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 1ug8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDQK KFIDQVIEKI EDFLQSEEKR SLELDPCTGF QRKLIYQTLS DATA SEQUENCE WKYPKGIHVE TLETDKKERH IVISKVDEEE RSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N 0.928 116.644 115.700 0.028 0.000 3.488 2 S HA -0.174 4.325 4.470 0.049 0.000 0.492 2 S C -1.074 173.545 174.600 0.031 0.000 0.779 2 S CA 0.228 58.450 58.200 0.036 0.000 1.378 2 S CB -0.015 63.204 63.200 0.032 0.000 0.924 2 S HN -0.056 8.272 8.310 0.030 0.000 0.719 3 S N 0.584 116.306 115.700 0.035 0.000 3.897 3 S HA 0.013 4.501 4.470 0.031 0.000 0.214 3 S C 1.490 176.112 174.600 0.038 0.000 1.102 3 S CA 0.479 58.697 58.200 0.031 0.000 1.116 3 S CB 0.303 63.517 63.200 0.023 0.000 1.288 3 S HN 0.005 8.340 8.310 0.041 0.000 0.458 4 G N 2.485 111.307 108.800 0.037 0.000 2.464 4 G HA2 -0.096 3.886 3.960 0.036 0.000 0.214 4 G HA3 -0.096 3.884 3.960 0.033 0.000 0.214 4 G C 1.109 176.040 174.900 0.053 0.000 1.218 4 G CA 2.123 47.246 45.100 0.039 0.000 0.794 4 G HN 0.049 8.358 8.290 0.033 0.000 0.542 5 S N 1.836 117.575 115.700 0.064 0.000 2.353 5 S HA -0.276 4.247 4.470 0.088 0.000 0.222 5 S C 2.258 176.914 174.600 0.094 0.000 1.035 5 S CA 4.000 62.257 58.200 0.095 0.000 1.025 5 S CB -0.509 62.771 63.200 0.134 0.000 0.902 5 S HN 0.067 8.411 8.310 0.057 0.000 0.440 6 S N 2.402 118.152 115.700 0.084 0.000 2.369 6 S HA -0.367 4.148 4.470 0.075 0.000 0.225 6 S C 2.256 176.899 174.600 0.072 0.000 1.043 6 S CA 4.214 62.458 58.200 0.073 0.000 1.074 6 S CB -0.570 62.666 63.200 0.060 0.000 0.962 6 S HN 0.031 8.389 8.310 0.079 0.000 0.433 7 G N -2.079 106.759 108.800 0.063 0.000 2.470 7 G HA2 -0.231 3.768 3.960 0.064 0.000 0.220 7 G HA3 -0.231 3.814 3.960 0.053 -0.053 0.220 7 G C 0.652 175.595 174.900 0.073 0.000 1.121 7 G CA 1.514 46.651 45.100 0.062 0.000 0.766 7 G HN -0.088 8.121 8.290 0.056 0.115 0.553 8 D N 1.745 122.190 120.400 0.074 0.000 2.120 8 D HA -0.062 4.625 4.640 0.079 0.000 0.202 8 D C 1.970 178.331 176.300 0.102 0.000 0.972 8 D CA 2.799 56.848 54.000 0.081 0.000 0.837 8 D CB 0.387 41.230 40.800 0.072 0.000 0.989 8 D HN -0.339 7.888 8.370 0.072 0.186 0.469 9 Q N -1.467 118.382 119.800 0.082 0.000 2.435 9 Q HA -0.192 4.191 4.340 0.072 0.000 0.207 9 Q C 2.294 178.396 176.000 0.170 0.000 0.956 9 Q CA 2.387 58.237 55.803 0.079 0.000 0.917 9 Q CB -0.268 28.450 28.738 -0.033 0.000 0.997 9 Q HN 0.482 8.691 8.270 0.073 0.105 0.497 10 K N 1.156 121.637 120.400 0.135 0.000 2.057 10 K HA -0.262 4.147 4.320 0.149 0.000 0.206 10 K C 2.241 178.922 176.600 0.133 0.000 1.050 10 K CA 3.532 59.899 56.287 0.133 0.000 0.935 10 K CB -0.456 32.105 32.500 0.102 0.000 0.715 10 K HN 0.040 8.266 8.250 0.109 0.090 0.439 11 K N -0.916 119.562 120.400 0.130 0.000 2.097 11 K HA -0.198 4.169 4.320 0.078 0.000 0.205 11 K C 2.168 178.843 176.600 0.124 0.000 1.050 11 K CA 2.647 58.999 56.287 0.108 0.000 0.938 11 K CB -0.377 32.179 32.500 0.093 0.000 0.718 11 K HN -0.756 7.570 8.250 0.127 0.000 0.442 12 F N 1.417 121.379 119.950 0.020 0.000 2.075 12 F HA -0.315 4.218 4.527 0.010 0.000 0.297 12 F C 1.746 177.545 175.800 -0.002 0.000 1.113 12 F CA 3.296 61.302 58.000 0.010 0.000 1.218 12 F CB 0.136 39.143 39.000 0.011 0.000 0.984 12 F HN -0.789 7.704 8.300 0.322 0.000 0.472 13 I N -0.396 120.354 120.570 0.300 0.000 2.163 13 I HA -0.652 3.540 4.170 0.037 0.000 0.243 13 I C 1.072 177.174 176.117 -0.025 0.000 1.085 13 I CA 3.518 64.892 61.300 0.123 0.000 1.347 13 I CB -0.198 37.918 38.000 0.192 0.000 1.044 13 I HN 0.530 8.897 8.210 0.458 0.118 0.408 14 D N -0.572 119.844 120.400 0.026 0.000 2.106 14 D HA -0.409 4.249 4.640 0.030 0.000 0.191 14 D C 2.633 178.906 176.300 -0.045 0.000 0.997 14 D CA 3.698 57.706 54.000 0.012 0.000 0.834 14 D CB -0.554 40.268 40.800 0.037 0.000 0.956 14 D HN -0.088 8.220 8.370 0.080 0.110 0.448 15 Q N -1.934 117.814 119.800 -0.086 0.000 2.152 15 Q HA -0.337 3.958 4.340 -0.075 0.000 0.206 15 Q C 2.754 178.652 176.000 -0.171 0.000 0.985 15 Q CA 3.267 58.995 55.803 -0.126 0.000 0.863 15 Q CB 0.044 28.686 28.738 -0.159 0.000 0.904 15 Q HN -0.080 8.148 8.270 -0.069 0.000 0.422 16 V N 0.188 119.951 119.914 -0.252 0.000 2.307 16 V HA -0.451 3.517 4.120 -0.253 0.000 0.245 16 V C 1.955 177.969 176.094 -0.133 0.000 1.045 16 V CA 3.783 65.935 62.300 -0.246 0.000 1.024 16 V CB -0.239 31.388 31.823 -0.327 0.000 0.651 16 V HN -0.777 7.117 8.190 -0.303 0.114 0.449 17 I N -0.500 120.025 120.570 -0.075 0.000 2.091 17 I HA -0.640 3.543 4.170 0.022 0.000 0.240 17 I C 2.071 178.183 176.117 -0.008 0.000 1.046 17 I CA 2.486 63.789 61.300 0.004 0.000 1.306 17 I CB -2.118 35.918 38.000 0.060 0.000 1.018 17 I HN 0.288 8.390 8.210 -0.075 0.063 0.404 18 E N -1.236 118.953 120.200 -0.019 0.000 2.086 18 E HA -0.507 3.845 4.350 0.003 0.000 0.205 18 E C 2.557 179.144 176.600 -0.022 0.000 1.027 18 E CA 3.777 60.168 56.400 -0.015 0.000 0.830 18 E CB -0.861 28.824 29.700 -0.025 0.000 0.751 18 E HN -0.295 8.049 8.360 -0.027 0.000 0.456 19 K N -1.163 119.207 120.400 -0.049 0.000 2.074 19 K HA -0.289 4.014 4.320 -0.028 0.000 0.209 19 K C 2.651 179.250 176.600 -0.001 0.000 1.048 19 K CA 2.890 59.150 56.287 -0.045 0.000 0.926 19 K CB -0.329 32.115 32.500 -0.093 0.000 0.713 19 K HN -0.448 7.682 8.250 -0.074 0.076 0.444 20 I N 0.133 120.684 120.570 -0.031 0.000 2.113 20 I HA -0.623 3.636 4.170 0.147 0.000 0.238 20 I C 1.738 177.857 176.117 0.005 0.000 1.070 20 I CA 4.318 65.616 61.300 -0.004 0.000 1.332 20 I CB -0.370 37.497 38.000 -0.222 0.000 1.044 20 I HN -0.078 8.004 8.210 -0.069 0.086 0.402 21 E N -0.611 119.578 120.200 -0.019 0.000 2.068 21 E HA -0.537 3.796 4.350 -0.028 0.000 0.207 21 E C 2.500 179.082 176.600 -0.030 0.000 1.032 21 E CA 3.691 60.082 56.400 -0.015 0.000 0.839 21 E CB -0.662 29.048 29.700 0.018 0.000 0.758 21 E HN 0.311 8.557 8.360 -0.006 0.110 0.457 22 D N -0.787 119.614 120.400 0.003 0.000 2.106 22 D HA -0.302 4.334 4.640 -0.006 0.000 0.191 22 D C 2.110 178.428 176.300 0.029 0.000 0.997 22 D CA 3.688 57.694 54.000 0.011 0.000 0.834 22 D CB 0.035 40.849 40.800 0.023 0.000 0.956 22 D HN -0.151 8.224 8.370 0.008 0.000 0.448 23 F N 0.887 120.790 119.950 -0.079 0.000 2.161 23 F HA -0.374 4.113 4.527 -0.067 0.000 0.300 23 F C 1.285 177.039 175.800 -0.077 0.000 1.089 23 F CA 2.623 60.573 58.000 -0.083 0.000 1.282 23 F CB -0.137 38.793 39.000 -0.116 0.000 1.010 23 F HN -0.188 8.168 8.300 0.188 0.056 0.485 24 L N -2.567 118.316 121.223 -0.566 0.000 2.093 24 L HA -0.487 3.227 4.340 -1.043 0.000 0.208 24 L C 2.524 179.197 176.870 -0.329 0.000 1.085 24 L CA 2.203 56.663 54.840 -0.634 0.000 0.755 24 L CB -0.440 41.384 42.059 -0.393 0.000 0.904 24 L HN 0.228 8.090 8.230 -0.267 0.208 0.435 25 Q N -2.168 117.522 119.800 -0.183 0.000 2.002 25 Q HA -0.318 3.963 4.340 -0.099 0.000 0.204 25 Q C 1.269 177.211 176.000 -0.096 0.000 0.988 25 Q CA 1.916 57.656 55.803 -0.105 0.000 0.843 25 Q CB 0.219 28.924 28.738 -0.056 0.000 0.908 25 Q HN 0.065 8.045 8.270 -0.146 0.202 0.420 26 S N -1.427 114.229 115.700 -0.073 0.000 2.554 26 S HA -0.224 4.229 4.470 -0.027 0.000 0.290 26 S C 0.525 175.088 174.600 -0.063 0.000 1.309 26 S CA 0.739 58.916 58.200 -0.039 0.000 1.047 26 S CB 0.962 64.171 63.200 0.015 0.000 0.828 26 S HN -0.404 7.872 8.310 -0.058 0.000 0.509 27 E N 6.237 126.416 120.200 -0.035 0.000 2.065 27 E HA -0.200 4.114 4.350 -0.061 0.000 0.191 27 E C 2.164 178.757 176.600 -0.011 0.000 0.960 27 E CA 2.406 58.785 56.400 -0.036 0.000 0.824 27 E CB 0.275 29.959 29.700 -0.026 0.000 0.793 27 E HN 0.545 8.893 8.360 -0.021 0.000 0.459 28 E N -1.187 119.015 120.200 0.004 0.000 2.086 28 E HA -0.276 4.082 4.350 0.012 0.000 0.200 28 E C 0.242 176.868 176.600 0.044 0.000 1.012 28 E CA 1.722 58.133 56.400 0.018 0.000 0.812 28 E CB -0.119 29.591 29.700 0.017 0.000 0.743 28 E HN 0.245 8.605 8.360 0.001 0.000 0.453 29 K N -1.067 119.375 120.400 0.070 0.000 2.511 29 K HA -0.273 4.122 4.320 0.126 0.000 0.277 29 K C -0.445 176.274 176.600 0.197 0.000 1.025 29 K CA 1.056 57.437 56.287 0.157 0.000 1.112 29 K CB 0.295 32.955 32.500 0.266 0.000 0.859 29 K HN -0.101 8.189 8.250 0.055 -0.006 0.485 30 R N -0.068 120.545 120.500 0.189 0.000 2.257 30 R HA -0.039 4.399 4.340 0.164 0.000 0.195 30 R C -1.459 174.970 176.300 0.215 0.000 0.921 30 R CA 1.319 57.521 56.100 0.170 0.000 1.069 30 R CB 1.684 32.028 30.300 0.073 0.000 1.115 30 R HN 0.482 8.831 8.270 0.132 0.000 0.571 31 S N -3.705 112.040 115.700 0.075 0.000 2.546 31 S HA 0.179 4.621 4.470 -0.155 -0.065 0.272 31 S C -1.882 172.436 174.600 -0.471 0.000 1.140 31 S CA -0.776 57.324 58.200 -0.166 0.000 0.920 31 S CB 2.748 65.895 63.200 -0.089 0.000 1.083 31 S HN -0.668 7.672 8.310 0.049 0.000 0.476 32 L N 3.038 123.686 121.223 -0.959 0.000 2.344 32 L HA 0.326 4.308 4.340 -0.598 0.000 0.272 32 L C -1.545 175.024 176.870 -0.502 0.000 1.035 32 L CA -1.607 52.712 54.840 -0.869 0.000 0.807 32 L CB 3.392 44.613 42.059 -1.396 0.000 1.237 32 L HN 0.354 7.814 8.230 -1.095 0.113 0.442 33 E N 3.862 123.851 120.200 -0.351 0.000 2.185 33 E HA 0.309 4.495 4.350 -0.440 -0.100 0.261 33 E C -1.313 175.131 176.600 -0.259 0.000 0.879 33 E CA -1.243 54.970 56.400 -0.311 0.000 0.756 33 E CB 1.362 31.001 29.700 -0.102 0.000 1.152 33 E HN 0.203 8.385 8.360 -0.297 0.000 0.416 34 L N 3.460 124.490 121.223 -0.322 0.000 2.416 34 L HA 0.204 4.438 4.340 -0.176 0.000 0.263 34 L C -1.088 175.717 176.870 -0.108 0.000 1.065 34 L CA -1.117 53.596 54.840 -0.212 0.000 0.798 34 L CB 1.961 43.879 42.059 -0.234 0.000 1.267 34 L HN 0.591 8.447 8.230 -0.442 0.109 0.467 35 D N -1.118 119.251 120.400 -0.052 0.000 2.339 35 D HA 0.158 4.836 4.640 0.063 0.000 0.245 35 D C -1.639 174.701 176.300 0.067 0.000 1.115 35 D CA -0.748 53.270 54.000 0.030 0.000 0.917 35 D CB 0.826 41.643 40.800 0.028 0.000 1.192 35 D HN 0.094 8.414 8.370 -0.083 0.000 0.428 36 P HA 0.015 4.510 4.420 0.126 0.000 0.275 36 P C -1.163 176.201 177.300 0.107 0.000 1.276 36 P CA -0.425 62.746 63.100 0.119 0.000 0.782 36 P CB 0.207 31.976 31.700 0.115 0.000 0.851 37 C N 4.995 124.363 119.300 0.114 0.000 2.639 37 C HA 0.002 4.545 4.460 0.138 0.000 0.360 37 C C 1.573 176.616 174.990 0.088 0.000 1.351 37 C CA -0.148 58.939 59.018 0.116 0.000 2.408 37 C CB 1.966 29.777 27.740 0.118 0.000 2.517 37 C HN 0.409 8.704 8.230 0.108 0.000 0.696 38 T N -1.138 113.459 114.554 0.073 0.000 3.009 38 T HA -0.123 4.262 4.350 0.058 0.000 0.258 38 T C 0.400 175.140 174.700 0.067 0.000 1.063 38 T CA 1.748 63.885 62.100 0.062 0.000 1.139 38 T CB 0.350 69.248 68.868 0.050 0.000 0.890 38 T HN 0.773 9.051 8.240 0.063 0.000 0.471 39 G N -1.508 107.342 108.800 0.083 0.000 3.979 39 G HA2 -0.112 3.900 3.960 0.087 0.000 0.113 39 G HA3 -0.112 3.906 3.960 0.097 0.000 0.113 39 G C -0.230 174.756 174.900 0.143 0.000 1.904 39 G CA -0.239 44.921 45.100 0.101 0.000 0.982 39 G HN -0.574 7.763 8.290 0.078 0.000 0.300 40 F N 3.047 122.979 119.950 -0.029 0.000 2.027 40 F HA -0.338 4.176 4.527 -0.022 0.000 0.297 40 F C 1.019 176.778 175.800 -0.068 0.000 1.129 40 F CA 2.622 60.596 58.000 -0.044 0.000 1.195 40 F CB -0.351 38.608 39.000 -0.067 0.000 0.960 40 F HN -0.070 8.389 8.300 0.266 0.000 0.485 41 Q N -1.487 118.238 119.800 -0.126 0.000 2.118 41 Q HA -0.397 3.594 4.340 -0.583 0.000 0.211 41 Q C 2.330 178.246 176.000 -0.141 0.000 0.998 41 Q CA 4.017 59.596 55.803 -0.373 0.000 0.872 41 Q CB -0.666 27.747 28.738 -0.542 0.000 0.925 41 Q HN 0.194 8.479 8.270 0.026 0.000 0.414 42 R N -2.031 118.473 120.500 0.006 0.000 2.112 42 R HA -0.395 4.019 4.340 0.123 0.000 0.242 42 R C 2.269 178.676 176.300 0.178 0.000 1.137 42 R CA 3.846 60.018 56.100 0.120 0.000 0.944 42 R CB -0.548 29.846 30.300 0.156 0.000 0.857 42 R HN 0.256 8.480 8.270 0.023 0.060 0.435 43 K N -1.223 119.224 120.400 0.078 0.000 2.103 43 K HA -0.305 4.099 4.320 0.141 0.000 0.207 43 K C 2.532 179.139 176.600 0.012 0.000 1.048 43 K CA 3.153 59.473 56.287 0.056 0.000 0.930 43 K CB -0.385 32.107 32.500 -0.013 0.000 0.716 43 K HN -0.448 7.744 8.250 0.031 0.077 0.444 44 L N -0.619 120.524 121.223 -0.135 0.000 1.955 44 L HA -0.409 3.852 4.340 -0.131 0.000 0.213 44 L C 2.254 179.122 176.870 -0.005 0.000 1.072 44 L CA 3.205 57.968 54.840 -0.129 0.000 0.755 44 L CB -0.643 41.264 42.059 -0.254 0.000 0.888 44 L HN -0.223 7.763 8.230 -0.239 0.101 0.432 45 I N -0.911 119.681 120.570 0.036 0.000 2.074 45 I HA -0.717 3.450 4.170 -0.004 0.000 0.238 45 I C 2.084 178.146 176.117 -0.093 0.000 1.037 45 I CA 4.762 66.048 61.300 -0.023 0.000 1.301 45 I CB -0.268 37.694 38.000 -0.062 0.000 1.016 45 I HN 0.058 8.304 8.210 0.061 0.000 0.400 46 Y N -2.222 118.042 120.300 -0.061 0.000 2.151 46 Y HA -0.572 3.930 4.550 -0.080 0.000 0.284 46 Y C 2.788 178.639 175.900 -0.082 0.000 1.166 46 Y CA 3.889 61.946 58.100 -0.071 0.000 1.163 46 Y CB -0.695 37.733 38.460 -0.053 0.000 0.974 46 Y HN -0.528 7.822 8.280 0.117 0.000 0.511 47 Q N -1.596 118.267 119.800 0.106 0.000 2.030 47 Q HA -0.403 4.003 4.340 0.110 0.000 0.204 47 Q C 2.593 178.548 176.000 -0.075 0.000 0.986 47 Q CA 3.682 59.531 55.803 0.077 0.000 0.843 47 Q CB -0.043 28.753 28.738 0.096 0.000 0.904 47 Q HN 0.327 8.472 8.270 0.118 0.197 0.420 48 T N 2.632 117.058 114.554 -0.213 0.000 2.595 48 T HA -0.349 3.311 4.350 -1.151 0.000 0.264 48 T C 1.981 176.064 174.700 -1.029 0.000 1.058 48 T CA 5.136 66.777 62.100 -0.765 0.000 1.166 48 T CB -0.205 68.423 68.868 -0.401 0.000 0.863 48 T HN 0.385 8.457 8.240 -0.097 0.110 0.415 49 L N -0.506 120.459 121.223 -0.430 0.000 2.263 49 L HA -0.438 3.880 4.340 -0.036 0.000 0.216 49 L C 2.307 179.065 176.870 -0.186 0.000 1.111 49 L CA 2.910 57.643 54.840 -0.178 0.000 0.773 49 L CB -1.118 40.898 42.059 -0.072 0.000 0.906 49 L HN 0.437 8.499 8.230 -0.280 0.000 0.439 50 S N -0.878 114.695 115.700 -0.211 0.000 2.374 50 S HA -0.325 4.162 4.470 0.028 0.000 0.227 50 S C 0.645 175.260 174.600 0.025 0.000 1.037 50 S CA 3.189 61.370 58.200 -0.032 0.000 1.024 50 S CB 0.117 63.363 63.200 0.076 0.000 0.861 50 S HN -0.027 7.962 8.310 -0.250 0.171 0.456 51 W N -4.320 116.983 121.300 0.005 0.000 2.866 51 W HA 0.248 4.893 4.660 -0.025 0.000 0.258 51 W C 1.149 177.595 176.519 -0.122 0.000 1.183 51 W CA -0.037 57.284 57.345 -0.039 0.000 1.451 51 W CB 0.158 29.596 29.460 -0.037 0.000 0.959 51 W HN -0.218 7.354 8.180 -0.840 0.104 0.622 52 K N -0.088 119.902 120.400 -0.684 0.000 2.097 52 K HA -0.286 3.688 4.320 -0.577 0.000 0.206 52 K C 0.023 175.991 176.600 -1.053 0.000 1.049 52 K CA 2.600 58.349 56.287 -0.896 0.000 0.933 52 K CB 0.786 32.641 32.500 -1.075 0.000 0.717 52 K HN 0.306 7.629 8.250 -1.327 0.131 0.442 53 Y N -4.755 115.456 120.300 -0.149 0.000 2.517 53 Y HA 0.277 4.811 4.550 -0.027 0.000 0.328 53 Y C -2.045 173.833 175.900 -0.036 0.000 1.130 53 Y CA -2.423 55.637 58.100 -0.066 0.000 1.280 53 Y CB 0.467 38.880 38.460 -0.079 0.000 1.101 53 Y HN -0.171 7.858 8.280 -0.162 0.153 0.610 54 P HA -0.092 4.374 4.420 0.078 0.000 0.216 54 P C -1.022 176.330 177.300 0.087 0.000 1.156 54 P CA 0.868 64.017 63.100 0.082 0.000 0.855 54 P CB 0.464 32.210 31.700 0.077 0.000 0.786 55 K N -2.119 118.333 120.400 0.086 0.000 2.413 55 K HA 0.179 4.548 4.320 0.081 0.000 0.257 55 K C -0.787 175.865 176.600 0.086 0.000 0.946 55 K CA -0.849 55.485 56.287 0.079 0.000 0.823 55 K CB 0.641 33.177 32.500 0.060 0.000 1.109 55 K HN -0.533 7.766 8.250 0.082 0.000 0.427 56 G N 2.707 111.558 108.800 0.085 0.000 3.505 56 G HA2 -0.090 3.901 3.960 0.051 0.000 0.210 56 G HA3 -0.090 3.920 3.960 0.084 0.000 0.210 56 G C -2.028 172.915 174.900 0.071 0.000 1.047 56 G CA 0.110 45.254 45.100 0.072 0.000 0.884 56 G HN 0.491 8.833 8.290 0.087 0.000 0.434 57 I N -2.885 117.742 120.570 0.095 0.000 3.108 57 I HA 0.908 5.358 4.170 0.125 -0.204 0.312 57 I C -2.082 174.121 176.117 0.142 0.000 1.095 57 I CA -3.819 57.546 61.300 0.108 0.000 1.000 57 I CB 3.867 41.905 38.000 0.064 0.000 1.229 57 I HN -0.863 7.413 8.210 0.109 0.000 0.454 58 H N 1.646 120.735 119.070 0.032 0.000 2.800 58 H HA 0.330 4.907 4.556 0.036 0.000 0.322 58 H C -1.233 174.089 175.328 -0.010 0.000 0.979 58 H CA -1.395 54.667 56.048 0.023 0.000 1.277 58 H CB 2.158 31.937 29.762 0.028 0.000 1.484 58 H HN 0.162 8.473 8.280 0.218 0.100 0.512 59 V N 7.799 127.503 119.914 -0.352 0.000 2.498 59 V HA 0.164 4.284 4.120 -0.274 -0.165 0.279 59 V C -0.655 175.203 176.094 -0.394 0.000 1.048 59 V CA 0.144 62.245 62.300 -0.332 0.000 0.967 59 V CB 0.995 32.629 31.823 -0.316 0.000 0.988 59 V HN 0.411 8.446 8.190 -0.258 0.000 0.473 60 E N 6.292 126.361 120.200 -0.218 0.000 2.356 60 E HA 0.366 4.706 4.350 -0.017 0.000 0.275 60 E C -1.769 174.848 176.600 0.028 0.000 0.904 60 E CA -2.207 54.164 56.400 -0.049 0.000 0.757 60 E CB 3.710 33.469 29.700 0.098 0.000 1.232 60 E HN 1.294 9.423 8.360 -0.196 0.113 0.442 61 T N 4.640 119.259 114.554 0.108 0.000 2.853 61 T HA 0.361 4.916 4.350 0.082 -0.155 0.317 61 T C -0.618 174.153 174.700 0.118 0.000 1.059 61 T CA 0.086 62.257 62.100 0.119 0.000 0.954 61 T CB -0.071 68.895 68.868 0.164 0.000 0.994 61 T HN 0.288 8.597 8.240 0.115 0.000 0.479 62 L N 5.343 126.664 121.223 0.163 0.000 2.322 62 L HA 0.285 4.696 4.340 0.118 0.000 0.279 62 L C -1.681 175.295 176.870 0.177 0.000 1.036 62 L CA -0.872 54.074 54.840 0.178 0.000 0.807 62 L CB 1.797 43.978 42.059 0.203 0.000 1.226 62 L HN 0.391 8.726 8.230 0.175 0.000 0.433 63 E N 2.567 122.813 120.200 0.078 0.000 2.210 63 E HA 0.248 4.805 4.350 0.020 -0.194 0.266 63 E C -1.512 175.077 176.600 -0.017 0.000 0.883 63 E CA -1.659 54.757 56.400 0.026 0.000 0.761 63 E CB 2.484 32.203 29.700 0.032 0.000 1.156 63 E HN 0.249 8.647 8.360 0.064 0.000 0.412 64 T N 2.080 116.597 114.554 -0.062 0.000 2.602 64 T HA 0.311 4.636 4.350 -0.041 0.000 0.235 64 T C 0.300 174.970 174.700 -0.050 0.000 0.882 64 T CA -2.150 59.911 62.100 -0.065 0.000 1.123 64 T CB 1.801 70.602 68.868 -0.113 0.000 1.662 64 T HN -0.091 8.069 8.240 -0.085 0.029 0.536 65 D N -0.392 119.977 120.400 -0.051 0.000 2.355 65 D HA 0.011 4.635 4.640 -0.027 0.000 0.233 65 D C 0.582 176.857 176.300 -0.041 0.000 0.997 65 D CA 1.501 55.479 54.000 -0.037 0.000 0.920 65 D CB 0.375 41.156 40.800 -0.030 0.000 1.063 65 D HN 0.240 8.574 8.370 -0.060 0.000 0.465 66 K N -2.687 117.681 120.400 -0.052 0.000 2.202 66 K HA -0.055 4.244 4.320 -0.035 0.000 0.201 66 K C 1.030 177.587 176.600 -0.072 0.000 1.051 66 K CA 0.935 57.193 56.287 -0.049 0.000 0.977 66 K CB -0.076 32.399 32.500 -0.041 0.000 0.792 66 K HN -0.279 7.936 8.250 -0.059 0.000 0.469 67 K N -0.213 120.113 120.400 -0.123 0.000 2.211 67 K HA -0.180 4.038 4.320 -0.169 0.000 0.203 67 K C 0.163 176.653 176.600 -0.183 0.000 1.050 67 K CA 1.389 57.544 56.287 -0.219 0.000 0.945 67 K CB 0.239 32.500 32.500 -0.399 0.000 0.732 67 K HN -0.380 7.796 8.250 -0.123 0.000 0.451 68 E N -3.992 116.140 120.200 -0.114 0.000 5.660 68 E HA -0.380 4.141 4.350 -0.039 -0.195 0.182 68 E C 0.240 176.827 176.600 -0.023 0.000 1.497 68 E CA 0.710 57.081 56.400 -0.049 0.000 2.554 68 E CB 0.240 29.932 29.700 -0.014 0.000 1.999 68 E HN -0.601 7.599 8.360 -0.102 0.099 0.440 69 R N 1.772 122.294 120.500 0.037 0.000 2.457 69 R HA -0.080 4.420 4.340 0.107 -0.096 0.335 69 R C -0.538 175.863 176.300 0.168 0.000 1.003 69 R CA 1.179 57.337 56.100 0.096 0.000 1.003 69 R CB -0.681 29.667 30.300 0.079 0.000 0.950 69 R HN 0.397 8.685 8.270 0.031 0.000 0.428 70 H N 0.332 119.412 119.070 0.017 0.000 2.768 70 H HA 0.417 4.982 4.556 0.015 0.000 0.371 70 H C -2.193 173.129 175.328 -0.009 0.000 1.151 70 H CA -2.732 53.319 56.048 0.004 0.000 1.165 70 H CB 3.845 33.599 29.762 -0.012 0.000 1.722 70 H HN 0.999 9.415 8.280 0.407 0.108 0.543 71 I N 1.802 122.275 120.570 -0.163 0.000 2.648 71 I HA -0.087 4.096 4.170 -0.175 -0.118 0.284 71 I C -1.079 174.732 176.117 -0.510 0.000 1.153 71 I CA 1.555 62.689 61.300 -0.277 0.000 1.426 71 I CB 0.565 38.407 38.000 -0.264 0.000 1.381 71 I HN 0.245 8.411 8.210 -0.073 0.000 0.571 72 V N 6.530 126.208 119.914 -0.393 0.000 2.686 72 V HA 0.510 4.474 4.120 -0.466 -0.124 0.306 72 V C -1.618 174.316 176.094 -0.267 0.000 1.065 72 V CA -1.461 60.612 62.300 -0.379 0.000 0.894 72 V CB 3.947 35.593 31.823 -0.295 0.000 1.004 72 V HN 1.011 8.938 8.190 -0.276 0.098 0.424 73 I N 6.648 127.026 120.570 -0.319 0.000 2.707 73 I HA 0.631 4.890 4.170 -0.154 -0.182 0.309 73 I C -0.909 175.109 176.117 -0.165 0.000 1.001 73 I CA -2.272 58.880 61.300 -0.246 0.000 1.129 73 I CB 3.276 41.084 38.000 -0.320 0.000 1.308 73 I HN 1.036 8.868 8.210 -0.418 0.127 0.466 74 S N 1.970 117.710 115.700 0.067 0.000 2.627 74 S HA 0.386 5.021 4.470 0.082 -0.116 0.283 74 S C -0.993 173.759 174.600 0.253 0.000 1.127 74 S CA -1.685 56.602 58.200 0.145 0.000 0.863 74 S CB 2.086 65.358 63.200 0.121 0.000 1.121 74 S HN 0.163 8.536 8.310 0.123 0.011 0.479 75 K N 3.849 124.382 120.400 0.220 0.000 2.312 75 K HA 0.075 4.479 4.320 0.141 0.000 0.287 75 K C -0.876 175.767 176.600 0.072 0.000 1.062 75 K CA 0.548 56.919 56.287 0.139 0.000 0.934 75 K CB 0.415 32.968 32.500 0.088 0.000 1.027 75 K HN 0.015 8.371 8.250 0.176 0.000 0.478 76 V N 4.712 124.664 119.914 0.064 0.000 3.046 76 V HA 0.179 4.319 4.120 0.035 0.000 0.316 76 V C -1.757 174.355 176.094 0.031 0.000 1.104 76 V CA -1.937 60.394 62.300 0.051 0.000 1.006 76 V CB 3.745 35.620 31.823 0.087 0.000 1.058 76 V HN 0.505 8.653 8.190 0.061 0.079 0.440 77 D N 0.864 121.279 120.400 0.026 0.000 2.547 77 D HA 0.216 4.866 4.640 0.016 0.000 0.231 77 D C 0.001 176.316 176.300 0.024 0.000 1.099 77 D CA -1.503 52.508 54.000 0.019 0.000 0.901 77 D CB 2.884 43.689 40.800 0.009 0.000 1.478 77 D HN 0.131 8.517 8.370 0.027 0.000 0.471 78 E N 2.089 122.302 120.200 0.021 0.000 2.028 78 E HA -0.230 4.138 4.350 0.029 0.000 0.190 78 E C 0.366 176.977 176.600 0.018 0.000 0.984 78 E CA 2.783 59.197 56.400 0.023 0.000 0.800 78 E CB 0.222 29.935 29.700 0.021 0.000 0.758 78 E HN 0.431 8.801 8.360 0.017 0.000 0.448 79 E N -1.626 118.582 120.200 0.013 0.000 2.035 79 E HA -0.326 4.031 4.350 0.011 0.000 0.204 79 E C 1.402 178.009 176.600 0.011 0.000 1.025 79 E CA 2.402 58.808 56.400 0.011 0.000 0.835 79 E CB -0.012 29.692 29.700 0.007 0.000 0.764 79 E HN -0.218 8.227 8.360 0.011 -0.077 0.457 80 E N -2.252 117.954 120.200 0.010 0.000 2.055 80 E HA -0.363 3.991 4.350 0.006 0.000 0.209 80 E C 0.883 177.491 176.600 0.013 0.000 1.036 80 E CA 1.832 58.237 56.400 0.009 0.000 0.849 80 E CB 0.257 29.962 29.700 0.007 0.000 0.767 80 E HN -0.808 7.775 8.360 0.009 -0.217 0.461 81 R N -0.558 119.953 120.500 0.019 0.000 2.504 81 R HA -0.175 4.179 4.340 0.025 0.000 0.291 81 R C 0.915 177.228 176.300 0.021 0.000 0.974 81 R CA 0.672 56.787 56.100 0.024 0.000 1.077 81 R CB 0.310 30.630 30.300 0.034 0.000 0.926 81 R HN -0.741 7.541 8.270 0.021 0.000 0.407 82 S N 3.823 119.535 115.700 0.020 0.000 2.356 82 S HA -0.153 4.325 4.470 0.014 0.000 0.223 82 S C 0.080 174.691 174.600 0.019 0.000 1.032 82 S CA 2.047 60.257 58.200 0.017 0.000 1.005 82 S CB 0.366 63.576 63.200 0.016 0.000 0.867 82 S HN 0.325 8.648 8.310 0.021 0.000 0.449 83 G N 0.201 109.014 108.800 0.022 0.000 2.366 83 G HA2 0.070 4.045 3.960 0.025 0.000 0.190 83 G HA3 0.070 4.042 3.960 0.020 0.000 0.190 83 G C -2.862 172.053 174.900 0.025 0.000 1.299 83 G CA -0.638 44.475 45.100 0.023 0.000 1.056 83 G HN -0.222 8.083 8.290 0.025 0.000 0.468 84 P HA 0.367 4.802 4.420 0.025 0.000 0.280 84 P C -0.280 177.032 177.300 0.020 0.000 1.244 84 P CA -0.457 62.657 63.100 0.022 0.000 0.784 84 P CB 0.814 32.526 31.700 0.020 0.000 0.913 85 S N 2.804 118.516 115.700 0.021 0.000 2.335 85 S HA -0.191 4.290 4.470 0.019 0.000 0.216 85 S C 2.009 176.619 174.600 0.015 0.000 1.032 85 S CA 2.353 60.564 58.200 0.019 0.000 1.000 85 S CB -0.163 63.048 63.200 0.020 0.000 0.928 85 S HN 0.221 8.544 8.310 0.023 0.000 0.434 86 S N 0.713 116.422 115.700 0.015 0.000 2.401 86 S HA -0.173 4.304 4.470 0.012 0.000 0.236 86 S C 0.944 175.551 174.600 0.012 0.000 1.058 86 S CA 1.450 59.658 58.200 0.013 0.000 1.151 86 S CB 0.190 63.398 63.200 0.013 0.000 1.049 86 S HN -0.177 8.143 8.310 0.016 0.000 0.432 87 G N 0.000 108.807 108.800 0.012 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 87 G CA 0.000 45.107 45.100 0.011 0.000 0.502 87 G HN 0.000 8.298 8.290 0.014 0.000 0.925