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 1s6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEVVLKMKVE GMTCHSCTST IEGKIGKLQG VQRIKVSLDN QEATIVYQPH DATA SEQUENCE LISVEEMKKQ IEAMGFPAFV KKIEGR 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.943 3.960 -0.029 0.000 0.000 1 G C 0.000 174.879 174.900 -0.035 0.000 0.000 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.000 2 E N 0.264 120.446 120.200 -0.030 0.000 2.385 2 E HA 0.347 4.684 4.350 -0.021 0.000 0.254 2 E C -0.850 175.714 176.600 -0.060 0.000 1.228 2 E CA -0.604 55.777 56.400 -0.032 0.000 0.956 2 E CB 1.112 30.802 29.700 -0.018 0.000 1.116 2 E HN 0.021 8.366 8.360 -0.025 0.000 0.507 3 V N 0.579 120.433 119.914 -0.100 0.000 2.604 3 V HA 0.192 4.245 4.120 -0.112 0.000 0.305 3 V C -1.116 174.817 176.094 -0.269 0.000 1.043 3 V CA -1.096 61.111 62.300 -0.154 0.000 0.888 3 V CB 2.230 33.970 31.823 -0.138 0.000 0.995 3 V HN 0.740 8.757 8.190 -0.096 0.115 0.429 4 V N 5.469 125.257 119.914 -0.210 0.000 2.775 4 V HA 0.309 4.424 4.120 -0.229 -0.132 0.299 4 V C -1.326 174.594 176.094 -0.290 0.000 1.062 4 V CA -0.233 61.937 62.300 -0.217 0.000 1.063 4 V CB 1.550 33.303 31.823 -0.117 0.000 0.994 4 V HN 0.343 8.445 8.190 -0.147 0.000 0.483 5 L N 4.687 125.739 121.223 -0.286 0.000 2.422 5 L HA 0.515 4.768 4.340 -0.146 0.000 0.264 5 L C -2.618 174.212 176.870 -0.068 0.000 0.984 5 L CA -1.192 53.529 54.840 -0.197 0.000 0.819 5 L CB 3.614 45.489 42.059 -0.306 0.000 1.330 5 L HN 0.782 8.868 8.230 -0.239 0.000 0.410 6 K N 5.168 125.558 120.400 -0.017 0.000 2.244 6 K HA 0.623 5.102 4.320 0.016 -0.149 0.260 6 K C -0.822 175.807 176.600 0.048 0.000 0.951 6 K CA -1.116 55.180 56.287 0.016 0.000 0.826 6 K CB 2.345 34.852 32.500 0.013 0.000 1.108 6 K HN 0.191 8.432 8.250 -0.014 0.000 0.433 7 M N 3.021 122.658 119.600 0.062 0.000 2.602 7 M HA 0.592 5.212 4.480 0.091 -0.085 0.312 7 M C -1.741 174.613 176.300 0.090 0.000 1.181 7 M CA -1.046 54.303 55.300 0.083 0.000 0.910 7 M CB 4.127 36.776 32.600 0.082 0.000 1.723 7 M HN 1.061 9.274 8.290 0.052 0.108 0.459 8 K N 1.096 121.575 120.400 0.131 0.000 2.156 8 K HA 0.326 4.697 4.320 0.085 0.000 0.271 8 K C -1.225 175.442 176.600 0.113 0.000 0.995 8 K CA -1.042 55.320 56.287 0.124 0.000 0.890 8 K CB 1.891 34.493 32.500 0.170 0.000 1.073 8 K HN 0.639 8.874 8.250 0.163 0.113 0.454 9 V N 4.766 124.722 119.914 0.070 0.000 2.361 9 V HA 0.154 4.324 4.120 0.083 0.000 0.252 9 V C -1.574 174.538 176.094 0.029 0.000 0.986 9 V CA -1.089 61.241 62.300 0.050 0.000 1.033 9 V CB -0.175 31.654 31.823 0.010 0.000 1.282 9 V HN 0.468 8.689 8.190 0.051 0.000 0.514 10 E N 2.492 122.733 120.200 0.067 0.000 2.397 10 E HA -0.186 4.180 4.350 0.027 0.000 0.254 10 E C 1.563 178.215 176.600 0.088 0.000 1.231 10 E CA 0.559 56.993 56.400 0.057 0.000 0.954 10 E CB 0.586 30.321 29.700 0.059 0.000 1.024 10 E HN -0.196 8.224 8.360 0.100 0.000 0.481 11 G N -0.482 108.374 108.800 0.092 0.000 2.454 11 G HA2 -0.370 3.683 3.960 0.155 0.000 0.225 11 G HA3 -0.370 3.787 3.960 0.327 0.000 0.225 11 G C 0.066 175.063 174.900 0.161 0.000 1.138 11 G CA 1.104 46.321 45.100 0.195 0.000 0.667 11 G HN 0.414 8.740 8.290 0.059 0.000 0.512 12 M N 0.966 120.481 119.600 -0.143 0.000 2.065 12 M HA -0.256 3.781 4.480 -0.738 0.000 0.259 12 M C 1.414 177.609 176.300 -0.175 0.000 1.069 12 M CA 2.218 57.228 55.300 -0.484 0.000 1.110 12 M CB 0.486 32.674 32.600 -0.688 0.000 1.328 12 M HN -0.510 7.604 8.290 -0.151 0.085 0.405 13 T N -3.944 110.544 114.554 -0.110 0.000 4.107 13 T HA -0.491 3.833 4.350 -0.044 0.000 0.332 13 T C -1.275 173.376 174.700 -0.082 0.000 0.795 13 T CA 1.896 63.962 62.100 -0.058 0.000 1.900 13 T CB -0.679 68.180 68.868 -0.015 0.000 1.940 13 T HN 0.173 8.346 8.240 -0.112 0.000 0.832 14 C N -0.644 118.574 119.300 -0.138 0.000 2.701 14 C HA 0.178 4.475 4.460 -0.271 0.000 0.336 14 C C -0.181 174.675 174.990 -0.224 0.000 1.123 14 C CA -2.051 56.829 59.018 -0.230 0.000 1.326 14 C CB 2.609 30.219 27.740 -0.217 0.000 1.833 14 C HN -0.458 7.620 8.230 -0.163 0.054 0.473 15 H N 5.127 124.170 119.070 -0.045 0.000 3.775 15 H HA 0.064 4.588 4.556 -0.053 0.000 0.200 15 H C -1.223 174.083 175.328 -0.037 0.000 1.655 15 H CA 0.313 56.335 56.048 -0.042 0.000 1.359 15 H CB -1.981 27.764 29.762 -0.028 0.000 1.643 15 H HN 0.601 8.347 8.280 -0.891 0.000 0.706 16 S N -0.043 115.615 115.700 -0.070 0.000 3.101 16 S HA 0.177 4.650 4.470 0.005 0.000 0.252 16 S C -1.363 173.205 174.600 -0.054 0.000 0.920 16 S CA 0.281 58.454 58.200 -0.046 0.000 1.158 16 S CB 1.079 64.233 63.200 -0.078 0.000 1.125 16 S HN 0.094 8.246 8.310 -0.117 0.088 0.608 17 C N 0.875 120.124 119.300 -0.084 0.000 3.421 17 C HA 0.289 4.716 4.460 -0.055 0.000 0.194 17 C C -0.974 173.961 174.990 -0.092 0.000 1.418 17 C CA -0.785 58.167 59.018 -0.110 0.000 1.226 17 C CB 0.431 28.015 27.740 -0.261 0.000 1.875 17 C HN -0.253 7.930 8.230 -0.078 0.000 0.561 18 T N -2.394 112.137 114.554 -0.038 0.000 3.447 18 T HA 0.066 4.398 4.350 -0.029 0.000 0.218 18 T C 1.087 175.785 174.700 -0.004 0.000 0.972 18 T CA 0.480 62.568 62.100 -0.020 0.000 1.264 18 T CB 0.530 69.394 68.868 -0.005 0.000 1.284 18 T HN -0.663 7.564 8.240 -0.021 0.000 0.361 19 S N 1.423 117.126 115.700 0.004 0.000 2.374 19 S HA -0.334 4.269 4.470 0.010 -0.127 0.227 19 S C 1.852 176.460 174.600 0.013 0.000 1.037 19 S CA 3.424 61.630 58.200 0.010 0.000 1.024 19 S CB -0.612 62.595 63.200 0.011 0.000 0.861 19 S HN 0.037 8.351 8.310 0.006 0.000 0.456 20 T N 4.469 119.032 114.554 0.014 0.000 2.570 20 T HA -0.410 3.953 4.350 0.022 0.000 0.266 20 T C 1.947 176.662 174.700 0.024 0.000 1.071 20 T CA 4.641 66.754 62.100 0.021 0.000 1.172 20 T CB -0.485 68.399 68.868 0.027 0.000 0.864 20 T HN -0.020 8.227 8.240 0.011 0.000 0.421 21 I N 0.919 121.501 120.570 0.021 0.000 2.163 21 I HA -0.572 3.620 4.170 0.038 0.000 0.243 21 I C 1.274 177.405 176.117 0.024 0.000 1.085 21 I CA 4.420 65.736 61.300 0.027 0.000 1.347 21 I CB -0.332 37.678 38.000 0.016 0.000 1.044 21 I HN -0.289 7.846 8.210 0.011 0.081 0.408 22 E N 0.218 120.428 120.200 0.018 0.000 2.012 22 E HA -0.575 3.790 4.350 0.024 0.000 0.197 22 E C 2.650 179.263 176.600 0.021 0.000 1.007 22 E CA 3.583 59.995 56.400 0.020 0.000 0.816 22 E CB -0.448 29.262 29.700 0.015 0.000 0.762 22 E HN 0.463 8.715 8.360 0.013 0.116 0.451 23 G N -0.736 108.075 108.800 0.018 0.000 2.529 23 G HA2 -0.390 3.580 3.960 0.017 0.000 0.219 23 G HA3 -0.390 3.580 3.960 0.016 0.000 0.219 23 G C 1.308 176.219 174.900 0.019 0.000 1.177 23 G CA 1.909 47.019 45.100 0.018 0.000 0.773 23 G HN 0.199 8.499 8.290 0.017 0.000 0.573 24 K N 1.763 122.175 120.400 0.021 0.000 1.991 24 K HA -0.268 4.062 4.320 0.018 0.000 0.212 24 K C 2.715 179.326 176.600 0.020 0.000 1.049 24 K CA 2.483 58.783 56.287 0.021 0.000 0.932 24 K CB -0.191 32.325 32.500 0.026 0.000 0.717 24 K HN -0.202 7.955 8.250 0.022 0.107 0.441 25 I N -1.357 119.228 120.570 0.023 0.000 2.454 25 I HA -0.321 3.860 4.170 0.017 0.000 0.254 25 I C 2.398 178.529 176.117 0.023 0.000 1.156 25 I CA 2.022 63.336 61.300 0.023 0.000 1.433 25 I CB -1.408 36.610 38.000 0.031 0.000 1.082 25 I HN 0.475 8.590 8.210 0.026 0.111 0.432 26 G N -0.344 108.470 108.800 0.024 0.000 2.499 26 G HA2 -0.362 3.616 3.960 0.030 0.000 0.221 26 G HA3 -0.362 3.667 3.960 0.022 -0.056 0.221 26 G C 0.217 175.128 174.900 0.019 0.000 1.109 26 G CA 1.745 46.860 45.100 0.024 0.000 0.749 26 G HN 0.326 8.430 8.290 0.024 0.201 0.568 27 K N -2.186 118.223 120.400 0.015 0.000 2.400 27 K HA -0.021 4.306 4.320 0.011 0.000 0.194 27 K C 0.070 176.674 176.600 0.006 0.000 1.033 27 K CA 0.028 56.321 56.287 0.011 0.000 1.021 27 K CB 0.418 32.924 32.500 0.009 0.000 0.808 27 K HN -0.287 7.811 8.250 0.015 0.161 0.505 28 L N -0.288 120.937 121.223 0.004 0.000 2.453 28 L HA -0.066 4.267 4.340 -0.012 0.000 0.272 28 L C -0.053 176.810 176.870 -0.012 0.000 1.182 28 L CA -0.068 54.766 54.840 -0.010 0.000 0.858 28 L CB 0.361 42.408 42.059 -0.021 0.000 1.120 28 L HN -0.281 7.783 8.230 0.008 0.170 0.474 29 Q N 3.866 123.654 119.800 -0.020 0.000 2.244 29 Q HA -0.327 4.013 4.340 -0.000 0.000 0.278 29 Q C 0.486 176.473 176.000 -0.021 0.000 1.093 29 Q CA 1.872 57.666 55.803 -0.014 0.000 0.916 29 Q CB -0.368 28.360 28.738 -0.016 0.000 1.159 29 Q HN 0.420 8.675 8.270 -0.024 0.000 0.384 30 G N 3.274 112.080 108.800 0.009 0.000 2.253 30 G HA2 -0.294 3.701 3.960 0.059 0.000 0.209 30 G HA3 -0.294 3.668 3.960 0.003 0.000 0.209 30 G C -1.414 173.535 174.900 0.083 0.000 0.997 30 G CA -0.451 44.670 45.100 0.035 0.000 0.640 30 G HN -0.095 8.207 8.290 0.019 0.000 0.496 31 V N 0.483 120.434 119.914 0.062 0.000 2.614 31 V HA -0.214 4.153 4.120 0.190 -0.133 0.291 31 V C -1.076 175.066 176.094 0.079 0.000 1.049 31 V CA 1.819 64.182 62.300 0.104 0.000 1.038 31 V CB 0.491 32.357 31.823 0.072 0.000 0.980 31 V HN -0.279 7.872 8.190 0.026 0.055 0.481 32 Q N 6.839 126.689 119.800 0.084 0.000 2.477 32 Q HA 0.179 4.543 4.340 0.041 0.000 0.252 32 Q C 0.121 176.144 176.000 0.039 0.000 0.869 32 Q CA 0.477 56.310 55.803 0.051 0.000 0.969 32 Q CB 3.213 31.976 28.738 0.042 0.000 1.144 32 Q HN 0.776 9.115 8.270 0.115 0.000 0.577 33 R N -2.065 118.462 120.500 0.043 0.000 2.739 33 R HA 0.297 4.654 4.340 0.029 0.000 0.271 33 R C -2.631 173.694 176.300 0.041 0.000 1.010 33 R CA -0.537 55.582 56.100 0.032 0.000 0.897 33 R CB 4.186 34.495 30.300 0.016 0.000 1.236 33 R HN -0.615 7.690 8.270 0.058 0.000 0.466 34 I N 0.806 121.396 120.570 0.033 0.000 2.769 34 I HA 0.702 5.040 4.170 0.040 -0.145 0.298 34 I C -1.938 174.192 176.117 0.021 0.000 1.128 34 I CA -2.014 59.307 61.300 0.034 0.000 1.031 34 I CB 3.730 41.754 38.000 0.041 0.000 1.235 34 I HN 0.179 8.404 8.210 0.025 0.000 0.423 35 K N 7.827 128.238 120.400 0.018 0.000 2.613 35 K HA 0.402 4.854 4.320 0.010 -0.126 0.248 35 K C -1.567 175.040 176.600 0.012 0.000 0.959 35 K CA -1.109 55.184 56.287 0.011 0.000 0.855 35 K CB 2.602 35.105 32.500 0.006 0.000 1.143 35 K HN 0.797 9.060 8.250 0.022 0.000 0.437 36 V N 5.438 125.358 119.914 0.009 0.000 2.394 36 V HA 0.153 4.279 4.120 0.009 0.000 0.282 36 V C -0.866 175.229 176.094 0.001 0.000 1.031 36 V CA -0.413 61.890 62.300 0.005 0.000 0.881 36 V CB 1.298 33.121 31.823 -0.000 0.000 0.982 36 V HN 0.913 9.569 8.190 0.008 -0.461 0.451 37 S N 7.228 122.928 115.700 0.001 0.000 2.426 37 S HA 0.312 4.782 4.470 0.001 0.000 0.236 37 S C 0.200 174.799 174.600 -0.001 0.000 1.368 37 S CA -2.678 55.522 58.200 0.001 0.000 1.154 37 S CB -0.148 63.054 63.200 0.002 0.000 1.037 37 S HN 0.563 8.875 8.310 0.004 0.000 0.481 38 L N 7.038 128.259 121.223 -0.002 0.000 2.079 38 L HA -0.300 4.025 4.340 -0.025 0.000 0.210 38 L C 0.990 177.865 176.870 0.009 0.000 1.081 38 L CA 2.915 57.752 54.840 -0.006 0.000 0.752 38 L CB -0.154 41.905 42.059 0.001 0.000 0.896 38 L HN 0.345 8.575 8.230 0.001 0.000 0.433 39 D N -2.550 117.860 120.400 0.016 0.000 2.160 39 D HA -0.348 4.306 4.640 0.023 0.000 0.189 39 D C 0.969 177.273 176.300 0.008 0.000 1.003 39 D CA 2.866 56.874 54.000 0.013 0.000 0.846 39 D CB -0.374 40.427 40.800 0.002 0.000 0.949 39 D HN -0.114 8.265 8.370 0.016 0.000 0.446 40 N N -2.808 115.895 118.700 0.004 0.000 2.494 40 N HA -0.046 4.696 4.740 0.004 0.000 0.182 40 N C -0.824 174.689 175.510 0.006 0.000 1.076 40 N CA 0.193 53.245 53.050 0.005 0.000 0.908 40 N CB 0.613 39.103 38.487 0.005 0.000 0.967 40 N HN -0.704 7.599 8.380 0.003 0.079 0.449 41 Q N -7.507 112.295 119.800 0.002 0.000 2.481 41 Q HA -0.503 3.886 4.340 -0.012 -0.056 0.258 41 Q C -1.904 174.102 176.000 0.010 0.000 0.961 41 Q CA 1.496 57.298 55.803 -0.000 0.000 1.121 41 Q CB -2.756 25.983 28.738 0.001 0.000 1.503 41 Q HN -0.038 8.037 8.270 0.001 0.196 0.544 42 E N -2.742 117.466 120.200 0.012 0.000 2.408 42 E HA 0.672 5.144 4.350 0.035 -0.101 0.275 42 E C -2.939 173.672 176.600 0.019 0.000 0.935 42 E CA -1.332 55.082 56.400 0.024 0.000 0.775 42 E CB 4.936 34.650 29.700 0.024 0.000 1.277 42 E HN -0.476 7.853 8.360 0.006 0.035 0.455 43 A N 0.986 123.822 122.820 0.027 0.000 2.606 43 A HA 0.810 5.249 4.320 0.017 -0.109 0.293 43 A C -2.316 175.285 177.584 0.027 0.000 1.082 43 A CA -0.937 51.115 52.037 0.025 0.000 0.685 43 A CB 4.172 23.189 19.000 0.028 0.000 1.284 43 A HN 1.047 9.220 8.150 0.038 0.000 0.408 44 T N 2.928 117.495 114.554 0.021 0.000 2.840 44 T HA 0.749 5.263 4.350 0.007 -0.160 0.287 44 T C -1.156 173.554 174.700 0.017 0.000 0.991 44 T CA -0.018 62.088 62.100 0.010 0.000 0.964 44 T CB 1.411 70.278 68.868 -0.002 0.000 0.954 44 T HN 0.718 8.862 8.240 0.019 0.107 0.438 45 I N 6.149 126.732 120.570 0.021 0.000 2.797 45 I HA 0.584 4.912 4.170 0.053 -0.126 0.307 45 I C -2.581 173.516 176.117 -0.033 0.000 1.033 45 I CA -1.628 59.703 61.300 0.053 0.000 1.071 45 I CB 4.210 42.310 38.000 0.167 0.000 1.255 45 I HN 0.990 9.203 8.210 0.005 0.000 0.445 46 V N 3.377 123.291 119.914 -0.001 0.000 2.531 46 V HA 0.853 5.017 4.120 -0.227 -0.180 0.301 46 V C -2.184 173.944 176.094 0.056 0.000 1.034 46 V CA -2.935 59.319 62.300 -0.076 0.000 0.865 46 V CB 2.383 34.175 31.823 -0.051 0.000 0.995 46 V HN 0.553 8.783 8.190 0.067 0.000 0.424 47 Y N 3.728 124.029 120.300 0.001 0.000 2.764 47 Y HA 0.832 5.615 4.550 0.003 -0.231 0.331 47 Y C -2.893 173.009 175.900 0.003 0.000 1.280 47 Y CA -2.466 55.636 58.100 0.004 0.000 1.065 47 Y CB 1.955 40.420 38.460 0.009 0.000 1.319 47 Y HN 1.082 9.154 8.280 -0.347 0.000 0.453 48 Q N -3.289 116.734 119.800 0.372 0.000 2.375 48 Q HA 0.555 5.013 4.340 0.197 0.000 0.271 48 Q C -1.866 174.312 176.000 0.297 0.000 1.074 48 Q CA -3.632 52.321 55.803 0.249 0.000 0.808 48 Q CB 1.986 30.773 28.738 0.081 0.000 1.327 48 Q HN -0.019 8.447 8.270 0.327 0.000 0.441 49 P HA 0.231 4.932 4.420 0.172 -0.178 0.241 49 P C -1.763 175.723 177.300 0.309 0.000 1.760 49 P CA 0.690 63.925 63.100 0.226 0.000 1.081 49 P CB -0.840 30.974 31.700 0.189 0.000 1.975 50 H N 0.261 119.352 119.070 0.035 0.000 1.719 50 H HA 0.087 4.650 4.556 0.012 0.000 0.154 50 H C 0.207 175.534 175.328 -0.002 0.000 1.014 50 H CA 0.922 56.980 56.048 0.016 0.000 1.028 50 H CB 2.286 32.062 29.762 0.023 0.000 0.866 50 H HN 0.362 8.713 8.280 0.204 0.051 0.314 51 L N -1.105 120.190 121.223 0.121 0.000 2.446 51 L HA -0.012 4.341 4.340 0.022 0.000 0.219 51 L C -0.034 176.820 176.870 -0.026 0.000 1.116 51 L CA 1.132 55.994 54.840 0.036 0.000 0.844 51 L CB 1.101 43.187 42.059 0.045 0.000 0.970 51 L HN -0.277 8.056 8.230 0.171 0.000 0.457 52 I N -2.370 118.167 120.570 -0.055 0.000 2.785 52 I HA 0.203 4.299 4.170 -0.123 0.000 0.302 52 I C -1.669 174.380 176.117 -0.113 0.000 1.069 52 I CA -2.126 59.088 61.300 -0.144 0.000 1.045 52 I CB 4.236 42.039 38.000 -0.329 0.000 1.236 52 I HN -0.926 7.253 8.210 -0.008 0.026 0.429 53 S N 7.620 123.251 115.700 -0.115 0.000 2.763 53 S HA 0.124 4.568 4.470 -0.043 0.000 0.237 53 S C 0.673 175.234 174.600 -0.065 0.000 0.966 53 S CA 0.397 58.554 58.200 -0.071 0.000 1.017 53 S CB -0.433 62.730 63.200 -0.061 0.000 0.780 53 S HN 0.387 8.620 8.310 -0.127 0.000 0.476 54 V N -0.461 119.392 119.914 -0.103 0.000 0.550 54 V HA -0.667 3.439 4.120 -0.024 0.000 0.092 54 V C -0.500 175.559 176.094 -0.058 0.000 2.065 54 V CA 3.665 65.955 62.300 -0.016 0.000 3.496 54 V CB -0.472 31.413 31.823 0.103 0.000 0.788 54 V HN 0.079 8.031 8.190 -0.180 0.130 0.820 55 E N -1.781 118.386 120.200 -0.054 0.000 2.122 55 E HA -0.342 3.981 4.350 -0.046 0.000 0.190 55 E C 2.083 178.631 176.600 -0.087 0.000 0.977 55 E CA 2.978 59.341 56.400 -0.062 0.000 0.820 55 E CB 0.149 29.811 29.700 -0.064 0.000 0.770 55 E HN -0.198 8.050 8.360 -0.046 0.085 0.462 56 E N 0.464 120.603 120.200 -0.102 0.000 2.086 56 E HA -0.366 3.940 4.350 -0.073 0.000 0.200 56 E C 2.196 178.732 176.600 -0.107 0.000 1.012 56 E CA 3.276 59.617 56.400 -0.097 0.000 0.812 56 E CB -1.052 28.587 29.700 -0.102 0.000 0.743 56 E HN -0.109 8.191 8.360 -0.101 0.000 0.453 57 M N -2.144 117.351 119.600 -0.175 0.000 2.147 57 M HA -0.397 3.990 4.480 -0.154 0.000 0.253 57 M C 2.647 178.912 176.300 -0.058 0.000 1.075 57 M CA 3.174 58.375 55.300 -0.165 0.000 1.085 57 M CB -0.806 31.597 32.600 -0.328 0.000 1.305 57 M HN -0.072 8.076 8.290 -0.246 -0.005 0.409 58 K N -1.960 118.418 120.400 -0.037 0.000 2.031 58 K HA -0.297 4.035 4.320 0.020 0.000 0.205 58 K C 2.540 179.134 176.600 -0.010 0.000 1.049 58 K CA 3.379 59.661 56.287 -0.008 0.000 0.939 58 K CB -0.220 32.262 32.500 -0.030 0.000 0.717 58 K HN 0.051 8.127 8.250 -0.059 0.138 0.438 59 K N 0.306 120.687 120.400 -0.032 0.000 2.211 59 K HA -0.316 4.145 4.320 -0.014 -0.150 0.204 59 K C 2.849 179.443 176.600 -0.010 0.000 1.047 59 K CA 2.806 59.079 56.287 -0.023 0.000 0.935 59 K CB -0.774 31.703 32.500 -0.037 0.000 0.728 59 K HN -0.271 7.882 8.250 -0.051 0.067 0.452 60 Q N -1.873 117.919 119.800 -0.014 0.000 2.084 60 Q HA -0.299 4.037 4.340 -0.007 0.000 0.202 60 Q C 2.253 178.265 176.000 0.021 0.000 0.978 60 Q CA 3.077 58.878 55.803 -0.004 0.000 0.844 60 Q CB -0.111 28.619 28.738 -0.015 0.000 0.898 60 Q HN 0.144 8.376 8.270 -0.028 0.021 0.426 61 I N -0.430 120.160 120.570 0.034 0.000 2.226 61 I HA -0.440 3.779 4.170 0.081 0.000 0.245 61 I C 2.397 178.566 176.117 0.087 0.000 1.100 61 I CA 3.035 64.377 61.300 0.070 0.000 1.374 61 I CB -0.135 37.910 38.000 0.075 0.000 1.057 61 I HN -0.343 7.759 8.210 0.020 0.120 0.413 62 E N 0.932 121.169 120.200 0.062 0.000 2.070 62 E HA -0.396 4.217 4.350 0.087 -0.211 0.197 62 E C 2.772 179.390 176.600 0.031 0.000 1.004 62 E CA 3.103 59.538 56.400 0.058 0.000 0.805 62 E CB -0.250 29.473 29.700 0.038 0.000 0.744 62 E HN 0.006 8.312 8.360 0.042 0.080 0.451 63 A N -1.152 121.678 122.820 0.018 0.000 2.024 63 A HA -0.213 4.102 4.320 -0.009 0.000 0.220 63 A C 1.682 179.264 177.584 -0.002 0.000 1.164 63 A CA 2.679 54.717 52.037 0.001 0.000 0.643 63 A CB -0.647 18.352 19.000 -0.001 0.000 0.806 63 A HN 0.189 8.239 8.150 0.017 0.110 0.451 64 M N -4.508 115.108 119.600 0.027 0.000 2.279 64 M HA -0.232 4.261 4.480 0.021 0.000 0.264 64 M C 1.349 177.608 176.300 -0.068 0.000 1.062 64 M CA 0.721 56.042 55.300 0.034 0.000 1.099 64 M CB 0.042 32.726 32.600 0.140 0.000 1.394 64 M HN -0.372 7.773 8.290 0.053 0.177 0.426 65 G N -3.686 105.044 108.800 -0.116 0.000 2.797 65 G HA2 -0.237 3.610 3.960 -0.188 0.000 0.195 65 G HA3 -0.237 3.449 3.960 -0.456 0.000 0.195 65 G C -0.592 174.109 174.900 -0.332 0.000 1.026 65 G CA -0.263 44.664 45.100 -0.288 0.000 0.759 65 G HN 0.035 8.155 8.290 -0.030 0.152 0.475 66 F N 3.302 123.262 119.950 0.016 0.000 2.444 66 F HA 0.275 4.813 4.527 0.018 0.000 0.360 66 F C -1.529 174.291 175.800 0.033 0.000 1.106 66 F CA -3.553 54.459 58.000 0.021 0.000 1.170 66 F CB 0.112 39.124 39.000 0.021 0.000 1.113 66 F HN -0.329 7.960 8.300 -0.017 0.000 0.521 67 P HA 0.007 4.497 4.420 0.118 0.000 0.269 67 P C -2.030 175.376 177.300 0.178 0.000 1.263 67 P CA -0.173 63.013 63.100 0.142 0.000 0.813 67 P CB -0.572 31.193 31.700 0.108 0.000 0.868 68 A N 2.448 125.374 122.820 0.177 0.000 2.517 68 A HA 0.077 4.550 4.320 0.179 -0.046 0.280 68 A C -1.902 175.850 177.584 0.281 0.000 1.353 68 A CA -0.857 51.291 52.037 0.185 0.000 0.907 68 A CB 2.358 21.439 19.000 0.136 0.000 1.495 68 A HN -0.253 7.987 8.150 0.150 0.000 0.506 69 F N -4.240 115.736 119.950 0.044 0.000 2.741 69 F HA 0.116 4.665 4.527 0.036 0.000 0.311 69 F C -2.434 173.390 175.800 0.040 0.000 1.149 69 F CA 0.059 58.081 58.000 0.037 0.000 0.930 69 F CB 4.491 43.510 39.000 0.032 0.000 1.312 69 F HN 0.178 8.603 8.300 0.207 0.000 0.450 70 V N 4.270 123.954 119.914 -0.383 0.000 2.364 70 V HA 0.144 4.245 4.120 -0.031 0.000 0.272 70 V C -1.497 174.640 176.094 0.072 0.000 1.036 70 V CA -0.100 62.106 62.300 -0.158 0.000 0.880 70 V CB 1.262 32.934 31.823 -0.252 0.000 0.991 70 V HN 0.298 7.633 8.190 -1.425 0.000 0.460 71 K N 7.961 128.435 120.400 0.124 0.000 2.157 71 K HA 0.035 4.471 4.320 0.193 0.000 0.207 71 K C -0.314 176.330 176.600 0.074 0.000 1.030 71 K CA 1.526 57.894 56.287 0.135 0.000 0.965 71 K CB 1.040 33.609 32.500 0.114 0.000 0.877 71 K HN 0.141 8.446 8.250 0.091 0.000 0.460 72 K N -1.246 119.182 120.400 0.045 0.000 2.267 72 K HA 0.153 4.487 4.320 0.023 0.000 0.236 72 K C -1.843 174.766 176.600 0.016 0.000 1.030 72 K CA -1.002 55.298 56.287 0.020 0.000 0.930 72 K CB 1.908 34.407 32.500 -0.000 0.000 1.182 72 K HN -0.082 8.092 8.250 0.048 0.105 0.474 73 I N -7.531 113.039 120.570 0.000 0.000 3.334 73 I HA 0.376 4.574 4.170 0.046 0.000 0.316 73 I C -0.845 175.256 176.117 -0.027 0.000 1.251 73 I CA -2.503 58.806 61.300 0.015 0.000 0.929 73 I CB 3.273 41.291 38.000 0.030 0.000 1.317 73 I HN -0.141 8.061 8.210 -0.014 0.000 0.479 74 E N 1.689 121.889 120.200 0.000 0.000 2.390 74 E HA 0.032 4.319 4.350 -0.106 0.000 0.261 74 E C -0.400 176.195 176.600 -0.008 0.000 1.076 74 E CA 0.010 56.394 56.400 -0.028 0.000 0.905 74 E CB 0.610 30.339 29.700 0.048 0.000 0.984 74 E HN 0.145 8.545 8.360 0.065 0.000 0.427 75 G N -0.120 108.668 108.800 -0.020 0.000 2.328 75 G HA2 -0.038 3.923 3.960 0.002 0.000 0.295 75 G HA3 -0.038 3.918 3.960 -0.007 0.000 0.295 75 G C -2.671 172.219 174.900 -0.017 0.000 1.413 75 G CA -0.198 44.897 45.100 -0.009 0.000 0.817 75 G HN -0.155 8.111 8.290 -0.039 0.000 0.546 76 R N 0.000 120.494 120.500 -0.011 0.000 2.786 76 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 76 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 76 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 76 R HN 0.000 8.267 8.270 -0.005 0.000 0.535