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 1yx6_9_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 4.466 4.480 -0.023 0.000 0.000 1 M C 0.000 176.264 176.300 -0.060 0.000 0.000 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.000 1 M CB 0.000 32.583 32.600 -0.028 0.000 0.000 2 Q N 6.513 126.268 119.800 -0.074 0.000 2.235 2 Q HA 1.004 5.463 4.340 -0.167 -0.218 0.250 2 Q C -0.931 174.952 176.000 -0.196 0.000 0.909 2 Q CA -0.666 55.042 55.803 -0.158 0.000 0.910 2 Q CB 2.345 30.983 28.738 -0.167 0.000 1.223 2 Q HN 0.322 8.564 8.270 -0.046 0.000 0.432 3 I N -3.343 117.048 120.570 -0.298 0.000 2.969 3 I HA 0.399 4.523 4.170 -0.077 0.000 0.307 3 I C -2.388 173.472 176.117 -0.428 0.000 1.149 3 I CA -1.398 59.770 61.300 -0.220 0.000 1.008 3 I CB 4.036 41.986 38.000 -0.084 0.000 1.232 3 I HN 0.543 8.563 8.210 -0.318 0.000 0.435 4 F N 0.390 120.347 119.950 0.012 0.000 2.480 4 F HA 0.909 5.661 4.527 -0.008 -0.230 0.329 4 F C -0.726 175.067 175.800 -0.012 0.000 1.091 4 F CA -1.945 56.053 58.000 -0.002 0.000 0.972 4 F CB 3.326 42.325 39.000 -0.003 0.000 1.150 4 F HN 0.524 8.988 8.300 0.273 0.000 0.467 5 V N 2.158 122.151 119.914 0.132 0.000 2.483 5 V HA 0.535 4.872 4.120 0.033 -0.198 0.297 5 V C -1.101 174.991 176.094 -0.005 0.000 1.027 5 V CA -1.499 60.826 62.300 0.041 0.000 0.855 5 V CB 2.347 34.181 31.823 0.019 0.000 0.995 5 V HN 0.626 8.901 8.190 0.140 0.000 0.424 6 K N 7.932 128.263 120.400 -0.116 0.000 2.156 6 K HA 0.943 5.471 4.320 -0.065 -0.247 0.271 6 K C -0.059 176.485 176.600 -0.094 0.000 0.995 6 K CA -1.352 54.852 56.287 -0.139 0.000 0.890 6 K CB 3.031 35.351 32.500 -0.300 0.000 1.073 6 K HN 0.910 9.039 8.250 -0.201 0.000 0.454 7 T N 0.105 114.637 114.554 -0.037 0.000 2.897 7 T HA 0.496 4.850 4.350 0.007 0.000 0.278 7 T C 1.917 176.624 174.700 0.012 0.000 0.981 7 T CA -2.246 59.853 62.100 -0.003 0.000 0.973 7 T CB 1.673 70.543 68.868 0.003 0.000 1.092 7 T HN 0.314 8.536 8.240 -0.030 0.000 0.543 8 L N -0.748 120.490 121.223 0.026 0.000 2.450 8 L HA -0.206 4.163 4.340 0.048 0.000 0.224 8 L C 1.233 178.115 176.870 0.020 0.000 1.149 8 L CA 2.480 57.340 54.840 0.032 0.000 0.816 8 L CB -0.998 41.078 42.059 0.028 0.000 0.932 8 L HN 0.825 9.070 8.230 0.025 0.000 0.449 9 T N -6.413 108.149 114.554 0.012 0.000 3.037 9 T HA -0.031 4.324 4.350 0.009 0.000 0.251 9 T C 0.959 175.661 174.700 0.004 0.000 1.079 9 T CA 0.142 62.247 62.100 0.008 0.000 1.067 9 T CB 0.894 69.766 68.868 0.006 0.000 0.948 9 T HN -0.518 7.661 8.240 0.011 0.068 0.496 10 G N 2.446 111.246 108.800 -0.000 0.000 2.175 10 G HA2 -0.350 3.602 3.960 -0.014 0.000 0.182 10 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.182 10 G C -1.413 173.480 174.900 -0.011 0.000 1.003 10 G CA -0.424 44.671 45.100 -0.008 0.000 0.666 10 G HN -0.440 7.731 8.290 -0.000 0.118 0.506 11 K N 1.594 121.991 120.400 -0.006 0.000 2.276 11 K HA 0.117 4.439 4.320 0.004 0.000 0.283 11 K C -1.268 175.335 176.600 0.006 0.000 1.044 11 K CA -0.244 56.045 56.287 0.002 0.000 0.944 11 K CB 1.270 33.773 32.500 0.006 0.000 1.012 11 K HN -0.426 7.822 8.250 -0.004 0.000 0.472 12 T N 6.427 120.996 114.554 0.025 0.000 2.779 12 T HA 0.576 5.194 4.350 0.046 -0.241 0.280 12 T C -0.620 174.148 174.700 0.112 0.000 0.987 12 T CA -0.336 61.804 62.100 0.067 0.000 0.966 12 T CB 1.203 70.111 68.868 0.065 0.000 0.933 12 T HN 0.190 8.445 8.240 0.026 0.000 0.442 13 I N 6.985 127.616 120.570 0.101 0.000 2.412 13 I HA 0.233 4.438 4.170 0.059 0.000 0.296 13 I C -0.731 175.392 176.117 0.010 0.000 0.987 13 I CA -1.323 60.011 61.300 0.057 0.000 1.180 13 I CB 2.513 40.521 38.000 0.013 0.000 1.340 13 I HN 0.774 8.925 8.210 0.085 0.111 0.455 14 T N 8.524 123.034 114.554 -0.072 0.000 2.749 14 T HA 0.462 4.575 4.350 -0.711 -0.190 0.287 14 T C -0.991 173.552 174.700 -0.261 0.000 0.970 14 T CA -0.058 61.818 62.100 -0.374 0.000 0.980 14 T CB 0.619 69.297 68.868 -0.317 0.000 0.924 14 T HN 0.161 8.392 8.240 -0.016 0.000 0.456 15 L N 5.434 126.488 121.223 -0.282 0.000 2.323 15 L HA 0.422 4.684 4.340 -0.129 0.000 0.265 15 L C -1.607 175.163 176.870 -0.166 0.000 1.012 15 L CA -1.560 53.179 54.840 -0.167 0.000 0.820 15 L CB 4.198 46.187 42.059 -0.117 0.000 1.334 15 L HN 0.741 8.745 8.230 -0.376 0.000 0.427 16 E N 1.705 121.839 120.200 -0.110 0.000 2.092 16 E HA 0.230 4.617 4.350 -0.106 -0.100 0.271 16 E C -0.938 175.622 176.600 -0.067 0.000 0.919 16 E CA -0.715 55.632 56.400 -0.090 0.000 0.760 16 E CB 0.621 30.280 29.700 -0.068 0.000 1.106 16 E HN 0.279 8.585 8.360 -0.089 0.000 0.408 17 V N 1.095 120.971 119.914 -0.064 0.000 3.182 17 V HA 0.606 4.702 4.120 -0.039 0.000 0.308 17 V C -1.805 174.266 176.094 -0.037 0.000 1.240 17 V CA -3.051 59.221 62.300 -0.046 0.000 1.063 17 V CB 3.820 35.615 31.823 -0.048 0.000 1.076 17 V HN 0.858 8.890 8.190 -0.074 0.114 0.446 18 E N -0.933 119.250 120.200 -0.028 0.000 2.249 18 E HA 0.537 4.873 4.350 -0.024 0.000 0.263 18 E C -0.494 176.093 176.600 -0.022 0.000 0.950 18 E CA -3.226 53.160 56.400 -0.023 0.000 0.827 18 E CB 1.264 30.952 29.700 -0.019 0.000 1.220 18 E HN -0.350 8.290 8.360 -0.026 -0.296 0.411 19 P HA -0.019 4.387 4.420 -0.024 0.000 0.225 19 P C -0.019 177.270 177.300 -0.017 0.000 1.156 19 P CA 2.108 65.195 63.100 -0.021 0.000 0.787 19 P CB 0.483 32.170 31.700 -0.022 0.000 0.802 20 S N -3.958 111.732 115.700 -0.016 0.000 2.603 20 S HA -0.114 4.346 4.470 -0.017 0.000 0.220 20 S C -0.713 173.882 174.600 -0.008 0.000 0.967 20 S CA 0.663 58.854 58.200 -0.014 0.000 0.920 20 S CB -0.360 62.832 63.200 -0.014 0.000 0.773 20 S HN -0.158 8.113 8.310 -0.016 0.029 0.529 21 D N 2.486 122.882 120.400 -0.007 0.000 2.382 21 D HA 0.017 4.655 4.640 -0.004 0.000 0.245 21 D C -0.432 175.874 176.300 0.010 0.000 1.120 21 D CA 0.916 54.914 54.000 -0.003 0.000 0.890 21 D CB 0.903 41.697 40.800 -0.009 0.000 1.201 21 D HN -0.712 7.462 8.370 -0.011 0.190 0.433 22 T N -2.513 112.049 114.554 0.014 0.000 2.882 22 T HA 0.252 4.757 4.350 0.045 -0.129 0.287 22 T C 1.298 176.018 174.700 0.034 0.000 1.014 22 T CA -1.249 60.870 62.100 0.031 0.000 1.049 22 T CB 2.260 71.142 68.868 0.024 0.000 1.001 22 T HN -0.217 8.028 8.240 0.007 0.000 0.525 23 I N 0.822 121.425 120.570 0.056 0.000 2.264 23 I HA -0.421 3.758 4.170 0.015 0.000 0.248 23 I C 1.625 177.750 176.117 0.014 0.000 1.111 23 I CA 1.664 62.982 61.300 0.030 0.000 1.382 23 I CB -1.627 36.395 38.000 0.036 0.000 1.060 23 I HN 0.519 8.782 8.210 0.088 0.000 0.418 24 E N -0.379 119.833 120.200 0.019 0.000 2.118 24 E HA -0.453 3.902 4.350 0.009 0.000 0.195 24 E C 1.850 178.453 176.600 0.005 0.000 0.992 24 E CA 3.536 59.943 56.400 0.011 0.000 0.804 24 E CB -0.392 29.317 29.700 0.014 0.000 0.741 24 E HN -0.313 8.053 8.360 0.030 0.012 0.458 25 N N -0.882 117.820 118.700 0.005 0.000 2.270 25 N HA -0.207 4.532 4.740 -0.003 0.000 0.181 25 N C 1.818 177.324 175.510 -0.007 0.000 1.016 25 N CA 2.930 55.979 53.050 -0.002 0.000 0.870 25 N CB -0.380 38.106 38.487 -0.002 0.000 0.979 25 N HN -0.683 7.585 8.380 0.009 0.118 0.431 26 V N -0.356 119.554 119.914 -0.007 0.000 2.379 26 V HA -0.554 3.553 4.120 -0.021 0.000 0.245 26 V C 1.506 177.592 176.094 -0.013 0.000 1.044 26 V CA 4.006 66.297 62.300 -0.015 0.000 1.036 26 V CB -0.108 31.706 31.823 -0.016 0.000 0.664 26 V HN -0.253 7.807 8.190 -0.002 0.129 0.453 27 K N -0.423 119.972 120.400 -0.008 0.000 2.057 27 K HA -0.249 4.200 4.320 -0.006 -0.133 0.207 27 K C 2.383 178.979 176.600 -0.006 0.000 1.049 27 K CA 3.428 59.712 56.287 -0.006 0.000 0.931 27 K CB -0.242 32.257 32.500 -0.002 0.000 0.714 27 K HN -0.058 8.189 8.250 -0.005 0.000 0.440 28 A N -0.984 121.832 122.820 -0.006 0.000 1.972 28 A HA -0.184 4.133 4.320 -0.005 0.000 0.219 28 A C 1.966 179.544 177.584 -0.010 0.000 1.169 28 A CA 2.960 54.993 52.037 -0.006 0.000 0.635 28 A CB -0.622 18.375 19.000 -0.005 0.000 0.810 28 A HN -0.221 7.926 8.150 -0.005 0.000 0.446 29 K N -1.237 119.155 120.400 -0.014 0.000 2.097 29 K HA -0.279 4.030 4.320 -0.019 0.000 0.205 29 K C 2.507 179.095 176.600 -0.019 0.000 1.050 29 K CA 3.077 59.352 56.287 -0.019 0.000 0.938 29 K CB -0.101 32.383 32.500 -0.027 0.000 0.718 29 K HN -0.643 7.481 8.250 -0.014 0.118 0.442 30 I N -0.178 120.383 120.570 -0.016 0.000 2.315 30 I HA -0.523 3.637 4.170 -0.017 0.000 0.248 30 I C 1.363 177.474 176.117 -0.009 0.000 1.117 30 I CA 3.823 65.115 61.300 -0.013 0.000 1.404 30 I CB -0.355 37.640 38.000 -0.009 0.000 1.071 30 I HN -0.281 7.830 8.210 -0.015 0.090 0.419 31 Q N 1.424 121.220 119.800 -0.007 0.000 2.050 31 Q HA -0.429 3.987 4.340 -0.003 -0.078 0.202 31 Q C 2.178 178.174 176.000 -0.006 0.000 0.980 31 Q CA 3.385 59.185 55.803 -0.005 0.000 0.840 31 Q CB -0.185 28.551 28.738 -0.004 0.000 0.898 31 Q HN -0.150 8.039 8.270 -0.007 0.076 0.424 32 D N -2.230 118.165 120.400 -0.008 0.000 2.221 32 D HA -0.227 4.409 4.640 -0.007 0.000 0.204 32 D C 1.549 177.844 176.300 -0.009 0.000 0.982 32 D CA 2.699 56.694 54.000 -0.009 0.000 0.857 32 D CB -0.120 40.673 40.800 -0.011 0.000 0.934 32 D HN -0.452 7.913 8.370 -0.009 0.000 0.475 33 K N -2.388 118.005 120.400 -0.011 0.000 2.067 33 K HA -0.098 4.216 4.320 -0.011 0.000 0.203 33 K C 0.730 177.327 176.600 -0.006 0.000 1.048 33 K CA 1.596 57.877 56.287 -0.011 0.000 0.954 33 K CB 0.729 33.220 32.500 -0.015 0.000 0.737 33 K HN -0.677 7.420 8.250 -0.012 0.146 0.444 34 E N -2.400 117.798 120.200 -0.005 0.000 3.700 34 E HA 0.158 4.507 4.350 -0.001 0.000 0.357 34 E C 0.315 176.914 176.600 -0.002 0.000 0.577 34 E CA -0.687 55.712 56.400 -0.002 0.000 1.888 34 E CB 1.398 31.098 29.700 -0.001 0.000 2.230 34 E HN 0.171 8.528 8.360 -0.006 0.000 0.479 35 G N -1.442 107.357 108.800 -0.001 0.000 5.103 35 G HA2 0.095 4.055 3.960 -0.001 0.000 0.233 35 G HA3 0.095 4.055 3.960 0.000 0.000 0.233 35 G C -1.158 173.742 174.900 0.000 0.000 0.910 35 G CA -0.012 45.088 45.100 -0.000 0.000 0.763 35 G HN 0.003 8.293 8.290 0.000 0.000 0.290 36 I N 2.390 122.960 120.570 0.001 0.000 2.396 36 I HA 0.242 4.413 4.170 0.002 0.000 0.292 36 I C -1.845 174.273 176.117 0.001 0.000 0.999 36 I CA -3.682 57.619 61.300 0.002 0.000 1.310 36 I CB 1.286 39.288 38.000 0.003 0.000 1.404 36 I HN -0.549 7.661 8.210 0.000 0.000 0.496 37 P HA 0.206 4.627 4.420 0.001 0.000 0.276 37 P C -1.027 176.274 177.300 0.002 0.000 1.230 37 P CA -1.995 61.106 63.100 0.002 0.000 0.776 37 P CB -0.473 31.228 31.700 0.002 0.000 0.888 38 P HA -0.220 4.201 4.420 0.001 0.000 0.220 38 P C 1.181 178.482 177.300 0.003 0.000 1.148 38 P CA 2.446 65.547 63.100 0.002 0.000 0.803 38 P CB 0.145 31.846 31.700 0.001 0.000 0.782 39 D N -2.597 117.805 120.400 0.003 0.000 2.264 39 D HA -0.189 4.454 4.640 0.005 0.000 0.208 39 D C 0.582 176.885 176.300 0.005 0.000 0.966 39 D CA 2.579 56.581 54.000 0.004 0.000 0.864 39 D CB -0.363 40.439 40.800 0.004 0.000 0.933 39 D HN 0.331 8.677 8.370 0.003 0.026 0.499 40 Q N -4.297 115.505 119.800 0.004 0.000 2.282 40 Q HA 0.178 4.521 4.340 0.005 0.000 0.206 40 Q C -0.338 175.666 176.000 0.006 0.000 0.878 40 Q CA -1.178 54.628 55.803 0.005 0.000 0.944 40 Q CB 0.368 29.109 28.738 0.005 0.000 1.100 40 Q HN -0.545 7.579 8.270 0.004 0.148 0.509 41 Q N 0.514 120.317 119.800 0.005 0.000 2.243 41 Q HA 0.366 4.830 4.340 0.008 -0.118 0.252 41 Q C -0.876 175.127 176.000 0.006 0.000 0.909 41 Q CA 0.064 55.871 55.803 0.006 0.000 0.922 41 Q CB 2.313 31.053 28.738 0.004 0.000 1.215 41 Q HN -0.626 7.456 8.270 0.004 0.191 0.427 42 R N 2.201 122.706 120.500 0.009 0.000 2.532 42 R HA 0.372 4.711 4.340 -0.001 0.000 0.297 42 R C -2.034 174.272 176.300 0.010 0.000 0.984 42 R CA -1.176 54.928 56.100 0.006 0.000 0.884 42 R CB 3.608 33.913 30.300 0.009 0.000 1.182 42 R HN 0.227 8.505 8.270 0.013 0.000 0.442 43 L N 4.518 125.737 121.223 -0.007 0.000 2.282 43 L HA 0.690 5.233 4.340 0.037 -0.181 0.288 43 L C -1.427 175.440 176.870 -0.005 0.000 1.033 43 L CA -0.950 53.891 54.840 0.001 0.000 0.807 43 L CB 2.391 44.429 42.059 -0.035 0.000 1.209 43 L HN 0.531 8.748 8.230 -0.023 0.000 0.423 44 I N 2.954 123.563 120.570 0.065 0.000 2.509 44 I HA 0.433 4.739 4.170 -0.001 -0.137 0.293 44 I C -1.964 174.249 176.117 0.161 0.000 1.020 44 I CA -1.252 60.080 61.300 0.052 0.000 1.088 44 I CB 3.560 41.572 38.000 0.019 0.000 1.267 44 I HN 0.733 8.910 8.210 0.119 0.104 0.430 45 F N 6.796 126.707 119.950 -0.065 0.000 2.581 45 F HA 0.523 5.082 4.527 0.054 0.000 0.311 45 F C -1.183 174.601 175.800 -0.026 0.000 1.113 45 F CA -1.179 56.813 58.000 -0.014 0.000 0.935 45 F CB 4.416 43.401 39.000 -0.026 0.000 1.232 45 F HN 0.767 9.022 8.300 0.108 0.111 0.445 46 A N 7.344 129.717 122.820 -0.745 0.000 2.774 46 A HA -0.402 3.642 4.320 -0.459 0.000 0.290 46 A C -0.099 177.376 177.584 -0.182 0.000 1.484 46 A CA 1.314 53.086 52.037 -0.443 0.000 0.863 46 A CB -2.012 16.798 19.000 -0.317 0.000 0.989 46 A HN 0.885 8.384 8.150 -1.084 0.000 0.554 47 G N -5.896 102.800 108.800 -0.174 0.000 2.179 47 G HA2 -0.463 3.420 3.960 -0.129 0.000 0.260 47 G HA3 -0.463 3.442 3.960 -0.091 0.000 0.260 47 G C -0.519 174.360 174.900 -0.035 0.000 0.977 47 G CA 0.088 45.125 45.100 -0.104 0.000 0.641 47 G HN 0.090 8.201 8.290 -0.234 0.039 0.533 48 K N 1.420 121.825 120.400 0.008 0.000 2.274 48 K HA 0.231 4.575 4.320 0.040 0.000 0.262 48 K C -1.187 175.413 176.600 0.001 0.000 0.961 48 K CA -1.348 54.968 56.287 0.049 0.000 0.833 48 K CB 1.812 34.397 32.500 0.141 0.000 1.102 48 K HN 0.209 8.258 8.250 0.010 0.208 0.436 49 Q N 5.814 125.607 119.800 -0.013 0.000 2.304 49 Q HA 0.010 4.440 4.340 -0.063 -0.128 0.260 49 Q C -0.684 175.223 176.000 -0.155 0.000 0.965 49 Q CA 0.002 55.771 55.803 -0.058 0.000 0.898 49 Q CB 0.765 29.493 28.738 -0.017 0.000 1.196 49 Q HN 0.382 8.660 8.270 0.013 0.000 0.402 50 L N 6.683 127.728 121.223 -0.297 0.000 2.349 50 L HA -0.016 3.645 4.340 -1.131 0.000 0.275 50 L C -0.554 176.246 176.870 -0.117 0.000 1.115 50 L CA 0.033 54.532 54.840 -0.568 0.000 0.820 50 L CB 0.436 42.121 42.059 -0.623 0.000 1.135 50 L HN 0.438 8.539 8.230 -0.215 0.000 0.445 51 E N 2.510 122.783 120.200 0.121 0.000 2.227 51 E HA 0.116 4.507 4.350 0.068 0.000 0.282 51 E C 0.804 177.473 176.600 0.114 0.000 1.015 51 E CA -0.886 55.590 56.400 0.128 0.000 0.823 51 E CB 1.361 31.167 29.700 0.177 0.000 1.081 51 E HN 0.706 9.314 8.360 0.413 0.000 0.396 52 D N 5.507 125.944 120.400 0.061 0.000 2.239 52 D HA -0.312 4.422 4.640 0.043 -0.068 0.202 52 D C 1.472 177.807 176.300 0.058 0.000 0.993 52 D CA 3.088 57.118 54.000 0.049 0.000 0.874 52 D CB -0.354 40.464 40.800 0.030 0.000 0.922 52 D HN 0.535 8.932 8.370 0.045 0.000 0.464 53 G N -3.395 105.443 108.800 0.063 0.000 2.813 53 G HA2 -0.083 3.897 3.960 0.035 0.000 0.209 53 G HA3 -0.083 3.900 3.960 0.039 0.000 0.209 53 G C -0.238 174.695 174.900 0.054 0.000 1.150 53 G CA -0.231 44.898 45.100 0.047 0.000 0.785 53 G HN 0.083 8.375 8.290 0.068 0.039 0.535 54 R N -0.068 120.497 120.500 0.108 0.000 2.573 54 R HA 0.350 4.690 4.340 0.000 0.000 0.272 54 R C -0.558 175.820 176.300 0.130 0.000 1.009 54 R CA -2.105 54.050 56.100 0.092 0.000 1.059 54 R CB 1.910 32.315 30.300 0.174 0.000 1.112 54 R HN -0.134 8.025 8.270 0.148 0.200 0.517 55 T N -3.344 111.235 114.554 0.041 0.000 2.944 55 T HA 0.576 5.087 4.350 0.074 -0.116 0.284 55 T C 1.235 176.002 174.700 0.111 0.000 1.010 55 T CA -2.037 60.098 62.100 0.057 0.000 1.025 55 T CB 2.941 71.807 68.868 -0.003 0.000 1.079 55 T HN 0.440 9.078 8.240 -0.055 -0.431 0.516 56 L N 0.225 121.501 121.223 0.089 0.000 2.043 56 L HA -0.479 3.956 4.340 0.158 0.000 0.212 56 L C 2.131 179.021 176.870 0.032 0.000 1.075 56 L CA 3.542 58.431 54.840 0.083 0.000 0.752 56 L CB -0.365 41.693 42.059 -0.001 0.000 0.891 56 L HN 0.433 8.693 8.230 0.051 0.000 0.432 57 S N -1.972 113.717 115.700 -0.018 0.000 2.383 57 S HA -0.354 4.089 4.470 -0.045 0.000 0.229 57 S C 2.084 176.625 174.600 -0.098 0.000 1.030 57 S CA 3.539 61.709 58.200 -0.050 0.000 1.002 57 S CB -0.278 62.895 63.200 -0.046 0.000 0.829 57 S HN -0.007 8.291 8.310 -0.013 0.003 0.467 58 D N 0.742 121.036 120.400 -0.177 0.000 2.221 58 D HA -0.216 4.270 4.640 -0.257 0.000 0.204 58 D C 0.901 176.910 176.300 -0.485 0.000 0.982 58 D CA 2.400 56.177 54.000 -0.371 0.000 0.857 58 D CB -0.103 40.367 40.800 -0.550 0.000 0.934 58 D HN -0.419 7.758 8.370 -0.135 0.112 0.475 59 Y N -3.845 116.413 120.300 -0.070 0.000 2.625 59 Y HA 0.016 4.555 4.550 -0.017 0.000 0.285 59 Y C -0.873 174.948 175.900 -0.131 0.000 1.168 59 Y CA -1.008 57.043 58.100 -0.082 0.000 1.250 59 Y CB -0.545 37.834 38.460 -0.135 0.000 1.130 59 Y HN -0.674 7.407 8.280 -0.080 0.150 0.526 60 N N -2.741 115.951 118.700 -0.013 0.000 2.708 60 N HA -0.451 4.278 4.740 -0.019 0.000 0.249 60 N C -1.253 174.203 175.510 -0.091 0.000 1.097 60 N CA 1.626 54.667 53.050 -0.015 0.000 0.710 60 N CB -0.984 37.537 38.487 0.057 0.000 1.032 60 N HN -0.184 7.983 8.380 -0.053 0.182 0.551 61 I N -0.486 119.970 120.570 -0.189 0.000 2.363 61 I HA -0.167 3.701 4.170 -0.504 0.000 0.292 61 I C -0.641 175.402 176.117 -0.124 0.000 1.075 61 I CA 0.953 62.059 61.300 -0.323 0.000 1.333 61 I CB -0.627 37.148 38.000 -0.375 0.000 1.415 61 I HN -0.692 7.416 8.210 -0.122 0.029 0.502 62 Q N 7.085 126.852 119.800 -0.054 0.000 2.252 62 Q HA 0.370 4.702 4.340 -0.014 0.000 0.256 62 Q C -0.496 175.517 176.000 0.021 0.000 1.020 62 Q CA -1.889 53.913 55.803 -0.002 0.000 0.913 62 Q CB 4.286 33.041 28.738 0.030 0.000 1.286 62 Q HN -0.313 7.935 8.270 -0.036 0.000 0.480 63 K N -1.289 119.127 120.400 0.027 0.000 2.542 63 K HA -0.390 4.050 4.320 0.019 -0.108 0.276 63 K C 0.413 177.073 176.600 0.099 0.000 0.963 63 K CA 1.436 57.748 56.287 0.042 0.000 0.975 63 K CB -0.018 32.504 32.500 0.037 0.000 0.901 63 K HN 0.294 8.555 8.250 0.020 0.000 0.506 64 E N -3.230 117.058 120.200 0.147 0.000 3.170 64 E HA -0.470 4.197 4.350 0.528 0.000 0.284 64 E C -0.719 176.061 176.600 0.299 0.000 0.967 64 E CA 1.303 57.888 56.400 0.309 0.000 0.919 64 E CB -1.773 28.059 29.700 0.220 0.000 1.469 64 E HN 0.490 8.905 8.360 0.091 0.000 0.444 65 S N -1.177 114.657 115.700 0.223 0.000 2.564 65 S HA -0.046 4.601 4.470 0.296 0.000 0.278 65 S C -0.551 174.243 174.600 0.322 0.000 1.333 65 S CA 1.700 60.055 58.200 0.258 0.000 1.048 65 S CB 1.273 64.539 63.200 0.111 0.000 0.900 65 S HN -0.647 7.701 8.310 0.149 0.052 0.505 66 T N 6.266 121.040 114.554 0.367 0.000 2.801 66 T HA 0.367 5.047 4.350 0.261 -0.173 0.306 66 T C -0.498 174.396 174.700 0.324 0.000 1.020 66 T CA 0.079 62.339 62.100 0.266 0.000 0.948 66 T CB 0.198 69.151 68.868 0.142 0.000 0.962 66 T HN 0.168 8.670 8.240 0.436 0.000 0.465 67 L N 6.880 128.257 121.223 0.256 0.000 2.358 67 L HA 0.279 5.039 4.340 0.555 -0.087 0.268 67 L C -1.321 175.616 176.870 0.113 0.000 1.032 67 L CA -0.955 54.076 54.840 0.318 0.000 0.805 67 L CB 2.514 44.698 42.059 0.208 0.000 1.253 67 L HN 0.865 9.208 8.230 0.189 0.000 0.452 68 H N -0.978 118.142 119.070 0.083 0.000 2.457 68 H HA 0.575 5.317 4.556 0.043 -0.160 0.335 68 H C -0.947 174.398 175.328 0.028 0.000 1.115 68 H CA -0.613 55.459 56.048 0.041 0.000 1.219 68 H CB 2.016 31.787 29.762 0.016 0.000 1.471 68 H HN 0.598 9.135 8.280 0.428 0.000 0.491 69 L N 4.246 125.522 121.223 0.088 0.000 2.307 69 L HA 0.887 5.491 4.340 0.054 -0.232 0.284 69 L C -1.751 175.151 176.870 0.053 0.000 1.023 69 L CA -1.268 53.605 54.840 0.055 0.000 0.810 69 L CB 2.577 44.651 42.059 0.026 0.000 1.231 69 L HN 0.365 8.622 8.230 0.045 0.000 0.423 70 V N 6.083 126.022 119.914 0.041 0.000 3.001 70 V HA 0.288 4.429 4.120 0.034 0.000 0.314 70 V C -1.549 174.557 176.094 0.020 0.000 1.099 70 V CA -1.769 60.550 62.300 0.032 0.000 0.989 70 V CB 4.123 35.964 31.823 0.030 0.000 1.040 70 V HN 0.609 8.713 8.190 0.036 0.108 0.434 71 L N 2.315 123.547 121.223 0.016 0.000 2.265 71 L HA 0.319 4.845 4.340 0.011 -0.180 0.288 71 L C 0.090 176.966 176.870 0.009 0.000 1.058 71 L CA -0.947 53.900 54.840 0.011 0.000 0.809 71 L CB 0.620 42.685 42.059 0.010 0.000 1.179 71 L HN 0.232 8.472 8.230 0.017 0.000 0.429 72 R N 6.710 127.214 120.500 0.008 0.000 3.657 72 R HA 0.023 4.367 4.340 0.007 0.000 0.220 72 R C -1.319 174.984 176.300 0.006 0.000 1.548 72 R CA -1.202 54.903 56.100 0.007 0.000 1.465 72 R CB -1.094 29.210 30.300 0.006 0.000 1.330 72 R HN 0.807 8.942 8.270 0.008 0.140 0.707 73 L N 2.859 124.085 121.223 0.006 0.000 2.500 73 L HA -0.054 4.492 4.340 0.005 -0.203 0.272 73 L C 0.254 177.126 176.870 0.004 0.000 1.149 73 L CA 0.547 55.390 54.840 0.005 0.000 0.897 73 L CB 0.029 42.091 42.059 0.005 0.000 1.178 73 L HN -0.580 7.608 8.230 0.006 0.046 0.473 74 R N 3.241 123.743 120.500 0.004 0.000 2.732 74 R HA 0.203 4.546 4.340 0.004 0.000 0.278 74 R C 0.897 177.199 176.300 0.004 0.000 0.976 74 R CA -0.422 55.680 56.100 0.004 0.000 0.963 74 R CB 2.049 32.352 30.300 0.004 0.000 1.150 74 R HN 0.285 8.558 8.270 0.004 0.000 0.478 75 G N 4.239 113.041 108.800 0.003 0.000 3.879 75 G HA2 -0.443 3.519 3.960 0.003 0.000 0.318 75 G HA3 -0.443 3.519 3.960 0.003 0.000 0.318 75 G C 0.346 175.248 174.900 0.003 0.000 1.344 75 G CA 0.136 45.238 45.100 0.003 0.000 1.024 75 G HN 0.484 8.776 8.290 0.003 0.000 0.681 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.292 8.290 0.003 0.000 0.925