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 1wg2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPSR PVRPNNRCFS CNKKVGVMGF KCKCGSTFCG SHRYPEKHEC DATA SEQUENCE SFDFKEVGSG PSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.621 116.321 115.700 0.001 0.000 2.430 2 S HA 0.222 4.693 4.470 0.001 0.000 0.289 2 S C 0.365 174.965 174.600 0.001 0.000 1.143 2 S CA -0.553 57.648 58.200 0.001 0.000 1.067 2 S CB 1.322 64.523 63.200 0.001 0.000 0.964 2 S HN -0.041 8.270 8.310 0.001 0.000 0.485 3 S N 5.070 120.771 115.700 0.002 0.000 2.348 3 S HA -0.092 4.379 4.470 0.002 0.000 0.221 3 S C -0.352 174.249 174.600 0.002 0.000 1.033 3 S CA 1.115 59.316 58.200 0.002 0.000 1.010 3 S CB 0.402 63.603 63.200 0.002 0.000 0.891 3 S HN 0.566 8.877 8.310 0.002 0.000 0.442 4 G N -0.578 108.224 108.800 0.002 0.000 3.233 4 G HA2 -0.191 3.770 3.960 0.002 0.000 0.686 4 G HA3 -0.191 3.770 3.960 0.002 0.000 0.686 4 G C -1.515 173.386 174.900 0.002 0.000 1.153 4 G CA -0.708 44.393 45.100 0.002 0.000 0.853 4 G HN -0.314 7.977 8.290 0.002 0.000 0.582 5 S N 2.403 118.105 115.700 0.002 0.000 2.571 5 S HA 0.275 4.747 4.470 0.003 0.000 0.284 5 S C 0.642 175.243 174.600 0.003 0.000 1.128 5 S CA -0.578 57.623 58.200 0.003 0.000 0.970 5 S CB 1.693 64.895 63.200 0.003 0.000 1.039 5 S HN -0.008 8.303 8.310 0.002 0.000 0.485 6 S N 6.007 121.709 115.700 0.003 0.000 2.329 6 S HA 0.011 4.482 4.470 0.002 0.000 0.215 6 S C 0.132 174.734 174.600 0.003 0.000 1.031 6 S CA 1.094 59.296 58.200 0.003 0.000 0.985 6 S CB 0.477 63.679 63.200 0.003 0.000 0.917 6 S HN 0.581 8.893 8.310 0.003 0.000 0.441 7 G N 0.198 109.001 108.800 0.004 0.000 1.882 7 G HA2 0.119 4.081 3.960 0.004 0.000 0.256 7 G HA3 0.119 4.081 3.960 0.004 0.000 0.256 7 G C -2.716 172.187 174.900 0.006 0.000 2.065 7 G CA -0.050 45.052 45.100 0.004 0.000 0.882 7 G HN -0.171 8.121 8.290 0.004 0.000 0.574 8 P HA 0.059 4.484 4.420 0.009 0.000 0.239 8 P C -0.960 176.346 177.300 0.009 0.000 1.184 8 P CA 0.171 63.276 63.100 0.008 0.000 0.760 8 P CB 0.585 32.289 31.700 0.008 0.000 0.884 9 S N 0.213 115.918 115.700 0.007 0.000 2.501 9 S HA 0.102 4.577 4.470 0.009 0.000 0.301 9 S C -0.396 174.208 174.600 0.007 0.000 1.096 9 S CA -0.630 57.575 58.200 0.007 0.000 1.063 9 S CB 1.185 64.388 63.200 0.005 0.000 1.042 9 S HN -0.489 7.727 8.310 0.006 0.097 0.494 10 R N 5.652 126.158 120.500 0.008 0.000 2.560 10 R HA 0.250 4.595 4.340 0.008 0.000 0.270 10 R C -1.211 175.092 176.300 0.005 0.000 1.074 10 R CA -1.408 54.697 56.100 0.008 0.000 1.140 10 R CB -0.510 29.796 30.300 0.011 0.000 1.073 10 R HN 0.217 8.493 8.270 0.009 0.000 0.527 11 P HA 0.073 4.494 4.420 0.002 0.000 0.282 11 P C 0.350 177.651 177.300 0.001 0.000 1.286 11 P CA -0.700 62.401 63.100 0.002 0.000 0.777 11 P CB 0.568 32.269 31.700 0.002 0.000 1.184 12 V N -4.386 115.528 119.914 0.000 0.000 3.273 12 V HA 0.025 4.144 4.120 -0.002 0.000 0.379 12 V C -0.834 175.258 176.094 -0.002 0.000 1.256 12 V CA -0.526 61.773 62.300 -0.001 0.000 1.455 12 V CB -2.041 29.781 31.823 -0.002 0.000 1.247 12 V HN 0.022 8.212 8.190 0.000 0.000 0.469 13 R N 2.548 123.047 120.500 -0.001 0.000 2.641 13 R HA 0.190 4.529 4.340 -0.001 0.000 0.269 13 R C -0.990 175.308 176.300 -0.003 0.000 1.074 13 R CA -1.867 54.233 56.100 -0.001 0.000 1.133 13 R CB -0.743 29.558 30.300 0.001 0.000 1.029 13 R HN -0.397 7.756 8.270 0.000 0.117 0.488 14 P HA 0.162 4.576 4.420 -0.010 0.000 0.282 14 P C -1.063 176.230 177.300 -0.011 0.000 1.286 14 P CA -0.499 62.596 63.100 -0.008 0.000 0.777 14 P CB 1.004 32.699 31.700 -0.008 0.000 1.184 15 N N -3.337 115.353 118.700 -0.017 0.000 2.235 15 N HA 0.081 4.808 4.740 -0.022 0.000 0.231 15 N C -1.779 173.715 175.510 -0.027 0.000 1.177 15 N CA -0.149 52.886 53.050 -0.025 0.000 0.874 15 N CB 0.765 39.231 38.487 -0.035 0.000 1.097 15 N HN 0.076 8.446 8.380 -0.017 0.000 0.518 16 N N 0.611 119.302 118.700 -0.016 0.000 2.719 16 N HA 0.026 4.829 4.740 -0.015 -0.072 0.243 16 N C -0.839 174.672 175.510 0.001 0.000 1.104 16 N CA -0.671 52.373 53.050 -0.010 0.000 0.981 16 N CB -0.771 37.712 38.487 -0.007 0.000 1.290 16 N HN -0.098 8.205 8.380 -0.012 0.070 0.513 17 R N 0.231 120.732 120.500 0.000 0.000 2.739 17 R HA 0.044 4.596 4.340 0.031 -0.193 0.266 17 R C -2.373 173.939 176.300 0.019 0.000 1.044 17 R CA -0.375 55.735 56.100 0.017 0.000 0.885 17 R CB 3.644 33.952 30.300 0.013 0.000 1.260 17 R HN -0.547 7.714 8.270 -0.015 0.000 0.477 18 C N 1.479 120.821 119.300 0.069 0.000 2.435 18 C HA 0.137 4.810 4.460 0.095 -0.156 0.375 18 C C 0.542 175.593 174.990 0.102 0.000 1.281 18 C CA -0.975 58.123 59.018 0.133 0.000 1.963 18 C CB 0.338 28.244 27.740 0.276 0.000 2.490 18 C HN 0.229 8.407 8.230 0.075 0.096 0.557 19 F N 6.747 126.605 119.950 -0.153 0.000 2.695 19 F HA 0.049 4.511 4.527 -0.110 0.000 0.301 19 F C -1.273 174.590 175.800 0.105 0.000 1.182 19 F CA 0.897 58.816 58.000 -0.136 0.000 1.412 19 F CB 0.247 38.969 39.000 -0.465 0.000 1.056 19 F HN 0.546 8.697 8.300 -0.103 0.087 0.522 20 S N -2.712 113.052 115.700 0.108 0.000 3.019 20 S HA 0.185 4.575 4.470 -0.132 0.000 0.258 20 S C -0.877 173.642 174.600 -0.136 0.000 1.082 20 S CA 0.838 58.992 58.200 -0.078 0.000 0.836 20 S CB 1.623 64.648 63.200 -0.291 0.000 0.834 20 S HN -0.176 8.114 8.310 0.193 0.135 0.457 21 C N -1.594 117.727 119.300 0.035 0.000 3.392 21 C HA 0.482 4.939 4.460 -0.005 0.000 0.301 21 C C -0.348 174.672 174.990 0.050 0.000 1.354 21 C CA -1.693 57.362 59.018 0.062 0.000 1.732 21 C CB 1.707 29.574 27.740 0.212 0.000 2.269 21 C HN 0.052 8.394 8.230 0.187 0.000 0.673 22 N N -0.509 118.217 118.700 0.042 0.000 2.741 22 N HA -0.431 4.470 4.740 0.015 -0.151 0.250 22 N C -1.716 173.820 175.510 0.044 0.000 1.115 22 N CA 1.181 54.243 53.050 0.021 0.000 0.724 22 N CB -1.890 36.590 38.487 -0.012 0.000 1.090 22 N HN 0.231 8.554 8.380 0.057 0.091 0.558 23 K N 0.888 121.336 120.400 0.080 0.000 2.310 23 K HA 0.008 4.360 4.320 0.053 0.000 0.290 23 K C -0.090 176.547 176.600 0.060 0.000 1.077 23 K CA -0.420 55.910 56.287 0.072 0.000 0.922 23 K CB 0.502 33.058 32.500 0.093 0.000 1.057 23 K HN -0.826 7.459 8.250 0.117 0.035 0.479 24 K N 6.910 127.334 120.400 0.039 0.000 2.404 24 K HA -0.242 4.253 4.320 0.024 -0.161 0.271 24 K C -0.395 176.226 176.600 0.034 0.000 1.130 24 K CA 1.444 57.749 56.287 0.029 0.000 1.181 24 K CB -0.423 32.088 32.500 0.019 0.000 0.840 24 K HN 0.416 8.687 8.250 0.034 0.000 0.483 25 V N -1.064 118.870 119.914 0.033 0.000 3.249 25 V HA 0.207 4.355 4.120 0.047 0.000 0.338 25 V C 0.049 176.150 176.094 0.011 0.000 1.363 25 V CA -1.527 60.795 62.300 0.038 0.000 1.205 25 V CB -0.759 31.100 31.823 0.059 0.000 1.164 25 V HN 0.076 8.263 8.190 0.026 0.019 0.458 26 G N 1.378 110.181 108.800 0.005 0.000 2.629 26 G HA2 -0.410 3.547 3.960 -0.006 0.000 0.335 26 G HA3 -0.410 3.546 3.960 -0.006 0.000 0.335 26 G C -0.452 174.436 174.900 -0.019 0.000 1.347 26 G CA 1.506 46.602 45.100 -0.006 0.000 0.979 26 G HN 0.060 8.264 8.290 0.010 0.092 0.534 27 V N -2.643 117.254 119.914 -0.028 0.000 3.249 27 V HA 0.158 4.253 4.120 -0.043 0.000 0.338 27 V C -0.469 175.585 176.094 -0.066 0.000 1.363 27 V CA 0.960 63.235 62.300 -0.042 0.000 1.205 27 V CB -0.152 31.650 31.823 -0.036 0.000 1.164 27 V HN 0.077 8.253 8.190 -0.024 0.000 0.458 28 M N -0.250 119.309 119.600 -0.070 0.000 2.705 28 M HA 0.235 4.625 4.480 -0.151 0.000 0.387 28 M C -0.360 175.849 176.300 -0.152 0.000 1.204 28 M CA -1.128 54.102 55.300 -0.115 0.000 0.905 28 M CB -0.529 32.025 32.600 -0.076 0.000 1.394 28 M HN -0.482 7.693 8.290 -0.046 0.088 0.515 29 G N -1.253 107.481 108.800 -0.110 0.000 2.588 29 G HA2 0.183 4.175 3.960 0.053 0.000 0.281 29 G HA3 0.183 4.152 3.960 0.015 0.000 0.281 29 G C -0.783 174.021 174.900 -0.161 0.000 1.236 29 G CA -0.992 44.084 45.100 -0.040 0.000 0.969 29 G HN -0.517 7.661 8.290 -0.088 0.059 0.504 30 F N -0.241 119.747 119.950 0.063 0.000 2.325 30 F HA 0.094 4.642 4.527 0.036 0.000 0.369 30 F C -0.702 175.186 175.800 0.146 0.000 1.095 30 F CA -0.949 57.098 58.000 0.078 0.000 1.082 30 F CB 1.535 40.569 39.000 0.056 0.000 1.289 30 F HN 0.136 8.552 8.300 0.371 0.107 0.462 31 K N 6.513 127.016 120.400 0.172 0.000 2.297 31 K HA 0.252 4.876 4.320 0.095 -0.247 0.286 31 K C -0.536 176.185 176.600 0.202 0.000 1.053 31 K CA -0.399 55.965 56.287 0.129 0.000 0.940 31 K CB 0.789 33.306 32.500 0.028 0.000 1.019 31 K HN 0.122 8.408 8.250 0.060 0.000 0.475 32 C N 7.204 126.665 119.300 0.268 0.000 2.443 32 C HA 0.170 4.775 4.460 0.241 0.000 0.369 32 C C 1.746 176.841 174.990 0.174 0.000 1.241 32 C CA -1.096 58.094 59.018 0.287 0.000 2.413 32 C CB 2.285 30.324 27.740 0.499 0.000 2.451 32 C HN 0.590 8.967 8.230 0.244 0.000 0.595 33 K N 2.740 123.214 120.400 0.123 0.000 2.160 33 K HA -0.223 4.108 4.320 0.019 0.000 0.206 33 K C 0.552 177.235 176.600 0.139 0.000 1.047 33 K CA 2.574 58.847 56.287 -0.023 0.000 0.930 33 K CB -0.643 31.533 32.500 -0.539 0.000 0.720 33 K HN 0.450 8.805 8.250 0.174 0.000 0.450 34 C N -6.259 113.182 119.300 0.235 0.000 2.425 34 C HA 0.001 4.718 4.460 0.428 0.000 0.277 34 C C 1.097 176.162 174.990 0.125 0.000 1.280 34 C CA 0.061 59.253 59.018 0.290 0.000 1.744 34 C CB 0.019 27.942 27.740 0.306 0.000 1.989 34 C HN -0.574 7.782 8.230 0.248 0.023 0.491 35 G N 1.154 109.993 108.800 0.065 0.000 2.186 35 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.130 35 G HA3 -0.235 3.713 3.960 -0.020 0.000 0.130 35 G C -1.555 173.257 174.900 -0.146 0.000 1.031 35 G CA -0.408 44.678 45.100 -0.022 0.000 0.697 35 G HN -0.061 8.165 8.290 0.106 0.127 0.494 36 S N 0.298 115.869 115.700 -0.215 0.000 2.568 36 S HA 0.328 4.490 4.470 -0.514 0.000 0.302 36 S C -0.983 173.226 174.600 -0.651 0.000 1.082 36 S CA -1.634 56.227 58.200 -0.566 0.000 1.009 36 S CB 2.939 65.572 63.200 -0.945 0.000 1.069 36 S HN -0.560 7.711 8.310 -0.065 0.000 0.500 37 T N 4.310 118.440 114.554 -0.707 0.000 2.829 37 T HA 0.162 4.345 4.350 -0.278 0.000 0.282 37 T C -1.436 172.832 174.700 -0.720 0.000 0.990 37 T CA -0.027 61.783 62.100 -0.485 0.000 1.028 37 T CB 1.225 69.973 68.868 -0.200 0.000 0.951 37 T HN 0.277 8.158 8.240 -0.598 0.000 0.460 38 F N 1.401 121.416 119.950 0.107 0.000 2.620 38 F HA 0.404 5.041 4.527 0.183 0.000 0.320 38 F C -0.182 175.717 175.800 0.165 0.000 1.069 38 F CA -1.396 56.697 58.000 0.155 0.000 0.953 38 F CB 4.443 43.531 39.000 0.147 0.000 1.322 38 F HN -0.119 8.261 8.300 0.134 0.000 0.479 39 C N -0.753 118.748 119.300 0.334 0.000 2.319 39 C HA 0.300 4.887 4.460 0.213 0.000 0.350 39 C C 1.481 176.576 174.990 0.174 0.000 1.326 39 C CA -1.996 57.144 59.018 0.204 0.000 1.737 39 C CB -1.821 25.987 27.740 0.113 0.000 1.988 39 C HN 0.443 8.907 8.230 0.390 0.000 0.582 40 G N 2.637 111.578 108.800 0.236 0.000 2.458 40 G HA2 -0.477 3.075 3.960 -0.680 0.000 0.237 40 G HA3 -0.477 3.453 3.960 -0.051 0.000 0.237 40 G C 0.142 174.875 174.900 -0.279 0.000 1.113 40 G CA 1.675 46.675 45.100 -0.166 0.000 0.655 40 G HN 0.389 8.793 8.290 0.378 0.113 0.513 41 S N 1.728 117.321 115.700 -0.178 0.000 2.461 41 S HA -0.083 4.367 4.470 -0.033 0.000 0.228 41 S C 0.318 174.841 174.600 -0.128 0.000 1.005 41 S CA 1.560 59.637 58.200 -0.205 0.000 0.942 41 S CB 0.540 63.503 63.200 -0.393 0.000 0.776 41 S HN -0.438 7.657 8.310 -0.147 0.127 0.514 42 H N -3.149 115.994 119.070 0.121 0.000 2.512 42 H HA 0.269 4.896 4.556 0.119 0.000 0.276 42 H C -0.325 174.761 175.328 -0.404 0.000 1.126 42 H CA -1.051 55.043 56.048 0.077 0.000 1.060 42 H CB -0.202 29.715 29.762 0.259 0.000 1.646 42 H HN 0.005 8.237 8.280 -0.038 0.025 0.571 43 R N -0.936 119.372 120.500 -0.319 0.000 2.235 43 R HA -0.185 3.730 4.340 -0.709 0.000 0.213 43 R C -0.992 174.938 176.300 -0.618 0.000 1.059 43 R CA 1.354 57.117 56.100 -0.562 0.000 0.997 43 R CB -0.074 29.950 30.300 -0.460 0.000 0.884 43 R HN -0.955 7.001 8.270 -0.229 0.177 0.462 44 Y N -1.748 118.357 120.300 -0.325 0.000 2.336 44 Y HA -0.051 4.340 4.550 -0.264 0.000 0.331 44 Y C -0.332 175.360 175.900 -0.347 0.000 1.211 44 Y CA -2.363 55.574 58.100 -0.271 0.000 1.346 44 Y CB -0.480 37.850 38.460 -0.215 0.000 1.271 44 Y HN -0.657 7.487 8.280 -0.139 0.053 0.538 45 P HA -0.127 3.505 4.420 -1.313 0.000 0.219 45 P C 0.877 177.916 177.300 -0.435 0.000 1.150 45 P CA 1.950 64.693 63.100 -0.595 0.000 0.814 45 P CB 0.530 32.024 31.700 -0.343 0.000 0.787 46 E N -1.378 118.698 120.200 -0.207 0.000 2.268 46 E HA -0.172 4.111 4.350 -0.112 0.000 0.195 46 E C 0.727 177.275 176.600 -0.086 0.000 0.995 46 E CA 2.055 58.380 56.400 -0.126 0.000 0.836 46 E CB -1.156 28.480 29.700 -0.106 0.000 0.763 46 E HN 0.559 8.825 8.360 -0.157 0.000 0.491 47 K N -1.564 118.799 120.400 -0.063 0.000 2.446 47 K HA 0.083 4.416 4.320 0.021 0.000 0.203 47 K C -1.503 175.183 176.600 0.143 0.000 1.027 47 K CA -0.543 55.768 56.287 0.040 0.000 1.166 47 K CB -0.093 32.483 32.500 0.127 0.000 0.869 47 K HN -0.508 7.533 8.250 -0.087 0.157 0.504 48 H N -3.318 115.801 119.070 0.083 0.000 3.159 48 H HA 0.150 4.846 4.556 0.233 0.000 0.313 48 H C -2.383 173.082 175.328 0.228 0.000 1.071 48 H CA -0.848 55.337 56.048 0.227 0.000 1.451 48 H CB 1.879 31.890 29.762 0.416 0.000 2.075 48 H HN -0.436 7.585 8.280 -0.148 0.170 0.443 49 E N 2.500 122.894 120.200 0.324 0.000 2.786 49 E HA -0.292 4.137 4.350 0.132 0.000 0.229 49 E C -1.735 175.031 176.600 0.276 0.000 1.181 49 E CA 0.877 57.420 56.400 0.238 0.000 0.945 49 E CB -1.780 28.073 29.700 0.255 0.000 1.004 49 E HN 0.161 8.740 8.360 0.364 0.000 0.515 50 C N 7.037 126.409 119.300 0.121 0.000 2.176 50 C HA 0.167 4.829 4.460 0.337 0.000 0.329 50 C C 0.212 175.335 174.990 0.221 0.000 1.113 50 C CA -1.245 57.896 59.018 0.205 0.000 1.562 50 C CB -1.614 26.180 27.740 0.091 0.000 2.040 50 C HN 0.062 8.302 8.230 0.017 0.000 0.460 51 S N 6.634 122.453 115.700 0.197 0.000 2.383 51 S HA -0.189 4.348 4.470 0.113 0.000 0.229 51 S C 0.174 174.858 174.600 0.139 0.000 1.030 51 S CA 1.544 59.823 58.200 0.132 0.000 1.002 51 S CB 0.117 63.364 63.200 0.077 0.000 0.829 51 S HN 0.386 8.818 8.310 0.202 0.000 0.467 52 F N 1.548 121.505 119.950 0.012 0.000 2.594 52 F HA -0.246 4.189 4.527 -0.153 0.000 0.384 52 F C -0.793 174.932 175.800 -0.126 0.000 1.060 52 F CA 0.106 58.020 58.000 -0.143 0.000 1.278 52 F CB 0.926 39.728 39.000 -0.331 0.000 0.977 52 F HN -0.433 8.038 8.300 0.307 0.013 0.576 53 D N 7.394 127.830 120.400 0.060 0.000 2.493 53 D HA 0.099 4.870 4.640 0.218 0.000 0.235 53 D C -1.476 174.966 176.300 0.235 0.000 1.117 53 D CA -0.813 53.271 54.000 0.140 0.000 0.930 53 D CB -1.368 39.434 40.800 0.002 0.000 1.010 53 D HN 0.181 8.311 8.370 -0.401 0.000 0.514 54 F N 1.377 121.518 119.950 0.318 0.000 2.113 54 F HA -0.260 4.424 4.527 0.262 0.000 0.297 54 F C 0.590 176.461 175.800 0.119 0.000 1.103 54 F CA 1.711 59.825 58.000 0.189 0.000 1.248 54 F CB 0.257 39.283 39.000 0.044 0.000 0.999 54 F HN -0.410 8.266 8.300 0.627 0.000 0.475 55 K N -0.381 120.190 120.400 0.285 0.000 2.604 55 K HA -0.315 4.091 4.320 0.143 0.000 0.278 55 K C -0.343 176.331 176.600 0.123 0.000 0.975 55 K CA 0.072 56.456 56.287 0.161 0.000 1.066 55 K CB 0.439 33.010 32.500 0.118 0.000 0.840 55 K HN -0.228 8.218 8.250 0.328 0.000 0.491 56 E N 1.677 121.932 120.200 0.092 0.000 2.478 56 E HA -0.329 4.067 4.350 0.077 0.000 0.262 56 E C 0.447 177.079 176.600 0.053 0.000 1.243 56 E CA -0.186 56.256 56.400 0.069 0.000 1.039 56 E CB 0.357 30.088 29.700 0.052 0.000 0.983 56 E HN -0.022 8.389 8.360 0.085 0.000 0.479 57 V N 0.447 120.385 119.914 0.039 0.000 2.843 57 V HA -0.278 3.855 4.120 0.022 0.000 0.305 57 V C 0.104 176.212 176.094 0.023 0.000 1.120 57 V CA 1.970 64.286 62.300 0.026 0.000 1.254 57 V CB 0.116 31.951 31.823 0.018 0.000 0.901 57 V HN 0.148 8.361 8.190 0.040 0.000 0.503 58 G N 4.619 113.429 108.800 0.017 0.000 4.120 58 G HA2 -0.036 3.933 3.960 0.015 0.000 0.195 58 G HA3 -0.036 3.936 3.960 0.020 0.000 0.195 58 G C -0.560 174.345 174.900 0.008 0.000 1.420 58 G CA -0.060 45.049 45.100 0.015 0.000 0.981 58 G HN 0.326 8.623 8.290 0.012 0.000 0.496 59 S N 1.612 117.316 115.700 0.005 0.000 2.592 59 S HA -0.024 4.448 4.470 0.002 0.000 0.256 59 S C 0.129 174.727 174.600 -0.004 0.000 1.369 59 S CA 0.842 59.041 58.200 -0.001 0.000 0.984 59 S CB 0.589 63.785 63.200 -0.006 0.000 0.919 59 S HN -0.314 8.001 8.310 0.007 0.000 0.576 60 G N -0.080 108.717 108.800 -0.006 0.000 2.467 60 G HA2 0.110 4.066 3.960 -0.007 0.000 0.178 60 G HA3 0.110 4.067 3.960 -0.004 0.000 0.178 60 G C -2.032 172.862 174.900 -0.010 0.000 1.461 60 G CA 0.253 45.349 45.100 -0.007 0.000 0.675 60 G HN 0.158 8.444 8.290 -0.005 0.000 0.659 61 P HA 0.241 4.654 4.420 -0.010 0.000 0.273 61 P C -0.856 176.436 177.300 -0.014 0.000 1.250 61 P CA -0.806 62.288 63.100 -0.010 0.000 0.793 61 P CB 0.543 32.238 31.700 -0.007 0.000 1.011 62 S N 0.706 116.397 115.700 -0.015 0.000 2.549 62 S HA -0.081 4.375 4.470 -0.024 0.000 0.286 62 S C -0.731 173.860 174.600 -0.016 0.000 1.314 62 S CA 1.434 59.623 58.200 -0.019 0.000 1.062 62 S CB 0.235 63.425 63.200 -0.018 0.000 0.865 62 S HN -0.109 8.193 8.310 -0.013 0.000 0.498 63 S N 4.359 120.046 115.700 -0.020 0.000 2.536 63 S HA 0.111 4.574 4.470 -0.012 0.000 0.271 63 S C -0.658 173.930 174.600 -0.020 0.000 1.134 63 S CA 0.228 58.419 58.200 -0.016 0.000 0.897 63 S CB 1.015 64.207 63.200 -0.013 0.000 1.094 63 S HN -0.274 8.019 8.310 -0.027 0.000 0.473 64 G N 0.000 108.792 108.800 -0.013 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 64 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 64 G HN 0.000 8.285 8.290 -0.009 0.000 0.925