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 1jh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPLTAS MLASAPPQEQ KQMLGERLFP LIQAMHPTLA GKITGMLLEI DATA SEQUENCE DNSELLHMLE SPESLRSKVD EAVAVLQAHQ AKEAAQKAVN SATGVPTV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 P HA 0.161 4.590 4.420 0.016 0.000 0.275 2 P C -1.162 176.149 177.300 0.017 0.000 1.228 2 P CA -0.544 62.564 63.100 0.015 0.000 0.786 2 P CB 1.241 32.949 31.700 0.014 0.000 0.927 3 L N 1.963 123.200 121.223 0.022 0.000 2.360 3 L HA 0.053 4.406 4.340 0.022 0.000 0.276 3 L C 0.434 177.318 176.870 0.024 0.000 1.121 3 L CA 0.409 55.264 54.840 0.026 0.000 0.845 3 L CB 0.834 42.914 42.059 0.036 0.000 1.143 3 L HN 0.045 8.290 8.230 0.024 0.000 0.452 4 G N 4.734 113.546 108.800 0.019 0.000 2.658 4 G HA2 -0.109 3.861 3.960 0.016 0.000 0.217 4 G HA3 -0.109 3.858 3.960 0.012 0.000 0.217 4 G C -0.533 174.376 174.900 0.016 0.000 1.319 4 G CA 0.309 45.418 45.100 0.016 0.000 0.885 4 G HN 0.551 8.852 8.290 0.018 0.000 0.553 5 S N 1.747 117.454 115.700 0.011 0.000 2.543 5 S HA 0.341 4.813 4.470 0.004 0.000 0.299 5 S C -2.228 172.376 174.600 0.006 0.000 1.125 5 S CA -2.875 55.328 58.200 0.004 0.000 1.098 5 S CB 0.564 63.761 63.200 -0.004 0.000 1.063 5 S HN -0.336 7.980 8.310 0.010 0.000 0.493 6 P HA -0.136 4.308 4.420 0.041 0.000 0.250 6 P C -1.573 175.726 177.300 -0.002 0.000 1.198 6 P CA -0.015 63.101 63.100 0.026 0.000 1.118 6 P CB -0.052 31.679 31.700 0.050 0.000 1.208 7 L N 4.070 125.296 121.223 0.005 0.000 2.371 7 L HA 0.073 4.395 4.340 -0.029 0.000 0.272 7 L C 1.200 178.073 176.870 0.006 0.000 1.124 7 L CA -0.260 54.576 54.840 -0.008 0.000 0.816 7 L CB 1.344 43.402 42.059 -0.003 0.000 1.129 7 L HN -0.223 8.016 8.230 0.015 0.000 0.448 8 T N 2.235 116.782 114.554 -0.011 0.000 2.976 8 T HA -0.113 4.267 4.350 0.050 0.000 0.257 8 T C 1.256 175.968 174.700 0.021 0.000 1.051 8 T CA 2.321 64.429 62.100 0.012 0.000 1.141 8 T CB 0.015 68.871 68.868 -0.020 0.000 0.881 8 T HN 0.049 8.269 8.240 -0.034 0.000 0.461 9 A N 1.358 124.181 122.820 0.005 0.000 1.834 9 A HA -0.188 4.137 4.320 0.008 0.000 0.216 9 A C 2.370 179.962 177.584 0.013 0.000 1.203 9 A CA 3.299 55.340 52.037 0.007 0.000 0.621 9 A CB -0.987 18.012 19.000 -0.001 0.000 0.841 9 A HN -0.129 8.017 8.150 -0.006 0.000 0.446 10 S N -1.938 113.769 115.700 0.011 0.000 2.440 10 S HA -0.242 4.235 4.470 0.011 0.000 0.238 10 S C 1.427 176.041 174.600 0.022 0.000 1.010 10 S CA 2.515 60.723 58.200 0.014 0.000 0.972 10 S CB -0.330 62.877 63.200 0.011 0.000 0.774 10 S HN -0.098 8.216 8.310 0.007 0.000 0.501 11 M N 1.226 120.846 119.600 0.033 0.000 2.117 11 M HA -0.208 4.298 4.480 0.043 0.000 0.262 11 M C 1.347 177.672 176.300 0.041 0.000 1.065 11 M CA 2.641 57.969 55.300 0.048 0.000 1.114 11 M CB -0.379 32.269 32.600 0.079 0.000 1.361 11 M HN -0.634 7.542 8.290 0.031 0.133 0.408 12 L N 0.815 122.060 121.223 0.037 0.000 1.976 12 L HA -0.230 4.130 4.340 0.033 0.000 0.209 12 L C 1.895 178.777 176.870 0.019 0.000 1.071 12 L CA 3.314 58.171 54.840 0.029 0.000 0.746 12 L CB -0.782 41.292 42.059 0.025 0.000 0.890 12 L HN -0.414 7.742 8.230 0.037 0.096 0.432 13 A N -5.723 117.107 122.820 0.016 0.000 2.255 13 A HA -0.131 4.194 4.320 0.009 0.000 0.206 13 A C -0.008 177.583 177.584 0.012 0.000 1.193 13 A CA 0.903 52.947 52.037 0.011 0.000 0.794 13 A CB -0.575 18.431 19.000 0.009 0.000 0.794 13 A HN -0.683 7.477 8.150 0.016 0.000 0.481 14 S N -2.035 113.674 115.700 0.016 0.000 2.557 14 S HA -0.024 4.454 4.470 0.013 0.000 0.223 14 S C -0.560 174.048 174.600 0.013 0.000 0.969 14 S CA 0.033 58.242 58.200 0.016 0.000 0.927 14 S CB 0.611 63.823 63.200 0.021 0.000 0.806 14 S HN -0.524 7.540 8.310 0.020 0.258 0.489 15 A N 0.804 123.631 122.820 0.012 0.000 2.435 15 A HA 0.481 4.806 4.320 0.007 0.000 0.304 15 A C -2.890 174.697 177.584 0.005 0.000 1.064 15 A CA -2.543 49.499 52.037 0.008 0.000 0.727 15 A CB 0.515 19.520 19.000 0.008 0.000 1.284 15 A HN -0.637 7.449 8.150 0.012 0.071 0.415 16 P HA 0.031 4.452 4.420 0.002 0.000 0.274 16 P C -1.730 175.570 177.300 0.001 0.000 1.248 16 P CA -0.713 62.388 63.100 0.001 0.000 0.827 16 P CB -0.880 30.820 31.700 -0.000 0.000 0.972 17 P HA -0.278 4.142 4.420 0.000 0.000 0.202 17 P C 1.112 178.412 177.300 -0.001 0.000 1.121 17 P CA 2.269 65.369 63.100 -0.000 0.000 0.939 17 P CB 0.191 31.890 31.700 -0.001 0.000 0.761 18 Q N -4.457 115.341 119.800 -0.002 0.000 2.368 18 Q HA -0.273 4.065 4.340 -0.003 0.000 0.210 18 Q C 1.563 177.561 176.000 -0.004 0.000 0.982 18 Q CA 2.348 58.149 55.803 -0.003 0.000 0.884 18 Q CB -0.884 27.852 28.738 -0.004 0.000 0.933 18 Q HN 0.224 8.493 8.270 -0.002 0.000 0.460 19 E N -0.906 119.292 120.200 -0.003 0.000 2.330 19 E HA 0.006 4.353 4.350 -0.006 0.000 0.210 19 E C -0.355 176.245 176.600 0.001 0.000 1.256 19 E CA -0.142 56.256 56.400 -0.003 0.000 1.346 19 E CB -1.782 27.916 29.700 -0.003 0.000 1.308 19 E HN 0.498 8.706 8.360 -0.002 0.150 0.441 20 Q N -1.342 118.459 119.800 0.001 0.000 1.822 20 Q HA -0.180 4.165 4.340 0.008 0.000 0.251 20 Q C 0.905 176.910 176.000 0.009 0.000 0.969 20 Q CA 2.130 57.936 55.803 0.005 0.000 0.875 20 Q CB 0.169 28.909 28.738 0.003 0.000 0.917 20 Q HN -0.613 7.528 8.270 -0.001 0.129 0.428 21 K N -1.566 118.838 120.400 0.007 0.000 2.591 21 K HA -0.113 4.219 4.320 0.020 0.000 0.197 21 K C 0.717 177.317 176.600 -0.000 0.000 1.026 21 K CA 0.418 56.711 56.287 0.010 0.000 1.127 21 K CB -1.535 30.970 32.500 0.008 0.000 0.871 21 K HN 0.134 8.386 8.250 0.003 0.000 0.507 22 Q N -0.430 119.367 119.800 -0.006 0.000 1.967 22 Q HA -0.279 4.049 4.340 -0.020 0.000 0.202 22 Q C 2.340 178.318 176.000 -0.036 0.000 0.985 22 Q CA 3.010 58.801 55.803 -0.019 0.000 0.839 22 Q CB -0.371 28.357 28.738 -0.017 0.000 0.906 22 Q HN -0.151 7.987 8.270 -0.002 0.131 0.423 23 M N -2.711 116.869 119.600 -0.033 0.000 2.970 23 M HA -0.256 4.169 4.480 -0.092 0.000 0.284 23 M C 1.772 178.004 176.300 -0.114 0.000 1.084 23 M CA 2.503 57.762 55.300 -0.068 0.000 1.072 23 M CB -0.508 32.075 32.600 -0.028 0.000 1.177 23 M HN -0.044 8.237 8.290 -0.015 0.000 0.546 24 L N -5.083 116.122 121.223 -0.030 0.000 3.240 24 L HA -0.039 4.162 4.340 -0.232 0.000 0.241 24 L C 0.463 177.366 176.870 0.055 0.000 1.473 24 L CA -0.750 54.122 54.840 0.054 0.000 1.114 24 L CB -3.234 39.060 42.059 0.391 0.000 1.479 24 L HN 0.005 8.257 8.230 0.036 0.000 0.451 25 G N 1.213 109.994 108.800 -0.031 0.000 2.561 25 G HA2 -0.480 3.499 3.960 -0.021 0.000 0.451 25 G HA3 -0.480 3.484 3.960 0.006 0.000 0.451 25 G C -0.253 174.664 174.900 0.028 0.000 1.381 25 G CA 1.027 46.126 45.100 -0.002 0.000 0.942 25 G HN 0.114 8.267 8.290 -0.103 0.076 0.518 26 E N 1.120 121.339 120.200 0.032 0.000 2.004 26 E HA -0.253 4.109 4.350 0.020 0.000 0.194 26 E C 0.716 177.343 176.600 0.045 0.000 0.981 26 E CA 1.909 58.326 56.400 0.029 0.000 0.842 26 E CB 0.264 29.976 29.700 0.020 0.000 0.796 26 E HN 0.359 8.737 8.360 0.031 0.000 0.477 27 R N -3.614 116.917 120.500 0.052 0.000 2.527 27 R HA 0.149 4.528 4.340 0.064 0.000 0.402 27 R C 0.969 177.310 176.300 0.068 0.000 0.933 27 R CA -0.103 56.030 56.100 0.054 0.000 1.171 27 R CB 0.107 30.423 30.300 0.026 0.000 1.612 27 R HN -0.041 8.257 8.270 0.047 0.000 0.546 28 L N -0.671 120.607 121.223 0.092 0.000 2.095 28 L HA -0.214 4.167 4.340 0.069 0.000 0.204 28 L C 1.029 177.993 176.870 0.157 0.000 1.080 28 L CA 3.061 57.962 54.840 0.101 0.000 0.759 28 L CB -0.192 41.923 42.059 0.093 0.000 0.914 28 L HN -0.195 8.090 8.230 0.091 0.000 0.439 29 F N 0.676 120.640 119.950 0.022 0.000 2.087 29 F HA -0.158 4.399 4.527 0.051 0.000 0.299 29 F C -0.961 174.853 175.800 0.023 0.000 1.100 29 F CA 3.972 61.993 58.000 0.035 0.000 1.226 29 F CB -2.916 36.104 39.000 0.033 0.000 0.983 29 F HN 0.166 8.642 8.300 0.293 0.000 0.479 30 P HA -0.281 3.971 4.420 -0.281 0.000 0.215 30 P C 1.274 178.493 177.300 -0.135 0.000 1.153 30 P CA 3.279 66.289 63.100 -0.150 0.000 0.853 30 P CB -0.180 31.493 31.700 -0.045 0.000 0.788 31 L N -3.856 117.336 121.223 -0.052 0.000 2.027 31 L HA -0.351 3.957 4.340 -0.053 0.000 0.206 31 L C 2.287 179.128 176.870 -0.048 0.000 1.074 31 L CA 2.812 57.628 54.840 -0.040 0.000 0.745 31 L CB -0.474 41.585 42.059 0.001 0.000 0.898 31 L HN -1.062 7.084 8.230 -0.005 0.080 0.433 32 I N -0.960 119.604 120.570 -0.010 0.000 2.252 32 I HA -0.484 3.704 4.170 0.031 0.000 0.245 32 I C 1.594 177.681 176.117 -0.049 0.000 1.102 32 I CA 2.297 63.615 61.300 0.030 0.000 1.385 32 I CB -0.758 37.321 38.000 0.133 0.000 1.064 32 I HN 0.710 8.814 8.210 0.022 0.120 0.414 33 Q N 0.881 120.544 119.800 -0.228 0.000 2.133 33 Q HA -0.401 3.451 4.340 -0.813 0.000 0.208 33 Q C 2.275 177.894 176.000 -0.635 0.000 0.991 33 Q CA 3.197 58.629 55.803 -0.619 0.000 0.867 33 Q CB -0.284 28.055 28.738 -0.666 0.000 0.911 33 Q HN 0.534 8.545 8.270 -0.226 0.123 0.417 34 A N -1.964 120.664 122.820 -0.320 0.000 1.940 34 A HA -0.249 3.931 4.320 -0.234 0.000 0.219 34 A C 1.232 178.720 177.584 -0.160 0.000 1.176 34 A CA 2.334 54.242 52.037 -0.215 0.000 0.631 34 A CB -0.079 18.845 19.000 -0.127 0.000 0.814 34 A HN -0.367 7.535 8.150 -0.251 0.097 0.446 35 M N -5.083 114.454 119.600 -0.105 0.000 2.556 35 M HA 0.022 4.490 4.480 -0.021 0.000 0.259 35 M C 0.432 176.778 176.300 0.078 0.000 1.175 35 M CA 0.477 55.768 55.300 -0.015 0.000 1.202 35 M CB 1.596 34.204 32.600 0.013 0.000 1.298 35 M HN -0.414 7.674 8.290 -0.106 0.139 0.492 36 H N -2.452 116.610 119.070 -0.012 0.000 2.756 36 H HA -0.204 4.361 4.556 0.015 0.000 0.315 36 H C -1.811 173.525 175.328 0.013 0.000 1.210 36 H CA -0.169 55.880 56.048 0.002 0.000 1.150 36 H CB -1.528 28.229 29.762 -0.009 0.000 1.463 36 H HN 0.466 8.693 8.280 0.115 0.123 0.427 37 P HA -0.077 4.379 4.420 0.060 0.000 0.208 37 P C 0.119 177.444 177.300 0.043 0.000 1.203 37 P CA 1.254 64.394 63.100 0.067 0.000 0.920 37 P CB 0.610 32.344 31.700 0.056 0.000 0.769 38 T N -2.698 111.881 114.554 0.041 0.000 2.898 38 T HA -0.099 4.259 4.350 0.013 0.000 0.241 38 T C -0.957 173.745 174.700 0.003 0.000 1.024 38 T CA 1.760 63.873 62.100 0.022 0.000 1.174 38 T CB 0.204 69.090 68.868 0.030 0.000 0.873 38 T HN -0.551 7.722 8.240 0.055 0.000 0.422 39 L N -1.377 119.861 121.223 0.025 0.000 2.973 39 L HA 0.187 4.491 4.340 -0.059 0.000 0.254 39 L C -1.741 175.194 176.870 0.108 0.000 0.947 39 L CA 0.040 54.889 54.840 0.014 0.000 1.064 39 L CB 1.014 43.077 42.059 0.007 0.000 1.534 39 L HN -0.674 7.589 8.230 0.054 0.000 0.504 40 A N 8.149 131.090 122.820 0.202 0.000 1.869 40 A HA -0.415 4.125 4.320 0.367 0.000 0.218 40 A C 1.116 178.988 177.584 0.481 0.000 1.203 40 A CA 3.948 56.261 52.037 0.460 0.000 0.638 40 A CB -0.059 19.316 19.000 0.625 0.000 0.831 40 A HN 0.705 8.893 8.150 0.064 0.000 0.450 41 G N -2.969 106.004 108.800 0.289 0.000 2.491 41 G HA2 -0.374 3.227 3.960 -0.598 0.000 0.218 41 G HA3 -0.374 3.451 3.960 -0.224 0.000 0.218 41 G C 1.269 176.130 174.900 -0.064 0.000 1.180 41 G CA 2.355 47.351 45.100 -0.173 0.000 0.774 41 G HN 0.392 8.912 8.290 0.382 0.000 0.562 42 K N 0.601 121.000 120.400 -0.001 0.000 2.103 42 K HA -0.179 4.127 4.320 -0.023 0.000 0.204 42 K C 2.390 179.008 176.600 0.030 0.000 1.052 42 K CA 2.078 58.365 56.287 0.001 0.000 0.945 42 K CB -0.127 32.376 32.500 0.005 0.000 0.722 42 K HN -0.254 8.007 8.250 0.020 0.000 0.443 43 I N 0.726 121.337 120.570 0.068 0.000 2.194 43 I HA -0.523 3.681 4.170 0.057 0.000 0.246 43 I C 1.220 177.379 176.117 0.070 0.000 1.093 43 I CA 4.220 65.566 61.300 0.076 0.000 1.355 43 I CB 0.066 38.130 38.000 0.105 0.000 1.046 43 I HN 0.884 9.028 8.210 0.088 0.119 0.413 44 T N 1.254 115.861 114.554 0.088 0.000 2.665 44 T HA -0.458 3.945 4.350 0.087 0.000 0.268 44 T C 1.969 176.686 174.700 0.029 0.000 1.035 44 T CA 5.559 67.703 62.100 0.072 0.000 1.151 44 T CB -0.666 68.246 68.868 0.074 0.000 0.862 44 T HN -0.089 8.216 8.240 0.118 0.006 0.438 45 G N -0.421 108.382 108.800 0.006 0.000 2.450 45 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.220 45 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.220 45 G C 0.269 175.169 174.900 -0.001 0.000 1.130 45 G CA 1.726 46.822 45.100 -0.007 0.000 0.760 45 G HN -0.389 7.900 8.290 -0.000 0.000 0.557 46 M N -0.831 118.774 119.600 0.008 0.000 2.134 46 M HA -0.099 4.376 4.480 -0.009 0.000 0.262 46 M C 2.077 178.381 176.300 0.007 0.000 1.076 46 M CA 1.348 56.650 55.300 0.004 0.000 1.143 46 M CB -0.000 32.608 32.600 0.013 0.000 1.346 46 M HN -0.809 7.363 8.290 0.017 0.128 0.421 47 L N -2.165 119.071 121.223 0.022 0.000 2.261 47 L HA -0.322 4.030 4.340 0.020 0.000 0.216 47 L C 2.022 178.903 176.870 0.018 0.000 1.114 47 L CA 2.278 57.132 54.840 0.024 0.000 0.777 47 L CB -1.088 40.994 42.059 0.037 0.000 0.910 47 L HN -0.095 8.153 8.230 0.031 0.000 0.440 48 L N -4.455 116.776 121.223 0.014 0.000 2.879 48 L HA -0.250 4.098 4.340 0.013 0.000 0.254 48 L C 0.229 177.101 176.870 0.003 0.000 1.157 48 L CA 1.118 55.964 54.840 0.009 0.000 0.886 48 L CB -1.274 40.786 42.059 0.003 0.000 1.076 48 L HN -0.246 7.960 8.230 0.015 0.032 0.446 49 E N -0.949 119.252 120.200 0.001 0.000 2.418 49 E HA -0.114 4.231 4.350 -0.008 0.000 0.197 49 E C 0.368 176.970 176.600 0.003 0.000 1.026 49 E CA 0.824 57.222 56.400 -0.003 0.000 0.862 49 E CB 0.338 30.034 29.700 -0.008 0.000 0.799 49 E HN -0.196 7.999 8.360 0.004 0.167 0.518 50 I N -1.307 119.268 120.570 0.009 0.000 3.076 50 I HA 0.050 4.227 4.170 0.012 0.000 0.313 50 I C -1.285 174.840 176.117 0.013 0.000 1.053 50 I CA -1.421 59.887 61.300 0.014 0.000 1.048 50 I CB 2.005 40.018 38.000 0.021 0.000 1.264 50 I HN -0.784 7.369 8.210 0.011 0.063 0.498 51 D N 1.716 122.126 120.400 0.016 0.000 2.382 51 D HA 0.009 4.653 4.640 0.008 0.000 0.245 51 D C 0.982 177.289 176.300 0.011 0.000 1.120 51 D CA 0.315 54.323 54.000 0.013 0.000 0.890 51 D CB 0.940 41.750 40.800 0.016 0.000 1.201 51 D HN 0.043 8.425 8.370 0.021 0.000 0.433 52 N N 3.040 121.741 118.700 0.003 0.000 2.247 52 N HA -0.365 4.377 4.740 0.002 0.000 0.189 52 N C 1.320 176.820 175.510 -0.017 0.000 1.009 52 N CA 2.818 55.866 53.050 -0.004 0.000 0.872 52 N CB -0.071 38.411 38.487 -0.008 0.000 0.980 52 N HN 0.492 8.873 8.380 0.002 0.000 0.436 53 S N -1.856 113.833 115.700 -0.018 0.000 2.428 53 S HA -0.174 4.239 4.470 -0.094 0.000 0.230 53 S C 1.944 176.526 174.600 -0.030 0.000 1.014 53 S CA 2.920 61.090 58.200 -0.050 0.000 0.957 53 S CB -0.496 62.689 63.200 -0.025 0.000 0.784 53 S HN 0.014 8.276 8.310 -0.006 0.044 0.499 54 E N 2.424 122.648 120.200 0.040 0.000 2.076 54 E HA -0.197 4.273 4.350 0.201 0.000 0.190 54 E C 2.216 178.864 176.600 0.079 0.000 0.979 54 E CA 2.958 59.418 56.400 0.100 0.000 0.807 54 E CB 0.106 29.851 29.700 0.075 0.000 0.761 54 E HN -0.097 8.137 8.360 0.030 0.143 0.454 55 L N -1.906 119.339 121.223 0.038 0.000 2.191 55 L HA -0.281 4.086 4.340 0.044 0.000 0.212 55 L C 2.313 179.195 176.870 0.020 0.000 1.103 55 L CA 3.319 58.179 54.840 0.033 0.000 0.769 55 L CB -0.658 41.416 42.059 0.026 0.000 0.908 55 L HN -0.659 7.587 8.230 0.027 0.000 0.438 56 L N -2.055 119.155 121.223 -0.022 0.000 2.056 56 L HA -0.440 3.881 4.340 -0.032 0.000 0.207 56 L C 2.335 179.182 176.870 -0.039 0.000 1.078 56 L CA 2.966 57.769 54.840 -0.062 0.000 0.749 56 L CB -0.939 41.036 42.059 -0.140 0.000 0.901 56 L HN -0.816 7.367 8.230 -0.034 0.027 0.433 57 H N -1.825 117.248 119.070 0.006 0.000 2.321 57 H HA -0.212 4.346 4.556 0.003 0.000 0.300 57 H C 2.720 178.050 175.328 0.003 0.000 1.087 57 H CA 3.497 59.548 56.048 0.004 0.000 1.319 57 H CB 0.178 29.942 29.762 0.004 0.000 1.379 57 H HN -0.797 7.382 8.280 -0.032 0.081 0.501 58 M N -2.237 117.445 119.600 0.136 0.000 2.132 58 M HA -0.179 4.342 4.480 0.068 0.000 0.263 58 M C 2.434 178.763 176.300 0.049 0.000 1.065 58 M CA 3.389 58.734 55.300 0.074 0.000 1.122 58 M CB 0.003 32.636 32.600 0.055 0.000 1.365 58 M HN -0.407 7.966 8.290 0.137 0.000 0.411 59 L N -2.558 118.689 121.223 0.039 0.000 2.187 59 L HA -0.223 4.126 4.340 0.014 0.000 0.213 59 L C 0.308 177.189 176.870 0.019 0.000 1.100 59 L CA 2.257 57.109 54.840 0.020 0.000 0.765 59 L CB 0.081 42.146 42.059 0.011 0.000 0.904 59 L HN -0.394 7.862 8.230 0.043 0.000 0.437 60 E N -2.524 117.697 120.200 0.035 0.000 2.474 60 E HA 0.038 4.400 4.350 0.020 0.000 0.195 60 E C -0.667 175.955 176.600 0.038 0.000 1.039 60 E CA -0.002 56.418 56.400 0.034 0.000 0.881 60 E CB 0.423 30.150 29.700 0.045 0.000 0.970 60 E HN -0.627 7.617 8.360 0.052 0.147 0.486 61 S N -1.077 114.647 115.700 0.039 0.000 2.775 61 S HA 0.456 4.939 4.470 0.020 0.000 0.277 61 S C -1.969 172.642 174.600 0.019 0.000 1.156 61 S CA -3.373 54.843 58.200 0.027 0.000 1.081 61 S CB 1.177 64.395 63.200 0.030 0.000 1.054 61 S HN -0.266 7.851 8.310 0.043 0.218 0.482 62 P HA -0.304 4.119 4.420 0.005 0.000 0.217 62 P C 0.925 178.229 177.300 0.006 0.000 1.148 62 P CA 2.338 65.441 63.100 0.006 0.000 0.828 62 P CB 0.114 31.814 31.700 0.001 0.000 0.783 63 E N -2.461 117.742 120.200 0.005 0.000 2.033 63 E HA -0.358 3.993 4.350 0.002 0.000 0.199 63 E C 2.273 178.876 176.600 0.006 0.000 1.011 63 E CA 3.132 59.533 56.400 0.003 0.000 0.815 63 E CB -1.443 28.257 29.700 -0.001 0.000 0.755 63 E HN 0.541 8.879 8.360 0.005 0.024 0.451 64 S N -0.143 115.562 115.700 0.010 0.000 2.436 64 S HA -0.105 4.371 4.470 0.010 0.000 0.228 64 S C 2.064 176.677 174.600 0.021 0.000 1.014 64 S CA 1.669 59.877 58.200 0.015 0.000 0.950 64 S CB 0.056 63.268 63.200 0.019 0.000 0.784 64 S HN -0.645 7.671 8.310 0.010 0.000 0.504 65 L N 3.193 124.429 121.223 0.021 0.000 1.955 65 L HA -0.378 3.977 4.340 0.026 0.000 0.213 65 L C 1.126 178.006 176.870 0.017 0.000 1.072 65 L CA 3.983 58.836 54.840 0.020 0.000 0.755 65 L CB -0.390 41.678 42.059 0.014 0.000 0.888 65 L HN 0.323 8.467 8.230 0.020 0.098 0.432 66 R N -2.533 117.974 120.500 0.012 0.000 2.120 66 R HA -0.362 3.985 4.340 0.012 0.000 0.234 66 R C 2.746 179.054 176.300 0.014 0.000 1.123 66 R CA 3.304 59.411 56.100 0.011 0.000 0.975 66 R CB -0.402 29.902 30.300 0.007 0.000 0.866 66 R HN 0.239 8.409 8.270 0.009 0.105 0.446 67 S N -0.649 115.059 115.700 0.014 0.000 2.365 67 S HA -0.375 4.102 4.470 0.013 0.000 0.225 67 S C 1.792 176.403 174.600 0.018 0.000 1.039 67 S CA 3.612 61.821 58.200 0.014 0.000 1.033 67 S CB -0.385 62.823 63.200 0.012 0.000 0.887 67 S HN -0.459 7.759 8.310 0.013 0.100 0.447 68 K N 0.020 120.433 120.400 0.021 0.000 2.044 68 K HA -0.157 4.177 4.320 0.023 0.000 0.204 68 K C 2.279 178.896 176.600 0.028 0.000 1.045 68 K CA 2.643 58.945 56.287 0.025 0.000 0.951 68 K CB 0.139 32.656 32.500 0.028 0.000 0.738 68 K HN -0.614 7.649 8.250 0.022 0.000 0.443 69 V N 1.360 121.292 119.914 0.029 0.000 2.255 69 V HA -0.598 3.546 4.120 0.040 0.000 0.247 69 V C 1.736 177.849 176.094 0.031 0.000 1.051 69 V CA 4.429 66.749 62.300 0.033 0.000 1.018 69 V CB -0.444 31.396 31.823 0.028 0.000 0.641 69 V HN -0.216 7.990 8.190 0.026 0.000 0.445 70 D N -1.438 118.977 120.400 0.025 0.000 2.127 70 D HA -0.359 4.296 4.640 0.024 0.000 0.190 70 D C 2.423 178.739 176.300 0.027 0.000 1.000 70 D CA 3.453 57.467 54.000 0.023 0.000 0.839 70 D CB -0.338 40.472 40.800 0.018 0.000 0.955 70 D HN 0.221 8.480 8.370 0.022 0.124 0.446 71 E N -1.245 118.971 120.200 0.026 0.000 2.086 71 E HA -0.402 3.965 4.350 0.028 0.000 0.200 71 E C 2.188 178.810 176.600 0.036 0.000 1.012 71 E CA 2.641 59.059 56.400 0.029 0.000 0.812 71 E CB -0.427 29.289 29.700 0.027 0.000 0.743 71 E HN -0.780 7.594 8.360 0.024 0.000 0.453 72 A N -0.788 122.054 122.820 0.037 0.000 1.884 72 A HA -0.396 3.950 4.320 0.043 0.000 0.219 72 A C 2.173 179.784 177.584 0.045 0.000 1.197 72 A CA 3.320 55.383 52.037 0.043 0.000 0.637 72 A CB -0.594 18.434 19.000 0.047 0.000 0.827 72 A HN -0.157 7.941 8.150 0.035 0.073 0.450 73 V N -4.094 115.844 119.914 0.042 0.000 2.324 73 V HA -0.458 3.687 4.120 0.042 0.000 0.250 73 V C 1.674 177.789 176.094 0.035 0.000 1.060 73 V CA 3.666 65.989 62.300 0.039 0.000 1.042 73 V CB -0.235 31.609 31.823 0.034 0.000 0.650 73 V HN -0.524 7.611 8.190 0.039 0.078 0.450 74 A N -0.906 121.935 122.820 0.034 0.000 1.840 74 A HA -0.203 4.132 4.320 0.025 0.000 0.214 74 A C 1.881 179.490 177.584 0.042 0.000 1.198 74 A CA 2.773 54.828 52.037 0.031 0.000 0.608 74 A CB -0.852 18.165 19.000 0.028 0.000 0.839 74 A HN -0.493 7.574 8.150 0.034 0.103 0.443 75 V N 0.125 120.074 119.914 0.059 0.000 2.214 75 V HA -0.447 3.742 4.120 0.114 0.000 0.245 75 V C 1.769 177.931 176.094 0.113 0.000 1.047 75 V CA 3.272 65.632 62.300 0.101 0.000 0.998 75 V CB -0.497 31.386 31.823 0.101 0.000 0.633 75 V HN 0.161 8.382 8.190 0.053 0.000 0.446 76 L N -0.589 120.687 121.223 0.087 0.000 2.013 76 L HA -0.395 4.055 4.340 0.104 -0.047 0.212 76 L C 2.264 179.173 176.870 0.065 0.000 1.073 76 L CA 3.462 58.351 54.840 0.081 0.000 0.753 76 L CB -0.538 41.556 42.059 0.058 0.000 0.890 76 L HN -0.066 8.207 8.230 0.071 0.000 0.432 77 Q N -4.222 115.606 119.800 0.046 0.000 2.152 77 Q HA -0.354 4.002 4.340 0.027 0.000 0.206 77 Q C 0.848 176.858 176.000 0.016 0.000 0.985 77 Q CA 2.704 58.524 55.803 0.028 0.000 0.863 77 Q CB 0.167 28.918 28.738 0.021 0.000 0.904 77 Q HN -0.405 7.889 8.270 0.047 0.004 0.422 78 A N -2.320 120.508 122.820 0.013 0.000 1.844 78 A HA -0.074 4.219 4.320 -0.045 0.000 0.212 78 A C 1.527 179.076 177.584 -0.058 0.000 1.221 78 A CA 1.750 53.762 52.037 -0.040 0.000 0.607 78 A CB -0.068 18.888 19.000 -0.073 0.000 0.878 78 A HN -0.456 7.585 8.150 0.033 0.129 0.451 79 H N -2.558 116.516 119.070 0.006 0.000 2.276 79 H HA -0.158 4.401 4.556 0.004 0.000 0.301 79 H C 1.806 177.137 175.328 0.004 0.000 1.073 79 H CA 3.207 59.258 56.048 0.005 0.000 1.311 79 H CB 0.553 30.319 29.762 0.006 0.000 1.379 79 H HN 0.181 8.425 8.280 0.118 0.107 0.494 80 Q N -0.062 119.825 119.800 0.145 0.000 2.815 80 Q HA -0.012 4.372 4.340 0.073 0.000 0.235 80 Q C -1.632 174.396 176.000 0.047 0.000 1.354 80 Q CA -0.728 55.122 55.803 0.077 0.000 0.953 80 Q CB -1.713 27.060 28.738 0.059 0.000 1.613 80 Q HN -0.063 8.226 8.270 0.164 0.080 0.572 81 A N 1.222 124.064 122.820 0.036 0.000 2.464 81 A HA 0.240 4.570 4.320 0.017 0.000 0.268 81 A C -1.333 176.259 177.584 0.013 0.000 1.244 81 A CA -1.058 50.989 52.037 0.018 0.000 0.871 81 A CB 1.736 20.739 19.000 0.006 0.000 1.400 81 A HN -0.356 7.782 8.150 0.044 0.038 0.455 82 K N 0.271 120.675 120.400 0.007 0.000 2.451 82 K HA -0.068 4.256 4.320 0.005 0.000 0.280 82 K C 0.432 177.035 176.600 0.005 0.000 1.020 82 K CA 0.113 56.403 56.287 0.005 0.000 1.008 82 K CB 0.270 32.771 32.500 0.001 0.000 0.917 82 K HN 0.233 8.485 8.250 0.004 0.000 0.478 83 E N 4.095 124.299 120.200 0.006 0.000 1.985 83 E HA -0.154 4.201 4.350 0.009 0.000 0.268 83 E C 0.357 176.959 176.600 0.003 0.000 1.219 83 E CA 0.321 56.725 56.400 0.006 0.000 0.942 83 E CB -0.120 29.583 29.700 0.006 0.000 1.045 83 E HN 0.390 8.753 8.360 0.005 0.000 0.413 84 A N 5.517 128.338 122.820 0.003 0.000 2.239 84 A HA -0.122 4.198 4.320 0.000 0.000 0.209 84 A C 0.601 178.186 177.584 0.001 0.000 1.171 84 A CA 0.721 52.759 52.037 0.001 0.000 0.768 84 A CB -0.002 18.997 19.000 -0.001 0.000 0.790 84 A HN 0.468 8.620 8.150 0.003 0.000 0.478 85 A N -1.284 121.537 122.820 0.003 0.000 2.900 85 A HA 0.041 4.362 4.320 0.002 0.000 0.246 85 A C -0.100 177.485 177.584 0.001 0.000 1.725 85 A CA -0.064 51.974 52.037 0.002 0.000 1.400 85 A CB -1.552 17.451 19.000 0.004 0.000 0.973 85 A HN -0.106 7.935 8.150 0.004 0.111 0.635 86 Q N -0.021 119.779 119.800 0.001 0.000 2.162 86 Q HA 0.172 4.512 4.340 0.000 0.000 0.197 86 Q C -0.345 175.655 176.000 0.000 0.000 1.013 86 Q CA -0.530 55.273 55.803 0.000 0.000 1.040 86 Q CB 0.753 29.491 28.738 -0.000 0.000 1.114 86 Q HN -0.338 7.828 8.270 0.001 0.103 0.547 87 K N 0.240 120.640 120.400 -0.000 0.000 2.168 87 K HA 0.077 4.397 4.320 -0.000 0.000 0.258 87 K C -0.260 176.340 176.600 -0.000 0.000 1.010 87 K CA -0.555 55.731 56.287 -0.000 0.000 0.929 87 K CB 0.354 32.854 32.500 -0.000 0.000 0.998 87 K HN 0.122 8.372 8.250 -0.000 0.000 0.479 88 A N 1.462 124.282 122.820 -0.000 0.000 2.371 88 A HA 0.042 4.361 4.320 -0.001 0.000 0.257 88 A C 0.364 177.948 177.584 -0.001 0.000 1.089 88 A CA -0.018 52.019 52.037 -0.000 0.000 0.794 88 A CB 0.654 19.654 19.000 -0.000 0.000 1.029 88 A HN 0.262 8.412 8.150 -0.000 0.000 0.488 89 V N -0.049 119.864 119.914 -0.001 0.000 3.141 89 V HA -0.232 3.887 4.120 -0.001 0.000 0.265 89 V C 0.643 176.736 176.094 -0.001 0.000 1.126 89 V CA 1.171 63.470 62.300 -0.001 0.000 1.141 89 V CB -0.105 31.717 31.823 -0.001 0.000 0.743 89 V HN 0.216 8.406 8.190 -0.001 0.000 0.492 90 N N 0.646 119.346 118.700 -0.001 0.000 2.994 90 N HA 0.106 4.846 4.740 -0.001 0.000 0.306 90 N C -1.450 174.060 175.510 -0.000 0.000 1.348 90 N CA -0.212 52.837 53.050 -0.001 0.000 1.109 90 N CB -0.997 37.490 38.487 -0.001 0.000 1.415 90 N HN -0.018 8.307 8.380 -0.001 0.055 0.529 91 S N 1.186 116.886 115.700 -0.000 0.000 2.422 91 S HA 0.066 4.536 4.470 -0.000 0.000 0.298 91 S C -0.802 173.798 174.600 -0.000 0.000 1.118 91 S CA -0.137 58.063 58.200 -0.000 0.000 1.083 91 S CB 1.090 64.290 63.200 -0.000 0.000 0.971 91 S HN -0.564 7.666 8.310 -0.000 0.080 0.478 92 A N 6.601 129.420 122.820 -0.000 0.000 2.522 92 A HA 0.017 4.337 4.320 -0.000 0.000 0.256 92 A C 0.371 177.955 177.584 -0.000 0.000 1.086 92 A CA 0.707 52.744 52.037 -0.000 0.000 0.763 92 A CB 0.209 19.209 19.000 -0.000 0.000 1.024 92 A HN 0.521 8.671 8.150 -0.000 0.000 0.502 93 T N 0.909 115.463 114.554 -0.000 0.000 3.071 93 T HA -0.039 4.311 4.350 -0.000 0.000 0.239 93 T C 0.893 175.593 174.700 -0.000 0.000 0.997 93 T CA -0.200 61.900 62.100 -0.000 0.000 1.134 93 T CB 0.430 69.298 68.868 -0.000 0.000 0.928 93 T HN 0.149 8.389 8.240 -0.000 0.000 0.453 94 G N 3.850 112.650 108.800 -0.000 0.000 2.333 94 G HA2 0.055 4.015 3.960 -0.000 0.000 0.290 94 G HA3 0.055 4.015 3.960 -0.000 0.000 0.290 94 G C -0.547 174.352 174.900 -0.000 0.000 1.150 94 G CA -0.502 44.598 45.100 -0.000 0.000 0.895 94 G HN -0.286 8.004 8.290 -0.000 0.000 0.444 95 V N 2.681 122.595 119.914 -0.000 0.000 2.432 95 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 95 V C -1.131 174.963 176.094 -0.000 0.000 1.046 95 V CA -4.907 57.392 62.300 -0.000 0.000 0.945 95 V CB 0.325 32.147 31.823 -0.000 0.000 0.992 95 V HN 0.007 8.197 8.190 -0.000 0.000 0.471 96 P HA 0.167 4.587 4.420 -0.000 0.000 0.252 96 P C -0.992 176.308 177.300 -0.000 0.000 1.694 96 P CA -0.131 62.969 63.100 -0.000 0.000 1.163 96 P CB -1.299 30.401 31.700 -0.000 0.000 1.934 97 T N 2.102 116.656 114.554 -0.000 0.000 2.893 97 T HA 0.182 4.532 4.350 -0.000 0.000 0.281 97 T C -0.505 174.195 174.700 -0.000 0.000 1.027 97 T CA -0.971 61.129 62.100 -0.000 0.000 0.953 97 T CB 1.099 69.966 68.868 -0.000 0.000 1.434 97 T HN -0.068 8.140 8.240 -0.000 0.032 0.597 98 V N 0.000 119.914 119.914 -0.000 0.000 2.409 98 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 98 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 98 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 98 V HN 0.000 8.190 8.190 -0.000 0.000 0.556