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 1wih_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLDH ITVVTADGKV ALNQIGQISM KSPQVILVNM ASFPECTAAA DATA SEQUENCE IKAIRESGMN LNPEVEGTLI RVPIPKVTSG PSSG 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 0.620 116.321 115.700 0.001 0.000 2.632 2 S HA 0.194 4.663 4.470 -0.001 0.000 0.289 2 S C -0.805 173.790 174.600 -0.009 0.000 1.115 2 S CA -0.583 57.615 58.200 -0.003 0.000 0.889 2 S CB 2.201 65.399 63.200 -0.004 0.000 1.116 2 S HN -0.409 7.901 8.310 0.001 0.000 0.486 3 S N 1.665 117.359 115.700 -0.011 0.000 2.488 3 S HA -0.006 4.452 4.470 -0.020 0.000 0.278 3 S C 0.958 175.544 174.600 -0.024 0.000 1.259 3 S CA 0.472 58.661 58.200 -0.018 0.000 1.061 3 S CB 0.345 63.537 63.200 -0.014 0.000 0.910 3 S HN 0.064 8.369 8.310 -0.008 0.000 0.491 4 G N 5.105 113.883 108.800 -0.037 0.000 2.342 4 G HA2 -0.281 3.642 3.960 -0.063 0.000 0.267 4 G HA3 -0.281 3.656 3.960 -0.038 0.000 0.267 4 G C -0.998 173.882 174.900 -0.033 0.000 0.922 4 G CA 0.560 45.634 45.100 -0.044 0.000 1.342 4 G HN 0.608 8.871 8.290 -0.046 0.000 0.430 5 S N 0.891 116.570 115.700 -0.035 0.000 3.770 5 S HA -0.022 4.437 4.470 -0.020 0.000 0.238 5 S C -0.618 173.970 174.600 -0.021 0.000 1.143 5 S CA 0.619 58.806 58.200 -0.022 0.000 0.869 5 S CB 1.751 64.944 63.200 -0.013 0.000 1.057 5 S HN 0.253 8.535 8.310 -0.046 0.000 0.507 6 S N 0.869 116.556 115.700 -0.022 0.000 2.566 6 S HA 0.203 4.664 4.470 -0.015 0.000 0.273 6 S C -0.912 173.684 174.600 -0.006 0.000 1.157 6 S CA 0.067 58.262 58.200 -0.009 0.000 0.938 6 S CB 1.979 65.184 63.200 0.008 0.000 1.087 6 S HN -0.302 7.993 8.310 -0.024 0.000 0.474 7 G N 5.108 113.904 108.800 -0.008 0.000 2.924 7 G HA2 0.059 3.881 3.960 -0.230 0.000 0.273 7 G HA3 0.059 4.041 3.960 0.036 0.000 0.273 7 G C -1.329 173.738 174.900 0.278 0.000 0.734 7 G CA 0.403 45.520 45.100 0.027 0.000 2.065 7 G HN 0.602 8.887 8.290 -0.007 0.000 0.580 8 L N 0.171 121.544 121.223 0.250 0.000 2.658 8 L HA 0.211 4.627 4.340 0.126 0.000 0.222 8 L C -0.129 176.823 176.870 0.137 0.000 1.033 8 L CA 0.644 55.577 54.840 0.156 0.000 0.949 8 L CB 1.616 43.715 42.059 0.067 0.000 1.698 8 L HN -0.322 7.974 8.230 0.177 0.040 0.498 9 D N -1.159 119.314 120.400 0.122 0.000 2.271 9 D HA -0.385 4.279 4.640 0.039 0.000 0.207 9 D C 0.813 177.180 176.300 0.112 0.000 0.983 9 D CA 3.319 57.366 54.000 0.079 0.000 0.878 9 D CB -0.228 40.604 40.800 0.054 0.000 0.920 9 D HN -0.398 8.033 8.370 0.101 0.000 0.479 10 H N -2.578 116.481 119.070 -0.019 0.000 2.553 10 H HA 0.033 4.577 4.556 -0.019 0.000 0.276 10 H C 0.123 175.438 175.328 -0.022 0.000 0.979 10 H CA -0.123 55.913 56.048 -0.018 0.000 1.268 10 H CB 0.136 29.890 29.762 -0.014 0.000 1.450 10 H HN -0.043 8.485 8.280 0.481 0.040 0.527 11 I N 2.131 122.454 120.570 -0.412 0.000 3.003 11 I HA -0.256 3.524 4.170 -0.651 0.000 0.294 11 I C -0.827 175.162 176.117 -0.214 0.000 1.237 11 I CA 1.550 62.604 61.300 -0.410 0.000 1.417 11 I CB 0.476 38.358 38.000 -0.197 0.000 1.340 11 I HN -0.611 7.432 8.210 -0.036 0.145 0.594 12 T N 6.003 120.447 114.554 -0.184 0.000 2.856 12 T HA 0.490 4.919 4.350 -0.115 -0.149 0.283 12 T C -1.442 173.199 174.700 -0.099 0.000 1.008 12 T CA -1.006 61.020 62.100 -0.124 0.000 0.997 12 T CB 1.748 70.550 68.868 -0.111 0.000 0.992 12 T HN 0.198 8.318 8.240 -0.199 0.000 0.454 13 V N 4.286 124.144 119.914 -0.093 0.000 2.459 13 V HA 0.205 4.285 4.120 -0.068 0.000 0.295 13 V C -0.985 175.068 176.094 -0.069 0.000 1.029 13 V CA -2.451 59.802 62.300 -0.080 0.000 0.874 13 V CB 2.316 34.084 31.823 -0.091 0.000 0.985 13 V HN 1.126 9.136 8.190 -0.102 0.119 0.438 14 V N 8.695 128.579 119.914 -0.049 0.000 2.439 14 V HA -0.051 4.046 4.120 -0.038 0.000 0.271 14 V C 0.262 176.340 176.094 -0.027 0.000 1.040 14 V CA 0.481 62.760 62.300 -0.036 0.000 1.002 14 V CB -0.041 31.767 31.823 -0.026 0.000 1.000 14 V HN 0.489 8.652 8.190 -0.044 0.000 0.477 15 T N 4.710 119.249 114.554 -0.024 0.000 2.888 15 T HA 0.388 4.739 4.350 0.002 0.000 0.283 15 T C 1.380 176.086 174.700 0.010 0.000 1.013 15 T CA -1.970 60.128 62.100 -0.004 0.000 0.938 15 T CB 1.779 70.643 68.868 -0.006 0.000 1.298 15 T HN 0.328 8.449 8.240 -0.028 0.102 0.580 16 A N 2.390 125.226 122.820 0.028 0.000 1.877 16 A HA -0.308 4.025 4.320 0.022 0.000 0.218 16 A C 0.016 177.609 177.584 0.015 0.000 1.301 16 A CA 2.762 54.814 52.037 0.025 0.000 0.699 16 A CB -0.482 18.539 19.000 0.034 0.000 0.844 16 A HN 0.656 8.833 8.150 0.045 0.000 0.464 17 D N -1.779 118.630 120.400 0.016 0.000 2.963 17 D HA 0.137 4.780 4.640 0.006 0.000 0.361 17 D C -0.919 175.386 176.300 0.007 0.000 1.317 17 D CA -0.059 53.947 54.000 0.009 0.000 0.832 17 D CB 0.257 41.063 40.800 0.010 0.000 1.135 17 D HN -0.151 8.232 8.370 0.023 0.000 0.476 18 G N -1.894 106.908 108.800 0.002 0.000 2.495 18 G HA2 0.010 3.966 3.960 -0.005 0.000 0.294 18 G HA3 0.010 3.970 3.960 0.000 0.000 0.294 18 G C -3.052 171.838 174.900 -0.018 0.000 1.397 18 G CA 0.366 45.463 45.100 -0.004 0.000 0.790 18 G HN -0.776 7.514 8.290 0.001 0.000 0.486 19 K N -0.562 119.822 120.400 -0.026 0.000 2.385 19 K HA 0.890 5.331 4.320 -0.048 -0.150 0.248 19 K C -1.084 175.482 176.600 -0.056 0.000 0.955 19 K CA -1.893 54.369 56.287 -0.043 0.000 0.816 19 K CB 3.345 35.821 32.500 -0.039 0.000 1.250 19 K HN -0.053 8.184 8.250 -0.022 0.000 0.434 20 V N -3.027 116.839 119.914 -0.080 0.000 3.258 20 V HA 0.372 4.447 4.120 -0.075 0.000 0.299 20 V C -2.634 173.397 176.094 -0.106 0.000 1.376 20 V CA -2.255 59.987 62.300 -0.098 0.000 1.063 20 V CB 4.027 35.765 31.823 -0.141 0.000 1.103 20 V HN 0.242 8.381 8.190 -0.084 0.000 0.451 21 A N 0.088 122.849 122.820 -0.098 0.000 2.351 21 A HA 0.462 4.898 4.320 -0.094 -0.172 0.257 21 A C 0.612 178.133 177.584 -0.105 0.000 1.087 21 A CA -1.046 50.938 52.037 -0.089 0.000 0.798 21 A CB 0.951 19.917 19.000 -0.056 0.000 1.033 21 A HN 0.250 8.347 8.150 -0.089 0.000 0.488 22 L N -1.499 119.673 121.223 -0.085 0.000 2.353 22 L HA -0.247 4.033 4.340 -0.099 0.000 0.220 22 L C 0.351 177.180 176.870 -0.067 0.000 1.133 22 L CA 1.614 56.408 54.840 -0.077 0.000 0.798 22 L CB 0.205 42.235 42.059 -0.048 0.000 0.922 22 L HN 0.216 8.399 8.230 -0.078 0.000 0.445 23 N N -4.415 114.254 118.700 -0.053 0.000 2.378 23 N HA 0.061 4.903 4.740 -0.028 -0.119 0.243 23 N C -0.385 175.092 175.510 -0.055 0.000 1.137 23 N CA -0.460 52.569 53.050 -0.036 0.000 0.862 23 N CB -0.984 37.497 38.487 -0.011 0.000 1.116 23 N HN -0.243 8.066 8.380 -0.048 0.043 0.499 24 Q N -1.784 117.948 119.800 -0.113 0.000 2.570 24 Q HA 0.154 4.445 4.340 -0.081 0.000 0.222 24 Q C 0.817 176.621 176.000 -0.326 0.000 0.769 24 Q CA 1.416 57.123 55.803 -0.160 0.000 0.934 24 Q CB 1.100 29.734 28.738 -0.174 0.000 1.309 24 Q HN -0.342 7.744 8.270 -0.141 0.099 0.565 25 I N -6.242 114.017 120.570 -0.518 0.000 2.830 25 I HA -0.107 2.675 4.170 -2.313 0.000 0.263 25 I C -0.458 175.526 176.117 -0.222 0.000 1.230 25 I CA 1.466 62.196 61.300 -0.951 0.000 1.480 25 I CB 0.271 37.822 38.000 -0.749 0.000 1.095 25 I HN -0.855 7.126 8.210 -0.382 0.000 0.455 26 G N -3.461 105.281 108.800 -0.096 0.000 2.695 26 G HA2 0.251 4.373 3.960 0.096 0.000 0.290 26 G HA3 0.251 4.208 3.960 0.015 0.012 0.290 26 G C -3.143 171.764 174.900 0.013 0.000 1.410 26 G CA -0.460 44.652 45.100 0.021 0.000 0.844 26 G HN -0.952 7.295 8.290 -0.136 -0.038 0.478 27 Q N -0.567 119.253 119.800 0.032 0.000 2.314 27 Q HA 0.349 4.699 4.340 0.017 0.000 0.259 27 Q C -0.620 175.390 176.000 0.017 0.000 0.951 27 Q CA -1.566 54.252 55.803 0.024 0.000 0.909 27 Q CB 2.377 31.134 28.738 0.032 0.000 1.236 27 Q HN 0.179 8.375 8.270 0.045 0.101 0.444 28 I N 6.795 127.372 120.570 0.011 0.000 2.416 28 I HA 0.246 4.630 4.170 0.011 -0.208 0.288 28 I C -0.071 176.053 176.117 0.011 0.000 1.051 28 I CA 0.445 61.751 61.300 0.011 0.000 1.375 28 I CB 0.786 38.792 38.000 0.010 0.000 1.407 28 I HN 0.338 8.553 8.210 0.009 0.000 0.516 29 S N 7.545 123.252 115.700 0.011 0.000 2.737 29 S HA 0.197 4.673 4.470 0.009 0.000 0.269 29 S C -0.973 173.632 174.600 0.009 0.000 1.150 29 S CA -1.009 57.197 58.200 0.010 0.000 1.077 29 S CB 1.232 64.438 63.200 0.011 0.000 1.075 29 S HN 0.992 9.193 8.310 0.011 0.115 0.476 30 M N 8.228 127.832 119.600 0.007 0.000 2.356 30 M HA -0.208 4.387 4.480 0.006 -0.111 0.348 30 M C -0.166 176.138 176.300 0.006 0.000 1.595 30 M CA 1.730 57.033 55.300 0.006 0.000 1.095 30 M CB -0.046 32.556 32.600 0.004 0.000 1.963 30 M HN 0.510 8.804 8.290 0.007 0.000 0.459 31 K N 7.183 127.587 120.400 0.006 0.000 2.107 31 K HA 0.075 4.398 4.320 0.005 0.000 0.211 31 K C 0.280 176.882 176.600 0.004 0.000 1.024 31 K CA -0.142 56.148 56.287 0.005 0.000 0.953 31 K CB 0.780 33.283 32.500 0.006 0.000 0.831 31 K HN 0.282 8.536 8.250 0.006 0.000 0.454 32 S N -0.842 114.861 115.700 0.004 0.000 2.661 32 S HA 0.321 4.793 4.470 0.003 0.000 0.265 32 S C 0.380 174.981 174.600 0.003 0.000 1.225 32 S CA -1.632 56.570 58.200 0.003 0.000 0.986 32 S CB 0.596 63.798 63.200 0.003 0.000 1.008 32 S HN -0.516 7.797 8.310 0.005 0.000 0.565 33 P HA 0.089 4.510 4.420 0.001 0.000 0.242 33 P C -0.714 176.587 177.300 0.001 0.000 1.197 33 P CA 0.961 64.062 63.100 0.001 0.000 0.765 33 P CB 0.223 31.923 31.700 0.001 0.000 0.936 34 Q N -4.045 115.756 119.800 0.002 0.000 2.330 34 Q HA 0.262 4.603 4.340 0.002 0.000 0.290 34 Q C -2.565 173.437 176.000 0.003 0.000 0.805 34 Q CA 0.027 55.831 55.803 0.002 0.000 1.054 34 Q CB 2.220 30.959 28.738 0.002 0.000 1.367 34 Q HN 0.293 8.490 8.270 0.002 0.075 0.387 35 V N 0.383 120.299 119.914 0.004 0.000 2.610 35 V HA 0.341 4.675 4.120 0.005 -0.211 0.298 35 V C -2.089 174.008 176.094 0.006 0.000 1.067 35 V CA -0.969 61.334 62.300 0.005 0.000 0.894 35 V CB 3.392 35.218 31.823 0.005 0.000 1.015 35 V HN -0.649 7.544 8.190 0.004 0.000 0.432 36 I N 7.172 127.746 120.570 0.007 0.000 2.315 36 I HA 0.062 4.237 4.170 0.008 0.000 0.291 36 I C -1.712 174.410 176.117 0.009 0.000 1.006 36 I CA -0.408 60.898 61.300 0.008 0.000 1.265 36 I CB 1.108 39.114 38.000 0.010 0.000 1.387 36 I HN 0.973 9.066 8.210 0.007 0.120 0.475 37 L N 7.672 128.901 121.223 0.009 0.000 2.307 37 L HA 0.806 5.383 4.340 0.010 -0.231 0.282 37 L C -1.000 175.877 176.870 0.012 0.000 1.051 37 L CA -1.196 53.650 54.840 0.010 0.000 0.804 37 L CB 2.751 44.816 42.059 0.011 0.000 1.197 37 L HN 0.004 8.136 8.230 0.009 0.103 0.431 38 V N 3.018 122.940 119.914 0.013 0.000 2.398 38 V HA 0.344 4.726 4.120 0.014 -0.254 0.282 38 V C -1.517 174.591 176.094 0.023 0.000 1.014 38 V CA -1.185 61.123 62.300 0.015 0.000 0.838 38 V CB 2.076 33.904 31.823 0.008 0.000 1.018 38 V HN 0.979 9.071 8.190 0.013 0.107 0.432 39 N N 7.422 126.139 118.700 0.028 0.000 2.475 39 N HA 0.166 5.065 4.740 0.033 -0.139 0.267 39 N C -0.310 175.236 175.510 0.061 0.000 1.169 39 N CA 0.312 53.386 53.050 0.038 0.000 0.947 39 N CB 1.095 39.604 38.487 0.036 0.000 1.061 39 N HN 0.374 8.769 8.380 0.026 0.000 0.466 40 M N 5.254 124.895 119.600 0.069 0.000 2.771 40 M HA 0.421 5.126 4.480 0.152 -0.134 0.341 40 M C 0.433 176.799 176.300 0.110 0.000 1.226 40 M CA -1.928 53.441 55.300 0.115 0.000 0.955 40 M CB -1.808 30.852 32.600 0.099 0.000 1.318 40 M HN 1.310 9.504 8.290 0.054 0.129 0.514 41 A N 1.502 124.368 122.820 0.076 0.000 2.125 41 A HA -0.176 4.160 4.320 0.026 0.000 0.219 41 A C 0.938 178.532 177.584 0.017 0.000 1.156 41 A CA 2.663 54.723 52.037 0.039 0.000 0.671 41 A CB -0.977 18.039 19.000 0.027 0.000 0.794 41 A HN -0.213 8.104 8.150 0.070 -0.125 0.459 42 S N -3.891 111.855 115.700 0.077 0.000 2.503 42 S HA -0.037 4.349 4.470 -0.140 0.000 0.215 42 S C -0.531 173.857 174.600 -0.353 0.000 1.003 42 S CA 0.991 59.166 58.200 -0.041 0.000 0.910 42 S CB 1.271 64.577 63.200 0.177 0.000 0.790 42 S HN 0.195 8.558 8.310 0.165 0.046 0.514 43 F N -1.379 118.571 119.950 -0.000 0.000 2.824 43 F HA 0.357 4.884 4.527 -0.001 0.000 0.368 43 F C -2.061 173.738 175.800 -0.001 0.000 1.398 43 F CA -1.586 56.413 58.000 -0.001 0.000 1.142 43 F CB 0.789 39.788 39.000 -0.001 0.000 1.997 43 F HN -0.280 7.977 8.300 0.255 0.197 0.598 44 P HA 0.085 4.548 4.420 0.071 0.000 0.241 44 P C 0.378 177.712 177.300 0.056 0.000 1.191 44 P CA 0.851 63.987 63.100 0.060 0.000 0.771 44 P CB 0.334 32.047 31.700 0.023 0.000 0.929 45 E N -3.975 116.265 120.200 0.068 0.000 2.452 45 E HA -0.055 4.319 4.350 0.040 0.000 0.197 45 E C -0.272 176.376 176.600 0.080 0.000 1.022 45 E CA 1.108 57.543 56.400 0.057 0.000 0.890 45 E CB -0.835 28.889 29.700 0.040 0.000 0.918 45 E HN 0.279 8.631 8.360 0.078 0.056 0.496 46 C N 0.942 120.317 119.300 0.125 0.000 2.760 46 C HA 0.340 4.843 4.460 0.071 0.000 0.293 46 C C 0.040 175.069 174.990 0.065 0.000 1.383 46 C CA -0.841 58.239 59.018 0.102 0.000 1.771 46 C CB 1.037 28.862 27.740 0.141 0.000 2.353 46 C HN -0.392 7.771 8.230 0.169 0.169 0.578 47 T N 2.516 117.108 114.554 0.063 0.000 2.643 47 T HA -0.315 4.062 4.350 0.044 0.000 0.264 47 T C 1.343 176.057 174.700 0.022 0.000 1.045 47 T CA 5.497 67.623 62.100 0.042 0.000 1.155 47 T CB -0.109 68.783 68.868 0.040 0.000 0.863 47 T HN -0.382 7.828 8.240 0.068 0.070 0.420 48 A N 0.087 122.920 122.820 0.020 0.000 1.892 48 A HA -0.320 4.005 4.320 0.009 0.000 0.218 48 A C 1.468 179.055 177.584 0.004 0.000 1.188 48 A CA 3.013 55.056 52.037 0.011 0.000 0.631 48 A CB -0.917 18.090 19.000 0.012 0.000 0.822 48 A HN 0.123 8.288 8.150 0.025 0.000 0.447 49 A N -1.355 121.468 122.820 0.005 0.000 1.894 49 A HA -0.494 3.822 4.320 -0.006 0.000 0.220 49 A C 1.705 179.278 177.584 -0.017 0.000 1.237 49 A CA 3.170 55.203 52.037 -0.006 0.000 0.660 49 A CB -0.938 18.058 19.000 -0.006 0.000 0.835 49 A HN -0.062 8.097 8.150 0.014 0.000 0.461 50 A N -1.557 121.251 122.820 -0.020 0.000 1.859 50 A HA -0.485 3.810 4.320 -0.042 0.000 0.218 50 A C 1.868 179.441 177.584 -0.018 0.000 1.209 50 A CA 3.095 55.115 52.037 -0.027 0.000 0.639 50 A CB -0.621 18.365 19.000 -0.023 0.000 0.835 50 A HN -0.675 7.467 8.150 -0.012 0.000 0.450 51 I N -1.529 119.036 120.570 -0.008 0.000 2.143 51 I HA -0.698 3.470 4.170 -0.004 0.000 0.245 51 I C 2.138 178.250 176.117 -0.008 0.000 1.068 51 I CA 4.583 65.880 61.300 -0.005 0.000 1.326 51 I CB -0.277 37.723 38.000 0.000 0.000 1.028 51 I HN -0.579 7.629 8.210 -0.003 0.000 0.412 52 K N -1.262 119.132 120.400 -0.010 0.000 1.977 52 K HA -0.481 3.834 4.320 -0.008 0.000 0.218 52 K C 2.116 178.706 176.600 -0.018 0.000 1.051 52 K CA 3.833 60.113 56.287 -0.012 0.000 0.953 52 K CB -0.256 32.237 32.500 -0.011 0.000 0.727 52 K HN 0.136 8.201 8.250 -0.008 0.180 0.445 53 A N -0.398 122.406 122.820 -0.026 0.000 1.906 53 A HA -0.383 3.913 4.320 -0.039 0.000 0.222 53 A C 1.998 179.563 177.584 -0.031 0.000 1.282 53 A CA 3.115 55.130 52.037 -0.038 0.000 0.675 53 A CB -0.618 18.351 19.000 -0.052 0.000 0.838 53 A HN -0.288 7.846 8.150 -0.028 0.000 0.469 54 I N -2.292 118.265 120.570 -0.023 0.000 2.091 54 I HA -0.561 3.603 4.170 -0.011 0.000 0.240 54 I C 2.736 178.849 176.117 -0.008 0.000 1.046 54 I CA 4.173 65.466 61.300 -0.012 0.000 1.306 54 I CB -0.183 37.814 38.000 -0.005 0.000 1.018 54 I HN -0.529 7.667 8.210 -0.023 0.000 0.404 55 R N -1.929 118.567 120.500 -0.007 0.000 2.120 55 R HA -0.225 4.114 4.340 -0.002 0.000 0.234 55 R C 2.102 178.397 176.300 -0.007 0.000 1.123 55 R CA 2.837 58.934 56.100 -0.005 0.000 0.975 55 R CB 0.034 30.332 30.300 -0.004 0.000 0.866 55 R HN -0.421 7.787 8.270 -0.008 0.057 0.446 56 E N -2.583 117.609 120.200 -0.013 0.000 2.368 56 E HA 0.033 4.376 4.350 -0.011 0.000 0.188 56 E C -0.214 176.374 176.600 -0.021 0.000 1.061 56 E CA 0.267 56.657 56.400 -0.016 0.000 0.933 56 E CB -0.051 29.637 29.700 -0.019 0.000 1.091 56 E HN 0.196 8.306 8.360 -0.016 0.240 0.458 57 S N 0.047 115.737 115.700 -0.016 0.000 2.457 57 S HA 0.188 4.641 4.470 -0.028 0.000 0.237 57 S C 0.478 175.080 174.600 0.002 0.000 1.213 57 S CA -0.874 57.316 58.200 -0.016 0.000 1.218 57 S CB 0.070 63.259 63.200 -0.019 0.000 0.922 57 S HN -0.267 7.844 8.310 -0.011 0.193 0.488 58 G N 0.413 109.213 108.800 0.001 0.000 2.439 58 G HA2 -0.317 3.645 3.960 0.003 0.000 0.305 58 G HA3 -0.317 3.648 3.960 0.009 0.000 0.305 58 G C -0.478 174.429 174.900 0.011 0.000 0.966 58 G CA 1.234 46.337 45.100 0.006 0.000 0.890 58 G HN 0.174 8.404 8.290 -0.005 0.057 0.513 59 M N -0.280 119.326 119.600 0.009 0.000 2.053 59 M HA 0.012 4.499 4.480 0.012 0.000 0.297 59 M C -1.125 175.179 176.300 0.007 0.000 0.921 59 M CA -0.616 54.691 55.300 0.012 0.000 0.918 59 M CB 2.289 34.900 32.600 0.018 0.000 1.499 59 M HN -0.561 7.705 8.290 0.005 0.027 0.422 60 N N 6.413 125.117 118.700 0.006 0.000 3.127 60 N HA -0.056 4.686 4.740 0.003 0.000 0.317 60 N C -1.339 174.174 175.510 0.005 0.000 1.242 60 N CA 0.328 53.380 53.050 0.004 0.000 1.203 60 N CB -1.211 37.278 38.487 0.004 0.000 1.462 60 N HN 0.440 8.824 8.380 0.007 0.000 0.546 61 L N -0.727 120.499 121.223 0.005 0.000 2.332 61 L HA 0.156 4.499 4.340 0.005 0.000 0.269 61 L C -1.567 175.306 176.870 0.004 0.000 1.016 61 L CA -1.056 53.787 54.840 0.005 0.000 0.809 61 L CB 2.050 44.114 42.059 0.008 0.000 1.280 61 L HN -0.133 8.032 8.230 0.005 0.068 0.447 62 N N 0.770 119.473 118.700 0.004 0.000 2.706 62 N HA 0.347 5.089 4.740 0.003 0.000 0.240 62 N C -1.931 173.581 175.510 0.004 0.000 1.039 62 N CA -3.052 50.001 53.050 0.004 0.000 0.888 62 N CB 0.637 39.126 38.487 0.003 0.000 1.128 62 N HN 0.304 8.686 8.380 0.005 0.000 0.512 63 P HA 0.150 4.687 4.420 0.005 -0.114 0.278 63 P C -0.970 176.332 177.300 0.005 0.000 1.238 63 P CA -0.571 62.532 63.100 0.004 0.000 0.794 63 P CB 0.933 32.635 31.700 0.003 0.000 0.955 64 E N 0.802 121.006 120.200 0.005 0.000 2.254 64 E HA 0.270 4.623 4.350 0.005 0.000 0.258 64 E C -1.107 175.498 176.600 0.007 0.000 1.033 64 E CA -1.340 55.064 56.400 0.006 0.000 0.893 64 E CB 3.476 33.180 29.700 0.006 0.000 1.204 64 E HN 0.903 9.132 8.360 0.006 0.135 0.425 65 V N 0.172 120.091 119.914 0.008 0.000 2.653 65 V HA 0.113 4.240 4.120 0.011 0.000 0.298 65 V C -2.152 173.947 176.094 0.010 0.000 1.097 65 V CA 0.197 62.503 62.300 0.010 0.000 0.908 65 V CB 2.755 34.584 31.823 0.010 0.000 1.024 65 V HN 0.212 8.406 8.190 0.007 0.000 0.435 66 E N 9.149 129.356 120.200 0.011 0.000 2.267 66 E HA 0.338 4.694 4.350 0.009 0.000 0.248 66 E C 0.168 176.775 176.600 0.012 0.000 0.899 66 E CA -1.474 54.932 56.400 0.010 0.000 0.764 66 E CB 1.416 31.122 29.700 0.009 0.000 1.227 66 E HN 0.222 8.475 8.360 0.012 0.114 0.421 67 G N 6.883 115.690 108.800 0.011 0.000 4.862 67 G HA2 -0.491 3.475 3.960 0.010 0.000 0.344 67 G HA3 -0.491 3.476 3.960 0.010 0.000 0.344 67 G C -0.227 174.682 174.900 0.016 0.000 1.365 67 G CA 2.281 47.388 45.100 0.012 0.000 1.066 67 G HN 0.730 9.025 8.290 0.010 0.000 0.808 68 T N -1.559 113.006 114.554 0.018 0.000 3.403 68 T HA 0.127 4.495 4.350 0.030 0.000 0.308 68 T C -1.676 173.041 174.700 0.028 0.000 0.952 68 T CA -1.003 61.112 62.100 0.026 0.000 0.970 68 T CB 1.765 70.648 68.868 0.026 0.000 1.189 68 T HN -0.126 8.111 8.240 0.016 0.013 0.528 69 L N 3.521 124.757 121.223 0.021 0.000 2.353 69 L HA 0.426 4.939 4.340 0.024 -0.160 0.270 69 L C -1.650 175.230 176.870 0.016 0.000 1.003 69 L CA -0.276 54.576 54.840 0.020 0.000 0.862 69 L CB 2.525 44.593 42.059 0.016 0.000 1.221 69 L HN 0.453 8.562 8.230 0.018 0.132 0.430 70 I N 5.468 126.048 120.570 0.017 0.000 2.575 70 I HA -0.035 4.249 4.170 0.012 -0.107 0.285 70 I C -1.160 174.964 176.117 0.011 0.000 1.085 70 I CA 0.508 61.815 61.300 0.013 0.000 1.403 70 I CB 0.930 38.937 38.000 0.011 0.000 1.409 70 I HN 0.958 9.085 8.210 0.020 0.095 0.557 71 R N 6.172 126.677 120.500 0.009 0.000 2.494 71 R HA 0.453 4.939 4.340 0.008 -0.141 0.305 71 R C -1.626 174.679 176.300 0.007 0.000 0.959 71 R CA -0.926 55.179 56.100 0.008 0.000 0.864 71 R CB 3.156 33.460 30.300 0.007 0.000 1.159 71 R HN 0.028 8.161 8.270 0.008 0.142 0.446 72 V N 6.369 126.288 119.914 0.007 0.000 2.340 72 V HA 0.456 4.580 4.120 0.007 0.000 0.277 72 V C -2.515 173.583 176.094 0.007 0.000 1.017 72 V CA -3.723 58.581 62.300 0.008 0.000 0.820 72 V CB 3.170 34.998 31.823 0.009 0.000 1.028 72 V HN 0.714 8.806 8.190 0.008 0.103 0.436 73 P HA 0.370 4.981 4.420 0.005 -0.188 0.275 73 P C -0.899 176.405 177.300 0.005 0.000 1.227 73 P CA -1.419 61.684 63.100 0.005 0.000 0.781 73 P CB 0.633 32.336 31.700 0.005 0.000 0.906 74 I N 2.977 123.550 120.570 0.005 0.000 2.396 74 I HA 0.201 4.374 4.170 0.005 0.000 0.292 74 I C -0.810 175.309 176.117 0.003 0.000 0.999 74 I CA -3.073 58.230 61.300 0.004 0.000 1.310 74 I CB -0.842 37.160 38.000 0.003 0.000 1.404 74 I HN 0.659 8.751 8.210 0.004 0.120 0.496 75 P HA 0.177 4.598 4.420 0.003 0.000 0.277 75 P C -1.317 175.984 177.300 0.001 0.000 1.271 75 P CA -0.614 62.487 63.100 0.003 0.000 0.795 75 P CB 0.531 32.233 31.700 0.003 0.000 1.101 76 K N -0.547 119.854 120.400 0.001 0.000 2.090 76 K HA 0.146 4.466 4.320 0.000 0.000 0.250 76 K C 0.124 176.724 176.600 0.000 0.000 1.004 76 K CA -0.614 55.673 56.287 0.001 0.000 0.919 76 K CB 0.495 32.995 32.500 0.001 0.000 1.045 76 K HN 0.066 8.317 8.250 0.001 0.000 0.471 77 V N 0.985 120.899 119.914 -0.001 0.000 3.032 77 V HA -0.194 3.925 4.120 -0.001 0.000 0.307 77 V C -0.068 176.026 176.094 -0.001 0.000 1.097 77 V CA 1.094 63.394 62.300 -0.001 0.000 1.191 77 V CB 0.480 32.302 31.823 -0.001 0.000 0.964 77 V HN -0.020 8.169 8.190 -0.001 0.000 0.494 78 T N 3.915 118.468 114.554 -0.001 0.000 0.690 78 T HA -0.206 4.144 4.350 -0.001 0.000 0.758 78 T C -1.570 173.130 174.700 0.000 0.000 0.990 78 T CA 0.560 62.660 62.100 -0.001 0.000 3.999 78 T CB 0.445 69.312 68.868 -0.001 0.000 2.259 78 T HN -0.033 8.206 8.240 -0.001 0.000 0.391 79 S N 3.711 119.411 115.700 0.000 0.000 2.422 79 S HA 0.143 4.614 4.470 0.001 0.000 0.298 79 S C 1.022 175.623 174.600 0.001 0.000 1.118 79 S CA -0.526 57.675 58.200 0.001 0.000 1.083 79 S CB 0.786 63.987 63.200 0.002 0.000 0.971 79 S HN 0.032 8.342 8.310 0.000 0.000 0.478 80 G N 4.340 113.140 108.800 0.001 0.000 2.546 80 G HA2 -0.354 3.606 3.960 0.001 0.000 0.346 80 G HA3 -0.354 3.606 3.960 0.001 0.000 0.346 80 G C -2.627 172.273 174.900 0.001 0.000 1.334 80 G CA -0.540 44.561 45.100 0.001 0.000 0.925 80 G HN 0.318 8.609 8.290 0.001 0.000 0.537 81 P HA 0.044 4.464 4.420 0.000 0.000 0.275 81 P C -1.746 175.554 177.300 0.000 0.000 1.276 81 P CA 0.030 63.130 63.100 0.000 0.000 0.782 81 P CB -0.043 31.657 31.700 0.000 0.000 0.851 82 S N 4.564 120.264 115.700 0.000 0.000 2.659 82 S HA 0.262 4.732 4.470 0.000 0.000 0.312 82 S C -0.914 173.686 174.600 -0.000 0.000 1.114 82 S CA -0.505 57.695 58.200 0.000 0.000 1.063 82 S CB 1.232 64.432 63.200 -0.000 0.000 0.996 82 S HN 0.093 8.403 8.310 0.000 0.000 0.478 83 S N 3.265 118.965 115.700 -0.000 0.000 2.288 83 S HA 0.153 4.623 4.470 -0.000 0.000 0.258 83 S C -0.289 174.311 174.600 -0.000 0.000 0.919 83 S CA 0.004 58.204 58.200 -0.000 0.000 1.010 83 S CB 0.191 63.391 63.200 -0.000 0.000 1.231 83 S HN 0.167 8.477 8.310 -0.000 0.000 0.403 84 G N 0.000 108.800 108.800 -0.000 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 84 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 84 G HN 0.000 8.290 8.290 -0.000 0.000 0.925