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 2fc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQQM QAESGFVQHV GFKCDNCGIE PIQGVRWHCQ DCPPEMSLDF DATA SEQUENCE CDSCSDCLHE TDIHKEDHQL EPIYRSSGPS SG 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 3.980 3.960 0.034 0.000 0.244 1 G C 0.000 174.930 174.900 0.051 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 S N 0.844 116.574 115.700 0.051 0.000 2.556 2 S HA 0.722 5.225 4.470 0.055 0.000 0.280 2 S C -1.663 172.964 174.600 0.045 0.000 1.141 2 S CA -0.613 57.622 58.200 0.058 0.000 0.883 2 S CB 1.220 64.470 63.200 0.084 0.000 1.103 2 S HN 0.528 8.864 8.310 0.042 0.000 0.453 3 S N 3.018 118.742 115.700 0.040 0.000 2.586 3 S HA 0.188 4.670 4.470 0.020 0.000 0.296 3 S C -1.769 172.845 174.600 0.023 0.000 1.120 3 S CA 0.767 58.981 58.200 0.024 0.000 0.927 3 S CB 0.783 63.991 63.200 0.013 0.000 1.114 3 S HN 0.277 8.615 8.310 0.047 0.000 0.453 4 G N 3.273 112.077 108.800 0.007 0.000 2.619 4 G HA2 0.437 4.412 3.960 0.026 0.000 0.296 4 G HA3 0.437 4.399 3.960 0.004 0.000 0.296 4 G C -2.603 172.287 174.900 -0.016 0.000 1.334 4 G CA 0.459 45.562 45.100 0.006 0.000 0.934 4 G HN 0.283 8.570 8.290 -0.005 0.000 0.476 5 S N -0.839 114.859 115.700 -0.003 0.000 2.588 5 S HA 0.384 4.839 4.470 -0.025 0.000 0.275 5 S C -1.562 173.040 174.600 0.004 0.000 1.130 5 S CA -0.459 57.737 58.200 -0.008 0.000 0.855 5 S CB 0.658 63.859 63.200 0.002 0.000 1.116 5 S HN 0.002 8.323 8.310 0.019 0.000 0.472 6 S N 2.326 118.026 115.700 -0.001 0.000 2.578 6 S HA 0.207 4.694 4.470 0.028 0.000 0.272 6 S C -0.720 173.886 174.600 0.011 0.000 1.145 6 S CA 0.177 58.386 58.200 0.015 0.000 0.835 6 S CB 0.913 64.126 63.200 0.021 0.000 1.104 6 S HN -0.135 8.170 8.310 -0.009 0.000 0.458 7 G N 1.414 110.226 108.800 0.020 0.000 2.829 7 G HA2 0.055 4.022 3.960 0.011 0.000 0.173 7 G HA3 0.055 4.026 3.960 0.017 0.000 0.173 7 G C -0.997 173.914 174.900 0.018 0.000 1.476 7 G CA -0.102 45.008 45.100 0.016 0.000 1.072 7 G HN 0.065 8.371 8.290 0.027 0.000 0.577 8 Q N 0.568 120.379 119.800 0.018 0.000 2.798 8 Q HA 0.220 4.573 4.340 0.022 0.000 0.250 8 Q C -1.565 174.447 176.000 0.020 0.000 1.006 8 Q CA -0.172 55.642 55.803 0.019 0.000 0.759 8 Q CB -0.333 28.413 28.738 0.015 0.000 1.201 8 Q HN 0.056 8.336 8.270 0.016 0.000 0.486 9 Q N 2.880 122.695 119.800 0.026 0.000 2.541 9 Q HA 0.075 4.428 4.340 0.021 0.000 0.259 9 Q C -1.533 174.485 176.000 0.030 0.000 0.974 9 Q CA 0.430 56.248 55.803 0.024 0.000 0.955 9 Q CB 1.873 30.623 28.738 0.021 0.000 1.517 9 Q HN -0.227 8.061 8.270 0.031 0.000 0.412 10 M N -2.367 117.249 119.600 0.026 0.000 2.237 10 M HA -0.421 4.073 4.480 0.024 0.000 0.198 10 M C -1.663 174.661 176.300 0.041 0.000 0.321 10 M CA 1.488 56.805 55.300 0.028 0.000 0.398 10 M CB -1.299 31.315 32.600 0.024 0.000 1.251 10 M HN 0.436 8.739 8.290 0.022 0.000 0.921 11 Q N -0.227 119.601 119.800 0.047 0.000 2.020 11 Q HA -0.146 4.246 4.340 0.087 0.000 0.198 11 Q C 0.645 176.688 176.000 0.072 0.000 0.974 11 Q CA 1.495 57.340 55.803 0.069 0.000 0.829 11 Q CB 0.565 29.340 28.738 0.061 0.000 0.894 11 Q HN -0.003 8.266 8.270 0.039 0.024 0.433 12 A N -0.686 122.164 122.820 0.051 0.000 2.770 12 A HA -0.131 4.220 4.320 0.051 0.000 0.292 12 A C -0.728 176.874 177.584 0.030 0.000 1.604 12 A CA 0.761 52.823 52.037 0.042 0.000 1.271 12 A CB -1.493 17.525 19.000 0.030 0.000 1.075 12 A HN -0.072 8.103 8.150 0.042 0.000 0.573 13 E N 1.718 121.938 120.200 0.033 0.000 2.392 13 E HA 0.102 4.455 4.350 0.006 0.000 0.281 13 E C -1.173 175.425 176.600 -0.003 0.000 1.088 13 E CA -0.564 55.843 56.400 0.012 0.000 0.850 13 E CB 3.095 32.802 29.700 0.011 0.000 1.267 13 E HN -0.338 8.037 8.360 0.051 0.016 0.438 14 S N 1.925 117.612 115.700 -0.022 0.000 3.448 14 S HA -0.294 4.148 4.470 -0.048 0.000 0.408 14 S C 0.034 174.580 174.600 -0.090 0.000 1.128 14 S CA 1.290 59.461 58.200 -0.049 0.000 1.339 14 S CB -0.213 62.960 63.200 -0.045 0.000 0.915 14 S HN 0.129 8.429 8.310 -0.017 0.000 0.546 15 G N 6.450 115.164 108.800 -0.143 0.000 3.989 15 G HA2 -0.042 3.688 3.960 -0.383 0.000 0.183 15 G HA3 -0.042 3.752 3.960 -0.276 0.000 0.183 15 G C -1.391 173.132 174.900 -0.627 0.000 0.892 15 G CA 0.057 44.950 45.100 -0.346 0.000 0.914 15 G HN 0.081 8.308 8.290 -0.104 0.000 0.347 16 F N 0.272 120.218 119.950 -0.007 0.000 2.631 16 F HA 0.255 4.778 4.527 -0.007 0.000 0.308 16 F C -1.175 174.603 175.800 -0.036 0.000 1.097 16 F CA -0.935 57.058 58.000 -0.012 0.000 0.952 16 F CB 3.305 42.304 39.000 -0.002 0.000 1.307 16 F HN -0.828 7.491 8.300 0.032 0.000 0.450 17 V N 1.621 121.639 119.914 0.174 0.000 2.599 17 V HA -0.082 3.997 4.120 -0.068 0.000 0.300 17 V C -0.493 175.526 176.094 -0.126 0.000 1.034 17 V CA 0.326 62.595 62.300 -0.052 0.000 1.115 17 V CB 0.399 32.133 31.823 -0.148 0.000 0.934 17 V HN 0.344 8.695 8.190 0.270 0.000 0.485 18 Q N 5.858 125.554 119.800 -0.174 0.000 2.466 18 Q HA 0.161 4.644 4.340 -0.001 -0.144 0.242 18 Q C -1.115 174.801 176.000 -0.139 0.000 1.046 18 Q CA -1.365 54.386 55.803 -0.087 0.000 0.841 18 Q CB -0.058 28.672 28.738 -0.013 0.000 1.193 18 Q HN 0.133 8.304 8.270 -0.164 0.000 0.508 19 H N 5.563 124.688 119.070 0.091 0.000 2.782 19 H HA 0.088 4.748 4.556 0.174 0.000 0.285 19 H C -1.272 174.185 175.328 0.214 0.000 1.093 19 H CA -0.274 55.877 56.048 0.172 0.000 1.410 19 H CB 0.347 30.192 29.762 0.138 0.000 1.439 19 H HN 0.340 8.706 8.280 0.145 0.000 0.469 20 V N 3.457 123.527 119.914 0.260 0.000 2.509 20 V HA -0.139 4.043 4.120 0.104 0.000 0.284 20 V C 0.242 176.334 176.094 -0.003 0.000 1.047 20 V CA 0.280 62.650 62.300 0.117 0.000 0.952 20 V CB 0.874 32.725 31.823 0.046 0.000 0.988 20 V HN -0.042 8.291 8.190 0.238 0.000 0.469 21 G N 4.153 112.898 108.800 -0.093 0.000 2.317 21 G HA2 -0.277 3.563 3.960 -0.200 0.000 0.227 21 G HA3 -0.277 3.404 3.960 -0.465 0.000 0.227 21 G C -1.068 173.618 174.900 -0.357 0.000 1.042 21 G CA 0.045 44.968 45.100 -0.294 0.000 0.623 21 G HN 0.432 8.707 8.290 -0.026 0.000 0.509 22 F N 2.106 122.059 119.950 0.005 0.000 2.424 22 F HA 0.008 4.510 4.527 -0.043 0.000 0.356 22 F C -1.524 174.256 175.800 -0.034 0.000 1.110 22 F CA -0.699 57.286 58.000 -0.025 0.000 1.161 22 F CB 0.292 39.271 39.000 -0.035 0.000 1.115 22 F HN -0.486 7.750 8.300 0.061 0.101 0.507 23 K N 4.029 124.477 120.400 0.078 0.000 2.259 23 K HA 0.277 4.744 4.320 0.039 -0.124 0.252 23 K C -1.618 174.956 176.600 -0.043 0.000 0.936 23 K CA -2.153 54.144 56.287 0.016 0.000 0.810 23 K CB 3.455 35.945 32.500 -0.017 0.000 1.143 23 K HN 0.074 8.354 8.250 0.052 0.000 0.427 24 C N 7.504 126.779 119.300 -0.042 0.000 2.648 24 C HA 0.030 4.666 4.460 -0.150 -0.266 0.415 24 C C 0.614 175.518 174.990 -0.144 0.000 1.366 24 C CA -0.211 58.754 59.018 -0.087 0.000 1.756 24 C CB 0.120 27.859 27.740 -0.001 0.000 2.549 24 C HN 0.086 8.311 8.230 -0.009 0.000 0.597 25 D N 9.501 129.713 120.400 -0.314 0.000 2.352 25 D HA 0.007 4.522 4.640 -0.207 0.000 0.236 25 D C -0.440 175.722 176.300 -0.230 0.000 1.148 25 D CA 1.837 55.655 54.000 -0.304 0.000 0.844 25 D CB -0.421 40.106 40.800 -0.455 0.000 0.933 25 D HN 0.022 8.065 8.370 -0.544 0.000 0.507 26 N N -1.405 117.262 118.700 -0.055 0.000 2.909 26 N HA 0.025 4.676 4.740 -0.147 0.000 0.243 26 N C 0.970 176.468 175.510 -0.019 0.000 1.018 26 N CA 1.865 54.909 53.050 -0.010 0.000 1.068 26 N CB 1.636 40.218 38.487 0.159 0.000 1.651 26 N HN -0.418 7.822 8.380 -0.033 0.120 0.509 27 C N -2.469 116.834 119.300 0.005 0.000 2.525 27 C HA 0.358 4.818 4.460 -0.000 0.000 0.291 27 C C 0.590 175.576 174.990 -0.008 0.000 1.351 27 C CA -1.143 57.876 59.018 0.001 0.000 1.771 27 C CB 1.943 29.688 27.740 0.009 0.000 2.177 27 C HN -0.593 7.653 8.230 0.025 0.000 0.510 28 G N 1.245 110.037 108.800 -0.014 0.000 2.151 28 G HA2 -0.214 3.865 3.960 -0.029 0.000 0.156 28 G HA3 -0.214 3.738 3.960 -0.014 0.000 0.156 28 G C -0.956 173.941 174.900 -0.006 0.000 1.017 28 G CA -0.407 44.682 45.100 -0.017 0.000 0.686 28 G HN -0.229 8.053 8.290 -0.012 0.000 0.503 29 I N 1.294 121.865 120.570 0.002 0.000 2.352 29 I HA 0.066 4.241 4.170 0.009 0.000 0.290 29 I C -2.294 173.835 176.117 0.019 0.000 1.036 29 I CA -0.162 61.145 61.300 0.011 0.000 1.336 29 I CB 1.246 39.255 38.000 0.015 0.000 1.407 29 I HN -0.689 7.523 8.210 0.002 0.000 0.497 30 E N 9.329 129.542 120.200 0.022 0.000 2.335 30 E HA 0.349 4.817 4.350 0.052 -0.087 0.280 30 E C -2.244 174.375 176.600 0.032 0.000 0.918 30 E CA -2.973 53.447 56.400 0.033 0.000 0.765 30 E CB 2.982 32.693 29.700 0.018 0.000 1.218 30 E HN 0.277 8.647 8.360 0.016 0.000 0.425 31 P HA 0.149 4.622 4.420 0.088 0.000 0.272 31 P C -1.299 176.060 177.300 0.098 0.000 1.240 31 P CA -0.460 62.689 63.100 0.083 0.000 0.791 31 P CB 1.558 33.313 31.700 0.091 0.000 0.978 32 I N 1.151 121.808 120.570 0.146 0.000 2.379 32 I HA -0.088 4.130 4.170 0.081 0.000 0.290 32 I C -0.947 175.283 176.117 0.189 0.000 1.063 32 I CA 0.345 61.722 61.300 0.129 0.000 1.351 32 I CB -0.067 37.987 38.000 0.089 0.000 1.410 32 I HN -0.184 8.142 8.210 0.194 0.000 0.505 33 Q N 5.977 125.839 119.800 0.104 0.000 2.214 33 Q HA 0.704 5.328 4.340 0.144 -0.198 0.251 33 Q C 1.033 177.042 176.000 0.015 0.000 0.936 33 Q CA -1.856 54.001 55.803 0.089 0.000 0.894 33 Q CB 1.747 30.510 28.738 0.042 0.000 1.252 33 Q HN 0.191 8.495 8.270 0.057 0.000 0.448 34 G N 2.651 111.473 108.800 0.037 0.000 2.552 34 G HA2 -0.451 3.539 3.960 0.049 0.000 0.267 34 G HA3 -0.451 3.302 3.960 -0.346 0.000 0.267 34 G C -1.760 173.150 174.900 0.018 0.000 1.174 34 G CA -0.054 44.994 45.100 -0.087 0.000 0.955 34 G HN 0.337 8.707 8.290 0.133 0.000 0.546 35 V N 4.144 123.962 119.914 -0.160 0.000 2.427 35 V HA 0.048 4.256 4.120 -0.191 -0.203 0.286 35 V C -1.729 174.199 176.094 -0.277 0.000 1.034 35 V CA -0.809 61.317 62.300 -0.289 0.000 0.893 35 V CB 1.985 33.441 31.823 -0.612 0.000 0.982 35 V HN 0.073 8.138 8.190 -0.207 0.000 0.452 36 R N 5.826 126.065 120.500 -0.434 0.000 2.280 36 R HA 0.334 4.668 4.340 -0.187 -0.106 0.326 36 R C -0.009 176.147 176.300 -0.239 0.000 1.080 36 R CA -1.470 54.394 56.100 -0.394 0.000 1.002 36 R CB 1.189 31.007 30.300 -0.803 0.000 1.136 36 R HN 0.686 8.567 8.270 -0.474 0.105 0.509 37 W N 9.106 130.381 121.300 -0.042 0.000 2.724 37 W HA -0.074 4.760 4.660 0.051 -0.143 0.347 37 W C -0.403 176.183 176.519 0.111 0.000 1.338 37 W CA -0.169 57.215 57.345 0.066 0.000 1.450 37 W CB -0.772 28.767 29.460 0.131 0.000 1.534 37 W HN 1.042 9.413 8.180 0.319 0.000 0.508 38 H N 7.206 126.348 119.070 0.120 0.000 2.552 38 H HA 0.574 5.368 4.556 0.038 -0.216 0.311 38 H C -0.015 175.413 175.328 0.166 0.000 1.071 38 H CA -1.378 54.709 56.048 0.065 0.000 1.307 38 H CB 1.748 31.472 29.762 -0.063 0.000 1.416 38 H HN 0.829 9.140 8.280 0.189 0.082 0.464 39 C N 8.588 127.701 119.300 -0.311 0.000 2.641 39 C HA -0.135 4.553 4.460 0.049 -0.199 0.412 39 C C 0.266 174.939 174.990 -0.528 0.000 1.312 39 C CA 1.237 60.136 59.018 -0.198 0.000 1.838 39 C CB -0.125 27.628 27.740 0.022 0.000 2.682 39 C HN 0.117 8.267 8.230 -0.134 0.000 0.627 40 Q N 6.137 125.845 119.800 -0.153 0.000 2.387 40 Q HA 0.062 4.332 4.340 -0.117 0.000 0.212 40 Q C 0.663 176.635 176.000 -0.048 0.000 0.925 40 Q CA 1.164 56.915 55.803 -0.086 0.000 0.901 40 Q CB 1.171 29.912 28.738 0.005 0.000 1.020 40 Q HN 0.530 8.688 8.270 -0.004 0.109 0.545 41 D N -1.135 119.222 120.400 -0.071 0.000 2.084 41 D HA -0.107 4.418 4.640 -0.192 0.000 0.194 41 D C 0.438 176.662 176.300 -0.126 0.000 0.990 41 D CA 1.467 55.324 54.000 -0.238 0.000 0.826 41 D CB 0.525 40.862 40.800 -0.772 0.000 0.971 41 D HN -0.059 8.300 8.370 -0.017 0.000 0.453 42 C N 1.024 120.374 119.300 0.084 0.000 2.674 42 C HA -0.131 4.476 4.460 0.244 0.000 0.405 42 C C -1.058 173.995 174.990 0.104 0.000 1.285 42 C CA -0.617 58.512 59.018 0.185 0.000 1.845 42 C CB -1.394 26.484 27.740 0.230 0.000 2.689 42 C HN -0.563 7.797 8.230 0.217 0.000 0.643 43 P HA 0.189 4.654 4.420 0.076 0.000 0.274 43 P C -1.938 175.430 177.300 0.115 0.000 1.260 43 P CA -1.656 61.499 63.100 0.092 0.000 0.793 43 P CB -0.317 31.430 31.700 0.080 0.000 1.048 44 P HA -0.099 4.406 4.420 0.141 0.000 0.230 44 P C 0.408 177.760 177.300 0.088 0.000 1.158 44 P CA 1.743 64.905 63.100 0.104 0.000 0.769 44 P CB 0.375 32.117 31.700 0.071 0.000 0.807 45 E N -3.814 116.431 120.200 0.075 0.000 2.201 45 E HA -0.138 4.243 4.350 0.052 0.000 0.193 45 E C 0.652 177.290 176.600 0.064 0.000 0.957 45 E CA 1.817 58.252 56.400 0.059 0.000 0.858 45 E CB -0.415 29.313 29.700 0.046 0.000 0.816 45 E HN -0.136 8.213 8.360 0.075 0.056 0.475 46 M N 0.852 120.498 119.600 0.077 0.000 2.637 46 M HA 0.100 4.614 4.480 0.058 0.000 0.286 46 M C -1.706 174.647 176.300 0.088 0.000 1.246 46 M CA -1.530 53.816 55.300 0.076 0.000 0.978 46 M CB 0.133 32.783 32.600 0.084 0.000 1.417 46 M HN -0.448 7.892 8.290 0.084 0.000 0.487 47 S N -0.128 115.642 115.700 0.117 0.000 2.537 47 S HA -0.076 4.482 4.470 0.146 0.000 0.286 47 S C -0.536 174.117 174.600 0.088 0.000 1.299 47 S CA 0.548 58.849 58.200 0.168 0.000 1.067 47 S CB 0.616 64.006 63.200 0.316 0.000 0.864 47 S HN -0.681 7.605 8.310 0.117 0.094 0.494 48 L N 4.154 125.368 121.223 -0.014 0.000 2.358 48 L HA 0.282 4.504 4.340 -0.196 0.000 0.268 48 L C -1.287 175.444 176.870 -0.232 0.000 1.032 48 L CA -0.921 53.785 54.840 -0.223 0.000 0.805 48 L CB 2.463 44.253 42.059 -0.450 0.000 1.253 48 L HN -0.167 8.049 8.230 -0.023 0.000 0.452 49 D N -2.027 118.074 120.400 -0.499 0.000 2.970 49 D HA 0.513 5.289 4.640 -0.128 -0.213 0.230 49 D C -1.073 174.894 176.300 -0.554 0.000 1.276 49 D CA -0.230 53.575 54.000 -0.324 0.000 0.910 49 D CB 2.972 43.718 40.800 -0.089 0.000 1.590 49 D HN -0.273 7.870 8.370 -0.688 -0.186 0.551 50 F N 1.095 121.085 119.950 0.067 0.000 2.508 50 F HA 0.443 4.975 4.527 0.008 0.000 0.325 50 F C -0.587 175.290 175.800 0.128 0.000 1.090 50 F CA -1.529 56.506 58.000 0.057 0.000 0.945 50 F CB 3.869 42.880 39.000 0.018 0.000 1.156 50 F HN 0.680 9.001 8.300 0.240 0.123 0.463 51 C N 0.561 120.001 119.300 0.234 0.000 2.605 51 C HA 0.436 4.983 4.460 0.145 0.000 0.404 51 C C 1.723 176.848 174.990 0.225 0.000 1.284 51 C CA -1.535 57.585 59.018 0.170 0.000 2.199 51 C CB 1.710 29.496 27.740 0.077 0.000 2.647 51 C HN 0.272 8.621 8.230 0.198 0.000 0.604 52 D N 2.988 123.524 120.400 0.227 0.000 2.218 52 D HA -0.489 4.506 4.640 0.593 0.000 0.194 52 D C 1.507 177.855 176.300 0.079 0.000 1.007 52 D CA 3.952 58.103 54.000 0.253 0.000 0.879 52 D CB -0.039 40.805 40.800 0.074 0.000 0.918 52 D HN 0.098 8.550 8.370 0.136 0.000 0.449 53 S N -2.012 113.705 115.700 0.027 0.000 2.368 53 S HA -0.247 4.209 4.470 -0.024 0.000 0.224 53 S C 0.602 175.180 174.600 -0.036 0.000 1.029 53 S CA 2.989 61.181 58.200 -0.012 0.000 0.988 53 S CB 0.041 63.234 63.200 -0.011 0.000 0.838 53 S HN 0.157 8.460 8.310 0.032 0.026 0.462 54 C N -1.253 118.041 119.300 -0.010 0.000 2.525 54 C HA 0.246 4.659 4.460 -0.078 0.000 0.313 54 C C 1.455 176.340 174.990 -0.176 0.000 1.311 54 C CA -1.902 57.089 59.018 -0.045 0.000 1.725 54 C CB -2.357 25.424 27.740 0.067 0.000 1.926 54 C HN 0.128 8.281 8.230 0.042 0.102 0.595 55 S N 2.881 118.405 115.700 -0.294 0.000 2.406 55 S HA -0.139 3.850 4.470 -0.802 0.000 0.228 55 S C 0.395 174.559 174.600 -0.726 0.000 1.020 55 S CA 2.552 60.276 58.200 -0.793 0.000 0.965 55 S CB -0.247 62.190 63.200 -1.271 0.000 0.798 55 S HN -0.448 7.549 8.310 -0.186 0.201 0.488 56 D N 0.845 120.984 120.400 -0.436 0.000 2.342 56 D HA 0.155 4.563 4.640 -0.387 0.000 0.221 56 D C -0.368 175.776 176.300 -0.261 0.000 1.101 56 D CA 0.064 53.865 54.000 -0.332 0.000 0.837 56 D CB -0.080 40.588 40.800 -0.220 0.000 0.938 56 D HN 0.071 8.223 8.370 -0.328 0.021 0.508 57 C N -0.022 119.105 119.300 -0.288 0.000 2.362 57 C HA -0.044 4.320 4.460 -0.160 0.000 0.363 57 C C -0.962 173.871 174.990 -0.261 0.000 1.220 57 C CA -0.058 58.827 59.018 -0.221 0.000 2.379 57 C CB 1.317 28.954 27.740 -0.172 0.000 2.351 57 C HN -0.670 7.152 8.230 -0.348 0.200 0.582 58 L N 3.078 124.206 121.223 -0.158 0.000 2.343 58 L HA 0.269 4.494 4.340 -0.192 0.000 0.278 58 L C -1.658 175.197 176.870 -0.024 0.000 0.996 58 L CA -0.298 54.461 54.840 -0.135 0.000 0.831 58 L CB 1.120 43.108 42.059 -0.119 0.000 1.232 58 L HN 0.131 8.296 8.230 -0.107 0.000 0.413 59 H N 5.942 124.947 119.070 -0.107 0.000 2.529 59 H HA 0.220 4.784 4.556 0.014 0.000 0.348 59 H C -1.602 173.737 175.328 0.018 0.000 1.079 59 H CA -0.687 55.389 56.048 0.046 0.000 1.198 59 H CB 2.465 32.374 29.762 0.244 0.000 1.521 59 H HN 0.270 8.546 8.280 -0.008 0.000 0.514 60 E N 5.311 125.243 120.200 -0.447 0.000 2.216 60 E HA 0.201 4.431 4.350 -0.388 -0.113 0.260 60 E C -1.459 174.926 176.600 -0.359 0.000 0.880 60 E CA -0.876 55.302 56.400 -0.370 0.000 0.765 60 E CB 2.113 31.644 29.700 -0.282 0.000 1.174 60 E HN 0.209 8.197 8.360 -0.619 0.000 0.417 61 T N 1.717 116.167 114.554 -0.173 0.000 2.762 61 T HA 0.426 4.709 4.350 -0.113 0.000 0.272 61 T C -0.184 174.495 174.700 -0.034 0.000 0.982 61 T CA -2.892 59.168 62.100 -0.068 0.000 1.013 61 T CB 2.421 71.339 68.868 0.083 0.000 1.309 61 T HN 0.304 8.342 8.240 -0.122 0.129 0.572 62 D N -0.951 119.452 120.400 0.005 0.000 2.157 62 D HA -0.256 4.382 4.640 -0.004 0.000 0.191 62 D C 0.194 176.507 176.300 0.022 0.000 1.004 62 D CA 2.785 56.792 54.000 0.012 0.000 0.854 62 D CB 0.034 40.851 40.800 0.028 0.000 0.936 62 D HN 0.343 8.726 8.370 0.020 0.000 0.446 63 I N -4.678 115.924 120.570 0.054 0.000 2.900 63 I HA -0.186 4.037 4.170 0.088 0.000 0.251 63 I C -0.217 175.929 176.117 0.047 0.000 1.102 63 I CA 0.524 61.880 61.300 0.094 0.000 1.457 63 I CB 1.072 39.156 38.000 0.141 0.000 1.285 63 I HN -0.928 7.322 8.210 0.070 0.002 0.459 64 H N 0.370 119.387 119.070 -0.088 0.000 2.948 64 H HA -0.310 3.892 4.556 -0.589 0.000 0.351 64 H C -0.764 174.238 175.328 -0.544 0.000 1.079 64 H CA 1.749 57.592 56.048 -0.341 0.000 1.407 64 H CB 0.578 30.329 29.762 -0.018 0.000 1.373 64 H HN -0.577 7.813 8.280 0.184 0.000 0.605 65 K N 3.590 123.083 120.400 -1.512 0.000 2.318 65 K HA 0.263 4.301 4.320 -0.590 -0.072 0.265 65 K C -0.799 175.360 176.600 -0.734 0.000 1.055 65 K CA -2.042 53.730 56.287 -0.858 0.000 0.896 65 K CB 3.274 35.485 32.500 -0.480 0.000 1.479 65 K HN -0.379 6.479 8.250 -2.320 0.000 0.449 66 E N -1.247 118.736 120.200 -0.362 0.000 2.158 66 E HA -0.239 3.947 4.350 -0.274 0.000 0.191 66 E C 0.739 177.267 176.600 -0.121 0.000 0.982 66 E CA 2.235 58.496 56.400 -0.232 0.000 0.823 66 E CB 0.018 29.625 29.700 -0.156 0.000 0.766 66 E HN 0.188 8.654 8.360 -0.283 -0.276 0.468 67 D N -1.257 119.114 120.400 -0.048 0.000 2.178 67 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 67 D C -0.032 176.329 176.300 0.101 0.000 0.974 67 D CA 1.767 55.786 54.000 0.032 0.000 0.841 67 D CB -0.097 40.737 40.800 0.057 0.000 0.953 67 D HN 0.097 8.426 8.370 -0.068 0.000 0.478 68 H N -2.172 116.850 119.070 -0.081 0.000 3.044 68 H HA -0.283 4.282 4.556 0.016 0.000 0.356 68 H C -0.821 174.525 175.328 0.030 0.000 1.134 68 H CA 0.756 56.803 56.048 -0.003 0.000 1.387 68 H CB 0.527 30.318 29.762 0.049 0.000 1.325 68 H HN -0.065 8.358 8.280 0.269 0.018 0.609 69 Q N -1.806 118.090 119.800 0.160 0.000 2.297 69 Q HA 0.282 4.682 4.340 0.101 0.000 0.269 69 Q C -1.047 175.054 176.000 0.168 0.000 1.051 69 Q CA -1.474 54.403 55.803 0.123 0.000 0.869 69 Q CB 3.264 32.050 28.738 0.081 0.000 1.346 69 Q HN 0.232 8.573 8.270 0.117 0.000 0.457 70 L N -0.234 121.108 121.223 0.199 0.000 2.362 70 L HA 0.216 4.805 4.340 0.241 -0.104 0.271 70 L C -1.059 176.071 176.870 0.434 0.000 1.002 70 L CA -1.454 53.579 54.840 0.322 0.000 0.818 70 L CB 2.935 45.211 42.059 0.362 0.000 1.298 70 L HN 0.220 8.556 8.230 0.176 0.000 0.420 71 E N 3.328 123.724 120.200 0.326 0.000 2.129 71 E HA 0.437 4.891 4.350 0.174 0.000 0.268 71 E C -1.977 174.568 176.600 -0.093 0.000 0.900 71 E CA -4.013 52.488 56.400 0.168 0.000 0.755 71 E CB 2.541 32.334 29.700 0.154 0.000 1.117 71 E HN 0.642 9.018 8.360 0.262 0.141 0.410 72 P HA 0.089 3.318 4.420 -1.986 0.000 0.268 72 P C -1.695 175.359 177.300 -0.411 0.000 1.282 72 P CA -0.166 62.222 63.100 -1.187 0.000 0.880 72 P CB -0.213 30.737 31.700 -1.251 0.000 0.971 73 I N 4.098 124.441 120.570 -0.378 0.000 2.269 73 I HA -0.030 4.109 4.170 -0.052 0.000 0.293 73 I C 0.136 176.221 176.117 -0.052 0.000 1.106 73 I CA -0.545 60.659 61.300 -0.159 0.000 1.248 73 I CB -0.837 37.014 38.000 -0.248 0.000 1.444 73 I HN -0.433 7.356 8.210 -0.519 0.109 0.497 74 Y N 6.985 127.203 120.300 -0.138 0.000 2.092 74 Y HA -0.287 4.245 4.550 -0.030 0.000 0.282 74 Y C 0.388 176.338 175.900 0.083 0.000 1.126 74 Y CA 4.016 62.099 58.100 -0.029 0.000 1.111 74 Y CB 0.224 38.666 38.460 -0.030 0.000 0.987 74 Y HN -0.279 8.259 8.280 0.430 0.000 0.489 75 R N -3.277 117.363 120.500 0.233 0.000 2.732 75 R HA 0.212 4.613 4.340 0.101 0.000 0.278 75 R C -1.106 175.278 176.300 0.142 0.000 0.976 75 R CA -1.251 54.932 56.100 0.138 0.000 0.963 75 R CB 2.248 32.592 30.300 0.075 0.000 1.150 75 R HN -0.339 8.060 8.270 0.215 0.000 0.478 76 S N 0.018 115.769 115.700 0.085 0.000 2.489 76 S HA -0.004 4.541 4.470 0.124 0.000 0.277 76 S C -0.071 174.553 174.600 0.040 0.000 1.230 76 S CA -0.035 58.220 58.200 0.093 0.000 1.053 76 S CB 0.594 63.844 63.200 0.083 0.000 0.955 76 S HN 0.172 8.463 8.310 -0.032 0.000 0.488 77 S N 7.500 123.216 115.700 0.027 0.000 2.433 77 S HA 0.264 4.742 4.470 0.014 0.000 0.310 77 S C -0.338 174.275 174.600 0.022 0.000 1.097 77 S CA -0.601 57.607 58.200 0.015 0.000 1.103 77 S CB 0.845 64.045 63.200 -0.001 0.000 0.992 77 S HN 0.181 8.502 8.310 0.017 0.000 0.469 78 G N 5.774 114.588 108.800 0.023 0.000 3.021 78 G HA2 0.515 4.493 3.960 0.029 0.000 0.290 78 G HA3 0.515 4.498 3.960 0.038 0.000 0.290 78 G C -1.780 173.130 174.900 0.017 0.000 1.291 78 G CA 0.015 45.132 45.100 0.028 0.000 0.834 78 G HN -0.041 8.259 8.290 0.018 0.000 0.564 79 P HA 0.039 4.464 4.420 0.008 0.000 0.219 79 P C 0.081 177.386 177.300 0.008 0.000 1.150 79 P CA 0.245 63.351 63.100 0.010 0.000 0.814 79 P CB 0.661 32.367 31.700 0.010 0.000 0.787 80 S N -0.217 115.489 115.700 0.009 0.000 3.614 80 S HA -0.113 4.361 4.470 0.007 0.000 0.360 80 S C -0.412 174.190 174.600 0.003 0.000 1.023 80 S CA -0.017 58.187 58.200 0.006 0.000 1.114 80 S CB -0.283 62.919 63.200 0.004 0.000 0.907 80 S HN -0.003 8.315 8.310 0.013 0.000 0.470 81 S N -0.293 115.410 115.700 0.004 0.000 2.537 81 S HA -0.199 4.272 4.470 0.002 0.000 0.280 81 S C -0.004 174.596 174.600 0.001 0.000 1.335 81 S CA 0.819 59.020 58.200 0.002 0.000 1.025 81 S CB 0.794 63.996 63.200 0.002 0.000 0.836 81 S HN -0.269 8.035 8.310 0.005 0.009 0.523 82 G N 0.000 108.800 108.800 0.000 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 82 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 82 G HN 0.000 8.290 8.290 0.000 0.000 0.925