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 2hsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPTFKCAVK ALFDYKAQRE DELTFIKSAI IQNVEKQEGG WWRGDYGGKK DATA SEQUENCE QLWFPSNYVE EMVNPEGIHR D 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.902 174.900 0.003 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 1.107 116.808 115.700 0.003 0.000 2.359 2 S HA 0.286 4.762 4.470 0.009 0.000 0.148 2 S C -2.818 171.787 174.600 0.008 0.000 1.610 2 S CA -0.824 57.381 58.200 0.009 0.000 1.274 2 S CB 1.005 64.215 63.200 0.016 0.000 1.380 2 S HN 0.091 8.400 8.310 -0.002 0.000 0.380 3 P HA 0.061 4.479 4.420 -0.004 0.000 0.270 3 P C -0.779 176.536 177.300 0.025 0.000 1.242 3 P CA -0.296 62.805 63.100 0.003 0.000 0.768 3 P CB 0.230 31.925 31.700 -0.009 0.000 0.820 4 T N 2.277 116.852 114.554 0.034 0.000 2.787 4 T HA 0.144 4.560 4.350 0.111 0.000 0.297 4 T C -0.677 174.086 174.700 0.106 0.000 1.221 4 T CA -1.509 60.643 62.100 0.088 0.000 1.006 4 T CB 1.307 70.225 68.868 0.083 0.000 1.328 4 T HN -0.390 7.859 8.240 0.016 0.000 0.509 5 F N 1.636 121.596 119.950 0.016 0.000 2.263 5 F HA -0.190 4.348 4.527 0.019 0.000 0.275 5 F C 0.118 175.924 175.800 0.011 0.000 1.215 5 F CA 1.222 59.231 58.000 0.015 0.000 1.284 5 F CB 0.496 39.504 39.000 0.014 0.000 1.509 5 F HN -0.164 8.341 8.300 0.342 0.000 0.491 6 K N -1.830 118.690 120.400 0.199 0.000 2.598 6 K HA -0.239 4.156 4.320 0.125 0.000 0.593 6 K C -1.425 175.172 176.600 -0.005 0.000 2.574 6 K CA 0.647 56.998 56.287 0.107 0.000 1.992 6 K CB -0.060 32.514 32.500 0.123 0.000 2.737 6 K HN 0.035 8.549 8.250 0.440 0.000 0.172 7 C N 1.629 120.927 119.300 -0.003 0.000 2.416 7 C HA -0.096 4.340 4.460 -0.040 0.000 0.355 7 C C -1.325 173.679 174.990 0.023 0.000 1.211 7 C CA -0.123 58.887 59.018 -0.013 0.000 1.699 7 C CB -0.483 27.244 27.740 -0.021 0.000 2.310 7 C HN 0.167 8.406 8.230 0.016 0.000 0.539 8 A N 7.523 130.353 122.820 0.016 0.000 2.392 8 A HA 0.920 5.360 4.320 0.035 -0.099 0.283 8 A C -1.721 175.877 177.584 0.023 0.000 1.197 8 A CA -1.940 50.108 52.037 0.019 0.000 0.895 8 A CB 3.096 22.094 19.000 -0.004 0.000 1.400 8 A HN -0.091 8.056 8.150 -0.005 0.000 0.461 9 V N -6.717 113.173 119.914 -0.040 0.000 3.112 9 V HA 0.455 4.642 4.120 -0.043 -0.092 0.310 9 V C -2.545 173.453 176.094 -0.160 0.000 1.364 9 V CA -2.404 59.845 62.300 -0.085 0.000 1.058 9 V CB 3.970 35.722 31.823 -0.118 0.000 1.079 9 V HN -0.302 7.839 8.190 -0.082 0.000 0.463 10 K N 1.189 121.478 120.400 -0.185 0.000 2.701 10 K HA 0.434 4.854 4.320 -0.178 -0.207 0.212 10 K C -0.378 176.099 176.600 -0.206 0.000 1.035 10 K CA -1.481 54.704 56.287 -0.171 0.000 1.048 10 K CB 1.313 33.753 32.500 -0.100 0.000 1.234 10 K HN -0.539 7.598 8.250 -0.189 0.000 0.540 11 A N 6.435 129.083 122.820 -0.286 0.000 2.592 11 A HA -0.186 3.968 4.320 -0.277 0.000 0.250 11 A C -0.715 176.832 177.584 -0.061 0.000 1.017 11 A CA 1.235 53.146 52.037 -0.210 0.000 0.794 11 A CB 0.295 19.200 19.000 -0.159 0.000 0.917 11 A HN 0.332 8.253 8.150 -0.382 0.000 0.515 12 L N 2.970 124.133 121.223 -0.101 0.000 2.354 12 L HA 0.082 4.444 4.340 0.036 0.000 0.212 12 L C 0.269 177.326 176.870 0.312 0.000 1.091 12 L CA 1.461 56.304 54.840 0.005 0.000 0.828 12 L CB 0.477 42.437 42.059 -0.164 0.000 0.973 12 L HN 0.071 8.162 8.230 -0.232 0.000 0.461 13 F N -2.283 117.699 119.950 0.053 0.000 2.509 13 F HA 0.304 4.825 4.527 -0.010 0.000 0.334 13 F C -0.800 175.147 175.800 0.245 0.000 1.060 13 F CA -3.288 54.745 58.000 0.056 0.000 0.997 13 F CB 2.055 40.940 39.000 -0.192 0.000 1.271 13 F HN -0.766 7.589 8.300 0.092 0.000 0.488 14 D N -1.144 119.489 120.400 0.388 0.000 2.168 14 D HA -0.014 4.788 4.640 0.271 0.000 0.246 14 D C -1.810 174.621 176.300 0.220 0.000 1.050 14 D CA -0.975 53.181 54.000 0.261 0.000 0.857 14 D CB 1.784 42.658 40.800 0.124 0.000 1.169 14 D HN -0.132 8.401 8.370 0.271 0.000 0.453 15 Y N 5.284 125.468 120.300 -0.194 0.000 2.650 15 Y HA 0.242 4.684 4.550 -0.181 0.000 0.331 15 Y C -1.994 173.734 175.900 -0.286 0.000 1.082 15 Y CA -1.224 56.626 58.100 -0.417 0.000 1.171 15 Y CB 4.163 41.840 38.460 -1.306 0.000 1.326 15 Y HN 0.241 8.463 8.280 -0.096 0.000 0.513 16 K N 1.488 121.709 120.400 -0.298 0.000 2.950 16 K HA 0.210 4.552 4.320 0.037 0.000 0.199 16 K C -1.890 174.785 176.600 0.126 0.000 1.144 16 K CA 0.110 56.372 56.287 -0.041 0.000 0.983 16 K CB 0.427 32.856 32.500 -0.119 0.000 1.187 16 K HN 0.230 7.738 8.250 -1.237 0.000 0.595 17 A N 3.086 126.093 122.820 0.312 0.000 1.921 17 A HA 0.132 4.584 4.320 0.220 0.000 0.202 17 A C 0.320 177.999 177.584 0.158 0.000 1.721 17 A CA 0.043 52.239 52.037 0.266 0.000 1.025 17 A CB 0.865 20.039 19.000 0.290 0.000 1.060 17 A HN 0.162 8.518 8.150 0.304 -0.023 0.535 18 Q N -3.964 115.931 119.800 0.157 0.000 3.374 18 Q HA -0.369 4.088 4.340 0.152 -0.026 0.194 18 Q C -1.885 174.192 176.000 0.128 0.000 2.268 18 Q CA 2.355 58.238 55.803 0.133 0.000 0.784 18 Q CB -0.112 28.684 28.738 0.098 0.000 0.709 18 Q HN 0.605 8.991 8.270 0.175 -0.011 0.836 19 R N -3.744 116.828 120.500 0.119 0.000 2.884 19 R HA 0.151 4.563 4.340 0.120 0.000 0.185 19 R C -1.591 174.770 176.300 0.101 0.000 1.467 19 R CA 0.073 56.237 56.100 0.106 0.000 0.984 19 R CB -0.015 30.334 30.300 0.081 0.000 1.503 19 R HN -0.243 7.957 8.270 0.122 0.144 0.553 20 E N 1.855 122.127 120.200 0.119 0.000 2.676 20 E HA 0.174 4.578 4.350 0.091 0.000 0.225 20 E C -0.857 175.820 176.600 0.128 0.000 0.944 20 E CA -0.153 56.313 56.400 0.110 0.000 1.156 20 E CB 0.609 30.381 29.700 0.119 0.000 1.117 20 E HN 0.241 8.732 8.360 0.134 -0.050 0.523 21 D N -5.423 115.069 120.400 0.154 0.000 2.590 21 D HA -0.153 4.590 4.640 0.171 0.000 0.173 21 D C -1.605 174.862 176.300 0.279 0.000 0.839 21 D CA 0.545 54.676 54.000 0.219 0.000 0.951 21 D CB -0.945 40.015 40.800 0.268 0.000 1.049 21 D HN -0.040 8.352 8.370 0.142 0.063 0.477 22 E N -2.871 117.450 120.200 0.202 0.000 2.359 22 E HA 0.426 5.186 4.350 0.238 -0.266 0.266 22 E C -1.715 174.944 176.600 0.098 0.000 0.920 22 E CA -1.599 54.882 56.400 0.134 0.000 0.788 22 E CB 3.164 32.860 29.700 -0.006 0.000 1.279 22 E HN -0.725 7.689 8.360 0.167 0.047 0.438 23 L N -0.356 120.915 121.223 0.080 0.000 2.309 23 L HA 0.425 4.931 4.340 0.177 -0.059 0.261 23 L C -0.900 175.961 176.870 -0.016 0.000 1.021 23 L CA -1.083 53.870 54.840 0.188 0.000 0.823 23 L CB 2.093 44.434 42.059 0.469 0.000 1.366 23 L HN -0.134 8.156 8.230 0.099 0.000 0.423 24 T N 0.562 115.186 114.554 0.117 0.000 3.366 24 T HA 0.004 4.500 4.350 0.085 -0.095 0.249 24 T C 0.347 175.049 174.700 0.002 0.000 1.028 24 T CA -1.462 60.670 62.100 0.054 0.000 0.938 24 T CB -0.607 68.322 68.868 0.102 0.000 1.046 24 T HN 0.035 8.404 8.240 0.187 -0.018 0.587 25 F N -1.455 118.617 119.950 0.202 0.000 2.637 25 F HA -0.254 4.465 4.527 0.321 0.000 0.372 25 F C -1.272 174.589 175.800 0.101 0.000 1.107 25 F CA -1.607 56.453 58.000 0.100 0.000 1.325 25 F CB -0.380 38.367 39.000 -0.422 0.000 1.016 25 F HN -0.579 7.611 8.300 0.064 0.149 0.593 26 I N -5.253 115.510 120.570 0.321 0.000 2.924 26 I HA 0.407 4.891 4.170 0.196 -0.196 0.316 26 I C 0.352 176.611 176.117 0.236 0.000 1.014 26 I CA -3.988 57.451 61.300 0.232 0.000 1.106 26 I CB 2.106 40.204 38.000 0.163 0.000 1.311 26 I HN 0.239 8.659 8.210 0.351 0.000 0.502 27 K N 3.855 124.372 120.400 0.196 0.000 2.453 27 K HA -0.359 4.238 4.320 0.168 -0.177 0.280 27 K C 0.246 176.904 176.600 0.096 0.000 1.045 27 K CA 2.236 58.615 56.287 0.153 0.000 1.059 27 K CB -0.489 32.096 32.500 0.141 0.000 0.901 27 K HN 0.183 8.540 8.250 0.179 0.000 0.475 28 S N 1.141 116.872 115.700 0.052 0.000 1.901 28 S HA -0.273 4.198 4.470 0.001 0.000 0.250 28 S C -0.814 173.792 174.600 0.011 0.000 1.285 28 S CA 0.923 59.138 58.200 0.025 0.000 1.166 28 S CB -0.874 62.354 63.200 0.047 0.000 1.458 28 S HN 1.064 9.279 8.310 0.034 0.115 0.610 29 A N 2.360 125.173 122.820 -0.013 0.000 2.483 29 A HA -0.026 4.391 4.320 0.161 0.000 0.238 29 A C -1.772 175.685 177.584 -0.212 0.000 1.070 29 A CA 1.323 53.310 52.037 -0.083 0.000 0.770 29 A CB 0.935 19.672 19.000 -0.437 0.000 1.008 29 A HN -0.124 7.964 8.150 0.017 0.072 0.497 30 I N 1.167 121.720 120.570 -0.028 0.000 2.389 30 I HA 0.518 4.802 4.170 -0.182 -0.224 0.288 30 I C -0.715 175.377 176.117 -0.042 0.000 0.999 30 I CA -1.215 60.041 61.300 -0.074 0.000 1.129 30 I CB 1.349 39.359 38.000 0.017 0.000 1.288 30 I HN -0.169 8.217 8.210 0.293 0.000 0.444 31 I N 6.361 126.789 120.570 -0.237 0.000 2.607 31 I HA 0.407 4.709 4.170 -0.001 -0.133 0.305 31 I C -0.744 175.337 176.117 -0.061 0.000 0.995 31 I CA -1.790 59.388 61.300 -0.203 0.000 1.148 31 I CB 2.615 40.201 38.000 -0.690 0.000 1.323 31 I HN -0.425 7.598 8.210 -0.311 0.000 0.461 32 Q N 2.057 121.864 119.800 0.012 0.000 2.306 32 Q HA 0.306 4.666 4.340 0.033 0.000 0.269 32 Q C -1.281 174.755 176.000 0.060 0.000 1.053 32 Q CA -1.951 53.876 55.803 0.040 0.000 0.879 32 Q CB 3.770 32.535 28.738 0.046 0.000 1.344 32 Q HN -0.334 7.954 8.270 0.030 0.000 0.464 33 N N -1.896 116.835 118.700 0.052 0.000 2.527 33 N HA -0.435 4.321 4.740 0.027 0.000 0.293 33 N C -2.033 173.507 175.510 0.050 0.000 1.283 33 N CA 0.832 53.904 53.050 0.038 0.000 0.702 33 N CB -0.146 38.358 38.487 0.028 0.000 0.937 33 N HN 0.307 8.716 8.380 0.049 0.000 0.536 34 V N -0.234 119.704 119.914 0.041 0.000 2.864 34 V HA 0.510 4.929 4.120 0.095 -0.242 0.314 34 V C -1.152 174.866 176.094 -0.126 0.000 1.073 34 V CA -2.758 59.573 62.300 0.053 0.000 0.956 34 V CB 4.138 36.085 31.823 0.206 0.000 1.023 34 V HN -0.419 7.785 8.190 0.023 0.000 0.435 35 E N 4.615 124.661 120.200 -0.257 0.000 2.670 35 E HA 0.103 4.164 4.350 -0.481 0.000 0.349 35 E C -1.175 175.141 176.600 -0.474 0.000 0.918 35 E CA -0.065 56.108 56.400 -0.380 0.000 0.774 35 E CB 1.718 31.304 29.700 -0.190 0.000 1.409 35 E HN 0.298 8.541 8.360 -0.194 0.000 0.397 36 K N 5.410 125.299 120.400 -0.852 0.000 2.550 36 K HA -0.185 3.884 4.320 -0.770 -0.211 0.280 36 K C -0.609 175.876 176.600 -0.193 0.000 0.987 36 K CA 0.647 56.529 56.287 -0.676 0.000 1.048 36 K CB 0.015 32.172 32.500 -0.573 0.000 0.879 36 K HN 0.079 7.678 8.250 -1.085 0.000 0.491 37 Q N 4.730 124.535 119.800 0.009 0.000 2.266 37 Q HA 0.207 4.573 4.340 0.042 0.000 0.261 37 Q C -0.434 175.597 176.000 0.051 0.000 0.985 37 Q CA -1.759 54.093 55.803 0.080 0.000 0.873 37 Q CB 3.513 32.394 28.738 0.239 0.000 1.306 37 Q HN 0.807 9.004 8.270 0.073 0.117 0.447 38 E N 5.037 125.255 120.200 0.031 0.000 3.010 38 E HA -0.424 3.943 4.350 0.028 0.000 0.221 38 E C -0.195 176.440 176.600 0.058 0.000 1.162 38 E CA 1.760 58.178 56.400 0.031 0.000 0.916 38 E CB -2.089 27.619 29.700 0.014 0.000 1.029 38 E HN 0.688 9.064 8.360 0.027 0.000 0.509 39 G N 1.041 109.911 108.800 0.116 0.000 3.655 39 G HA2 -0.122 3.931 3.960 0.156 0.000 0.219 39 G HA3 -0.122 3.979 3.960 0.235 0.000 0.219 39 G C -0.856 174.256 174.900 0.354 0.000 0.933 39 G CA 0.058 45.291 45.100 0.222 0.000 0.856 39 G HN 0.140 8.484 8.290 0.097 0.005 0.523 40 G N -0.049 108.870 108.800 0.199 0.000 2.288 40 G HA2 -0.335 3.644 3.960 0.032 0.000 0.205 40 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.205 40 G C -1.944 172.535 174.900 -0.702 0.000 1.071 40 G CA -0.138 44.938 45.100 -0.039 0.000 0.788 40 G HN -0.044 8.340 8.290 0.156 0.000 0.491 41 W N -3.043 118.396 121.300 0.232 0.000 2.915 41 W HA 0.373 5.406 4.660 0.452 -0.101 0.337 41 W C -1.966 174.909 176.519 0.593 0.000 1.102 41 W CA -1.179 56.369 57.345 0.338 0.000 1.224 41 W CB 2.892 32.278 29.460 -0.124 0.000 1.416 41 W HN -0.767 7.476 8.180 0.105 0.000 0.503 42 W N -0.401 120.979 121.300 0.134 0.000 2.578 42 W HA 0.448 5.153 4.660 0.075 0.000 0.346 42 W C -0.633 175.401 176.519 -0.809 0.000 1.075 42 W CA -1.403 55.896 57.345 -0.077 0.000 1.233 42 W CB 2.758 32.191 29.460 -0.044 0.000 1.358 42 W HN 1.207 9.603 8.180 0.568 0.125 0.574 43 R N -1.411 118.742 120.500 -0.579 0.000 2.875 43 R HA 0.682 4.294 4.340 -1.589 -0.226 0.251 43 R C -0.553 175.680 176.300 -0.113 0.000 1.123 43 R CA -2.017 53.520 56.100 -0.938 0.000 1.064 43 R CB 4.148 33.991 30.300 -0.761 0.000 1.205 43 R HN 0.289 8.417 8.270 -0.236 0.000 0.503 44 G N -1.933 106.900 108.800 0.054 0.000 2.379 44 G HA2 -0.206 3.892 3.960 0.090 0.000 0.609 44 G HA3 -0.206 4.058 3.960 0.352 -0.093 0.609 44 G C -2.543 172.507 174.900 0.250 0.000 1.484 44 G CA -0.877 44.371 45.100 0.247 0.000 0.921 44 G HN -0.017 8.157 8.290 -0.193 0.000 0.658 45 D N 0.971 121.442 120.400 0.118 0.000 2.399 45 D HA -0.096 4.664 4.640 0.107 -0.056 0.241 45 D C -1.693 174.691 176.300 0.141 0.000 1.133 45 D CA -0.821 53.240 54.000 0.101 0.000 0.890 45 D CB 1.262 42.091 40.800 0.048 0.000 1.201 45 D HN 0.153 8.572 8.370 0.082 0.000 0.432 46 Y N 3.197 123.484 120.300 -0.021 0.000 2.347 46 Y HA 0.055 4.562 4.550 -0.073 0.000 0.339 46 Y C -0.644 175.258 175.900 0.004 0.000 1.152 46 Y CA -0.216 57.855 58.100 -0.050 0.000 1.321 46 Y CB 1.497 39.894 38.460 -0.105 0.000 1.137 46 Y HN 0.103 8.459 8.280 0.126 0.000 0.486 47 G N 7.340 115.908 108.800 -0.387 0.000 2.464 47 G HA2 -0.205 3.565 3.960 -0.316 0.000 0.216 47 G HA3 -0.205 3.590 3.960 -0.275 0.000 0.216 47 G C -1.221 173.608 174.900 -0.118 0.000 1.186 47 G CA -0.310 44.619 45.100 -0.286 0.000 1.010 47 G HN -0.010 8.082 8.290 -0.331 0.000 0.585 48 G N 1.322 110.080 108.800 -0.070 0.000 2.920 48 G HA2 0.088 4.027 3.960 -0.036 0.000 0.208 48 G HA3 0.088 4.033 3.960 -0.024 0.000 0.208 48 G C 0.035 174.930 174.900 -0.008 0.000 1.159 48 G CA 0.008 45.089 45.100 -0.032 0.000 0.784 48 G HN 0.396 8.644 8.290 -0.071 0.000 0.535 49 K N -0.158 120.244 120.400 0.003 0.000 2.209 49 K HA 0.182 4.518 4.320 0.026 0.000 0.238 49 K C -1.104 175.513 176.600 0.028 0.000 1.028 49 K CA -1.426 54.880 56.287 0.030 0.000 0.935 49 K CB 1.414 33.955 32.500 0.069 0.000 1.162 49 K HN -0.647 7.503 8.250 -0.012 0.093 0.485 50 K N 1.123 121.540 120.400 0.028 0.000 2.731 50 K HA 0.023 4.359 4.320 0.027 0.000 0.257 50 K C -1.544 175.050 176.600 -0.010 0.000 1.032 50 K CA -0.026 56.271 56.287 0.016 0.000 0.983 50 K CB 1.013 33.516 32.500 0.005 0.000 1.248 50 K HN 0.061 8.329 8.250 0.029 0.000 0.484 51 Q N -1.288 118.507 119.800 -0.009 0.000 2.419 51 Q HA -0.382 4.034 4.340 -0.092 -0.131 0.316 51 Q C -1.788 174.051 176.000 -0.268 0.000 1.434 51 Q CA 0.733 56.461 55.803 -0.125 0.000 0.780 51 Q CB -2.075 26.573 28.738 -0.149 0.000 1.083 51 Q HN 0.205 8.518 8.270 0.043 -0.016 0.357 52 L N -2.928 118.191 121.223 -0.174 0.000 2.718 52 L HA 0.116 4.294 4.340 -0.258 0.006 0.166 52 L C -1.067 175.329 176.870 -0.790 0.000 1.893 52 L CA -0.768 53.931 54.840 -0.235 0.000 2.845 52 L CB 1.397 43.529 42.059 0.121 0.000 2.993 52 L HN -0.767 7.498 8.230 0.060 0.000 0.684 53 W N -5.318 115.952 121.300 -0.049 0.000 3.138 53 W HA 0.683 5.139 4.660 -0.762 -0.253 0.331 53 W C -1.004 175.410 176.519 -0.175 0.000 1.166 53 W CA -1.599 55.538 57.345 -0.347 0.000 1.212 53 W CB 4.415 33.856 29.460 -0.032 0.000 1.399 53 W HN -0.590 7.626 8.180 0.159 0.060 0.514 54 F N -3.378 116.874 119.950 0.502 0.000 2.588 54 F HA 0.806 5.763 4.527 0.286 -0.258 0.314 54 F C -2.197 173.637 175.800 0.057 0.000 1.134 54 F CA -3.898 54.243 58.000 0.234 0.000 0.961 54 F CB 1.237 40.128 39.000 -0.182 0.000 1.239 54 F HN 0.753 8.690 8.300 -0.437 0.101 0.448 55 P HA 0.071 2.895 4.420 -2.659 0.000 0.267 55 P C 0.344 177.222 177.300 -0.705 0.000 1.201 55 P CA 0.004 62.526 63.100 -0.963 0.000 0.775 55 P CB 0.527 32.039 31.700 -0.315 0.000 0.854 56 S N -0.070 115.176 115.700 -0.757 0.000 2.577 56 S HA -0.029 3.826 4.470 -1.024 0.000 0.219 56 S C 0.300 174.717 174.600 -0.306 0.000 0.962 56 S CA 0.962 58.877 58.200 -0.475 0.000 0.921 56 S CB 0.304 63.564 63.200 0.099 0.000 0.789 56 S HN 0.045 7.699 8.310 -1.093 0.000 0.497 57 N N -1.873 116.695 118.700 -0.220 0.000 2.294 57 N HA -0.018 4.684 4.740 -0.065 0.000 0.186 57 N C -0.647 174.815 175.510 -0.080 0.000 1.107 57 N CA 1.802 54.841 53.050 -0.018 0.000 0.884 57 N CB 0.581 39.196 38.487 0.214 0.000 1.030 57 N HN 0.161 8.229 8.380 -0.288 0.139 0.482 58 Y N -2.443 117.663 120.300 -0.324 0.000 2.506 58 Y HA 0.115 4.236 4.550 -0.715 0.000 0.287 58 Y C 0.231 175.753 175.900 -0.630 0.000 1.147 58 Y CA 0.051 57.908 58.100 -0.405 0.000 1.241 58 Y CB 1.234 39.759 38.460 0.109 0.000 1.279 58 Y HN -0.495 7.619 8.280 0.014 0.175 0.527 59 V N -4.158 115.488 119.914 -0.448 0.000 3.295 59 V HA 0.062 3.889 4.120 -0.488 0.000 0.308 59 V C -1.464 174.194 176.094 -0.727 0.000 1.068 59 V CA -1.730 60.185 62.300 -0.642 0.000 1.062 59 V CB 1.187 32.509 31.823 -0.835 0.000 1.162 59 V HN -0.611 7.323 8.190 -0.427 0.000 0.456 60 E N -1.502 118.354 120.200 -0.572 0.000 2.343 60 E HA 0.255 4.394 4.350 -0.352 0.000 0.288 60 E C -1.528 174.980 176.600 -0.154 0.000 0.907 60 E CA -0.864 55.329 56.400 -0.345 0.000 0.792 60 E CB 3.183 32.737 29.700 -0.243 0.000 1.275 60 E HN -0.135 7.927 8.360 -0.498 0.000 0.402 61 E N 3.597 123.841 120.200 0.074 0.000 1.943 61 E HA -0.289 4.297 4.350 0.182 -0.127 0.254 61 E C -0.193 176.430 176.600 0.039 0.000 1.239 61 E CA 0.253 56.750 56.400 0.161 0.000 1.027 61 E CB -1.416 28.436 29.700 0.253 0.000 1.087 61 E HN 0.492 8.977 8.360 0.208 0.000 0.437 62 M N 0.625 120.217 119.600 -0.013 0.000 4.030 62 M HA -0.331 4.122 4.480 -0.045 0.000 0.157 62 M C -1.312 174.973 176.300 -0.024 0.000 1.530 62 M CA 0.858 56.141 55.300 -0.028 0.000 1.092 62 M CB -0.691 31.896 32.600 -0.021 0.000 1.345 62 M HN 0.327 8.575 8.290 -0.035 0.021 0.210 63 V N 0.163 120.055 119.914 -0.036 0.000 3.490 63 V HA -0.013 4.094 4.120 -0.021 0.000 0.315 63 V C -0.724 175.356 176.094 -0.023 0.000 1.284 63 V CA 0.035 62.317 62.300 -0.029 0.000 1.233 63 V CB -0.556 31.244 31.823 -0.038 0.000 1.101 63 V HN 0.165 8.325 8.190 -0.049 0.000 0.425 64 N N -0.733 117.953 118.700 -0.024 0.000 2.648 64 N HA 0.315 5.044 4.740 -0.018 0.000 0.261 64 N C -1.438 174.058 175.510 -0.022 0.000 1.138 64 N CA -1.738 51.299 53.050 -0.021 0.000 0.804 64 N CB 1.290 39.764 38.487 -0.022 0.000 1.237 64 N HN -0.524 7.676 8.380 -0.026 0.164 0.532 65 P HA -0.074 4.330 4.420 -0.026 0.000 0.327 65 P C -0.664 176.622 177.300 -0.024 0.000 1.414 65 P CA -0.072 63.014 63.100 -0.023 0.000 0.823 65 P CB 0.615 32.304 31.700 -0.018 0.000 1.899 66 E N -2.726 117.460 120.200 -0.022 0.000 9.124 66 E HA -0.289 4.051 4.350 -0.018 0.000 0.465 66 E C -1.181 175.401 176.600 -0.029 0.000 1.360 66 E CA 0.599 56.986 56.400 -0.023 0.000 2.361 66 E CB 0.164 29.851 29.700 -0.023 0.000 1.026 66 E HN 0.048 8.396 8.360 -0.020 0.000 0.374 67 G N -0.630 108.149 108.800 -0.035 0.000 2.380 67 G HA2 0.098 4.033 3.960 -0.043 0.000 0.305 67 G HA3 0.098 4.041 3.960 -0.029 0.000 0.305 67 G C -2.204 172.644 174.900 -0.086 0.000 1.672 67 G CA -0.467 44.608 45.100 -0.042 0.000 0.904 67 G HN -0.110 8.158 8.290 -0.037 0.000 0.686 68 I N 0.266 120.758 120.570 -0.130 0.000 2.863 68 I HA 0.259 4.076 4.170 -0.588 0.000 0.311 68 I C -0.454 175.508 176.117 -0.258 0.000 1.026 68 I CA -0.848 60.248 61.300 -0.339 0.000 1.077 68 I CB 2.189 40.046 38.000 -0.238 0.000 1.262 68 I HN -0.028 8.133 8.210 -0.082 0.000 0.461 69 H N 2.493 121.588 119.070 0.041 0.000 2.457 69 H HA 0.406 5.007 4.556 0.075 0.000 0.335 69 H C -0.174 175.176 175.328 0.037 0.000 1.115 69 H CA -0.699 55.382 56.048 0.055 0.000 1.219 69 H CB 1.228 31.025 29.762 0.059 0.000 1.471 69 H HN 0.117 7.490 8.280 -1.511 0.000 0.491 70 R N 2.507 123.082 120.500 0.125 0.000 0.882 70 R HA -0.061 4.307 4.340 0.046 0.000 0.048 70 R C -0.072 176.274 176.300 0.077 0.000 0.434 70 R CA 0.423 56.566 56.100 0.071 0.000 2.152 70 R CB 0.397 30.728 30.300 0.053 0.000 0.480 70 R HN 0.397 8.750 8.270 0.138 0.000 0.799 71 D N 0.000 120.429 120.400 0.049 0.000 0.000 71 D HA 0.000 4.668 4.640 0.046 0.000 0.000 71 D CA 0.000 54.022 54.000 0.037 0.000 0.000 71 D CB 0.000 40.813 40.800 0.022 0.000 0.000 71 D HN 0.000 8.393 8.370 0.038 0.000 0.000