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 2gv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKVcIIAWV YGRVQGVGFR YTTQYEAKRL GLTGYAKNLD DGSVEVVAcG DATA SEQUENCE EEGQVEKLMQ WLKSGGPRSA RVERVLSEPH HPSGELTDFR IR 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 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 S N 2.781 118.467 115.700 -0.023 0.000 3.640 2 S HA 0.062 4.519 4.470 -0.020 0.000 0.246 2 S C -0.075 174.507 174.600 -0.030 0.000 1.133 2 S CA 0.240 58.427 58.200 -0.021 0.000 0.882 2 S CB 0.503 63.697 63.200 -0.009 0.000 1.015 2 S HN 0.045 8.342 8.310 -0.022 0.000 0.469 3 K N 2.482 122.865 120.400 -0.028 0.000 2.447 3 K HA 0.034 4.344 4.320 -0.016 0.000 0.281 3 K C -0.419 176.144 176.600 -0.061 0.000 1.031 3 K CA 0.501 56.772 56.287 -0.027 0.000 1.019 3 K CB 0.101 32.597 32.500 -0.006 0.000 0.918 3 K HN -0.128 8.111 8.250 -0.019 0.000 0.476 4 V N 6.571 126.459 119.914 -0.043 0.000 2.380 4 V HA 0.219 4.281 4.120 -0.097 0.000 0.272 4 V C -2.161 173.923 176.094 -0.017 0.000 1.011 4 V CA -1.042 61.226 62.300 -0.053 0.000 0.826 4 V CB 1.702 33.497 31.823 -0.045 0.000 1.040 4 V HN 0.237 8.312 8.190 -0.026 0.099 0.441 5 c N 6.121 124.726 118.600 0.009 0.000 2.534 5 c HA 0.532 5.297 4.570 0.027 -0.180 0.385 5 c C -0.517 173.615 174.090 0.071 0.000 1.264 5 c CA -1.546 54.818 56.329 0.058 0.000 2.342 5 c CB 0.055 42.649 42.510 0.140 0.000 2.564 5 c HN 0.059 8.282 8.230 -0.012 0.000 0.603 6 I N -3.913 116.658 120.570 0.001 0.000 2.802 6 I HA 0.745 5.095 4.170 0.009 -0.174 0.298 6 I C -2.387 173.560 176.117 -0.283 0.000 1.176 6 I CA -2.215 59.045 61.300 -0.066 0.000 1.025 6 I CB 3.333 41.292 38.000 -0.069 0.000 1.243 6 I HN 0.600 8.787 8.210 -0.039 0.000 0.424 7 I N 2.766 123.092 120.570 -0.406 0.000 2.362 7 I HA 0.548 4.396 4.170 -0.761 -0.134 0.289 7 I C -2.675 173.006 176.117 -0.727 0.000 0.994 7 I CA -2.461 58.388 61.300 -0.752 0.000 1.158 7 I CB 3.436 40.830 38.000 -1.011 0.000 1.315 7 I HN 0.427 8.487 8.210 -0.251 0.000 0.451 8 A N 8.790 131.229 122.820 -0.634 0.000 2.293 8 A HA 0.687 5.026 4.320 -0.252 -0.170 0.312 8 A C -1.472 175.885 177.584 -0.379 0.000 1.309 8 A CA -2.161 49.649 52.037 -0.379 0.000 0.839 8 A CB 2.153 21.023 19.000 -0.217 0.000 1.155 8 A HN 1.122 8.907 8.150 -0.607 0.000 0.501 9 W N 3.980 125.231 121.300 -0.081 0.000 2.332 9 W HA 0.224 4.778 4.660 -0.176 0.000 0.306 9 W C -1.318 175.119 176.519 -0.137 0.000 1.149 9 W CA -1.380 55.878 57.345 -0.144 0.000 1.271 9 W CB 1.235 30.602 29.460 -0.154 0.000 1.243 9 W HN 0.976 9.235 8.180 0.132 0.000 0.459 10 V N 4.782 124.683 119.914 -0.023 0.000 2.370 10 V HA 0.073 4.226 4.120 0.056 0.000 0.279 10 V C -0.785 175.253 176.094 -0.094 0.000 1.029 10 V CA -0.440 61.827 62.300 -0.055 0.000 0.870 10 V CB -0.037 31.655 31.823 -0.218 0.000 0.984 10 V HN 0.737 8.783 8.190 -0.063 0.106 0.451 11 Y N 7.337 127.617 120.300 -0.034 0.000 2.408 11 Y HA 0.065 4.604 4.550 -0.018 0.000 0.324 11 Y C 0.759 176.627 175.900 -0.053 0.000 1.302 11 Y CA -0.089 57.993 58.100 -0.030 0.000 1.384 11 Y CB 1.108 39.556 38.460 -0.020 0.000 1.367 11 Y HN 0.684 9.085 8.280 0.373 0.103 0.525 12 G N -1.799 107.092 108.800 0.151 0.000 2.693 12 G HA2 -0.414 3.587 3.960 0.069 0.000 0.226 12 G HA3 -0.414 3.830 3.960 0.052 -0.252 0.226 12 G C -0.700 174.216 174.900 0.026 0.000 1.354 12 G CA -0.181 44.960 45.100 0.067 0.000 0.873 12 G HN -0.007 8.411 8.290 0.214 0.000 0.562 13 R N 1.233 121.747 120.500 0.024 0.000 2.612 13 R HA -0.003 4.353 4.340 0.027 0.000 0.273 13 R C -0.559 175.759 176.300 0.029 0.000 1.376 13 R CA 0.072 56.189 56.100 0.029 0.000 1.171 13 R CB -0.963 29.361 30.300 0.040 0.000 1.151 13 R HN -0.165 8.122 8.270 0.029 0.000 0.560 14 V N 2.517 122.428 119.914 -0.005 0.000 3.090 14 V HA 0.065 4.193 4.120 0.013 0.000 0.237 14 V C -0.612 175.518 176.094 0.059 0.000 1.209 14 V CA 0.980 63.252 62.300 -0.047 0.000 1.209 14 V CB 1.822 33.480 31.823 -0.276 0.000 0.971 14 V HN -0.099 8.032 8.190 -0.018 0.048 0.477 15 Q N 0.767 120.592 119.800 0.041 0.000 2.373 15 Q HA -0.110 4.297 4.340 0.111 0.000 0.255 15 Q C 0.854 176.908 176.000 0.090 0.000 0.980 15 Q CA 1.171 57.020 55.803 0.077 0.000 0.882 15 Q CB 0.337 29.105 28.738 0.049 0.000 1.249 15 Q HN -0.852 7.424 8.270 0.010 0.000 0.438 16 G N 3.500 112.362 108.800 0.102 0.000 2.399 16 G HA2 -0.310 3.696 3.960 0.077 0.000 0.216 16 G HA3 -0.310 3.692 3.960 0.070 0.000 0.216 16 G C 0.196 175.153 174.900 0.095 0.000 1.096 16 G CA 0.261 45.412 45.100 0.086 0.000 0.650 16 G HN 0.621 8.980 8.290 0.115 0.000 0.512 17 V N 3.338 123.325 119.914 0.121 0.000 3.241 17 V HA -0.100 4.062 4.120 0.071 0.000 0.269 17 V C 0.637 176.800 176.094 0.115 0.000 1.151 17 V CA -0.083 62.283 62.300 0.111 0.000 1.158 17 V CB 0.123 32.029 31.823 0.138 0.000 0.764 17 V HN -0.370 7.829 8.190 0.139 0.074 0.508 18 G N -1.422 107.479 108.800 0.168 0.000 2.289 18 G HA2 -0.316 3.775 3.960 0.219 0.000 0.280 18 G HA3 -0.316 3.736 3.960 0.155 0.000 0.280 18 G C -0.153 174.913 174.900 0.278 0.000 1.089 18 G CA 0.332 45.553 45.100 0.201 0.000 0.939 18 G HN -0.284 8.037 8.290 0.175 0.074 0.499 19 F N -0.331 119.743 119.950 0.206 0.000 2.120 19 F HA -0.381 4.336 4.527 0.317 0.000 0.300 19 F C 0.996 177.082 175.800 0.476 0.000 1.095 19 F CA 3.191 61.372 58.000 0.301 0.000 1.249 19 F CB 0.670 39.779 39.000 0.183 0.000 0.995 19 F HN -0.540 8.023 8.300 0.437 0.000 0.480 20 R N -2.484 118.359 120.500 0.572 0.000 4.886 20 R HA -0.167 4.531 4.340 0.598 0.000 0.181 20 R C -1.018 175.499 176.300 0.361 0.000 1.989 20 R CA 0.549 56.942 56.100 0.489 0.000 1.623 20 R CB -2.434 28.106 30.300 0.400 0.000 1.383 20 R HN -0.329 8.230 8.270 0.502 0.012 0.847 21 Y N 1.937 122.315 120.300 0.130 0.000 2.331 21 Y HA -0.018 4.579 4.550 0.078 0.000 0.282 21 Y C 0.833 176.711 175.900 -0.036 0.000 1.140 21 Y CA 2.238 60.362 58.100 0.041 0.000 1.198 21 Y CB 1.625 40.092 38.460 0.012 0.000 1.159 21 Y HN 0.010 8.433 8.280 0.376 0.084 0.512 22 T N 0.674 115.147 114.554 -0.135 0.000 2.995 22 T HA -0.284 4.047 4.350 -0.033 0.000 0.269 22 T C 1.578 176.007 174.700 -0.451 0.000 1.091 22 T CA 1.859 63.750 62.100 -0.349 0.000 1.128 22 T CB -0.568 67.899 68.868 -0.669 0.000 0.891 22 T HN 0.184 8.354 8.240 -0.116 0.000 0.492 23 T N 2.496 116.754 114.554 -0.494 0.000 2.680 23 T HA -0.513 3.639 4.350 -0.329 0.000 0.268 23 T C 1.699 176.134 174.700 -0.442 0.000 1.033 23 T CA 4.133 66.042 62.100 -0.318 0.000 1.152 23 T CB -0.251 68.664 68.868 0.078 0.000 0.859 23 T HN 0.244 8.151 8.240 -0.526 0.017 0.452 24 Q N -0.777 118.849 119.800 -0.291 0.000 1.967 24 Q HA -0.321 3.830 4.340 -0.316 0.000 0.202 24 Q C 2.493 178.324 176.000 -0.281 0.000 0.985 24 Q CA 3.456 59.089 55.803 -0.283 0.000 0.839 24 Q CB -0.324 28.267 28.738 -0.245 0.000 0.906 24 Q HN -0.641 7.505 8.270 -0.175 0.019 0.423 25 Y N -1.076 119.075 120.300 -0.249 0.000 2.053 25 Y HA -0.499 3.952 4.550 -0.165 0.000 0.277 25 Y C 2.709 178.484 175.900 -0.208 0.000 1.159 25 Y CA 3.355 61.328 58.100 -0.212 0.000 1.125 25 Y CB -0.487 37.837 38.460 -0.227 0.000 0.969 25 Y HN -0.206 7.967 8.280 -0.178 0.000 0.492 26 E N -2.014 118.139 120.200 -0.079 0.000 2.049 26 E HA -0.443 3.857 4.350 -0.084 0.000 0.198 26 E C 2.307 178.828 176.600 -0.132 0.000 1.007 26 E CA 2.744 59.071 56.400 -0.122 0.000 0.809 26 E CB -0.545 29.049 29.700 -0.177 0.000 0.749 26 E HN -0.228 8.068 8.360 -0.106 0.000 0.450 27 A N -2.500 120.183 122.820 -0.228 0.000 1.986 27 A HA -0.384 3.813 4.320 -0.204 0.000 0.220 27 A C 1.585 179.091 177.584 -0.129 0.000 1.171 27 A CA 3.384 55.273 52.037 -0.246 0.000 0.640 27 A CB -0.668 18.024 19.000 -0.513 0.000 0.811 27 A HN -0.060 7.906 8.150 -0.307 0.000 0.451 28 K N -4.179 116.158 120.400 -0.106 0.000 2.148 28 K HA -0.275 4.017 4.320 -0.046 0.000 0.204 28 K C 1.497 178.076 176.600 -0.036 0.000 1.050 28 K CA 2.180 58.433 56.287 -0.058 0.000 0.942 28 K CB -0.011 32.454 32.500 -0.058 0.000 0.724 28 K HN -0.537 7.502 8.250 -0.130 0.134 0.446 29 R N -3.162 117.316 120.500 -0.036 0.000 2.075 29 R HA -0.211 4.119 4.340 -0.017 0.000 0.232 29 R C 1.940 178.227 176.300 -0.023 0.000 1.126 29 R CA 1.790 57.875 56.100 -0.025 0.000 0.963 29 R CB -0.452 29.832 30.300 -0.027 0.000 0.858 29 R HN -0.424 7.682 8.270 -0.048 0.136 0.435 30 L N -4.593 116.612 121.223 -0.031 0.000 2.209 30 L HA 0.070 4.401 4.340 -0.014 0.000 0.207 30 L C 1.380 178.242 176.870 -0.014 0.000 1.094 30 L CA 0.312 55.139 54.840 -0.021 0.000 0.790 30 L CB -0.085 41.959 42.059 -0.026 0.000 0.932 30 L HN -0.581 7.622 8.230 -0.046 0.000 0.447 31 G N -1.716 107.074 108.800 -0.016 0.000 2.160 31 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.251 31 G HA3 -0.289 3.672 3.960 0.001 0.000 0.251 31 G C -0.311 174.596 174.900 0.013 0.000 1.008 31 G CA 0.189 45.288 45.100 -0.002 0.000 0.724 31 G HN -0.089 8.083 8.290 -0.030 0.101 0.514 32 L N -3.600 117.628 121.223 0.009 0.000 2.479 32 L HA 0.486 4.848 4.340 0.036 0.000 0.249 32 L C -1.262 175.659 176.870 0.085 0.000 1.178 32 L CA -0.609 54.251 54.840 0.033 0.000 0.811 32 L CB 0.785 42.854 42.059 0.016 0.000 1.187 32 L HN -0.796 7.385 8.230 -0.013 0.041 0.480 33 T N -8.102 106.526 114.554 0.123 0.000 2.735 33 T HA 0.364 4.922 4.350 0.233 -0.069 0.262 33 T C -0.664 174.210 174.700 0.290 0.000 0.955 33 T CA -2.230 59.987 62.100 0.195 0.000 1.022 33 T CB 2.457 71.401 68.868 0.126 0.000 1.455 33 T HN -0.283 8.012 8.240 0.092 0.000 0.583 34 G N -1.414 107.521 108.800 0.225 0.000 2.306 34 G HA2 -0.158 3.831 3.960 0.048 0.000 0.262 34 G HA3 -0.158 4.108 3.960 0.143 -0.219 0.262 34 G C -3.004 171.873 174.900 -0.038 0.000 1.263 34 G CA -0.470 44.701 45.100 0.118 0.000 1.088 34 G HN -0.290 8.101 8.290 0.167 0.000 0.489 35 Y N -5.230 114.978 120.300 -0.153 0.000 2.662 35 Y HA 0.653 4.644 4.550 -1.242 -0.185 0.334 35 Y C -2.915 172.928 175.900 -0.094 0.000 1.185 35 Y CA -1.544 56.288 58.100 -0.448 0.000 1.074 35 Y CB 2.056 40.310 38.460 -0.344 0.000 1.330 35 Y HN -0.364 7.690 8.280 -0.377 0.000 0.458 36 A N 0.344 123.236 122.820 0.119 0.000 2.399 36 A HA 0.633 5.172 4.320 0.111 -0.152 0.327 36 A C -1.575 176.146 177.584 0.228 0.000 1.367 36 A CA -1.546 50.617 52.037 0.209 0.000 0.842 36 A CB 0.643 19.863 19.000 0.366 0.000 1.142 36 A HN 0.271 8.390 8.150 -0.053 0.000 0.495 37 K N 2.675 123.233 120.400 0.263 0.000 2.177 37 K HA 0.273 4.679 4.320 0.143 0.000 0.238 37 K C -1.928 174.744 176.600 0.120 0.000 1.015 37 K CA -1.894 54.508 56.287 0.192 0.000 0.922 37 K CB 2.857 35.493 32.500 0.226 0.000 1.127 37 K HN 0.345 8.745 8.250 0.250 0.000 0.469 38 N N -1.193 117.560 118.700 0.088 0.000 2.296 38 N HA 0.295 5.175 4.740 0.049 -0.112 0.294 38 N C -0.424 175.116 175.510 0.049 0.000 1.033 38 N CA -0.929 52.157 53.050 0.060 0.000 0.839 38 N CB 1.491 40.011 38.487 0.056 0.000 1.395 38 N HN 0.038 8.466 8.380 0.080 0.000 0.479 39 L N 1.758 123.001 121.223 0.032 0.000 2.475 39 L HA -0.046 4.314 4.340 0.033 0.000 0.250 39 L C 0.672 177.547 176.870 0.008 0.000 1.224 39 L CA 0.433 55.284 54.840 0.017 0.000 0.821 39 L CB 0.630 42.677 42.059 -0.019 0.000 1.141 39 L HN 0.491 8.618 8.230 0.018 0.114 0.494 40 D N -1.101 119.300 120.400 0.001 0.000 2.342 40 D HA 0.073 4.718 4.640 0.007 0.000 0.221 40 D C -0.447 175.852 176.300 -0.003 0.000 1.101 40 D CA 1.660 55.662 54.000 0.002 0.000 0.837 40 D CB -0.016 40.785 40.800 0.003 0.000 0.938 40 D HN 0.233 8.601 8.370 -0.002 0.000 0.508 41 D N -1.236 119.158 120.400 -0.011 0.000 2.500 41 D HA 0.161 4.801 4.640 -0.000 0.000 0.217 41 D C 0.074 176.372 176.300 -0.003 0.000 1.159 41 D CA -0.893 53.102 54.000 -0.008 0.000 0.828 41 D CB 0.861 41.650 40.800 -0.018 0.000 1.039 41 D HN -0.072 8.203 8.370 -0.019 0.083 0.512 42 G N -1.593 107.203 108.800 -0.006 0.000 2.192 42 G HA2 -0.227 3.739 3.960 0.009 0.000 0.193 42 G HA3 -0.227 3.739 3.960 0.010 0.000 0.193 42 G C -1.376 173.514 174.900 -0.017 0.000 0.999 42 G CA -0.097 45.003 45.100 0.001 0.000 0.659 42 G HN -0.367 7.918 8.290 -0.008 0.000 0.503 43 S N -0.929 114.740 115.700 -0.051 0.000 2.718 43 S HA 0.584 5.042 4.470 -0.095 -0.045 0.300 43 S C -1.127 173.431 174.600 -0.070 0.000 1.117 43 S CA -1.606 56.532 58.200 -0.102 0.000 1.002 43 S CB 3.237 66.293 63.200 -0.241 0.000 1.092 43 S HN -0.682 7.597 8.310 -0.052 0.000 0.542 44 V N 1.164 121.023 119.914 -0.092 0.000 2.483 44 V HA 0.260 4.481 4.120 -0.008 -0.106 0.297 44 V C -1.442 174.619 176.094 -0.055 0.000 1.027 44 V CA -0.692 61.573 62.300 -0.059 0.000 0.855 44 V CB 2.816 34.575 31.823 -0.106 0.000 0.995 44 V HN 0.467 8.576 8.190 -0.136 0.000 0.424 45 E N 8.180 128.374 120.200 -0.009 0.000 2.109 45 E HA 0.314 4.674 4.350 -0.183 -0.119 0.278 45 E C -1.461 175.038 176.600 -0.169 0.000 0.954 45 E CA -0.983 55.358 56.400 -0.097 0.000 0.779 45 E CB 0.970 30.676 29.700 0.010 0.000 1.093 45 E HN 0.617 8.893 8.360 0.038 0.106 0.401 46 V N 6.245 125.995 119.914 -0.272 0.000 2.459 46 V HA 0.342 4.510 4.120 -0.152 -0.139 0.295 46 V C -1.614 174.236 176.094 -0.406 0.000 1.029 46 V CA -0.884 61.277 62.300 -0.232 0.000 0.874 46 V CB 1.830 33.592 31.823 -0.102 0.000 0.985 46 V HN 0.850 8.859 8.190 -0.302 0.000 0.438 47 V N 6.151 125.782 119.914 -0.472 0.000 2.823 47 V HA 0.871 4.836 4.120 -0.548 -0.174 0.312 47 V C -1.514 174.428 176.094 -0.254 0.000 1.072 47 V CA -1.889 60.083 62.300 -0.547 0.000 0.937 47 V CB 3.599 34.875 31.823 -0.911 0.000 1.013 47 V HN 0.643 8.569 8.190 -0.441 0.000 0.430 48 A N 3.064 125.784 122.820 -0.167 0.000 2.540 48 A HA 0.659 5.203 4.320 0.037 -0.201 0.297 48 A C -1.962 175.617 177.584 -0.008 0.000 1.056 48 A CA -0.811 51.206 52.037 -0.032 0.000 0.700 48 A CB 3.155 22.140 19.000 -0.026 0.000 1.280 48 A HN 0.121 8.141 8.150 -0.217 0.000 0.398 49 c N 1.440 120.060 118.600 0.032 0.000 2.380 49 c HA 0.159 4.750 4.570 0.034 0.000 0.393 49 c C -0.149 173.955 174.090 0.023 0.000 1.284 49 c CA 0.118 56.470 56.329 0.037 0.000 2.033 49 c CB 2.658 45.204 42.510 0.060 0.000 2.165 49 c HN 0.546 8.809 8.230 0.055 0.000 0.540 50 G N -1.428 107.382 108.800 0.017 0.000 2.472 50 G HA2 -0.176 3.789 3.960 0.009 0.000 0.205 50 G HA3 -0.176 3.790 3.960 0.010 0.000 0.205 50 G C -2.130 172.770 174.900 -0.001 0.000 1.270 50 G CA -0.620 44.485 45.100 0.008 0.000 0.974 50 G HN 0.093 8.394 8.290 0.018 0.000 0.542 51 E N 1.773 121.972 120.200 -0.002 0.000 2.290 51 E HA -0.063 4.281 4.350 -0.010 0.000 0.277 51 E C 0.314 176.911 176.600 -0.006 0.000 1.035 51 E CA -0.623 55.773 56.400 -0.006 0.000 0.873 51 E CB 0.308 30.006 29.700 -0.004 0.000 1.029 51 E HN 0.023 8.383 8.360 0.000 0.000 0.419 52 E N 5.752 125.947 120.200 -0.008 0.000 2.108 52 E HA -0.474 3.870 4.350 -0.010 0.000 0.203 52 E C 2.209 178.806 176.600 -0.004 0.000 1.022 52 E CA 3.908 60.303 56.400 -0.008 0.000 0.823 52 E CB -0.069 29.626 29.700 -0.008 0.000 0.744 52 E HN 0.675 9.028 8.360 -0.011 0.000 0.456 53 G N -2.266 106.532 108.800 -0.002 0.000 2.529 53 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 53 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 53 G C 1.712 176.613 174.900 0.002 0.000 1.177 53 G CA 1.943 47.044 45.100 0.001 0.000 0.773 53 G HN 0.232 8.520 8.290 -0.003 0.000 0.573 54 Q N 1.327 121.128 119.800 0.000 0.000 2.061 54 Q HA -0.280 4.061 4.340 0.001 0.000 0.204 54 Q C 2.874 178.874 176.000 0.000 0.000 0.984 54 Q CA 2.789 58.592 55.803 0.000 0.000 0.846 54 Q CB -0.298 28.439 28.738 -0.001 0.000 0.902 54 Q HN -0.619 7.650 8.270 -0.001 0.000 0.421 55 V N -0.512 119.402 119.914 -0.001 0.000 2.332 55 V HA -0.497 3.621 4.120 -0.004 0.000 0.248 55 V C 2.170 178.269 176.094 0.008 0.000 1.055 55 V CA 4.241 66.540 62.300 -0.001 0.000 1.038 55 V CB -0.354 31.465 31.823 -0.008 0.000 0.651 55 V HN 0.001 8.190 8.190 -0.002 0.000 0.450 56 E N -1.595 118.610 120.200 0.009 0.000 2.204 56 E HA -0.369 3.991 4.350 0.017 0.000 0.195 56 E C 2.067 178.685 176.600 0.030 0.000 0.990 56 E CA 2.945 59.355 56.400 0.016 0.000 0.821 56 E CB -0.301 29.405 29.700 0.010 0.000 0.750 56 E HN 0.019 8.264 8.360 0.004 0.118 0.477 57 K N -2.421 117.994 120.400 0.026 0.000 2.032 57 K HA -0.298 4.041 4.320 0.032 0.000 0.209 57 K C 2.610 179.243 176.600 0.056 0.000 1.048 57 K CA 2.525 58.831 56.287 0.031 0.000 0.927 57 K CB -0.590 31.919 32.500 0.016 0.000 0.712 57 K HN -0.480 7.646 8.250 0.016 0.134 0.441 58 L N -5.205 116.053 121.223 0.059 0.000 2.179 58 L HA -0.001 4.405 4.340 0.110 0.000 0.208 58 L C 2.044 179.040 176.870 0.210 0.000 1.096 58 L CA 2.372 57.279 54.840 0.111 0.000 0.779 58 L CB -0.313 41.778 42.059 0.054 0.000 0.922 58 L HN -0.824 7.427 8.230 0.036 0.000 0.443 59 M N -1.765 117.913 119.600 0.129 0.000 2.374 59 M HA -0.375 4.188 4.480 0.138 0.000 0.264 59 M C 2.133 178.489 176.300 0.094 0.000 1.067 59 M CA 2.859 58.222 55.300 0.104 0.000 1.103 59 M CB -1.280 31.343 32.600 0.037 0.000 1.402 59 M HN -0.681 7.534 8.290 0.080 0.122 0.444 60 Q N -1.176 118.688 119.800 0.106 0.000 2.118 60 Q HA -0.439 3.938 4.340 0.061 0.000 0.211 60 Q C 2.196 178.280 176.000 0.141 0.000 0.998 60 Q CA 3.344 59.207 55.803 0.101 0.000 0.872 60 Q CB -0.606 28.190 28.738 0.096 0.000 0.925 60 Q HN -0.006 8.313 8.270 0.095 0.008 0.414 61 W N -0.740 120.582 121.300 0.038 0.000 2.381 61 W HA -0.302 4.378 4.660 0.033 0.000 0.301 61 W C 1.192 177.790 176.519 0.132 0.000 1.205 61 W CA 3.006 60.383 57.345 0.053 0.000 1.285 61 W CB -0.480 28.993 29.460 0.022 0.000 1.133 61 W HN -0.692 7.709 8.180 0.368 0.000 0.521 62 L N -0.848 120.164 121.223 -0.352 0.000 1.990 62 L HA -0.596 3.325 4.340 -0.697 0.000 0.213 62 L C 2.095 178.828 176.870 -0.228 0.000 1.072 62 L CA 3.073 57.648 54.840 -0.441 0.000 0.755 62 L CB -0.140 41.778 42.059 -0.235 0.000 0.889 62 L HN -0.726 7.446 8.230 0.033 0.077 0.432 63 K N -4.956 115.377 120.400 -0.111 0.000 2.525 63 K HA -0.175 4.102 4.320 -0.071 0.000 0.192 63 K C 0.938 177.516 176.600 -0.037 0.000 1.029 63 K CA 1.950 58.201 56.287 -0.061 0.000 1.029 63 K CB -0.226 32.257 32.500 -0.028 0.000 0.814 63 K HN -0.181 8.027 8.250 -0.070 0.000 0.503 64 S N -1.326 114.349 115.700 -0.042 0.000 2.456 64 S HA -0.006 4.470 4.470 0.011 0.000 0.224 64 S C 0.925 175.523 174.600 -0.004 0.000 1.035 64 S CA 0.338 58.537 58.200 -0.002 0.000 0.940 64 S CB 1.228 64.458 63.200 0.049 0.000 0.799 64 S HN -0.467 7.578 8.310 -0.088 0.212 0.508 65 G N 2.881 111.658 108.800 -0.039 0.000 2.417 65 G HA2 -0.259 3.806 3.960 0.175 0.000 0.291 65 G HA3 -0.259 3.740 3.960 0.065 0.000 0.291 65 G C 0.203 175.124 174.900 0.034 0.000 1.094 65 G CA 0.396 45.526 45.100 0.051 0.000 1.146 65 G HN -0.375 7.836 8.290 -0.130 0.000 0.519 66 G N 0.487 109.276 108.800 -0.019 0.000 2.628 66 G HA2 -0.269 3.782 3.960 0.153 0.000 0.217 66 G HA3 -0.269 3.891 3.960 0.334 0.000 0.217 66 G C -1.207 173.722 174.900 0.048 0.000 1.240 66 G CA 0.786 45.961 45.100 0.126 0.000 0.792 66 G HN -0.125 8.025 8.290 -0.235 0.000 0.593 67 P HA 0.175 4.590 4.420 -0.007 0.000 0.273 67 P C -0.147 177.183 177.300 0.051 0.000 1.319 67 P CA -0.542 62.555 63.100 -0.006 0.000 0.885 67 P CB -0.556 31.115 31.700 -0.048 0.000 1.015 68 R N 5.704 126.228 120.500 0.039 0.000 2.200 68 R HA -0.435 3.935 4.340 0.051 0.000 0.234 68 R C 1.660 177.989 176.300 0.048 0.000 1.127 68 R CA 2.806 58.931 56.100 0.043 0.000 0.989 68 R CB -1.140 29.177 30.300 0.027 0.000 0.869 68 R HN 0.169 8.454 8.270 0.025 0.000 0.459 69 S N 0.463 116.191 115.700 0.046 0.000 2.400 69 S HA -0.197 4.296 4.470 0.039 0.000 0.232 69 S C 0.344 174.989 174.600 0.074 0.000 1.025 69 S CA 1.715 59.944 58.200 0.050 0.000 0.993 69 S CB -0.240 62.984 63.200 0.040 0.000 0.808 69 S HN -0.084 8.207 8.310 0.037 0.040 0.478 70 A N 1.048 123.937 122.820 0.116 0.000 2.406 70 A HA -0.057 4.469 4.320 0.128 -0.128 0.243 70 A C -0.880 176.759 177.584 0.092 0.000 1.082 70 A CA 0.190 52.314 52.037 0.145 0.000 0.786 70 A CB 0.700 19.875 19.000 0.292 0.000 1.029 70 A HN -0.459 7.624 8.150 0.122 0.140 0.495 71 R N 1.397 121.936 120.500 0.065 0.000 2.494 71 R HA 0.264 4.628 4.340 0.040 0.000 0.284 71 R C -1.124 175.190 176.300 0.023 0.000 1.525 71 R CA -0.929 55.195 56.100 0.040 0.000 1.460 71 R CB 0.706 31.026 30.300 0.034 0.000 1.134 71 R HN 0.051 8.242 8.270 0.062 0.116 0.592 72 V N 5.242 125.164 119.914 0.014 0.000 2.377 72 V HA -0.209 3.890 4.120 -0.035 0.000 0.254 72 V C 0.290 176.386 176.094 0.002 0.000 1.060 72 V CA 1.315 63.607 62.300 -0.014 0.000 1.068 72 V CB -0.346 31.457 31.823 -0.033 0.000 1.113 72 V HN 0.365 8.573 8.190 0.031 0.000 0.484 73 E N 8.617 128.828 120.200 0.018 0.000 2.051 73 E HA -0.168 4.183 4.350 0.000 0.000 0.189 73 E C -0.157 176.437 176.600 -0.010 0.000 0.979 73 E CA 1.159 57.565 56.400 0.010 0.000 0.803 73 E CB 0.821 30.534 29.700 0.023 0.000 0.761 73 E HN 0.307 8.685 8.360 0.031 0.000 0.451 74 R N -4.296 116.215 120.500 0.018 0.000 2.716 74 R HA 0.312 4.634 4.340 -0.030 0.000 0.271 74 R C -2.658 173.719 176.300 0.127 0.000 1.028 74 R CA -0.784 55.306 56.100 -0.018 0.000 0.883 74 R CB 3.784 33.947 30.300 -0.228 0.000 1.250 74 R HN -0.621 7.700 8.270 0.085 0.000 0.465 75 V N 0.979 120.963 119.914 0.117 0.000 2.817 75 V HA 0.670 5.156 4.120 0.337 -0.164 0.303 75 V C -2.291 173.913 176.094 0.183 0.000 1.151 75 V CA -0.791 61.625 62.300 0.193 0.000 0.929 75 V CB 3.184 35.044 31.823 0.061 0.000 1.030 75 V HN 0.233 8.446 8.190 0.038 0.000 0.427 76 L N 8.875 130.278 121.223 0.300 0.000 2.362 76 L HA 0.520 4.968 4.340 0.180 0.000 0.271 76 L C -1.991 175.043 176.870 0.272 0.000 1.002 76 L CA -0.954 54.057 54.840 0.285 0.000 0.818 76 L CB 4.222 46.512 42.059 0.385 0.000 1.298 76 L HN 0.886 9.376 8.230 0.434 0.000 0.420 77 S N 3.055 118.861 115.700 0.176 0.000 2.513 77 S HA 0.733 5.375 4.470 -0.010 -0.178 0.299 77 S C -0.910 173.759 174.600 0.114 0.000 1.087 77 S CA -1.787 56.459 58.200 0.077 0.000 1.012 77 S CB 2.444 65.654 63.200 0.017 0.000 1.044 77 S HN 0.232 8.625 8.310 0.139 0.000 0.485 78 E N 0.604 120.833 120.200 0.048 0.000 2.408 78 E HA 0.563 4.988 4.350 0.125 0.000 0.275 78 E C -2.509 174.121 176.600 0.050 0.000 0.935 78 E CA -2.742 53.723 56.400 0.109 0.000 0.775 78 E CB 2.674 32.541 29.700 0.279 0.000 1.277 78 E HN 0.504 8.806 8.360 -0.097 0.000 0.455 79 P HA 0.134 4.587 4.420 0.055 0.000 0.276 79 P C -1.432 175.954 177.300 0.144 0.000 1.230 79 P CA -0.041 63.108 63.100 0.082 0.000 0.776 79 P CB 0.404 32.144 31.700 0.067 0.000 0.888 80 H N 3.776 122.845 119.070 -0.001 0.000 2.727 80 H HA 0.276 4.857 4.556 0.041 0.000 0.330 80 H C -2.077 173.302 175.328 0.085 0.000 0.986 80 H CA -0.432 55.628 56.048 0.019 0.000 1.251 80 H CB 2.557 32.289 29.762 -0.050 0.000 1.493 80 H HN 0.262 8.548 8.280 0.145 0.080 0.515 81 H N 6.849 125.795 119.070 -0.206 0.000 2.340 81 H HA 0.296 4.815 4.556 -0.062 0.000 0.233 81 H C -1.988 173.231 175.328 -0.183 0.000 1.435 81 H CA -4.250 51.721 56.048 -0.129 0.000 1.389 81 H CB 0.288 30.011 29.762 -0.065 0.000 1.491 81 H HN 0.272 8.524 8.280 -0.047 0.000 0.518 82 P HA 0.107 4.439 4.420 -0.146 0.000 0.275 82 P C -0.548 176.750 177.300 -0.003 0.000 1.228 82 P CA -0.573 62.486 63.100 -0.067 0.000 0.786 82 P CB 0.527 32.234 31.700 0.012 0.000 0.927 83 S N 3.079 118.750 115.700 -0.049 0.000 2.564 83 S HA -0.070 4.360 4.470 -0.068 0.000 0.278 83 S C 1.376 175.980 174.600 0.006 0.000 1.333 83 S CA 0.875 59.050 58.200 -0.043 0.000 1.048 83 S CB 0.157 63.322 63.200 -0.058 0.000 0.900 83 S HN -0.059 8.215 8.310 -0.060 0.000 0.505 84 G N 3.297 112.107 108.800 0.017 0.000 2.855 84 G HA2 -0.225 3.751 3.960 0.027 0.000 0.352 84 G HA3 -0.225 3.748 3.960 0.022 0.000 0.352 84 G C -1.529 173.399 174.900 0.047 0.000 1.415 84 G CA -0.542 44.575 45.100 0.029 0.000 0.871 84 G HN -0.031 8.264 8.290 0.010 0.000 0.543 85 E N -0.658 119.567 120.200 0.042 0.000 2.175 85 E HA 0.095 4.480 4.350 0.057 0.000 0.278 85 E C -0.051 176.578 176.600 0.048 0.000 0.969 85 E CA -0.680 55.748 56.400 0.047 0.000 0.796 85 E CB 0.806 30.529 29.700 0.039 0.000 1.104 85 E HN -0.003 8.377 8.360 0.033 0.000 0.395 86 L N 5.560 126.819 121.223 0.060 0.000 2.452 86 L HA 0.071 4.446 4.340 0.058 0.000 0.267 86 L C 1.174 178.076 176.870 0.053 0.000 1.188 86 L CA 0.872 55.750 54.840 0.064 0.000 0.821 86 L CB 0.664 42.776 42.059 0.089 0.000 1.102 86 L HN 0.189 8.460 8.230 0.068 0.000 0.470 87 T N 0.282 114.863 114.554 0.044 0.000 2.673 87 T HA -0.004 4.365 4.350 0.032 0.000 0.248 87 T C -0.950 173.779 174.700 0.048 0.000 1.080 87 T CA 0.620 62.741 62.100 0.036 0.000 1.203 87 T CB 0.261 69.142 68.868 0.022 0.000 0.893 87 T HN 0.227 8.493 8.240 0.042 0.000 0.404 88 D N 0.549 120.980 120.400 0.053 0.000 2.559 88 D HA 0.045 4.742 4.640 0.095 0.000 0.250 88 D C -1.500 174.863 176.300 0.106 0.000 1.135 88 D CA -1.204 52.843 54.000 0.080 0.000 0.955 88 D CB 1.388 42.222 40.800 0.057 0.000 1.442 88 D HN -0.506 7.886 8.370 0.037 0.000 0.471 89 F N 0.847 120.810 119.950 0.023 0.000 2.418 89 F HA 0.105 4.954 4.527 0.066 -0.282 0.341 89 F C -0.937 174.886 175.800 0.039 0.000 1.120 89 F CA 0.716 58.739 58.000 0.038 0.000 1.232 89 F CB 1.772 40.782 39.000 0.017 0.000 1.175 89 F HN 0.239 8.701 8.300 0.270 0.000 0.569 90 R N 5.251 125.184 120.500 -0.945 0.000 3.015 90 R HA 0.224 4.382 4.340 -0.304 0.000 0.258 90 R C -2.667 173.223 176.300 -0.683 0.000 1.172 90 R CA -1.490 54.276 56.100 -0.556 0.000 1.003 90 R CB 2.722 32.873 30.300 -0.247 0.000 1.326 90 R HN 0.003 7.387 8.270 -1.477 0.000 0.449 91 I N -7.176 113.240 120.570 -0.257 0.000 3.264 91 I HA 0.406 4.530 4.170 -0.077 0.000 0.315 91 I C -0.929 175.150 176.117 -0.063 0.000 1.154 91 I CA -2.181 59.062 61.300 -0.095 0.000 0.962 91 I CB 3.344 41.359 38.000 0.026 0.000 1.265 91 I HN -0.144 7.957 8.210 -0.180 0.000 0.463 92 R N 0.000 120.498 120.500 -0.003 0.000 2.786 92 R HA 0.000 4.297 4.340 -0.071 0.000 0.208 92 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 92 R CB 0.000 30.313 30.300 0.022 0.000 0.687 92 R HN 0.000 8.301 8.270 0.051 0.000 0.535