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 1ud7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVFLKTLTG KTVTIEVEPS DTVENFKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTIHLV LRLRGG 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 4.445 4.480 -0.059 0.000 0.000 1 M C 0.000 176.238 176.300 -0.103 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.541 32.600 -0.098 0.000 0.000 2 Q N 1.027 120.771 119.800 -0.094 0.000 2.241 2 Q HA 0.836 5.285 4.340 -0.082 -0.158 0.254 2 Q C -0.418 175.434 176.000 -0.246 0.000 0.917 2 Q CA -1.330 54.418 55.803 -0.092 0.000 0.919 2 Q CB 1.289 30.036 28.738 0.016 0.000 1.237 2 Q HN 0.205 8.430 8.270 -0.073 0.000 0.434 3 V N -3.608 116.159 119.914 -0.245 0.000 3.019 3 V HA 0.573 4.267 4.120 -0.801 -0.054 0.317 3 V C -1.851 174.122 176.094 -0.202 0.000 1.094 3 V CA -2.539 59.506 62.300 -0.425 0.000 1.000 3 V CB 3.061 34.738 31.823 -0.243 0.000 1.060 3 V HN 0.759 8.871 8.190 -0.130 0.000 0.443 4 F N -0.886 119.091 119.950 0.045 0.000 2.426 4 F HA 0.935 5.766 4.527 0.030 -0.287 0.348 4 F C -0.709 175.109 175.800 0.031 0.000 1.124 4 F CA -3.030 54.988 58.000 0.029 0.000 1.008 4 F CB 1.260 40.261 39.000 0.002 0.000 1.139 4 F HN 0.161 8.148 8.300 -0.522 0.000 0.452 5 L N 3.355 124.699 121.223 0.202 0.000 2.307 5 L HA 0.632 5.182 4.340 0.070 -0.168 0.284 5 L C -1.182 175.693 176.870 0.007 0.000 1.023 5 L CA -1.022 53.873 54.840 0.092 0.000 0.810 5 L CB 3.368 45.486 42.059 0.099 0.000 1.231 5 L HN 0.385 8.747 8.230 0.219 0.000 0.423 6 K N 5.305 125.641 120.400 -0.106 0.000 2.182 6 K HA 0.948 5.467 4.320 -0.054 -0.231 0.262 6 K C -0.277 176.312 176.600 -0.017 0.000 0.957 6 K CA -1.520 54.694 56.287 -0.121 0.000 0.842 6 K CB 3.320 35.587 32.500 -0.390 0.000 1.099 6 K HN 0.502 8.653 8.250 -0.164 0.000 0.438 7 T N 1.795 116.364 114.554 0.024 0.000 2.893 7 T HA 0.263 4.633 4.350 0.032 0.000 0.279 7 T C 0.948 175.688 174.700 0.067 0.000 0.991 7 T CA -2.256 59.866 62.100 0.038 0.000 0.950 7 T CB 1.423 70.302 68.868 0.018 0.000 1.223 7 T HN -0.173 8.077 8.240 0.018 0.000 0.585 8 L N -2.196 119.053 121.223 0.043 0.000 2.551 8 L HA 0.051 4.420 4.340 0.049 0.000 0.228 8 L C 1.091 177.979 176.870 0.029 0.000 1.153 8 L CA 1.812 56.674 54.840 0.036 0.000 0.851 8 L CB -0.556 41.513 42.059 0.018 0.000 0.959 8 L HN 0.280 8.527 8.230 0.028 0.000 0.451 9 T N -5.140 109.430 114.554 0.027 0.000 3.037 9 T HA 0.020 4.379 4.350 0.016 0.000 0.252 9 T C 0.944 175.659 174.700 0.024 0.000 1.073 9 T CA -0.284 61.828 62.100 0.020 0.000 1.091 9 T CB 1.021 69.897 68.868 0.012 0.000 0.935 9 T HN -0.269 7.916 8.240 0.028 0.071 0.488 10 G N 2.197 111.019 108.800 0.036 0.000 2.173 10 G HA2 -0.352 3.646 3.960 0.063 0.000 0.174 10 G HA3 -0.352 3.627 3.960 0.033 0.000 0.174 10 G C -1.463 173.448 174.900 0.018 0.000 1.025 10 G CA -0.379 44.744 45.100 0.038 0.000 0.706 10 G HN -0.539 7.663 8.290 0.042 0.114 0.499 11 K N 0.896 121.304 120.400 0.013 0.000 2.183 11 K HA 0.221 4.539 4.320 -0.004 0.000 0.274 11 K C -1.280 175.319 176.600 -0.003 0.000 1.009 11 K CA -0.869 55.419 56.287 0.002 0.000 0.888 11 K CB 1.504 34.007 32.500 0.004 0.000 1.078 11 K HN -0.738 7.523 8.250 0.019 0.000 0.459 12 T N 7.243 121.787 114.554 -0.015 0.000 2.749 12 T HA 0.405 4.922 4.350 0.002 -0.166 0.287 12 T C -0.619 174.082 174.700 0.002 0.000 0.970 12 T CA -0.203 61.886 62.100 -0.018 0.000 0.980 12 T CB 0.711 69.533 68.868 -0.078 0.000 0.924 12 T HN 0.170 8.397 8.240 -0.023 0.000 0.456 13 V N 3.641 123.588 119.914 0.054 0.000 2.715 13 V HA 0.518 4.666 4.120 0.046 0.000 0.310 13 V C -1.335 174.852 176.094 0.155 0.000 1.054 13 V CA -3.153 59.193 62.300 0.076 0.000 0.928 13 V CB 2.834 34.699 31.823 0.070 0.000 1.007 13 V HN 0.256 8.491 8.190 0.074 0.000 0.437 14 T N 2.035 116.673 114.554 0.141 0.000 2.853 14 T HA 0.545 5.284 4.350 0.340 -0.185 0.317 14 T C -0.297 174.484 174.700 0.136 0.000 1.059 14 T CA -1.201 61.022 62.100 0.204 0.000 0.954 14 T CB -0.099 68.872 68.868 0.172 0.000 0.994 14 T HN 0.048 8.343 8.240 0.092 0.000 0.479 15 I N 5.319 125.966 120.570 0.129 0.000 2.648 15 I HA 0.289 4.505 4.170 0.075 0.000 0.304 15 I C -1.303 174.824 176.117 0.016 0.000 1.009 15 I CA -1.236 60.114 61.300 0.083 0.000 1.114 15 I CB 2.694 40.775 38.000 0.136 0.000 1.293 15 I HN 0.410 8.715 8.210 0.157 0.000 0.449 16 E N 4.963 125.160 120.200 -0.004 0.000 2.146 16 E HA 0.359 4.795 4.350 -0.056 -0.120 0.282 16 E C -0.842 175.701 176.600 -0.095 0.000 0.989 16 E CA -0.431 55.943 56.400 -0.045 0.000 0.799 16 E CB 0.949 30.636 29.700 -0.022 0.000 1.088 16 E HN 0.330 8.700 8.360 0.016 0.000 0.397 17 V N 0.514 120.336 119.914 -0.154 0.000 3.181 17 V HA 0.573 4.696 4.120 -0.171 -0.106 0.308 17 V C -1.801 174.191 176.094 -0.170 0.000 1.214 17 V CA -3.403 58.769 62.300 -0.212 0.000 1.053 17 V CB 3.907 35.479 31.823 -0.418 0.000 1.069 17 V HN 0.474 8.577 8.190 -0.146 0.000 0.441 18 E N 0.196 120.302 120.200 -0.157 0.000 2.312 18 E HA 0.525 4.807 4.350 -0.112 0.000 0.267 18 E C -1.468 175.060 176.600 -0.119 0.000 0.894 18 E CA -2.900 53.430 56.400 -0.117 0.000 0.773 18 E CB 1.380 31.033 29.700 -0.079 0.000 1.241 18 E HN -0.189 8.471 8.360 -0.168 -0.401 0.432 19 P HA -0.214 4.145 4.420 -0.102 0.000 0.218 19 P C 0.180 177.440 177.300 -0.067 0.000 1.146 19 P CA 2.360 65.409 63.100 -0.086 0.000 0.813 19 P CB 0.233 31.892 31.700 -0.069 0.000 0.778 20 S N -7.958 107.707 115.700 -0.059 0.000 2.650 20 S HA -0.166 4.281 4.470 -0.038 0.000 0.219 20 S C -0.670 173.906 174.600 -0.040 0.000 0.960 20 S CA -0.300 57.874 58.200 -0.043 0.000 0.925 20 S CB -0.314 62.864 63.200 -0.036 0.000 0.775 20 S HN -0.312 7.924 8.310 -0.062 0.036 0.525 21 D N 3.759 124.124 120.400 -0.058 0.000 2.302 21 D HA 0.137 4.757 4.640 -0.034 0.000 0.248 21 D C -0.649 175.638 176.300 -0.021 0.000 1.094 21 D CA 0.560 54.528 54.000 -0.052 0.000 0.897 21 D CB 1.643 42.381 40.800 -0.103 0.000 1.200 21 D HN -0.129 7.980 8.370 -0.078 0.214 0.429 22 T N -2.864 111.697 114.554 0.011 0.000 2.875 22 T HA 0.227 4.697 4.350 0.047 -0.092 0.284 22 T C 1.566 176.320 174.700 0.089 0.000 0.995 22 T CA -1.455 60.672 62.100 0.045 0.000 1.060 22 T CB 2.374 71.266 68.868 0.040 0.000 0.967 22 T HN -0.268 7.978 8.240 0.009 0.000 0.476 23 V N 4.563 124.549 119.914 0.121 0.000 2.313 23 V HA -0.649 3.619 4.120 0.247 0.000 0.253 23 V C 1.413 177.595 176.094 0.148 0.000 1.070 23 V CA 5.675 68.074 62.300 0.166 0.000 1.057 23 V CB -0.266 31.635 31.823 0.130 0.000 0.653 23 V HN 0.713 8.973 8.190 0.117 0.000 0.450 24 E N -1.678 118.579 120.200 0.095 0.000 2.033 24 E HA -0.472 3.911 4.350 0.056 0.000 0.199 24 E C 2.106 178.759 176.600 0.088 0.000 1.011 24 E CA 3.351 59.794 56.400 0.071 0.000 0.815 24 E CB -0.414 29.316 29.700 0.050 0.000 0.755 24 E HN 0.076 8.479 8.360 0.084 0.007 0.451 25 N N -0.976 117.779 118.700 0.091 0.000 2.094 25 N HA -0.308 4.474 4.740 0.071 0.000 0.191 25 N C 2.186 177.799 175.510 0.171 0.000 1.023 25 N CA 3.057 56.163 53.050 0.093 0.000 0.857 25 N CB -0.131 38.391 38.487 0.058 0.000 1.013 25 N HN -0.888 7.539 8.380 0.078 0.000 0.426 26 F N 1.508 121.454 119.950 -0.007 0.000 2.065 26 F HA -0.378 4.142 4.527 -0.011 0.000 0.298 26 F C 1.466 177.263 175.800 -0.005 0.000 1.112 26 F CA 1.575 59.569 58.000 -0.010 0.000 1.212 26 F CB -0.395 38.593 39.000 -0.020 0.000 0.975 26 F HN -0.177 8.195 8.300 0.266 0.087 0.476 27 K N -2.431 118.014 120.400 0.074 0.000 2.152 27 K HA -0.340 3.866 4.320 -0.189 0.000 0.206 27 K C 2.284 178.884 176.600 0.001 0.000 1.048 27 K CA 3.262 59.514 56.287 -0.058 0.000 0.933 27 K CB -0.414 32.061 32.500 -0.043 0.000 0.721 27 K HN -0.109 8.219 8.250 0.129 0.000 0.447 28 A N -0.030 122.822 122.820 0.054 0.000 1.898 28 A HA -0.197 4.140 4.320 0.027 0.000 0.216 28 A C 1.957 179.575 177.584 0.057 0.000 1.181 28 A CA 2.951 55.017 52.037 0.047 0.000 0.620 28 A CB -0.640 18.391 19.000 0.052 0.000 0.819 28 A HN -0.250 7.811 8.150 0.084 0.140 0.442 29 K N -1.317 119.145 120.400 0.103 0.000 2.057 29 K HA -0.330 4.038 4.320 0.080 0.000 0.207 29 K C 2.580 179.227 176.600 0.078 0.000 1.049 29 K CA 3.120 59.474 56.287 0.111 0.000 0.931 29 K CB -0.029 32.585 32.500 0.191 0.000 0.714 29 K HN -0.569 7.681 8.250 0.148 0.089 0.440 30 I N -1.109 119.489 120.570 0.047 0.000 2.286 30 I HA -0.502 3.676 4.170 0.014 0.000 0.248 30 I C 1.367 177.480 176.117 -0.007 0.000 1.115 30 I CA 4.076 65.370 61.300 -0.011 0.000 1.392 30 I CB -0.327 37.605 38.000 -0.114 0.000 1.065 30 I HN -0.417 7.823 8.210 0.050 0.000 0.418 31 Q N 0.795 120.591 119.800 -0.006 0.000 2.096 31 Q HA -0.456 3.949 4.340 -0.010 -0.072 0.204 31 Q C 2.169 178.174 176.000 0.007 0.000 0.982 31 Q CA 3.615 59.416 55.803 -0.003 0.000 0.850 31 Q CB -0.258 28.480 28.738 0.000 0.000 0.901 31 Q HN -0.109 8.080 8.270 -0.004 0.079 0.422 32 D N -3.118 117.292 120.400 0.017 0.000 2.350 32 D HA -0.125 4.524 4.640 0.015 0.000 0.216 32 D C 1.031 177.342 176.300 0.019 0.000 0.968 32 D CA 1.990 56.002 54.000 0.019 0.000 0.894 32 D CB 0.035 40.850 40.800 0.026 0.000 0.909 32 D HN -0.516 7.859 8.370 0.023 0.009 0.520 33 K N -2.667 117.744 120.400 0.019 0.000 2.306 33 K HA 0.115 4.447 4.320 0.019 0.000 0.200 33 K C 1.159 177.765 176.600 0.010 0.000 1.083 33 K CA 1.481 57.779 56.287 0.019 0.000 0.959 33 K CB 1.824 34.341 32.500 0.028 0.000 0.994 33 K HN -0.480 7.575 8.250 0.018 0.206 0.492 34 E N -4.937 115.265 120.200 0.003 0.000 2.340 34 E HA 0.103 4.453 4.350 0.001 0.000 0.198 34 E C 0.620 177.218 176.600 -0.002 0.000 0.961 34 E CA -0.751 55.648 56.400 -0.002 0.000 0.905 34 E CB 1.603 31.297 29.700 -0.011 0.000 0.884 34 E HN 0.475 8.711 8.360 0.002 0.125 0.491 35 G N 0.416 109.215 108.800 -0.002 0.000 2.225 35 G HA2 -0.411 3.673 3.960 0.001 0.000 0.264 35 G HA3 -0.411 3.549 3.960 0.000 0.000 0.264 35 G C -1.041 173.856 174.900 -0.005 0.000 1.060 35 G CA 0.752 45.852 45.100 -0.001 0.000 0.833 35 G HN 0.073 8.230 8.290 -0.001 0.132 0.498 36 I N 0.052 120.616 120.570 -0.010 0.000 2.389 36 I HA 0.166 4.331 4.170 -0.009 0.000 0.288 36 I C -2.322 173.786 176.117 -0.015 0.000 0.999 36 I CA -3.671 57.621 61.300 -0.013 0.000 1.129 36 I CB 2.253 40.243 38.000 -0.018 0.000 1.288 36 I HN -0.636 7.567 8.210 -0.012 0.000 0.444 37 P HA 0.074 4.490 4.420 -0.007 0.000 0.264 37 P C -1.249 176.042 177.300 -0.015 0.000 1.183 37 P CA -1.018 62.077 63.100 -0.009 0.000 0.763 37 P CB -0.284 31.413 31.700 -0.006 0.000 0.807 38 P HA -0.298 4.103 4.420 -0.032 0.000 0.220 38 P C 1.112 178.402 177.300 -0.016 0.000 1.144 38 P CA 2.448 65.537 63.100 -0.019 0.000 0.800 38 P CB 0.097 31.792 31.700 -0.009 0.000 0.772 39 D N -5.008 115.387 120.400 -0.010 0.000 2.263 39 D HA -0.232 4.405 4.640 -0.005 0.000 0.208 39 D C 0.165 176.459 176.300 -0.010 0.000 0.971 39 D CA 2.199 56.195 54.000 -0.007 0.000 0.867 39 D CB -0.169 40.629 40.800 -0.004 0.000 0.929 39 D HN 0.245 8.563 8.370 -0.008 0.047 0.492 40 Q N -4.515 115.277 119.800 -0.014 0.000 2.194 40 Q HA 0.244 4.635 4.340 -0.013 -0.058 0.214 40 Q C -1.187 174.799 176.000 -0.023 0.000 0.838 40 Q CA -0.670 55.123 55.803 -0.015 0.000 0.972 40 Q CB 1.144 29.874 28.738 -0.013 0.000 1.131 40 Q HN -0.223 7.869 8.270 -0.015 0.169 0.498 41 Q N -0.278 119.503 119.800 -0.032 0.000 2.241 41 Q HA 0.452 4.897 4.340 -0.050 -0.135 0.254 41 Q C -0.662 175.308 176.000 -0.049 0.000 0.917 41 Q CA -0.673 55.100 55.803 -0.051 0.000 0.919 41 Q CB 2.331 31.025 28.738 -0.073 0.000 1.237 41 Q HN -0.461 7.585 8.270 -0.028 0.207 0.434 42 R N 2.165 122.632 120.500 -0.054 0.000 2.518 42 R HA 0.258 4.574 4.340 -0.040 0.000 0.296 42 R C -2.051 174.218 176.300 -0.052 0.000 1.080 42 R CA -0.899 55.176 56.100 -0.042 0.000 0.922 42 R CB 2.880 33.167 30.300 -0.022 0.000 1.184 42 R HN 0.193 8.428 8.270 -0.059 0.000 0.445 43 L N 5.262 126.445 121.223 -0.067 0.000 2.272 43 L HA 0.631 5.151 4.340 -0.057 -0.214 0.289 43 L C -1.184 175.679 176.870 -0.012 0.000 1.032 43 L CA -0.805 53.996 54.840 -0.066 0.000 0.810 43 L CB 0.959 42.938 42.059 -0.133 0.000 1.205 43 L HN 0.496 8.687 8.230 -0.066 0.000 0.422 44 I N 2.505 123.097 120.570 0.036 0.000 2.382 44 I HA 0.359 4.702 4.170 0.033 -0.153 0.285 44 I C -1.633 174.549 176.117 0.109 0.000 1.007 44 I CA -0.673 60.658 61.300 0.053 0.000 1.142 44 I CB 1.623 39.641 38.000 0.031 0.000 1.289 44 I HN 0.138 8.382 8.210 0.056 0.000 0.453 45 F N 8.976 128.888 119.950 -0.063 0.000 2.467 45 F HA 0.464 4.995 4.527 0.007 0.000 0.336 45 F C -1.054 174.740 175.800 -0.010 0.000 1.123 45 F CA -1.865 56.110 58.000 -0.042 0.000 0.964 45 F CB 3.909 42.839 39.000 -0.116 0.000 1.136 45 F HN 0.687 9.066 8.300 0.132 0.000 0.447 46 A N 6.688 129.224 122.820 -0.473 0.000 2.745 46 A HA -0.349 3.792 4.320 -0.299 0.000 0.296 46 A C 0.549 178.115 177.584 -0.031 0.000 1.500 46 A CA 0.836 52.718 52.037 -0.258 0.000 0.766 46 A CB -2.095 16.814 19.000 -0.151 0.000 1.030 46 A HN 0.950 8.677 8.150 -0.704 0.000 0.489 47 G N -3.498 105.286 108.800 -0.027 0.000 2.458 47 G HA2 -0.406 3.549 3.960 -0.008 0.000 0.237 47 G HA3 -0.406 3.561 3.960 0.012 0.000 0.237 47 G C 0.119 175.048 174.900 0.048 0.000 1.113 47 G CA 0.596 45.701 45.100 0.009 0.000 0.655 47 G HN 0.394 8.639 8.290 -0.061 0.008 0.513 48 K N 2.039 122.498 120.400 0.099 0.000 2.326 48 K HA -0.002 4.382 4.320 0.108 0.000 0.275 48 K C -1.003 175.643 176.600 0.077 0.000 1.018 48 K CA -0.131 56.231 56.287 0.126 0.000 0.962 48 K CB 0.957 33.597 32.500 0.234 0.000 0.953 48 K HN -0.371 7.836 8.250 0.123 0.117 0.475 49 Q N 3.726 123.565 119.800 0.066 0.000 2.390 49 Q HA 0.059 4.550 4.340 0.007 -0.147 0.249 49 Q C -0.576 175.427 176.000 0.004 0.000 0.996 49 Q CA -0.752 55.066 55.803 0.025 0.000 0.899 49 Q CB 0.441 29.198 28.738 0.032 0.000 1.216 49 Q HN 0.216 8.540 8.270 0.091 0.000 0.465 50 L N 8.756 129.905 121.223 -0.123 0.000 2.615 50 L HA -0.310 3.823 4.340 -0.345 0.000 0.284 50 L C 0.407 177.293 176.870 0.026 0.000 1.237 50 L CA 1.508 56.232 54.840 -0.194 0.000 0.905 50 L CB -0.250 41.651 42.059 -0.263 0.000 1.149 50 L HN -0.068 8.086 8.230 -0.128 0.000 0.499 51 E N 3.186 123.479 120.200 0.156 0.000 2.248 51 E HA 0.154 4.551 4.350 0.078 0.000 0.272 51 E C 0.388 177.052 176.600 0.106 0.000 1.008 51 E CA -1.499 54.973 56.400 0.121 0.000 0.856 51 E CB 1.583 31.363 29.700 0.134 0.000 1.120 51 E HN -0.175 8.378 8.360 0.323 0.000 0.397 52 D N 1.131 121.572 120.400 0.069 0.000 2.378 52 D HA -0.067 4.613 4.640 0.067 0.000 0.227 52 D C 0.826 177.162 176.300 0.060 0.000 1.012 52 D CA 2.146 56.182 54.000 0.060 0.000 0.905 52 D CB -0.415 40.409 40.800 0.039 0.000 0.895 52 D HN 0.384 8.788 8.370 0.056 0.000 0.532 53 G N -3.177 105.662 108.800 0.066 0.000 2.939 53 G HA2 0.031 4.015 3.960 0.039 0.000 0.216 53 G HA3 0.031 4.016 3.960 0.040 0.000 0.216 53 G C -0.539 174.392 174.900 0.052 0.000 1.125 53 G CA -0.223 44.907 45.100 0.049 0.000 0.766 53 G HN 0.139 8.380 8.290 0.079 0.097 0.541 54 R N 0.307 120.864 120.500 0.095 0.000 2.810 54 R HA 0.666 5.095 4.340 0.025 -0.074 0.245 54 R C -0.950 175.430 176.300 0.133 0.000 1.168 54 R CA -1.840 54.317 56.100 0.095 0.000 1.096 54 R CB 3.067 33.446 30.300 0.132 0.000 1.259 54 R HN -0.526 7.704 8.270 0.127 0.116 0.518 55 T N -3.895 110.726 114.554 0.112 0.000 2.883 55 T HA 0.455 4.917 4.350 0.098 -0.053 0.284 55 T C 0.793 175.585 174.700 0.153 0.000 1.041 55 T CA -2.303 59.854 62.100 0.095 0.000 1.007 55 T CB 3.138 72.016 68.868 0.017 0.000 1.220 55 T HN 0.258 8.842 8.240 0.038 -0.321 0.552 56 L N -0.603 120.646 121.223 0.042 0.000 2.027 56 L HA -0.226 4.119 4.340 0.008 0.000 0.206 56 L C 2.113 178.974 176.870 -0.016 0.000 1.074 56 L CA 3.379 58.209 54.840 -0.016 0.000 0.745 56 L CB -0.588 41.387 42.059 -0.139 0.000 0.898 56 L HN 0.016 8.242 8.230 -0.005 0.000 0.433 57 S N -2.083 113.593 115.700 -0.040 0.000 2.419 57 S HA -0.300 4.133 4.470 -0.062 0.000 0.233 57 S C 2.324 176.881 174.600 -0.070 0.000 1.016 57 S CA 2.666 60.833 58.200 -0.055 0.000 0.974 57 S CB -0.357 62.811 63.200 -0.054 0.000 0.786 57 S HN -0.273 8.013 8.310 -0.041 0.000 0.492 58 D N 2.405 122.750 120.400 -0.091 0.000 2.144 58 D HA -0.221 4.298 4.640 -0.202 0.000 0.199 58 D C 0.854 176.931 176.300 -0.370 0.000 0.984 58 D CA 2.781 56.628 54.000 -0.256 0.000 0.834 58 D CB -0.052 40.520 40.800 -0.380 0.000 0.955 58 D HN -0.416 7.785 8.370 -0.038 0.146 0.465 59 Y N -4.792 115.430 120.300 -0.129 0.000 2.625 59 Y HA -0.022 4.486 4.550 -0.070 0.000 0.285 59 Y C -1.102 174.694 175.900 -0.173 0.000 1.168 59 Y CA -1.007 57.001 58.100 -0.154 0.000 1.250 59 Y CB -0.648 37.647 38.460 -0.275 0.000 1.130 59 Y HN -0.794 7.427 8.280 0.105 0.121 0.526 60 N N -1.273 117.411 118.700 -0.028 0.000 2.714 60 N HA -0.431 4.288 4.740 -0.035 0.000 0.252 60 N C -0.993 174.485 175.510 -0.053 0.000 1.014 60 N CA 0.964 54.000 53.050 -0.024 0.000 0.735 60 N CB -1.446 37.053 38.487 0.019 0.000 0.924 60 N HN -0.394 7.751 8.380 -0.055 0.202 0.540 61 I N -1.357 119.129 120.570 -0.139 0.000 2.474 61 I HA -0.223 3.830 4.170 -0.196 0.000 0.287 61 I C -0.702 175.357 176.117 -0.098 0.000 1.048 61 I CA 0.726 61.905 61.300 -0.201 0.000 1.383 61 I CB 0.249 38.046 38.000 -0.339 0.000 1.412 61 I HN -0.366 7.770 8.210 -0.122 0.000 0.531 62 Q N 5.955 125.726 119.800 -0.048 0.000 2.852 62 Q HA 0.398 4.703 4.340 -0.058 0.000 0.262 62 Q C -0.905 175.051 176.000 -0.075 0.000 1.051 62 Q CA -2.553 53.223 55.803 -0.045 0.000 0.894 62 Q CB 3.512 32.245 28.738 -0.008 0.000 1.381 62 Q HN -0.169 8.100 8.270 -0.002 0.000 0.501 63 K N -1.392 118.963 120.400 -0.076 0.000 2.180 63 K HA -0.235 3.993 4.320 -0.153 0.000 0.251 63 K C -0.039 176.474 176.600 -0.145 0.000 1.014 63 K CA 1.079 57.296 56.287 -0.115 0.000 0.913 63 K CB 0.220 32.672 32.500 -0.079 0.000 1.008 63 K HN 0.067 8.285 8.250 -0.054 0.000 0.490 64 E N -4.768 115.262 120.200 -0.282 0.000 3.496 64 E HA -0.420 3.440 4.350 -0.818 0.000 0.300 64 E C -1.133 175.217 176.600 -0.415 0.000 0.877 64 E CA 1.329 57.482 56.400 -0.412 0.000 1.050 64 E CB -1.843 27.822 29.700 -0.058 0.000 1.532 64 E HN 0.079 8.250 8.360 -0.315 0.000 0.447 65 S N -0.915 114.603 115.700 -0.304 0.000 2.565 65 S HA 0.024 4.492 4.470 -0.004 0.000 0.276 65 S C -0.807 173.713 174.600 -0.133 0.000 1.326 65 S CA 1.133 59.278 58.200 -0.091 0.000 1.045 65 S CB 1.143 64.381 63.200 0.065 0.000 0.918 65 S HN -0.769 7.296 8.310 -0.292 0.070 0.505 66 T N 3.961 118.536 114.554 0.036 0.000 2.856 66 T HA 0.806 5.405 4.350 0.056 -0.215 0.283 66 T C -0.589 174.172 174.700 0.102 0.000 1.008 66 T CA -0.271 61.871 62.100 0.070 0.000 0.997 66 T CB 2.139 71.072 68.868 0.108 0.000 0.992 66 T HN 0.085 8.370 8.240 0.076 0.000 0.454 67 I N 3.995 124.621 120.570 0.093 0.000 2.689 67 I HA 0.188 4.451 4.170 0.155 0.000 0.299 67 I C -2.020 174.069 176.117 -0.048 0.000 1.059 67 I CA -1.325 60.047 61.300 0.119 0.000 1.055 67 I CB 4.068 42.223 38.000 0.258 0.000 1.243 67 I HN 0.560 8.820 8.210 0.083 0.000 0.425 68 H N 4.270 123.363 119.070 0.038 0.000 2.467 68 H HA 0.395 4.959 4.556 0.012 0.000 0.326 68 H C -1.470 173.839 175.328 -0.032 0.000 1.094 68 H CA -0.325 55.725 56.048 0.003 0.000 1.253 68 H CB 2.158 31.916 29.762 -0.007 0.000 1.439 68 H HN 0.078 8.465 8.280 0.178 0.000 0.479 69 L N 5.992 127.256 121.223 0.069 0.000 2.322 69 L HA 0.651 5.149 4.340 -0.040 -0.182 0.279 69 L C -1.850 175.030 176.870 0.018 0.000 1.036 69 L CA -1.195 53.640 54.840 -0.008 0.000 0.807 69 L CB 2.241 44.261 42.059 -0.066 0.000 1.226 69 L HN -0.165 8.113 8.230 0.079 0.000 0.433 70 V N 3.475 123.384 119.914 -0.008 0.000 3.040 70 V HA 0.282 4.404 4.120 0.003 0.000 0.312 70 V C -0.625 175.459 176.094 -0.017 0.000 1.115 70 V CA -1.948 60.349 62.300 -0.006 0.000 0.998 70 V CB 2.426 34.245 31.823 -0.007 0.000 1.042 70 V HN 0.319 8.387 8.190 -0.028 0.106 0.433 71 L N 0.838 122.054 121.223 -0.012 0.000 2.249 71 L HA 0.190 4.747 4.340 -0.017 -0.227 0.207 71 L C 0.021 176.883 176.870 -0.013 0.000 1.090 71 L CA 0.056 54.888 54.840 -0.013 0.000 0.802 71 L CB 0.908 42.962 42.059 -0.010 0.000 0.947 71 L HN 0.337 8.562 8.230 -0.009 0.000 0.453 72 R N -4.573 115.920 120.500 -0.011 0.000 2.093 72 R HA -0.212 4.123 4.340 -0.009 0.000 0.372 72 R C -2.003 174.292 176.300 -0.007 0.000 1.105 72 R CA 0.422 56.517 56.100 -0.009 0.000 0.794 72 R CB -0.779 29.515 30.300 -0.009 0.000 2.512 72 R HN -0.104 8.159 8.270 -0.011 0.000 0.483 73 L N -0.991 120.228 121.223 -0.007 0.000 2.980 73 L HA 0.269 4.606 4.340 -0.005 0.000 0.314 73 L C -0.648 176.218 176.870 -0.006 0.000 1.303 73 L CA -0.254 54.583 54.840 -0.006 0.000 0.785 73 L CB -0.714 41.342 42.059 -0.006 0.000 1.190 73 L HN 0.053 8.278 8.230 -0.008 0.000 0.567 74 R N -1.218 119.279 120.500 -0.005 0.000 3.322 74 R HA -0.237 4.100 4.340 -0.005 0.000 0.253 74 R C -0.623 175.673 176.300 -0.006 0.000 0.987 74 R CA 0.591 56.688 56.100 -0.005 0.000 0.666 74 R CB -1.365 28.933 30.300 -0.004 0.000 1.072 74 R HN 0.366 8.633 8.270 -0.005 0.000 0.447 75 G N -2.372 106.423 108.800 -0.008 0.000 2.410 75 G HA2 0.207 4.161 3.960 -0.009 0.000 0.330 75 G HA3 0.207 4.160 3.960 -0.011 0.000 0.330 75 G C -1.108 173.785 174.900 -0.012 0.000 1.142 75 G CA -0.425 44.669 45.100 -0.010 0.000 0.902 75 G HN -0.342 7.943 8.290 -0.009 0.000 0.491 76 G N 0.000 108.792 108.800 -0.013 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 76 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 76 G HN 0.000 8.283 8.290 -0.012 0.000 0.925