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 2cym_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MEATKQPVVF NHSTHKSVKC GDCHHPVNGK EDYRKCGTAG DATA SEQUENCE CHDSMDKKDK SAKGYYHVMH DKNTKFKSCV GCHVEVAGAD AAKKKDLTGC DATA SEQUENCE KKSKCHE 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.484 177.584 -0.166 0.000 1.274 1 A CA 0.000 51.965 52.037 -0.120 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 P HA 0.405 4.825 4.420 -0.000 0.000 0.271 2 P C -0.853 176.301 177.300 -0.244 0.000 1.218 2 P CA 0.033 62.927 63.100 -0.342 0.000 0.780 2 P CB 0.735 32.018 31.700 -0.694 0.000 0.901 3 K N 0.487 120.767 120.400 -0.200 0.000 2.203 3 K HA 0.594 4.914 4.320 0.001 0.000 0.251 3 K C -0.482 176.013 176.600 -0.175 0.000 0.944 3 K CA -0.801 55.400 56.287 -0.144 0.000 0.829 3 K CB 2.602 35.041 32.500 -0.102 0.000 1.125 3 K HN 0.647 8.897 8.250 -0.000 0.000 0.430 4 A N 3.877 126.596 122.820 -0.168 0.000 2.409 4 A HA 0.374 4.695 4.320 0.001 0.000 0.262 4 A C -2.092 175.326 177.584 -0.276 0.000 1.113 4 A CA -1.027 50.821 52.037 -0.315 0.000 0.790 4 A CB -0.412 18.460 19.000 -0.214 0.000 1.046 4 A HN 0.383 8.533 8.150 -0.000 0.000 0.496 5 P HA 0.337 4.757 4.420 -0.000 0.000 0.272 5 P C 0.522 177.815 177.300 -0.011 0.000 1.254 5 P CA 0.108 63.148 63.100 -0.100 0.000 0.795 5 P CB 0.381 32.076 31.700 -0.009 0.000 1.022 6 A N 0.406 123.252 122.820 0.044 0.000 2.251 6 A HA 0.150 4.471 4.320 0.001 0.000 0.277 6 A C 0.443 178.110 177.584 0.138 0.000 1.313 6 A CA 0.140 52.219 52.037 0.069 0.000 0.813 6 A CB -0.599 18.430 19.000 0.049 0.000 1.210 6 A HN 0.525 8.675 8.150 -0.000 0.000 0.509 7 D N -1.868 118.593 120.400 0.101 0.000 2.478 7 D HA 0.451 5.092 4.640 0.001 0.000 0.269 7 D C 0.934 177.285 176.300 0.086 0.000 1.232 7 D CA 1.077 55.132 54.000 0.092 0.000 1.059 7 D CB 0.224 41.045 40.800 0.035 0.000 1.104 7 D HN 1.220 9.590 8.370 -0.000 0.000 0.566 8 G N 0.027 108.864 108.800 0.062 0.000 2.272 8 G HA2 -0.242 3.719 3.960 0.001 0.000 0.280 8 G HA3 -0.242 3.719 3.960 0.001 0.000 0.280 8 G C -0.158 174.800 174.900 0.097 0.000 1.067 8 G CA -0.042 45.095 45.100 0.063 0.000 0.902 8 G HN 0.286 8.576 8.290 -0.000 0.000 0.500 9 L N 0.116 121.427 121.223 0.147 0.000 2.313 9 L HA 0.376 4.716 4.340 0.001 0.000 0.282 9 L C 0.983 177.942 176.870 0.149 0.000 1.092 9 L CA -0.329 54.614 54.840 0.172 0.000 0.831 9 L CB 1.123 43.339 42.059 0.262 0.000 1.159 9 L HN 0.128 8.358 8.230 -0.000 0.000 0.442 10 K N 4.829 125.297 120.400 0.113 0.000 2.258 10 K HA 0.442 4.762 4.320 0.001 0.000 0.284 10 K C -0.763 175.902 176.600 0.108 0.000 1.051 10 K CA -0.428 55.920 56.287 0.102 0.000 0.923 10 K CB 0.778 33.326 32.500 0.080 0.000 1.046 10 K HN 0.568 8.818 8.250 -0.000 0.000 0.474 11 M N 4.788 124.459 119.600 0.118 0.000 2.061 11 M HA 0.144 4.625 4.480 0.001 0.000 0.346 11 M C -0.020 176.360 176.300 0.134 0.000 1.112 11 M CA 0.030 55.408 55.300 0.131 0.000 1.021 11 M CB 1.014 33.697 32.600 0.138 0.000 1.530 11 M HN 0.523 8.813 8.290 -0.000 0.000 0.437 12 E N 1.781 122.047 120.200 0.110 0.000 4.017 12 E HA 0.398 4.748 4.350 0.001 0.000 0.205 12 E C 0.188 176.820 176.600 0.053 0.000 1.054 12 E CA -0.340 56.115 56.400 0.091 0.000 1.398 12 E CB 0.514 30.257 29.700 0.071 0.000 1.164 12 E HN 0.718 9.078 8.360 -0.000 0.000 0.445 13 A N 0.938 123.775 122.820 0.029 0.000 2.119 13 A HA 0.042 4.363 4.320 0.001 0.000 0.216 13 A C 1.425 178.997 177.584 -0.020 0.000 1.152 13 A CA 1.330 53.318 52.037 -0.081 0.000 0.708 13 A CB -0.126 18.655 19.000 -0.366 0.000 0.805 13 A HN 0.528 8.678 8.150 -0.000 0.000 0.460 14 T N -3.675 110.925 114.554 0.077 0.000 2.883 14 T HA 0.425 4.776 4.350 0.001 0.000 0.284 14 T C 0.645 175.401 174.700 0.093 0.000 1.041 14 T CA -0.035 62.128 62.100 0.105 0.000 1.007 14 T CB 1.333 70.322 68.868 0.201 0.000 1.220 14 T HN 0.215 8.455 8.240 -0.000 0.000 0.552 15 K N -0.299 120.149 120.400 0.080 0.000 2.504 15 K HA 0.080 4.401 4.320 0.001 0.000 0.195 15 K C 0.573 177.216 176.600 0.072 0.000 1.036 15 K CA 0.723 57.046 56.287 0.061 0.000 0.984 15 K CB 0.053 32.575 32.500 0.037 0.000 0.788 15 K HN 0.436 8.686 8.250 -0.000 0.000 0.488 16 Q N 1.991 121.856 119.800 0.108 0.000 2.849 16 Q HA 0.281 4.622 4.340 0.001 0.000 0.289 16 Q C -2.520 173.623 176.000 0.238 0.000 1.012 16 Q CA -1.907 53.980 55.803 0.140 0.000 0.899 16 Q CB 1.252 30.016 28.738 0.043 0.000 1.235 16 Q HN 0.200 8.470 8.270 -0.000 0.000 0.457 17 P HA 0.065 4.485 4.420 -0.000 0.000 0.267 17 P C -0.278 177.119 177.300 0.163 0.000 1.200 17 P CA -0.029 63.169 63.100 0.163 0.000 0.772 17 P CB 0.928 32.698 31.700 0.116 0.000 0.855 18 V N 2.714 122.704 119.914 0.125 0.000 2.789 18 V HA 0.259 4.380 4.120 0.001 0.000 0.311 18 V C -0.016 176.126 176.094 0.081 0.000 1.073 18 V CA -0.868 61.472 62.300 0.067 0.000 0.921 18 V CB 2.547 34.372 31.823 0.004 0.000 1.009 18 V HN 0.217 8.407 8.190 -0.000 0.000 0.426 19 V N 4.315 124.267 119.914 0.063 0.000 2.364 19 V HA 0.366 4.486 4.120 0.001 0.000 0.272 19 V C -0.492 175.650 176.094 0.080 0.000 1.036 19 V CA -0.262 62.082 62.300 0.073 0.000 0.880 19 V CB 1.040 32.888 31.823 0.040 0.000 0.991 19 V HN 0.678 8.868 8.190 -0.000 0.000 0.460 20 F N 5.602 125.545 119.950 -0.012 0.000 2.410 20 F HA 0.530 5.058 4.527 0.000 0.000 0.349 20 F C 0.366 176.152 175.800 -0.024 0.000 1.117 20 F CA -0.373 57.593 58.000 -0.055 0.000 1.104 20 F CB 0.947 39.870 39.000 -0.128 0.000 1.122 20 F HN 0.428 8.728 8.300 -0.000 0.000 0.483 21 N N 4.972 123.147 118.700 -0.876 0.000 2.446 21 N HA 0.137 4.877 4.740 0.001 0.000 0.265 21 N C 0.198 175.366 175.510 -0.569 0.000 0.975 21 N CA -0.393 52.384 53.050 -0.455 0.000 0.928 21 N CB 1.110 39.442 38.487 -0.259 0.000 1.160 21 N HN 0.742 9.122 8.380 -0.000 0.000 0.495 22 H N 0.164 119.182 119.070 -0.085 0.000 2.462 22 H HA -0.084 4.472 4.556 0.001 0.000 0.292 22 H C 1.875 177.248 175.328 0.075 0.000 1.049 22 H CA 1.680 57.798 56.048 0.116 0.000 1.334 22 H CB 0.465 30.354 29.762 0.212 0.000 1.404 22 H HN 0.570 8.850 8.280 -0.000 0.000 0.544 23 S N -0.310 115.451 115.700 0.102 0.000 2.382 23 S HA -0.186 4.284 4.470 0.001 0.000 0.228 23 S C 2.094 176.692 174.600 -0.002 0.000 1.027 23 S CA 1.477 59.709 58.200 0.052 0.000 0.991 23 S CB -0.767 62.445 63.200 0.020 0.000 0.823 23 S HN 0.585 8.896 8.310 -0.000 0.000 0.469 24 T N -2.081 112.429 114.554 -0.073 0.000 3.129 24 T HA 0.188 4.539 4.350 0.001 0.000 0.251 24 T C 0.479 174.976 174.700 -0.338 0.000 1.117 24 T CA 0.315 62.298 62.100 -0.194 0.000 1.034 24 T CB -0.511 68.207 68.868 -0.250 0.000 0.968 24 T HN 0.620 8.860 8.240 -0.000 0.000 0.526 25 H N -0.379 118.655 119.070 -0.060 0.000 2.475 25 H HA 0.468 5.024 4.556 0.000 0.000 0.276 25 H C 1.487 176.854 175.328 0.066 0.000 1.126 25 H CA -0.400 55.658 56.048 0.016 0.000 1.023 25 H CB 0.504 30.315 29.762 0.082 0.000 1.669 25 H HN 0.199 8.479 8.280 -0.000 0.000 0.573 26 K N 0.359 120.826 120.400 0.112 0.000 2.362 26 K HA -0.078 4.242 4.320 0.001 0.000 0.200 26 K C 1.743 178.394 176.600 0.085 0.000 1.046 26 K CA 1.202 57.552 56.287 0.104 0.000 0.952 26 K CB 0.280 32.819 32.500 0.066 0.000 0.753 26 K HN 0.270 8.520 8.250 -0.000 0.000 0.466 27 S N -0.865 114.874 115.700 0.066 0.000 2.575 27 S HA 0.100 4.571 4.470 0.001 0.000 0.215 27 S C 0.300 174.945 174.600 0.074 0.000 0.966 27 S CA -0.647 57.585 58.200 0.053 0.000 0.911 27 S CB 0.247 63.460 63.200 0.021 0.000 0.780 27 S HN -0.133 8.177 8.310 -0.000 0.000 0.514 28 V N 2.064 122.046 119.914 0.113 0.000 2.483 28 V HA 0.496 4.617 4.120 0.001 0.000 0.295 28 V C -0.221 175.945 176.094 0.120 0.000 1.035 28 V CA -1.045 61.328 62.300 0.121 0.000 0.896 28 V CB 1.587 33.509 31.823 0.166 0.000 0.986 28 V HN 0.086 8.276 8.190 -0.000 0.000 0.447 29 K N 1.897 122.355 120.400 0.097 0.000 2.401 29 K HA 0.198 4.519 4.320 0.001 0.000 0.278 29 K C 0.979 177.646 176.600 0.111 0.000 1.018 29 K CA -0.387 55.958 56.287 0.097 0.000 0.981 29 K CB 0.298 32.844 32.500 0.076 0.000 0.933 29 K HN 0.848 9.098 8.250 -0.000 0.000 0.477 30 C N 1.224 120.618 119.300 0.157 0.000 2.391 30 C HA -0.151 4.310 4.460 0.001 0.000 0.276 30 C C 2.325 177.374 174.990 0.098 0.000 1.217 30 C CA 1.247 60.402 59.018 0.228 0.000 1.766 30 C CB -1.206 26.747 27.740 0.355 0.000 2.046 30 C HN 0.955 9.185 8.230 -0.000 0.000 0.475 31 G N 0.090 108.921 108.800 0.052 0.000 2.501 31 G HA2 -0.190 3.771 3.960 0.001 0.000 0.220 31 G HA3 -0.190 3.771 3.960 0.001 0.000 0.220 31 G C 1.141 175.999 174.900 -0.071 0.000 1.114 31 G CA 0.999 46.081 45.100 -0.030 0.000 0.757 31 G HN 0.554 8.844 8.290 -0.000 0.000 0.559 32 D N -0.780 119.601 120.400 -0.032 0.000 2.347 32 D HA 0.019 4.660 4.640 0.001 0.000 0.215 32 D C 1.938 178.169 176.300 -0.115 0.000 0.976 32 D CA 0.527 54.511 54.000 -0.026 0.000 0.884 32 D CB 0.294 41.108 40.800 0.022 0.000 0.915 32 D HN 0.387 8.757 8.370 -0.000 0.000 0.526 33 C N -1.130 118.038 119.300 -0.220 0.000 2.485 33 C HA 0.117 4.577 4.460 0.001 0.000 0.445 33 C C 1.067 175.756 174.990 -0.502 0.000 1.404 33 C CA -0.360 58.426 59.018 -0.387 0.000 2.577 33 C CB -0.255 27.156 27.740 -0.549 0.000 2.780 33 C HN 0.276 8.506 8.230 -0.000 0.000 0.574 34 H N 2.745 121.605 119.070 -0.350 0.000 2.970 34 H HA 0.182 4.738 4.556 0.001 0.000 0.226 34 H C 0.249 175.205 175.328 -0.621 0.000 1.909 34 H CA 0.270 55.943 56.048 -0.625 0.000 1.388 34 H CB -0.889 28.232 29.762 -1.069 0.000 1.773 34 H HN 0.736 9.016 8.280 -0.000 0.000 0.559 35 H N -0.393 118.411 119.070 -0.443 0.000 2.603 35 H HA 0.305 4.862 4.556 0.001 0.000 0.370 35 H C -2.677 172.405 175.328 -0.411 0.000 1.225 35 H CA -2.452 53.245 56.048 -0.585 0.000 1.410 35 H CB -0.069 28.924 29.762 -1.282 0.000 1.495 35 H HN 0.103 8.383 8.280 -0.000 0.000 0.602 36 P HA 0.105 4.525 4.420 -0.000 0.000 0.271 36 P C -0.971 176.352 177.300 0.039 0.000 1.220 36 P CA -0.114 62.955 63.100 -0.053 0.000 0.768 36 P CB 0.810 32.534 31.700 0.040 0.000 0.848 37 V N 4.281 124.190 119.914 -0.010 0.000 2.569 37 V HA 0.286 4.407 4.120 0.001 0.000 0.301 37 V C 0.147 176.255 176.094 0.024 0.000 1.044 37 V CA -0.712 61.603 62.300 0.025 0.000 0.874 37 V CB 1.340 33.147 31.823 -0.027 0.000 1.002 37 V HN 0.616 8.806 8.190 -0.000 0.000 0.424 38 N N 3.728 122.456 118.700 0.047 0.000 2.727 38 N HA -0.198 4.542 4.740 0.001 0.000 0.249 38 N C 1.096 176.626 175.510 0.034 0.000 1.048 38 N CA 1.511 54.583 53.050 0.037 0.000 0.714 38 N CB -0.771 37.730 38.487 0.023 0.000 0.959 38 N HN 1.658 10.038 8.380 -0.000 0.000 0.544 39 G N -0.331 108.497 108.800 0.046 0.000 2.160 39 G HA2 -0.330 3.630 3.960 0.001 0.000 0.251 39 G HA3 -0.330 3.630 3.960 0.001 0.000 0.251 39 G C -0.118 174.802 174.900 0.034 0.000 1.008 39 G CA 1.003 46.130 45.100 0.043 0.000 0.724 39 G HN 0.799 9.089 8.290 -0.000 0.000 0.514 40 K N 0.264 120.677 120.400 0.022 0.000 2.606 40 K HA 0.335 4.655 4.320 0.001 0.000 0.259 40 K C -0.160 176.433 176.600 -0.012 0.000 1.001 40 K CA -0.689 55.609 56.287 0.018 0.000 0.881 40 K CB 0.957 33.470 32.500 0.022 0.000 1.288 40 K HN 0.204 8.454 8.250 -0.000 0.000 0.452 41 E N 2.634 122.827 120.200 -0.012 0.000 2.652 41 E HA -0.130 4.221 4.350 0.001 0.000 0.255 41 E C -0.619 175.891 176.600 -0.151 0.000 0.952 41 E CA 0.724 57.053 56.400 -0.120 0.000 0.947 41 E CB 0.488 30.157 29.700 -0.053 0.000 0.912 41 E HN 0.343 8.703 8.360 -0.000 0.000 0.489 42 D N 2.531 122.739 120.400 -0.320 0.000 2.280 42 D HA 0.078 4.719 4.640 0.001 0.000 0.236 42 D C -0.645 175.438 176.300 -0.361 0.000 1.082 42 D CA -0.382 53.477 54.000 -0.235 0.000 0.834 42 D CB 0.611 41.270 40.800 -0.236 0.000 1.100 42 D HN 0.426 8.796 8.370 -0.000 0.000 0.486 43 Y N 2.589 122.818 120.300 -0.118 0.000 2.658 43 Y HA 0.129 4.680 4.550 0.001 0.000 0.276 43 Y C 1.060 176.898 175.900 -0.104 0.000 1.167 43 Y CA -0.534 57.456 58.100 -0.182 0.000 1.230 43 Y CB 0.184 38.463 38.460 -0.301 0.000 1.144 43 Y HN 0.200 8.480 8.280 -0.000 0.000 0.529 44 R N -0.293 120.225 120.500 0.030 0.000 2.549 44 R HA 0.413 4.754 4.340 0.001 0.000 0.267 44 R C -0.350 175.977 176.300 0.045 0.000 1.045 44 R CA -1.025 55.094 56.100 0.032 0.000 1.115 44 R CB 0.901 31.208 30.300 0.012 0.000 1.121 44 R HN -0.001 8.269 8.270 -0.000 0.000 0.543 45 K N 0.425 120.856 120.400 0.052 0.000 2.524 45 K HA -0.046 4.275 4.320 0.001 0.000 0.279 45 K C 1.014 177.667 176.600 0.088 0.000 0.993 45 K CA -0.265 56.066 56.287 0.072 0.000 1.030 45 K CB 0.315 32.853 32.500 0.064 0.000 0.891 45 K HN 0.621 8.871 8.250 -0.000 0.000 0.488 46 C N 2.076 121.452 119.300 0.128 0.000 2.401 46 C HA -0.136 4.324 4.460 0.001 0.000 0.276 46 C C 2.117 177.289 174.990 0.303 0.000 1.233 46 C CA 1.188 60.341 59.018 0.226 0.000 1.753 46 C CB -1.026 26.833 27.740 0.197 0.000 2.029 46 C HN 1.028 9.258 8.230 -0.000 0.000 0.478 47 G N -0.148 108.819 108.800 0.278 0.000 3.262 47 G HA2 0.198 4.158 3.960 0.001 0.000 0.228 47 G HA3 0.198 4.158 3.960 0.001 0.000 0.228 47 G C 0.404 175.336 174.900 0.053 0.000 1.197 47 G CA 0.137 45.343 45.100 0.177 0.000 0.819 47 G HN 0.479 8.769 8.290 -0.000 0.000 0.531 48 T N 1.480 116.061 114.554 0.045 0.000 2.903 48 T HA 0.395 4.745 4.350 0.001 0.000 0.314 48 T C 0.950 175.648 174.700 -0.004 0.000 1.078 48 T CA 0.160 62.266 62.100 0.010 0.000 1.114 48 T CB 0.995 69.864 68.868 0.002 0.000 0.987 48 T HN 0.386 8.626 8.240 -0.000 0.000 0.548 49 A N 1.740 124.555 122.820 -0.008 0.000 2.537 49 A HA 0.463 4.783 4.320 0.001 0.000 0.260 49 A C 1.595 179.169 177.584 -0.016 0.000 1.082 49 A CA 0.322 52.353 52.037 -0.009 0.000 0.765 49 A CB -1.128 17.867 19.000 -0.008 0.000 1.019 49 A HN 1.539 9.689 8.150 -0.000 0.000 0.507 50 G N 0.875 109.664 108.800 -0.018 0.000 2.194 50 G HA2 -0.259 3.701 3.960 0.001 0.000 0.236 50 G HA3 -0.259 3.701 3.960 0.001 0.000 0.236 50 G C 0.505 175.368 174.900 -0.062 0.000 0.987 50 G CA 0.259 45.343 45.100 -0.027 0.000 0.635 50 G HN 1.058 9.348 8.290 -0.000 0.000 0.520 51 C N -0.283 118.960 119.300 -0.095 0.000 2.522 51 C HA 0.657 5.118 4.460 0.001 0.000 0.301 51 C C 0.871 175.721 174.990 -0.233 0.000 2.987 51 C CA -0.735 58.136 59.018 -0.246 0.000 1.903 51 C CB 0.102 27.720 27.740 -0.204 0.000 2.744 51 C HN 0.461 8.691 8.230 -0.000 0.000 0.376 52 H N 2.188 121.337 119.070 0.132 0.000 3.198 52 H HA 0.117 4.674 4.556 0.001 0.000 0.255 52 H C -0.219 175.225 175.328 0.194 0.000 1.729 52 H CA 0.387 56.545 56.048 0.183 0.000 1.495 52 H CB -0.699 29.197 29.762 0.224 0.000 1.807 52 H HN 0.662 8.942 8.280 -0.000 0.000 0.554 53 D N -0.767 119.733 120.400 0.167 0.000 2.398 53 D HA -0.051 4.589 4.640 0.001 0.000 0.210 53 D C 0.755 177.111 176.300 0.093 0.000 1.094 53 D CA -0.256 53.799 54.000 0.092 0.000 0.839 53 D CB 0.242 41.063 40.800 0.035 0.000 0.963 53 D HN 0.046 8.416 8.370 -0.000 0.000 0.506 54 S N 0.770 116.557 115.700 0.145 0.000 2.437 54 S HA 0.116 4.587 4.470 0.001 0.000 0.304 54 S C 0.888 175.577 174.600 0.149 0.000 1.167 54 S CA -0.423 57.850 58.200 0.123 0.000 1.106 54 S CB -0.169 63.105 63.200 0.123 0.000 1.099 54 S HN 0.109 8.419 8.310 -0.000 0.000 0.524 55 M N 2.848 122.505 119.600 0.094 0.000 2.568 55 M HA 0.147 4.627 4.480 0.001 0.000 0.226 55 M C 0.218 176.570 176.300 0.087 0.000 1.148 55 M CA 0.123 55.481 55.300 0.097 0.000 1.007 55 M CB -1.203 31.415 32.600 0.029 0.000 1.651 55 M HN 0.491 8.781 8.290 -0.000 0.000 0.488 56 D N 1.583 122.028 120.400 0.075 0.000 2.411 56 D HA 0.105 4.746 4.640 0.001 0.000 0.225 56 D C 1.117 177.441 176.300 0.040 0.000 1.156 56 D CA 0.017 54.038 54.000 0.036 0.000 0.874 56 D CB 0.907 41.720 40.800 0.022 0.000 1.034 56 D HN 0.304 8.674 8.370 -0.000 0.000 0.502 57 K N 2.245 122.638 120.400 -0.012 0.000 2.362 57 K HA -0.140 4.181 4.320 0.001 0.000 0.200 57 K C 0.576 177.080 176.600 -0.160 0.000 1.046 57 K CA 0.757 56.979 56.287 -0.108 0.000 0.952 57 K CB -0.083 32.210 32.500 -0.346 0.000 0.753 57 K HN 0.120 8.370 8.250 -0.000 0.000 0.466 58 K N 1.086 121.427 120.400 -0.099 0.000 3.127 58 K HA 0.202 4.523 4.320 0.001 0.000 0.236 58 K C -1.155 175.425 176.600 -0.034 0.000 1.271 58 K CA -0.575 55.665 56.287 -0.078 0.000 1.224 58 K CB 0.363 32.816 32.500 -0.078 0.000 1.482 58 K HN 0.022 8.272 8.250 -0.000 0.000 0.435 59 D N 1.129 121.524 120.400 -0.009 0.000 2.469 59 D HA 0.197 4.838 4.640 0.001 0.000 0.251 59 D C -0.404 175.874 176.300 -0.037 0.000 1.173 59 D CA -0.504 53.493 54.000 -0.006 0.000 0.882 59 D CB 1.138 41.955 40.800 0.027 0.000 1.129 59 D HN 0.218 8.588 8.370 -0.000 0.000 0.549 60 K N 1.556 121.886 120.400 -0.117 0.000 2.446 60 K HA 0.121 4.442 4.320 0.001 0.000 0.203 60 K C 0.714 176.993 176.600 -0.534 0.000 1.027 60 K CA -0.210 55.883 56.287 -0.324 0.000 1.166 60 K CB 0.397 32.794 32.500 -0.171 0.000 0.869 60 K HN 0.419 8.669 8.250 -0.000 0.000 0.504 61 S N -0.517 115.006 115.700 -0.296 0.000 2.707 61 S HA 0.371 4.841 4.470 0.001 0.000 0.276 61 S C 1.490 176.030 174.600 -0.100 0.000 1.179 61 S CA -0.172 57.915 58.200 -0.188 0.000 0.992 61 S CB 1.686 64.851 63.200 -0.058 0.000 1.030 61 S HN 0.150 8.460 8.310 -0.000 0.000 0.554 62 A N 1.439 124.294 122.820 0.059 0.000 2.009 62 A HA -0.165 4.155 4.320 0.001 0.000 0.222 62 A C 2.094 179.873 177.584 0.325 0.000 1.175 62 A CA 1.830 54.001 52.037 0.224 0.000 0.651 62 A CB -0.904 18.202 19.000 0.177 0.000 0.815 62 A HN 0.855 9.005 8.150 -0.000 0.000 0.459 63 K N -0.433 120.101 120.400 0.224 0.000 2.432 63 K HA -0.005 4.316 4.320 0.001 0.000 0.196 63 K C 1.002 177.784 176.600 0.304 0.000 1.038 63 K CA 0.423 56.864 56.287 0.256 0.000 0.986 63 K CB -0.267 32.311 32.500 0.130 0.000 0.782 63 K HN 0.457 8.707 8.250 -0.000 0.000 0.485 64 G N 0.326 109.286 108.800 0.267 0.000 2.361 64 G HA2 -0.091 3.870 3.960 0.001 0.000 0.260 64 G HA3 -0.091 3.870 3.960 0.001 0.000 0.260 64 G C 0.189 175.280 174.900 0.319 0.000 1.261 64 G CA -0.231 45.033 45.100 0.273 0.000 0.897 64 G HN 0.177 8.467 8.290 -0.000 0.000 0.499 65 Y N 3.272 123.695 120.300 0.205 0.000 2.220 65 Y HA -0.156 4.395 4.550 0.001 0.000 0.291 65 Y C 2.310 178.318 175.900 0.180 0.000 1.129 65 Y CA 1.774 59.972 58.100 0.165 0.000 1.161 65 Y CB -0.244 38.309 38.460 0.155 0.000 0.997 65 Y HN 0.678 8.958 8.280 -0.000 0.000 0.522 66 Y N 0.017 120.440 120.300 0.206 0.000 2.114 66 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 66 Y C 2.808 178.825 175.900 0.196 0.000 1.143 66 Y CA 2.381 60.595 58.100 0.191 0.000 1.135 66 Y CB -1.005 37.544 38.460 0.148 0.000 0.980 66 Y HN 0.384 8.664 8.280 -0.000 0.000 0.499 67 H N -0.003 119.197 119.070 0.217 0.000 2.289 67 H HA -0.213 4.343 4.556 0.000 0.000 0.294 67 H C 2.310 177.589 175.328 -0.082 0.000 1.095 67 H CA 3.190 59.295 56.048 0.096 0.000 1.256 67 H CB -0.916 28.907 29.762 0.101 0.000 1.359 67 H HN 0.270 8.550 8.280 -0.000 0.000 0.487 68 V N -1.220 118.511 119.914 -0.306 0.000 2.759 68 V HA -0.131 3.990 4.120 0.001 0.000 0.256 68 V C 1.806 177.603 176.094 -0.496 0.000 1.080 68 V CA 1.740 63.745 62.300 -0.492 0.000 1.101 68 V CB -0.430 31.048 31.823 -0.576 0.000 0.698 68 V HN 0.400 8.590 8.190 -0.000 0.000 0.477 69 M N 0.124 119.403 119.600 -0.535 0.000 2.501 69 M HA 0.203 4.683 4.480 0.001 0.000 0.261 69 M C 1.674 177.440 176.300 -0.889 0.000 1.129 69 M CA 1.312 56.178 55.300 -0.724 0.000 1.126 69 M CB -0.909 31.186 32.600 -0.841 0.000 1.359 69 M HN 0.589 8.879 8.290 -0.000 0.000 0.471 70 H N -1.196 117.589 119.070 -0.474 0.000 3.205 70 H HA 0.229 4.786 4.556 0.001 0.000 0.252 70 H C -0.167 175.015 175.328 -0.243 0.000 1.015 70 H CA -0.500 55.318 56.048 -0.383 0.000 1.192 70 H CB 0.440 29.860 29.762 -0.569 0.000 1.474 70 H HN 0.112 8.392 8.280 -0.000 0.000 0.484 71 D N 1.587 121.911 120.400 -0.127 0.000 2.362 71 D HA 0.108 4.748 4.640 0.001 0.000 0.242 71 D C 0.399 176.635 176.300 -0.107 0.000 1.132 71 D CA 0.113 54.069 54.000 -0.074 0.000 0.907 71 D CB 1.080 41.861 40.800 -0.032 0.000 1.195 71 D HN -0.025 8.345 8.370 -0.000 0.000 0.429 72 K N 1.267 121.642 120.400 -0.042 0.000 2.090 72 K HA 0.163 4.483 4.320 0.001 0.000 0.249 72 K C 0.040 176.621 176.600 -0.031 0.000 0.995 72 K CA -0.409 55.854 56.287 -0.040 0.000 0.914 72 K CB 0.583 33.076 32.500 -0.011 0.000 1.057 72 K HN 0.732 8.982 8.250 -0.000 0.000 0.462 73 N N -0.175 118.503 118.700 -0.038 0.000 2.586 73 N HA -0.204 4.536 4.740 0.001 0.000 0.282 73 N C -1.128 174.365 175.510 -0.029 0.000 1.171 73 N CA 0.615 53.646 53.050 -0.032 0.000 0.733 73 N CB -1.708 36.774 38.487 -0.009 0.000 0.910 73 N HN 0.576 8.956 8.380 -0.000 0.000 0.548 74 T N -2.761 111.744 114.554 -0.082 0.000 2.903 74 T HA 0.380 4.731 4.350 0.001 0.000 0.299 74 T C 0.862 175.458 174.700 -0.173 0.000 1.093 74 T CA -0.920 61.111 62.100 -0.113 0.000 1.002 74 T CB 2.679 71.427 68.868 -0.201 0.000 1.127 74 T HN 0.348 8.588 8.240 -0.000 0.000 0.488 75 K N 0.067 120.312 120.400 -0.259 0.000 2.097 75 K HA 0.066 4.387 4.320 0.001 0.000 0.205 75 K C -0.431 175.759 176.600 -0.683 0.000 1.050 75 K CA 1.025 57.015 56.287 -0.495 0.000 0.938 75 K CB -0.021 32.076 32.500 -0.671 0.000 0.718 75 K HN 0.542 8.792 8.250 -0.000 0.000 0.442 76 F N 0.986 120.833 119.950 -0.171 0.000 2.523 76 F HA 0.377 4.905 4.527 0.001 0.000 0.329 76 F C 0.041 175.735 175.800 -0.178 0.000 1.061 76 F CA -0.979 56.910 58.000 -0.184 0.000 0.967 76 F CB 1.214 40.038 39.000 -0.294 0.000 1.218 76 F HN -0.347 7.953 8.300 -0.000 0.000 0.480 77 K N 0.987 121.411 120.400 0.041 0.000 2.205 77 K HA 0.384 4.704 4.320 0.001 0.000 0.279 77 K C 0.071 176.594 176.600 -0.128 0.000 1.027 77 K CA -0.427 55.826 56.287 -0.055 0.000 0.932 77 K CB 1.251 33.733 32.500 -0.031 0.000 1.032 77 K HN 0.785 9.035 8.250 -0.000 0.000 0.466 78 S N 0.801 116.387 115.700 -0.190 0.000 2.634 78 S HA 0.036 4.507 4.470 0.001 0.000 0.261 78 S C 1.456 175.880 174.600 -0.293 0.000 1.271 78 S CA -0.800 57.232 58.200 -0.279 0.000 0.985 78 S CB 0.778 63.782 63.200 -0.327 0.000 0.968 78 S HN 0.729 9.039 8.310 -0.000 0.000 0.568 79 C N 0.376 119.441 119.300 -0.393 0.000 2.413 79 C HA -0.078 4.383 4.460 0.001 0.000 0.277 79 C C 2.806 177.470 174.990 -0.543 0.000 1.228 79 C CA 0.765 59.492 59.018 -0.485 0.000 1.731 79 C CB -1.735 25.692 27.740 -0.523 0.000 2.042 79 C HN 0.773 9.003 8.230 -0.000 0.000 0.468 80 V N 1.344 121.021 119.914 -0.394 0.000 2.358 80 V HA -0.068 4.052 4.120 0.001 0.000 0.246 80 V C 2.674 178.704 176.094 -0.107 0.000 1.047 80 V CA 2.341 64.513 62.300 -0.212 0.000 1.035 80 V CB -1.591 30.162 31.823 -0.118 0.000 0.658 80 V HN 0.679 8.869 8.190 -0.000 0.000 0.452 81 G N -1.108 107.618 108.800 -0.124 0.000 2.459 81 G HA2 -0.352 3.608 3.960 0.001 0.000 0.217 81 G HA3 -0.352 3.608 3.960 0.001 0.000 0.217 81 G C 1.931 176.813 174.900 -0.030 0.000 1.183 81 G CA 1.268 46.326 45.100 -0.070 0.000 0.776 81 G HN 0.557 8.847 8.290 -0.000 0.000 0.552 82 C N 0.059 119.334 119.300 -0.042 0.000 2.446 82 C HA 0.030 4.490 4.460 0.001 0.000 0.277 82 C C 2.504 177.571 174.990 0.128 0.000 1.275 82 C CA 1.346 60.384 59.018 0.032 0.000 1.727 82 C CB -1.423 26.338 27.740 0.037 0.000 2.010 82 C HN 0.613 8.843 8.230 -0.000 0.000 0.486 83 H N -0.517 118.542 119.070 -0.018 0.000 2.352 83 H HA -0.133 4.424 4.556 0.000 0.000 0.299 83 H C 2.313 177.632 175.328 -0.016 0.000 1.097 83 H CA 1.655 57.694 56.048 -0.015 0.000 1.311 83 H CB -0.020 29.731 29.762 -0.019 0.000 1.377 83 H HN 0.395 8.675 8.280 -0.000 0.000 0.504 84 V N 1.234 121.213 119.914 0.110 0.000 2.392 84 V HA -0.260 3.861 4.120 0.001 0.000 0.249 84 V C 1.994 178.108 176.094 0.033 0.000 1.059 84 V CA 1.924 64.256 62.300 0.053 0.000 1.051 84 V CB -0.377 31.465 31.823 0.032 0.000 0.658 84 V HN 0.486 8.676 8.190 -0.000 0.000 0.455 85 E N -0.565 119.656 120.200 0.035 0.000 2.107 85 E HA -0.139 4.212 4.350 0.001 0.000 0.191 85 E C 2.223 178.833 176.600 0.016 0.000 0.982 85 E CA 1.238 57.651 56.400 0.021 0.000 0.809 85 E CB -0.103 29.610 29.700 0.020 0.000 0.756 85 E HN 0.456 8.816 8.360 -0.000 0.000 0.459 86 V N 1.081 121.008 119.914 0.021 0.000 2.407 86 V HA -0.171 3.950 4.120 0.001 0.000 0.245 86 V C 2.228 178.307 176.094 -0.024 0.000 1.041 86 V CA 1.677 63.973 62.300 -0.008 0.000 1.040 86 V CB -0.397 31.412 31.823 -0.022 0.000 0.671 86 V HN 0.291 8.481 8.190 -0.000 0.000 0.455 87 A N -0.743 122.065 122.820 -0.021 0.000 1.969 87 A HA 0.249 4.570 4.320 0.001 0.000 0.218 87 A C 1.903 179.479 177.584 -0.015 0.000 1.169 87 A CA 1.646 53.668 52.037 -0.026 0.000 0.635 87 A CB -0.922 18.068 19.000 -0.018 0.000 0.810 87 A HN 0.971 9.121 8.150 -0.000 0.000 0.445 88 G N -1.255 107.542 108.800 -0.005 0.000 2.596 88 G HA2 -0.021 3.939 3.960 0.001 0.000 0.295 88 G HA3 -0.021 3.939 3.960 0.001 0.000 0.295 88 G C 1.032 175.931 174.900 -0.002 0.000 1.240 88 G CA 1.078 46.176 45.100 -0.003 0.000 0.985 88 G HN 1.618 9.908 8.290 -0.000 0.000 0.555 89 A N -0.238 122.580 122.820 -0.004 0.000 2.387 89 A HA 0.445 4.765 4.320 0.001 0.000 0.234 89 A C 0.854 178.435 177.584 -0.004 0.000 1.253 89 A CA 1.253 53.289 52.037 -0.002 0.000 0.894 89 A CB -0.033 18.966 19.000 -0.001 0.000 0.963 89 A HN 0.808 8.958 8.150 -0.000 0.000 0.508 90 D N 0.953 121.348 120.400 -0.008 0.000 2.382 90 D HA 0.282 4.923 4.640 0.001 0.000 0.259 90 D C 1.240 177.534 176.300 -0.010 0.000 1.224 90 D CA 0.626 54.620 54.000 -0.011 0.000 0.894 90 D CB 1.235 42.025 40.800 -0.017 0.000 1.127 90 D HN 0.162 8.532 8.370 -0.000 0.000 0.487 91 A N 4.211 127.027 122.820 -0.007 0.000 2.015 91 A HA -0.007 4.314 4.320 0.001 0.000 0.219 91 A C 2.071 179.651 177.584 -0.007 0.000 1.163 91 A CA 1.635 53.670 52.037 -0.004 0.000 0.646 91 A CB -0.284 18.715 19.000 -0.002 0.000 0.806 91 A HN 0.662 8.812 8.150 -0.000 0.000 0.448 92 A N -0.333 122.480 122.820 -0.012 0.000 1.872 92 A HA -0.050 4.271 4.320 0.001 0.000 0.214 92 A C 2.115 179.684 177.584 -0.025 0.000 1.187 92 A CA 1.423 53.450 52.037 -0.017 0.000 0.614 92 A CB -0.298 18.690 19.000 -0.019 0.000 0.826 92 A HN 0.348 8.498 8.150 -0.000 0.000 0.442 93 K N 0.010 120.392 120.400 -0.031 0.000 2.148 93 K HA -0.077 4.243 4.320 0.001 0.000 0.204 93 K C 1.924 178.501 176.600 -0.039 0.000 1.050 93 K CA 1.317 57.575 56.287 -0.048 0.000 0.942 93 K CB -0.175 32.294 32.500 -0.052 0.000 0.724 93 K HN 0.427 8.677 8.250 -0.000 0.000 0.446 94 K N 0.816 121.205 120.400 -0.018 0.000 2.097 94 K HA -0.098 4.222 4.320 0.001 0.000 0.205 94 K C 2.191 178.796 176.600 0.008 0.000 1.050 94 K CA 0.938 57.225 56.287 -0.000 0.000 0.938 94 K CB 0.076 32.580 32.500 0.006 0.000 0.718 94 K HN -0.066 8.184 8.250 -0.000 0.000 0.442 95 K N 1.178 121.580 120.400 0.003 0.000 2.001 95 K HA -0.147 4.174 4.320 0.001 0.000 0.208 95 K C 1.495 178.101 176.600 0.009 0.000 1.048 95 K CA 1.555 57.848 56.287 0.012 0.000 0.932 95 K CB -0.113 32.392 32.500 0.008 0.000 0.715 95 K HN 0.128 8.379 8.250 -0.000 0.000 0.437 96 D N 0.703 121.096 120.400 -0.012 0.000 2.097 96 D HA -0.139 4.501 4.640 0.001 0.000 0.195 96 D C 2.022 178.306 176.300 -0.026 0.000 0.989 96 D CA 1.161 55.147 54.000 -0.024 0.000 0.827 96 D CB 0.089 40.859 40.800 -0.051 0.000 0.966 96 D HN 0.213 8.583 8.370 -0.000 0.000 0.456 97 L N -0.138 121.058 121.223 -0.045 0.000 2.354 97 L HA 0.033 4.374 4.340 0.001 0.000 0.212 97 L C 2.195 179.149 176.870 0.141 0.000 1.091 97 L CA 0.982 55.798 54.840 -0.040 0.000 0.828 97 L CB 0.096 41.987 42.059 -0.280 0.000 0.973 97 L HN 0.045 8.275 8.230 -0.000 0.000 0.461 98 T N -3.727 110.879 114.554 0.088 0.000 3.003 98 T HA 0.210 4.561 4.350 0.001 0.000 0.261 98 T C 0.978 175.731 174.700 0.088 0.000 1.003 98 T CA 0.109 62.269 62.100 0.100 0.000 0.917 98 T CB 0.125 69.040 68.868 0.079 0.000 1.084 98 T HN 0.103 8.343 8.240 -0.000 0.000 0.522 99 G N 0.120 108.966 108.800 0.077 0.000 2.491 99 G HA2 0.334 4.295 3.960 0.001 0.000 0.242 99 G HA3 0.334 4.295 3.960 0.001 0.000 0.242 99 G C 0.888 175.861 174.900 0.122 0.000 1.266 99 G CA -0.262 44.886 45.100 0.080 0.000 0.844 99 G HN 0.455 8.745 8.290 -0.000 0.000 0.571 100 C N 0.555 119.931 119.300 0.126 0.000 2.533 100 C HA 0.283 4.744 4.460 0.001 0.000 0.272 100 C C 1.166 176.257 174.990 0.168 0.000 1.371 100 C CA 0.207 59.328 59.018 0.171 0.000 1.758 100 C CB -0.893 26.912 27.740 0.108 0.000 1.972 100 C HN 0.562 8.792 8.230 -0.000 0.000 0.522 101 K N 0.108 120.579 120.400 0.119 0.000 2.477 101 K HA 0.295 4.616 4.320 0.001 0.000 0.255 101 K C -0.346 176.303 176.600 0.082 0.000 0.952 101 K CA -0.712 55.635 56.287 0.098 0.000 0.826 101 K CB 1.230 33.767 32.500 0.060 0.000 1.331 101 K HN -0.078 8.172 8.250 -0.000 0.000 0.437 102 K N 0.548 120.993 120.400 0.075 0.000 3.035 102 K HA -0.186 4.134 4.320 0.001 0.000 0.262 102 K C -0.189 176.439 176.600 0.048 0.000 1.024 102 K CA 0.989 57.308 56.287 0.053 0.000 0.748 102 K CB -1.475 31.048 32.500 0.038 0.000 1.247 102 K HN 0.830 9.080 8.250 -0.000 0.000 0.482 103 S N -1.636 114.101 115.700 0.061 0.000 2.798 103 S HA 0.419 4.889 4.470 0.001 0.000 0.312 103 S C 0.835 175.448 174.600 0.023 0.000 1.122 103 S CA -0.985 57.239 58.200 0.040 0.000 0.949 103 S CB 1.776 65.008 63.200 0.054 0.000 1.235 103 S HN 0.178 8.488 8.310 -0.000 0.000 0.552 104 K N -0.683 119.719 120.400 0.004 0.000 2.365 104 K HA 0.090 4.411 4.320 0.001 0.000 0.199 104 K C 1.512 178.100 176.600 -0.019 0.000 1.045 104 K CA 0.932 57.214 56.287 -0.009 0.000 0.962 104 K CB -0.424 32.062 32.500 -0.024 0.000 0.759 104 K HN 0.582 8.832 8.250 -0.000 0.000 0.469 105 C N -0.531 118.739 119.300 -0.051 0.000 2.568 105 C HA 0.133 4.594 4.460 0.001 0.000 0.284 105 C C 0.782 175.621 174.990 -0.252 0.000 1.338 105 C CA -0.139 58.771 59.018 -0.180 0.000 1.724 105 C CB -0.277 27.279 27.740 -0.306 0.000 2.131 105 C HN 0.346 8.576 8.230 -0.000 0.000 0.513 106 H N 0.616 119.724 119.070 0.064 0.000 2.538 106 H HA 0.385 4.941 4.556 0.001 0.000 0.353 106 H C -0.362 174.995 175.328 0.049 0.000 1.109 106 H CA -0.355 55.731 56.048 0.062 0.000 1.192 106 H CB 0.830 30.636 29.762 0.073 0.000 1.555 106 H HN 0.424 8.704 8.280 -0.000 0.000 0.518 107 E N 0.000 120.306 120.200 0.176 0.000 2.725 107 E HA 0.000 4.351 4.350 0.001 0.000 0.291 107 E CA 0.000 56.463 56.400 0.105 0.000 0.976 107 E CB 0.000 29.748 29.700 0.080 0.000 0.812 107 E HN 0.000 8.360 8.360 -0.000 0.000 0.440