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 2dn0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGASI YKNKKSHEQL SALKGSFCRN QFPGQSEVEH LTKVTGLSTR DATA SEQUENCE EVRKWFSDRR YHCRNLKGSR SGPSSG 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 0.000 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.000 1 G C 0.000 174.904 174.900 0.007 0.000 0.000 1 G CA 0.000 45.104 45.100 0.006 0.000 0.000 2 S N 1.205 116.910 115.700 0.009 0.000 2.472 2 S HA 0.508 4.983 4.470 0.009 0.000 0.303 2 S C -0.154 174.454 174.600 0.013 0.000 1.099 2 S CA -0.395 57.812 58.200 0.010 0.000 1.077 2 S CB 1.748 64.955 63.200 0.011 0.000 1.031 2 S HN -0.079 8.237 8.310 0.009 0.000 0.487 3 S N 5.239 120.947 115.700 0.013 0.000 2.877 3 S HA -0.022 4.458 4.470 0.017 0.000 0.230 3 S C -0.159 174.454 174.600 0.021 0.000 0.999 3 S CA 0.320 58.530 58.200 0.016 0.000 0.866 3 S CB 1.193 64.401 63.200 0.014 0.000 0.819 3 S HN 0.257 8.574 8.310 0.012 0.000 0.607 4 G N 3.376 112.187 108.800 0.019 0.000 2.472 4 G HA2 -0.134 3.844 3.960 0.029 0.000 0.291 4 G HA3 -0.134 3.838 3.960 0.019 0.000 0.291 4 G C -0.134 174.782 174.900 0.028 0.000 0.898 4 G CA -0.073 45.041 45.100 0.024 0.000 1.645 4 G HN 0.037 8.335 8.290 0.015 0.000 0.459 5 S N 2.724 118.445 115.700 0.036 0.000 2.592 5 S HA -0.160 4.329 4.470 0.031 0.000 0.256 5 S C 0.010 174.633 174.600 0.039 0.000 1.369 5 S CA 0.722 58.944 58.200 0.038 0.000 0.984 5 S CB 0.997 64.225 63.200 0.047 0.000 0.919 5 S HN -0.294 8.039 8.310 0.040 0.000 0.576 6 S N 0.490 116.212 115.700 0.038 0.000 2.429 6 S HA -0.005 4.484 4.470 0.033 0.000 0.302 6 S C 0.081 174.708 174.600 0.045 0.000 1.115 6 S CA 0.086 58.308 58.200 0.035 0.000 1.095 6 S CB -0.244 62.973 63.200 0.027 0.000 0.987 6 S HN 0.058 8.390 8.310 0.037 0.000 0.474 7 G N 5.180 114.007 108.800 0.045 0.000 2.756 7 G HA2 -0.209 3.771 3.960 0.033 0.000 0.151 7 G HA3 -0.209 3.790 3.960 0.065 0.000 0.151 7 G C -1.631 173.306 174.900 0.063 0.000 1.071 7 G CA -0.383 44.748 45.100 0.051 0.000 0.881 7 G HN 0.429 8.741 8.290 0.038 0.000 0.517 8 A N 0.941 123.786 122.820 0.042 0.000 2.666 8 A HA 0.196 4.566 4.320 0.083 0.000 0.312 8 A C -0.792 176.778 177.584 -0.024 0.000 1.471 8 A CA -0.365 51.700 52.037 0.045 0.000 1.134 8 A CB -0.093 18.943 19.000 0.059 0.000 1.129 8 A HN -0.066 8.104 8.150 0.033 0.000 0.539 9 S N 2.001 117.627 115.700 -0.123 0.000 2.596 9 S HA 0.199 4.546 4.470 -0.204 0.000 0.318 9 S C -0.609 173.651 174.600 -0.567 0.000 1.097 9 S CA -1.533 56.478 58.200 -0.316 0.000 1.080 9 S CB 1.231 64.214 63.200 -0.362 0.000 0.991 9 S HN -0.084 8.184 8.310 -0.071 0.000 0.471 10 I N 6.435 126.812 120.570 -0.321 0.000 2.906 10 I HA -0.209 3.911 4.170 -0.083 0.000 0.302 10 I C -0.404 175.491 176.117 -0.370 0.000 1.220 10 I CA 1.258 62.419 61.300 -0.231 0.000 1.441 10 I CB 0.007 37.908 38.000 -0.165 0.000 1.336 10 I HN 0.341 8.414 8.210 -0.228 0.000 0.565 11 Y N 9.647 129.960 120.300 0.023 0.000 2.654 11 Y HA 0.087 4.642 4.550 0.008 0.000 0.327 11 Y C -0.431 175.477 175.900 0.013 0.000 1.122 11 Y CA -1.100 57.011 58.100 0.019 0.000 1.227 11 Y CB 2.687 41.167 38.460 0.034 0.000 1.370 11 Y HN -0.059 8.304 8.280 0.139 0.000 0.528 12 K N 0.912 121.437 120.400 0.209 0.000 2.581 12 K HA 0.250 4.627 4.320 0.095 0.000 0.249 12 K C -1.668 174.986 176.600 0.090 0.000 0.966 12 K CA -0.338 56.013 56.287 0.107 0.000 0.811 12 K CB 0.550 33.083 32.500 0.054 0.000 1.223 12 K HN 0.172 8.586 8.250 0.274 0.000 0.438 13 N N 2.004 120.747 118.700 0.072 0.000 2.710 13 N HA -0.025 4.739 4.740 0.041 0.000 0.257 13 N C -1.693 173.843 175.510 0.043 0.000 1.327 13 N CA -0.218 52.861 53.050 0.050 0.000 0.861 13 N CB 1.875 40.387 38.487 0.042 0.000 1.532 13 N HN 0.082 8.507 8.380 0.076 0.000 0.499 14 K N 2.382 122.800 120.400 0.030 0.000 2.368 14 K HA 0.041 4.379 4.320 0.031 0.000 0.282 14 K C -0.591 176.025 176.600 0.027 0.000 1.035 14 K CA 0.305 56.609 56.287 0.028 0.000 0.973 14 K CB 0.487 32.999 32.500 0.020 0.000 0.957 14 K HN 0.201 8.466 8.250 0.025 0.000 0.474 15 K N 3.266 123.685 120.400 0.032 0.000 2.395 15 K HA 0.232 4.559 4.320 0.012 0.000 0.247 15 K C -1.530 175.083 176.600 0.022 0.000 0.973 15 K CA -0.920 55.380 56.287 0.022 0.000 0.828 15 K CB 3.369 35.885 32.500 0.027 0.000 1.272 15 K HN 0.185 8.458 8.250 0.038 0.000 0.439 16 S N 2.432 118.136 115.700 0.008 0.000 2.438 16 S HA 0.218 4.717 4.470 0.048 0.000 0.293 16 S C 0.450 175.070 174.600 0.033 0.000 1.141 16 S CA -1.014 57.202 58.200 0.027 0.000 1.080 16 S CB 0.594 63.802 63.200 0.014 0.000 0.978 16 S HN 0.394 8.698 8.310 -0.010 0.000 0.479 17 H N 8.015 127.075 119.070 -0.016 0.000 2.330 17 H HA -0.511 4.036 4.556 -0.016 0.000 0.290 17 H C 1.540 176.844 175.328 -0.040 0.000 1.111 17 H CA 4.701 60.737 56.048 -0.020 0.000 1.226 17 H CB 0.362 30.119 29.762 -0.007 0.000 1.355 17 H HN 0.725 9.109 8.280 0.174 0.000 0.485 18 E N -2.711 117.558 120.200 0.116 0.000 2.136 18 E HA -0.414 3.994 4.350 0.096 0.000 0.208 18 E C 2.881 179.453 176.600 -0.047 0.000 1.035 18 E CA 3.732 60.161 56.400 0.048 0.000 0.838 18 E CB -0.779 28.935 29.700 0.023 0.000 0.748 18 E HN 0.563 9.000 8.360 0.137 0.005 0.459 19 Q N -1.736 118.008 119.800 -0.093 0.000 2.089 19 Q HA -0.186 4.066 4.340 -0.147 0.000 0.195 19 Q C 2.310 178.145 176.000 -0.276 0.000 0.963 19 Q CA 2.354 58.060 55.803 -0.162 0.000 0.834 19 Q CB 0.509 29.160 28.738 -0.146 0.000 0.906 19 Q HN -0.123 8.011 8.270 -0.065 0.097 0.452 20 L N -0.052 120.989 121.223 -0.304 0.000 1.978 20 L HA -0.548 3.471 4.340 -0.535 0.000 0.218 20 L C 1.438 178.036 176.870 -0.454 0.000 1.075 20 L CA 3.325 57.913 54.840 -0.420 0.000 0.767 20 L CB 0.016 41.870 42.059 -0.341 0.000 0.890 20 L HN -0.496 7.550 8.230 -0.220 0.052 0.434 21 S N -1.216 114.208 115.700 -0.459 0.000 2.378 21 S HA -0.510 3.793 4.470 -0.278 0.000 0.229 21 S C 1.742 176.223 174.600 -0.199 0.000 1.052 21 S CA 3.354 61.381 58.200 -0.288 0.000 1.084 21 S CB -0.842 62.287 63.200 -0.117 0.000 0.950 21 S HN 0.261 8.130 8.310 -0.560 0.105 0.440 22 A N 2.161 124.865 122.820 -0.193 0.000 1.869 22 A HA -0.282 3.992 4.320 -0.077 0.000 0.218 22 A C 2.285 179.736 177.584 -0.221 0.000 1.203 22 A CA 2.595 54.538 52.037 -0.156 0.000 0.638 22 A CB -0.923 17.981 19.000 -0.159 0.000 0.831 22 A HN -0.643 7.392 8.150 -0.192 0.000 0.450 23 L N -2.380 118.574 121.223 -0.447 0.000 1.997 23 L HA -0.531 3.526 4.340 -0.473 0.000 0.216 23 L C 3.017 179.579 176.870 -0.513 0.000 1.074 23 L CA 2.946 57.347 54.840 -0.731 0.000 0.763 23 L CB -0.538 40.514 42.059 -1.678 0.000 0.890 23 L HN -0.582 7.356 8.230 -0.487 0.000 0.434 24 K N -1.200 118.980 120.400 -0.366 0.000 2.001 24 K HA -0.391 4.122 4.320 0.322 0.000 0.214 24 K C 2.999 179.665 176.600 0.111 0.000 1.050 24 K CA 3.380 59.700 56.287 0.054 0.000 0.934 24 K CB -0.389 32.144 32.500 0.055 0.000 0.718 24 K HN -0.193 7.773 8.250 -0.474 0.000 0.443 25 G N -2.806 106.017 108.800 0.039 0.000 2.626 25 G HA2 -0.307 3.703 3.960 0.084 0.000 0.224 25 G HA3 -0.307 3.683 3.960 0.050 0.000 0.224 25 G C 1.148 176.121 174.900 0.121 0.000 1.095 25 G CA 2.197 47.342 45.100 0.074 0.000 0.738 25 G HN 0.057 8.332 8.290 -0.025 0.000 0.600 26 S N 1.662 117.454 115.700 0.152 0.000 2.388 26 S HA -0.075 4.496 4.470 0.168 0.000 0.223 26 S C 1.049 175.841 174.600 0.319 0.000 1.034 26 S CA 3.199 61.537 58.200 0.230 0.000 0.963 26 S CB 0.423 63.816 63.200 0.321 0.000 0.827 26 S HN -0.224 7.965 8.310 0.094 0.177 0.481 27 F N 4.195 124.299 119.950 0.256 0.000 2.039 27 F HA -0.061 4.931 4.527 0.441 -0.200 0.294 27 F C 1.939 177.848 175.800 0.182 0.000 1.130 27 F CA 3.181 61.363 58.000 0.303 0.000 1.189 27 F CB 0.169 39.331 39.000 0.269 0.000 0.983 27 F HN -0.129 8.335 8.300 0.432 0.095 0.471 28 C N -2.143 117.450 119.300 0.489 0.000 2.369 28 C HA -0.424 4.253 4.460 0.362 0.000 0.273 28 C C 1.325 176.429 174.990 0.190 0.000 1.172 28 C CA 2.342 61.544 59.018 0.307 0.000 1.791 28 C CB -0.910 26.945 27.740 0.192 0.000 2.086 28 C HN -0.087 8.423 8.230 0.467 0.000 0.459 29 R N 0.122 120.706 120.500 0.140 0.000 2.056 29 R HA -0.128 4.248 4.340 0.061 0.000 0.227 29 R C 0.387 176.699 176.300 0.020 0.000 1.149 29 R CA 1.836 57.977 56.100 0.068 0.000 0.937 29 R CB 0.408 30.739 30.300 0.051 0.000 0.835 29 R HN -0.440 7.926 8.270 0.164 0.003 0.430 30 N N -1.810 116.885 118.700 -0.009 0.000 2.424 30 N HA 0.173 4.835 4.740 -0.130 0.000 0.271 30 N C 0.005 175.379 175.510 -0.228 0.000 0.985 30 N CA -1.056 51.920 53.050 -0.124 0.000 0.921 30 N CB 1.066 39.455 38.487 -0.164 0.000 1.149 30 N HN -0.151 8.255 8.380 0.044 0.000 0.492 31 Q N 4.416 124.068 119.800 -0.247 0.000 2.029 31 Q HA -0.347 3.616 4.340 -0.629 0.000 0.209 31 Q C -0.293 175.454 176.000 -0.421 0.000 0.999 31 Q CA 3.697 59.292 55.803 -0.348 0.000 0.857 31 Q CB 0.552 29.337 28.738 0.077 0.000 0.926 31 Q HN 0.542 8.712 8.270 -0.167 0.000 0.415 32 F N -8.038 111.710 119.950 -0.336 0.000 2.565 32 F HA 0.311 4.634 4.527 -0.340 0.000 0.313 32 F C -2.815 172.820 175.800 -0.276 0.000 1.091 32 F CA -4.573 53.245 58.000 -0.302 0.000 0.915 32 F CB 0.582 39.451 39.000 -0.218 0.000 1.208 32 F HN -0.752 7.280 8.300 -0.446 0.000 0.453 33 P HA 0.132 4.377 4.420 -0.291 0.000 0.273 33 P C -1.416 175.742 177.300 -0.237 0.000 1.250 33 P CA -0.685 62.196 63.100 -0.365 0.000 0.793 33 P CB 1.533 32.911 31.700 -0.537 0.000 1.011 34 G N -1.655 107.039 108.800 -0.176 0.000 2.477 34 G HA2 0.044 3.964 3.960 -0.066 0.000 0.197 34 G HA3 0.044 3.931 3.960 -0.121 0.000 0.197 34 G C -0.361 174.501 174.900 -0.062 0.000 1.860 34 G CA 0.551 45.587 45.100 -0.106 0.000 0.714 34 G HN 0.043 8.236 8.290 -0.161 0.000 0.782 35 Q N -0.755 119.014 119.800 -0.052 0.000 2.527 35 Q HA 0.351 4.678 4.340 -0.022 0.000 0.252 35 Q C 2.063 178.054 176.000 -0.016 0.000 0.827 35 Q CA 1.164 56.951 55.803 -0.027 0.000 0.979 35 Q CB 1.460 30.186 28.738 -0.020 0.000 1.248 35 Q HN -0.059 8.173 8.270 -0.064 0.000 0.578 36 S N 1.137 116.824 115.700 -0.021 0.000 2.357 36 S HA -0.153 4.321 4.470 0.006 0.000 0.221 36 S C 1.922 176.537 174.600 0.025 0.000 1.031 36 S CA 2.919 61.117 58.200 -0.005 0.000 0.982 36 S CB -0.380 62.806 63.200 -0.024 0.000 0.853 36 S HN 0.083 8.370 8.310 -0.037 0.000 0.458 37 E N 0.587 120.791 120.200 0.007 0.000 2.048 37 E HA -0.301 4.103 4.350 0.089 0.000 0.202 37 E C 2.184 178.843 176.600 0.097 0.000 1.021 37 E CA 3.220 59.653 56.400 0.056 0.000 0.825 37 E CB -1.093 28.611 29.700 0.007 0.000 0.756 37 E HN 0.296 8.639 8.360 -0.029 0.000 0.454 38 V N -0.352 119.583 119.914 0.035 0.000 2.219 38 V HA -0.424 3.738 4.120 0.071 0.000 0.248 38 V C 2.421 178.549 176.094 0.056 0.000 1.053 38 V CA 3.813 66.138 62.300 0.043 0.000 1.009 38 V CB -0.937 30.889 31.823 0.004 0.000 0.636 38 V HN -0.080 8.103 8.190 -0.012 0.000 0.445 39 E N -1.591 118.638 120.200 0.049 0.000 2.169 39 E HA -0.430 3.940 4.350 0.033 0.000 0.202 39 E C 2.626 179.273 176.600 0.079 0.000 1.016 39 E CA 2.891 59.321 56.400 0.051 0.000 0.817 39 E CB -0.443 29.283 29.700 0.044 0.000 0.736 39 E HN -0.703 7.678 8.360 0.034 0.000 0.462 40 H N -0.087 118.987 119.070 0.006 0.000 2.268 40 H HA -0.183 4.373 4.556 0.000 0.000 0.304 40 H C 2.399 177.731 175.328 0.008 0.000 1.064 40 H CA 2.840 58.891 56.048 0.005 0.000 1.316 40 H CB 0.124 29.889 29.762 0.005 0.000 1.386 40 H HN -0.536 7.745 8.280 0.184 0.110 0.496 41 L N -1.563 119.584 121.223 -0.127 0.000 1.997 41 L HA -0.517 3.620 4.340 -0.339 0.000 0.216 41 L C 2.135 178.919 176.870 -0.144 0.000 1.074 41 L CA 3.933 58.667 54.840 -0.177 0.000 0.763 41 L CB -0.427 41.643 42.059 0.018 0.000 0.890 41 L HN 0.151 8.437 8.230 0.094 0.000 0.434 42 T N -4.701 109.820 114.554 -0.055 0.000 2.792 42 T HA -0.507 3.947 4.350 -0.025 -0.119 0.268 42 T C 1.477 176.137 174.700 -0.066 0.000 1.059 42 T CA 3.432 65.510 62.100 -0.037 0.000 1.136 42 T CB -0.229 68.636 68.868 -0.004 0.000 0.846 42 T HN 0.413 8.646 8.240 -0.012 0.000 0.489 43 K N -0.497 119.840 120.400 -0.104 0.000 2.202 43 K HA -0.068 4.213 4.320 -0.064 0.000 0.201 43 K C 1.742 178.254 176.600 -0.148 0.000 1.051 43 K CA 1.665 57.892 56.287 -0.099 0.000 0.977 43 K CB 0.426 32.887 32.500 -0.064 0.000 0.792 43 K HN -0.241 7.759 8.250 -0.129 0.172 0.469 44 V N -1.794 117.958 119.914 -0.270 0.000 2.809 44 V HA -0.295 3.706 4.120 -0.199 0.000 0.256 44 V C 1.127 177.117 176.094 -0.173 0.000 1.080 44 V CA 2.983 65.123 62.300 -0.265 0.000 1.102 44 V CB 0.243 31.805 31.823 -0.435 0.000 0.705 44 V HN -0.070 7.808 8.190 -0.361 0.095 0.475 45 T N -6.997 107.465 114.554 -0.154 0.000 2.964 45 T HA 0.083 4.361 4.350 -0.119 0.000 0.249 45 T C 0.926 175.576 174.700 -0.082 0.000 1.000 45 T CA 0.150 62.177 62.100 -0.122 0.000 0.992 45 T CB 2.254 71.036 68.868 -0.143 0.000 1.087 45 T HN 0.252 8.356 8.240 -0.159 0.040 0.489 46 G N 1.673 110.430 108.800 -0.072 0.000 2.320 46 G HA2 -0.387 3.623 3.960 -0.042 0.000 0.242 46 G HA3 -0.387 3.548 3.960 -0.042 0.000 0.242 46 G C -0.498 174.383 174.900 -0.031 0.000 1.033 46 G CA 0.550 45.622 45.100 -0.046 0.000 0.620 46 G HN -0.578 7.553 8.290 -0.086 0.108 0.517 47 L N 0.387 121.590 121.223 -0.032 0.000 2.536 47 L HA -0.251 4.082 4.340 -0.012 0.000 0.294 47 L C -0.273 176.599 176.870 0.002 0.000 1.257 47 L CA 0.445 55.278 54.840 -0.012 0.000 0.850 47 L CB 0.307 42.363 42.059 -0.006 0.000 1.105 47 L HN -0.749 7.337 8.230 -0.048 0.115 0.517 48 S N 0.032 115.738 115.700 0.010 0.000 2.568 48 S HA -0.060 4.416 4.470 0.011 0.000 0.282 48 S C 1.574 176.196 174.600 0.037 0.000 1.338 48 S CA 1.229 59.440 58.200 0.017 0.000 1.045 48 S CB 0.572 63.780 63.200 0.014 0.000 0.873 48 S HN 0.048 8.361 8.310 0.007 0.000 0.516 49 T N 5.744 120.318 114.554 0.034 0.000 2.680 49 T HA -0.487 3.893 4.350 0.049 0.000 0.268 49 T C 2.028 176.770 174.700 0.069 0.000 1.033 49 T CA 4.970 67.098 62.100 0.046 0.000 1.152 49 T CB -0.013 68.875 68.868 0.033 0.000 0.859 49 T HN 0.551 8.805 8.240 0.024 0.000 0.452 50 R N -0.237 120.302 120.500 0.064 0.000 2.075 50 R HA -0.272 4.120 4.340 0.087 0.000 0.232 50 R C 2.095 178.466 176.300 0.118 0.000 1.126 50 R CA 3.358 59.508 56.100 0.083 0.000 0.963 50 R CB -0.272 30.067 30.300 0.066 0.000 0.858 50 R HN 0.315 8.601 8.270 0.048 0.013 0.435 51 E N -0.764 119.496 120.200 0.100 0.000 2.077 51 E HA -0.265 4.166 4.350 0.134 0.000 0.193 51 E C 2.505 179.220 176.600 0.191 0.000 0.989 51 E CA 2.877 59.350 56.400 0.122 0.000 0.800 51 E CB -0.312 29.428 29.700 0.068 0.000 0.746 51 E HN -0.422 7.889 8.360 0.070 0.092 0.452 52 V N 0.211 120.228 119.914 0.172 0.000 2.255 52 V HA -0.544 3.697 4.120 0.202 0.000 0.247 52 V C 2.012 178.385 176.094 0.465 0.000 1.051 52 V CA 4.903 67.350 62.300 0.246 0.000 1.018 52 V CB -0.255 31.673 31.823 0.174 0.000 0.641 52 V HN 0.298 8.560 8.190 0.121 0.000 0.445 53 R N -2.045 118.651 120.500 0.327 0.000 2.081 53 R HA -0.409 4.103 4.340 0.286 0.000 0.235 53 R C 2.253 178.805 176.300 0.419 0.000 1.131 53 R CA 3.292 59.577 56.100 0.308 0.000 0.960 53 R CB -0.299 30.071 30.300 0.116 0.000 0.856 53 R HN -0.533 7.864 8.270 0.212 0.000 0.436 54 K N 0.399 120.997 120.400 0.329 0.000 2.015 54 K HA -0.313 4.155 4.320 0.246 0.000 0.216 54 K C 2.082 178.898 176.600 0.360 0.000 1.052 54 K CA 2.924 59.391 56.287 0.300 0.000 0.937 54 K CB -0.564 32.094 32.500 0.263 0.000 0.719 54 K HN -0.246 8.166 8.250 0.271 0.000 0.446 55 W N -0.020 121.409 121.300 0.214 0.000 2.280 55 W HA -0.411 4.468 4.660 0.102 -0.158 0.332 55 W C 2.111 178.724 176.519 0.157 0.000 1.300 55 W CA 3.542 60.967 57.345 0.133 0.000 1.274 55 W CB -0.391 29.091 29.460 0.038 0.000 1.141 55 W HN -0.531 7.963 8.180 0.523 0.000 0.474 56 F N -3.938 116.227 119.950 0.359 0.000 2.106 56 F HA -0.669 3.803 4.527 -0.092 0.000 0.299 56 F C 2.182 177.927 175.800 -0.091 0.000 1.082 56 F CA 4.190 62.279 58.000 0.149 0.000 1.244 56 F CB -0.804 38.439 39.000 0.404 0.000 0.997 56 F HN -0.659 8.334 8.300 1.154 0.000 0.486 57 S N -1.578 114.216 115.700 0.157 0.000 2.370 57 S HA -0.383 4.048 4.470 -0.065 0.000 0.226 57 S C 2.251 176.794 174.600 -0.095 0.000 1.033 57 S CA 3.667 61.863 58.200 -0.007 0.000 1.011 57 S CB -0.856 62.386 63.200 0.069 0.000 0.852 57 S HN -0.042 8.330 8.310 0.284 0.108 0.457 58 D N 1.910 122.249 120.400 -0.102 0.000 2.120 58 D HA -0.289 4.425 4.640 0.123 0.000 0.191 58 D C 2.432 178.590 176.300 -0.237 0.000 0.994 58 D CA 3.181 57.113 54.000 -0.113 0.000 0.838 58 D CB -0.488 40.175 40.800 -0.229 0.000 0.976 58 D HN 0.055 8.271 8.370 -0.094 0.098 0.447 59 R N -1.450 118.681 120.500 -0.616 0.000 2.159 59 R HA -0.440 3.651 4.340 -0.415 0.000 0.249 59 R C 2.708 178.793 176.300 -0.357 0.000 1.136 59 R CA 3.023 58.756 56.100 -0.612 0.000 0.951 59 R CB -0.565 29.041 30.300 -1.157 0.000 0.876 59 R HN -0.685 6.985 8.270 -0.999 0.000 0.440 60 R N -2.330 117.984 120.500 -0.310 0.000 2.097 60 R HA -0.309 3.949 4.340 -0.136 0.000 0.236 60 R C 2.677 178.927 176.300 -0.083 0.000 1.135 60 R CA 3.307 59.314 56.100 -0.155 0.000 0.934 60 R CB -0.284 29.956 30.300 -0.099 0.000 0.846 60 R HN -0.731 7.340 8.270 -0.338 -0.003 0.431 61 Y N -2.911 117.358 120.300 -0.051 0.000 2.040 61 Y HA -0.372 4.168 4.550 -0.016 0.000 0.275 61 Y C 1.477 177.382 175.900 0.008 0.000 1.171 61 Y CA 2.475 60.561 58.100 -0.023 0.000 1.123 61 Y CB -0.588 37.854 38.460 -0.030 0.000 0.963 61 Y HN -0.278 7.919 8.280 -0.139 0.000 0.493 62 H N -1.991 117.111 119.070 0.054 0.000 2.357 62 H HA -0.302 4.253 4.556 -0.002 0.000 0.296 62 H C 1.266 176.578 175.328 -0.026 0.000 1.108 62 H CA 2.214 58.252 56.048 -0.017 0.000 1.273 62 H CB 0.675 30.391 29.762 -0.076 0.000 1.367 62 H HN -0.284 8.126 8.280 0.217 0.000 0.498 63 C N 0.285 119.521 119.300 -0.106 0.000 2.136 63 C HA 0.030 4.348 4.460 -0.236 0.000 0.381 63 C C -1.805 173.148 174.990 -0.063 0.000 1.039 63 C CA 0.033 58.951 59.018 -0.166 0.000 1.491 63 C CB -0.693 26.935 27.740 -0.187 0.000 1.663 63 C HN -0.453 7.656 8.230 -0.050 0.091 0.470 64 R N 2.945 123.427 120.500 -0.029 0.000 2.628 64 R HA 0.149 4.489 4.340 0.000 0.000 0.288 64 R C -1.379 174.920 176.300 -0.002 0.000 0.980 64 R CA -1.014 55.090 56.100 0.006 0.000 0.891 64 R CB 2.521 32.856 30.300 0.060 0.000 1.188 64 R HN -0.406 7.839 8.270 -0.043 0.000 0.450 65 N N -0.635 118.065 118.700 0.000 0.000 2.707 65 N HA -0.295 4.444 4.740 -0.001 0.000 0.253 65 N C -0.573 174.930 175.510 -0.011 0.000 0.998 65 N CA 0.856 53.905 53.050 -0.002 0.000 0.751 65 N CB -1.199 37.291 38.487 0.005 0.000 0.920 65 N HN 0.347 8.728 8.380 0.003 0.000 0.539 66 L N -7.183 114.026 121.223 -0.022 0.000 2.657 66 L HA 0.336 4.659 4.340 -0.028 0.000 0.239 66 L C -1.026 175.830 176.870 -0.023 0.000 1.215 66 L CA -0.551 54.270 54.840 -0.032 0.000 1.161 66 L CB -1.498 40.524 42.059 -0.061 0.000 1.436 66 L HN -0.330 7.887 8.230 -0.022 0.001 0.414 67 K N 1.202 121.593 120.400 -0.014 0.000 2.208 67 K HA 0.221 4.535 4.320 -0.010 0.000 0.247 67 K C -0.487 176.109 176.600 -0.008 0.000 0.953 67 K CA -0.848 55.434 56.287 -0.009 0.000 0.837 67 K CB 1.368 33.865 32.500 -0.004 0.000 1.131 67 K HN -0.518 7.674 8.250 -0.012 0.050 0.431 68 G N 3.488 112.285 108.800 -0.006 0.000 4.018 68 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.195 68 G HA3 -0.095 3.861 3.960 -0.006 0.000 0.195 68 G C 0.306 175.204 174.900 -0.003 0.000 1.019 68 G CA 0.640 45.737 45.100 -0.005 0.000 0.871 68 G HN 0.400 8.687 8.290 -0.005 0.000 0.339 69 S N 0.118 115.815 115.700 -0.004 0.000 2.406 69 S HA -0.127 4.342 4.470 -0.002 0.000 0.228 69 S C 0.266 174.866 174.600 -0.001 0.000 1.020 69 S CA 1.568 59.766 58.200 -0.003 0.000 0.965 69 S CB 0.363 63.561 63.200 -0.004 0.000 0.798 69 S HN 0.213 8.519 8.310 -0.007 0.000 0.488 70 R N -0.196 120.303 120.500 -0.001 0.000 2.608 70 R HA 0.202 4.544 4.340 0.002 0.000 0.255 70 R C -0.546 175.755 176.300 0.002 0.000 1.086 70 R CA -0.421 55.680 56.100 0.001 0.000 1.125 70 R CB 1.159 31.461 30.300 0.003 0.000 1.193 70 R HN -0.453 7.799 8.270 -0.002 0.017 0.553 71 S N -0.914 114.787 115.700 0.003 0.000 2.371 71 S HA -0.106 4.365 4.470 0.002 0.000 0.221 71 S C 0.365 174.967 174.600 0.003 0.000 1.036 71 S CA 0.498 58.700 58.200 0.003 0.000 0.965 71 S CB 1.010 64.212 63.200 0.003 0.000 0.845 71 S HN 0.091 8.403 8.310 0.004 0.000 0.475 72 G N 1.944 110.747 108.800 0.004 0.000 2.244 72 G HA2 -0.010 3.954 3.960 0.005 0.000 0.236 72 G HA3 -0.010 3.953 3.960 0.004 0.000 0.236 72 G C -2.815 172.089 174.900 0.006 0.000 1.632 72 G CA -0.730 44.372 45.100 0.005 0.000 1.231 72 G HN -0.438 7.855 8.290 0.005 0.000 0.635 73 P HA 0.166 4.591 4.420 0.008 0.000 0.266 73 P C -0.505 176.801 177.300 0.010 0.000 1.419 73 P CA -0.528 62.578 63.100 0.009 0.000 1.112 73 P CB -0.351 31.356 31.700 0.012 0.000 1.438 74 S N 5.674 121.379 115.700 0.008 0.000 2.596 74 S HA -0.006 4.469 4.470 0.008 0.000 0.260 74 S C 0.613 175.218 174.600 0.009 0.000 1.336 74 S CA -0.374 57.831 58.200 0.008 0.000 0.993 74 S CB 0.860 64.064 63.200 0.006 0.000 0.923 74 S HN -0.223 8.091 8.310 0.007 0.000 0.567 75 S N 1.345 117.050 115.700 0.009 0.000 2.642 75 S HA 0.151 4.628 4.470 0.011 0.000 0.309 75 S C -0.454 174.151 174.600 0.008 0.000 1.125 75 S CA -0.273 57.933 58.200 0.010 0.000 1.055 75 S CB -1.135 62.071 63.200 0.010 0.000 1.157 75 S HN 0.245 8.560 8.310 0.008 0.000 0.513 76 G N 0.000 108.805 108.800 0.008 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 76 G CA 0.000 45.104 45.100 0.007 0.000 0.502 76 G HN 0.000 8.295 8.290 0.009 0.000 0.925