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 1jw2_7_A DATA FIRST_RESID 1 DATA SEQUENCE MSEKPLTKTD YLMRLRRCQT IDTLERVIEK NKYELSDNEL AVFYSAADHR DATA SEQUENCE LAELTMNKLY DKIPSSVWKF IR 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 4.491 4.480 0.019 0.000 0.000 1 M C 0.000 176.313 176.300 0.022 0.000 0.000 1 M CA 0.000 55.312 55.300 0.020 0.000 0.000 1 M CB 0.000 32.613 32.600 0.021 0.000 0.000 2 S N -1.395 114.320 115.700 0.024 0.000 5.084 2 S HA 0.121 4.605 4.470 0.023 0.000 0.156 2 S C -1.241 173.373 174.600 0.024 0.000 1.073 2 S CA -0.078 58.137 58.200 0.026 0.000 1.336 2 S CB 1.852 65.071 63.200 0.031 0.000 1.919 2 S HN -0.072 8.253 8.310 0.024 0.000 0.624 3 E N 1.138 121.355 120.200 0.028 0.000 2.343 3 E HA 0.152 4.515 4.350 0.021 0.000 0.278 3 E C -1.063 175.556 176.600 0.031 0.000 0.910 3 E CA -0.118 56.298 56.400 0.026 0.000 0.757 3 E CB 2.468 32.184 29.700 0.025 0.000 1.218 3 E HN -0.071 8.309 8.360 0.033 0.000 0.435 4 K N 2.887 123.302 120.400 0.025 0.000 1.985 4 K HA -0.091 4.245 4.320 0.026 0.000 0.210 4 K C -0.231 176.392 176.600 0.037 0.000 1.047 4 K CA 2.928 59.231 56.287 0.027 0.000 0.932 4 K CB -1.232 31.279 32.500 0.019 0.000 0.716 4 K HN 0.214 8.476 8.250 0.020 0.000 0.439 5 P HA 0.026 4.479 4.420 0.055 0.000 0.246 5 P C -1.237 176.112 177.300 0.080 0.000 1.686 5 P CA -0.863 62.266 63.100 0.050 0.000 0.867 5 P CB -1.224 30.493 31.700 0.028 0.000 1.733 6 L N -4.046 117.236 121.223 0.098 0.000 0.622 6 L HA -0.425 4.159 4.340 0.128 -0.167 0.357 6 L C -0.423 176.510 176.870 0.104 0.000 1.005 6 L CA 0.716 55.647 54.840 0.151 0.000 1.222 6 L CB -1.273 40.986 42.059 0.334 0.000 0.023 6 L HN -0.223 7.943 8.230 0.076 0.110 0.106 7 T N -4.019 110.600 114.554 0.109 0.000 2.883 7 T HA 0.447 4.809 4.350 0.022 0.000 0.284 7 T C 0.291 175.028 174.700 0.062 0.000 1.041 7 T CA -1.925 60.208 62.100 0.056 0.000 1.007 7 T CB 2.238 71.133 68.868 0.044 0.000 1.220 7 T HN 0.373 9.086 8.240 0.137 -0.391 0.552 8 K N -0.648 119.761 120.400 0.015 0.000 2.160 8 K HA -0.358 3.950 4.320 -0.021 0.000 0.206 8 K C 1.739 178.355 176.600 0.028 0.000 1.047 8 K CA 3.181 59.466 56.287 -0.004 0.000 0.930 8 K CB -0.764 31.712 32.500 -0.039 0.000 0.720 8 K HN 0.396 8.649 8.250 0.004 0.000 0.450 9 T N -0.629 113.951 114.554 0.043 0.000 2.896 9 T HA -0.155 4.207 4.350 0.020 0.000 0.263 9 T C 1.811 176.560 174.700 0.081 0.000 1.050 9 T CA 3.586 65.714 62.100 0.047 0.000 1.140 9 T CB -0.862 68.035 68.868 0.047 0.000 0.877 9 T HN -0.063 8.177 8.240 0.042 0.026 0.457 10 D N 2.603 123.078 120.400 0.125 0.000 2.106 10 D HA -0.274 4.413 4.640 0.078 0.000 0.191 10 D C 2.357 178.750 176.300 0.155 0.000 0.997 10 D CA 4.044 58.129 54.000 0.141 0.000 0.834 10 D CB -0.286 40.632 40.800 0.196 0.000 0.956 10 D HN -0.717 7.629 8.370 0.122 0.097 0.448 11 Y N -1.193 119.127 120.300 0.032 0.000 2.263 11 Y HA -0.198 4.395 4.550 0.072 0.000 0.292 11 Y C 2.290 178.200 175.900 0.018 0.000 1.130 11 Y CA 2.780 60.916 58.100 0.060 0.000 1.179 11 Y CB -0.014 38.519 38.460 0.122 0.000 0.998 11 Y HN -0.712 7.870 8.280 0.504 0.000 0.532 12 L N 0.725 122.027 121.223 0.133 0.000 2.012 12 L HA -0.432 3.896 4.340 -0.020 0.000 0.210 12 L C 1.494 178.356 176.870 -0.013 0.000 1.073 12 L CA 3.279 58.123 54.840 0.006 0.000 0.748 12 L CB -0.571 41.455 42.059 -0.055 0.000 0.891 12 L HN -0.544 7.779 8.230 0.156 0.000 0.431 13 M N -4.590 115.013 119.600 0.005 0.000 2.254 13 M HA -0.266 4.204 4.480 -0.017 0.000 0.265 13 M C 2.209 178.503 176.300 -0.011 0.000 1.066 13 M CA 3.063 58.360 55.300 -0.005 0.000 1.123 13 M CB -0.588 32.017 32.600 0.008 0.000 1.388 13 M HN 0.030 8.337 8.290 0.028 0.000 0.425 14 R N -1.043 119.448 120.500 -0.015 0.000 2.189 14 R HA -0.221 4.097 4.340 -0.037 0.000 0.218 14 R C 1.895 178.183 176.300 -0.020 0.000 1.074 14 R CA 2.564 58.639 56.100 -0.041 0.000 0.991 14 R CB -0.138 30.092 30.300 -0.115 0.000 0.883 14 R HN -0.680 7.506 8.270 -0.001 0.084 0.457 15 L N -1.724 119.501 121.223 0.002 0.000 2.044 15 L HA -0.197 4.169 4.340 0.042 0.000 0.205 15 L C 1.612 178.477 176.870 -0.009 0.000 1.075 15 L CA 2.863 57.710 54.840 0.012 0.000 0.747 15 L CB 0.035 42.087 42.059 -0.012 0.000 0.903 15 L HN 0.091 8.188 8.230 0.008 0.137 0.435 16 R N -1.837 118.649 120.500 -0.023 0.000 2.241 16 R HA -0.306 4.018 4.340 -0.027 0.000 0.224 16 R C 1.209 177.502 176.300 -0.012 0.000 1.101 16 R CA 2.151 58.236 56.100 -0.024 0.000 0.995 16 R CB -0.376 29.905 30.300 -0.032 0.000 0.870 16 R HN -0.769 7.484 8.270 -0.028 0.000 0.463 17 R N -3.728 116.766 120.500 -0.010 0.000 2.170 17 R HA -0.224 4.112 4.340 -0.007 0.000 0.242 17 R C 0.603 176.902 176.300 -0.003 0.000 1.145 17 R CA 1.605 57.701 56.100 -0.007 0.000 0.984 17 R CB -0.290 30.003 30.300 -0.011 0.000 0.869 17 R HN -0.397 7.700 8.270 -0.012 0.165 0.455 18 C N -2.057 117.243 119.300 0.001 0.000 2.801 18 C HA -0.184 4.279 4.460 0.006 0.000 0.376 18 C C 1.442 176.433 174.990 0.002 0.000 1.323 18 C CA 1.374 60.395 59.018 0.005 0.000 2.170 18 C CB 1.360 29.107 27.740 0.012 0.000 2.650 18 C HN -0.569 7.624 8.230 0.001 0.038 0.736 19 Q N 1.795 121.598 119.800 0.004 0.000 2.096 19 Q HA -0.075 4.266 4.340 0.002 0.000 0.197 19 Q C -0.203 175.799 176.000 0.002 0.000 0.964 19 Q CA 1.718 57.523 55.803 0.003 0.000 0.838 19 Q CB 0.140 28.881 28.738 0.004 0.000 0.906 19 Q HN 0.366 8.640 8.270 0.007 0.000 0.444 20 T N -2.978 111.578 114.554 0.004 0.000 2.816 20 T HA 0.182 4.532 4.350 -0.000 0.000 0.299 20 T C -0.619 174.084 174.700 0.004 0.000 1.230 20 T CA -1.890 60.212 62.100 0.003 0.000 1.007 20 T CB 1.489 70.359 68.868 0.004 0.000 1.289 20 T HN -0.786 7.458 8.240 0.006 0.000 0.508 21 I N 1.751 122.322 120.570 0.001 0.000 2.546 21 I HA -0.304 3.866 4.170 0.000 0.000 0.255 21 I C 0.828 176.951 176.117 0.010 0.000 1.163 21 I CA 1.411 62.712 61.300 0.002 0.000 1.457 21 I CB 0.193 38.191 38.000 -0.004 0.000 1.092 21 I HN 0.374 8.584 8.210 -0.000 0.000 0.434 22 D N 0.817 121.223 120.400 0.010 0.000 2.106 22 D HA -0.308 4.341 4.640 0.015 0.000 0.191 22 D C 2.338 178.649 176.300 0.019 0.000 0.997 22 D CA 4.680 58.688 54.000 0.014 0.000 0.834 22 D CB -0.267 40.539 40.800 0.011 0.000 0.956 22 D HN -0.401 7.952 8.370 0.008 0.021 0.448 23 T N 0.731 115.296 114.554 0.018 0.000 2.942 23 T HA -0.207 4.157 4.350 0.023 0.000 0.265 23 T C 1.543 176.263 174.700 0.033 0.000 1.062 23 T CA 2.637 64.751 62.100 0.023 0.000 1.139 23 T CB -0.074 68.805 68.868 0.019 0.000 0.883 23 T HN -0.302 7.947 8.240 0.015 0.000 0.468 24 L N 1.502 122.744 121.223 0.031 0.000 2.093 24 L HA -0.311 4.064 4.340 0.057 0.000 0.208 24 L C 1.464 178.370 176.870 0.060 0.000 1.085 24 L CA 2.594 57.461 54.840 0.045 0.000 0.755 24 L CB 0.018 42.092 42.059 0.025 0.000 0.904 24 L HN -0.540 7.624 8.230 0.022 0.080 0.435 25 E N -1.119 119.107 120.200 0.042 0.000 2.160 25 E HA -0.452 3.926 4.350 0.047 0.000 0.195 25 E C 1.661 178.302 176.600 0.068 0.000 0.991 25 E CA 3.344 59.773 56.400 0.048 0.000 0.810 25 E CB -0.273 29.447 29.700 0.033 0.000 0.742 25 E HN 0.527 8.783 8.360 0.031 0.123 0.466 26 R N -2.593 117.943 120.500 0.060 0.000 2.115 26 R HA -0.234 4.138 4.340 0.052 0.000 0.230 26 R C 2.177 178.527 176.300 0.083 0.000 1.111 26 R CA 2.997 59.132 56.100 0.059 0.000 0.976 26 R CB -0.213 30.113 30.300 0.043 0.000 0.870 26 R HN -0.730 7.439 8.270 0.050 0.131 0.445 27 V N 0.278 120.258 119.914 0.109 0.000 2.719 27 V HA -0.209 3.973 4.120 0.104 0.000 0.252 27 V C 0.848 177.101 176.094 0.266 0.000 1.065 27 V CA 1.681 64.070 62.300 0.148 0.000 1.086 27 V CB 0.121 32.036 31.823 0.153 0.000 0.700 27 V HN -0.305 7.812 8.190 0.099 0.132 0.467 28 I N 0.472 121.221 120.570 0.298 0.000 2.264 28 I HA -0.512 4.180 4.170 0.869 0.000 0.248 28 I C 2.603 178.947 176.117 0.377 0.000 1.111 28 I CA 3.230 64.794 61.300 0.440 0.000 1.382 28 I CB -1.679 36.422 38.000 0.169 0.000 1.060 28 I HN -0.077 8.121 8.210 0.195 0.129 0.418 29 E N -1.120 119.199 120.200 0.199 0.000 2.072 29 E HA -0.234 4.208 4.350 0.154 0.000 0.190 29 E C 2.184 178.853 176.600 0.116 0.000 0.982 29 E CA 2.732 59.215 56.400 0.137 0.000 0.803 29 E CB -0.581 29.165 29.700 0.076 0.000 0.755 29 E HN -0.584 7.863 8.360 0.160 0.009 0.453 30 K N -0.442 120.013 120.400 0.092 0.000 2.026 30 K HA -0.329 4.033 4.320 0.069 0.000 0.208 30 K C 2.595 179.199 176.600 0.007 0.000 1.048 30 K CA 2.977 59.299 56.287 0.058 0.000 0.929 30 K CB 0.064 32.589 32.500 0.042 0.000 0.713 30 K HN -0.706 7.540 8.250 0.103 0.065 0.439 31 N N -1.527 117.119 118.700 -0.091 0.000 2.244 31 N HA -0.240 4.445 4.740 -0.299 -0.125 0.183 31 N C 2.045 177.335 175.510 -0.367 0.000 1.016 31 N CA 3.252 56.050 53.050 -0.420 0.000 0.866 31 N CB 0.130 37.930 38.487 -1.145 0.000 0.980 31 N HN 0.311 8.572 8.380 -0.001 0.119 0.430 32 K N -1.359 119.003 120.400 -0.064 0.000 2.063 32 K HA -0.312 4.089 4.320 0.136 0.000 0.208 32 K C 0.757 177.442 176.600 0.141 0.000 1.048 32 K CA 3.001 59.363 56.287 0.125 0.000 0.928 32 K CB 0.120 32.770 32.500 0.251 0.000 0.713 32 K HN -0.519 7.658 8.250 0.060 0.109 0.442 33 Y N -4.418 115.867 120.300 -0.026 0.000 2.457 33 Y HA 0.003 4.544 4.550 -0.014 0.000 0.263 33 Y C 0.725 176.598 175.900 -0.045 0.000 1.164 33 Y CA 0.276 58.362 58.100 -0.023 0.000 1.274 33 Y CB 0.668 39.124 38.460 -0.006 0.000 1.097 33 Y HN -0.804 7.589 8.280 0.203 0.009 0.523 34 E N 0.107 120.291 120.200 -0.026 0.000 2.011 34 E HA -0.165 4.157 4.350 -0.046 0.000 0.191 34 E C 0.548 177.080 176.600 -0.113 0.000 0.980 34 E CA 1.136 57.492 56.400 -0.074 0.000 0.814 34 E CB 0.425 30.071 29.700 -0.090 0.000 0.775 34 E HN -0.613 7.520 8.360 -0.032 0.208 0.454 35 L N -2.875 118.273 121.223 -0.125 0.000 2.603 35 L HA 0.079 4.367 4.340 -0.086 0.000 0.173 35 L C -0.522 176.277 176.870 -0.117 0.000 1.087 35 L CA 0.380 55.156 54.840 -0.106 0.000 1.011 35 L CB 0.191 42.189 42.059 -0.101 0.000 1.695 35 L HN -0.512 7.624 8.230 -0.158 0.000 0.494 36 S N -3.346 112.297 115.700 -0.096 0.000 2.798 36 S HA 0.223 4.624 4.470 -0.116 0.000 0.312 36 S C -0.070 174.487 174.600 -0.072 0.000 1.122 36 S CA -1.297 56.847 58.200 -0.092 0.000 0.949 36 S CB 2.096 65.249 63.200 -0.080 0.000 1.235 36 S HN -0.245 8.014 8.310 -0.085 0.000 0.552 37 D N 0.463 120.824 120.400 -0.065 0.000 2.221 37 D HA -0.250 4.363 4.640 -0.045 0.000 0.204 37 D C 1.601 177.869 176.300 -0.055 0.000 0.982 37 D CA 3.524 57.491 54.000 -0.054 0.000 0.857 37 D CB -0.447 40.320 40.800 -0.055 0.000 0.934 37 D HN 0.477 8.805 8.370 -0.070 0.000 0.475 38 N N -1.061 117.604 118.700 -0.058 0.000 2.135 38 N HA -0.257 4.450 4.740 -0.055 0.000 0.186 38 N C 1.354 176.817 175.510 -0.079 0.000 1.027 38 N CA 2.784 55.799 53.050 -0.060 0.000 0.849 38 N CB 0.316 38.771 38.487 -0.052 0.000 1.002 38 N HN -0.294 8.014 8.380 -0.059 0.036 0.425 39 E N -1.273 118.870 120.200 -0.095 0.000 2.216 39 E HA -0.259 3.970 4.350 -0.201 0.000 0.192 39 E C 1.829 178.340 176.600 -0.147 0.000 0.988 39 E CA 1.775 58.077 56.400 -0.164 0.000 0.834 39 E CB -0.132 29.474 29.700 -0.157 0.000 0.772 39 E HN -0.518 7.793 8.360 -0.082 0.000 0.479 40 L N 0.525 121.715 121.223 -0.054 0.000 2.127 40 L HA -0.369 4.048 4.340 0.128 0.000 0.211 40 L C 0.944 177.874 176.870 0.100 0.000 1.089 40 L CA 3.296 58.173 54.840 0.062 0.000 0.757 40 L CB -0.059 42.035 42.059 0.059 0.000 0.899 40 L HN 0.399 8.592 8.230 -0.061 0.000 0.434 41 A N -1.639 121.186 122.820 0.008 0.000 1.940 41 A HA -0.326 4.009 4.320 0.024 0.000 0.219 41 A C 2.069 179.665 177.584 0.019 0.000 1.176 41 A CA 3.181 55.222 52.037 0.008 0.000 0.631 41 A CB -1.137 17.842 19.000 -0.035 0.000 0.814 41 A HN -0.307 7.803 8.150 -0.032 0.021 0.446 42 V N -2.105 117.774 119.914 -0.059 0.000 2.591 42 V HA -0.265 3.812 4.120 -0.072 0.000 0.249 42 V C 2.020 178.111 176.094 -0.004 0.000 1.053 42 V CA 3.660 65.890 62.300 -0.117 0.000 1.068 42 V CB -0.145 31.453 31.823 -0.376 0.000 0.689 42 V HN -0.348 7.646 8.190 -0.104 0.134 0.462 43 F N 2.259 122.144 119.950 -0.108 0.000 2.187 43 F HA -0.337 4.232 4.527 0.070 0.000 0.295 43 F C 1.215 177.060 175.800 0.073 0.000 1.091 43 F CA 2.963 60.977 58.000 0.025 0.000 1.308 43 F CB 0.385 39.418 39.000 0.056 0.000 1.030 43 F HN -0.622 7.615 8.300 0.138 0.145 0.487 44 Y N 0.228 120.555 120.300 0.045 0.000 2.145 44 Y HA -0.584 3.939 4.550 -0.044 0.000 0.286 44 Y C 1.729 177.596 175.900 -0.054 0.000 1.145 44 Y CA 4.649 62.736 58.100 -0.022 0.000 1.148 44 Y CB 0.320 38.785 38.460 0.008 0.000 0.981 44 Y HN 0.901 9.274 8.280 0.349 0.117 0.507 45 S N -0.896 114.862 115.700 0.097 0.000 2.383 45 S HA -0.429 4.075 4.470 0.056 0.000 0.229 45 S C 1.692 176.203 174.600 -0.149 0.000 1.030 45 S CA 3.203 61.388 58.200 -0.025 0.000 1.002 45 S CB -0.278 62.876 63.200 -0.078 0.000 0.829 45 S HN -0.435 7.961 8.310 0.142 0.000 0.467 46 A N 1.190 123.923 122.820 -0.144 0.000 2.016 46 A HA -0.135 4.086 4.320 -0.166 0.000 0.217 46 A C 1.475 178.943 177.584 -0.194 0.000 1.162 46 A CA 2.118 54.058 52.037 -0.162 0.000 0.662 46 A CB -0.532 18.406 19.000 -0.104 0.000 0.812 46 A HN -0.653 7.334 8.150 -0.102 0.102 0.450 47 A N -0.398 122.244 122.820 -0.296 0.000 1.855 47 A HA -0.243 3.900 4.320 -0.295 0.000 0.213 47 A C 1.764 179.282 177.584 -0.111 0.000 1.195 47 A CA 3.028 54.882 52.037 -0.306 0.000 0.610 47 A CB -0.392 18.328 19.000 -0.468 0.000 0.837 47 A HN 0.088 7.918 8.150 -0.322 0.127 0.444 48 D N -1.606 118.744 120.400 -0.084 0.000 2.123 48 D HA -0.330 4.560 4.640 0.416 0.000 0.196 48 D C 2.332 178.873 176.300 0.401 0.000 0.992 48 D CA 4.295 58.459 54.000 0.274 0.000 0.833 48 D CB -0.053 40.863 40.800 0.193 0.000 0.954 48 D HN 0.229 8.458 8.370 -0.236 0.000 0.455 49 H N -0.322 118.797 119.070 0.082 0.000 2.319 49 H HA -0.337 4.275 4.556 0.094 0.000 0.299 49 H C 2.414 177.684 175.328 -0.097 0.000 1.092 49 H CA 3.146 59.194 56.048 -0.001 0.000 1.302 49 H CB 0.335 30.023 29.762 -0.124 0.000 1.373 49 H HN -0.645 7.808 8.280 0.288 0.000 0.497 50 R N -1.803 118.696 120.500 -0.002 0.000 2.081 50 R HA -0.297 3.980 4.340 -0.105 0.000 0.235 50 R C 2.613 178.879 176.300 -0.057 0.000 1.131 50 R CA 2.258 58.317 56.100 -0.068 0.000 0.960 50 R CB -0.513 29.738 30.300 -0.081 0.000 0.856 50 R HN -0.630 7.649 8.270 0.015 0.000 0.436 51 L N -1.787 119.425 121.223 -0.019 0.000 2.141 51 L HA -0.302 4.015 4.340 -0.038 0.000 0.209 51 L C 1.257 177.987 176.870 -0.234 0.000 1.094 51 L CA 2.925 57.745 54.840 -0.034 0.000 0.763 51 L CB -0.298 41.848 42.059 0.145 0.000 0.908 51 L HN 0.169 8.415 8.230 0.027 0.000 0.437 52 A N -0.487 122.131 122.820 -0.338 0.000 1.858 52 A HA -0.366 3.310 4.320 -1.074 0.000 0.216 52 A C 1.893 179.276 177.584 -0.335 0.000 1.190 52 A CA 3.362 55.034 52.037 -0.609 0.000 0.617 52 A CB -0.583 18.110 19.000 -0.512 0.000 0.827 52 A HN 0.254 8.103 8.150 -0.139 0.217 0.443 53 E N -1.559 118.542 120.200 -0.165 0.000 2.153 53 E HA -0.241 4.229 4.350 -0.087 -0.172 0.194 53 E C 2.802 179.347 176.600 -0.091 0.000 0.988 53 E CA 1.877 58.228 56.400 -0.081 0.000 0.811 53 E CB -0.483 29.229 29.700 0.020 0.000 0.746 53 E HN -0.501 7.781 8.360 -0.130 0.000 0.466 54 L N -1.229 119.934 121.223 -0.101 0.000 2.083 54 L HA -0.210 4.099 4.340 -0.052 0.000 0.209 54 L C 1.433 178.254 176.870 -0.082 0.000 1.083 54 L CA 2.724 57.519 54.840 -0.074 0.000 0.752 54 L CB -0.190 41.834 42.059 -0.059 0.000 0.899 54 L HN -0.521 7.524 8.230 -0.117 0.115 0.433 55 T N -0.405 114.070 114.554 -0.132 0.000 2.896 55 T HA -0.207 4.106 4.350 -0.063 0.000 0.263 55 T C 0.988 175.619 174.700 -0.116 0.000 1.050 55 T CA 3.511 65.541 62.100 -0.116 0.000 1.140 55 T CB 0.117 68.885 68.868 -0.166 0.000 0.877 55 T HN -0.711 7.298 8.240 -0.190 0.117 0.457 56 M N -0.785 118.733 119.600 -0.137 0.000 2.551 56 M HA 0.142 4.554 4.480 -0.114 0.000 0.252 56 M C -0.515 175.736 176.300 -0.083 0.000 1.219 56 M CA -0.599 54.631 55.300 -0.117 0.000 0.978 56 M CB -0.330 32.190 32.600 -0.134 0.000 1.533 56 M HN -0.466 7.642 8.290 -0.163 0.084 0.474 57 N N -0.973 117.686 118.700 -0.068 0.000 2.157 57 N HA -0.416 4.300 4.740 -0.040 0.000 0.216 57 N C -0.809 174.680 175.510 -0.034 0.000 0.367 57 N CA 3.425 56.447 53.050 -0.046 0.000 4.226 57 N CB -0.740 37.721 38.487 -0.043 0.000 0.776 57 N HN -0.349 7.798 8.380 -0.074 0.190 0.227 58 K N -0.879 119.501 120.400 -0.032 0.000 3.413 58 K HA 0.252 4.579 4.320 0.012 0.000 0.170 58 K C -2.268 174.332 176.600 -0.001 0.000 1.005 58 K CA -1.088 55.197 56.287 -0.002 0.000 0.925 58 K CB 0.472 32.974 32.500 0.003 0.000 0.686 58 K HN 0.076 8.233 8.250 -0.046 0.066 0.432 59 L N 0.774 121.977 121.223 -0.034 0.000 2.319 59 L HA 0.353 4.634 4.340 -0.098 0.000 0.281 59 L C -2.605 174.227 176.870 -0.064 0.000 1.005 59 L CA -0.801 53.992 54.840 -0.077 0.000 0.828 59 L CB 0.440 42.435 42.059 -0.106 0.000 1.227 59 L HN -0.583 7.616 8.230 -0.051 0.000 0.415 60 Y N 3.082 123.284 120.300 -0.162 0.000 2.609 60 Y HA 0.199 4.567 4.550 -0.303 0.000 0.342 60 Y C -1.691 174.057 175.900 -0.253 0.000 1.058 60 Y CA -1.132 56.812 58.100 -0.259 0.000 1.055 60 Y CB 2.883 41.186 38.460 -0.261 0.000 1.292 60 Y HN 0.102 8.209 8.280 -0.289 0.000 0.476 61 D N -0.708 119.544 120.400 -0.248 0.000 2.136 61 D HA -0.193 4.396 4.640 -0.084 0.000 0.181 61 D C -0.908 175.330 176.300 -0.103 0.000 1.459 61 D CA 1.916 55.817 54.000 -0.165 0.000 1.512 61 D CB -0.136 40.523 40.800 -0.235 0.000 1.370 61 D HN 0.359 8.536 8.370 -0.322 0.000 0.544 62 K N -1.881 118.433 120.400 -0.143 0.000 2.593 62 K HA 0.160 4.451 4.320 -0.047 0.000 0.208 62 K C -0.582 175.975 176.600 -0.072 0.000 1.051 62 K CA -0.761 55.474 56.287 -0.087 0.000 1.111 62 K CB 0.645 33.083 32.500 -0.103 0.000 0.849 62 K HN -0.271 7.743 8.250 -0.203 0.114 0.479 63 I N 1.609 122.134 120.570 -0.075 0.000 2.505 63 I HA -0.062 4.035 4.170 -0.121 0.000 0.287 63 I C -1.088 175.045 176.117 0.027 0.000 1.104 63 I CA -1.752 59.499 61.300 -0.083 0.000 1.387 63 I CB -0.668 37.216 38.000 -0.193 0.000 1.404 63 I HN -0.549 7.533 8.210 -0.083 0.077 0.528 64 P HA 0.141 4.602 4.420 0.068 0.000 0.302 64 P C -0.299 177.086 177.300 0.141 0.000 1.301 64 P CA -0.789 62.351 63.100 0.066 0.000 0.745 64 P CB 0.940 32.659 31.700 0.031 0.000 1.331 65 S N -2.523 113.253 115.700 0.127 0.000 2.470 65 S HA -0.098 4.503 4.470 0.218 0.000 0.222 65 S C 1.580 176.277 174.600 0.162 0.000 1.024 65 S CA 2.569 60.864 58.200 0.158 0.000 0.931 65 S CB -0.078 63.186 63.200 0.108 0.000 0.791 65 S HN 0.113 8.477 8.310 0.091 0.000 0.513 66 S N 1.769 117.540 115.700 0.118 0.000 2.357 66 S HA -0.152 4.394 4.470 0.126 0.000 0.221 66 S C 1.826 176.515 174.600 0.149 0.000 1.031 66 S CA 2.654 60.922 58.200 0.114 0.000 0.982 66 S CB -0.254 62.984 63.200 0.063 0.000 0.853 66 S HN 0.034 8.398 8.310 0.090 0.000 0.458 67 V N 1.903 121.877 119.914 0.101 0.000 2.261 67 V HA -0.381 3.769 4.120 0.049 0.000 0.246 67 V C 1.544 177.754 176.094 0.194 0.000 1.047 67 V CA 3.862 66.203 62.300 0.069 0.000 1.015 67 V CB -0.554 31.231 31.823 -0.064 0.000 0.642 67 V HN -0.244 7.988 8.190 0.070 0.000 0.446 68 W N -2.439 118.907 121.300 0.076 0.000 2.350 68 W HA -0.398 4.305 4.660 0.071 0.000 0.289 68 W C 0.737 177.308 176.519 0.087 0.000 1.215 68 W CA 1.724 59.114 57.345 0.074 0.000 1.236 68 W CB 0.268 29.762 29.460 0.056 0.000 1.130 68 W HN -0.814 7.527 8.180 0.267 0.000 0.541 69 K N -3.810 116.818 120.400 0.379 0.000 2.148 69 K HA -0.309 4.124 4.320 0.189 0.000 0.204 69 K C 2.011 178.750 176.600 0.233 0.000 1.050 69 K CA 2.255 58.686 56.287 0.241 0.000 0.942 69 K CB -0.140 32.466 32.500 0.176 0.000 0.724 69 K HN -0.577 7.779 8.250 0.343 0.101 0.446 70 F N -1.123 118.906 119.950 0.131 0.000 2.128 70 F HA -0.227 4.342 4.527 0.071 0.000 0.295 70 F C 0.379 176.242 175.800 0.105 0.000 1.100 70 F CA 2.199 60.252 58.000 0.088 0.000 1.260 70 F CB 1.201 40.232 39.000 0.051 0.000 1.009 70 F HN -0.712 7.691 8.300 0.406 0.141 0.476 71 I N 0.025 120.807 120.570 0.354 0.000 2.312 71 I HA 0.049 4.298 4.170 0.131 0.000 0.291 71 I C -1.739 174.571 176.117 0.321 0.000 1.031 71 I CA -0.600 60.859 61.300 0.264 0.000 1.293 71 I CB -0.723 37.417 38.000 0.232 0.000 1.403 71 I HN -0.521 7.952 8.210 0.439 0.000 0.484 72 R N 0.000 120.597 120.500 0.161 0.000 2.786 72 R HA 0.000 4.456 4.340 0.194 0.000 0.208 72 R CA 0.000 56.176 56.100 0.127 0.000 0.921 72 R CB 0.000 30.329 30.300 0.048 0.000 0.687 72 R HN 0.000 8.312 8.270 0.071 0.000 0.535