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 2jnv_1_A DATA FIRST_RESID 71 DATA SEQUENCE MGLPLTAGNV ESVLDQVRPY LTADGGDVAL HEIAGNVVRL KLQGACGSCP DATA SEQUENCE SSLITIKRGI ERRLMEKIPD VAAVEPVTDK ETG 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 71 M HA 0.000 4.479 4.480 -0.003 0.000 0.227 71 M C 0.000 176.298 176.300 -0.003 0.000 1.140 71 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 71 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 72 G N 1.803 110.601 108.800 -0.003 0.000 2.947 72 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.251 72 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.251 72 G C -0.961 173.937 174.900 -0.003 0.000 1.481 72 G CA -0.517 44.581 45.100 -0.003 0.000 1.006 72 G HN 0.188 8.476 8.290 -0.003 0.000 0.561 73 L N 2.859 124.080 121.223 -0.004 0.000 2.482 73 L HA 0.105 4.443 4.340 -0.003 0.000 0.273 73 L C -0.594 176.275 176.870 -0.002 0.000 1.228 73 L CA -1.119 53.719 54.840 -0.003 0.000 0.827 73 L CB 0.005 42.062 42.059 -0.004 0.000 1.099 73 L HN 0.156 8.384 8.230 -0.005 0.000 0.494 74 P HA -0.058 4.361 4.420 -0.001 0.000 0.221 74 P C -1.529 175.770 177.300 -0.001 0.000 1.150 74 P CA 0.783 63.882 63.100 -0.001 0.000 0.800 74 P CB 0.545 32.244 31.700 -0.001 0.000 0.787 75 L N -1.472 119.751 121.223 -0.001 0.000 2.476 75 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 75 L C -1.936 174.933 176.870 -0.001 0.000 0.965 75 L CA 0.120 54.960 54.840 0.000 0.000 0.845 75 L CB 1.541 43.602 42.059 0.002 0.000 1.259 75 L HN -0.620 7.585 8.230 -0.001 0.024 0.403 76 T N 3.288 117.841 114.554 -0.002 0.000 2.864 76 T HA 0.226 4.573 4.350 -0.006 0.000 0.289 76 T C 0.021 174.719 174.700 -0.003 0.000 1.082 76 T CA -1.697 60.400 62.100 -0.004 0.000 1.009 76 T CB 2.864 71.728 68.868 -0.006 0.000 1.234 76 T HN -0.517 7.723 8.240 -0.001 0.000 0.526 77 A N 0.238 123.054 122.820 -0.006 0.000 1.986 77 A HA -0.201 4.119 4.320 0.001 0.000 0.220 77 A C 1.591 179.175 177.584 -0.000 0.000 1.171 77 A CA 2.983 55.018 52.037 -0.003 0.000 0.640 77 A CB -0.621 18.373 19.000 -0.010 0.000 0.811 77 A HN 0.510 8.653 8.150 -0.011 0.000 0.451 78 G N -2.181 106.618 108.800 -0.002 0.000 2.456 78 G HA2 -0.223 3.738 3.960 0.000 0.000 0.213 78 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.213 78 G C 1.882 176.783 174.900 0.001 0.000 1.215 78 G CA 1.196 46.295 45.100 -0.001 0.000 0.805 78 G HN -0.604 7.653 8.290 -0.004 0.030 0.537 79 N N 2.589 121.289 118.700 0.000 0.000 2.069 79 N HA -0.219 4.521 4.740 0.000 0.000 0.191 79 N C 2.671 178.182 175.510 0.002 0.000 1.031 79 N CA 2.354 55.405 53.050 0.001 0.000 0.852 79 N CB -0.393 38.093 38.487 -0.000 0.000 1.018 79 N HN -0.724 7.655 8.380 -0.001 0.000 0.423 80 V N 0.814 120.730 119.914 0.003 0.000 2.453 80 V HA -0.366 3.757 4.120 0.005 0.000 0.252 80 V C 1.034 177.133 176.094 0.007 0.000 1.068 80 V CA 3.589 65.893 62.300 0.006 0.000 1.070 80 V CB -0.360 31.468 31.823 0.008 0.000 0.664 80 V HN 0.497 8.583 8.190 0.002 0.105 0.461 81 E N -1.030 119.174 120.200 0.007 0.000 2.265 81 E HA -0.267 4.090 4.350 0.011 0.000 0.196 81 E C 2.483 179.087 176.600 0.007 0.000 0.996 81 E CA 2.625 59.030 56.400 0.009 0.000 0.832 81 E CB -0.662 29.043 29.700 0.007 0.000 0.756 81 E HN -0.430 7.792 8.360 0.005 0.142 0.491 82 S N -1.009 114.694 115.700 0.005 0.000 2.371 82 S HA -0.205 4.267 4.470 0.004 0.000 0.224 82 S C 1.503 176.104 174.600 0.002 0.000 1.029 82 S CA 3.220 61.422 58.200 0.003 0.000 0.978 82 S CB 0.071 63.272 63.200 0.001 0.000 0.833 82 S HN -0.148 7.992 8.310 0.004 0.173 0.466 83 V N 0.271 120.186 119.914 0.002 0.000 2.591 83 V HA -0.207 3.912 4.120 -0.003 0.000 0.249 83 V C 1.609 177.704 176.094 0.002 0.000 1.053 83 V CA 2.253 64.552 62.300 -0.000 0.000 1.068 83 V CB 0.324 32.147 31.823 -0.001 0.000 0.689 83 V HN -0.854 7.338 8.190 0.003 0.000 0.462 84 L N -0.510 120.718 121.223 0.008 0.000 2.291 84 L HA -0.279 4.070 4.340 0.015 0.000 0.214 84 L C 1.096 177.977 176.870 0.018 0.000 1.120 84 L CA 2.664 57.513 54.840 0.015 0.000 0.799 84 L CB -0.590 41.480 42.059 0.019 0.000 0.925 84 L HN 0.328 8.563 8.230 0.008 0.000 0.446 85 D N -1.089 119.319 120.400 0.013 0.000 2.228 85 D HA -0.299 4.353 4.640 0.019 0.000 0.203 85 D C 1.254 177.564 176.300 0.018 0.000 0.988 85 D CA 2.573 56.583 54.000 0.015 0.000 0.864 85 D CB -0.232 40.575 40.800 0.010 0.000 0.928 85 D HN -0.462 7.765 8.370 0.010 0.149 0.469 86 Q N -2.417 117.388 119.800 0.009 0.000 2.083 86 Q HA -0.184 4.157 4.340 0.002 0.000 0.198 86 Q C 1.693 177.703 176.000 0.015 0.000 0.969 86 Q CA 1.862 57.665 55.803 -0.001 0.000 0.838 86 Q CB 0.243 28.966 28.738 -0.025 0.000 0.900 86 Q HN -0.495 7.740 8.270 0.005 0.038 0.436 87 V N -1.421 118.510 119.914 0.029 0.000 3.306 87 V HA -0.101 4.080 4.120 0.102 0.000 0.264 87 V C 0.788 176.950 176.094 0.112 0.000 1.149 87 V CA 0.508 62.857 62.300 0.081 0.000 1.143 87 V CB 0.260 32.123 31.823 0.066 0.000 0.767 87 V HN -0.638 7.476 8.190 0.019 0.087 0.476 88 R N 1.215 121.757 120.500 0.070 0.000 2.097 88 R HA -0.226 4.145 4.340 0.052 0.000 0.236 88 R C -1.155 175.187 176.300 0.071 0.000 1.135 88 R CA 5.698 61.833 56.100 0.059 0.000 0.934 88 R CB -2.256 28.068 30.300 0.039 0.000 0.846 88 R HN 0.305 8.447 8.270 0.051 0.159 0.431 89 P HA 0.056 4.509 4.420 0.054 0.000 0.234 89 P C -0.344 177.034 177.300 0.131 0.000 1.167 89 P CA 1.649 64.800 63.100 0.085 0.000 0.763 89 P CB -0.291 31.457 31.700 0.080 0.000 0.835 90 Y N -3.243 117.058 120.300 0.002 0.000 2.497 90 Y HA -0.042 4.509 4.550 0.001 0.000 0.265 90 Y C 0.484 176.385 175.900 0.002 0.000 1.111 90 Y CA 2.372 60.473 58.100 0.002 0.000 1.288 90 Y CB 2.299 40.760 38.460 0.002 0.000 1.082 90 Y HN -0.620 7.576 8.280 0.222 0.217 0.536 91 L N -2.107 119.159 121.223 0.072 0.000 2.362 91 L HA 0.106 4.433 4.340 -0.020 0.000 0.204 91 L C 1.932 178.793 176.870 -0.014 0.000 1.060 91 L CA 1.403 56.252 54.840 0.015 0.000 0.827 91 L CB 0.429 42.517 42.059 0.048 0.000 1.027 91 L HN 0.038 8.217 8.230 0.110 0.118 0.474 92 T N -1.343 113.212 114.554 0.003 0.000 3.007 92 T HA -0.265 4.186 4.350 -0.006 -0.105 0.270 92 T C 1.572 176.259 174.700 -0.023 0.000 1.107 92 T CA 2.549 64.646 62.100 -0.005 0.000 1.118 92 T CB -0.568 68.305 68.868 0.007 0.000 0.889 92 T HN 0.128 8.383 8.240 0.025 0.000 0.506 93 A N 2.089 124.883 122.820 -0.044 0.000 1.858 93 A HA -0.156 4.139 4.320 -0.040 0.000 0.216 93 A C 0.242 177.783 177.584 -0.072 0.000 1.190 93 A CA 2.356 54.354 52.037 -0.064 0.000 0.617 93 A CB -0.318 18.617 19.000 -0.108 0.000 0.827 93 A HN 0.231 8.302 8.150 -0.045 0.053 0.443 94 D N -4.679 115.664 120.400 -0.095 0.000 2.895 94 D HA 0.091 4.696 4.640 -0.059 0.000 0.350 94 D C -1.114 175.149 176.300 -0.062 0.000 1.389 94 D CA -0.146 53.807 54.000 -0.079 0.000 0.812 94 D CB 0.600 41.340 40.800 -0.100 0.000 1.164 94 D HN -0.373 7.924 8.370 -0.121 0.000 0.455 95 G N -2.141 106.632 108.800 -0.046 0.000 2.917 95 G HA2 0.263 4.206 3.960 -0.028 0.000 0.202 95 G HA3 0.263 4.426 3.960 -0.028 -0.219 0.202 95 G C -1.380 173.509 174.900 -0.017 0.000 1.302 95 G CA 0.052 45.134 45.100 -0.029 0.000 0.685 95 G HN -0.722 7.543 8.290 -0.043 0.000 0.914 96 G N 0.209 109.001 108.800 -0.012 0.000 3.957 96 G HA2 -0.056 3.900 3.960 -0.007 0.000 0.131 96 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.131 96 G C -3.005 171.896 174.900 0.002 0.000 2.236 96 G CA 0.162 45.259 45.100 -0.005 0.000 1.096 96 G HN 0.099 8.262 8.290 -0.014 0.118 0.322 97 D N -2.829 117.575 120.400 0.007 0.000 2.807 97 D HA 0.112 4.762 4.640 0.018 0.000 0.279 97 D C -2.470 173.842 176.300 0.019 0.000 1.247 97 D CA -1.119 52.890 54.000 0.014 0.000 0.749 97 D CB 1.384 42.192 40.800 0.013 0.000 1.264 97 D HN -0.570 7.803 8.370 0.006 0.000 0.421 98 V N -5.311 114.617 119.914 0.024 0.000 3.113 98 V HA 1.046 5.389 4.120 0.025 -0.208 0.316 98 V C -1.596 174.515 176.094 0.028 0.000 1.125 98 V CA -3.358 58.959 62.300 0.027 0.000 1.026 98 V CB 3.549 35.390 31.823 0.032 0.000 1.080 98 V HN 0.120 8.325 8.190 0.024 0.000 0.444 99 A N -0.722 122.118 122.820 0.033 0.000 2.585 99 A HA 0.249 4.588 4.320 0.031 0.000 0.299 99 A C -2.566 175.049 177.584 0.051 0.000 1.047 99 A CA 0.232 52.292 52.037 0.038 0.000 0.723 99 A CB 2.642 21.666 19.000 0.040 0.000 1.275 99 A HN -0.109 8.062 8.150 0.034 0.000 0.408 100 L N 2.095 123.346 121.223 0.045 0.000 2.278 100 L HA 0.283 4.662 4.340 0.064 0.000 0.287 100 L C -0.813 176.099 176.870 0.070 0.000 1.072 100 L CA -0.270 54.602 54.840 0.053 0.000 0.819 100 L CB -0.041 42.034 42.059 0.027 0.000 1.176 100 L HN 0.445 8.694 8.230 0.033 0.000 0.435 101 H N 7.785 126.858 119.070 0.004 0.000 2.266 101 H HA -0.024 4.534 4.556 0.003 0.000 0.309 101 H C -0.306 175.024 175.328 0.003 0.000 1.054 101 H CA 1.732 57.782 56.048 0.004 0.000 1.328 101 H CB 1.505 31.269 29.762 0.004 0.000 1.407 101 H HN 0.526 8.916 8.280 0.184 0.000 0.508 102 E N -4.412 115.798 120.200 0.017 0.000 2.410 102 E HA 0.218 4.490 4.350 -0.129 0.000 0.269 102 E C -2.218 174.393 176.600 0.019 0.000 0.937 102 E CA -1.240 55.132 56.400 -0.047 0.000 0.793 102 E CB 3.784 33.484 29.700 -0.000 0.000 1.314 102 E HN -0.528 7.966 8.360 0.224 0.000 0.447 103 I N 0.307 120.878 120.570 0.001 0.000 2.439 103 I HA 0.141 4.323 4.170 0.019 0.000 0.283 103 I C -1.047 175.076 176.117 0.010 0.000 1.023 103 I CA -1.174 60.132 61.300 0.009 0.000 1.100 103 I CB 1.015 39.015 38.000 -0.001 0.000 1.238 103 I HN 0.135 8.334 8.210 -0.018 0.000 0.445 104 A N 7.924 130.755 122.820 0.017 0.000 2.301 104 A HA 0.284 4.612 4.320 0.013 0.000 0.287 104 A C -0.333 177.257 177.584 0.010 0.000 1.274 104 A CA -0.614 51.432 52.037 0.015 0.000 0.865 104 A CB 1.214 20.225 19.000 0.019 0.000 1.324 104 A HN 0.201 8.364 8.150 0.023 0.000 0.508 105 G N -1.453 107.352 108.800 0.008 0.000 2.844 105 G HA2 -0.153 3.810 3.960 0.005 0.000 0.211 105 G HA3 -0.153 3.810 3.960 0.006 0.000 0.211 105 G C 0.221 175.125 174.900 0.006 0.000 1.368 105 G CA 1.112 46.216 45.100 0.006 0.000 0.815 105 G HN 0.101 8.396 8.290 0.009 0.000 0.649 106 N N -0.686 118.018 118.700 0.006 0.000 2.295 106 N HA -0.010 4.734 4.740 0.005 0.000 0.221 106 N C -1.652 173.862 175.510 0.008 0.000 1.129 106 N CA -0.143 52.910 53.050 0.006 0.000 0.836 106 N CB 0.540 39.030 38.487 0.005 0.000 1.040 106 N HN 0.091 8.475 8.380 0.007 0.000 0.494 107 V N -1.754 118.166 119.914 0.010 0.000 3.049 107 V HA 0.586 4.958 4.120 0.011 -0.245 0.309 107 V C -1.829 174.275 176.094 0.017 0.000 1.148 107 V CA -1.556 60.752 62.300 0.013 0.000 0.990 107 V CB 4.152 35.984 31.823 0.014 0.000 1.039 107 V HN -0.668 7.424 8.190 0.010 0.104 0.430 108 V N 2.482 122.407 119.914 0.019 0.000 2.487 108 V HA 0.254 4.390 4.120 0.026 0.000 0.298 108 V C -1.553 174.562 176.094 0.035 0.000 1.028 108 V CA -1.414 60.901 62.300 0.025 0.000 0.860 108 V CB 2.601 34.436 31.823 0.020 0.000 0.991 108 V HN -0.171 8.029 8.190 0.017 0.000 0.427 109 R N 7.259 127.791 120.500 0.053 0.000 2.248 109 R HA 0.442 5.051 4.340 0.050 -0.239 0.337 109 R C -1.152 175.197 176.300 0.083 0.000 1.106 109 R CA -0.543 55.601 56.100 0.073 0.000 0.959 109 R CB 0.299 30.674 30.300 0.126 0.000 1.075 109 R HN 0.409 8.711 8.270 0.054 0.000 0.480 110 L N 3.491 124.746 121.223 0.054 0.000 2.346 110 L HA 0.367 4.845 4.340 0.068 -0.097 0.274 110 L C -1.803 175.089 176.870 0.036 0.000 1.007 110 L CA -1.004 53.866 54.840 0.051 0.000 0.818 110 L CB 3.881 45.961 42.059 0.036 0.000 1.284 110 L HN 0.231 8.484 8.230 0.039 0.000 0.424 111 K N 3.321 123.744 120.400 0.039 0.000 2.299 111 K HA 0.277 4.599 4.320 0.004 0.000 0.268 111 K C -2.098 174.514 176.600 0.019 0.000 1.075 111 K CA -0.987 55.311 56.287 0.019 0.000 0.936 111 K CB 0.572 33.084 32.500 0.020 0.000 1.228 111 K HN 0.634 8.809 8.250 0.053 0.106 0.454 112 L N 4.777 126.009 121.223 0.014 0.000 2.313 112 L HA 0.263 4.616 4.340 0.021 0.000 0.283 112 L C -0.812 176.064 176.870 0.010 0.000 1.013 112 L CA -1.190 53.660 54.840 0.018 0.000 0.816 112 L CB 1.600 43.673 42.059 0.024 0.000 1.236 112 L HN 0.249 8.485 8.230 0.009 0.000 0.419 113 Q N 3.890 123.695 119.800 0.009 0.000 2.566 113 Q HA 0.131 4.470 4.340 -0.002 0.000 0.221 113 Q C -0.463 175.535 176.000 -0.003 0.000 1.195 113 Q CA -1.472 54.331 55.803 0.001 0.000 0.967 113 Q CB -0.489 28.248 28.738 -0.002 0.000 1.337 113 Q HN 0.491 8.768 8.270 0.013 0.000 0.553 114 G N 3.310 112.109 108.800 -0.002 0.000 2.547 114 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.214 114 G HA3 -0.103 3.947 3.960 -0.001 -0.091 0.214 114 G C -1.632 173.259 174.900 -0.015 0.000 1.254 114 G CA 0.907 46.004 45.100 -0.005 0.000 0.817 114 G HN -0.234 8.055 8.290 -0.000 0.000 0.551 115 A N -0.561 122.252 122.820 -0.013 0.000 2.374 115 A HA 0.327 4.634 4.320 -0.021 0.000 0.305 115 A C -1.615 175.961 177.584 -0.013 0.000 1.053 115 A CA -1.389 50.639 52.037 -0.016 0.000 0.726 115 A CB 1.699 20.690 19.000 -0.014 0.000 1.229 115 A HN -0.276 7.869 8.150 -0.009 0.000 0.431 116 C N 3.749 123.040 119.300 -0.014 0.000 2.595 116 C HA -0.209 4.244 4.460 -0.011 0.000 0.374 116 C C 0.155 175.139 174.990 -0.011 0.000 1.250 116 C CA 1.492 60.502 59.018 -0.012 0.000 1.595 116 C CB -2.140 25.592 27.740 -0.013 0.000 2.257 116 C HN 0.495 8.715 8.230 -0.017 0.000 0.568 117 G N 5.879 114.674 108.800 -0.010 0.000 2.325 117 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.295 117 G HA3 -0.037 3.918 3.960 -0.009 0.000 0.295 117 G C -1.264 173.631 174.900 -0.008 0.000 1.274 117 G CA 0.360 45.455 45.100 -0.009 0.000 0.857 117 G HN -0.484 7.800 8.290 -0.010 0.000 0.499 118 S N -1.834 113.862 115.700 -0.007 0.000 2.470 118 S HA 0.245 4.710 4.470 -0.008 0.000 0.222 118 S C 0.150 174.746 174.600 -0.007 0.000 1.024 118 S CA 1.872 60.068 58.200 -0.007 0.000 0.931 118 S CB 1.326 64.522 63.200 -0.006 0.000 0.791 118 S HN 0.207 8.513 8.310 -0.007 0.000 0.513 119 C N 3.816 123.112 119.300 -0.006 0.000 2.955 119 C HA 0.384 4.840 4.460 -0.005 0.000 0.262 119 C C -2.089 172.898 174.990 -0.005 0.000 1.279 119 C CA -2.985 56.030 59.018 -0.005 0.000 1.615 119 C CB -0.356 27.381 27.740 -0.005 0.000 1.755 119 C HN -0.344 7.882 8.230 -0.006 0.000 0.452 120 P HA 0.173 4.588 4.420 -0.007 0.000 0.271 120 P C -0.855 176.443 177.300 -0.003 0.000 1.220 120 P CA -0.043 63.054 63.100 -0.006 0.000 0.768 120 P CB 0.353 32.050 31.700 -0.006 0.000 0.848 121 S N 3.605 119.303 115.700 -0.003 0.000 2.564 121 S HA -0.076 4.394 4.470 0.001 0.000 0.231 121 S C 1.445 176.047 174.600 0.003 0.000 1.067 121 S CA 1.120 59.320 58.200 -0.000 0.000 0.908 121 S CB 0.334 63.534 63.200 -0.001 0.000 0.809 121 S HN 0.151 8.458 8.310 -0.005 0.000 0.491 122 S N 2.429 118.129 115.700 -0.000 0.000 2.419 122 S HA -0.205 4.270 4.470 0.008 0.000 0.233 122 S C 1.686 176.293 174.600 0.012 0.000 1.016 122 S CA 1.820 60.022 58.200 0.003 0.000 0.974 122 S CB -0.330 62.864 63.200 -0.010 0.000 0.786 122 S HN 0.104 8.411 8.310 -0.004 0.000 0.492 123 L N 1.724 122.951 121.223 0.007 0.000 2.013 123 L HA -0.286 4.062 4.340 0.013 0.000 0.212 123 L C 1.059 177.938 176.870 0.016 0.000 1.073 123 L CA 3.158 58.004 54.840 0.011 0.000 0.753 123 L CB -0.426 41.635 42.059 0.004 0.000 0.890 123 L HN -0.032 8.165 8.230 0.003 0.034 0.432 124 I N -4.241 116.337 120.570 0.013 0.000 2.439 124 I HA -0.383 3.795 4.170 0.014 0.000 0.251 124 I C 2.223 178.352 176.117 0.021 0.000 1.139 124 I CA 2.034 63.343 61.300 0.014 0.000 1.438 124 I CB -1.599 36.408 38.000 0.010 0.000 1.085 124 I HN -0.652 7.564 8.210 0.010 0.000 0.427 125 T N 1.989 116.558 114.554 0.025 0.000 2.821 125 T HA -0.302 4.067 4.350 0.032 0.000 0.267 125 T C 1.801 176.533 174.700 0.054 0.000 1.046 125 T CA 4.988 67.110 62.100 0.037 0.000 1.139 125 T CB 0.099 68.989 68.868 0.038 0.000 0.871 125 T HN -0.703 7.438 8.240 0.021 0.112 0.454 126 I N -3.288 117.317 120.570 0.059 0.000 2.852 126 I HA 0.039 4.274 4.170 0.108 0.000 0.264 126 I C 0.612 176.760 176.117 0.053 0.000 1.179 126 I CA 2.021 63.368 61.300 0.080 0.000 1.480 126 I CB -0.077 37.977 38.000 0.090 0.000 1.111 126 I HN 0.220 8.457 8.210 0.045 0.000 0.441 127 K N 1.771 122.192 120.400 0.036 0.000 2.044 127 K HA -0.444 3.892 4.320 0.026 0.000 0.210 127 K C 2.058 178.671 176.600 0.021 0.000 1.049 127 K CA 4.037 60.339 56.287 0.026 0.000 0.927 127 K CB -0.292 32.219 32.500 0.019 0.000 0.713 127 K HN 0.300 8.388 8.250 0.033 0.182 0.443 128 R N -4.141 116.371 120.500 0.020 0.000 2.148 128 R HA -0.175 4.171 4.340 0.010 0.000 0.227 128 R C 2.362 178.667 176.300 0.009 0.000 1.103 128 R CA 2.559 58.667 56.100 0.013 0.000 0.983 128 R CB -0.749 29.559 30.300 0.013 0.000 0.874 128 R HN -0.559 7.725 8.270 0.023 0.000 0.451 129 G N 0.542 109.352 108.800 0.016 0.000 2.454 129 G HA2 -0.213 3.739 3.960 -0.015 0.000 0.214 129 G HA3 -0.213 3.753 3.960 0.009 0.000 0.214 129 G C 0.865 175.763 174.900 -0.004 0.000 1.217 129 G CA 1.374 46.474 45.100 0.001 0.000 0.799 129 G HN -0.645 7.500 8.290 0.029 0.162 0.538 130 I N 2.230 122.808 120.570 0.013 0.000 2.127 130 I HA -0.534 3.638 4.170 0.005 0.000 0.241 130 I C 1.587 177.707 176.117 0.005 0.000 1.075 130 I CA 4.542 65.848 61.300 0.011 0.000 1.334 130 I CB -0.193 37.821 38.000 0.024 0.000 1.040 130 I HN -0.065 8.162 8.210 0.028 0.000 0.405 131 E N -0.629 119.576 120.200 0.008 0.000 2.171 131 E HA -0.439 3.915 4.350 0.007 0.000 0.197 131 E C 1.869 178.469 176.600 0.000 0.000 0.997 131 E CA 3.217 59.621 56.400 0.006 0.000 0.810 131 E CB -0.784 28.921 29.700 0.008 0.000 0.738 131 E HN -0.284 8.083 8.360 0.012 0.000 0.467 132 R N -1.085 119.413 120.500 -0.004 0.000 2.119 132 R HA -0.165 4.171 4.340 -0.006 0.000 0.222 132 R C 2.431 178.723 176.300 -0.013 0.000 1.088 132 R CA 1.987 58.081 56.100 -0.009 0.000 0.984 132 R CB -0.610 29.682 30.300 -0.013 0.000 0.884 132 R HN -0.803 7.337 8.270 -0.002 0.129 0.447 133 R N -1.053 119.438 120.500 -0.016 0.000 2.119 133 R HA -0.161 4.165 4.340 -0.023 0.000 0.222 133 R C 2.381 178.674 176.300 -0.011 0.000 1.088 133 R CA 1.996 58.085 56.100 -0.019 0.000 0.984 133 R CB -0.379 29.906 30.300 -0.025 0.000 0.884 133 R HN -0.247 7.876 8.270 -0.013 0.139 0.447 134 L N -0.042 121.178 121.223 -0.005 0.000 2.023 134 L HA -0.267 4.072 4.340 -0.002 0.000 0.205 134 L C 1.916 178.784 176.870 -0.002 0.000 1.073 134 L CA 3.015 57.853 54.840 -0.002 0.000 0.745 134 L CB 0.002 42.062 42.059 0.003 0.000 0.900 134 L HN 0.393 8.621 8.230 -0.004 0.000 0.435 135 M N -1.814 117.785 119.600 -0.002 0.000 2.195 135 M HA -0.356 4.233 4.480 -0.001 -0.109 0.260 135 M C 1.907 178.204 176.300 -0.004 0.000 1.066 135 M CA 2.186 57.484 55.300 -0.003 0.000 1.089 135 M CB -0.648 31.951 32.600 -0.002 0.000 1.377 135 M HN -0.507 7.782 8.290 -0.002 0.000 0.411 136 E N -1.887 118.309 120.200 -0.007 0.000 2.209 136 E HA -0.245 4.100 4.350 -0.008 0.000 0.196 136 E C 0.830 177.427 176.600 -0.007 0.000 0.993 136 E CA 2.181 58.576 56.400 -0.008 0.000 0.819 136 E CB 0.123 29.816 29.700 -0.012 0.000 0.745 136 E HN -0.257 7.974 8.360 -0.008 0.125 0.477 137 K N -3.357 117.040 120.400 -0.005 0.000 2.325 137 K HA 0.074 4.392 4.320 -0.004 0.000 0.203 137 K C 0.852 177.450 176.600 -0.003 0.000 1.128 137 K CA 0.813 57.097 56.287 -0.004 0.000 0.931 137 K CB 2.208 34.706 32.500 -0.004 0.000 1.125 137 K HN -0.117 7.967 8.250 -0.005 0.163 0.487 138 I N 0.792 121.361 120.570 -0.002 0.000 2.523 138 I HA 0.345 4.514 4.170 -0.001 0.000 0.281 138 I C -1.742 174.375 176.117 -0.000 0.000 1.126 138 I CA -3.047 58.253 61.300 -0.001 0.000 1.187 138 I CB 0.128 38.128 38.000 0.000 0.000 1.478 138 I HN 0.194 8.297 8.210 -0.002 0.105 0.522 139 P HA -0.063 4.357 4.420 -0.001 0.000 0.230 139 P C -0.240 177.060 177.300 -0.000 0.000 1.158 139 P CA 1.243 64.343 63.100 -0.001 0.000 0.769 139 P CB 0.159 31.858 31.700 -0.002 0.000 0.807 140 D N -2.237 118.163 120.400 0.000 0.000 2.190 140 D HA -0.215 4.425 4.640 0.000 0.000 0.200 140 D C 0.249 176.550 176.300 0.001 0.000 0.992 140 D CA 1.508 55.509 54.000 0.001 0.000 0.854 140 D CB -0.090 40.710 40.800 0.000 0.000 0.936 140 D HN 0.193 8.497 8.370 -0.000 0.066 0.462 141 V N -1.589 118.326 119.914 0.002 0.000 2.732 141 V HA -0.244 3.878 4.120 0.004 0.000 0.297 141 V C -0.583 175.513 176.094 0.003 0.000 1.060 141 V CA -0.084 62.218 62.300 0.003 0.000 1.038 141 V CB 0.864 32.690 31.823 0.005 0.000 1.003 141 V HN -0.892 7.270 8.190 0.002 0.029 0.481 142 A N 4.684 127.506 122.820 0.004 0.000 1.956 142 A HA 0.050 4.372 4.320 0.003 0.000 0.212 142 A C -0.785 176.802 177.584 0.004 0.000 1.188 142 A CA 0.628 52.667 52.037 0.004 0.000 0.675 142 A CB 1.072 20.074 19.000 0.004 0.000 0.845 142 A HN 0.098 8.251 8.150 0.005 0.000 0.455 143 A N -5.114 117.709 122.820 0.006 0.000 2.467 143 A HA 0.286 4.610 4.320 0.006 0.000 0.301 143 A C -2.499 175.090 177.584 0.009 0.000 1.126 143 A CA -0.361 51.680 52.037 0.007 0.000 0.632 143 A CB 1.790 20.794 19.000 0.006 0.000 1.331 143 A HN -0.761 7.393 8.150 0.006 0.000 0.482 144 V N -5.768 114.152 119.914 0.010 0.000 3.007 144 V HA 0.451 4.744 4.120 0.015 -0.163 0.311 144 V C -2.075 174.027 176.094 0.013 0.000 1.120 144 V CA -2.008 60.300 62.300 0.013 0.000 0.980 144 V CB 3.887 35.719 31.823 0.015 0.000 1.033 144 V HN 0.079 8.275 8.190 0.009 0.000 0.429 145 E N 0.496 120.706 120.200 0.016 0.000 2.416 145 E HA 0.592 4.947 4.350 0.010 0.000 0.273 145 E C -2.504 174.104 176.600 0.012 0.000 0.935 145 E CA -3.133 53.275 56.400 0.012 0.000 0.784 145 E CB 3.543 33.250 29.700 0.011 0.000 1.301 145 E HN 0.471 8.843 8.360 0.020 0.000 0.454 146 P HA 0.195 4.780 4.420 -0.001 -0.166 0.288 146 P C -0.190 177.098 177.300 -0.020 0.000 1.291 146 P CA -0.905 62.191 63.100 -0.006 0.000 0.766 146 P CB 1.269 32.962 31.700 -0.011 0.000 1.242 147 V N -2.709 117.174 119.914 -0.051 0.000 3.307 147 V HA 0.006 4.058 4.120 -0.113 0.000 0.253 147 V C -1.152 174.876 176.094 -0.110 0.000 1.149 147 V CA 0.928 63.156 62.300 -0.119 0.000 1.112 147 V CB 0.029 31.732 31.823 -0.199 0.000 0.777 147 V HN 0.404 8.567 8.190 -0.045 0.000 0.464 148 T N -4.637 109.876 114.554 -0.068 0.000 2.716 148 T HA 0.198 4.516 4.350 -0.054 0.000 0.286 148 T C -1.533 173.149 174.700 -0.030 0.000 1.052 148 T CA -2.473 59.596 62.100 -0.052 0.000 1.024 148 T CB 1.889 70.725 68.868 -0.052 0.000 1.349 148 T HN -0.888 7.319 8.240 -0.055 0.000 0.525 149 D N 1.089 121.475 120.400 -0.024 0.000 2.508 149 D HA 0.107 4.739 4.640 -0.013 0.000 0.224 149 D C -0.493 175.799 176.300 -0.014 0.000 1.171 149 D CA 0.921 54.912 54.000 -0.015 0.000 1.006 149 D CB -0.807 39.986 40.800 -0.012 0.000 1.073 149 D HN 0.259 8.614 8.370 -0.025 0.000 0.513 150 K N 1.023 121.415 120.400 -0.013 0.000 2.734 150 K HA 0.112 4.427 4.320 -0.010 0.000 0.200 150 K C -0.769 175.827 176.600 -0.007 0.000 1.120 150 K CA -0.332 55.948 56.287 -0.011 0.000 1.067 150 K CB 0.826 33.318 32.500 -0.013 0.000 0.771 150 K HN -0.390 7.824 8.250 -0.013 0.028 0.481 151 E N 0.635 120.832 120.200 -0.005 0.000 2.206 151 E HA -0.048 4.301 4.350 -0.001 0.000 0.195 151 E C 0.470 177.069 176.600 -0.001 0.000 0.935 151 E CA 1.628 58.027 56.400 -0.002 0.000 0.875 151 E CB 0.476 30.175 29.700 -0.001 0.000 0.841 151 E HN 0.040 8.397 8.360 -0.006 0.000 0.477 152 T N 1.023 115.576 114.554 -0.002 0.000 3.375 152 T HA 0.133 4.483 4.350 -0.001 0.000 0.363 152 T C -0.810 173.889 174.700 -0.002 0.000 1.837 152 T CA -0.714 61.385 62.100 -0.001 0.000 1.445 152 T CB -0.959 67.908 68.868 -0.001 0.000 1.089 152 T HN -0.409 7.830 8.240 -0.003 0.000 0.722 153 G N 0.000 108.799 108.800 -0.002 0.000 5.446 153 G HA2 0.000 nan 3.960 nan 0.000 0.244 153 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 153 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 153 G HN 0.000 8.289 8.290 -0.002 0.000 0.925