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 1rqs_9_A DATA FIRST_RESID 47 DATA SEQUENCE AAEEKTEFDV ILKAAGANKV AVIKAVRGAT GLGLKEAKDL VESAPAALKE DATA SEQUENCE GVSKDDAEAL KKALEEAGAE VEVK 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 47 A HA 0.000 4.327 4.320 0.012 0.000 0.000 47 A C 0.000 177.591 177.584 0.011 0.000 0.000 47 A CA 0.000 52.043 52.037 0.011 0.000 0.000 47 A CB 0.000 19.008 19.000 0.013 0.000 0.000 48 A N -0.396 122.434 122.820 0.017 0.000 2.734 48 A HA -0.065 4.268 4.320 0.023 0.000 0.294 48 A C -1.316 176.277 177.584 0.014 0.000 1.455 48 A CA 0.540 52.587 52.037 0.017 0.000 0.730 48 A CB -0.849 18.159 19.000 0.013 0.000 1.077 48 A HN 0.007 8.170 8.150 0.021 0.000 0.448 49 E N -0.572 119.638 120.200 0.016 0.000 2.249 49 E HA 0.095 4.448 4.350 0.005 0.000 0.263 49 E C -0.118 176.490 176.600 0.013 0.000 0.950 49 E CA -1.188 55.217 56.400 0.007 0.000 0.827 49 E CB 1.326 31.023 29.700 -0.004 0.000 1.220 49 E HN -0.233 8.140 8.360 0.022 0.000 0.411 50 E N 1.867 122.069 120.200 0.004 0.000 1.852 50 E HA 0.010 4.374 4.350 0.023 0.000 0.276 50 E C -1.099 175.498 176.600 -0.005 0.000 1.163 50 E CA -0.455 55.950 56.400 0.009 0.000 1.117 50 E CB -0.908 28.795 29.700 0.004 0.000 1.124 50 E HN 0.253 8.611 8.360 -0.003 0.000 0.458 51 K N 3.915 124.320 120.400 0.008 0.000 2.347 51 K HA 0.149 4.404 4.320 -0.108 0.000 0.262 51 K C -0.440 176.204 176.600 0.073 0.000 1.052 51 K CA -0.411 55.845 56.287 -0.052 0.000 0.946 51 K CB 0.043 32.470 32.500 -0.122 0.000 1.220 51 K HN -0.307 7.937 8.250 0.042 0.030 0.450 52 T N 1.928 116.507 114.554 0.041 0.000 3.337 52 T HA 0.162 4.730 4.350 0.365 0.000 0.299 52 T C -0.943 173.842 174.700 0.141 0.000 0.998 52 T CA -0.367 61.835 62.100 0.171 0.000 0.948 52 T CB 0.921 69.852 68.868 0.106 0.000 1.170 52 T HN 0.114 8.336 8.240 -0.030 0.000 0.508 53 E N 0.762 120.942 120.200 -0.033 0.000 2.518 53 E HA 0.181 4.580 4.350 0.081 0.000 0.240 53 E C -1.556 174.936 176.600 -0.180 0.000 0.996 53 E CA -0.917 55.459 56.400 -0.039 0.000 0.768 53 E CB 0.681 30.339 29.700 -0.070 0.000 1.329 53 E HN -0.480 7.728 8.360 -0.253 0.000 0.408 54 F N 3.751 123.701 119.950 -0.000 0.000 2.450 54 F HA 0.192 4.719 4.527 -0.000 0.000 0.332 54 F C -1.150 174.650 175.800 -0.000 0.000 1.093 54 F CA -0.809 57.191 58.000 -0.000 0.000 1.003 54 F CB 2.875 41.875 39.000 -0.000 0.000 1.151 54 F HN 0.415 8.972 8.300 0.428 0.000 0.474 55 D N 2.246 122.736 120.400 0.148 0.000 2.278 55 D HA 0.297 5.073 4.640 0.084 -0.086 0.245 55 D C -1.480 174.874 176.300 0.091 0.000 1.052 55 D CA -0.449 53.604 54.000 0.089 0.000 0.834 55 D CB 2.589 43.414 40.800 0.041 0.000 1.194 55 D HN 0.800 9.245 8.370 0.125 0.000 0.481 56 V N 3.658 123.612 119.914 0.066 0.000 2.328 56 V HA 0.406 4.727 4.120 0.057 -0.167 0.278 56 V C -1.020 175.094 176.094 0.033 0.000 1.021 56 V CA -0.549 61.780 62.300 0.049 0.000 0.838 56 V CB 0.858 32.705 31.823 0.038 0.000 0.999 56 V HN 0.436 8.546 8.190 0.057 0.114 0.447 57 I N 7.360 127.948 120.570 0.030 0.000 2.525 57 I HA 0.474 4.771 4.170 0.019 -0.116 0.301 57 I C -1.826 174.301 176.117 0.017 0.000 0.992 57 I CA -2.090 59.222 61.300 0.021 0.000 1.162 57 I CB 3.781 41.793 38.000 0.020 0.000 1.332 57 I HN 0.948 9.178 8.210 0.034 0.000 0.458 58 L N 5.310 126.540 121.223 0.013 0.000 2.265 58 L HA 0.438 4.784 4.340 0.010 0.000 0.289 58 L C -0.710 176.165 176.870 0.009 0.000 1.033 58 L CA -1.113 53.732 54.840 0.010 0.000 0.814 58 L CB 0.821 42.885 42.059 0.008 0.000 1.203 58 L HN 0.867 8.992 8.230 0.012 0.112 0.423 59 K N 7.799 128.204 120.400 0.008 0.000 2.056 59 K HA 0.054 4.379 4.320 0.007 0.000 0.205 59 K C -0.410 176.193 176.600 0.006 0.000 1.035 59 K CA 1.210 57.501 56.287 0.007 0.000 0.955 59 K CB 0.962 33.467 32.500 0.008 0.000 0.769 59 K HN 0.223 8.478 8.250 0.008 0.000 0.447 60 A N -2.492 120.331 122.820 0.005 0.000 2.381 60 A HA 0.391 4.713 4.320 0.004 0.000 0.299 60 A C -1.326 176.260 177.584 0.003 0.000 1.049 60 A CA -1.356 50.684 52.037 0.004 0.000 0.715 60 A CB 2.203 21.205 19.000 0.004 0.000 1.222 60 A HN -0.469 7.684 8.150 0.005 0.000 0.428 61 A N 4.612 127.434 122.820 0.003 0.000 2.019 61 A HA -0.244 4.077 4.320 0.003 0.000 0.219 61 A C 0.849 178.434 177.584 0.002 0.000 1.164 61 A CA 1.856 53.895 52.037 0.002 0.000 0.644 61 A CB -0.736 18.265 19.000 0.002 0.000 0.805 61 A HN 0.651 8.803 8.150 0.003 0.000 0.449 62 G N -2.239 106.563 108.800 0.002 0.000 2.553 62 G HA2 -0.287 3.674 3.960 0.002 0.000 0.242 62 G HA3 -0.287 3.862 3.960 0.001 -0.188 0.242 62 G C -0.698 174.202 174.900 0.001 0.000 1.277 62 G CA -0.004 45.097 45.100 0.001 0.000 0.910 62 G HN -0.411 7.855 8.290 0.002 0.025 0.576 63 A N 0.548 123.368 122.820 0.001 0.000 2.734 63 A HA 0.126 4.447 4.320 0.001 0.000 0.279 63 A C -0.977 176.607 177.584 0.000 0.000 1.386 63 A CA 0.041 52.078 52.037 0.001 0.000 0.987 63 A CB -0.293 18.708 19.000 0.000 0.000 1.041 63 A HN 0.414 8.564 8.150 0.001 0.000 0.569 64 N N -1.606 117.095 118.700 0.000 0.000 2.639 64 N HA 0.067 4.807 4.740 0.000 0.000 0.265 64 N C 0.019 175.529 175.510 0.000 0.000 1.689 64 N CA 0.429 53.479 53.050 0.000 0.000 0.813 64 N CB 0.727 39.214 38.487 -0.000 0.000 1.353 64 N HN -0.815 7.462 8.380 0.001 0.103 0.510 65 K N 2.129 122.529 120.400 0.001 0.000 2.209 65 K HA -0.265 4.056 4.320 0.001 0.000 0.204 65 K C 1.276 177.877 176.600 0.001 0.000 1.048 65 K CA 3.041 59.328 56.287 0.001 0.000 0.940 65 K CB -0.163 32.338 32.500 0.001 0.000 0.729 65 K HN 0.484 8.734 8.250 0.001 0.000 0.451 66 V N -1.217 118.697 119.914 0.000 0.000 2.223 66 V HA -0.388 3.732 4.120 0.000 0.000 0.244 66 V C 1.757 177.851 176.094 0.000 0.000 1.045 66 V CA 3.834 66.134 62.300 0.000 0.000 1.000 66 V CB -0.740 31.083 31.823 0.000 0.000 0.635 66 V HN -0.018 8.144 8.190 0.000 0.029 0.445 67 A N -0.930 121.890 122.820 -0.000 0.000 1.917 67 A HA -0.322 3.998 4.320 -0.001 0.000 0.219 67 A C 2.184 179.768 177.584 -0.000 0.000 1.182 67 A CA 2.928 54.965 52.037 -0.000 0.000 0.633 67 A CB -0.839 18.160 19.000 -0.001 0.000 0.819 67 A HN -0.204 7.946 8.150 -0.000 0.000 0.448 68 V N -0.474 119.440 119.914 0.000 0.000 2.220 68 V HA -0.659 3.461 4.120 0.001 0.000 0.246 68 V C 1.834 177.928 176.094 0.001 0.000 1.049 68 V CA 4.735 67.035 62.300 0.001 0.000 1.003 68 V CB -0.097 31.727 31.823 0.001 0.000 0.634 68 V HN -0.467 7.725 8.190 0.000 -0.002 0.444 69 I N -0.856 119.715 120.570 0.001 0.000 2.236 69 I HA -0.634 3.537 4.170 0.002 0.000 0.249 69 I C 1.831 177.949 176.117 0.001 0.000 1.102 69 I CA 4.463 65.764 61.300 0.001 0.000 1.365 69 I CB -0.550 37.450 38.000 0.001 0.000 1.051 69 I HN 0.197 8.298 8.210 0.001 0.110 0.420 70 K N -0.821 119.579 120.400 0.001 0.000 2.001 70 K HA -0.380 3.940 4.320 0.001 0.000 0.208 70 K C 2.357 178.957 176.600 0.000 0.000 1.048 70 K CA 3.625 59.912 56.287 0.000 0.000 0.932 70 K CB -0.277 32.223 32.500 -0.000 0.000 0.715 70 K HN -0.115 8.032 8.250 0.001 0.103 0.437 71 A N -0.179 122.641 122.820 0.000 0.000 1.908 71 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 71 A C 2.298 179.882 177.584 0.001 0.000 1.181 71 A CA 3.173 55.210 52.037 0.000 0.000 0.627 71 A CB -0.831 18.169 19.000 -0.000 0.000 0.818 71 A HN 0.250 8.232 8.150 0.000 0.169 0.445 72 V N -0.877 119.038 119.914 0.002 0.000 2.214 72 V HA -0.520 3.602 4.120 0.004 0.000 0.244 72 V C 2.546 178.642 176.094 0.003 0.000 1.045 72 V CA 4.081 66.383 62.300 0.003 0.000 0.993 72 V CB -1.035 30.790 31.823 0.003 0.000 0.633 72 V HN 0.408 8.490 8.190 0.002 0.109 0.449 73 R N -0.149 120.352 120.500 0.002 0.000 2.154 73 R HA -0.348 3.993 4.340 0.003 0.000 0.248 73 R C 2.598 178.899 176.300 0.002 0.000 1.155 73 R CA 3.084 59.185 56.100 0.002 0.000 0.979 73 R CB -0.279 30.022 30.300 0.002 0.000 0.869 73 R HN 0.159 8.430 8.270 0.002 0.000 0.452 74 G N -3.388 105.413 108.800 0.002 0.000 2.421 74 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 74 G HA3 -0.164 3.837 3.960 0.001 -0.040 0.217 74 G C 0.339 175.240 174.900 0.002 0.000 1.143 74 G CA 0.752 45.852 45.100 0.001 0.000 0.784 74 G HN 0.262 8.334 8.290 0.001 0.219 0.541 75 A N 0.204 123.025 122.820 0.002 0.000 2.081 75 A HA 0.062 4.384 4.320 0.003 0.000 0.214 75 A C 0.282 177.868 177.584 0.004 0.000 1.158 75 A CA 1.650 53.689 52.037 0.003 0.000 0.724 75 A CB 0.733 19.736 19.000 0.004 0.000 0.826 75 A HN 0.092 8.098 8.150 0.003 0.146 0.463 76 T N -4.104 110.452 114.554 0.004 0.000 3.397 76 T HA 0.027 4.380 4.350 0.005 0.000 0.233 76 T C 0.939 175.641 174.700 0.003 0.000 0.969 76 T CA -0.131 61.972 62.100 0.004 0.000 1.316 76 T CB 1.299 70.169 68.868 0.005 0.000 1.175 76 T HN -0.110 7.991 8.240 0.004 0.141 0.381 77 G N 0.411 109.213 108.800 0.003 0.000 2.147 77 G HA2 -0.212 3.839 3.960 0.002 0.000 0.128 77 G HA3 -0.212 3.750 3.960 0.002 0.000 0.128 77 G C -0.498 174.404 174.900 0.002 0.000 1.026 77 G CA -0.459 44.642 45.100 0.002 0.000 0.693 77 G HN 0.002 8.251 8.290 0.003 0.043 0.499 78 L N 0.282 121.507 121.223 0.003 0.000 2.452 78 L HA -0.060 4.282 4.340 0.002 0.000 0.267 78 L C 0.775 177.646 176.870 0.002 0.000 1.188 78 L CA -0.330 54.511 54.840 0.002 0.000 0.821 78 L CB 0.663 42.724 42.059 0.003 0.000 1.102 78 L HN -0.829 7.403 8.230 0.003 0.000 0.470 79 G N -0.989 107.812 108.800 0.002 0.000 2.474 79 G HA2 -0.197 3.764 3.960 0.001 0.000 0.233 79 G HA3 -0.197 3.764 3.960 0.002 0.000 0.233 79 G C 0.874 175.775 174.900 0.002 0.000 1.278 79 G CA -0.454 44.647 45.100 0.002 0.000 0.861 79 G HN 0.053 8.344 8.290 0.002 0.000 0.567 80 L N 3.816 125.040 121.223 0.001 0.000 2.034 80 L HA -0.443 3.898 4.340 0.001 0.000 0.217 80 L C 1.697 178.568 176.870 0.001 0.000 1.077 80 L CA 3.603 58.444 54.840 0.001 0.000 0.769 80 L CB 0.072 42.132 42.059 0.001 0.000 0.890 80 L HN 0.343 8.573 8.230 0.001 0.000 0.435 81 K N -1.070 119.331 120.400 0.001 0.000 1.969 81 K HA -0.413 3.908 4.320 0.001 0.000 0.216 81 K C 1.698 178.299 176.600 0.002 0.000 1.048 81 K CA 3.772 60.060 56.287 0.001 0.000 0.948 81 K CB -0.740 31.761 32.500 0.001 0.000 0.726 81 K HN 0.158 8.416 8.250 0.001 -0.007 0.442 82 E N -1.741 118.460 120.200 0.002 0.000 2.108 82 E HA -0.407 3.944 4.350 0.002 0.000 0.203 82 E C 2.066 178.667 176.600 0.002 0.000 1.022 82 E CA 3.269 59.670 56.400 0.002 0.000 0.823 82 E CB -0.350 29.352 29.700 0.002 0.000 0.744 82 E HN 0.255 8.616 8.360 0.002 0.000 0.456 83 A N -1.301 121.520 122.820 0.002 0.000 1.877 83 A HA -0.276 4.045 4.320 0.003 0.000 0.216 83 A C 1.642 179.228 177.584 0.002 0.000 1.186 83 A CA 3.237 55.276 52.037 0.002 0.000 0.620 83 A CB -0.818 18.184 19.000 0.002 0.000 0.822 83 A HN 0.483 8.635 8.150 0.002 -0.001 0.443 84 K N -1.228 119.173 120.400 0.002 0.000 2.009 84 K HA -0.442 3.879 4.320 0.002 0.000 0.210 84 K C 2.008 178.609 176.600 0.002 0.000 1.049 84 K CA 3.745 60.034 56.287 0.002 0.000 0.929 84 K CB -0.144 32.356 32.500 0.002 0.000 0.714 84 K HN -0.057 8.117 8.250 0.002 0.077 0.440 85 D N -0.007 120.394 120.400 0.002 0.000 2.116 85 D HA -0.317 4.324 4.640 0.002 0.000 0.193 85 D C 2.633 178.934 176.300 0.002 0.000 0.998 85 D CA 3.480 57.481 54.000 0.002 0.000 0.836 85 D CB -0.336 40.465 40.800 0.002 0.000 0.951 85 D HN 0.119 8.384 8.370 0.002 0.106 0.449 86 L N 0.370 121.595 121.223 0.003 0.000 1.978 86 L HA -0.397 3.945 4.340 0.003 0.000 0.218 86 L C 2.651 179.523 176.870 0.003 0.000 1.075 86 L CA 3.134 57.976 54.840 0.003 0.000 0.767 86 L CB 0.000 42.062 42.059 0.004 0.000 0.890 86 L HN 0.041 8.163 8.230 0.003 0.109 0.434 87 V N -0.786 119.130 119.914 0.003 0.000 2.392 87 V HA -0.523 3.599 4.120 0.004 0.000 0.249 87 V C 2.279 178.375 176.094 0.003 0.000 1.059 87 V CA 4.532 66.834 62.300 0.003 0.000 1.051 87 V CB -0.307 31.517 31.823 0.003 0.000 0.658 87 V HN -0.065 8.127 8.190 0.003 0.000 0.455 88 E N -0.719 119.483 120.200 0.003 0.000 2.347 88 E HA -0.186 4.165 4.350 0.002 0.000 0.196 88 E C 0.659 177.261 176.600 0.002 0.000 1.008 88 E CA 2.222 58.623 56.400 0.002 0.000 0.852 88 E CB -0.184 29.517 29.700 0.002 0.000 0.783 88 E HN 0.205 8.366 8.360 0.002 0.201 0.505 89 S N -2.694 113.008 115.700 0.003 0.000 2.574 89 S HA 0.068 4.539 4.470 0.003 0.000 0.242 89 S C 0.031 174.633 174.600 0.003 0.000 0.982 89 S CA -1.107 57.095 58.200 0.003 0.000 0.977 89 S CB 0.379 63.581 63.200 0.003 0.000 0.814 89 S HN -0.442 7.670 8.310 0.003 0.199 0.464 90 A N 2.858 125.680 122.820 0.004 0.000 2.547 90 A HA -0.090 4.320 4.320 0.005 -0.087 0.233 90 A C -1.022 176.565 177.584 0.004 0.000 1.067 90 A CA -0.482 51.558 52.037 0.004 0.000 0.763 90 A CB -0.503 18.499 19.000 0.004 0.000 1.007 90 A HN -0.651 7.336 8.150 0.003 0.164 0.506 91 P HA 0.349 4.939 4.420 0.006 -0.167 0.274 91 P C -1.760 175.544 177.300 0.006 0.000 1.237 91 P CA -0.720 62.383 63.100 0.006 0.000 0.793 91 P CB 1.390 33.094 31.700 0.007 0.000 0.977 92 A N -1.016 121.808 122.820 0.007 0.000 2.515 92 A HA 0.238 4.562 4.320 0.006 0.000 0.296 92 A C -2.242 175.347 177.584 0.009 0.000 1.094 92 A CA -0.886 51.156 52.037 0.007 0.000 0.718 92 A CB 3.300 22.303 19.000 0.006 0.000 1.307 92 A HN 0.273 8.427 8.150 0.008 0.000 0.408 93 A N 0.880 123.705 122.820 0.009 0.000 2.279 93 A HA 0.109 4.438 4.320 0.014 0.000 0.306 93 A C -0.537 177.055 177.584 0.012 0.000 1.300 93 A CA -0.481 51.563 52.037 0.012 0.000 0.925 93 A CB -0.350 18.656 19.000 0.011 0.000 1.152 93 A HN 0.395 8.550 8.150 0.008 0.000 0.544 94 L N 3.774 125.006 121.223 0.015 0.000 2.102 94 L HA -0.086 4.261 4.340 0.011 0.000 0.202 94 L C 0.280 177.159 176.870 0.016 0.000 1.076 94 L CA 2.025 56.873 54.840 0.014 0.000 0.761 94 L CB 0.893 42.960 42.059 0.013 0.000 0.921 94 L HN 0.718 8.958 8.230 0.017 0.000 0.444 95 K N -3.728 116.686 120.400 0.022 0.000 2.508 95 K HA 0.286 4.619 4.320 0.022 0.000 0.260 95 K C -2.078 174.541 176.600 0.033 0.000 0.949 95 K CA -1.299 55.004 56.287 0.027 0.000 0.834 95 K CB 3.671 36.189 32.500 0.030 0.000 1.365 95 K HN -0.370 7.896 8.250 0.026 0.000 0.437 96 E N 0.685 120.904 120.200 0.031 0.000 2.241 96 E HA 0.087 4.571 4.350 0.033 -0.114 0.263 96 E C -0.152 176.467 176.600 0.032 0.000 0.882 96 E CA -0.746 55.671 56.400 0.028 0.000 0.769 96 E CB 2.287 31.996 29.700 0.016 0.000 1.185 96 E HN 0.181 8.558 8.360 0.027 0.000 0.415 97 G N 5.643 114.466 108.800 0.038 0.000 2.367 97 G HA2 -0.366 3.614 3.960 0.034 0.000 0.295 97 G HA3 -0.366 3.605 3.960 0.019 0.000 0.295 97 G C -0.569 174.368 174.900 0.062 0.000 1.019 97 G CA 1.203 46.326 45.100 0.038 0.000 1.224 97 G HN 0.242 8.862 8.290 0.039 -0.306 0.510 98 V N -1.692 118.282 119.914 0.099 0.000 3.019 98 V HA 0.467 4.627 4.120 0.067 0.000 0.317 98 V C -0.615 175.560 176.094 0.135 0.000 1.094 98 V CA -3.240 59.114 62.300 0.090 0.000 1.000 98 V CB 3.183 35.043 31.823 0.063 0.000 1.060 98 V HN 0.062 8.223 8.190 0.131 0.108 0.443 99 S N -0.506 115.244 115.700 0.084 0.000 2.558 99 S HA -0.086 4.458 4.470 0.123 0.000 0.288 99 S C 1.273 175.875 174.600 0.002 0.000 1.318 99 S CA -0.319 57.923 58.200 0.070 0.000 1.056 99 S CB 0.970 64.186 63.200 0.027 0.000 0.853 99 S HN 0.018 8.361 8.310 0.055 0.000 0.505 100 K N 5.033 125.376 120.400 -0.094 0.000 2.063 100 K HA -0.393 3.537 4.320 -0.650 0.000 0.208 100 K C 1.335 177.775 176.600 -0.266 0.000 1.048 100 K CA 4.011 60.017 56.287 -0.467 0.000 0.928 100 K CB -0.475 31.542 32.500 -0.806 0.000 0.713 100 K HN 0.695 8.943 8.250 -0.003 0.000 0.442 101 D N -3.492 116.819 120.400 -0.149 0.000 2.123 101 D HA -0.229 4.341 4.640 -0.117 0.000 0.196 101 D C 2.180 178.435 176.300 -0.076 0.000 0.992 101 D CA 3.703 57.643 54.000 -0.100 0.000 0.833 101 D CB -0.731 40.034 40.800 -0.058 0.000 0.954 101 D HN 0.293 8.595 8.370 -0.109 0.003 0.455 102 D N 0.052 120.419 120.400 -0.055 0.000 2.117 102 D HA -0.160 4.463 4.640 -0.029 0.000 0.198 102 D C 1.831 178.109 176.300 -0.038 0.000 0.982 102 D CA 3.085 57.065 54.000 -0.033 0.000 0.828 102 D CB -0.294 40.499 40.800 -0.011 0.000 0.967 102 D HN -0.733 7.523 8.370 -0.048 0.085 0.464 103 A N -0.008 122.779 122.820 -0.055 0.000 1.877 103 A HA -0.281 4.031 4.320 -0.014 0.000 0.216 103 A C 2.194 179.740 177.584 -0.063 0.000 1.186 103 A CA 3.309 55.317 52.037 -0.048 0.000 0.620 103 A CB -0.668 18.298 19.000 -0.058 0.000 0.822 103 A HN 0.203 8.229 8.150 -0.072 0.081 0.443 104 E N -2.006 118.133 120.200 -0.102 0.000 2.152 104 E HA -0.309 3.995 4.350 -0.076 0.000 0.192 104 E C 2.372 178.939 176.600 -0.055 0.000 0.983 104 E CA 2.744 59.091 56.400 -0.087 0.000 0.818 104 E CB 0.007 29.638 29.700 -0.115 0.000 0.758 104 E HN 0.268 8.545 8.360 -0.138 0.000 0.467 105 A N 0.443 123.233 122.820 -0.050 0.000 1.858 105 A HA -0.195 4.106 4.320 -0.033 0.000 0.216 105 A C 2.110 179.680 177.584 -0.024 0.000 1.190 105 A CA 3.065 55.081 52.037 -0.034 0.000 0.617 105 A CB -0.652 18.330 19.000 -0.030 0.000 0.827 105 A HN -0.131 7.867 8.150 -0.057 0.117 0.443 106 L N -1.423 119.788 121.223 -0.021 0.000 2.005 106 L HA -0.342 3.992 4.340 -0.011 0.000 0.207 106 L C 1.533 178.395 176.870 -0.012 0.000 1.072 106 L CA 3.237 58.069 54.840 -0.013 0.000 0.744 106 L CB -0.062 41.993 42.059 -0.007 0.000 0.895 106 L HN -0.319 7.897 8.230 -0.023 0.000 0.433 107 K N -0.956 119.435 120.400 -0.015 0.000 2.059 107 K HA -0.531 3.786 4.320 -0.006 0.000 0.212 107 K C 2.066 178.658 176.600 -0.013 0.000 1.050 107 K CA 3.768 60.047 56.287 -0.013 0.000 0.927 107 K CB -0.312 32.178 32.500 -0.017 0.000 0.714 107 K HN -0.043 8.195 8.250 -0.020 0.000 0.447 108 K N -2.403 117.986 120.400 -0.019 0.000 2.063 108 K HA -0.262 4.049 4.320 -0.016 0.000 0.208 108 K C 2.240 178.833 176.600 -0.012 0.000 1.048 108 K CA 3.408 59.685 56.287 -0.017 0.000 0.928 108 K CB -0.309 32.179 32.500 -0.021 0.000 0.713 108 K HN 0.210 8.336 8.250 -0.024 0.109 0.442 109 A N 0.398 123.211 122.820 -0.011 0.000 1.898 109 A HA -0.090 4.413 4.320 -0.008 -0.189 0.216 109 A C 2.479 180.059 177.584 -0.006 0.000 1.181 109 A CA 2.708 54.740 52.037 -0.008 0.000 0.620 109 A CB -0.512 18.484 19.000 -0.008 0.000 0.819 109 A HN -0.370 7.664 8.150 -0.013 0.108 0.442 110 L N -2.503 118.717 121.223 -0.005 0.000 2.046 110 L HA -0.438 3.901 4.340 -0.002 0.000 0.208 110 L C 2.688 179.557 176.870 -0.003 0.000 1.077 110 L CA 3.936 58.774 54.840 -0.003 0.000 0.747 110 L CB -0.415 41.644 42.059 -0.001 0.000 0.896 110 L HN 0.206 8.355 8.230 -0.006 0.077 0.432 111 E N -0.312 119.885 120.200 -0.004 0.000 2.072 111 E HA -0.358 4.138 4.350 -0.002 -0.148 0.191 111 E C 2.602 179.200 176.600 -0.004 0.000 0.985 111 E CA 2.708 59.105 56.400 -0.004 0.000 0.801 111 E CB -0.095 29.602 29.700 -0.005 0.000 0.750 111 E HN 0.243 8.417 8.360 -0.006 0.183 0.452 112 E N -1.060 119.137 120.200 -0.005 0.000 2.160 112 E HA -0.288 4.059 4.350 -0.005 0.000 0.195 112 E C 1.811 178.409 176.600 -0.003 0.000 0.991 112 E CA 2.299 58.696 56.400 -0.005 0.000 0.810 112 E CB -0.226 29.471 29.700 -0.006 0.000 0.742 112 E HN 0.002 8.180 8.360 -0.006 0.178 0.466 113 A N -3.912 118.907 122.820 -0.003 0.000 2.072 113 A HA -0.039 4.279 4.320 -0.002 0.000 0.216 113 A C -0.031 177.552 177.584 -0.001 0.000 1.156 113 A CA 0.177 52.213 52.037 -0.002 0.000 0.701 113 A CB 0.879 19.878 19.000 -0.002 0.000 0.816 113 A HN -0.584 7.437 8.150 -0.003 0.128 0.458 114 G N -1.750 107.049 108.800 -0.001 0.000 2.683 114 G HA2 -0.268 3.750 3.960 -0.001 0.000 0.234 114 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.234 114 G C -1.990 172.910 174.900 -0.000 0.000 1.135 114 G CA -0.152 44.947 45.100 -0.001 0.000 0.975 114 G HN -0.508 7.611 8.290 -0.002 0.169 0.511 115 A N -0.748 122.072 122.820 0.000 0.000 2.413 115 A HA 0.418 4.807 4.320 0.001 -0.068 0.307 115 A C -2.279 175.306 177.584 0.002 0.000 1.087 115 A CA -1.347 50.691 52.037 0.001 0.000 0.750 115 A CB 3.109 22.109 19.000 0.001 0.000 1.296 115 A HN -0.492 7.658 8.150 -0.000 0.000 0.423 116 E N 1.419 121.620 120.200 0.003 0.000 2.152 116 E HA 0.201 4.553 4.350 0.004 0.000 0.285 116 E C -1.705 174.899 176.600 0.006 0.000 1.043 116 E CA -0.977 55.425 56.400 0.004 0.000 0.839 116 E CB 1.247 30.950 29.700 0.005 0.000 1.069 116 E HN 0.183 8.448 8.360 0.003 0.096 0.399 117 V N 5.296 125.214 119.914 0.007 0.000 2.919 117 V HA 0.412 4.636 4.120 0.010 -0.098 0.316 117 V C -1.050 175.052 176.094 0.014 0.000 1.077 117 V CA -2.012 60.293 62.300 0.010 0.000 0.977 117 V CB 2.824 34.652 31.823 0.008 0.000 1.039 117 V HN 0.261 8.454 8.190 0.006 0.000 0.441 118 E N 3.630 123.841 120.200 0.019 0.000 2.234 118 E HA 0.419 4.783 4.350 0.024 0.000 0.266 118 E C -1.772 174.852 176.600 0.040 0.000 0.877 118 E CA -1.655 54.761 56.400 0.026 0.000 0.758 118 E CB 3.486 33.199 29.700 0.022 0.000 1.170 118 E HN 0.600 8.972 8.360 0.020 0.000 0.415 119 V N 5.614 125.560 119.914 0.052 0.000 2.350 119 V HA 0.544 4.896 4.120 0.095 -0.175 0.285 119 V C -0.567 175.587 176.094 0.099 0.000 1.014 119 V CA -1.164 61.190 62.300 0.090 0.000 0.831 119 V CB 0.848 32.728 31.823 0.095 0.000 1.000 119 V HN 0.486 8.704 8.190 0.046 0.000 0.433 120 K N 0.000 120.455 120.400 0.092 0.000 0.000 120 K HA 0.000 4.350 4.320 0.049 0.000 0.000 120 K CA 0.000 56.316 56.287 0.049 0.000 0.000 120 K CB 0.000 32.514 32.500 0.023 0.000 0.000 120 K HN 0.000 8.307 8.250 0.095 0.000 0.000