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 2hv1_1_A DATA FIRST_RESID 7 DATA SEQUENCE CQPTEFISRH NIEGIFTFVD HRCVATVGYQ PQELLGKNIV EFCHPEDQQL DATA SEQUENCE LRDSFQQVVK LKGQVLSVMF RFRSKNQEWL WMRTSSFTFQ NPYSDEIEYI DATA SEQUENCE ICTNTNVK 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 7 C HA 0.000 4.461 4.460 0.002 0.000 0.325 7 C C 0.000 174.996 174.990 0.010 0.000 1.270 7 C CA 0.000 59.021 59.018 0.005 0.000 1.963 7 C CB 0.000 27.743 27.740 0.005 0.000 2.134 8 Q N 4.706 124.511 119.800 0.009 0.000 2.307 8 Q HA 0.230 4.583 4.340 0.023 0.000 0.259 8 Q C -1.537 174.476 176.000 0.021 0.000 0.998 8 Q CA -1.372 54.441 55.803 0.016 0.000 0.923 8 Q CB 0.210 28.952 28.738 0.007 0.000 1.196 8 Q HN 0.065 8.336 8.270 0.003 0.000 0.416 9 P HA 0.086 4.523 4.420 0.028 0.000 0.274 9 P C -0.148 177.185 177.300 0.055 0.000 1.237 9 P CA -0.698 62.424 63.100 0.037 0.000 0.793 9 P CB 0.648 32.370 31.700 0.036 0.000 0.977 10 T N 0.687 115.275 114.554 0.055 0.000 3.820 10 T HA -0.028 4.376 4.350 0.089 0.000 0.224 10 T C -1.134 173.630 174.700 0.107 0.000 0.869 10 T CA 0.019 62.166 62.100 0.080 0.000 0.932 10 T CB -1.901 67.002 68.868 0.059 0.000 1.259 10 T HN 0.337 8.602 8.240 0.042 0.000 0.676 11 E N 2.297 122.579 120.200 0.137 0.000 2.321 11 E HA 0.879 5.528 4.350 0.065 -0.260 0.278 11 E C -2.539 174.189 176.600 0.212 0.000 0.902 11 E CA -1.384 55.082 56.400 0.110 0.000 0.758 11 E CB 3.818 33.539 29.700 0.035 0.000 1.213 11 E HN -0.426 7.914 8.360 0.133 0.099 0.426 12 F N -1.801 118.142 119.950 -0.013 0.000 2.654 12 F HA 0.405 4.927 4.527 -0.009 0.000 0.308 12 F C -2.951 172.859 175.800 0.017 0.000 1.108 12 F CA -2.505 55.488 58.000 -0.011 0.000 0.957 12 F CB 2.480 41.458 39.000 -0.037 0.000 1.309 12 F HN 0.521 8.572 8.300 -0.240 0.105 0.446 13 I N 0.907 121.543 120.570 0.111 0.000 2.371 13 I HA 0.154 4.430 4.170 -0.028 -0.122 0.290 13 I C -0.386 175.829 176.117 0.164 0.000 1.028 13 I CA -1.701 59.635 61.300 0.060 0.000 1.345 13 I CB -0.146 37.910 38.000 0.092 0.000 1.407 13 I HN -0.056 8.575 8.210 0.199 -0.301 0.501 14 S N 7.829 123.617 115.700 0.145 0.000 2.528 14 S HA 0.310 5.083 4.470 0.504 0.000 0.303 14 S C -1.282 173.490 174.600 0.287 0.000 1.123 14 S CA -0.688 57.754 58.200 0.403 0.000 1.138 14 S CB 0.445 63.994 63.200 0.582 0.000 0.984 14 S HN 1.063 9.292 8.310 0.054 0.114 0.474 15 R N 7.286 127.922 120.500 0.228 0.000 2.210 15 R HA 0.167 4.419 4.340 -0.148 0.000 0.338 15 R C -1.356 174.935 176.300 -0.014 0.000 1.062 15 R CA -0.200 55.877 56.100 -0.038 0.000 0.902 15 R CB 0.314 30.530 30.300 -0.139 0.000 1.050 15 R HN 0.024 8.470 8.270 0.292 0.000 0.461 16 H N 2.360 121.336 119.070 -0.157 0.000 3.016 16 H HA 0.687 5.235 4.556 -0.178 -0.099 0.362 16 H C -1.411 173.825 175.328 -0.153 0.000 1.233 16 H CA -2.321 53.562 56.048 -0.275 0.000 1.124 16 H CB 2.839 32.130 29.762 -0.784 0.000 1.850 16 H HN 0.156 8.126 8.280 -0.517 0.000 0.549 17 N N 0.517 119.241 118.700 0.041 0.000 2.322 17 N HA 0.057 4.831 4.740 0.056 0.000 0.270 17 N C 1.262 176.780 175.510 0.013 0.000 1.286 17 N CA -1.227 51.845 53.050 0.038 0.000 0.948 17 N CB 1.440 39.953 38.487 0.042 0.000 1.164 17 N HN -0.065 8.340 8.380 0.042 0.000 0.551 18 I N -6.626 113.925 120.570 -0.033 0.000 2.454 18 I HA -0.348 3.749 4.170 -0.122 0.000 0.254 18 I C 0.201 176.258 176.117 -0.100 0.000 1.156 18 I CA 2.557 63.811 61.300 -0.078 0.000 1.433 18 I CB -0.267 37.704 38.000 -0.048 0.000 1.082 18 I HN 0.347 8.547 8.210 -0.016 0.000 0.432 19 E N -0.890 119.268 120.200 -0.070 0.000 2.158 19 E HA -0.200 4.116 4.350 -0.058 0.000 0.191 19 E C 0.322 176.835 176.600 -0.146 0.000 0.982 19 E CA 0.895 57.251 56.400 -0.073 0.000 0.823 19 E CB 0.342 30.022 29.700 -0.033 0.000 0.766 19 E HN -0.170 8.273 8.360 -0.040 -0.107 0.468 20 G N -3.693 104.971 108.800 -0.226 0.000 2.229 20 G HA2 -0.230 3.120 3.960 -1.016 0.000 0.189 20 G HA3 -0.230 3.498 3.960 -0.387 0.000 0.189 20 G C -0.373 174.262 174.900 -0.441 0.000 1.000 20 G CA -0.545 44.247 45.100 -0.514 0.000 0.663 20 G HN -0.467 7.834 8.290 -0.126 -0.086 0.493 21 I N 3.653 124.135 120.570 -0.147 0.000 2.581 21 I HA 0.036 4.574 4.170 0.115 -0.299 0.285 21 I C -0.191 175.940 176.117 0.023 0.000 1.129 21 I CA -1.077 60.230 61.300 0.012 0.000 1.397 21 I CB -2.098 35.938 38.000 0.060 0.000 1.399 21 I HN -0.471 7.805 8.210 -0.096 -0.124 0.537 22 F N 8.492 128.532 119.950 0.151 0.000 2.495 22 F HA 0.018 4.829 4.527 0.230 -0.146 0.365 22 F C 1.126 176.996 175.800 0.117 0.000 1.090 22 F CA 1.110 59.211 58.000 0.168 0.000 1.235 22 F CB 0.197 39.294 39.000 0.162 0.000 1.119 22 F HN -0.206 8.424 8.300 0.550 0.000 0.562 23 T N 3.570 118.266 114.554 0.236 0.000 3.023 23 T HA 0.022 4.469 4.350 0.162 0.000 0.249 23 T C -0.721 174.127 174.700 0.246 0.000 1.050 23 T CA 1.373 63.569 62.100 0.160 0.000 1.088 23 T CB 1.038 69.926 68.868 0.033 0.000 0.946 23 T HN 0.862 9.105 8.240 0.197 0.115 0.480 24 F N 2.193 122.169 119.950 0.043 0.000 2.630 24 F HA 0.187 4.731 4.527 0.029 0.000 0.325 24 F C -2.798 173.058 175.800 0.094 0.000 1.184 24 F CA -0.708 57.302 58.000 0.018 0.000 1.011 24 F CB 3.264 42.211 39.000 -0.090 0.000 1.268 24 F HN -0.422 8.042 8.300 0.274 0.000 0.480 25 V N 6.357 126.041 119.914 -0.383 0.000 2.667 25 V HA 0.345 4.465 4.120 -0.001 0.000 0.308 25 V C -1.036 174.784 176.094 -0.457 0.000 1.048 25 V CA -2.035 60.116 62.300 -0.247 0.000 0.928 25 V CB 1.969 33.674 31.823 -0.196 0.000 1.004 25 V HN 0.114 8.002 8.190 -0.504 0.000 0.444 26 D N 3.599 123.907 120.400 -0.154 0.000 2.369 26 D HA -0.066 4.403 4.640 -0.285 0.000 0.241 26 D C 0.241 176.475 176.300 -0.111 0.000 1.271 26 D CA -0.008 53.913 54.000 -0.132 0.000 0.942 26 D CB 1.687 42.579 40.800 0.153 0.000 1.129 26 D HN -0.281 8.142 8.370 0.087 0.000 0.476 27 H N -1.087 117.903 119.070 -0.134 0.000 2.547 27 H HA 0.070 4.517 4.556 -0.183 0.000 0.272 27 H C 1.642 176.885 175.328 -0.143 0.000 0.971 27 H CA 1.803 57.765 56.048 -0.142 0.000 1.245 27 H CB 0.881 30.589 29.762 -0.089 0.000 1.440 27 H HN 0.272 8.525 8.280 -0.045 0.000 0.540 28 R N -0.827 119.687 120.500 0.024 0.000 2.323 28 R HA -0.005 4.531 4.340 -0.017 -0.206 0.198 28 R C 0.883 177.068 176.300 -0.192 0.000 0.988 28 R CA 1.694 57.785 56.100 -0.015 0.000 1.041 28 R CB -0.239 30.111 30.300 0.084 0.000 0.926 28 R HN 0.168 8.837 8.270 0.061 -0.363 0.476 29 C N -3.352 115.652 119.300 -0.493 0.000 2.422 29 C HA -0.268 3.109 4.460 -1.804 0.000 0.279 29 C C 0.873 175.547 174.990 -0.526 0.000 1.305 29 C CA 3.188 61.549 59.018 -1.095 0.000 1.757 29 C CB -0.693 26.292 27.740 -1.258 0.000 1.962 29 C HN -0.258 7.675 8.230 -0.353 0.085 0.499 30 V N 0.725 120.454 119.914 -0.308 0.000 2.626 30 V HA -0.342 3.550 4.120 -0.187 0.116 0.252 30 V C 1.825 177.838 176.094 -0.134 0.000 1.067 30 V CA 3.285 65.468 62.300 -0.195 0.000 1.081 30 V CB -0.487 31.236 31.823 -0.166 0.000 0.686 30 V HN -0.627 7.376 8.190 -0.282 0.018 0.468 31 A N -1.590 121.159 122.820 -0.118 0.000 2.081 31 A HA -0.029 4.258 4.320 -0.054 0.000 0.214 31 A C 0.941 178.504 177.584 -0.034 0.000 1.158 31 A CA 2.435 54.436 52.037 -0.060 0.000 0.724 31 A CB -0.315 18.664 19.000 -0.034 0.000 0.826 31 A HN -0.479 7.444 8.150 -0.142 0.142 0.463 32 T N -0.442 114.080 114.554 -0.054 0.000 2.818 32 T HA -0.229 4.153 4.350 0.053 0.000 0.246 32 T C 1.335 176.048 174.700 0.022 0.000 1.036 32 T CA 3.166 65.280 62.100 0.023 0.000 1.160 32 T CB 0.749 69.708 68.868 0.153 0.000 0.869 32 T HN -0.459 7.559 8.240 -0.135 0.141 0.419 33 V N -5.744 114.153 119.914 -0.028 0.000 3.635 33 V HA 0.396 4.570 4.120 0.090 0.000 0.266 33 V C 0.086 176.216 176.094 0.060 0.000 1.316 33 V CA -0.584 61.753 62.300 0.062 0.000 1.060 33 V CB 0.928 32.839 31.823 0.147 0.000 0.820 33 V HN -0.165 7.931 8.190 -0.157 0.000 0.447 34 G N -0.666 108.117 108.800 -0.030 0.000 2.176 34 G HA2 -0.482 3.592 3.960 -0.094 0.000 0.253 34 G HA3 -0.482 3.452 3.960 -0.042 0.000 0.253 34 G C -0.908 173.937 174.900 -0.092 0.000 0.979 34 G CA 0.550 45.614 45.100 -0.059 0.000 0.641 34 G HN -0.331 7.838 8.290 -0.097 0.063 0.530 35 Y N 1.009 121.178 120.300 -0.218 0.000 2.319 35 Y HA -0.057 4.478 4.550 -0.224 -0.119 0.328 35 Y C -0.223 175.503 175.900 -0.290 0.000 1.133 35 Y CA 0.537 58.483 58.100 -0.257 0.000 1.265 35 Y CB 0.748 39.031 38.460 -0.295 0.000 1.218 35 Y HN -0.694 7.560 8.280 0.076 0.072 0.508 36 Q N 4.035 123.700 119.800 -0.225 0.000 2.340 36 Q HA 0.246 4.469 4.340 -0.195 0.000 0.249 36 Q C -0.747 175.151 176.000 -0.171 0.000 0.957 36 Q CA -1.540 54.146 55.803 -0.195 0.000 0.882 36 Q CB -0.877 27.747 28.738 -0.190 0.000 1.235 36 Q HN 0.465 8.912 8.270 -0.360 -0.393 0.439 37 P HA -0.231 4.055 4.420 -0.223 0.000 0.216 37 P C 0.664 177.895 177.300 -0.115 0.000 1.150 37 P CA 2.857 65.856 63.100 -0.167 0.000 0.837 37 P CB 0.212 31.832 31.700 -0.133 0.000 0.786 38 Q N -5.503 114.248 119.800 -0.083 0.000 2.364 38 Q HA -0.242 4.090 4.340 -0.012 0.000 0.207 38 Q C 1.003 176.989 176.000 -0.022 0.000 0.970 38 Q CA 2.443 58.224 55.803 -0.038 0.000 0.888 38 Q CB -1.068 27.649 28.738 -0.035 0.000 0.951 38 Q HN 0.476 8.669 8.270 -0.096 0.019 0.469 39 E N -2.500 117.667 120.200 -0.054 0.000 2.170 39 E HA -0.177 4.189 4.350 0.026 0.000 0.191 39 E C 0.902 177.517 176.600 0.025 0.000 0.981 39 E CA 1.217 57.612 56.400 -0.010 0.000 0.830 39 E CB 0.217 29.884 29.700 -0.056 0.000 0.775 39 E HN -0.380 7.736 8.360 -0.094 0.188 0.470 40 L N -2.820 118.343 121.223 -0.100 0.000 2.341 40 L HA -0.002 4.312 4.340 -0.044 0.000 0.214 40 L C -0.074 176.871 176.870 0.126 0.000 1.115 40 L CA 0.333 55.064 54.840 -0.182 0.000 0.820 40 L CB 0.091 41.641 42.059 -0.848 0.000 0.944 40 L HN -0.690 7.454 8.230 -0.144 0.000 0.452 41 L N -2.028 119.259 121.223 0.106 0.000 2.562 41 L HA -0.403 4.277 4.340 0.256 -0.186 0.271 41 L C 1.012 177.999 176.870 0.195 0.000 1.167 41 L CA 1.079 56.026 54.840 0.179 0.000 0.917 41 L CB -1.167 40.959 42.059 0.110 0.000 1.187 41 L HN -0.749 7.465 8.230 0.025 0.030 0.482 42 G N 2.795 111.731 108.800 0.227 0.000 2.176 42 G HA2 -0.369 3.683 3.960 0.154 0.000 0.253 42 G HA3 -0.369 3.679 3.960 0.146 0.000 0.253 42 G C -0.230 174.793 174.900 0.206 0.000 0.979 42 G CA 0.168 45.376 45.100 0.180 0.000 0.641 42 G HN -0.083 8.368 8.290 0.268 0.000 0.530 43 K N 0.255 120.842 120.400 0.311 0.000 2.185 43 K HA 0.313 4.764 4.320 0.218 0.000 0.240 43 K C -1.186 175.649 176.600 0.391 0.000 0.983 43 K CA -2.180 54.313 56.287 0.344 0.000 0.873 43 K CB 2.985 35.803 32.500 0.530 0.000 1.118 43 K HN -0.275 8.012 8.250 0.370 0.186 0.441 44 N N 0.452 119.293 118.700 0.235 0.000 2.456 44 N HA 0.203 5.075 4.740 0.101 -0.071 0.288 44 N C 1.292 176.991 175.510 0.314 0.000 1.059 44 N CA -0.224 52.921 53.050 0.158 0.000 0.946 44 N CB 1.035 39.534 38.487 0.019 0.000 1.150 44 N HN 0.687 9.594 8.380 0.121 -0.454 0.479 45 I N 5.114 125.896 120.570 0.353 0.000 2.361 45 I HA -0.291 4.512 4.170 1.055 0.000 0.251 45 I C 0.493 176.833 176.117 0.371 0.000 1.133 45 I CA 3.023 64.700 61.300 0.628 0.000 1.413 45 I CB 0.225 38.511 38.000 0.477 0.000 1.073 45 I HN -0.263 7.962 8.210 0.026 0.000 0.424 46 V N -0.900 119.104 119.914 0.150 0.000 2.759 46 V HA -0.403 3.727 4.120 0.016 0.000 0.256 46 V C 1.219 177.263 176.094 -0.084 0.000 1.080 46 V CA 2.756 65.071 62.300 0.025 0.000 1.101 46 V CB 0.039 31.864 31.823 0.004 0.000 0.698 46 V HN -0.037 8.201 8.190 0.120 0.024 0.477 47 E N -0.597 119.480 120.200 -0.204 0.000 2.347 47 E HA -0.224 3.940 4.350 -0.309 0.000 0.196 47 E C 0.113 176.299 176.600 -0.690 0.000 1.008 47 E CA 2.322 58.429 56.400 -0.489 0.000 0.852 47 E CB 0.247 29.511 29.700 -0.726 0.000 0.783 47 E HN -0.467 7.649 8.360 -0.121 0.171 0.505 48 F N -4.950 114.903 119.950 -0.160 0.000 2.735 48 F HA 0.230 4.562 4.527 -0.326 0.000 0.304 48 F C -1.747 173.670 175.800 -0.637 0.000 1.119 48 F CA -1.252 56.454 58.000 -0.490 0.000 1.280 48 F CB -0.018 38.480 39.000 -0.838 0.000 0.994 48 F HN -0.592 7.447 8.300 -0.160 0.165 0.520 49 C N -0.048 119.210 119.300 -0.072 0.000 2.470 49 C HA 0.295 4.853 4.460 0.163 0.000 0.341 49 C C -0.939 174.159 174.990 0.179 0.000 1.190 49 C CA -1.906 57.172 59.018 0.100 0.000 1.904 49 C CB 2.296 30.046 27.740 0.018 0.000 2.354 49 C HN -0.623 7.402 8.230 -0.067 0.165 0.509 50 H N 5.795 124.842 119.070 -0.037 0.000 3.107 50 H HA 0.000 3.780 4.556 -1.294 0.000 0.301 50 H C -0.560 174.543 175.328 -0.375 0.000 0.981 50 H CA 0.389 56.094 56.048 -0.571 0.000 1.443 50 H CB 1.431 30.855 29.762 -0.565 0.000 1.479 50 H HN 0.197 8.666 8.280 0.315 0.000 0.564 51 P HA -0.297 4.232 4.420 -0.241 -0.253 0.216 51 P C 1.009 178.077 177.300 -0.386 0.000 1.157 51 P CA 2.664 65.531 63.100 -0.387 0.000 0.880 51 P CB 0.228 31.705 31.700 -0.371 0.000 0.791 52 E N -4.905 114.944 120.200 -0.585 0.000 2.511 52 E HA -0.116 4.077 4.350 -0.261 0.000 0.196 52 E C -0.075 176.390 176.600 -0.226 0.000 1.066 52 E CA 1.605 57.782 56.400 -0.373 0.000 0.871 52 E CB -1.211 28.254 29.700 -0.391 0.000 0.863 52 E HN 0.454 8.220 8.360 -0.989 0.000 0.520 53 D N -2.406 117.868 120.400 -0.210 0.000 2.503 53 D HA 0.301 4.905 4.640 -0.061 0.000 0.218 53 D C 0.053 176.270 176.300 -0.138 0.000 1.183 53 D CA 0.462 54.409 54.000 -0.088 0.000 0.827 53 D CB 0.725 41.540 40.800 0.024 0.000 1.034 53 D HN 0.144 8.109 8.370 -0.303 0.223 0.510 54 Q N 0.644 120.347 119.800 -0.160 0.000 2.079 54 Q HA -0.334 3.891 4.340 -0.191 0.000 0.200 54 Q C 1.733 177.646 176.000 -0.146 0.000 0.974 54 Q CA 3.719 59.426 55.803 -0.160 0.000 0.840 54 Q CB 0.094 28.753 28.738 -0.132 0.000 0.898 54 Q HN -0.630 7.363 8.270 -0.180 0.169 0.430 55 Q N -0.680 119.053 119.800 -0.113 0.000 2.124 55 Q HA -0.292 4.005 4.340 -0.071 0.000 0.202 55 Q C 1.545 177.487 176.000 -0.096 0.000 0.977 55 Q CA 3.067 58.819 55.803 -0.085 0.000 0.850 55 Q CB -0.996 27.704 28.738 -0.064 0.000 0.901 55 Q HN 0.139 8.341 8.270 -0.113 0.000 0.429 56 L N -1.164 119.997 121.223 -0.103 0.000 2.042 56 L HA -0.303 4.003 4.340 -0.057 0.000 0.210 56 L C 1.446 178.202 176.870 -0.190 0.000 1.076 56 L CA 3.038 57.822 54.840 -0.093 0.000 0.749 56 L CB -0.468 41.569 42.059 -0.037 0.000 0.893 56 L HN -0.296 7.790 8.230 -0.099 0.085 0.432 57 L N -2.145 118.878 121.223 -0.332 0.000 2.027 57 L HA -0.445 3.476 4.340 -0.698 0.000 0.206 57 L C 1.894 178.429 176.870 -0.558 0.000 1.074 57 L CA 3.211 57.672 54.840 -0.632 0.000 0.745 57 L CB -0.509 41.075 42.059 -0.792 0.000 0.898 57 L HN -0.566 7.386 8.230 -0.293 0.102 0.433 58 R N -0.486 119.883 120.500 -0.220 0.000 2.083 58 R HA -0.496 3.970 4.340 0.210 0.000 0.237 58 R C 1.780 178.093 176.300 0.021 0.000 1.137 58 R CA 3.950 60.056 56.100 0.011 0.000 0.951 58 R CB -0.313 29.999 30.300 0.020 0.000 0.851 58 R HN -0.039 8.113 8.270 -0.196 0.000 0.434 59 D N -2.007 118.373 120.400 -0.034 0.000 2.123 59 D HA -0.241 4.409 4.640 0.017 0.000 0.196 59 D C 2.399 178.702 176.300 0.006 0.000 0.992 59 D CA 3.389 57.385 54.000 -0.007 0.000 0.833 59 D CB -0.203 40.586 40.800 -0.019 0.000 0.954 59 D HN 0.371 8.589 8.370 -0.067 0.111 0.455 60 S N 0.624 116.293 115.700 -0.052 0.000 2.406 60 S HA -0.207 4.273 4.470 0.018 0.000 0.228 60 S C 2.129 176.775 174.600 0.076 0.000 1.020 60 S CA 3.514 61.699 58.200 -0.026 0.000 0.965 60 S CB 0.033 63.176 63.200 -0.095 0.000 0.798 60 S HN -0.608 7.630 8.310 -0.119 0.000 0.488 61 F N 2.928 122.894 119.950 0.026 0.000 2.113 61 F HA -0.331 4.232 4.527 0.061 0.000 0.297 61 F C 2.228 178.044 175.800 0.027 0.000 1.103 61 F CA 2.340 60.363 58.000 0.038 0.000 1.248 61 F CB -0.661 38.355 39.000 0.027 0.000 0.999 61 F HN 0.168 8.328 8.300 -0.041 0.115 0.475 62 Q N -3.158 116.775 119.800 0.220 0.000 2.226 62 Q HA -0.360 4.041 4.340 0.101 0.000 0.204 62 Q C 2.799 178.852 176.000 0.088 0.000 0.975 62 Q CA 2.432 58.305 55.803 0.116 0.000 0.866 62 Q CB -0.929 27.857 28.738 0.079 0.000 0.915 62 Q HN 0.161 8.561 8.270 0.215 0.000 0.440 63 Q N 0.268 120.123 119.800 0.092 0.000 2.046 63 Q HA -0.318 4.053 4.340 0.052 0.000 0.200 63 Q C 2.410 178.456 176.000 0.076 0.000 0.975 63 Q CA 3.473 59.318 55.803 0.069 0.000 0.836 63 Q CB -0.076 28.699 28.738 0.061 0.000 0.896 63 Q HN -0.441 7.772 8.270 0.105 0.119 0.428 64 V N 0.393 120.373 119.914 0.111 0.000 2.594 64 V HA -0.357 3.818 4.120 0.091 0.000 0.253 64 V C 1.559 177.688 176.094 0.058 0.000 1.069 64 V CA 3.015 65.378 62.300 0.105 0.000 1.082 64 V CB -0.101 31.819 31.823 0.160 0.000 0.680 64 V HN 0.042 8.320 8.190 0.146 0.000 0.469 65 V N 0.586 120.532 119.914 0.053 0.000 2.379 65 V HA -0.486 3.622 4.120 -0.019 0.000 0.245 65 V C 1.177 177.272 176.094 0.002 0.000 1.044 65 V CA 4.002 66.307 62.300 0.010 0.000 1.036 65 V CB -0.213 31.617 31.823 0.012 0.000 0.664 65 V HN -0.572 7.538 8.190 0.084 0.130 0.453 66 K N -1.272 119.139 120.400 0.019 0.000 2.217 66 K HA -0.205 4.116 4.320 0.003 0.000 0.202 66 K C 1.488 178.096 176.600 0.012 0.000 1.051 66 K CA 2.424 58.719 56.287 0.012 0.000 0.952 66 K CB 0.316 32.828 32.500 0.019 0.000 0.736 66 K HN -0.637 7.545 8.250 0.034 0.088 0.453 67 L N -2.547 118.690 121.223 0.024 0.000 2.044 67 L HA -0.190 4.166 4.340 0.027 0.000 0.205 67 L C 0.116 176.996 176.870 0.016 0.000 1.075 67 L CA 1.130 55.988 54.840 0.029 0.000 0.747 67 L CB 0.637 42.727 42.059 0.052 0.000 0.903 67 L HN -0.371 7.763 8.230 0.033 0.115 0.435 68 K N -4.017 116.382 120.400 -0.002 0.000 6.236 68 K HA -0.484 3.787 4.320 -0.082 0.000 0.607 68 K C 0.000 176.593 176.600 -0.013 0.000 1.570 68 K CA 0.689 56.950 56.287 -0.042 0.000 1.551 68 K CB -1.237 31.232 32.500 -0.052 0.000 1.812 68 K HN -0.224 7.920 8.250 0.002 0.107 0.338 69 G N 0.822 109.610 108.800 -0.020 0.000 2.299 69 G HA2 -0.527 3.642 3.960 0.170 0.000 0.237 69 G HA3 -0.527 3.567 3.960 0.140 -0.050 0.237 69 G C -1.057 174.034 174.900 0.318 0.000 1.027 69 G CA 0.325 45.522 45.100 0.162 0.000 0.619 69 G HN 0.506 8.731 8.290 -0.107 0.000 0.513 70 Q N 1.319 121.226 119.800 0.179 0.000 2.307 70 Q HA 0.008 4.441 4.340 0.155 0.000 0.261 70 Q C -0.314 175.805 176.000 0.200 0.000 1.051 70 Q CA -1.124 54.776 55.803 0.161 0.000 0.911 70 Q CB 0.299 29.093 28.738 0.095 0.000 1.227 70 Q HN -0.350 7.879 8.270 0.109 0.106 0.418 71 V N 7.654 127.695 119.914 0.211 0.000 2.450 71 V HA -0.089 4.447 4.120 0.288 -0.243 0.281 71 V C -1.203 174.973 176.094 0.137 0.000 1.019 71 V CA 0.149 62.569 62.300 0.201 0.000 1.062 71 V CB 0.195 32.087 31.823 0.115 0.000 0.979 71 V HN 0.296 8.590 8.190 0.173 0.000 0.477 72 L N 9.540 130.852 121.223 0.149 0.000 2.295 72 L HA 0.414 4.812 4.340 0.097 0.000 0.281 72 L C -1.879 175.066 176.870 0.124 0.000 1.018 72 L CA -1.156 53.756 54.840 0.120 0.000 0.841 72 L CB 2.082 44.211 42.059 0.117 0.000 1.218 72 L HN 0.893 9.136 8.230 0.184 0.098 0.424 73 S N 8.124 123.883 115.700 0.099 0.000 2.400 73 S HA 0.222 4.990 4.470 0.114 -0.230 0.295 73 S C -0.858 173.807 174.600 0.108 0.000 1.113 73 S CA 0.360 58.618 58.200 0.097 0.000 1.064 73 S CB -0.259 62.980 63.200 0.065 0.000 0.990 73 S HN 0.455 8.814 8.310 0.083 0.000 0.502 74 V N 6.591 126.593 119.914 0.148 0.000 2.427 74 V HA 0.272 4.480 4.120 0.147 0.000 0.286 74 V C -2.178 174.076 176.094 0.267 0.000 1.034 74 V CA -1.610 60.804 62.300 0.189 0.000 0.893 74 V CB 2.436 34.351 31.823 0.153 0.000 0.982 74 V HN 0.799 8.994 8.190 0.168 0.097 0.452 75 M N 8.270 128.024 119.600 0.257 0.000 2.129 75 M HA 0.576 5.319 4.480 0.105 -0.200 0.348 75 M C -1.006 175.557 176.300 0.439 0.000 1.116 75 M CA -0.548 54.909 55.300 0.262 0.000 1.022 75 M CB 0.892 33.636 32.600 0.240 0.000 1.599 75 M HN 0.306 8.730 8.290 0.224 0.000 0.449 76 F N 1.364 121.450 119.950 0.226 0.000 2.950 76 F HA 0.542 5.028 4.527 -0.069 0.000 0.327 76 F C -2.921 172.739 175.800 -0.233 0.000 1.197 76 F CA -2.494 55.499 58.000 -0.012 0.000 0.954 76 F CB 1.940 40.942 39.000 0.004 0.000 1.442 76 F HN 0.716 8.796 8.300 -0.367 0.000 0.509 77 R N -0.660 119.740 120.500 -0.167 0.000 2.343 77 R HA 0.757 5.035 4.340 -0.381 -0.167 0.320 77 R C -1.792 174.716 176.300 0.348 0.000 0.956 77 R CA -1.207 54.735 56.100 -0.264 0.000 0.836 77 R CB 2.003 31.882 30.300 -0.703 0.000 1.151 77 R HN 0.489 8.790 8.270 0.053 0.000 0.450 78 F N 4.729 124.788 119.950 0.183 0.000 2.432 78 F HA 0.383 5.319 4.527 0.526 -0.093 0.329 78 F C -1.739 174.213 175.800 0.252 0.000 1.076 78 F CA -1.276 56.929 58.000 0.342 0.000 1.018 78 F CB 4.317 43.457 39.000 0.234 0.000 1.201 78 F HN 0.908 9.350 8.300 0.236 0.000 0.489 79 R N 5.742 126.083 120.500 -0.264 0.000 2.221 79 R HA 0.670 4.941 4.340 -0.592 -0.286 0.327 79 R C -0.558 175.615 176.300 -0.212 0.000 1.033 79 R CA -0.970 54.855 56.100 -0.458 0.000 0.887 79 R CB 1.457 31.376 30.300 -0.635 0.000 1.057 79 R HN 0.465 8.105 8.270 -0.887 0.097 0.455 80 S N 5.436 121.079 115.700 -0.094 0.000 2.671 80 S HA 0.125 4.780 4.470 0.221 -0.053 0.272 80 S C 0.720 175.444 174.600 0.207 0.000 1.174 80 S CA -0.691 57.571 58.200 0.102 0.000 1.004 80 S CB 2.064 65.290 63.200 0.043 0.000 1.077 80 S HN 0.582 8.756 8.310 -0.227 0.000 0.553 81 K N -0.333 120.180 120.400 0.189 0.000 2.439 81 K HA -0.132 4.149 4.320 -0.065 0.000 0.197 81 K C 0.616 177.180 176.600 -0.060 0.000 1.041 81 K CA 0.964 57.233 56.287 -0.030 0.000 0.970 81 K CB -0.414 31.968 32.500 -0.197 0.000 0.773 81 K HN 0.094 8.440 8.250 0.160 0.000 0.479 82 N N -1.779 116.893 118.700 -0.047 0.000 2.398 82 N HA 0.039 4.737 4.740 -0.069 0.000 0.188 82 N C -0.441 175.004 175.510 -0.108 0.000 1.122 82 N CA 0.276 53.284 53.050 -0.071 0.000 0.866 82 N CB 0.274 38.726 38.487 -0.058 0.000 0.970 82 N HN -0.614 7.694 8.380 -0.022 0.059 0.462 83 Q N -6.477 113.235 119.800 -0.146 0.000 2.493 83 Q HA -0.433 3.776 4.340 -0.313 -0.057 0.260 83 Q C -1.763 173.940 176.000 -0.496 0.000 0.905 83 Q CA 1.435 57.072 55.803 -0.277 0.000 1.140 83 Q CB -2.558 26.080 28.738 -0.166 0.000 1.435 83 Q HN -0.004 8.003 8.270 -0.089 0.210 0.581 84 E N -3.559 116.388 120.200 -0.422 0.000 2.267 84 E HA 0.116 4.192 4.350 -0.456 0.000 0.258 84 E C -1.387 174.857 176.600 -0.593 0.000 1.074 84 E CA -1.559 54.585 56.400 -0.426 0.000 0.915 84 E CB 2.265 31.880 29.700 -0.142 0.000 1.186 84 E HN -0.680 7.476 8.360 -0.274 0.039 0.439 85 W N -1.179 120.095 121.300 -0.043 0.000 2.362 85 W HA 0.632 5.488 4.660 -0.080 -0.244 0.316 85 W C -0.311 176.130 176.519 -0.131 0.000 1.024 85 W CA -1.765 55.505 57.345 -0.124 0.000 1.270 85 W CB 1.051 30.342 29.460 -0.282 0.000 1.273 85 W HN 0.115 8.294 8.180 -0.003 0.000 0.424 86 L N -2.311 118.978 121.223 0.110 0.000 2.334 86 L HA 0.643 5.051 4.340 0.114 0.000 0.272 86 L C -0.884 175.996 176.870 0.017 0.000 1.020 86 L CA -2.034 52.860 54.840 0.090 0.000 0.812 86 L CB 2.770 44.899 42.059 0.116 0.000 1.264 86 L HN 0.515 8.836 8.230 0.152 0.000 0.439 87 W N 1.282 122.598 121.300 0.026 0.000 2.388 87 W HA 0.326 5.168 4.660 -0.048 -0.212 0.308 87 W C -0.686 175.766 176.519 -0.112 0.000 1.263 87 W CA 0.056 57.376 57.345 -0.041 0.000 1.286 87 W CB 0.445 29.888 29.460 -0.029 0.000 1.294 87 W HN 0.269 8.565 8.180 0.350 0.094 0.493 88 M N 4.856 124.405 119.600 -0.085 0.000 2.395 88 M HA 0.488 5.023 4.480 -0.076 -0.101 0.307 88 M C -2.424 173.673 176.300 -0.338 0.000 1.091 88 M CA -1.023 54.140 55.300 -0.228 0.000 0.919 88 M CB 5.050 37.444 32.600 -0.343 0.000 1.662 88 M HN 1.141 9.173 8.290 -0.254 0.106 0.440 89 R N 6.892 127.297 120.500 -0.157 0.000 2.215 89 R HA 0.551 5.045 4.340 -0.058 -0.189 0.337 89 R C -0.814 175.451 176.300 -0.058 0.000 1.010 89 R CA -1.380 54.675 56.100 -0.075 0.000 0.871 89 R CB 1.624 31.919 30.300 -0.009 0.000 1.134 89 R HN 1.081 9.182 8.270 -0.106 0.105 0.477 90 T N 11.334 125.904 114.554 0.027 0.000 2.747 90 T HA 0.194 4.732 4.350 0.016 -0.179 0.301 90 T C -0.600 174.185 174.700 0.142 0.000 0.952 90 T CA 0.419 62.590 62.100 0.118 0.000 0.983 90 T CB 0.269 69.355 68.868 0.362 0.000 0.930 90 T HN 1.083 9.275 8.240 0.073 0.092 0.494 91 S N 10.452 126.206 115.700 0.090 0.000 3.072 91 S HA 0.068 4.812 4.470 0.115 -0.205 0.306 91 S C -0.560 174.141 174.600 0.168 0.000 1.207 91 S CA 0.038 58.303 58.200 0.109 0.000 1.008 91 S CB -0.435 62.802 63.200 0.062 0.000 1.390 91 S HN 1.041 9.272 8.310 0.038 0.102 0.523 92 S N 8.278 124.109 115.700 0.219 0.000 2.510 92 S HA -0.048 4.690 4.470 0.262 -0.111 0.279 92 S C -1.556 173.213 174.600 0.280 0.000 1.284 92 S CA 1.375 59.735 58.200 0.267 0.000 1.059 92 S CB 0.401 63.809 63.200 0.346 0.000 0.901 92 S HN 0.566 8.917 8.310 0.206 0.083 0.491 93 F N 7.676 127.683 119.950 0.094 0.000 2.434 93 F HA 0.502 5.076 4.527 0.079 0.000 0.355 93 F C -2.096 173.754 175.800 0.084 0.000 1.115 93 F CA -1.995 56.056 58.000 0.084 0.000 1.010 93 F CB 3.282 42.333 39.000 0.085 0.000 1.234 93 F HN 0.594 8.943 8.300 0.291 0.126 0.439 94 T N 8.382 122.716 114.554 -0.366 0.000 2.799 94 T HA -0.136 4.037 4.350 -0.296 0.000 0.296 94 T C -1.405 172.834 174.700 -0.769 0.000 0.947 94 T CA -0.091 61.756 62.100 -0.422 0.000 1.141 94 T CB 0.180 68.916 68.868 -0.220 0.000 0.891 94 T HN 0.296 8.456 8.240 -0.133 0.000 0.533 95 F N 7.478 126.963 119.950 -0.775 0.000 2.390 95 F HA 0.191 4.184 4.527 -0.890 0.000 0.361 95 F C -1.734 173.761 175.800 -0.509 0.000 1.124 95 F CA -1.212 56.343 58.000 -0.743 0.000 1.149 95 F CB 1.481 40.033 39.000 -0.746 0.000 1.160 95 F HN -0.092 8.003 8.300 -0.342 0.000 0.501 96 Q N 7.002 126.328 119.800 -0.791 0.000 2.256 96 Q HA -0.003 4.213 4.340 -0.431 -0.134 0.254 96 Q C -0.747 174.817 176.000 -0.727 0.000 0.916 96 Q CA -0.468 54.988 55.803 -0.580 0.000 0.932 96 Q CB 1.529 30.041 28.738 -0.375 0.000 1.207 96 Q HN 0.310 8.091 8.270 -0.815 0.000 0.426 97 N N 4.540 122.946 118.700 -0.490 0.000 2.499 97 N HA 0.277 4.676 4.740 -0.568 0.000 0.281 97 N C -0.651 174.667 175.510 -0.320 0.000 1.098 97 N CA -2.126 50.657 53.050 -0.444 0.000 0.979 97 N CB 2.437 40.726 38.487 -0.331 0.000 1.121 97 N HN 0.414 8.456 8.380 -0.363 0.119 0.466 98 P HA -0.027 4.308 4.420 -0.141 0.000 0.228 98 P C -0.025 177.269 177.300 -0.010 0.000 1.151 98 P CA 1.290 64.291 63.100 -0.165 0.000 0.770 98 P CB 0.069 31.679 31.700 -0.151 0.000 0.786 99 Y N -0.048 120.205 120.300 -0.078 0.000 2.062 99 Y HA -0.234 4.290 4.550 -0.044 0.000 0.272 99 Y C 1.449 177.315 175.900 -0.056 0.000 1.117 99 Y CA 1.017 59.083 58.100 -0.055 0.000 1.095 99 Y CB -0.323 38.109 38.460 -0.046 0.000 0.985 99 Y HN -0.119 8.272 8.280 -0.226 -0.247 0.479 100 S N -4.534 111.243 115.700 0.127 0.000 2.855 100 S HA 0.140 4.627 4.470 0.029 0.000 0.249 100 S C -1.205 173.388 174.600 -0.011 0.000 1.033 100 S CA -0.307 57.916 58.200 0.039 0.000 1.038 100 S CB 1.554 64.773 63.200 0.031 0.000 0.960 100 S HN -0.031 8.803 8.310 0.147 -0.436 0.548 101 D N 0.366 120.738 120.400 -0.046 0.000 2.800 101 D HA -0.462 4.216 4.640 -0.143 -0.123 0.232 101 D C -2.119 174.118 176.300 -0.106 0.000 1.137 101 D CA 1.646 55.588 54.000 -0.097 0.000 0.718 101 D CB -0.598 40.158 40.800 -0.074 0.000 1.084 101 D HN -0.117 8.167 8.370 -0.039 0.062 0.432 102 E N -3.930 116.210 120.200 -0.099 0.000 2.249 102 E HA 0.279 4.580 4.350 -0.083 0.000 0.280 102 E C -0.309 176.199 176.600 -0.152 0.000 1.016 102 E CA -1.252 55.092 56.400 -0.093 0.000 0.830 102 E CB 1.250 30.925 29.700 -0.042 0.000 1.081 102 E HN -0.610 7.685 8.360 -0.084 0.016 0.395 103 I N 5.224 125.707 120.570 -0.145 0.000 2.347 103 I HA 0.105 4.393 4.170 -0.263 -0.277 0.294 103 I C 0.956 176.985 176.117 -0.148 0.000 1.090 103 I CA 0.111 61.299 61.300 -0.186 0.000 1.314 103 I CB -0.856 37.047 38.000 -0.161 0.000 1.423 103 I HN 0.483 8.627 8.210 -0.110 0.000 0.503 104 E N 7.576 127.661 120.200 -0.193 0.000 2.107 104 E HA -0.219 4.110 4.350 -0.034 0.000 0.191 104 E C -0.403 176.190 176.600 -0.011 0.000 0.982 104 E CA 1.714 58.055 56.400 -0.100 0.000 0.809 104 E CB 0.644 30.292 29.700 -0.087 0.000 0.756 104 E HN 0.034 8.234 8.360 -0.268 0.000 0.459 105 Y N -7.962 112.321 120.300 -0.027 0.000 2.689 105 Y HA 0.295 4.770 4.550 -0.125 0.000 0.333 105 Y C -2.938 172.857 175.900 -0.175 0.000 1.208 105 Y CA -1.693 56.343 58.100 -0.108 0.000 1.055 105 Y CB 1.038 39.438 38.460 -0.100 0.000 1.304 105 Y HN -0.985 7.006 8.280 -0.481 0.000 0.455 106 I N -0.822 119.709 120.570 -0.065 0.000 2.362 106 I HA 0.235 4.316 4.170 -0.149 0.000 0.289 106 I C -0.633 175.361 176.117 -0.205 0.000 0.994 106 I CA -0.856 60.314 61.300 -0.216 0.000 1.158 106 I CB 1.742 39.524 38.000 -0.363 0.000 1.315 106 I HN 0.869 8.864 8.210 -0.173 0.112 0.451 107 I N 7.236 127.823 120.570 0.028 0.000 2.278 107 I HA 0.115 4.432 4.170 0.055 -0.114 0.296 107 I C -0.202 175.997 176.117 0.136 0.000 1.121 107 I CA -0.420 60.954 61.300 0.123 0.000 1.267 107 I CB -0.883 37.295 38.000 0.296 0.000 1.447 107 I HN 0.832 9.044 8.210 0.005 0.000 0.509 108 C N 9.297 128.647 119.300 0.084 0.000 2.303 108 C HA 0.150 4.868 4.460 0.200 -0.138 0.341 108 C C -0.027 175.003 174.990 0.067 0.000 1.244 108 C CA -0.725 58.394 59.018 0.168 0.000 1.765 108 C CB -0.652 27.291 27.740 0.339 0.000 2.379 108 C HN 0.730 8.964 8.230 0.007 0.000 0.530 109 T N 9.679 124.261 114.554 0.047 0.000 2.863 109 T HA -0.006 4.401 4.350 -0.096 -0.115 0.299 109 T C -0.963 173.650 174.700 -0.145 0.000 0.973 109 T CA 0.830 62.898 62.100 -0.053 0.000 0.994 109 T CB 0.030 68.894 68.868 -0.007 0.000 0.961 109 T HN 1.091 9.265 8.240 0.105 0.128 0.552 110 N N 9.225 127.687 118.700 -0.396 0.000 2.439 110 N HA 0.167 4.854 4.740 -0.274 -0.112 0.243 110 N C -1.195 174.103 175.510 -0.352 0.000 1.088 110 N CA -0.090 52.660 53.050 -0.500 0.000 0.940 110 N CB 0.130 37.977 38.487 -1.067 0.000 1.180 110 N HN 0.642 8.687 8.380 -0.558 0.000 0.505 111 T N 7.869 122.323 114.554 -0.167 0.000 2.770 111 T HA 0.260 4.737 4.350 -0.045 -0.154 0.283 111 T C -1.335 173.338 174.700 -0.046 0.000 0.988 111 T CA -0.509 61.547 62.100 -0.072 0.000 0.957 111 T CB 1.410 70.254 68.868 -0.040 0.000 0.930 111 T HN 0.761 8.814 8.240 -0.144 0.101 0.443 112 N N 7.506 126.207 118.700 0.002 0.000 2.475 112 N HA -0.189 4.554 4.740 0.005 0.000 0.267 112 N C -0.539 174.990 175.510 0.032 0.000 1.169 112 N CA 1.278 54.343 53.050 0.025 0.000 0.947 112 N CB 0.955 39.478 38.487 0.060 0.000 1.061 112 N HN 0.709 8.998 8.380 0.030 0.108 0.466 113 V N 4.537 124.482 119.914 0.051 0.000 2.690 113 V HA 0.129 4.262 4.120 0.021 0.000 0.240 113 V C 0.545 176.675 176.094 0.061 0.000 1.078 113 V CA 1.637 63.962 62.300 0.043 0.000 1.102 113 V CB 0.799 32.640 31.823 0.030 0.000 0.800 113 V HN 0.744 8.871 8.190 0.071 0.105 0.479 114 K N 0.000 120.482 120.400 0.137 0.000 2.780 114 K HA 0.000 4.373 4.320 0.089 0.000 0.191 114 K CA 0.000 56.379 56.287 0.154 0.000 0.838 114 K CB 0.000 32.609 32.500 0.181 0.000 1.064 114 K HN 0.000 8.259 8.250 0.198 0.110 0.543