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 2jsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVNVEKQKPA VSVRKSVQDD HIVCLECGGS FKSLKRHLTT HHSMTPEEYR DATA SEQUENCE EKWDLPVDYP MVAPAYAEAR SRLAKEMGLG QRRKANR 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 4.329 4.320 0.015 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 V N -1.563 118.364 119.914 0.022 0.000 6.762 2 V HA -0.115 4.017 4.120 0.021 0.000 0.063 2 V C -1.305 174.805 176.094 0.027 0.000 0.851 2 V CA 0.148 62.464 62.300 0.026 0.000 0.732 2 V CB 0.506 32.349 31.823 0.033 0.000 1.259 2 V HN 0.173 8.375 8.190 0.019 0.000 0.707 3 N N 1.377 120.100 118.700 0.040 0.000 2.708 3 N HA -0.360 4.416 4.740 0.059 0.000 0.251 3 N C -1.321 174.208 175.510 0.032 0.000 1.017 3 N CA 1.210 54.286 53.050 0.042 0.000 0.742 3 N CB -0.434 38.074 38.487 0.034 0.000 0.943 3 N HN 0.328 8.738 8.380 0.050 0.000 0.539 4 V N -4.857 115.075 119.914 0.030 0.000 2.260 4 V HA 0.198 4.330 4.120 0.019 0.000 0.263 4 V C -0.767 175.341 176.094 0.023 0.000 1.036 4 V CA -1.685 60.628 62.300 0.022 0.000 0.874 4 V CB -0.274 31.559 31.823 0.016 0.000 1.116 4 V HN -0.683 7.502 8.190 0.034 0.025 0.454 5 E N 3.374 123.588 120.200 0.024 0.000 2.596 5 E HA -0.322 4.040 4.350 0.021 0.000 0.154 5 E C -0.814 175.801 176.600 0.024 0.000 1.849 5 E CA 1.120 57.532 56.400 0.020 0.000 0.629 5 E CB -0.556 29.150 29.700 0.010 0.000 1.066 5 E HN 0.296 8.671 8.360 0.025 0.000 0.334 6 K N 0.670 121.094 120.400 0.039 0.000 2.387 6 K HA -0.106 4.239 4.320 0.042 0.000 0.166 6 K C -1.219 175.436 176.600 0.091 0.000 2.438 6 K CA 0.220 56.539 56.287 0.053 0.000 1.319 6 K CB 0.528 33.057 32.500 0.048 0.000 2.710 6 K HN -0.205 8.072 8.250 0.045 0.000 0.450 7 Q N -3.757 116.103 119.800 0.101 0.000 0.968 7 Q HA -0.339 4.077 4.340 0.127 0.000 0.349 7 Q C -0.789 175.302 176.000 0.151 0.000 1.042 7 Q CA 1.630 57.520 55.803 0.146 0.000 0.517 7 Q CB -0.478 28.384 28.738 0.207 0.000 5.043 7 Q HN -0.158 8.159 8.270 0.078 0.000 0.448 8 K N 1.112 121.627 120.400 0.192 0.000 2.530 8 K HA 0.413 4.805 4.320 0.120 0.000 0.230 8 K C -2.719 173.982 176.600 0.167 0.000 1.002 8 K CA -2.783 53.593 56.287 0.148 0.000 1.014 8 K CB 1.025 33.586 32.500 0.103 0.000 1.286 8 K HN 0.152 8.434 8.250 0.232 0.108 0.480 9 P HA -0.011 4.585 4.420 0.294 0.000 0.268 9 P C -0.758 176.555 177.300 0.022 0.000 1.282 9 P CA -0.082 63.152 63.100 0.224 0.000 0.880 9 P CB -0.127 31.754 31.700 0.301 0.000 0.971 10 A N 7.334 130.074 122.820 -0.133 0.000 3.048 10 A HA 0.049 4.317 4.320 -0.086 0.000 0.264 10 A C -0.678 176.819 177.584 -0.145 0.000 1.796 10 A CA -0.829 51.121 52.037 -0.146 0.000 1.445 10 A CB -1.929 16.950 19.000 -0.202 0.000 1.074 10 A HN 0.097 8.077 8.150 -0.283 0.000 0.621 11 V N -4.263 115.612 119.914 -0.066 0.000 3.715 11 V HA -0.489 3.632 4.120 0.001 0.000 0.483 11 V C -1.498 174.573 176.094 -0.037 0.000 1.513 11 V CA 0.460 62.738 62.300 -0.037 0.000 2.204 11 V CB -0.308 31.488 31.823 -0.045 0.000 2.201 11 V HN -0.367 7.742 8.190 -0.030 0.063 0.510 12 S N -0.282 115.403 115.700 -0.024 0.000 2.624 12 S HA 0.089 4.574 4.470 0.024 0.000 0.263 12 S C 0.767 175.300 174.600 -0.112 0.000 1.287 12 S CA -0.533 57.651 58.200 -0.026 0.000 0.990 12 S CB 0.813 64.007 63.200 -0.009 0.000 0.950 12 S HN -0.288 8.010 8.310 -0.021 0.000 0.561 13 V N 1.527 121.361 119.914 -0.133 0.000 3.960 13 V HA -0.076 3.798 4.120 -0.411 0.000 0.274 13 V C 1.437 177.416 176.094 -0.192 0.000 0.973 13 V CA 0.489 62.637 62.300 -0.254 0.000 0.981 13 V CB 0.502 32.196 31.823 -0.216 0.000 1.222 13 V HN 0.216 8.363 8.190 -0.071 0.000 0.437 14 R N -2.552 117.836 120.500 -0.187 0.000 1.680 14 R HA -0.413 3.911 4.340 -0.027 0.000 0.092 14 R C 0.520 176.777 176.300 -0.072 0.000 0.930 14 R CA 2.447 58.500 56.100 -0.079 0.000 1.943 14 R CB -0.891 29.383 30.300 -0.044 0.000 0.490 14 R HN 0.517 8.635 8.270 -0.252 0.000 0.707 15 K N -1.419 118.920 120.400 -0.100 0.000 2.437 15 K HA 0.179 4.466 4.320 -0.055 0.000 0.205 15 K C 0.334 176.864 176.600 -0.117 0.000 1.026 15 K CA 0.165 56.401 56.287 -0.084 0.000 1.153 15 K CB 0.027 32.488 32.500 -0.065 0.000 0.863 15 K HN -0.041 8.070 8.250 -0.111 0.072 0.502 16 S N -1.435 114.144 115.700 -0.202 0.000 2.419 16 S HA -0.224 4.131 4.470 -0.191 0.000 0.233 16 S C -0.561 174.024 174.600 -0.026 0.000 1.016 16 S CA 2.928 60.994 58.200 -0.222 0.000 0.974 16 S CB 0.332 63.158 63.200 -0.623 0.000 0.786 16 S HN -0.141 7.954 8.310 -0.285 0.043 0.492 17 V N 2.545 122.489 119.914 0.049 0.000 2.439 17 V HA -0.241 3.938 4.120 0.099 0.000 0.271 17 V C -1.413 174.638 176.094 -0.071 0.000 1.040 17 V CA 1.651 63.988 62.300 0.062 0.000 1.002 17 V CB -0.436 31.452 31.823 0.108 0.000 1.000 17 V HN -0.585 7.575 8.190 0.013 0.038 0.477 18 Q N 7.452 127.141 119.800 -0.184 0.000 2.962 18 Q HA 0.180 4.371 4.340 -0.248 0.000 0.282 18 Q C -1.370 174.384 176.000 -0.411 0.000 1.058 18 Q CA -1.919 53.653 55.803 -0.385 0.000 0.854 18 Q CB 2.857 31.188 28.738 -0.678 0.000 1.441 18 Q HN 0.126 8.296 8.270 -0.167 0.000 0.497 19 D N 0.884 120.998 120.400 -0.477 0.000 2.482 19 D HA -0.211 4.381 4.640 -0.079 0.000 0.244 19 D C -0.365 175.939 176.300 0.006 0.000 1.242 19 D CA 1.534 55.444 54.000 -0.149 0.000 1.097 19 D CB -0.800 39.991 40.800 -0.015 0.000 1.109 19 D HN 0.064 8.087 8.370 -0.577 0.000 0.510 20 D N 1.793 122.194 120.400 0.001 0.000 2.882 20 D HA -0.414 4.261 4.640 0.060 0.000 0.229 20 D C -2.292 174.108 176.300 0.166 0.000 1.167 20 D CA 1.685 55.733 54.000 0.080 0.000 0.759 20 D CB -1.530 39.325 40.800 0.091 0.000 1.088 20 D HN 0.106 8.453 8.370 -0.038 0.000 0.425 21 H N -8.420 110.665 119.070 0.026 0.000 2.856 21 H HA 0.505 5.238 4.556 0.041 -0.152 0.355 21 H C -2.776 172.559 175.328 0.013 0.000 1.079 21 H CA -2.050 54.004 56.048 0.011 0.000 1.240 21 H CB 2.023 31.761 29.762 -0.039 0.000 1.701 21 H HN -0.801 7.269 8.280 -0.119 0.138 0.527 22 I N 3.578 124.243 120.570 0.157 0.000 2.354 22 I HA 0.465 4.856 4.170 0.101 -0.161 0.292 22 I C -2.171 173.965 176.117 0.033 0.000 0.989 22 I CA -2.525 58.863 61.300 0.147 0.000 1.188 22 I CB 2.790 40.931 38.000 0.235 0.000 1.342 22 I HN 0.931 9.160 8.210 0.215 0.110 0.457 23 V N 9.155 129.057 119.914 -0.020 0.000 2.530 23 V HA -0.014 3.937 4.120 -0.282 0.000 0.282 23 V C -1.288 174.733 176.094 -0.123 0.000 1.048 23 V CA -0.169 62.040 62.300 -0.151 0.000 0.997 23 V CB 1.591 33.344 31.823 -0.117 0.000 0.987 23 V HN -0.034 8.165 8.190 0.014 0.000 0.477 24 C N 9.867 129.029 119.300 -0.230 0.000 2.459 24 C HA 0.050 4.612 4.460 0.169 0.000 0.358 24 C C -0.649 174.278 174.990 -0.105 0.000 1.162 24 C CA -0.899 58.098 59.018 -0.034 0.000 1.559 24 C CB -2.429 25.296 27.740 -0.024 0.000 2.132 24 C HN 0.741 8.708 8.230 -0.439 0.000 0.536 25 L N 6.870 127.966 121.223 -0.211 0.000 2.514 25 L HA -0.203 3.760 4.340 -0.627 0.000 0.280 25 L C 1.303 178.024 176.870 -0.249 0.000 1.223 25 L CA 2.093 56.583 54.840 -0.582 0.000 0.864 25 L CB -0.736 40.568 42.059 -1.259 0.000 1.118 25 L HN 0.047 8.191 8.230 -0.142 0.000 0.494 26 E N -0.833 119.339 120.200 -0.047 0.000 4.086 26 E HA -0.525 4.194 4.350 0.612 -0.002 0.363 26 E C -0.120 176.687 176.600 0.344 0.000 0.616 26 E CA 2.992 59.650 56.400 0.430 0.000 1.293 26 E CB -0.724 29.348 29.700 0.620 0.000 1.747 26 E HN 0.498 8.692 8.360 -0.276 0.000 0.405 27 C N -2.489 116.960 119.300 0.248 0.000 2.485 27 C HA 0.413 5.052 4.460 0.297 0.000 0.445 27 C C 0.938 175.998 174.990 0.116 0.000 1.404 27 C CA 0.651 59.835 59.018 0.277 0.000 2.577 27 C CB 1.692 29.713 27.740 0.468 0.000 2.780 27 C HN -0.416 7.842 8.230 0.108 0.037 0.574 28 G N 0.722 109.535 108.800 0.021 0.000 2.475 28 G HA2 -0.146 3.779 3.960 -0.059 0.000 0.209 28 G HA3 -0.146 3.807 3.960 -0.012 0.000 0.209 28 G C -0.116 174.713 174.900 -0.117 0.000 1.127 28 G CA 0.048 45.124 45.100 -0.040 0.000 0.681 28 G HN 0.372 8.532 8.290 -0.010 0.124 0.517 29 G N 0.684 109.409 108.800 -0.126 0.000 2.647 29 G HA2 -0.182 3.661 3.960 -0.196 0.000 0.234 29 G HA3 -0.182 3.655 3.960 -0.205 0.000 0.234 29 G C -1.990 172.577 174.900 -0.556 0.000 1.252 29 G CA 0.167 45.121 45.100 -0.244 0.000 0.846 29 G HN -0.191 8.020 8.290 -0.040 0.056 0.589 30 S N 0.769 116.106 115.700 -0.605 0.000 2.568 30 S HA 0.829 4.797 4.470 -1.100 -0.159 0.293 30 S C -1.253 172.868 174.600 -0.798 0.000 1.089 30 S CA -1.910 55.819 58.200 -0.785 0.000 0.945 30 S CB 1.622 64.625 63.200 -0.329 0.000 1.077 30 S HN -0.027 8.031 8.310 -0.420 0.000 0.485 31 F N 1.834 121.761 119.950 -0.039 0.000 2.773 31 F HA 0.416 4.922 4.527 -0.035 0.000 0.314 31 F C -1.155 174.646 175.800 0.002 0.000 1.160 31 F CA -1.759 56.219 58.000 -0.037 0.000 0.920 31 F CB 0.582 39.535 39.000 -0.078 0.000 1.323 31 F HN 0.103 7.994 8.300 -0.682 0.000 0.457 32 K N 0.775 121.353 120.400 0.296 0.000 2.103 32 K HA -0.121 4.304 4.320 0.174 0.000 0.204 32 K C -0.592 176.058 176.600 0.083 0.000 1.052 32 K CA 2.205 58.596 56.287 0.172 0.000 0.945 32 K CB 0.090 32.652 32.500 0.103 0.000 0.722 32 K HN 0.280 8.670 8.250 0.234 0.000 0.443 33 S N -2.035 113.652 115.700 -0.022 0.000 2.664 33 S HA 0.459 4.798 4.470 -0.219 0.000 0.262 33 S C -0.373 173.857 174.600 -0.616 0.000 1.229 33 S CA -1.944 56.099 58.200 -0.260 0.000 1.151 33 S CB 2.108 65.130 63.200 -0.296 0.000 1.054 33 S HN -0.549 7.768 8.310 0.011 0.000 0.483 34 L N 7.000 127.834 121.223 -0.648 0.000 2.131 34 L HA -0.144 3.251 4.340 -1.575 0.000 0.210 34 L C 0.443 177.058 176.870 -0.426 0.000 1.092 34 L CA 1.876 56.236 54.840 -0.800 0.000 0.759 34 L CB 0.128 42.041 42.059 -0.243 0.000 0.903 34 L HN 0.483 8.551 8.230 -0.271 0.000 0.435 35 K N -2.023 118.197 120.400 -0.300 0.000 2.077 35 K HA -0.498 3.722 4.320 -0.167 0.000 0.213 35 K C 1.889 178.365 176.600 -0.206 0.000 1.051 35 K CA 3.488 59.646 56.287 -0.215 0.000 0.929 35 K CB -1.205 31.176 32.500 -0.199 0.000 0.715 35 K HN -0.445 7.637 8.250 -0.280 0.000 0.451 36 R N -1.207 119.148 120.500 -0.241 0.000 2.056 36 R HA -0.305 3.936 4.340 -0.166 0.000 0.227 36 R C 1.949 178.114 176.300 -0.224 0.000 1.149 36 R CA 3.341 59.318 56.100 -0.206 0.000 0.937 36 R CB -0.119 30.066 30.300 -0.191 0.000 0.835 36 R HN -0.630 7.469 8.270 -0.285 0.000 0.430 37 H N 1.174 120.001 119.070 -0.404 0.000 2.325 37 H HA -0.352 3.957 4.556 -0.411 0.000 0.293 37 H C 2.243 177.450 175.328 -0.201 0.000 1.106 37 H CA 3.435 59.252 56.048 -0.384 0.000 1.247 37 H CB -0.002 29.442 29.762 -0.530 0.000 1.359 37 H HN -0.500 7.603 8.280 -0.295 0.000 0.488 38 L N -1.238 119.933 121.223 -0.087 0.000 1.933 38 L HA -0.399 3.974 4.340 0.055 0.000 0.220 38 L C 2.173 178.989 176.870 -0.090 0.000 1.078 38 L CA 3.874 58.654 54.840 -0.100 0.000 0.773 38 L CB -0.726 41.162 42.059 -0.286 0.000 0.890 38 L HN 0.774 8.783 8.230 -0.170 0.120 0.434 39 T N -0.584 113.901 114.554 -0.115 0.000 2.849 39 T HA -0.245 4.054 4.350 -0.047 0.023 0.270 39 T C 2.847 177.491 174.700 -0.093 0.000 1.066 39 T CA 4.081 66.132 62.100 -0.081 0.000 1.130 39 T CB -0.225 68.598 68.868 -0.075 0.000 0.864 39 T HN -0.235 7.923 8.240 -0.137 0.000 0.481 40 T N 4.647 119.102 114.554 -0.164 0.000 2.639 40 T HA -0.276 3.994 4.350 -0.133 0.000 0.261 40 T C 1.039 175.671 174.700 -0.114 0.000 1.053 40 T CA 4.116 66.094 62.100 -0.204 0.000 1.158 40 T CB 0.107 68.735 68.868 -0.401 0.000 0.863 40 T HN 0.367 8.364 8.240 -0.200 0.122 0.413 41 H N -1.528 117.359 119.070 -0.304 0.000 2.276 41 H HA 0.099 4.482 4.556 -0.287 0.000 0.324 41 H C 2.100 177.242 175.328 -0.310 0.000 1.093 41 H CA 1.367 57.181 56.048 -0.390 0.000 1.539 41 H CB 0.428 29.778 29.762 -0.686 0.000 1.479 41 H HN 0.128 8.087 8.280 -0.348 0.113 0.582 42 H N -1.375 117.694 119.070 -0.001 0.000 2.489 42 H HA -0.205 4.385 4.556 0.057 0.000 0.295 42 H C 0.712 176.038 175.328 -0.004 0.000 1.082 42 H CA 1.429 57.484 56.048 0.012 0.000 1.295 42 H CB 0.275 30.029 29.762 -0.014 0.000 1.380 42 H HN 0.000 7.992 8.280 -0.480 0.000 0.548 43 S N -2.062 113.673 115.700 0.058 0.000 3.238 43 S HA -0.556 4.040 4.470 -0.013 -0.134 0.635 43 S C -0.681 173.942 174.600 0.039 0.000 2.771 43 S CA 1.143 59.356 58.200 0.022 0.000 2.973 43 S CB -0.287 62.923 63.200 0.017 0.000 0.332 43 S HN -0.067 8.270 8.310 0.016 -0.017 1.788 44 M N -3.185 116.436 119.600 0.035 0.000 7.319 44 M HA -0.281 4.225 4.480 0.043 0.000 0.157 44 M C -1.091 175.231 176.300 0.036 0.000 0.480 44 M CA 0.737 56.067 55.300 0.051 0.000 1.311 44 M CB 0.027 32.686 32.600 0.097 0.000 0.421 44 M HN 0.339 8.643 8.290 0.023 0.000 0.190 45 T N -5.701 108.885 114.554 0.053 0.000 2.899 45 T HA 0.408 4.769 4.350 0.018 0.000 0.295 45 T C -0.137 174.616 174.700 0.088 0.000 1.033 45 T CA -1.817 60.312 62.100 0.047 0.000 1.084 45 T CB 0.181 69.075 68.868 0.043 0.000 0.979 45 T HN -0.034 8.243 8.240 0.062 0.000 0.532 46 P HA -0.314 4.209 4.420 0.173 0.000 0.215 46 P C 1.658 179.063 177.300 0.175 0.000 1.153 46 P CA 2.929 66.104 63.100 0.125 0.000 0.853 46 P CB 0.132 31.862 31.700 0.049 0.000 0.788 47 E N -2.735 117.529 120.200 0.107 0.000 2.077 47 E HA -0.335 4.069 4.350 0.090 0.000 0.193 47 E C 2.325 178.988 176.600 0.104 0.000 0.989 47 E CA 3.734 60.189 56.400 0.092 0.000 0.800 47 E CB -0.904 28.831 29.700 0.058 0.000 0.746 47 E HN 0.451 8.855 8.360 0.074 0.000 0.452 48 E N -0.115 120.153 120.200 0.113 0.000 2.077 48 E HA -0.287 4.113 4.350 0.083 0.000 0.193 48 E C 2.310 179.009 176.600 0.165 0.000 0.989 48 E CA 2.803 59.272 56.400 0.115 0.000 0.800 48 E CB -0.110 29.653 29.700 0.105 0.000 0.746 48 E HN -0.783 7.639 8.360 0.104 0.000 0.452 49 Y N 0.160 120.509 120.300 0.081 0.000 2.224 49 Y HA -0.356 4.274 4.550 0.133 0.000 0.289 49 Y C 1.290 177.289 175.900 0.165 0.000 1.146 49 Y CA 3.234 61.407 58.100 0.121 0.000 1.182 49 Y CB 0.097 38.617 38.460 0.100 0.000 0.983 49 Y HN 0.114 8.575 8.280 0.302 0.000 0.524 50 R N -2.177 118.343 120.500 0.033 0.000 2.127 50 R HA -0.407 3.868 4.340 -0.107 0.000 0.238 50 R C 1.889 178.180 176.300 -0.014 0.000 1.134 50 R CA 2.682 58.768 56.100 -0.024 0.000 0.975 50 R CB -1.603 28.744 30.300 0.077 0.000 0.865 50 R HN 0.073 8.452 8.270 0.182 0.000 0.447 51 E N -1.177 119.028 120.200 0.009 0.000 2.085 51 E HA -0.350 4.001 4.350 0.002 0.000 0.194 51 E C 2.312 178.888 176.600 -0.041 0.000 0.994 51 E CA 3.258 59.658 56.400 -0.000 0.000 0.801 51 E CB -0.808 28.903 29.700 0.018 0.000 0.743 51 E HN -0.365 8.007 8.360 0.040 0.012 0.453 52 K N 1.633 121.997 120.400 -0.060 0.000 1.991 52 K HA -0.175 4.066 4.320 -0.132 0.000 0.212 52 K C 1.543 177.962 176.600 -0.301 0.000 1.049 52 K CA 2.158 58.359 56.287 -0.144 0.000 0.932 52 K CB -0.563 31.894 32.500 -0.072 0.000 0.717 52 K HN -0.585 7.557 8.250 -0.028 0.090 0.441 53 W N -4.312 116.846 121.300 -0.236 0.000 3.292 53 W HA -0.014 4.564 4.660 -0.137 0.000 0.263 53 W C -0.992 175.451 176.519 -0.125 0.000 1.318 53 W CA 1.040 58.270 57.345 -0.190 0.000 1.663 53 W CB -0.029 29.265 29.460 -0.276 0.000 1.114 53 W HN -0.619 7.537 8.180 -0.040 0.000 0.706 54 D N -5.303 115.097 120.400 -0.001 0.000 2.811 54 D HA -0.477 4.206 4.640 -0.002 -0.044 0.231 54 D C -0.653 175.672 176.300 0.042 0.000 1.157 54 D CA 1.207 55.211 54.000 0.007 0.000 0.716 54 D CB -2.179 38.611 40.800 -0.015 0.000 1.077 54 D HN -0.300 7.817 8.370 -0.049 0.223 0.428 55 L N 0.979 122.242 121.223 0.066 0.000 2.565 55 L HA 0.043 4.424 4.340 0.068 0.000 0.275 55 L C -1.890 175.033 176.870 0.088 0.000 1.137 55 L CA -1.208 53.680 54.840 0.080 0.000 0.915 55 L CB 0.393 42.507 42.059 0.093 0.000 1.232 55 L HN -0.017 8.137 8.230 0.059 0.111 0.473 56 P HA 0.008 4.461 4.420 0.055 0.000 0.268 56 P C 0.595 177.954 177.300 0.099 0.000 1.208 56 P CA -0.080 63.061 63.100 0.068 0.000 0.777 56 P CB 0.735 32.465 31.700 0.049 0.000 0.875 57 V N 0.448 120.406 119.914 0.072 0.000 3.292 57 V HA -0.420 3.729 4.120 0.048 0.000 0.184 57 V C -1.015 175.120 176.094 0.068 0.000 0.459 57 V CA 0.722 63.061 62.300 0.065 0.000 1.088 57 V CB -0.136 31.726 31.823 0.064 0.000 1.239 57 V HN 0.534 8.757 8.190 0.055 0.000 1.148 58 D N -6.726 113.721 120.400 0.079 0.000 2.701 58 D HA -0.550 4.216 4.640 0.089 -0.072 0.235 58 D C -0.683 175.663 176.300 0.077 0.000 1.155 58 D CA 0.555 54.602 54.000 0.077 0.000 0.649 58 D CB -2.852 37.977 40.800 0.049 0.000 1.050 58 D HN -0.496 7.879 8.370 0.077 0.042 0.425 59 Y N 1.262 121.578 120.300 0.027 0.000 2.896 59 Y HA -0.325 4.239 4.550 0.022 0.000 0.387 59 Y C -1.537 174.385 175.900 0.038 0.000 1.183 59 Y CA -0.145 57.971 58.100 0.026 0.000 1.595 59 Y CB 0.074 38.543 38.460 0.016 0.000 1.063 59 Y HN -0.612 7.785 8.280 0.226 0.018 0.544 60 P HA -0.073 4.211 4.420 -0.226 0.000 0.268 60 P C -1.338 175.695 177.300 -0.445 0.000 1.204 60 P CA 0.131 62.961 63.100 -0.451 0.000 0.768 60 P CB 1.121 32.611 31.700 -0.350 0.000 0.842 61 M N -0.976 118.526 119.600 -0.164 0.000 2.494 61 M HA 0.182 4.684 4.480 0.037 0.000 0.232 61 M C -1.315 174.921 176.300 -0.108 0.000 1.137 61 M CA -1.519 53.745 55.300 -0.060 0.000 1.012 61 M CB -0.087 32.502 32.600 -0.019 0.000 1.567 61 M HN 0.239 8.455 8.290 -0.122 0.000 0.486 62 V N -2.819 117.007 119.914 -0.147 0.000 2.769 62 V HA 0.207 4.206 4.120 -0.201 0.000 0.312 62 V C -0.632 175.419 176.094 -0.073 0.000 1.061 62 V CA -2.763 59.424 62.300 -0.188 0.000 0.931 62 V CB 2.502 34.105 31.823 -0.366 0.000 1.010 62 V HN -0.714 7.306 8.190 -0.162 0.073 0.433 63 A N 3.875 126.685 122.820 -0.018 0.000 2.545 63 A HA -0.204 4.164 4.320 0.081 0.000 0.251 63 A C -0.306 177.323 177.584 0.075 0.000 1.021 63 A CA 0.631 52.712 52.037 0.073 0.000 0.970 63 A CB -0.913 18.168 19.000 0.135 0.000 0.842 63 A HN 0.543 8.653 8.150 -0.067 0.000 0.430 64 P HA -0.275 4.149 4.420 0.007 0.000 0.217 64 P C -0.405 176.916 177.300 0.035 0.000 1.151 64 P CA 2.283 65.403 63.100 0.033 0.000 0.849 64 P CB 0.068 31.789 31.700 0.034 0.000 0.787 65 A N -5.027 117.827 122.820 0.056 0.000 2.631 65 A HA 0.167 4.504 4.320 0.029 0.000 0.294 65 A C 0.492 178.109 177.584 0.056 0.000 1.156 65 A CA -1.286 50.776 52.037 0.042 0.000 0.963 65 A CB 0.126 19.138 19.000 0.020 0.000 1.202 65 A HN -0.573 7.604 8.150 0.069 0.014 0.523 66 Y N 2.583 122.873 120.300 -0.017 0.000 2.081 66 Y HA -0.422 4.123 4.550 -0.008 0.000 0.280 66 Y C -0.539 175.351 175.900 -0.016 0.000 1.163 66 Y CA 2.799 60.891 58.100 -0.015 0.000 1.135 66 Y CB 0.669 39.117 38.460 -0.020 0.000 0.970 66 Y HN -0.043 8.256 8.280 0.199 0.100 0.498 67 A N -4.246 118.523 122.820 -0.085 0.000 2.969 67 A HA 0.098 4.302 4.320 -0.193 0.000 0.303 67 A C -1.848 175.719 177.584 -0.029 0.000 1.198 67 A CA -0.127 51.826 52.037 -0.139 0.000 0.819 67 A CB 0.013 18.903 19.000 -0.183 0.000 1.385 67 A HN -0.340 7.883 8.150 0.121 0.000 0.479 68 E N 2.398 122.579 120.200 -0.033 0.000 2.660 68 E HA -0.498 3.843 4.350 -0.016 0.000 0.260 68 E C -0.328 176.270 176.600 -0.002 0.000 1.122 68 E CA 0.721 57.112 56.400 -0.016 0.000 0.755 68 E CB -0.947 28.741 29.700 -0.019 0.000 1.345 68 E HN 0.817 9.145 8.360 -0.053 0.000 0.421 69 A N -5.306 117.520 122.820 0.009 0.000 2.750 69 A HA -0.492 3.836 4.320 0.013 0.000 0.298 69 A C -1.239 176.337 177.584 -0.013 0.000 1.500 69 A CA 1.776 53.812 52.037 -0.001 0.000 0.891 69 A CB -1.077 17.913 19.000 -0.018 0.000 0.972 69 A HN 0.422 8.562 8.150 0.019 0.021 0.531 70 R N -2.140 118.363 120.500 0.005 0.000 2.522 70 R HA 0.174 4.509 4.340 -0.008 0.000 0.314 70 R C -0.851 175.458 176.300 0.014 0.000 1.178 70 R CA -0.572 55.529 56.100 0.001 0.000 1.294 70 R CB 1.339 31.638 30.300 -0.002 0.000 1.345 70 R HN -0.276 7.978 8.270 0.019 0.028 0.710 71 S N -1.533 114.187 115.700 0.033 0.000 3.486 71 S HA -0.450 4.075 4.470 0.091 0.000 0.371 71 S C -0.216 174.406 174.600 0.037 0.000 1.001 71 S CA 1.055 59.286 58.200 0.051 0.000 1.164 71 S CB -1.438 61.782 63.200 0.032 0.000 0.911 71 S HN 0.085 8.418 8.310 0.037 0.000 0.472 72 R N -2.486 118.027 120.500 0.022 0.000 3.863 72 R HA -0.422 3.905 4.340 -0.023 0.000 0.313 72 R C -0.577 175.720 176.300 -0.006 0.000 1.202 72 R CA 0.972 57.068 56.100 -0.008 0.000 0.852 72 R CB -0.351 29.937 30.300 -0.021 0.000 1.292 72 R HN -0.361 7.915 8.270 0.032 0.013 0.519 73 L N -3.478 117.746 121.223 0.001 0.000 0.762 73 L HA -0.472 3.910 4.340 0.003 -0.041 0.363 73 L C -0.601 176.271 176.870 0.003 0.000 1.004 73 L CA 1.160 56.000 54.840 0.001 0.000 1.223 73 L CB 0.051 42.108 42.059 -0.003 0.000 0.295 73 L HN -0.030 8.038 8.230 0.005 0.165 0.182 74 A N 4.408 127.231 122.820 0.005 0.000 5.953 74 A HA -0.371 3.953 4.320 0.006 0.000 0.267 74 A C -0.952 176.637 177.584 0.009 0.000 2.116 74 A CA 0.867 52.908 52.037 0.006 0.000 0.711 74 A CB -0.336 18.666 19.000 0.004 0.000 1.100 74 A HN 0.335 8.488 8.150 0.005 0.000 0.364 75 K N -1.340 119.065 120.400 0.009 0.000 4.838 75 K HA -0.276 4.049 4.320 0.009 0.000 0.300 75 K C -0.578 176.029 176.600 0.013 0.000 0.861 75 K CA 0.400 56.694 56.287 0.011 0.000 0.929 75 K CB -0.944 31.564 32.500 0.013 0.000 1.772 75 K HN 0.030 8.284 8.250 0.007 0.000 0.422 76 E N 1.384 121.591 120.200 0.011 0.000 2.442 76 E HA -0.161 4.196 4.350 0.012 0.000 0.260 76 E C 0.491 177.098 176.600 0.011 0.000 1.148 76 E CA -0.068 56.340 56.400 0.012 0.000 0.976 76 E CB 0.467 30.174 29.700 0.012 0.000 0.967 76 E HN -0.171 8.195 8.360 0.010 0.000 0.454 77 M N 1.776 121.383 119.600 0.012 0.000 2.255 77 M HA -0.048 4.435 4.480 0.006 0.000 0.356 77 M C -0.563 175.742 176.300 0.009 0.000 1.338 77 M CA 1.195 56.501 55.300 0.010 0.000 0.962 77 M CB -1.153 31.457 32.600 0.017 0.000 1.877 77 M HN 0.267 8.566 8.290 0.014 0.000 0.463 78 G N 3.980 112.782 108.800 0.003 0.000 2.250 78 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.189 78 G HA3 -0.089 3.873 3.960 0.004 0.000 0.189 78 G C -1.562 173.337 174.900 -0.002 0.000 1.298 78 G CA -0.669 44.431 45.100 0.001 0.000 1.246 78 G HN 0.201 8.490 8.290 -0.002 0.000 0.513 79 L N -0.495 120.728 121.223 -0.000 0.000 2.438 79 L HA 0.493 4.834 4.340 0.000 0.000 0.270 79 L C 0.144 177.016 176.870 0.003 0.000 0.972 79 L CA -0.797 54.043 54.840 0.000 0.000 0.831 79 L CB 0.807 42.864 42.059 -0.003 0.000 1.273 79 L HN -0.050 8.181 8.230 0.001 0.000 0.405 80 G N 1.836 110.639 108.800 0.005 0.000 2.666 80 G HA2 -0.176 3.787 3.960 0.006 0.000 0.215 80 G HA3 -0.176 3.788 3.960 0.007 0.000 0.215 80 G C -0.178 174.724 174.900 0.004 0.000 1.294 80 G CA 0.958 46.061 45.100 0.005 0.000 0.811 80 G HN 0.407 8.701 8.290 0.006 0.000 0.594 81 Q N -0.514 119.288 119.800 0.003 0.000 2.333 81 Q HA 0.127 4.468 4.340 0.002 0.000 0.267 81 Q C 0.363 176.363 176.000 0.001 0.000 1.012 81 Q CA -0.249 55.555 55.803 0.002 0.000 0.824 81 Q CB 1.203 29.942 28.738 0.002 0.000 1.290 81 Q HN -0.010 8.262 8.270 0.004 0.000 0.449 82 R N 3.687 124.186 120.500 -0.000 0.000 4.739 82 R HA 0.001 4.340 4.340 -0.003 0.000 0.203 82 R C -0.116 176.183 176.300 -0.002 0.000 2.125 82 R CA 0.638 56.737 56.100 -0.002 0.000 1.743 82 R CB -1.126 29.173 30.300 -0.002 0.000 1.271 82 R HN 0.464 8.734 8.270 0.000 0.000 0.746 83 R N 0.250 120.750 120.500 -0.001 0.000 2.579 83 R HA 0.023 4.362 4.340 -0.001 0.000 0.260 83 R C -1.376 174.924 176.300 0.000 0.000 1.103 83 R CA -0.392 55.707 56.100 -0.001 0.000 0.942 83 R CB 2.949 33.249 30.300 -0.000 0.000 1.251 83 R HN -0.081 8.098 8.270 -0.000 0.091 0.450 84 K N 5.101 125.501 120.400 -0.000 0.000 2.222 84 K HA 0.134 4.455 4.320 0.002 0.000 0.243 84 K C -1.089 175.512 176.600 0.001 0.000 1.160 84 K CA -0.941 55.347 56.287 0.001 0.000 1.090 84 K CB -1.113 31.388 32.500 0.000 0.000 1.694 84 K HN 0.360 8.610 8.250 -0.001 0.000 0.361 85 A N 2.229 125.050 122.820 0.001 0.000 2.409 85 A HA 0.054 4.374 4.320 0.000 0.000 0.267 85 A C -0.371 177.213 177.584 0.001 0.000 1.127 85 A CA 0.252 52.289 52.037 0.001 0.000 0.795 85 A CB 0.680 19.680 19.000 0.001 0.000 1.061 85 A HN -0.165 7.935 8.150 0.001 0.051 0.502 86 N N -0.388 118.313 118.700 0.000 0.000 4.707 86 N HA -0.325 4.415 4.740 -0.000 0.000 0.346 86 N C -0.085 175.425 175.510 0.001 0.000 1.724 86 N CA 0.573 53.623 53.050 0.000 0.000 2.904 86 N CB 0.399 38.885 38.487 -0.001 0.000 0.410 86 N HN 0.489 8.869 8.380 0.000 0.000 0.805 87 R N 0.000 120.500 120.500 0.000 0.000 2.786 87 R HA 0.000 4.341 4.340 0.001 0.000 0.208 87 R CA 0.000 56.100 56.100 0.001 0.000 0.921 87 R CB 0.000 30.300 30.300 0.000 0.000 0.687 87 R HN 0.000 8.270 8.270 -0.000 0.000 0.535