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 1kqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEKAEFDIE GMTCAACANR IEKRLNKIEG VANAPVNFAL ETVTVEYNPK DATA SEQUENCE EASVSDLKEA VDKLGYKLKL KGEQDSIEGR 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 4.459 4.480 -0.035 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 T N 0.071 114.586 114.554 -0.067 0.000 0.541 2 T HA -0.341 4.000 4.350 -0.127 -0.067 0.774 2 T C -1.420 173.192 174.700 -0.146 0.000 0.992 2 T CA 0.718 62.757 62.100 -0.102 0.000 4.077 2 T CB 0.008 68.840 68.868 -0.061 0.000 2.303 2 T HN -0.033 8.171 8.240 -0.060 0.000 0.398 3 E N -2.099 117.973 120.200 -0.213 0.000 2.390 3 E HA 0.330 4.603 4.350 -0.129 0.000 0.277 3 E C -1.940 174.572 176.600 -0.147 0.000 0.939 3 E CA -1.406 54.875 56.400 -0.198 0.000 0.769 3 E CB 3.956 33.492 29.700 -0.272 0.000 1.251 3 E HN 0.413 8.627 8.360 -0.243 0.000 0.450 4 K N 1.551 121.897 120.400 -0.089 0.000 2.130 4 K HA 0.587 5.023 4.320 -0.041 -0.141 0.268 4 K C -0.788 175.768 176.600 -0.073 0.000 0.983 4 K CA -0.669 55.579 56.287 -0.065 0.000 0.893 4 K CB 1.843 34.303 32.500 -0.066 0.000 1.066 4 K HN 0.405 8.602 8.250 -0.088 0.000 0.450 5 A N 3.011 125.749 122.820 -0.136 0.000 2.455 5 A HA 0.353 4.698 4.320 -0.135 -0.106 0.300 5 A C -2.751 174.391 177.584 -0.736 0.000 1.040 5 A CA -1.075 50.796 52.037 -0.277 0.000 0.697 5 A CB 3.926 22.927 19.000 0.000 0.000 1.265 5 A HN 0.991 8.949 8.150 -0.158 0.097 0.407 6 E N 2.944 122.760 120.200 -0.640 0.000 2.224 6 E HA 0.972 5.183 4.350 -0.537 -0.184 0.265 6 E C -1.827 174.594 176.600 -0.298 0.000 0.878 6 E CA -1.835 54.282 56.400 -0.472 0.000 0.759 6 E CB 3.718 33.310 29.700 -0.180 0.000 1.164 6 E HN 0.589 8.663 8.360 -0.350 0.076 0.414 7 F N 3.166 123.117 119.950 0.001 0.000 2.576 7 F HA 0.665 5.373 4.527 -0.003 -0.183 0.313 7 F C -1.407 174.378 175.800 -0.025 0.000 1.078 7 F CA -3.146 54.849 58.000 -0.009 0.000 0.921 7 F CB 3.679 42.672 39.000 -0.012 0.000 1.232 7 F HN 1.045 9.225 8.300 -0.201 0.000 0.459 8 D N 1.338 121.841 120.400 0.172 0.000 2.233 8 D HA 0.458 5.232 4.640 0.035 -0.113 0.240 8 D C -1.151 175.171 176.300 0.037 0.000 1.074 8 D CA -0.794 53.245 54.000 0.064 0.000 0.838 8 D CB 2.367 43.193 40.800 0.043 0.000 1.124 8 D HN 0.584 8.960 8.370 0.193 0.110 0.475 9 I N 3.879 124.439 120.570 -0.016 0.000 2.404 9 I HA 0.395 4.722 4.170 -0.010 -0.163 0.293 9 I C -0.697 175.378 176.117 -0.070 0.000 0.992 9 I CA -1.309 59.962 61.300 -0.049 0.000 1.149 9 I CB 1.558 39.484 38.000 -0.124 0.000 1.315 9 I HN 0.615 8.801 8.210 -0.040 0.000 0.446 10 E N 4.601 124.789 120.200 -0.021 0.000 2.191 10 E HA 0.311 4.634 4.350 -0.047 0.000 0.263 10 E C -0.532 176.096 176.600 0.046 0.000 0.881 10 E CA -1.313 55.081 56.400 -0.011 0.000 0.757 10 E CB 2.671 32.374 29.700 0.004 0.000 1.147 10 E HN 0.564 8.821 8.360 0.017 0.113 0.414 11 G N 2.784 111.600 108.800 0.025 0.000 2.336 11 G HA2 -0.323 3.674 3.960 0.063 0.000 0.194 11 G HA3 -0.323 3.736 3.960 0.165 0.000 0.194 11 G C -1.275 173.693 174.900 0.114 0.000 0.999 11 G CA 0.300 45.458 45.100 0.097 0.000 0.669 11 G HN 0.584 8.855 8.290 -0.031 0.000 0.482 12 M N 0.145 119.725 119.600 -0.032 0.000 3.445 12 M HA 0.113 4.630 4.480 0.063 0.000 0.224 12 M C 0.099 176.352 176.300 -0.079 0.000 1.551 12 M CA 0.438 55.658 55.300 -0.133 0.000 1.671 12 M CB -2.047 30.255 32.600 -0.496 0.000 1.159 12 M HN -0.171 8.044 8.290 -0.124 0.000 0.547 13 T N -1.529 113.072 114.554 0.079 0.000 3.035 13 T HA -0.106 4.336 4.350 0.154 0.000 0.268 13 T C -0.042 174.855 174.700 0.329 0.000 1.109 13 T CA 1.254 63.455 62.100 0.167 0.000 1.119 13 T CB 0.323 69.267 68.868 0.127 0.000 0.900 13 T HN -0.090 8.188 8.240 0.114 0.030 0.503 14 C N -1.785 117.688 119.300 0.289 0.000 2.529 14 C HA 0.410 5.028 4.460 0.264 0.000 0.329 14 C C 0.760 175.963 174.990 0.354 0.000 1.194 14 C CA -3.038 56.147 59.018 0.278 0.000 1.779 14 C CB 3.314 31.137 27.740 0.139 0.000 2.322 14 C HN -0.992 7.321 8.230 0.209 0.041 0.500 15 A N 2.691 125.646 122.820 0.226 0.000 1.978 15 A HA -0.375 4.207 4.320 0.438 0.000 0.220 15 A C 1.248 178.911 177.584 0.132 0.000 1.170 15 A CA 3.123 55.284 52.037 0.206 0.000 0.636 15 A CB -0.799 18.213 19.000 0.021 0.000 0.810 15 A HN 0.657 8.843 8.150 0.060 0.000 0.448 16 A N -2.179 120.701 122.820 0.101 0.000 1.933 16 A HA -0.172 4.189 4.320 0.067 0.000 0.218 16 A C 2.234 179.879 177.584 0.102 0.000 1.175 16 A CA 2.631 54.718 52.037 0.084 0.000 0.628 16 A CB -1.102 17.941 19.000 0.072 0.000 0.814 16 A HN 0.540 8.721 8.150 0.097 0.028 0.444 17 C N -0.909 118.466 119.300 0.124 0.000 2.413 17 C HA -0.367 4.275 4.460 0.304 0.000 0.278 17 C C 2.302 177.255 174.990 -0.061 0.000 1.224 17 C CA 3.745 62.847 59.018 0.140 0.000 1.732 17 C CB -2.512 25.300 27.740 0.120 0.000 2.050 17 C HN -0.396 7.792 8.230 0.137 0.125 0.463 18 A N 0.400 123.151 122.820 -0.115 0.000 1.884 18 A HA -0.527 3.620 4.320 -0.287 0.000 0.219 18 A C 1.707 179.269 177.584 -0.038 0.000 1.197 18 A CA 3.443 55.400 52.037 -0.134 0.000 0.637 18 A CB -1.157 17.826 19.000 -0.028 0.000 0.827 18 A HN -0.357 7.778 8.150 -0.024 0.000 0.450 19 N N -2.044 116.671 118.700 0.024 0.000 2.149 19 N HA -0.367 4.390 4.740 0.028 0.000 0.188 19 N C 2.284 177.822 175.510 0.047 0.000 1.019 19 N CA 3.572 56.644 53.050 0.036 0.000 0.857 19 N CB 0.086 38.598 38.487 0.043 0.000 0.997 19 N HN 0.060 8.468 8.380 0.046 0.000 0.426 20 R N -0.816 119.729 120.500 0.075 0.000 2.096 20 R HA -0.280 4.109 4.340 0.083 0.000 0.235 20 R C 2.285 178.655 176.300 0.117 0.000 1.127 20 R CA 3.528 59.695 56.100 0.111 0.000 0.968 20 R CB -0.183 30.223 30.300 0.178 0.000 0.861 20 R HN 0.041 8.247 8.270 0.079 0.112 0.440 21 I N -0.502 120.130 120.570 0.103 0.000 2.127 21 I HA -0.567 3.691 4.170 0.148 0.000 0.241 21 I C 1.580 177.727 176.117 0.050 0.000 1.075 21 I CA 3.749 65.099 61.300 0.083 0.000 1.334 21 I CB -0.670 37.325 38.000 -0.008 0.000 1.040 21 I HN -0.391 7.735 8.210 0.051 0.115 0.405 22 E N 0.401 120.618 120.200 0.029 0.000 2.097 22 E HA -0.444 3.921 4.350 0.025 0.000 0.196 22 E C 2.769 179.388 176.600 0.031 0.000 1.000 22 E CA 3.115 59.531 56.400 0.027 0.000 0.804 22 E CB -0.529 29.184 29.700 0.021 0.000 0.740 22 E HN -0.196 8.174 8.360 0.016 0.000 0.454 23 K N -0.920 119.502 120.400 0.037 0.000 2.020 23 K HA -0.334 4.003 4.320 0.029 0.000 0.212 23 K C 2.722 179.341 176.600 0.033 0.000 1.050 23 K CA 3.057 59.365 56.287 0.035 0.000 0.929 23 K CB -0.225 32.298 32.500 0.039 0.000 0.714 23 K HN 0.087 8.361 8.250 0.041 0.000 0.443 24 R N -1.088 119.437 120.500 0.041 0.000 2.083 24 R HA -0.277 4.078 4.340 0.025 0.000 0.237 24 R C 2.730 179.043 176.300 0.022 0.000 1.137 24 R CA 2.481 58.601 56.100 0.033 0.000 0.951 24 R CB -0.312 30.015 30.300 0.044 0.000 0.851 24 R HN -0.297 7.939 8.270 0.056 0.068 0.434 25 L N -1.343 119.895 121.223 0.025 0.000 1.990 25 L HA -0.506 3.834 4.340 0.000 0.000 0.213 25 L C 2.274 179.153 176.870 0.015 0.000 1.072 25 L CA 3.556 58.405 54.840 0.015 0.000 0.755 25 L CB -0.676 41.398 42.059 0.025 0.000 0.889 25 L HN 0.488 8.630 8.230 0.035 0.110 0.432 26 N N -2.220 116.493 118.700 0.021 0.000 2.137 26 N HA -0.351 4.404 4.740 0.025 0.000 0.190 26 N C 0.918 176.440 175.510 0.019 0.000 1.017 26 N CA 3.300 56.363 53.050 0.022 0.000 0.859 26 N CB 0.100 38.600 38.487 0.022 0.000 1.002 26 N HN 0.105 8.391 8.380 0.024 0.108 0.428 27 K N -3.743 116.667 120.400 0.016 0.000 2.439 27 K HA -0.158 4.170 4.320 0.014 0.000 0.197 27 K C 0.257 176.863 176.600 0.009 0.000 1.041 27 K CA 0.541 56.836 56.287 0.013 0.000 0.970 27 K CB 0.165 32.672 32.500 0.012 0.000 0.773 27 K HN -0.795 7.339 8.250 0.017 0.127 0.479 28 I N -0.059 120.515 120.570 0.006 0.000 2.519 28 I HA -0.072 4.098 4.170 -0.000 0.000 0.287 28 I C -0.181 175.946 176.117 0.016 0.000 1.047 28 I CA -2.026 59.275 61.300 0.001 0.000 1.381 28 I CB -0.129 37.857 38.000 -0.022 0.000 1.417 28 I HN -0.271 7.755 8.210 0.006 0.188 0.540 29 E N 6.635 126.848 120.200 0.022 0.000 2.259 29 E HA -0.066 4.303 4.350 0.031 0.000 0.281 29 E C 0.387 177.020 176.600 0.055 0.000 1.037 29 E CA 0.230 56.650 56.400 0.033 0.000 0.854 29 E CB 0.224 29.940 29.700 0.027 0.000 1.051 29 E HN 0.344 8.713 8.360 0.015 0.000 0.409 30 G N 4.031 112.869 108.800 0.064 0.000 2.137 30 G HA2 -0.353 3.651 3.960 0.072 0.000 0.237 30 G HA3 -0.353 3.667 3.960 0.100 0.000 0.237 30 G C -1.198 173.786 174.900 0.141 0.000 1.002 30 G CA -0.007 45.147 45.100 0.091 0.000 0.702 30 G HN 0.509 8.829 8.290 0.051 0.000 0.515 31 V N -0.869 119.111 119.914 0.111 0.000 2.732 31 V HA -0.205 4.045 4.120 0.218 0.000 0.297 31 V C -1.578 174.578 176.094 0.103 0.000 1.060 31 V CA 0.197 62.573 62.300 0.128 0.000 1.038 31 V CB 1.149 33.011 31.823 0.065 0.000 1.003 31 V HN -0.949 7.250 8.190 0.075 0.036 0.481 32 A N 7.917 130.806 122.820 0.114 0.000 1.909 32 A HA 0.233 4.586 4.320 0.055 0.000 0.209 32 A C -0.756 176.860 177.584 0.053 0.000 1.247 32 A CA 1.062 53.141 52.037 0.070 0.000 0.660 32 A CB 1.635 20.670 19.000 0.059 0.000 0.910 32 A HN 0.973 9.116 8.150 0.161 0.104 0.465 33 N N -6.449 112.287 118.700 0.059 0.000 3.355 33 N HA 0.032 4.792 4.740 0.035 0.000 0.238 33 N C -2.711 172.822 175.510 0.038 0.000 1.466 33 N CA 0.178 53.251 53.050 0.039 0.000 0.882 33 N CB 2.365 40.867 38.487 0.024 0.000 1.406 33 N HN -0.123 8.207 8.380 0.085 0.101 0.500 34 A N -3.223 119.611 122.820 0.022 0.000 2.883 34 A HA 0.356 4.893 4.320 -0.001 -0.217 0.238 34 A C -2.887 174.702 177.584 0.007 0.000 1.307 34 A CA -0.483 51.563 52.037 0.014 0.000 1.267 34 A CB 0.508 19.527 19.000 0.032 0.000 1.294 34 A HN 0.401 8.562 8.150 0.019 0.000 0.834 35 P HA 0.115 4.687 4.420 0.007 -0.147 0.276 35 P C -1.317 175.980 177.300 -0.006 0.000 1.243 35 P CA -0.719 62.382 63.100 0.002 0.000 0.768 35 P CB 0.444 32.146 31.700 0.004 0.000 0.856 36 V N 4.180 124.090 119.914 -0.006 0.000 2.488 36 V HA -0.132 3.969 4.120 -0.033 0.000 0.277 36 V C -0.614 175.479 176.094 -0.002 0.000 1.046 36 V CA 0.074 62.360 62.300 -0.025 0.000 0.986 36 V CB 0.287 32.076 31.823 -0.057 0.000 0.989 36 V HN 0.735 9.384 8.190 0.001 -0.459 0.475 37 N N 7.603 126.295 118.700 -0.013 0.000 2.589 37 N HA 0.116 4.887 4.740 0.051 0.000 0.232 37 N C -0.721 174.812 175.510 0.039 0.000 1.015 37 N CA -1.145 51.919 53.050 0.023 0.000 0.931 37 N CB 1.151 39.641 38.487 0.005 0.000 1.150 37 N HN 0.514 8.872 8.380 -0.036 0.000 0.512 38 F N 9.142 129.074 119.950 -0.030 0.000 2.677 38 F HA -0.098 4.409 4.527 -0.033 0.000 0.358 38 F C -1.364 174.425 175.800 -0.019 0.000 1.266 38 F CA -0.282 57.701 58.000 -0.029 0.000 1.262 38 F CB -1.788 37.194 39.000 -0.029 0.000 1.684 38 F HN 0.437 8.872 8.300 0.225 0.000 0.671 39 A N 4.092 127.015 122.820 0.171 0.000 1.485 39 A HA -0.014 4.427 4.320 0.202 0.000 0.211 39 A C -0.589 177.025 177.584 0.050 0.000 1.759 39 A CA 0.777 52.895 52.037 0.135 0.000 1.385 39 A CB 0.742 19.799 19.000 0.095 0.000 1.293 39 A HN 0.490 8.610 8.150 0.056 0.064 0.400 40 L N -1.114 120.119 121.223 0.017 0.000 2.492 40 L HA 0.060 4.402 4.340 0.003 0.000 0.223 40 L C 0.420 177.270 176.870 -0.033 0.000 1.132 40 L CA 0.258 55.095 54.840 -0.004 0.000 0.850 40 L CB 0.368 42.424 42.059 -0.004 0.000 0.966 40 L HN -0.263 7.981 8.230 0.023 0.000 0.454 41 E N -3.874 116.283 120.200 -0.072 0.000 3.057 41 E HA -0.387 3.827 4.350 -0.227 0.000 0.296 41 E C -1.793 174.749 176.600 -0.096 0.000 0.943 41 E CA 0.791 57.111 56.400 -0.132 0.000 0.965 41 E CB -1.090 28.542 29.700 -0.113 0.000 1.485 41 E HN -0.466 7.800 8.360 -0.063 0.056 0.417 42 T N -1.533 112.980 114.554 -0.068 0.000 2.916 42 T HA 0.800 5.285 4.350 -0.015 -0.144 0.292 42 T C -2.344 172.331 174.700 -0.041 0.000 1.055 42 T CA -0.347 61.731 62.100 -0.036 0.000 1.009 42 T CB 3.472 72.325 68.868 -0.024 0.000 1.118 42 T HN -0.793 7.407 8.240 -0.065 0.000 0.497 43 V N 3.311 123.211 119.914 -0.024 0.000 2.680 43 V HA 0.448 4.542 4.120 -0.044 0.000 0.309 43 V C -2.328 173.690 176.094 -0.127 0.000 1.052 43 V CA -3.333 58.943 62.300 -0.042 0.000 0.908 43 V CB 3.644 35.475 31.823 0.012 0.000 1.001 43 V HN 1.060 9.256 8.190 0.008 0.000 0.431 44 T N 10.423 124.901 114.554 -0.127 0.000 2.929 44 T HA 0.316 4.634 4.350 -0.277 -0.135 0.331 44 T C -0.192 174.413 174.700 -0.158 0.000 1.120 44 T CA -0.207 61.786 62.100 -0.179 0.000 0.973 44 T CB -0.317 68.487 68.868 -0.106 0.000 1.036 44 T HN -0.087 8.107 8.240 -0.078 0.000 0.502 45 V N 8.112 127.868 119.914 -0.262 0.000 2.530 45 V HA -0.084 4.135 4.120 -0.019 -0.110 0.282 45 V C -1.824 174.283 176.094 0.021 0.000 1.048 45 V CA 0.194 62.439 62.300 -0.091 0.000 0.997 45 V CB 1.000 32.797 31.823 -0.045 0.000 0.987 45 V HN 1.075 8.944 8.190 -0.535 0.000 0.477 46 E N 7.214 127.475 120.200 0.102 0.000 2.191 46 E HA 0.873 5.477 4.350 0.108 -0.189 0.263 46 E C -1.137 175.610 176.600 0.246 0.000 0.881 46 E CA -1.800 54.676 56.400 0.126 0.000 0.757 46 E CB 2.771 32.495 29.700 0.040 0.000 1.147 46 E HN 0.765 9.057 8.360 0.081 0.116 0.414 47 Y N 2.994 123.298 120.300 0.006 0.000 2.853 47 Y HA 0.400 5.041 4.550 0.018 -0.081 0.326 47 Y C -3.338 172.573 175.900 0.019 0.000 1.384 47 Y CA -2.133 55.980 58.100 0.022 0.000 1.077 47 Y CB 2.021 40.508 38.460 0.044 0.000 1.395 47 Y HN 0.999 9.312 8.280 0.055 0.000 0.451 48 N N -2.100 116.593 118.700 -0.012 0.000 2.392 48 N HA 0.517 5.093 4.740 -0.273 0.000 0.283 48 N C -1.744 173.709 175.510 -0.096 0.000 1.003 48 N CA -3.298 49.666 53.050 -0.143 0.000 0.892 48 N CB 0.955 39.429 38.487 -0.021 0.000 1.193 48 N HN 0.054 8.590 8.380 0.260 0.000 0.487 49 P HA 0.198 4.892 4.420 0.204 -0.152 0.230 49 P C -1.505 175.818 177.300 0.039 0.000 1.791 49 P CA 0.020 63.111 63.100 -0.016 0.000 1.020 49 P CB -1.189 30.459 31.700 -0.088 0.000 1.977 50 K N 1.002 121.448 120.400 0.077 0.000 2.889 50 K HA 0.053 4.400 4.320 0.045 0.000 0.209 50 K C 0.526 177.168 176.600 0.070 0.000 1.651 50 K CA 0.724 57.044 56.287 0.055 0.000 1.170 50 K CB 1.726 34.244 32.500 0.029 0.000 1.981 50 K HN 0.113 8.380 8.250 0.131 0.062 0.522 51 E N -1.638 118.613 120.200 0.086 0.000 2.250 51 E HA -0.013 4.370 4.350 0.054 0.000 0.192 51 E C -0.259 176.393 176.600 0.087 0.000 0.986 51 E CA 0.861 57.306 56.400 0.074 0.000 0.849 51 E CB 1.028 30.767 29.700 0.065 0.000 0.797 51 E HN -0.384 8.313 8.360 0.096 -0.279 0.482 52 A N -2.293 120.615 122.820 0.146 0.000 2.387 52 A HA 0.291 4.641 4.320 0.051 0.000 0.298 52 A C -2.452 175.248 177.584 0.194 0.000 1.165 52 A CA -0.888 51.220 52.037 0.118 0.000 0.814 52 A CB 2.544 21.594 19.000 0.083 0.000 1.357 52 A HN -0.672 7.601 8.150 0.206 0.000 0.443 53 S N -3.013 112.721 115.700 0.058 0.000 2.570 53 S HA 0.247 4.965 4.470 0.414 0.000 0.270 53 S C 0.041 174.586 174.600 -0.091 0.000 1.149 53 S CA -0.692 57.582 58.200 0.123 0.000 0.837 53 S CB 3.278 66.535 63.200 0.095 0.000 1.124 53 S HN -0.079 8.188 8.310 -0.072 0.000 0.465 54 V N 4.039 123.975 119.914 0.036 0.000 2.287 54 V HA -0.403 3.609 4.120 -0.180 0.000 0.248 54 V C 0.420 176.407 176.094 -0.177 0.000 1.053 54 V CA 3.309 65.567 62.300 -0.069 0.000 1.027 54 V CB -0.038 31.861 31.823 0.128 0.000 0.646 54 V HN 0.160 8.515 8.190 0.275 0.000 0.447 55 S N -1.956 113.690 115.700 -0.089 0.000 2.383 55 S HA -0.392 4.004 4.470 -0.122 0.000 0.229 55 S C 1.755 176.297 174.600 -0.097 0.000 1.030 55 S CA 3.172 61.317 58.200 -0.092 0.000 1.002 55 S CB -0.840 62.336 63.200 -0.041 0.000 0.829 55 S HN 0.026 8.323 8.310 -0.021 0.000 0.467 56 D N 2.736 123.086 120.400 -0.083 0.000 2.077 56 D HA -0.128 4.479 4.640 -0.056 0.000 0.196 56 D C 2.057 178.298 176.300 -0.099 0.000 0.986 56 D CA 2.751 56.707 54.000 -0.073 0.000 0.829 56 D CB 0.220 40.988 40.800 -0.054 0.000 0.983 56 D HN -0.899 7.298 8.370 -0.072 0.129 0.453 57 L N -2.080 119.058 121.223 -0.141 0.000 2.131 57 L HA -0.219 4.064 4.340 -0.095 0.000 0.210 57 L C 1.991 178.776 176.870 -0.142 0.000 1.092 57 L CA 2.925 57.683 54.840 -0.137 0.000 0.759 57 L CB -0.851 41.106 42.059 -0.169 0.000 0.903 57 L HN -0.200 7.929 8.230 -0.170 0.000 0.435 58 K N -0.375 119.901 120.400 -0.207 0.000 2.034 58 K HA -0.484 3.692 4.320 -0.239 0.000 0.214 58 K C 2.021 178.554 176.600 -0.112 0.000 1.051 58 K CA 3.251 59.415 56.287 -0.204 0.000 0.931 58 K CB -1.002 31.359 32.500 -0.233 0.000 0.715 58 K HN 0.441 8.542 8.250 -0.236 0.007 0.446 59 E N -1.250 118.895 120.200 -0.092 0.000 2.118 59 E HA -0.299 4.015 4.350 -0.061 0.000 0.195 59 E C 2.068 178.638 176.600 -0.050 0.000 0.992 59 E CA 3.047 59.409 56.400 -0.063 0.000 0.804 59 E CB -0.220 29.448 29.700 -0.054 0.000 0.741 59 E HN -0.509 7.711 8.360 -0.101 0.080 0.458 60 A N -0.412 122.380 122.820 -0.048 0.000 1.933 60 A HA -0.217 4.087 4.320 -0.027 0.000 0.218 60 A C 2.487 180.070 177.584 -0.002 0.000 1.175 60 A CA 3.160 55.181 52.037 -0.027 0.000 0.628 60 A CB -0.716 18.267 19.000 -0.027 0.000 0.814 60 A HN -0.252 7.759 8.150 -0.063 0.101 0.444 61 V N -2.064 117.856 119.914 0.009 0.000 2.270 61 V HA -0.544 3.671 4.120 0.158 0.000 0.245 61 V C 2.127 178.247 176.094 0.044 0.000 1.043 61 V CA 4.283 66.635 62.300 0.087 0.000 1.014 61 V CB -0.856 31.018 31.823 0.086 0.000 0.645 61 V HN 0.123 8.213 8.190 -0.026 0.085 0.447 62 D N 1.112 121.505 120.400 -0.012 0.000 2.158 62 D HA -0.263 4.528 4.640 -0.045 -0.178 0.197 62 D C 2.915 179.160 176.300 -0.093 0.000 0.995 62 D CA 3.518 57.488 54.000 -0.050 0.000 0.846 62 D CB -0.186 40.585 40.800 -0.049 0.000 0.941 62 D HN 0.212 8.568 8.370 -0.024 0.000 0.456 63 K N -1.182 119.175 120.400 -0.073 0.000 2.160 63 K HA -0.265 4.010 4.320 -0.076 0.000 0.206 63 K C 2.036 178.562 176.600 -0.124 0.000 1.047 63 K CA 2.242 58.482 56.287 -0.079 0.000 0.930 63 K CB -0.163 32.308 32.500 -0.049 0.000 0.720 63 K HN 0.184 8.289 8.250 -0.051 0.115 0.450 64 L N -4.945 116.171 121.223 -0.178 0.000 2.270 64 L HA -0.199 4.020 4.340 -0.201 0.000 0.210 64 L C 0.472 176.999 176.870 -0.570 0.000 1.104 64 L CA 0.834 55.483 54.840 -0.319 0.000 0.804 64 L CB 0.661 42.563 42.059 -0.261 0.000 0.937 64 L HN -0.300 7.683 8.230 -0.133 0.166 0.450 65 G N -4.513 103.949 108.800 -0.562 0.000 3.330 65 G HA2 -0.202 3.605 3.960 -0.254 0.000 0.197 65 G HA3 -0.202 3.492 3.960 -0.443 0.000 0.197 65 G C -1.761 172.923 174.900 -0.360 0.000 1.284 65 G CA -0.541 44.300 45.100 -0.433 0.000 0.921 65 G HN -0.232 7.700 8.290 -0.395 0.122 0.466 66 Y N 0.009 120.296 120.300 -0.022 0.000 2.511 66 Y HA -0.081 4.454 4.550 -0.026 0.000 0.347 66 Y C -0.560 175.320 175.900 -0.034 0.000 1.257 66 Y CA -1.987 56.097 58.100 -0.028 0.000 1.469 66 Y CB -0.357 38.084 38.460 -0.031 0.000 1.353 66 Y HN -0.510 6.620 8.280 -1.916 0.000 0.617 67 K N -1.448 119.043 120.400 0.151 0.000 2.087 67 K HA 0.354 4.699 4.320 0.043 0.000 0.255 67 K C -1.128 175.511 176.600 0.065 0.000 0.988 67 K CA -1.211 55.117 56.287 0.069 0.000 0.915 67 K CB 2.475 34.993 32.500 0.030 0.000 1.043 67 K HN 0.389 8.735 8.250 0.162 0.000 0.457 68 L N 0.994 122.226 121.223 0.014 0.000 2.424 68 L HA 1.037 5.593 4.340 0.009 -0.210 0.258 68 L C -2.308 174.528 176.870 -0.057 0.000 0.995 68 L CA -0.959 53.871 54.840 -0.017 0.000 0.821 68 L CB 4.330 46.361 42.059 -0.047 0.000 1.383 68 L HN 0.494 8.720 8.230 -0.008 0.000 0.410 69 K N 1.149 121.524 120.400 -0.042 0.000 2.548 69 K HA 0.378 4.647 4.320 -0.085 0.000 0.282 69 K C -2.373 174.250 176.600 0.038 0.000 1.006 69 K CA -1.543 54.723 56.287 -0.036 0.000 0.892 69 K CB 3.182 35.681 32.500 -0.001 0.000 1.499 69 K HN 0.116 8.370 8.250 0.007 0.000 0.433 70 L N 0.370 121.632 121.223 0.065 0.000 2.483 70 L HA -0.070 4.537 4.340 0.445 0.000 0.276 70 L C -0.662 176.315 176.870 0.178 0.000 1.213 70 L CA 1.758 56.723 54.840 0.208 0.000 0.843 70 L CB 0.628 42.774 42.059 0.144 0.000 1.107 70 L HN 0.348 8.588 8.230 0.017 0.000 0.487 71 K N 4.070 124.590 120.400 0.200 0.000 2.485 71 K HA 0.232 4.597 4.320 0.076 0.000 0.200 71 K C -0.194 176.440 176.600 0.057 0.000 1.344 71 K CA -0.474 55.871 56.287 0.096 0.000 0.948 71 K CB 3.208 35.750 32.500 0.070 0.000 1.454 71 K HN 0.746 9.115 8.250 0.296 0.059 0.502 72 G N -1.337 107.491 108.800 0.046 0.000 2.428 72 G HA2 0.212 4.190 3.960 0.030 0.000 0.305 72 G HA3 0.212 4.169 3.960 -0.006 0.000 0.305 72 G C -2.937 171.956 174.900 -0.011 0.000 1.260 72 G CA 0.890 45.998 45.100 0.014 0.000 0.853 72 G HN -0.286 7.937 8.290 0.059 0.101 0.480 73 E N -1.743 118.443 120.200 -0.024 0.000 3.279 73 E HA 0.014 4.389 4.350 -0.074 -0.069 0.132 73 E C -2.053 174.525 176.600 -0.038 0.000 0.907 73 E CA -0.143 56.236 56.400 -0.035 0.000 1.491 73 E CB 0.045 29.748 29.700 0.005 0.000 1.021 73 E HN 0.329 8.679 8.360 -0.017 0.000 0.390 74 Q N 0.755 120.531 119.800 -0.039 0.000 2.855 74 Q HA 0.076 4.394 4.340 -0.037 0.000 0.297 74 Q C -1.679 174.301 176.000 -0.033 0.000 0.740 74 Q CA 0.571 56.355 55.803 -0.033 0.000 1.027 74 Q CB 0.736 29.461 28.738 -0.022 0.000 1.482 74 Q HN -0.362 7.882 8.270 -0.044 0.000 0.373 75 D N -3.225 117.148 120.400 -0.044 0.000 2.740 75 D HA -0.357 4.409 4.640 -0.048 -0.155 0.231 75 D C -1.037 175.246 176.300 -0.030 0.000 1.194 75 D CA 1.178 55.154 54.000 -0.039 0.000 0.673 75 D CB -1.810 38.971 40.800 -0.033 0.000 0.995 75 D HN -0.282 8.054 8.370 -0.056 0.000 0.411 76 S N -1.417 114.265 115.700 -0.030 0.000 2.930 76 S HA 0.049 4.510 4.470 -0.017 0.000 0.253 76 S C 0.849 175.439 174.600 -0.018 0.000 1.083 76 S CA 0.786 58.974 58.200 -0.020 0.000 0.836 76 S CB 2.595 65.785 63.200 -0.016 0.000 0.814 76 S HN -0.016 8.680 8.310 -0.039 -0.410 0.467 77 I N -1.741 118.816 120.570 -0.023 0.000 4.713 77 I HA -0.540 3.616 4.170 -0.025 0.000 0.044 77 I C -1.069 175.044 176.117 -0.008 0.000 0.627 77 I CA 3.380 64.668 61.300 -0.019 0.000 0.714 77 I CB -0.593 37.396 38.000 -0.018 0.000 0.668 77 I HN 0.531 9.156 8.210 -0.032 -0.435 0.156 78 E N -0.815 119.382 120.200 -0.005 0.000 8.706 78 E HA -0.270 4.080 4.350 -0.001 0.000 0.467 78 E C -1.101 175.499 176.600 0.001 0.000 1.156 78 E CA 1.331 57.731 56.400 -0.001 0.000 2.010 78 E CB 0.592 30.293 29.700 0.002 0.000 1.008 78 E HN 0.066 8.354 8.360 -0.007 0.067 0.266 79 G N -0.628 108.173 108.800 0.002 0.000 2.367 79 G HA2 0.013 3.975 3.960 0.004 0.000 0.272 79 G HA3 0.013 3.974 3.960 0.002 0.000 0.272 79 G C -2.327 172.575 174.900 0.003 0.000 1.271 79 G CA -0.572 44.530 45.100 0.003 0.000 0.893 79 G HN -0.336 7.956 8.290 0.002 0.000 0.485 80 R N 0.000 120.502 120.500 0.004 0.000 2.786 80 R HA 0.000 4.342 4.340 0.004 0.000 0.208 80 R CA 0.000 56.103 56.100 0.004 0.000 0.921 80 R CB 0.000 30.303 30.300 0.005 0.000 0.687 80 R HN 0.000 8.272 8.270 0.004 0.000 0.535