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 1l5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVLDLDVRTc LPcGPGGKGR cFGPSIccGD ELGcFVGTAE ALRcQEENYL DATA SEQUENCE PSPcQSGQKP cGSGGRcAAA GIccSPDGcE EDPAcDPEAA FS 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 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 V N -3.885 116.017 119.914 -0.019 0.000 3.561 2 V HA 0.396 4.504 4.120 -0.020 0.000 0.290 2 V C -0.735 175.344 176.094 -0.025 0.000 1.052 2 V CA -1.817 60.471 62.300 -0.020 0.000 0.973 2 V CB 1.505 33.319 31.823 -0.014 0.000 1.243 2 V HN 0.057 8.238 8.190 -0.015 0.000 0.432 3 L N -2.529 118.681 121.223 -0.022 0.000 2.472 3 L HA -0.028 4.293 4.340 -0.031 0.000 0.260 3 L C -0.031 176.826 176.870 -0.021 0.000 1.209 3 L CA 0.218 55.044 54.840 -0.024 0.000 0.817 3 L CB -0.027 42.020 42.059 -0.020 0.000 1.106 3 L HN -0.107 8.112 8.230 -0.019 0.000 0.479 4 D N -0.129 120.258 120.400 -0.022 0.000 2.191 4 D HA -0.101 4.530 4.640 -0.016 0.000 0.221 4 D C -0.315 175.978 176.300 -0.012 0.000 1.006 4 D CA 2.316 56.305 54.000 -0.017 0.000 0.910 4 D CB 0.766 41.554 40.800 -0.020 0.000 1.031 4 D HN 0.106 8.460 8.370 -0.025 0.000 0.447 5 L N -4.380 116.835 121.223 -0.012 0.000 3.266 5 L HA 0.291 4.626 4.340 -0.008 0.000 0.226 5 L C -0.056 176.809 176.870 -0.010 0.000 1.816 5 L CA -1.042 53.793 54.840 -0.009 0.000 1.794 5 L CB 0.059 42.114 42.059 -0.007 0.000 1.852 5 L HN -0.512 7.709 8.230 -0.015 0.000 0.539 6 D N 0.178 120.574 120.400 -0.008 0.000 2.123 6 D HA -0.045 4.590 4.640 -0.008 0.000 0.200 6 D C 0.240 176.535 176.300 -0.009 0.000 0.976 6 D CA 2.215 56.210 54.000 -0.008 0.000 0.831 6 D CB 0.408 41.205 40.800 -0.006 0.000 0.974 6 D HN 0.161 8.527 8.370 -0.007 0.000 0.469 7 V N -4.047 115.861 119.914 -0.010 0.000 2.339 7 V HA 0.185 4.298 4.120 -0.011 0.000 0.261 7 V C -0.431 175.654 176.094 -0.016 0.000 1.058 7 V CA -1.981 60.312 62.300 -0.012 0.000 0.897 7 V CB -0.620 31.197 31.823 -0.010 0.000 1.052 7 V HN -0.484 7.701 8.190 -0.009 0.000 0.480 8 R N 8.661 129.150 120.500 -0.019 0.000 3.141 8 R HA 0.013 4.338 4.340 -0.026 0.000 0.244 8 R C -0.282 176.000 176.300 -0.031 0.000 1.161 8 R CA 0.347 56.432 56.100 -0.025 0.000 1.091 8 R CB 0.523 30.808 30.300 -0.026 0.000 0.957 8 R HN -0.218 8.042 8.270 -0.017 0.000 0.512 9 T N -3.511 111.017 114.554 -0.043 0.000 1.586 9 T HA -0.320 3.986 4.350 -0.073 0.000 0.639 9 T C 0.092 174.762 174.700 -0.050 0.000 0.947 9 T CA 0.534 62.602 62.100 -0.054 0.000 3.397 9 T CB -0.568 68.274 68.868 -0.043 0.000 1.950 9 T HN -0.059 8.153 8.240 -0.045 0.000 0.385 10 c N 4.723 123.285 118.600 -0.063 0.000 2.962 10 c HA -0.299 4.248 4.570 -0.038 0.000 0.270 10 c C 0.591 174.657 174.090 -0.039 0.000 1.397 10 c CA 2.049 58.348 56.329 -0.051 0.000 1.864 10 c CB 0.070 42.542 42.510 -0.062 0.000 2.095 10 c HN 0.106 8.286 8.230 -0.082 0.000 0.671 11 L N 2.852 124.058 121.223 -0.029 0.000 2.453 11 L HA 0.203 4.533 4.340 -0.018 0.000 0.272 11 L C -1.919 174.942 176.870 -0.014 0.000 1.182 11 L CA -0.367 54.462 54.840 -0.020 0.000 0.858 11 L CB 0.440 42.488 42.059 -0.018 0.000 1.120 11 L HN 0.478 8.691 8.230 -0.028 0.000 0.474 12 P HA 0.182 4.738 4.420 0.012 -0.129 0.291 12 P C -1.208 176.093 177.300 0.003 0.000 1.287 12 P CA -0.294 62.807 63.100 0.002 0.000 0.767 12 P CB 0.873 32.571 31.700 -0.003 0.000 1.290 13 c N -3.117 115.484 118.600 0.001 0.000 3.293 13 c HA 0.008 4.548 4.570 -0.050 0.000 0.362 13 c C -0.783 173.259 174.090 -0.079 0.000 1.539 13 c CA -0.700 55.608 56.329 -0.034 0.000 1.201 13 c CB 2.625 45.136 42.510 0.002 0.000 1.770 13 c HN 0.067 8.270 8.230 0.009 0.033 0.440 14 G N 1.168 109.859 108.800 -0.182 0.000 2.596 14 G HA2 -0.311 3.412 3.960 -0.396 0.000 0.295 14 G HA3 -0.311 3.530 3.960 -0.199 0.000 0.295 14 G C -3.003 171.816 174.900 -0.135 0.000 1.240 14 G CA 0.633 45.591 45.100 -0.238 0.000 0.985 14 G HN -0.101 8.056 8.290 -0.222 0.000 0.555 15 P HA 0.055 4.442 4.420 -0.054 0.000 0.288 15 P C 0.146 177.429 177.300 -0.029 0.000 1.363 15 P CA -0.059 63.011 63.100 -0.049 0.000 0.837 15 P CB -0.590 31.093 31.700 -0.029 0.000 0.981 16 G N 6.921 115.704 108.800 -0.028 0.000 4.754 16 G HA2 -0.373 3.578 3.960 -0.016 0.000 0.222 16 G HA3 -0.373 3.581 3.960 -0.011 0.000 0.222 16 G C -0.523 174.368 174.900 -0.015 0.000 1.377 16 G CA 0.682 45.772 45.100 -0.017 0.000 0.942 16 G HN 0.437 8.706 8.290 -0.035 0.000 0.671 17 G N 0.936 109.730 108.800 -0.010 0.000 4.990 17 G HA2 0.025 4.061 3.960 -0.008 0.000 0.221 17 G HA3 0.025 3.983 3.960 -0.002 0.000 0.221 17 G C -0.651 174.256 174.900 0.011 0.000 0.986 17 G CA -0.158 44.940 45.100 -0.003 0.000 1.002 17 G HN -0.094 8.132 8.290 -0.008 0.059 0.531 18 K N 0.253 120.660 120.400 0.013 0.000 2.103 18 K HA -0.075 4.265 4.320 0.033 0.000 0.204 18 K C 0.868 177.506 176.600 0.062 0.000 1.052 18 K CA 0.556 56.863 56.287 0.033 0.000 0.945 18 K CB 0.356 32.875 32.500 0.031 0.000 0.722 18 K HN -0.573 7.677 8.250 -0.001 0.000 0.443 19 G N -3.393 105.442 108.800 0.057 0.000 2.642 19 G HA2 0.257 4.323 3.960 0.176 0.000 0.291 19 G HA3 0.257 4.275 3.960 0.096 0.000 0.291 19 G C -2.367 172.607 174.900 0.124 0.000 1.345 19 G CA -1.820 43.351 45.100 0.119 0.000 1.043 19 G HN -0.396 7.809 8.290 0.020 0.096 0.528 20 R N -5.288 115.352 120.500 0.232 0.000 2.756 20 R HA 0.363 4.964 4.340 0.074 -0.216 0.273 20 R C -1.641 174.819 176.300 0.267 0.000 1.030 20 R CA -1.110 55.080 56.100 0.149 0.000 0.887 20 R CB 2.075 32.385 30.300 0.016 0.000 1.274 20 R HN -0.605 7.896 8.270 0.385 0.000 0.461 21 c N -1.265 117.401 118.600 0.110 0.000 2.539 21 c HA 0.323 5.182 4.570 0.264 -0.130 0.392 21 c C -0.457 173.701 174.090 0.113 0.000 1.269 21 c CA 1.695 58.123 56.329 0.165 0.000 2.250 21 c CB -0.041 42.496 42.510 0.045 0.000 2.584 21 c HN -0.139 8.099 8.230 0.013 0.000 0.589 22 F N 0.721 120.675 119.950 0.006 0.000 2.056 22 F HA 0.300 4.831 4.527 0.007 0.000 0.210 22 F C 1.720 177.523 175.800 0.005 0.000 1.238 22 F CA 0.784 58.789 58.000 0.008 0.000 1.288 22 F CB 1.478 40.487 39.000 0.016 0.000 1.811 22 F HN -0.455 8.092 8.300 0.411 0.000 0.251 23 G N -1.379 107.567 108.800 0.243 0.000 2.535 23 G HA2 0.068 4.083 3.960 0.091 0.000 0.210 23 G HA3 0.068 4.094 3.960 0.109 0.000 0.210 23 G C -1.395 173.553 174.900 0.079 0.000 1.593 23 G CA 0.891 46.063 45.100 0.120 0.000 0.948 23 G HN 0.346 8.829 8.290 0.321 0.000 0.476 24 P HA 0.220 4.661 4.420 0.035 0.000 0.299 24 P C 0.190 177.513 177.300 0.039 0.000 1.363 24 P CA -0.652 62.474 63.100 0.042 0.000 0.837 24 P CB 1.081 32.801 31.700 0.033 0.000 2.115 25 S N -0.473 115.243 115.700 0.027 0.000 3.593 25 S HA -0.083 4.393 4.470 0.009 0.000 0.224 25 S C -1.490 173.128 174.600 0.030 0.000 1.333 25 S CA -0.114 58.097 58.200 0.019 0.000 1.164 25 S CB -1.256 61.951 63.200 0.012 0.000 1.281 25 S HN 0.065 8.389 8.310 0.025 0.000 0.457 26 I N -0.598 120.003 120.570 0.052 0.000 2.892 26 I HA 0.187 4.383 4.170 0.044 0.000 0.306 26 I C -2.302 173.876 176.117 0.103 0.000 1.078 26 I CA -0.850 60.487 61.300 0.061 0.000 1.032 26 I CB 4.399 42.430 38.000 0.052 0.000 1.229 26 I HN 0.137 8.269 8.210 0.062 0.116 0.435 27 c N 5.556 124.201 118.600 0.075 0.000 2.811 27 c HA 0.584 5.466 4.570 0.264 -0.153 0.352 27 c C -2.201 171.895 174.090 0.011 0.000 1.098 27 c CA -0.332 56.064 56.329 0.111 0.000 1.295 27 c CB 2.579 45.131 42.510 0.071 0.000 1.758 27 c HN 0.062 8.317 8.230 0.043 0.000 0.488 28 c N 5.078 123.571 118.600 -0.178 0.000 2.705 28 c HA 0.473 5.204 4.570 0.105 -0.098 0.369 28 c C -0.880 173.178 174.090 -0.053 0.000 1.069 28 c CA -0.301 55.862 56.329 -0.276 0.000 1.260 28 c CB 3.790 45.770 42.510 -0.883 0.000 1.764 28 c HN 0.217 8.439 8.230 -0.013 0.000 0.469 29 G N 3.762 112.661 108.800 0.165 0.000 2.319 29 G HA2 0.170 4.263 3.960 0.222 0.000 0.308 29 G HA3 0.170 4.241 3.960 0.185 0.000 0.308 29 G C -0.470 174.505 174.900 0.124 0.000 1.117 29 G CA -0.513 44.695 45.100 0.180 0.000 0.903 29 G HN 0.928 9.342 8.290 0.326 0.072 0.436 30 D N 6.363 126.842 120.400 0.133 0.000 2.087 30 D HA -0.329 4.478 4.640 0.053 -0.136 0.192 30 D C 0.510 176.848 176.300 0.064 0.000 0.993 30 D CA 3.111 57.162 54.000 0.085 0.000 0.828 30 D CB 0.505 41.365 40.800 0.100 0.000 0.968 30 D HN 0.431 8.917 8.370 0.193 0.000 0.448 31 E N -4.468 115.775 120.200 0.072 0.000 2.365 31 E HA -0.086 4.292 4.350 0.047 0.000 0.188 31 E C -0.484 176.162 176.600 0.075 0.000 1.102 31 E CA 0.766 57.201 56.400 0.059 0.000 0.927 31 E CB -0.932 28.799 29.700 0.051 0.000 1.073 31 E HN 0.143 8.553 8.360 0.084 0.000 0.467 32 L N -1.519 119.767 121.223 0.104 0.000 3.447 32 L HA 0.271 4.699 4.340 0.147 0.000 0.353 32 L C -0.878 176.162 176.870 0.285 0.000 1.338 32 L CA -0.287 54.654 54.840 0.168 0.000 0.899 32 L CB 0.464 42.610 42.059 0.145 0.000 1.332 32 L HN -0.164 7.929 8.230 0.097 0.195 0.608 33 G N -1.097 107.763 108.800 0.101 0.000 2.960 33 G HA2 -0.425 3.522 3.960 -0.125 0.000 0.267 33 G HA3 -0.425 3.402 3.960 -0.222 0.000 0.267 33 G C -2.098 172.707 174.900 -0.159 0.000 1.492 33 G CA 0.387 45.429 45.100 -0.096 0.000 0.953 33 G HN -0.791 7.535 8.290 0.059 0.000 0.555 34 c N 1.634 119.956 118.600 -0.465 0.000 2.295 34 c HA 0.027 4.501 4.570 -0.159 0.000 0.331 34 c C -0.954 172.766 174.090 -0.618 0.000 1.280 34 c CA 0.091 56.195 56.329 -0.375 0.000 1.746 34 c CB -0.706 41.632 42.510 -0.287 0.000 2.328 34 c HN 0.277 8.225 8.230 -0.471 0.000 0.521 35 F N 6.908 126.785 119.950 -0.121 0.000 2.539 35 F HA 0.209 4.696 4.527 -0.066 0.000 0.328 35 F C -1.675 174.079 175.800 -0.076 0.000 1.148 35 F CA -2.115 55.837 58.000 -0.078 0.000 0.940 35 F CB 2.506 41.474 39.000 -0.054 0.000 1.194 35 F HN 0.999 9.372 8.300 0.293 0.103 0.438 36 V N 3.523 123.483 119.914 0.076 0.000 2.334 36 V HA 0.121 4.266 4.120 0.042 0.000 0.267 36 V C 0.174 176.297 176.094 0.050 0.000 1.040 36 V CA -0.915 61.410 62.300 0.041 0.000 0.866 36 V CB -0.850 30.975 31.823 0.003 0.000 1.019 36 V HN 0.040 8.251 8.190 0.036 0.000 0.468 37 G N 6.301 115.129 108.800 0.047 0.000 2.258 37 G HA2 -0.387 3.582 3.960 0.015 0.000 0.274 37 G HA3 -0.387 3.585 3.960 0.021 0.000 0.274 37 G C -0.836 174.088 174.900 0.040 0.000 1.021 37 G CA 1.115 46.232 45.100 0.029 0.000 0.798 37 G HN 0.172 8.491 8.290 0.049 0.000 0.507 38 T N -0.980 113.621 114.554 0.079 0.000 2.897 38 T HA 0.194 4.586 4.350 0.070 0.000 0.278 38 T C 0.517 175.244 174.700 0.046 0.000 0.981 38 T CA -1.207 60.953 62.100 0.100 0.000 0.973 38 T CB 1.108 70.109 68.868 0.221 0.000 1.092 38 T HN -0.727 7.542 8.240 0.109 0.037 0.543 39 A N 2.792 125.636 122.820 0.041 0.000 1.881 39 A HA -0.359 3.948 4.320 -0.022 0.000 0.219 39 A C 1.982 179.493 177.584 -0.121 0.000 1.215 39 A CA 3.508 55.532 52.037 -0.021 0.000 0.648 39 A CB -0.623 18.377 19.000 0.001 0.000 0.832 39 A HN 0.508 8.703 8.150 0.075 0.000 0.455 40 E N -2.556 117.488 120.200 -0.260 0.000 2.526 40 E HA -0.195 3.898 4.350 -0.428 0.000 0.198 40 E C -0.038 176.224 176.600 -0.563 0.000 1.091 40 E CA 1.628 57.642 56.400 -0.644 0.000 0.880 40 E CB -0.889 27.869 29.700 -1.570 0.000 0.873 40 E HN 0.432 8.716 8.360 -0.128 0.000 0.527 41 A N -1.035 121.647 122.820 -0.230 0.000 2.192 41 A HA 0.447 4.701 4.320 -0.109 0.000 0.208 41 A C 1.167 178.712 177.584 -0.066 0.000 1.220 41 A CA 0.911 52.895 52.037 -0.087 0.000 0.900 41 A CB 0.837 19.867 19.000 0.050 0.000 0.937 41 A HN 0.409 8.221 8.150 -0.140 0.255 0.487 42 L N -2.141 119.037 121.223 -0.075 0.000 2.357 42 L HA -0.312 3.988 4.340 -0.066 0.000 0.220 42 L C 1.743 178.558 176.870 -0.092 0.000 1.123 42 L CA 1.259 56.055 54.840 -0.074 0.000 0.782 42 L CB -2.485 39.535 42.059 -0.064 0.000 0.910 42 L HN 0.137 8.318 8.230 -0.081 0.000 0.442 43 R N 0.068 120.516 120.500 -0.087 0.000 2.211 43 R HA -0.296 3.996 4.340 -0.080 0.000 0.240 43 R C 2.529 178.781 176.300 -0.079 0.000 1.144 43 R CA 2.562 58.615 56.100 -0.078 0.000 0.992 43 R CB -0.796 29.465 30.300 -0.064 0.000 0.869 43 R HN 0.146 8.294 8.270 -0.098 0.063 0.462 44 c N 0.523 119.081 118.600 -0.070 0.000 2.539 44 c HA 0.194 4.733 4.570 -0.053 0.000 0.271 44 c C 2.391 176.395 174.090 -0.144 0.000 1.412 44 c CA 0.584 56.873 56.329 -0.067 0.000 1.729 44 c CB -2.352 40.148 42.510 -0.017 0.000 1.739 44 c HN 0.253 8.296 8.230 -0.060 0.151 0.570 45 Q N 1.073 120.742 119.800 -0.218 0.000 2.234 45 Q HA -0.337 3.779 4.340 -0.373 0.000 0.206 45 Q C 1.715 177.320 176.000 -0.659 0.000 0.980 45 Q CA 3.274 58.815 55.803 -0.437 0.000 0.869 45 Q CB -0.126 28.344 28.738 -0.445 0.000 0.912 45 Q HN 0.732 8.687 8.270 -0.174 0.210 0.436 46 E N -1.945 118.046 120.200 -0.350 0.000 2.358 46 E HA -0.133 4.084 4.350 -0.221 0.000 0.195 46 E C 1.624 178.170 176.600 -0.090 0.000 1.010 46 E CA 2.064 58.348 56.400 -0.194 0.000 0.856 46 E CB -0.941 28.716 29.700 -0.072 0.000 0.795 46 E HN -0.607 7.575 8.360 -0.236 0.037 0.504 47 E N -1.159 118.980 120.200 -0.101 0.000 2.511 47 E HA -0.099 4.241 4.350 -0.017 0.000 0.196 47 E C -0.424 176.166 176.600 -0.017 0.000 1.066 47 E CA 0.563 56.939 56.400 -0.040 0.000 0.871 47 E CB 0.241 29.924 29.700 -0.029 0.000 0.863 47 E HN 0.206 8.260 8.360 -0.141 0.221 0.520 48 N N -5.216 113.468 118.700 -0.028 0.000 2.301 48 N HA 0.119 4.897 4.740 0.063 0.000 0.247 48 N C -0.257 175.403 175.510 0.250 0.000 1.347 48 N CA 0.160 53.246 53.050 0.060 0.000 0.844 48 N CB 0.235 38.740 38.487 0.032 0.000 1.332 48 N HN -0.613 7.607 8.380 -0.114 0.092 0.494 49 Y N -1.600 118.703 120.300 0.005 0.000 2.444 49 Y HA 0.174 4.726 4.550 0.003 0.000 0.252 49 Y C -0.688 175.213 175.900 0.002 0.000 1.091 49 Y CA 0.320 58.422 58.100 0.003 0.000 1.276 49 Y CB 1.742 40.203 38.460 0.002 0.000 1.170 49 Y HN -0.663 7.619 8.280 0.164 0.097 0.517 50 L N 1.230 122.547 121.223 0.157 0.000 2.529 50 L HA 0.543 4.924 4.340 0.068 0.000 0.260 50 L C -2.925 173.978 176.870 0.056 0.000 0.997 50 L CA -2.540 52.350 54.840 0.083 0.000 0.885 50 L CB 2.356 44.458 42.059 0.071 0.000 1.185 50 L HN -0.404 7.915 8.230 0.148 0.000 0.442 51 P HA -0.003 4.436 4.420 0.033 0.000 0.250 51 P C -1.230 176.083 177.300 0.022 0.000 1.161 51 P CA 0.742 63.861 63.100 0.031 0.000 0.863 51 P CB -0.213 31.502 31.700 0.025 0.000 0.827 52 S N 3.786 119.497 115.700 0.019 0.000 2.643 52 S HA 0.448 4.924 4.470 0.010 0.000 0.270 52 S C -2.646 171.958 174.600 0.007 0.000 1.166 52 S CA -1.888 56.319 58.200 0.012 0.000 0.815 52 S CB 1.261 64.469 63.200 0.012 0.000 1.139 52 S HN -0.223 8.100 8.310 0.021 0.000 0.472 53 P HA 0.161 4.579 4.420 -0.003 0.000 0.277 53 P C -1.862 175.433 177.300 -0.009 0.000 1.276 53 P CA 0.036 63.133 63.100 -0.004 0.000 0.788 53 P CB 0.636 32.332 31.700 -0.006 0.000 1.114 54 c N -2.103 116.488 118.600 -0.016 0.000 3.224 54 c HA 0.040 4.670 4.570 -0.027 -0.077 0.348 54 c C -2.317 171.750 174.090 -0.038 0.000 1.242 54 c CA -0.241 56.072 56.329 -0.026 0.000 1.180 54 c CB 1.821 44.317 42.510 -0.023 0.000 1.458 54 c HN 0.119 8.339 8.230 -0.015 0.000 0.485 55 Q N 2.716 122.481 119.800 -0.058 0.000 2.456 55 Q HA 0.291 4.591 4.340 -0.067 0.000 0.283 55 Q C -2.007 173.914 176.000 -0.133 0.000 1.084 55 Q CA -0.185 55.571 55.803 -0.077 0.000 0.801 55 Q CB 3.620 32.319 28.738 -0.065 0.000 1.434 55 Q HN 0.130 8.364 8.270 -0.060 0.000 0.419 56 S N 1.542 117.140 115.700 -0.170 0.000 2.851 56 S HA 0.383 4.627 4.470 -0.375 0.000 0.317 56 S C -0.666 173.771 174.600 -0.271 0.000 1.144 56 S CA -0.780 57.229 58.200 -0.319 0.000 0.862 56 S CB 2.701 65.660 63.200 -0.400 0.000 1.259 56 S HN 0.253 8.487 8.310 -0.128 0.000 0.564 57 G N 0.062 108.636 108.800 -0.376 0.000 3.712 57 G HA2 0.234 4.121 3.960 -0.121 0.000 0.327 57 G HA3 0.234 4.099 3.960 -0.159 0.000 0.327 57 G C -1.608 173.236 174.900 -0.093 0.000 1.566 57 G CA 0.317 45.305 45.100 -0.186 0.000 0.953 57 G HN 0.363 8.238 8.290 -0.693 0.000 0.488 58 Q N 4.108 123.891 119.800 -0.029 0.000 2.563 58 Q HA 0.218 4.825 4.340 0.166 -0.168 0.232 58 Q C -0.799 175.232 176.000 0.052 0.000 1.106 58 Q CA -1.532 54.317 55.803 0.077 0.000 0.913 58 Q CB 0.747 29.544 28.738 0.099 0.000 1.175 58 Q HN -0.093 8.146 8.270 -0.053 0.000 0.540 59 K N 3.501 123.934 120.400 0.054 0.000 2.361 59 K HA 0.134 4.466 4.320 0.021 0.000 0.283 59 K C -1.598 175.022 176.600 0.032 0.000 1.078 59 K CA -2.075 54.232 56.287 0.033 0.000 1.041 59 K CB -1.551 30.967 32.500 0.030 0.000 0.932 59 K HN -0.103 8.190 8.250 0.072 0.000 0.462 60 P HA -0.281 4.152 4.420 0.023 0.000 0.269 60 P C -1.141 176.167 177.300 0.013 0.000 1.200 60 P CA 0.878 63.989 63.100 0.018 0.000 0.779 60 P CB 0.308 32.014 31.700 0.011 0.000 0.841 61 c N -3.916 114.690 118.600 0.010 0.000 3.302 61 c HA 0.225 4.796 4.570 0.001 0.000 0.347 61 c C 0.677 174.768 174.090 0.001 0.000 1.218 61 c CA -1.653 54.678 56.329 0.004 0.000 1.234 61 c CB 3.366 45.877 42.510 0.002 0.000 1.551 61 c HN 0.182 8.419 8.230 0.012 0.000 0.501 62 G N -1.640 107.159 108.800 -0.002 0.000 2.708 62 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.210 62 G HA3 -0.202 3.756 3.960 -0.005 0.000 0.210 62 G C 0.313 175.211 174.900 -0.004 0.000 1.141 62 G CA 1.200 46.299 45.100 -0.003 0.000 0.788 62 G HN 0.360 8.648 8.290 -0.004 0.000 0.531 63 S N 1.194 116.891 115.700 -0.005 0.000 3.513 63 S HA -0.046 4.419 4.470 -0.008 0.000 0.209 63 S C -0.071 174.526 174.600 -0.004 0.000 1.446 63 S CA -2.139 56.057 58.200 -0.007 0.000 1.150 63 S CB -1.321 61.872 63.200 -0.011 0.000 1.266 63 S HN -0.519 7.689 8.310 -0.004 0.100 0.502 64 G N 1.256 110.055 108.800 -0.002 0.000 2.321 64 G HA2 -0.417 3.543 3.960 0.001 0.000 0.287 64 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.287 64 G C -0.824 174.078 174.900 0.004 0.000 1.018 64 G CA 0.960 46.060 45.100 0.000 0.000 0.855 64 G HN -0.330 7.879 8.290 -0.002 0.079 0.507 65 G N -2.986 105.819 108.800 0.007 0.000 2.367 65 G HA2 0.148 4.118 3.960 0.017 0.000 0.272 65 G HA3 0.148 4.373 3.960 0.017 -0.255 0.272 65 G C -2.694 172.218 174.900 0.020 0.000 1.271 65 G CA 0.330 45.440 45.100 0.015 0.000 0.893 65 G HN -0.700 7.572 8.290 0.005 0.021 0.485 66 R N -2.885 117.636 120.500 0.034 0.000 2.778 66 R HA 0.554 4.899 4.340 0.030 0.013 0.277 66 R C -1.355 174.978 176.300 0.055 0.000 0.977 66 R CA -3.690 52.436 56.100 0.043 0.000 0.950 66 R CB 1.659 31.991 30.300 0.054 0.000 1.165 66 R HN -0.082 8.213 8.270 0.042 0.000 0.474 67 c N -0.274 118.357 118.600 0.052 0.000 2.745 67 c HA 0.527 5.272 4.570 0.030 -0.157 0.387 67 c C -0.461 173.699 174.090 0.116 0.000 1.312 67 c CA 0.613 56.974 56.329 0.054 0.000 2.204 67 c CB 0.707 43.241 42.510 0.040 0.000 2.686 67 c HN 0.823 8.955 8.230 0.042 0.123 0.705 68 A N 2.752 125.629 122.820 0.096 0.000 1.497 68 A HA 0.335 4.900 4.320 0.408 0.000 0.153 68 A C -1.192 176.426 177.584 0.057 0.000 1.527 68 A CA 0.382 52.526 52.037 0.178 0.000 2.655 68 A CB 1.012 20.018 19.000 0.010 0.000 2.828 68 A HN 0.659 8.741 8.150 0.039 0.091 1.298 69 A N 0.321 123.070 122.820 -0.119 0.000 2.296 69 A HA -0.034 4.387 4.320 -0.017 -0.111 0.276 69 A C -0.274 177.283 177.584 -0.045 0.000 1.356 69 A CA -1.021 50.963 52.037 -0.088 0.000 0.825 69 A CB 0.555 19.450 19.000 -0.174 0.000 1.308 69 A HN 0.143 8.158 8.150 -0.225 0.000 0.515 70 A N -0.082 122.712 122.820 -0.044 0.000 2.500 70 A HA -0.268 4.186 4.320 -0.011 -0.141 0.281 70 A C 0.419 177.975 177.584 -0.046 0.000 1.092 70 A CA 0.893 52.908 52.037 -0.036 0.000 0.909 70 A CB -1.215 17.753 19.000 -0.052 0.000 0.958 70 A HN -0.309 7.797 8.150 -0.045 0.018 0.535 71 G N 1.250 110.033 108.800 -0.028 0.000 2.321 71 G HA2 -0.392 3.580 3.960 -0.025 0.000 0.287 71 G HA3 -0.392 3.698 3.960 -0.036 -0.152 0.287 71 G C -0.381 174.494 174.900 -0.040 0.000 1.018 71 G CA 0.437 45.518 45.100 -0.032 0.000 0.855 71 G HN 0.432 8.845 8.290 -0.014 -0.131 0.507 72 I N -0.868 119.674 120.570 -0.046 0.000 2.677 72 I HA 0.273 4.716 4.170 -0.065 -0.312 0.305 72 I C -1.082 175.016 176.117 -0.033 0.000 0.988 72 I CA -1.165 60.098 61.300 -0.061 0.000 1.260 72 I CB 1.809 39.743 38.000 -0.111 0.000 1.410 72 I HN 0.371 8.403 8.210 -0.040 0.154 0.523 73 c N 6.222 124.802 118.600 -0.033 0.000 2.571 73 c HA 0.453 5.209 4.570 0.009 -0.181 0.343 73 c C -0.909 173.173 174.090 -0.014 0.000 1.082 73 c CA -0.693 55.630 56.329 -0.010 0.000 1.339 73 c CB 0.187 42.692 42.510 -0.008 0.000 1.893 73 c HN 0.837 9.240 8.230 -0.049 -0.202 0.445 74 c N 8.862 127.465 118.600 0.004 0.000 2.362 74 c HA 0.234 4.790 4.570 -0.024 0.000 0.363 74 c C -1.585 172.518 174.090 0.021 0.000 1.220 74 c CA -0.904 55.426 56.329 0.003 0.000 2.379 74 c CB 2.636 45.156 42.510 0.017 0.000 2.351 74 c HN 1.201 9.373 8.230 0.030 0.076 0.582 75 S N 2.933 118.642 115.700 0.015 0.000 2.810 75 S HA 0.509 4.992 4.470 0.022 0.000 0.315 75 S C -2.309 172.306 174.600 0.024 0.000 1.138 75 S CA -1.828 56.383 58.200 0.017 0.000 0.889 75 S CB 0.729 63.932 63.200 0.006 0.000 1.236 75 S HN -0.112 8.086 8.310 0.005 0.115 0.548 76 P HA 0.054 4.492 4.420 0.031 0.000 0.233 76 P C -0.875 176.436 177.300 0.019 0.000 1.167 76 P CA 1.541 64.654 63.100 0.023 0.000 0.770 76 P CB 0.215 31.925 31.700 0.018 0.000 0.837 77 D N -3.219 117.188 120.400 0.012 0.000 2.422 77 D HA 0.039 4.685 4.640 0.010 0.000 0.218 77 D C -0.402 175.900 176.300 0.004 0.000 1.047 77 D CA 0.582 54.586 54.000 0.008 0.000 0.885 77 D CB 1.139 41.941 40.800 0.003 0.000 1.035 77 D HN -0.099 8.214 8.370 0.010 0.063 0.502 78 G N -2.767 106.032 108.800 -0.000 0.000 2.325 78 G HA2 -0.126 3.828 3.960 -0.009 0.000 0.297 78 G HA3 -0.126 3.824 3.960 -0.017 0.000 0.297 78 G C -2.370 172.514 174.900 -0.026 0.000 1.448 78 G CA -0.361 44.731 45.100 -0.013 0.000 0.838 78 G HN -0.554 7.737 8.290 0.002 0.000 0.579 79 c N -0.746 117.823 118.600 -0.053 0.000 2.325 79 c HA 0.314 4.853 4.570 -0.052 0.000 0.370 79 c C -0.882 173.163 174.090 -0.074 0.000 1.217 79 c CA -1.631 54.655 56.329 -0.073 0.000 2.254 79 c CB 1.832 44.264 42.510 -0.130 0.000 2.282 79 c HN 0.432 8.626 8.230 -0.060 0.000 0.564 80 E N -1.204 118.951 120.200 -0.073 0.000 2.352 80 E HA 0.135 4.437 4.350 -0.080 0.000 0.280 80 E C -2.386 174.170 176.600 -0.073 0.000 0.930 80 E CA -2.009 54.349 56.400 -0.070 0.000 0.765 80 E CB 2.957 32.628 29.700 -0.048 0.000 1.219 80 E HN 0.283 8.601 8.360 -0.071 0.000 0.434 81 E N 0.720 120.873 120.200 -0.078 0.000 2.037 81 E HA -0.253 4.048 4.350 -0.082 0.000 0.253 81 E C -0.816 175.753 176.600 -0.052 0.000 1.265 81 E CA 0.241 56.597 56.400 -0.073 0.000 0.972 81 E CB -0.487 29.169 29.700 -0.075 0.000 1.054 81 E HN 0.397 8.708 8.360 -0.081 0.000 0.432 82 D N 5.527 125.899 120.400 -0.047 0.000 2.249 82 D HA 0.284 4.904 4.640 -0.033 0.000 0.246 82 D C -0.732 175.547 176.300 -0.034 0.000 1.114 82 D CA -1.916 52.063 54.000 -0.036 0.000 0.854 82 D CB 1.555 42.337 40.800 -0.030 0.000 1.132 82 D HN -0.325 8.014 8.370 -0.052 0.000 0.461 83 P HA -0.161 4.331 4.420 -0.035 -0.093 0.234 83 P C -0.400 176.878 177.300 -0.037 0.000 1.162 83 P CA 1.299 64.379 63.100 -0.033 0.000 0.759 83 P CB -0.081 31.603 31.700 -0.026 0.000 0.813 84 A N -2.811 119.991 122.820 -0.031 0.000 2.014 84 A HA -0.049 4.253 4.320 -0.030 0.000 0.218 84 A C 0.406 177.971 177.584 -0.031 0.000 1.163 84 A CA 2.087 54.107 52.037 -0.028 0.000 0.652 84 A CB -0.502 18.486 19.000 -0.020 0.000 0.808 84 A HN 0.111 8.107 8.150 -0.028 0.137 0.449 85 c N -4.637 113.944 118.600 -0.032 0.000 3.637 85 c HA 0.303 4.854 4.570 -0.031 0.000 0.439 85 c C -1.635 172.432 174.090 -0.038 0.000 1.443 85 c CA 0.162 56.473 56.329 -0.030 0.000 2.037 85 c CB 2.147 44.648 42.510 -0.016 0.000 2.957 85 c HN 0.035 8.105 8.230 -0.033 0.141 0.669 86 D N -3.647 116.728 120.400 -0.042 0.000 2.092 86 D HA 0.096 4.704 4.640 -0.054 0.000 0.775 86 D C -2.565 173.716 176.300 -0.031 0.000 0.464 86 D CA 1.968 55.944 54.000 -0.041 0.000 1.291 86 D CB 0.071 40.855 40.800 -0.027 0.000 1.165 86 D HN -0.520 7.825 8.370 -0.041 0.000 0.355 87 P HA 0.162 4.571 4.420 -0.018 0.000 0.200 87 P C -0.027 177.261 177.300 -0.020 0.000 1.109 87 P CA 1.296 64.380 63.100 -0.027 0.000 0.908 87 P CB 0.386 32.060 31.700 -0.044 0.000 0.746 88 E N -1.209 118.975 120.200 -0.027 0.000 2.478 88 E HA -0.152 4.189 4.350 -0.015 0.000 0.198 88 E C -0.280 176.309 176.600 -0.019 0.000 1.046 88 E CA 0.424 56.811 56.400 -0.021 0.000 0.870 88 E CB -0.401 29.283 29.700 -0.026 0.000 0.818 88 E HN 0.317 8.656 8.360 -0.035 0.000 0.527 89 A N -2.108 120.696 122.820 -0.027 0.000 2.495 89 A HA -0.073 4.261 4.320 -0.039 -0.038 0.260 89 A C -0.180 177.379 177.584 -0.042 0.000 1.608 89 A CA -0.334 51.678 52.037 -0.041 0.000 0.834 89 A CB 0.671 19.638 19.000 -0.055 0.000 1.526 89 A HN -0.588 7.546 8.150 -0.029 -0.002 0.578 90 A N -1.755 121.007 122.820 -0.097 0.000 2.281 90 A HA -0.027 4.250 4.320 -0.072 0.000 0.271 90 A C 0.651 178.157 177.584 -0.130 0.000 1.196 90 A CA -0.626 51.311 52.037 -0.167 0.000 0.807 90 A CB 0.618 19.395 19.000 -0.372 0.000 1.138 90 A HN 0.147 8.228 8.150 -0.114 0.000 0.506 91 F N -3.293 116.654 119.950 -0.005 0.000 2.626 91 F HA -0.001 4.522 4.527 -0.006 0.000 0.374 91 F C -0.962 174.836 175.800 -0.003 0.000 1.184 91 F CA -1.322 56.675 58.000 -0.005 0.000 1.339 91 F CB -1.982 37.016 39.000 -0.004 0.000 1.730 91 F HN 0.118 8.106 8.300 -0.520 0.000 0.650 92 S N 0.000 115.654 115.700 -0.076 0.000 2.498 92 S HA 0.000 4.412 4.470 -0.097 0.000 0.327 92 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 92 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 92 S HN 0.000 8.183 8.310 -0.065 0.088 0.517