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 1z2k_7_A DATA FIRST_RESID 2 DATA SEQUENCE CPDSSEEVVG VSGKPVQLRP SNIQTKDVSV QWKKTEQGSH RKIEILNWYN DATA SEQUENCE DGPSWSNVSF SDIYGFDYGD FALSIKSAKL QDSGHYLLEI TNTGGKVCNK DATA SEQUENCE NFQLLILD 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 2 C HA 0.000 4.455 4.460 -0.009 0.000 0.325 2 C C 0.000 174.984 174.990 -0.010 0.000 1.270 2 C CA 0.000 59.019 59.018 0.001 0.000 1.963 2 C CB 0.000 27.749 27.740 0.015 0.000 2.134 3 P HA 0.056 4.469 4.420 -0.011 0.000 0.275 3 P C -1.618 175.664 177.300 -0.029 0.000 1.270 3 P CA -0.591 62.501 63.100 -0.013 0.000 0.791 3 P CB 0.067 31.762 31.700 -0.008 0.000 1.089 4 D N -1.773 118.610 120.400 -0.029 0.000 2.551 4 D HA -0.281 4.329 4.640 -0.050 0.000 0.248 4 D C -0.756 175.509 176.300 -0.059 0.000 1.238 4 D CA 0.784 54.758 54.000 -0.043 0.000 1.236 4 D CB -1.445 39.337 40.800 -0.031 0.000 1.133 4 D HN 0.101 8.459 8.370 -0.021 0.000 0.504 5 S N 3.382 119.028 115.700 -0.090 0.000 2.404 5 S HA 0.219 4.646 4.470 -0.073 0.000 0.309 5 S C -1.803 172.652 174.600 -0.242 0.000 1.076 5 S CA -0.090 58.036 58.200 -0.123 0.000 1.095 5 S CB 0.427 63.563 63.200 -0.106 0.000 0.972 5 S HN 0.305 8.536 8.310 -0.093 0.023 0.484 6 S N 4.466 120.062 115.700 -0.174 0.000 2.677 6 S HA 0.741 5.203 4.470 -0.360 -0.207 0.283 6 S C -1.555 172.988 174.600 -0.095 0.000 1.159 6 S CA -0.499 57.583 58.200 -0.198 0.000 1.001 6 S CB 1.873 65.004 63.200 -0.114 0.000 1.032 6 S HN 0.042 8.292 8.310 -0.100 0.000 0.487 7 E N 5.790 125.947 120.200 -0.071 0.000 2.413 7 E HA 0.345 4.705 4.350 0.017 0.000 0.277 7 E C -2.385 174.253 176.600 0.064 0.000 0.958 7 E CA -1.350 55.071 56.400 0.035 0.000 0.779 7 E CB 3.526 33.291 29.700 0.108 0.000 1.278 7 E HN 0.149 8.408 8.360 -0.167 0.000 0.456 8 E N 3.618 123.848 120.200 0.050 0.000 2.149 8 E HA 0.362 4.886 4.350 0.055 -0.141 0.255 8 E C -0.765 175.855 176.600 0.033 0.000 0.888 8 E CA -1.175 55.251 56.400 0.044 0.000 0.742 8 E CB 1.301 31.019 29.700 0.030 0.000 1.164 8 E HN 0.265 8.648 8.360 0.038 0.000 0.422 9 V N 2.822 122.751 119.914 0.025 0.000 2.567 9 V HA 0.362 4.487 4.120 0.008 0.000 0.289 9 V C -2.081 174.010 176.094 -0.004 0.000 1.049 9 V CA -0.780 61.521 62.300 0.002 0.000 0.969 9 V CB 1.352 33.160 31.823 -0.025 0.000 0.995 9 V HN -0.059 8.149 8.190 0.031 0.000 0.471 10 V N 5.305 125.219 119.914 0.000 0.000 2.715 10 V HA 0.821 5.144 4.120 0.008 -0.199 0.310 10 V C -1.023 175.075 176.094 0.007 0.000 1.054 10 V CA -3.039 59.264 62.300 0.006 0.000 0.928 10 V CB 3.251 35.080 31.823 0.010 0.000 1.007 10 V HN 0.113 8.303 8.190 0.001 0.000 0.437 11 G N 5.085 113.894 108.800 0.015 0.000 2.684 11 G HA2 0.356 4.327 3.960 0.017 0.000 0.290 11 G HA3 0.356 4.330 3.960 0.023 0.000 0.290 11 G C -3.382 171.535 174.900 0.030 0.000 1.425 11 G CA -0.532 44.581 45.100 0.021 0.000 0.822 11 G HN -0.318 7.983 8.290 0.019 0.000 0.482 12 V N -0.241 119.692 119.914 0.032 0.000 2.568 12 V HA 0.255 4.534 4.120 0.040 -0.135 0.276 12 V C -0.935 175.182 176.094 0.038 0.000 1.002 12 V CA -0.750 61.571 62.300 0.035 0.000 0.879 12 V CB 2.122 33.961 31.823 0.027 0.000 1.040 12 V HN 0.178 8.386 8.190 0.029 0.000 0.457 13 S N 9.169 124.899 115.700 0.050 0.000 3.275 13 S HA -0.313 4.311 4.470 0.061 -0.117 0.385 13 S C -0.595 174.031 174.600 0.043 0.000 0.887 13 S CA 1.114 59.344 58.200 0.051 0.000 1.346 13 S CB -0.762 62.464 63.200 0.044 0.000 0.955 13 S HN 0.282 8.626 8.310 0.058 0.000 0.587 14 G N 1.735 110.563 108.800 0.047 0.000 2.508 14 G HA2 -0.234 3.752 3.960 0.043 0.000 0.232 14 G HA3 -0.234 3.746 3.960 0.033 0.000 0.232 14 G C -1.587 173.337 174.900 0.040 0.000 1.450 14 G CA -0.148 44.977 45.100 0.041 0.000 0.923 14 G HN 0.012 8.336 8.290 0.056 0.000 0.559 15 K N 0.113 120.545 120.400 0.053 0.000 3.109 15 K HA 0.470 4.810 4.320 0.032 0.000 0.214 15 K C -2.416 174.218 176.600 0.058 0.000 1.196 15 K CA -4.107 52.209 56.287 0.048 0.000 1.115 15 K CB -0.610 31.923 32.500 0.055 0.000 1.103 15 K HN 0.128 8.417 8.250 0.065 0.000 0.467 16 P HA 0.037 4.714 4.420 0.092 -0.202 0.269 16 P C -1.198 176.121 177.300 0.032 0.000 1.252 16 P CA -0.670 62.465 63.100 0.060 0.000 0.780 16 P CB -0.138 31.590 31.700 0.046 0.000 0.829 17 V N 3.941 123.872 119.914 0.029 0.000 3.074 17 V HA 0.302 4.405 4.120 -0.029 0.000 0.314 17 V C -2.199 173.860 176.094 -0.059 0.000 1.117 17 V CA -3.277 59.007 62.300 -0.026 0.000 1.014 17 V CB 4.973 36.764 31.823 -0.054 0.000 1.057 17 V HN -0.260 7.969 8.190 0.067 0.000 0.438 18 Q N 3.933 123.670 119.800 -0.104 0.000 2.372 18 Q HA 0.104 4.358 4.340 -0.144 0.000 0.259 18 Q C -1.405 174.445 176.000 -0.250 0.000 0.993 18 Q CA -0.669 55.042 55.803 -0.153 0.000 0.854 18 Q CB 0.921 29.584 28.738 -0.124 0.000 1.231 18 Q HN 0.246 8.459 8.270 -0.095 0.000 0.462 19 L N 8.108 129.126 121.223 -0.343 0.000 2.255 19 L HA 0.277 4.246 4.340 -0.620 0.000 0.289 19 L C -1.775 174.822 176.870 -0.455 0.000 1.046 19 L CA -0.435 54.081 54.840 -0.542 0.000 0.816 19 L CB 1.408 43.067 42.059 -0.666 0.000 1.197 19 L HN 1.214 9.159 8.230 -0.302 0.104 0.427 20 R N 5.196 125.489 120.500 -0.344 0.000 2.545 20 R HA 0.431 4.674 4.340 -0.308 -0.088 0.289 20 R C -2.708 173.525 176.300 -0.113 0.000 1.327 20 R CA -2.828 53.125 56.100 -0.245 0.000 1.040 20 R CB 1.444 31.623 30.300 -0.203 0.000 1.176 20 R HN 0.180 8.255 8.270 -0.324 0.000 0.518 21 P HA 0.063 4.531 4.420 0.080 0.000 0.271 21 P C -1.968 175.365 177.300 0.056 0.000 1.216 21 P CA -0.200 62.929 63.100 0.047 0.000 0.776 21 P CB 0.576 32.310 31.700 0.056 0.000 0.881 22 S N 1.323 117.051 115.700 0.046 0.000 2.607 22 S HA 0.151 4.630 4.470 0.015 0.000 0.273 22 S C -0.908 173.704 174.600 0.020 0.000 1.148 22 S CA -0.904 57.305 58.200 0.015 0.000 0.833 22 S CB 3.190 66.374 63.200 -0.027 0.000 1.130 22 S HN 0.131 8.470 8.310 0.049 0.000 0.470 23 N N -1.580 117.119 118.700 -0.002 0.000 3.158 23 N HA -0.164 4.567 4.740 -0.016 0.000 0.245 23 N C -1.446 174.073 175.510 0.014 0.000 1.123 23 N CA 0.798 53.848 53.050 -0.000 0.000 0.791 23 N CB -1.746 36.744 38.487 0.006 0.000 1.117 23 N HN 0.165 8.527 8.380 -0.029 0.000 0.545 24 I N -4.496 116.082 120.570 0.014 0.000 4.248 24 I HA 0.351 4.557 4.170 0.060 0.000 0.223 24 I C -0.598 175.519 176.117 -0.001 0.000 1.538 24 I CA -0.775 60.549 61.300 0.040 0.000 0.932 24 I CB 1.059 39.118 38.000 0.099 0.000 1.749 24 I HN -0.538 7.664 8.210 -0.012 0.000 0.762 25 Q N -2.780 117.022 119.800 0.002 0.000 1.719 25 Q HA -0.018 4.304 4.340 -0.030 0.000 0.171 25 Q C -1.589 174.405 176.000 -0.009 0.000 0.727 25 Q CA -0.176 55.621 55.803 -0.010 0.000 0.786 25 Q CB 1.370 30.114 28.738 0.010 0.000 1.209 25 Q HN 0.336 8.626 8.270 0.034 0.000 0.383 26 T N -0.982 113.574 114.554 0.003 0.000 0.673 26 T HA -0.268 4.129 4.350 0.078 0.000 0.759 26 T C -1.211 173.527 174.700 0.062 0.000 0.990 26 T CA 1.395 63.510 62.100 0.025 0.000 4.006 26 T CB -0.214 68.630 68.868 -0.040 0.000 2.263 26 T HN -0.183 8.072 8.240 0.024 0.000 0.391 27 K N 4.539 124.998 120.400 0.099 0.000 2.896 27 K HA 0.176 4.540 4.320 0.073 0.000 0.228 27 K C -1.238 175.426 176.600 0.106 0.000 1.151 27 K CA -1.237 55.102 56.287 0.086 0.000 1.035 27 K CB 0.360 32.901 32.500 0.068 0.000 1.263 27 K HN -0.078 8.253 8.250 0.135 0.000 0.574 28 D N -0.344 120.129 120.400 0.121 0.000 2.697 28 D HA -0.309 4.422 4.640 0.152 0.000 0.235 28 D C -0.654 175.740 176.300 0.157 0.000 1.167 28 D CA 0.842 54.922 54.000 0.133 0.000 0.656 28 D CB -0.042 40.814 40.800 0.093 0.000 1.025 28 D HN -0.003 8.438 8.370 0.118 0.000 0.419 29 V N -1.739 118.303 119.914 0.213 0.000 2.975 29 V HA 0.299 4.679 4.120 0.162 -0.164 0.318 29 V C -1.888 174.396 176.094 0.317 0.000 1.077 29 V CA -2.340 60.092 62.300 0.219 0.000 1.000 29 V CB 3.053 35.009 31.823 0.222 0.000 1.066 29 V HN -0.645 7.693 8.190 0.237 -0.006 0.452 30 S N 2.112 117.960 115.700 0.248 0.000 2.526 30 S HA 0.519 5.395 4.470 0.648 -0.017 0.293 30 S C -1.822 172.885 174.600 0.179 0.000 1.092 30 S CA -1.452 56.960 58.200 0.354 0.000 0.980 30 S CB 2.510 65.868 63.200 0.263 0.000 1.048 30 S HN 0.219 8.623 8.310 0.156 0.000 0.483 31 V N 3.626 123.682 119.914 0.236 0.000 2.347 31 V HA 0.192 4.199 4.120 -0.190 0.000 0.280 31 V C -2.027 174.133 176.094 0.111 0.000 1.021 31 V CA -0.744 61.518 62.300 -0.062 0.000 0.847 31 V CB 0.968 32.556 31.823 -0.393 0.000 0.990 31 V HN 0.193 8.674 8.190 0.642 0.094 0.444 32 Q N 8.862 128.730 119.800 0.113 0.000 2.347 32 Q HA 0.761 5.433 4.340 0.258 -0.177 0.271 32 Q C -2.193 173.983 176.000 0.293 0.000 1.064 32 Q CA -1.720 54.203 55.803 0.200 0.000 0.800 32 Q CB 4.551 33.352 28.738 0.104 0.000 1.304 32 Q HN 0.098 8.390 8.270 0.037 0.000 0.438 33 W N 4.546 125.823 121.300 -0.038 0.000 2.884 33 W HA 0.809 5.623 4.660 -0.031 -0.173 0.336 33 W C -2.537 173.946 176.519 -0.061 0.000 1.038 33 W CA -2.636 54.686 57.345 -0.039 0.000 1.247 33 W CB 2.008 31.454 29.460 -0.022 0.000 1.351 33 W HN 0.060 8.388 8.180 0.246 0.000 0.446 34 K N 4.768 125.149 120.400 -0.030 0.000 2.139 34 K HA 0.696 5.020 4.320 -0.316 -0.193 0.243 34 K C -1.532 174.973 176.600 -0.158 0.000 0.983 34 K CA -1.705 54.482 56.287 -0.166 0.000 0.890 34 K CB 3.305 35.762 32.500 -0.071 0.000 1.090 34 K HN -0.253 8.038 8.250 0.068 0.000 0.445 35 K N -0.483 119.789 120.400 -0.213 0.000 2.533 35 K HA 0.764 5.263 4.320 -0.036 -0.201 0.272 35 K C -1.368 175.211 176.600 -0.036 0.000 0.985 35 K CA -1.623 54.567 56.287 -0.161 0.000 0.876 35 K CB 4.301 36.466 32.500 -0.558 0.000 1.452 35 K HN 0.160 8.283 8.250 -0.213 0.000 0.439 36 T N 3.461 118.069 114.554 0.090 0.000 2.842 36 T HA 0.244 4.632 4.350 0.063 0.000 0.308 36 T C -1.718 173.072 174.700 0.150 0.000 1.041 36 T CA 0.230 62.395 62.100 0.109 0.000 0.964 36 T CB 0.735 69.685 68.868 0.137 0.000 0.972 36 T HN 0.053 8.399 8.240 0.177 0.000 0.460 37 E N 6.486 126.760 120.200 0.123 0.000 2.042 37 E HA 0.316 4.977 4.350 0.214 -0.182 0.260 37 E C -0.821 175.887 176.600 0.180 0.000 0.975 37 E CA -1.643 54.863 56.400 0.177 0.000 0.799 37 E CB -0.048 29.739 29.700 0.145 0.000 1.131 37 E HN 0.056 8.465 8.360 0.081 0.000 0.423 38 Q N 4.447 124.336 119.800 0.149 0.000 2.165 38 Q HA -0.079 4.312 4.340 0.084 0.000 0.197 38 Q C 1.083 177.121 176.000 0.064 0.000 0.952 38 Q CA 1.617 57.477 55.803 0.095 0.000 0.848 38 Q CB 0.958 29.737 28.738 0.068 0.000 0.931 38 Q HN -0.055 8.307 8.270 0.153 0.000 0.470 39 G N 0.594 109.444 108.800 0.082 0.000 2.279 39 G HA2 -0.290 3.662 3.960 -0.013 0.000 0.285 39 G HA3 -0.290 3.706 3.960 0.059 0.000 0.285 39 G C -0.793 173.972 174.900 -0.225 0.000 0.910 39 G CA 0.865 45.967 45.100 0.003 0.000 1.477 39 G HN 0.175 8.539 8.290 0.123 0.000 0.385 40 S N 0.747 116.318 115.700 -0.215 0.000 3.521 40 S HA -0.482 3.879 4.470 -0.180 0.000 0.362 40 S C -0.906 173.359 174.600 -0.558 0.000 1.044 40 S CA 1.279 59.274 58.200 -0.341 0.000 1.091 40 S CB -0.999 61.974 63.200 -0.377 0.000 0.908 40 S HN -0.052 8.192 8.310 -0.109 0.000 0.473 41 H N -0.707 118.378 119.070 0.026 0.000 4.181 41 H HA 0.431 4.995 4.556 0.013 0.000 0.406 41 H C -1.308 174.029 175.328 0.015 0.000 1.526 41 H CA -0.477 55.585 56.048 0.023 0.000 1.012 41 H CB 2.395 32.181 29.762 0.041 0.000 1.221 41 H HN -0.088 8.024 8.280 -0.050 0.138 0.765 42 R N -2.493 118.109 120.500 0.171 0.000 2.909 42 R HA 0.338 4.683 4.340 0.068 0.036 0.262 42 R C -1.941 174.392 176.300 0.055 0.000 1.095 42 R CA -1.144 55.002 56.100 0.077 0.000 0.965 42 R CB 3.851 34.175 30.300 0.040 0.000 1.300 42 R HN 0.250 8.642 8.270 0.204 0.000 0.442 43 K N -0.697 119.720 120.400 0.028 0.000 2.118 43 K HA 0.079 4.414 4.320 0.025 0.000 0.264 43 K C -0.592 175.998 176.600 -0.016 0.000 1.000 43 K CA -0.047 56.248 56.287 0.014 0.000 0.929 43 K CB 1.003 33.511 32.500 0.014 0.000 1.021 43 K HN 0.086 8.350 8.250 0.023 0.000 0.463 44 I N 0.988 121.537 120.570 -0.036 0.000 2.913 44 I HA 0.118 4.425 4.170 -0.044 -0.164 0.302 44 I C -0.985 175.090 176.117 -0.070 0.000 1.246 44 I CA -0.972 60.295 61.300 -0.055 0.000 1.010 44 I CB 4.780 42.735 38.000 -0.076 0.000 1.259 44 I HN 0.113 8.302 8.210 -0.035 0.000 0.434 45 E N 3.532 123.712 120.200 -0.033 0.000 2.140 45 E HA -0.140 4.160 4.350 -0.082 0.000 0.191 45 E C 0.794 177.301 176.600 -0.155 0.000 0.973 45 E CA 2.328 58.691 56.400 -0.061 0.000 0.829 45 E CB 1.325 31.022 29.700 -0.005 0.000 0.781 45 E HN 0.853 9.740 8.360 0.008 -0.522 0.466 46 I N -6.037 114.533 120.570 -0.001 0.000 4.899 46 I HA -0.502 3.964 4.170 0.494 0.000 0.039 46 I C -1.967 174.009 176.117 -0.236 0.000 0.638 46 I CA 2.209 63.465 61.300 -0.074 0.000 0.257 46 I CB -1.124 36.300 38.000 -0.959 0.000 0.349 46 I HN -0.593 7.719 8.210 0.171 0.000 0.151 47 L N -0.767 120.151 121.223 -0.508 0.000 2.371 47 L HA 0.564 4.824 4.340 -0.491 -0.214 0.262 47 L C -2.202 174.595 176.870 -0.122 0.000 1.006 47 L CA -1.618 53.000 54.840 -0.369 0.000 0.818 47 L CB 4.143 46.102 42.059 -0.167 0.000 1.354 47 L HN -0.345 7.404 8.230 -0.802 0.000 0.415 48 N N 1.548 120.196 118.700 -0.088 0.000 2.617 48 N HA 0.260 5.058 4.740 0.097 0.000 0.263 48 N C -1.847 173.746 175.510 0.138 0.000 1.074 48 N CA -0.265 52.824 53.050 0.064 0.000 0.841 48 N CB 2.113 40.636 38.487 0.059 0.000 1.221 48 N HN 0.012 8.268 8.380 -0.206 0.000 0.529 49 W N 8.663 129.939 121.300 -0.040 0.000 2.351 49 W HA 0.242 4.894 4.660 -0.305 -0.175 0.311 49 W C -1.743 174.793 176.519 0.029 0.000 1.168 49 W CA -0.980 56.273 57.345 -0.153 0.000 1.200 49 W CB 2.363 31.646 29.460 -0.295 0.000 1.221 49 W HN 1.113 9.325 8.180 0.255 0.121 0.519 50 Y N 3.373 123.292 120.300 -0.636 0.000 2.317 50 Y HA 0.328 4.859 4.550 -0.032 0.000 0.329 50 Y C -1.634 173.791 175.900 -0.792 0.000 1.101 50 Y CA -2.525 55.322 58.100 -0.422 0.000 1.228 50 Y CB 0.083 38.410 38.460 -0.220 0.000 1.123 50 Y HN -0.235 6.832 8.280 -1.825 0.118 0.457 51 N N 6.347 124.587 118.700 -0.765 0.000 2.527 51 N HA -0.413 4.350 4.740 0.038 0.000 0.293 51 N C -0.806 174.222 175.510 -0.804 0.000 1.283 51 N CA 1.087 53.862 53.050 -0.457 0.000 0.702 51 N CB 0.030 38.457 38.487 -0.099 0.000 0.937 51 N HN 0.465 8.736 8.380 -0.182 0.000 0.536 52 D N -4.329 115.560 120.400 -0.852 0.000 2.860 52 D HA -0.294 4.322 4.640 -0.040 0.000 0.229 52 D C -0.767 175.052 176.300 -0.802 0.000 1.169 52 D CA 1.282 55.008 54.000 -0.457 0.000 0.737 52 D CB -0.823 39.870 40.800 -0.179 0.000 1.080 52 D HN 0.162 8.175 8.370 -0.595 0.000 0.424 53 G N -2.586 105.288 108.800 -1.544 0.000 4.106 53 G HA2 0.062 3.461 3.960 -0.935 0.000 0.344 53 G HA3 0.062 2.726 3.960 -2.278 -0.071 0.344 53 G C -2.480 171.402 174.900 -1.696 0.000 1.477 53 G CA -1.559 42.566 45.100 -1.626 0.000 1.068 53 G HN -0.221 6.582 8.290 -2.246 0.140 0.488 54 P HA 0.223 4.311 4.420 -0.552 0.000 0.293 54 P C -1.635 175.448 177.300 -0.361 0.000 1.300 54 P CA -1.319 61.460 63.100 -0.536 0.000 0.792 54 P CB 0.836 32.418 31.700 -0.196 0.000 0.925 55 S N 3.021 118.512 115.700 -0.348 0.000 2.549 55 S HA 0.383 4.775 4.470 -0.129 0.000 0.280 55 S C -0.743 173.572 174.600 -0.475 0.000 1.109 55 S CA -1.292 56.767 58.200 -0.235 0.000 0.905 55 S CB 2.653 65.876 63.200 0.039 0.000 1.081 55 S HN -0.298 7.818 8.310 -0.323 0.000 0.477 56 W N 1.841 123.064 121.300 -0.128 0.000 2.253 56 W HA 0.580 5.152 4.660 -0.450 -0.183 0.348 56 W C 0.652 177.184 176.519 0.022 0.000 1.229 56 W CA -0.628 56.530 57.345 -0.312 0.000 1.335 56 W CB 1.692 30.788 29.460 -0.607 0.000 1.165 56 W HN 0.213 8.535 8.180 0.236 0.000 0.631 57 S N -0.184 115.820 115.700 0.507 0.000 2.769 57 S HA 0.029 4.713 4.470 0.357 0.000 0.150 57 S C -1.915 172.945 174.600 0.434 0.000 1.034 57 S CA 0.287 58.736 58.200 0.414 0.000 1.096 57 S CB -0.020 63.283 63.200 0.172 0.000 1.567 57 S HN 0.160 8.872 8.310 0.669 0.000 0.435 58 N N 0.536 119.468 118.700 0.386 0.000 4.650 58 N HA 0.002 4.701 4.740 -0.069 0.000 0.147 58 N C -2.113 173.044 175.510 -0.589 0.000 1.331 58 N CA 0.644 53.597 53.050 -0.161 0.000 0.997 58 N CB 1.933 40.286 38.487 -0.225 0.000 1.701 58 N HN -0.172 8.584 8.380 0.628 0.000 0.857 59 V N 2.481 122.253 119.914 -0.237 0.000 2.613 59 V HA -0.350 3.677 4.120 -0.156 0.000 0.289 59 V C -0.664 175.217 176.094 -0.355 0.000 0.985 59 V CA 1.810 63.974 62.300 -0.227 0.000 1.181 59 V CB -0.166 31.602 31.823 -0.090 0.000 0.883 59 V HN 0.094 8.232 8.190 -0.087 0.000 0.465 60 S N 3.902 119.321 115.700 -0.468 0.000 3.709 60 S HA -0.028 4.308 4.470 -0.225 0.000 0.110 60 S C 0.347 174.733 174.600 -0.358 0.000 0.819 60 S CA 0.596 58.570 58.200 -0.377 0.000 1.430 60 S CB 0.415 63.378 63.200 -0.395 0.000 0.929 60 S HN -0.185 7.845 8.310 -0.466 0.000 0.712 61 F N 3.450 123.315 119.950 -0.141 0.000 2.678 61 F HA -0.052 4.298 4.527 -0.296 0.000 0.299 61 F C 0.032 175.657 175.800 -0.291 0.000 1.337 61 F CA 0.002 57.840 58.000 -0.270 0.000 1.454 61 F CB -2.039 36.737 39.000 -0.373 0.000 1.097 61 F HN -0.140 7.755 8.300 -0.674 0.000 0.529 62 S N -0.682 114.962 115.700 -0.093 0.000 2.421 62 S HA -0.083 4.328 4.470 -0.097 0.000 0.224 62 S C 0.200 174.746 174.600 -0.090 0.000 1.035 62 S CA 1.362 59.508 58.200 -0.091 0.000 0.953 62 S CB 0.706 63.861 63.200 -0.075 0.000 0.810 62 S HN -0.029 8.049 8.310 -0.124 0.157 0.497 63 D N 1.307 121.650 120.400 -0.095 0.000 2.408 63 D HA 0.204 4.805 4.640 -0.064 0.000 0.261 63 D C -1.701 174.521 176.300 -0.129 0.000 1.190 63 D CA 0.160 54.112 54.000 -0.079 0.000 0.910 63 D CB 0.793 41.563 40.800 -0.049 0.000 1.097 63 D HN -0.767 7.538 8.370 -0.108 0.000 0.522 64 I N 0.204 120.669 120.570 -0.176 0.000 3.421 64 I HA 0.131 4.031 4.170 -0.450 0.000 0.319 64 I C -2.053 173.915 176.117 -0.248 0.000 1.258 64 I CA -1.691 59.336 61.300 -0.455 0.000 0.913 64 I CB 4.856 42.505 38.000 -0.585 0.000 1.328 64 I HN -0.779 7.356 8.210 -0.124 0.000 0.480 65 Y N -1.557 118.969 120.300 0.377 0.000 2.385 65 Y HA 0.461 5.366 4.550 0.284 -0.185 0.346 65 Y C 0.486 176.645 175.900 0.432 0.000 1.270 65 Y CA -0.842 57.499 58.100 0.402 0.000 1.472 65 Y CB 0.134 38.959 38.460 0.608 0.000 1.354 65 Y HN -0.026 6.610 8.280 -2.739 0.000 0.611 66 G N -0.533 108.541 108.800 0.457 0.000 2.666 66 G HA2 0.249 4.523 3.960 0.523 0.000 0.303 66 G HA3 0.249 4.366 3.960 0.263 0.000 0.303 66 G C -2.739 172.347 174.900 0.310 0.000 1.412 66 G CA -0.977 44.356 45.100 0.388 0.000 0.979 66 G HN 0.901 9.305 8.290 0.396 0.124 0.507 67 F N 4.494 124.588 119.950 0.240 0.000 2.377 67 F HA 0.476 5.136 4.527 0.029 -0.116 0.328 67 F C -1.255 174.603 175.800 0.096 0.000 1.094 67 F CA -0.929 57.136 58.000 0.108 0.000 1.093 67 F CB 2.615 41.674 39.000 0.097 0.000 1.214 67 F HN 0.351 8.998 8.300 0.579 0.000 0.518 68 D N 2.982 123.275 120.400 -0.177 0.000 2.596 68 D HA 0.161 4.943 4.640 0.236 0.000 0.234 68 D C -2.349 174.028 176.300 0.130 0.000 1.181 68 D CA -0.752 53.282 54.000 0.057 0.000 0.856 68 D CB 2.030 42.777 40.800 -0.090 0.000 1.498 68 D HN 0.164 7.677 8.370 -1.248 0.108 0.446 69 Y N -0.091 120.251 120.300 0.070 0.000 2.564 69 Y HA -0.134 4.465 4.550 0.081 0.000 0.347 69 Y C 0.243 176.103 175.900 -0.066 0.000 1.284 69 Y CA 0.282 58.400 58.100 0.030 0.000 1.449 69 Y CB 1.926 40.407 38.460 0.035 0.000 1.606 69 Y HN -0.143 8.305 8.280 0.279 0.000 0.594 70 G N -1.179 107.412 108.800 -0.348 0.000 2.192 70 G HA2 -0.168 3.760 3.960 -0.053 0.000 0.193 70 G HA3 -0.168 3.706 3.960 -0.143 0.000 0.193 70 G C -1.826 172.801 174.900 -0.456 0.000 0.999 70 G CA -0.293 44.672 45.100 -0.226 0.000 0.659 70 G HN 0.275 7.904 8.290 -1.102 0.000 0.503 71 D N -2.100 117.779 120.400 -0.869 0.000 2.327 71 D HA -0.107 3.901 4.640 -1.053 0.000 0.183 71 D C -2.307 173.304 176.300 -1.149 0.000 1.161 71 D CA 0.594 54.035 54.000 -0.932 0.000 0.481 71 D CB 0.077 40.583 40.800 -0.489 0.000 3.280 71 D HN -0.498 7.052 8.370 -1.227 0.085 0.218 72 F N 0.984 120.718 119.950 -0.361 0.000 2.915 72 F HA 0.225 4.685 4.527 -0.111 0.000 0.350 72 F C -2.006 173.552 175.800 -0.404 0.000 1.248 72 F CA -1.007 56.845 58.000 -0.247 0.000 1.084 72 F CB 2.200 41.106 39.000 -0.157 0.000 1.391 72 F HN -0.046 8.060 8.300 -0.324 0.000 0.548 73 A N 2.644 125.089 122.820 -0.624 0.000 2.449 73 A HA 0.577 4.574 4.320 -0.538 0.000 0.302 73 A C -2.872 173.840 177.584 -1.453 0.000 1.048 73 A CA -1.418 50.139 52.037 -0.800 0.000 0.708 73 A CB 4.278 22.971 19.000 -0.513 0.000 1.274 73 A HN 0.381 8.052 8.150 -0.798 0.000 0.410 74 L N 2.038 122.737 121.223 -0.873 0.000 2.505 74 L HA 0.575 4.595 4.340 -0.731 -0.118 0.266 74 L C -2.830 173.813 176.870 -0.378 0.000 0.954 74 L CA -0.348 54.061 54.840 -0.719 0.000 0.852 74 L CB 4.371 45.935 42.059 -0.825 0.000 1.282 74 L HN 1.116 8.868 8.230 -0.621 0.106 0.403 75 S N 5.178 120.786 115.700 -0.154 0.000 2.500 75 S HA 0.737 5.283 4.470 -0.097 -0.135 0.301 75 S C -1.399 173.303 174.600 0.169 0.000 1.092 75 S CA -2.379 55.803 58.200 -0.031 0.000 1.030 75 S CB 2.125 65.314 63.200 -0.018 0.000 1.031 75 S HN 0.791 8.943 8.310 -0.081 0.110 0.483 76 I N 5.711 126.393 120.570 0.188 0.000 2.365 76 I HA 0.089 4.688 4.170 0.715 0.000 0.291 76 I C -1.989 174.297 176.117 0.282 0.000 1.004 76 I CA -0.596 60.948 61.300 0.406 0.000 1.311 76 I CB 1.626 39.834 38.000 0.348 0.000 1.401 76 I HN 1.103 9.245 8.210 0.078 0.114 0.491 77 K N 8.434 129.009 120.400 0.291 0.000 2.723 77 K HA 0.186 4.584 4.320 0.130 0.000 0.229 77 K C -2.168 174.491 176.600 0.099 0.000 1.022 77 K CA -0.174 56.202 56.287 0.148 0.000 1.045 77 K CB 0.857 33.419 32.500 0.103 0.000 1.227 77 K HN 0.436 8.908 8.250 0.389 0.012 0.516 78 S N 2.395 118.161 115.700 0.110 0.000 2.786 78 S HA 0.021 4.780 4.470 0.028 -0.272 0.269 78 S C -0.459 174.181 174.600 0.067 0.000 1.040 78 S CA 0.078 58.319 58.200 0.068 0.000 1.099 78 S CB 1.622 64.879 63.200 0.094 0.000 0.936 78 S HN 0.468 8.857 8.310 0.132 0.000 0.450 79 A N 1.598 124.473 122.820 0.091 0.000 2.610 79 A HA -0.284 4.172 4.320 0.082 -0.086 0.299 79 A C -1.871 175.756 177.584 0.071 0.000 1.487 79 A CA 1.721 53.803 52.037 0.075 0.000 0.743 79 A CB -1.602 17.431 19.000 0.054 0.000 1.070 79 A HN -0.315 8.014 8.150 0.122 -0.106 0.439 80 K N -3.094 117.357 120.400 0.085 0.000 2.466 80 K HA 0.232 4.606 4.320 0.090 0.000 0.277 80 K C 0.509 177.183 176.600 0.123 0.000 1.039 80 K CA -1.512 54.830 56.287 0.090 0.000 0.904 80 K CB 2.679 35.218 32.500 0.064 0.000 1.506 80 K HN -0.865 7.446 8.250 0.102 0.000 0.441 81 L N 1.293 122.638 121.223 0.202 0.000 2.265 81 L HA -0.229 4.227 4.340 0.193 0.000 0.215 81 L C 2.096 179.107 176.870 0.235 0.000 1.117 81 L CA 3.006 58.016 54.840 0.283 0.000 0.782 81 L CB -0.631 41.663 42.059 0.393 0.000 0.914 81 L HN 0.491 8.856 8.230 0.225 0.000 0.441 82 Q N -2.840 116.865 119.800 -0.158 0.000 2.197 82 Q HA -0.400 3.490 4.340 -0.751 0.000 0.207 82 Q C 1.200 177.236 176.000 0.061 0.000 0.984 82 Q CA 2.928 58.458 55.803 -0.455 0.000 0.869 82 Q CB -0.977 27.471 28.738 -0.483 0.000 0.906 82 Q HN 0.142 8.315 8.270 -0.110 0.031 0.426 83 D N -3.969 116.532 120.400 0.168 0.000 2.178 83 D HA -0.139 4.796 4.640 0.491 0.000 0.201 83 D C 0.402 176.880 176.300 0.298 0.000 0.980 83 D CA 1.787 55.978 54.000 0.320 0.000 0.842 83 D CB 0.137 41.080 40.800 0.239 0.000 0.948 83 D HN -0.506 7.809 8.370 0.121 0.127 0.472 84 S N -0.072 115.756 115.700 0.213 0.000 2.507 84 S HA -0.268 4.492 4.470 0.122 -0.217 0.299 84 S C -0.335 174.420 174.600 0.258 0.000 1.214 84 S CA 1.260 59.572 58.200 0.187 0.000 1.137 84 S CB -0.463 62.837 63.200 0.168 0.000 1.009 84 S HN -0.195 8.083 8.310 0.193 0.147 0.512 85 G N 2.425 111.403 108.800 0.297 0.000 2.547 85 G HA2 0.175 4.359 3.960 0.279 0.000 0.291 85 G HA3 0.175 4.432 3.960 0.439 -0.033 0.291 85 G C -3.188 171.993 174.900 0.469 0.000 1.471 85 G CA 0.170 45.499 45.100 0.382 0.000 0.798 85 G HN -0.471 7.931 8.290 0.187 0.000 0.504 86 H N 2.519 121.764 119.070 0.293 0.000 2.846 86 H HA 0.235 4.921 4.556 0.216 0.000 0.278 86 H C -1.201 174.373 175.328 0.409 0.000 1.117 86 H CA -1.071 55.136 56.048 0.265 0.000 1.406 86 H CB 0.561 30.410 29.762 0.145 0.000 1.445 86 H HN -0.246 8.268 8.280 0.390 0.000 0.469 87 Y N 5.459 125.729 120.300 -0.050 0.000 2.307 87 Y HA 0.176 4.892 4.550 0.069 -0.125 0.324 87 Y C -0.436 175.412 175.900 -0.087 0.000 1.238 87 Y CA -1.326 56.793 58.100 0.033 0.000 1.280 87 Y CB 1.362 39.957 38.460 0.225 0.000 1.248 87 Y HN 0.055 8.552 8.280 0.363 0.000 0.508 88 L N 1.077 122.403 121.223 0.173 0.000 2.541 88 L HA 0.314 4.839 4.340 -0.000 -0.184 0.266 88 L C -1.999 174.975 176.870 0.174 0.000 0.966 88 L CA -0.266 54.617 54.840 0.072 0.000 0.871 88 L CB 4.020 46.073 42.059 -0.010 0.000 1.232 88 L HN 0.353 8.709 8.230 0.211 0.000 0.408 89 L N 5.294 126.621 121.223 0.172 0.000 2.312 89 L HA 0.281 4.770 4.340 0.248 0.000 0.287 89 L C -1.344 175.557 176.870 0.052 0.000 1.091 89 L CA -1.225 53.710 54.840 0.159 0.000 0.846 89 L CB -0.349 41.806 42.059 0.161 0.000 1.219 89 L HN 1.011 9.204 8.230 0.124 0.111 0.439 90 E N 7.141 127.376 120.200 0.059 0.000 2.115 90 E HA 0.222 4.570 4.350 -0.004 0.000 0.282 90 E C -1.619 174.962 176.600 -0.031 0.000 0.987 90 E CA -0.745 55.662 56.400 0.012 0.000 0.797 90 E CB 1.162 30.879 29.700 0.029 0.000 1.086 90 E HN 0.346 8.777 8.360 0.118 0.000 0.397 91 I N 7.075 127.606 120.570 -0.065 0.000 2.304 91 I HA 0.232 4.429 4.170 -0.164 -0.126 0.291 91 I C -0.200 175.897 176.117 -0.034 0.000 1.018 91 I CA -2.107 59.127 61.300 -0.111 0.000 1.260 91 I CB 0.134 38.043 38.000 -0.152 0.000 1.390 91 I HN -0.460 7.721 8.210 -0.049 0.000 0.475 92 T N 9.954 124.505 114.554 -0.005 0.000 2.785 92 T HA -0.214 4.152 4.350 0.025 0.000 0.341 92 T C -1.587 173.133 174.700 0.033 0.000 1.093 92 T CA 2.113 64.231 62.100 0.030 0.000 1.103 92 T CB 0.519 69.425 68.868 0.064 0.000 1.011 92 T HN 0.015 8.248 8.240 -0.011 0.000 0.549 93 N N -1.132 117.588 118.700 0.034 0.000 4.119 93 N HA -0.233 4.525 4.740 0.030 0.000 0.319 93 N C -2.081 173.443 175.510 0.024 0.000 2.191 93 N CA 0.723 53.793 53.050 0.033 0.000 2.993 93 N CB 0.296 38.811 38.487 0.047 0.000 0.292 93 N HN 0.053 8.452 8.380 0.033 0.000 0.761 94 T N -3.690 110.876 114.554 0.020 0.000 2.681 94 T HA 0.102 4.461 4.350 0.015 0.000 0.296 94 T C -1.003 173.706 174.700 0.014 0.000 1.157 94 T CA -1.396 60.713 62.100 0.015 0.000 1.025 94 T CB 2.314 71.188 68.868 0.010 0.000 1.441 94 T HN -0.013 8.240 8.240 0.021 0.000 0.504 95 G N -0.485 108.321 108.800 0.011 0.000 4.193 95 G HA2 0.246 4.212 3.960 0.010 0.000 0.265 95 G HA3 0.246 4.213 3.960 0.012 0.000 0.265 95 G C 0.286 175.190 174.900 0.007 0.000 3.257 95 G CA 0.271 45.377 45.100 0.010 0.000 0.596 95 G HN 0.322 8.617 8.290 0.009 0.000 0.281 96 G N 4.227 113.031 108.800 0.006 0.000 4.300 96 G HA2 -0.570 3.392 3.960 0.004 0.000 0.222 96 G HA3 -0.570 3.392 3.960 0.004 0.000 0.222 96 G C -0.154 174.747 174.900 0.002 0.000 1.344 96 G CA 0.671 45.773 45.100 0.004 0.000 1.014 96 G HN 0.302 8.596 8.290 0.006 0.000 0.641 97 K N 2.979 123.381 120.400 0.003 0.000 2.440 97 K HA -0.122 4.198 4.320 -0.001 0.000 0.270 97 K C 0.392 176.992 176.600 -0.001 0.000 0.980 97 K CA -0.056 56.231 56.287 0.001 0.000 0.953 97 K CB 1.044 33.545 32.500 0.002 0.000 0.925 97 K HN 0.096 8.279 8.250 0.004 0.070 0.497 98 V N 1.717 121.628 119.914 -0.005 0.000 2.872 98 V HA -0.204 3.911 4.120 -0.009 0.000 0.307 98 V C -0.397 175.691 176.094 -0.010 0.000 1.072 98 V CA 1.480 63.774 62.300 -0.010 0.000 1.148 98 V CB 0.638 32.451 31.823 -0.017 0.000 0.954 98 V HN 0.158 8.344 8.190 -0.006 0.000 0.490 99 C N 4.801 124.093 119.300 -0.013 0.000 3.254 99 C HA 0.236 4.815 4.460 -0.011 -0.126 0.264 99 C C -1.953 173.022 174.990 -0.025 0.000 2.396 99 C CA -1.132 57.878 59.018 -0.014 0.000 1.468 99 C CB -0.822 26.915 27.740 -0.005 0.000 2.871 99 C HN 0.402 8.623 8.230 -0.014 0.000 0.480 100 N N -0.300 118.378 118.700 -0.036 0.000 2.331 100 N HA 0.604 5.488 4.740 -0.040 -0.168 0.280 100 N C -1.723 173.732 175.510 -0.091 0.000 1.155 100 N CA -0.883 52.139 53.050 -0.048 0.000 0.822 100 N CB 3.356 41.821 38.487 -0.036 0.000 1.619 100 N HN -0.620 7.737 8.380 -0.038 0.000 0.476 101 K N -0.787 119.546 120.400 -0.112 0.000 2.358 101 K HA 0.491 4.757 4.320 -0.330 -0.144 0.260 101 K C -0.894 175.416 176.600 -0.482 0.000 0.956 101 K CA -1.239 54.864 56.287 -0.306 0.000 0.834 101 K CB 1.765 34.167 32.500 -0.164 0.000 1.102 101 K HN 0.236 8.454 8.250 -0.053 0.000 0.431 102 N N 4.242 122.576 118.700 -0.611 0.000 2.444 102 N HA 0.597 5.322 4.740 -0.354 -0.198 0.262 102 N C -1.338 173.766 175.510 -0.676 0.000 0.974 102 N CA -1.001 51.752 53.050 -0.496 0.000 0.933 102 N CB 1.523 39.857 38.487 -0.256 0.000 1.137 102 N HN -0.065 7.988 8.380 -0.544 0.000 0.498 103 F N 2.773 122.690 119.950 -0.056 0.000 2.427 103 F HA 0.398 5.056 4.527 -0.052 -0.162 0.348 103 F C -0.708 175.034 175.800 -0.097 0.000 1.125 103 F CA -1.579 56.377 58.000 -0.074 0.000 0.989 103 F CB 1.904 40.840 39.000 -0.108 0.000 1.165 103 F HN -0.054 8.237 8.300 -0.015 0.000 0.442 104 Q N 4.411 124.274 119.800 0.106 0.000 2.337 104 Q HA 0.192 4.654 4.340 0.205 0.000 0.255 104 Q C -1.460 174.542 176.000 0.003 0.000 0.997 104 Q CA -0.733 55.140 55.803 0.117 0.000 0.925 104 Q CB 1.348 30.166 28.738 0.133 0.000 1.212 104 Q HN 0.204 8.532 8.270 0.096 0.000 0.436 105 L N 7.249 128.420 121.223 -0.086 0.000 2.288 105 L HA 0.174 4.603 4.340 -0.102 -0.150 0.283 105 L C -1.673 175.194 176.870 -0.005 0.000 1.072 105 L CA -1.227 53.541 54.840 -0.120 0.000 0.862 105 L CB -0.578 41.301 42.059 -0.301 0.000 1.245 105 L HN -0.025 8.163 8.230 -0.071 0.000 0.432 106 L N 8.003 129.232 121.223 0.011 0.000 2.287 106 L HA 0.403 4.772 4.340 0.048 0.000 0.280 106 L C -2.309 174.581 176.870 0.032 0.000 1.055 106 L CA -1.019 53.840 54.840 0.032 0.000 0.863 106 L CB 0.495 42.570 42.059 0.028 0.000 1.245 106 L HN 0.087 8.317 8.230 0.000 0.000 0.432 107 I N 3.980 124.580 120.570 0.049 0.000 2.863 107 I HA 0.654 5.053 4.170 0.039 -0.205 0.311 107 I C -0.849 175.300 176.117 0.054 0.000 1.026 107 I CA -1.607 59.724 61.300 0.052 0.000 1.077 107 I CB 2.447 40.489 38.000 0.069 0.000 1.262 107 I HN -0.672 7.576 8.210 0.064 0.000 0.461 108 L N -0.411 120.840 121.223 0.047 0.000 2.211 108 L HA 0.511 4.875 4.340 0.041 0.000 0.259 108 L C -1.611 175.286 176.870 0.045 0.000 1.031 108 L CA -1.991 52.873 54.840 0.041 0.000 0.877 108 L CB 2.925 45.002 42.059 0.030 0.000 1.457 108 L HN 0.137 8.394 8.230 0.044 0.000 0.466 109 D N 0.000 120.421 120.400 0.036 0.000 6.856 109 D HA 0.000 4.667 4.640 0.046 0.000 0.175 109 D CA 0.000 54.021 54.000 0.035 0.000 0.868 109 D CB 0.000 40.816 40.800 0.026 0.000 0.688 109 D HN 0.000 8.387 8.370 0.029 0.000 0.683