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 1l5d_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 4.319 4.320 -0.001 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 V N 0.212 120.122 119.914 -0.007 0.000 3.230 2 V HA -0.152 3.965 4.120 -0.006 0.000 0.302 2 V C -0.236 175.851 176.094 -0.012 0.000 1.158 2 V CA -0.245 62.050 62.300 -0.007 0.000 1.279 2 V CB 0.470 32.289 31.823 -0.006 0.000 0.983 2 V HN 0.034 8.221 8.190 -0.005 0.000 0.506 3 L N 0.693 121.910 121.223 -0.011 0.000 2.467 3 L HA -0.035 4.294 4.340 -0.018 0.000 0.270 3 L C 0.750 177.611 176.870 -0.015 0.000 1.205 3 L CA 0.521 55.353 54.840 -0.014 0.000 0.828 3 L CB -0.369 41.684 42.059 -0.011 0.000 1.101 3 L HN 0.065 8.290 8.230 -0.008 0.000 0.479 4 D N 1.168 121.557 120.400 -0.019 0.000 2.121 4 D HA -0.123 4.507 4.640 -0.018 0.000 0.209 4 D C 0.034 176.327 176.300 -0.013 0.000 0.981 4 D CA 2.202 56.191 54.000 -0.019 0.000 0.875 4 D CB 0.985 41.770 40.800 -0.024 0.000 1.016 4 D HN 0.126 8.483 8.370 -0.021 0.000 0.452 5 L N -5.942 115.274 121.223 -0.012 0.000 3.223 5 L HA 0.437 4.773 4.340 -0.008 0.000 0.228 5 L C -0.670 176.195 176.870 -0.008 0.000 1.946 5 L CA -0.434 54.401 54.840 -0.009 0.000 1.946 5 L CB -0.151 41.903 42.059 -0.008 0.000 1.990 5 L HN -0.761 7.461 8.230 -0.014 0.000 0.553 6 D N 0.606 121.002 120.400 -0.006 0.000 2.213 6 D HA -0.020 4.616 4.640 -0.005 0.000 0.205 6 D C 0.171 176.467 176.300 -0.006 0.000 0.961 6 D CA 2.906 56.902 54.000 -0.006 0.000 0.853 6 D CB 0.310 41.108 40.800 -0.004 0.000 0.967 6 D HN 0.328 8.695 8.370 -0.006 0.000 0.496 7 V N -4.428 115.482 119.914 -0.007 0.000 2.217 7 V HA 0.240 4.356 4.120 -0.006 0.000 0.264 7 V C -1.278 174.810 176.094 -0.011 0.000 1.107 7 V CA -1.731 60.565 62.300 -0.007 0.000 0.913 7 V CB -0.745 31.075 31.823 -0.004 0.000 1.153 7 V HN -0.593 7.592 8.190 -0.007 0.000 0.469 8 R N 7.021 127.514 120.500 -0.012 0.000 2.650 8 R HA 0.106 4.433 4.340 -0.022 0.000 0.232 8 R C -0.029 176.260 176.300 -0.019 0.000 1.247 8 R CA -0.798 55.292 56.100 -0.017 0.000 1.061 8 R CB 0.760 31.050 30.300 -0.015 0.000 1.279 8 R HN -0.398 7.866 8.270 -0.010 0.000 0.549 9 T N -0.775 113.765 114.554 -0.023 0.000 2.964 9 T HA -0.484 4.009 4.350 -0.028 -0.160 0.458 9 T C -0.440 174.245 174.700 -0.026 0.000 0.776 9 T CA 1.061 63.147 62.100 -0.023 0.000 2.376 9 T CB -1.623 67.238 68.868 -0.012 0.000 1.655 9 T HN 0.138 8.363 8.240 -0.025 0.000 0.574 10 c N 1.613 120.187 118.600 -0.043 0.000 2.883 10 c HA -0.369 4.181 4.570 -0.034 0.000 0.347 10 c C 0.538 174.612 174.090 -0.026 0.000 1.361 10 c CA 1.691 57.994 56.329 -0.044 0.000 2.102 10 c CB 0.430 42.891 42.510 -0.081 0.000 2.496 10 c HN -0.095 8.101 8.230 -0.056 0.000 0.758 11 L N 4.354 125.565 121.223 -0.019 0.000 2.530 11 L HA 0.172 4.512 4.340 -0.000 0.000 0.273 11 L C -1.550 175.322 176.870 0.003 0.000 1.141 11 L CA -1.575 53.262 54.840 -0.004 0.000 0.905 11 L CB -1.604 40.456 42.059 0.001 0.000 1.202 11 L HN 0.499 8.715 8.230 -0.023 0.000 0.473 12 P HA 0.143 4.765 4.420 0.032 -0.183 0.278 12 P C -1.004 176.310 177.300 0.023 0.000 1.268 12 P CA -0.146 62.966 63.100 0.021 0.000 0.813 12 P CB 0.859 32.568 31.700 0.014 0.000 1.180 13 c N -3.256 115.359 118.600 0.025 0.000 3.314 13 c HA 0.006 4.561 4.570 -0.026 0.000 0.344 13 c C -0.404 173.655 174.090 -0.051 0.000 1.461 13 c CA -0.772 55.553 56.329 -0.007 0.000 1.249 13 c CB 2.835 45.368 42.510 0.038 0.000 1.632 13 c HN -0.002 8.212 8.230 0.033 0.036 0.452 14 G N 1.112 109.817 108.800 -0.158 0.000 2.574 14 G HA2 -0.299 3.425 3.960 -0.393 0.000 0.286 14 G HA3 -0.299 3.566 3.960 -0.158 0.000 0.286 14 G C -3.058 171.770 174.900 -0.119 0.000 1.212 14 G CA 0.557 45.528 45.100 -0.216 0.000 0.979 14 G HN -0.067 8.101 8.290 -0.203 0.000 0.557 15 P HA 0.057 4.450 4.420 -0.045 0.000 0.288 15 P C 0.075 177.365 177.300 -0.017 0.000 1.363 15 P CA 0.038 63.115 63.100 -0.037 0.000 0.837 15 P CB -0.558 31.132 31.700 -0.018 0.000 0.981 16 G N 6.882 115.671 108.800 -0.018 0.000 5.229 16 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.250 16 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.250 16 G C -0.593 174.305 174.900 -0.003 0.000 1.380 16 G CA 0.583 45.679 45.100 -0.007 0.000 0.933 16 G HN 0.402 8.676 8.290 -0.026 0.000 0.731 17 G N 1.178 109.981 108.800 0.004 0.000 4.990 17 G HA2 0.026 3.991 3.960 0.009 0.000 0.221 17 G HA3 0.026 3.993 3.960 0.012 0.000 0.221 17 G C -0.593 174.324 174.900 0.028 0.000 0.986 17 G CA -0.167 44.940 45.100 0.012 0.000 1.002 17 G HN -0.171 8.071 8.290 0.006 0.052 0.531 18 K N 0.351 120.770 120.400 0.031 0.000 2.103 18 K HA -0.108 4.241 4.320 0.048 0.000 0.204 18 K C 0.857 177.506 176.600 0.082 0.000 1.052 18 K CA 0.670 56.988 56.287 0.051 0.000 0.945 18 K CB 0.322 32.852 32.500 0.051 0.000 0.722 18 K HN -0.525 7.736 8.250 0.019 0.000 0.443 19 G N -2.616 106.236 108.800 0.087 0.000 2.753 19 G HA2 0.218 4.290 3.960 0.187 0.000 0.285 19 G HA3 0.218 4.268 3.960 0.150 0.000 0.285 19 G C -2.581 172.406 174.900 0.143 0.000 1.344 19 G CA -2.043 43.145 45.100 0.147 0.000 1.050 19 G HN -0.491 7.734 8.290 0.054 0.098 0.532 20 R N -5.142 115.497 120.500 0.232 0.000 2.835 20 R HA 0.524 5.176 4.340 0.086 -0.261 0.271 20 R C -1.649 174.796 176.300 0.241 0.000 1.013 20 R CA -1.187 55.003 56.100 0.151 0.000 0.876 20 R CB 1.789 32.112 30.300 0.038 0.000 1.348 20 R HN -0.416 8.065 8.270 0.350 0.000 0.453 21 c N -2.017 116.634 118.600 0.085 0.000 2.580 21 c HA 0.377 5.255 4.570 0.219 -0.176 0.371 21 c C -0.275 173.829 174.090 0.023 0.000 1.308 21 c CA 1.293 57.694 56.329 0.118 0.000 2.428 21 c CB 0.211 42.733 42.510 0.020 0.000 2.529 21 c HN -0.123 8.108 8.230 0.001 0.000 0.657 22 F N -1.244 118.717 119.950 0.019 0.000 2.764 22 F HA 0.126 4.662 4.527 0.015 0.000 0.342 22 F C 0.166 175.973 175.800 0.012 0.000 0.873 22 F CA 0.210 58.220 58.000 0.017 0.000 1.086 22 F CB 3.580 42.593 39.000 0.022 0.000 0.937 22 F HN -0.300 8.166 8.300 0.277 0.000 0.623 23 G N -1.564 107.342 108.800 0.176 0.000 3.403 23 G HA2 0.216 4.215 3.960 0.065 0.000 0.156 23 G HA3 0.216 4.239 3.960 0.105 0.000 0.156 23 G C -2.833 172.107 174.900 0.067 0.000 1.210 23 G CA 0.680 45.839 45.100 0.098 0.000 1.452 23 G HN -0.452 7.956 8.290 0.197 0.000 0.720 24 P HA 0.255 4.692 4.420 0.029 0.000 0.294 24 P C -1.101 176.222 177.300 0.039 0.000 1.389 24 P CA -0.700 62.423 63.100 0.038 0.000 0.875 24 P CB 0.174 31.892 31.700 0.029 0.000 1.018 25 S N 0.286 116.005 115.700 0.032 0.000 3.477 25 S HA -0.490 3.994 4.470 0.022 0.000 0.357 25 S C -1.788 172.843 174.600 0.051 0.000 1.083 25 S CA 1.371 59.589 58.200 0.030 0.000 1.042 25 S CB -0.004 63.207 63.200 0.019 0.000 0.911 25 S HN 0.418 8.743 8.310 0.025 0.000 0.490 26 I N -3.505 117.111 120.570 0.077 0.000 2.957 26 I HA 0.133 4.355 4.170 0.087 0.000 0.310 26 I C -2.157 174.057 176.117 0.161 0.000 1.063 26 I CA -1.113 60.248 61.300 0.102 0.000 1.033 26 I CB 4.145 42.200 38.000 0.093 0.000 1.230 26 I HN -0.598 7.633 8.210 0.080 0.026 0.447 27 c N 3.822 122.520 118.600 0.162 0.000 2.985 27 c HA 0.674 5.656 4.570 0.386 -0.181 0.332 27 c C -2.087 172.057 174.090 0.090 0.000 1.164 27 c CA -0.406 56.060 56.329 0.228 0.000 1.347 27 c CB 3.025 45.645 42.510 0.183 0.000 1.764 27 c HN -0.160 8.141 8.230 0.117 0.000 0.489 28 c N 4.815 123.398 118.600 -0.029 0.000 2.660 28 c HA 0.414 4.981 4.570 -0.150 -0.087 0.336 28 c C -0.798 173.282 174.090 -0.017 0.000 1.058 28 c CA -0.258 55.871 56.329 -0.334 0.000 1.368 28 c CB 2.633 44.353 42.510 -1.316 0.000 1.884 28 c HN 0.312 8.729 8.230 0.311 0.000 0.454 29 G N 5.688 114.569 108.800 0.134 0.000 2.365 29 G HA2 0.083 4.157 3.960 0.190 0.000 0.293 29 G HA3 0.083 4.203 3.960 0.195 -0.043 0.293 29 G C -0.251 174.700 174.900 0.085 0.000 1.128 29 G CA -0.190 45.006 45.100 0.159 0.000 0.971 29 G HN 1.010 9.354 8.290 0.218 0.077 0.422 30 D N 7.141 127.598 120.400 0.095 0.000 2.108 30 D HA -0.352 4.477 4.640 0.021 -0.177 0.190 30 D C 0.613 176.940 176.300 0.045 0.000 0.995 30 D CA 3.168 57.203 54.000 0.058 0.000 0.834 30 D CB 0.544 41.394 40.800 0.083 0.000 0.967 30 D HN 0.152 8.612 8.370 0.149 0.000 0.446 31 E N -4.872 115.363 120.200 0.059 0.000 2.321 31 E HA -0.116 4.258 4.350 0.040 0.000 0.189 31 E C -0.709 175.931 176.600 0.066 0.000 1.125 31 E CA 0.039 56.470 56.400 0.052 0.000 1.005 31 E CB -1.042 28.687 29.700 0.049 0.000 1.140 31 E HN 0.270 8.673 8.360 0.072 0.000 0.457 32 L N -1.308 119.965 121.223 0.084 0.000 3.447 32 L HA 0.191 4.610 4.340 0.131 0.000 0.353 32 L C 0.105 177.086 176.870 0.185 0.000 1.338 32 L CA -0.175 54.752 54.840 0.144 0.000 0.899 32 L CB 0.319 42.473 42.059 0.159 0.000 1.332 32 L HN -0.098 7.975 8.230 0.071 0.199 0.608 33 G N -0.432 108.385 108.800 0.028 0.000 2.649 33 G HA2 -0.421 3.519 3.960 -0.140 0.000 0.281 33 G HA3 -0.421 3.399 3.960 -0.232 0.000 0.281 33 G C -2.247 172.536 174.900 -0.195 0.000 1.325 33 G CA 0.879 45.898 45.100 -0.136 0.000 0.916 33 G HN -0.720 7.580 8.290 0.016 0.000 0.562 34 c N 1.732 120.040 118.600 -0.487 0.000 2.563 34 c HA 0.336 4.934 4.570 -0.099 -0.088 0.314 34 c C -0.949 172.738 174.090 -0.671 0.000 1.199 34 c CA -1.221 54.877 56.329 -0.383 0.000 1.564 34 c CB 1.527 43.867 42.510 -0.284 0.000 2.173 34 c HN 0.061 7.960 8.230 -0.552 0.000 0.485 35 F N 5.315 125.225 119.950 -0.067 0.000 2.562 35 F HA 0.251 4.755 4.527 -0.039 0.000 0.319 35 F C -1.466 174.315 175.800 -0.032 0.000 1.154 35 F CA -1.662 56.314 58.000 -0.040 0.000 0.931 35 F CB 2.873 41.860 39.000 -0.022 0.000 1.198 35 F HN 0.664 9.150 8.300 0.309 0.000 0.444 36 V N 2.714 122.694 119.914 0.110 0.000 2.334 36 V HA 0.105 4.272 4.120 0.078 0.000 0.267 36 V C 0.084 176.221 176.094 0.072 0.000 1.040 36 V CA -0.378 61.964 62.300 0.070 0.000 0.866 36 V CB -0.258 31.579 31.823 0.023 0.000 1.019 36 V HN 0.111 8.342 8.190 0.068 0.000 0.468 37 G N 6.106 114.947 108.800 0.070 0.000 2.258 37 G HA2 -0.369 3.614 3.960 0.035 0.000 0.274 37 G HA3 -0.369 3.611 3.960 0.034 0.000 0.274 37 G C -1.071 173.860 174.900 0.052 0.000 1.021 37 G CA 1.057 46.184 45.100 0.046 0.000 0.798 37 G HN 0.332 8.668 8.290 0.077 0.000 0.507 38 T N -1.263 113.345 114.554 0.090 0.000 2.867 38 T HA 0.126 4.521 4.350 0.074 0.000 0.286 38 T C -0.117 174.599 174.700 0.028 0.000 1.022 38 T CA -1.341 60.819 62.100 0.099 0.000 0.933 38 T CB 1.476 70.488 68.868 0.240 0.000 1.280 38 T HN -0.746 7.538 8.240 0.126 0.032 0.566 39 A N 0.820 123.646 122.820 0.011 0.000 1.877 39 A HA -0.189 4.108 4.320 -0.038 0.000 0.216 39 A C 2.498 179.986 177.584 -0.160 0.000 1.186 39 A CA 3.330 55.335 52.037 -0.053 0.000 0.620 39 A CB -0.773 18.206 19.000 -0.034 0.000 0.822 39 A HN 0.498 8.683 8.150 0.059 0.000 0.443 40 E N -2.659 117.330 120.200 -0.351 0.000 2.512 40 E HA -0.161 3.927 4.350 -0.438 0.000 0.195 40 E C -0.199 176.087 176.600 -0.522 0.000 1.083 40 E CA 1.429 57.422 56.400 -0.678 0.000 0.873 40 E CB -0.889 27.829 29.700 -1.638 0.000 0.897 40 E HN 0.508 8.693 8.360 -0.293 0.000 0.514 41 A N -0.902 121.790 122.820 -0.214 0.000 2.192 41 A HA 0.458 4.754 4.320 -0.039 0.000 0.208 41 A C 1.109 178.675 177.584 -0.030 0.000 1.220 41 A CA 1.069 53.078 52.037 -0.047 0.000 0.900 41 A CB 0.788 19.835 19.000 0.078 0.000 0.937 41 A HN -0.225 7.596 8.150 -0.153 0.236 0.487 42 L N -2.656 118.538 121.223 -0.049 0.000 2.447 42 L HA -0.221 4.106 4.340 -0.023 0.000 0.225 42 L C 1.642 178.490 176.870 -0.036 0.000 1.148 42 L CA 0.816 55.635 54.840 -0.036 0.000 0.808 42 L CB -2.414 39.621 42.059 -0.039 0.000 0.928 42 L HN -0.309 7.879 8.230 -0.070 0.000 0.448 43 R N 0.280 120.755 120.500 -0.042 0.000 2.211 43 R HA -0.283 4.039 4.340 -0.030 0.000 0.240 43 R C 2.406 178.697 176.300 -0.014 0.000 1.144 43 R CA 2.491 58.573 56.100 -0.029 0.000 0.992 43 R CB -0.793 29.489 30.300 -0.030 0.000 0.869 43 R HN 0.143 8.306 8.270 -0.061 0.070 0.462 44 c N 0.077 118.672 118.600 -0.008 0.000 2.562 44 c HA 0.117 4.686 4.570 -0.003 0.000 0.266 44 c C 2.282 176.352 174.090 -0.034 0.000 1.382 44 c CA 0.617 56.943 56.329 -0.006 0.000 1.742 44 c CB -2.284 40.236 42.510 0.018 0.000 1.812 44 c HN -0.161 8.018 8.230 -0.005 0.047 0.559 45 Q N 0.598 120.370 119.800 -0.047 0.000 2.234 45 Q HA -0.337 3.948 4.340 -0.092 0.000 0.206 45 Q C 1.766 177.688 176.000 -0.130 0.000 0.980 45 Q CA 3.357 59.108 55.803 -0.085 0.000 0.869 45 Q CB -0.062 28.633 28.738 -0.072 0.000 0.912 45 Q HN 0.652 8.709 8.270 -0.036 0.191 0.436 46 E N -1.973 118.184 120.200 -0.072 0.000 2.435 46 E HA -0.126 4.181 4.350 -0.071 0.000 0.195 46 E C 1.633 178.217 176.600 -0.025 0.000 1.029 46 E CA 1.793 58.169 56.400 -0.039 0.000 0.865 46 E CB -0.497 29.214 29.700 0.018 0.000 0.833 46 E HN -0.523 7.774 8.360 -0.043 0.036 0.510 47 E N -0.419 119.757 120.200 -0.041 0.000 2.481 47 E HA -0.182 4.172 4.350 0.008 0.000 0.195 47 E C -0.338 176.238 176.600 -0.040 0.000 1.047 47 E CA 0.756 57.144 56.400 -0.019 0.000 0.867 47 E CB 0.051 29.743 29.700 -0.014 0.000 0.858 47 E HN 0.139 8.245 8.360 -0.049 0.225 0.513 48 N N -1.820 116.805 118.700 -0.124 0.000 2.459 48 N HA -0.151 4.536 4.740 -0.088 0.000 0.181 48 N C 1.054 176.500 175.510 -0.108 0.000 1.046 48 N CA 1.817 54.769 53.050 -0.163 0.000 0.904 48 N CB 0.082 38.396 38.487 -0.288 0.000 0.964 48 N HN -0.667 7.440 8.380 -0.167 0.172 0.444 49 Y N -3.245 117.054 120.300 -0.001 0.000 2.479 49 Y HA -0.031 4.518 4.550 -0.001 0.000 0.283 49 Y C 0.372 176.270 175.900 -0.003 0.000 1.109 49 Y CA 0.560 58.659 58.100 -0.002 0.000 1.239 49 Y CB 1.334 39.793 38.460 -0.003 0.000 1.108 49 Y HN -0.830 7.382 8.280 -0.043 0.042 0.548 50 L N -0.746 120.567 121.223 0.151 0.000 2.337 50 L HA 0.436 4.822 4.340 0.077 0.000 0.269 50 L C -2.227 174.669 176.870 0.042 0.000 1.018 50 L CA -2.904 51.984 54.840 0.081 0.000 0.876 50 L CB 1.353 43.451 42.059 0.066 0.000 1.236 50 L HN -0.550 7.761 8.230 0.134 0.000 0.436 51 P HA 0.057 4.483 4.420 0.011 0.000 0.225 51 P C -0.663 176.641 177.300 0.006 0.000 1.156 51 P CA -0.063 63.047 63.100 0.016 0.000 0.787 51 P CB 0.554 32.264 31.700 0.018 0.000 0.802 52 S N -0.475 115.231 115.700 0.009 0.000 3.897 52 S HA -0.185 4.285 4.470 0.001 0.000 0.466 52 S C -1.596 172.998 174.600 -0.009 0.000 1.095 52 S CA -0.220 57.980 58.200 0.001 0.000 1.179 52 S CB 0.411 63.612 63.200 0.003 0.000 0.777 52 S HN -0.210 8.061 8.310 0.017 0.049 0.521 53 P HA -0.096 4.307 4.420 -0.029 0.000 0.259 53 P C -1.600 175.683 177.300 -0.029 0.000 1.211 53 P CA -0.098 62.988 63.100 -0.023 0.000 0.810 53 P CB -0.611 31.077 31.700 -0.020 0.000 0.815 54 c N 1.807 120.383 118.600 -0.041 0.000 2.391 54 c HA 0.266 4.816 4.570 -0.033 0.000 0.339 54 c C -0.756 173.296 174.090 -0.064 0.000 1.205 54 c CA -2.615 53.688 56.329 -0.043 0.000 1.937 54 c CB 1.824 44.312 42.510 -0.038 0.000 2.341 54 c HN -0.177 8.026 8.230 -0.046 0.000 0.516 55 Q N 2.228 121.995 119.800 -0.054 0.000 2.943 55 Q HA -0.387 3.920 4.340 -0.055 0.000 0.398 55 Q C -1.070 174.867 176.000 -0.106 0.000 1.173 55 Q CA 1.949 57.714 55.803 -0.063 0.000 1.154 55 Q CB 0.432 29.143 28.738 -0.044 0.000 1.158 55 Q HN 0.285 8.531 8.270 -0.040 0.000 0.479 56 S N 5.044 120.671 115.700 -0.122 0.000 2.751 56 S HA 0.256 4.555 4.470 -0.286 0.000 0.310 56 S C -1.033 173.478 174.600 -0.148 0.000 1.128 56 S CA -0.779 57.293 58.200 -0.214 0.000 0.931 56 S CB 2.735 65.787 63.200 -0.247 0.000 1.177 56 S HN 0.464 8.721 8.310 -0.088 0.000 0.530 57 G N -0.696 107.997 108.800 -0.179 0.000 4.637 57 G HA2 0.184 4.147 3.960 0.006 0.000 0.294 57 G HA3 0.184 4.182 3.960 0.064 0.000 0.294 57 G C -1.228 173.743 174.900 0.117 0.000 1.215 57 G CA -0.015 45.089 45.100 0.007 0.000 0.943 57 G HN 0.350 8.390 8.290 -0.416 0.000 0.572 58 Q N 1.629 121.470 119.800 0.069 0.000 2.673 58 Q HA 0.237 5.011 4.340 0.243 -0.287 0.224 58 Q C -0.776 175.273 176.000 0.080 0.000 1.226 58 Q CA -1.681 54.204 55.803 0.137 0.000 1.019 58 Q CB -0.281 28.524 28.738 0.111 0.000 1.312 58 Q HN -0.158 8.050 8.270 -0.012 0.055 0.566 59 K N 3.087 123.534 120.400 0.079 0.000 2.315 59 K HA 0.269 4.612 4.320 0.039 0.000 0.291 59 K C -1.645 174.982 176.600 0.044 0.000 1.074 59 K CA -2.472 53.845 56.287 0.050 0.000 0.936 59 K CB -1.326 31.200 32.500 0.044 0.000 1.049 59 K HN -0.593 7.717 8.250 0.100 0.000 0.471 60 P HA -0.313 4.246 4.420 0.032 -0.119 0.271 60 P C -0.792 176.522 177.300 0.022 0.000 1.197 60 P CA 0.640 63.757 63.100 0.028 0.000 0.777 60 P CB 0.240 31.952 31.700 0.021 0.000 0.827 61 c N -2.715 115.895 118.600 0.018 0.000 3.307 61 c HA 0.190 4.766 4.570 0.010 0.000 0.333 61 c C 0.924 175.018 174.090 0.007 0.000 1.291 61 c CA -1.875 54.460 56.329 0.010 0.000 1.273 61 c CB 3.018 45.533 42.510 0.008 0.000 1.580 61 c HN 0.648 8.890 8.230 0.019 0.000 0.481 62 G N -1.578 107.224 108.800 0.003 0.000 2.882 62 G HA2 -0.120 3.841 3.960 0.003 0.000 0.206 62 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.206 62 G C 0.231 175.130 174.900 -0.002 0.000 1.155 62 G CA 0.668 45.768 45.100 0.001 0.000 0.800 62 G HN 0.375 8.667 8.290 0.002 0.000 0.524 63 S N 1.135 116.833 115.700 -0.004 0.000 2.699 63 S HA 0.091 4.555 4.470 -0.010 0.000 0.251 63 S C 0.067 174.664 174.600 -0.006 0.000 1.179 63 S CA -0.977 57.218 58.200 -0.008 0.000 1.200 63 S CB -0.707 62.484 63.200 -0.014 0.000 0.848 63 S HN -0.386 7.821 8.310 -0.002 0.102 0.472 64 G N -0.219 108.580 108.800 -0.001 0.000 2.295 64 G HA2 -0.351 3.611 3.960 0.003 0.000 0.287 64 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.287 64 G C -1.022 173.882 174.900 0.007 0.000 1.055 64 G CA 0.269 45.369 45.100 0.001 0.000 0.922 64 G HN -0.711 7.475 8.290 -0.001 0.104 0.503 65 G N -2.476 106.331 108.800 0.012 0.000 2.398 65 G HA2 0.127 4.103 3.960 0.026 0.000 0.251 65 G HA3 0.127 4.327 3.960 0.024 -0.225 0.251 65 G C -2.774 172.144 174.900 0.029 0.000 1.277 65 G CA 0.428 45.541 45.100 0.023 0.000 0.927 65 G HN -0.641 7.654 8.290 0.010 0.000 0.477 66 R N -2.882 117.646 120.500 0.047 0.000 2.854 66 R HA 0.640 5.037 4.340 0.042 -0.031 0.271 66 R C -1.240 175.098 176.300 0.063 0.000 0.996 66 R CA -3.712 52.423 56.100 0.058 0.000 0.961 66 R CB 2.345 32.694 30.300 0.081 0.000 1.182 66 R HN -0.056 8.248 8.270 0.057 0.000 0.479 67 c N -0.615 118.019 118.600 0.057 0.000 2.745 67 c HA 0.293 5.048 4.570 0.012 -0.178 0.387 67 c C -0.364 173.781 174.090 0.093 0.000 1.312 67 c CA 1.296 57.652 56.329 0.045 0.000 2.204 67 c CB 0.693 43.225 42.510 0.037 0.000 2.686 67 c HN 0.862 8.982 8.230 0.053 0.142 0.705 68 A N 2.763 125.595 122.820 0.020 0.000 1.599 68 A HA 0.462 4.940 4.320 0.263 0.000 0.160 68 A C -1.353 176.184 177.584 -0.079 0.000 1.520 68 A CA 0.155 52.171 52.037 -0.035 0.000 2.369 68 A CB 1.242 19.965 19.000 -0.462 0.000 2.516 68 A HN 0.618 8.687 8.150 -0.022 0.068 1.219 69 A N -0.285 122.403 122.820 -0.219 0.000 2.267 69 A HA -0.082 4.311 4.320 -0.068 -0.114 0.276 69 A C -0.051 177.488 177.584 -0.074 0.000 1.336 69 A CA -0.824 51.133 52.037 -0.134 0.000 0.815 69 A CB 0.662 19.545 19.000 -0.195 0.000 1.256 69 A HN -0.453 7.493 8.150 -0.340 0.000 0.512 70 A N -0.112 122.670 122.820 -0.062 0.000 3.149 70 A HA -0.345 4.069 4.320 -0.020 -0.106 0.291 70 A C 0.164 177.714 177.584 -0.056 0.000 1.907 70 A CA 0.671 52.680 52.037 -0.046 0.000 1.255 70 A CB -2.080 16.887 19.000 -0.056 0.000 0.873 70 A HN -0.261 7.943 8.150 -0.066 -0.093 0.578 71 G N 1.473 110.249 108.800 -0.041 0.000 2.387 71 G HA2 -0.356 3.587 3.960 -0.028 0.000 0.270 71 G HA3 -0.356 3.613 3.960 -0.041 -0.034 0.270 71 G C -1.464 173.396 174.900 -0.066 0.000 0.957 71 G CA 0.312 45.387 45.100 -0.042 0.000 1.352 71 G HN 0.231 8.494 8.290 -0.026 0.011 0.457 72 I N 1.312 121.837 120.570 -0.075 0.000 2.586 72 I HA 0.076 4.447 4.170 -0.090 -0.256 0.288 72 I C -2.262 173.804 176.117 -0.084 0.000 1.147 72 I CA -1.210 60.029 61.300 -0.102 0.000 1.047 72 I CB 2.898 40.801 38.000 -0.162 0.000 1.244 72 I HN -0.394 7.672 8.210 -0.061 0.108 0.429 73 c N 8.754 127.317 118.600 -0.061 0.000 2.200 73 c HA 0.470 5.166 4.570 -0.015 -0.135 0.328 73 c C -0.085 173.984 174.090 -0.036 0.000 1.148 73 c CA -1.010 55.301 56.329 -0.031 0.000 1.624 73 c CB -1.235 41.265 42.510 -0.017 0.000 2.167 73 c HN 0.213 8.406 8.230 -0.062 0.000 0.484 74 c N 10.179 128.761 118.600 -0.029 0.000 2.459 74 c HA 0.182 4.725 4.570 -0.045 0.000 0.374 74 c C -1.360 172.746 174.090 0.026 0.000 1.241 74 c CA -0.669 55.647 56.329 -0.021 0.000 2.352 74 c CB 2.145 44.628 42.510 -0.045 0.000 2.490 74 c HN 0.936 9.157 8.230 -0.016 0.000 0.583 75 S N 4.621 120.333 115.700 0.020 0.000 2.806 75 S HA 0.467 4.957 4.470 0.034 0.000 0.315 75 S C -2.180 172.442 174.600 0.037 0.000 1.127 75 S CA -1.829 56.387 58.200 0.027 0.000 0.918 75 S CB 0.555 63.761 63.200 0.011 0.000 1.240 75 S HN 0.152 8.348 8.310 0.005 0.117 0.552 76 P HA 0.070 4.515 4.420 0.042 0.000 0.233 76 P C -0.607 176.708 177.300 0.025 0.000 1.167 76 P CA 1.461 64.580 63.100 0.032 0.000 0.770 76 P CB 0.368 32.082 31.700 0.023 0.000 0.837 77 D N -3.251 117.160 120.400 0.018 0.000 2.431 77 D HA 0.062 4.710 4.640 0.013 0.000 0.227 77 D C -0.483 175.822 176.300 0.008 0.000 1.030 77 D CA 0.646 54.653 54.000 0.011 0.000 0.897 77 D CB 1.077 41.880 40.800 0.005 0.000 1.058 77 D HN -0.157 8.157 8.370 0.016 0.066 0.500 78 G N -3.176 105.627 108.800 0.004 0.000 2.356 78 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.294 78 G HA3 -0.050 3.903 3.960 -0.013 0.000 0.294 78 G C -2.702 172.183 174.900 -0.025 0.000 1.423 78 G CA -0.034 45.061 45.100 -0.008 0.000 0.806 78 G HN -0.758 7.535 8.290 0.007 0.000 0.527 79 c N -1.049 117.520 118.600 -0.052 0.000 2.335 79 c HA 0.291 4.820 4.570 -0.067 0.000 0.363 79 c C -0.752 173.292 174.090 -0.077 0.000 1.198 79 c CA -1.574 54.707 56.329 -0.081 0.000 2.279 79 c CB 1.167 43.590 42.510 -0.144 0.000 2.334 79 c HN 0.240 8.438 8.230 -0.053 0.000 0.559 80 E N 0.148 120.300 120.200 -0.080 0.000 2.372 80 E HA 0.208 4.510 4.350 -0.080 0.000 0.279 80 E C -2.142 174.411 176.600 -0.079 0.000 0.946 80 E CA -1.443 54.913 56.400 -0.073 0.000 0.769 80 E CB 2.943 32.612 29.700 -0.052 0.000 1.230 80 E HN -0.046 8.264 8.360 -0.084 0.000 0.442 81 E N 2.247 122.398 120.200 -0.081 0.000 2.341 81 E HA -0.190 4.248 4.350 -0.090 -0.142 0.256 81 E C -0.940 175.622 176.600 -0.064 0.000 1.125 81 E CA 0.198 56.550 56.400 -0.080 0.000 0.939 81 E CB -0.684 28.966 29.700 -0.083 0.000 0.991 81 E HN 0.288 8.599 8.360 -0.081 0.000 0.458 82 D N 3.453 123.818 120.400 -0.058 0.000 2.313 82 D HA 0.390 5.005 4.640 -0.040 0.000 0.239 82 D C -0.571 175.704 176.300 -0.042 0.000 1.142 82 D CA -3.581 50.393 54.000 -0.043 0.000 0.847 82 D CB 0.778 41.558 40.800 -0.034 0.000 1.082 82 D HN -0.343 7.988 8.370 -0.064 0.000 0.480 83 P HA -0.206 4.295 4.420 -0.051 -0.111 0.225 83 P C 0.362 177.644 177.300 -0.029 0.000 1.148 83 P CA 1.616 64.692 63.100 -0.041 0.000 0.779 83 P CB -0.171 31.506 31.700 -0.038 0.000 0.780 84 A N -4.640 118.166 122.820 -0.022 0.000 2.169 84 A HA -0.062 4.252 4.320 -0.010 0.000 0.212 84 A C 0.254 177.833 177.584 -0.009 0.000 1.153 84 A CA 1.708 53.738 52.037 -0.012 0.000 0.756 84 A CB -0.627 18.367 19.000 -0.009 0.000 0.813 84 A HN 0.039 8.097 8.150 -0.024 0.078 0.471 85 c N -3.887 114.703 118.600 -0.016 0.000 3.449 85 c HA 0.344 4.913 4.570 -0.002 0.000 0.404 85 c C -0.695 173.387 174.090 -0.014 0.000 1.383 85 c CA 0.754 57.076 56.329 -0.011 0.000 1.936 85 c CB 2.027 44.530 42.510 -0.011 0.000 2.738 85 c HN -0.048 7.985 8.230 -0.024 0.182 0.663 86 D N -4.292 116.092 120.400 -0.027 0.000 2.775 86 D HA 0.132 4.764 4.640 -0.014 0.000 0.693 86 D C -2.979 173.290 176.300 -0.050 0.000 0.434 86 D CA 1.347 55.331 54.000 -0.027 0.000 1.178 86 D CB -0.656 40.132 40.800 -0.020 0.000 1.270 86 D HN -0.637 7.712 8.370 -0.036 0.000 0.310 87 P HA 0.147 4.515 4.420 -0.087 0.000 0.200 87 P C 0.211 177.447 177.300 -0.106 0.000 1.109 87 P CA 1.178 64.226 63.100 -0.086 0.000 0.908 87 P CB 0.836 32.486 31.700 -0.084 0.000 0.746 88 E N -0.893 119.252 120.200 -0.091 0.000 2.478 88 E HA -0.214 4.073 4.350 -0.104 0.000 0.198 88 E C -0.298 176.248 176.600 -0.090 0.000 1.046 88 E CA 0.540 56.886 56.400 -0.091 0.000 0.870 88 E CB -0.240 29.417 29.700 -0.071 0.000 0.818 88 E HN 0.268 8.580 8.360 -0.081 0.000 0.527 89 A N -1.994 120.776 122.820 -0.084 0.000 2.495 89 A HA -0.004 4.360 4.320 -0.054 -0.076 0.260 89 A C -0.214 177.314 177.584 -0.092 0.000 1.608 89 A CA -0.383 51.613 52.037 -0.068 0.000 0.834 89 A CB 0.820 19.793 19.000 -0.045 0.000 1.526 89 A HN -0.544 7.556 8.150 -0.081 0.002 0.578 90 A N -1.353 121.437 122.820 -0.049 0.000 2.261 90 A HA -0.071 4.224 4.320 -0.042 0.000 0.275 90 A C 0.842 178.396 177.584 -0.049 0.000 1.246 90 A CA -0.361 51.662 52.037 -0.023 0.000 0.810 90 A CB 0.476 19.504 19.000 0.047 0.000 1.168 90 A HN 0.213 8.348 8.150 -0.026 0.000 0.506 91 F N -0.739 119.207 119.950 -0.006 0.000 2.626 91 F HA -0.095 4.428 4.527 -0.008 0.000 0.374 91 F C -0.349 175.448 175.800 -0.005 0.000 1.184 91 F CA 1.049 59.045 58.000 -0.006 0.000 1.339 91 F CB -1.357 37.641 39.000 -0.005 0.000 1.730 91 F HN 0.286 8.759 8.300 0.290 0.000 0.650 92 S N 0.000 115.751 115.700 0.086 0.000 2.498 92 S HA 0.000 4.518 4.470 0.079 0.000 0.327 92 S CA 0.000 58.236 58.200 0.059 0.000 1.107 92 S CB 0.000 63.217 63.200 0.027 0.000 0.593 92 S HN 0.000 8.228 8.310 0.010 0.088 0.517