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 2hdm_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSEVSDKRTc VSLTTQRLPc SRIKTYTITE GSLRAVIFIT KRGLKVcADP DATA SEQUENCE QATWVRDcVR SMDRKSNTRN NMIQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 2 G C 0.000 174.905 174.900 0.008 0.000 0.000 2 G CA 0.000 45.104 45.100 0.007 0.000 0.000 3 S N 0.744 116.451 115.700 0.010 0.000 2.540 3 S HA 0.138 4.615 4.470 0.011 0.000 0.218 3 S C 1.738 176.344 174.600 0.012 0.000 0.977 3 S CA 0.381 58.588 58.200 0.012 0.000 0.918 3 S CB 0.750 63.960 63.200 0.017 0.000 0.806 3 S HN -0.016 8.301 8.310 0.011 0.000 0.496 4 E N 2.089 122.295 120.200 0.010 0.000 2.021 4 E HA -0.223 4.133 4.350 0.010 0.000 0.200 4 E C 0.762 177.366 176.600 0.006 0.000 1.015 4 E CA 2.812 59.217 56.400 0.008 0.000 0.824 4 E CB -0.281 29.423 29.700 0.007 0.000 0.762 4 E HN 0.415 8.723 8.360 0.009 0.058 0.454 5 V N -8.038 111.878 119.914 0.003 0.000 2.914 5 V HA 0.326 4.446 4.120 -0.000 0.000 0.314 5 V C -0.562 175.532 176.094 0.001 0.000 1.084 5 V CA -0.611 61.689 62.300 0.001 0.000 0.963 5 V CB 2.869 34.691 31.823 -0.001 0.000 1.025 5 V HN -0.648 7.545 8.190 0.004 0.000 0.432 6 S N 3.342 119.041 115.700 -0.002 0.000 4.026 6 S HA 0.027 4.496 4.470 -0.001 0.000 0.198 6 S C 0.357 174.954 174.600 -0.004 0.000 1.069 6 S CA 0.354 58.553 58.200 -0.001 0.000 1.200 6 S CB 0.995 64.196 63.200 0.001 0.000 1.385 6 S HN 0.228 8.535 8.310 -0.004 0.000 0.449 7 D N 1.456 121.852 120.400 -0.007 0.000 5.703 7 D HA -0.300 4.332 4.640 -0.013 0.000 0.317 7 D C -0.642 175.653 176.300 -0.009 0.000 2.508 7 D CA 1.597 55.591 54.000 -0.010 0.000 1.333 7 D CB -0.121 40.672 40.800 -0.012 0.000 1.145 7 D HN -0.295 8.071 8.370 -0.006 0.000 1.293 8 K N -1.235 119.158 120.400 -0.012 0.000 10.479 8 K HA -0.476 3.837 4.320 -0.012 0.000 0.489 8 K C -0.720 175.874 176.600 -0.010 0.000 0.452 8 K CA 1.990 58.270 56.287 -0.010 0.000 1.755 8 K CB -0.428 32.068 32.500 -0.007 0.000 0.798 8 K HN 0.286 8.528 8.250 -0.014 0.000 1.199 9 R N -0.187 120.309 120.500 -0.007 0.000 2.545 9 R HA 0.163 4.498 4.340 -0.008 0.000 0.289 9 R C -0.584 175.715 176.300 -0.001 0.000 1.327 9 R CA -0.562 55.535 56.100 -0.005 0.000 1.040 9 R CB 1.009 31.307 30.300 -0.003 0.000 1.176 9 R HN -0.109 8.158 8.270 -0.005 0.000 0.518 10 T N 1.783 116.337 114.554 -0.000 0.000 2.962 10 T HA -0.175 4.177 4.350 0.003 0.000 0.270 10 T C -0.013 174.693 174.700 0.009 0.000 1.088 10 T CA 1.494 63.597 62.100 0.004 0.000 1.127 10 T CB 0.422 69.293 68.868 0.005 0.000 0.883 10 T HN 0.349 8.586 8.240 -0.004 0.000 0.493 11 c N -2.382 116.224 118.600 0.011 0.000 3.090 11 c HA 0.439 5.019 4.570 0.016 0.000 0.305 11 c C -1.102 172.996 174.090 0.014 0.000 1.292 11 c CA -2.057 54.281 56.329 0.016 0.000 1.482 11 c CB 1.997 44.522 42.510 0.025 0.000 1.897 11 c HN -0.754 7.444 8.230 0.007 0.036 0.469 12 V N -5.721 114.203 119.914 0.016 0.000 3.604 12 V HA 0.310 4.436 4.120 0.011 0.000 0.277 12 V C -0.540 175.565 176.094 0.019 0.000 1.399 12 V CA 0.539 62.848 62.300 0.014 0.000 1.034 12 V CB 0.929 32.758 31.823 0.011 0.000 0.824 12 V HN -0.005 8.196 8.190 0.018 0.000 0.439 13 S N 0.784 116.499 115.700 0.025 0.000 2.541 13 S HA 0.029 4.516 4.470 0.028 0.000 0.283 13 S C -0.607 174.019 174.600 0.043 0.000 1.196 13 S CA -0.708 57.510 58.200 0.031 0.000 1.062 13 S CB 1.121 64.340 63.200 0.032 0.000 1.009 13 S HN -0.638 7.687 8.310 0.025 0.000 0.502 14 L N 2.161 123.413 121.223 0.048 0.000 2.346 14 L HA 0.152 4.659 4.340 0.074 -0.123 0.274 14 L C 0.236 177.157 176.870 0.085 0.000 1.007 14 L CA -0.627 54.252 54.840 0.065 0.000 0.818 14 L CB 2.269 44.359 42.059 0.052 0.000 1.284 14 L HN 0.153 8.408 8.230 0.042 0.000 0.424 15 T N 4.903 119.530 114.554 0.121 0.000 2.749 15 T HA 0.157 4.575 4.350 0.113 0.000 0.295 15 T C 0.057 174.876 174.700 0.198 0.000 0.936 15 T CA 0.831 63.021 62.100 0.150 0.000 1.060 15 T CB 0.470 69.450 68.868 0.186 0.000 0.904 15 T HN 0.790 8.985 8.240 0.137 0.127 0.500 16 T N 6.156 120.809 114.554 0.166 0.000 3.051 16 T HA -0.105 4.378 4.350 0.222 0.000 0.255 16 T C -0.787 174.064 174.700 0.252 0.000 1.085 16 T CA 2.169 64.387 62.100 0.196 0.000 1.109 16 T CB 0.428 69.366 68.868 0.116 0.000 0.921 16 T HN 0.450 8.762 8.240 0.121 0.000 0.488 17 Q N 1.004 120.891 119.800 0.145 0.000 2.471 17 Q HA 0.101 4.435 4.340 -0.009 0.000 0.223 17 Q C -1.223 174.693 176.000 -0.140 0.000 1.045 17 Q CA -0.197 55.611 55.803 0.008 0.000 0.956 17 Q CB 0.708 29.425 28.738 -0.035 0.000 1.249 17 Q HN -0.280 8.033 8.270 0.125 0.032 0.549 18 R N -0.816 119.367 120.500 -0.528 0.000 2.573 18 R HA 0.097 3.008 4.340 -2.381 0.000 0.272 18 R C -1.157 174.588 176.300 -0.925 0.000 1.009 18 R CA -0.528 54.763 56.100 -1.349 0.000 1.059 18 R CB 0.967 30.457 30.300 -1.350 0.000 1.112 18 R HN 0.225 8.264 8.270 -0.386 0.000 0.517 19 L N 0.668 121.155 121.223 -1.227 0.000 2.370 19 L HA 0.408 4.539 4.340 -0.349 0.000 0.266 19 L C -2.008 174.620 176.870 -0.404 0.000 1.002 19 L CA -3.285 51.249 54.840 -0.510 0.000 0.818 19 L CB 1.745 43.709 42.059 -0.159 0.000 1.325 19 L HN 0.051 6.784 8.230 -2.495 0.000 0.418 20 P HA 0.101 4.445 4.420 -0.126 0.000 0.265 20 P C 0.363 177.644 177.300 -0.031 0.000 1.193 20 P CA -0.725 62.309 63.100 -0.110 0.000 0.765 20 P CB 0.791 32.449 31.700 -0.069 0.000 0.823 21 c N 2.694 121.299 118.600 0.009 0.000 2.456 21 c HA -0.140 4.477 4.570 0.078 0.000 0.279 21 c C 2.187 176.301 174.090 0.040 0.000 1.427 21 c CA 1.311 57.672 56.329 0.053 0.000 1.778 21 c CB -1.461 41.089 42.510 0.068 0.000 1.842 21 c HN 0.424 8.650 8.230 -0.007 0.000 0.531 22 S N -0.516 115.198 115.700 0.023 0.000 2.522 22 S HA -0.237 4.254 4.470 0.034 0.000 0.227 22 S C 0.695 175.314 174.600 0.031 0.000 0.986 22 S CA 2.128 60.343 58.200 0.025 0.000 0.929 22 S CB -0.736 62.472 63.200 0.013 0.000 0.769 22 S HN 0.096 8.367 8.310 0.008 0.044 0.529 23 R N -0.729 119.789 120.500 0.029 0.000 2.300 23 R HA 0.032 4.394 4.340 0.036 0.000 0.199 23 R C -1.014 175.328 176.300 0.070 0.000 0.920 23 R CA -0.552 55.571 56.100 0.038 0.000 1.046 23 R CB 0.369 30.683 30.300 0.023 0.000 0.984 23 R HN -0.384 7.719 8.270 0.019 0.178 0.493 24 I N 0.615 121.234 120.570 0.081 0.000 2.587 24 I HA -0.243 4.138 4.170 0.171 -0.109 0.284 24 I C -0.169 176.038 176.117 0.149 0.000 1.134 24 I CA 0.267 61.651 61.300 0.140 0.000 1.410 24 I CB -1.572 36.511 38.000 0.138 0.000 1.392 24 I HN -0.829 7.245 8.210 0.063 0.174 0.545 25 K N 8.140 128.639 120.400 0.165 0.000 2.108 25 K HA 0.015 4.389 4.320 0.091 0.000 0.204 25 K C 0.196 176.871 176.600 0.124 0.000 1.036 25 K CA 0.349 56.707 56.287 0.118 0.000 0.965 25 K CB 1.734 34.293 32.500 0.098 0.000 0.804 25 K HN 0.862 9.136 8.250 0.198 0.095 0.454 26 T N -3.678 110.973 114.554 0.161 0.000 2.733 26 T HA 0.154 4.579 4.350 0.125 0.000 0.312 26 T C -2.687 172.099 174.700 0.143 0.000 1.590 26 T CA -0.898 61.264 62.100 0.103 0.000 1.005 26 T CB 1.197 70.056 68.868 -0.016 0.000 1.528 26 T HN -0.753 7.610 8.240 0.204 0.000 0.496 27 Y N -0.769 119.498 120.300 -0.056 0.000 2.576 27 Y HA 1.210 5.732 4.550 -0.352 -0.183 0.346 27 Y C -2.245 173.504 175.900 -0.252 0.000 1.018 27 Y CA -3.195 54.711 58.100 -0.324 0.000 1.050 27 Y CB 3.427 41.440 38.460 -0.746 0.000 1.280 27 Y HN -0.008 8.070 8.280 -0.337 0.000 0.474 28 T N 2.862 117.341 114.554 -0.124 0.000 3.011 28 T HA 0.337 4.590 4.350 -0.162 0.000 0.303 28 T C -2.039 172.647 174.700 -0.025 0.000 0.997 28 T CA -0.611 61.430 62.100 -0.098 0.000 1.007 28 T CB 2.031 70.837 68.868 -0.104 0.000 1.017 28 T HN 0.880 8.908 8.240 -0.173 0.108 0.443 29 I N 6.925 127.519 120.570 0.040 0.000 2.365 29 I HA 0.113 4.383 4.170 -0.054 -0.133 0.291 29 I C 0.307 176.412 176.117 -0.020 0.000 1.004 29 I CA -0.714 60.584 61.300 -0.003 0.000 1.311 29 I CB 1.193 39.208 38.000 0.024 0.000 1.401 29 I HN 0.413 8.662 8.210 0.064 0.000 0.491 30 T N 5.626 120.161 114.554 -0.031 0.000 2.767 30 T HA 0.337 4.674 4.350 -0.022 0.000 0.284 30 T C -0.705 173.983 174.700 -0.020 0.000 0.973 30 T CA -1.175 60.910 62.100 -0.024 0.000 0.996 30 T CB 1.400 70.255 68.868 -0.023 0.000 0.927 30 T HN 0.940 9.046 8.240 -0.041 0.109 0.456 31 E N 6.065 126.256 120.200 -0.015 0.000 2.166 31 E HA 0.319 4.660 4.350 -0.015 0.000 0.275 31 E C -0.779 175.814 176.600 -0.011 0.000 0.941 31 E CA -0.706 55.686 56.400 -0.013 0.000 0.784 31 E CB 2.099 31.792 29.700 -0.011 0.000 1.115 31 E HN 0.423 8.774 8.360 -0.015 0.000 0.399 32 G N 3.229 112.023 108.800 -0.010 0.000 2.825 32 G HA2 0.154 4.110 3.960 -0.007 0.000 0.100 32 G HA3 0.154 4.110 3.960 -0.008 0.000 0.100 32 G C -1.182 173.713 174.900 -0.007 0.000 1.195 32 G CA 0.543 45.638 45.100 -0.008 0.000 1.317 32 G HN 0.005 8.289 8.290 -0.011 0.000 0.632 33 S N -0.501 115.196 115.700 -0.006 0.000 2.475 33 S HA 0.143 4.609 4.470 -0.006 0.000 0.224 33 S C -0.299 174.298 174.600 -0.006 0.000 1.042 33 S CA 0.326 58.523 58.200 -0.005 0.000 0.935 33 S CB 0.793 63.991 63.200 -0.004 0.000 0.801 33 S HN -0.172 8.135 8.310 -0.006 0.000 0.509 34 L N 3.051 124.270 121.223 -0.006 0.000 2.294 34 L HA 0.177 4.514 4.340 -0.006 0.000 0.283 34 L C -1.622 175.243 176.870 -0.009 0.000 1.015 34 L CA -0.747 54.089 54.840 -0.006 0.000 0.831 34 L CB 0.847 42.905 42.059 -0.002 0.000 1.217 34 L HN -0.569 7.657 8.230 -0.005 0.000 0.420 35 R N 7.683 128.175 120.500 -0.013 0.000 2.221 35 R HA 0.417 4.955 4.340 -0.019 -0.210 0.327 35 R C -1.359 174.927 176.300 -0.023 0.000 1.033 35 R CA -0.512 55.576 56.100 -0.020 0.000 0.887 35 R CB 0.691 30.977 30.300 -0.024 0.000 1.057 35 R HN 0.245 8.507 8.270 -0.012 0.000 0.455 36 A N 7.109 129.913 122.820 -0.027 0.000 2.371 36 A HA 0.282 4.586 4.320 -0.026 0.000 0.311 36 A C -2.464 175.086 177.584 -0.057 0.000 1.068 36 A CA -1.370 50.650 52.037 -0.028 0.000 0.744 36 A CB 3.723 22.717 19.000 -0.010 0.000 1.239 36 A HN 0.169 8.304 8.150 -0.026 0.000 0.435 37 V N 4.578 124.441 119.914 -0.084 0.000 2.350 37 V HA 0.429 4.594 4.120 -0.165 -0.144 0.276 37 V C -1.952 174.008 176.094 -0.224 0.000 1.028 37 V CA -2.046 60.136 62.300 -0.197 0.000 0.860 37 V CB 2.479 34.111 31.823 -0.320 0.000 0.990 37 V HN -0.138 8.019 8.190 -0.055 0.000 0.453 38 I N 9.980 130.416 120.570 -0.222 0.000 2.342 38 I HA 0.260 4.557 4.170 -0.008 -0.133 0.291 38 I C -1.325 174.640 176.117 -0.255 0.000 1.010 38 I CA -0.308 60.917 61.300 -0.125 0.000 1.308 38 I CB 0.678 38.648 38.000 -0.049 0.000 1.400 38 I HN 1.047 9.042 8.210 -0.189 0.101 0.488 39 F N 7.152 127.151 119.950 0.082 0.000 2.444 39 F HA 0.595 5.374 4.527 0.141 -0.167 0.342 39 F C -0.461 175.391 175.800 0.087 0.000 1.121 39 F CA -1.715 56.348 58.000 0.105 0.000 0.997 39 F CB 2.891 41.954 39.000 0.104 0.000 1.130 39 F HN 0.907 9.245 8.300 0.251 0.112 0.454 40 I N 2.800 123.521 120.570 0.251 0.000 2.396 40 I HA 0.493 4.889 4.170 0.143 -0.139 0.292 40 I C -0.027 176.197 176.117 0.179 0.000 0.999 40 I CA -1.955 59.444 61.300 0.165 0.000 1.310 40 I CB -0.043 38.014 38.000 0.096 0.000 1.404 40 I HN 1.000 9.355 8.210 0.243 0.000 0.496 41 T N 5.806 120.441 114.554 0.135 0.000 2.874 41 T HA 0.460 5.072 4.350 0.126 -0.187 0.281 41 T C 1.540 176.287 174.700 0.079 0.000 0.994 41 T CA -1.705 60.460 62.100 0.108 0.000 1.015 41 T CB 2.158 71.077 68.868 0.085 0.000 1.028 41 T HN 0.772 9.082 8.240 0.117 0.000 0.523 42 K N 5.370 125.809 120.400 0.065 0.000 2.360 42 K HA -0.221 4.130 4.320 0.052 0.000 0.201 42 K C 0.984 177.607 176.600 0.038 0.000 1.046 42 K CA 2.274 58.590 56.287 0.049 0.000 0.945 42 K CB -0.048 32.476 32.500 0.041 0.000 0.750 42 K HN 0.341 8.630 8.250 0.065 0.000 0.464 43 R N -2.529 117.994 120.500 0.037 0.000 2.236 43 R HA -0.129 4.226 4.340 0.024 0.000 0.208 43 R C 0.585 176.904 176.300 0.031 0.000 1.036 43 R CA 0.493 56.611 56.100 0.030 0.000 1.001 43 R CB 0.640 30.956 30.300 0.027 0.000 0.896 43 R HN -0.714 7.528 8.270 0.043 0.053 0.464 44 G N -2.166 106.657 108.800 0.038 0.000 2.159 44 G HA2 -0.360 3.623 3.960 0.038 0.000 0.227 44 G HA3 -0.360 3.617 3.960 0.028 0.000 0.227 44 G C -1.829 173.094 174.900 0.038 0.000 0.986 44 G CA -0.113 45.008 45.100 0.035 0.000 0.651 44 G HN 0.085 8.219 8.290 0.046 0.184 0.523 45 L N -1.082 120.169 121.223 0.046 0.000 2.360 45 L HA 0.264 4.627 4.340 0.039 0.000 0.271 45 L C -1.023 175.886 176.870 0.065 0.000 1.057 45 L CA -1.837 53.032 54.840 0.048 0.000 0.803 45 L CB 1.491 43.576 42.059 0.045 0.000 1.207 45 L HN -0.648 7.564 8.230 0.049 0.047 0.445 46 K N 1.828 122.264 120.400 0.061 0.000 2.156 46 K HA 0.201 4.686 4.320 0.095 -0.108 0.271 46 K C -1.562 175.094 176.600 0.093 0.000 0.995 46 K CA -1.425 54.907 56.287 0.077 0.000 0.890 46 K CB 0.718 33.251 32.500 0.054 0.000 1.073 46 K HN 0.052 8.331 8.250 0.050 0.000 0.454 47 V N 2.542 122.536 119.914 0.135 0.000 2.769 47 V HA 0.216 4.408 4.120 0.121 0.000 0.312 47 V C -1.944 174.258 176.094 0.180 0.000 1.061 47 V CA -1.358 61.037 62.300 0.159 0.000 0.931 47 V CB 4.575 36.517 31.823 0.199 0.000 1.010 47 V HN 0.832 9.009 8.190 0.158 0.108 0.433 48 c N 4.020 122.714 118.600 0.158 0.000 2.369 48 c HA 0.498 5.255 4.570 0.127 -0.111 0.322 48 c C -1.401 172.791 174.090 0.170 0.000 1.258 48 c CA -1.063 55.347 56.329 0.136 0.000 1.487 48 c CB 0.693 43.250 42.510 0.078 0.000 2.165 48 c HN 0.939 9.254 8.230 0.141 0.000 0.483 49 A N 3.316 126.252 122.820 0.192 0.000 2.413 49 A HA 0.610 5.265 4.320 0.176 -0.229 0.307 49 A C -2.693 174.933 177.584 0.069 0.000 1.087 49 A CA -2.222 49.921 52.037 0.176 0.000 0.750 49 A CB 3.970 23.102 19.000 0.220 0.000 1.296 49 A HN 1.160 9.302 8.150 0.166 0.108 0.423 50 D N 0.265 120.681 120.400 0.028 0.000 2.358 50 D HA 0.266 4.906 4.640 -0.000 0.000 0.258 50 D C 0.074 176.321 176.300 -0.088 0.000 1.223 50 D CA -2.106 51.886 54.000 -0.013 0.000 0.886 50 D CB 1.566 42.375 40.800 0.016 0.000 1.120 50 D HN -0.306 8.103 8.370 0.064 0.000 0.482 51 P HA -0.148 4.194 4.420 -0.131 0.000 0.226 51 P C -0.397 176.836 177.300 -0.112 0.000 1.153 51 P CA 1.296 64.332 63.100 -0.107 0.000 0.777 51 P CB 0.269 31.918 31.700 -0.085 0.000 0.794 52 Q N -4.173 115.577 119.800 -0.083 0.000 2.280 52 Q HA 0.050 4.347 4.340 -0.072 0.000 0.201 52 Q C -0.434 175.526 176.000 -0.067 0.000 0.890 52 Q CA -1.597 54.167 55.803 -0.065 0.000 0.947 52 Q CB -0.619 28.098 28.738 -0.035 0.000 1.081 52 Q HN -0.486 7.840 8.270 -0.066 -0.096 0.502 53 A N 1.383 124.134 122.820 -0.115 0.000 2.409 53 A HA 0.112 4.428 4.320 -0.007 0.000 0.262 53 A C 0.286 177.775 177.584 -0.159 0.000 1.113 53 A CA -0.199 51.770 52.037 -0.112 0.000 0.790 53 A CB 0.702 19.591 19.000 -0.186 0.000 1.046 53 A HN -0.455 7.475 8.150 -0.145 0.133 0.496 54 T N 6.630 121.172 114.554 -0.020 0.000 2.759 54 T HA -0.397 3.934 4.350 -0.032 0.000 0.269 54 T C 1.160 175.865 174.700 0.008 0.000 1.042 54 T CA 4.476 66.577 62.100 0.002 0.000 1.140 54 T CB -0.079 68.824 68.868 0.058 0.000 0.864 54 T HN 0.527 8.797 8.240 0.050 0.000 0.455 55 W N -0.914 120.359 121.300 -0.044 0.000 2.436 55 W HA -0.066 4.742 4.660 -0.059 -0.183 0.284 55 W C 0.838 177.298 176.519 -0.099 0.000 1.225 55 W CA 1.927 59.231 57.345 -0.068 0.000 1.271 55 W CB -1.388 28.026 29.460 -0.077 0.000 1.114 55 W HN -0.232 8.074 8.180 0.246 0.021 0.559 56 V N 3.585 122.854 119.914 -1.075 0.000 2.358 56 V HA -0.486 2.838 4.120 -1.326 0.000 0.246 56 V C 2.412 178.256 176.094 -0.417 0.000 1.047 56 V CA 3.673 65.360 62.300 -1.022 0.000 1.035 56 V CB -0.936 30.341 31.823 -0.910 0.000 0.658 56 V HN -0.493 6.875 8.190 -1.197 0.104 0.452 57 R N -0.557 119.773 120.500 -0.284 0.000 2.105 57 R HA -0.397 3.843 4.340 -0.167 0.000 0.239 57 R C 2.793 179.027 176.300 -0.110 0.000 1.135 57 R CA 4.127 60.130 56.100 -0.161 0.000 0.967 57 R CB -0.472 29.762 30.300 -0.110 0.000 0.861 57 R HN 0.235 8.320 8.270 -0.310 0.000 0.442 58 D N -0.107 120.244 120.400 -0.083 0.000 2.097 58 D HA -0.162 4.468 4.640 -0.016 0.000 0.195 58 D C 2.233 178.517 176.300 -0.027 0.000 0.989 58 D CA 3.356 57.340 54.000 -0.026 0.000 0.827 58 D CB -0.150 40.666 40.800 0.027 0.000 0.966 58 D HN -0.224 8.012 8.370 -0.091 0.079 0.456 59 c N 0.107 118.664 118.600 -0.072 0.000 2.492 59 c HA 0.041 4.621 4.570 0.018 0.000 0.279 59 c C 2.352 176.457 174.090 0.025 0.000 1.335 59 c CA 3.040 59.344 56.329 -0.041 0.000 1.734 59 c CB -0.847 41.564 42.510 -0.164 0.000 2.027 59 c HN -0.147 7.915 8.230 -0.139 0.085 0.496 60 V N 0.420 120.301 119.914 -0.055 0.000 2.626 60 V HA -0.340 3.512 4.120 -0.447 0.000 0.252 60 V C 1.790 177.754 176.094 -0.217 0.000 1.067 60 V CA 3.908 66.001 62.300 -0.345 0.000 1.081 60 V CB -0.272 31.243 31.823 -0.513 0.000 0.686 60 V HN 0.887 8.893 8.190 -0.114 0.116 0.468 61 R N -2.111 118.343 120.500 -0.077 0.000 2.189 61 R HA -0.009 4.341 4.340 0.016 0.000 0.203 61 R C 2.392 178.723 176.300 0.051 0.000 1.012 61 R CA 0.852 56.950 56.100 -0.004 0.000 1.015 61 R CB -0.839 29.450 30.300 -0.020 0.000 0.938 61 R HN -0.565 7.618 8.270 -0.083 0.037 0.472 62 S N 1.555 117.289 115.700 0.056 0.000 2.356 62 S HA -0.251 4.254 4.470 0.058 0.000 0.223 62 S C 2.138 176.808 174.600 0.117 0.000 1.032 62 S CA 3.627 61.872 58.200 0.075 0.000 1.005 62 S CB -0.142 63.098 63.200 0.067 0.000 0.867 62 S HN 0.070 8.199 8.310 0.033 0.201 0.449 63 M N -0.743 118.973 119.600 0.194 0.000 2.229 63 M HA -0.194 4.386 4.480 0.167 0.000 0.264 63 M C 1.945 178.379 176.300 0.223 0.000 1.063 63 M CA 1.560 57.008 55.300 0.246 0.000 1.114 63 M CB -1.240 31.614 32.600 0.424 0.000 1.387 63 M HN 0.178 8.590 8.290 0.204 0.000 0.420 64 D N -0.083 120.476 120.400 0.265 0.000 2.144 64 D HA -0.256 4.498 4.640 0.191 0.000 0.199 64 D C 2.808 179.167 176.300 0.099 0.000 0.984 64 D CA 3.391 57.503 54.000 0.186 0.000 0.834 64 D CB 0.127 41.023 40.800 0.161 0.000 0.955 64 D HN -0.459 7.996 8.370 0.282 0.084 0.465 65 R N -0.859 119.691 120.500 0.084 0.000 2.115 65 R HA -0.236 4.279 4.340 0.045 -0.147 0.230 65 R C 1.795 178.124 176.300 0.049 0.000 1.111 65 R CA 2.543 58.676 56.100 0.055 0.000 0.976 65 R CB -0.023 30.306 30.300 0.048 0.000 0.870 65 R HN -0.125 7.992 8.270 0.096 0.211 0.445 66 K N -3.126 117.311 120.400 0.060 0.000 2.365 66 K HA -0.189 4.154 4.320 0.038 0.000 0.199 66 K C 0.770 177.390 176.600 0.034 0.000 1.045 66 K CA 2.262 58.577 56.287 0.047 0.000 0.962 66 K CB -0.188 32.345 32.500 0.055 0.000 0.759 66 K HN -0.348 7.826 8.250 0.080 0.124 0.469 67 S N -3.746 111.977 115.700 0.038 0.000 2.558 67 S HA 0.014 4.490 4.470 0.010 0.000 0.217 67 S C 0.485 175.096 174.600 0.018 0.000 0.975 67 S CA 0.942 59.154 58.200 0.020 0.000 0.912 67 S CB 0.108 63.318 63.200 0.017 0.000 0.776 67 S HN -0.589 7.563 8.310 0.055 0.190 0.526 68 N N 0.628 119.342 118.700 0.024 0.000 2.135 68 N HA -0.059 4.691 4.740 0.016 0.000 0.186 68 N C -0.168 175.351 175.510 0.014 0.000 1.027 68 N CA 2.158 55.219 53.050 0.019 0.000 0.849 68 N CB 0.628 39.128 38.487 0.021 0.000 1.002 68 N HN -0.554 7.669 8.380 0.031 0.176 0.425 69 T N 0.645 115.207 114.554 0.015 0.000 2.909 69 T HA 0.123 4.479 4.350 0.010 0.000 0.289 69 T C -0.793 173.912 174.700 0.009 0.000 1.005 69 T CA -0.746 61.361 62.100 0.012 0.000 1.084 69 T CB 0.640 69.515 68.868 0.013 0.000 0.975 69 T HN -0.859 7.393 8.240 0.019 0.000 0.509 70 R N 5.169 125.672 120.500 0.006 0.000 2.593 70 R HA 0.093 4.434 4.340 0.002 0.000 0.282 70 R C -1.104 175.198 176.300 0.004 0.000 1.300 70 R CA -0.274 55.828 56.100 0.003 0.000 1.221 70 R CB -1.089 29.211 30.300 0.001 0.000 1.157 70 R HN 0.332 8.605 8.270 0.006 0.000 0.555 71 N N 2.626 121.329 118.700 0.005 0.000 3.261 71 N HA -0.045 4.697 4.740 0.003 0.000 0.227 71 N C -1.911 173.603 175.510 0.006 0.000 1.338 71 N CA 0.571 53.624 53.050 0.005 0.000 0.833 71 N CB 0.877 39.368 38.487 0.007 0.000 1.606 71 N HN -0.222 8.125 8.380 0.005 0.037 0.649 72 N N 5.382 124.084 118.700 0.003 0.000 2.564 72 N HA 0.238 4.983 4.740 0.008 0.000 0.248 72 N C -1.014 174.497 175.510 0.003 0.000 0.986 72 N CA -0.310 52.742 53.050 0.003 0.000 0.921 72 N CB 1.324 39.808 38.487 -0.006 0.000 1.136 72 N HN 0.103 8.483 8.380 0.000 0.000 0.509 73 M N 5.752 125.357 119.600 0.008 0.000 2.383 73 M HA 0.110 4.594 4.480 0.006 0.000 0.337 73 M C -0.754 175.552 176.300 0.009 0.000 1.422 73 M CA 0.039 55.344 55.300 0.009 0.000 1.333 73 M CB -0.418 32.189 32.600 0.012 0.000 1.488 73 M HN 0.568 8.865 8.290 0.012 0.000 0.454 74 I N 3.646 124.219 120.570 0.004 0.000 2.282 74 I HA 0.362 4.537 4.170 0.009 0.000 0.290 74 I C -0.968 175.152 176.117 0.006 0.000 1.090 74 I CA -0.397 60.906 61.300 0.004 0.000 1.231 74 I CB -0.775 37.222 38.000 -0.005 0.000 1.434 74 I HN 0.183 8.394 8.210 0.001 0.000 0.487 75 Q N 0.000 119.806 119.800 0.011 0.000 0.000 75 Q HA 0.000 4.345 4.340 0.008 0.000 0.000 75 Q CA 0.000 55.809 55.803 0.011 0.000 0.000 75 Q CB 0.000 28.744 28.738 0.010 0.000 0.000 75 Q HN 0.000 8.279 8.270 0.015 0.000 0.000