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 1wil_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRE PVVNDEMCDV CEVWTAESLF PCRVCTRVFH DGCLRRMGYI DATA SEQUENCE QGDSAAEVTE MAHTETGWSC HYCDNINLLL TEESGPSSG 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.280 115.982 115.700 0.003 0.000 2.542 2 S HA 0.172 4.643 4.470 0.003 0.000 0.276 2 S C -1.621 172.981 174.600 0.004 0.000 1.148 2 S CA -0.173 58.029 58.200 0.003 0.000 0.886 2 S CB 2.211 65.413 63.200 0.003 0.000 1.109 2 S HN 0.120 8.432 8.310 0.003 0.000 0.458 3 S N 1.562 117.265 115.700 0.004 0.000 2.549 3 S HA 0.323 4.796 4.470 0.005 0.000 0.280 3 S C -1.210 173.393 174.600 0.004 0.000 1.109 3 S CA 0.635 58.838 58.200 0.004 0.000 0.905 3 S CB 0.712 63.915 63.200 0.004 0.000 1.081 3 S HN 0.239 8.551 8.310 0.003 0.000 0.477 4 G N 3.408 112.211 108.800 0.005 0.000 2.667 4 G HA2 -0.033 3.930 3.960 0.005 0.000 0.244 4 G HA3 -0.033 3.930 3.960 0.005 0.000 0.244 4 G C -1.592 173.311 174.900 0.006 0.000 3.242 4 G CA 0.549 45.652 45.100 0.005 0.000 0.634 4 G HN 0.025 8.319 8.290 0.006 0.000 0.410 5 S N 0.421 116.125 115.700 0.007 0.000 2.584 5 S HA 0.291 4.765 4.470 0.008 0.000 0.280 5 S C -0.768 173.837 174.600 0.008 0.000 1.162 5 S CA 0.173 58.378 58.200 0.008 0.000 0.951 5 S CB 1.597 64.803 63.200 0.009 0.000 1.108 5 S HN 0.100 8.414 8.310 0.006 0.000 0.464 6 S N 3.206 118.911 115.700 0.008 0.000 2.740 6 S HA 0.441 4.916 4.470 0.008 0.000 0.300 6 S C -1.585 173.021 174.600 0.010 0.000 1.147 6 S CA -0.335 57.870 58.200 0.008 0.000 0.871 6 S CB 1.539 64.743 63.200 0.007 0.000 1.173 6 S HN 0.154 8.469 8.310 0.008 0.000 0.510 7 G N 1.691 110.497 108.800 0.010 0.000 2.673 7 G HA2 0.011 3.978 3.960 0.011 0.000 0.566 7 G HA3 0.011 3.979 3.960 0.013 0.000 0.566 7 G C -2.460 172.447 174.900 0.012 0.000 1.170 7 G CA -0.806 44.301 45.100 0.011 0.000 1.242 7 G HN 0.018 8.313 8.290 0.009 0.000 0.568 8 P HA -0.010 4.416 4.420 0.010 0.000 0.239 8 P C -0.597 176.710 177.300 0.012 0.000 1.184 8 P CA 0.218 63.325 63.100 0.010 0.000 0.760 8 P CB 0.291 31.996 31.700 0.009 0.000 0.884 9 R N -0.008 120.500 120.500 0.014 0.000 2.278 9 R HA 0.266 4.615 4.340 0.014 0.000 0.322 9 R C -0.755 175.557 176.300 0.020 0.000 1.058 9 R CA -1.039 55.071 56.100 0.016 0.000 0.991 9 R CB -0.462 29.848 30.300 0.016 0.000 1.140 9 R HN -0.377 7.796 8.270 0.014 0.105 0.518 10 E N 5.017 125.229 120.200 0.020 0.000 2.331 10 E HA 0.199 4.565 4.350 0.026 0.000 0.272 10 E C -0.711 175.907 176.600 0.031 0.000 1.036 10 E CA -1.563 54.852 56.400 0.025 0.000 0.864 10 E CB 0.525 30.238 29.700 0.021 0.000 1.035 10 E HN 0.107 8.477 8.360 0.017 0.000 0.408 11 P HA 0.046 4.499 4.420 0.055 0.000 0.272 11 P C -0.748 176.583 177.300 0.052 0.000 1.230 11 P CA -0.419 62.715 63.100 0.057 0.000 0.788 11 P CB 0.692 32.439 31.700 0.078 0.000 0.949 12 V N 1.327 121.273 119.914 0.053 0.000 2.814 12 V HA -0.162 3.965 4.120 0.012 0.000 0.307 12 V C -1.440 174.664 176.094 0.018 0.000 1.089 12 V CA 0.163 62.477 62.300 0.024 0.000 1.212 12 V CB 0.988 32.816 31.823 0.008 0.000 0.912 12 V HN -0.039 8.191 8.190 0.066 0.000 0.497 13 V N 7.696 127.605 119.914 -0.009 0.000 2.350 13 V HA 0.045 4.170 4.120 0.009 0.000 0.276 13 V C -1.519 174.541 176.094 -0.057 0.000 1.028 13 V CA -0.320 61.972 62.300 -0.014 0.000 0.860 13 V CB 0.546 32.365 31.823 -0.006 0.000 0.990 13 V HN 0.050 8.231 8.190 -0.015 0.000 0.453 14 N N 6.806 125.459 118.700 -0.078 0.000 2.362 14 N HA 0.144 4.799 4.740 -0.141 0.000 0.298 14 N C -1.006 174.455 175.510 -0.082 0.000 1.048 14 N CA -1.122 51.844 53.050 -0.139 0.000 0.858 14 N CB 1.598 39.903 38.487 -0.303 0.000 1.218 14 N HN 0.167 8.522 8.380 -0.040 0.000 0.488 15 D N -0.452 119.898 120.400 -0.082 0.000 2.350 15 D HA -0.184 4.435 4.640 -0.035 0.000 0.216 15 D C 0.016 176.289 176.300 -0.046 0.000 0.968 15 D CA 2.137 56.105 54.000 -0.054 0.000 0.894 15 D CB 0.240 41.004 40.800 -0.059 0.000 0.909 15 D HN 0.290 8.600 8.370 -0.100 0.000 0.520 16 E N -0.888 119.273 120.200 -0.064 0.000 2.368 16 E HA 0.062 4.396 4.350 -0.026 0.000 0.283 16 E C -1.233 175.398 176.600 0.051 0.000 1.476 16 E CA -0.960 55.422 56.400 -0.029 0.000 1.786 16 E CB -1.494 28.168 29.700 -0.063 0.000 1.518 16 E HN 0.149 8.379 8.360 -0.106 0.067 0.456 17 M N -0.550 119.086 119.600 0.060 0.000 2.114 17 M HA 0.070 4.662 4.480 0.187 0.000 0.332 17 M C -0.904 175.447 176.300 0.085 0.000 1.014 17 M CA -1.288 54.079 55.300 0.113 0.000 0.956 17 M CB 2.327 34.985 32.600 0.096 0.000 1.551 17 M HN -0.600 7.627 8.290 0.029 0.080 0.427 18 C N 6.886 126.241 119.300 0.091 0.000 2.354 18 C HA -0.332 4.417 4.460 0.029 -0.271 0.388 18 C C 1.620 176.607 174.990 -0.004 0.000 1.441 18 C CA 1.145 60.150 59.018 -0.022 0.000 1.562 18 C CB 1.020 28.539 27.740 -0.369 0.000 2.552 18 C HN 0.384 8.715 8.230 0.169 0.000 0.583 19 D N 4.320 124.742 120.400 0.036 0.000 2.349 19 D HA -0.061 4.751 4.640 0.040 -0.148 0.224 19 D C 0.043 176.353 176.300 0.015 0.000 1.029 19 D CA 0.958 54.984 54.000 0.043 0.000 0.879 19 D CB -0.383 40.462 40.800 0.075 0.000 0.906 19 D HN 0.108 8.531 8.370 0.088 0.000 0.528 20 V N -2.346 117.549 119.914 -0.032 0.000 3.612 20 V HA -0.005 4.125 4.120 0.016 0.000 0.268 20 V C -0.200 175.865 176.094 -0.049 0.000 1.365 20 V CA 0.417 62.703 62.300 -0.024 0.000 1.044 20 V CB 1.128 32.944 31.823 -0.011 0.000 0.820 20 V HN -0.768 7.295 8.190 -0.087 0.074 0.444 21 C N -1.771 117.468 119.300 -0.101 0.000 3.480 21 C HA 0.236 4.688 4.460 -0.012 0.000 0.480 21 C C -0.470 174.524 174.990 0.006 0.000 1.410 21 C CA -0.435 58.553 59.018 -0.050 0.000 2.172 21 C CB 1.328 29.024 27.740 -0.073 0.000 3.162 21 C HN -0.344 7.693 8.230 -0.143 0.107 0.635 22 E N -2.481 117.723 120.200 0.007 0.000 2.476 22 E HA -0.375 4.130 4.350 0.056 -0.121 0.251 22 E C -1.940 174.721 176.600 0.101 0.000 1.130 22 E CA 1.115 57.547 56.400 0.053 0.000 0.736 22 E CB -1.613 28.114 29.700 0.045 0.000 1.298 22 E HN 0.404 8.616 8.360 -0.033 0.129 0.400 23 V N -9.660 110.337 119.914 0.138 0.000 2.971 23 V HA 0.381 4.629 4.120 0.214 0.000 0.309 23 V C -1.641 174.629 176.094 0.292 0.000 1.130 23 V CA -2.389 60.026 62.300 0.191 0.000 0.964 23 V CB 2.403 34.298 31.823 0.120 0.000 1.029 23 V HN -0.754 7.494 8.190 0.116 0.012 0.427 24 W N 3.574 124.924 121.300 0.083 0.000 3.075 24 W HA 0.487 5.216 4.660 0.115 0.000 0.334 24 W C -2.082 174.469 176.519 0.053 0.000 1.288 24 W CA -1.737 55.655 57.345 0.078 0.000 1.095 24 W CB 1.237 30.727 29.460 0.051 0.000 1.564 24 W HN -0.023 8.361 8.180 0.340 0.000 0.629 25 T N -0.224 114.126 114.554 -0.340 0.000 2.942 25 T HA 0.118 3.690 4.350 -1.297 0.000 0.327 25 T C -0.324 174.026 174.700 -0.584 0.000 1.360 25 T CA -0.538 61.089 62.100 -0.788 0.000 1.055 25 T CB 2.762 71.446 68.868 -0.306 0.000 1.261 25 T HN -0.264 8.267 8.240 0.485 0.000 0.485 26 A N 2.390 124.817 122.820 -0.654 0.000 1.882 26 A HA -0.286 4.220 4.320 0.310 0.000 0.220 26 A C 0.568 178.267 177.584 0.193 0.000 1.253 26 A CA 2.556 54.578 52.037 -0.024 0.000 0.664 26 A CB -0.577 18.400 19.000 -0.039 0.000 0.838 26 A HN 0.380 8.071 8.150 -0.765 0.000 0.460 27 E N -2.564 117.695 120.200 0.097 0.000 2.494 27 E HA -0.209 4.260 4.350 0.199 0.000 0.262 27 E C -0.459 176.267 176.600 0.210 0.000 1.294 27 E CA -0.334 56.171 56.400 0.175 0.000 1.062 27 E CB 0.104 29.899 29.700 0.159 0.000 0.982 27 E HN -0.022 8.341 8.360 0.004 0.000 0.495 28 S N -0.531 115.297 115.700 0.213 0.000 2.549 28 S HA -0.198 4.315 4.470 0.071 0.000 0.283 28 S C -0.702 174.040 174.600 0.237 0.000 1.320 28 S CA 1.203 59.469 58.200 0.111 0.000 1.058 28 S CB 0.513 63.628 63.200 -0.142 0.000 0.882 28 S HN 0.066 8.576 8.310 0.334 0.000 0.498 29 L N 4.352 125.691 121.223 0.193 0.000 2.334 29 L HA 0.140 4.658 4.340 0.298 0.000 0.277 29 L C -1.496 175.529 176.870 0.260 0.000 1.075 29 L CA -0.251 54.743 54.840 0.256 0.000 0.804 29 L CB 1.762 43.950 42.059 0.214 0.000 1.174 29 L HN -0.064 8.240 8.230 0.122 0.000 0.438 30 F N 2.549 122.494 119.950 -0.009 0.000 2.377 30 F HA 0.220 4.725 4.527 -0.037 0.000 0.328 30 F C -0.007 175.707 175.800 -0.143 0.000 1.094 30 F CA -2.720 55.259 58.000 -0.035 0.000 1.093 30 F CB -0.343 38.656 39.000 -0.002 0.000 1.214 30 F HN -0.035 8.566 8.300 0.503 0.000 0.518 31 P HA -0.128 4.294 4.420 0.003 0.000 0.215 31 P C -1.359 175.768 177.300 -0.288 0.000 1.157 31 P CA 1.467 64.486 63.100 -0.136 0.000 0.859 31 P CB 0.585 32.222 31.700 -0.105 0.000 0.786 32 C N -2.833 116.332 119.300 -0.225 0.000 2.710 32 C HA 0.359 4.681 4.460 -0.230 0.000 0.367 32 C C -0.414 174.490 174.990 -0.142 0.000 1.315 32 C CA -2.064 56.843 59.018 -0.184 0.000 1.764 32 C CB 2.979 30.648 27.740 -0.119 0.000 2.182 32 C HN 0.066 8.139 8.230 -0.262 0.000 0.491 33 R N 0.491 120.920 120.500 -0.119 0.000 2.074 33 R HA -0.083 4.220 4.340 -0.062 0.000 0.218 33 R C 1.405 177.655 176.300 -0.084 0.000 1.137 33 R CA 1.822 57.870 56.100 -0.087 0.000 0.998 33 R CB -0.246 29.998 30.300 -0.092 0.000 0.895 33 R HN 0.219 8.413 8.270 -0.126 0.000 0.442 34 V N -0.720 119.144 119.914 -0.083 0.000 2.261 34 V HA -0.351 3.725 4.120 -0.073 0.000 0.246 34 V C -0.313 175.733 176.094 -0.079 0.000 1.047 34 V CA 2.146 64.401 62.300 -0.074 0.000 1.015 34 V CB -0.366 31.420 31.823 -0.062 0.000 0.642 34 V HN -0.373 7.765 8.190 -0.086 0.000 0.446 35 C N 1.952 121.203 119.300 -0.082 0.000 2.550 35 C HA -0.186 4.227 4.460 -0.078 0.000 0.404 35 C C 0.883 175.801 174.990 -0.120 0.000 1.406 35 C CA 1.286 60.250 59.018 -0.091 0.000 1.368 35 C CB -2.299 25.395 27.740 -0.077 0.000 2.363 35 C HN -0.077 8.106 8.230 -0.078 0.000 0.625 36 T N 1.881 116.367 114.554 -0.114 0.000 2.602 36 T HA -0.480 3.814 4.350 -0.093 0.000 0.264 36 T C 0.589 175.221 174.700 -0.113 0.000 1.085 36 T CA 3.663 65.698 62.100 -0.109 0.000 1.164 36 T CB 0.197 69.000 68.868 -0.109 0.000 0.860 36 T HN -0.238 7.940 8.240 -0.104 0.000 0.442 37 R N 1.889 122.296 120.500 -0.155 0.000 2.474 37 R HA -0.191 4.138 4.340 -0.019 0.000 0.339 37 R C -0.875 175.346 176.300 -0.133 0.000 1.033 37 R CA 0.055 56.111 56.100 -0.073 0.000 0.997 37 R CB -0.921 29.281 30.300 -0.163 0.000 0.963 37 R HN -0.264 7.874 8.270 -0.219 0.000 0.438 38 V N 1.692 121.548 119.914 -0.098 0.000 2.435 38 V HA 0.320 4.098 4.120 -0.570 0.000 0.290 38 V C -1.867 174.181 176.094 -0.077 0.000 1.030 38 V CA -1.516 60.635 62.300 -0.248 0.000 0.881 38 V CB 1.938 33.733 31.823 -0.047 0.000 0.983 38 V HN -0.395 7.796 8.190 0.001 0.000 0.445 39 F N 1.132 121.166 119.950 0.140 0.000 2.605 39 F HA 0.434 4.954 4.527 -0.011 0.000 0.320 39 F C -1.172 174.765 175.800 0.228 0.000 1.159 39 F CA -2.214 55.841 58.000 0.091 0.000 0.999 39 F CB 2.116 41.129 39.000 0.020 0.000 1.258 39 F HN -0.234 7.567 8.300 -0.833 0.000 0.464 40 H N 4.354 123.556 119.070 0.220 0.000 3.004 40 H HA -0.091 4.549 4.556 0.139 0.000 0.316 40 H C 1.331 176.764 175.328 0.176 0.000 1.014 40 H CA -0.125 56.011 56.048 0.146 0.000 1.454 40 H CB 1.081 30.881 29.762 0.062 0.000 1.472 40 H HN -0.351 7.950 8.280 0.036 0.000 0.571 41 D N 5.023 125.590 120.400 0.279 0.000 2.172 41 D HA -0.359 4.436 4.640 0.258 0.000 0.196 41 D C 1.647 178.029 176.300 0.137 0.000 0.999 41 D CA 3.281 57.405 54.000 0.206 0.000 0.856 41 D CB -0.765 40.123 40.800 0.147 0.000 0.934 41 D HN 0.159 8.682 8.370 0.255 0.000 0.453 42 G N -1.143 107.720 108.800 0.105 0.000 2.408 42 G HA2 -0.318 3.674 3.960 0.053 0.000 0.217 42 G HA3 -0.318 3.674 3.960 0.053 0.000 0.217 42 G C 0.876 175.840 174.900 0.108 0.000 1.150 42 G CA 1.614 46.760 45.100 0.077 0.000 0.776 42 G HN 0.279 8.611 8.290 0.090 0.012 0.542 43 C N 1.777 121.168 119.300 0.151 0.000 2.410 43 C HA -0.316 4.207 4.460 0.105 0.000 0.281 43 C C 2.139 177.223 174.990 0.156 0.000 1.318 43 C CA 3.268 62.363 59.018 0.129 0.000 1.776 43 C CB -1.817 25.976 27.740 0.089 0.000 1.942 43 C HN -0.516 7.738 8.230 0.205 0.099 0.508 44 L N -1.046 120.275 121.223 0.164 0.000 2.034 44 L HA -0.337 4.211 4.340 0.346 0.000 0.203 44 L C 1.943 178.923 176.870 0.183 0.000 1.074 44 L CA 3.256 58.220 54.840 0.207 0.000 0.748 44 L CB -0.538 41.590 42.059 0.115 0.000 0.905 44 L HN -0.546 7.644 8.230 0.162 0.138 0.439 45 R N -1.292 119.274 120.500 0.111 0.000 2.091 45 R HA -0.397 3.980 4.340 0.062 0.000 0.238 45 R C 2.406 178.736 176.300 0.049 0.000 1.136 45 R CA 3.025 59.165 56.100 0.066 0.000 0.959 45 R CB -0.721 29.604 30.300 0.041 0.000 0.856 45 R HN -0.593 7.741 8.270 0.106 0.000 0.437 46 R N -0.283 120.251 120.500 0.057 0.000 2.092 46 R HA -0.237 4.116 4.340 0.022 0.000 0.226 46 R C 1.977 178.292 176.300 0.026 0.000 1.140 46 R CA 2.255 58.377 56.100 0.037 0.000 0.910 46 R CB -0.468 29.858 30.300 0.043 0.000 0.822 46 R HN 0.024 8.331 8.270 0.073 0.007 0.433 47 M N -3.931 115.699 119.600 0.049 0.000 2.151 47 M HA -0.259 4.220 4.480 -0.002 0.000 0.256 47 M C 1.377 177.631 176.300 -0.077 0.000 1.072 47 M CA 2.111 57.417 55.300 0.010 0.000 1.090 47 M CB 0.605 33.254 32.600 0.083 0.000 1.294 47 M HN -0.647 7.693 8.290 0.083 0.000 0.415 48 G N -6.650 102.100 108.800 -0.084 0.000 2.419 48 G HA2 -0.176 3.740 3.960 -0.074 0.000 0.228 48 G HA3 -0.176 3.673 3.960 -0.185 0.000 0.228 48 G C -0.899 173.853 174.900 -0.248 0.000 1.177 48 G CA -0.333 44.677 45.100 -0.150 0.000 0.876 48 G HN -0.101 8.201 8.290 0.020 0.000 0.493 49 Y N -1.472 118.805 120.300 -0.038 0.000 2.559 49 Y HA 0.206 4.718 4.550 -0.064 0.000 0.279 49 Y C 0.416 176.281 175.900 -0.057 0.000 1.117 49 Y CA 1.845 59.909 58.100 -0.059 0.000 1.263 49 Y CB 1.495 39.908 38.460 -0.079 0.000 1.230 49 Y HN 0.446 8.691 8.280 0.120 0.107 0.528 50 I N -2.395 118.243 120.570 0.113 0.000 3.325 50 I HA -0.183 4.011 4.170 0.040 0.000 0.237 50 I C -0.246 175.883 176.117 0.020 0.000 1.068 50 I CA -0.249 61.082 61.300 0.051 0.000 1.511 50 I CB 0.280 38.308 38.000 0.046 0.000 1.409 50 I HN -0.891 7.396 8.210 0.128 0.000 0.464 51 Q N -1.033 118.777 119.800 0.016 0.000 2.385 51 Q HA -0.354 3.987 4.340 0.002 0.000 0.311 51 Q C -1.467 174.532 176.000 -0.002 0.000 1.259 51 Q CA 0.526 56.329 55.803 0.001 0.000 0.921 51 Q CB -1.005 27.726 28.738 -0.012 0.000 1.209 51 Q HN 0.012 8.298 8.270 0.028 0.000 0.473 52 G N -2.666 106.134 108.800 0.002 0.000 2.495 52 G HA2 0.109 4.068 3.960 -0.002 0.000 0.318 52 G HA3 0.109 4.070 3.960 0.001 0.000 0.318 52 G C -1.610 173.290 174.900 0.001 0.000 1.257 52 G CA -1.040 44.060 45.100 0.000 0.000 0.962 52 G HN -0.413 7.871 8.290 0.005 0.009 0.483 53 D N 1.447 121.848 120.400 0.002 0.000 2.385 53 D HA -0.085 4.556 4.640 0.001 0.000 0.260 53 D C 0.181 176.485 176.300 0.007 0.000 1.326 53 D CA -0.032 53.970 54.000 0.004 0.000 1.023 53 D CB -0.623 40.180 40.800 0.005 0.000 1.083 53 D HN 0.166 8.537 8.370 0.002 0.000 0.517 54 S N 5.705 121.408 115.700 0.004 0.000 2.525 54 S HA 0.082 4.563 4.470 0.019 0.000 0.242 54 S C 0.085 174.689 174.600 0.007 0.000 1.164 54 S CA -1.760 56.444 58.200 0.008 0.000 1.154 54 S CB -0.203 62.995 63.200 -0.003 0.000 0.875 54 S HN -0.433 7.876 8.310 -0.002 0.000 0.482 55 A N 1.468 124.295 122.820 0.011 0.000 2.572 55 A HA -0.138 4.185 4.320 0.006 0.000 0.256 55 A C -0.520 177.080 177.584 0.027 0.000 1.041 55 A CA 1.381 53.426 52.037 0.014 0.000 0.790 55 A CB 0.444 19.453 19.000 0.015 0.000 0.947 55 A HN -0.528 7.718 8.150 0.011 -0.089 0.518 56 A N 3.985 126.821 122.820 0.026 0.000 2.527 56 A HA 0.166 4.525 4.320 0.066 0.000 0.293 56 A C -0.526 177.090 177.584 0.053 0.000 1.117 56 A CA -0.653 51.416 52.037 0.054 0.000 0.723 56 A CB 1.639 20.680 19.000 0.068 0.000 1.313 56 A HN -0.081 8.076 8.150 0.012 0.000 0.411 57 E N 0.565 120.810 120.200 0.076 0.000 2.304 57 E HA 0.127 4.507 4.350 0.050 0.000 0.212 57 E C -1.369 175.284 176.600 0.088 0.000 1.185 57 E CA -0.372 56.069 56.400 0.068 0.000 1.326 57 E CB -0.967 28.771 29.700 0.064 0.000 1.283 57 E HN 0.154 8.571 8.360 0.096 0.000 0.440 58 V N -1.776 118.192 119.914 0.091 0.000 2.808 58 V HA 0.208 4.394 4.120 0.110 0.000 0.308 58 V C -0.878 175.247 176.094 0.051 0.000 1.099 58 V CA -0.845 61.523 62.300 0.113 0.000 0.920 58 V CB 2.013 33.978 31.823 0.236 0.000 1.014 58 V HN -0.450 7.677 8.190 0.068 0.103 0.425 59 T N 7.146 121.733 114.554 0.055 0.000 2.837 59 T HA 0.111 4.460 4.350 -0.002 0.000 0.242 59 T C -0.018 174.700 174.700 0.030 0.000 1.044 59 T CA 0.922 63.035 62.100 0.023 0.000 1.202 59 T CB 0.324 69.206 68.868 0.023 0.000 0.905 59 T HN 0.034 8.320 8.240 0.077 0.000 0.413 60 E N 1.301 121.560 120.200 0.099 0.000 2.302 60 E HA 0.223 4.689 4.350 0.194 0.000 0.263 60 E C -1.473 175.293 176.600 0.277 0.000 0.897 60 E CA -0.128 56.400 56.400 0.214 0.000 0.809 60 E CB 1.347 31.184 29.700 0.229 0.000 1.270 60 E HN -0.220 8.201 8.360 0.101 0.000 0.410 61 M N 4.824 124.614 119.600 0.317 0.000 3.075 61 M HA 0.278 4.916 4.480 0.263 0.000 0.340 61 M C -0.633 175.875 176.300 0.347 0.000 1.329 61 M CA -0.057 55.459 55.300 0.360 0.000 0.778 61 M CB 0.709 33.581 32.600 0.453 0.000 1.389 61 M HN 0.273 8.714 8.290 0.252 0.000 0.499 62 A N 0.100 122.968 122.820 0.079 0.000 1.944 62 A HA -0.073 4.247 4.320 0.001 0.000 0.207 62 A C 0.326 177.783 177.584 -0.212 0.000 1.265 62 A CA 0.988 52.881 52.037 -0.239 0.000 0.712 62 A CB 0.145 18.545 19.000 -1.000 0.000 0.915 62 A HN -0.077 8.144 8.150 0.119 0.000 0.470 63 H N -0.460 118.447 119.070 -0.271 0.000 2.272 63 H HA -0.395 4.094 4.556 -0.111 0.000 0.289 63 H C 0.109 175.414 175.328 -0.039 0.000 1.100 63 H CA 2.397 58.400 56.048 -0.075 0.000 1.209 63 H CB -0.030 29.788 29.762 0.094 0.000 1.348 63 H HN 0.100 8.332 8.280 -0.080 0.000 0.481 64 T N -4.724 110.015 114.554 0.308 0.000 2.898 64 T HA -0.272 4.273 4.350 0.325 0.000 0.331 64 T C 0.706 175.424 174.700 0.030 0.000 1.085 64 T CA 0.192 62.414 62.100 0.204 0.000 1.129 64 T CB 0.974 69.924 68.868 0.135 0.000 1.054 64 T HN -0.536 7.898 8.240 0.322 0.000 0.540 65 E N 2.741 122.947 120.200 0.010 0.000 2.038 65 E HA -0.355 3.959 4.350 -0.061 0.000 0.195 65 E C 0.221 176.802 176.600 -0.032 0.000 1.000 65 E CA 2.687 59.069 56.400 -0.030 0.000 0.803 65 E CB 0.198 29.885 29.700 -0.020 0.000 0.750 65 E HN 0.488 8.874 8.360 0.043 0.000 0.448 66 T N -2.646 111.894 114.554 -0.023 0.000 3.262 66 T HA 0.226 4.546 4.350 -0.049 0.000 0.374 66 T C -0.508 174.158 174.700 -0.057 0.000 1.504 66 T CA -1.419 60.655 62.100 -0.043 0.000 1.158 66 T CB -0.667 68.174 68.868 -0.045 0.000 1.157 66 T HN -0.336 7.899 8.240 -0.008 0.000 0.644 67 G N 2.420 111.185 108.800 -0.057 0.000 3.054 67 G HA2 0.439 4.319 3.960 -0.132 0.000 0.201 67 G HA3 0.439 4.621 3.960 0.032 -0.203 0.201 67 G C -2.026 172.775 174.900 -0.165 0.000 1.694 67 G CA -0.086 44.969 45.100 -0.075 0.000 0.742 67 G HN -0.512 7.751 8.290 -0.046 0.000 0.790 68 W N 1.849 123.121 121.300 -0.047 0.000 2.390 68 W HA 0.188 4.845 4.660 -0.005 0.000 0.312 68 W C -0.362 176.132 176.519 -0.041 0.000 1.123 68 W CA -0.522 56.807 57.345 -0.028 0.000 1.202 68 W CB 1.052 30.505 29.460 -0.011 0.000 1.251 68 W HN -0.443 7.901 8.180 0.272 0.000 0.511 69 S N 3.560 119.378 115.700 0.197 0.000 2.438 69 S HA 0.356 4.878 4.470 0.086 0.000 0.316 69 S C 0.507 175.217 174.600 0.184 0.000 1.084 69 S CA -1.441 56.835 58.200 0.126 0.000 1.107 69 S CB 0.996 64.231 63.200 0.059 0.000 0.981 69 S HN 0.023 8.447 8.310 0.191 0.000 0.466 70 C N 5.199 124.604 119.300 0.174 0.000 2.865 70 C HA -0.096 4.536 4.460 0.286 0.000 0.365 70 C C 1.534 176.677 174.990 0.254 0.000 1.330 70 C CA -0.533 58.640 59.018 0.258 0.000 2.106 70 C CB 0.100 28.020 27.740 0.300 0.000 2.590 70 C HN 0.419 8.719 8.230 0.117 0.000 0.754 71 H N 1.419 120.596 119.070 0.179 0.000 2.326 71 H HA -0.226 4.584 4.556 0.065 -0.214 0.301 71 H C 1.020 176.384 175.328 0.060 0.000 1.081 71 H CA 3.431 59.514 56.048 0.059 0.000 1.334 71 H CB -0.475 29.247 29.762 -0.066 0.000 1.385 71 H HN 0.359 8.886 8.280 0.412 0.000 0.504 72 Y N -2.010 118.298 120.300 0.013 0.000 2.030 72 Y HA -0.472 3.982 4.550 -0.160 0.000 0.272 72 Y C 1.571 177.408 175.900 -0.104 0.000 1.185 72 Y CA 2.910 60.973 58.100 -0.062 0.000 1.120 72 Y CB -0.313 38.206 38.460 0.098 0.000 0.955 72 Y HN -0.105 8.331 8.280 0.260 0.000 0.495 73 C N -5.068 114.319 119.300 0.145 0.000 2.462 73 C HA -0.255 4.235 4.460 0.050 0.000 0.278 73 C C 0.450 175.441 174.990 0.003 0.000 1.253 73 C CA 0.312 59.365 59.018 0.058 0.000 1.713 73 C CB 0.469 28.241 27.740 0.054 0.000 2.049 73 C HN -0.589 7.774 8.230 0.221 0.000 0.477 74 D N -0.435 119.966 120.400 0.002 0.000 2.701 74 D HA -0.416 4.244 4.640 0.033 0.000 0.235 74 D C -1.588 174.711 176.300 -0.002 0.000 1.155 74 D CA 1.539 55.534 54.000 -0.009 0.000 0.649 74 D CB -1.880 38.870 40.800 -0.084 0.000 1.050 74 D HN 0.020 8.415 8.370 0.041 0.000 0.425 75 N N -2.727 115.976 118.700 0.005 0.000 2.525 75 N HA -0.025 4.710 4.740 -0.009 0.000 0.271 75 N C 0.688 176.191 175.510 -0.012 0.000 1.194 75 N CA 0.492 53.538 53.050 -0.006 0.000 0.964 75 N CB 0.938 39.420 38.487 -0.009 0.000 1.126 75 N HN -0.431 7.950 8.380 0.017 0.009 0.452 76 I N -2.674 117.886 120.570 -0.017 0.000 3.771 76 I HA 0.159 4.314 4.170 -0.026 0.000 0.327 76 I C -0.294 175.801 176.117 -0.035 0.000 1.435 76 I CA -0.899 60.387 61.300 -0.024 0.000 1.259 76 I CB -1.135 36.854 38.000 -0.018 0.000 1.292 76 I HN 0.074 8.275 8.210 -0.015 0.000 0.429 77 N N 1.526 120.201 118.700 -0.041 0.000 2.028 77 N HA -0.268 4.448 4.740 -0.040 0.000 0.194 77 N C 0.493 175.963 175.510 -0.066 0.000 1.050 77 N CA 1.985 55.005 53.050 -0.049 0.000 0.848 77 N CB -0.219 38.238 38.487 -0.050 0.000 1.038 77 N HN -0.625 7.629 8.380 -0.037 0.104 0.423 78 L N -1.021 120.145 121.223 -0.095 0.000 2.667 78 L HA -0.191 4.072 4.340 -0.129 0.000 0.296 78 L C -0.163 176.653 176.870 -0.092 0.000 1.252 78 L CA 0.523 55.288 54.840 -0.125 0.000 0.891 78 L CB 0.831 42.775 42.059 -0.192 0.000 1.141 78 L HN -0.075 8.095 8.230 -0.099 0.000 0.501 79 L N 7.105 128.277 121.223 -0.085 0.000 2.356 79 L HA 0.131 4.440 4.340 -0.052 0.000 0.282 79 L C -1.412 175.422 176.870 -0.061 0.000 1.132 79 L CA 0.256 55.059 54.840 -0.061 0.000 0.923 79 L CB -0.885 41.144 42.059 -0.050 0.000 1.278 79 L HN 0.332 8.506 8.230 -0.094 0.000 0.436 80 L N 4.769 125.960 121.223 -0.054 0.000 2.789 80 L HA 0.232 4.549 4.340 -0.038 0.000 0.258 80 L C -1.504 175.347 176.870 -0.033 0.000 0.966 80 L CA 0.040 54.853 54.840 -0.046 0.000 0.916 80 L CB 2.817 44.839 42.059 -0.061 0.000 1.475 80 L HN -0.234 7.965 8.230 -0.051 0.000 0.418 81 T N 3.194 117.734 114.554 -0.022 0.000 2.792 81 T HA -0.052 4.289 4.350 -0.013 0.000 0.286 81 T C -0.270 174.424 174.700 -0.011 0.000 0.970 81 T CA 1.519 63.611 62.100 -0.014 0.000 1.187 81 T CB 0.362 69.225 68.868 -0.008 0.000 0.915 81 T HN -0.154 8.073 8.240 -0.021 0.000 0.529 82 E N 7.980 128.175 120.200 -0.009 0.000 3.167 82 E HA 0.148 4.498 4.350 0.001 0.000 0.210 82 E C -1.355 175.246 176.600 0.003 0.000 1.004 82 E CA -1.779 54.620 56.400 -0.003 0.000 1.256 82 E CB -0.203 29.493 29.700 -0.006 0.000 1.193 82 E HN 0.104 8.459 8.360 -0.010 0.000 0.448 83 E N 1.179 121.381 120.200 0.003 0.000 3.072 83 E HA -0.228 4.124 4.350 0.003 0.000 0.241 83 E C -0.099 176.507 176.600 0.009 0.000 0.962 83 E CA 0.793 57.196 56.400 0.005 0.000 0.955 83 E CB 0.164 29.868 29.700 0.006 0.000 0.899 83 E HN -0.240 8.058 8.360 0.002 0.064 0.547 84 S N 4.044 119.749 115.700 0.008 0.000 2.690 84 S HA 0.134 4.613 4.470 0.014 0.000 0.291 84 S C -0.338 174.268 174.600 0.010 0.000 1.138 84 S CA -0.734 57.473 58.200 0.011 0.000 1.013 84 S CB 2.287 65.493 63.200 0.010 0.000 1.053 84 S HN -0.061 8.252 8.310 0.006 0.000 0.539 85 G N 0.689 109.496 108.800 0.012 0.000 4.332 85 G HA2 0.119 4.084 3.960 0.009 0.000 0.321 85 G HA3 0.119 4.085 3.960 0.011 0.000 0.321 85 G C -1.871 173.035 174.900 0.011 0.000 1.439 85 G CA -0.739 44.368 45.100 0.011 0.000 0.900 85 G HN 0.140 8.439 8.290 0.015 0.000 0.515 86 P HA 0.127 4.554 4.420 0.011 0.000 0.272 86 P C -0.275 177.030 177.300 0.008 0.000 1.230 86 P CA -1.104 62.002 63.100 0.009 0.000 0.788 86 P CB 0.772 32.477 31.700 0.007 0.000 0.949 87 S N 1.483 117.188 115.700 0.008 0.000 2.555 87 S HA -0.208 4.266 4.470 0.007 0.000 0.293 87 S C 0.578 175.181 174.600 0.006 0.000 1.248 87 S CA 0.428 58.632 58.200 0.007 0.000 1.096 87 S CB 0.041 63.245 63.200 0.008 0.000 0.881 87 S HN -0.076 8.240 8.310 0.009 0.000 0.498 88 S N 3.889 119.592 115.700 0.005 0.000 2.885 88 S HA -0.183 4.289 4.470 0.004 0.000 0.334 88 S C 0.481 175.084 174.600 0.004 0.000 1.224 88 S CA 1.495 59.698 58.200 0.005 0.000 1.080 88 S CB 0.058 63.261 63.200 0.004 0.000 0.801 88 S HN 0.190 8.504 8.310 0.006 0.000 0.510 89 G N 0.000 108.802 108.800 0.004 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 89 G CA 0.000 45.102 45.100 0.003 0.000 0.502 89 G HN 0.000 8.292 8.290 0.004 0.000 0.925