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 2l7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLTIEETN LLSIYNEGGK RGLMENINAA LPFMDEDMRE LAKRTLAKIA DATA SEQUENCE PLTENEYAEL AIFAADEVLE HHHHHH 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 4.468 4.480 -0.020 0.000 0.000 1 M C 0.000 176.279 176.300 -0.036 0.000 0.000 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.000 1 M CB 0.000 32.542 32.600 -0.097 0.000 0.000 2 I N 1.366 121.936 120.570 0.000 0.000 2.834 2 I HA 0.251 4.429 4.170 0.013 0.000 0.305 2 I C -1.068 175.068 176.117 0.032 0.000 1.008 2 I CA -1.048 60.268 61.300 0.027 0.000 1.273 2 I CB 1.142 39.181 38.000 0.065 0.000 1.432 2 I HN 0.131 8.354 8.210 0.023 0.000 0.557 3 R N 2.483 123.021 120.500 0.064 0.000 2.265 3 R HA 0.276 4.680 4.340 0.107 0.000 0.328 3 R C -1.748 174.673 176.300 0.203 0.000 0.969 3 R CA -0.871 55.299 56.100 0.116 0.000 0.832 3 R CB 0.055 30.391 30.300 0.060 0.000 1.139 3 R HN 0.224 8.527 8.270 0.055 0.000 0.457 4 L N 4.929 126.386 121.223 0.390 0.000 2.334 4 L HA 0.230 4.655 4.340 0.142 0.000 0.270 4 L C 0.334 177.286 176.870 0.136 0.000 1.018 4 L CA -1.124 53.851 54.840 0.225 0.000 0.811 4 L CB 2.264 44.428 42.059 0.174 0.000 1.271 4 L HN 0.213 8.891 8.230 0.746 0.000 0.443 5 T N -1.336 113.240 114.554 0.036 0.000 2.770 5 T HA 0.092 4.463 4.350 0.034 0.000 0.281 5 T C 1.242 175.896 174.700 -0.077 0.000 0.981 5 T CA -1.206 60.895 62.100 0.001 0.000 0.955 5 T CB 1.545 70.412 68.868 -0.002 0.000 1.060 5 T HN -0.015 8.525 8.240 0.031 -0.283 0.531 6 I N 0.918 121.447 120.570 -0.068 0.000 2.315 6 I HA -0.219 3.983 4.170 -0.152 -0.123 0.248 6 I C 2.010 178.067 176.117 -0.100 0.000 1.117 6 I CA 2.651 63.889 61.300 -0.102 0.000 1.404 6 I CB -1.349 36.607 38.000 -0.073 0.000 1.071 6 I HN 0.352 8.539 8.210 -0.037 0.000 0.419 7 E N -0.674 119.484 120.200 -0.070 0.000 2.077 7 E HA -0.314 3.999 4.350 -0.061 0.000 0.193 7 E C 2.532 179.099 176.600 -0.054 0.000 0.989 7 E CA 3.636 60.001 56.400 -0.057 0.000 0.800 7 E CB -0.801 28.875 29.700 -0.040 0.000 0.746 7 E HN 0.486 8.812 8.360 -0.057 0.000 0.452 8 E N -0.970 119.197 120.200 -0.055 0.000 2.028 8 E HA -0.248 4.087 4.350 -0.024 0.000 0.191 8 E C 2.495 179.058 176.600 -0.062 0.000 0.988 8 E CA 2.736 59.110 56.400 -0.042 0.000 0.799 8 E CB 0.160 29.845 29.700 -0.026 0.000 0.755 8 E HN -0.741 7.586 8.360 -0.055 0.000 0.447 9 T N 0.497 114.966 114.554 -0.142 0.000 2.951 9 T HA -0.268 4.014 4.350 -0.114 0.000 0.268 9 T C 1.682 176.300 174.700 -0.137 0.000 1.073 9 T CA 4.391 66.370 62.100 -0.202 0.000 1.134 9 T CB -0.355 68.191 68.868 -0.537 0.000 0.884 9 T HN -0.283 7.855 8.240 -0.171 0.000 0.479 10 N N 1.584 120.210 118.700 -0.122 0.000 2.270 10 N HA -0.201 4.478 4.740 -0.102 0.000 0.181 10 N C 1.663 177.143 175.510 -0.050 0.000 1.016 10 N CA 2.832 55.827 53.050 -0.092 0.000 0.870 10 N CB 0.153 38.584 38.487 -0.093 0.000 0.979 10 N HN -0.481 7.821 8.380 -0.131 0.000 0.431 11 L N -0.347 120.863 121.223 -0.021 0.000 2.109 11 L HA -0.228 4.131 4.340 0.032 0.000 0.207 11 L C 1.249 178.174 176.870 0.092 0.000 1.086 11 L CA 2.669 57.530 54.840 0.035 0.000 0.760 11 L CB -0.021 42.061 42.059 0.038 0.000 0.910 11 L HN -0.682 7.527 8.230 -0.035 0.000 0.437 12 L N -2.989 118.274 121.223 0.067 0.000 2.141 12 L HA -0.462 3.962 4.340 0.140 0.000 0.209 12 L C 1.880 178.821 176.870 0.118 0.000 1.094 12 L CA 2.663 57.574 54.840 0.119 0.000 0.763 12 L CB -0.709 41.441 42.059 0.151 0.000 0.908 12 L HN -0.462 7.784 8.230 0.027 0.000 0.437 13 S N -2.342 113.379 115.700 0.036 0.000 2.423 13 S HA -0.255 4.223 4.470 0.014 0.000 0.231 13 S C 1.478 176.046 174.600 -0.054 0.000 1.014 13 S CA 2.625 60.819 58.200 -0.011 0.000 0.965 13 S CB -0.148 63.015 63.200 -0.061 0.000 0.785 13 S HN -0.487 7.704 8.310 0.006 0.123 0.495 14 I N -0.266 120.256 120.570 -0.081 0.000 2.439 14 I HA -0.284 3.730 4.170 -0.260 0.000 0.251 14 I C 0.467 176.336 176.117 -0.414 0.000 1.139 14 I CA 2.325 63.464 61.300 -0.268 0.000 1.438 14 I CB 0.636 38.450 38.000 -0.311 0.000 1.085 14 I HN -0.757 7.290 8.210 -0.022 0.149 0.427 15 Y N -5.509 114.790 120.300 -0.002 0.000 2.588 15 Y HA 0.045 4.594 4.550 -0.002 0.000 0.247 15 Y C -0.978 174.937 175.900 0.026 0.000 1.157 15 Y CA -1.142 56.961 58.100 0.004 0.000 1.215 15 Y CB 0.678 39.136 38.460 -0.003 0.000 1.245 15 Y HN -0.785 7.436 8.280 0.128 0.137 0.534 16 N N 1.760 120.551 118.700 0.152 0.000 2.423 16 N HA -0.177 4.700 4.740 0.227 0.000 0.275 16 N C -1.045 174.541 175.510 0.127 0.000 1.283 16 N CA 1.142 54.297 53.050 0.176 0.000 0.932 16 N CB 0.042 38.632 38.487 0.170 0.000 1.185 16 N HN -0.431 8.013 8.380 0.107 0.000 0.483 17 E N 5.680 125.960 120.200 0.133 0.000 2.481 17 E HA 0.048 4.450 4.350 0.087 0.000 0.301 17 E C -1.194 175.460 176.600 0.090 0.000 0.948 17 E CA 0.151 56.608 56.400 0.095 0.000 0.804 17 E CB 1.348 31.092 29.700 0.073 0.000 1.265 17 E HN -0.084 8.365 8.360 0.149 0.000 0.406 18 G N 4.816 113.666 108.800 0.084 0.000 2.212 18 G HA2 -0.330 3.666 3.960 0.061 0.000 0.255 18 G HA3 -0.330 3.663 3.960 0.055 0.000 0.255 18 G C -0.766 174.187 174.900 0.088 0.000 1.062 18 G CA -0.030 45.112 45.100 0.070 0.000 0.815 18 G HN 0.552 8.890 8.290 0.080 0.000 0.497 19 G N -0.743 108.144 108.800 0.145 0.000 2.525 19 G HA2 -0.479 3.665 3.960 0.307 0.000 0.248 19 G HA3 -0.479 3.572 3.960 0.152 0.000 0.248 19 G C 0.318 175.331 174.900 0.189 0.000 1.238 19 G CA 0.425 45.656 45.100 0.218 0.000 0.926 19 G HN -0.178 8.202 8.290 0.149 0.000 0.574 20 K N 1.316 121.738 120.400 0.036 0.000 2.356 20 K HA 0.024 4.015 4.320 -0.549 0.000 0.195 20 K C 1.865 178.374 176.600 -0.152 0.000 1.037 20 K CA 1.200 57.306 56.287 -0.302 0.000 1.014 20 K CB 0.272 32.521 32.500 -0.419 0.000 0.815 20 K HN -0.269 8.225 8.250 0.103 -0.182 0.507 21 R N 0.961 121.429 120.500 -0.053 0.000 2.061 21 R HA -0.247 4.064 4.340 -0.049 0.000 0.230 21 R C 2.154 178.438 176.300 -0.027 0.000 1.140 21 R CA 3.981 60.060 56.100 -0.034 0.000 0.940 21 R CB 0.046 30.342 30.300 -0.007 0.000 0.839 21 R HN 0.218 8.760 8.270 -0.013 -0.279 0.429 22 G N -2.865 105.935 108.800 0.000 0.000 2.443 22 G HA2 -0.204 3.761 3.960 0.009 0.000 0.219 22 G HA3 -0.204 3.918 3.960 0.033 -0.142 0.219 22 G C 0.962 175.870 174.900 0.013 0.000 1.131 22 G CA 1.526 46.635 45.100 0.015 0.000 0.775 22 G HN -0.263 8.037 8.290 0.015 0.000 0.547 23 L N 2.158 123.378 121.223 -0.006 0.000 2.046 23 L HA -0.091 4.480 4.340 0.060 -0.195 0.208 23 L C 1.764 178.591 176.870 -0.071 0.000 1.077 23 L CA 2.560 57.389 54.840 -0.019 0.000 0.747 23 L CB 0.035 42.027 42.059 -0.112 0.000 0.896 23 L HN -0.842 7.366 8.230 -0.014 0.014 0.432 24 M N -2.134 117.406 119.600 -0.100 0.000 2.175 24 M HA -0.399 4.006 4.480 -0.124 0.000 0.264 24 M C 2.247 178.494 176.300 -0.087 0.000 1.063 24 M CA 4.236 59.473 55.300 -0.104 0.000 1.119 24 M CB -0.191 32.352 32.600 -0.095 0.000 1.377 24 M HN -0.336 7.811 8.290 -0.104 0.080 0.415 25 E N -1.466 118.700 120.200 -0.056 0.000 2.152 25 E HA -0.260 4.065 4.350 -0.042 0.000 0.192 25 E C 2.827 179.403 176.600 -0.039 0.000 0.983 25 E CA 2.560 58.937 56.400 -0.038 0.000 0.818 25 E CB -0.840 28.851 29.700 -0.015 0.000 0.758 25 E HN -0.099 8.233 8.360 -0.046 0.000 0.467 26 N N 0.416 119.097 118.700 -0.033 0.000 2.106 26 N HA -0.205 4.556 4.740 0.036 0.000 0.188 26 N C 2.384 177.749 175.510 -0.241 0.000 1.029 26 N CA 3.368 56.412 53.050 -0.010 0.000 0.848 26 N CB 0.410 38.985 38.487 0.147 0.000 1.007 26 N HN -0.205 8.061 8.380 -0.022 0.101 0.423 27 I N -0.082 120.252 120.570 -0.393 0.000 2.202 27 I HA -0.395 3.049 4.170 -1.210 0.000 0.242 27 I C 1.662 177.589 176.117 -0.317 0.000 1.091 27 I CA 3.954 64.888 61.300 -0.610 0.000 1.368 27 I CB -0.059 37.692 38.000 -0.415 0.000 1.058 27 I HN 0.036 8.101 8.210 -0.242 0.000 0.410 28 N N -1.699 116.896 118.700 -0.176 0.000 2.331 28 N HA -0.142 4.534 4.740 -0.106 0.000 0.180 28 N C 1.494 176.973 175.510 -0.051 0.000 1.019 28 N CA 2.928 55.918 53.050 -0.101 0.000 0.881 28 N CB 0.281 38.724 38.487 -0.073 0.000 0.972 28 N HN -0.180 8.103 8.380 -0.161 0.000 0.435 29 A N -0.834 121.969 122.820 -0.028 0.000 2.016 29 A HA 0.047 4.403 4.320 0.059 0.000 0.217 29 A C 0.207 177.898 177.584 0.177 0.000 1.162 29 A CA 2.106 54.178 52.037 0.058 0.000 0.662 29 A CB 0.052 19.085 19.000 0.055 0.000 0.812 29 A HN -0.459 7.635 8.150 -0.060 0.020 0.450 30 A N -3.450 119.440 122.820 0.117 0.000 2.500 30 A HA 0.237 5.045 4.320 0.813 0.000 0.267 30 A C 0.029 177.717 177.584 0.173 0.000 1.290 30 A CA -0.281 51.947 52.037 0.320 0.000 0.928 30 A CB -0.112 19.029 19.000 0.234 0.000 1.066 30 A HN -0.411 7.585 8.150 -0.040 0.130 0.516 31 L N -1.159 120.074 121.223 0.017 0.000 2.017 31 L HA -0.196 4.112 4.340 -0.053 0.000 0.208 31 L C 0.228 177.053 176.870 -0.075 0.000 1.073 31 L CA 4.324 59.136 54.840 -0.047 0.000 0.745 31 L CB -2.405 39.611 42.059 -0.072 0.000 0.894 31 L HN -0.502 7.658 8.230 0.005 0.072 0.432 32 P HA -0.117 4.172 4.420 -0.218 0.000 0.233 32 P C -0.513 176.550 177.300 -0.396 0.000 1.167 32 P CA 1.544 64.435 63.100 -0.348 0.000 0.770 32 P CB -0.184 31.199 31.700 -0.528 0.000 0.837 33 F N -3.999 115.959 119.950 0.012 0.000 2.776 33 F HA 0.082 4.622 4.527 0.023 0.000 0.300 33 F C 0.122 175.949 175.800 0.046 0.000 1.116 33 F CA -0.475 57.544 58.000 0.031 0.000 1.375 33 F CB 0.135 39.163 39.000 0.047 0.000 1.109 33 F HN -1.008 7.090 8.300 -0.064 0.164 0.585 34 M N -0.924 118.776 119.600 0.166 0.000 2.368 34 M HA -0.045 4.542 4.480 0.179 0.000 0.311 34 M C -0.555 175.786 176.300 0.068 0.000 1.168 34 M CA -0.299 55.082 55.300 0.136 0.000 1.044 34 M CB 1.855 34.519 32.600 0.107 0.000 1.506 34 M HN -0.768 7.397 8.290 0.097 0.184 0.475 35 D N 2.100 122.537 120.400 0.062 0.000 2.362 35 D HA -0.027 4.629 4.640 0.027 0.000 0.242 35 D C 0.816 177.126 176.300 0.016 0.000 1.132 35 D CA 0.044 54.063 54.000 0.033 0.000 0.907 35 D CB 2.259 43.077 40.800 0.030 0.000 1.195 35 D HN 0.241 8.659 8.370 0.081 0.000 0.429 36 E N 3.954 124.156 120.200 0.004 0.000 2.077 36 E HA -0.386 3.957 4.350 -0.011 0.000 0.193 36 E C 1.283 177.881 176.600 -0.004 0.000 0.989 36 E CA 3.208 59.605 56.400 -0.005 0.000 0.800 36 E CB 0.220 29.916 29.700 -0.008 0.000 0.746 36 E HN 0.409 8.772 8.360 0.005 0.000 0.452 37 D N -1.269 119.131 120.400 0.001 0.000 2.183 37 D HA -0.175 4.462 4.640 -0.004 0.000 0.203 37 D C 2.224 178.525 176.300 0.002 0.000 0.969 37 D CA 2.858 56.857 54.000 -0.001 0.000 0.842 37 D CB 0.111 40.910 40.800 -0.001 0.000 0.957 37 D HN -0.465 8.142 8.370 0.004 -0.236 0.484 38 M N -0.887 118.720 119.600 0.012 0.000 2.175 38 M HA -0.331 4.161 4.480 0.021 0.000 0.264 38 M C 1.972 178.279 176.300 0.011 0.000 1.063 38 M CA 3.568 58.883 55.300 0.024 0.000 1.119 38 M CB 0.166 32.799 32.600 0.054 0.000 1.377 38 M HN -0.792 7.655 8.290 0.015 -0.148 0.415 39 R N -0.425 120.075 120.500 -0.001 0.000 2.090 39 R HA -0.296 4.024 4.340 -0.033 0.000 0.228 39 R C 2.158 178.443 176.300 -0.025 0.000 1.110 39 R CA 3.347 59.434 56.100 -0.021 0.000 0.973 39 R CB 0.017 30.302 30.300 -0.026 0.000 0.869 39 R HN -0.245 7.930 8.270 0.003 0.096 0.440 40 E N -1.738 118.451 120.200 -0.018 0.000 2.208 40 E HA -0.223 4.114 4.350 -0.022 0.000 0.193 40 E C 2.584 179.174 176.600 -0.016 0.000 0.988 40 E CA 2.026 58.415 56.400 -0.018 0.000 0.828 40 E CB -0.535 29.156 29.700 -0.015 0.000 0.763 40 E HN -0.398 7.954 8.360 -0.013 0.000 0.478 41 L N -0.405 120.811 121.223 -0.013 0.000 2.109 41 L HA -0.190 4.142 4.340 -0.012 0.000 0.207 41 L C 1.156 178.017 176.870 -0.016 0.000 1.086 41 L CA 2.448 57.281 54.840 -0.011 0.000 0.760 41 L CB -0.445 41.610 42.059 -0.007 0.000 0.910 41 L HN -0.503 7.721 8.230 -0.010 0.000 0.437 42 A N -1.025 121.782 122.820 -0.022 0.000 1.902 42 A HA -0.391 3.911 4.320 -0.029 0.000 0.217 42 A C 1.579 179.136 177.584 -0.044 0.000 1.181 42 A CA 3.406 55.421 52.037 -0.037 0.000 0.623 42 A CB -0.606 18.358 19.000 -0.061 0.000 0.818 42 A HN -0.196 7.840 8.150 -0.020 0.103 0.443 43 K N -3.709 116.667 120.400 -0.040 0.000 2.217 43 K HA -0.284 4.009 4.320 -0.046 0.000 0.202 43 K C 2.355 178.938 176.600 -0.029 0.000 1.051 43 K CA 2.842 59.106 56.287 -0.038 0.000 0.952 43 K CB -0.405 32.074 32.500 -0.034 0.000 0.736 43 K HN -0.443 7.786 8.250 -0.036 0.000 0.453 44 R N -0.909 119.578 120.500 -0.022 0.000 2.073 44 R HA -0.156 4.176 4.340 -0.013 0.000 0.229 44 R C 2.271 178.564 176.300 -0.012 0.000 1.120 44 R CA 2.956 59.047 56.100 -0.014 0.000 0.967 44 R CB -0.053 30.241 30.300 -0.010 0.000 0.862 44 R HN -0.649 7.497 8.270 -0.022 0.111 0.436 45 T N 2.068 116.613 114.554 -0.015 0.000 2.942 45 T HA -0.158 4.323 4.350 0.003 -0.129 0.265 45 T C 1.542 176.227 174.700 -0.024 0.000 1.062 45 T CA 4.307 66.401 62.100 -0.009 0.000 1.139 45 T CB -0.085 68.779 68.868 -0.007 0.000 0.883 45 T HN -0.429 7.800 8.240 -0.019 0.000 0.468 46 L N -0.554 120.643 121.223 -0.044 0.000 2.201 46 L HA -0.213 4.074 4.340 -0.089 0.000 0.212 46 L C 1.317 178.158 176.870 -0.048 0.000 1.105 46 L CA 2.457 57.258 54.840 -0.065 0.000 0.775 46 L CB -0.593 41.420 42.059 -0.077 0.000 0.913 46 L HN 0.145 8.349 8.230 -0.042 0.000 0.440 47 A N -3.829 118.972 122.820 -0.031 0.000 2.119 47 A HA -0.195 4.110 4.320 -0.024 0.000 0.217 47 A C 1.149 178.728 177.584 -0.009 0.000 1.153 47 A CA 2.024 54.048 52.037 -0.020 0.000 0.692 47 A CB -0.637 18.354 19.000 -0.016 0.000 0.799 47 A HN -0.309 7.805 8.150 -0.029 0.019 0.458 48 K N -1.967 118.432 120.400 -0.002 0.000 2.167 48 K HA -0.137 4.194 4.320 0.019 0.000 0.203 48 K C 0.698 177.310 176.600 0.020 0.000 1.052 48 K CA 1.550 57.848 56.287 0.018 0.000 0.956 48 K CB 0.290 32.813 32.500 0.038 0.000 0.735 48 K HN -0.415 7.661 8.250 -0.008 0.170 0.451 49 I N -3.611 116.955 120.570 -0.007 0.000 3.860 49 I HA 0.072 4.256 4.170 0.023 0.000 0.319 49 I C 1.110 177.208 176.117 -0.031 0.000 1.279 49 I CA -0.319 60.969 61.300 -0.020 0.000 1.220 49 I CB -0.303 37.632 38.000 -0.108 0.000 1.027 49 I HN -0.931 7.153 8.210 -0.025 0.111 0.428 50 A N 2.635 125.437 122.820 -0.029 0.000 1.883 50 A HA -0.083 4.217 4.320 -0.033 0.000 0.217 50 A C -0.705 176.873 177.584 -0.010 0.000 1.186 50 A CA 3.326 55.349 52.037 -0.024 0.000 0.624 50 A CB -2.304 16.682 19.000 -0.023 0.000 0.822 50 A HN -0.321 7.776 8.150 -0.029 0.035 0.444 51 P HA 0.066 4.488 4.420 0.003 0.000 0.249 51 P C -1.030 176.278 177.300 0.014 0.000 1.241 51 P CA 0.037 63.141 63.100 0.006 0.000 0.781 51 P CB -0.296 31.409 31.700 0.009 0.000 1.088 52 L N -2.616 118.618 121.223 0.018 0.000 2.331 52 L HA 0.203 4.564 4.340 0.035 0.000 0.268 52 L C -0.110 176.779 176.870 0.032 0.000 1.015 52 L CA -1.689 53.172 54.840 0.035 0.000 0.807 52 L CB 2.367 44.463 42.059 0.063 0.000 1.293 52 L HN -0.689 7.328 8.230 0.009 0.219 0.451 53 T N -2.954 111.629 114.554 0.048 0.000 2.819 53 T HA 0.245 4.614 4.350 0.031 0.000 0.271 53 T C 0.698 175.447 174.700 0.083 0.000 0.986 53 T CA -2.446 59.683 62.100 0.047 0.000 0.989 53 T CB 2.099 70.990 68.868 0.039 0.000 1.396 53 T HN -0.089 8.397 8.240 0.056 -0.213 0.597 54 E N -0.600 119.647 120.200 0.078 0.000 2.204 54 E HA -0.203 4.246 4.350 0.166 0.000 0.194 54 E C 1.936 178.603 176.600 0.111 0.000 0.989 54 E CA 3.297 59.765 56.400 0.114 0.000 0.824 54 E CB -0.464 29.284 29.700 0.081 0.000 0.756 54 E HN 0.498 8.891 8.360 0.055 0.000 0.477 55 N N -0.689 118.056 118.700 0.074 0.000 2.106 55 N HA -0.239 4.527 4.740 0.043 0.000 0.188 55 N C 2.014 177.558 175.510 0.057 0.000 1.029 55 N CA 3.058 56.139 53.050 0.052 0.000 0.848 55 N CB 0.269 38.776 38.487 0.035 0.000 1.007 55 N HN -0.545 7.844 8.380 0.063 0.029 0.423 56 E N -0.469 119.777 120.200 0.076 0.000 2.152 56 E HA -0.196 4.431 4.350 0.046 -0.249 0.192 56 E C 2.078 178.754 176.600 0.126 0.000 0.983 56 E CA 2.685 59.133 56.400 0.079 0.000 0.818 56 E CB -0.135 29.612 29.700 0.077 0.000 0.758 56 E HN -0.697 7.710 8.360 0.078 0.000 0.467 57 Y N 0.327 120.648 120.300 0.035 0.000 2.395 57 Y HA -0.237 4.354 4.550 0.068 0.000 0.293 57 Y C 0.578 176.510 175.900 0.054 0.000 1.123 57 Y CA 2.150 60.281 58.100 0.051 0.000 1.227 57 Y CB 0.076 38.563 38.460 0.044 0.000 1.012 57 Y HN -0.615 7.811 8.280 0.244 0.000 0.552 58 A N -1.709 121.092 122.820 -0.032 0.000 2.066 58 A HA -0.171 4.039 4.320 -0.184 0.000 0.218 58 A C 1.340 178.873 177.584 -0.085 0.000 1.157 58 A CA 2.313 54.294 52.037 -0.093 0.000 0.670 58 A CB -1.096 17.895 19.000 -0.014 0.000 0.804 58 A HN -0.305 7.777 8.150 0.075 0.114 0.453 59 E N -1.503 118.666 120.200 -0.051 0.000 2.158 59 E HA -0.237 4.083 4.350 -0.050 0.000 0.191 59 E C 1.504 178.064 176.600 -0.067 0.000 0.982 59 E CA 1.755 58.124 56.400 -0.051 0.000 0.823 59 E CB 0.224 29.902 29.700 -0.036 0.000 0.766 59 E HN -0.356 7.859 8.360 -0.019 0.133 0.468 60 L N -0.886 120.307 121.223 -0.050 0.000 2.007 60 L HA -0.214 4.151 4.340 0.041 0.000 0.205 60 L C 1.616 178.522 176.870 0.060 0.000 1.073 60 L CA 1.652 56.536 54.840 0.074 0.000 0.744 60 L CB 0.406 42.584 42.059 0.199 0.000 0.898 60 L HN -0.687 7.422 8.230 -0.052 0.089 0.435 61 A N -3.690 118.992 122.820 -0.230 0.000 2.826 61 A HA -0.339 3.738 4.320 -0.405 0.000 0.274 61 A C -0.066 177.448 177.584 -0.117 0.000 1.443 61 A CA 0.782 52.679 52.037 -0.232 0.000 0.833 61 A CB -1.371 17.561 19.000 -0.113 0.000 1.023 61 A HN -0.022 7.851 8.150 -0.462 0.000 0.600 62 I N -6.088 114.423 120.570 -0.097 0.000 7.686 62 I HA -0.366 3.717 4.170 -0.145 0.000 0.126 62 I C -0.859 175.257 176.117 -0.002 0.000 1.840 62 I CA 0.021 61.275 61.300 -0.077 0.000 2.048 62 I CB -2.461 35.496 38.000 -0.072 0.000 3.688 62 I HN 0.107 8.196 8.210 -0.161 0.025 0.172 63 F N 0.495 120.418 119.950 -0.044 0.000 2.437 63 F HA 0.078 4.584 4.527 -0.036 0.000 0.288 63 F C -0.694 175.094 175.800 -0.020 0.000 1.085 63 F CA 0.273 58.254 58.000 -0.032 0.000 1.430 63 F CB 0.348 39.331 39.000 -0.028 0.000 1.120 63 F HN -0.406 7.726 8.300 -0.280 0.000 0.556 64 A N -0.425 122.051 122.820 -0.573 0.000 2.969 64 A HA 0.232 4.755 4.320 -0.133 -0.283 0.328 64 A C -1.614 175.823 177.584 -0.245 0.000 1.355 64 A CA -1.304 50.523 52.037 -0.349 0.000 1.018 64 A CB -1.807 16.918 19.000 -0.459 0.000 1.159 64 A HN -0.186 7.281 8.150 -1.139 0.000 0.505 65 A N 0.455 123.187 122.820 -0.146 0.000 2.631 65 A HA 0.147 4.398 4.320 -0.116 0.000 0.258 65 A C -1.267 176.270 177.584 -0.079 0.000 1.027 65 A CA 1.011 52.980 52.037 -0.113 0.000 1.015 65 A CB 0.733 19.664 19.000 -0.115 0.000 1.206 65 A HN -0.251 7.834 8.150 -0.108 0.000 0.556 66 D N -0.188 120.179 120.400 -0.055 0.000 2.366 66 D HA 0.011 4.628 4.640 -0.038 0.000 0.205 66 D C 1.506 177.787 176.300 -0.032 0.000 1.022 66 D CA 1.116 55.097 54.000 -0.032 0.000 0.868 66 D CB 0.308 41.105 40.800 -0.005 0.000 0.953 66 D HN 0.288 8.626 8.370 -0.054 0.000 0.514 67 E N -1.782 118.396 120.200 -0.036 0.000 2.285 67 E HA -0.164 4.176 4.350 -0.017 0.000 0.194 67 E C 1.169 177.740 176.600 -0.047 0.000 0.997 67 E CA 2.006 58.387 56.400 -0.031 0.000 0.845 67 E CB -0.118 29.566 29.700 -0.027 0.000 0.782 67 E HN 0.359 8.648 8.360 -0.045 0.044 0.491 68 V N -7.597 112.278 119.914 -0.064 0.000 3.649 68 V HA 0.028 4.108 4.120 -0.067 0.000 0.275 68 V C 0.067 176.121 176.094 -0.066 0.000 1.281 68 V CA 0.410 62.669 62.300 -0.068 0.000 1.143 68 V CB -0.266 31.508 31.823 -0.082 0.000 0.892 68 V HN -0.287 7.827 8.190 -0.067 0.036 0.441 69 L N 0.357 121.514 121.223 -0.110 0.000 2.313 69 L HA -0.215 4.026 4.340 -0.164 0.000 0.214 69 L C 0.781 177.334 176.870 -0.528 0.000 1.119 69 L CA 1.838 56.551 54.840 -0.212 0.000 0.809 69 L CB -0.253 41.724 42.059 -0.136 0.000 0.933 69 L HN -0.751 7.252 8.230 -0.088 0.174 0.449 70 E N -5.426 114.576 120.200 -0.331 0.000 2.482 70 E HA -0.236 3.740 4.350 -0.624 0.000 0.196 70 E C 0.612 177.140 176.600 -0.121 0.000 1.047 70 E CA 1.110 57.333 56.400 -0.297 0.000 0.869 70 E CB -0.753 28.930 29.700 -0.028 0.000 0.836 70 E HN -0.087 8.145 8.360 -0.159 0.032 0.520 71 H N -1.232 117.741 119.070 -0.161 0.000 2.448 71 H HA -0.053 4.483 4.556 -0.033 0.000 0.292 71 H C 0.340 175.672 175.328 0.008 0.000 1.035 71 H CA 2.060 58.079 56.048 -0.048 0.000 1.349 71 H CB 0.822 30.570 29.762 -0.024 0.000 1.425 71 H HN -0.503 7.694 8.280 -0.013 0.075 0.539 72 H N -3.947 115.060 119.070 -0.105 0.000 2.312 72 H HA 0.087 4.584 4.556 -0.098 0.000 0.215 72 H C -0.766 174.566 175.328 0.007 0.000 0.870 72 H CA 0.209 56.216 56.048 -0.067 0.000 0.982 72 H CB 2.858 32.614 29.762 -0.010 0.000 1.330 72 H HN -0.583 7.704 8.280 0.011 0.000 0.399 73 H N -1.144 118.018 119.070 0.154 0.000 3.542 73 H HA -0.206 4.434 4.556 0.026 -0.068 0.325 73 H C -2.035 173.296 175.328 0.005 0.000 0.928 73 H CA 0.616 56.676 56.048 0.021 0.000 0.989 73 H CB -2.191 27.512 29.762 -0.098 0.000 1.497 73 H HN -0.289 7.963 8.280 -0.046 0.000 0.349 74 H N 4.323 123.404 119.070 0.018 0.000 2.742 74 H HA 0.056 4.625 4.556 0.022 0.000 0.302 74 H C -0.253 175.091 175.328 0.027 0.000 1.069 74 H CA -0.122 55.925 56.048 -0.001 0.000 1.446 74 H CB 0.697 30.436 29.762 -0.038 0.000 1.462 74 H HN 0.010 8.391 8.280 0.169 0.000 0.499 75 H N 5.877 124.820 119.070 -0.212 0.000 3.082 75 H HA 0.047 4.611 4.556 0.014 0.000 0.275 75 H C -0.105 175.188 175.328 -0.058 0.000 1.032 75 H CA 0.716 56.705 56.048 -0.099 0.000 1.477 75 H CB -0.426 29.269 29.762 -0.113 0.000 1.520 75 H HN 0.274 8.386 8.280 -0.280 0.000 0.521 76 H N 0.000 119.098 119.070 0.046 0.000 2.539 76 H HA 0.000 4.580 4.556 0.039 0.000 0.296 76 H CA 0.000 56.080 56.048 0.053 0.000 1.023 76 H CB 0.000 29.813 29.762 0.085 0.000 1.292 76 H HN 0.000 8.402 8.280 0.203 0.000 0.496