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 1c7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADPAAGEKV FGKCKACHKL DGNDGVGPHL NGVVGRTVAG VDGFNYSDPM DATA SEQUENCE KAHGGDWTPE ALQEFLTNPK AVVKGTKMAF AGLPKIEDRA NLIAYLEGQQ 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 M HA 0.000 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 A N 1.232 124.064 122.820 0.020 0.000 3.030 2 A HA 0.283 4.620 4.320 0.028 0.000 0.335 2 A C -1.493 176.106 177.584 0.025 0.000 1.089 2 A CA -0.282 51.769 52.037 0.024 0.000 0.807 2 A CB 0.459 19.472 19.000 0.021 0.000 1.099 2 A HN 0.067 8.228 8.150 0.017 0.000 0.474 3 D N 4.636 125.052 120.400 0.027 0.000 2.443 3 D HA 0.290 4.946 4.640 0.026 0.000 0.221 3 D C -1.367 174.959 176.300 0.043 0.000 1.097 3 D CA -2.328 51.689 54.000 0.028 0.000 0.865 3 D CB 1.685 42.496 40.800 0.019 0.000 1.034 3 D HN 0.132 8.921 8.370 0.025 -0.404 0.511 4 P HA 0.093 4.606 4.420 0.155 0.000 0.222 4 P C 0.470 177.853 177.300 0.138 0.000 1.153 4 P CA 1.832 65.004 63.100 0.121 0.000 0.798 4 P CB 0.684 32.441 31.700 0.096 0.000 0.796 5 A N -1.576 121.289 122.820 0.076 0.000 1.902 5 A HA -0.211 4.149 4.320 0.067 0.000 0.217 5 A C 2.038 179.617 177.584 -0.008 0.000 1.181 5 A CA 2.686 54.749 52.037 0.043 0.000 0.623 5 A CB -0.956 18.063 19.000 0.032 0.000 0.818 5 A HN 0.045 8.229 8.150 0.057 0.000 0.443 6 A N -2.023 120.793 122.820 -0.007 0.000 1.933 6 A HA -0.224 4.078 4.320 -0.031 0.000 0.218 6 A C 2.216 179.761 177.584 -0.065 0.000 1.175 6 A CA 2.434 54.455 52.037 -0.027 0.000 0.628 6 A CB -0.861 18.134 19.000 -0.007 0.000 0.814 6 A HN -0.334 7.823 8.150 0.012 0.000 0.444 7 G N -3.247 105.514 108.800 -0.066 0.000 2.470 7 G HA2 -0.356 3.551 3.960 -0.089 0.000 0.220 7 G HA3 -0.356 3.695 3.960 -0.043 -0.117 0.220 7 G C 1.059 175.626 174.900 -0.556 0.000 1.121 7 G CA 1.781 46.790 45.100 -0.151 0.000 0.766 7 G HN -0.163 7.985 8.290 -0.017 0.131 0.553 8 E N 1.467 121.282 120.200 -0.642 0.000 2.047 8 E HA -0.244 3.251 4.350 -1.425 0.000 0.191 8 E C 1.775 178.215 176.600 -0.267 0.000 0.987 8 E CA 3.172 59.147 56.400 -0.708 0.000 0.799 8 E CB -0.088 29.437 29.700 -0.292 0.000 0.752 8 E HN -0.518 7.492 8.360 -0.300 0.170 0.449 9 K N -2.242 118.069 120.400 -0.149 0.000 2.097 9 K HA -0.226 4.058 4.320 -0.060 0.000 0.205 9 K C 2.465 179.026 176.600 -0.066 0.000 1.050 9 K CA 2.456 58.696 56.287 -0.077 0.000 0.938 9 K CB -0.546 31.925 32.500 -0.047 0.000 0.718 9 K HN -0.741 7.417 8.250 -0.154 0.000 0.442 10 V N -0.658 119.214 119.914 -0.070 0.000 2.343 10 V HA -0.415 3.693 4.120 -0.019 0.000 0.247 10 V C 2.182 178.259 176.094 -0.029 0.000 1.051 10 V CA 3.760 66.039 62.300 -0.035 0.000 1.036 10 V CB -0.297 31.517 31.823 -0.015 0.000 0.654 10 V HN -0.496 7.636 8.190 -0.096 0.000 0.451 11 F N 1.166 120.974 119.950 -0.236 0.000 2.307 11 F HA -0.114 4.323 4.527 -0.150 0.000 0.301 11 F C 1.326 177.053 175.800 -0.122 0.000 1.076 11 F CA 2.031 59.909 58.000 -0.204 0.000 1.383 11 F CB -0.201 38.603 39.000 -0.328 0.000 1.055 11 F HN 0.165 8.297 8.300 -0.089 0.114 0.526 12 G N -2.259 106.471 108.800 -0.117 0.000 2.485 12 G HA2 -0.447 3.430 3.960 -0.138 0.000 0.221 12 G HA3 -0.447 3.470 3.960 -0.072 0.000 0.221 12 G C 0.541 175.353 174.900 -0.147 0.000 1.115 12 G CA 1.853 46.876 45.100 -0.130 0.000 0.751 12 G HN -0.260 7.855 8.290 -0.061 0.139 0.567 13 K N -0.901 119.427 120.400 -0.120 0.000 2.097 13 K HA -0.087 4.217 4.320 -0.027 0.000 0.206 13 K C 1.260 177.762 176.600 -0.163 0.000 1.049 13 K CA 2.329 58.575 56.287 -0.067 0.000 0.933 13 K CB -0.036 32.491 32.500 0.046 0.000 0.717 13 K HN -0.575 7.558 8.250 -0.115 0.049 0.442 14 C N -2.307 116.768 119.300 -0.374 0.000 2.475 14 C HA -0.040 4.202 4.460 -0.363 0.000 0.279 14 C C 1.682 176.387 174.990 -0.476 0.000 1.322 14 C CA 1.133 59.855 59.018 -0.494 0.000 1.734 14 C CB -0.360 26.945 27.740 -0.726 0.000 2.005 14 C HN -0.467 7.402 8.230 -0.412 0.114 0.495 15 K N 1.067 121.102 120.400 -0.609 0.000 2.439 15 K HA -0.031 4.266 4.320 -0.453 -0.249 0.197 15 K C 0.975 177.479 176.600 -0.160 0.000 1.041 15 K CA 2.238 58.262 56.287 -0.438 0.000 0.970 15 K CB -0.609 31.647 32.500 -0.405 0.000 0.773 15 K HN 0.155 7.958 8.250 -0.744 0.000 0.479 16 A N -1.010 121.731 122.820 -0.132 0.000 1.933 16 A HA -0.110 4.180 4.320 -0.051 0.000 0.218 16 A C 2.002 179.539 177.584 -0.077 0.000 1.175 16 A CA 2.411 54.402 52.037 -0.076 0.000 0.628 16 A CB -0.437 18.526 19.000 -0.062 0.000 0.814 16 A HN 0.266 8.252 8.150 -0.171 0.061 0.444 17 C N -4.880 114.351 119.300 -0.115 0.000 2.538 17 C HA 0.035 4.414 4.460 -0.136 0.000 0.281 17 C C 0.493 175.383 174.990 -0.167 0.000 1.320 17 C CA 1.803 60.718 59.018 -0.173 0.000 1.714 17 C CB -0.196 27.386 27.740 -0.264 0.000 2.095 17 C HN -0.436 7.712 8.230 -0.135 0.000 0.497 18 H N -0.415 118.574 119.070 -0.135 0.000 2.489 18 H HA 0.331 4.870 4.556 -0.028 0.000 0.343 18 H C -0.224 175.149 175.328 0.074 0.000 1.086 18 H CA -0.071 55.949 56.048 -0.047 0.000 1.198 18 H CB 2.164 31.900 29.762 -0.044 0.000 1.490 18 H HN -0.111 8.151 8.280 -0.030 0.000 0.504 19 K N 4.764 125.326 120.400 0.269 0.000 2.244 19 K HA 0.119 4.592 4.320 0.254 0.000 0.200 19 K C 0.075 176.839 176.600 0.275 0.000 1.052 19 K CA 0.833 57.268 56.287 0.247 0.000 0.980 19 K CB 1.084 33.675 32.500 0.153 0.000 0.838 19 K HN 0.607 9.002 8.250 0.242 0.000 0.481 20 L N -6.127 115.231 121.223 0.225 0.000 2.370 20 L HA -0.271 4.123 4.340 0.089 0.000 0.451 20 L C -0.479 176.394 176.870 0.006 0.000 0.759 20 L CA 1.291 56.181 54.840 0.084 0.000 3.328 20 L CB -1.295 40.743 42.059 -0.034 0.000 0.579 20 L HN -0.370 8.011 8.230 0.251 0.000 0.800 21 D N 1.680 122.092 120.400 0.020 0.000 2.845 21 D HA -0.005 4.587 4.640 -0.081 0.000 0.235 21 D C 1.197 177.474 176.300 -0.038 0.000 1.158 21 D CA -0.458 53.523 54.000 -0.031 0.000 0.990 21 D CB -1.258 39.541 40.800 -0.001 0.000 1.094 21 D HN 0.034 8.330 8.370 0.080 0.122 0.486 22 G N 4.822 113.538 108.800 -0.138 0.000 2.530 22 G HA2 -0.471 3.269 3.960 -0.366 0.000 0.247 22 G HA3 -0.471 3.440 3.960 -0.081 0.000 0.247 22 G C 0.458 175.454 174.900 0.161 0.000 1.067 22 G CA 1.676 46.721 45.100 -0.091 0.000 0.650 22 G HN 0.070 8.136 8.290 -0.238 0.082 0.531 23 N N 1.546 120.320 118.700 0.123 0.000 2.149 23 N HA -0.256 4.545 4.740 0.101 0.000 0.188 23 N C 0.772 176.373 175.510 0.151 0.000 1.019 23 N CA 2.164 55.287 53.050 0.121 0.000 0.857 23 N CB 0.354 38.894 38.487 0.088 0.000 0.997 23 N HN -0.005 8.286 8.380 0.073 0.132 0.426 24 D N -5.162 115.348 120.400 0.184 0.000 4.566 24 D HA -0.414 4.368 4.640 0.120 -0.070 0.168 24 D C 0.348 176.706 176.300 0.097 0.000 0.658 24 D CA 2.803 56.892 54.000 0.149 0.000 1.285 24 D CB -0.840 40.081 40.800 0.202 0.000 0.770 24 D HN 0.062 8.521 8.370 0.223 0.045 0.517 25 G N -1.524 107.341 108.800 0.109 0.000 3.298 25 G HA2 -0.413 3.580 3.960 0.054 0.000 0.260 25 G HA3 -0.413 3.570 3.960 0.037 0.000 0.260 25 G C -0.280 174.660 174.900 0.067 0.000 1.681 25 G CA 0.629 45.767 45.100 0.063 0.000 1.094 25 G HN -0.426 7.946 8.290 0.136 0.000 0.575 26 V N 3.796 123.713 119.914 0.006 0.000 2.326 26 V HA 0.106 4.254 4.120 0.045 0.000 0.238 26 V C 0.908 176.992 176.094 -0.017 0.000 1.038 26 V CA 1.347 63.644 62.300 -0.005 0.000 1.032 26 V CB 1.009 32.794 31.823 -0.064 0.000 0.675 26 V HN -0.388 7.782 8.190 -0.033 0.000 0.467 27 G N -1.674 106.914 108.800 -0.354 0.000 2.502 27 G HA2 0.344 3.906 3.960 -0.663 0.000 0.305 27 G HA3 0.344 3.445 3.960 -1.432 0.000 0.305 27 G C -2.792 171.698 174.900 -0.685 0.000 1.190 27 G CA -2.100 42.543 45.100 -0.762 0.000 0.933 27 G HN -0.527 7.460 8.290 -0.336 0.101 0.503 28 P HA -0.035 4.250 4.420 -0.528 -0.181 0.273 28 P C -0.160 177.147 177.300 0.012 0.000 1.250 28 P CA -0.496 62.260 63.100 -0.574 0.000 0.793 28 P CB 1.285 32.562 31.700 -0.705 0.000 1.011 29 H N -0.988 118.112 119.070 0.050 0.000 2.929 29 H HA -0.111 4.516 4.556 0.118 0.000 0.317 29 H C -0.811 174.556 175.328 0.064 0.000 1.031 29 H CA 0.360 56.459 56.048 0.085 0.000 1.466 29 H CB -0.262 29.542 29.762 0.070 0.000 1.482 29 H HN -0.202 8.148 8.280 -0.245 -0.217 0.561 30 L N 1.746 123.083 121.223 0.189 0.000 2.783 30 L HA 0.123 4.505 4.340 0.069 0.000 0.236 30 L C 0.034 176.926 176.870 0.037 0.000 1.225 30 L CA -1.465 53.413 54.840 0.064 0.000 1.026 30 L CB -0.522 41.502 42.059 -0.058 0.000 1.314 30 L HN 0.106 8.459 8.230 0.206 0.000 0.489 31 N N -0.613 118.137 118.700 0.084 0.000 2.498 31 N HA -0.136 4.556 4.740 -0.081 0.000 0.277 31 N C 0.830 176.334 175.510 -0.009 0.000 1.208 31 N CA -1.037 52.006 53.050 -0.012 0.000 1.029 31 N CB -1.830 36.624 38.487 -0.055 0.000 1.403 31 N HN -0.390 8.002 8.380 0.190 0.102 0.500 32 G N 1.824 110.599 108.800 -0.042 0.000 2.326 32 G HA2 -0.411 3.525 3.960 -0.039 0.000 0.286 32 G HA3 -0.411 3.541 3.960 -0.013 0.000 0.286 32 G C -0.510 174.404 174.900 0.022 0.000 1.096 32 G CA 0.669 45.758 45.100 -0.019 0.000 1.003 32 G HN -0.008 8.234 8.290 -0.080 0.000 0.503 33 V N -0.671 119.256 119.914 0.022 0.000 2.667 33 V HA -0.166 4.014 4.120 0.100 0.000 0.252 33 V C -0.203 175.948 176.094 0.094 0.000 1.065 33 V CA 1.209 63.548 62.300 0.065 0.000 1.083 33 V CB 0.984 32.823 31.823 0.027 0.000 0.692 33 V HN -0.511 7.673 8.190 -0.011 0.000 0.468 34 V N -0.412 119.534 119.914 0.052 0.000 2.403 34 V HA -0.174 4.172 4.120 0.111 -0.160 0.265 34 V C 0.861 176.989 176.094 0.056 0.000 1.034 34 V CA 0.649 62.988 62.300 0.066 0.000 1.036 34 V CB -2.874 28.968 31.823 0.032 0.000 1.032 34 V HN -0.238 7.962 8.190 0.015 0.000 0.478 35 G N 8.145 116.988 108.800 0.071 0.000 2.157 35 G HA2 -0.402 3.572 3.960 0.024 0.000 0.239 35 G HA3 -0.402 3.571 3.960 0.023 0.000 0.239 35 G C -1.343 173.571 174.900 0.024 0.000 0.982 35 G CA -0.214 44.907 45.100 0.035 0.000 0.650 35 G HN 0.772 9.019 8.290 0.114 0.111 0.527 36 R N 0.428 120.958 120.500 0.049 0.000 2.500 36 R HA 0.238 4.583 4.340 0.008 0.000 0.277 36 R C 0.014 176.287 176.300 -0.046 0.000 1.026 36 R CA -1.094 55.023 56.100 0.027 0.000 1.058 36 R CB 2.096 32.443 30.300 0.079 0.000 1.078 36 R HN -0.420 7.816 8.270 0.096 0.092 0.509 37 T N 2.754 117.249 114.554 -0.098 0.000 2.908 37 T HA -0.224 4.159 4.350 -0.263 -0.191 0.325 37 T C 0.341 174.839 174.700 -0.336 0.000 1.092 37 T CA 1.236 63.207 62.100 -0.215 0.000 1.125 37 T CB 0.740 69.507 68.868 -0.168 0.000 1.016 37 T HN 0.286 8.490 8.240 -0.061 0.000 0.550 38 V N 5.738 125.283 119.914 -0.614 0.000 2.508 38 V HA -0.209 3.546 4.120 -0.607 0.000 0.281 38 V C -0.742 175.081 176.094 -0.451 0.000 1.041 38 V CA 0.874 62.732 62.300 -0.736 0.000 1.016 38 V CB 0.217 31.226 31.823 -1.357 0.000 0.984 38 V HN 0.001 7.740 8.190 -0.587 0.099 0.478 39 A N 6.467 128.983 122.820 -0.507 0.000 2.546 39 A HA -0.224 2.798 4.320 -2.164 0.000 0.295 39 A C -0.650 176.559 177.584 -0.625 0.000 1.455 39 A CA 0.642 52.065 52.037 -1.022 0.000 0.730 39 A CB -1.665 16.892 19.000 -0.739 0.000 1.111 39 A HN 0.615 8.578 8.150 -0.312 0.000 0.411 40 G N -1.103 107.485 108.800 -0.354 0.000 4.828 40 G HA2 0.270 4.185 3.960 -0.075 0.000 0.294 40 G HA3 0.270 4.199 3.960 -0.052 0.000 0.294 40 G C -2.270 172.675 174.900 0.075 0.000 1.288 40 G CA -0.540 44.515 45.100 -0.075 0.000 0.987 40 G HN 0.073 8.168 8.290 -0.325 0.000 0.587 41 V N 1.027 121.071 119.914 0.216 0.000 2.419 41 V HA 0.217 4.381 4.120 0.074 0.000 0.287 41 V C -1.296 174.929 176.094 0.218 0.000 1.017 41 V CA -1.529 60.859 62.300 0.147 0.000 0.844 41 V CB 1.769 33.553 31.823 -0.065 0.000 1.011 41 V HN -0.433 7.952 8.190 0.325 0.000 0.429 42 D N 8.553 129.039 120.400 0.143 0.000 2.348 42 D HA -0.138 4.591 4.640 0.148 0.000 0.259 42 D C 0.272 176.642 176.300 0.117 0.000 1.296 42 D CA 1.489 55.567 54.000 0.130 0.000 0.931 42 D CB -0.418 40.439 40.800 0.095 0.000 1.067 42 D HN 0.459 8.902 8.370 0.121 0.000 0.503 43 G N 3.464 112.334 108.800 0.117 0.000 3.709 43 G HA2 -0.250 3.744 3.960 0.056 0.000 0.196 43 G HA3 -0.250 3.766 3.960 0.092 0.000 0.196 43 G C -1.215 173.715 174.900 0.050 0.000 1.177 43 G CA -0.213 44.936 45.100 0.082 0.000 0.906 43 G HN -0.057 8.325 8.290 0.153 0.000 0.416 44 F N 3.977 123.882 119.950 -0.074 0.000 2.443 44 F HA -0.019 4.398 4.527 -0.182 0.000 0.353 44 F C -0.783 174.881 175.800 -0.226 0.000 1.101 44 F CA -0.083 57.778 58.000 -0.232 0.000 1.226 44 F CB 1.347 40.074 39.000 -0.455 0.000 1.140 44 F HN -0.567 7.862 8.300 0.216 0.000 0.557 45 N N 7.470 125.615 118.700 -0.925 0.000 2.448 45 N HA -0.098 4.524 4.740 -0.198 0.000 0.250 45 N C -1.339 173.921 175.510 -0.416 0.000 1.136 45 N CA 0.123 52.865 53.050 -0.514 0.000 0.953 45 N CB 0.060 38.285 38.487 -0.436 0.000 1.251 45 N HN 0.096 7.591 8.380 -1.474 0.000 0.502 46 Y N 4.027 124.361 120.300 0.056 0.000 2.316 46 Y HA -0.015 4.763 4.550 0.380 0.000 0.324 46 Y C 0.812 176.785 175.900 0.122 0.000 1.267 46 Y CA -0.422 57.805 58.100 0.212 0.000 1.311 46 Y CB 1.387 39.984 38.460 0.227 0.000 1.267 46 Y HN -0.569 7.855 8.280 0.240 0.000 0.516 47 S N 0.767 116.671 115.700 0.340 0.000 2.593 47 S HA -0.082 4.481 4.470 0.156 0.000 0.269 47 S C 0.457 175.165 174.600 0.179 0.000 1.334 47 S CA -0.031 58.298 58.200 0.215 0.000 1.015 47 S CB 1.784 65.112 63.200 0.214 0.000 0.912 47 S HN 0.167 8.758 8.310 0.470 0.000 0.541 48 D N 2.424 122.899 120.400 0.125 0.000 2.106 48 D HA -0.176 4.516 4.640 0.087 0.000 0.191 48 D C 0.245 176.602 176.300 0.095 0.000 0.997 48 D CA 5.342 59.399 54.000 0.094 0.000 0.834 48 D CB -0.860 39.983 40.800 0.070 0.000 0.956 48 D HN 0.754 9.192 8.370 0.114 0.000 0.448 49 P HA -0.049 4.424 4.420 0.089 0.000 0.221 49 P C 1.137 178.525 177.300 0.145 0.000 1.150 49 P CA 1.981 65.153 63.100 0.119 0.000 0.800 49 P CB -0.252 31.526 31.700 0.130 0.000 0.787 50 M N -0.660 119.038 119.600 0.164 0.000 2.099 50 M HA -0.331 4.213 4.480 0.106 0.000 0.262 50 M C 1.701 178.001 176.300 -0.000 0.000 1.067 50 M CA 2.843 58.215 55.300 0.121 0.000 1.124 50 M CB -0.181 32.560 32.600 0.236 0.000 1.353 50 M HN -0.706 7.652 8.290 0.179 0.040 0.410 51 K N -1.650 118.764 120.400 0.024 0.000 2.026 51 K HA -0.289 3.978 4.320 -0.087 0.000 0.208 51 K C 1.771 178.366 176.600 -0.007 0.000 1.048 51 K CA 2.288 58.566 56.287 -0.015 0.000 0.929 51 K CB -0.174 32.347 32.500 0.035 0.000 0.713 51 K HN -0.363 7.943 8.250 0.094 0.000 0.439 52 A N -3.731 119.103 122.820 0.024 0.000 2.070 52 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 52 A C 1.516 179.109 177.584 0.015 0.000 1.159 52 A CA 1.947 53.993 52.037 0.015 0.000 0.656 52 A CB -0.356 18.658 19.000 0.022 0.000 0.800 52 A HN -0.166 8.011 8.150 0.046 0.000 0.453 53 H N -0.799 118.212 119.070 -0.100 0.000 2.261 53 H HA -0.187 4.287 4.556 -0.137 0.000 0.301 53 H C 1.229 176.433 175.328 -0.206 0.000 1.067 53 H CA 1.997 57.945 56.048 -0.167 0.000 1.297 53 H CB 0.972 30.599 29.762 -0.225 0.000 1.377 53 H HN -0.544 7.760 8.280 0.099 0.035 0.492 54 G N -1.895 106.873 108.800 -0.054 0.000 2.561 54 G HA2 -0.318 3.659 3.960 -0.177 0.000 0.289 54 G HA3 -0.318 3.591 3.960 -0.085 0.000 0.289 54 G C -0.111 174.685 174.900 -0.172 0.000 1.169 54 G CA -0.236 44.788 45.100 -0.126 0.000 0.980 54 G HN -0.647 7.586 8.290 -0.096 0.000 0.550 55 G N 1.329 110.058 108.800 -0.118 0.000 2.629 55 G HA2 -0.388 3.515 3.960 -0.095 0.000 0.313 55 G HA3 -0.388 3.520 3.960 -0.087 0.000 0.313 55 G C -1.586 173.196 174.900 -0.197 0.000 1.217 55 G CA 0.509 45.534 45.100 -0.125 0.000 0.994 55 G HN 0.341 8.574 8.290 -0.096 0.000 0.549 56 D N 1.695 121.936 120.400 -0.266 0.000 2.655 56 D HA 0.134 4.725 4.640 -0.331 -0.149 0.229 56 D C -0.774 175.270 176.300 -0.426 0.000 1.229 56 D CA -0.356 53.469 54.000 -0.290 0.000 0.807 56 D CB 3.308 44.035 40.800 -0.122 0.000 1.514 56 D HN -0.461 7.758 8.370 -0.252 0.000 0.444 57 W N 1.931 123.145 121.300 -0.143 0.000 2.290 57 W HA 0.050 4.608 4.660 -0.170 0.000 0.408 57 W C 0.164 176.646 176.519 -0.062 0.000 0.966 57 W CA -1.204 56.060 57.345 -0.135 0.000 1.579 57 W CB -0.775 28.599 29.460 -0.144 0.000 1.662 57 W HN 0.909 8.862 8.180 -0.194 0.110 0.341 58 T N 1.645 116.299 114.554 0.166 0.000 2.860 58 T HA 0.179 4.582 4.350 0.089 0.000 0.299 58 T C -0.280 174.507 174.700 0.145 0.000 1.045 58 T CA -2.521 59.651 62.100 0.120 0.000 1.071 58 T CB 0.195 69.109 68.868 0.075 0.000 0.985 58 T HN -0.223 8.078 8.240 0.102 0.000 0.537 59 P HA 0.059 4.533 4.420 0.091 0.000 0.238 59 P C -1.554 175.797 177.300 0.085 0.000 1.714 59 P CA 0.609 63.760 63.100 0.084 0.000 0.908 59 P CB -1.757 29.977 31.700 0.057 0.000 1.893 60 E N -0.268 120.000 120.200 0.113 0.000 2.476 60 E HA -0.067 4.339 4.350 0.093 0.000 0.267 60 E C 0.233 176.925 176.600 0.153 0.000 1.111 60 E CA 1.280 57.745 56.400 0.108 0.000 1.903 60 E CB 0.401 30.150 29.700 0.082 0.000 3.037 60 E HN 0.213 8.533 8.360 0.144 0.126 1.041 61 A N 1.541 124.480 122.820 0.197 0.000 1.883 61 A HA -0.230 4.256 4.320 0.277 0.000 0.217 61 A C 1.929 179.752 177.584 0.399 0.000 1.186 61 A CA 3.210 55.436 52.037 0.315 0.000 0.624 61 A CB -0.350 18.835 19.000 0.308 0.000 0.822 61 A HN -0.360 7.892 8.150 0.170 0.000 0.444 62 L N -2.422 119.001 121.223 0.335 0.000 2.079 62 L HA -0.483 3.878 4.340 0.036 0.000 0.210 62 L C 2.611 179.563 176.870 0.137 0.000 1.081 62 L CA 2.962 57.888 54.840 0.143 0.000 0.752 62 L CB -0.700 41.400 42.059 0.068 0.000 0.896 62 L HN -0.131 8.306 8.230 0.344 0.000 0.433 63 Q N -2.935 116.944 119.800 0.132 0.000 2.170 63 Q HA -0.379 4.010 4.340 0.082 0.000 0.203 63 Q C 2.425 178.492 176.000 0.113 0.000 0.976 63 Q CA 3.480 59.345 55.803 0.103 0.000 0.858 63 Q CB -0.939 27.851 28.738 0.088 0.000 0.907 63 Q HN 0.333 8.544 8.270 0.151 0.150 0.433 64 E N -1.194 119.097 120.200 0.151 0.000 2.216 64 E HA -0.048 4.371 4.350 0.114 0.000 0.192 64 E C 1.889 178.616 176.600 0.212 0.000 0.973 64 E CA 1.027 57.520 56.400 0.155 0.000 0.851 64 E CB -0.306 29.481 29.700 0.146 0.000 0.804 64 E HN -0.648 7.791 8.360 0.179 0.029 0.477 65 F N 3.231 123.221 119.950 0.067 0.000 2.126 65 F HA -0.241 4.326 4.527 0.067 0.000 0.299 65 F C 1.724 177.513 175.800 -0.019 0.000 1.096 65 F CA 3.090 61.091 58.000 0.001 0.000 1.255 65 F CB 0.251 39.147 39.000 -0.172 0.000 0.997 65 F HN -0.153 8.356 8.300 0.350 0.000 0.479 66 L N -5.444 115.783 121.223 0.008 0.000 2.456 66 L HA -0.383 3.896 4.340 -0.101 0.000 0.224 66 L C 1.409 178.337 176.870 0.096 0.000 1.148 66 L CA 2.092 56.925 54.840 -0.011 0.000 0.825 66 L CB -0.844 41.214 42.059 -0.001 0.000 0.937 66 L HN 0.539 8.720 8.230 0.116 0.118 0.450 67 T N 0.355 114.944 114.554 0.058 0.000 3.042 67 T HA -0.008 4.439 4.350 0.003 -0.095 0.245 67 T C -0.316 174.379 174.700 -0.008 0.000 1.029 67 T CA 3.345 65.459 62.100 0.023 0.000 1.120 67 T CB 1.033 69.919 68.868 0.030 0.000 0.917 67 T HN -0.676 7.444 8.240 0.070 0.162 0.467 68 N N 1.248 119.964 118.700 0.026 0.000 2.762 68 N HA 0.596 5.328 4.740 -0.014 0.000 0.252 68 N C -2.540 173.006 175.510 0.061 0.000 1.269 68 N CA -2.229 50.838 53.050 0.027 0.000 0.799 68 N CB 1.797 40.313 38.487 0.049 0.000 1.173 68 N HN -0.192 8.224 8.380 0.059 0.000 0.516 69 P HA -0.247 4.120 4.420 -0.221 -0.080 0.216 69 P C 0.656 178.068 177.300 0.186 0.000 1.153 69 P CA 2.103 65.147 63.100 -0.094 0.000 0.858 69 P CB 0.349 31.894 31.700 -0.259 0.000 0.789 70 K N -5.143 115.330 120.400 0.123 0.000 2.365 70 K HA -0.044 4.613 4.320 0.182 -0.228 0.199 70 K C 1.874 178.563 176.600 0.148 0.000 1.045 70 K CA 2.263 58.635 56.287 0.142 0.000 0.962 70 K CB -0.555 31.996 32.500 0.086 0.000 0.759 70 K HN 0.257 8.541 8.250 0.057 0.000 0.469 71 A N -0.357 122.551 122.820 0.148 0.000 1.897 71 A HA -0.104 4.283 4.320 0.112 0.000 0.215 71 A C 1.811 179.510 177.584 0.192 0.000 1.181 71 A CA 2.454 54.577 52.037 0.143 0.000 0.620 71 A CB -0.432 18.637 19.000 0.115 0.000 0.821 71 A HN -0.526 7.535 8.150 0.148 0.177 0.443 72 V N -2.479 117.613 119.914 0.296 0.000 2.302 72 V HA -0.176 4.095 4.120 0.251 0.000 0.243 72 V C 0.649 176.965 176.094 0.369 0.000 1.036 72 V CA 2.884 65.397 62.300 0.354 0.000 1.020 72 V CB 0.851 32.967 31.823 0.488 0.000 0.657 72 V HN -0.751 7.638 8.190 0.332 0.000 0.453 73 V N -0.166 120.027 119.914 0.465 0.000 2.259 73 V HA 0.044 4.362 4.120 0.329 0.000 0.267 73 V C -1.757 174.506 176.094 0.282 0.000 1.051 73 V CA -1.440 61.096 62.300 0.393 0.000 0.830 73 V CB -0.834 31.291 31.823 0.504 0.000 1.080 73 V HN -0.086 8.433 8.190 0.548 0.000 0.467 74 K N 7.603 128.120 120.400 0.195 0.000 2.336 74 K HA -0.066 4.522 4.320 0.143 -0.183 0.290 74 K C 0.561 177.237 176.600 0.127 0.000 1.067 74 K CA -0.116 56.255 56.287 0.141 0.000 0.962 74 K CB -1.525 31.036 32.500 0.101 0.000 1.008 74 K HN 0.147 8.505 8.250 0.180 0.000 0.467 75 G N 4.684 113.558 108.800 0.124 0.000 2.255 75 G HA2 -0.409 3.609 3.960 0.097 0.000 0.239 75 G HA3 -0.409 3.611 3.960 0.100 0.000 0.239 75 G C -0.866 174.121 174.900 0.146 0.000 1.083 75 G CA -0.087 45.082 45.100 0.115 0.000 0.826 75 G HN 0.406 8.772 8.290 0.127 0.000 0.493 76 T N -0.472 114.191 114.554 0.181 0.000 2.919 76 T HA -0.088 4.405 4.350 0.238 0.000 0.302 76 T C 1.047 175.845 174.700 0.162 0.000 1.031 76 T CA 0.259 62.488 62.100 0.215 0.000 1.127 76 T CB 1.016 70.055 68.868 0.285 0.000 0.952 76 T HN -0.637 7.715 8.240 0.186 0.000 0.540 77 K N 5.785 126.289 120.400 0.173 0.000 2.589 77 K HA -0.121 4.261 4.320 0.103 0.000 0.192 77 K C -0.166 176.506 176.600 0.119 0.000 1.029 77 K CA 0.081 56.449 56.287 0.135 0.000 1.031 77 K CB -0.089 32.496 32.500 0.141 0.000 0.821 77 K HN 0.227 8.607 8.250 0.217 0.000 0.502 78 M N 1.573 121.249 119.600 0.126 0.000 2.193 78 M HA -0.083 4.422 4.480 0.042 0.000 0.342 78 M C -0.936 175.410 176.300 0.078 0.000 1.413 78 M CA -0.225 55.121 55.300 0.076 0.000 1.191 78 M CB 0.372 33.006 32.600 0.057 0.000 1.633 78 M HN -0.798 7.469 8.290 0.156 0.117 0.458 79 A N 9.592 132.451 122.820 0.066 0.000 3.026 79 A HA 0.031 4.384 4.320 0.055 0.000 0.272 79 A C -1.737 175.923 177.584 0.127 0.000 1.782 79 A CA -0.122 51.956 52.037 0.068 0.000 1.451 79 A CB -1.694 17.330 19.000 0.039 0.000 1.081 79 A HN 0.603 8.779 8.150 0.043 0.000 0.611 80 F N 2.146 122.054 119.950 -0.070 0.000 2.557 80 F HA 0.159 4.641 4.527 -0.076 0.000 0.316 80 F C -1.243 174.505 175.800 -0.087 0.000 1.141 80 F CA -0.290 57.657 58.000 -0.089 0.000 0.922 80 F CB 3.370 42.296 39.000 -0.123 0.000 1.194 80 F HN -0.460 7.851 8.300 0.142 0.075 0.443 81 A N 4.988 127.434 122.820 -0.624 0.000 1.970 81 A HA -0.043 4.116 4.320 -0.268 0.000 0.216 81 A C -0.817 176.445 177.584 -0.537 0.000 1.170 81 A CA 0.703 52.457 52.037 -0.472 0.000 0.645 81 A CB 0.361 19.146 19.000 -0.358 0.000 0.816 81 A HN 0.365 8.043 8.150 -0.786 0.000 0.447 82 G N -4.786 103.425 108.800 -0.983 0.000 2.379 82 G HA2 -0.105 3.851 3.960 -0.249 0.000 0.609 82 G HA3 -0.105 3.860 3.960 -0.264 -0.163 0.609 82 G C -1.327 173.383 174.900 -0.316 0.000 1.484 82 G CA -0.746 44.067 45.100 -0.478 0.000 0.921 82 G HN -0.826 6.234 8.290 -2.050 0.000 0.658 83 L N 2.334 123.549 121.223 -0.014 0.000 2.349 83 L HA 0.453 4.809 4.340 0.026 0.000 0.275 83 L C -0.309 176.559 176.870 -0.003 0.000 1.115 83 L CA -2.553 52.311 54.840 0.039 0.000 0.820 83 L CB 0.600 42.728 42.059 0.115 0.000 1.135 83 L HN 0.611 8.790 8.230 0.110 0.117 0.445 84 P HA 0.047 4.455 4.420 -0.021 0.000 0.215 84 P C -0.026 177.275 177.300 0.002 0.000 1.157 84 P CA 1.146 64.238 63.100 -0.013 0.000 0.869 84 P CB 0.433 32.121 31.700 -0.021 0.000 0.781 85 K N -0.865 119.540 120.400 0.008 0.000 2.144 85 K HA 0.103 4.429 4.320 0.010 0.000 0.270 85 K C 1.934 178.546 176.600 0.020 0.000 1.005 85 K CA -1.309 54.986 56.287 0.012 0.000 0.932 85 K CB 0.184 32.690 32.500 0.010 0.000 1.021 85 K HN -0.603 7.859 8.250 0.007 -0.208 0.462 86 I N 4.700 125.282 120.570 0.021 0.000 2.264 86 I HA -0.429 3.760 4.170 0.033 0.000 0.248 86 I C 1.129 177.262 176.117 0.027 0.000 1.111 86 I CA 2.625 63.941 61.300 0.027 0.000 1.382 86 I CB 0.030 38.046 38.000 0.027 0.000 1.060 86 I HN 0.518 8.738 8.210 0.018 0.000 0.418 87 E N -1.422 118.791 120.200 0.021 0.000 2.118 87 E HA -0.373 3.990 4.350 0.021 0.000 0.195 87 E C 2.413 179.026 176.600 0.021 0.000 0.992 87 E CA 3.652 60.064 56.400 0.020 0.000 0.804 87 E CB -1.025 28.684 29.700 0.014 0.000 0.741 87 E HN 0.401 8.740 8.360 0.018 0.032 0.458 88 D N -1.001 119.413 120.400 0.022 0.000 2.078 88 D HA -0.247 4.404 4.640 0.018 0.000 0.193 88 D C 2.153 178.473 176.300 0.034 0.000 0.990 88 D CA 3.216 57.232 54.000 0.025 0.000 0.827 88 D CB -0.190 40.627 40.800 0.029 0.000 0.975 88 D HN -0.470 7.734 8.370 0.023 0.179 0.451 89 R N -1.771 118.754 120.500 0.041 0.000 2.075 89 R HA -0.396 3.969 4.340 0.041 0.000 0.232 89 R C 2.225 178.549 176.300 0.041 0.000 1.126 89 R CA 3.037 59.163 56.100 0.043 0.000 0.963 89 R CB -1.091 29.239 30.300 0.049 0.000 0.858 89 R HN -0.823 7.470 8.270 0.039 0.000 0.435 90 A N -0.119 122.725 122.820 0.039 0.000 1.908 90 A HA -0.320 4.024 4.320 0.040 0.000 0.218 90 A C 2.316 179.923 177.584 0.038 0.000 1.181 90 A CA 3.137 55.196 52.037 0.037 0.000 0.627 90 A CB -0.907 18.112 19.000 0.033 0.000 0.818 90 A HN 0.388 8.561 8.150 0.037 0.000 0.445 91 N N -1.197 117.524 118.700 0.035 0.000 2.120 91 N HA -0.288 4.477 4.740 0.041 0.000 0.188 91 N C 2.211 177.755 175.510 0.058 0.000 1.024 91 N CA 2.666 55.738 53.050 0.038 0.000 0.852 91 N CB -0.425 38.074 38.487 0.021 0.000 1.003 91 N HN -0.256 8.143 8.380 0.030 0.000 0.424 92 L N 1.314 122.569 121.223 0.053 0.000 2.017 92 L HA -0.315 4.084 4.340 0.099 0.000 0.208 92 L C 1.569 178.504 176.870 0.108 0.000 1.073 92 L CA 3.374 58.268 54.840 0.089 0.000 0.745 92 L CB 0.019 42.121 42.059 0.071 0.000 0.894 92 L HN -0.512 7.742 8.230 0.040 0.000 0.432 93 I N -1.502 119.106 120.570 0.062 0.000 2.163 93 I HA -0.678 3.509 4.170 0.028 0.000 0.243 93 I C 1.671 177.808 176.117 0.034 0.000 1.085 93 I CA 4.156 65.480 61.300 0.040 0.000 1.347 93 I CB -0.391 37.632 38.000 0.038 0.000 1.044 93 I HN 0.208 8.450 8.210 0.054 0.000 0.408 94 A N -0.536 122.311 122.820 0.045 0.000 1.908 94 A HA -0.289 4.193 4.320 0.016 -0.152 0.218 94 A C 1.911 179.522 177.584 0.045 0.000 1.181 94 A CA 2.736 54.795 52.037 0.038 0.000 0.627 94 A CB -0.698 18.328 19.000 0.043 0.000 0.818 94 A HN -0.200 7.980 8.150 0.051 0.000 0.445 95 Y N 0.327 120.590 120.300 -0.062 0.000 2.036 95 Y HA -0.407 4.090 4.550 -0.088 0.000 0.273 95 Y C 1.155 176.966 175.900 -0.148 0.000 1.135 95 Y CA 3.636 61.674 58.100 -0.103 0.000 1.106 95 Y CB 0.458 38.852 38.460 -0.108 0.000 0.976 95 Y HN -0.474 7.833 8.280 0.179 0.079 0.483 96 L N -5.796 115.295 121.223 -0.220 0.000 2.627 96 L HA 0.271 4.481 4.340 -0.547 -0.198 0.233 96 L C 1.242 177.999 176.870 -0.189 0.000 1.144 96 L CA -0.654 53.987 54.840 -0.331 0.000 0.892 96 L CB -1.679 40.208 42.059 -0.286 0.000 1.039 96 L HN -0.104 8.153 8.230 0.045 0.000 0.442 97 E N 0.081 120.207 120.200 -0.123 0.000 2.017 97 E HA -0.374 3.931 4.350 -0.075 0.000 0.193 97 E C 1.342 177.865 176.600 -0.128 0.000 0.997 97 E CA 2.620 58.963 56.400 -0.094 0.000 0.804 97 E CB -0.392 29.278 29.700 -0.051 0.000 0.757 97 E HN -0.549 7.705 8.360 -0.097 0.048 0.448 98 G N -3.195 105.509 108.800 -0.160 0.000 2.411 98 G HA2 -0.090 3.797 3.960 -0.122 0.000 0.213 98 G HA3 -0.090 3.782 3.960 -0.146 0.000 0.213 98 G C 0.009 174.763 174.900 -0.244 0.000 1.166 98 G CA 0.002 45.002 45.100 -0.168 0.000 0.802 98 G HN -0.570 7.622 8.290 -0.163 0.000 0.533 99 Q N 2.614 122.161 119.800 -0.422 0.000 2.389 99 Q HA 0.060 4.189 4.340 -0.352 0.000 0.244 99 Q C -1.373 174.353 176.000 -0.457 0.000 1.056 99 Q CA -0.639 54.846 55.803 -0.530 0.000 0.908 99 Q CB -0.478 27.644 28.738 -1.027 0.000 1.273 99 Q HN 0.033 7.904 8.270 -0.487 0.106 0.471 100 Q N 0.000 119.634 119.800 -0.276 0.000 2.315 100 Q HA 0.000 4.212 4.340 -0.214 0.000 0.214 100 Q CA 0.000 55.685 55.803 -0.197 0.000 1.022 100 Q CB 0.000 28.646 28.738 -0.152 0.000 1.108 100 Q HN 0.000 8.134 8.270 -0.227 0.000 0.481