.003 0.000 2.353 66 I HA -0.351 3.815 4.170 -0.006 0.000 0.248 66 I C 1.813 177.936 176.117 0.010 0.000 1.119 66 I CA 1.819 63.118 61.300 -0.001 0.000 1.417 66 I CB -1.227 36.767 38.000 -0.011 0.000 1.078 66 I HN 0.207 8.190 8.210 0.000 0.227 0.421 67 A N -0.143 122.687 122.820 0.016 0.000 2.015 67 A HA -0.351 3.982 4.320 0.021 0.000 0.219 67 A C 1.582 179.193 177.584 0.045 0.000 1.163 67 A CA 3.009 55.060 52.037 0.025 0.000 0.646 67 A CB -0.703 18.309 19.000 0.019 0.000 0.806 67 A HN 0.136 8.204 8.150 0.012 0.089 0.448 68 V N -1.507 118.439 119.914 0.053 0.000 2.255 68 V HA -0.420 3.761 4.120 0.103 0.000 0.243 68 V C 2.134 178.289 176.094 0.102 0.000 1.038 68 V CA 4.047 66.398 62.300 0.085 0.000 1.008 68 V CB -0.417 31.452 31.823 0.076 0.000 0.645 68 V HN 0.280 8.276 8.190 0.040 0.218 0.449 69 G N -1.018 107.825 108.800 0.072 0.000 2.459 69 G HA2 -0.323 3.698 3.960 0.102 0.000 0.217 69 G HA3 -0.323 3.661 3.960 0.039 0.000 0.217 69 G C 1.316 176.279 174.900 0.104 0.000 1.183 69 G CA 2.223 47.369 45.100 0.077 0.000 0.776 69 G HN -0.263 8.057 8.290 0.049 0.000 0.552 70 L N 0.717 121.975 121.223 0.060 0.000 2.093 70 L HA -0.218 4.152 4.340 0.049 0.000 0.208 70 L C 1.878 178.833 176.870 0.142 0.000 1.085 70 L CA 1.986 56.870 54.840 0.073 0.000 0.755 70 L CB -0.240 41.830 42.059 0.018 0.000 0.904 70 L HN 0.273 8.416 8.230 0.034 0.108 0.435 71 G N -1.295 107.563 108.800 0.096 0.000 2.484 71 G HA2 -0.346 3.639 3.960 0.041 0.000 0.215 71 G HA3 -0.346 3.754 3.960 0.042 -0.114 0.215 71 G C 1.118 176.062 174.900 0.072 0.000 1.219 71 G CA 2.254 47.391 45.100 0.063 0.000 0.791 71 G HN 0.084 8.228 8.290 0.079 0.194 0.550 72 L N -0.133 121.180 121.223 0.149 0.000 2.131 72 L HA -0.260 4.234 4.340 0.150 -0.064 0.210 72 L C 1.118 178.111 176.870 0.205 0.000 1.092 72 L CA 2.519 57.508 54.840 0.248 0.000 0.759 72 L CB -1.256 41.062 42.059 0.432 0.000 0.903 72 L HN 0.130 8.350 8.230 0.167 0.110 0.435 73 Y N -0.171 120.175 120.300 0.077 0.000 2.151 73 Y HA -0.417 4.172 4.550 0.064 0.000 0.284 73 Y C 1.365 177.289 175.900 0.041 0.000 1.166 73 Y CA 3.867 62.000 58.100 0.054 0.000 1.163 73 Y CB 0.081 38.562 38.460 0.034 0.000 0.974 73 Y HN -0.118 8.318 8.280 0.298 0.023 0.511 74 V N -3.426 116.483 119.914 -0.009 0.000 3.645 74 V HA -0.085 3.885 4.120 -0.249 0.000 0.275 74 V C 0.068 176.119 176.094 -0.071 0.000 1.356 74 V CA 0.171 62.408 62.300 -0.105 0.000 1.051 74 V CB 0.096 31.917 31.823 -0.003 0.000 0.828 74 V HN -0.675 7.590 8.190 0.138 0.007 0.441 75 M N 0.267 119.829 119.600 -0.063 0.000 2.102 75 M HA -0.139 4.261 4.480 -0.134 0.000 0.240 75 M C 1.545 177.782 176.300 -0.106 0.000 1.170 75 M CA 1.854 57.061 55.300 -0.156 0.000 1.121 75 M CB -0.472 31.935 32.600 -0.321 0.000 1.180 75 M HN 0.064 8.145 8.290 -0.017 0.199 0.436 76 F N -2.536 117.447 119.950 0.056 0.000 2.236 76 F HA -0.322 4.257 4.527 0.088 0.000 0.302 76 F C 1.011 176.817 175.800 0.009 0.000 1.073 76 F CA 2.881 60.911 58.000 0.050 0.000 1.336 76 F CB -0.976 38.044 39.000 0.033 0.000 1.040 76 F HN -0.329 7.815 8.300 -0.259 0.000 0.507 77 A N -1.294 121.606 122.820 0.133 0.000 1.858 77 A HA -0.111 4.239 4.320 0.049 0.000 0.215 77 A C 1.228 178.799 177.584 -0.022 0.000 1.320 77 A CA 2.216 54.266 52.037 0.021 0.000 0.601 77 A CB 0.041 18.989 19.000 -0.086 0.000 0.976 77 A HN -0.068 8.119 8.150 0.115 0.031 0.470 78 V N -0.305 119.559 119.914 -0.083 0.000 2.720 78 V HA -0.261 3.816 4.120 -0.071 0.000 0.256 78 V C 0.878 176.952 176.094 -0.034 0.000 1.082 78 V CA 1.174 63.429 62.300 -0.075 0.000 1.101 78 V CB -0.305 31.455 31.823 -0.105 0.000 0.693 78 V HN -0.209 7.902 8.190 -0.131 0.000 0.479 79 A N 0.000 122.810 122.820 -0.017 0.000 2.254 79 A HA 0.000 4.451 4.320 0.008 -0.126 0.244 79 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 79 A CB 0.000 19.018 19.000 0.029 0.000 0.831 79 A HN 0.000 8.005 8.150 -0.017 0.135 0.486