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 1km7_1_A DATA FIRST_RESID 18 DATA SEQUENCE GEKIRKKYPD RVPVIVEKAP KARIGDLDKK KYLVPSDLTV GQFYFLIRKR DATA SEQUENCE IHLRAEDALF FFVNNVIPPT SATMGQLYQE HHEEDFFLYI AYSDESVYGL 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 4.062 3.960 0.169 0.000 0.244 18 G C 0.000 174.900 174.900 0.001 0.000 0.946 18 G CA 0.000 45.299 45.100 0.332 0.000 0.502 19 E N 0.485 120.709 120.200 0.040 0.000 2.085 19 E HA -0.260 3.861 4.350 -0.382 0.000 0.194 19 E C 1.918 178.464 176.600 -0.091 0.000 0.994 19 E CA 3.096 59.417 56.400 -0.131 0.000 0.801 19 E CB -0.090 29.616 29.700 0.011 0.000 0.743 19 E HN 0.254 8.747 8.360 0.223 0.000 0.453 20 K N -1.018 119.383 120.400 0.001 0.000 2.167 20 K HA -0.121 4.167 4.320 -0.054 0.000 0.203 20 K C 2.045 178.633 176.600 -0.021 0.000 1.052 20 K CA 2.360 58.638 56.287 -0.015 0.000 0.956 20 K CB -0.449 32.071 32.500 0.033 0.000 0.735 20 K HN -0.197 8.090 8.250 0.062 0.000 0.451 21 I N -0.399 120.224 120.570 0.089 0.000 2.361 21 I HA -0.374 4.002 4.170 0.343 0.000 0.251 21 I C 2.092 178.271 176.117 0.103 0.000 1.133 21 I CA 2.562 64.002 61.300 0.232 0.000 1.413 21 I CB -0.367 37.845 38.000 0.353 0.000 1.073 21 I HN -0.166 8.036 8.210 0.126 0.084 0.424 22 R N -1.334 119.134 120.500 -0.054 0.000 2.161 22 R HA -0.050 4.449 4.340 -0.057 -0.193 0.213 22 R C 1.750 177.960 176.300 -0.151 0.000 1.055 22 R CA 0.008 56.034 56.100 -0.124 0.000 0.996 22 R CB -0.777 29.356 30.300 -0.277 0.000 0.901 22 R HN -0.233 7.962 8.270 -0.097 0.017 0.456 23 K N -0.917 119.381 120.400 -0.169 0.000 2.057 23 K HA -0.207 4.027 4.320 -0.143 0.000 0.206 23 K C 1.912 178.370 176.600 -0.236 0.000 1.050 23 K CA 2.662 58.847 56.287 -0.170 0.000 0.935 23 K CB 0.155 32.569 32.500 -0.143 0.000 0.715 23 K HN -0.621 7.439 8.250 -0.155 0.097 0.439 24 K N -3.870 116.288 120.400 -0.404 0.000 2.128 24 K HA -0.072 3.989 4.320 -0.433 0.000 0.202 24 K C 1.004 177.188 176.600 -0.694 0.000 1.050 24 K CA 2.029 57.904 56.287 -0.687 0.000 0.966 24 K CB 1.474 33.260 32.500 -1.191 0.000 0.759 24 K HN -0.541 7.476 8.250 -0.390 0.000 0.454 25 Y N -2.532 117.751 120.300 -0.028 0.000 2.836 25 Y HA 0.362 4.894 4.550 -0.030 0.000 0.359 25 Y C -1.448 174.414 175.900 -0.062 0.000 1.060 25 Y CA -3.500 54.581 58.100 -0.033 0.000 1.161 25 Y CB -1.454 36.999 38.460 -0.012 0.000 1.225 25 Y HN -0.108 7.752 8.280 -0.512 0.112 0.621 26 P HA -0.083 4.346 4.420 -0.073 -0.053 0.219 26 P C -0.329 176.943 177.300 -0.046 0.000 1.150 26 P CA 1.808 64.880 63.100 -0.048 0.000 0.814 26 P CB 0.218 31.881 31.700 -0.062 0.000 0.787 27 D N -2.405 117.984 120.400 -0.019 0.000 2.325 27 D HA 0.027 4.630 4.640 -0.062 0.000 0.225 27 D C -1.038 175.229 176.300 -0.056 0.000 1.096 27 D CA -0.278 53.698 54.000 -0.040 0.000 0.844 27 D CB 0.310 41.100 40.800 -0.016 0.000 0.925 27 D HN 0.400 8.760 8.370 0.011 0.017 0.513 28 R N -1.823 118.653 120.500 -0.040 0.000 2.608 28 R HA 0.182 4.485 4.340 -0.063 0.000 0.255 28 R C -1.400 174.782 176.300 -0.197 0.000 1.086 28 R CA -1.155 54.907 56.100 -0.063 0.000 1.125 28 R CB 2.222 32.536 30.300 0.022 0.000 1.193 28 R HN -0.705 7.375 8.270 -0.001 0.189 0.553 29 V N 0.214 120.017 119.914 -0.185 0.000 2.385 29 V HA 0.419 4.090 4.120 -0.748 0.000 0.277 29 V C -2.711 173.405 176.094 0.037 0.000 1.012 29 V CA -2.884 59.221 62.300 -0.325 0.000 0.832 29 V CB 2.745 34.383 31.823 -0.308 0.000 1.028 29 V HN 0.711 8.738 8.190 -0.098 0.104 0.436 30 P HA 0.189 4.911 4.420 0.251 -0.151 0.271 30 P C -0.717 176.870 177.300 0.478 0.000 1.380 30 P CA -0.537 62.801 63.100 0.395 0.000 0.992 30 P CB -1.661 30.433 31.700 0.657 0.000 1.230 31 V N -0.030 120.062 119.914 0.297 0.000 2.644 31 V HA 0.247 4.538 4.120 0.285 0.000 0.295 31 V C -1.685 174.543 176.094 0.222 0.000 1.053 31 V CA -2.326 60.115 62.300 0.235 0.000 0.987 31 V CB 2.010 33.850 31.823 0.029 0.000 1.006 31 V HN 0.611 8.941 8.190 0.233 0.000 0.472 32 I N 3.461 124.144 120.570 0.188 0.000 2.428 32 I HA 0.294 4.658 4.170 0.127 -0.118 0.296 32 I C -0.986 175.229 176.117 0.163 0.000 0.985 32 I CA -2.941 58.456 61.300 0.163 0.000 1.260 32 I CB 0.629 38.740 38.000 0.186 0.000 1.389 32 I HN 0.533 8.745 8.210 0.186 0.109 0.484 33 V N 6.038 126.073 119.914 0.202 0.000 2.555 33 V HA 0.724 5.130 4.120 0.131 -0.207 0.302 33 V C -1.009 175.195 176.094 0.184 0.000 1.038 33 V CA -2.379 60.056 62.300 0.224 0.000 0.887 33 V CB 3.346 35.410 31.823 0.402 0.000 0.991 33 V HN 0.416 8.615 8.190 0.188 0.104 0.434 34 E N 6.931 127.193 120.200 0.104 0.000 2.442 34 E HA 0.297 4.657 4.350 0.017 0.000 0.271 34 E C -2.550 173.862 176.600 -0.313 0.000 1.002 34 E CA -2.509 53.893 56.400 0.003 0.000 0.864 34 E CB 4.149 33.962 29.700 0.188 0.000 1.573 34 E HN 0.669 9.076 8.360 0.079 0.000 0.456 35 K N -1.552 118.697 120.400 -0.252 0.000 2.295 35 K HA 0.488 4.534 4.320 -0.702 -0.147 0.239 35 K C -0.663 175.874 176.600 -0.105 0.000 0.991 35 K CA -1.834 54.236 56.287 -0.361 0.000 0.845 35 K CB 2.430 34.763 32.500 -0.278 0.000 1.197 35 K HN 0.100 8.285 8.250 -0.108 0.000 0.441 36 A N 1.661 124.455 122.820 -0.044 0.000 2.325 36 A HA 0.150 4.485 4.320 0.026 0.000 0.260 36 A C -1.808 175.761 177.584 -0.024 0.000 1.133 36 A CA -1.079 50.962 52.037 0.006 0.000 0.801 36 A CB -1.205 17.817 19.000 0.035 0.000 1.092 36 A HN 0.023 8.135 8.150 -0.064 0.000 0.504 37 P HA -0.137 4.264 4.420 -0.032 0.000 0.269 37 P C -0.809 176.471 177.300 -0.033 0.000 1.252 37 P CA 0.535 63.612 63.100 -0.039 0.000 0.780 37 P CB -0.755 30.913 31.700 -0.054 0.000 0.829 38 K N 0.205 120.590 120.400 -0.026 0.000 3.096 38 K HA -0.375 3.935 4.320 -0.016 0.000 0.266 38 K C -0.580 176.015 176.600 -0.008 0.000 1.043 38 K CA 0.155 56.431 56.287 -0.018 0.000 0.758 38 K CB -1.988 30.499 32.500 -0.021 0.000 1.260 38 K HN 0.283 8.517 8.250 -0.026 0.000 0.481 39 A N -0.890 121.925 122.820 -0.007 0.000 2.325 39 A HA -0.141 4.201 4.320 0.036 0.000 0.260 39 A C 0.208 177.807 177.584 0.025 0.000 1.133 39 A CA 0.545 52.592 52.037 0.017 0.000 0.801 39 A CB 0.980 19.977 19.000 -0.005 0.000 1.092 39 A HN -0.349 7.789 8.150 -0.020 0.000 0.504 40 R N -3.056 117.475 120.500 0.053 0.000 2.569 40 R HA 0.082 4.445 4.340 0.039 0.000 0.429 40 R C -1.372 174.975 176.300 0.078 0.000 0.994 40 R CA -0.046 56.086 56.100 0.053 0.000 1.089 40 R CB 0.043 30.372 30.300 0.049 0.000 1.420 40 R HN 0.364 8.680 8.270 0.077 0.000 0.615 41 I N -3.188 117.443 120.570 0.101 0.000 3.432 41 I HA 0.189 4.434 4.170 0.124 0.000 0.291 41 I C 0.116 176.309 176.117 0.126 0.000 1.127 41 I CA -1.911 59.471 61.300 0.138 0.000 0.962 41 I CB 0.450 38.585 38.000 0.225 0.000 1.550 41 I HN -0.785 7.478 8.210 0.088 0.000 0.736 42 G N -1.684 107.205 108.800 0.148 0.000 2.647 42 G HA2 -0.181 3.866 3.960 0.145 0.000 0.271 42 G HA3 -0.181 4.092 3.960 0.242 -0.168 0.271 42 G C -1.770 173.189 174.900 0.098 0.000 1.300 42 G CA -0.705 44.493 45.100 0.163 0.000 0.997 42 G HN -0.129 8.253 8.290 0.152 0.000 0.533 43 D N -2.883 117.502 120.400 -0.024 0.000 2.384 43 D HA -0.150 4.453 4.640 -0.062 0.000 0.244 43 D C -1.108 175.162 176.300 -0.049 0.000 1.251 43 D CA 1.489 55.411 54.000 -0.131 0.000 0.961 43 D CB 1.606 42.166 40.800 -0.399 0.000 1.116 43 D HN -0.030 8.309 8.370 -0.052 0.000 0.484 44 L N -1.836 119.367 121.223 -0.034 0.000 2.408 44 L HA 0.494 5.135 4.340 0.063 -0.263 0.268 44 L C 0.112 176.977 176.870 -0.009 0.000 0.986 44 L CA -1.143 53.717 54.840 0.032 0.000 0.820 44 L CB 2.790 44.906 42.059 0.095 0.000 1.303 44 L HN -0.034 8.162 8.230 -0.058 0.000 0.411 45 D N 2.926 123.324 120.400 -0.004 0.000 2.201 45 D HA -0.041 4.575 4.640 -0.040 0.000 0.209 45 D C -0.483 175.783 176.300 -0.056 0.000 0.961 45 D CA 1.556 55.535 54.000 -0.034 0.000 0.861 45 D CB 1.350 42.131 40.800 -0.031 0.000 0.997 45 D HN 0.398 8.783 8.370 0.025 0.000 0.486 46 K N -3.857 116.498 120.400 -0.076 0.000 2.556 46 K HA 0.166 4.437 4.320 -0.082 0.000 0.274 46 K C -2.129 174.418 176.600 -0.088 0.000 0.966 46 K CA -0.946 55.267 56.287 -0.124 0.000 0.865 46 K CB 1.533 33.892 32.500 -0.235 0.000 1.444 46 K HN -0.483 7.738 8.250 -0.048 0.000 0.433 47 K N -0.832 119.540 120.400 -0.047 0.000 3.010 47 K HA 0.120 4.568 4.320 0.214 0.000 0.211 47 K C -1.228 175.404 176.600 0.054 0.000 1.146 47 K CA -0.606 55.728 56.287 0.079 0.000 1.070 47 K CB -0.017 32.529 32.500 0.076 0.000 0.908 47 K HN 0.392 8.601 8.250 -0.068 0.000 0.463 48 K N -2.602 117.746 120.400 -0.088 0.000 2.690 48 K HA 0.523 5.126 4.320 0.110 -0.216 0.264 48 K C -1.768 174.743 176.600 -0.149 0.000 1.040 48 K CA -0.682 55.583 56.287 -0.037 0.000 0.946 48 K CB 1.399 33.828 32.500 -0.119 0.000 1.268 48 K HN -0.591 7.400 8.250 -0.322 0.066 0.473 49 Y N 2.740 123.091 120.300 0.085 0.000 2.360 49 Y HA 0.083 4.680 4.550 0.077 0.000 0.337 49 Y C -1.481 174.470 175.900 0.085 0.000 1.039 49 Y CA -0.995 57.177 58.100 0.120 0.000 1.109 49 Y CB 2.659 41.308 38.460 0.315 0.000 1.201 49 Y HN 0.330 8.926 8.280 0.525 0.000 0.458 50 L N 3.336 124.649 121.223 0.151 0.000 2.321 50 L HA 0.192 4.583 4.340 0.086 0.000 0.272 50 L C -0.735 176.170 176.870 0.058 0.000 1.050 50 L CA -0.718 54.159 54.840 0.061 0.000 0.893 50 L CB -0.113 41.909 42.059 -0.061 0.000 1.272 50 L HN 0.435 8.731 8.230 0.110 0.000 0.435 51 V N 0.131 120.083 119.914 0.064 0.000 2.667 51 V HA 0.727 4.887 4.120 0.067 0.000 0.308 51 V C -2.147 173.935 176.094 -0.020 0.000 1.048 51 V CA -4.635 57.693 62.300 0.046 0.000 0.928 51 V CB 1.850 33.712 31.823 0.066 0.000 1.004 51 V HN -0.147 8.078 8.190 0.059 0.000 0.444 52 P HA 0.192 4.588 4.420 -0.040 0.000 0.272 52 P C 0.516 177.786 177.300 -0.050 0.000 1.223 52 P CA -0.567 62.515 63.100 -0.030 0.000 0.784 52 P CB 0.911 32.607 31.700 -0.007 0.000 0.923 53 S N 0.596 116.255 115.700 -0.069 0.000 2.442 53 S HA -0.308 4.195 4.470 -0.094 -0.089 0.236 53 S C 1.497 176.075 174.600 -0.036 0.000 1.007 53 S CA 3.985 62.141 58.200 -0.073 0.000 0.965 53 S CB -0.039 63.112 63.200 -0.081 0.000 0.773 53 S HN 0.172 8.440 8.310 -0.069 0.000 0.504 54 D N -0.033 120.354 120.400 -0.021 0.000 2.347 54 D HA -0.049 4.588 4.640 -0.006 0.000 0.213 54 D C 0.051 176.354 176.300 0.006 0.000 0.985 54 D CA 0.376 54.373 54.000 -0.006 0.000 0.879 54 D CB 0.430 41.227 40.800 -0.004 0.000 0.919 54 D HN 0.035 8.352 8.370 -0.022 0.040 0.526 55 L N -0.016 121.213 121.223 0.009 0.000 2.485 55 L HA -0.076 4.289 4.340 0.041 0.000 0.275 55 L C -0.211 176.687 176.870 0.046 0.000 1.207 55 L CA 0.406 55.268 54.840 0.037 0.000 0.855 55 L CB 0.661 42.752 42.059 0.053 0.000 1.114 55 L HN -0.605 7.465 8.230 -0.002 0.158 0.485 56 T N -1.010 113.585 114.554 0.069 0.000 2.849 56 T HA 0.285 4.831 4.350 0.063 -0.159 0.276 56 T C 1.529 176.317 174.700 0.145 0.000 0.971 56 T CA -1.565 60.584 62.100 0.082 0.000 0.949 56 T CB 1.261 70.169 68.868 0.066 0.000 1.093 56 T HN -0.057 8.224 8.240 0.069 0.000 0.545 57 V N 0.588 120.600 119.914 0.163 0.000 2.427 57 V HA -0.260 4.049 4.120 0.315 0.000 0.248 57 V C 1.936 178.231 176.094 0.336 0.000 1.051 57 V CA 3.642 66.106 62.300 0.273 0.000 1.048 57 V CB -0.659 31.309 31.823 0.242 0.000 0.666 57 V HN -0.086 8.179 8.190 0.125 0.000 0.456 58 G N -2.725 106.200 108.800 0.210 0.000 2.422 58 G HA2 -0.374 3.688 3.960 0.170 0.000 0.218 58 G HA3 -0.374 3.641 3.960 0.092 0.000 0.218 58 G C 1.180 176.214 174.900 0.225 0.000 1.146 58 G CA 1.869 47.073 45.100 0.174 0.000 0.769 58 G HN 0.462 8.841 8.290 0.148 0.000 0.547 59 Q N 1.175 121.089 119.800 0.190 0.000 2.046 59 Q HA -0.278 4.134 4.340 0.120 0.000 0.200 59 Q C 2.281 178.443 176.000 0.270 0.000 0.975 59 Q CA 2.852 58.763 55.803 0.179 0.000 0.836 59 Q CB -0.232 28.583 28.738 0.129 0.000 0.896 59 Q HN -0.759 7.600 8.270 0.164 0.010 0.428 60 F N 1.704 121.725 119.950 0.119 0.000 2.171 60 F HA -0.375 4.155 4.527 0.005 0.000 0.300 60 F C 1.628 177.477 175.800 0.081 0.000 1.090 60 F CA 2.724 60.750 58.000 0.043 0.000 1.293 60 F CB -0.033 38.961 39.000 -0.010 0.000 1.013 60 F HN -0.571 7.965 8.300 0.393 0.000 0.486 61 Y N -2.054 118.300 120.300 0.089 0.000 2.333 61 Y HA -0.480 4.194 4.550 0.207 0.000 0.290 61 Y C 1.688 177.553 175.900 -0.058 0.000 1.144 61 Y CA 4.079 62.202 58.100 0.039 0.000 1.228 61 Y CB -0.220 38.247 38.460 0.011 0.000 0.985 61 Y HN 0.154 8.616 8.280 0.455 0.091 0.542 62 F N 0.035 120.011 119.950 0.044 0.000 2.187 62 F HA -0.331 4.199 4.527 0.005 0.000 0.295 62 F C 1.018 176.769 175.800 -0.081 0.000 1.091 62 F CA 3.697 61.692 58.000 -0.010 0.000 1.308 62 F CB 0.552 39.558 39.000 0.009 0.000 1.030 62 F HN -0.565 7.821 8.300 0.374 0.139 0.487 63 L N -2.776 118.475 121.223 0.046 0.000 2.201 63 L HA -0.220 4.163 4.340 0.071 0.000 0.212 63 L C 1.796 178.537 176.870 -0.215 0.000 1.105 63 L CA 3.428 58.248 54.840 -0.032 0.000 0.775 63 L CB -0.761 41.325 42.059 0.045 0.000 0.913 63 L HN -0.642 7.646 8.230 0.096 0.000 0.440 64 I N -2.340 117.907 120.570 -0.537 0.000 2.480 64 I HA -0.276 3.624 4.170 -0.450 0.000 0.251 64 I C 1.895 177.816 176.117 -0.326 0.000 1.124 64 I CA 2.374 63.316 61.300 -0.596 0.000 1.444 64 I CB -0.617 36.747 38.000 -1.060 0.000 1.098 64 I HN -0.550 7.268 8.210 -0.623 0.018 0.428 65 R N 0.449 120.785 120.500 -0.273 0.000 2.136 65 R HA -0.580 3.657 4.340 -0.171 0.000 0.242 65 R C 2.372 178.556 176.300 -0.193 0.000 1.131 65 R CA 4.555 60.520 56.100 -0.225 0.000 0.937 65 R CB -0.270 29.838 30.300 -0.320 0.000 0.863 65 R HN -0.374 7.729 8.270 -0.279 0.000 0.435 66 K N -3.598 116.677 120.400 -0.209 0.000 2.148 66 K HA -0.167 4.078 4.320 -0.126 0.000 0.204 66 K C 3.046 179.636 176.600 -0.016 0.000 1.050 66 K CA 2.769 58.985 56.287 -0.118 0.000 0.942 66 K CB -0.419 32.011 32.500 -0.118 0.000 0.724 66 K HN -0.735 7.354 8.250 -0.267 0.000 0.446 67 R N -0.350 120.139 120.500 -0.018 0.000 2.237 67 R HA -0.200 4.181 4.340 0.068 0.000 0.219 67 R C 1.574 177.908 176.300 0.056 0.000 1.080 67 R CA 2.069 58.197 56.100 0.047 0.000 0.995 67 R CB -0.399 29.968 30.300 0.110 0.000 0.875 67 R HN -0.686 7.460 8.270 -0.067 0.084 0.462 68 I N -2.753 117.825 120.570 0.013 0.000 3.793 68 I HA 0.168 4.520 4.170 0.140 -0.098 0.315 68 I C -0.471 175.749 176.117 0.171 0.000 1.275 68 I CA -3.269 58.081 61.300 0.082 0.000 1.214 68 I CB -1.744 36.258 38.000 0.004 0.000 1.018 68 I HN -0.027 7.990 8.210 -0.050 0.164 0.439 69 H N -2.918 116.143 119.070 -0.015 0.000 2.899 69 H HA -0.386 4.155 4.556 -0.025 0.000 0.282 69 H C -1.515 173.799 175.328 -0.023 0.000 1.198 69 H CA 1.750 57.789 56.048 -0.015 0.000 1.140 69 H CB -2.240 27.527 29.762 0.008 0.000 1.317 69 H HN -0.347 7.839 8.280 0.164 0.193 0.375 70 L N -5.066 116.147 121.223 -0.016 0.000 2.330 70 L HA 0.515 4.827 4.340 -0.046 0.000 0.271 70 L C -2.044 174.759 176.870 -0.111 0.000 1.013 70 L CA -1.492 53.315 54.840 -0.055 0.000 0.816 70 L CB 2.276 44.316 42.059 -0.033 0.000 1.287 70 L HN -0.816 7.377 8.230 -0.015 0.027 0.435 71 R N -1.242 119.195 120.500 -0.106 0.000 2.921 71 R HA 0.043 4.298 4.340 -0.141 0.000 0.268 71 R C -0.634 175.611 176.300 -0.092 0.000 1.008 71 R CA -0.482 55.548 56.100 -0.118 0.000 0.876 71 R CB 1.089 31.314 30.300 -0.124 0.000 1.395 71 R HN -0.091 8.128 8.270 -0.085 0.000 0.443 72 A N 0.421 123.191 122.820 -0.083 0.000 4.832 72 A HA -0.332 3.956 4.320 -0.055 0.000 0.351 72 A C -0.536 177.010 177.584 -0.064 0.000 1.699 72 A CA 2.400 54.399 52.037 -0.062 0.000 0.731 72 A CB -1.232 17.737 19.000 -0.052 0.000 1.480 72 A HN 0.458 8.555 8.150 -0.088 0.000 0.447 73 E N 1.173 121.338 120.200 -0.058 0.000 3.729 73 E HA 0.173 4.481 4.350 -0.071 0.000 0.195 73 E C -0.656 175.910 176.600 -0.057 0.000 1.005 73 E CA -1.310 55.055 56.400 -0.058 0.000 1.356 73 E CB 0.430 30.106 29.700 -0.040 0.000 1.138 73 E HN 0.004 8.333 8.360 -0.052 0.000 0.450 74 D N 1.507 121.867 120.400 -0.067 0.000 2.384 74 D HA -0.111 4.511 4.640 -0.029 0.000 0.244 74 D C -0.835 175.417 176.300 -0.081 0.000 1.251 74 D CA 0.173 54.141 54.000 -0.054 0.000 0.961 74 D CB 1.549 42.319 40.800 -0.050 0.000 1.116 74 D HN -0.391 7.932 8.370 -0.078 0.000 0.484 75 A N -0.708 122.080 122.820 -0.054 0.000 2.330 75 A HA 0.419 4.625 4.320 -0.189 0.000 0.327 75 A C -2.098 175.402 177.584 -0.142 0.000 1.155 75 A CA -0.725 51.255 52.037 -0.096 0.000 0.803 75 A CB 1.574 20.609 19.000 0.057 0.000 1.208 75 A HN 0.251 8.393 8.150 -0.014 0.000 0.477 76 L N 1.009 121.964 121.223 -0.447 0.000 2.612 76 L HA 0.709 5.274 4.340 -0.026 -0.241 0.256 76 L C -2.200 174.158 176.870 -0.852 0.000 0.949 76 L CA 0.518 55.147 54.840 -0.352 0.000 0.867 76 L CB 3.934 45.846 42.059 -0.244 0.000 1.417 76 L HN 0.095 7.855 8.230 -0.783 0.000 0.414 77 F N 1.103 120.996 119.950 -0.095 0.000 2.607 77 F HA 0.303 4.649 4.527 -0.302 0.000 0.322 77 F C -1.231 174.191 175.800 -0.630 0.000 1.176 77 F CA -1.146 56.642 58.000 -0.354 0.000 0.977 77 F CB 3.450 42.316 39.000 -0.224 0.000 1.242 77 F HN -0.132 8.250 8.300 0.137 0.000 0.465 78 F N 2.331 122.011 119.950 -0.450 0.000 2.427 78 F HA 0.295 4.785 4.527 -0.311 -0.150 0.352 78 F C -0.809 174.597 175.800 -0.656 0.000 1.100 78 F CA -3.063 54.654 58.000 -0.472 0.000 1.191 78 F CB 0.415 39.227 39.000 -0.313 0.000 1.128 78 F HN -0.121 8.016 8.300 -0.271 0.000 0.533 79 F N 1.282 121.381 119.950 0.248 0.000 2.460 79 F HA 0.496 5.268 4.527 0.103 -0.182 0.341 79 F C -0.751 175.020 175.800 -0.049 0.000 1.130 79 F CA -1.929 56.132 58.000 0.100 0.000 0.962 79 F CB 1.724 40.788 39.000 0.107 0.000 1.171 79 F HN 0.890 9.134 8.300 0.112 0.123 0.436 80 V N 3.319 123.226 119.914 -0.013 0.000 2.409 80 V HA 0.247 4.206 4.120 -0.267 0.000 0.291 80 V C 0.291 176.191 176.094 -0.323 0.000 1.020 80 V CA -2.203 59.956 62.300 -0.235 0.000 0.848 80 V CB 0.915 32.568 31.823 -0.284 0.000 0.990 80 V HN 0.015 8.201 8.190 -0.008 0.000 0.430 81 N N 8.025 126.771 118.700 0.077 0.000 2.735 81 N HA -0.433 4.474 4.740 0.279 0.000 0.248 81 N C -1.068 174.482 175.510 0.067 0.000 1.083 81 N CA 1.129 54.263 53.050 0.140 0.000 0.703 81 N CB -0.512 38.053 38.487 0.130 0.000 1.005 81 N HN 0.732 9.307 8.380 0.324 0.000 0.550 82 N N -4.632 114.133 118.700 0.107 0.000 2.747 82 N HA -0.291 4.506 4.740 0.095 0.000 0.249 82 N C -1.583 173.969 175.510 0.070 0.000 1.107 82 N CA 1.488 54.589 53.050 0.084 0.000 0.707 82 N CB -0.429 38.097 38.487 0.065 0.000 1.054 82 N HN 0.265 8.747 8.380 0.189 0.012 0.555 83 V N -2.761 117.171 119.914 0.031 0.000 3.141 83 V HA 0.368 4.548 4.120 0.100 0.000 0.312 83 V C -1.836 174.329 176.094 0.119 0.000 1.157 83 V CA -1.610 60.721 62.300 0.052 0.000 1.041 83 V CB 3.282 35.093 31.823 -0.020 0.000 1.071 83 V HN -0.583 7.478 8.190 -0.014 0.121 0.441 84 I N -1.345 119.317 120.570 0.153 0.000 2.834 84 I HA 0.399 4.663 4.170 0.156 0.000 0.276 84 I C -1.958 174.253 176.117 0.157 0.000 1.522 84 I CA -1.971 59.432 61.300 0.173 0.000 0.858 84 I CB 0.180 38.315 38.000 0.225 0.000 1.585 84 I HN 0.077 8.374 8.210 0.145 0.000 0.574 85 P HA 0.306 4.806 4.420 0.134 0.000 0.274 85 P C -1.920 175.464 177.300 0.139 0.000 1.246 85 P CA -1.291 61.902 63.100 0.156 0.000 0.795 85 P CB -0.743 31.069 31.700 0.185 0.000 1.006 86 P HA 0.103 4.568 4.420 0.075 0.000 0.286 86 P C -0.571 176.783 177.300 0.090 0.000 1.293 86 P CA -0.692 62.457 63.100 0.081 0.000 0.770 86 P CB 0.649 32.384 31.700 0.057 0.000 1.206 87 T N -6.315 108.273 114.554 0.057 0.000 3.380 87 T HA -0.005 4.416 4.350 0.118 0.000 0.250 87 T C 0.336 175.072 174.700 0.060 0.000 1.082 87 T CA 0.796 62.937 62.100 0.068 0.000 0.968 87 T CB 0.007 68.882 68.868 0.013 0.000 1.027 87 T HN -0.308 7.949 8.240 0.028 0.000 0.575 88 S N 0.776 116.509 115.700 0.056 0.000 2.577 88 S HA 0.117 4.609 4.470 0.036 0.000 0.239 88 S C -1.260 173.369 174.600 0.048 0.000 1.236 88 S CA -0.730 57.496 58.200 0.043 0.000 1.233 88 S CB -0.437 62.784 63.200 0.035 0.000 0.908 88 S HN -0.178 8.050 8.310 0.062 0.119 0.493 89 A N -0.458 122.399 122.820 0.061 0.000 2.535 89 A HA 0.406 4.862 4.320 0.037 -0.115 0.296 89 A C -2.219 175.397 177.584 0.053 0.000 1.248 89 A CA -1.070 50.999 52.037 0.053 0.000 0.686 89 A CB 2.770 21.811 19.000 0.068 0.000 1.315 89 A HN -0.965 7.145 8.150 0.074 0.085 0.460 90 T N -5.478 109.097 114.554 0.035 0.000 2.883 90 T HA 0.601 5.080 4.350 0.042 -0.104 0.296 90 T C 0.451 175.149 174.700 -0.003 0.000 1.117 90 T CA -2.459 59.655 62.100 0.024 0.000 1.006 90 T CB 3.510 72.385 68.868 0.011 0.000 1.191 90 T HN -0.207 8.197 8.240 0.024 -0.150 0.508 91 M N -0.255 119.324 119.600 -0.036 0.000 2.132 91 M HA -0.144 4.256 4.480 -0.134 0.000 0.263 91 M C 2.296 178.572 176.300 -0.040 0.000 1.065 91 M CA 1.623 56.863 55.300 -0.101 0.000 1.122 91 M CB -1.119 31.372 32.600 -0.181 0.000 1.365 91 M HN 0.800 8.972 8.290 -0.021 0.106 0.411 92 G N -2.722 106.052 108.800 -0.044 0.000 2.421 92 G HA2 -0.358 3.544 3.960 -0.097 0.000 0.216 92 G HA3 -0.358 3.609 3.960 -0.054 -0.038 0.216 92 G C 0.564 175.476 174.900 0.020 0.000 1.171 92 G CA 1.908 46.983 45.100 -0.043 0.000 0.775 92 G HN -0.342 7.850 8.290 -0.044 0.072 0.543 93 Q N 1.101 120.903 119.800 0.003 0.000 2.167 93 Q HA -0.243 4.099 4.340 0.003 0.000 0.202 93 Q C 2.327 178.305 176.000 -0.036 0.000 0.970 93 Q CA 2.357 58.156 55.803 -0.007 0.000 0.855 93 Q CB -0.309 28.419 28.738 -0.017 0.000 0.911 93 Q HN -0.701 7.564 8.270 -0.007 0.000 0.438 94 L N -1.228 119.973 121.223 -0.036 0.000 2.201 94 L HA -0.270 3.902 4.340 -0.280 0.000 0.212 94 L C 1.506 178.343 176.870 -0.055 0.000 1.105 94 L CA 2.702 57.474 54.840 -0.112 0.000 0.775 94 L CB -0.901 41.147 42.059 -0.019 0.000 0.913 94 L HN -0.608 7.518 8.230 -0.013 0.097 0.440 95 Y N -0.229 120.018 120.300 -0.088 0.000 2.081 95 Y HA -0.583 3.983 4.550 0.026 0.000 0.280 95 Y C 1.875 177.742 175.900 -0.055 0.000 1.163 95 Y CA 4.397 62.486 58.100 -0.019 0.000 1.135 95 Y CB -0.278 38.190 38.460 0.014 0.000 0.970 95 Y HN -0.587 7.686 8.280 0.205 0.130 0.498 96 Q N -4.768 115.053 119.800 0.034 0.000 2.291 96 Q HA -0.235 4.163 4.340 0.097 0.000 0.205 96 Q C 0.612 176.317 176.000 -0.492 0.000 0.970 96 Q CA 2.107 57.863 55.803 -0.078 0.000 0.876 96 Q CB 0.135 28.883 28.738 0.017 0.000 0.935 96 Q HN -0.014 8.327 8.270 0.118 0.000 0.455 97 E N -2.430 117.486 120.200 -0.474 0.000 2.038 97 E HA -0.103 3.973 4.350 -0.457 0.000 0.190 97 E C 0.560 176.799 176.600 -0.603 0.000 0.967 97 E CA 1.530 57.577 56.400 -0.588 0.000 0.816 97 E CB 0.811 30.105 29.700 -0.677 0.000 0.784 97 E HN -0.867 7.145 8.360 -0.325 0.154 0.456 98 H N -3.607 115.316 119.070 -0.245 0.000 2.640 98 H HA 0.248 4.923 4.556 -0.025 -0.134 0.312 98 H C -0.590 174.733 175.328 -0.009 0.000 1.110 98 H CA -2.327 53.673 56.048 -0.081 0.000 1.098 98 H CB -1.166 28.594 29.762 -0.003 0.000 1.485 98 H HN -0.026 7.864 8.280 -0.475 0.106 0.526 99 H N -1.252 117.839 119.070 0.035 0.000 2.745 99 H HA -0.071 4.390 4.556 -0.159 0.000 0.373 99 H C -0.125 175.211 175.328 0.014 0.000 1.226 99 H CA -1.480 54.519 56.048 -0.083 0.000 1.435 99 H CB 0.390 30.041 29.762 -0.185 0.000 1.461 99 H HN -0.594 7.117 8.280 -0.809 0.083 0.616 100 E N 1.833 122.117 120.200 0.141 0.000 2.649 100 E HA 0.123 4.503 4.350 0.050 0.000 0.310 100 E C -1.814 174.774 176.600 -0.020 0.000 1.036 100 E CA -0.245 56.196 56.400 0.069 0.000 0.772 100 E CB 1.330 31.111 29.700 0.135 0.000 1.513 100 E HN -0.190 8.213 8.360 0.072 0.000 0.384 101 E N 2.080 122.214 120.200 -0.109 0.000 8.052 101 E HA -0.275 3.973 4.350 -0.169 0.000 0.466 101 E C -1.260 175.222 176.600 -0.197 0.000 0.765 101 E CA 0.852 57.168 56.400 -0.141 0.000 1.332 101 E CB 0.499 30.147 29.700 -0.088 0.000 0.986 101 E HN 0.105 8.374 8.360 -0.152 0.000 0.275 102 D N -1.426 118.783 120.400 -0.319 0.000 3.254 102 D HA -0.290 3.859 4.640 -0.818 0.000 0.216 102 D C -0.236 175.679 176.300 -0.641 0.000 1.556 102 D CA 1.759 55.352 54.000 -0.679 0.000 1.105 102 D CB -0.305 40.125 40.800 -0.616 0.000 0.682 102 D HN 0.092 8.298 8.370 -0.273 0.000 0.810 103 F N -1.515 118.279 119.950 -0.259 0.000 2.274 103 F HA 0.027 4.481 4.527 -0.121 0.000 0.288 103 F C 0.255 175.936 175.800 -0.197 0.000 1.069 103 F CA 0.390 58.258 58.000 -0.220 0.000 1.343 103 F CB 0.443 39.286 39.000 -0.261 0.000 1.089 103 F HN -0.196 7.075 8.300 -1.714 0.000 0.517 104 F N -1.082 119.009 119.950 0.235 0.000 2.635 104 F HA -0.102 4.802 4.527 0.343 -0.171 0.379 104 F C 0.517 176.307 175.800 -0.016 0.000 1.094 104 F CA 0.028 58.136 58.000 0.180 0.000 1.300 104 F CB -0.554 38.537 39.000 0.152 0.000 1.035 104 F HN -0.700 7.131 8.300 -0.783 0.000 0.581 105 L N -0.297 121.027 121.223 0.169 0.000 2.365 105 L HA 0.382 4.829 4.340 0.035 -0.086 0.267 105 L C -1.934 175.069 176.870 0.221 0.000 1.033 105 L CA -0.819 54.059 54.840 0.064 0.000 0.802 105 L CB 2.371 44.388 42.059 -0.071 0.000 1.267 105 L HN -0.135 8.310 8.230 0.359 0.000 0.457 106 Y N -0.680 119.674 120.300 0.089 0.000 2.393 106 Y HA 0.258 4.867 4.550 0.098 0.000 0.341 106 Y C -2.108 173.841 175.900 0.082 0.000 0.988 106 Y CA -1.437 56.717 58.100 0.089 0.000 1.078 106 Y CB 3.110 41.614 38.460 0.074 0.000 1.203 106 Y HN -0.550 7.915 8.280 0.307 0.000 0.453 107 I N 4.166 124.299 120.570 -0.729 0.000 2.686 107 I HA 0.227 3.983 4.170 -0.691 0.000 0.295 107 I C -2.456 173.310 176.117 -0.586 0.000 1.114 107 I CA -1.245 59.666 61.300 -0.650 0.000 1.038 107 I CB 4.969 42.815 38.000 -0.255 0.000 1.238 107 I HN 0.475 8.342 8.210 -0.410 0.097 0.420 108 A N 3.075 125.675 122.820 -0.367 0.000 2.532 108 A HA 0.965 5.376 4.320 -0.066 -0.131 0.290 108 A C -2.130 175.595 177.584 0.234 0.000 1.143 108 A CA -2.281 49.723 52.037 -0.055 0.000 0.728 108 A CB 4.201 23.217 19.000 0.026 0.000 1.317 108 A HN 0.413 8.373 8.150 -0.315 0.000 0.414 109 Y N -6.328 114.056 120.300 0.141 0.000 2.638 109 Y HA 0.923 5.825 4.550 0.295 -0.175 0.335 109 Y C -2.095 174.023 175.900 0.363 0.000 1.155 109 Y CA -2.187 56.080 58.100 0.278 0.000 1.046 109 Y CB 2.655 41.261 38.460 0.244 0.000 1.303 109 Y HN -0.163 7.824 8.280 -0.489 0.000 0.460 110 S N -1.619 114.425 115.700 0.572 0.000 2.806 110 S HA 0.380 5.005 4.470 0.258 0.000 0.306 110 S C -1.098 173.741 174.600 0.398 0.000 1.167 110 S CA -2.340 56.121 58.200 0.435 0.000 0.847 110 S CB 2.325 65.850 63.200 0.541 0.000 1.216 110 S HN -0.181 8.488 8.310 0.598 0.000 0.532 111 D N -3.282 117.300 120.400 0.303 0.000 2.333 111 D HA 0.025 4.948 4.640 0.208 -0.159 0.208 111 D C -0.831 175.680 176.300 0.352 0.000 0.984 111 D CA 0.834 54.984 54.000 0.250 0.000 0.873 111 D CB 0.621 41.521 40.800 0.166 0.000 0.935 111 D HN 0.148 8.668 8.370 0.251 0.000 0.521 112 E N -3.206 117.258 120.200 0.440 0.000 2.423 112 E HA 0.089 4.908 4.350 0.782 0.000 0.280 112 E C -2.221 174.512 176.600 0.222 0.000 1.030 112 E CA -0.948 55.721 56.400 0.449 0.000 0.812 112 E CB 2.797 32.633 29.700 0.227 0.000 1.313 112 E HN -1.060 7.501 8.360 0.392 0.034 0.456 113 S N 0.767 116.329 115.700 -0.230 0.000 2.901 113 S HA 0.235 4.663 4.470 -0.071 0.000 0.248 113 S C -1.373 173.086 174.600 -0.235 0.000 1.021 113 S CA -0.299 57.738 58.200 -0.272 0.000 1.090 113 S CB 0.138 62.987 63.200 -0.585 0.000 1.039 113 S HN 0.384 8.476 8.310 -0.363 0.000 0.514 114 V N 1.108 120.951 119.914 -0.117 0.000 3.158 114 V HA 0.321 4.421 4.120 -0.035 0.000 0.315 114 V C -1.538 174.573 176.094 0.028 0.000 1.148 114 V CA -1.863 60.419 62.300 -0.030 0.000 1.042 114 V CB 2.722 34.546 31.823 0.001 0.000 1.101 114 V HN -0.604 7.702 8.190 -0.072 -0.159 0.448 115 Y N 1.431 121.709 120.300 -0.037 0.000 2.754 115 Y HA -0.137 4.394 4.550 -0.032 0.000 0.349 115 Y C -0.974 174.918 175.900 -0.015 0.000 1.179 115 Y CA 1.103 59.187 58.100 -0.026 0.000 1.538 115 Y CB -0.257 38.191 38.460 -0.020 0.000 1.200 115 Y HN 0.008 8.414 8.280 0.209 0.000 0.522 116 G N 3.807 112.437 108.800 -0.282 0.000 2.566 116 G HA2 0.010 3.868 3.960 -0.170 0.000 0.138 116 G HA3 0.010 3.945 3.960 -0.042 0.000 0.138 116 G C -2.392 172.414 174.900 -0.157 0.000 1.133 116 G CA 0.089 45.094 45.100 -0.157 0.000 1.037 116 G HN 0.102 8.155 8.290 -0.396 0.000 0.491 117 L N 0.000 121.179 121.223 -0.073 0.000 2.949 117 L HA 0.000 4.288 4.340 -0.086 0.000 0.249 117 L CA 0.000 54.806 54.840 -0.058 0.000 0.813 117 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 117 L HN 0.000 8.209 8.230 -0.036 0.000 0.502