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 2bgf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 4.443 4.480 -0.062 0.000 0.000 1 M C 0.000 176.237 176.300 -0.105 0.000 0.000 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.000 1 M CB 0.000 32.564 32.600 -0.060 0.000 0.000 2 Q N 2.102 121.812 119.800 -0.149 0.000 2.245 2 Q HA 1.076 5.540 4.340 -0.198 -0.243 0.256 2 Q C -1.293 174.488 176.000 -0.364 0.000 0.942 2 Q CA -1.796 53.862 55.803 -0.241 0.000 0.896 2 Q CB 3.086 31.663 28.738 -0.269 0.000 1.272 2 Q HN 0.506 8.696 8.270 -0.133 0.000 0.442 3 I N -2.530 117.808 120.570 -0.387 0.000 2.957 3 I HA 0.459 4.376 4.170 -0.421 0.000 0.310 3 I C -2.151 173.658 176.117 -0.512 0.000 1.063 3 I CA -1.947 59.117 61.300 -0.392 0.000 1.033 3 I CB 3.600 41.499 38.000 -0.169 0.000 1.230 3 I HN -0.258 7.769 8.210 -0.304 0.000 0.447 4 F N 0.058 119.998 119.950 -0.017 0.000 2.388 4 F HA 0.521 5.190 4.527 -0.006 -0.146 0.358 4 F C -0.681 175.116 175.800 -0.005 0.000 1.122 4 F CA -1.850 56.145 58.000 -0.010 0.000 1.056 4 F CB 1.380 40.374 39.000 -0.010 0.000 1.155 4 F HN 0.765 8.978 8.300 0.035 0.108 0.461 5 V N 5.698 125.698 119.914 0.143 0.000 2.294 5 V HA 0.226 4.544 4.120 0.101 -0.138 0.272 5 V C -0.875 175.294 176.094 0.125 0.000 1.027 5 V CA -0.428 61.934 62.300 0.104 0.000 0.823 5 V CB -0.133 31.723 31.823 0.054 0.000 1.030 5 V HN 1.079 9.240 8.190 0.126 0.104 0.457 6 K N 8.383 128.871 120.400 0.147 0.000 2.235 6 K HA 1.151 5.882 4.320 0.131 -0.333 0.266 6 K C 0.504 177.265 176.600 0.268 0.000 0.980 6 K CA -2.188 54.200 56.287 0.169 0.000 0.849 6 K CB 2.461 35.035 32.500 0.122 0.000 1.098 6 K HN 0.895 9.231 8.250 0.144 0.000 0.445 7 T N 1.921 116.570 114.554 0.157 0.000 2.766 7 T HA 0.324 4.926 4.350 0.064 -0.214 0.295 7 T C 1.056 175.759 174.700 0.006 0.000 1.024 7 T CA -0.590 61.556 62.100 0.076 0.000 1.018 7 T CB 0.947 69.832 68.868 0.029 0.000 1.002 7 T HN 0.302 8.611 8.240 0.115 0.000 0.532 8 L N 0.162 121.278 121.223 -0.179 0.000 2.395 8 L HA 0.059 4.119 4.340 -0.467 0.000 0.218 8 L C 0.722 177.537 176.870 -0.093 0.000 1.130 8 L CA 2.183 56.850 54.840 -0.288 0.000 0.826 8 L CB 0.228 42.096 42.059 -0.317 0.000 0.941 8 L HN 0.165 8.307 8.230 -0.147 0.000 0.451 9 T N -4.496 110.032 114.554 -0.044 0.000 2.866 9 T HA 0.001 4.339 4.350 -0.020 0.000 0.250 9 T C 0.154 174.859 174.700 0.009 0.000 1.033 9 T CA 0.289 62.380 62.100 -0.016 0.000 1.145 9 T CB 0.595 69.455 68.868 -0.013 0.000 0.866 9 T HN -0.181 7.989 8.240 -0.044 0.043 0.434 10 G N 1.643 110.457 108.800 0.023 0.000 2.348 10 G HA2 -0.098 3.877 3.960 0.024 0.000 0.196 10 G HA3 -0.098 3.891 3.960 0.047 0.000 0.196 10 G C -2.269 172.652 174.900 0.035 0.000 2.862 10 G CA 0.372 45.492 45.100 0.033 0.000 0.802 10 G HN -0.498 7.805 8.290 0.021 0.000 0.500 11 K N 1.863 122.292 120.400 0.049 0.000 2.636 11 K HA 0.137 4.481 4.320 0.040 0.000 0.268 11 K C -2.640 174.000 176.600 0.066 0.000 0.958 11 K CA -0.268 56.047 56.287 0.048 0.000 0.875 11 K CB 2.345 34.869 32.500 0.040 0.000 1.382 11 K HN -0.009 8.280 8.250 0.065 0.000 0.405 12 T N 5.943 120.537 114.554 0.067 0.000 2.864 12 T HA 0.493 5.087 4.350 0.108 -0.179 0.299 12 T C -0.777 173.980 174.700 0.095 0.000 1.011 12 T CA -0.398 61.759 62.100 0.095 0.000 0.975 12 T CB 0.551 69.477 68.868 0.096 0.000 0.962 12 T HN 0.135 8.408 8.240 0.055 0.000 0.448 13 I N 7.127 127.751 120.570 0.091 0.000 2.437 13 I HA 0.243 4.444 4.170 0.051 0.000 0.298 13 I C -1.184 174.961 176.117 0.046 0.000 0.984 13 I CA -1.095 60.240 61.300 0.058 0.000 1.214 13 I CB 2.125 40.146 38.000 0.035 0.000 1.365 13 I HN 0.987 9.139 8.210 0.098 0.116 0.469 14 T N 4.711 119.270 114.554 0.007 0.000 2.840 14 T HA 0.795 5.276 4.350 -0.130 -0.209 0.287 14 T C -0.899 173.754 174.700 -0.077 0.000 0.991 14 T CA -1.304 60.754 62.100 -0.070 0.000 0.964 14 T CB 1.059 69.890 68.868 -0.063 0.000 0.954 14 T HN 0.142 8.390 8.240 0.014 0.000 0.438 15 L N 2.392 123.550 121.223 -0.109 0.000 2.403 15 L HA 0.363 4.663 4.340 -0.065 0.000 0.253 15 L C -1.538 175.272 176.870 -0.100 0.000 1.045 15 L CA -0.547 54.244 54.840 -0.082 0.000 0.845 15 L CB 3.615 45.641 42.059 -0.056 0.000 1.447 15 L HN -0.241 7.899 8.230 -0.151 0.000 0.411 16 E N 1.134 121.290 120.200 -0.073 0.000 2.130 16 E HA 0.435 4.898 4.350 -0.089 -0.166 0.284 16 E C -0.253 176.311 176.600 -0.060 0.000 1.018 16 E CA -0.827 55.531 56.400 -0.071 0.000 0.817 16 E CB 0.185 29.853 29.700 -0.053 0.000 1.078 16 E HN 0.161 8.487 8.360 -0.057 0.000 0.396 17 V N 0.823 120.698 119.914 -0.066 0.000 2.914 17 V HA 0.632 4.821 4.120 -0.043 -0.095 0.314 17 V C -0.705 175.361 176.094 -0.046 0.000 1.084 17 V CA -3.272 58.996 62.300 -0.053 0.000 0.963 17 V CB 3.389 35.177 31.823 -0.059 0.000 1.025 17 V HN 0.985 9.019 8.190 -0.080 0.108 0.432 18 E N 2.817 122.996 120.200 -0.035 0.000 2.283 18 E HA 0.436 4.768 4.350 -0.030 0.000 0.271 18 E C -0.254 176.330 176.600 -0.027 0.000 1.031 18 E CA -3.573 52.809 56.400 -0.029 0.000 0.868 18 E CB 0.666 30.353 29.700 -0.021 0.000 1.094 18 E HN 0.054 8.766 8.360 -0.031 -0.370 0.401 19 P HA -0.119 4.285 4.420 -0.025 0.000 0.216 19 P C -0.596 176.695 177.300 -0.016 0.000 1.150 19 P CA 2.207 65.294 63.100 -0.021 0.000 0.837 19 P CB 0.476 32.166 31.700 -0.017 0.000 0.786 20 S N -7.614 108.078 115.700 -0.014 0.000 2.660 20 S HA 0.042 4.507 4.470 -0.009 0.000 0.227 20 S C -0.208 174.387 174.600 -0.008 0.000 0.948 20 S CA -1.071 57.123 58.200 -0.010 0.000 0.948 20 S CB -0.493 62.701 63.200 -0.010 0.000 0.779 20 S HN -0.237 8.048 8.310 -0.015 0.016 0.487 21 D N 3.027 123.421 120.400 -0.010 0.000 2.360 21 D HA 0.137 4.772 4.640 -0.008 0.000 0.242 21 D C -0.994 175.308 176.300 0.003 0.000 1.184 21 D CA 0.674 54.669 54.000 -0.008 0.000 0.930 21 D CB 1.481 42.271 40.800 -0.016 0.000 1.161 21 D HN -0.388 7.770 8.370 -0.014 0.203 0.447 22 T N -2.013 112.544 114.554 0.005 0.000 2.925 22 T HA 0.455 4.956 4.350 0.030 -0.133 0.285 22 T C 1.240 175.952 174.700 0.019 0.000 1.021 22 T CA -1.683 60.428 62.100 0.019 0.000 1.042 22 T CB 2.289 71.166 68.868 0.016 0.000 1.037 22 T HN 0.018 8.258 8.240 0.000 0.000 0.481 23 I N 2.196 122.789 120.570 0.038 0.000 2.264 23 I HA -0.472 3.701 4.170 0.005 0.000 0.248 23 I C 1.659 177.783 176.117 0.012 0.000 1.111 23 I CA 2.784 64.098 61.300 0.024 0.000 1.382 23 I CB -1.562 36.465 38.000 0.045 0.000 1.060 23 I HN 0.470 8.717 8.210 0.061 0.000 0.418 24 E N 0.292 120.502 120.200 0.018 0.000 2.110 24 E HA -0.420 3.936 4.350 0.010 0.000 0.193 24 E C 2.099 178.702 176.600 0.004 0.000 0.988 24 E CA 3.283 59.690 56.400 0.011 0.000 0.804 24 E CB -0.697 29.011 29.700 0.014 0.000 0.745 24 E HN -0.395 7.972 8.360 0.026 0.009 0.458 25 N N -1.461 117.240 118.700 0.003 0.000 2.244 25 N HA -0.178 4.560 4.740 -0.002 0.000 0.183 25 N C 2.279 177.785 175.510 -0.008 0.000 1.016 25 N CA 2.755 55.803 53.050 -0.003 0.000 0.866 25 N CB -0.466 38.019 38.487 -0.004 0.000 0.980 25 N HN -0.054 8.239 8.380 0.006 0.091 0.430 26 V N 0.180 120.088 119.914 -0.010 0.000 2.295 26 V HA -0.507 3.600 4.120 -0.022 0.000 0.246 26 V C 1.764 177.850 176.094 -0.013 0.000 1.049 26 V CA 4.250 66.540 62.300 -0.017 0.000 1.024 26 V CB -0.785 31.024 31.823 -0.024 0.000 0.648 26 V HN 0.227 8.317 8.190 -0.006 0.097 0.447 27 K N -1.103 119.292 120.400 -0.008 0.000 2.147 27 K HA -0.222 4.295 4.320 -0.005 -0.199 0.205 27 K C 2.555 179.152 176.600 -0.004 0.000 1.049 27 K CA 3.104 59.388 56.287 -0.005 0.000 0.936 27 K CB -0.383 32.117 32.500 -0.001 0.000 0.722 27 K HN -0.447 7.799 8.250 -0.006 0.000 0.446 28 A N -0.399 122.418 122.820 -0.004 0.000 1.930 28 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 28 A C 1.846 179.426 177.584 -0.007 0.000 1.175 28 A CA 2.889 54.924 52.037 -0.004 0.000 0.627 28 A CB -0.600 18.398 19.000 -0.004 0.000 0.815 28 A HN -0.411 7.613 8.150 -0.004 0.123 0.443 29 K N -1.573 118.822 120.400 -0.010 0.000 2.097 29 K HA -0.267 4.046 4.320 -0.012 0.000 0.205 29 K C 2.579 179.172 176.600 -0.011 0.000 1.050 29 K CA 3.113 59.392 56.287 -0.013 0.000 0.938 29 K CB -0.010 32.478 32.500 -0.019 0.000 0.718 29 K HN -0.453 7.701 8.250 -0.011 0.089 0.442 30 I N -0.966 119.598 120.570 -0.010 0.000 2.493 30 I HA -0.499 3.666 4.170 -0.007 0.000 0.254 30 I C 1.421 177.536 176.117 -0.003 0.000 1.160 30 I CA 3.420 64.716 61.300 -0.006 0.000 1.445 30 I CB -0.339 37.659 38.000 -0.003 0.000 1.086 30 I HN -0.258 7.946 8.210 -0.011 0.000 0.433 31 Q N 0.612 120.410 119.800 -0.003 0.000 2.172 31 Q HA -0.356 4.165 4.340 -0.000 -0.181 0.200 31 Q C 2.149 178.148 176.000 -0.002 0.000 0.964 31 Q CA 3.252 59.054 55.803 -0.002 0.000 0.855 31 Q CB -0.217 28.520 28.738 -0.001 0.000 0.918 31 Q HN -0.352 7.781 8.270 -0.004 0.134 0.444 32 D N -1.690 118.707 120.400 -0.004 0.000 2.312 32 D HA -0.136 4.502 4.640 -0.003 0.000 0.211 32 D C 0.810 177.108 176.300 -0.004 0.000 0.964 32 D CA 2.506 56.503 54.000 -0.004 0.000 0.877 32 D CB -0.148 40.648 40.800 -0.006 0.000 0.924 32 D HN -0.478 7.777 8.370 -0.005 0.112 0.515 33 K N -1.113 119.285 120.400 -0.004 0.000 2.253 33 K HA 0.033 4.351 4.320 -0.003 0.000 0.225 33 K C 1.571 178.172 176.600 0.001 0.000 1.037 33 K CA 0.902 57.188 56.287 -0.002 0.000 0.928 33 K CB 1.121 33.618 32.500 -0.004 0.000 1.057 33 K HN -0.892 7.184 8.250 -0.004 0.171 0.462 34 E N -2.183 118.018 120.200 0.002 0.000 2.418 34 E HA -0.097 4.256 4.350 0.005 0.000 0.197 34 E C 0.852 177.454 176.600 0.003 0.000 1.026 34 E CA 0.326 56.728 56.400 0.005 0.000 0.862 34 E CB 0.214 29.918 29.700 0.007 0.000 0.799 34 E HN -0.216 8.145 8.360 0.001 0.000 0.518 35 G N -1.725 107.077 108.800 0.002 0.000 2.155 35 G HA2 -0.444 3.517 3.960 0.002 0.000 0.257 35 G HA3 -0.444 3.718 3.960 0.001 -0.202 0.257 35 G C -0.375 174.526 174.900 0.002 0.000 0.983 35 G CA 0.536 45.637 45.100 0.001 0.000 0.676 35 G HN -0.439 7.710 8.290 0.001 0.142 0.528 36 I N 1.678 122.249 120.570 0.002 0.000 2.452 36 I HA 0.080 4.251 4.170 0.002 0.000 0.287 36 I C -2.001 174.117 176.117 0.002 0.000 1.079 36 I CA -2.893 58.409 61.300 0.002 0.000 1.387 36 I CB 0.193 38.196 38.000 0.004 0.000 1.404 36 I HN -0.608 7.538 8.210 0.003 0.065 0.522 37 P HA 0.110 4.530 4.420 0.001 0.000 0.267 37 P C -1.320 175.981 177.300 0.002 0.000 1.209 37 P CA -1.124 61.977 63.100 0.001 0.000 0.763 37 P CB -0.571 31.130 31.700 0.001 0.000 0.816 38 P HA -0.268 4.153 4.420 0.002 0.000 0.218 38 P C 1.145 178.447 177.300 0.003 0.000 1.146 38 P CA 2.426 65.527 63.100 0.002 0.000 0.813 38 P CB 0.139 31.841 31.700 0.002 0.000 0.778 39 D N -4.440 115.961 120.400 0.003 0.000 2.264 39 D HA -0.193 4.450 4.640 0.004 0.000 0.208 39 D C 1.042 177.343 176.300 0.002 0.000 0.966 39 D CA 2.378 56.380 54.000 0.003 0.000 0.864 39 D CB -0.347 40.455 40.800 0.003 0.000 0.933 39 D HN 0.397 8.727 8.370 0.002 0.042 0.499 40 Q N -2.802 116.999 119.800 0.002 0.000 2.282 40 Q HA 0.166 4.506 4.340 -0.000 0.000 0.206 40 Q C -0.783 175.217 176.000 0.000 0.000 0.878 40 Q CA -0.574 55.230 55.803 0.000 0.000 0.944 40 Q CB 1.321 30.058 28.738 -0.000 0.000 1.100 40 Q HN -0.113 7.985 8.270 0.002 0.173 0.509 41 Q N 0.128 119.929 119.800 0.002 0.000 2.322 41 Q HA 0.065 4.406 4.340 0.002 0.000 0.256 41 Q C -0.696 175.305 176.000 0.002 0.000 0.960 41 Q CA 0.056 55.860 55.803 0.002 0.000 0.934 41 Q CB 0.608 29.347 28.738 0.003 0.000 1.200 41 Q HN -0.761 7.321 8.270 0.002 0.189 0.435 42 R N 4.540 125.041 120.500 0.001 0.000 2.288 42 R HA 0.299 4.640 4.340 0.002 0.000 0.326 42 R C -1.732 174.571 176.300 0.006 0.000 0.959 42 R CA -3.022 53.079 56.100 0.001 0.000 0.834 42 R CB 0.973 31.271 30.300 -0.003 0.000 1.157 42 R HN 0.338 8.608 8.270 0.000 0.000 0.470 43 L N 6.009 127.232 121.223 0.000 0.000 2.281 43 L HA 0.477 4.990 4.340 0.023 -0.159 0.285 43 L C -0.790 176.085 176.870 0.008 0.000 1.074 43 L CA -0.622 54.217 54.840 -0.001 0.000 0.817 43 L CB 0.337 42.372 42.059 -0.040 0.000 1.168 43 L HN 0.677 8.903 8.230 -0.006 0.000 0.434 44 I N 3.248 123.858 120.570 0.067 0.000 2.433 44 I HA 0.480 4.818 4.170 0.057 -0.134 0.292 44 I C -1.848 174.383 176.117 0.190 0.000 1.001 44 I CA -2.406 58.955 61.300 0.101 0.000 1.119 44 I CB 1.284 39.355 38.000 0.119 0.000 1.289 44 I HN 1.160 9.319 8.210 0.097 0.109 0.438 45 F N 7.190 127.108 119.950 -0.053 0.000 2.579 45 F HA 0.394 4.901 4.527 -0.033 0.000 0.325 45 F C -1.433 174.355 175.800 -0.019 0.000 1.162 45 F CA -1.539 56.426 58.000 -0.057 0.000 0.946 45 F CB 3.451 42.369 39.000 -0.137 0.000 1.211 45 F HN 1.017 9.278 8.300 0.129 0.116 0.447 46 A N 8.275 130.828 122.820 -0.444 0.000 2.745 46 A HA -0.378 3.762 4.320 -0.301 0.000 0.296 46 A C 0.297 177.781 177.584 -0.165 0.000 1.500 46 A CA 0.561 52.360 52.037 -0.396 0.000 0.766 46 A CB -2.107 16.511 19.000 -0.637 0.000 1.030 46 A HN 0.842 8.785 8.150 -0.344 0.000 0.489 47 G N -4.963 103.800 108.800 -0.062 0.000 2.184 47 G HA2 -0.356 3.588 3.960 -0.027 0.000 0.264 47 G HA3 -0.356 3.609 3.960 0.009 0.000 0.264 47 G C -0.784 174.114 174.900 -0.003 0.000 0.975 47 G CA -0.184 44.906 45.100 -0.017 0.000 0.642 47 G HN 0.311 8.574 8.290 -0.029 0.009 0.536 48 K N 1.168 121.568 120.400 -0.000 0.000 2.221 48 K HA 0.276 4.616 4.320 0.033 0.000 0.258 48 K C -1.386 175.237 176.600 0.037 0.000 0.944 48 K CA -1.303 55.005 56.287 0.034 0.000 0.823 48 K CB 2.061 34.600 32.500 0.065 0.000 1.113 48 K HN -0.285 7.733 8.250 -0.028 0.214 0.431 49 Q N 3.983 123.804 119.800 0.034 0.000 2.293 49 Q HA 0.216 4.724 4.340 0.000 -0.168 0.251 49 Q C -0.398 175.586 176.000 -0.027 0.000 0.930 49 Q CA -0.059 55.749 55.803 0.009 0.000 0.893 49 Q CB 1.387 30.137 28.738 0.021 0.000 1.215 49 Q HN 0.368 8.664 8.270 0.043 0.000 0.425 50 L N 4.439 125.588 121.223 -0.123 0.000 2.281 50 L HA -0.039 3.986 4.340 -0.524 0.000 0.285 50 L C -0.738 176.146 176.870 0.023 0.000 1.074 50 L CA -0.915 53.763 54.840 -0.269 0.000 0.817 50 L CB -0.268 41.546 42.059 -0.409 0.000 1.168 50 L HN 0.403 8.578 8.230 -0.091 0.000 0.434 51 E N 6.263 126.608 120.200 0.240 0.000 2.480 51 E HA -0.172 4.252 4.350 0.123 0.000 0.258 51 E C 1.191 177.878 176.600 0.146 0.000 0.984 51 E CA 0.290 56.804 56.400 0.191 0.000 0.930 51 E CB 1.027 30.851 29.700 0.207 0.000 0.936 51 E HN 0.654 9.318 8.360 0.506 0.000 0.466 52 D N 7.149 127.598 120.400 0.081 0.000 2.221 52 D HA -0.260 4.409 4.640 0.049 0.000 0.204 52 D C 0.941 177.275 176.300 0.057 0.000 0.982 52 D CA 3.160 57.193 54.000 0.056 0.000 0.857 52 D CB 0.048 40.869 40.800 0.035 0.000 0.934 52 D HN 0.346 8.758 8.370 0.068 0.000 0.475 53 G N -3.744 105.093 108.800 0.061 0.000 3.141 53 G HA2 -0.059 3.922 3.960 0.034 0.000 0.218 53 G HA3 -0.059 3.922 3.960 0.034 0.000 0.218 53 G C -0.602 174.326 174.900 0.047 0.000 1.170 53 G CA -0.583 44.543 45.100 0.044 0.000 0.769 53 G HN -0.674 7.790 8.290 0.068 -0.133 0.546 54 R N 0.044 120.596 120.500 0.088 0.000 2.608 54 R HA 0.365 4.711 4.340 0.010 0.000 0.255 54 R C -1.004 175.349 176.300 0.088 0.000 1.086 54 R CA -1.266 54.875 56.100 0.069 0.000 1.125 54 R CB 1.687 32.031 30.300 0.073 0.000 1.193 54 R HN -0.022 8.140 8.270 0.128 0.185 0.553 55 T N -2.423 112.158 114.554 0.045 0.000 2.945 55 T HA 0.567 5.082 4.350 0.050 -0.135 0.286 55 T C 0.917 175.674 174.700 0.095 0.000 1.025 55 T CA -1.621 60.507 62.100 0.048 0.000 1.039 55 T CB 2.331 71.202 68.868 0.005 0.000 1.068 55 T HN -0.112 8.117 8.240 -0.019 0.000 0.497 56 L N 0.716 121.974 121.223 0.058 0.000 2.017 56 L HA -0.406 3.975 4.340 0.068 0.000 0.208 56 L C 1.939 178.827 176.870 0.029 0.000 1.073 56 L CA 3.752 58.615 54.840 0.039 0.000 0.745 56 L CB -0.424 41.625 42.059 -0.017 0.000 0.894 56 L HN 0.531 8.780 8.230 0.031 0.000 0.432 57 S N -3.006 112.698 115.700 0.006 0.000 2.474 57 S HA -0.259 4.208 4.470 -0.005 0.000 0.235 57 S C 1.336 175.930 174.600 -0.010 0.000 0.997 57 S CA 2.474 60.672 58.200 -0.004 0.000 0.949 57 S CB -0.408 62.786 63.200 -0.010 0.000 0.766 57 S HN -0.244 8.067 8.310 0.002 0.000 0.517 58 D N 0.443 120.825 120.400 -0.029 0.000 2.277 58 D HA -0.156 4.431 4.640 -0.089 0.000 0.208 58 D C 0.740 176.938 176.300 -0.170 0.000 0.962 58 D CA 2.394 56.325 54.000 -0.114 0.000 0.865 58 D CB 0.163 40.857 40.800 -0.177 0.000 0.939 58 D HN -0.663 7.529 8.370 -0.008 0.173 0.510 59 Y N -4.381 115.902 120.300 -0.029 0.000 2.468 59 Y HA -0.001 4.575 4.550 0.043 0.000 0.268 59 Y C -1.112 174.767 175.900 -0.035 0.000 1.177 59 Y CA 0.244 58.331 58.100 -0.021 0.000 1.265 59 Y CB 0.187 38.592 38.460 -0.092 0.000 1.103 59 Y HN -0.769 7.418 8.280 0.098 0.152 0.522 60 N N -2.305 116.442 118.700 0.078 0.000 2.776 60 N HA -0.397 4.362 4.740 0.031 0.000 0.249 60 N C -1.087 174.415 175.510 -0.013 0.000 1.111 60 N CA 0.967 54.048 53.050 0.051 0.000 0.711 60 N CB -1.332 37.221 38.487 0.110 0.000 1.065 60 N HN -0.674 7.517 8.380 0.046 0.217 0.556 61 I N -0.306 120.215 120.570 -0.082 0.000 2.322 61 I HA -0.152 3.886 4.170 -0.219 0.000 0.292 61 I C -0.680 175.391 176.117 -0.076 0.000 1.060 61 I CA 0.701 61.903 61.300 -0.164 0.000 1.309 61 I CB -0.789 37.068 38.000 -0.239 0.000 1.415 61 I HN -0.020 8.146 8.210 -0.037 0.022 0.492 62 Q N 7.081 126.852 119.800 -0.047 0.000 2.364 62 Q HA 0.308 4.633 4.340 -0.025 0.000 0.204 62 Q C -0.277 175.708 176.000 -0.025 0.000 1.002 62 Q CA -1.657 54.133 55.803 -0.022 0.000 1.012 62 Q CB 2.141 30.882 28.738 0.005 0.000 1.188 62 Q HN -0.259 7.985 8.270 -0.044 0.000 0.522 63 K N -1.432 118.959 120.400 -0.016 0.000 2.295 63 K HA -0.256 4.030 4.320 -0.058 0.000 0.270 63 K C -0.180 176.429 176.600 0.015 0.000 1.011 63 K CA 1.091 57.362 56.287 -0.025 0.000 0.953 63 K CB -0.091 32.396 32.500 -0.021 0.000 0.956 63 K HN 0.048 8.293 8.250 -0.008 0.000 0.477 64 E N -1.561 118.637 120.200 -0.003 0.000 2.694 64 E HA -0.410 4.009 4.350 0.114 0.000 0.272 64 E C -1.290 175.491 176.600 0.302 0.000 1.040 64 E CA 1.396 57.910 56.400 0.191 0.000 0.809 64 E CB -1.736 28.108 29.700 0.240 0.000 1.389 64 E HN 0.635 8.930 8.360 -0.107 0.000 0.413 65 S N -1.717 114.077 115.700 0.158 0.000 2.541 65 S HA 0.200 4.776 4.470 0.176 0.000 0.283 65 S C -0.750 173.992 174.600 0.238 0.000 1.196 65 S CA 0.465 58.758 58.200 0.156 0.000 1.062 65 S CB 2.027 65.237 63.200 0.018 0.000 1.009 65 S HN -0.707 7.598 8.310 0.032 0.024 0.502 66 T N 6.391 121.073 114.554 0.215 0.000 2.749 66 T HA 0.501 5.221 4.350 0.284 -0.200 0.287 66 T C -0.472 174.299 174.700 0.118 0.000 0.970 66 T CA -0.150 62.062 62.100 0.186 0.000 0.980 66 T CB 0.577 69.489 68.868 0.073 0.000 0.924 66 T HN 0.310 8.656 8.240 0.178 0.000 0.456 67 L N 5.641 126.921 121.223 0.095 0.000 2.330 67 L HA 0.357 4.794 4.340 0.162 0.000 0.271 67 L C -1.587 175.351 176.870 0.114 0.000 1.013 67 L CA -1.299 53.599 54.840 0.097 0.000 0.816 67 L CB 3.246 45.325 42.059 0.032 0.000 1.287 67 L HN 0.991 9.182 8.230 0.113 0.107 0.435 68 H N 1.522 120.640 119.070 0.081 0.000 2.467 68 H HA 0.920 5.769 4.556 0.049 -0.264 0.331 68 H C -1.141 174.205 175.328 0.030 0.000 1.120 68 H CA -1.568 54.511 56.048 0.051 0.000 1.270 68 H CB 2.547 32.334 29.762 0.042 0.000 1.466 68 H HN 0.541 8.957 8.280 0.227 0.000 0.504 69 L N 5.255 126.579 121.223 0.167 0.000 2.356 69 L HA 0.775 5.370 4.340 0.051 -0.224 0.277 69 L C -2.416 174.448 176.870 -0.010 0.000 0.996 69 L CA -1.324 53.552 54.840 0.060 0.000 0.822 69 L CB 3.563 45.657 42.059 0.058 0.000 1.256 69 L HN 0.706 8.972 8.230 0.235 0.105 0.413 70 V N 5.696 125.597 119.914 -0.021 0.000 2.555 70 V HA 0.274 4.357 4.120 -0.062 0.000 0.302 70 V C -1.391 174.690 176.094 -0.022 0.000 1.038 70 V CA -2.314 59.960 62.300 -0.043 0.000 0.887 70 V CB 2.973 34.764 31.823 -0.054 0.000 0.991 70 V HN 0.748 8.825 8.190 -0.004 0.110 0.434 71 L N 5.929 127.139 121.223 -0.022 0.000 2.283 71 L HA 0.303 4.841 4.340 -0.008 -0.203 0.287 71 L C -0.054 176.808 176.870 -0.013 0.000 1.073 71 L CA -0.909 53.924 54.840 -0.013 0.000 0.822 71 L CB 0.307 42.359 42.059 -0.011 0.000 1.186 71 L HN 0.301 8.513 8.230 -0.031 0.000 0.436 72 R N 6.076 126.571 120.500 -0.008 0.000 2.408 72 R HA 0.098 4.433 4.340 -0.009 0.000 0.308 72 R C -1.413 174.884 176.300 -0.005 0.000 1.210 72 R CA -1.501 54.595 56.100 -0.007 0.000 1.115 72 R CB -1.331 28.967 30.300 -0.004 0.000 1.127 72 R HN -0.057 8.103 8.270 -0.006 0.107 0.523 73 L N 3.304 124.523 121.223 -0.006 0.000 2.375 73 L HA 0.175 4.513 4.340 -0.003 0.000 0.268 73 L C 0.266 177.133 176.870 -0.004 0.000 1.058 73 L CA -1.570 53.267 54.840 -0.004 0.000 0.803 73 L CB 1.347 43.403 42.059 -0.005 0.000 1.212 73 L HN -0.443 7.782 8.230 -0.008 0.000 0.451 74 R N 1.769 122.268 120.500 -0.003 0.000 2.316 74 R HA -0.060 4.279 4.340 -0.002 0.000 0.314 74 R C 0.733 177.032 176.300 -0.002 0.000 1.069 74 R CA 0.781 56.880 56.100 -0.002 0.000 0.959 74 R CB -0.473 29.826 30.300 -0.001 0.000 0.987 74 R HN 0.429 8.698 8.270 -0.002 0.000 0.446 75 G N 3.574 112.372 108.800 -0.003 0.000 2.225 75 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.254 75 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.254 75 G C -0.287 174.611 174.900 -0.004 0.000 0.988 75 G CA -0.412 44.686 45.100 -0.003 0.000 0.625 75 G HN 0.538 8.827 8.290 -0.002 0.000 0.527 76 G N 0.000 108.797 108.800 -0.005 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 76 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 76 G HN 0.000 8.191 8.290 -0.005 0.097 0.925