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 2kz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PGSMTVTQSQ LELLIRNAFP EAEITVTSLV GDNNHYSIKV ISSQFQGKSK DATA SEQUENCE LEQHRMIYKV LDGLNIHAIQ IQTGCK 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 P HA 0.000 4.417 4.420 -0.005 0.000 0.000 1 P C 0.000 177.295 177.300 -0.008 0.000 0.000 1 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 1 P CB 0.000 31.697 31.700 -0.006 0.000 0.000 2 G N 1.593 110.388 108.800 -0.008 0.000 2.947 2 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.251 2 G HA3 -0.203 3.749 3.960 -0.012 0.000 0.251 2 G C -0.383 174.511 174.900 -0.010 0.000 1.481 2 G CA -0.343 44.751 45.100 -0.010 0.000 1.006 2 G HN 0.169 8.455 8.290 -0.007 0.000 0.561 3 S N 5.426 121.119 115.700 -0.013 0.000 2.498 3 S HA 0.136 4.600 4.470 -0.010 0.000 0.314 3 S C -0.074 174.520 174.600 -0.009 0.000 1.141 3 S CA 0.376 58.568 58.200 -0.012 0.000 1.087 3 S CB -1.134 62.056 63.200 -0.017 0.000 1.178 3 S HN 0.077 8.378 8.310 -0.015 0.000 0.533 4 M N 3.372 122.968 119.600 -0.006 0.000 2.254 4 M HA -0.050 4.428 4.480 -0.004 0.000 0.265 4 M C 0.643 176.941 176.300 -0.003 0.000 1.066 4 M CA 1.099 56.397 55.300 -0.004 0.000 1.123 4 M CB 0.426 33.025 32.600 -0.003 0.000 1.388 4 M HN -0.161 8.125 8.290 -0.006 0.000 0.425 5 T N 1.974 116.527 114.554 -0.003 0.000 2.747 5 T HA 0.025 4.375 4.350 -0.000 0.000 0.301 5 T C -0.924 173.774 174.700 -0.003 0.000 0.952 5 T CA -0.508 61.591 62.100 -0.001 0.000 0.983 5 T CB 0.366 69.234 68.868 0.000 0.000 0.930 5 T HN -0.266 7.971 8.240 -0.004 0.000 0.494 6 V N 5.048 124.961 119.914 -0.002 0.000 2.607 6 V HA 0.365 4.479 4.120 -0.010 0.000 0.289 6 V C -0.087 176.006 176.094 -0.001 0.000 1.053 6 V CA -1.420 60.877 62.300 -0.005 0.000 0.996 6 V CB 0.539 32.360 31.823 -0.004 0.000 0.995 6 V HN 0.161 8.351 8.190 -0.000 0.000 0.476 7 T N 7.027 121.577 114.554 -0.006 0.000 2.882 7 T HA 0.038 4.393 4.350 0.008 0.000 0.287 7 T C 0.208 174.912 174.700 0.008 0.000 1.014 7 T CA 0.582 62.684 62.100 0.002 0.000 1.049 7 T CB 0.674 69.540 68.868 -0.003 0.000 1.001 7 T HN 0.042 8.273 8.240 -0.014 0.000 0.525 8 Q N -0.395 119.418 119.800 0.021 0.000 2.480 8 Q HA -0.324 4.036 4.340 0.034 0.000 0.265 8 Q C 0.739 176.752 176.000 0.021 0.000 1.072 8 Q CA 1.219 57.039 55.803 0.028 0.000 1.018 8 Q CB -1.561 27.196 28.738 0.032 0.000 1.433 8 Q HN 0.528 8.814 8.270 0.026 0.000 0.513 9 S N -1.936 113.774 115.700 0.017 0.000 2.383 9 S HA -0.417 4.061 4.470 0.013 0.000 0.229 9 S C 1.657 176.268 174.600 0.018 0.000 1.030 9 S CA 3.549 61.758 58.200 0.015 0.000 1.002 9 S CB 0.010 63.217 63.200 0.011 0.000 0.829 9 S HN 0.130 8.423 8.310 0.016 0.026 0.467 10 Q N 1.893 121.704 119.800 0.019 0.000 2.119 10 Q HA -0.173 4.177 4.340 0.017 0.000 0.201 10 Q C 2.175 178.190 176.000 0.025 0.000 0.972 10 Q CA 2.895 58.710 55.803 0.020 0.000 0.847 10 Q CB -0.545 28.204 28.738 0.019 0.000 0.903 10 Q HN 0.193 8.465 8.270 0.019 0.009 0.433 11 L N -0.600 120.640 121.223 0.028 0.000 2.027 11 L HA -0.248 4.114 4.340 0.037 0.000 0.206 11 L C 2.402 179.295 176.870 0.039 0.000 1.074 11 L CA 2.670 57.531 54.840 0.034 0.000 0.745 11 L CB -1.574 40.506 42.059 0.034 0.000 0.898 11 L HN -0.807 7.329 8.230 0.027 0.110 0.433 12 E N -0.264 119.955 120.200 0.032 0.000 2.038 12 E HA -0.331 4.042 4.350 0.038 0.000 0.195 12 E C 2.753 179.376 176.600 0.037 0.000 1.000 12 E CA 3.195 59.614 56.400 0.033 0.000 0.803 12 E CB 0.003 29.716 29.700 0.023 0.000 0.750 12 E HN -0.351 8.025 8.360 0.027 0.000 0.448 13 L N -0.609 120.632 121.223 0.029 0.000 2.046 13 L HA -0.291 4.064 4.340 0.024 0.000 0.208 13 L C 2.137 179.024 176.870 0.027 0.000 1.077 13 L CA 3.047 57.901 54.840 0.024 0.000 0.747 13 L CB -0.031 42.038 42.059 0.016 0.000 0.896 13 L HN 0.154 8.290 8.230 0.025 0.109 0.432 14 L N -0.864 120.378 121.223 0.031 0.000 1.994 14 L HA -0.356 3.992 4.340 0.013 0.000 0.208 14 L C 1.828 178.728 176.870 0.050 0.000 1.071 14 L CA 3.349 58.207 54.840 0.030 0.000 0.745 14 L CB -0.228 41.852 42.059 0.035 0.000 0.892 14 L HN -0.066 8.074 8.230 0.032 0.109 0.431 15 I N -2.051 118.573 120.570 0.091 0.000 2.353 15 I HA -0.526 3.777 4.170 0.222 0.000 0.248 15 I C 1.963 178.178 176.117 0.164 0.000 1.119 15 I CA 3.778 65.181 61.300 0.172 0.000 1.417 15 I CB -0.461 37.647 38.000 0.181 0.000 1.078 15 I HN -0.584 7.673 8.210 0.078 0.000 0.421 16 R N 0.502 121.061 120.500 0.099 0.000 2.096 16 R HA -0.308 4.096 4.340 0.106 0.000 0.235 16 R C 1.784 178.116 176.300 0.054 0.000 1.127 16 R CA 2.772 58.921 56.100 0.081 0.000 0.968 16 R CB -0.517 29.814 30.300 0.052 0.000 0.861 16 R HN 0.166 8.483 8.270 0.079 0.000 0.440 17 N N -1.733 116.980 118.700 0.022 0.000 2.333 17 N HA -0.126 4.609 4.740 -0.009 0.000 0.178 17 N C 1.786 177.252 175.510 -0.074 0.000 1.018 17 N CA 2.417 55.457 53.050 -0.016 0.000 0.882 17 N CB 0.498 38.974 38.487 -0.019 0.000 0.984 17 N HN -0.143 8.241 8.380 0.027 0.012 0.434 18 A N -0.686 122.067 122.820 -0.110 0.000 1.873 18 A HA -0.110 4.013 4.320 -0.329 0.000 0.215 18 A C -0.090 177.150 177.584 -0.573 0.000 1.186 18 A CA 2.260 54.087 52.037 -0.349 0.000 0.616 18 A CB 0.722 19.506 19.000 -0.360 0.000 0.823 18 A HN -0.190 7.936 8.150 -0.040 0.000 0.442 19 F N -4.062 115.900 119.950 0.021 0.000 2.430 19 F HA 0.481 5.006 4.527 -0.003 0.000 0.362 19 F C -1.571 174.240 175.800 0.018 0.000 1.103 19 F CA -3.018 54.991 58.000 0.014 0.000 1.045 19 F CB 1.086 40.104 39.000 0.030 0.000 1.276 19 F HN -0.228 8.018 8.300 0.103 0.116 0.444 20 P HA -0.050 4.570 4.420 0.068 -0.158 0.220 20 P C 0.166 177.521 177.300 0.093 0.000 1.148 20 P CA 1.324 64.474 63.100 0.084 0.000 0.803 20 P CB 0.551 32.279 31.700 0.046 0.000 0.782 21 E N -2.864 117.406 120.200 0.117 0.000 2.419 21 E HA 0.177 4.565 4.350 0.063 0.000 0.190 21 E C -1.441 175.213 176.600 0.089 0.000 1.040 21 E CA -1.082 55.369 56.400 0.084 0.000 0.900 21 E CB -0.296 29.443 29.700 0.065 0.000 1.054 21 E HN 0.245 8.662 8.360 0.157 0.038 0.462 22 A N -0.640 122.259 122.820 0.130 0.000 2.292 22 A HA 0.267 4.763 4.320 0.085 -0.125 0.319 22 A C -1.290 176.346 177.584 0.087 0.000 1.206 22 A CA -1.361 50.747 52.037 0.118 0.000 0.835 22 A CB 1.393 20.506 19.000 0.189 0.000 1.164 22 A HN -0.477 7.581 8.150 0.163 0.190 0.505 23 E N 4.221 124.455 120.200 0.057 0.000 2.081 23 E HA 0.224 4.599 4.350 0.042 0.000 0.281 23 E C -1.330 175.289 176.600 0.031 0.000 0.986 23 E CA -1.941 54.483 56.400 0.039 0.000 0.796 23 E CB 1.206 30.921 29.700 0.024 0.000 1.085 23 E HN 0.731 9.002 8.360 0.051 0.120 0.398 24 I N 8.989 129.580 120.570 0.035 0.000 2.322 24 I HA 0.082 4.377 4.170 0.023 -0.112 0.292 24 I C 0.027 176.152 176.117 0.013 0.000 1.060 24 I CA -0.241 61.076 61.300 0.027 0.000 1.309 24 I CB -0.245 37.778 38.000 0.038 0.000 1.415 24 I HN 0.564 8.798 8.210 0.040 0.000 0.492 25 T N 10.922 125.478 114.554 0.003 0.000 2.770 25 T HA 0.294 4.644 4.350 -0.000 0.000 0.283 25 T C -1.245 173.455 174.700 -0.000 0.000 0.988 25 T CA -1.159 60.940 62.100 -0.002 0.000 0.957 25 T CB 1.514 70.378 68.868 -0.007 0.000 0.930 25 T HN 0.842 9.081 8.240 -0.003 0.000 0.443 26 V N 5.047 124.961 119.914 -0.001 0.000 2.455 26 V HA 0.210 4.340 4.120 0.017 0.000 0.273 26 V C -0.560 175.539 176.094 0.008 0.000 1.045 26 V CA -1.346 60.957 62.300 0.005 0.000 0.976 26 V CB -0.720 31.096 31.823 -0.011 0.000 0.993 26 V HN 0.608 8.794 8.190 -0.005 0.000 0.475 27 T N 10.469 125.044 114.554 0.035 0.000 2.747 27 T HA 0.156 4.522 4.350 0.028 0.000 0.301 27 T C -0.927 173.838 174.700 0.108 0.000 0.952 27 T CA 0.047 62.176 62.100 0.050 0.000 0.983 27 T CB -0.270 68.625 68.868 0.045 0.000 0.930 27 T HN 0.776 8.941 8.240 0.045 0.102 0.494 28 S N 7.000 122.741 115.700 0.069 0.000 2.438 28 S HA 0.223 4.893 4.470 0.333 0.000 0.316 28 S C -0.867 173.829 174.600 0.161 0.000 1.084 28 S CA -0.959 57.302 58.200 0.102 0.000 1.107 28 S CB 0.933 64.030 63.200 -0.172 0.000 0.981 28 S HN 0.068 8.393 8.310 0.025 0.000 0.466 29 L N 4.807 126.215 121.223 0.308 0.000 2.416 29 L HA 0.009 4.416 4.340 0.112 0.000 0.272 29 L C 0.378 177.355 176.870 0.179 0.000 1.161 29 L CA 0.236 55.185 54.840 0.182 0.000 0.845 29 L CB 0.718 42.850 42.059 0.122 0.000 1.119 29 L HN 0.373 8.923 8.230 0.535 0.000 0.464 30 V N 4.797 124.766 119.914 0.092 0.000 2.302 30 V HA -0.094 4.064 4.120 0.063 0.000 0.244 30 V C 0.201 176.336 176.094 0.068 0.000 1.160 30 V CA 0.453 62.793 62.300 0.066 0.000 1.127 30 V CB -1.027 30.816 31.823 0.033 0.000 1.253 30 V HN 0.223 8.454 8.190 0.069 0.000 0.496 31 G N 7.424 116.285 108.800 0.102 0.000 2.177 31 G HA2 -0.161 3.833 3.960 0.058 0.000 0.202 31 G HA3 -0.161 3.828 3.960 0.049 0.000 0.202 31 G C -2.142 172.823 174.900 0.109 0.000 1.581 31 G CA -0.623 44.523 45.100 0.077 0.000 0.983 31 G HN -0.355 8.004 8.290 0.149 0.021 0.689 32 D N 6.489 126.950 120.400 0.101 0.000 2.541 32 D HA 0.061 4.841 4.640 0.235 0.000 0.231 32 D C -0.426 175.875 176.300 0.000 0.000 1.163 32 D CA 0.515 54.583 54.000 0.113 0.000 1.077 32 D CB -0.483 40.377 40.800 0.101 0.000 1.110 32 D HN 0.310 8.724 8.370 0.074 0.000 0.499 33 N N 0.773 119.430 118.700 -0.073 0.000 2.182 33 N HA 0.080 4.746 4.740 -0.123 0.000 0.262 33 N C -0.311 175.048 175.510 -0.252 0.000 1.063 33 N CA 0.525 53.497 53.050 -0.130 0.000 0.787 33 N CB 2.519 40.959 38.487 -0.078 0.000 1.699 33 N HN 0.219 8.510 8.380 -0.072 0.047 0.616 34 N N 1.701 120.238 118.700 -0.271 0.000 2.493 34 N HA 0.131 4.687 4.740 -0.306 0.000 0.275 34 N C -1.459 173.671 175.510 -0.635 0.000 1.186 34 N CA -0.103 52.744 53.050 -0.338 0.000 0.978 34 N CB 1.233 39.613 38.487 -0.179 0.000 1.184 34 N HN -0.721 7.546 8.380 -0.188 0.000 0.487 35 H N -0.856 117.974 119.070 -0.401 0.000 2.615 35 H HA 0.021 4.184 4.556 -0.654 0.000 0.363 35 H C -0.598 174.437 175.328 -0.489 0.000 1.148 35 H CA 0.292 56.054 56.048 -0.476 0.000 1.401 35 H CB 1.055 30.695 29.762 -0.205 0.000 1.461 35 H HN 0.103 8.245 8.280 -0.230 0.000 0.588 36 Y N 0.286 120.670 120.300 0.140 0.000 2.330 36 Y HA 0.059 4.684 4.550 0.049 -0.046 0.336 36 Y C -0.484 175.444 175.900 0.046 0.000 1.036 36 Y CA -0.507 57.632 58.100 0.065 0.000 1.125 36 Y CB 0.825 39.311 38.460 0.044 0.000 1.194 36 Y HN 0.125 8.371 8.280 -0.057 0.000 0.469 37 S N 2.064 117.862 115.700 0.163 0.000 2.693 37 S HA 0.391 4.993 4.470 0.054 -0.099 0.276 37 S C -1.326 173.310 174.600 0.060 0.000 1.192 37 S CA -0.635 57.610 58.200 0.075 0.000 0.994 37 S CB 1.775 64.999 63.200 0.040 0.000 1.012 37 S HN 0.798 9.220 8.310 0.185 0.000 0.550 38 I N 1.273 121.855 120.570 0.020 0.000 2.406 38 I HA 0.335 4.516 4.170 0.018 0.000 0.290 38 I C -2.685 173.416 176.117 -0.027 0.000 0.999 38 I CA -1.568 59.736 61.300 0.006 0.000 1.124 38 I CB 3.127 41.131 38.000 0.008 0.000 1.289 38 I HN 0.757 8.969 8.210 0.004 0.000 0.441 39 K N 9.573 129.957 120.400 -0.027 0.000 2.293 39 K HA 0.764 5.297 4.320 -0.078 -0.260 0.267 39 K C -1.426 175.136 176.600 -0.063 0.000 1.010 39 K CA -1.880 54.375 56.287 -0.054 0.000 0.875 39 K CB 2.406 34.884 32.500 -0.036 0.000 1.106 39 K HN 1.036 9.175 8.250 -0.011 0.104 0.450 40 V N 8.402 128.245 119.914 -0.120 0.000 2.304 40 V HA 0.127 4.336 4.120 -0.046 -0.117 0.269 40 V C -1.573 174.453 176.094 -0.112 0.000 1.036 40 V CA -0.203 62.027 62.300 -0.117 0.000 0.840 40 V CB 0.247 31.946 31.823 -0.208 0.000 1.036 40 V HN 0.913 9.003 8.190 -0.167 0.000 0.466 41 I N 9.131 129.679 120.570 -0.037 0.000 2.282 41 I HA 0.265 4.416 4.170 -0.032 0.000 0.290 41 I C -1.436 174.699 176.117 0.030 0.000 1.090 41 I CA -2.038 59.255 61.300 -0.013 0.000 1.231 41 I CB -1.970 36.025 38.000 -0.008 0.000 1.434 41 I HN 0.607 8.807 8.210 -0.017 0.000 0.487 42 S N 6.517 122.260 115.700 0.072 0.000 2.575 42 S HA 0.491 5.124 4.470 0.053 -0.131 0.278 42 S C 1.319 175.963 174.600 0.073 0.000 1.139 42 S CA -1.772 56.480 58.200 0.087 0.000 0.954 42 S CB 1.815 65.078 63.200 0.105 0.000 1.054 42 S HN -0.134 8.222 8.310 0.076 0.000 0.483 43 S N 8.028 123.740 115.700 0.021 0.000 2.469 43 S HA -0.243 4.235 4.470 0.014 0.000 0.238 43 S C 1.973 176.546 174.600 -0.045 0.000 0.998 43 S CA 3.159 61.359 58.200 0.000 0.000 0.957 43 S CB -0.243 62.956 63.200 -0.002 0.000 0.764 43 S HN 0.990 9.312 8.310 0.019 0.000 0.514 44 Q N 1.760 121.486 119.800 -0.124 0.000 2.291 44 Q HA -0.142 4.083 4.340 -0.192 0.000 0.206 44 Q C 1.155 176.916 176.000 -0.399 0.000 0.976 44 Q CA 2.365 57.991 55.803 -0.295 0.000 0.875 44 Q CB -0.421 28.016 28.738 -0.502 0.000 0.927 44 Q HN -0.477 7.687 8.270 -0.103 0.044 0.450 45 F N -4.188 115.666 119.950 -0.159 0.000 2.695 45 F HA 0.208 4.654 4.527 -0.134 0.000 0.303 45 F C -0.945 174.796 175.800 -0.098 0.000 1.091 45 F CA -0.122 57.794 58.000 -0.140 0.000 1.300 45 F CB 1.094 39.996 39.000 -0.164 0.000 1.071 45 F HN -0.379 7.777 8.300 0.031 0.162 0.578 46 Q N 0.313 120.151 119.800 0.064 0.000 2.288 46 Q HA -0.000 4.362 4.340 0.037 0.000 0.254 46 Q C 0.639 176.643 176.000 0.006 0.000 0.932 46 Q CA 0.953 56.774 55.803 0.030 0.000 0.902 46 Q CB 0.732 29.480 28.738 0.017 0.000 1.203 46 Q HN -0.663 7.415 8.270 0.026 0.208 0.415 47 G N 4.644 113.446 108.800 0.003 0.000 2.284 47 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.230 47 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.230 47 G C -0.289 174.608 174.900 -0.005 0.000 1.021 47 G CA -0.177 44.920 45.100 -0.004 0.000 0.619 47 G HN 0.326 8.618 8.290 0.004 0.000 0.510 48 K N 2.832 123.233 120.400 0.002 0.000 2.350 48 K HA 0.124 4.632 4.320 -0.003 -0.190 0.279 48 K C -0.127 176.465 176.600 -0.014 0.000 1.027 48 K CA -0.906 55.382 56.287 0.002 0.000 0.969 48 K CB 0.025 32.541 32.500 0.027 0.000 0.954 48 K HN -0.626 7.524 8.250 0.010 0.106 0.474 49 S N 2.681 118.367 115.700 -0.023 0.000 2.608 49 S HA -0.016 4.428 4.470 -0.043 0.000 0.261 49 S C 1.420 175.958 174.600 -0.102 0.000 1.314 49 S CA -0.100 58.073 58.200 -0.045 0.000 0.992 49 S CB 0.975 64.159 63.200 -0.026 0.000 0.935 49 S HN 0.546 9.283 8.310 -0.014 -0.435 0.564 50 K N 2.371 122.678 120.400 -0.155 0.000 2.103 50 K HA -0.338 3.738 4.320 -0.407 0.000 0.207 50 K C 1.595 177.887 176.600 -0.514 0.000 1.048 50 K CA 2.943 59.004 56.287 -0.376 0.000 0.930 50 K CB -0.696 31.618 32.500 -0.310 0.000 0.716 50 K HN 0.507 8.695 8.250 -0.103 0.000 0.444 51 L N -1.643 119.483 121.223 -0.161 0.000 2.017 51 L HA -0.119 4.316 4.340 0.157 0.000 0.208 51 L C 2.317 179.201 176.870 0.023 0.000 1.073 51 L CA 2.287 57.136 54.840 0.015 0.000 0.745 51 L CB -1.529 40.571 42.059 0.067 0.000 0.894 51 L HN 0.063 8.219 8.230 -0.092 0.019 0.432 52 E N -1.106 119.090 120.200 -0.007 0.000 2.051 52 E HA -0.411 3.973 4.350 0.057 0.000 0.192 52 E C 2.727 179.354 176.600 0.046 0.000 0.991 52 E CA 3.430 59.848 56.400 0.030 0.000 0.799 52 E CB -0.555 29.156 29.700 0.018 0.000 0.748 52 E HN -0.433 7.911 8.360 -0.028 0.000 0.449 53 Q N -1.323 118.462 119.800 -0.024 0.000 2.084 53 Q HA -0.350 4.103 4.340 0.188 0.000 0.202 53 Q C 2.714 178.702 176.000 -0.019 0.000 0.978 53 Q CA 3.307 59.108 55.803 -0.004 0.000 0.844 53 Q CB -0.015 28.634 28.738 -0.148 0.000 0.898 53 Q HN 0.105 8.321 8.270 -0.090 0.000 0.426 54 H N -0.017 119.037 119.070 -0.025 0.000 2.319 54 H HA -0.362 4.058 4.556 -0.227 0.000 0.299 54 H C 2.531 177.826 175.328 -0.055 0.000 1.092 54 H CA 3.587 59.570 56.048 -0.109 0.000 1.302 54 H CB 0.065 29.805 29.762 -0.036 0.000 1.373 54 H HN 0.413 8.406 8.280 -0.292 0.111 0.497 55 R N -0.994 119.659 120.500 0.256 0.000 2.081 55 R HA -0.369 4.297 4.340 0.543 0.000 0.235 55 R C 2.583 179.018 176.300 0.225 0.000 1.131 55 R CA 3.440 59.724 56.100 0.308 0.000 0.960 55 R CB -0.129 30.293 30.300 0.204 0.000 0.856 55 R HN 0.002 8.404 8.270 0.220 0.000 0.436 56 M N -0.927 118.778 119.600 0.175 0.000 2.229 56 M HA -0.237 4.346 4.480 0.172 0.000 0.264 56 M C 2.472 178.887 176.300 0.191 0.000 1.063 56 M CA 2.130 57.551 55.300 0.203 0.000 1.114 56 M CB -0.809 31.969 32.600 0.296 0.000 1.387 56 M HN 0.013 8.317 8.290 0.159 0.082 0.420 57 I N 0.029 120.645 120.570 0.077 0.000 2.226 57 I HA -0.582 3.597 4.170 0.015 0.000 0.245 57 I C 1.819 177.909 176.117 -0.045 0.000 1.100 57 I CA 4.393 65.664 61.300 -0.048 0.000 1.374 57 I CB -0.596 37.274 38.000 -0.216 0.000 1.057 57 I HN 0.399 8.560 8.210 0.056 0.083 0.413 58 Y N -1.036 119.291 120.300 0.045 0.000 2.274 58 Y HA -0.394 4.150 4.550 -0.011 0.000 0.290 58 Y C 2.195 178.118 175.900 0.038 0.000 1.145 58 Y CA 2.419 60.529 58.100 0.017 0.000 1.203 58 Y CB -1.017 37.445 38.460 0.004 0.000 0.984 58 Y HN -0.075 8.084 8.280 -0.077 0.075 0.533 59 K N -1.752 118.773 120.400 0.209 0.000 1.984 59 K HA -0.332 4.069 4.320 0.135 0.000 0.209 59 K C 2.885 179.565 176.600 0.134 0.000 1.046 59 K CA 2.430 58.809 56.287 0.153 0.000 0.934 59 K CB -0.336 32.251 32.500 0.144 0.000 0.717 59 K HN -0.214 8.039 8.250 0.211 0.124 0.438 60 V N -0.167 119.836 119.914 0.149 0.000 2.427 60 V HA -0.240 3.961 4.120 0.136 0.000 0.248 60 V C 0.995 177.148 176.094 0.099 0.000 1.051 60 V CA 2.982 65.368 62.300 0.144 0.000 1.048 60 V CB 0.528 32.477 31.823 0.208 0.000 0.666 60 V HN -0.155 8.135 8.190 0.165 0.000 0.456 61 L N -2.155 119.118 121.223 0.083 0.000 2.978 61 L HA 0.294 4.666 4.340 0.053 0.000 0.239 61 L C -0.035 176.885 176.870 0.083 0.000 1.293 61 L CA -1.804 53.071 54.840 0.059 0.000 1.085 61 L CB -2.262 39.808 42.059 0.017 0.000 1.432 61 L HN 0.093 8.266 8.230 0.084 0.107 0.512 62 D N 1.036 121.492 120.400 0.093 0.000 2.351 62 D HA -0.157 4.642 4.640 0.128 -0.082 0.216 62 D C 1.574 177.912 176.300 0.064 0.000 0.968 62 D CA 2.447 56.502 54.000 0.093 0.000 0.899 62 D CB 0.107 40.953 40.800 0.077 0.000 0.907 62 D HN -0.678 7.654 8.370 0.089 0.091 0.514 63 G N -2.081 106.751 108.800 0.052 0.000 2.534 63 G HA2 -0.101 3.879 3.960 0.033 0.000 0.217 63 G HA3 -0.101 3.879 3.960 0.032 0.000 0.217 63 G C -0.356 174.567 174.900 0.038 0.000 1.128 63 G CA 0.220 45.342 45.100 0.038 0.000 0.784 63 G HN 0.365 8.619 8.290 0.054 0.069 0.542 64 L N -1.213 120.040 121.223 0.049 0.000 2.409 64 L HA 0.165 4.532 4.340 0.044 0.000 0.262 64 L C -1.402 175.514 176.870 0.077 0.000 0.992 64 L CA -1.240 53.630 54.840 0.049 0.000 0.817 64 L CB 3.205 45.283 42.059 0.031 0.000 1.350 64 L HN -0.546 7.563 8.230 0.060 0.156 0.411 65 N N 2.722 121.472 118.700 0.083 0.000 2.466 65 N HA -0.009 4.787 4.740 0.093 0.000 0.263 65 N C -0.838 174.710 175.510 0.064 0.000 1.178 65 N CA -0.081 53.029 53.050 0.100 0.000 0.983 65 N CB -0.081 38.509 38.487 0.172 0.000 1.331 65 N HN 0.255 8.681 8.380 0.076 0.000 0.500 66 I N 4.344 124.952 120.570 0.063 0.000 2.460 66 I HA -0.224 3.919 4.170 -0.045 0.000 0.297 66 I C -0.319 175.650 176.117 -0.246 0.000 1.139 66 I CA -0.154 61.094 61.300 -0.088 0.000 1.340 66 I CB -2.345 35.512 38.000 -0.238 0.000 1.444 66 I HN 0.068 8.425 8.210 0.245 0.000 0.557 67 H N 7.329 126.433 119.070 0.056 0.000 2.567 67 H HA 0.335 4.907 4.556 0.027 0.000 0.267 67 H C -0.886 174.432 175.328 -0.017 0.000 1.148 67 H CA -0.680 55.385 56.048 0.027 0.000 1.031 67 H CB 1.254 31.040 29.762 0.039 0.000 1.691 67 H HN 0.076 8.407 8.280 0.085 0.000 0.588 68 A N 0.692 123.531 122.820 0.031 0.000 2.435 68 A HA 0.307 4.636 4.320 0.015 0.000 0.304 68 A C -0.872 176.689 177.584 -0.038 0.000 1.064 68 A CA -0.663 51.376 52.037 0.003 0.000 0.727 68 A CB 2.128 21.131 19.000 0.005 0.000 1.284 68 A HN -0.204 7.866 8.150 -0.014 0.071 0.415 69 I N 1.114 121.666 120.570 -0.030 0.000 2.389 69 I HA -0.107 4.030 4.170 -0.054 0.000 0.295 69 I C -0.704 175.392 176.117 -0.036 0.000 1.117 69 I CA 0.140 61.418 61.300 -0.037 0.000 1.317 69 I CB -2.122 35.866 38.000 -0.021 0.000 1.431 69 I HN 0.210 8.410 8.210 -0.016 0.000 0.521 70 Q N 7.673 127.442 119.800 -0.051 0.000 2.527 70 Q HA 0.199 4.522 4.340 -0.030 0.000 0.252 70 Q C -1.453 174.521 176.000 -0.044 0.000 0.827 70 Q CA 0.439 56.215 55.803 -0.046 0.000 0.979 70 Q CB 2.805 31.506 28.738 -0.062 0.000 1.248 70 Q HN -0.072 8.157 8.270 -0.068 0.000 0.578 71 I N 0.121 120.650 120.570 -0.069 0.000 2.362 71 I HA 0.589 4.892 4.170 -0.065 -0.173 0.289 71 I C -1.759 174.295 176.117 -0.105 0.000 0.994 71 I CA -2.016 59.233 61.300 -0.084 0.000 1.158 71 I CB 1.040 38.980 38.000 -0.100 0.000 1.315 71 I HN -0.053 8.107 8.210 -0.083 0.000 0.451 72 Q N 9.888 129.626 119.800 -0.103 0.000 2.322 72 Q HA 0.359 4.635 4.340 -0.107 0.000 0.265 72 Q C -0.822 175.070 176.000 -0.180 0.000 0.985 72 Q CA -1.373 54.362 55.803 -0.113 0.000 0.849 72 Q CB 3.580 32.277 28.738 -0.068 0.000 1.274 72 Q HN 0.866 8.978 8.270 -0.085 0.107 0.449 73 T N 4.272 118.681 114.554 -0.242 0.000 2.944 73 T HA 0.339 4.567 4.350 -0.418 -0.128 0.284 73 T C 0.385 174.945 174.700 -0.233 0.000 1.010 73 T CA -1.290 60.586 62.100 -0.373 0.000 1.025 73 T CB 1.688 70.190 68.868 -0.610 0.000 1.079 73 T HN 0.456 8.577 8.240 -0.199 0.000 0.516 74 G N 1.185 109.860 108.800 -0.208 0.000 2.661 74 G HA2 -0.137 3.771 3.960 -0.086 0.000 0.292 74 G HA3 -0.137 3.781 3.960 -0.069 0.000 0.292 74 G C -0.961 173.889 174.900 -0.083 0.000 0.781 74 G CA -0.001 45.037 45.100 -0.103 0.000 1.860 74 G HN 0.054 8.180 8.290 -0.273 0.000 0.512 75 C N 3.663 122.912 119.300 -0.085 0.000 2.464 75 C HA -0.083 4.454 4.460 -0.080 -0.124 0.370 75 C C -0.492 174.472 174.990 -0.044 0.000 1.267 75 C CA -0.596 58.378 59.018 -0.073 0.000 1.781 75 C CB 0.063 27.757 27.740 -0.076 0.000 2.431 75 C HN -0.240 7.917 8.230 -0.087 0.020 0.556 76 K N 0.000 120.379 120.400 -0.034 0.000 2.780 76 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 76 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 76 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 76 K HN 0.000 8.228 8.250 -0.037 0.000 0.543