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 2sxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNTNLIVNY LPQDMTDREL YALFRAIGPI NTCRIMRDYK TGYSYGYAFV DATA SEQUENCE DFTSEMDSQR AIKVLNGITV RNKRLKVSYA RPGGESIK 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 4.323 4.320 0.006 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 S N 1.243 116.950 115.700 0.013 0.000 2.533 2 S HA 0.261 4.900 4.470 0.023 -0.155 0.271 2 S C -1.448 173.167 174.600 0.025 0.000 1.143 2 S CA -0.092 58.121 58.200 0.022 0.000 0.891 2 S CB 1.836 65.051 63.200 0.025 0.000 1.105 2 S HN 0.077 8.394 8.310 0.010 0.000 0.468 3 N N 1.311 120.032 118.700 0.037 0.000 8.521 3 N HA -0.047 4.727 4.740 0.056 0.000 0.060 3 N C -1.526 174.011 175.510 0.046 0.000 0.804 3 N CA 1.071 54.144 53.050 0.039 0.000 1.382 3 N CB 0.430 38.926 38.487 0.014 0.000 1.059 3 N HN 0.512 8.918 8.380 0.043 0.000 1.473 4 T N 1.703 116.304 114.554 0.078 0.000 3.427 4 T HA 0.078 4.474 4.350 0.077 0.000 0.306 4 T C -0.568 174.193 174.700 0.102 0.000 1.733 4 T CA -1.854 60.307 62.100 0.102 0.000 1.599 4 T CB -0.571 68.390 68.868 0.154 0.000 0.964 4 T HN 0.094 8.419 8.240 0.098 -0.026 0.701 5 N N 3.960 122.681 118.700 0.035 0.000 2.225 5 N HA -0.314 4.493 4.740 -0.025 -0.083 0.257 5 N C -1.159 174.395 175.510 0.073 0.000 1.252 5 N CA 1.355 54.403 53.050 -0.003 0.000 0.833 5 N CB 0.321 38.738 38.487 -0.117 0.000 1.068 5 N HN -0.135 8.184 8.380 0.010 0.067 0.468 6 L N -0.647 120.614 121.223 0.063 0.000 2.260 6 L HA 0.559 5.142 4.340 0.121 -0.170 0.265 6 L C -0.324 176.635 176.870 0.148 0.000 1.015 6 L CA -2.243 52.644 54.840 0.078 0.000 0.826 6 L CB 2.765 44.802 42.059 -0.038 0.000 1.373 6 L HN -0.330 7.780 8.230 -0.007 0.115 0.450 7 I N -4.829 115.772 120.570 0.052 0.000 2.478 7 I HA 0.748 5.010 4.170 -0.239 -0.235 0.287 7 I C -1.029 175.010 176.117 -0.129 0.000 1.042 7 I CA -1.966 59.281 61.300 -0.088 0.000 1.067 7 I CB 2.541 40.604 38.000 0.105 0.000 1.233 7 I HN 0.078 8.294 8.210 0.010 0.000 0.431 8 V N 7.345 127.137 119.914 -0.203 0.000 2.383 8 V HA 0.550 4.944 4.120 -0.048 -0.303 0.275 8 V C -0.251 175.813 176.094 -0.050 0.000 1.036 8 V CA -2.459 59.793 62.300 -0.079 0.000 0.889 8 V CB -0.351 31.473 31.823 0.002 0.000 0.985 8 V HN -0.187 7.706 8.190 -0.317 0.107 0.459 9 N N 6.871 125.564 118.700 -0.011 0.000 2.813 9 N HA 0.344 5.101 4.740 0.029 0.000 0.320 9 N C -0.827 174.696 175.510 0.022 0.000 1.315 9 N CA -1.460 51.556 53.050 -0.056 0.000 0.871 9 N CB 1.892 40.219 38.487 -0.266 0.000 1.241 9 N HN -0.528 7.771 8.380 -0.003 0.079 0.602 10 Y N -6.063 114.287 120.300 0.083 0.000 3.689 10 Y HA -0.389 4.197 4.550 0.060 0.000 0.221 10 Y C -1.184 174.754 175.900 0.062 0.000 1.247 10 Y CA 0.700 58.839 58.100 0.064 0.000 1.671 10 Y CB -2.336 36.156 38.460 0.053 0.000 1.521 10 Y HN 0.361 8.496 8.280 -0.240 0.000 0.632 11 L N -3.554 117.777 121.223 0.181 0.000 2.379 11 L HA 0.324 4.735 4.340 0.118 0.000 0.269 11 L C -0.698 176.234 176.870 0.104 0.000 1.084 11 L CA -3.117 51.795 54.840 0.120 0.000 0.802 11 L CB 0.607 42.711 42.059 0.074 0.000 1.175 11 L HN -0.643 7.669 8.230 0.151 0.009 0.448 12 P HA 0.009 4.472 4.420 0.071 0.000 0.245 12 P C -1.249 176.077 177.300 0.044 0.000 1.212 12 P CA 0.570 63.704 63.100 0.058 0.000 0.774 12 P CB 0.371 32.094 31.700 0.039 0.000 0.999 13 Q N -7.420 112.398 119.800 0.031 0.000 2.342 13 Q HA -0.438 3.885 4.340 -0.028 0.000 0.196 13 Q C -1.442 174.547 176.000 -0.017 0.000 0.629 13 Q CA 2.133 57.937 55.803 0.002 0.000 1.365 13 Q CB -1.711 27.049 28.738 0.037 0.000 1.406 13 Q HN 0.187 8.390 8.270 0.036 0.089 0.840 14 D N -6.931 113.463 120.400 -0.010 0.000 2.486 14 D HA 0.019 4.638 4.640 -0.036 0.000 0.243 14 D C 0.016 176.303 176.300 -0.021 0.000 1.146 14 D CA -0.371 53.616 54.000 -0.022 0.000 0.821 14 D CB 0.442 41.233 40.800 -0.016 0.000 1.201 14 D HN -0.123 8.152 8.370 0.004 0.098 0.525 15 M N -1.871 117.722 119.600 -0.012 0.000 2.131 15 M HA -0.145 4.326 4.480 -0.014 0.000 0.283 15 M C -0.917 175.369 176.300 -0.023 0.000 1.225 15 M CA 1.115 56.408 55.300 -0.013 0.000 1.153 15 M CB 0.812 33.413 32.600 0.001 0.000 1.380 15 M HN -0.558 7.731 8.290 -0.002 0.000 0.458 16 T N -6.585 107.953 114.554 -0.026 0.000 2.893 16 T HA 0.206 4.537 4.350 -0.033 0.000 0.293 16 T C -0.133 174.551 174.700 -0.028 0.000 1.027 16 T CA -0.908 61.174 62.100 -0.030 0.000 0.988 16 T CB 3.424 72.273 68.868 -0.032 0.000 1.043 16 T HN -0.205 8.182 8.240 -0.026 -0.163 0.461 17 D N 4.216 124.604 120.400 -0.020 0.000 2.311 17 D HA -0.311 4.342 4.640 0.022 0.000 0.212 17 D C 1.516 177.808 176.300 -0.013 0.000 0.972 17 D CA 3.146 57.145 54.000 -0.001 0.000 0.887 17 D CB -0.169 40.633 40.800 0.003 0.000 0.915 17 D HN 0.541 8.896 8.370 -0.025 0.000 0.497 18 R N -0.759 119.727 120.500 -0.023 0.000 2.061 18 R HA -0.328 4.021 4.340 0.015 0.000 0.230 18 R C 1.982 178.283 176.300 0.002 0.000 1.140 18 R CA 3.676 59.776 56.100 0.000 0.000 0.940 18 R CB -0.074 30.218 30.300 -0.012 0.000 0.839 18 R HN -0.049 8.137 8.270 -0.030 0.066 0.429 19 E N -0.473 119.702 120.200 -0.041 0.000 2.160 19 E HA -0.339 3.977 4.350 -0.058 0.000 0.195 19 E C 2.697 179.190 176.600 -0.178 0.000 0.991 19 E CA 2.547 58.901 56.400 -0.077 0.000 0.810 19 E CB -0.743 28.918 29.700 -0.066 0.000 0.742 19 E HN -0.633 7.705 8.360 -0.037 0.000 0.466 20 L N -0.843 120.243 121.223 -0.228 0.000 2.083 20 L HA -0.343 3.530 4.340 -0.778 0.000 0.209 20 L C 1.854 178.265 176.870 -0.764 0.000 1.083 20 L CA 2.727 57.193 54.840 -0.623 0.000 0.752 20 L CB -0.434 41.420 42.059 -0.342 0.000 0.899 20 L HN -0.626 7.428 8.230 -0.130 0.098 0.433 21 Y N -0.218 119.850 120.300 -0.385 0.000 2.293 21 Y HA -0.399 4.081 4.550 -0.117 0.000 0.291 21 Y C 1.850 177.647 175.900 -0.171 0.000 1.137 21 Y CA 2.225 60.211 58.100 -0.191 0.000 1.202 21 Y CB -0.629 37.789 38.460 -0.070 0.000 0.990 21 Y HN 0.073 8.114 8.280 -0.014 0.230 0.537 22 A N -1.938 120.786 122.820 -0.160 0.000 2.076 22 A HA -0.238 3.990 4.320 -0.154 0.000 0.220 22 A C 0.659 178.122 177.584 -0.202 0.000 1.160 22 A CA 2.552 54.489 52.037 -0.167 0.000 0.653 22 A CB -0.814 18.121 19.000 -0.108 0.000 0.801 22 A HN -0.438 7.509 8.150 -0.110 0.137 0.455 23 L N -4.200 116.841 121.223 -0.303 0.000 2.276 23 L HA -0.009 4.285 4.340 -0.077 0.000 0.194 23 L C 2.210 179.109 176.870 0.049 0.000 1.099 23 L CA 2.413 57.151 54.840 -0.171 0.000 0.800 23 L CB 0.021 41.923 42.059 -0.262 0.000 0.994 23 L HN -0.566 7.212 8.230 -0.462 0.174 0.475 24 F N -2.163 117.821 119.950 0.057 0.000 2.095 24 F HA -0.330 4.373 4.527 0.294 0.000 0.298 24 F C 2.585 178.404 175.800 0.032 0.000 1.104 24 F CA 1.449 59.555 58.000 0.176 0.000 1.232 24 F CB -1.762 37.352 39.000 0.190 0.000 0.987 24 F HN 0.053 7.831 8.300 -0.871 0.000 0.475 25 R N -0.713 119.692 120.500 -0.159 0.000 2.226 25 R HA -0.412 3.684 4.340 -0.407 0.000 0.246 25 R C 0.987 177.176 176.300 -0.184 0.000 1.161 25 R CA 2.704 58.480 56.100 -0.540 0.000 0.997 25 R CB -0.646 28.821 30.300 -1.388 0.000 0.870 25 R HN -0.181 7.814 8.270 -0.281 0.106 0.465 26 A N -2.227 120.546 122.820 -0.079 0.000 2.014 26 A HA 0.057 4.349 4.320 -0.047 0.000 0.210 26 A C 0.910 178.508 177.584 0.025 0.000 1.188 26 A CA 1.535 53.554 52.037 -0.030 0.000 0.731 26 A CB 0.141 19.122 19.000 -0.032 0.000 0.858 26 A HN -0.259 7.676 8.150 -0.057 0.181 0.464 27 I N -2.421 118.204 120.570 0.092 0.000 2.185 27 I HA -0.117 4.055 4.170 0.004 0.000 0.235 27 I C 0.488 176.590 176.117 -0.024 0.000 1.069 27 I CA 1.598 62.925 61.300 0.046 0.000 1.354 27 I CB 0.714 38.778 38.000 0.106 0.000 1.093 27 I HN -0.897 7.297 8.210 0.158 0.111 0.411 28 G N -4.377 104.472 108.800 0.081 0.000 2.498 28 G HA2 0.490 4.417 3.960 -0.055 0.000 0.312 28 G HA3 0.490 4.255 3.960 -0.325 0.000 0.312 28 G C -2.989 172.134 174.900 0.372 0.000 1.230 28 G CA -2.232 42.897 45.100 0.048 0.000 0.968 28 G HN -0.547 7.964 8.290 0.368 0.000 0.481 29 P HA 0.078 4.628 4.420 0.217 0.000 0.237 29 P C -1.107 176.385 177.300 0.320 0.000 1.788 29 P CA -1.245 62.007 63.100 0.253 0.000 1.061 29 P CB -1.500 30.296 31.700 0.161 0.000 1.967 30 I N 3.736 124.537 120.570 0.385 0.000 2.932 30 I HA -0.354 4.100 4.170 0.102 -0.222 0.295 30 I C 1.438 177.662 176.117 0.178 0.000 1.227 30 I CA 0.984 62.416 61.300 0.220 0.000 1.429 30 I CB 0.567 38.710 38.000 0.238 0.000 1.339 30 I HN -0.263 8.167 8.210 0.440 0.044 0.589 31 N N 3.477 122.224 118.700 0.078 0.000 2.294 31 N HA 0.161 4.943 4.740 0.070 0.000 0.186 31 N C -0.223 175.286 175.510 -0.003 0.000 1.107 31 N CA -0.300 52.779 53.050 0.048 0.000 0.884 31 N CB 1.573 40.083 38.487 0.039 0.000 1.030 31 N HN 0.367 8.766 8.380 0.031 0.000 0.482 32 T N 1.401 115.941 114.554 -0.024 0.000 2.977 32 T HA 0.151 4.456 4.350 -0.076 0.000 0.345 32 T C -2.793 171.880 174.700 -0.044 0.000 1.562 32 T CA 0.559 62.630 62.100 -0.050 0.000 1.090 32 T CB 2.652 71.498 68.868 -0.038 0.000 1.383 32 T HN -0.621 7.607 8.240 -0.021 0.000 0.484 33 C N 3.417 122.690 119.300 -0.046 0.000 2.522 33 C HA 0.592 5.217 4.460 0.011 -0.158 0.344 33 C C -1.255 173.738 174.990 0.005 0.000 1.104 33 C CA -1.695 57.321 59.018 -0.003 0.000 1.317 33 C CB 2.852 30.607 27.740 0.024 0.000 1.896 33 C HN 0.403 8.591 8.230 -0.071 0.000 0.443 34 R N 3.305 123.829 120.500 0.040 0.000 2.919 34 R HA 0.483 4.839 4.340 0.017 -0.005 0.260 34 R C -1.849 174.457 176.300 0.011 0.000 1.067 34 R CA -2.688 53.438 56.100 0.043 0.000 1.003 34 R CB 3.802 34.160 30.300 0.096 0.000 1.192 34 R HN 0.548 8.858 8.270 0.067 0.000 0.488 35 I N 0.316 120.876 120.570 -0.015 0.000 2.569 35 I HA 0.059 4.145 4.170 -0.140 0.000 0.296 35 I C -1.134 174.937 176.117 -0.076 0.000 1.028 35 I CA -0.664 60.587 61.300 -0.083 0.000 1.082 35 I CB 2.575 40.528 38.000 -0.078 0.000 1.264 35 I HN 0.284 8.494 8.210 0.001 0.000 0.429 36 M N 5.627 125.148 119.600 -0.130 0.000 2.238 36 M HA 0.281 4.801 4.480 0.068 0.000 0.350 36 M C -1.592 174.625 176.300 -0.138 0.000 1.138 36 M CA -0.410 54.888 55.300 -0.003 0.000 1.040 36 M CB 0.981 33.670 32.600 0.148 0.000 1.639 36 M HN -0.065 8.087 8.290 -0.230 0.000 0.451 37 R N -1.235 119.170 120.500 -0.158 0.000 2.690 37 R HA 0.180 4.080 4.340 -0.733 0.000 0.269 37 R C -2.257 173.948 176.300 -0.158 0.000 1.037 37 R CA -1.257 54.633 56.100 -0.350 0.000 0.877 37 R CB 2.486 32.614 30.300 -0.287 0.000 1.255 37 R HN 0.189 8.443 8.270 -0.025 0.000 0.467 38 D N 0.554 120.884 120.400 -0.117 0.000 2.658 38 D HA -0.223 4.490 4.640 0.121 0.000 0.230 38 D C 0.872 177.183 176.300 0.017 0.000 1.118 38 D CA 1.061 55.087 54.000 0.044 0.000 0.848 38 D CB 1.039 41.895 40.800 0.093 0.000 1.160 38 D HN -0.001 8.153 8.370 -0.205 0.093 0.497 39 Y N 5.301 125.619 120.300 0.031 0.000 2.490 39 Y HA -0.140 4.417 4.550 0.011 0.000 0.281 39 Y C 0.348 176.260 175.900 0.020 0.000 1.174 39 Y CA 1.817 59.930 58.100 0.022 0.000 1.295 39 Y CB 0.573 39.051 38.460 0.031 0.000 1.062 39 Y HN 0.216 8.669 8.280 0.288 0.000 0.522 40 K N -0.793 119.691 120.400 0.140 0.000 2.159 40 K HA 0.050 4.433 4.320 0.106 0.000 0.210 40 K C 0.470 177.093 176.600 0.039 0.000 1.026 40 K CA 1.783 58.126 56.287 0.094 0.000 0.959 40 K CB 0.404 32.958 32.500 0.091 0.000 0.890 40 K HN -0.285 8.139 8.250 0.134 -0.094 0.459 41 T N -1.811 112.763 114.554 0.033 0.000 3.065 41 T HA 0.093 4.427 4.350 -0.028 0.000 0.252 41 T C 0.173 174.839 174.700 -0.057 0.000 1.099 41 T CA -0.374 61.716 62.100 -0.016 0.000 1.063 41 T CB 1.067 69.930 68.868 -0.010 0.000 0.948 41 T HN -0.375 8.178 8.240 0.065 -0.274 0.506 42 G N -0.908 107.868 108.800 -0.041 0.000 2.141 42 G HA2 -0.280 3.814 3.960 -0.138 0.000 0.242 42 G HA3 -0.280 3.611 3.960 -0.116 0.000 0.242 42 G C -1.140 173.738 174.900 -0.037 0.000 0.982 42 G CA -0.130 44.914 45.100 -0.092 0.000 0.662 42 G HN -0.140 8.106 8.290 -0.005 0.041 0.527 43 Y N 3.001 123.245 120.300 -0.093 0.000 2.784 43 Y HA -0.162 4.343 4.550 -0.076 0.000 0.355 43 Y C -0.634 175.155 175.900 -0.185 0.000 1.198 43 Y CA -1.373 56.674 58.100 -0.089 0.000 1.588 43 Y CB -0.903 37.538 38.460 -0.032 0.000 1.220 43 Y HN -0.370 7.930 8.280 0.118 0.051 0.517 44 S N 8.161 123.908 115.700 0.079 0.000 2.632 44 S HA 0.093 4.216 4.470 -0.580 0.000 0.271 44 S C -0.543 173.934 174.600 -0.205 0.000 1.260 44 S CA -0.758 57.285 58.200 -0.263 0.000 1.010 44 S CB 0.971 64.071 63.200 -0.167 0.000 0.965 44 S HN 0.013 8.425 8.310 0.171 0.000 0.534 45 Y N -2.105 118.215 120.300 0.033 0.000 2.563 45 Y HA 0.256 4.786 4.550 -0.032 0.000 0.250 45 Y C -0.216 175.691 175.900 0.013 0.000 1.126 45 Y CA -3.117 54.974 58.100 -0.014 0.000 1.231 45 Y CB 0.195 38.617 38.460 -0.063 0.000 1.288 45 Y HN 0.421 7.974 8.280 -1.213 0.000 0.537 46 G N 0.057 109.043 108.800 0.309 0.000 2.897 46 G HA2 -0.304 3.745 3.960 0.148 0.000 0.436 46 G HA3 -0.304 3.772 3.960 0.195 0.000 0.436 46 G C -2.094 173.023 174.900 0.360 0.000 1.079 46 G CA -0.216 45.030 45.100 0.244 0.000 1.090 46 G HN -0.114 8.221 8.290 0.077 0.000 0.480 47 Y N 0.945 121.301 120.300 0.093 0.000 2.258 47 Y HA -0.013 4.718 4.550 -0.076 -0.227 0.325 47 Y C -3.198 172.652 175.900 -0.084 0.000 1.416 47 Y CA -0.019 58.080 58.100 -0.001 0.000 1.474 47 Y CB 0.600 39.080 38.460 0.033 0.000 1.265 47 Y HN -0.451 7.918 8.280 0.148 0.000 0.441 48 A N 4.781 127.051 122.820 -0.916 0.000 2.535 48 A HA 0.390 4.298 4.320 -0.824 -0.082 0.296 48 A C -3.309 173.682 177.584 -0.990 0.000 1.248 48 A CA -0.881 50.664 52.037 -0.820 0.000 0.686 48 A CB 3.283 22.105 19.000 -0.298 0.000 1.315 48 A HN 0.448 8.043 8.150 -0.764 0.097 0.460 49 F N -2.784 116.975 119.950 -0.319 0.000 2.477 49 F HA 0.672 5.250 4.527 -0.263 -0.208 0.335 49 F C -1.241 174.455 175.800 -0.173 0.000 1.130 49 F CA -2.074 55.786 58.000 -0.232 0.000 0.948 49 F CB 3.421 42.332 39.000 -0.148 0.000 1.154 49 F HN 0.059 8.246 8.300 -0.189 0.000 0.439 50 V N 4.875 124.789 119.914 0.000 0.000 2.419 50 V HA 0.281 4.347 4.120 -0.090 0.000 0.287 50 V C -1.495 174.410 176.094 -0.315 0.000 1.017 50 V CA -0.988 61.205 62.300 -0.178 0.000 0.844 50 V CB 2.867 34.489 31.823 -0.335 0.000 1.011 50 V HN 0.369 8.455 8.190 0.022 0.117 0.429 51 D N 6.861 127.119 120.400 -0.236 0.000 2.175 51 D HA 0.353 4.902 4.640 -0.151 0.000 0.248 51 D C -0.770 175.367 176.300 -0.272 0.000 1.047 51 D CA -1.295 52.590 54.000 -0.192 0.000 0.883 51 D CB 2.939 43.695 40.800 -0.073 0.000 1.180 51 D HN -0.228 8.051 8.370 -0.151 0.000 0.438 52 F N 2.098 122.061 119.950 0.022 0.000 2.731 52 F HA 0.051 4.612 4.527 0.055 0.000 0.298 52 F C -0.245 175.579 175.800 0.041 0.000 1.106 52 F CA 0.699 58.719 58.000 0.033 0.000 1.329 52 F CB 0.615 39.622 39.000 0.012 0.000 1.100 52 F HN 0.122 8.487 8.300 0.108 0.000 0.592 53 T N -1.518 113.147 114.554 0.184 0.000 4.107 53 T HA -0.346 4.171 4.350 0.091 -0.112 0.332 53 T C -0.562 174.213 174.700 0.126 0.000 0.795 53 T CA 1.626 63.798 62.100 0.121 0.000 1.900 53 T CB -0.903 68.020 68.868 0.092 0.000 1.940 53 T HN -0.352 8.230 8.240 0.146 -0.255 0.832 54 S N -1.035 114.761 115.700 0.159 0.000 2.566 54 S HA -0.032 4.485 4.470 0.078 0.000 0.234 54 S C -0.046 174.599 174.600 0.076 0.000 1.075 54 S CA 0.949 59.208 58.200 0.099 0.000 0.926 54 S CB 1.151 64.394 63.200 0.072 0.000 0.811 54 S HN -0.436 7.956 8.310 0.226 0.054 0.518 55 E N -1.127 119.134 120.200 0.102 0.000 3.370 55 E HA -0.278 4.140 4.350 0.113 0.000 0.291 55 E C -1.461 175.169 176.600 0.050 0.000 0.916 55 E CA 1.811 58.260 56.400 0.083 0.000 0.981 55 E CB -0.671 29.064 29.700 0.059 0.000 1.498 55 E HN -0.062 8.388 8.360 0.150 0.000 0.452 56 M N -5.781 113.839 119.600 0.032 0.000 1.921 56 M HA 0.056 4.544 4.480 0.013 0.000 0.174 56 M C 0.436 176.720 176.300 -0.026 0.000 1.839 56 M CA 1.691 56.995 55.300 0.007 0.000 0.912 56 M CB 0.785 33.387 32.600 0.002 0.000 1.551 56 M HN -0.457 7.785 8.290 0.033 0.067 0.619 57 D N 0.830 121.199 120.400 -0.051 0.000 2.182 57 D HA -0.219 4.369 4.640 -0.087 0.000 0.201 57 D C 1.561 177.726 176.300 -0.225 0.000 0.986 57 D CA 3.937 57.871 54.000 -0.109 0.000 0.847 57 D CB -0.548 40.190 40.800 -0.103 0.000 0.942 57 D HN 0.419 8.770 8.370 -0.031 0.000 0.467 58 S N -0.965 114.587 115.700 -0.247 0.000 2.348 58 S HA -0.339 3.408 4.470 -1.206 0.000 0.221 58 S C 1.780 176.253 174.600 -0.211 0.000 1.033 58 S CA 2.983 60.894 58.200 -0.482 0.000 1.010 58 S CB -0.280 62.907 63.200 -0.020 0.000 0.891 58 S HN -0.121 8.100 8.310 -0.120 0.017 0.442 59 Q N 1.082 120.890 119.800 0.014 0.000 2.133 59 Q HA -0.442 4.101 4.340 0.338 0.000 0.208 59 Q C 2.369 178.405 176.000 0.060 0.000 0.991 59 Q CA 3.012 58.916 55.803 0.169 0.000 0.867 59 Q CB -0.571 28.272 28.738 0.176 0.000 0.911 59 Q HN 0.097 8.387 8.270 0.032 0.000 0.417 60 R N -0.661 119.824 120.500 -0.025 0.000 2.073 60 R HA -0.410 3.931 4.340 0.001 0.000 0.234 60 R C 2.059 178.311 176.300 -0.081 0.000 1.134 60 R CA 3.243 59.319 56.100 -0.040 0.000 0.952 60 R CB -0.147 30.118 30.300 -0.059 0.000 0.850 60 R HN -0.469 7.771 8.270 -0.047 0.003 0.433 61 A N -1.454 121.253 122.820 -0.188 0.000 2.125 61 A HA -0.177 4.064 4.320 -0.131 0.000 0.219 61 A C 2.444 179.954 177.584 -0.123 0.000 1.156 61 A CA 2.534 54.443 52.037 -0.214 0.000 0.671 61 A CB -0.938 17.752 19.000 -0.516 0.000 0.794 61 A HN -0.191 7.729 8.150 -0.258 0.075 0.459 62 I N -1.726 118.782 120.570 -0.103 0.000 2.406 62 I HA -0.443 3.665 4.170 -0.103 0.000 0.249 62 I C 1.756 177.827 176.117 -0.076 0.000 1.122 62 I CA 3.275 64.504 61.300 -0.117 0.000 1.431 62 I CB 0.025 37.876 38.000 -0.249 0.000 1.087 62 I HN 0.030 7.977 8.210 -0.101 0.203 0.424 63 K N -0.427 119.967 120.400 -0.010 0.000 2.296 63 K HA -0.203 4.135 4.320 0.030 0.000 0.200 63 K C 0.996 177.603 176.600 0.012 0.000 1.048 63 K CA 2.751 59.052 56.287 0.023 0.000 0.966 63 K CB 0.031 32.560 32.500 0.049 0.000 0.754 63 K HN -0.552 7.598 8.250 0.002 0.101 0.466 64 V N -1.833 118.081 119.914 0.000 0.000 2.423 64 V HA -0.162 3.968 4.120 0.017 0.000 0.233 64 V C 0.953 177.064 176.094 0.028 0.000 1.067 64 V CA 1.474 63.781 62.300 0.012 0.000 1.073 64 V CB 0.692 32.516 31.823 0.002 0.000 0.715 64 V HN -0.576 7.475 8.190 -0.017 0.129 0.485 65 L N -3.143 118.101 121.223 0.035 0.000 2.151 65 L HA -0.370 4.037 4.340 0.112 0.000 0.215 65 L C 0.026 176.941 176.870 0.074 0.000 1.084 65 L CA 1.224 56.112 54.840 0.081 0.000 0.764 65 L CB -0.321 41.792 42.059 0.089 0.000 0.891 65 L HN -0.486 7.752 8.230 0.014 0.000 0.435 66 N N -1.877 116.846 118.700 0.038 0.000 2.355 66 N HA -0.357 4.508 4.740 0.057 -0.091 0.282 66 N C 0.182 175.744 175.510 0.086 0.000 1.374 66 N CA 1.344 54.425 53.050 0.052 0.000 0.929 66 N CB -0.501 38.000 38.487 0.023 0.000 1.278 66 N HN -0.861 7.493 8.380 0.012 0.033 0.491 67 G N 5.993 114.872 108.800 0.132 0.000 2.545 67 G HA2 -0.319 3.867 3.960 0.114 0.000 0.279 67 G HA3 -0.319 3.685 3.960 0.073 0.000 0.279 67 G C -1.021 173.914 174.900 0.058 0.000 1.131 67 G CA 0.123 45.282 45.100 0.097 0.000 1.100 67 G HN 0.067 8.377 8.290 0.167 0.081 0.525 68 I N -3.230 117.390 120.570 0.083 0.000 6.622 68 I HA 0.221 4.423 4.170 0.052 0.000 0.221 68 I C -2.389 173.749 176.117 0.036 0.000 0.836 68 I CA -0.394 60.946 61.300 0.068 0.000 1.756 68 I CB 0.783 38.849 38.000 0.110 0.000 1.344 68 I HN -0.670 7.613 8.210 0.121 0.000 0.460 69 T N -0.908 113.671 114.554 0.042 0.000 3.578 69 T HA 0.341 4.976 4.350 -0.002 -0.286 0.343 69 T C -0.623 174.090 174.700 0.021 0.000 1.126 69 T CA -0.425 61.684 62.100 0.015 0.000 1.092 69 T CB 2.375 71.245 68.868 0.004 0.000 1.160 69 T HN -0.309 7.968 8.240 0.062 0.000 0.469 70 V N 6.636 126.561 119.914 0.018 0.000 2.838 70 V HA 0.141 4.269 4.120 0.014 0.000 0.356 70 V C -0.963 175.134 176.094 0.005 0.000 1.302 70 V CA -2.325 59.986 62.300 0.018 0.000 1.495 70 V CB -0.973 30.871 31.823 0.034 0.000 1.505 70 V HN 0.255 8.321 8.190 0.011 0.130 0.574 71 R N 1.573 122.073 120.500 -0.001 0.000 3.932 71 R HA -0.407 3.929 4.340 -0.005 0.000 0.318 71 R C -0.515 175.782 176.300 -0.004 0.000 1.219 71 R CA 0.886 56.983 56.100 -0.004 0.000 0.889 71 R CB -1.440 28.857 30.300 -0.005 0.000 1.309 71 R HN 0.049 8.253 8.270 -0.000 0.067 0.537 72 N N -4.932 113.765 118.700 -0.006 0.000 2.251 72 N HA -0.080 4.654 4.740 -0.010 0.000 0.323 72 N C -1.473 174.026 175.510 -0.018 0.000 0.966 72 N CA 0.536 53.581 53.050 -0.008 0.000 0.656 72 N CB 1.022 39.509 38.487 0.000 0.000 2.147 72 N HN -0.049 8.270 8.380 -0.006 0.058 0.877 73 K N -1.391 118.998 120.400 -0.019 0.000 1.857 73 K HA 0.267 4.540 4.320 -0.078 0.000 0.252 73 K C -1.869 174.686 176.600 -0.074 0.000 0.924 73 K CA -1.247 55.007 56.287 -0.054 0.000 0.788 73 K CB 2.266 34.753 32.500 -0.021 0.000 1.861 73 K HN -0.493 7.754 8.250 -0.006 0.000 0.658 74 R N -0.839 119.574 120.500 -0.145 0.000 2.575 74 R HA 0.182 4.540 4.340 -0.029 -0.036 0.292 74 R C -0.728 175.588 176.300 0.028 0.000 1.246 74 R CA -0.890 55.143 56.100 -0.112 0.000 0.973 74 R CB 0.939 31.109 30.300 -0.217 0.000 1.187 74 R HN 0.281 8.416 8.270 -0.226 0.000 0.478 75 L N 3.485 124.805 121.223 0.162 0.000 2.473 75 L HA -0.021 4.703 4.340 0.347 -0.175 0.280 75 L C -0.046 177.056 176.870 0.387 0.000 1.266 75 L CA 0.353 55.367 54.840 0.290 0.000 0.824 75 L CB 0.123 42.326 42.059 0.240 0.000 1.091 75 L HN 0.307 8.607 8.230 0.116 0.000 0.534 76 K N -2.489 118.092 120.400 0.302 0.000 2.400 76 K HA 0.249 4.797 4.320 0.248 -0.079 0.246 76 K C -2.509 174.124 176.600 0.054 0.000 0.995 76 K CA -0.958 55.445 56.287 0.193 0.000 0.840 76 K CB 3.452 35.947 32.500 -0.009 0.000 1.293 76 K HN -0.180 8.261 8.250 0.221 -0.058 0.445 77 V N 1.860 121.772 119.914 -0.003 0.000 2.653 77 V HA 0.495 4.759 4.120 -0.089 -0.198 0.298 77 V C -2.284 173.707 176.094 -0.171 0.000 1.097 77 V CA -1.414 60.835 62.300 -0.084 0.000 0.908 77 V CB 1.364 33.137 31.823 -0.083 0.000 1.024 77 V HN 0.272 8.468 8.190 0.011 0.000 0.435 78 S N 5.924 121.515 115.700 -0.181 0.000 2.709 78 S HA 0.321 4.487 4.470 -0.507 0.000 0.302 78 S C -0.118 174.303 174.600 -0.298 0.000 1.127 78 S CA -1.988 56.040 58.200 -0.287 0.000 0.905 78 S CB 2.871 66.036 63.200 -0.058 0.000 1.151 78 S HN -0.095 8.149 8.310 -0.111 0.000 0.510 79 Y N 0.603 120.952 120.300 0.081 0.000 3.007 79 Y HA -0.174 4.432 4.550 0.093 0.000 0.390 79 Y C -0.938 175.025 175.900 0.104 0.000 1.065 79 Y CA -1.235 56.917 58.100 0.086 0.000 1.845 79 Y CB -1.836 36.662 38.460 0.063 0.000 1.828 79 Y HN 0.258 8.431 8.280 -0.178 0.000 0.458 80 A N -1.677 121.276 122.820 0.222 0.000 2.303 80 A HA -0.294 4.255 4.320 0.382 0.000 0.286 80 A C -1.767 175.958 177.584 0.234 0.000 1.429 80 A CA 0.694 52.904 52.037 0.288 0.000 0.738 80 A CB -0.953 18.195 19.000 0.246 0.000 1.149 80 A HN -0.343 7.789 8.150 0.150 0.108 0.364 81 R N -4.239 116.380 120.500 0.198 0.000 2.570 81 R HA 0.277 4.692 4.340 0.125 0.000 0.246 81 R C -2.584 173.764 176.300 0.079 0.000 1.417 81 R CA -2.020 54.161 56.100 0.136 0.000 1.525 81 R CB 0.008 30.393 30.300 0.141 0.000 1.403 81 R HN -0.305 8.080 8.270 0.192 0.000 0.754 82 P HA 0.106 4.493 4.420 -0.055 0.000 0.276 82 P C -0.166 177.092 177.300 -0.071 0.000 1.252 82 P CA -0.416 62.651 63.100 -0.055 0.000 0.802 82 P CB 0.793 32.381 31.700 -0.187 0.000 1.035 83 G N -1.341 107.395 108.800 -0.106 0.000 2.386 83 G HA2 -0.377 3.528 3.960 -0.092 0.000 0.295 83 G HA3 -0.377 3.521 3.960 -0.104 0.000 0.295 83 G C -0.239 174.634 174.900 -0.044 0.000 0.979 83 G CA 0.514 45.561 45.100 -0.089 0.000 1.193 83 G HN 0.353 8.563 8.290 -0.133 0.000 0.508 84 G N -1.173 107.610 108.800 -0.028 0.000 2.359 84 G HA2 -0.457 3.502 3.960 -0.002 0.000 0.298 84 G HA3 -0.457 3.496 3.960 -0.012 0.000 0.298 84 G C -0.443 174.460 174.900 0.005 0.000 1.030 84 G CA -0.192 44.903 45.100 -0.009 0.000 1.149 84 G HN -0.102 8.169 8.290 -0.032 0.000 0.512 85 E N 0.116 120.328 120.200 0.020 0.000 3.730 85 E HA -0.530 3.836 4.350 0.060 0.020 0.210 85 E C -0.106 176.512 176.600 0.030 0.000 2.009 85 E CA 0.854 57.278 56.400 0.039 0.000 0.925 85 E CB -0.291 29.430 29.700 0.037 0.000 0.994 85 E HN -0.506 7.867 8.360 0.021 0.000 0.339 86 S N 0.658 116.382 115.700 0.040 0.000 3.486 86 S HA -0.505 3.989 4.470 0.041 0.000 0.371 86 S C -1.102 173.504 174.600 0.011 0.000 1.001 86 S CA 1.161 59.382 58.200 0.035 0.000 1.164 86 S CB -0.507 62.718 63.200 0.043 0.000 0.911 86 S HN 0.541 8.884 8.310 0.055 0.000 0.472 87 I N -3.165 117.403 120.570 -0.004 0.000 8.749 87 I HA -0.347 3.926 4.170 -0.023 -0.116 0.126 87 I C -2.199 173.915 176.117 -0.006 0.000 1.862 87 I CA 1.607 62.900 61.300 -0.012 0.000 2.037 87 I CB 0.266 38.260 38.000 -0.011 0.000 3.889 87 I HN -0.206 7.991 8.210 -0.010 0.007 0.169 88 K N 0.000 120.395 120.400 -0.009 0.000 2.780 88 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 88 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 88 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 88 K HN 0.000 8.241 8.250 -0.015 0.000 0.543