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 2jz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGHMIMAKRC EVCGKAPRSG NTVSHSDKKS ERWFRPNLQK VRVVLPDGTI DATA SEQUENCE KRMRVCTSCL KSGKVKKYVG QVSEVGS 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 Q HA 0.000 4.370 4.340 0.050 0.000 0.000 1 Q C 0.000 176.029 176.000 0.048 0.000 0.000 1 Q CA 0.000 55.826 55.803 0.038 0.000 0.000 1 Q CB 0.000 28.754 28.738 0.027 0.000 0.000 2 G N -0.050 108.785 108.800 0.058 0.000 2.255 2 G HA2 -0.274 3.711 3.960 0.041 0.000 0.196 2 G HA3 -0.274 3.719 3.960 0.055 0.000 0.196 2 G C -0.099 174.864 174.900 0.105 0.000 0.998 2 G CA -0.254 44.883 45.100 0.061 0.000 0.656 2 G HN 0.391 8.713 8.290 0.052 0.000 0.490 3 H N 0.605 119.675 119.070 0.001 0.000 2.582 3 H HA 0.205 4.761 4.556 0.001 0.000 0.269 3 H C -0.088 175.241 175.328 0.001 0.000 0.962 3 H CA -0.238 55.810 56.048 0.001 0.000 1.230 3 H CB 0.443 30.205 29.762 0.000 0.000 1.445 3 H HN -0.199 8.120 8.280 0.173 0.064 0.528 4 M N 1.857 121.446 119.600 -0.019 0.000 2.455 4 M HA -0.094 4.304 4.480 -0.137 0.000 0.331 4 M C 0.212 176.474 176.300 -0.063 0.000 1.481 4 M CA -0.208 55.049 55.300 -0.070 0.000 1.362 4 M CB -1.200 31.390 32.600 -0.017 0.000 1.564 4 M HN -0.331 7.994 8.290 0.058 0.000 0.458 5 I N -1.127 119.384 120.570 -0.098 0.000 3.928 5 I HA 0.241 4.388 4.170 -0.039 0.000 0.335 5 I C 0.039 176.129 176.117 -0.046 0.000 1.325 5 I CA -1.186 60.076 61.300 -0.062 0.000 1.107 5 I CB -0.083 37.875 38.000 -0.071 0.000 1.014 5 I HN -0.043 8.076 8.210 -0.152 0.000 0.400 6 M N 4.377 123.949 119.600 -0.046 0.000 2.725 6 M HA 0.073 4.536 4.480 -0.029 0.000 0.322 6 M C -1.949 174.340 176.300 -0.018 0.000 1.393 6 M CA -0.198 55.084 55.300 -0.031 0.000 1.452 6 M CB -1.315 31.266 32.600 -0.031 0.000 1.242 6 M HN -0.669 7.521 8.290 -0.055 0.068 0.487 7 A N 5.334 128.146 122.820 -0.013 0.000 2.423 7 A HA 0.344 4.661 4.320 -0.004 0.000 0.304 7 A C -1.385 176.199 177.584 0.000 0.000 1.104 7 A CA -0.946 51.089 52.037 -0.005 0.000 0.757 7 A CB 2.901 21.899 19.000 -0.003 0.000 1.313 7 A HN -0.247 7.894 8.150 -0.014 0.000 0.423 8 K N 1.648 122.051 120.400 0.006 0.000 2.248 8 K HA 0.223 4.548 4.320 0.008 0.000 0.281 8 K C -0.684 175.924 176.600 0.013 0.000 1.054 8 K CA -0.484 55.809 56.287 0.010 0.000 0.903 8 K CB 0.170 32.680 32.500 0.017 0.000 1.077 8 K HN 0.269 8.523 8.250 0.006 0.000 0.474 9 R N 0.653 121.160 120.500 0.012 0.000 3.003 9 R HA 0.215 4.564 4.340 0.015 0.000 0.251 9 R C -1.360 174.948 176.300 0.014 0.000 1.265 9 R CA -2.212 53.896 56.100 0.013 0.000 1.026 9 R CB 1.653 31.958 30.300 0.009 0.000 1.307 9 R HN 0.052 8.328 8.270 0.010 0.000 0.475 10 C N 1.973 121.281 119.300 0.014 0.000 2.624 10 C HA -0.120 4.568 4.460 0.018 -0.217 0.397 10 C C 1.139 176.136 174.990 0.012 0.000 1.331 10 C CA 0.012 59.039 59.018 0.015 0.000 1.716 10 C CB 1.622 29.371 27.740 0.016 0.000 2.452 10 C HN 0.485 8.612 8.230 0.013 0.111 0.586 11 E N 8.437 128.644 120.200 0.012 0.000 2.482 11 E HA -0.234 4.120 4.350 0.007 0.000 0.196 11 E C -0.103 176.502 176.600 0.009 0.000 1.047 11 E CA 2.069 58.474 56.400 0.009 0.000 0.869 11 E CB 0.087 29.792 29.700 0.008 0.000 0.836 11 E HN 0.842 9.211 8.360 0.014 0.000 0.520 12 V N -1.443 118.477 119.914 0.011 0.000 2.436 12 V HA -0.180 3.946 4.120 0.010 0.000 0.240 12 V C 0.950 177.050 176.094 0.010 0.000 1.040 12 V CA 2.492 64.798 62.300 0.011 0.000 1.052 12 V CB 0.804 32.636 31.823 0.014 0.000 0.707 12 V HN -0.503 7.611 8.190 0.013 0.083 0.469 13 C N -2.073 117.233 119.300 0.010 0.000 3.230 13 C HA 0.131 4.596 4.460 0.008 0.000 0.300 13 C C 0.691 175.686 174.990 0.008 0.000 1.292 13 C CA 0.500 59.523 59.018 0.009 0.000 1.707 13 C CB 3.525 31.271 27.740 0.010 0.000 2.181 13 C HN -0.325 7.911 8.230 0.011 0.000 0.655 14 G N 0.845 109.649 108.800 0.008 0.000 2.241 14 G HA2 -0.444 3.579 3.960 0.006 0.000 0.244 14 G HA3 -0.444 3.520 3.960 0.006 0.000 0.244 14 G C -1.165 173.740 174.900 0.007 0.000 0.998 14 G CA 0.164 45.268 45.100 0.007 0.000 0.621 14 G HN -0.034 8.261 8.290 0.009 0.000 0.519 15 K N 0.321 120.726 120.400 0.009 0.000 2.258 15 K HA 0.160 4.484 4.320 0.008 0.000 0.264 15 K C -1.180 175.426 176.600 0.010 0.000 1.007 15 K CA -0.601 55.692 56.287 0.009 0.000 0.941 15 K CB 1.182 33.688 32.500 0.009 0.000 0.966 15 K HN -0.222 7.951 8.250 0.009 0.082 0.480 16 A N 1.514 124.340 122.820 0.010 0.000 2.322 16 A HA 0.193 4.520 4.320 0.012 0.000 0.269 16 A C -1.750 175.842 177.584 0.013 0.000 1.094 16 A CA -2.143 49.900 52.037 0.011 0.000 0.807 16 A CB -0.496 18.509 19.000 0.009 0.000 1.047 16 A HN 0.387 8.542 8.150 0.009 0.000 0.487 17 P HA 0.192 4.623 4.420 0.018 0.000 0.266 17 P C -0.927 176.382 177.300 0.015 0.000 1.586 17 P CA -0.358 62.753 63.100 0.018 0.000 1.088 17 P CB -1.121 30.594 31.700 0.025 0.000 1.584 18 R N 2.620 123.128 120.500 0.012 0.000 2.427 18 R HA 0.193 4.538 4.340 0.009 0.000 0.262 18 R C -0.414 175.890 176.300 0.008 0.000 0.943 18 R CA -0.299 55.806 56.100 0.009 0.000 1.081 18 R CB 0.389 30.694 30.300 0.008 0.000 1.166 18 R HN -0.481 7.796 8.270 0.012 0.000 0.534 19 S N -0.146 115.559 115.700 0.009 0.000 2.673 19 S HA 0.234 4.706 4.470 0.003 0.000 0.256 19 S C -1.156 173.448 174.600 0.005 0.000 1.141 19 S CA 0.247 58.451 58.200 0.006 0.000 1.109 19 S CB 2.220 65.424 63.200 0.006 0.000 1.101 19 S HN -0.266 7.973 8.310 0.011 0.078 0.471 20 G N 2.320 111.120 108.800 0.000 0.000 4.100 20 G HA2 0.062 4.021 3.960 -0.003 0.000 0.294 20 G HA3 0.062 4.221 3.960 -0.004 -0.201 0.294 20 G C -0.979 173.909 174.900 -0.021 0.000 1.040 20 G CA 0.252 45.348 45.100 -0.006 0.000 0.829 20 G HN 0.301 8.590 8.290 -0.001 0.000 0.505 21 N N 2.646 121.337 118.700 -0.015 0.000 2.968 21 N HA 0.098 4.821 4.740 -0.028 0.000 0.271 21 N C -1.088 174.410 175.510 -0.020 0.000 1.174 21 N CA -0.055 52.983 53.050 -0.020 0.000 1.096 21 N CB -0.916 37.564 38.487 -0.012 0.000 1.403 21 N HN -0.156 8.219 8.380 -0.008 0.000 0.522 22 T N 2.825 117.358 114.554 -0.034 0.000 3.548 22 T HA 0.098 4.439 4.350 -0.016 0.000 0.329 22 T C -0.908 173.753 174.700 -0.065 0.000 0.960 22 T CA -0.173 61.908 62.100 -0.030 0.000 1.041 22 T CB 1.942 70.801 68.868 -0.015 0.000 1.065 22 T HN -0.314 7.852 8.240 -0.049 0.044 0.459 23 V N 4.141 124.016 119.914 -0.064 0.000 2.427 23 V HA 0.292 4.303 4.120 -0.182 0.000 0.268 23 V C -1.146 174.853 176.094 -0.158 0.000 1.046 23 V CA -0.333 61.882 62.300 -0.141 0.000 0.970 23 V CB 0.276 32.015 31.823 -0.140 0.000 1.001 23 V HN -0.005 8.167 8.190 -0.030 0.000 0.476 24 S N 5.587 121.158 115.700 -0.215 0.000 2.693 24 S HA 0.140 4.612 4.470 0.004 0.000 0.276 24 S C -0.612 173.813 174.600 -0.291 0.000 1.192 24 S CA -0.277 57.845 58.200 -0.129 0.000 0.994 24 S CB 1.254 64.409 63.200 -0.075 0.000 1.012 24 S HN 0.082 8.243 8.310 -0.249 0.000 0.550 25 H N -0.165 118.900 119.070 -0.008 0.000 2.851 25 H HA 0.251 4.805 4.556 -0.003 0.000 0.372 25 H C -0.720 174.615 175.328 0.012 0.000 1.158 25 H CA -0.082 55.965 56.048 -0.000 0.000 1.159 25 H CB 3.705 33.465 29.762 -0.003 0.000 1.757 25 H HN 0.215 8.570 8.280 0.125 0.000 0.546 26 S N -0.010 115.768 115.700 0.130 0.000 3.018 26 S HA -0.371 4.142 4.470 0.072 0.000 0.274 26 S C 0.130 174.767 174.600 0.062 0.000 1.300 26 S CA 0.922 59.172 58.200 0.083 0.000 1.179 26 S CB 0.087 63.332 63.200 0.075 0.000 1.427 26 S HN 0.625 9.010 8.310 0.126 0.000 0.668 27 D N 1.782 122.222 120.400 0.067 0.000 2.113 27 D HA -0.228 4.454 4.640 0.070 0.000 0.206 27 D C 0.112 176.454 176.300 0.070 0.000 0.979 27 D CA 2.087 56.136 54.000 0.083 0.000 0.862 27 D CB 0.346 41.231 40.800 0.142 0.000 1.013 27 D HN 0.205 8.536 8.370 0.060 0.075 0.455 28 K N -1.815 118.633 120.400 0.080 0.000 2.914 28 K HA -0.283 4.084 4.320 0.079 0.000 0.253 28 K C -1.640 174.973 176.600 0.022 0.000 0.986 28 K CA 0.738 57.059 56.287 0.057 0.000 0.730 28 K CB -2.342 30.173 32.500 0.026 0.000 1.228 28 K HN 0.093 8.392 8.250 0.081 0.000 0.483 29 K N -2.183 118.242 120.400 0.043 0.000 2.090 29 K HA 0.034 4.298 4.320 -0.093 0.000 0.249 29 K C -0.687 175.773 176.600 -0.233 0.000 0.995 29 K CA 0.060 56.300 56.287 -0.079 0.000 0.914 29 K CB 1.053 33.513 32.500 -0.066 0.000 1.057 29 K HN -0.572 7.724 8.250 0.140 0.038 0.462 30 S N 0.208 115.710 115.700 -0.331 0.000 2.609 30 S HA 0.112 4.205 4.470 -0.628 0.000 0.250 30 S C -0.383 173.979 174.600 -0.397 0.000 1.112 30 S CA -0.214 57.687 58.200 -0.498 0.000 1.102 30 S CB 0.674 63.483 63.200 -0.653 0.000 1.124 30 S HN 0.131 8.287 8.310 -0.256 0.000 0.460 31 E N 7.582 127.560 120.200 -0.370 0.000 2.282 31 E HA 0.079 4.313 4.350 -0.193 0.000 0.247 31 E C -0.690 175.817 176.600 -0.155 0.000 1.113 31 E CA -1.337 54.927 56.400 -0.226 0.000 1.095 31 E CB -0.981 28.611 29.700 -0.181 0.000 1.328 31 E HN 0.487 8.555 8.360 -0.486 0.000 0.463 32 R N 1.977 122.396 120.500 -0.134 0.000 3.336 32 R HA -0.400 4.021 4.340 0.135 0.000 0.260 32 R C -0.604 175.858 176.300 0.270 0.000 1.032 32 R CA 0.515 56.671 56.100 0.093 0.000 0.693 32 R CB -1.774 28.598 30.300 0.121 0.000 1.134 32 R HN 0.065 8.177 8.270 -0.214 0.029 0.433 33 W N -4.867 116.349 121.300 -0.140 0.000 3.059 33 W HA -0.382 4.185 4.660 -0.156 0.000 0.196 33 W C -1.160 175.210 176.519 -0.248 0.000 0.624 33 W CA 0.653 57.921 57.345 -0.129 0.000 0.461 33 W CB -1.169 28.306 29.460 0.024 0.000 2.813 33 W HN -0.510 7.410 8.180 -0.433 0.000 0.413 34 F N -0.919 119.194 119.950 0.272 0.000 2.432 34 F HA 0.073 4.661 4.527 0.101 0.000 0.329 34 F C 0.473 176.340 175.800 0.113 0.000 1.076 34 F CA -0.424 57.658 58.000 0.138 0.000 1.018 34 F CB 0.897 39.956 39.000 0.099 0.000 1.201 34 F HN -0.321 8.410 8.300 0.718 0.000 0.489 35 R N 0.840 121.492 120.500 0.253 0.000 2.573 35 R HA 0.504 4.923 4.340 0.132 0.000 0.272 35 R C -1.709 174.670 176.300 0.132 0.000 1.009 35 R CA -3.793 52.398 56.100 0.151 0.000 1.059 35 R CB -0.546 29.814 30.300 0.099 0.000 1.112 35 R HN 0.203 8.630 8.270 0.263 0.000 0.517 36 P HA -0.137 4.314 4.420 0.052 0.000 0.257 36 P C -0.860 176.470 177.300 0.049 0.000 1.227 36 P CA 0.788 63.921 63.100 0.055 0.000 0.981 36 P CB -0.859 30.862 31.700 0.034 0.000 1.044 37 N N -4.122 114.608 118.700 0.049 0.000 2.863 37 N HA -0.382 4.376 4.740 0.029 0.000 0.245 37 N C -1.606 173.936 175.510 0.053 0.000 1.001 37 N CA 1.474 54.547 53.050 0.039 0.000 0.901 37 N CB -0.748 37.754 38.487 0.024 0.000 1.124 37 N HN 0.050 8.460 8.380 0.052 0.000 0.582 38 L N -0.460 120.809 121.223 0.077 0.000 2.325 38 L HA 0.121 4.498 4.340 0.062 0.000 0.281 38 L C -1.838 175.100 176.870 0.112 0.000 1.004 38 L CA -0.747 54.140 54.840 0.077 0.000 0.823 38 L CB 2.260 44.355 42.059 0.061 0.000 1.236 38 L HN -0.492 7.599 8.230 0.091 0.193 0.415 39 Q N 2.945 122.806 119.800 0.101 0.000 2.347 39 Q HA 0.219 4.652 4.340 0.156 0.000 0.262 39 Q C -1.119 174.922 176.000 0.068 0.000 0.980 39 Q CA -1.912 53.960 55.803 0.116 0.000 0.867 39 Q CB 1.778 30.591 28.738 0.124 0.000 1.242 39 Q HN -0.046 8.271 8.270 0.079 0.000 0.453 40 K N 6.331 126.759 120.400 0.046 0.000 2.378 40 K HA 0.235 4.767 4.320 0.027 -0.195 0.288 40 K C -0.155 176.459 176.600 0.023 0.000 1.057 40 K CA 0.427 56.728 56.287 0.024 0.000 0.971 40 K CB 0.090 32.592 32.500 0.002 0.000 0.975 40 K HN 0.380 8.656 8.250 0.044 0.000 0.475 41 V N 0.266 120.199 119.914 0.031 0.000 2.483 41 V HA 0.348 4.490 4.120 0.036 0.000 0.295 41 V C -0.778 175.338 176.094 0.038 0.000 1.035 41 V CA -2.280 60.043 62.300 0.038 0.000 0.896 41 V CB 2.604 34.455 31.823 0.047 0.000 0.986 41 V HN 0.203 8.412 8.190 0.031 0.000 0.447 42 R N 6.615 127.144 120.500 0.048 0.000 2.248 42 R HA 0.093 4.612 4.340 0.023 -0.166 0.337 42 R C -0.146 176.208 176.300 0.091 0.000 1.085 42 R CA 0.088 56.218 56.100 0.051 0.000 0.934 42 R CB -0.519 29.814 30.300 0.056 0.000 1.034 42 R HN 0.420 8.720 8.270 0.050 0.000 0.465 43 V N 0.147 120.092 119.914 0.051 0.000 3.177 43 V HA 0.417 4.710 4.120 0.167 -0.073 0.319 43 V C -2.184 173.895 176.094 -0.025 0.000 1.125 43 V CA -3.673 58.670 62.300 0.072 0.000 1.029 43 V CB 3.268 35.122 31.823 0.053 0.000 1.119 43 V HN 0.751 8.953 8.190 0.020 0.000 0.452 44 V N 1.528 121.433 119.914 -0.015 0.000 2.435 44 V HA 0.494 4.614 4.120 -0.238 -0.142 0.290 44 V C -0.691 175.372 176.094 -0.052 0.000 1.030 44 V CA -2.655 59.565 62.300 -0.134 0.000 0.881 44 V CB 1.402 33.131 31.823 -0.157 0.000 0.983 44 V HN -0.058 8.186 8.190 0.089 0.000 0.445 45 L N 8.551 129.732 121.223 -0.070 0.000 2.334 45 L HA 0.534 4.861 4.340 -0.021 0.000 0.277 45 L C -0.710 176.142 176.870 -0.031 0.000 1.075 45 L CA -2.247 52.570 54.840 -0.038 0.000 0.804 45 L CB 0.625 42.660 42.059 -0.040 0.000 1.174 45 L HN 0.964 9.015 8.230 -0.107 0.115 0.438 46 P HA -0.074 4.344 4.420 -0.003 0.000 0.228 46 P C -0.994 176.299 177.300 -0.012 0.000 1.151 46 P CA 1.731 64.827 63.100 -0.007 0.000 0.770 46 P CB -0.032 31.667 31.700 -0.001 0.000 0.786 47 D N -4.914 115.475 120.400 -0.018 0.000 2.349 47 D HA -0.060 4.572 4.640 -0.014 0.000 0.224 47 D C 0.546 176.831 176.300 -0.025 0.000 1.029 47 D CA 0.266 54.255 54.000 -0.019 0.000 0.879 47 D CB -0.095 40.694 40.800 -0.019 0.000 0.906 47 D HN -0.114 8.179 8.370 -0.021 0.064 0.528 48 G N 1.360 110.140 108.800 -0.035 0.000 2.520 48 G HA2 -0.329 3.601 3.960 -0.051 0.000 0.264 48 G HA3 -0.329 3.611 3.960 -0.034 0.000 0.264 48 G C -1.076 173.787 174.900 -0.062 0.000 1.140 48 G CA 0.328 45.401 45.100 -0.045 0.000 1.012 48 G HN -0.175 7.904 8.290 -0.035 0.190 0.511 49 T N 0.082 114.587 114.554 -0.082 0.000 2.868 49 T HA 0.192 4.488 4.350 -0.090 0.000 0.306 49 T C -2.028 172.591 174.700 -0.134 0.000 1.224 49 T CA -1.135 60.910 62.100 -0.091 0.000 1.012 49 T CB 2.583 71.414 68.868 -0.061 0.000 1.221 49 T HN -0.562 7.628 8.240 -0.083 0.000 0.499 50 I N 1.877 122.364 120.570 -0.139 0.000 2.378 50 I HA 0.667 4.884 4.170 -0.205 -0.170 0.291 50 I C -0.725 175.335 176.117 -0.094 0.000 0.992 50 I CA -1.864 59.336 61.300 -0.167 0.000 1.154 50 I CB 1.103 38.976 38.000 -0.210 0.000 1.315 50 I HN 0.202 8.345 8.210 -0.111 0.000 0.448 51 K N 6.807 127.164 120.400 -0.072 0.000 2.464 51 K HA 0.370 4.666 4.320 -0.039 0.000 0.253 51 K C -1.946 174.641 176.600 -0.022 0.000 0.933 51 K CA -1.858 54.405 56.287 -0.040 0.000 0.801 51 K CB 3.970 36.451 32.500 -0.032 0.000 1.271 51 K HN 0.766 8.967 8.250 -0.081 0.000 0.430 52 R N 5.044 125.534 120.500 -0.016 0.000 2.221 52 R HA 0.128 4.635 4.340 0.001 -0.166 0.327 52 R C -0.529 175.770 176.300 -0.002 0.000 1.033 52 R CA -0.109 55.987 56.100 -0.006 0.000 0.887 52 R CB 0.497 30.790 30.300 -0.012 0.000 1.057 52 R HN 0.473 8.731 8.270 -0.020 0.000 0.455 53 M N 2.914 122.518 119.600 0.006 0.000 2.530 53 M HA 0.373 4.960 4.480 0.006 -0.103 0.307 53 M C -0.540 175.770 176.300 0.017 0.000 1.161 53 M CA -1.227 54.078 55.300 0.009 0.000 0.903 53 M CB 4.782 37.388 32.600 0.010 0.000 1.711 53 M HN -0.270 8.026 8.290 0.011 0.000 0.451 54 R N 2.149 122.660 120.500 0.017 0.000 2.248 54 R HA 0.033 4.390 4.340 0.029 0.000 0.337 54 R C -1.281 175.035 176.300 0.025 0.000 1.085 54 R CA 0.286 56.401 56.100 0.024 0.000 0.934 54 R CB -0.424 29.890 30.300 0.023 0.000 1.034 54 R HN 0.953 9.718 8.270 0.013 -0.487 0.465 55 V N 4.529 124.461 119.914 0.031 0.000 2.495 55 V HA 0.233 4.368 4.120 0.025 0.000 0.298 55 V C -0.833 175.280 176.094 0.033 0.000 1.031 55 V CA -2.321 59.996 62.300 0.030 0.000 0.871 55 V CB 3.277 35.118 31.823 0.031 0.000 0.988 55 V HN 0.005 8.217 8.190 0.037 0.000 0.432 56 C N 6.297 125.613 119.300 0.027 0.000 2.652 56 C HA 0.007 4.484 4.460 0.030 0.000 0.412 56 C C 1.535 176.541 174.990 0.026 0.000 1.294 56 C CA -0.586 58.448 59.018 0.026 0.000 2.127 56 C CB 2.082 29.834 27.740 0.020 0.000 2.691 56 C HN 0.094 8.338 8.230 0.024 0.000 0.615 57 T N 7.158 121.727 114.554 0.026 0.000 2.803 57 T HA -0.384 3.982 4.350 0.027 0.000 0.269 57 T C 1.390 176.102 174.700 0.019 0.000 1.052 57 T CA 4.495 66.609 62.100 0.023 0.000 1.136 57 T CB -0.433 68.447 68.868 0.020 0.000 0.864 57 T HN 0.951 9.207 8.240 0.026 0.000 0.467 58 S N 1.535 117.245 115.700 0.017 0.000 2.359 58 S HA -0.306 4.172 4.470 0.013 0.000 0.224 58 S C 1.710 176.319 174.600 0.015 0.000 1.035 58 S CA 3.588 61.797 58.200 0.014 0.000 1.018 58 S CB -0.189 63.018 63.200 0.013 0.000 0.876 58 S HN -0.523 7.777 8.310 0.017 0.020 0.448 59 C N 0.796 120.106 119.300 0.017 0.000 2.440 59 C HA -0.224 4.246 4.460 0.015 0.000 0.278 59 C C 1.950 176.952 174.990 0.020 0.000 1.295 59 C CA 2.638 61.666 59.018 0.017 0.000 1.738 59 C CB -1.362 26.389 27.740 0.018 0.000 1.987 59 C HN -0.508 7.653 8.230 0.018 0.079 0.492 60 L N 0.248 121.485 121.223 0.022 0.000 2.046 60 L HA -0.466 3.889 4.340 0.026 0.000 0.208 60 L C 1.552 178.435 176.870 0.020 0.000 1.077 60 L CA 3.022 57.876 54.840 0.024 0.000 0.747 60 L CB -0.342 41.735 42.059 0.029 0.000 0.896 60 L HN 0.229 8.402 8.230 0.023 0.071 0.432 61 K N -3.710 116.701 120.400 0.018 0.000 2.103 61 K HA -0.243 4.086 4.320 0.015 0.000 0.204 61 K C 2.630 179.238 176.600 0.013 0.000 1.052 61 K CA 1.811 58.107 56.287 0.015 0.000 0.945 61 K CB -0.056 32.452 32.500 0.013 0.000 0.722 61 K HN -0.007 8.148 8.250 0.018 0.106 0.443 62 S N -2.650 113.057 115.700 0.013 0.000 2.402 62 S HA -0.178 4.297 4.470 0.010 0.000 0.229 62 S C 1.295 175.902 174.600 0.012 0.000 1.021 62 S CA 1.488 59.695 58.200 0.011 0.000 0.974 62 S CB 0.453 63.660 63.200 0.011 0.000 0.800 62 S HN -0.253 8.065 8.310 0.014 0.000 0.484 63 G N 0.983 109.791 108.800 0.014 0.000 2.203 63 G HA2 -0.404 3.567 3.960 0.018 0.000 0.263 63 G HA3 -0.404 3.564 3.960 0.013 0.000 0.263 63 G C 0.245 175.153 174.900 0.015 0.000 1.012 63 G CA 1.269 46.378 45.100 0.015 0.000 0.749 63 G HN 0.112 8.298 8.290 0.016 0.113 0.512 64 K N -1.846 118.562 120.400 0.014 0.000 2.469 64 K HA 0.040 4.367 4.320 0.013 0.000 0.201 64 K C -0.603 176.006 176.600 0.016 0.000 1.028 64 K CA -0.132 56.163 56.287 0.014 0.000 1.170 64 K CB -1.006 31.500 32.500 0.011 0.000 0.874 64 K HN -0.277 7.942 8.250 0.014 0.039 0.507 65 V N -3.765 116.160 119.914 0.019 0.000 2.966 65 V HA 0.140 4.271 4.120 0.019 0.000 0.317 65 V C -0.367 175.743 176.094 0.027 0.000 1.070 65 V CA -2.350 59.962 62.300 0.022 0.000 1.008 65 V CB 1.980 33.817 31.823 0.023 0.000 1.070 65 V HN -0.689 7.407 8.190 0.020 0.106 0.457 66 K N 2.866 123.282 120.400 0.028 0.000 2.336 66 K HA -0.078 4.265 4.320 0.038 0.000 0.290 66 K C -0.554 176.078 176.600 0.053 0.000 1.067 66 K CA 0.392 56.701 56.287 0.037 0.000 0.962 66 K CB -0.991 31.526 32.500 0.029 0.000 1.008 66 K HN 0.096 8.360 8.250 0.024 0.000 0.467 67 K N 0.977 121.418 120.400 0.067 0.000 2.328 67 K HA 0.230 4.604 4.320 0.090 0.000 0.246 67 K C -1.375 175.317 176.600 0.153 0.000 0.955 67 K CA -1.310 55.030 56.287 0.088 0.000 0.817 67 K CB 1.353 33.885 32.500 0.054 0.000 1.208 67 K HN -0.022 8.265 8.250 0.060 0.000 0.432 68 Y N 2.001 122.303 120.300 0.004 0.000 2.636 68 Y HA -0.038 4.513 4.550 0.002 0.000 0.260 68 Y C -1.351 174.551 175.900 0.003 0.000 1.177 68 Y CA -0.415 57.686 58.100 0.002 0.000 1.209 68 Y CB 0.290 38.750 38.460 0.000 0.000 1.166 68 Y HN 0.434 8.836 8.280 0.204 0.000 0.531 69 V N 0.323 120.233 119.914 -0.006 0.000 3.964 69 V HA -0.211 3.900 4.120 -0.016 0.000 0.444 69 V C -0.261 175.828 176.094 -0.008 0.000 0.680 69 V CA 1.092 63.365 62.300 -0.045 0.000 1.854 69 V CB -0.659 31.090 31.823 -0.124 0.000 2.264 69 V HN -0.400 7.734 8.190 0.044 0.083 0.491 70 G N 4.019 112.836 108.800 0.029 0.000 3.993 70 G HA2 0.055 4.038 3.960 0.039 0.000 0.294 70 G HA3 0.055 4.048 3.960 0.056 0.000 0.294 70 G C -1.200 173.721 174.900 0.034 0.000 1.043 70 G CA 0.116 45.240 45.100 0.041 0.000 0.839 70 G HN 0.046 8.354 8.290 0.031 0.000 0.516 71 Q N 0.208 120.021 119.800 0.022 0.000 2.309 71 Q HA 0.198 4.561 4.340 0.038 0.000 0.270 71 Q C -0.651 175.359 176.000 0.017 0.000 1.023 71 Q CA -0.636 55.183 55.803 0.026 0.000 0.758 71 Q CB 1.042 29.795 28.738 0.025 0.000 1.247 71 Q HN -0.324 7.882 8.270 0.010 0.070 0.455 72 V N 2.285 122.214 119.914 0.024 0.000 3.070 72 V HA 0.283 4.408 4.120 0.008 0.000 0.345 72 V C -0.200 175.910 176.094 0.026 0.000 1.403 72 V CA -0.799 61.512 62.300 0.018 0.000 1.155 72 V CB 0.141 31.975 31.823 0.018 0.000 1.140 72 V HN 0.195 8.406 8.190 0.035 0.000 0.505 73 S N 1.085 116.804 115.700 0.031 0.000 2.558 73 S HA -0.097 4.403 4.470 0.049 0.000 0.288 73 S C 1.088 175.704 174.600 0.026 0.000 1.318 73 S CA 0.449 58.672 58.200 0.037 0.000 1.056 73 S CB 0.784 64.007 63.200 0.038 0.000 0.853 73 S HN -0.608 7.654 8.310 0.030 0.067 0.505 74 E N 5.250 125.467 120.200 0.028 0.000 2.442 74 E HA 0.031 4.386 4.350 0.008 0.000 0.195 74 E C -0.122 176.480 176.600 0.004 0.000 1.030 74 E CA 0.322 56.729 56.400 0.012 0.000 0.869 74 E CB 0.124 29.828 29.700 0.006 0.000 0.857 74 E HN 0.438 8.824 8.360 0.043 0.000 0.505 75 V N -2.344 117.576 119.914 0.011 0.000 2.439 75 V HA 0.237 4.354 4.120 -0.004 0.000 0.282 75 V C 0.472 176.570 176.094 0.007 0.000 1.039 75 V CA -0.675 61.628 62.300 0.005 0.000 0.913 75 V CB 0.400 32.228 31.823 0.009 0.000 0.983 75 V HN -0.838 7.317 8.190 0.023 0.049 0.460 76 G N 6.604 115.406 108.800 0.002 0.000 2.454 76 G HA2 -0.102 3.860 3.960 0.004 0.000 0.214 76 G HA3 -0.102 3.858 3.960 0.001 0.000 0.214 76 G C -0.189 174.714 174.900 0.005 0.000 1.217 76 G CA 1.048 46.150 45.100 0.003 0.000 0.799 76 G HN 0.345 8.634 8.290 -0.001 0.000 0.538 77 S N 0.000 115.702 115.700 0.004 0.000 0.000 77 S HA 0.000 4.475 4.470 0.008 0.000 0.000 77 S CA 0.000 58.203 58.200 0.006 0.000 0.000 77 S CB 0.000 63.203 63.200 0.004 0.000 0.000 77 S HN 0.000 8.311 8.310 0.002 0.000 0.000