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 1vd2_1_A DATA FIRST_RESID 11 DATA SEQUENCE GPLGSQVRVK AYYRGDIMIT HFEPSISFEG LCNEVRDMCS FDNEQLFTMK DATA SEQUENCE WIDEEGDPCT VSSQLELEEA FRLYELNKDS ELLIHVFPC 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 11 G C 0.000 174.919 174.900 0.032 0.000 0.946 11 G CA 0.000 45.114 45.100 0.024 0.000 0.502 12 P HA 0.206 4.642 4.420 0.025 0.000 0.271 12 P C -1.297 176.020 177.300 0.029 0.000 1.238 12 P CA -0.375 62.740 63.100 0.025 0.000 0.794 12 P CB 0.453 32.165 31.700 0.020 0.000 0.959 13 L N -3.636 117.602 121.223 0.025 0.000 2.518 13 L HA 0.276 4.633 4.340 0.029 0.000 0.257 13 L C 0.103 176.984 176.870 0.018 0.000 0.980 13 L CA -0.982 53.873 54.840 0.024 0.000 0.837 13 L CB 0.707 42.781 42.059 0.024 0.000 1.410 13 L HN -0.279 7.964 8.230 0.021 0.000 0.410 14 G N -0.058 108.753 108.800 0.019 0.000 2.547 14 G HA2 0.011 3.983 3.960 0.019 0.000 0.214 14 G HA3 0.011 3.984 3.960 0.021 0.000 0.214 14 G C 0.562 175.471 174.900 0.016 0.000 1.254 14 G CA 1.110 46.221 45.100 0.019 0.000 0.817 14 G HN 0.260 8.564 8.290 0.023 0.000 0.551 15 S N -1.527 114.180 115.700 0.012 0.000 2.960 15 S HA 0.106 4.575 4.470 -0.003 0.000 0.256 15 S C -1.268 173.318 174.600 -0.024 0.000 1.017 15 S CA -0.102 58.099 58.200 0.002 0.000 1.144 15 S CB 1.414 64.628 63.200 0.022 0.000 1.109 15 S HN -0.275 8.046 8.310 0.018 0.000 0.638 16 Q N 1.359 121.144 119.800 -0.024 0.000 2.257 16 Q HA -0.228 4.315 4.340 0.010 -0.197 0.273 16 Q C 0.072 175.952 176.000 -0.201 0.000 1.153 16 Q CA 0.265 56.040 55.803 -0.046 0.000 0.922 16 Q CB -0.428 28.315 28.738 0.008 0.000 1.242 16 Q HN -0.471 7.795 8.270 -0.006 0.000 0.409 17 V N 5.054 124.832 119.914 -0.226 0.000 2.572 17 V HA -0.062 3.777 4.120 -0.469 0.000 0.291 17 V C -1.544 174.287 176.094 -0.439 0.000 1.039 17 V CA -0.934 61.119 62.300 -0.412 0.000 1.055 17 V CB 1.627 33.116 31.823 -0.555 0.000 0.969 17 V HN -0.275 7.855 8.190 -0.101 0.000 0.482 18 R N 8.238 128.475 120.500 -0.438 0.000 2.351 18 R HA -0.160 3.564 4.340 -1.026 0.000 0.318 18 R C -1.408 174.838 176.300 -0.090 0.000 1.055 18 R CA 0.562 56.401 56.100 -0.435 0.000 0.968 18 R CB -0.108 30.065 30.300 -0.211 0.000 0.974 18 R HN 0.409 8.494 8.270 -0.307 0.000 0.439 19 V N 7.296 127.224 119.914 0.024 0.000 2.487 19 V HA 0.606 5.005 4.120 0.103 -0.217 0.298 19 V C -1.216 174.940 176.094 0.104 0.000 1.028 19 V CA -2.614 59.734 62.300 0.081 0.000 0.860 19 V CB 2.595 34.480 31.823 0.104 0.000 0.991 19 V HN -0.151 8.134 8.190 0.158 0.000 0.427 20 K N 6.121 126.604 120.400 0.138 0.000 2.394 20 K HA 0.811 5.407 4.320 0.047 -0.248 0.260 20 K C -0.980 175.709 176.600 0.148 0.000 0.967 20 K CA -2.618 53.734 56.287 0.109 0.000 0.855 20 K CB 1.390 33.966 32.500 0.127 0.000 1.101 20 K HN -0.257 8.094 8.250 0.169 0.000 0.433 21 A N 4.659 127.519 122.820 0.066 0.000 2.287 21 A HA 0.359 4.914 4.320 0.181 -0.127 0.273 21 A C -1.828 175.713 177.584 -0.071 0.000 1.091 21 A CA -1.351 50.736 52.037 0.083 0.000 0.817 21 A CB 2.578 21.627 19.000 0.082 0.000 1.069 21 A HN 0.002 8.159 8.150 0.012 0.000 0.492 22 Y N -1.078 119.121 120.300 -0.168 0.000 2.563 22 Y HA 0.307 4.861 4.550 -0.256 -0.158 0.351 22 Y C -1.785 173.943 175.900 -0.286 0.000 1.087 22 Y CA -0.999 56.875 58.100 -0.377 0.000 1.272 22 Y CB 1.634 39.457 38.460 -1.061 0.000 1.095 22 Y HN -0.308 8.018 8.280 0.077 0.000 0.620 23 Y N 2.035 122.235 120.300 -0.168 0.000 2.425 23 Y HA 0.152 4.849 4.550 -0.161 -0.243 0.347 23 Y C 0.565 176.419 175.900 -0.078 0.000 0.976 23 Y CA -1.399 56.630 58.100 -0.117 0.000 1.190 23 Y CB 0.824 39.254 38.460 -0.049 0.000 1.136 23 Y HN -0.449 7.839 8.280 0.014 0.000 0.517 24 R N 6.175 126.409 120.500 -0.444 0.000 3.863 24 R HA -0.390 3.857 4.340 -0.155 0.000 0.313 24 R C -0.925 175.282 176.300 -0.155 0.000 1.202 24 R CA 1.105 56.991 56.100 -0.356 0.000 0.852 24 R CB -1.321 28.583 30.300 -0.660 0.000 1.292 24 R HN 0.529 8.600 8.270 -0.331 0.000 0.519 25 G N -3.687 105.077 108.800 -0.059 0.000 2.356 25 G HA2 -0.347 3.778 3.960 0.275 0.000 0.233 25 G HA3 -0.347 3.653 3.960 0.065 0.000 0.233 25 G C -1.895 172.974 174.900 -0.051 0.000 1.105 25 G CA -0.021 45.122 45.100 0.071 0.000 0.861 25 G HN 0.083 8.269 8.290 -0.088 0.051 0.493 26 D N -1.440 118.839 120.400 -0.202 0.000 2.855 26 D HA 0.188 4.675 4.640 -0.255 0.000 0.241 26 D C -1.138 174.830 176.300 -0.553 0.000 1.277 26 D CA -1.032 52.794 54.000 -0.291 0.000 0.918 26 D CB 2.539 43.255 40.800 -0.139 0.000 1.462 26 D HN -0.455 7.877 8.370 -0.187 -0.074 0.559 27 I N 4.179 124.353 120.570 -0.659 0.000 2.441 27 I HA 0.658 4.605 4.170 -0.920 -0.330 0.287 27 I C -0.129 175.804 176.117 -0.306 0.000 1.049 27 I CA -0.624 60.274 61.300 -0.669 0.000 1.381 27 I CB 0.571 38.248 38.000 -0.538 0.000 1.409 27 I HN 0.245 8.158 8.210 -0.494 0.000 0.523 28 M N 5.849 125.317 119.600 -0.221 0.000 2.395 28 M HA 0.271 4.672 4.480 -0.132 0.000 0.307 28 M C -1.494 174.743 176.300 -0.106 0.000 1.091 28 M CA -1.187 54.033 55.300 -0.133 0.000 0.919 28 M CB 4.454 36.997 32.600 -0.094 0.000 1.662 28 M HN -0.290 7.933 8.290 -0.235 -0.074 0.440 29 I N 2.776 123.271 120.570 -0.123 0.000 2.294 29 I HA 0.234 4.347 4.170 -0.095 0.000 0.295 29 I C -0.304 175.649 176.117 -0.273 0.000 1.098 29 I CA -1.412 59.790 61.300 -0.163 0.000 1.277 29 I CB -2.272 35.620 38.000 -0.180 0.000 1.434 29 I HN 0.367 8.503 8.210 -0.124 0.000 0.498 30 T N 8.218 122.617 114.554 -0.259 0.000 2.879 30 T HA 0.264 4.360 4.350 -0.423 0.000 0.290 30 T C -2.071 172.369 174.700 -0.433 0.000 0.993 30 T CA -2.072 59.793 62.100 -0.392 0.000 0.975 30 T CB 2.354 71.041 68.868 -0.302 0.000 0.981 30 T HN 0.269 8.431 8.240 -0.131 0.000 0.439 31 H N 6.634 125.350 119.070 -0.590 0.000 2.524 31 H HA 0.658 5.020 4.556 -0.562 -0.143 0.353 31 H C -0.876 174.091 175.328 -0.600 0.000 1.136 31 H CA -2.362 53.361 56.048 -0.543 0.000 1.193 31 H CB 1.884 31.506 29.762 -0.232 0.000 1.558 31 H HN 0.103 8.095 8.280 -0.480 0.000 0.515 32 F N 0.233 120.272 119.950 0.148 0.000 2.579 32 F HA 0.280 4.871 4.527 0.107 0.000 0.324 32 F C -0.162 175.704 175.800 0.110 0.000 1.058 32 F CA -1.981 56.092 58.000 0.122 0.000 0.944 32 F CB 3.190 42.278 39.000 0.147 0.000 1.245 32 F HN -0.115 8.120 8.300 -0.108 0.000 0.477 33 E N 0.291 120.669 120.200 0.298 0.000 2.392 33 E HA 0.062 4.495 4.350 0.137 0.000 0.259 33 E C -0.788 175.929 176.600 0.195 0.000 1.108 33 E CA -1.517 54.989 56.400 0.177 0.000 0.916 33 E CB -0.566 29.202 29.700 0.114 0.000 0.989 33 E HN 0.254 8.808 8.360 0.322 0.000 0.432 34 P HA -0.106 4.505 4.420 0.318 0.000 0.225 34 P C -0.954 176.301 177.300 -0.075 0.000 1.148 34 P CA 1.243 64.413 63.100 0.117 0.000 0.779 34 P CB 0.147 31.887 31.700 0.068 0.000 0.780 35 S N -2.433 113.236 115.700 -0.051 0.000 2.484 35 S HA 0.109 4.466 4.470 -0.187 0.000 0.242 35 S C -0.764 173.780 174.600 -0.092 0.000 1.158 35 S CA -1.210 56.925 58.200 -0.108 0.000 1.162 35 S CB -0.646 62.519 63.200 -0.059 0.000 0.850 35 S HN -0.359 7.904 8.310 0.011 0.054 0.477 36 I N 2.232 122.744 120.570 -0.098 0.000 2.488 36 I HA 0.040 4.188 4.170 -0.037 0.000 0.299 36 I C -1.297 174.752 176.117 -0.114 0.000 0.984 36 I CA -0.408 60.861 61.300 -0.052 0.000 1.250 36 I CB 1.843 39.877 38.000 0.056 0.000 1.389 36 I HN -0.772 7.284 8.210 -0.132 0.074 0.488 37 S N 6.959 122.610 115.700 -0.081 0.000 2.747 37 S HA 0.150 4.581 4.470 -0.064 0.000 0.300 37 S C 0.065 174.666 174.600 0.001 0.000 1.121 37 S CA -2.017 56.153 58.200 -0.049 0.000 0.995 37 S CB 1.520 64.694 63.200 -0.043 0.000 1.113 37 S HN -0.184 8.082 8.310 -0.073 0.000 0.547 38 F N 2.214 122.099 119.950 -0.109 0.000 2.325 38 F HA -0.067 4.389 4.527 -0.119 0.000 0.299 38 F C 1.312 177.057 175.800 -0.091 0.000 1.090 38 F CA 1.406 59.347 58.000 -0.099 0.000 1.392 38 F CB 0.302 39.258 39.000 -0.072 0.000 1.053 38 F HN 0.240 8.639 8.300 0.166 0.000 0.521 39 E N -1.442 118.673 120.200 -0.143 0.000 2.077 39 E HA -0.278 3.891 4.350 -0.302 0.000 0.193 39 E C 2.308 178.773 176.600 -0.226 0.000 0.989 39 E CA 3.515 59.788 56.400 -0.212 0.000 0.800 39 E CB -0.678 28.964 29.700 -0.097 0.000 0.746 39 E HN 0.179 8.505 8.360 -0.012 0.026 0.452 40 G N -3.111 105.588 108.800 -0.168 0.000 2.623 40 G HA2 -0.042 3.849 3.960 -0.115 0.000 0.214 40 G HA3 -0.042 3.856 3.960 -0.103 0.000 0.214 40 G C 0.850 175.637 174.900 -0.189 0.000 1.138 40 G CA 0.826 45.842 45.100 -0.140 0.000 0.794 40 G HN -0.683 7.526 8.290 -0.134 0.000 0.535 41 L N -0.550 120.502 121.223 -0.285 0.000 2.465 41 L HA -0.200 3.853 4.340 -0.480 0.000 0.224 41 L C 0.960 177.686 176.870 -0.241 0.000 1.145 41 L CA 1.644 56.265 54.840 -0.365 0.000 0.834 41 L CB -0.027 41.832 42.059 -0.332 0.000 0.944 41 L HN -0.494 7.420 8.230 -0.275 0.151 0.451 42 C N -1.612 117.514 119.300 -0.290 0.000 2.486 42 C HA -0.317 4.084 4.460 -0.098 0.000 0.279 42 C C 0.898 175.884 174.990 -0.008 0.000 1.302 42 C CA 3.259 62.169 59.018 -0.180 0.000 1.720 42 C CB -0.228 27.315 27.740 -0.329 0.000 2.030 42 C HN -0.528 7.432 8.230 -0.354 0.057 0.490 43 N N -1.044 117.630 118.700 -0.042 0.000 2.409 43 N HA -0.219 4.544 4.740 0.038 0.000 0.179 43 N C 1.826 177.363 175.510 0.044 0.000 1.032 43 N CA 3.040 56.097 53.050 0.011 0.000 0.898 43 N CB -0.474 38.007 38.487 -0.010 0.000 0.971 43 N HN -0.391 7.929 8.380 -0.100 0.000 0.441 44 E N 0.808 121.036 120.200 0.047 0.000 2.076 44 E HA -0.132 4.293 4.350 0.126 0.000 0.190 44 E C 1.989 178.688 176.600 0.164 0.000 0.979 44 E CA 2.569 59.051 56.400 0.137 0.000 0.807 44 E CB -0.237 29.603 29.700 0.234 0.000 0.761 44 E HN -0.566 7.665 8.360 -0.008 0.124 0.454 45 V N -0.825 119.176 119.914 0.145 0.000 2.427 45 V HA -0.435 3.787 4.120 0.170 0.000 0.248 45 V C 1.720 177.847 176.094 0.054 0.000 1.051 45 V CA 4.203 66.583 62.300 0.133 0.000 1.048 45 V CB 0.078 31.997 31.823 0.160 0.000 0.666 45 V HN -0.631 7.622 8.190 0.104 0.000 0.456 46 R N -2.395 118.138 120.500 0.055 0.000 2.193 46 R HA -0.254 4.209 4.340 0.205 0.000 0.213 46 R C 1.465 177.826 176.300 0.102 0.000 1.055 46 R CA 2.744 58.902 56.100 0.097 0.000 0.995 46 R CB -0.971 29.375 30.300 0.077 0.000 0.893 46 R HN -0.532 7.790 8.270 0.086 0.000 0.459 47 D N -0.232 120.208 120.400 0.065 0.000 2.137 47 D HA -0.107 4.552 4.640 0.032 0.000 0.202 47 D C 1.537 177.841 176.300 0.006 0.000 0.970 47 D CA 2.760 56.782 54.000 0.037 0.000 0.837 47 D CB 0.623 41.449 40.800 0.044 0.000 0.981 47 D HN -0.558 7.711 8.370 0.074 0.145 0.475 48 M N -3.638 115.969 119.600 0.013 0.000 2.254 48 M HA -0.124 4.338 4.480 -0.031 0.000 0.265 48 M C 1.923 178.183 176.300 -0.066 0.000 1.066 48 M CA 2.600 57.888 55.300 -0.022 0.000 1.123 48 M CB -0.079 32.518 32.600 -0.006 0.000 1.388 48 M HN -0.512 7.805 8.290 0.045 0.000 0.425 49 C N -0.323 118.928 119.300 -0.081 0.000 2.594 49 C HA -0.001 4.344 4.460 -0.192 0.000 0.265 49 C C -0.526 174.254 174.990 -0.350 0.000 1.351 49 C CA 0.611 59.500 59.018 -0.215 0.000 1.744 49 C CB -0.604 26.990 27.740 -0.242 0.000 1.890 49 C HN -0.474 7.740 8.230 -0.026 0.000 0.551 50 S N -1.197 114.386 115.700 -0.195 0.000 3.454 50 S HA -0.336 4.115 4.470 -0.083 -0.030 0.508 50 S C -1.219 173.181 174.600 -0.332 0.000 0.738 50 S CA 1.212 59.299 58.200 -0.188 0.000 1.383 50 S CB -1.201 61.893 63.200 -0.178 0.000 0.945 50 S HN -0.679 7.400 8.310 -0.092 0.175 0.768 51 F N 3.192 123.064 119.950 -0.130 0.000 2.732 51 F HA 0.092 4.542 4.527 -0.129 0.000 0.394 51 F C -0.449 175.318 175.800 -0.056 0.000 1.194 51 F CA -1.170 56.755 58.000 -0.125 0.000 1.127 51 F CB 2.363 41.248 39.000 -0.192 0.000 1.470 51 F HN -0.371 7.986 8.300 0.095 0.000 0.505 52 D N -0.328 120.230 120.400 0.263 0.000 2.319 52 D HA 0.130 4.826 4.640 0.093 0.000 0.230 52 D C -0.731 175.637 176.300 0.113 0.000 1.094 52 D CA 0.511 54.595 54.000 0.140 0.000 0.856 52 D CB -0.136 40.742 40.800 0.129 0.000 0.915 52 D HN 0.199 8.818 8.370 0.415 0.000 0.517 53 N N -4.705 114.075 118.700 0.132 0.000 2.714 53 N HA -0.369 4.429 4.740 0.098 0.000 0.250 53 N C -1.320 174.232 175.510 0.070 0.000 1.117 53 N CA 1.428 54.532 53.050 0.089 0.000 0.719 53 N CB -0.276 38.246 38.487 0.058 0.000 1.081 53 N HN 0.282 8.668 8.380 0.190 0.108 0.557 54 E N -4.137 116.113 120.200 0.084 0.000 2.436 54 E HA 0.080 4.450 4.350 0.033 0.000 0.167 54 E C -1.468 175.171 176.600 0.065 0.000 0.898 54 E CA -0.066 56.367 56.400 0.055 0.000 1.354 54 E CB 0.884 30.609 29.700 0.043 0.000 1.442 54 E HN -0.284 8.104 8.360 0.114 0.040 0.671 55 Q N -0.302 119.558 119.800 0.100 0.000 2.421 55 Q HA -0.052 4.349 4.340 0.102 0.000 0.255 55 Q C -1.643 174.439 176.000 0.136 0.000 1.013 55 Q CA -0.120 55.745 55.803 0.104 0.000 0.895 55 Q CB 0.621 29.412 28.738 0.089 0.000 1.271 55 Q HN -0.274 8.065 8.270 0.116 0.000 0.460 56 L N 1.225 122.517 121.223 0.115 0.000 2.325 56 L HA 0.189 4.428 4.340 -0.169 0.000 0.279 56 L C -1.180 175.807 176.870 0.195 0.000 1.054 56 L CA -0.660 54.195 54.840 0.025 0.000 0.804 56 L CB 0.472 42.533 42.059 0.003 0.000 1.200 56 L HN 0.166 8.463 8.230 0.112 0.000 0.436 57 F N -2.142 117.759 119.950 -0.081 0.000 2.725 57 F HA 0.336 5.068 4.527 0.064 -0.167 0.309 57 F C -1.925 173.916 175.800 0.068 0.000 1.132 57 F CA -1.318 56.675 58.000 -0.011 0.000 0.957 57 F CB 2.532 41.448 39.000 -0.140 0.000 1.286 57 F HN -0.109 7.862 8.300 -0.548 0.000 0.440 58 T N 3.536 118.271 114.554 0.301 0.000 2.864 58 T HA 0.300 4.743 4.350 0.154 0.000 0.299 58 T C -0.910 174.063 174.700 0.455 0.000 1.011 58 T CA -0.109 62.151 62.100 0.266 0.000 0.975 58 T CB 1.418 70.400 68.868 0.191 0.000 0.962 58 T HN 0.531 9.023 8.240 0.419 0.000 0.448 59 M N 6.173 126.026 119.600 0.421 0.000 2.368 59 M HA 0.350 5.332 4.480 0.478 -0.215 0.311 59 M C -0.467 176.092 176.300 0.432 0.000 1.168 59 M CA -0.131 55.438 55.300 0.448 0.000 1.044 59 M CB 2.210 35.056 32.600 0.409 0.000 1.506 59 M HN 0.446 8.950 8.290 0.355 0.000 0.475 60 K N -0.595 120.069 120.400 0.440 0.000 2.687 60 K HA 0.475 5.095 4.320 0.345 -0.093 0.249 60 K C -0.691 176.106 176.600 0.327 0.000 0.994 60 K CA -0.403 56.104 56.287 0.366 0.000 0.913 60 K CB 2.640 35.347 32.500 0.346 0.000 1.202 60 K HN 0.114 8.582 8.250 0.428 0.039 0.460 61 W N 4.954 126.351 121.300 0.162 0.000 2.397 61 W HA 0.024 4.920 4.660 0.182 -0.127 0.327 61 W C -1.194 175.391 176.519 0.110 0.000 1.421 61 W CA -1.819 55.612 57.345 0.143 0.000 1.288 61 W CB -0.618 28.904 29.460 0.102 0.000 1.312 61 W HN 0.410 8.969 8.180 0.632 0.000 0.559 62 I N 6.299 126.861 120.570 -0.013 0.000 2.754 62 I HA -0.302 3.810 4.170 -0.329 -0.140 0.285 62 I C -0.375 175.461 176.117 -0.468 0.000 1.166 62 I CA 0.572 61.733 61.300 -0.230 0.000 1.417 62 I CB 1.612 39.587 38.000 -0.041 0.000 1.382 62 I HN 0.191 8.413 8.210 0.221 0.120 0.588 63 D N 3.485 123.571 120.400 -0.524 0.000 2.376 63 D HA 0.045 4.205 4.640 -0.800 0.000 0.281 63 D C 0.513 176.712 176.300 -0.168 0.000 1.215 63 D CA 0.722 54.429 54.000 -0.487 0.000 1.062 63 D CB 0.770 41.340 40.800 -0.384 0.000 1.124 63 D HN 0.002 8.113 8.370 -0.426 0.003 0.550 64 E N -1.819 118.327 120.200 -0.089 0.000 2.299 64 E HA -0.154 4.201 4.350 0.008 0.000 0.193 64 E C 0.700 177.277 176.600 -0.039 0.000 0.998 64 E CA 1.915 58.302 56.400 -0.022 0.000 0.851 64 E CB -0.127 29.577 29.700 0.006 0.000 0.795 64 E HN 0.344 8.641 8.360 -0.105 0.000 0.492 65 E N -1.469 118.690 120.200 -0.068 0.000 2.498 65 E HA 0.151 4.475 4.350 -0.044 0.000 0.203 65 E C -0.754 175.798 176.600 -0.080 0.000 1.013 65 E CA -0.445 55.918 56.400 -0.062 0.000 0.927 65 E CB 0.415 30.079 29.700 -0.060 0.000 1.012 65 E HN -0.086 8.183 8.360 -0.095 0.034 0.482 66 G N 0.744 109.480 108.800 -0.106 0.000 2.600 66 G HA2 -0.202 3.684 3.960 -0.123 0.000 0.251 66 G HA3 -0.202 3.694 3.960 -0.107 0.000 0.251 66 G C -1.981 172.813 174.900 -0.177 0.000 1.142 66 G CA 0.049 45.072 45.100 -0.128 0.000 0.994 66 G HN -0.214 7.832 8.290 -0.112 0.176 0.511 67 D N 0.005 120.268 120.400 -0.228 0.000 2.375 67 D HA 0.146 4.655 4.640 -0.219 0.000 0.259 67 D C -2.386 173.719 176.300 -0.324 0.000 1.235 67 D CA -2.058 51.792 54.000 -0.250 0.000 0.924 67 D CB 1.600 42.266 40.800 -0.223 0.000 1.143 67 D HN -0.304 8.029 8.370 -0.249 -0.112 0.529 68 P HA -0.141 4.359 4.420 -0.207 -0.203 0.264 68 P C -1.679 175.532 177.300 -0.148 0.000 1.236 68 P CA 0.073 63.052 63.100 -0.200 0.000 0.811 68 P CB -0.582 31.019 31.700 -0.166 0.000 0.840 69 C N 5.559 124.710 119.300 -0.248 0.000 2.493 69 C HA 0.268 4.690 4.460 -0.064 0.000 0.326 69 C C -0.417 174.630 174.990 0.095 0.000 1.200 69 C CA -2.829 56.118 59.018 -0.119 0.000 1.739 69 C CB 3.455 31.075 27.740 -0.200 0.000 2.300 69 C HN 0.745 8.579 8.230 -0.478 0.110 0.500 70 T N 5.965 120.590 114.554 0.119 0.000 2.800 70 T HA -0.279 4.334 4.350 0.185 -0.153 0.283 70 T C -0.478 174.353 174.700 0.218 0.000 0.999 70 T CA 1.581 63.777 62.100 0.159 0.000 1.176 70 T CB -0.003 68.920 68.868 0.091 0.000 0.973 70 T HN 0.311 8.589 8.240 0.063 0.000 0.519 71 V N 4.259 124.295 119.914 0.204 0.000 3.177 71 V HA 0.172 4.332 4.120 0.066 0.000 0.342 71 V C -0.377 175.474 176.094 -0.405 0.000 1.379 71 V CA -1.600 60.717 62.300 0.029 0.000 1.191 71 V CB 0.642 32.537 31.823 0.121 0.000 1.167 71 V HN -0.285 8.038 8.190 0.222 0.000 0.471 72 S N 2.328 117.908 115.700 -0.200 0.000 3.811 72 S HA 0.002 4.213 4.470 -0.433 0.000 0.205 72 S C -1.000 173.455 174.600 -0.241 0.000 1.445 72 S CA 0.161 58.233 58.200 -0.214 0.000 1.097 72 S CB -1.204 62.035 63.200 0.065 0.000 1.350 72 S HN 0.126 8.339 8.310 -0.025 0.082 0.471 73 S N 0.854 116.270 115.700 -0.472 0.000 2.542 73 S HA 0.104 4.492 4.470 -0.137 0.000 0.276 73 S C -0.724 173.702 174.600 -0.291 0.000 1.148 73 S CA -0.424 57.626 58.200 -0.251 0.000 0.886 73 S CB 0.965 64.081 63.200 -0.139 0.000 1.109 73 S HN -0.187 7.539 8.310 -0.842 0.079 0.458 74 Q N 4.662 124.381 119.800 -0.135 0.000 2.124 74 Q HA -0.207 4.083 4.340 -0.084 0.000 0.202 74 Q C 1.375 177.304 176.000 -0.119 0.000 0.977 74 Q CA 3.409 59.155 55.803 -0.095 0.000 0.850 74 Q CB 0.037 28.752 28.738 -0.037 0.000 0.901 74 Q HN 0.622 8.845 8.270 -0.079 0.000 0.429 75 L N -2.306 118.852 121.223 -0.108 0.000 2.418 75 L HA -0.139 4.149 4.340 -0.087 0.000 0.218 75 L C 1.378 178.166 176.870 -0.136 0.000 1.125 75 L CA 1.932 56.715 54.840 -0.095 0.000 0.835 75 L CB 0.090 42.114 42.059 -0.057 0.000 0.953 75 L HN -0.525 7.633 8.230 -0.096 0.015 0.454 76 E N 0.631 120.717 120.200 -0.191 0.000 2.015 76 E HA -0.265 4.193 4.350 -0.176 -0.214 0.191 76 E C 2.237 178.554 176.600 -0.473 0.000 0.991 76 E CA 3.636 59.874 56.400 -0.270 0.000 0.802 76 E CB -0.224 29.323 29.700 -0.254 0.000 0.759 76 E HN -0.773 7.299 8.360 -0.195 0.171 0.447 77 L N -1.726 119.263 121.223 -0.390 0.000 2.201 77 L HA -0.258 3.808 4.340 -0.455 0.000 0.212 77 L C 1.509 178.327 176.870 -0.087 0.000 1.105 77 L CA 3.033 57.707 54.840 -0.277 0.000 0.775 77 L CB 0.100 42.101 42.059 -0.096 0.000 0.913 77 L HN -0.664 7.348 8.230 -0.364 0.000 0.440 78 E N -0.699 119.434 120.200 -0.112 0.000 2.106 78 E HA -0.458 3.875 4.350 -0.029 0.000 0.192 78 E C 1.927 178.503 176.600 -0.039 0.000 0.984 78 E CA 3.595 59.960 56.400 -0.058 0.000 0.806 78 E CB -0.054 29.594 29.700 -0.087 0.000 0.750 78 E HN -0.500 7.661 8.360 -0.160 0.102 0.458 79 E N -1.596 118.524 120.200 -0.133 0.000 2.208 79 E HA -0.201 4.128 4.350 -0.034 0.000 0.193 79 E C 1.996 178.487 176.600 -0.182 0.000 0.988 79 E CA 2.592 58.924 56.400 -0.114 0.000 0.828 79 E CB -0.350 29.295 29.700 -0.092 0.000 0.763 79 E HN -0.222 7.919 8.360 -0.188 0.106 0.478 80 A N -0.511 122.054 122.820 -0.425 0.000 1.929 80 A HA -0.183 3.842 4.320 -0.492 0.000 0.216 80 A C 2.078 179.588 177.584 -0.123 0.000 1.176 80 A CA 2.642 54.383 52.037 -0.494 0.000 0.628 80 A CB -0.808 17.695 19.000 -0.828 0.000 0.816 80 A HN -0.509 7.222 8.150 -0.471 0.136 0.444 81 F N -1.691 118.181 119.950 -0.129 0.000 2.186 81 F HA -0.376 4.144 4.527 -0.012 0.000 0.299 81 F C 2.216 178.037 175.800 0.034 0.000 1.090 81 F CA 4.599 62.577 58.000 -0.036 0.000 1.307 81 F CB 0.084 39.045 39.000 -0.064 0.000 1.019 81 F HN -0.259 8.056 8.300 0.167 0.085 0.489 82 R N -1.723 118.886 120.500 0.182 0.000 2.148 82 R HA -0.255 4.176 4.340 0.152 0.000 0.223 82 R C 2.186 178.561 176.300 0.124 0.000 1.088 82 R CA 2.545 58.725 56.100 0.134 0.000 0.985 82 R CB -0.296 30.053 30.300 0.081 0.000 0.880 82 R HN -0.655 7.688 8.270 0.143 0.012 0.451 83 L N -0.417 120.875 121.223 0.115 0.000 2.141 83 L HA -0.348 4.055 4.340 0.105 0.000 0.209 83 L C 1.164 178.108 176.870 0.123 0.000 1.094 83 L CA 2.947 57.861 54.840 0.123 0.000 0.763 83 L CB -0.207 41.955 42.059 0.172 0.000 0.908 83 L HN -0.511 7.643 8.230 0.087 0.129 0.437 84 Y N -0.681 119.627 120.300 0.014 0.000 2.165 84 Y HA -0.501 4.120 4.550 -0.001 -0.071 0.286 84 Y C 2.051 177.959 175.900 0.014 0.000 1.155 84 Y CA 3.726 61.822 58.100 -0.006 0.000 1.164 84 Y CB 0.038 38.460 38.460 -0.063 0.000 0.978 84 Y HN -0.638 7.657 8.280 0.226 0.121 0.513 85 E N -2.402 117.895 120.200 0.162 0.000 2.400 85 E HA -0.123 4.240 4.350 0.022 0.000 0.195 85 E C 1.551 178.169 176.600 0.030 0.000 1.012 85 E CA 1.245 57.696 56.400 0.085 0.000 0.875 85 E CB -0.092 29.694 29.700 0.144 0.000 0.859 85 E HN -0.374 8.116 8.360 0.230 0.008 0.498 86 L N -0.798 120.450 121.223 0.041 0.000 2.376 86 L HA -0.207 4.152 4.340 0.030 0.000 0.219 86 L C 0.505 177.377 176.870 0.003 0.000 1.133 86 L CA 1.947 56.806 54.840 0.031 0.000 0.816 86 L CB 0.463 42.553 42.059 0.051 0.000 0.933 86 L HN -0.572 7.539 8.230 0.069 0.160 0.449 87 N N -3.173 115.508 118.700 -0.031 0.000 2.664 87 N HA 0.130 4.850 4.740 -0.034 0.000 0.287 87 N C -1.291 174.150 175.510 -0.115 0.000 1.869 87 N CA -0.255 52.764 53.050 -0.052 0.000 0.832 87 N CB 0.145 38.613 38.487 -0.032 0.000 1.293 87 N HN -0.673 7.627 8.380 -0.046 0.052 0.498 88 K N -2.344 117.988 120.400 -0.114 0.000 10.479 88 K HA -0.520 3.737 4.320 -0.105 0.000 0.489 88 K C -1.686 174.716 176.600 -0.331 0.000 0.452 88 K CA 3.337 59.533 56.287 -0.151 0.000 1.755 88 K CB -1.177 31.255 32.500 -0.113 0.000 0.798 88 K HN -0.036 8.171 8.250 -0.073 0.000 1.199 89 D N -0.795 119.357 120.400 -0.414 0.000 2.429 89 D HA 0.298 4.074 4.640 -1.614 -0.104 0.255 89 D C -0.990 174.971 176.300 -0.565 0.000 1.257 89 D CA -0.754 52.762 54.000 -0.808 0.000 0.890 89 D CB 0.414 40.945 40.800 -0.449 0.000 1.267 89 D HN -0.183 8.016 8.370 -0.268 0.011 0.521 90 S N 2.294 117.681 115.700 -0.522 0.000 2.701 90 S HA 0.011 4.434 4.470 -0.079 0.000 0.317 90 S C 0.167 174.824 174.600 0.094 0.000 1.149 90 S CA 0.150 58.281 58.200 -0.116 0.000 1.052 90 S CB 0.097 63.296 63.200 -0.002 0.000 1.257 90 S HN -0.432 7.352 8.310 -0.700 0.106 0.532 91 E N 6.457 126.721 120.200 0.105 0.000 2.694 91 E HA -0.315 4.206 4.350 0.286 0.000 0.250 91 E C -0.378 176.338 176.600 0.194 0.000 0.963 91 E CA 1.116 57.629 56.400 0.189 0.000 0.949 91 E CB 0.406 30.182 29.700 0.126 0.000 0.911 91 E HN -0.193 8.184 8.360 0.030 0.000 0.500 92 L N 7.174 128.501 121.223 0.174 0.000 2.515 92 L HA -0.080 4.400 4.340 0.233 0.000 0.281 92 L C -1.484 175.518 176.870 0.220 0.000 1.131 92 L CA 0.329 55.270 54.840 0.168 0.000 0.905 92 L CB -0.400 41.668 42.059 0.016 0.000 1.246 92 L HN -0.089 8.228 8.230 0.145 0.000 0.463 93 L N 4.542 125.931 121.223 0.276 0.000 2.325 93 L HA 0.544 5.195 4.340 0.270 -0.149 0.278 93 L C -0.807 176.272 176.870 0.349 0.000 1.023 93 L CA -0.715 54.295 54.840 0.284 0.000 0.811 93 L CB 3.097 45.299 42.059 0.238 0.000 1.249 93 L HN -0.267 8.146 8.230 0.305 0.000 0.431 94 I N -0.967 119.815 120.570 0.352 0.000 2.894 94 I HA 0.298 4.918 4.170 0.403 -0.209 0.302 94 I C -1.658 174.661 176.117 0.336 0.000 1.188 94 I CA -1.109 60.418 61.300 0.378 0.000 1.014 94 I CB 4.749 42.976 38.000 0.378 0.000 1.242 94 I HN 0.117 8.526 8.210 0.332 0.000 0.430 95 H N 4.548 123.714 119.070 0.159 0.000 2.638 95 H HA 0.227 4.936 4.556 0.076 -0.107 0.303 95 H C -0.841 174.390 175.328 -0.162 0.000 1.034 95 H CA -1.222 54.809 56.048 -0.029 0.000 1.225 95 H CB 1.452 31.131 29.762 -0.139 0.000 1.394 95 H HN 0.322 8.714 8.280 0.420 0.141 0.477 96 V N 5.934 125.827 119.914 -0.036 0.000 2.470 96 V HA -0.073 4.194 4.120 0.245 0.000 0.276 96 V C -1.307 174.797 176.094 0.016 0.000 1.040 96 V CA 0.010 62.378 62.300 0.113 0.000 1.008 96 V CB 0.011 31.952 31.823 0.196 0.000 0.990 96 V HN 0.472 8.612 8.190 -0.013 0.042 0.477 97 F N 7.560 127.764 119.950 0.422 0.000 2.482 97 F HA 0.337 5.089 4.527 0.374 0.000 0.331 97 F C -2.197 173.850 175.800 0.413 0.000 1.115 97 F CA -3.071 55.155 58.000 0.377 0.000 0.955 97 F CB 2.925 42.080 39.000 0.258 0.000 1.136 97 F HN 0.105 8.607 8.300 0.498 0.097 0.452 98 P HA -0.060 4.643 4.420 0.471 0.000 0.276 98 P C -0.605 176.910 177.300 0.358 0.000 1.264 98 P CA -0.104 63.305 63.100 0.515 0.000 0.769 98 P CB -0.742 31.290 31.700 0.553 0.000 0.840 99 C N 0.000 119.484 119.300 0.306 0.000 2.653 99 C HA 0.000 4.533 4.460 0.154 0.020 0.325 99 C CA 0.000 59.134 59.018 0.193 0.000 1.963 99 C CB 0.000 27.834 27.740 0.156 0.000 2.134 99 C HN 0.000 8.365 8.230 0.357 0.079 0.568