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 2osg_1_B DATA FIRST_RESID 84 DATA SEQUENCE MIGVLLMKSR ANEEYGLRLG SQIFVKEMTR TGLATKDGNL HEGDIILKIN DATA SEQUENCE GTVTENMSLT DARKLIEKSR GKLQLVVLRD SLE 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 84 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 84 M C 0.000 176.291 176.300 -0.015 0.000 1.140 84 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 84 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 85 I N 2.955 123.514 120.570 -0.017 0.000 2.418 85 I HA 0.312 4.474 4.170 -0.014 0.000 0.287 85 I C -1.147 174.959 176.117 -0.019 0.000 1.008 85 I CA -0.121 61.169 61.300 -0.017 0.000 1.104 85 I CB 0.668 38.658 38.000 -0.016 0.000 1.264 85 I HN -0.131 8.067 8.210 -0.020 0.000 0.438 86 G N 5.798 114.588 108.800 -0.018 0.000 2.498 86 G HA2 0.316 4.261 3.960 -0.025 0.000 0.312 86 G HA3 0.316 4.264 3.960 -0.020 0.000 0.312 86 G C -1.571 173.317 174.900 -0.020 0.000 1.230 86 G CA -0.502 44.585 45.100 -0.021 0.000 0.968 86 G HN 0.123 8.404 8.290 -0.015 0.000 0.481 87 V N 0.310 120.209 119.914 -0.025 0.000 2.709 87 V HA 0.163 4.274 4.120 -0.016 0.000 0.308 87 V C -0.424 175.652 176.094 -0.030 0.000 1.062 87 V CA -0.708 61.578 62.300 -0.023 0.000 0.901 87 V CB 2.550 34.359 31.823 -0.023 0.000 1.003 87 V HN 0.026 8.197 8.190 -0.032 0.000 0.425 88 L N 5.309 126.521 121.223 -0.018 0.000 2.262 88 L HA 0.281 4.601 4.340 -0.034 0.000 0.288 88 L C -0.405 176.466 176.870 0.001 0.000 1.035 88 L CA -0.516 54.315 54.840 -0.015 0.000 0.820 88 L CB 0.386 42.444 42.059 -0.001 0.000 1.204 88 L HN 0.102 8.326 8.230 -0.009 0.000 0.424 89 L N 4.934 126.147 121.223 -0.016 0.000 2.295 89 L HA 0.366 4.751 4.340 0.075 0.000 0.285 89 L C -0.712 176.277 176.870 0.200 0.000 1.035 89 L CA -0.386 54.487 54.840 0.056 0.000 0.806 89 L CB 1.589 43.632 42.059 -0.027 0.000 1.214 89 L HN 0.247 8.434 8.230 -0.071 0.000 0.426 90 M N 4.825 124.567 119.600 0.235 0.000 2.654 90 M HA 0.345 4.976 4.480 0.252 0.000 0.310 90 M C -0.913 175.481 176.300 0.157 0.000 1.211 90 M CA -0.529 54.899 55.300 0.214 0.000 0.947 90 M CB 2.396 35.053 32.600 0.094 0.000 1.647 90 M HN 0.253 8.647 8.290 0.174 0.000 0.481 91 K N 1.765 122.153 120.400 -0.019 0.000 2.144 91 K HA 0.151 4.174 4.320 -0.495 0.000 0.270 91 K C -0.732 175.791 176.600 -0.127 0.000 1.005 91 K CA -0.323 55.814 56.287 -0.250 0.000 0.932 91 K CB 0.535 32.874 32.500 -0.267 0.000 1.021 91 K HN 0.072 8.343 8.250 0.036 0.000 0.462 92 S N 0.845 116.457 115.700 -0.145 0.000 2.634 92 S HA -0.035 4.404 4.470 -0.052 0.000 0.261 92 S C 0.548 175.107 174.600 -0.068 0.000 1.271 92 S CA -0.499 57.653 58.200 -0.080 0.000 0.985 92 S CB 0.806 63.964 63.200 -0.070 0.000 0.968 92 S HN 0.077 8.258 8.310 -0.217 0.000 0.568 93 R N 1.329 121.802 120.500 -0.044 0.000 3.688 93 R HA -0.118 4.200 4.340 -0.036 0.000 0.194 93 R C -1.245 175.032 176.300 -0.037 0.000 1.677 93 R CA 0.351 56.430 56.100 -0.036 0.000 1.351 93 R CB -1.818 28.468 30.300 -0.023 0.000 1.338 93 R HN 0.394 8.642 8.270 -0.036 0.000 0.731 94 A N 3.931 126.722 122.820 -0.049 0.000 2.560 94 A HA 0.002 4.301 4.320 -0.035 0.000 0.300 94 A C -2.175 175.376 177.584 -0.056 0.000 1.062 94 A CA -0.542 51.468 52.037 -0.045 0.000 0.767 94 A CB 1.895 20.870 19.000 -0.042 0.000 1.288 94 A HN 0.088 8.149 8.150 -0.060 0.052 0.396 95 N N 2.679 121.353 118.700 -0.043 0.000 2.399 95 N HA -0.076 4.635 4.740 -0.049 0.000 0.284 95 N C -0.754 174.727 175.510 -0.047 0.000 1.283 95 N CA 0.714 53.738 53.050 -0.042 0.000 0.972 95 N CB -1.055 37.416 38.487 -0.028 0.000 1.328 95 N HN 0.345 8.705 8.380 -0.034 0.000 0.486 96 E N 2.580 122.739 120.200 -0.069 0.000 2.435 96 E HA 0.128 4.451 4.350 -0.045 0.000 0.277 96 E C -1.542 174.996 176.600 -0.103 0.000 1.106 96 E CA -1.000 55.359 56.400 -0.069 0.000 0.868 96 E CB 2.445 32.106 29.700 -0.065 0.000 1.454 96 E HN -0.059 8.249 8.360 -0.086 0.000 0.452 97 E N -0.673 119.482 120.200 -0.075 0.000 2.504 97 E HA 0.244 4.536 4.350 -0.097 0.000 0.253 97 E C -0.322 176.214 176.600 -0.106 0.000 1.151 97 E CA -0.595 55.767 56.400 -0.063 0.000 0.972 97 E CB 0.509 30.227 29.700 0.030 0.000 1.247 97 E HN 0.057 8.390 8.360 -0.046 0.000 0.519 98 Y N -0.478 119.823 120.300 0.001 0.000 2.337 98 Y HA -0.146 4.404 4.550 0.001 0.000 0.293 98 Y C 1.196 177.097 175.900 0.001 0.000 1.123 98 Y CA 1.129 59.230 58.100 0.001 0.000 1.201 98 Y CB 0.432 38.892 38.460 0.001 0.000 1.011 98 Y HN -0.025 8.412 8.280 0.261 0.000 0.545 99 G N -2.569 106.320 108.800 0.148 0.000 2.160 99 G HA2 -0.306 3.693 3.960 0.064 0.000 0.244 99 G HA3 -0.306 3.693 3.960 0.065 0.000 0.244 99 G C -0.901 174.046 174.900 0.079 0.000 1.022 99 G CA -0.016 45.135 45.100 0.085 0.000 0.741 99 G HN -0.204 8.181 8.290 0.159 0.000 0.508 100 L N -0.461 120.816 121.223 0.091 0.000 2.272 100 L HA 0.143 4.507 4.340 0.040 0.000 0.289 100 L C -0.653 176.234 176.870 0.029 0.000 1.032 100 L CA -0.544 54.325 54.840 0.047 0.000 0.810 100 L CB 0.891 42.963 42.059 0.022 0.000 1.205 100 L HN -0.489 7.818 8.230 0.128 0.000 0.422 101 R N 5.152 125.664 120.500 0.020 0.000 2.198 101 R HA 0.176 4.527 4.340 0.018 0.000 0.339 101 R C -0.511 175.793 176.300 0.008 0.000 1.020 101 R CA -0.347 55.762 56.100 0.015 0.000 0.864 101 R CB 0.425 30.734 30.300 0.016 0.000 1.105 101 R HN 0.216 8.498 8.270 0.020 0.000 0.463 102 L N 5.910 127.135 121.223 0.005 0.000 2.264 102 L HA 0.275 4.614 4.340 -0.001 0.000 0.289 102 L C 0.290 177.165 176.870 0.008 0.000 1.044 102 L CA -0.145 54.696 54.840 0.001 0.000 0.807 102 L CB 0.946 43.002 42.059 -0.006 0.000 1.192 102 L HN 0.379 8.614 8.230 0.007 0.000 0.425 103 G N 2.608 111.414 108.800 0.011 0.000 2.537 103 G HA2 0.491 4.461 3.960 0.017 0.000 0.323 103 G HA3 0.491 4.461 3.960 0.017 0.000 0.323 103 G C -2.093 172.822 174.900 0.025 0.000 1.207 103 G CA -0.496 44.614 45.100 0.017 0.000 0.976 103 G HN 0.238 8.532 8.290 0.008 0.000 0.487 104 S N -0.575 115.145 115.700 0.033 0.000 2.566 104 S HA 0.340 4.846 4.470 0.060 0.000 0.298 104 S C -0.994 173.643 174.600 0.062 0.000 1.083 104 S CA -0.709 57.522 58.200 0.052 0.000 0.978 104 S CB 2.236 65.466 63.200 0.050 0.000 1.073 104 S HN 0.187 8.514 8.310 0.028 0.000 0.491 105 Q N -0.079 119.782 119.800 0.102 0.000 2.389 105 Q HA 0.710 5.255 4.340 0.074 -0.160 0.277 105 Q C -0.644 175.458 176.000 0.171 0.000 1.082 105 Q CA -1.363 54.507 55.803 0.113 0.000 0.810 105 Q CB 3.407 32.209 28.738 0.107 0.000 1.374 105 Q HN 0.044 8.395 8.270 0.135 0.000 0.422 106 I N 3.272 123.898 120.570 0.094 0.000 2.352 106 I HA 0.211 4.336 4.170 -0.074 0.000 0.290 106 I C -0.959 175.207 176.117 0.081 0.000 1.036 106 I CA 0.272 61.578 61.300 0.010 0.000 1.336 106 I CB 0.152 38.126 38.000 -0.044 0.000 1.407 106 I HN -0.022 8.229 8.210 0.067 0.000 0.497 107 F N 4.699 124.653 119.950 0.007 0.000 2.613 107 F HA 0.724 5.343 4.527 0.013 -0.084 0.342 107 F C -0.936 174.870 175.800 0.010 0.000 1.066 107 F CA -3.444 54.563 58.000 0.011 0.000 1.002 107 F CB 2.252 41.260 39.000 0.013 0.000 1.319 107 F HN -0.185 7.772 8.300 -0.571 0.000 0.495 108 V N 1.040 121.077 119.914 0.205 0.000 2.352 108 V HA -0.066 4.041 4.120 -0.022 0.000 0.253 108 V C 0.113 176.290 176.094 0.139 0.000 1.083 108 V CA 0.631 62.983 62.300 0.086 0.000 0.993 108 V CB -0.888 30.991 31.823 0.094 0.000 1.111 108 V HN 0.018 8.404 8.190 0.327 0.000 0.490 109 K N 7.635 128.007 120.400 -0.046 0.000 1.985 109 K HA -0.271 4.199 4.320 0.250 0.000 0.210 109 K C -1.060 175.575 176.600 0.059 0.000 1.047 109 K CA 1.717 58.023 56.287 0.031 0.000 0.932 109 K CB 0.529 32.960 32.500 -0.115 0.000 0.716 109 K HN 0.044 8.177 8.250 -0.195 0.000 0.439 110 E N -5.064 115.140 120.200 0.006 0.000 2.380 110 E HA 0.114 4.471 4.350 0.011 0.000 0.281 110 E C -1.655 174.937 176.600 -0.013 0.000 0.999 110 E CA -0.625 55.777 56.400 0.003 0.000 0.800 110 E CB 1.590 31.292 29.700 0.004 0.000 1.228 110 E HN -0.417 7.928 8.360 -0.026 0.000 0.436 111 M N -0.183 119.408 119.600 -0.015 0.000 2.619 111 M HA 0.328 4.796 4.480 -0.019 0.000 0.297 111 M C -1.057 175.232 176.300 -0.018 0.000 1.229 111 M CA -0.618 54.671 55.300 -0.019 0.000 0.860 111 M CB 2.106 34.694 32.600 -0.020 0.000 1.741 111 M HN -0.089 8.192 8.290 -0.016 0.000 0.462 112 T N 2.104 116.649 114.554 -0.016 0.000 2.888 112 T HA 0.038 4.380 4.350 -0.014 0.000 0.301 112 T C -0.025 174.666 174.700 -0.016 0.000 1.001 112 T CA -0.153 61.939 62.100 -0.015 0.000 1.147 112 T CB 0.141 69.001 68.868 -0.012 0.000 0.931 112 T HN 0.169 8.399 8.240 -0.016 0.000 0.541 113 R N 3.776 124.267 120.500 -0.015 0.000 2.643 113 R HA -0.209 4.119 4.340 -0.020 0.000 0.270 113 R C 0.007 176.300 176.300 -0.013 0.000 1.061 113 R CA 0.611 56.702 56.100 -0.016 0.000 1.107 113 R CB 0.145 30.436 30.300 -0.014 0.000 0.999 113 R HN -0.056 8.206 8.270 -0.014 0.000 0.460 114 T N -1.604 112.943 114.554 -0.013 0.000 4.252 114 T HA -0.357 3.988 4.350 -0.009 0.000 0.331 114 T C -0.833 173.862 174.700 -0.008 0.000 0.771 114 T CA 0.895 62.989 62.100 -0.009 0.000 1.939 114 T CB -1.484 67.380 68.868 -0.007 0.000 1.907 114 T HN 0.326 8.557 8.240 -0.015 0.000 0.892 115 G N -0.852 107.942 108.800 -0.010 0.000 2.642 115 G HA2 0.278 4.234 3.960 -0.007 0.000 0.291 115 G HA3 0.278 4.232 3.960 -0.010 0.000 0.291 115 G C -0.683 174.213 174.900 -0.007 0.000 1.345 115 G CA -1.597 43.498 45.100 -0.008 0.000 1.043 115 G HN -0.801 7.464 8.290 -0.013 0.018 0.528 116 L N -0.570 120.650 121.223 -0.005 0.000 2.156 116 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 116 L C 2.261 179.130 176.870 -0.002 0.000 1.095 116 L CA 2.748 57.587 54.840 -0.003 0.000 0.770 116 L CB -0.267 41.790 42.059 -0.002 0.000 0.914 116 L HN 0.367 8.593 8.230 -0.006 0.000 0.439 117 A N -1.659 121.159 122.820 -0.004 0.000 1.930 117 A HA -0.248 4.141 4.320 0.002 -0.068 0.215 117 A C 1.892 179.472 177.584 -0.005 0.000 1.176 117 A CA 2.756 54.791 52.037 -0.003 0.000 0.632 117 A CB -0.727 18.270 19.000 -0.005 0.000 0.819 117 A HN 0.163 8.288 8.150 -0.006 0.021 0.445 118 T N -2.945 111.602 114.554 -0.012 0.000 2.942 118 T HA -0.311 4.023 4.350 -0.027 0.000 0.265 118 T C 1.039 175.734 174.700 -0.008 0.000 1.062 118 T CA 2.782 64.871 62.100 -0.018 0.000 1.139 118 T CB -0.233 68.620 68.868 -0.025 0.000 0.883 118 T HN -0.106 8.126 8.240 -0.012 0.000 0.468 119 K N 0.259 120.657 120.400 -0.004 0.000 2.097 119 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 119 K C 1.136 177.740 176.600 0.006 0.000 1.049 119 K CA 2.295 58.582 56.287 0.001 0.000 0.933 119 K CB 0.166 32.666 32.500 0.000 0.000 0.717 119 K HN -0.431 7.816 8.250 -0.005 0.000 0.442 120 D N -5.411 114.993 120.400 0.008 0.000 2.338 120 D HA 0.110 4.758 4.640 0.013 0.000 0.208 120 D C 0.154 176.468 176.300 0.022 0.000 0.997 120 D CA -0.162 53.846 54.000 0.013 0.000 0.880 120 D CB 1.266 42.074 40.800 0.012 0.000 0.980 120 D HN -0.694 7.668 8.370 0.005 0.011 0.509 121 G N 0.534 109.347 108.800 0.022 0.000 2.225 121 G HA2 -0.376 3.645 3.960 0.025 0.000 0.264 121 G HA3 -0.376 3.617 3.960 0.054 0.000 0.264 121 G C 0.390 175.323 174.900 0.055 0.000 1.060 121 G CA 0.587 45.711 45.100 0.040 0.000 0.833 121 G HN 0.061 8.252 8.290 0.012 0.106 0.498 122 N N -1.100 117.622 118.700 0.037 0.000 2.104 122 N HA -0.343 4.419 4.740 0.037 0.000 0.190 122 N C -0.189 175.354 175.510 0.055 0.000 1.024 122 N CA 1.945 55.018 53.050 0.038 0.000 0.853 122 N CB 0.265 38.767 38.487 0.025 0.000 1.008 122 N HN -0.280 8.116 8.380 0.025 0.000 0.424 123 L N -1.551 119.708 121.223 0.060 0.000 2.401 123 L HA 0.118 4.518 4.340 0.100 0.000 0.266 123 L C -1.721 175.214 176.870 0.109 0.000 0.991 123 L CA -0.906 53.985 54.840 0.085 0.000 0.818 123 L CB 3.008 45.104 42.059 0.063 0.000 1.321 123 L HN -0.522 7.734 8.230 0.043 0.000 0.413 124 H N 1.503 120.592 119.070 0.033 0.000 2.487 124 H HA 0.180 4.752 4.556 0.027 0.000 0.333 124 H C -0.384 174.975 175.328 0.053 0.000 1.114 124 H CA -0.542 55.526 56.048 0.033 0.000 1.310 124 H CB 2.660 32.437 29.762 0.024 0.000 1.462 124 H HN 0.161 8.576 8.280 0.225 0.000 0.516 125 E N 4.677 124.856 120.200 -0.034 0.000 2.463 125 E HA -0.486 4.029 4.350 0.070 -0.123 0.248 125 E C -0.028 176.650 176.600 0.131 0.000 1.106 125 E CA 1.917 58.343 56.400 0.043 0.000 0.946 125 E CB -0.838 28.850 29.700 -0.020 0.000 0.971 125 E HN 0.578 8.769 8.360 -0.281 0.000 0.478 126 G N 6.276 115.204 108.800 0.215 0.000 2.232 126 G HA2 -0.439 3.714 3.960 0.321 0.000 0.226 126 G HA3 -0.439 3.560 3.960 0.066 0.000 0.226 126 G C -0.548 174.417 174.900 0.109 0.000 0.996 126 G CA -0.523 44.683 45.100 0.175 0.000 0.626 126 G HN 0.733 9.064 8.290 0.257 0.112 0.509 127 D N 1.453 121.951 120.400 0.162 0.000 2.443 127 D HA -0.059 4.619 4.640 0.063 0.000 0.239 127 D C -0.211 176.182 176.300 0.155 0.000 1.136 127 D CA 1.023 55.097 54.000 0.122 0.000 0.879 127 D CB 1.418 42.301 40.800 0.138 0.000 1.195 127 D HN -0.088 8.199 8.370 0.191 0.198 0.443 128 I N -2.522 118.105 120.570 0.096 0.000 2.471 128 I HA 0.045 4.336 4.170 0.202 0.000 0.286 128 I C -1.916 174.258 176.117 0.096 0.000 1.079 128 I CA 0.252 61.621 61.300 0.116 0.000 1.398 128 I CB -0.044 37.990 38.000 0.057 0.000 1.403 128 I HN 0.133 8.373 8.210 0.049 0.000 0.530 129 I N 3.757 124.391 120.570 0.106 0.000 2.440 129 I HA 0.114 4.445 4.170 0.059 -0.127 0.294 129 I C -0.996 175.151 176.117 0.050 0.000 0.995 129 I CA -0.225 61.115 61.300 0.067 0.000 1.306 129 I CB 1.185 39.219 38.000 0.055 0.000 1.407 129 I HN -0.181 8.115 8.210 0.143 0.000 0.501 130 L N 4.538 125.782 121.223 0.035 0.000 2.316 130 L HA 0.269 4.626 4.340 0.029 0.000 0.207 130 L C -1.161 175.722 176.870 0.021 0.000 1.070 130 L CA 0.373 55.230 54.840 0.027 0.000 0.820 130 L CB 2.623 44.695 42.059 0.021 0.000 0.992 130 L HN 0.946 9.065 8.230 0.033 0.131 0.466 131 K N -4.116 116.295 120.400 0.019 0.000 2.551 131 K HA 0.342 4.793 4.320 0.012 -0.124 0.269 131 K C -2.257 174.349 176.600 0.011 0.000 0.949 131 K CA -0.670 55.625 56.287 0.013 0.000 0.849 131 K CB 4.217 36.724 32.500 0.011 0.000 1.411 131 K HN -0.888 7.375 8.250 0.021 0.000 0.432 132 I N -0.429 120.145 120.570 0.006 0.000 2.468 132 I HA 0.484 4.818 4.170 0.005 -0.162 0.285 132 I C -0.219 175.898 176.117 0.001 0.000 1.039 132 I CA -1.044 60.258 61.300 0.003 0.000 1.074 132 I CB 2.333 40.332 38.000 -0.002 0.000 1.228 132 I HN 1.032 9.122 8.210 0.005 0.123 0.436 133 N N 8.701 127.402 118.700 0.002 0.000 2.708 133 N HA -0.336 4.405 4.740 0.001 0.000 0.249 133 N C -0.409 175.101 175.510 0.001 0.000 1.097 133 N CA 1.367 54.417 53.050 0.001 0.000 0.710 133 N CB -1.906 36.580 38.487 -0.001 0.000 1.032 133 N HN 1.312 9.558 8.380 0.003 0.136 0.551 134 G N -8.174 100.627 108.800 0.003 0.000 2.176 134 G HA2 -0.440 3.523 3.960 0.004 0.000 0.253 134 G HA3 -0.440 3.522 3.960 0.002 0.000 0.253 134 G C -0.672 174.230 174.900 0.003 0.000 0.979 134 G CA 0.066 45.168 45.100 0.003 0.000 0.641 134 G HN 0.198 8.469 8.290 0.004 0.021 0.530 135 T N 3.789 118.344 114.554 0.002 0.000 2.795 135 T HA 0.207 4.558 4.350 0.002 0.000 0.282 135 T C -0.342 174.360 174.700 0.004 0.000 0.980 135 T CA 0.363 62.464 62.100 0.002 0.000 1.012 135 T CB 1.441 70.309 68.868 -0.001 0.000 0.936 135 T HN -0.033 7.993 8.240 0.002 0.216 0.457 136 V N 6.383 126.300 119.914 0.005 0.000 2.928 136 V HA -0.286 3.839 4.120 0.009 0.000 0.307 136 V C 0.426 176.525 176.094 0.008 0.000 1.105 136 V CA 1.796 64.101 62.300 0.008 0.000 1.223 136 V CB 0.041 31.869 31.823 0.008 0.000 0.930 136 V HN 0.646 8.838 8.190 0.004 0.000 0.499 137 T N 3.605 118.167 114.554 0.014 0.000 3.215 137 T HA 0.104 4.460 4.350 0.010 0.000 0.271 137 T C -1.217 173.498 174.700 0.025 0.000 1.012 137 T CA -0.045 62.065 62.100 0.017 0.000 0.899 137 T CB 0.517 69.399 68.868 0.023 0.000 1.089 137 T HN -0.109 8.140 8.240 0.015 0.000 0.552 138 E N 0.503 120.716 120.200 0.021 0.000 2.176 138 E HA 0.197 4.692 4.350 0.033 -0.125 0.267 138 E C -0.546 176.065 176.600 0.019 0.000 0.893 138 E CA -0.877 55.537 56.400 0.025 0.000 0.761 138 E CB 1.797 31.510 29.700 0.022 0.000 1.133 138 E HN -0.372 7.929 8.360 0.017 0.069 0.409 139 N N 0.355 119.068 118.700 0.022 0.000 2.955 139 N HA -0.557 4.195 4.740 0.020 0.000 0.230 139 N C -0.821 174.696 175.510 0.012 0.000 0.891 139 N CA 2.185 55.246 53.050 0.017 0.000 1.002 139 N CB -1.351 37.144 38.487 0.014 0.000 1.063 139 N HN 1.084 9.366 8.380 0.029 0.115 0.601 140 M N -0.170 119.436 119.600 0.010 0.000 2.167 140 M HA -0.085 4.397 4.480 0.003 0.000 0.300 140 M C -0.829 175.470 176.300 -0.001 0.000 1.171 140 M CA 0.161 55.463 55.300 0.003 0.000 1.171 140 M CB 1.169 33.769 32.600 0.001 0.000 1.396 140 M HN -0.170 8.015 8.290 0.013 0.113 0.466 141 S N -0.727 114.970 115.700 -0.006 0.000 2.585 141 S HA 0.211 4.677 4.470 -0.008 0.000 0.277 141 S C 1.237 175.824 174.600 -0.021 0.000 1.241 141 S CA -0.731 57.463 58.200 -0.010 0.000 1.041 141 S CB 1.495 64.690 63.200 -0.009 0.000 0.987 141 S HN -0.034 8.273 8.310 -0.006 0.000 0.512 142 L N 2.609 123.815 121.223 -0.028 0.000 2.046 142 L HA -0.275 4.029 4.340 -0.060 0.000 0.208 142 L C 1.620 178.465 176.870 -0.041 0.000 1.077 142 L CA 3.596 58.409 54.840 -0.046 0.000 0.747 142 L CB -0.275 41.753 42.059 -0.051 0.000 0.896 142 L HN 0.702 8.919 8.230 -0.022 0.000 0.432 143 T N -4.301 110.236 114.554 -0.029 0.000 2.788 143 T HA -0.380 3.953 4.350 -0.028 0.000 0.268 143 T C 1.632 176.319 174.700 -0.022 0.000 1.044 143 T CA 3.837 65.922 62.100 -0.024 0.000 1.139 143 T CB -1.292 67.566 68.868 -0.018 0.000 0.867 143 T HN -0.003 8.222 8.240 -0.024 0.000 0.454 144 D N 1.364 121.752 120.400 -0.019 0.000 2.097 144 D HA -0.223 4.409 4.640 -0.014 0.000 0.195 144 D C 1.704 177.992 176.300 -0.020 0.000 0.989 144 D CA 3.011 57.001 54.000 -0.016 0.000 0.827 144 D CB -0.306 40.486 40.800 -0.012 0.000 0.966 144 D HN -0.060 8.219 8.370 -0.019 0.080 0.456 145 A N -0.191 122.613 122.820 -0.026 0.000 1.902 145 A HA -0.420 3.886 4.320 -0.023 0.000 0.217 145 A C 1.999 179.563 177.584 -0.034 0.000 1.181 145 A CA 3.296 55.314 52.037 -0.031 0.000 0.623 145 A CB -0.521 18.454 19.000 -0.043 0.000 0.818 145 A HN -0.107 8.027 8.150 -0.028 0.000 0.443 146 R N -2.124 118.353 120.500 -0.038 0.000 2.092 146 R HA -0.266 4.050 4.340 -0.040 0.000 0.231 146 R C 2.159 178.444 176.300 -0.026 0.000 1.119 146 R CA 3.123 59.202 56.100 -0.036 0.000 0.970 146 R CB -0.011 30.266 30.300 -0.039 0.000 0.864 146 R HN -0.303 7.935 8.270 -0.039 0.009 0.440 147 K N 0.541 120.928 120.400 -0.022 0.000 2.097 147 K HA -0.234 4.076 4.320 -0.016 0.000 0.205 147 K C 2.145 178.736 176.600 -0.014 0.000 1.050 147 K CA 3.234 59.511 56.287 -0.016 0.000 0.938 147 K CB -0.128 32.364 32.500 -0.014 0.000 0.718 147 K HN -0.106 8.050 8.250 -0.023 0.080 0.442 148 L N -0.630 120.584 121.223 -0.015 0.000 2.046 148 L HA -0.271 4.063 4.340 -0.010 0.000 0.208 148 L C 2.046 178.909 176.870 -0.012 0.000 1.077 148 L CA 2.862 57.695 54.840 -0.012 0.000 0.747 148 L CB -0.743 41.309 42.059 -0.011 0.000 0.896 148 L HN 0.188 8.408 8.230 -0.017 0.000 0.432 149 I N -1.797 118.764 120.570 -0.015 0.000 2.315 149 I HA -0.489 3.674 4.170 -0.012 0.000 0.248 149 I C 2.472 178.582 176.117 -0.013 0.000 1.117 149 I CA 3.370 64.661 61.300 -0.015 0.000 1.404 149 I CB 0.027 38.015 38.000 -0.019 0.000 1.071 149 I HN -0.619 7.579 8.210 -0.019 0.000 0.419 150 E N -1.105 119.087 120.200 -0.014 0.000 2.047 150 E HA -0.313 4.030 4.350 -0.012 0.000 0.191 150 E C 1.437 178.031 176.600 -0.010 0.000 0.987 150 E CA 2.470 58.863 56.400 -0.012 0.000 0.799 150 E CB -0.067 29.625 29.700 -0.013 0.000 0.752 150 E HN -0.524 7.747 8.360 -0.016 0.079 0.449 151 K N -3.493 116.902 120.400 -0.009 0.000 2.283 151 K HA -0.113 4.202 4.320 -0.007 0.000 0.202 151 K C 1.636 178.232 176.600 -0.006 0.000 1.048 151 K CA 0.994 57.277 56.287 -0.007 0.000 0.948 151 K CB 0.505 33.001 32.500 -0.007 0.000 0.742 151 K HN 0.202 8.330 8.250 -0.010 0.116 0.458 152 S N -0.386 115.310 115.700 -0.007 0.000 4.069 152 S HA -0.019 4.448 4.470 -0.005 0.000 0.192 152 S C -0.740 173.857 174.600 -0.005 0.000 1.441 152 S CA -0.835 57.362 58.200 -0.005 0.000 0.994 152 S CB -1.641 61.556 63.200 -0.005 0.000 1.456 152 S HN -0.467 7.708 8.310 -0.008 0.130 0.458 153 R N 1.664 122.161 120.500 -0.005 0.000 2.399 153 R HA -0.123 4.214 4.340 -0.005 0.000 0.324 153 R C 0.366 176.664 176.300 -0.004 0.000 1.030 153 R CA 0.380 56.477 56.100 -0.005 0.000 0.984 153 R CB -0.979 29.318 30.300 -0.005 0.000 0.961 153 R HN -0.406 7.787 8.270 -0.005 0.074 0.433 154 G N 6.206 115.004 108.800 -0.004 0.000 2.083 154 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.199 154 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.199 154 G C -1.462 173.437 174.900 -0.002 0.000 2.367 154 G CA -0.373 44.725 45.100 -0.003 0.000 1.555 154 G HN 0.377 8.665 8.290 -0.004 0.000 0.490 155 K N 2.373 122.772 120.400 -0.002 0.000 2.427 155 K HA 0.314 4.633 4.320 -0.001 0.000 0.252 155 K C -1.671 174.928 176.600 -0.001 0.000 0.931 155 K CA -0.437 55.849 56.287 -0.001 0.000 0.793 155 K CB 1.140 33.640 32.500 -0.000 0.000 1.211 155 K HN 0.018 8.267 8.250 -0.002 0.000 0.426 156 L N 0.030 121.252 121.223 -0.001 0.000 2.381 156 L HA 0.351 4.690 4.340 -0.001 0.000 0.268 156 L C -1.512 175.359 176.870 0.001 0.000 0.997 156 L CA -0.913 53.927 54.840 -0.001 0.000 0.818 156 L CB 2.682 44.739 42.059 -0.003 0.000 1.310 156 L HN 0.091 8.321 8.230 -0.000 0.000 0.416 157 Q N 1.753 121.554 119.800 0.002 0.000 2.274 157 Q HA 0.204 4.547 4.340 0.005 0.000 0.260 157 Q C -1.839 174.164 176.000 0.006 0.000 0.974 157 Q CA -0.908 54.897 55.803 0.004 0.000 0.876 157 Q CB 2.207 30.948 28.738 0.004 0.000 1.297 157 Q HN 0.132 8.583 8.270 0.001 -0.180 0.446 158 L N 2.937 124.166 121.223 0.009 0.000 2.388 158 L HA 0.725 5.228 4.340 0.011 -0.157 0.264 158 L C -0.519 176.360 176.870 0.016 0.000 0.998 158 L CA -1.720 53.128 54.840 0.013 0.000 0.817 158 L CB 3.638 45.706 42.059 0.015 0.000 1.338 158 L HN 0.313 8.549 8.230 0.010 0.000 0.414 159 V N 3.319 123.244 119.914 0.018 0.000 2.487 159 V HA 0.284 4.415 4.120 0.018 0.000 0.298 159 V C -1.648 174.461 176.094 0.026 0.000 1.028 159 V CA -0.937 61.374 62.300 0.019 0.000 0.860 159 V CB 2.094 33.926 31.823 0.016 0.000 0.991 159 V HN 0.898 9.099 8.190 0.019 0.000 0.427 160 V N 6.057 125.986 119.914 0.025 0.000 2.769 160 V HA 0.420 4.562 4.120 0.036 0.000 0.312 160 V C -0.809 175.297 176.094 0.020 0.000 1.061 160 V CA -1.933 60.385 62.300 0.030 0.000 0.931 160 V CB 2.343 34.187 31.823 0.035 0.000 1.010 160 V HN 0.291 8.494 8.190 0.021 0.000 0.433 161 L N 6.988 128.223 121.223 0.019 0.000 2.298 161 L HA 0.282 4.627 4.340 0.008 0.000 0.284 161 L C -1.174 175.697 176.870 0.002 0.000 1.013 161 L CA -0.483 54.363 54.840 0.010 0.000 0.824 161 L CB 0.663 42.728 42.059 0.010 0.000 1.221 161 L HN -0.104 8.142 8.230 0.025 0.000 0.418 162 R N 3.106 123.604 120.500 -0.004 0.000 2.437 162 R HA 0.002 4.332 4.340 -0.016 0.000 0.201 162 R C -1.622 174.669 176.300 -0.015 0.000 0.911 162 R CA 0.154 56.245 56.100 -0.014 0.000 1.040 162 R CB 1.331 31.616 30.300 -0.024 0.000 1.264 162 R HN 0.341 8.610 8.270 -0.002 0.000 0.696 163 D N -0.216 120.179 120.400 -0.009 0.000 10.695 163 D HA -0.220 4.416 4.640 -0.006 0.000 0.330 163 D C -1.738 174.558 176.300 -0.006 0.000 3.085 163 D CA 0.899 54.894 54.000 -0.008 0.000 2.708 163 D CB 0.652 41.445 40.800 -0.012 0.000 1.181 163 D HN -0.083 8.283 8.370 -0.007 0.000 0.923 164 S N 2.042 117.739 115.700 -0.004 0.000 2.481 164 S HA 0.035 4.505 4.470 -0.000 0.000 0.276 164 S C -0.300 174.299 174.600 -0.003 0.000 1.247 164 S CA 0.670 58.869 58.200 -0.002 0.000 1.053 164 S CB 0.474 63.673 63.200 -0.000 0.000 0.925 164 S HN -0.004 8.304 8.310 -0.003 0.000 0.491 165 L N 5.393 126.615 121.223 -0.002 0.000 2.445 165 L HA 0.268 4.606 4.340 -0.002 0.000 0.262 165 L C -0.440 176.431 176.870 0.000 0.000 0.974 165 L CA -0.112 54.726 54.840 -0.002 0.000 0.822 165 L CB 2.843 44.899 42.059 -0.006 0.000 1.339 165 L HN 0.199 8.429 8.230 -0.001 0.000 0.409 166 E N 0.000 120.200 120.200 0.001 0.000 2.725 166 E HA 0.000 4.352 4.350 0.004 0.000 0.291 166 E CA 0.000 56.401 56.400 0.003 0.000 0.976 166 E CB 0.000 29.701 29.700 0.002 0.000 0.812 166 E HN 0.000 8.360 8.360 -0.000 0.000 0.440