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 1ci5_3_A DATA FIRST_RESID 1 DATA SEQUENCE SSQQIYGVKY GNVTFHVPSN QPLKEVLWKK QKDKVAELEN SEFRAFSSFK DATA SEQUENCE NRVYLDTKSG SLTIYNLTSS DEDEYEMESP NITDSMKFFL YVGES 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 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 1 S C 0.000 174.590 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 S N 3.513 119.203 115.700 -0.016 0.000 2.633 2 S HA -0.099 4.354 4.470 -0.028 0.000 0.257 2 S C -0.657 173.828 174.600 -0.190 0.000 1.265 2 S CA 0.177 58.345 58.200 -0.053 0.000 0.980 2 S CB 0.619 63.827 63.200 0.013 0.000 1.017 2 S HN -0.238 8.074 8.310 0.004 0.000 0.577 3 Q N 0.680 120.204 119.800 -0.461 0.000 2.310 3 Q HA 0.296 4.398 4.340 -0.396 0.000 0.270 3 Q C -1.130 174.540 176.000 -0.549 0.000 1.025 3 Q CA -0.807 54.578 55.803 -0.697 0.000 0.772 3 Q CB 2.842 30.749 28.738 -1.385 0.000 1.253 3 Q HN -0.030 7.952 8.270 -0.480 0.000 0.450 4 Q N 3.304 122.944 119.800 -0.267 0.000 2.259 4 Q HA 0.468 5.034 4.340 0.079 -0.179 0.246 4 Q C -0.852 175.058 176.000 -0.151 0.000 0.920 4 Q CA -0.718 55.019 55.803 -0.111 0.000 0.895 4 Q CB 1.364 29.991 28.738 -0.185 0.000 1.220 4 Q HN 0.302 8.420 8.270 -0.253 0.000 0.439 5 I N 1.605 122.180 120.570 0.009 0.000 2.608 5 I HA 0.252 4.419 4.170 -0.004 0.000 0.295 5 I C -1.681 174.473 176.117 0.061 0.000 1.049 5 I CA -2.132 59.208 61.300 0.066 0.000 1.063 5 I CB 2.963 41.150 38.000 0.311 0.000 1.248 5 I HN 1.052 9.260 8.210 0.170 0.104 0.424 6 Y N 5.295 125.693 120.300 0.163 0.000 2.341 6 Y HA 0.079 4.728 4.550 0.166 0.000 0.340 6 Y C -0.161 175.812 175.900 0.121 0.000 0.997 6 Y CA -0.543 57.635 58.100 0.128 0.000 1.149 6 Y CB 0.615 39.107 38.460 0.054 0.000 1.171 6 Y HN 0.379 8.751 8.280 0.153 0.000 0.494 7 G N 2.989 111.980 108.800 0.317 0.000 2.714 7 G HA2 0.340 4.385 3.960 0.142 0.000 0.292 7 G HA3 0.340 4.407 3.960 0.179 0.000 0.292 7 G C -2.656 172.328 174.900 0.140 0.000 1.308 7 G CA -1.780 43.433 45.100 0.188 0.000 0.964 7 G HN 0.735 9.257 8.290 0.387 0.000 0.484 8 V N -6.099 113.861 119.914 0.078 0.000 2.932 8 V HA 0.484 4.820 4.120 0.042 -0.192 0.307 8 V C -1.170 174.915 176.094 -0.014 0.000 1.147 8 V CA -3.392 58.930 62.300 0.037 0.000 0.951 8 V CB 3.332 35.175 31.823 0.033 0.000 1.031 8 V HN -0.161 8.067 8.190 0.063 0.000 0.426 9 K N 4.421 124.757 120.400 -0.107 0.000 2.550 9 K HA -0.356 3.877 4.320 -0.265 -0.072 0.280 9 K C 0.041 176.478 176.600 -0.270 0.000 0.987 9 K CA 1.625 57.709 56.287 -0.338 0.000 1.048 9 K CB -0.279 31.855 32.500 -0.609 0.000 0.879 9 K HN 0.183 8.382 8.250 -0.086 0.000 0.491 10 Y N -4.701 115.634 120.300 0.060 0.000 4.409 10 Y HA -0.376 4.486 4.550 0.066 -0.272 0.228 10 Y C 0.092 176.023 175.900 0.052 0.000 1.108 10 Y CA 0.985 59.119 58.100 0.057 0.000 1.955 10 Y CB -2.980 35.508 38.460 0.046 0.000 1.615 10 Y HN 0.043 8.204 8.280 -0.198 0.000 0.665 11 G N -3.352 105.522 108.800 0.123 0.000 3.016 11 G HA2 0.174 4.182 3.960 0.080 0.000 0.270 11 G HA3 0.174 4.215 3.960 0.041 -0.056 0.270 11 G C -2.787 172.100 174.900 -0.022 0.000 1.352 11 G CA -1.788 43.349 45.100 0.061 0.000 1.060 11 G HN -0.236 8.055 8.290 0.074 0.044 0.538 12 N N -1.329 117.301 118.700 -0.117 0.000 2.328 12 N HA 0.512 5.142 4.740 -0.390 -0.124 0.299 12 N C -1.182 174.172 175.510 -0.260 0.000 1.179 12 N CA -1.144 51.705 53.050 -0.334 0.000 0.793 12 N CB 3.815 41.965 38.487 -0.562 0.000 1.366 12 N HN -0.261 8.075 8.380 -0.072 0.000 0.493 13 V N -2.189 117.499 119.914 -0.376 0.000 3.147 13 V HA 0.305 4.298 4.120 -0.210 0.000 0.299 13 V C -2.230 173.512 176.094 -0.588 0.000 1.302 13 V CA -1.479 60.627 62.300 -0.323 0.000 1.015 13 V CB 3.139 34.869 31.823 -0.156 0.000 1.086 13 V HN 0.281 8.156 8.190 -0.524 0.000 0.437 14 T N 1.848 116.090 114.554 -0.520 0.000 2.876 14 T HA 0.561 4.503 4.350 -0.970 -0.173 0.289 14 T C -0.536 173.831 174.700 -0.556 0.000 1.014 14 T CA -0.656 61.010 62.100 -0.724 0.000 0.986 14 T CB 3.051 71.569 68.868 -0.584 0.000 1.021 14 T HN -0.062 8.003 8.240 -0.292 0.000 0.458 15 F N 4.431 124.062 119.950 -0.532 0.000 2.307 15 F HA 0.236 4.687 4.527 -0.127 0.000 0.369 15 F C -0.825 174.698 175.800 -0.461 0.000 1.076 15 F CA -2.982 54.754 58.000 -0.440 0.000 1.149 15 F CB -0.706 37.957 39.000 -0.561 0.000 1.410 15 F HN 1.150 8.757 8.300 -0.944 0.127 0.481 16 H N 4.308 123.389 119.070 0.020 0.000 2.790 16 H HA -0.074 4.475 4.556 -0.012 0.000 0.358 16 H C -1.006 174.248 175.328 -0.123 0.000 1.103 16 H CA 0.787 56.840 56.048 0.007 0.000 1.426 16 H CB 0.895 30.741 29.762 0.140 0.000 1.424 16 H HN 0.254 8.547 8.280 0.022 0.000 0.599 17 V N 3.445 123.425 119.914 0.110 0.000 2.444 17 V HA 0.343 4.445 4.120 -0.030 0.000 0.294 17 V C -1.243 174.897 176.094 0.077 0.000 1.022 17 V CA -4.030 58.293 62.300 0.038 0.000 0.850 17 V CB 2.242 34.081 31.823 0.026 0.000 0.992 17 V HN 0.323 8.613 8.190 0.167 0.000 0.426 18 P HA 0.081 4.542 4.420 0.068 0.000 0.231 18 P C -1.460 175.862 177.300 0.037 0.000 1.756 18 P CA 0.274 63.416 63.100 0.070 0.000 0.990 18 P CB -1.624 30.128 31.700 0.087 0.000 1.973 19 S N 1.754 117.471 115.700 0.028 0.000 2.279 19 S HA 0.208 4.685 4.470 0.011 0.000 0.176 19 S C -0.022 174.585 174.600 0.012 0.000 1.554 19 S CA -2.159 56.049 58.200 0.013 0.000 1.242 19 S CB 0.584 63.785 63.200 0.002 0.000 1.163 19 S HN 0.118 8.384 8.310 0.036 0.065 0.449 20 N N 3.256 121.963 118.700 0.011 0.000 2.205 20 N HA -0.345 4.399 4.740 0.007 0.000 0.186 20 N C 0.363 175.876 175.510 0.004 0.000 1.015 20 N CA 2.028 55.082 53.050 0.007 0.000 0.862 20 N CB -0.036 38.455 38.487 0.006 0.000 0.986 20 N HN 0.268 8.656 8.380 0.012 0.000 0.429 21 Q N 0.763 120.566 119.800 0.003 0.000 2.337 21 Q HA 0.260 4.601 4.340 0.002 0.000 0.270 21 Q C -2.172 173.829 176.000 0.001 0.000 1.002 21 Q CA -1.385 54.419 55.803 0.002 0.000 0.888 21 Q CB 0.258 28.996 28.738 0.001 0.000 1.222 21 Q HN -0.103 8.143 8.270 0.004 0.026 0.400 22 P HA -0.114 4.464 4.420 -0.001 -0.159 0.258 22 P C -0.839 176.462 177.300 0.003 0.000 1.187 22 P CA 0.330 63.431 63.100 0.001 0.000 0.767 22 P CB 0.104 31.805 31.700 0.002 0.000 0.770 23 L N 5.780 127.005 121.223 0.003 0.000 2.283 23 L HA 0.048 4.391 4.340 0.004 0.000 0.287 23 L C 0.167 177.046 176.870 0.015 0.000 1.073 23 L CA -0.264 54.580 54.840 0.007 0.000 0.822 23 L CB -0.309 41.754 42.059 0.008 0.000 1.186 23 L HN -0.362 7.868 8.230 0.001 0.000 0.436 24 K N 2.885 123.295 120.400 0.017 0.000 2.243 24 K HA -0.107 4.229 4.320 0.027 0.000 0.201 24 K C -0.728 175.897 176.600 0.040 0.000 1.051 24 K CA 1.051 57.353 56.287 0.026 0.000 0.970 24 K CB 1.010 33.522 32.500 0.021 0.000 0.755 24 K HN 0.194 8.452 8.250 0.012 0.000 0.465 25 E N -2.079 118.143 120.200 0.036 0.000 2.216 25 E HA 0.468 5.104 4.350 0.070 -0.245 0.260 25 E C -2.178 174.448 176.600 0.044 0.000 0.880 25 E CA -1.281 55.148 56.400 0.048 0.000 0.765 25 E CB 2.440 32.161 29.700 0.034 0.000 1.174 25 E HN -0.347 8.027 8.360 0.024 0.000 0.417 26 V N 4.891 124.857 119.914 0.086 0.000 2.569 26 V HA 0.279 4.516 4.120 -0.007 -0.121 0.301 26 V C -2.836 173.347 176.094 0.148 0.000 1.044 26 V CA -1.616 60.730 62.300 0.076 0.000 0.874 26 V CB 3.849 35.745 31.823 0.122 0.000 1.002 26 V HN 0.149 8.310 8.190 0.125 0.104 0.424 27 L N 9.464 130.714 121.223 0.044 0.000 2.342 27 L HA 0.651 5.312 4.340 0.263 -0.163 0.276 27 L C -2.485 174.408 176.870 0.039 0.000 0.997 27 L CA -1.820 53.094 54.840 0.124 0.000 0.838 27 L CB 2.660 44.772 42.059 0.087 0.000 1.224 27 L HN 0.917 9.106 8.230 -0.068 0.000 0.416 28 W N 8.073 129.456 121.300 0.138 0.000 2.365 28 W HA 0.132 4.846 4.660 0.091 0.000 0.316 28 W C -1.375 175.214 176.519 0.117 0.000 1.164 28 W CA -0.150 57.268 57.345 0.122 0.000 1.204 28 W CB 2.112 31.656 29.460 0.139 0.000 1.213 28 W HN 1.243 9.633 8.180 0.543 0.116 0.539 29 K N 2.108 122.676 120.400 0.280 0.000 2.395 29 K HA 0.373 4.859 4.320 0.151 -0.075 0.247 29 K C -1.968 174.690 176.600 0.096 0.000 0.973 29 K CA -1.397 54.977 56.287 0.145 0.000 0.828 29 K CB 4.948 37.461 32.500 0.022 0.000 1.272 29 K HN 0.954 9.228 8.250 0.236 0.118 0.439 30 K N 2.778 123.151 120.400 -0.046 0.000 2.668 30 K HA 0.373 4.395 4.320 -0.497 0.000 0.246 30 K C -1.065 175.402 176.600 -0.222 0.000 0.976 30 K CA -0.786 55.304 56.287 -0.327 0.000 0.902 30 K CB 2.345 34.565 32.500 -0.466 0.000 1.172 30 K HN 0.650 8.898 8.250 -0.003 0.000 0.452 31 Q N 6.438 126.098 119.800 -0.233 0.000 1.339 31 Q HA -0.439 3.801 4.340 -0.166 0.000 0.320 31 Q C -1.678 174.259 176.000 -0.105 0.000 0.961 31 Q CA 2.199 57.905 55.803 -0.161 0.000 0.777 31 Q CB -0.786 27.864 28.738 -0.145 0.000 3.941 31 Q HN 0.019 8.125 8.270 -0.274 0.000 0.536 32 K N 2.725 123.077 120.400 -0.080 0.000 2.596 32 K HA 0.050 4.329 4.320 -0.068 0.000 0.211 32 K C -1.085 175.479 176.600 -0.060 0.000 1.046 32 K CA -0.336 55.912 56.287 -0.065 0.000 1.202 32 K CB -0.532 31.935 32.500 -0.054 0.000 0.925 32 K HN 0.135 8.338 8.250 -0.078 0.000 0.486 33 D N -0.106 120.261 120.400 -0.054 0.000 2.645 33 D HA 0.187 4.785 4.640 -0.070 0.000 0.228 33 D C -1.808 174.478 176.300 -0.024 0.000 1.148 33 D CA -0.554 53.423 54.000 -0.039 0.000 0.860 33 D CB 4.349 45.154 40.800 0.009 0.000 1.548 33 D HN -0.553 7.677 8.370 -0.060 0.103 0.460 34 K N 0.753 121.104 120.400 -0.082 0.000 2.144 34 K HA -0.030 4.292 4.320 0.004 0.000 0.270 34 K C -0.552 176.176 176.600 0.213 0.000 1.005 34 K CA 0.243 56.493 56.287 -0.061 0.000 0.932 34 K CB 0.742 32.942 32.500 -0.501 0.000 1.021 34 K HN 0.240 8.397 8.250 -0.154 0.000 0.462 35 V N -0.234 119.868 119.914 0.314 0.000 2.635 35 V HA 0.023 4.363 4.120 0.367 0.000 0.233 35 V C -0.462 175.855 176.094 0.372 0.000 1.097 35 V CA 0.638 63.111 62.300 0.288 0.000 1.134 35 V CB 1.490 33.360 31.823 0.078 0.000 0.841 35 V HN 0.640 8.899 8.190 0.281 0.100 0.496 36 A N -4.838 118.215 122.820 0.388 0.000 2.527 36 A HA 0.530 4.961 4.320 0.013 -0.104 0.293 36 A C -2.528 175.288 177.584 0.387 0.000 1.117 36 A CA -1.721 50.482 52.037 0.276 0.000 0.723 36 A CB 3.455 22.696 19.000 0.402 0.000 1.313 36 A HN -0.582 7.834 8.150 0.443 0.000 0.411 37 E N -0.695 119.597 120.200 0.153 0.000 2.321 37 E HA 0.892 5.643 4.350 0.324 -0.206 0.278 37 E C -2.484 174.232 176.600 0.194 0.000 0.902 37 E CA -1.014 55.523 56.400 0.229 0.000 0.758 37 E CB 4.976 34.831 29.700 0.258 0.000 1.213 37 E HN 0.525 8.733 8.360 -0.254 0.000 0.426 38 L N 4.395 125.782 121.223 0.274 0.000 2.362 38 L HA 0.720 5.391 4.340 0.268 -0.170 0.271 38 L C -2.184 174.771 176.870 0.142 0.000 1.002 38 L CA -1.738 53.260 54.840 0.263 0.000 0.818 38 L CB 4.425 46.666 42.059 0.303 0.000 1.298 38 L HN 0.812 9.080 8.230 0.250 0.112 0.420 39 E N 3.916 124.180 120.200 0.107 0.000 2.451 39 E HA 0.220 4.774 4.350 0.066 -0.165 0.295 39 E C -1.004 175.629 176.600 0.055 0.000 0.966 39 E CA -0.696 55.746 56.400 0.070 0.000 0.808 39 E CB 2.376 32.112 29.700 0.059 0.000 1.242 39 E HN 0.419 8.848 8.360 0.116 0.000 0.412 40 N N 6.372 125.098 118.700 0.044 0.000 2.727 40 N HA -0.300 4.458 4.740 0.030 0.000 0.251 40 N C 0.056 175.589 175.510 0.040 0.000 1.040 40 N CA 0.803 53.874 53.050 0.035 0.000 0.712 40 N CB -0.777 37.727 38.487 0.028 0.000 0.912 40 N HN 0.785 9.191 8.380 0.042 0.000 0.545 41 S N -8.522 107.205 115.700 0.046 0.000 3.477 41 S HA -0.474 4.027 4.470 0.051 0.000 0.357 41 S C -1.466 173.172 174.600 0.065 0.000 1.083 41 S CA 1.899 60.128 58.200 0.049 0.000 1.042 41 S CB -0.600 62.621 63.200 0.034 0.000 0.911 41 S HN 0.367 8.704 8.310 0.045 0.000 0.490 42 E N -0.152 120.096 120.200 0.079 0.000 2.279 42 E HA 0.197 4.598 4.350 0.085 0.000 0.252 42 E C -2.166 174.510 176.600 0.127 0.000 0.894 42 E CA -1.323 55.126 56.400 0.081 0.000 0.785 42 E CB 2.063 31.785 29.700 0.038 0.000 1.237 42 E HN -0.886 7.378 8.360 0.079 0.143 0.418 43 F N 7.095 127.040 119.950 -0.010 0.000 2.399 43 F HA 0.548 5.220 4.527 -0.010 -0.152 0.328 43 F C -0.717 175.054 175.800 -0.048 0.000 1.084 43 F CA -1.194 56.795 58.000 -0.017 0.000 1.053 43 F CB 2.517 41.512 39.000 -0.008 0.000 1.209 43 F HN 0.330 8.774 8.300 0.240 0.000 0.502 44 R N 3.739 123.527 120.500 -1.187 0.000 2.644 44 R HA 0.119 3.964 4.340 -0.825 0.000 0.257 44 R C -2.563 173.066 176.300 -1.120 0.000 1.082 44 R CA -0.606 54.913 56.100 -0.967 0.000 0.927 44 R CB 3.621 33.601 30.300 -0.533 0.000 1.258 44 R HN 0.174 7.544 8.270 -1.500 0.000 0.459 45 A N 2.640 124.981 122.820 -0.798 0.000 2.299 45 A HA 0.587 4.675 4.320 -0.524 -0.083 0.332 45 A C -1.664 175.631 177.584 -0.482 0.000 1.131 45 A CA -1.114 50.616 52.037 -0.513 0.000 0.844 45 A CB 2.443 21.357 19.000 -0.145 0.000 1.251 45 A HN 0.107 7.894 8.150 -0.605 0.000 0.486 46 F N -0.862 119.122 119.950 0.055 0.000 2.440 46 F HA 0.373 4.921 4.527 0.034 0.000 0.328 46 F C 0.243 176.124 175.800 0.135 0.000 1.070 46 F CA -0.759 57.288 58.000 0.078 0.000 1.011 46 F CB 2.061 41.109 39.000 0.081 0.000 1.226 46 F HN 0.432 8.884 8.300 0.254 0.000 0.491 47 S N -0.637 115.226 115.700 0.271 0.000 3.330 47 S HA -0.395 4.144 4.470 0.115 0.000 0.630 47 S C -0.256 174.410 174.600 0.109 0.000 2.776 47 S CA 1.230 59.524 58.200 0.157 0.000 3.494 47 S CB -0.308 62.978 63.200 0.144 0.000 0.291 47 S HN 0.294 8.772 8.310 0.280 0.000 1.451 48 S N 1.161 116.887 115.700 0.044 0.000 2.677 48 S HA 0.075 4.571 4.470 0.044 0.000 0.246 48 S C -0.922 173.709 174.600 0.053 0.000 1.005 48 S CA 0.273 58.486 58.200 0.022 0.000 1.062 48 S CB -0.189 62.994 63.200 -0.028 0.000 0.778 48 S HN 0.165 8.474 8.310 -0.001 0.000 0.461 49 F N 2.087 122.087 119.950 0.084 0.000 2.446 49 F HA 0.026 4.622 4.527 0.115 0.000 0.292 49 F C 1.862 177.712 175.800 0.084 0.000 1.096 49 F CA 0.470 58.534 58.000 0.107 0.000 1.438 49 F CB 0.825 39.917 39.000 0.152 0.000 1.107 49 F HN -0.646 7.709 8.300 0.275 0.110 0.546 50 K N 0.441 120.981 120.400 0.233 0.000 2.160 50 K HA -0.367 4.010 4.320 0.095 0.000 0.206 50 K C 1.879 178.552 176.600 0.121 0.000 1.047 50 K CA 3.303 59.654 56.287 0.106 0.000 0.930 50 K CB -1.019 31.476 32.500 -0.009 0.000 0.720 50 K HN -0.314 8.058 8.250 0.204 0.000 0.450 51 N N -3.455 115.312 118.700 0.112 0.000 2.398 51 N HA -0.053 4.709 4.740 0.038 0.000 0.188 51 N C 0.133 175.703 175.510 0.101 0.000 1.122 51 N CA 1.203 54.295 53.050 0.070 0.000 0.866 51 N CB 0.179 38.690 38.487 0.040 0.000 0.970 51 N HN 0.141 8.572 8.380 0.120 0.021 0.462 52 R N -2.478 118.150 120.500 0.213 0.000 2.629 52 R HA 0.365 4.845 4.340 0.233 0.000 0.408 52 R C -2.076 174.453 176.300 0.382 0.000 1.057 52 R CA -1.305 54.972 56.100 0.294 0.000 1.119 52 R CB 0.596 31.082 30.300 0.310 0.000 1.403 52 R HN 0.170 8.377 8.270 0.265 0.222 0.576 53 V N -4.278 115.820 119.914 0.307 0.000 3.040 53 V HA 0.433 4.773 4.120 0.199 -0.100 0.312 53 V C -1.503 174.779 176.094 0.314 0.000 1.115 53 V CA -2.786 59.661 62.300 0.246 0.000 0.998 53 V CB 3.393 35.305 31.823 0.147 0.000 1.042 53 V HN -0.866 7.476 8.190 0.252 0.000 0.433 54 Y N 3.693 124.014 120.300 0.035 0.000 2.520 54 Y HA 0.199 4.741 4.550 -0.012 0.000 0.339 54 Y C -1.983 173.753 175.900 -0.274 0.000 1.113 54 Y CA -1.984 56.093 58.100 -0.037 0.000 1.255 54 Y CB 1.764 40.303 38.460 0.132 0.000 1.099 54 Y HN 0.241 8.475 8.280 0.065 0.084 0.628 55 L N 5.705 126.542 121.223 -0.643 0.000 2.410 55 L HA 0.054 4.060 4.340 -0.751 -0.117 0.273 55 L C -0.534 175.772 176.870 -0.940 0.000 1.152 55 L CA 0.305 54.580 54.840 -0.942 0.000 0.855 55 L CB 1.074 42.269 42.059 -1.439 0.000 1.129 55 L HN -0.248 7.685 8.230 -0.495 0.000 0.463 56 D N 5.927 125.906 120.400 -0.701 0.000 2.362 56 D HA 0.063 4.310 4.640 -0.655 0.000 0.242 56 D C -1.056 175.037 176.300 -0.345 0.000 1.132 56 D CA 0.551 54.233 54.000 -0.530 0.000 0.907 56 D CB 2.021 42.606 40.800 -0.358 0.000 1.195 56 D HN 0.719 8.612 8.370 -0.599 0.118 0.429 57 T N 1.089 115.502 114.554 -0.235 0.000 3.221 57 T HA 0.157 4.427 4.350 -0.134 0.000 0.246 57 T C -0.593 174.061 174.700 -0.076 0.000 0.952 57 T CA 0.056 62.076 62.100 -0.133 0.000 0.994 57 T CB -0.713 68.099 68.868 -0.092 0.000 1.127 57 T HN 0.224 8.329 8.240 -0.226 0.000 0.549 58 K N 1.320 121.677 120.400 -0.072 0.000 2.834 58 K HA 0.165 4.469 4.320 -0.027 0.000 0.226 58 K C -0.698 175.890 176.600 -0.019 0.000 1.764 58 K CA 0.514 56.779 56.287 -0.037 0.000 1.093 58 K CB 0.936 33.415 32.500 -0.034 0.000 2.090 58 K HN -0.216 7.928 8.250 -0.097 0.048 0.450 59 S N -0.910 114.781 115.700 -0.014 0.000 2.557 59 S HA 0.240 4.829 4.470 0.009 -0.114 0.223 59 S C -0.027 174.591 174.600 0.030 0.000 0.969 59 S CA -0.032 58.175 58.200 0.011 0.000 0.927 59 S CB 0.709 63.926 63.200 0.029 0.000 0.806 59 S HN 0.230 8.523 8.310 -0.028 0.000 0.489 60 G N 0.512 109.324 108.800 0.019 0.000 2.184 60 G HA2 -0.341 3.656 3.960 0.063 0.000 0.264 60 G HA3 -0.341 3.693 3.960 0.123 0.000 0.264 60 G C -0.809 174.212 174.900 0.201 0.000 0.975 60 G CA 0.532 45.692 45.100 0.100 0.000 0.642 60 G HN 0.248 8.455 8.290 -0.023 0.070 0.536 61 S N 0.171 115.899 115.700 0.047 0.000 2.575 61 S HA -0.125 4.588 4.470 0.102 -0.181 0.295 61 S C -0.657 173.737 174.600 -0.344 0.000 1.267 61 S CA 0.673 58.842 58.200 -0.052 0.000 1.074 61 S CB 0.306 63.453 63.200 -0.090 0.000 0.829 61 S HN -0.436 7.804 8.310 0.009 0.075 0.497 62 L N 6.214 127.029 121.223 -0.680 0.000 2.309 62 L HA 0.291 4.124 4.340 -0.844 0.000 0.282 62 L C -1.981 174.262 176.870 -1.045 0.000 1.036 62 L CA -0.899 53.290 54.840 -1.086 0.000 0.806 62 L CB 3.215 44.047 42.059 -2.044 0.000 1.220 62 L HN -0.122 7.746 8.230 -0.603 0.000 0.429 63 T N 9.374 123.465 114.554 -0.771 0.000 2.864 63 T HA 0.459 4.451 4.350 -0.902 -0.183 0.310 63 T C -0.610 173.823 174.700 -0.445 0.000 1.040 63 T CA -0.354 61.360 62.100 -0.644 0.000 0.977 63 T CB 0.615 69.291 68.868 -0.320 0.000 0.976 63 T HN -0.029 7.715 8.240 -0.638 0.114 0.459 64 I N 5.261 125.453 120.570 -0.629 0.000 2.823 64 I HA -0.076 4.139 4.170 -0.099 -0.104 0.290 64 I C -1.317 174.667 176.117 -0.222 0.000 1.091 64 I CA 0.264 61.394 61.300 -0.283 0.000 1.365 64 I CB 1.302 39.155 38.000 -0.246 0.000 1.427 64 I HN 0.181 7.800 8.210 -0.985 0.000 0.583 65 Y N 1.804 122.120 120.300 0.028 0.000 2.512 65 Y HA 0.111 4.803 4.550 0.021 -0.129 0.348 65 Y C -0.517 175.444 175.900 0.102 0.000 0.990 65 Y CA -0.812 57.317 58.100 0.049 0.000 1.033 65 Y CB 3.910 42.395 38.460 0.041 0.000 1.259 65 Y HN 0.623 8.987 8.280 0.293 0.091 0.461 66 N N 1.054 119.904 118.700 0.250 0.000 2.537 66 N HA -0.372 4.514 4.740 0.244 0.000 0.286 66 N C -1.437 174.178 175.510 0.174 0.000 1.245 66 N CA 1.177 54.364 53.050 0.228 0.000 0.704 66 N CB -0.905 37.721 38.487 0.231 0.000 0.910 66 N HN 0.273 8.793 8.380 0.234 0.000 0.542 67 L N -0.301 120.989 121.223 0.111 0.000 2.456 67 L HA 0.137 4.765 4.340 0.145 -0.200 0.257 67 L C -0.129 176.743 176.870 0.004 0.000 1.162 67 L CA 0.135 55.026 54.840 0.086 0.000 0.808 67 L CB 1.444 43.547 42.059 0.073 0.000 1.136 67 L HN -0.571 7.717 8.230 0.095 0.000 0.466 68 T N -2.793 111.778 114.554 0.027 0.000 2.626 68 T HA 0.169 4.451 4.350 -0.113 0.000 0.279 68 T C -0.578 174.127 174.700 0.009 0.000 0.983 68 T CA -1.519 60.568 62.100 -0.022 0.000 1.059 68 T CB 2.244 71.116 68.868 0.007 0.000 1.396 68 T HN -0.073 8.362 8.240 0.090 -0.141 0.519 69 S N -1.354 114.348 115.700 0.003 0.000 2.461 69 S HA 0.028 4.517 4.470 0.033 0.000 0.228 69 S C 1.341 175.968 174.600 0.045 0.000 1.005 69 S CA 1.518 59.733 58.200 0.025 0.000 0.942 69 S CB -0.065 63.144 63.200 0.015 0.000 0.776 69 S HN 0.106 8.411 8.310 -0.009 0.000 0.514 70 S N 0.019 115.745 115.700 0.044 0.000 2.470 70 S HA -0.099 4.391 4.470 0.034 0.000 0.225 70 S C 0.473 175.131 174.600 0.096 0.000 1.006 70 S CA 1.301 59.529 58.200 0.046 0.000 0.934 70 S CB 0.153 63.364 63.200 0.019 0.000 0.778 70 S HN -0.108 8.186 8.310 0.034 0.036 0.517 71 D N -0.145 120.346 120.400 0.153 0.000 2.264 71 D HA -0.211 4.667 4.640 0.397 0.000 0.208 71 D C 0.351 176.825 176.300 0.290 0.000 0.966 71 D CA 2.599 56.776 54.000 0.294 0.000 0.864 71 D CB 0.200 41.176 40.800 0.294 0.000 0.933 71 D HN -0.784 7.515 8.370 0.117 0.142 0.499 72 E N -0.396 119.905 120.200 0.169 0.000 2.053 72 E HA -0.218 4.394 4.350 0.156 -0.169 0.297 72 E C -1.038 175.604 176.600 0.071 0.000 1.173 72 E CA 0.581 57.055 56.400 0.124 0.000 1.219 72 E CB -1.438 28.315 29.700 0.089 0.000 1.103 72 E HN -0.603 7.794 8.360 0.131 0.042 0.476 73 D N 1.539 121.982 120.400 0.072 0.000 2.596 73 D HA 0.142 4.657 4.640 -0.210 0.000 0.262 73 D C -1.912 174.149 176.300 -0.398 0.000 1.210 73 D CA -0.692 53.195 54.000 -0.189 0.000 0.873 73 D CB 3.972 44.632 40.800 -0.233 0.000 1.408 73 D HN -0.095 8.379 8.370 0.250 0.047 0.441 74 E N 0.322 120.028 120.200 -0.823 0.000 2.223 74 E HA -0.010 4.010 4.350 -0.740 -0.114 0.282 74 E C -1.160 175.233 176.600 -0.345 0.000 1.046 74 E CA 0.154 56.082 56.400 -0.786 0.000 0.857 74 E CB 0.519 29.624 29.700 -0.992 0.000 1.055 74 E HN 0.270 8.162 8.360 -0.780 0.000 0.409 75 Y N 5.797 125.945 120.300 -0.253 0.000 2.376 75 Y HA 0.249 4.862 4.550 -0.050 -0.093 0.325 75 Y C -0.175 175.699 175.900 -0.043 0.000 1.199 75 Y CA -1.233 56.821 58.100 -0.078 0.000 1.206 75 Y CB 2.116 40.570 38.460 -0.010 0.000 1.229 75 Y HN 0.718 9.114 8.280 0.194 0.000 0.480 76 E N -0.408 119.853 120.200 0.101 0.000 2.260 76 E HA 0.453 4.985 4.350 -0.058 -0.217 0.266 76 E C -1.368 175.141 176.600 -0.151 0.000 0.887 76 E CA -1.710 54.665 56.400 -0.042 0.000 0.777 76 E CB 3.126 32.787 29.700 -0.065 0.000 1.205 76 E HN 0.920 9.229 8.360 0.132 0.130 0.414 77 M N 6.192 125.530 119.600 -0.438 0.000 2.336 77 M HA 0.607 4.959 4.480 -0.525 -0.187 0.342 77 M C -1.278 174.771 176.300 -0.419 0.000 1.128 77 M CA -1.702 53.170 55.300 -0.712 0.000 1.016 77 M CB 3.350 34.894 32.600 -1.760 0.000 1.665 77 M HN 0.367 8.333 8.290 -0.432 0.065 0.445 78 E N 6.160 126.188 120.200 -0.288 0.000 2.166 78 E HA 0.453 4.705 4.350 -0.164 0.000 0.275 78 E C -1.317 175.195 176.600 -0.146 0.000 0.941 78 E CA -1.735 54.563 56.400 -0.170 0.000 0.784 78 E CB 2.606 32.248 29.700 -0.095 0.000 1.115 78 E HN 1.212 9.285 8.360 -0.268 0.126 0.399 79 S N 3.689 119.319 115.700 -0.117 0.000 2.546 79 S HA 0.568 5.106 4.470 -0.057 -0.102 0.272 79 S C -1.744 172.826 174.600 -0.050 0.000 1.140 79 S CA -3.119 55.033 58.200 -0.079 0.000 0.920 79 S CB 1.842 64.984 63.200 -0.097 0.000 1.083 79 S HN 0.436 8.678 8.310 -0.113 0.000 0.476 80 P HA -0.054 4.354 4.420 -0.020 0.000 0.215 80 P C -0.219 177.069 177.300 -0.019 0.000 1.153 80 P CA 1.953 65.041 63.100 -0.019 0.000 0.853 80 P CB 0.739 32.434 31.700 -0.008 0.000 0.788 81 N N -3.740 114.949 118.700 -0.019 0.000 2.142 81 N HA -0.181 4.552 4.740 -0.012 0.000 0.186 81 N C 0.022 175.519 175.510 -0.022 0.000 1.023 81 N CA 1.282 54.323 53.050 -0.016 0.000 0.852 81 N CB 0.092 38.571 38.487 -0.012 0.000 0.998 81 N HN -0.011 8.358 8.380 -0.018 0.000 0.424 82 I N -2.615 117.934 120.570 -0.035 0.000 2.872 82 I HA -0.172 3.978 4.170 -0.032 0.000 0.291 82 I C 0.200 176.297 176.117 -0.033 0.000 1.216 82 I CA 1.253 62.528 61.300 -0.041 0.000 1.424 82 I CB 0.694 38.650 38.000 -0.073 0.000 1.351 82 I HN -0.090 8.021 8.210 -0.042 0.073 0.592 83 T N 4.004 118.543 114.554 -0.025 0.000 2.857 83 T HA -0.103 4.236 4.350 -0.017 0.000 0.266 83 T C -0.332 174.353 174.700 -0.025 0.000 1.048 83 T CA 2.432 64.520 62.100 -0.019 0.000 1.139 83 T CB 0.217 69.079 68.868 -0.011 0.000 0.874 83 T HN 0.093 8.320 8.240 -0.022 0.000 0.455 84 D N -2.823 117.558 120.400 -0.032 0.000 2.880 84 D HA 0.174 4.793 4.640 -0.035 0.000 0.168 84 D C -0.855 175.408 176.300 -0.061 0.000 1.452 84 D CA 0.418 54.395 54.000 -0.038 0.000 1.553 84 D CB 1.933 42.718 40.800 -0.025 0.000 1.386 84 D HN -0.278 8.071 8.370 -0.034 0.000 0.208 85 S N -3.578 112.080 115.700 -0.069 0.000 2.595 85 S HA 0.219 4.702 4.470 -0.158 -0.108 0.270 85 S C -1.615 172.915 174.600 -0.116 0.000 1.145 85 S CA -0.218 57.911 58.200 -0.119 0.000 0.825 85 S CB 2.492 65.626 63.200 -0.110 0.000 1.107 85 S HN -0.466 7.817 8.310 -0.046 0.000 0.461 86 M N 2.284 121.746 119.600 -0.231 0.000 2.365 86 M HA 0.091 4.561 4.480 -0.018 0.000 0.350 86 M C -1.370 174.909 176.300 -0.035 0.000 1.274 86 M CA -1.365 53.819 55.300 -0.193 0.000 1.252 86 M CB 0.021 32.276 32.600 -0.575 0.000 1.297 86 M HN 0.534 8.543 8.290 -0.345 0.073 0.438 87 K N 8.068 128.545 120.400 0.128 0.000 2.180 87 K HA 0.260 4.868 4.320 0.072 -0.245 0.250 87 K C -1.245 175.522 176.600 0.278 0.000 1.135 87 K CA -0.848 55.518 56.287 0.133 0.000 1.037 87 K CB -0.825 31.707 32.500 0.052 0.000 1.624 87 K HN -0.142 8.185 8.250 0.129 0.000 0.382 88 F N 2.894 122.828 119.950 -0.027 0.000 2.415 88 F HA 0.231 4.919 4.527 0.025 -0.146 0.348 88 F C -0.748 175.000 175.800 -0.087 0.000 1.119 88 F CA -2.212 55.757 58.000 -0.051 0.000 1.069 88 F CB 2.173 41.092 39.000 -0.136 0.000 1.124 88 F HN -0.402 8.111 8.300 0.355 0.000 0.472 89 F N 5.219 125.147 119.950 -0.037 0.000 2.420 89 F HA 0.072 4.598 4.527 -0.001 0.000 0.352 89 F C -2.367 173.421 175.800 -0.019 0.000 1.108 89 F CA -1.333 56.655 58.000 -0.020 0.000 1.162 89 F CB 1.984 41.003 39.000 0.032 0.000 1.118 89 F HN 0.517 8.777 8.300 0.111 0.107 0.510 90 L N 6.590 128.011 121.223 0.330 0.000 2.307 90 L HA 0.443 5.083 4.340 0.292 -0.124 0.284 90 L C -1.990 175.010 176.870 0.217 0.000 1.023 90 L CA -1.354 53.651 54.840 0.275 0.000 0.810 90 L CB 2.742 44.933 42.059 0.219 0.000 1.231 90 L HN 0.075 8.436 8.230 0.217 0.000 0.423 91 Y N 5.660 126.107 120.300 0.245 0.000 2.331 91 Y HA 0.110 4.800 4.550 0.233 0.000 0.334 91 Y C -1.892 174.128 175.900 0.201 0.000 0.960 91 Y CA -1.256 56.969 58.100 0.209 0.000 1.130 91 Y CB 2.865 41.410 38.460 0.141 0.000 1.164 91 Y HN 0.580 9.128 8.280 0.446 0.000 0.458 92 V N 5.019 125.093 119.914 0.266 0.000 2.432 92 V HA 0.256 4.587 4.120 0.179 -0.103 0.275 92 V C -0.144 176.041 176.094 0.151 0.000 1.043 92 V CA -2.210 60.198 62.300 0.180 0.000 0.925 92 V CB 0.288 32.181 31.823 0.116 0.000 0.985 92 V HN 0.351 8.674 8.190 0.221 0.000 0.466 93 G N 7.097 115.964 108.800 0.112 0.000 2.788 93 G HA2 0.451 4.456 3.960 0.075 0.000 0.293 93 G HA3 0.451 4.453 3.960 0.070 0.000 0.293 93 G C -1.428 173.484 174.900 0.020 0.000 1.305 93 G CA -1.109 44.033 45.100 0.070 0.000 1.005 93 G HN -0.213 8.030 8.290 0.108 0.112 0.496 94 E N -0.959 119.247 120.200 0.011 0.000 2.140 94 E HA 0.027 4.366 4.350 -0.019 0.000 0.191 94 E C -0.412 176.194 176.600 0.010 0.000 0.973 94 E CA 1.984 58.385 56.400 0.001 0.000 0.829 94 E CB 0.661 30.366 29.700 0.008 0.000 0.781 94 E HN 0.474 8.844 8.360 0.016 0.000 0.466 95 S N 0.000 115.703 115.700 0.004 0.000 2.498 95 S HA 0.000 4.476 4.470 0.010 0.000 0.327 95 S CA 0.000 58.201 58.200 0.002 0.000 1.107 95 S CB 0.000 63.206 63.200 0.010 0.000 0.593 95 S HN 0.000 8.309 8.310 -0.001 0.000 0.517