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 2dic_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGCQ PSRVQAQGPG LKEAFTNKPN VFTVVTRGAG IGGLGITVEG DATA SEQUENCE PSESKINCRD NKDGSCSAEY IPFAPGDYDV NITYGGAHIP GSPFRVPVKD DATA SEQUENCE VVDPS 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.016 116.714 115.700 -0.003 0.000 2.885 2 S HA -0.139 4.330 4.470 -0.002 0.000 0.334 2 S C -0.558 174.041 174.600 -0.001 0.000 1.224 2 S CA 0.618 58.816 58.200 -0.003 0.000 1.080 2 S CB 0.683 63.880 63.200 -0.006 0.000 0.801 2 S HN -0.173 8.134 8.310 -0.004 0.000 0.510 3 S N 5.238 120.938 115.700 0.000 0.000 2.669 3 S HA 0.275 4.747 4.470 0.003 0.000 0.315 3 S C -0.199 174.403 174.600 0.003 0.000 1.106 3 S CA -0.494 57.707 58.200 0.002 0.000 1.107 3 S CB 0.864 64.066 63.200 0.004 0.000 0.990 3 S HN 0.147 8.457 8.310 0.000 0.000 0.471 4 G N 6.745 115.547 108.800 0.003 0.000 2.834 4 G HA2 0.118 4.079 3.960 0.003 0.000 0.204 4 G HA3 0.118 4.079 3.960 0.001 0.000 0.204 4 G C 0.237 175.140 174.900 0.005 0.000 1.176 4 G CA 0.883 45.985 45.100 0.003 0.000 0.818 4 G HN 0.767 9.058 8.290 0.002 0.000 0.638 5 S N -0.691 115.012 115.700 0.006 0.000 2.506 5 S HA -0.049 4.426 4.470 0.008 0.000 0.219 5 S C -0.184 174.423 174.600 0.012 0.000 1.031 5 S CA 0.330 58.535 58.200 0.009 0.000 0.911 5 S CB 0.772 63.978 63.200 0.009 0.000 0.812 5 S HN 0.044 8.357 8.310 0.005 0.000 0.497 6 S N 0.292 116.000 115.700 0.012 0.000 2.572 6 S HA 0.180 4.661 4.470 0.018 0.000 0.274 6 S C 1.149 175.758 174.600 0.015 0.000 1.150 6 S CA -0.724 57.486 58.200 0.017 0.000 0.944 6 S CB 2.652 65.867 63.200 0.024 0.000 1.071 6 S HN -0.870 7.446 8.310 0.009 0.000 0.479 7 G N 4.047 112.857 108.800 0.016 0.000 2.453 7 G HA2 -0.212 3.754 3.960 0.011 0.000 0.215 7 G HA3 -0.212 3.757 3.960 0.015 0.000 0.215 7 G C -0.368 174.542 174.900 0.016 0.000 1.201 7 G CA 0.663 45.771 45.100 0.014 0.000 0.784 7 G HN 0.576 8.877 8.290 0.017 0.000 0.545 8 G N -3.375 105.439 108.800 0.023 0.000 2.725 8 G HA2 0.339 4.311 3.960 0.020 0.000 0.288 8 G HA3 0.339 4.316 3.960 0.028 0.000 0.288 8 G C -2.012 172.914 174.900 0.044 0.000 1.399 8 G CA -0.903 44.213 45.100 0.027 0.000 0.859 8 G HN -0.500 7.806 8.290 0.026 0.000 0.479 9 C N -1.951 117.382 119.300 0.056 0.000 2.362 9 C HA 0.333 4.864 4.460 0.117 0.000 0.363 9 C C -0.973 174.088 174.990 0.117 0.000 1.220 9 C CA -2.532 56.550 59.018 0.107 0.000 2.379 9 C CB 2.858 30.666 27.740 0.113 0.000 2.351 9 C HN -0.027 8.229 8.230 0.043 0.000 0.582 10 Q N 0.261 120.152 119.800 0.151 0.000 2.674 10 Q HA 0.412 4.802 4.340 0.084 0.000 0.249 10 Q C -1.655 174.398 176.000 0.089 0.000 1.011 10 Q CA -2.739 53.123 55.803 0.097 0.000 0.734 10 Q CB 0.571 29.343 28.738 0.057 0.000 1.201 10 Q HN 0.276 8.570 8.270 0.208 0.101 0.498 11 P HA -0.168 4.295 4.420 0.072 0.000 0.234 11 P C -0.179 177.145 177.300 0.041 0.000 1.167 11 P CA 1.236 64.393 63.100 0.095 0.000 0.763 11 P CB 0.170 31.953 31.700 0.138 0.000 0.835 12 S N -2.625 113.096 115.700 0.035 0.000 2.425 12 S HA -0.207 4.285 4.470 0.037 0.000 0.225 12 S C 0.798 175.402 174.600 0.007 0.000 1.024 12 S CA 2.012 60.229 58.200 0.027 0.000 0.951 12 S CB -0.471 62.747 63.200 0.029 0.000 0.796 12 S HN 0.166 8.420 8.310 0.044 0.083 0.498 13 R N 0.900 121.393 120.500 -0.012 0.000 2.316 13 R HA -0.070 4.263 4.340 -0.012 0.000 0.202 13 R C 0.491 176.756 176.300 -0.059 0.000 1.029 13 R CA 0.163 56.246 56.100 -0.028 0.000 1.018 13 R CB -0.029 30.253 30.300 -0.030 0.000 0.888 13 R HN -0.725 7.541 8.270 -0.006 0.000 0.471 14 V N -1.073 118.790 119.914 -0.085 0.000 2.775 14 V HA -0.013 4.184 4.120 -0.153 -0.168 0.299 14 V C -0.167 175.912 176.094 -0.024 0.000 1.062 14 V CA 0.301 62.535 62.300 -0.111 0.000 1.063 14 V CB 0.795 32.521 31.823 -0.162 0.000 0.994 14 V HN -0.486 7.486 8.190 -0.069 0.177 0.483 15 Q N 3.784 123.571 119.800 -0.022 0.000 2.331 15 Q HA 0.305 4.676 4.340 0.053 0.000 0.272 15 Q C -1.862 174.137 176.000 -0.002 0.000 1.062 15 Q CA -1.299 54.512 55.803 0.015 0.000 0.806 15 Q CB 4.762 33.506 28.738 0.010 0.000 1.312 15 Q HN -0.089 8.150 8.270 -0.052 0.000 0.431 16 A N 3.591 126.394 122.820 -0.027 0.000 2.335 16 A HA 0.763 5.240 4.320 -0.028 -0.173 0.304 16 A C -1.266 176.231 177.584 -0.145 0.000 1.118 16 A CA -1.218 50.736 52.037 -0.139 0.000 0.757 16 A CB 2.194 20.912 19.000 -0.470 0.000 1.188 16 A HN 0.355 8.521 8.150 0.026 0.000 0.460 17 Q N 2.526 122.303 119.800 -0.039 0.000 2.511 17 Q HA 0.395 4.707 4.340 -0.047 0.000 0.289 17 Q C -1.995 174.040 176.000 0.058 0.000 1.021 17 Q CA -1.197 54.600 55.803 -0.009 0.000 0.785 17 Q CB 3.392 32.139 28.738 0.016 0.000 1.472 17 Q HN 0.663 8.951 8.270 0.030 0.000 0.411 18 G N -1.658 107.174 108.800 0.054 0.000 2.347 18 G HA2 -0.130 3.869 3.960 0.066 0.000 0.341 18 G HA3 -0.130 3.915 3.960 0.142 0.000 0.341 18 G C -2.417 172.534 174.900 0.085 0.000 1.287 18 G CA -0.292 44.861 45.100 0.089 0.000 0.984 18 G HN -0.041 8.269 8.290 0.033 0.000 0.526 19 P HA -0.008 4.458 4.420 0.075 0.000 0.216 19 P C 1.238 178.609 177.300 0.119 0.000 1.153 19 P CA 2.014 65.168 63.100 0.090 0.000 0.844 19 P CB 0.500 32.244 31.700 0.072 0.000 0.787 20 G N -2.516 106.403 108.800 0.198 0.000 2.527 20 G HA2 -0.241 3.893 3.960 0.290 0.000 0.219 20 G HA3 -0.241 4.128 3.960 0.599 -0.050 0.219 20 G C 0.434 175.411 174.900 0.129 0.000 1.117 20 G CA 1.919 47.215 45.100 0.326 0.000 0.759 20 G HN 0.336 8.764 8.290 0.229 0.000 0.556 21 L N -3.115 118.104 121.223 -0.008 0.000 2.609 21 L HA 0.063 4.327 4.340 -0.127 0.000 0.230 21 L C 1.006 177.891 176.870 0.025 0.000 1.064 21 L CA 0.482 55.265 54.840 -0.094 0.000 0.873 21 L CB 0.397 42.303 42.059 -0.255 0.000 1.139 21 L HN -0.830 7.240 8.230 0.047 0.188 0.490 22 K N -2.565 117.861 120.400 0.044 0.000 2.044 22 K HA -0.148 4.205 4.320 0.055 0.000 0.204 22 K C 0.166 176.797 176.600 0.051 0.000 1.045 22 K CA 2.683 59.002 56.287 0.053 0.000 0.951 22 K CB 1.331 33.862 32.500 0.052 0.000 0.738 22 K HN -0.618 7.558 8.250 0.047 0.102 0.443 23 E N -4.068 116.169 120.200 0.062 0.000 2.375 23 E HA 0.085 4.446 4.350 0.017 0.000 0.280 23 E C -2.639 174.003 176.600 0.070 0.000 0.972 23 E CA -0.566 55.859 56.400 0.043 0.000 0.782 23 E CB 3.257 32.981 29.700 0.041 0.000 1.229 23 E HN -0.260 8.034 8.360 0.075 0.111 0.439 24 A N 1.616 124.440 122.820 0.008 0.000 2.552 24 A HA 0.519 4.987 4.320 0.122 -0.074 0.288 24 A C -2.589 174.940 177.584 -0.093 0.000 1.193 24 A CA -1.283 50.781 52.037 0.043 0.000 0.713 24 A CB 3.438 22.490 19.000 0.088 0.000 1.305 24 A HN -0.162 7.941 8.150 -0.078 0.000 0.424 25 F N -4.431 115.479 119.950 -0.067 0.000 2.650 25 F HA 0.544 5.175 4.527 -0.029 -0.121 0.320 25 F C -0.141 175.610 175.800 -0.082 0.000 1.091 25 F CA -1.216 56.749 58.000 -0.058 0.000 0.962 25 F CB 5.532 44.498 39.000 -0.057 0.000 1.363 25 F HN -0.211 8.385 8.300 0.127 -0.220 0.482 26 T N -0.268 114.379 114.554 0.155 0.000 2.814 26 T HA -0.034 4.321 4.350 0.009 0.000 0.297 26 T C 0.417 175.112 174.700 -0.008 0.000 0.956 26 T CA -0.152 61.980 62.100 0.053 0.000 1.123 26 T CB -0.214 68.697 68.868 0.073 0.000 0.902 26 T HN 0.045 8.436 8.240 0.251 0.000 0.528 27 N N 0.915 119.543 118.700 -0.121 0.000 2.747 27 N HA -0.447 4.153 4.740 -0.353 -0.071 0.249 27 N C -1.200 174.224 175.510 -0.143 0.000 1.107 27 N CA 1.805 54.726 53.050 -0.215 0.000 0.707 27 N CB -1.133 37.234 38.487 -0.200 0.000 1.054 27 N HN 0.221 8.416 8.380 -0.130 0.107 0.555 28 K N -1.714 118.620 120.400 -0.110 0.000 2.371 28 K HA 0.490 4.743 4.320 -0.112 0.000 0.251 28 K C -2.534 173.971 176.600 -0.157 0.000 0.934 28 K CA -3.072 53.153 56.287 -0.103 0.000 0.798 28 K CB 2.608 35.088 32.500 -0.033 0.000 1.204 28 K HN -0.779 7.392 8.250 -0.103 0.017 0.427 29 P HA -0.012 4.296 4.420 -0.188 0.000 0.269 29 P C -1.633 175.537 177.300 -0.216 0.000 1.263 29 P CA -0.178 62.819 63.100 -0.172 0.000 0.813 29 P CB -0.414 31.216 31.700 -0.116 0.000 0.868 30 N N 6.899 125.360 118.700 -0.398 0.000 2.443 30 N HA 0.276 4.891 4.740 -0.209 0.000 0.269 30 N C -1.636 173.731 175.510 -0.238 0.000 0.985 30 N CA -1.082 51.707 53.050 -0.436 0.000 0.921 30 N CB 2.446 40.384 38.487 -0.915 0.000 1.195 30 N HN 0.208 8.286 8.380 -0.503 0.000 0.492 31 V N -2.295 117.615 119.914 -0.007 0.000 3.126 31 V HA 1.153 5.508 4.120 0.041 -0.210 0.314 31 V C -1.934 174.297 176.094 0.229 0.000 1.138 31 V CA -3.198 59.127 62.300 0.041 0.000 1.034 31 V CB 3.772 35.536 31.823 -0.098 0.000 1.075 31 V HN 0.135 8.316 8.190 -0.014 0.000 0.442 32 F N -4.897 115.059 119.950 0.010 0.000 2.654 32 F HA 0.408 4.923 4.527 -0.020 0.000 0.308 32 F C -1.880 173.901 175.800 -0.032 0.000 1.108 32 F CA -1.677 56.313 58.000 -0.017 0.000 0.957 32 F CB 2.115 41.093 39.000 -0.036 0.000 1.309 32 F HN -0.312 7.593 8.300 -0.657 0.000 0.446 33 T N 3.691 118.295 114.554 0.083 0.000 2.780 33 T HA 0.201 4.512 4.350 -0.065 0.000 0.294 33 T C -1.052 173.673 174.700 0.041 0.000 0.949 33 T CA 0.655 62.758 62.100 0.005 0.000 1.074 33 T CB 0.572 69.444 68.868 0.007 0.000 0.910 33 T HN 0.689 8.921 8.240 0.136 0.089 0.501 34 V N 9.178 129.089 119.914 -0.005 0.000 2.326 34 V HA 0.495 4.837 4.120 0.033 -0.203 0.281 34 V C -1.539 174.542 176.094 -0.022 0.000 1.015 34 V CA -1.088 61.219 62.300 0.012 0.000 0.823 34 V CB 1.109 32.949 31.823 0.028 0.000 1.009 34 V HN 0.073 8.231 8.190 -0.053 0.000 0.436 35 V N 9.753 129.651 119.914 -0.027 0.000 2.385 35 V HA 0.146 4.245 4.120 -0.036 0.000 0.269 35 V C -0.395 175.652 176.094 -0.080 0.000 1.043 35 V CA -0.688 61.588 62.300 -0.040 0.000 0.906 35 V CB -0.113 31.694 31.823 -0.027 0.000 0.995 35 V HN 0.231 8.411 8.190 -0.017 0.000 0.467 36 T N 3.040 117.538 114.554 -0.094 0.000 3.355 36 T HA 0.146 4.354 4.350 -0.236 0.000 0.276 36 T C -0.416 174.224 174.700 -0.099 0.000 1.003 36 T CA -1.799 60.196 62.100 -0.175 0.000 0.943 36 T CB 0.349 69.071 68.868 -0.244 0.000 1.158 36 T HN 0.237 8.440 8.240 -0.061 0.000 0.513 37 R N 2.179 122.644 120.500 -0.058 0.000 2.612 37 R HA -0.010 4.323 4.340 -0.012 0.000 0.273 37 R C 0.223 176.510 176.300 -0.023 0.000 1.376 37 R CA -0.204 55.881 56.100 -0.026 0.000 1.171 37 R CB -2.477 27.814 30.300 -0.016 0.000 1.151 37 R HN -0.010 8.160 8.270 -0.058 0.066 0.560 38 G N 2.488 111.280 108.800 -0.013 0.000 2.905 38 G HA2 -0.208 3.761 3.960 0.014 0.000 0.196 38 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.196 38 G C -0.305 174.599 174.900 0.007 0.000 1.044 38 G CA -0.031 45.069 45.100 -0.000 0.000 0.778 38 G HN -0.266 8.022 8.290 -0.003 0.000 0.474 39 A N 3.075 125.868 122.820 -0.045 0.000 1.894 39 A HA -0.252 4.182 4.320 -0.027 -0.130 0.220 39 A C 0.082 177.751 177.584 0.142 0.000 1.237 39 A CA 2.228 54.237 52.037 -0.046 0.000 0.660 39 A CB 0.277 19.042 19.000 -0.392 0.000 0.835 39 A HN 0.170 8.266 8.150 -0.090 0.000 0.461 40 G N -5.857 103.088 108.800 0.242 0.000 2.368 40 G HA2 -0.056 3.991 3.960 0.146 0.000 0.269 40 G HA3 -0.056 4.066 3.960 0.271 0.000 0.269 40 G C -2.076 172.986 174.900 0.271 0.000 1.291 40 G CA -0.508 44.746 45.100 0.256 0.000 0.903 40 G HN -0.501 7.896 8.290 0.179 0.000 0.483 41 I N 0.736 121.380 120.570 0.124 0.000 2.563 41 I HA 0.249 4.475 4.170 0.093 0.000 0.276 41 I C -0.220 175.841 176.117 -0.094 0.000 1.074 41 I CA -0.143 61.181 61.300 0.039 0.000 1.124 41 I CB 0.031 38.050 38.000 0.031 0.000 1.225 41 I HN 0.326 8.587 8.210 0.085 0.000 0.482 42 G N 6.050 114.685 108.800 -0.276 0.000 3.003 42 G HA2 0.241 4.086 3.960 -0.192 0.000 0.243 42 G HA3 0.241 3.940 3.960 -0.435 0.000 0.243 42 G C -1.802 172.900 174.900 -0.331 0.000 1.176 42 G CA 0.093 44.993 45.100 -0.333 0.000 0.812 42 G HN -0.048 8.043 8.290 -0.332 0.000 0.584 43 G N -0.454 108.157 108.800 -0.316 0.000 2.502 43 G HA2 0.312 4.188 3.960 -0.140 0.000 0.311 43 G HA3 0.312 4.195 3.960 -0.129 0.000 0.311 43 G C -1.554 173.236 174.900 -0.183 0.000 1.270 43 G CA -0.649 44.336 45.100 -0.192 0.000 0.948 43 G HN -0.067 8.032 8.290 -0.319 0.000 0.487 44 L N 4.919 126.097 121.223 -0.075 0.000 2.395 44 L HA 0.554 5.106 4.340 0.065 -0.174 0.269 44 L C 0.097 176.992 176.870 0.040 0.000 1.133 44 L CA -0.751 54.125 54.840 0.061 0.000 0.812 44 L CB 2.094 44.284 42.059 0.219 0.000 1.125 44 L HN 0.319 8.523 8.230 -0.042 0.000 0.452 45 G N 6.334 115.163 108.800 0.048 0.000 2.954 45 G HA2 0.367 4.350 3.960 0.038 0.000 0.290 45 G HA3 0.367 4.333 3.960 0.009 0.000 0.290 45 G C -1.859 173.072 174.900 0.052 0.000 1.574 45 G CA -0.039 45.081 45.100 0.034 0.000 1.088 45 G HN 0.411 8.740 8.290 0.066 0.000 0.557 46 I N 5.181 125.803 120.570 0.086 0.000 2.331 46 I HA 0.750 5.177 4.170 0.110 -0.190 0.292 46 I C -0.369 175.811 176.117 0.105 0.000 0.998 46 I CA -0.536 60.837 61.300 0.121 0.000 1.267 46 I CB 1.324 39.447 38.000 0.206 0.000 1.386 46 I HN 0.210 8.470 8.210 0.083 0.000 0.476 47 T N 4.622 119.227 114.554 0.086 0.000 2.896 47 T HA 0.408 4.807 4.350 0.080 0.000 0.297 47 T C -1.927 172.799 174.700 0.043 0.000 1.108 47 T CA -2.118 60.023 62.100 0.070 0.000 1.004 47 T CB 2.861 71.765 68.868 0.060 0.000 1.159 47 T HN 0.865 9.041 8.240 0.083 0.113 0.499 48 V N 2.121 122.058 119.914 0.038 0.000 2.540 48 V HA 0.240 4.351 4.120 -0.015 0.000 0.302 48 V C -1.236 174.906 176.094 0.081 0.000 1.035 48 V CA -0.937 61.373 62.300 0.017 0.000 0.873 48 V CB 2.405 34.188 31.823 -0.067 0.000 0.992 48 V HN 0.426 8.653 8.190 0.062 0.000 0.428 49 E N 6.351 126.591 120.200 0.068 0.000 2.222 49 E HA 0.328 4.689 4.350 0.018 0.000 0.267 49 E C -1.304 175.221 176.600 -0.125 0.000 0.884 49 E CA -1.177 55.226 56.400 0.005 0.000 0.764 49 E CB 3.755 33.445 29.700 -0.017 0.000 1.169 49 E HN -0.263 8.131 8.360 0.057 0.000 0.413 50 G N 2.011 110.635 108.800 -0.293 0.000 2.494 50 G HA2 0.178 3.771 3.960 -0.612 0.000 0.308 50 G HA3 0.178 3.034 3.960 -1.841 0.000 0.308 50 G C -2.462 172.151 174.900 -0.478 0.000 1.263 50 G CA 0.231 44.868 45.100 -0.773 0.000 0.840 50 G HN 0.017 8.213 8.290 -0.157 0.000 0.479 51 P HA 0.023 4.356 4.420 -0.144 0.000 0.239 51 P C -1.824 175.445 177.300 -0.050 0.000 1.184 51 P CA 0.793 63.781 63.100 -0.186 0.000 0.760 51 P CB 0.247 31.876 31.700 -0.119 0.000 0.884 52 S N -3.356 112.341 115.700 -0.005 0.000 2.543 52 S HA -0.027 4.458 4.470 0.025 0.000 0.274 52 S C -2.004 172.688 174.600 0.153 0.000 1.149 52 S CA -1.685 56.578 58.200 0.106 0.000 0.866 52 S CB 1.860 65.203 63.200 0.239 0.000 1.111 52 S HN -0.833 7.286 8.310 -0.131 0.113 0.457 53 E N 2.236 122.439 120.200 0.006 0.000 2.257 53 E HA -0.109 4.285 4.350 0.074 0.000 0.278 53 E C -0.685 175.951 176.600 0.060 0.000 1.049 53 E CA 0.006 56.405 56.400 -0.002 0.000 0.876 53 E CB 0.668 30.301 29.700 -0.112 0.000 1.035 53 E HN 0.215 8.523 8.360 -0.085 0.000 0.419 54 S N 6.028 121.875 115.700 0.246 0.000 2.554 54 S HA 0.074 5.038 4.470 0.605 -0.131 0.278 54 S C -0.476 174.317 174.600 0.320 0.000 1.242 54 S CA -0.620 57.815 58.200 0.392 0.000 1.051 54 S CB 1.350 64.780 63.200 0.383 0.000 0.986 54 S HN 0.228 8.676 8.310 0.230 0.000 0.502 55 K N 5.762 126.410 120.400 0.414 0.000 2.228 55 K HA 0.011 4.460 4.320 0.214 0.000 0.284 55 K C -0.803 175.931 176.600 0.224 0.000 1.088 55 K CA -0.113 56.342 56.287 0.281 0.000 0.941 55 K CB -0.396 32.283 32.500 0.298 0.000 1.158 55 K HN -0.004 8.598 8.250 0.586 0.000 0.438 56 I N 5.363 126.049 120.570 0.193 0.000 2.499 56 I HA 0.300 4.821 4.170 0.235 -0.210 0.296 56 I C -0.046 176.142 176.117 0.118 0.000 0.992 56 I CA -0.595 60.815 61.300 0.184 0.000 1.297 56 I CB 1.566 39.671 38.000 0.175 0.000 1.410 56 I HN -0.266 8.045 8.210 0.169 0.000 0.507 57 N N 5.614 124.370 118.700 0.093 0.000 2.549 57 N HA 0.311 5.080 4.740 0.049 0.000 0.290 57 N C -1.069 174.453 175.510 0.019 0.000 1.122 57 N CA -0.377 52.703 53.050 0.049 0.000 0.885 57 N CB 2.570 41.078 38.487 0.035 0.000 1.455 57 N HN 0.539 8.986 8.380 0.111 0.000 0.521 58 C N 2.903 122.212 119.300 0.015 0.000 2.676 58 C HA 0.203 4.648 4.460 -0.025 0.000 0.416 58 C C -0.302 174.674 174.990 -0.023 0.000 1.299 58 C CA -0.475 58.538 59.018 -0.008 0.000 2.048 58 C CB 0.871 28.614 27.740 0.006 0.000 2.713 58 C HN 0.526 8.772 8.230 0.026 0.000 0.624 59 R N 3.130 123.603 120.500 -0.045 0.000 2.514 59 R HA 0.276 4.598 4.340 -0.030 0.000 0.296 59 R C -1.761 174.515 176.300 -0.040 0.000 1.012 59 R CA -0.628 55.446 56.100 -0.044 0.000 0.897 59 R CB 3.058 33.321 30.300 -0.062 0.000 1.184 59 R HN 0.382 8.616 8.270 -0.060 0.000 0.440 60 D N 5.317 125.703 120.400 -0.025 0.000 2.308 60 D HA 0.022 4.652 4.640 -0.016 0.000 0.251 60 D C -1.367 174.920 176.300 -0.021 0.000 1.127 60 D CA -0.074 53.915 54.000 -0.017 0.000 0.876 60 D CB 0.895 41.691 40.800 -0.008 0.000 1.176 60 D HN 0.201 8.559 8.370 -0.020 0.000 0.446 61 N N 3.337 122.025 118.700 -0.020 0.000 2.399 61 N HA 0.184 4.910 4.740 -0.022 0.000 0.295 61 N C -0.101 175.402 175.510 -0.012 0.000 1.048 61 N CA -0.412 52.626 53.050 -0.020 0.000 0.886 61 N CB 1.858 40.329 38.487 -0.026 0.000 1.185 61 N HN 0.114 8.484 8.380 -0.017 0.000 0.487 62 K N 2.971 123.364 120.400 -0.011 0.000 3.041 62 K HA 0.155 4.472 4.320 -0.005 0.000 0.243 62 K C -1.194 175.401 176.600 -0.007 0.000 1.167 62 K CA -0.137 56.146 56.287 -0.007 0.000 1.235 62 K CB -1.054 31.441 32.500 -0.007 0.000 1.205 62 K HN 0.418 8.660 8.250 -0.014 0.000 0.448 63 D N -1.852 118.544 120.400 -0.008 0.000 2.954 63 D HA 0.102 4.738 4.640 -0.006 0.000 0.266 63 D C -0.040 176.257 176.300 -0.005 0.000 1.277 63 D CA 0.414 54.410 54.000 -0.007 0.000 1.130 63 D CB 1.326 42.120 40.800 -0.010 0.000 1.440 63 D HN -0.663 7.599 8.370 -0.009 0.102 0.427 64 G N 0.291 109.088 108.800 -0.006 0.000 3.669 64 G HA2 -0.053 3.909 3.960 0.002 0.000 0.230 64 G HA3 -0.053 3.906 3.960 -0.003 0.000 0.230 64 G C -1.683 173.213 174.900 -0.008 0.000 2.671 64 G CA 0.121 45.219 45.100 -0.003 0.000 0.975 64 G HN -0.058 8.227 8.290 -0.009 0.000 0.448 65 S N -2.454 113.240 115.700 -0.011 0.000 2.661 65 S HA 0.352 4.811 4.470 -0.018 0.000 0.268 65 S C -2.553 172.034 174.600 -0.021 0.000 1.162 65 S CA -0.836 57.353 58.200 -0.019 0.000 0.817 65 S CB 2.314 65.498 63.200 -0.026 0.000 1.141 65 S HN -0.702 7.603 8.310 -0.009 0.000 0.477 66 C N 0.510 119.789 119.300 -0.034 0.000 2.563 66 C HA 0.452 4.889 4.460 -0.038 0.000 0.314 66 C C -1.936 172.988 174.990 -0.110 0.000 1.199 66 C CA -1.879 57.111 59.018 -0.047 0.000 1.564 66 C CB 3.095 30.826 27.740 -0.015 0.000 2.173 66 C HN 0.249 8.456 8.230 -0.037 0.000 0.485 67 S N 6.798 122.416 115.700 -0.137 0.000 2.519 67 S HA 0.501 4.789 4.470 -0.304 0.000 0.309 67 S C -2.073 172.358 174.600 -0.282 0.000 1.100 67 S CA -0.601 57.462 58.200 -0.227 0.000 1.059 67 S CB 2.377 65.484 63.200 -0.155 0.000 1.008 67 S HN -0.044 8.207 8.310 -0.098 0.000 0.478 68 A N 4.851 127.341 122.820 -0.549 0.000 2.335 68 A HA 0.605 4.800 4.320 -0.208 0.000 0.304 68 A C -2.347 175.009 177.584 -0.380 0.000 1.118 68 A CA -1.677 50.088 52.037 -0.453 0.000 0.757 68 A CB 2.782 21.518 19.000 -0.440 0.000 1.188 68 A HN 0.154 7.804 8.150 -0.833 0.000 0.460 69 E N 4.650 124.801 120.200 -0.082 0.000 2.199 69 E HA 1.013 5.559 4.350 0.001 -0.195 0.269 69 E C -1.582 175.120 176.600 0.170 0.000 0.899 69 E CA -2.446 53.959 56.400 0.009 0.000 0.772 69 E CB 2.706 32.376 29.700 -0.051 0.000 1.155 69 E HN -0.082 8.247 8.360 -0.052 0.000 0.408 70 Y N -2.543 117.813 120.300 0.094 0.000 2.562 70 Y HA 0.714 5.543 4.550 0.097 -0.221 0.345 70 Y C -2.586 173.350 175.900 0.060 0.000 1.045 70 Y CA -2.497 55.664 58.100 0.101 0.000 1.028 70 Y CB 3.823 42.369 38.460 0.144 0.000 1.297 70 Y HN 0.827 9.026 8.280 -0.134 0.000 0.463 71 I N 0.656 121.318 120.570 0.152 0.000 2.531 71 I HA 0.612 4.836 4.170 -0.147 -0.142 0.283 71 I C -1.882 174.327 176.117 0.152 0.000 1.083 71 I CA -3.436 57.868 61.300 0.007 0.000 1.071 71 I CB 3.792 41.744 38.000 -0.080 0.000 1.210 71 I HN -0.446 7.944 8.210 0.301 0.000 0.450 72 P HA 0.273 4.946 4.420 0.423 0.000 0.274 72 P C -0.578 176.846 177.300 0.207 0.000 1.260 72 P CA -0.559 62.668 63.100 0.211 0.000 0.793 72 P CB 0.922 32.525 31.700 -0.161 0.000 1.048 73 F N -1.943 118.080 119.950 0.122 0.000 2.784 73 F HA 0.170 4.743 4.527 0.078 0.000 0.323 73 F C -0.439 175.431 175.800 0.117 0.000 1.085 73 F CA -0.118 57.945 58.000 0.104 0.000 1.196 73 F CB 1.949 41.008 39.000 0.099 0.000 1.053 73 F HN -0.183 8.496 8.300 0.631 0.000 0.578 74 A N -1.596 121.432 122.820 0.347 0.000 2.520 74 A HA 0.521 4.957 4.320 0.193 0.000 0.298 74 A C -3.153 174.605 177.584 0.291 0.000 1.051 74 A CA -2.627 49.567 52.037 0.262 0.000 0.690 74 A CB 1.416 20.552 19.000 0.227 0.000 1.281 74 A HN -0.619 7.789 8.150 0.430 0.000 0.402 75 P HA 0.088 4.700 4.420 0.150 -0.102 0.271 75 P C -0.756 176.667 177.300 0.205 0.000 1.218 75 P CA -0.568 62.631 63.100 0.165 0.000 0.780 75 P CB 0.279 32.028 31.700 0.080 0.000 0.901 76 G N 0.797 109.734 108.800 0.228 0.000 2.359 76 G HA2 -0.143 3.866 3.960 0.082 0.000 0.293 76 G HA3 -0.143 3.879 3.960 0.103 0.000 0.293 76 G C -3.099 171.932 174.900 0.218 0.000 1.300 76 G CA -0.325 44.870 45.100 0.158 0.000 0.888 76 G HN 0.034 8.338 8.290 0.205 0.109 0.541 77 D N 0.309 120.756 120.400 0.078 0.000 2.339 77 D HA 0.066 4.792 4.640 0.143 0.000 0.241 77 D C -1.035 175.287 176.300 0.036 0.000 1.183 77 D CA -0.131 53.919 54.000 0.083 0.000 0.859 77 D CB -0.278 40.530 40.800 0.013 0.000 1.067 77 D HN -0.019 8.356 8.370 0.008 0.000 0.484 78 Y N 2.694 122.987 120.300 -0.011 0.000 2.453 78 Y HA 0.216 4.880 4.550 -0.018 -0.125 0.326 78 Y C -0.983 174.893 175.900 -0.040 0.000 1.186 78 Y CA -0.503 57.582 58.100 -0.025 0.000 1.200 78 Y CB 3.009 41.449 38.460 -0.033 0.000 1.247 78 Y HN -0.455 8.054 8.280 0.382 0.000 0.482 79 D N 0.345 120.794 120.400 0.082 0.000 2.420 79 D HA 0.315 4.980 4.640 0.043 0.000 0.255 79 D C -0.879 175.440 176.300 0.032 0.000 1.185 79 D CA -0.200 53.822 54.000 0.037 0.000 0.904 79 D CB 2.144 42.944 40.800 -0.001 0.000 1.102 79 D HN 0.510 8.921 8.370 0.068 0.000 0.534 80 V N 6.033 125.956 119.914 0.016 0.000 2.403 80 V HA -0.214 3.979 4.120 -0.085 -0.124 0.265 80 V C -0.514 175.639 176.094 0.098 0.000 1.034 80 V CA 0.870 63.149 62.300 -0.035 0.000 1.036 80 V CB -0.400 31.297 31.823 -0.210 0.000 1.032 80 V HN -0.157 8.054 8.190 0.036 0.000 0.478 81 N N 9.141 127.894 118.700 0.089 0.000 2.472 81 N HA 0.347 5.211 4.740 0.206 0.000 0.277 81 N C -1.196 174.388 175.510 0.124 0.000 1.081 81 N CA 0.173 53.313 53.050 0.150 0.000 0.973 81 N CB 2.035 40.613 38.487 0.152 0.000 1.105 81 N HN 0.635 8.952 8.380 0.051 0.093 0.470 82 I N 3.538 124.190 120.570 0.136 0.000 2.534 82 I HA 0.361 4.728 4.170 0.074 -0.153 0.288 82 I C -1.428 174.666 176.117 -0.039 0.000 1.077 82 I CA -0.685 60.668 61.300 0.089 0.000 1.051 82 I CB 3.915 42.015 38.000 0.167 0.000 1.234 82 I HN 0.098 8.431 8.210 0.205 0.000 0.425 83 T N 4.662 119.172 114.554 -0.074 0.000 2.916 83 T HA 0.599 5.001 4.350 -0.123 -0.125 0.298 83 T C -1.863 172.879 174.700 0.069 0.000 1.031 83 T CA -1.979 60.046 62.100 -0.125 0.000 0.993 83 T CB 2.891 71.562 68.868 -0.328 0.000 1.045 83 T HN 0.195 8.428 8.240 -0.010 0.000 0.454 84 Y N 6.650 126.923 120.300 -0.046 0.000 2.434 84 Y HA 0.022 4.566 4.550 -0.010 0.000 0.341 84 Y C 0.602 176.494 175.900 -0.013 0.000 0.965 84 Y CA -1.201 56.891 58.100 -0.013 0.000 1.205 84 Y CB 0.758 39.223 38.460 0.008 0.000 1.121 84 Y HN 0.160 8.541 8.280 0.167 0.000 0.507 85 G N 9.914 118.546 108.800 -0.280 0.000 4.148 85 G HA2 -0.442 3.495 3.960 -0.252 0.000 0.221 85 G HA3 -0.442 3.364 3.960 -0.256 0.000 0.221 85 G C -0.340 174.500 174.900 -0.099 0.000 1.373 85 G CA 0.956 45.916 45.100 -0.233 0.000 0.940 85 G HN 0.634 8.644 8.290 -0.286 0.108 0.610 86 G N 1.722 110.494 108.800 -0.048 0.000 5.068 86 G HA2 0.075 4.019 3.960 -0.025 0.000 0.218 86 G HA3 0.075 4.027 3.960 -0.013 0.000 0.218 86 G C -2.105 172.806 174.900 0.018 0.000 0.891 86 G CA 0.248 45.337 45.100 -0.017 0.000 0.776 86 G HN -0.120 8.089 8.290 -0.028 0.064 0.284 87 A N -0.182 122.655 122.820 0.028 0.000 2.515 87 A HA 0.374 4.756 4.320 0.104 0.000 0.296 87 A C -2.609 175.004 177.584 0.049 0.000 1.094 87 A CA -1.197 50.885 52.037 0.075 0.000 0.718 87 A CB 2.364 21.419 19.000 0.093 0.000 1.307 87 A HN -0.576 7.586 8.150 0.021 0.000 0.408 88 H N 0.658 119.766 119.070 0.063 0.000 2.562 88 H HA 0.300 5.052 4.556 0.085 -0.146 0.314 88 H C 0.826 176.195 175.328 0.069 0.000 1.079 88 H CA 0.337 56.424 56.048 0.065 0.000 1.349 88 H CB 1.148 30.929 29.762 0.033 0.000 1.432 88 H HN 0.179 8.618 8.280 0.265 0.000 0.479 89 I N 0.948 121.619 120.570 0.168 0.000 2.779 89 I HA 0.311 4.686 4.170 0.115 -0.136 0.285 89 I C -1.009 175.183 176.117 0.126 0.000 1.134 89 I CA -2.296 59.091 61.300 0.144 0.000 1.398 89 I CB -0.162 37.932 38.000 0.158 0.000 1.404 89 I HN -0.106 8.186 8.210 0.137 0.000 0.587 90 P HA -0.004 4.418 4.420 0.002 0.000 0.266 90 P C -0.518 176.788 177.300 0.008 0.000 1.419 90 P CA 0.303 63.423 63.100 0.033 0.000 1.112 90 P CB -1.636 30.084 31.700 0.034 0.000 1.438 91 G N 2.615 111.313 108.800 -0.170 0.000 3.254 91 G HA2 -0.140 3.532 3.960 -0.480 0.000 0.219 91 G HA3 -0.140 3.647 3.960 -0.288 0.000 0.219 91 G C -1.708 172.222 174.900 -1.617 0.000 0.964 91 G CA 0.154 44.894 45.100 -0.601 0.000 0.823 91 G HN -0.241 7.952 8.290 -0.163 0.000 0.579 92 S N 2.228 117.505 115.700 -0.704 0.000 2.593 92 S HA 0.567 4.644 4.470 -0.815 -0.096 0.297 92 S C -2.077 172.413 174.600 -0.184 0.000 1.112 92 S CA -2.369 55.589 58.200 -0.404 0.000 1.043 92 S CB 1.590 64.934 63.200 0.240 0.000 1.054 92 S HN -0.705 7.459 8.310 -0.242 0.000 0.516 93 P HA 0.148 4.850 4.420 0.104 -0.220 0.271 93 P C -1.182 176.006 177.300 -0.186 0.000 1.218 93 P CA -0.474 62.600 63.100 -0.043 0.000 0.780 93 P CB 0.539 32.235 31.700 -0.007 0.000 0.901 94 F N 2.452 122.364 119.950 -0.064 0.000 2.350 94 F HA 0.105 4.599 4.527 -0.055 0.000 0.365 94 F C 0.434 176.192 175.800 -0.069 0.000 1.122 94 F CA -0.765 57.188 58.000 -0.079 0.000 1.139 94 F CB 0.613 39.532 39.000 -0.135 0.000 1.220 94 F HN -0.013 8.391 8.300 0.354 0.109 0.499 95 R N 5.616 126.152 120.500 0.061 0.000 2.489 95 R HA 0.322 4.962 4.340 0.053 -0.268 0.287 95 R C -0.936 175.407 176.300 0.071 0.000 1.053 95 R CA -0.156 55.974 56.100 0.050 0.000 1.036 95 R CB 0.084 30.392 30.300 0.014 0.000 0.966 95 R HN 0.255 8.523 8.270 -0.004 0.000 0.432 96 V N 5.506 125.468 119.914 0.080 0.000 2.569 96 V HA 0.381 4.535 4.120 0.057 0.000 0.301 96 V C -2.343 173.794 176.094 0.071 0.000 1.044 96 V CA -3.522 58.821 62.300 0.071 0.000 0.874 96 V CB 2.789 34.657 31.823 0.074 0.000 1.002 96 V HN -0.002 8.248 8.190 0.101 0.000 0.424 97 P HA 0.031 4.465 4.420 0.024 0.000 0.268 97 P C -1.458 175.795 177.300 -0.079 0.000 1.282 97 P CA -0.598 62.496 63.100 -0.010 0.000 0.880 97 P CB -0.799 30.878 31.700 -0.039 0.000 0.971 98 V N 6.927 126.827 119.914 -0.023 0.000 2.372 98 V HA 0.039 4.236 4.120 -0.209 -0.202 0.261 98 V C -0.137 175.865 176.094 -0.153 0.000 1.055 98 V CA -1.223 61.011 62.300 -0.110 0.000 0.930 98 V CB -1.317 30.465 31.823 -0.069 0.000 1.031 98 V HN 0.113 8.356 8.190 0.088 0.000 0.479 99 K N 8.399 128.552 120.400 -0.410 0.000 2.209 99 K HA 0.223 4.446 4.320 -0.162 0.000 0.238 99 K C -1.816 174.708 176.600 -0.127 0.000 1.028 99 K CA -1.151 54.933 56.287 -0.338 0.000 0.935 99 K CB 1.611 33.771 32.500 -0.566 0.000 1.162 99 K HN -0.345 7.485 8.250 -0.699 0.000 0.485 100 D N -2.794 117.627 120.400 0.034 0.000 2.344 100 D HA 0.403 5.132 4.640 0.148 0.000 0.239 100 D C 1.214 177.655 176.300 0.235 0.000 1.064 100 D CA -1.296 52.786 54.000 0.137 0.000 0.829 100 D CB 0.383 41.234 40.800 0.086 0.000 1.129 100 D HN -0.061 8.317 8.370 0.014 0.000 0.506 101 V N 3.595 123.672 119.914 0.271 0.000 2.313 101 V HA -0.380 3.854 4.120 0.190 0.000 0.253 101 V C 0.244 176.395 176.094 0.094 0.000 1.070 101 V CA 3.423 65.819 62.300 0.160 0.000 1.057 101 V CB 0.432 32.274 31.823 0.033 0.000 0.653 101 V HN 0.113 8.456 8.190 0.255 0.000 0.450 102 V N -3.122 116.838 119.914 0.075 0.000 2.966 102 V HA 0.022 4.176 4.120 0.057 0.000 0.288 102 V C -2.228 173.893 176.094 0.045 0.000 1.380 102 V CA -0.545 61.785 62.300 0.051 0.000 0.966 102 V CB 1.752 33.591 31.823 0.026 0.000 1.115 102 V HN -0.643 7.588 8.190 0.080 0.007 0.436 103 D N 7.289 127.713 120.400 0.041 0.000 2.264 103 D HA 0.243 4.907 4.640 0.040 0.000 0.249 103 D C -1.962 174.355 176.300 0.028 0.000 1.070 103 D CA -1.222 52.800 54.000 0.036 0.000 0.912 103 D CB 0.148 40.968 40.800 0.034 0.000 1.193 103 D HN 0.153 8.547 8.370 0.041 0.000 0.427 104 P HA 0.171 4.603 4.420 0.020 0.000 0.271 104 P C -1.021 176.290 177.300 0.019 0.000 1.216 104 P CA -0.381 62.732 63.100 0.022 0.000 0.776 104 P CB 1.222 32.937 31.700 0.024 0.000 0.881 105 S N 0.000 115.709 115.700 0.016 0.000 2.498 105 S HA 0.000 4.479 4.470 0.014 0.000 0.327 105 S CA 0.000 58.208 58.200 0.014 0.000 1.107 105 S CB 0.000 63.207 63.200 0.011 0.000 0.593 105 S HN 0.000 8.319 8.310 0.015 0.000 0.517