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 2kwu_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 4.506 4.480 0.044 0.000 0.000 1 M C 0.000 176.331 176.300 0.051 0.000 0.000 1 M CA 0.000 55.322 55.300 0.037 0.000 0.000 1 M CB 0.000 32.611 32.600 0.018 0.000 0.000 2 Q N -0.064 119.789 119.800 0.088 0.000 2.613 2 Q HA 0.366 4.902 4.340 0.062 -0.159 0.231 2 Q C -1.472 174.660 176.000 0.219 0.000 0.879 2 Q CA -0.254 55.612 55.803 0.104 0.000 1.083 2 Q CB 2.623 31.403 28.738 0.071 0.000 1.588 2 Q HN 0.223 8.554 8.270 0.101 0.000 0.500 3 I N -2.881 117.788 120.570 0.166 0.000 2.945 3 I HA 0.193 4.618 4.170 0.270 -0.094 0.292 3 I C -1.916 174.425 176.117 0.373 0.000 1.093 3 I CA -1.462 59.981 61.300 0.237 0.000 1.336 3 I CB 1.282 39.332 38.000 0.083 0.000 1.435 3 I HN -0.231 8.031 8.210 0.087 0.000 0.593 4 F N 0.673 120.603 119.950 -0.032 0.000 2.366 4 F HA 0.577 5.260 4.527 -0.029 -0.173 0.357 4 F C 0.272 176.036 175.800 -0.059 0.000 1.107 4 F CA -2.719 55.258 58.000 -0.037 0.000 1.208 4 F CB -0.778 38.202 39.000 -0.033 0.000 1.464 4 F HN 0.353 8.871 8.300 0.364 0.000 0.501 5 V N 4.953 124.905 119.914 0.064 0.000 2.397 5 V HA -0.207 4.053 4.120 0.002 -0.139 0.262 5 V C -1.372 174.720 176.094 -0.004 0.000 1.047 5 V CA 0.025 62.335 62.300 0.016 0.000 1.003 5 V CB -0.164 31.669 31.823 0.017 0.000 1.037 5 V HN 0.480 8.688 8.190 0.031 0.000 0.480 6 K N 9.617 129.994 120.400 -0.039 0.000 2.349 6 K HA 0.342 4.896 4.320 0.016 -0.224 0.288 6 K C -0.546 176.094 176.600 0.067 0.000 1.058 6 K CA -0.480 55.811 56.287 0.007 0.000 0.953 6 K CB 1.012 33.503 32.500 -0.014 0.000 0.997 6 K HN 0.483 8.550 8.250 -0.137 0.102 0.477 7 T N 5.549 120.135 114.554 0.053 0.000 2.788 7 T HA 0.062 4.449 4.350 0.062 0.000 0.280 7 T C 1.290 176.030 174.700 0.066 0.000 0.984 7 T CA -1.782 60.351 62.100 0.054 0.000 0.972 7 T CB 1.111 69.996 68.868 0.028 0.000 1.039 7 T HN 0.668 8.823 8.240 0.033 0.105 0.530 8 L N 1.143 122.397 121.223 0.052 0.000 2.784 8 L HA -0.067 4.304 4.340 0.051 0.000 0.247 8 L C 0.538 177.428 176.870 0.034 0.000 1.162 8 L CA 1.886 56.752 54.840 0.043 0.000 0.881 8 L CB -0.796 41.282 42.059 0.031 0.000 1.032 8 L HN 0.628 8.885 8.230 0.044 0.000 0.446 9 T N -9.086 105.488 114.554 0.034 0.000 3.087 9 T HA 0.072 4.436 4.350 0.023 0.000 0.283 9 T C 1.160 175.877 174.700 0.029 0.000 0.956 9 T CA -0.657 61.459 62.100 0.026 0.000 0.894 9 T CB 1.177 70.056 68.868 0.017 0.000 1.160 9 T HN -0.576 7.562 8.240 0.039 0.125 0.532 10 G N 1.879 110.704 108.800 0.043 0.000 2.195 10 G HA2 -0.441 3.559 3.960 0.066 0.000 0.246 10 G HA3 -0.441 3.543 3.960 0.040 0.000 0.246 10 G C -1.017 173.905 174.900 0.036 0.000 0.984 10 G CA 0.034 45.162 45.100 0.047 0.000 0.633 10 G HN -0.077 8.245 8.290 0.053 0.000 0.525 11 K N 1.141 121.555 120.400 0.023 0.000 2.168 11 K HA 0.055 4.376 4.320 0.002 0.000 0.258 11 K C -1.520 175.079 176.600 -0.002 0.000 1.010 11 K CA -0.042 56.248 56.287 0.005 0.000 0.929 11 K CB 1.320 33.818 32.500 -0.003 0.000 0.998 11 K HN -0.581 7.608 8.250 0.024 0.075 0.479 12 T N 5.881 120.415 114.554 -0.033 0.000 2.892 12 T HA 0.349 4.850 4.350 -0.028 -0.168 0.311 12 T C -0.531 174.087 174.700 -0.136 0.000 1.033 12 T CA -0.561 61.502 62.100 -0.062 0.000 0.991 12 T CB 0.654 69.495 68.868 -0.045 0.000 0.981 12 T HN 0.104 8.317 8.240 -0.046 0.000 0.457 13 I N 8.040 128.551 120.570 -0.099 0.000 2.634 13 I HA -0.029 4.071 4.170 -0.116 0.000 0.284 13 I C -1.304 174.707 176.117 -0.177 0.000 1.124 13 I CA 0.984 62.217 61.300 -0.111 0.000 1.417 13 I CB 0.824 38.791 38.000 -0.055 0.000 1.396 13 I HN 0.590 8.767 8.210 -0.055 0.000 0.571 14 T N 7.586 122.017 114.554 -0.206 0.000 2.949 14 T HA 0.968 5.486 4.350 -0.207 -0.293 0.300 14 T C -1.540 173.087 174.700 -0.122 0.000 0.988 14 T CA -1.306 60.643 62.100 -0.251 0.000 0.993 14 T CB 1.106 69.663 68.868 -0.518 0.000 0.984 14 T HN -0.109 8.032 8.240 -0.164 0.000 0.442 15 L N 0.039 121.229 121.223 -0.055 0.000 2.466 15 L HA 0.598 4.919 4.340 -0.032 0.000 0.258 15 L C -2.039 174.831 176.870 -0.001 0.000 0.973 15 L CA -1.954 52.870 54.840 -0.027 0.000 0.826 15 L CB 3.394 45.439 42.059 -0.025 0.000 1.372 15 L HN -0.337 7.875 8.230 -0.030 0.000 0.409 16 E N 1.120 121.320 120.200 -0.001 0.000 2.331 16 E HA 0.340 4.915 4.350 0.019 -0.215 0.272 16 E C -0.003 176.599 176.600 0.003 0.000 1.036 16 E CA -0.071 56.333 56.400 0.007 0.000 0.864 16 E CB 0.519 30.221 29.700 0.004 0.000 1.035 16 E HN 0.257 8.613 8.360 -0.007 0.000 0.408 17 V N -3.043 116.874 119.914 0.004 0.000 3.202 17 V HA 0.897 5.173 4.120 -0.006 -0.160 0.306 17 V C -0.890 175.200 176.094 -0.008 0.000 1.283 17 V CA -2.933 59.365 62.300 -0.004 0.000 1.065 17 V CB 4.300 36.119 31.823 -0.007 0.000 1.079 17 V HN -0.332 7.864 8.190 0.010 0.000 0.448 18 E N -1.150 119.041 120.200 -0.015 0.000 2.429 18 E HA 0.423 4.764 4.350 -0.016 0.000 0.276 18 E C -1.762 174.821 176.600 -0.027 0.000 0.953 18 E CA -3.351 53.038 56.400 -0.018 0.000 0.787 18 E CB 2.451 32.142 29.700 -0.015 0.000 1.307 18 E HN -0.088 8.431 8.360 -0.017 -0.169 0.458 19 P HA -0.029 4.362 4.420 -0.048 0.000 0.244 19 P C -1.082 176.193 177.300 -0.042 0.000 1.211 19 P CA 1.361 64.438 63.100 -0.039 0.000 0.760 19 P CB 0.050 31.730 31.700 -0.033 0.000 0.961 20 S N -5.705 109.975 115.700 -0.034 0.000 2.578 20 S HA 0.089 4.537 4.470 -0.038 0.000 0.228 20 S C -0.340 174.241 174.600 -0.031 0.000 1.022 20 S CA -0.756 57.425 58.200 -0.032 0.000 0.967 20 S CB 1.022 64.208 63.200 -0.024 0.000 0.914 20 S HN -0.226 7.946 8.310 -0.028 0.122 0.515 21 D N 2.804 123.186 120.400 -0.029 0.000 2.433 21 D HA 0.154 4.781 4.640 -0.021 0.000 0.255 21 D C -1.295 174.985 176.300 -0.035 0.000 1.226 21 D CA 0.438 54.423 54.000 -0.025 0.000 1.015 21 D CB 1.379 42.168 40.800 -0.019 0.000 1.091 21 D HN -0.304 7.916 8.370 -0.029 0.133 0.527 22 T N -2.937 111.602 114.554 -0.026 0.000 2.887 22 T HA 0.269 4.732 4.350 -0.049 -0.143 0.292 22 T C 0.674 175.371 174.700 -0.004 0.000 1.087 22 T CA -2.623 59.460 62.100 -0.028 0.000 1.009 22 T CB 2.579 71.432 68.868 -0.025 0.000 1.203 22 T HN -0.203 8.027 8.240 -0.017 0.000 0.518 23 I N 1.261 121.840 120.570 0.015 0.000 2.756 23 I HA -0.244 3.960 4.170 0.056 0.000 0.262 23 I C 1.238 177.378 176.117 0.038 0.000 1.225 23 I CA 1.853 63.185 61.300 0.054 0.000 1.472 23 I CB -0.653 37.415 38.000 0.113 0.000 1.094 23 I HN 0.577 8.788 8.210 0.001 0.000 0.454 24 E N -1.463 118.751 120.200 0.023 0.000 2.385 24 E HA -0.165 4.199 4.350 0.024 0.000 0.194 24 E C 1.586 178.193 176.600 0.012 0.000 1.013 24 E CA 1.871 58.282 56.400 0.018 0.000 0.866 24 E CB -0.350 29.358 29.700 0.014 0.000 0.832 24 E HN -0.602 7.736 8.360 0.015 0.031 0.500 25 N N 0.566 119.270 118.700 0.007 0.000 2.300 25 N HA -0.109 4.632 4.740 0.001 0.000 0.179 25 N C 1.979 177.491 175.510 0.004 0.000 1.016 25 N CA 2.736 55.788 53.050 0.002 0.000 0.876 25 N CB -0.143 38.342 38.487 -0.004 0.000 0.979 25 N HN -0.230 7.988 8.380 0.005 0.165 0.432 26 V N 0.517 120.437 119.914 0.009 0.000 2.427 26 V HA -0.488 3.635 4.120 0.005 0.000 0.248 26 V C 1.479 177.581 176.094 0.013 0.000 1.051 26 V CA 4.652 66.959 62.300 0.011 0.000 1.048 26 V CB -0.354 31.479 31.823 0.016 0.000 0.666 26 V HN -0.288 7.909 8.190 0.012 0.000 0.456 27 K N -0.657 119.754 120.400 0.018 0.000 2.148 27 K HA -0.193 4.335 4.320 0.019 -0.197 0.204 27 K C 2.167 178.773 176.600 0.011 0.000 1.050 27 K CA 3.008 59.305 56.287 0.017 0.000 0.942 27 K CB -0.358 32.155 32.500 0.022 0.000 0.724 27 K HN -0.755 7.508 8.250 0.021 0.000 0.446 28 A N -1.522 121.303 122.820 0.008 0.000 2.014 28 A HA -0.118 4.204 4.320 0.004 0.000 0.218 28 A C 0.888 178.472 177.584 0.001 0.000 1.163 28 A CA 2.257 54.297 52.037 0.004 0.000 0.652 28 A CB -0.463 18.538 19.000 0.003 0.000 0.808 28 A HN -0.449 7.586 8.150 0.009 0.120 0.449 29 K N -2.526 117.874 120.400 -0.000 0.000 2.116 29 K HA -0.170 4.147 4.320 -0.006 0.000 0.203 29 K C 2.125 178.721 176.600 -0.006 0.000 1.052 29 K CA 2.617 58.901 56.287 -0.004 0.000 0.952 29 K CB 0.200 32.697 32.500 -0.005 0.000 0.729 29 K HN -0.443 7.716 8.250 0.002 0.092 0.446 30 I N -0.064 120.506 120.570 -0.001 0.000 2.394 30 I HA -0.484 3.681 4.170 -0.007 0.000 0.251 30 I C 1.338 177.454 176.117 -0.001 0.000 1.136 30 I CA 3.745 65.044 61.300 -0.002 0.000 1.425 30 I CB -0.093 37.911 38.000 0.006 0.000 1.079 30 I HN 0.037 8.175 8.210 0.003 0.074 0.425 31 Q N -0.958 118.842 119.800 0.001 0.000 2.488 31 Q HA -0.293 4.228 4.340 0.001 -0.180 0.211 31 Q C 1.333 177.332 176.000 -0.003 0.000 0.967 31 Q CA 2.492 58.295 55.803 0.000 0.000 0.926 31 Q CB -0.363 28.377 28.738 0.002 0.000 0.992 31 Q HN 0.023 8.085 8.270 0.002 0.210 0.506 32 D N -0.736 119.661 120.400 -0.005 0.000 2.323 32 D HA -0.068 4.568 4.640 -0.007 0.000 0.218 32 D C 1.495 177.788 176.300 -0.011 0.000 0.973 32 D CA 2.280 56.275 54.000 -0.008 0.000 0.890 32 D CB 0.517 41.312 40.800 -0.009 0.000 1.011 32 D HN -0.501 7.650 8.370 -0.005 0.216 0.499 33 K N -1.837 118.554 120.400 -0.014 0.000 2.167 33 K HA -0.008 4.299 4.320 -0.022 0.000 0.203 33 K C 1.224 177.814 176.600 -0.016 0.000 1.052 33 K CA 1.607 57.882 56.287 -0.020 0.000 0.956 33 K CB 0.832 33.316 32.500 -0.026 0.000 0.735 33 K HN -0.288 7.871 8.250 -0.012 0.083 0.451 34 E N -6.074 114.120 120.200 -0.010 0.000 2.603 34 E HA 0.191 4.536 4.350 -0.009 0.000 0.224 34 E C 0.180 176.778 176.600 -0.004 0.000 0.896 34 E CA -0.713 55.683 56.400 -0.007 0.000 1.224 34 E CB 2.477 32.174 29.700 -0.004 0.000 1.206 34 E HN -0.098 8.155 8.360 -0.008 0.102 0.576 35 G N 0.035 108.833 108.800 -0.003 0.000 2.153 35 G HA2 -0.375 3.794 3.960 -0.001 0.000 0.252 35 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.252 35 G C -0.243 174.658 174.900 0.002 0.000 0.994 35 G CA 0.898 45.998 45.100 -0.001 0.000 0.698 35 G HN -0.558 7.640 8.290 -0.004 0.090 0.521 36 I N 1.485 122.057 120.570 0.003 0.000 2.575 36 I HA 0.047 4.220 4.170 0.006 0.000 0.285 36 I C -1.751 174.370 176.117 0.007 0.000 1.085 36 I CA -2.685 58.619 61.300 0.006 0.000 1.403 36 I CB 0.746 38.751 38.000 0.009 0.000 1.409 36 I HN -0.764 7.409 8.210 0.002 0.038 0.557 37 P HA 0.214 4.639 4.420 0.007 0.000 0.276 37 P C -0.989 176.318 177.300 0.011 0.000 1.253 37 P CA -2.015 61.090 63.100 0.008 0.000 0.766 37 P CB -0.604 31.101 31.700 0.008 0.000 0.845 38 P HA -0.313 4.117 4.420 0.017 0.000 0.220 38 P C 0.619 177.929 177.300 0.016 0.000 1.144 38 P CA 2.163 65.272 63.100 0.015 0.000 0.800 38 P CB 0.230 31.938 31.700 0.013 0.000 0.772 39 D N -5.184 115.224 120.400 0.013 0.000 2.348 39 D HA -0.191 4.457 4.640 0.014 0.000 0.216 39 D C 0.904 177.212 176.300 0.014 0.000 0.970 39 D CA 2.009 56.017 54.000 0.013 0.000 0.889 39 D CB -0.116 40.690 40.800 0.010 0.000 0.912 39 D HN 0.249 8.582 8.370 0.011 0.044 0.524 40 Q N -3.601 116.207 119.800 0.014 0.000 2.245 40 Q HA 0.099 4.448 4.340 0.015 0.000 0.236 40 Q C 0.388 176.399 176.000 0.019 0.000 0.842 40 Q CA -0.259 55.553 55.803 0.015 0.000 0.945 40 Q CB 2.115 30.860 28.738 0.013 0.000 1.122 40 Q HN 0.089 8.189 8.270 0.014 0.178 0.506 41 Q N 1.969 121.782 119.800 0.021 0.000 2.361 41 Q HA -0.183 4.173 4.340 0.027 0.000 0.276 41 Q C -0.800 175.219 176.000 0.031 0.000 1.022 41 Q CA 1.384 57.203 55.803 0.026 0.000 0.898 41 Q CB 0.568 29.322 28.738 0.026 0.000 1.246 41 Q HN -0.574 7.598 8.270 0.019 0.109 0.410 42 R N 1.432 121.954 120.500 0.037 0.000 2.638 42 R HA 0.134 4.498 4.340 0.039 0.000 0.269 42 R C -1.323 175.009 176.300 0.053 0.000 1.393 42 R CA -0.866 55.258 56.100 0.040 0.000 1.531 42 R CB 0.387 30.707 30.300 0.032 0.000 1.327 42 R HN 0.316 8.610 8.270 0.039 0.000 0.709 43 L N 2.328 123.587 121.223 0.060 0.000 2.559 43 L HA 0.012 4.568 4.340 0.084 -0.167 0.282 43 L C -1.539 175.384 176.870 0.088 0.000 1.232 43 L CA 1.540 56.426 54.840 0.076 0.000 0.885 43 L CB 0.702 42.802 42.059 0.068 0.000 1.131 43 L HN -0.270 7.991 8.230 0.053 0.000 0.498 44 I N 4.008 124.652 120.570 0.123 0.000 2.865 44 I HA 0.173 4.401 4.170 0.097 0.000 0.302 44 I C -2.375 173.882 176.117 0.233 0.000 1.140 44 I CA -1.182 60.199 61.300 0.135 0.000 1.021 44 I CB 4.485 42.548 38.000 0.105 0.000 1.233 44 I HN 0.210 8.505 8.210 0.143 0.000 0.427 45 F N 4.007 123.954 119.950 -0.005 0.000 2.671 45 F HA 0.431 4.984 4.527 0.045 0.000 0.332 45 F C -1.212 174.575 175.800 -0.022 0.000 1.189 45 F CA -1.187 56.808 58.000 -0.008 0.000 0.988 45 F CB 2.292 41.252 39.000 -0.065 0.000 1.258 45 F HN 0.255 8.643 8.300 0.146 0.000 0.471 46 A N 7.589 130.172 122.820 -0.394 0.000 2.799 46 A HA -0.404 3.764 4.320 -0.254 0.000 0.274 46 A C -0.001 177.460 177.584 -0.205 0.000 1.393 46 A CA 1.196 53.002 52.037 -0.384 0.000 0.909 46 A CB -1.744 16.858 19.000 -0.664 0.000 1.012 46 A HN 0.781 8.822 8.150 -0.181 0.000 0.653 47 G N -5.593 103.141 108.800 -0.111 0.000 2.143 47 G HA2 -0.387 3.545 3.960 -0.046 0.000 0.248 47 G HA3 -0.387 3.523 3.960 -0.083 0.000 0.248 47 G C 0.575 175.429 174.900 -0.077 0.000 0.991 47 G CA -0.005 45.050 45.100 -0.076 0.000 0.689 47 G HN 0.298 8.492 8.290 -0.058 0.061 0.522 48 K N -0.285 120.054 120.400 -0.101 0.000 2.630 48 K HA -0.101 4.168 4.320 -0.086 0.000 0.204 48 K C -0.241 176.302 176.600 -0.094 0.000 1.024 48 K CA -0.133 56.089 56.287 -0.109 0.000 1.157 48 K CB -0.288 32.118 32.500 -0.157 0.000 0.899 48 K HN -0.196 7.814 8.250 -0.123 0.166 0.501 49 Q N -3.221 116.550 119.800 -0.047 0.000 2.536 49 Q HA -0.409 3.933 4.340 0.003 0.000 0.188 49 Q C -0.011 175.981 176.000 -0.012 0.000 1.314 49 Q CA 0.665 56.459 55.803 -0.015 0.000 0.725 49 Q CB -2.014 26.722 28.738 -0.004 0.000 0.843 49 Q HN -0.188 7.875 8.270 -0.043 0.181 0.315 50 L N 3.558 124.776 121.223 -0.008 0.000 2.489 50 L HA -0.274 4.038 4.340 -0.047 0.000 0.285 50 L C 0.737 177.675 176.870 0.112 0.000 1.259 50 L CA 1.147 56.009 54.840 0.037 0.000 0.828 50 L CB 0.144 42.254 42.059 0.085 0.000 1.094 50 L HN 0.070 8.304 8.230 0.008 0.000 0.524 51 E N -0.117 120.205 120.200 0.203 0.000 3.388 51 E HA 0.149 4.562 4.350 0.106 0.000 0.271 51 E C -0.952 175.714 176.600 0.109 0.000 0.808 51 E CA -0.688 55.800 56.400 0.148 0.000 1.710 51 E CB 1.305 31.107 29.700 0.170 0.000 1.831 51 E HN -0.131 8.439 8.360 0.349 0.000 0.541 52 D N -3.161 117.284 120.400 0.076 0.000 2.672 52 D HA 0.093 4.766 4.640 0.055 0.000 0.287 52 D C -1.423 174.894 176.300 0.028 0.000 1.559 52 D CA 0.230 54.260 54.000 0.050 0.000 0.796 52 D CB 0.627 41.451 40.800 0.040 0.000 1.181 52 D HN 0.234 8.647 8.370 0.071 0.000 0.458 53 G N -1.712 107.100 108.800 0.020 0.000 5.253 53 G HA2 0.093 4.048 3.960 -0.008 0.000 0.238 53 G HA3 0.093 4.053 3.960 -0.000 0.000 0.238 53 G C -0.532 174.344 174.900 -0.039 0.000 0.867 53 G CA 0.123 45.219 45.100 -0.005 0.000 0.717 53 G HN -0.027 8.284 8.290 0.036 0.000 0.405 54 R N -0.886 119.573 120.500 -0.069 0.000 3.173 54 R HA 0.591 4.824 4.340 -0.177 0.000 0.225 54 R C -1.493 174.704 176.300 -0.172 0.000 1.587 54 R CA -2.215 53.777 56.100 -0.180 0.000 1.033 54 R CB 2.448 32.539 30.300 -0.348 0.000 1.804 54 R HN -0.163 8.086 8.270 -0.034 0.000 0.526 55 T N -6.392 108.007 114.554 -0.259 0.000 2.865 55 T HA 0.515 4.958 4.350 -0.116 -0.163 0.294 55 T C 0.235 174.809 174.700 -0.210 0.000 1.119 55 T CA -2.488 59.506 62.100 -0.176 0.000 1.007 55 T CB 3.521 72.312 68.868 -0.127 0.000 1.225 55 T HN -0.321 7.679 8.240 -0.399 0.000 0.515 56 L N -1.362 119.795 121.223 -0.110 0.000 2.217 56 L HA -0.139 4.179 4.340 -0.036 0.000 0.211 56 L C 1.633 178.457 176.870 -0.076 0.000 1.107 56 L CA 2.823 57.617 54.840 -0.076 0.000 0.783 56 L CB -0.129 41.891 42.059 -0.064 0.000 0.919 56 L HN 0.626 8.806 8.230 -0.083 0.000 0.442 57 S N -1.202 114.448 115.700 -0.084 0.000 2.402 57 S HA -0.344 4.104 4.470 -0.037 0.000 0.229 57 S C 2.073 176.628 174.600 -0.074 0.000 1.021 57 S CA 3.048 61.212 58.200 -0.061 0.000 0.974 57 S CB -0.449 62.718 63.200 -0.056 0.000 0.800 57 S HN -0.006 8.235 8.310 -0.088 0.016 0.484 58 D N 1.604 121.900 120.400 -0.173 0.000 2.310 58 D HA -0.178 4.383 4.640 -0.132 0.000 0.212 58 D C 0.559 176.767 176.300 -0.153 0.000 0.965 58 D CA 2.164 56.019 54.000 -0.242 0.000 0.879 58 D CB 0.183 40.720 40.800 -0.440 0.000 0.921 58 D HN -0.417 7.699 8.370 -0.209 0.129 0.510 59 Y N -5.331 114.966 120.300 -0.005 0.000 2.612 59 Y HA 0.101 4.693 4.550 0.069 0.000 0.250 59 Y C -1.059 174.858 175.900 0.028 0.000 1.175 59 Y CA -1.920 56.196 58.100 0.026 0.000 1.205 59 Y CB 0.072 38.533 38.460 0.001 0.000 1.201 59 Y HN -0.764 7.315 8.280 -0.044 0.175 0.532 60 N N -1.380 117.395 118.700 0.125 0.000 2.696 60 N HA -0.433 4.330 4.740 0.039 0.000 0.249 60 N C -0.561 174.970 175.510 0.035 0.000 1.090 60 N CA 1.173 54.270 53.050 0.078 0.000 0.716 60 N CB -0.970 37.580 38.487 0.105 0.000 1.020 60 N HN -0.437 7.808 8.380 0.076 0.180 0.548 61 I N -0.934 119.597 120.570 -0.065 0.000 2.556 61 I HA -0.238 3.725 4.170 -0.345 0.000 0.284 61 I C -0.800 175.243 176.117 -0.122 0.000 1.114 61 I CA 1.297 62.449 61.300 -0.248 0.000 1.418 61 I CB 0.155 37.920 38.000 -0.391 0.000 1.394 61 I HN -0.129 8.029 8.210 -0.023 0.038 0.552 62 Q N 6.292 126.034 119.800 -0.096 0.000 2.207 62 Q HA 0.226 4.543 4.340 -0.039 0.000 0.237 62 Q C 0.837 176.806 176.000 -0.052 0.000 0.998 62 Q CA -1.514 54.259 55.803 -0.050 0.000 0.951 62 Q CB 1.620 30.345 28.738 -0.022 0.000 1.213 62 Q HN 0.069 8.278 8.270 -0.102 0.000 0.499 63 K N -1.932 118.451 120.400 -0.028 0.000 2.504 63 K HA -0.269 4.052 4.320 0.003 0.000 0.195 63 K C -0.538 176.068 176.600 0.010 0.000 1.036 63 K CA 2.470 58.755 56.287 -0.003 0.000 0.984 63 K CB -0.247 32.258 32.500 0.008 0.000 0.788 63 K HN 0.607 8.843 8.250 -0.024 0.000 0.488 64 E N -4.566 115.598 120.200 -0.060 0.000 3.067 64 E HA 0.390 4.671 4.350 -0.114 0.000 0.188 64 E C 0.175 176.666 176.600 -0.181 0.000 0.964 64 E CA -1.163 55.119 56.400 -0.197 0.000 1.286 64 E CB -0.501 28.978 29.700 -0.369 0.000 1.051 64 E HN -0.007 8.251 8.360 -0.062 0.066 0.465 65 S N 1.209 116.871 115.700 -0.063 0.000 2.440 65 S HA -0.313 4.192 4.470 0.059 0.000 0.240 65 S C 0.288 174.953 174.600 0.108 0.000 1.014 65 S CA 2.419 60.635 58.200 0.026 0.000 0.980 65 S CB 0.102 63.248 63.200 -0.088 0.000 0.775 65 S HN -0.523 7.658 8.310 -0.057 0.095 0.499 66 T N 0.132 114.710 114.554 0.041 0.000 0.541 66 T HA -0.438 4.149 4.350 0.118 -0.167 0.774 66 T C -1.629 173.140 174.700 0.114 0.000 0.992 66 T CA 1.078 63.217 62.100 0.065 0.000 4.077 66 T CB 0.424 69.288 68.868 -0.006 0.000 2.303 66 T HN -0.493 7.688 8.240 0.009 0.064 0.398 67 L N 0.623 121.848 121.223 0.003 0.000 2.357 67 L HA 0.482 4.968 4.340 0.168 -0.046 0.244 67 L C -1.621 175.095 176.870 -0.256 0.000 1.115 67 L CA -0.958 53.894 54.840 0.019 0.000 0.919 67 L CB 5.303 47.417 42.059 0.092 0.000 1.532 67 L HN 0.074 8.185 8.230 -0.024 0.105 0.416 68 H N -3.153 115.980 119.070 0.104 0.000 2.894 68 H HA 0.817 5.592 4.556 0.066 -0.180 0.368 68 H C -1.520 173.841 175.328 0.055 0.000 1.181 68 H CA -0.946 55.142 56.048 0.068 0.000 1.146 68 H CB 4.179 33.969 29.762 0.047 0.000 1.839 68 H HN 0.354 8.751 8.280 0.195 0.000 0.557 69 L N -0.659 120.672 121.223 0.179 0.000 2.408 69 L HA 0.453 4.851 4.340 0.098 0.000 0.268 69 L C -1.723 175.198 176.870 0.085 0.000 0.986 69 L CA -0.910 53.992 54.840 0.104 0.000 0.820 69 L CB 3.807 45.908 42.059 0.070 0.000 1.303 69 L HN 0.040 8.394 8.230 0.206 0.000 0.411 70 V N 5.058 125.008 119.914 0.059 0.000 2.666 70 V HA 0.215 4.357 4.120 0.036 0.000 0.269 70 V C -1.105 175.006 176.094 0.029 0.000 0.926 70 V CA -1.555 60.769 62.300 0.039 0.000 1.035 70 V CB 0.791 32.631 31.823 0.029 0.000 1.099 70 V HN 0.069 8.293 8.190 0.057 0.000 0.519 71 L N 1.608 122.847 121.223 0.028 0.000 2.503 71 L HA -0.159 4.385 4.340 0.024 -0.189 0.287 71 L C 0.258 177.138 176.870 0.017 0.000 1.252 71 L CA 1.100 55.953 54.840 0.022 0.000 0.835 71 L CB -0.002 42.069 42.059 0.019 0.000 1.099 71 L HN -0.325 7.923 8.230 0.030 0.000 0.516 72 R N 2.780 123.289 120.500 0.015 0.000 2.528 72 R HA -0.034 4.313 4.340 0.011 0.000 0.271 72 R C -0.454 175.853 176.300 0.010 0.000 1.056 72 R CA -0.285 55.822 56.100 0.012 0.000 1.117 72 R CB 0.798 31.105 30.300 0.012 0.000 1.085 72 R HN 0.258 8.418 8.270 0.016 0.120 0.530 73 L N 1.402 122.629 121.223 0.008 0.000 2.781 73 L HA 0.249 4.594 4.340 0.007 0.000 0.245 73 L C 0.596 177.470 176.870 0.006 0.000 1.118 73 L CA 0.533 55.377 54.840 0.007 0.000 0.918 73 L CB 0.108 42.170 42.059 0.006 0.000 1.246 73 L HN 0.159 8.393 8.230 0.008 0.000 0.526 74 R N -1.811 118.693 120.500 0.006 0.000 1.206 74 R HA -0.300 4.044 4.340 0.006 0.000 0.020 74 R C 0.790 177.092 176.300 0.005 0.000 0.960 74 R CA 2.116 58.220 56.100 0.006 0.000 1.963 74 R CB -1.693 28.611 30.300 0.006 0.000 0.163 74 R HN 0.234 8.508 8.270 0.007 0.000 0.724 75 G N -1.948 106.854 108.800 0.004 0.000 4.452 75 G HA2 0.032 3.993 3.960 0.003 0.000 0.157 75 G HA3 0.032 3.994 3.960 0.003 0.000 0.157 75 G C -1.409 173.493 174.900 0.003 0.000 0.823 75 G CA 0.061 45.163 45.100 0.003 0.000 0.808 75 G HN 0.135 8.374 8.290 0.004 0.053 0.443 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 0.004 0.000 0.925