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 2km8_1_B DATA FIRST_RESID 22 DATA SEQUENCE NPPSRVVYLG SIPYDQTEEQ ILDLCSNVGP VINLKMMFDP QTGRSKGYAF DATA SEQUENCE IEFRDLESSA SAVRNLNGYQ LGSRFLKCGY SSNS 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 22 N HA 0.000 4.847 4.740 0.178 0.000 0.220 22 N C 0.000 175.539 175.510 0.049 0.000 1.280 22 N CA 0.000 53.118 53.050 0.113 0.000 0.885 22 N CB 0.000 38.556 38.487 0.116 0.000 1.341 23 P HA 0.229 4.641 4.420 -0.012 0.000 0.274 23 P C -1.868 175.416 177.300 -0.026 0.000 1.264 23 P CA -0.720 62.390 63.100 0.016 0.000 0.795 23 P CB 0.176 31.900 31.700 0.041 0.000 1.064 24 P HA 0.083 4.371 4.420 -0.220 0.000 0.255 24 P C -1.911 175.386 177.300 -0.005 0.000 1.248 24 P CA 0.516 63.559 63.100 -0.095 0.000 0.807 24 P CB 1.005 32.655 31.700 -0.083 0.000 1.150 25 S N -4.570 111.155 115.700 0.042 0.000 2.543 25 S HA 0.569 5.252 4.470 0.043 -0.187 0.273 25 S C -0.981 173.656 174.600 0.061 0.000 1.152 25 S CA -0.765 57.458 58.200 0.037 0.000 0.910 25 S CB 2.727 65.916 63.200 -0.017 0.000 1.105 25 S HN -0.798 7.478 8.310 0.044 0.061 0.465 26 R N -0.080 120.458 120.500 0.064 0.000 1.961 26 R HA 0.113 4.506 4.340 0.087 0.000 0.056 26 R C -2.754 173.622 176.300 0.127 0.000 0.825 26 R CA 1.143 57.300 56.100 0.095 0.000 3.086 26 R CB 2.695 33.064 30.300 0.114 0.000 1.119 26 R HN 0.422 8.712 8.270 0.034 0.000 0.539 27 V N -1.849 118.103 119.914 0.063 0.000 3.074 27 V HA 0.486 4.818 4.120 0.183 -0.103 0.314 27 V C -1.706 174.356 176.094 -0.053 0.000 1.117 27 V CA -3.243 59.103 62.300 0.076 0.000 1.014 27 V CB 3.726 35.598 31.823 0.082 0.000 1.057 27 V HN -0.346 7.791 8.190 0.012 0.061 0.438 28 V N -0.300 119.637 119.914 0.039 0.000 2.604 28 V HA 0.427 4.628 4.120 -0.215 -0.210 0.305 28 V C -0.886 175.251 176.094 0.072 0.000 1.043 28 V CA -2.038 60.243 62.300 -0.032 0.000 0.888 28 V CB 2.504 34.419 31.823 0.153 0.000 0.995 28 V HN 0.158 8.323 8.190 0.135 0.106 0.429 29 Y N 4.223 124.459 120.300 -0.107 0.000 2.342 29 Y HA 0.294 4.685 4.550 -0.265 0.000 0.338 29 Y C -0.981 174.886 175.900 -0.055 0.000 0.965 29 Y CA -3.097 54.902 58.100 -0.169 0.000 1.159 29 Y CB 0.785 39.126 38.460 -0.198 0.000 1.157 29 Y HN 0.364 8.506 8.280 -0.229 0.000 0.486 30 L N 3.802 125.106 121.223 0.134 0.000 2.277 30 L HA 0.347 4.681 4.340 -0.010 0.000 0.284 30 L C -0.725 175.990 176.870 -0.258 0.000 1.028 30 L CA -0.889 53.950 54.840 -0.002 0.000 0.835 30 L CB -0.010 42.079 42.059 0.049 0.000 1.215 30 L HN 0.116 8.467 8.230 0.202 0.000 0.425 31 G N 2.875 111.392 108.800 -0.471 0.000 2.764 31 G HA2 0.033 2.664 3.960 -2.332 0.000 0.218 31 G HA3 0.033 3.219 3.960 -1.291 0.000 0.218 31 G C -0.541 173.997 174.900 -0.603 0.000 1.304 31 G CA 0.570 44.913 45.100 -1.262 0.000 0.847 31 G HN -0.016 8.119 8.290 -0.259 0.000 0.610 32 S N 3.119 118.627 115.700 -0.320 0.000 3.355 32 S HA -0.005 4.384 4.470 -0.135 0.000 0.293 32 S C -1.630 172.883 174.600 -0.145 0.000 1.197 32 S CA 0.385 58.477 58.200 -0.180 0.000 1.117 32 S CB -1.352 61.749 63.200 -0.165 0.000 1.587 32 S HN -0.091 8.051 8.310 -0.281 0.000 0.536 33 I N 5.616 126.122 120.570 -0.107 0.000 2.548 33 I HA 0.361 4.489 4.170 -0.070 0.000 0.287 33 I C -2.775 173.328 176.117 -0.024 0.000 1.103 33 I CA -2.659 58.607 61.300 -0.056 0.000 1.049 33 I CB 4.220 42.206 38.000 -0.025 0.000 1.232 33 I HN 0.195 8.324 8.210 -0.100 0.021 0.429 34 P HA 0.171 4.348 4.420 -0.406 0.000 0.272 34 P C 0.047 177.310 177.300 -0.061 0.000 1.240 34 P CA -1.159 61.794 63.100 -0.244 0.000 0.791 34 P CB 0.745 32.276 31.700 -0.283 0.000 0.978 35 Y N -3.403 116.908 120.300 0.019 0.000 2.736 35 Y HA -0.233 4.362 4.550 0.076 0.000 0.298 35 Y C 0.016 175.933 175.900 0.028 0.000 1.156 35 Y CA -0.245 57.870 58.100 0.026 0.000 1.384 35 Y CB -1.467 36.969 38.460 -0.040 0.000 0.976 35 Y HN 0.300 7.743 8.280 -1.395 0.000 0.556 36 D N -2.228 118.216 120.400 0.072 0.000 2.144 36 D HA -0.149 4.527 4.640 0.060 0.000 0.199 36 D C 0.202 176.548 176.300 0.077 0.000 0.984 36 D CA 2.088 56.120 54.000 0.053 0.000 0.834 36 D CB -0.068 40.736 40.800 0.006 0.000 0.955 36 D HN -0.224 7.991 8.370 -0.023 0.142 0.465 37 Q N -1.680 118.173 119.800 0.088 0.000 2.339 37 Q HA 0.262 4.652 4.340 0.084 0.000 0.268 37 Q C -1.159 174.911 176.000 0.117 0.000 1.027 37 Q CA -0.624 55.234 55.803 0.091 0.000 0.759 37 Q CB 1.412 30.197 28.738 0.078 0.000 1.244 37 Q HN -0.597 7.716 8.270 0.084 0.007 0.464 38 T N 0.837 115.461 114.554 0.117 0.000 2.747 38 T HA 0.256 4.698 4.350 0.153 0.000 0.236 38 T C 0.651 175.404 174.700 0.089 0.000 1.046 38 T CA -2.183 59.995 62.100 0.129 0.000 1.054 38 T CB 1.454 70.411 68.868 0.148 0.000 2.287 38 T HN 0.018 8.318 8.240 0.101 0.000 0.523 39 E N 0.901 121.144 120.200 0.073 0.000 2.204 39 E HA -0.288 4.088 4.350 0.044 0.000 0.195 39 E C 2.195 178.819 176.600 0.040 0.000 0.990 39 E CA 3.217 59.645 56.400 0.045 0.000 0.821 39 E CB -0.772 28.945 29.700 0.028 0.000 0.750 39 E HN 0.401 8.810 8.360 0.081 0.000 0.477 40 E N -0.674 119.554 120.200 0.046 0.000 2.028 40 E HA -0.298 4.069 4.350 0.029 0.000 0.190 40 E C 1.538 178.164 176.600 0.043 0.000 0.984 40 E CA 2.666 59.089 56.400 0.038 0.000 0.800 40 E CB -0.240 29.483 29.700 0.040 0.000 0.758 40 E HN -0.758 7.606 8.360 0.055 0.029 0.448 41 Q N -1.072 118.761 119.800 0.055 0.000 2.046 41 Q HA -0.210 4.162 4.340 0.053 0.000 0.200 41 Q C 2.707 178.747 176.000 0.065 0.000 0.975 41 Q CA 2.701 58.540 55.803 0.060 0.000 0.836 41 Q CB 0.004 28.784 28.738 0.069 0.000 0.896 41 Q HN -0.147 8.160 8.270 0.061 0.000 0.428 42 I N -0.092 120.520 120.570 0.069 0.000 2.127 42 I HA -0.422 3.802 4.170 0.091 0.000 0.241 42 I C 2.202 178.350 176.117 0.051 0.000 1.075 42 I CA 2.311 63.655 61.300 0.073 0.000 1.334 42 I CB -1.490 36.554 38.000 0.073 0.000 1.040 42 I HN 0.220 8.473 8.210 0.071 0.000 0.405 43 L N -2.437 118.804 121.223 0.030 0.000 2.302 43 L HA -0.330 3.994 4.340 -0.027 0.000 0.218 43 L C 0.342 177.218 176.870 0.010 0.000 1.100 43 L CA 2.716 57.556 54.840 0.001 0.000 0.774 43 L CB -0.463 41.597 42.059 0.002 0.000 0.896 43 L HN -0.269 7.874 8.230 0.035 0.108 0.439 44 D N -5.101 115.321 120.400 0.037 0.000 2.473 44 D HA 0.120 4.788 4.640 0.046 0.000 0.242 44 D C 1.321 177.663 176.300 0.070 0.000 1.106 44 D CA 0.929 54.957 54.000 0.047 0.000 0.854 44 D CB 2.391 43.214 40.800 0.038 0.000 1.192 44 D HN -0.308 7.883 8.370 0.045 0.206 0.503 45 L N 0.975 122.248 121.223 0.083 0.000 2.079 45 L HA -0.296 4.095 4.340 0.084 0.000 0.210 45 L C 0.790 177.741 176.870 0.135 0.000 1.081 45 L CA 3.514 58.419 54.840 0.109 0.000 0.752 45 L CB -0.349 41.797 42.059 0.146 0.000 0.896 45 L HN 0.390 8.467 8.230 0.077 0.200 0.433 46 C N -2.632 116.763 119.300 0.158 0.000 2.631 46 C HA -0.222 4.398 4.460 0.266 0.000 0.283 46 C C 0.902 176.110 174.990 0.363 0.000 1.295 46 C CA 2.215 61.395 59.018 0.269 0.000 1.697 46 C CB 0.342 28.242 27.740 0.268 0.000 2.128 46 C HN -0.172 8.127 8.230 0.122 0.004 0.503 47 S N -1.634 114.205 115.700 0.232 0.000 2.448 47 S HA -0.321 4.375 4.470 0.378 0.000 0.247 47 S C 0.237 174.966 174.600 0.214 0.000 1.033 47 S CA 2.446 60.784 58.200 0.230 0.000 1.003 47 S CB -0.215 63.020 63.200 0.059 0.000 0.786 47 S HN -0.116 8.249 8.310 0.093 0.000 0.495 48 N N 1.906 120.694 118.700 0.148 0.000 2.718 48 N HA -0.255 4.519 4.740 0.057 0.000 0.315 48 N C -0.571 174.975 175.510 0.061 0.000 1.191 48 N CA 1.793 54.888 53.050 0.075 0.000 1.172 48 N CB -0.821 37.687 38.487 0.035 0.000 1.441 48 N HN -0.377 8.019 8.380 0.146 0.071 0.519 49 V N -1.010 118.950 119.914 0.077 0.000 3.448 49 V HA 0.057 4.181 4.120 0.007 0.000 0.266 49 V C -2.125 174.005 176.094 0.059 0.000 1.837 49 V CA 0.487 62.807 62.300 0.034 0.000 1.013 49 V CB 1.765 33.573 31.823 -0.025 0.000 0.947 49 V HN 0.511 8.714 8.190 0.101 0.048 0.338 50 G N -0.185 108.696 108.800 0.136 0.000 2.364 50 G HA2 0.264 4.275 3.960 0.085 0.000 0.286 50 G HA3 0.264 4.293 3.960 0.116 0.000 0.286 50 G C -3.872 171.141 174.900 0.187 0.000 1.241 50 G CA 0.303 45.482 45.100 0.131 0.000 0.887 50 G HN -0.041 8.261 8.290 0.200 0.108 0.484 51 P HA 0.222 4.682 4.420 0.066 0.000 0.276 51 P C -1.303 176.073 177.300 0.126 0.000 1.244 51 P CA -0.460 62.708 63.100 0.114 0.000 0.801 51 P CB 0.991 32.740 31.700 0.081 0.000 1.006 52 V N -1.928 117.943 119.914 -0.071 0.000 4.114 52 V HA 0.090 3.880 4.120 -0.550 0.000 0.293 52 V C -0.440 175.555 176.094 -0.165 0.000 1.371 52 V CA -1.612 60.474 62.300 -0.357 0.000 0.929 52 V CB 2.338 33.834 31.823 -0.545 0.000 1.281 52 V HN -0.266 7.892 8.190 -0.054 0.000 0.468 53 I N -2.119 118.338 120.570 -0.188 0.000 3.612 53 I HA 0.032 4.174 4.170 -0.046 0.000 0.267 53 I C -0.745 175.333 176.117 -0.065 0.000 1.072 53 I CA 0.699 61.955 61.300 -0.073 0.000 1.429 53 I CB 1.769 39.756 38.000 -0.022 0.000 1.875 53 I HN -0.166 7.869 8.210 -0.292 0.000 0.380 54 N N -0.373 118.287 118.700 -0.067 0.000 2.240 54 N HA 0.281 5.002 4.740 -0.031 0.000 0.302 54 N C -2.164 173.326 175.510 -0.033 0.000 1.106 54 N CA -0.982 52.049 53.050 -0.031 0.000 0.778 54 N CB 3.038 41.529 38.487 0.008 0.000 1.431 54 N HN -0.146 8.183 8.380 -0.085 0.000 0.479 55 L N 0.715 121.928 121.223 -0.018 0.000 2.436 55 L HA 0.468 5.013 4.340 0.024 -0.191 0.268 55 L C -1.422 175.453 176.870 0.008 0.000 0.974 55 L CA -0.759 54.080 54.840 -0.000 0.000 0.826 55 L CB 2.879 44.924 42.059 -0.023 0.000 1.291 55 L HN 0.345 8.563 8.230 -0.019 0.000 0.406 56 K N 4.680 125.099 120.400 0.031 0.000 2.464 56 K HA 0.391 4.682 4.320 -0.047 0.000 0.253 56 K C -2.134 174.447 176.600 -0.032 0.000 0.933 56 K CA -1.309 54.961 56.287 -0.028 0.000 0.801 56 K CB 3.645 36.099 32.500 -0.077 0.000 1.271 56 K HN 0.286 8.586 8.250 0.084 0.000 0.430 57 M N 2.571 122.111 119.600 -0.099 0.000 2.386 57 M HA 0.417 5.015 4.480 -0.063 -0.156 0.293 57 M C -1.545 174.538 176.300 -0.362 0.000 1.120 57 M CA -0.095 55.125 55.300 -0.134 0.000 0.909 57 M CB 3.110 35.673 32.600 -0.062 0.000 1.661 57 M HN 0.285 8.503 8.290 -0.120 0.000 0.452 58 M N 3.307 122.614 119.600 -0.488 0.000 2.773 58 M HA 0.328 3.954 4.480 -1.424 0.000 0.270 58 M C -2.307 173.490 176.300 -0.838 0.000 1.238 58 M CA -0.147 54.617 55.300 -0.894 0.000 0.832 58 M CB 4.567 36.879 32.600 -0.481 0.000 1.672 58 M HN 0.555 8.681 8.290 -0.274 0.000 0.480 59 F N -3.402 116.551 119.950 0.005 0.000 2.790 59 F HA 0.864 5.601 4.527 0.115 -0.142 0.386 59 F C 0.035 175.842 175.800 0.012 0.000 1.206 59 F CA -2.039 55.983 58.000 0.037 0.000 1.109 59 F CB 2.335 41.320 39.000 -0.026 0.000 1.469 59 F HN 0.085 7.810 8.300 -0.959 0.000 0.513 60 D N -0.290 120.257 120.400 0.244 0.000 2.638 60 D HA 0.400 5.067 4.640 0.044 0.000 0.245 60 D C -1.129 175.225 176.300 0.089 0.000 1.176 60 D CA -3.491 50.573 54.000 0.106 0.000 0.996 60 D CB -1.332 39.523 40.800 0.092 0.000 1.012 60 D HN -0.107 8.450 8.370 0.312 0.000 0.515 61 P HA -0.094 4.361 4.420 0.058 0.000 0.217 61 P C 0.256 177.569 177.300 0.022 0.000 1.151 61 P CA 1.901 65.033 63.100 0.054 0.000 0.828 61 P CB 0.136 31.868 31.700 0.053 0.000 0.788 62 Q N -2.004 117.800 119.800 0.006 0.000 2.389 62 Q HA -0.140 4.198 4.340 -0.003 0.000 0.201 62 Q C 1.673 177.669 176.000 -0.007 0.000 0.956 62 Q CA 0.987 56.786 55.803 -0.006 0.000 0.871 62 Q CB 0.075 28.801 28.738 -0.020 0.000 0.990 62 Q HN 0.088 8.359 8.270 0.002 0.000 0.554 63 T N -2.855 111.690 114.554 -0.015 0.000 2.685 63 T HA -0.293 4.045 4.350 -0.021 0.000 0.268 63 T C 1.049 175.750 174.700 0.002 0.000 1.034 63 T CA 1.071 63.160 62.100 -0.017 0.000 1.149 63 T CB 0.063 68.908 68.868 -0.038 0.000 0.860 63 T HN -0.241 7.984 8.240 -0.024 0.000 0.449 64 G N 1.404 110.215 108.800 0.018 0.000 2.176 64 G HA2 -0.331 3.770 3.960 0.041 0.000 0.252 64 G HA3 -0.331 3.643 3.960 0.022 0.000 0.252 64 G C -0.894 174.031 174.900 0.041 0.000 1.024 64 G CA 0.246 45.364 45.100 0.031 0.000 0.755 64 G HN -0.256 7.939 8.290 0.021 0.108 0.507 65 R N -1.705 118.824 120.500 0.048 0.000 3.609 65 R HA 0.146 4.524 4.340 0.063 0.000 0.149 65 R C -0.013 176.356 176.300 0.116 0.000 0.948 65 R CA -0.473 55.664 56.100 0.062 0.000 1.014 65 R CB 1.877 32.197 30.300 0.032 0.000 1.404 65 R HN -0.616 7.577 8.270 0.040 0.101 0.493 66 S N 3.045 118.810 115.700 0.107 0.000 2.596 66 S HA -0.126 4.580 4.470 0.393 0.000 0.298 66 S C -0.577 174.220 174.600 0.328 0.000 1.255 66 S CA 1.086 59.438 58.200 0.253 0.000 1.083 66 S CB 0.810 64.043 63.200 0.054 0.000 0.837 66 S HN 0.015 8.343 8.310 0.030 0.000 0.499 67 K N 4.866 125.485 120.400 0.365 0.000 2.057 67 K HA -0.060 4.477 4.320 0.361 0.000 0.209 67 K C 0.873 177.773 176.600 0.501 0.000 1.028 67 K CA 1.514 58.026 56.287 0.376 0.000 0.950 67 K CB 0.779 33.438 32.500 0.265 0.000 0.784 67 K HN 0.060 8.532 8.250 0.370 0.000 0.448 68 G N -3.150 105.876 108.800 0.375 0.000 2.955 68 G HA2 0.241 4.523 3.960 0.535 0.000 0.336 68 G HA3 0.241 4.612 3.960 0.302 -0.229 0.336 68 G C -1.521 173.458 174.900 0.133 0.000 1.264 68 G CA -0.567 44.745 45.100 0.353 0.000 1.096 68 G HN -0.338 8.095 8.290 0.237 0.000 0.486 69 Y N 5.312 125.695 120.300 0.138 0.000 2.352 69 Y HA 0.511 5.402 4.550 0.156 -0.247 0.339 69 Y C -2.202 173.752 175.900 0.090 0.000 0.992 69 Y CA -0.988 57.183 58.100 0.118 0.000 1.100 69 Y CB 3.460 41.971 38.460 0.085 0.000 1.192 69 Y HN 0.044 8.523 8.280 0.331 0.000 0.458 70 A N 2.984 125.979 122.820 0.291 0.000 2.455 70 A HA 0.684 5.214 4.320 0.172 -0.107 0.300 70 A C -2.388 175.501 177.584 0.508 0.000 1.040 70 A CA -1.510 50.687 52.037 0.267 0.000 0.697 70 A CB 3.829 22.914 19.000 0.141 0.000 1.265 70 A HN 0.950 9.244 8.150 0.241 0.000 0.407 71 F N 1.101 121.082 119.950 0.052 0.000 2.411 71 F HA 0.555 5.309 4.527 0.168 -0.126 0.352 71 F C -0.893 174.943 175.800 0.061 0.000 1.123 71 F CA -3.203 54.847 58.000 0.083 0.000 1.044 71 F CB 1.962 40.974 39.000 0.020 0.000 1.135 71 F HN -0.027 8.377 8.300 0.329 0.094 0.461 72 I N 3.391 124.084 120.570 0.204 0.000 2.428 72 I HA 0.445 4.841 4.170 0.030 -0.208 0.279 72 I C -1.146 174.989 176.117 0.030 0.000 1.040 72 I CA -1.595 59.742 61.300 0.061 0.000 1.171 72 I CB 1.056 39.063 38.000 0.012 0.000 1.312 72 I HN 0.579 8.912 8.210 0.205 0.000 0.470 73 E N 6.745 126.955 120.200 0.018 0.000 2.289 73 E HA 0.134 4.557 4.350 0.120 0.000 0.278 73 E C -1.096 175.478 176.600 -0.043 0.000 1.032 73 E CA -0.638 55.791 56.400 0.050 0.000 0.854 73 E CB 1.845 31.584 29.700 0.065 0.000 1.046 73 E HN -0.054 8.322 8.360 0.027 0.000 0.409 74 F N 4.575 124.544 119.950 0.032 0.000 2.375 74 F HA 0.110 4.653 4.527 0.027 0.000 0.317 74 F C 0.770 176.584 175.800 0.024 0.000 1.124 74 F CA 0.452 58.467 58.000 0.025 0.000 1.050 74 F CB 1.469 40.478 39.000 0.015 0.000 1.314 74 F HN 0.087 8.578 8.300 0.319 0.000 0.511 75 R N -0.739 119.932 120.500 0.285 0.000 2.103 75 R HA -0.341 4.061 4.340 0.103 0.000 0.242 75 R C -0.335 176.040 176.300 0.125 0.000 1.142 75 R CA 2.897 59.089 56.100 0.153 0.000 0.960 75 R CB 0.619 31.004 30.300 0.141 0.000 0.858 75 R HN 0.411 8.938 8.270 0.429 0.000 0.439 76 D N -6.960 113.522 120.400 0.137 0.000 3.056 76 D HA 0.039 4.737 4.640 0.096 0.000 0.303 76 D C 0.295 176.628 176.300 0.055 0.000 1.195 76 D CA -0.560 53.492 54.000 0.088 0.000 0.721 76 D CB 0.996 41.834 40.800 0.063 0.000 1.276 76 D HN -0.857 7.612 8.370 0.178 0.007 0.452 77 L N 0.411 121.656 121.223 0.036 0.000 2.302 77 L HA -0.407 3.932 4.340 -0.001 0.000 0.218 77 L C 2.128 178.991 176.870 -0.011 0.000 1.100 77 L CA 3.740 58.585 54.840 0.007 0.000 0.774 77 L CB -0.443 41.621 42.059 0.008 0.000 0.896 77 L HN 0.556 8.812 8.230 0.044 0.000 0.439 78 E N -0.476 119.726 120.200 0.004 0.000 2.004 78 E HA -0.319 4.022 4.350 -0.015 0.000 0.192 78 E C 1.857 178.439 176.600 -0.031 0.000 0.987 78 E CA 3.188 59.584 56.400 -0.006 0.000 0.822 78 E CB -0.647 29.061 29.700 0.014 0.000 0.779 78 E HN 0.275 8.577 8.360 0.022 0.071 0.458 79 S N -0.275 115.424 115.700 -0.001 0.000 2.368 79 S HA -0.257 4.179 4.470 -0.056 0.000 0.225 79 S C 2.142 176.576 174.600 -0.276 0.000 1.030 79 S CA 3.700 61.873 58.200 -0.045 0.000 0.999 79 S CB -0.848 62.458 63.200 0.177 0.000 0.844 79 S HN -0.025 8.311 8.310 0.042 0.000 0.459 80 S N 1.939 117.522 115.700 -0.195 0.000 2.382 80 S HA -0.389 3.718 4.470 -0.605 0.000 0.228 80 S C 1.779 176.239 174.600 -0.233 0.000 1.027 80 S CA 3.801 61.827 58.200 -0.289 0.000 0.991 80 S CB -0.291 62.869 63.200 -0.066 0.000 0.823 80 S HN 0.415 8.599 8.310 -0.036 0.105 0.469 81 A N 2.986 125.721 122.820 -0.142 0.000 1.851 81 A HA -0.319 3.945 4.320 -0.094 0.000 0.216 81 A C 2.249 179.750 177.584 -0.137 0.000 1.195 81 A CA 3.069 55.040 52.037 -0.109 0.000 0.622 81 A CB -0.835 18.123 19.000 -0.070 0.000 0.831 81 A HN -0.087 7.774 8.150 -0.105 0.226 0.444 82 S N -1.400 114.212 115.700 -0.147 0.000 2.383 82 S HA -0.308 4.099 4.470 -0.105 0.000 0.227 82 S C 2.211 176.691 174.600 -0.201 0.000 1.026 82 S CA 3.621 61.736 58.200 -0.141 0.000 0.981 82 S CB -0.003 63.131 63.200 -0.110 0.000 0.818 82 S HN -0.384 7.845 8.310 -0.134 0.000 0.472 83 A N 2.177 124.787 122.820 -0.350 0.000 1.844 83 A HA -0.130 4.017 4.320 -0.288 0.000 0.212 83 A C 1.389 178.795 177.584 -0.296 0.000 1.221 83 A CA 2.890 54.663 52.037 -0.440 0.000 0.607 83 A CB -0.495 17.837 19.000 -1.112 0.000 0.878 83 A HN 0.533 8.239 8.150 -0.408 0.200 0.451 84 V N -0.718 119.012 119.914 -0.306 0.000 2.332 84 V HA -0.361 3.860 4.120 -0.127 -0.177 0.248 84 V C 1.305 177.333 176.094 -0.111 0.000 1.055 84 V CA 3.607 65.808 62.300 -0.163 0.000 1.038 84 V CB -0.240 31.500 31.823 -0.140 0.000 0.651 84 V HN -0.114 7.726 8.190 -0.412 0.102 0.450 85 R N -2.912 117.518 120.500 -0.116 0.000 2.062 85 R HA -0.214 4.086 4.340 -0.067 0.000 0.231 85 R C 1.905 178.160 176.300 -0.076 0.000 1.136 85 R CA 2.142 58.192 56.100 -0.082 0.000 0.948 85 R CB -0.091 30.163 30.300 -0.078 0.000 0.845 85 R HN -0.322 7.857 8.270 -0.144 0.004 0.430 86 N N -1.804 116.842 118.700 -0.090 0.000 2.142 86 N HA -0.207 4.492 4.740 -0.067 0.000 0.186 86 N C 0.597 176.066 175.510 -0.068 0.000 1.023 86 N CA 1.968 54.972 53.050 -0.078 0.000 0.852 86 N CB 0.939 39.375 38.487 -0.084 0.000 0.998 86 N HN -0.323 7.876 8.380 -0.113 0.113 0.424 87 L N -6.011 115.172 121.223 -0.067 0.000 2.439 87 L HA 0.487 4.825 4.340 -0.005 0.000 0.270 87 L C -2.288 174.587 176.870 0.009 0.000 0.972 87 L CA -0.054 54.776 54.840 -0.018 0.000 0.836 87 L CB 1.465 43.514 42.059 -0.018 0.000 1.255 87 L HN 0.195 8.228 8.230 -0.097 0.139 0.404 88 N N 2.418 121.146 118.700 0.047 0.000 2.690 88 N HA 0.029 4.791 4.740 0.037 0.000 0.262 88 N C -1.056 174.511 175.510 0.096 0.000 0.936 88 N CA -0.089 52.987 53.050 0.043 0.000 0.990 88 N CB 1.798 40.282 38.487 -0.004 0.000 1.677 88 N HN 0.306 8.723 8.380 0.063 0.000 0.826 89 G N 1.336 110.193 108.800 0.094 0.000 2.814 89 G HA2 0.170 4.380 3.960 0.208 0.000 0.300 89 G HA3 0.170 4.208 3.960 0.131 0.000 0.300 89 G C -2.054 172.870 174.900 0.040 0.000 1.406 89 G CA -0.311 44.870 45.100 0.135 0.000 1.041 89 G HN -0.347 7.976 8.290 0.056 0.000 0.532 90 Y N 2.457 122.748 120.300 -0.014 0.000 2.524 90 Y HA 0.120 4.481 4.550 -0.316 0.000 0.347 90 Y C -1.339 174.561 175.900 -0.001 0.000 1.005 90 Y CA -2.021 55.997 58.100 -0.137 0.000 1.025 90 Y CB 3.053 41.480 38.460 -0.054 0.000 1.275 90 Y HN -0.395 7.951 8.280 0.109 0.000 0.460 91 Q N 4.438 124.094 119.800 -0.240 0.000 3.178 91 Q HA -0.242 4.231 4.340 0.222 0.000 0.340 91 Q C -1.723 173.955 176.000 -0.538 0.000 1.183 91 Q CA 1.234 56.972 55.803 -0.107 0.000 1.188 91 Q CB -0.872 27.916 28.738 0.082 0.000 1.043 91 Q HN 0.359 8.576 8.270 -0.088 0.000 0.438 92 L N 6.173 127.160 121.223 -0.393 0.000 2.505 92 L HA 0.182 4.326 4.340 -0.326 0.000 0.266 92 L C -1.127 175.634 176.870 -0.182 0.000 0.954 92 L CA -0.436 54.144 54.840 -0.434 0.000 0.852 92 L CB 2.916 44.562 42.059 -0.690 0.000 1.282 92 L HN -0.442 7.823 8.230 0.058 0.000 0.403 93 G N 3.661 112.389 108.800 -0.120 0.000 2.564 93 G HA2 -0.427 3.480 3.960 -0.089 0.000 0.273 93 G HA3 -0.427 3.720 3.960 -0.121 -0.260 0.273 93 G C -0.772 174.048 174.900 -0.135 0.000 1.242 93 G CA 1.009 46.042 45.100 -0.112 0.000 0.951 93 G HN 0.170 8.405 8.290 -0.091 0.000 0.564 94 S N 3.488 119.091 115.700 -0.162 0.000 2.503 94 S HA -0.027 4.348 4.470 -0.159 0.000 0.217 94 S C 0.342 174.736 174.600 -0.344 0.000 0.999 94 S CA 0.891 58.977 58.200 -0.190 0.000 0.914 94 S CB 0.407 63.523 63.200 -0.139 0.000 0.782 94 S HN -0.195 8.024 8.310 -0.150 0.000 0.520 95 R N -1.286 118.983 120.500 -0.384 0.000 2.867 95 R HA 0.137 3.909 4.340 -0.947 0.000 0.268 95 R C -1.650 174.326 176.300 -0.541 0.000 1.014 95 R CA -1.534 54.206 56.100 -0.598 0.000 0.946 95 R CB 3.195 33.302 30.300 -0.323 0.000 1.208 95 R HN -0.728 7.342 8.270 -0.276 0.034 0.477 96 F N -1.120 118.774 119.950 -0.093 0.000 2.394 96 F HA 0.150 4.548 4.527 -0.214 0.000 0.340 96 F C 0.730 176.486 175.800 -0.073 0.000 1.105 96 F CA -1.913 56.013 58.000 -0.123 0.000 1.124 96 F CB 0.797 39.746 39.000 -0.084 0.000 1.145 96 F HN -0.024 7.716 8.300 -0.933 0.000 0.505 97 L N -1.652 119.635 121.223 0.107 0.000 2.581 97 L HA -0.247 4.228 4.340 0.044 -0.109 0.299 97 L C 0.356 177.275 176.870 0.082 0.000 1.261 97 L CA 0.664 55.552 54.840 0.080 0.000 0.866 97 L CB -0.507 41.618 42.059 0.110 0.000 1.113 97 L HN 0.177 8.450 8.230 0.072 0.000 0.514 98 K N 1.488 121.911 120.400 0.040 0.000 2.156 98 K HA 0.356 4.693 4.320 0.029 0.000 0.250 98 K C -0.659 175.850 176.600 -0.152 0.000 0.955 98 K CA -2.359 53.922 56.287 -0.010 0.000 0.855 98 K CB 3.813 36.335 32.500 0.036 0.000 1.101 98 K HN 0.043 8.322 8.250 0.047 0.000 0.434 99 C N 1.787 120.999 119.300 -0.147 0.000 2.520 99 C HA 0.090 4.445 4.460 -0.175 0.000 0.369 99 C C 0.358 175.107 174.990 -0.401 0.000 1.244 99 C CA -0.638 58.262 59.018 -0.196 0.000 1.677 99 C CB -0.247 27.438 27.740 -0.092 0.000 2.324 99 C HN 0.428 8.613 8.230 -0.074 0.000 0.557 100 G N 4.072 112.463 108.800 -0.683 0.000 2.547 100 G HA2 0.163 3.145 3.960 -1.630 0.000 0.291 100 G HA3 0.163 3.093 3.960 -1.629 0.053 0.291 100 G C -1.448 173.304 174.900 -0.247 0.000 1.211 100 G CA -0.932 43.465 45.100 -1.172 0.000 0.950 100 G HN 0.592 8.519 8.290 -0.501 0.062 0.504 101 Y N -5.709 114.525 120.300 -0.109 0.000 2.466 101 Y HA 0.183 4.814 4.550 -0.011 -0.088 0.285 101 Y C -0.449 175.504 175.900 0.089 0.000 1.088 101 Y CA -0.793 57.310 58.100 0.005 0.000 1.039 101 Y CB 1.455 39.913 38.460 -0.003 0.000 1.363 101 Y HN -0.194 7.761 8.280 -0.540 0.000 0.570 102 S N 3.640 118.929 115.700 -0.684 0.000 2.593 102 S HA -0.268 4.125 4.470 -0.130 0.000 0.303 102 S C -0.755 173.843 174.600 -0.003 0.000 1.267 102 S CA 1.898 59.937 58.200 -0.268 0.000 1.047 102 S CB 0.394 63.435 63.200 -0.265 0.000 0.777 102 S HN -0.559 6.881 8.310 -1.449 0.000 0.498 103 S N 1.210 116.944 115.700 0.057 0.000 2.536 103 S HA 0.087 4.599 4.470 0.070 0.000 0.287 103 S C -1.107 173.529 174.600 0.059 0.000 1.101 103 S CA -0.870 57.371 58.200 0.070 0.000 0.950 103 S CB 1.719 64.971 63.200 0.085 0.000 1.056 103 S HN -0.098 8.254 8.310 0.070 0.000 0.481 104 N N 3.888 122.620 118.700 0.053 0.000 2.424 104 N HA 0.081 4.844 4.740 0.038 0.000 0.271 104 N C 0.201 175.732 175.510 0.035 0.000 0.985 104 N CA -0.088 52.987 53.050 0.040 0.000 0.921 104 N CB 0.938 39.446 38.487 0.035 0.000 1.149 104 N HN 0.234 8.648 8.380 0.057 0.000 0.492 105 S N 0.000 115.718 115.700 0.031 0.000 2.498 105 S HA 0.000 4.488 4.470 0.030 0.000 0.327 105 S CA 0.000 58.216 58.200 0.026 0.000 1.107 105 S CB 0.000 63.213 63.200 0.022 0.000 0.593 105 S HN 0.000 8.328 8.310 0.030 0.000 0.517