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 1yjv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDGVLELVV RGMTCASCVH KIESSLTKHR GILYCSVALA TNKAHIKYDP DATA SEQUENCE EIIGPRDIIH TIESLGFEAS LVKIE 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 4.466 4.480 -0.023 0.000 0.000 1 M C 0.000 176.283 176.300 -0.028 0.000 0.000 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.000 1 M CB 0.000 32.586 32.600 -0.023 0.000 0.000 2 G N -0.509 108.270 108.800 -0.034 0.000 2.667 2 G HA2 0.063 4.000 3.960 -0.039 0.000 0.294 2 G HA3 0.063 4.002 3.960 -0.034 0.000 0.294 2 G C -2.383 172.483 174.900 -0.058 0.000 1.467 2 G CA -0.065 45.011 45.100 -0.040 0.000 0.852 2 G HN 0.058 8.326 8.290 -0.037 0.000 0.521 3 D N -0.916 119.444 120.400 -0.066 0.000 2.384 3 D HA -0.012 4.555 4.640 -0.121 0.000 0.244 3 D C 1.211 177.407 176.300 -0.174 0.000 1.251 3 D CA -0.713 53.220 54.000 -0.112 0.000 0.961 3 D CB 1.787 42.539 40.800 -0.079 0.000 1.116 3 D HN -0.050 8.290 8.370 -0.050 0.000 0.484 4 G N -0.370 108.216 108.800 -0.357 0.000 2.687 4 G HA2 -0.151 3.594 3.960 -0.358 0.000 0.288 4 G HA3 -0.151 3.182 3.960 -1.215 -0.102 0.288 4 G C -1.148 173.568 174.900 -0.306 0.000 0.713 4 G CA 0.107 44.870 45.100 -0.563 0.000 2.023 4 G HN 0.075 8.126 8.290 -0.398 0.000 0.529 5 V N 5.737 125.583 119.914 -0.113 0.000 2.470 5 V HA 0.020 4.276 4.120 -0.015 -0.146 0.276 5 V C -0.899 175.169 176.094 -0.043 0.000 1.040 5 V CA 0.643 62.913 62.300 -0.051 0.000 1.008 5 V CB 0.800 32.610 31.823 -0.022 0.000 0.990 5 V HN -0.019 8.066 8.190 -0.109 0.040 0.477 6 L N 8.263 129.457 121.223 -0.047 0.000 2.457 6 L HA 0.411 4.745 4.340 -0.011 0.000 0.259 6 L C -1.626 175.184 176.870 -0.100 0.000 1.377 6 L CA -0.064 54.779 54.840 0.005 0.000 0.887 6 L CB 2.525 44.710 42.059 0.209 0.000 1.085 6 L HN 0.748 8.941 8.230 -0.061 0.000 0.509 7 E N 5.004 125.080 120.200 -0.207 0.000 1.842 7 E HA -0.034 4.450 4.350 -0.158 -0.228 0.278 7 E C -0.280 176.278 176.600 -0.070 0.000 1.171 7 E CA -0.887 55.407 56.400 -0.176 0.000 1.127 7 E CB -1.291 28.277 29.700 -0.221 0.000 1.100 7 E HN 0.181 8.403 8.360 -0.229 0.000 0.456 8 L N -0.638 120.553 121.223 -0.053 0.000 2.453 8 L HA 0.212 4.532 4.340 -0.034 0.000 0.261 8 L C -1.161 175.690 176.870 -0.031 0.000 1.179 8 L CA -0.609 54.207 54.840 -0.039 0.000 0.813 8 L CB 0.941 42.971 42.059 -0.047 0.000 1.110 8 L HN 0.064 8.210 8.230 -0.057 0.050 0.466 9 V N 0.821 120.720 119.914 -0.024 0.000 2.614 9 V HA 0.041 4.267 4.120 -0.021 -0.119 0.291 9 V C -0.979 175.100 176.094 -0.025 0.000 1.049 9 V CA 1.002 63.290 62.300 -0.020 0.000 1.038 9 V CB 0.875 32.691 31.823 -0.012 0.000 0.980 9 V HN 0.501 8.577 8.190 -0.023 0.100 0.481 10 V N 7.838 127.732 119.914 -0.034 0.000 2.525 10 V HA 0.430 4.698 4.120 -0.015 -0.157 0.299 10 V C -2.031 174.038 176.094 -0.043 0.000 1.034 10 V CA -1.520 60.756 62.300 -0.041 0.000 0.863 10 V CB 2.349 34.124 31.823 -0.080 0.000 0.999 10 V HN 0.610 8.700 8.190 -0.038 0.077 0.423 11 R N 4.211 124.712 120.500 0.002 0.000 2.873 11 R HA 0.195 4.531 4.340 -0.007 0.000 0.264 11 R C 0.161 176.519 176.300 0.097 0.000 1.026 11 R CA -1.607 54.507 56.100 0.023 0.000 1.002 11 R CB 2.747 33.067 30.300 0.033 0.000 1.174 11 R HN 0.740 8.908 8.270 0.031 0.121 0.488 12 G N -1.267 107.603 108.800 0.117 0.000 2.195 12 G HA2 -0.309 3.759 3.960 0.181 0.000 0.246 12 G HA3 -0.309 3.902 3.960 0.420 0.000 0.246 12 G C -0.214 174.830 174.900 0.240 0.000 0.984 12 G CA 0.846 46.099 45.100 0.254 0.000 0.633 12 G HN 0.458 8.788 8.290 0.067 0.000 0.525 13 M N 0.084 119.651 119.600 -0.054 0.000 3.593 13 M HA -0.123 4.107 4.480 -0.417 0.000 0.204 13 M C -0.710 175.563 176.300 -0.044 0.000 1.569 13 M CA 0.429 55.594 55.300 -0.224 0.000 1.694 13 M CB -2.305 30.110 32.600 -0.309 0.000 1.149 13 M HN -0.182 7.989 8.290 -0.070 0.077 0.552 14 T N 1.473 116.064 114.554 0.062 0.000 3.007 14 T HA -0.220 4.151 4.350 0.035 0.000 0.270 14 T C -0.290 174.427 174.700 0.028 0.000 1.107 14 T CA 1.659 63.791 62.100 0.054 0.000 1.118 14 T CB 0.270 69.188 68.868 0.083 0.000 0.889 14 T HN 0.182 8.470 8.240 0.164 0.050 0.506 15 C N -6.928 112.385 119.300 0.021 0.000 3.295 15 C HA 0.146 4.602 4.460 -0.007 0.000 0.341 15 C C -0.414 174.571 174.990 -0.008 0.000 1.418 15 C CA -2.661 56.360 59.018 0.005 0.000 1.240 15 C CB 2.159 29.909 27.740 0.017 0.000 1.562 15 C HN -1.007 7.202 8.230 0.025 0.037 0.457 16 A N -0.252 122.549 122.820 -0.031 0.000 1.917 16 A HA -0.256 4.034 4.320 -0.050 0.000 0.219 16 A C 2.037 179.602 177.584 -0.032 0.000 1.182 16 A CA 3.456 55.456 52.037 -0.061 0.000 0.633 16 A CB -0.263 18.669 19.000 -0.113 0.000 0.819 16 A HN 0.582 8.712 8.150 -0.034 0.000 0.448 17 S N -2.587 113.112 115.700 -0.002 0.000 2.419 17 S HA -0.179 4.367 4.470 0.127 0.000 0.233 17 S C 1.464 176.219 174.600 0.259 0.000 1.016 17 S CA 2.900 61.184 58.200 0.140 0.000 0.974 17 S CB -0.563 62.699 63.200 0.102 0.000 0.786 17 S HN 0.033 8.323 8.310 -0.016 0.010 0.492 18 C N 1.373 120.766 119.300 0.155 0.000 2.541 18 C HA -0.136 4.488 4.460 0.273 0.000 0.282 18 C C 1.675 176.657 174.990 -0.012 0.000 1.263 18 C CA 3.560 62.640 59.018 0.102 0.000 1.709 18 C CB -0.793 26.923 27.740 -0.040 0.000 2.097 18 C HN -0.178 7.943 8.230 0.089 0.162 0.480 19 V N 0.793 120.681 119.914 -0.044 0.000 2.231 19 V HA -0.547 3.472 4.120 -0.169 0.000 0.250 19 V C 1.661 177.771 176.094 0.027 0.000 1.058 19 V CA 4.972 67.233 62.300 -0.065 0.000 1.022 19 V CB -0.374 31.419 31.823 -0.051 0.000 0.640 19 V HN 0.013 8.180 8.190 -0.037 0.000 0.445 20 H N -3.207 115.824 119.070 -0.064 0.000 2.457 20 H HA -0.307 4.214 4.556 -0.060 0.000 0.294 20 H C 1.808 177.120 175.328 -0.027 0.000 1.064 20 H CA 2.663 58.684 56.048 -0.045 0.000 1.330 20 H CB -0.304 29.442 29.762 -0.028 0.000 1.395 20 H HN 0.368 8.823 8.280 0.291 0.000 0.541 21 K N 0.652 120.937 120.400 -0.191 0.000 2.031 21 K HA -0.297 3.792 4.320 -0.384 0.000 0.205 21 K C 2.224 178.783 176.600 -0.067 0.000 1.049 21 K CA 2.723 58.885 56.287 -0.209 0.000 0.939 21 K CB -0.098 32.384 32.500 -0.031 0.000 0.717 21 K HN -0.467 7.710 8.250 0.118 0.144 0.438 22 I N 0.120 120.669 120.570 -0.034 0.000 2.091 22 I HA -0.659 3.532 4.170 0.035 0.000 0.239 22 I C 1.530 177.601 176.117 -0.076 0.000 1.061 22 I CA 4.423 65.692 61.300 -0.051 0.000 1.317 22 I CB -0.362 37.525 38.000 -0.188 0.000 1.031 22 I HN 0.476 8.659 8.210 -0.046 0.000 0.401 23 E N 0.544 120.688 120.200 -0.094 0.000 2.026 23 E HA -0.451 3.827 4.350 -0.121 0.000 0.206 23 E C 2.498 179.045 176.600 -0.089 0.000 1.028 23 E CA 3.334 59.674 56.400 -0.101 0.000 0.845 23 E CB -0.365 29.284 29.700 -0.085 0.000 0.772 23 E HN 0.093 8.400 8.360 -0.089 0.000 0.462 24 S N -1.496 114.150 115.700 -0.090 0.000 2.387 24 S HA -0.290 4.146 4.470 -0.056 0.000 0.230 24 S C 2.483 177.055 174.600 -0.046 0.000 1.035 24 S CA 3.065 61.219 58.200 -0.076 0.000 1.014 24 S CB -0.214 62.913 63.200 -0.123 0.000 0.836 24 S HN -0.029 8.110 8.310 -0.108 0.106 0.466 25 S N 0.973 116.648 115.700 -0.041 0.000 2.345 25 S HA -0.213 4.269 4.470 0.019 0.000 0.220 25 S C 2.695 177.302 174.600 0.012 0.000 1.031 25 S CA 2.896 61.100 58.200 0.006 0.000 0.996 25 S CB -0.108 63.110 63.200 0.029 0.000 0.882 25 S HN -0.249 7.819 8.310 -0.058 0.206 0.445 26 L N 2.869 124.050 121.223 -0.070 0.000 2.046 26 L HA -0.149 3.973 4.340 -0.362 0.000 0.208 26 L C 2.394 179.171 176.870 -0.156 0.000 1.077 26 L CA 2.993 57.698 54.840 -0.225 0.000 0.747 26 L CB -0.825 41.089 42.059 -0.241 0.000 0.896 26 L HN 0.621 8.701 8.230 -0.070 0.108 0.432 27 T N -1.881 112.633 114.554 -0.066 0.000 2.996 27 T HA -0.337 4.008 4.350 -0.007 0.000 0.271 27 T C 0.718 175.449 174.700 0.051 0.000 1.126 27 T CA 3.226 65.320 62.100 -0.010 0.000 1.103 27 T CB -0.616 68.239 68.868 -0.022 0.000 0.870 27 T HN 0.218 8.412 8.240 -0.076 0.000 0.528 28 K N -0.176 120.276 120.400 0.086 0.000 2.097 28 K HA -0.263 4.105 4.320 0.079 0.000 0.206 28 K C 0.468 177.180 176.600 0.186 0.000 1.049 28 K CA 0.664 57.026 56.287 0.124 0.000 0.933 28 K CB 0.053 32.632 32.500 0.132 0.000 0.717 28 K HN -0.460 7.640 8.250 0.071 0.192 0.442 29 H N 0.077 119.163 119.070 0.026 0.000 3.001 29 H HA -0.112 4.463 4.556 0.033 0.000 0.334 29 H C 0.608 175.958 175.328 0.037 0.000 1.034 29 H CA 0.088 56.157 56.048 0.035 0.000 1.420 29 H CB 0.526 30.314 29.762 0.044 0.000 1.405 29 H HN -0.124 8.227 8.280 0.357 0.144 0.593 30 R N 5.499 126.081 120.500 0.136 0.000 2.148 30 R HA -0.163 4.231 4.340 0.091 0.000 0.223 30 R C 1.349 177.718 176.300 0.115 0.000 1.088 30 R CA 1.946 58.105 56.100 0.098 0.000 0.985 30 R CB -0.226 30.109 30.300 0.059 0.000 0.880 30 R HN 0.156 8.482 8.270 0.093 0.000 0.451 31 G N 0.420 109.312 108.800 0.153 0.000 3.397 31 G HA2 0.008 4.037 3.960 0.116 0.000 0.248 31 G HA3 0.008 4.074 3.960 0.177 0.000 0.248 31 G C -1.811 173.203 174.900 0.189 0.000 1.284 31 G CA -0.338 44.859 45.100 0.161 0.000 1.570 31 G HN 0.502 8.867 8.290 0.168 0.025 0.587 32 I N -4.447 116.211 120.570 0.146 0.000 2.913 32 I HA 0.508 4.870 4.170 0.132 -0.112 0.302 32 I C -2.115 174.061 176.117 0.100 0.000 1.246 32 I CA -1.224 60.150 61.300 0.123 0.000 1.010 32 I CB 3.585 41.638 38.000 0.089 0.000 1.259 32 I HN -0.439 7.742 8.210 0.125 0.103 0.434 33 L N 0.924 122.210 121.223 0.105 0.000 2.470 33 L HA 0.245 4.639 4.340 0.091 0.000 0.219 33 L C -0.129 176.862 176.870 0.202 0.000 1.071 33 L CA 0.582 55.488 54.840 0.110 0.000 0.850 33 L CB 1.212 43.310 42.059 0.066 0.000 1.040 33 L HN 0.725 9.001 8.230 0.111 0.021 0.475 34 Y N -2.203 118.119 120.300 0.036 0.000 2.592 34 Y HA 0.134 4.697 4.550 0.021 0.000 0.334 34 Y C -2.476 173.454 175.900 0.050 0.000 1.136 34 Y CA 0.239 58.361 58.100 0.037 0.000 1.042 34 Y CB 3.439 41.923 38.460 0.040 0.000 1.325 34 Y HN -0.566 7.853 8.280 0.232 0.000 0.457 35 C N 6.325 125.381 119.300 -0.406 0.000 2.551 35 C HA 0.575 5.094 4.460 -0.207 -0.183 0.332 35 C C -1.849 172.718 174.990 -0.704 0.000 1.139 35 C CA -1.618 57.163 59.018 -0.394 0.000 1.328 35 C CB 2.285 29.906 27.740 -0.198 0.000 1.903 35 C HN 0.287 8.126 8.230 -0.652 0.000 0.459 36 S N 7.581 122.981 115.700 -0.500 0.000 2.524 36 S HA 0.320 4.577 4.470 -0.355 0.000 0.227 36 S C -1.709 172.822 174.600 -0.114 0.000 1.304 36 S CA -1.650 56.340 58.200 -0.350 0.000 1.185 36 S CB 0.368 63.367 63.200 -0.334 0.000 1.104 36 S HN 0.655 8.689 8.310 -0.241 0.132 0.475 37 V N 2.193 122.036 119.914 -0.118 0.000 2.785 37 V HA 0.730 4.989 4.120 -0.063 -0.176 0.300 37 V C -0.598 175.457 176.094 -0.065 0.000 1.062 37 V CA -2.522 59.727 62.300 -0.086 0.000 1.029 37 V CB 1.027 32.780 31.823 -0.116 0.000 1.024 37 V HN 0.087 8.186 8.190 -0.151 0.000 0.477 38 A N 2.602 125.389 122.820 -0.056 0.000 2.491 38 A HA 0.322 4.612 4.320 -0.050 0.000 0.293 38 A C -1.467 176.086 177.584 -0.051 0.000 1.047 38 A CA -0.350 51.660 52.037 -0.046 0.000 0.735 38 A CB 1.917 20.903 19.000 -0.023 0.000 1.281 38 A HN 0.314 8.428 8.150 -0.060 0.000 0.398 39 L N 1.472 122.662 121.223 -0.055 0.000 2.478 39 L HA 0.109 4.413 4.340 -0.060 0.000 0.223 39 L C -0.040 176.813 176.870 -0.030 0.000 1.140 39 L CA 1.158 55.967 54.840 -0.051 0.000 0.842 39 L CB -0.408 41.619 42.059 -0.053 0.000 0.953 39 L HN 0.217 8.414 8.230 -0.054 0.000 0.452 40 A N -0.637 122.170 122.820 -0.023 0.000 1.855 40 A HA 0.000 4.313 4.320 -0.012 0.000 0.215 40 A C 1.456 179.034 177.584 -0.010 0.000 1.191 40 A CA 2.285 54.314 52.037 -0.014 0.000 0.613 40 A CB -0.776 18.218 19.000 -0.010 0.000 0.829 40 A HN -0.085 7.998 8.150 -0.026 0.051 0.442 41 T N -4.248 110.301 114.554 -0.009 0.000 2.985 41 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 41 T C -0.356 174.338 174.700 -0.011 0.000 1.076 41 T CA 0.647 62.745 62.100 -0.004 0.000 1.135 41 T CB 0.153 69.024 68.868 0.005 0.000 0.890 41 T HN -0.079 8.155 8.240 -0.010 0.000 0.480 42 N N -1.795 116.892 118.700 -0.022 0.000 2.791 42 N HA -0.449 4.298 4.740 -0.049 -0.037 0.250 42 N C -2.086 173.403 175.510 -0.034 0.000 1.082 42 N CA 0.865 53.895 53.050 -0.033 0.000 0.680 42 N CB -1.163 37.312 38.487 -0.021 0.000 0.918 42 N HN 0.143 8.346 8.380 -0.026 0.162 0.555 43 K N -4.291 116.086 120.400 -0.038 0.000 2.469 43 K HA 0.808 5.303 4.320 -0.031 -0.194 0.268 43 K C -2.225 174.353 176.600 -0.038 0.000 1.027 43 K CA -2.004 54.267 56.287 -0.027 0.000 0.893 43 K CB 3.816 36.315 32.500 -0.001 0.000 1.460 43 K HN 0.012 8.236 8.250 -0.044 0.000 0.449 44 A N -1.467 121.338 122.820 -0.025 0.000 2.569 44 A HA 0.329 4.740 4.320 -0.032 -0.110 0.282 44 A C -2.115 175.483 177.584 0.023 0.000 1.165 44 A CA -0.589 51.433 52.037 -0.025 0.000 0.747 44 A CB 1.570 20.535 19.000 -0.058 0.000 1.215 44 A HN 0.697 8.835 8.150 -0.021 0.000 0.431 45 H N 7.675 126.733 119.070 -0.020 0.000 3.216 45 H HA -0.025 4.568 4.556 0.062 0.000 0.263 45 H C -0.794 174.560 175.328 0.043 0.000 1.601 45 H CA -1.495 54.580 56.048 0.045 0.000 1.509 45 H CB -0.836 28.988 29.762 0.102 0.000 1.759 45 H HN 0.573 8.817 8.280 0.126 0.112 0.533 46 I N 1.087 121.722 120.570 0.109 0.000 2.532 46 I HA 0.545 4.976 4.170 0.133 -0.181 0.292 46 I C -1.281 174.960 176.117 0.207 0.000 1.014 46 I CA -0.996 60.387 61.300 0.139 0.000 1.340 46 I CB 1.889 39.931 38.000 0.070 0.000 1.422 46 I HN 0.096 8.281 8.210 0.017 0.034 0.528 47 K N 4.876 125.428 120.400 0.254 0.000 2.404 47 K HA 0.514 5.065 4.320 0.091 -0.176 0.257 47 K C -0.848 175.824 176.600 0.120 0.000 1.026 47 K CA -1.766 54.616 56.287 0.159 0.000 0.951 47 K CB 0.686 33.295 32.500 0.182 0.000 1.203 47 K HN 0.648 8.951 8.250 0.248 0.096 0.446 48 Y N 3.868 124.191 120.300 0.040 0.000 2.323 48 Y HA 0.291 4.960 4.550 0.040 -0.095 0.331 48 Y C -2.102 173.820 175.900 0.037 0.000 1.092 48 Y CA -2.696 55.424 58.100 0.033 0.000 1.150 48 Y CB 1.829 40.297 38.460 0.013 0.000 1.200 48 Y HN 0.918 9.090 8.280 -0.011 0.102 0.472 49 D N 3.235 123.656 120.400 0.034 0.000 2.371 49 D HA 0.224 5.012 4.640 -0.115 -0.217 0.256 49 D C -0.287 176.028 176.300 0.025 0.000 1.193 49 D CA -2.703 51.281 54.000 -0.027 0.000 0.881 49 D CB 2.143 42.976 40.800 0.055 0.000 1.143 49 D HN 0.146 8.486 8.370 0.174 0.134 0.473 50 P HA 0.357 5.117 4.420 0.255 -0.187 0.255 50 P C -0.054 177.286 177.300 0.068 0.000 1.248 50 P CA 0.453 63.578 63.100 0.042 0.000 0.807 50 P CB 0.327 31.987 31.700 -0.067 0.000 1.150 51 E N -0.896 119.331 120.200 0.044 0.000 2.102 51 E HA -0.123 4.253 4.350 0.043 0.000 0.190 51 E C 1.536 178.172 176.600 0.061 0.000 0.971 51 E CA 1.464 57.891 56.400 0.044 0.000 0.821 51 E CB 0.381 30.096 29.700 0.025 0.000 0.777 51 E HN 0.246 8.970 8.360 0.033 -0.344 0.460 52 I N -2.217 118.398 120.570 0.075 0.000 2.429 52 I HA -0.038 4.165 4.170 0.054 0.000 0.247 52 I C 0.608 176.784 176.117 0.099 0.000 1.099 52 I CA 1.120 62.464 61.300 0.075 0.000 1.422 52 I CB 1.001 39.043 38.000 0.070 0.000 1.112 52 I HN 0.137 8.838 8.210 0.074 -0.446 0.430 53 I N -1.446 119.222 120.570 0.163 0.000 2.646 53 I HA 0.215 4.586 4.170 0.114 -0.133 0.299 53 I C -1.461 174.776 176.117 0.200 0.000 1.036 53 I CA -2.155 59.253 61.300 0.180 0.000 1.074 53 I CB 3.206 41.361 38.000 0.259 0.000 1.258 53 I HN -0.010 8.320 8.210 0.199 0.000 0.430 54 G N 1.577 110.394 108.800 0.029 0.000 2.489 54 G HA2 0.607 4.506 3.960 -0.102 0.000 0.327 54 G HA3 0.607 4.516 3.960 -0.086 0.000 0.327 54 G C -1.363 173.301 174.900 -0.393 0.000 1.189 54 G CA -2.194 42.821 45.100 -0.141 0.000 0.962 54 G HN 0.803 9.559 8.290 0.017 -0.456 0.486 55 P HA -0.270 3.773 4.420 -0.628 0.000 0.216 55 P C 1.150 178.238 177.300 -0.354 0.000 1.150 55 P CA 2.226 65.004 63.100 -0.535 0.000 0.843 55 P CB 0.162 31.597 31.700 -0.442 0.000 0.787 56 R N -4.000 116.300 120.500 -0.333 0.000 2.119 56 R HA -0.352 3.718 4.340 -0.450 0.000 0.246 56 R C 1.522 177.332 176.300 -0.816 0.000 1.146 56 R CA 3.116 58.920 56.100 -0.493 0.000 0.962 56 R CB -1.311 28.800 30.300 -0.315 0.000 0.863 56 R HN 0.285 8.380 8.270 -0.277 0.009 0.442 57 D N 0.451 120.614 120.400 -0.396 0.000 2.084 57 D HA -0.163 4.437 4.640 -0.066 0.000 0.196 57 D C 2.560 178.845 176.300 -0.026 0.000 0.985 57 D CA 3.316 57.233 54.000 -0.138 0.000 0.826 57 D CB -0.144 40.686 40.800 0.051 0.000 0.978 57 D HN -0.145 7.928 8.370 -0.262 0.139 0.456 58 I N 0.523 121.063 120.570 -0.050 0.000 2.151 58 I HA -0.538 3.635 4.170 0.004 0.000 0.243 58 I C 1.833 177.915 176.117 -0.058 0.000 1.080 58 I CA 4.577 65.845 61.300 -0.054 0.000 1.339 58 I CB -0.119 37.802 38.000 -0.132 0.000 1.039 58 I HN -0.905 7.230 8.210 -0.125 0.000 0.409 59 I N -0.265 120.220 120.570 -0.142 0.000 2.127 59 I HA -0.750 3.398 4.170 -0.036 0.000 0.241 59 I C 1.620 177.745 176.117 0.014 0.000 1.075 59 I CA 4.945 66.190 61.300 -0.091 0.000 1.334 59 I CB -0.475 37.434 38.000 -0.151 0.000 1.040 59 I HN 0.168 8.242 8.210 -0.226 0.000 0.405 60 H N -0.289 118.797 119.070 0.027 0.000 2.353 60 H HA -0.304 4.442 4.556 0.019 -0.178 0.298 60 H C 3.173 178.532 175.328 0.051 0.000 1.103 60 H CA 3.010 59.077 56.048 0.031 0.000 1.293 60 H CB -0.049 29.727 29.762 0.025 0.000 1.372 60 H HN 0.366 8.278 8.280 -0.427 0.112 0.501 61 T N 2.401 117.072 114.554 0.194 0.000 2.674 61 T HA -0.457 3.992 4.350 0.166 0.000 0.265 61 T C 1.524 176.307 174.700 0.138 0.000 1.039 61 T CA 5.221 67.425 62.100 0.172 0.000 1.150 61 T CB -0.021 68.984 68.868 0.229 0.000 0.864 61 T HN 0.048 8.304 8.240 0.172 0.088 0.427 62 I N 1.603 122.250 120.570 0.129 0.000 2.145 62 I HA -0.672 3.666 4.170 0.280 0.000 0.244 62 I C 1.917 178.136 176.117 0.170 0.000 1.075 62 I CA 4.286 65.699 61.300 0.189 0.000 1.332 62 I CB -0.280 37.795 38.000 0.126 0.000 1.033 62 I HN 0.271 8.537 8.210 0.093 0.000 0.410 63 E N -0.582 119.682 120.200 0.108 0.000 2.058 63 E HA -0.347 4.215 4.350 0.038 -0.189 0.194 63 E C 2.726 179.330 176.600 0.006 0.000 0.997 63 E CA 2.689 59.123 56.400 0.056 0.000 0.801 63 E CB -0.131 29.615 29.700 0.076 0.000 0.746 63 E HN 0.308 8.735 8.360 0.112 0.000 0.450 64 S N -1.453 114.268 115.700 0.036 0.000 2.442 64 S HA -0.225 4.238 4.470 -0.011 0.000 0.236 64 S C 1.167 175.749 174.600 -0.030 0.000 1.007 64 S CA 2.565 60.770 58.200 0.008 0.000 0.965 64 S CB -0.195 63.029 63.200 0.040 0.000 0.773 64 S HN -0.226 7.951 8.310 0.081 0.181 0.504 65 L N 0.246 121.447 121.223 -0.036 0.000 1.883 65 L HA 0.066 4.341 4.340 -0.109 0.000 0.221 65 L C 1.088 177.733 176.870 -0.376 0.000 1.122 65 L CA 1.343 56.090 54.840 -0.155 0.000 1.006 65 L CB 0.177 42.218 42.059 -0.031 0.000 0.960 65 L HN -0.198 7.937 8.230 0.029 0.112 0.533 66 G N -5.029 103.271 108.800 -0.833 0.000 5.482 66 G HA2 0.142 3.880 3.960 -0.369 0.000 0.208 66 G HA3 0.142 3.677 3.960 -0.708 0.000 0.208 66 G C -1.736 172.724 174.900 -0.733 0.000 0.756 66 G CA 0.448 45.118 45.100 -0.717 0.000 0.682 66 G HN -0.375 7.168 8.290 -1.245 0.000 0.405 67 F N -0.694 119.261 119.950 0.008 0.000 2.654 67 F HA 0.458 4.988 4.527 0.004 0.000 0.334 67 F C -2.212 173.590 175.800 0.004 0.000 1.078 67 F CA -2.384 55.619 58.000 0.004 0.000 0.986 67 F CB 3.638 42.638 39.000 0.000 0.000 1.362 67 F HN -0.329 7.867 8.300 -0.173 0.000 0.498 68 E N -2.712 117.617 120.200 0.214 0.000 2.410 68 E HA 0.438 4.843 4.350 0.091 0.000 0.269 68 E C -2.372 174.273 176.600 0.075 0.000 0.937 68 E CA -1.840 54.624 56.400 0.108 0.000 0.793 68 E CB 3.134 32.878 29.700 0.074 0.000 1.314 68 E HN 0.416 8.928 8.360 0.253 0.000 0.447 69 A N 0.395 123.238 122.820 0.038 0.000 2.610 69 A HA 0.530 4.959 4.320 0.007 -0.104 0.291 69 A C -1.872 175.710 177.584 -0.003 0.000 1.086 69 A CA -0.526 51.516 52.037 0.009 0.000 0.677 69 A CB 2.940 21.937 19.000 -0.005 0.000 1.278 69 A HN 0.107 8.277 8.150 0.034 0.000 0.414 70 S N -1.804 113.888 115.700 -0.013 0.000 2.562 70 S HA 0.164 4.622 4.470 -0.020 0.000 0.274 70 S C -1.605 172.982 174.600 -0.023 0.000 1.160 70 S CA -0.444 57.746 58.200 -0.016 0.000 0.933 70 S CB 2.347 65.543 63.200 -0.007 0.000 1.100 70 S HN 0.561 8.754 8.310 -0.016 0.107 0.468 71 L N 5.326 126.532 121.223 -0.028 0.000 2.565 71 L HA -0.028 4.294 4.340 -0.031 0.000 0.275 71 L C -0.425 176.434 176.870 -0.017 0.000 1.137 71 L CA 0.475 55.299 54.840 -0.027 0.000 0.915 71 L CB -0.508 41.533 42.059 -0.030 0.000 1.232 71 L HN 0.573 8.785 8.230 -0.030 0.000 0.473 72 V N 4.888 124.793 119.914 -0.015 0.000 2.295 72 V HA -0.303 3.813 4.120 -0.007 0.000 0.246 72 V C 1.174 177.264 176.094 -0.007 0.000 1.049 72 V CA 3.114 65.408 62.300 -0.009 0.000 1.024 72 V CB 0.139 31.958 31.823 -0.007 0.000 0.648 72 V HN 0.028 8.207 8.190 -0.018 0.000 0.447 73 K N -0.912 119.482 120.400 -0.010 0.000 2.243 73 K HA -0.129 4.189 4.320 -0.004 0.000 0.232 73 K C -0.051 176.547 176.600 -0.004 0.000 1.237 73 K CA -0.669 55.614 56.287 -0.007 0.000 1.161 73 K CB -2.644 29.850 32.500 -0.010 0.000 1.505 73 K HN -0.041 8.200 8.250 -0.015 0.000 0.271 74 I N 1.703 122.271 120.570 -0.003 0.000 2.054 74 I HA -0.271 3.897 4.170 -0.003 0.000 0.231 74 I C 0.938 177.056 176.117 0.002 0.000 1.052 74 I CA 1.548 62.847 61.300 -0.002 0.000 1.320 74 I CB -0.167 37.832 38.000 -0.002 0.000 1.063 74 I HN 0.102 8.249 8.210 -0.003 0.062 0.393 75 E N 0.000 120.201 120.200 0.002 0.000 2.725 75 E HA 0.000 4.353 4.350 0.005 0.000 0.291 75 E CA 0.000 56.402 56.400 0.004 0.000 0.976 75 E CB 0.000 29.702 29.700 0.003 0.000 0.812 75 E HN 0.000 8.361 8.360 0.001 0.000 0.440