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 1rpr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKQEKTALN MARFIRSQTL TLLEKLNELD ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFGDDG ENL 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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N 3.421 117.941 114.554 -0.057 0.000 2.946 2 T HA -0.113 4.206 4.350 -0.050 0.000 0.311 2 T C 0.380 175.023 174.700 -0.095 0.000 1.063 2 T CA 1.096 63.153 62.100 -0.072 0.000 1.139 2 T CB 0.624 69.441 68.868 -0.084 0.000 0.994 2 T HN -0.251 8.236 8.240 -0.053 -0.278 0.547 3 K N 4.075 124.429 120.400 -0.077 0.000 2.360 3 K HA -0.402 3.875 4.320 -0.072 0.000 0.201 3 K C 2.126 178.659 176.600 -0.112 0.000 1.046 3 K CA 2.903 59.142 56.287 -0.080 0.000 0.940 3 K CB -0.353 32.111 32.500 -0.061 0.000 0.748 3 K HN 0.479 8.692 8.250 -0.061 0.000 0.465 4 Q N -0.081 119.637 119.800 -0.137 0.000 2.083 4 Q HA -0.252 4.009 4.340 -0.132 0.000 0.198 4 Q C 1.998 177.833 176.000 -0.275 0.000 0.969 4 Q CA 3.382 59.084 55.803 -0.169 0.000 0.838 4 Q CB -0.689 27.955 28.738 -0.157 0.000 0.900 4 Q HN 0.370 8.517 8.270 -0.124 0.048 0.436 5 E N -0.073 119.898 120.200 -0.380 0.000 2.058 5 E HA -0.452 3.194 4.350 -1.173 0.000 0.194 5 E C 2.241 178.651 176.600 -0.317 0.000 0.997 5 E CA 2.998 58.992 56.400 -0.677 0.000 0.801 5 E CB -0.390 28.956 29.700 -0.589 0.000 0.746 5 E HN -0.428 7.666 8.360 -0.299 0.086 0.450 6 K N -0.999 119.298 120.400 -0.172 0.000 2.103 6 K HA -0.262 4.034 4.320 -0.040 0.000 0.207 6 K C 2.307 178.857 176.600 -0.083 0.000 1.048 6 K CA 2.649 58.888 56.287 -0.082 0.000 0.930 6 K CB -0.699 31.765 32.500 -0.060 0.000 0.716 6 K HN -0.481 7.608 8.250 -0.172 0.057 0.444 7 T N 1.743 116.235 114.554 -0.103 0.000 2.777 7 T HA -0.321 3.983 4.350 -0.076 0.000 0.266 7 T C 1.583 176.243 174.700 -0.066 0.000 1.040 7 T CA 4.580 66.629 62.100 -0.084 0.000 1.141 7 T CB -0.422 68.394 68.868 -0.086 0.000 0.868 7 T HN -0.038 7.915 8.240 -0.127 0.211 0.444 8 A N 2.010 124.784 122.820 -0.077 0.000 1.858 8 A HA -0.238 4.087 4.320 0.008 0.000 0.216 8 A C 1.898 179.513 177.584 0.051 0.000 1.190 8 A CA 3.089 55.128 52.037 0.002 0.000 0.617 8 A CB -0.947 18.069 19.000 0.027 0.000 0.827 8 A HN 0.072 8.138 8.150 -0.140 0.000 0.443 9 L N -1.420 119.841 121.223 0.062 0.000 2.013 9 L HA -0.446 3.970 4.340 0.128 0.000 0.212 9 L C 1.581 178.373 176.870 -0.130 0.000 1.073 9 L CA 3.899 58.766 54.840 0.045 0.000 0.753 9 L CB -0.043 42.067 42.059 0.085 0.000 0.890 9 L HN 0.211 8.453 8.230 0.019 0.000 0.432 10 N N -1.081 117.559 118.700 -0.100 0.000 2.223 10 N HA -0.318 4.317 4.740 -0.175 0.000 0.185 10 N C 2.741 178.227 175.510 -0.041 0.000 1.016 10 N CA 3.071 56.056 53.050 -0.108 0.000 0.863 10 N CB -0.396 38.045 38.487 -0.076 0.000 0.983 10 N HN -0.004 8.166 8.380 -0.066 0.171 0.429 11 M N -0.386 119.206 119.600 -0.013 0.000 2.254 11 M HA -0.281 4.266 4.480 0.113 0.000 0.265 11 M C 1.400 177.747 176.300 0.077 0.000 1.066 11 M CA 3.942 59.279 55.300 0.061 0.000 1.123 11 M CB -0.131 32.491 32.600 0.036 0.000 1.388 11 M HN 0.055 8.210 8.290 -0.025 0.120 0.425 12 A N 0.311 123.135 122.820 0.006 0.000 1.858 12 A HA -0.357 3.974 4.320 0.017 0.000 0.216 12 A C 1.505 179.057 177.584 -0.053 0.000 1.190 12 A CA 3.548 55.583 52.037 -0.004 0.000 0.617 12 A CB -0.840 18.177 19.000 0.028 0.000 0.827 12 A HN 0.031 8.080 8.150 -0.010 0.095 0.443 13 R N -1.267 119.103 120.500 -0.217 0.000 2.127 13 R HA -0.339 3.895 4.340 -0.177 0.000 0.238 13 R C 1.746 178.019 176.300 -0.045 0.000 1.134 13 R CA 3.087 59.027 56.100 -0.267 0.000 0.975 13 R CB -0.154 29.789 30.300 -0.596 0.000 0.865 13 R HN -0.023 8.065 8.270 -0.305 0.000 0.447 14 F N 0.826 120.708 119.950 -0.114 0.000 2.084 14 F HA -0.253 4.247 4.527 -0.045 0.000 0.296 14 F C 1.505 177.292 175.800 -0.022 0.000 1.111 14 F CA 2.725 60.693 58.000 -0.055 0.000 1.224 14 F CB 0.118 39.089 39.000 -0.049 0.000 0.991 14 F HN -0.181 7.944 8.300 0.105 0.237 0.471 15 I N -0.336 120.157 120.570 -0.127 0.000 2.335 15 I HA -0.524 3.611 4.170 -0.396 -0.203 0.251 15 I C 2.367 178.368 176.117 -0.194 0.000 1.129 15 I CA 3.609 64.776 61.300 -0.221 0.000 1.402 15 I CB -0.382 37.587 38.000 -0.052 0.000 1.069 15 I HN 0.158 8.424 8.210 0.092 0.000 0.424 16 R N 0.743 121.166 120.500 -0.128 0.000 2.070 16 R HA -0.384 4.020 4.340 -0.105 -0.127 0.232 16 R C 2.629 178.947 176.300 0.030 0.000 1.138 16 R CA 3.676 59.719 56.100 -0.095 0.000 0.936 16 R CB -0.027 30.202 30.300 -0.119 0.000 0.839 16 R HN -0.145 7.960 8.270 -0.099 0.106 0.429 17 S N 0.309 115.981 115.700 -0.047 0.000 2.370 17 S HA -0.416 4.115 4.470 0.103 0.000 0.226 17 S C 1.825 176.332 174.600 -0.155 0.000 1.033 17 S CA 3.686 61.867 58.200 -0.032 0.000 1.011 17 S CB -0.398 62.772 63.200 -0.049 0.000 0.852 17 S HN -0.463 7.795 8.310 -0.086 0.000 0.457 18 Q N 2.000 121.551 119.800 -0.414 0.000 2.002 18 Q HA -0.355 3.756 4.340 -0.380 0.000 0.204 18 Q C 2.397 178.282 176.000 -0.192 0.000 0.988 18 Q CA 3.371 58.900 55.803 -0.455 0.000 0.843 18 Q CB -0.051 28.188 28.738 -0.832 0.000 0.908 18 Q HN 0.341 8.255 8.270 -0.573 0.012 0.420 19 T N 1.390 115.868 114.554 -0.127 0.000 2.849 19 T HA -0.296 4.027 4.350 -0.046 0.000 0.270 19 T C 1.907 176.588 174.700 -0.031 0.000 1.066 19 T CA 4.415 66.498 62.100 -0.029 0.000 1.130 19 T CB -0.498 68.393 68.868 0.038 0.000 0.864 19 T HN -0.069 7.964 8.240 -0.165 0.107 0.481 20 L N 2.184 123.390 121.223 -0.029 0.000 1.976 20 L HA -0.344 3.763 4.340 -0.389 0.000 0.209 20 L C 1.393 178.186 176.870 -0.128 0.000 1.071 20 L CA 3.593 58.309 54.840 -0.205 0.000 0.746 20 L CB -0.263 41.693 42.059 -0.172 0.000 0.890 20 L HN -0.139 7.965 8.230 0.037 0.149 0.432 21 T N 0.327 114.829 114.554 -0.087 0.000 2.849 21 T HA -0.346 4.153 4.350 -0.058 -0.183 0.270 21 T C 2.386 177.054 174.700 -0.053 0.000 1.066 21 T CA 4.521 66.584 62.100 -0.062 0.000 1.130 21 T CB -0.465 68.373 68.868 -0.050 0.000 0.864 21 T HN -0.076 8.114 8.240 -0.084 0.000 0.481 22 L N -0.018 121.171 121.223 -0.057 0.000 2.209 22 L HA -0.148 4.174 4.340 -0.030 0.000 0.207 22 L C 1.774 178.620 176.870 -0.040 0.000 1.094 22 L CA 2.130 56.947 54.840 -0.039 0.000 0.790 22 L CB -0.767 41.274 42.059 -0.031 0.000 0.932 22 L HN -0.360 7.666 8.230 -0.067 0.164 0.447 23 L N 0.759 121.947 121.223 -0.058 0.000 1.976 23 L HA -0.421 3.896 4.340 -0.039 0.000 0.209 23 L C 1.427 178.267 176.870 -0.050 0.000 1.071 23 L CA 3.490 58.295 54.840 -0.057 0.000 0.746 23 L CB -0.064 41.938 42.059 -0.095 0.000 0.890 23 L HN 0.106 8.179 8.230 -0.076 0.112 0.432 24 E N -1.782 118.382 120.200 -0.059 0.000 2.012 24 E HA -0.450 3.876 4.350 -0.041 0.000 0.197 24 E C 2.422 179.005 176.600 -0.030 0.000 1.007 24 E CA 3.012 59.386 56.400 -0.044 0.000 0.816 24 E CB -0.779 28.893 29.700 -0.046 0.000 0.762 24 E HN -0.338 7.976 8.360 -0.077 0.000 0.451 25 K N -1.226 119.157 120.400 -0.027 0.000 2.103 25 K HA -0.217 4.284 4.320 -0.015 -0.190 0.207 25 K C 2.703 179.294 176.600 -0.014 0.000 1.048 25 K CA 2.047 58.324 56.287 -0.018 0.000 0.930 25 K CB -0.506 31.985 32.500 -0.015 0.000 0.716 25 K HN -0.551 7.680 8.250 -0.033 0.000 0.444 26 L N -1.139 120.074 121.223 -0.016 0.000 2.217 26 L HA -0.290 4.045 4.340 -0.008 0.000 0.211 26 L C 1.767 178.630 176.870 -0.011 0.000 1.107 26 L CA 2.677 57.510 54.840 -0.012 0.000 0.783 26 L CB -0.489 41.564 42.059 -0.011 0.000 0.919 26 L HN 0.142 8.240 8.230 -0.021 0.120 0.442 27 N N -0.479 118.212 118.700 -0.015 0.000 2.084 27 N HA -0.376 4.357 4.740 -0.012 0.000 0.190 27 N C 2.335 177.838 175.510 -0.011 0.000 1.030 27 N CA 3.569 56.610 53.050 -0.014 0.000 0.849 27 N CB 0.160 38.636 38.487 -0.018 0.000 1.012 27 N HN -0.162 8.094 8.380 -0.020 0.112 0.423 28 E N -0.120 120.073 120.200 -0.012 0.000 2.204 28 E HA -0.258 4.087 4.350 -0.009 0.000 0.194 28 E C 1.382 177.978 176.600 -0.007 0.000 0.989 28 E CA 2.284 58.678 56.400 -0.009 0.000 0.824 28 E CB -0.008 29.686 29.700 -0.010 0.000 0.756 28 E HN -0.030 8.252 8.360 -0.014 0.070 0.477 29 L N -0.739 120.480 121.223 -0.006 0.000 2.672 29 L HA 0.065 4.403 4.340 -0.003 0.000 0.236 29 L C -0.949 175.919 176.870 -0.004 0.000 1.186 29 L CA -0.808 54.030 54.840 -0.004 0.000 0.977 29 L CB 0.196 42.253 42.059 -0.004 0.000 1.203 29 L HN -0.522 7.451 8.230 -0.008 0.252 0.448 30 D N -0.057 120.340 120.400 -0.004 0.000 3.082 30 D HA -0.413 4.289 4.640 -0.004 -0.065 0.234 30 D C -1.445 174.853 176.300 -0.003 0.000 1.159 30 D CA 0.772 54.770 54.000 -0.004 0.000 0.875 30 D CB -0.714 40.085 40.800 -0.003 0.000 0.946 30 D HN -0.453 7.696 8.370 -0.006 0.218 0.411 31 A N 1.492 124.309 122.820 -0.004 0.000 3.367 31 A HA 0.118 4.566 4.320 -0.002 -0.129 0.208 31 A C -1.382 176.200 177.584 -0.005 0.000 1.043 31 A CA -0.427 51.608 52.037 -0.003 0.000 1.079 31 A CB 1.072 20.071 19.000 -0.003 0.000 1.314 31 A HN -0.511 7.636 8.150 -0.006 0.000 0.668 32 D N 0.606 121.003 120.400 -0.005 0.000 2.144 32 D HA -0.398 4.237 4.640 -0.009 0.000 0.199 32 D C 0.807 177.105 176.300 -0.004 0.000 0.984 32 D CA 3.503 57.500 54.000 -0.006 0.000 0.834 32 D CB 0.531 41.328 40.800 -0.006 0.000 0.955 32 D HN 0.406 8.774 8.370 -0.004 0.000 0.465 33 E N -1.073 119.126 120.200 -0.002 0.000 2.058 33 E HA -0.392 3.958 4.350 0.000 0.000 0.194 33 E C 2.471 179.072 176.600 0.001 0.000 0.997 33 E CA 3.881 60.281 56.400 0.000 0.000 0.801 33 E CB -1.302 28.399 29.700 0.001 0.000 0.746 33 E HN 0.297 8.641 8.360 -0.002 0.015 0.450 34 Q N -1.527 118.274 119.800 0.001 0.000 2.167 34 Q HA -0.270 4.073 4.340 0.005 0.000 0.202 34 Q C 2.203 178.202 176.000 -0.001 0.000 0.970 34 Q CA 3.098 58.902 55.803 0.002 0.000 0.855 34 Q CB -0.942 27.796 28.738 0.001 0.000 0.911 34 Q HN -0.475 7.721 8.270 -0.000 0.074 0.438 35 A N 0.111 122.927 122.820 -0.006 0.000 1.902 35 A HA -0.343 3.968 4.320 -0.016 0.000 0.217 35 A C 1.649 179.228 177.584 -0.007 0.000 1.181 35 A CA 2.849 54.879 52.037 -0.012 0.000 0.623 35 A CB -0.893 18.097 19.000 -0.017 0.000 0.818 35 A HN -0.161 7.855 8.150 -0.006 0.131 0.443 36 D N -0.426 119.973 120.400 -0.002 0.000 2.087 36 D HA -0.322 4.319 4.640 0.001 0.000 0.192 36 D C 2.184 178.491 176.300 0.012 0.000 0.993 36 D CA 3.427 57.429 54.000 0.003 0.000 0.828 36 D CB -0.027 40.775 40.800 0.004 0.000 0.968 36 D HN -0.131 8.146 8.370 -0.002 0.092 0.448 37 I N -0.494 120.084 120.570 0.014 0.000 2.361 37 I HA -0.396 3.789 4.170 0.026 0.000 0.251 37 I C 2.178 178.315 176.117 0.033 0.000 1.133 37 I CA 3.502 64.816 61.300 0.024 0.000 1.413 37 I CB -0.229 37.783 38.000 0.021 0.000 1.073 37 I HN -0.479 7.737 8.210 0.010 0.000 0.424 38 C N -1.969 117.344 119.300 0.022 0.000 2.432 38 C HA -0.431 4.050 4.460 0.036 0.000 0.280 38 C C 1.551 176.573 174.990 0.053 0.000 1.353 38 C CA 5.362 64.396 59.018 0.027 0.000 1.766 38 C CB -0.505 27.234 27.740 -0.002 0.000 1.924 38 C HN 0.353 8.364 8.230 0.012 0.226 0.509 39 E N 1.328 121.551 120.200 0.039 0.000 2.072 39 E HA -0.309 4.080 4.350 0.065 0.000 0.190 39 E C 1.594 178.262 176.600 0.113 0.000 0.982 39 E CA 3.143 59.582 56.400 0.064 0.000 0.803 39 E CB -0.203 29.513 29.700 0.026 0.000 0.755 39 E HN -0.069 8.154 8.360 0.022 0.150 0.453 40 S N 0.179 115.926 115.700 0.077 0.000 2.383 40 S HA -0.257 4.256 4.470 0.071 0.000 0.227 40 S C 2.270 176.941 174.600 0.117 0.000 1.026 40 S CA 3.445 61.691 58.200 0.077 0.000 0.981 40 S CB 0.102 63.330 63.200 0.046 0.000 0.818 40 S HN -0.510 7.755 8.310 0.056 0.078 0.472 41 L N 2.120 123.413 121.223 0.116 0.000 2.141 41 L HA -0.243 4.194 4.340 0.161 0.000 0.209 41 L C 0.961 177.902 176.870 0.117 0.000 1.094 41 L CA 1.895 56.807 54.840 0.120 0.000 0.763 41 L CB -0.372 41.733 42.059 0.076 0.000 0.908 41 L HN 0.242 8.440 8.230 0.093 0.087 0.437 42 H N 1.088 120.175 119.070 0.028 0.000 2.265 42 H HA -0.376 4.173 4.556 -0.012 0.000 0.295 42 H C 2.050 177.401 175.328 0.038 0.000 1.084 42 H CA 3.985 60.040 56.048 0.012 0.000 1.261 42 H CB -0.211 29.554 29.762 0.005 0.000 1.360 42 H HN 0.161 8.331 8.280 0.192 0.226 0.487 43 D N -3.245 117.143 120.400 -0.020 0.000 2.289 43 D HA -0.176 4.323 4.640 -0.235 0.000 0.207 43 D C 2.054 178.380 176.300 0.043 0.000 0.966 43 D CA 2.276 56.227 54.000 -0.080 0.000 0.868 43 D CB 0.283 41.082 40.800 -0.002 0.000 0.943 43 D HN -0.596 7.853 8.370 0.132 0.000 0.514 44 H N 0.703 119.756 119.070 -0.028 0.000 2.423 44 H HA -0.200 4.348 4.556 -0.014 0.000 0.297 44 H C 1.629 176.949 175.328 -0.014 0.000 1.075 44 H CA 2.332 58.372 56.048 -0.013 0.000 1.342 44 H CB -0.089 29.674 29.762 0.001 0.000 1.395 44 H HN -0.146 8.129 8.280 0.160 0.102 0.530 45 A N -1.766 121.043 122.820 -0.019 0.000 1.930 45 A HA -0.271 3.944 4.320 -0.174 0.000 0.217 45 A C 2.210 179.778 177.584 -0.027 0.000 1.175 45 A CA 2.807 54.789 52.037 -0.091 0.000 0.627 45 A CB -0.675 18.279 19.000 -0.075 0.000 0.815 45 A HN 0.111 8.067 8.150 0.023 0.207 0.443 46 D N -1.598 118.789 120.400 -0.022 0.000 2.264 46 D HA -0.327 4.390 4.640 0.128 0.000 0.208 46 D C 1.321 177.664 176.300 0.073 0.000 0.966 46 D CA 2.863 56.888 54.000 0.041 0.000 0.864 46 D CB -0.382 40.394 40.800 -0.040 0.000 0.933 46 D HN -0.531 7.684 8.370 -0.063 0.117 0.499 47 E N -0.715 119.532 120.200 0.077 0.000 2.160 47 E HA -0.317 4.066 4.350 0.055 0.000 0.195 47 E C 2.010 178.652 176.600 0.071 0.000 0.991 47 E CA 3.084 59.539 56.400 0.092 0.000 0.810 47 E CB -0.379 29.445 29.700 0.206 0.000 0.742 47 E HN -0.298 7.939 8.360 0.092 0.178 0.466 48 L N -1.255 120.004 121.223 0.059 0.000 2.093 48 L HA -0.235 4.130 4.340 0.041 0.000 0.208 48 L C 2.161 179.114 176.870 0.138 0.000 1.085 48 L CA 2.493 57.369 54.840 0.060 0.000 0.755 48 L CB -1.401 40.676 42.059 0.030 0.000 0.904 48 L HN -0.375 7.751 8.230 0.032 0.124 0.435 49 Y N 0.724 121.022 120.300 -0.004 0.000 2.114 49 Y HA -0.399 4.174 4.550 0.039 0.000 0.284 49 Y C 1.996 177.895 175.900 -0.002 0.000 1.143 49 Y CA 2.046 60.153 58.100 0.012 0.000 1.135 49 Y CB -0.565 37.895 38.460 -0.000 0.000 0.980 49 Y HN -0.773 7.514 8.280 0.207 0.117 0.499 50 R N -1.491 119.041 120.500 0.053 0.000 2.097 50 R HA -0.568 3.666 4.340 -0.177 0.000 0.236 50 R C 2.636 178.912 176.300 -0.039 0.000 1.135 50 R CA 4.073 60.129 56.100 -0.073 0.000 0.934 50 R CB -0.305 29.953 30.300 -0.069 0.000 0.846 50 R HN 0.414 8.730 8.270 0.078 0.000 0.431 51 S N 0.124 115.808 115.700 -0.025 0.000 2.400 51 S HA -0.290 4.125 4.470 -0.092 0.000 0.232 51 S C 2.082 176.580 174.600 -0.170 0.000 1.025 51 S CA 3.800 61.951 58.200 -0.082 0.000 0.993 51 S CB -0.341 62.825 63.200 -0.058 0.000 0.808 51 S HN 0.187 8.499 8.310 0.003 0.000 0.478 52 C N 0.914 120.166 119.300 -0.081 0.000 2.446 52 C HA -0.151 3.893 4.460 -0.694 0.000 0.279 52 C C 1.666 176.628 174.990 -0.047 0.000 1.366 52 C CA 4.557 63.479 59.018 -0.160 0.000 1.763 52 C CB -0.573 27.311 27.740 0.241 0.000 1.929 52 C HN 0.263 8.293 8.230 0.035 0.221 0.509 53 L N 0.995 122.253 121.223 0.057 0.000 2.313 53 L HA -0.112 4.325 4.340 0.163 0.000 0.214 53 L C 0.494 177.353 176.870 -0.019 0.000 1.119 53 L CA 2.134 57.017 54.840 0.072 0.000 0.809 53 L CB -0.318 41.748 42.059 0.010 0.000 0.933 53 L HN 0.259 8.392 8.230 0.065 0.136 0.449 54 A N -0.342 122.421 122.820 -0.095 0.000 1.835 54 A HA -0.206 4.077 4.320 -0.062 0.000 0.213 54 A C 1.876 179.373 177.584 -0.144 0.000 1.210 54 A CA 2.538 54.514 52.037 -0.102 0.000 0.605 54 A CB -0.595 18.341 19.000 -0.107 0.000 0.860 54 A HN -0.246 7.676 8.150 -0.112 0.161 0.447 55 R N -2.080 118.238 120.500 -0.304 0.000 2.091 55 R HA -0.252 3.972 4.340 -0.192 0.000 0.238 55 R C 1.919 178.086 176.300 -0.222 0.000 1.136 55 R CA 2.395 58.269 56.100 -0.377 0.000 0.959 55 R CB 0.075 29.941 30.300 -0.725 0.000 0.856 55 R HN -0.178 7.880 8.270 -0.353 0.000 0.437 56 F N -3.747 116.221 119.950 0.030 0.000 2.343 56 F HA 0.171 4.711 4.527 0.022 0.000 0.286 56 F C 1.616 177.434 175.800 0.030 0.000 1.057 56 F CA -0.114 57.904 58.000 0.029 0.000 1.365 56 F CB 0.778 39.799 39.000 0.035 0.000 1.114 56 F HN -0.428 7.424 8.300 -0.555 0.115 0.545 57 G N -0.828 108.092 108.800 0.199 0.000 2.198 57 G HA2 -0.489 3.630 3.960 0.096 0.000 0.260 57 G HA3 -0.489 3.526 3.960 0.092 0.000 0.260 57 G C -1.433 173.554 174.900 0.145 0.000 1.025 57 G CA 0.335 45.510 45.100 0.125 0.000 0.769 57 G HN -0.451 7.847 8.290 0.169 0.093 0.507 58 D N -0.067 120.457 120.400 0.207 0.000 2.256 58 D HA 0.185 4.887 4.640 0.102 0.000 0.240 58 D C -1.502 174.883 176.300 0.142 0.000 1.062 58 D CA -0.645 53.440 54.000 0.142 0.000 0.832 58 D CB 1.482 42.346 40.800 0.107 0.000 1.135 58 D HN -0.637 7.890 8.370 0.299 0.023 0.484 59 D N 4.435 124.897 120.400 0.104 0.000 2.752 59 D HA 0.162 4.953 4.640 0.114 -0.083 0.313 59 D C -0.794 175.546 176.300 0.065 0.000 1.225 59 D CA -1.211 52.855 54.000 0.109 0.000 0.976 59 D CB 2.374 43.258 40.800 0.139 0.000 1.443 59 D HN 0.015 8.433 8.370 0.081 0.000 0.515 60 G N -0.890 107.945 108.800 0.058 0.000 2.604 60 G HA2 -0.208 3.775 3.960 0.039 0.000 0.225 60 G HA3 -0.208 3.770 3.960 0.030 0.000 0.225 60 G C -0.424 174.490 174.900 0.024 0.000 1.059 60 G CA -0.188 44.934 45.100 0.037 0.000 1.203 60 G HN 0.325 8.659 8.290 0.072 0.000 0.630 61 E N 1.800 122.017 120.200 0.028 0.000 1.814 61 E HA 0.060 4.412 4.350 0.004 0.000 0.264 61 E C -0.477 176.130 176.600 0.012 0.000 1.179 61 E CA -1.160 55.249 56.400 0.015 0.000 0.972 61 E CB -1.574 28.138 29.700 0.021 0.000 1.077 61 E HN 0.152 8.537 8.360 0.041 0.000 0.417 62 N N 1.814 120.517 118.700 0.005 0.000 3.020 62 N HA 0.224 4.967 4.740 0.005 0.000 0.248 62 N C -1.226 174.282 175.510 -0.003 0.000 1.480 62 N CA -0.485 52.568 53.050 0.004 0.000 0.874 62 N CB 1.585 40.076 38.487 0.007 0.000 1.433 62 N HN -0.277 8.103 8.380 0.001 0.000 0.530 63 L N 0.000 121.221 121.223 -0.003 0.000 2.949 63 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 63 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 63 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 63 L HN 0.000 8.230 8.230 -0.001 0.000 0.502