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 2e5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRL WEGQDVLARW TDGLLYLGTI KKVDSAREVC LVQFEDDSQF DATA SEQUENCE LVLWKDISPA ALSGPSSG 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 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.769 116.474 115.700 0.008 0.000 2.543 2 S HA 0.716 5.191 4.470 0.009 0.000 0.271 2 S C -0.951 173.655 174.600 0.010 0.000 1.148 2 S CA -0.697 57.508 58.200 0.009 0.000 0.914 2 S CB 1.486 64.691 63.200 0.009 0.000 1.096 2 S HN 0.511 8.825 8.310 0.007 0.000 0.471 3 S N 2.657 118.363 115.700 0.011 0.000 2.704 3 S HA 0.227 4.705 4.470 0.012 0.000 0.296 3 S C -0.455 174.155 174.600 0.015 0.000 1.138 3 S CA -0.784 57.424 58.200 0.012 0.000 0.875 3 S CB 1.290 64.497 63.200 0.012 0.000 1.151 3 S HN 0.152 8.469 8.310 0.011 0.000 0.500 4 G N 0.335 109.145 108.800 0.017 0.000 2.346 4 G HA2 0.022 3.995 3.960 0.023 0.000 0.275 4 G HA3 0.022 3.995 3.960 0.023 0.000 0.275 4 G C -0.814 174.100 174.900 0.023 0.000 1.190 4 G CA 0.326 45.439 45.100 0.022 0.000 1.015 4 G HN 0.045 8.344 8.290 0.016 0.000 0.441 5 S N 1.326 117.040 115.700 0.024 0.000 2.536 5 S HA 0.055 4.540 4.470 0.025 0.000 0.271 5 S C -0.535 174.079 174.600 0.022 0.000 1.134 5 S CA -0.749 57.464 58.200 0.022 0.000 0.897 5 S CB 2.417 65.627 63.200 0.017 0.000 1.094 5 S HN 0.023 8.348 8.310 0.024 0.000 0.473 6 S N 3.893 119.606 115.700 0.021 0.000 2.499 6 S HA 0.245 4.727 4.470 0.019 0.000 0.275 6 S C -0.133 174.458 174.600 -0.015 0.000 1.257 6 S CA -0.444 57.762 58.200 0.009 0.000 1.050 6 S CB 0.786 63.990 63.200 0.008 0.000 0.937 6 S HN 0.069 8.393 8.310 0.023 0.000 0.490 7 G N 4.119 112.901 108.800 -0.030 0.000 2.518 7 G HA2 0.103 4.044 3.960 -0.030 0.000 0.213 7 G HA3 0.103 4.039 3.960 -0.039 0.000 0.213 7 G C -1.525 173.320 174.900 -0.091 0.000 1.226 7 G CA 0.031 45.104 45.100 -0.045 0.000 0.822 7 G HN 0.598 8.875 8.290 -0.021 0.000 0.546 8 P HA 0.150 4.440 4.420 -0.216 0.000 0.272 8 P C -0.870 176.258 177.300 -0.285 0.000 1.223 8 P CA -0.565 62.398 63.100 -0.230 0.000 0.784 8 P CB 0.806 32.343 31.700 -0.271 0.000 0.923 9 R N -1.585 118.704 120.500 -0.352 0.000 2.140 9 R HA 0.121 4.346 4.340 -0.191 0.000 0.200 9 R C 0.116 176.177 176.300 -0.398 0.000 1.069 9 R CA -0.447 55.463 56.100 -0.317 0.000 1.088 9 R CB 0.502 30.580 30.300 -0.369 0.000 1.012 9 R HN 0.397 8.430 8.270 -0.396 0.000 0.500 10 L N -1.704 119.197 121.223 -0.538 0.000 3.829 10 L HA -0.335 3.936 4.340 -0.455 -0.203 0.440 10 L C -1.408 175.320 176.870 -0.237 0.000 1.192 10 L CA 0.501 55.080 54.840 -0.436 0.000 0.848 10 L CB -1.992 39.794 42.059 -0.455 0.000 1.744 10 L HN -0.424 7.543 8.230 -0.606 -0.100 0.920 11 W N -4.327 116.917 121.300 -0.093 0.000 2.129 11 W HA 0.115 4.743 4.660 -0.052 0.000 0.349 11 W C -0.671 175.831 176.519 -0.029 0.000 1.279 11 W CA -3.995 53.317 57.345 -0.054 0.000 1.306 11 W CB 0.286 29.720 29.460 -0.044 0.000 1.140 11 W HN -0.439 7.281 8.180 -0.755 0.007 0.613 12 E N 0.958 121.372 120.200 0.357 0.000 2.406 12 E HA -0.438 4.175 4.350 0.172 -0.159 0.258 12 E C 0.850 177.628 176.600 0.298 0.000 1.043 12 E CA 1.572 58.110 56.400 0.230 0.000 0.929 12 E CB -0.696 29.078 29.700 0.124 0.000 0.969 12 E HN 0.035 8.572 8.360 0.295 0.000 0.462 13 G N 4.849 113.794 108.800 0.242 0.000 2.141 13 G HA2 -0.456 3.591 3.960 0.144 0.000 0.195 13 G HA3 -0.456 3.621 3.960 0.194 0.000 0.195 13 G C -1.222 173.866 174.900 0.313 0.000 1.012 13 G CA -0.350 44.884 45.100 0.223 0.000 0.696 13 G HN 0.654 9.049 8.290 0.175 0.000 0.508 14 Q N 0.343 120.277 119.800 0.223 0.000 2.347 14 Q HA 0.231 4.687 4.340 0.194 0.000 0.262 14 Q C -1.361 174.629 176.000 -0.016 0.000 0.980 14 Q CA -2.169 53.654 55.803 0.032 0.000 0.867 14 Q CB 1.987 30.413 28.738 -0.521 0.000 1.242 14 Q HN -0.655 7.717 8.270 0.170 0.000 0.453 15 D N 8.560 128.970 120.400 0.017 0.000 2.389 15 D HA -0.034 4.629 4.640 0.039 0.000 0.263 15 D C -0.305 175.985 176.300 -0.016 0.000 1.255 15 D CA 2.114 56.125 54.000 0.019 0.000 0.914 15 D CB -0.679 40.141 40.800 0.034 0.000 1.116 15 D HN 0.378 8.780 8.370 0.054 0.000 0.502 16 V N -3.795 116.123 119.914 0.007 0.000 3.164 16 V HA 0.470 4.577 4.120 -0.022 0.000 0.313 16 V C -2.264 173.870 176.094 0.067 0.000 1.188 16 V CA -2.994 59.309 62.300 0.005 0.000 1.058 16 V CB 4.000 35.810 31.823 -0.021 0.000 1.110 16 V HN 0.512 8.724 8.190 0.036 0.000 0.453 17 L N -1.796 119.472 121.223 0.075 0.000 2.342 17 L HA 0.792 5.408 4.340 0.156 -0.182 0.276 17 L C -1.286 175.684 176.870 0.167 0.000 0.997 17 L CA -1.614 53.301 54.840 0.125 0.000 0.838 17 L CB 1.532 43.644 42.059 0.089 0.000 1.224 17 L HN 0.267 8.524 8.230 0.045 0.000 0.416 18 A N 3.756 126.729 122.820 0.255 0.000 2.276 18 A HA 0.386 4.831 4.320 0.207 0.000 0.300 18 A C -1.022 176.719 177.584 0.262 0.000 1.235 18 A CA -1.432 50.770 52.037 0.275 0.000 0.867 18 A CB 1.409 20.670 19.000 0.435 0.000 1.137 18 A HN 0.962 9.294 8.150 0.302 0.000 0.527 19 R N 5.681 126.290 120.500 0.182 0.000 2.738 19 R HA 0.174 4.858 4.340 0.261 -0.187 0.268 19 R C -0.607 175.735 176.300 0.070 0.000 1.062 19 R CA 0.346 56.545 56.100 0.166 0.000 1.158 19 R CB 1.608 31.972 30.300 0.107 0.000 1.046 19 R HN -0.088 8.271 8.270 0.149 0.000 0.493 20 W N 3.887 125.049 121.300 -0.230 0.000 2.762 20 W HA 0.386 4.795 4.660 -0.418 0.000 0.355 20 W C 0.702 177.105 176.519 -0.193 0.000 1.124 20 W CA -1.319 55.771 57.345 -0.425 0.000 1.141 20 W CB 3.346 32.208 29.460 -0.997 0.000 1.432 20 W HN 0.258 8.568 8.180 0.217 0.000 0.586 21 T N -0.705 113.663 114.554 -0.311 0.000 2.802 21 T HA -0.391 3.865 4.350 -0.157 0.000 0.269 21 T C 0.166 174.895 174.700 0.049 0.000 1.062 21 T CA 2.709 64.731 62.100 -0.131 0.000 1.133 21 T CB -0.366 68.410 68.868 -0.153 0.000 0.852 21 T HN 0.196 7.837 8.240 -0.999 0.000 0.485 22 D N 0.025 120.535 120.400 0.183 0.000 2.117 22 D HA -0.124 4.586 4.640 0.117 0.000 0.198 22 D C 0.421 176.796 176.300 0.125 0.000 0.982 22 D CA 0.830 54.927 54.000 0.161 0.000 0.828 22 D CB 0.260 41.188 40.800 0.213 0.000 0.967 22 D HN -0.421 8.109 8.370 0.331 0.039 0.464 23 G N -3.042 105.848 108.800 0.150 0.000 2.905 23 G HA2 -0.285 3.727 3.960 0.086 0.000 0.196 23 G HA3 -0.285 3.729 3.960 0.090 0.000 0.196 23 G C -1.170 173.821 174.900 0.153 0.000 1.044 23 G CA -0.285 44.884 45.100 0.116 0.000 0.778 23 G HN 0.008 8.317 8.290 0.197 0.099 0.474 24 L N 0.691 122.039 121.223 0.209 0.000 2.473 24 L HA -0.004 4.411 4.340 0.126 0.000 0.265 24 L C -0.574 176.486 176.870 0.317 0.000 1.243 24 L CA 0.325 55.289 54.840 0.206 0.000 0.822 24 L CB 0.105 42.254 42.059 0.150 0.000 1.101 24 L HN -0.283 8.080 8.230 0.223 0.000 0.507 25 L N -2.582 118.770 121.223 0.214 0.000 2.307 25 L HA -0.009 4.523 4.340 0.319 0.000 0.282 25 L C -0.629 176.403 176.870 0.270 0.000 1.051 25 L CA -0.589 54.404 54.840 0.255 0.000 0.804 25 L CB 0.367 42.502 42.059 0.125 0.000 1.197 25 L HN -0.173 8.122 8.230 0.108 0.000 0.431 26 Y N 0.735 121.063 120.300 0.047 0.000 2.468 26 Y HA 0.139 4.660 4.550 -0.047 0.000 0.342 26 Y C -0.944 174.993 175.900 0.062 0.000 1.021 26 Y CA -1.974 56.123 58.100 -0.004 0.000 1.079 26 Y CB 2.980 41.380 38.460 -0.100 0.000 1.226 26 Y HN 0.510 8.938 8.280 0.479 0.139 0.460 27 L N 2.514 123.830 121.223 0.155 0.000 2.477 27 L HA -0.028 4.390 4.340 0.131 0.000 0.272 27 L C -0.788 176.246 176.870 0.274 0.000 1.157 27 L CA 0.539 55.472 54.840 0.155 0.000 0.889 27 L CB 0.724 42.833 42.059 0.082 0.000 1.158 27 L HN 0.544 8.805 8.230 0.051 0.000 0.473 28 G N 4.917 113.871 108.800 0.256 0.000 2.612 28 G HA2 0.675 5.036 3.960 0.352 0.000 0.298 28 G HA3 0.675 4.852 3.960 0.361 0.000 0.298 28 G C -2.964 172.028 174.900 0.152 0.000 1.336 28 G CA -0.451 44.824 45.100 0.291 0.000 0.953 28 G HN 0.647 9.050 8.290 0.189 0.000 0.482 29 T N 5.259 119.878 114.554 0.108 0.000 2.779 29 T HA 0.372 4.762 4.350 0.067 0.000 0.280 29 T C -0.270 174.458 174.700 0.046 0.000 0.987 29 T CA -0.473 61.668 62.100 0.069 0.000 0.966 29 T CB 1.902 70.809 68.868 0.065 0.000 0.933 29 T HN -0.155 8.148 8.240 0.104 0.000 0.442 30 I N 8.675 129.270 120.570 0.042 0.000 2.818 30 I HA -0.362 3.826 4.170 0.030 0.000 0.285 30 I C 0.121 176.269 176.117 0.052 0.000 1.160 30 I CA 0.465 61.788 61.300 0.037 0.000 1.370 30 I CB -2.483 35.529 38.000 0.020 0.000 1.440 30 I HN 0.070 8.302 8.210 0.037 0.000 0.555 31 K N 8.606 129.025 120.400 0.031 0.000 2.128 31 K HA 0.011 4.352 4.320 0.036 0.000 0.202 31 K C 0.205 176.826 176.600 0.035 0.000 1.050 31 K CA 0.410 56.713 56.287 0.026 0.000 0.966 31 K CB 0.683 33.181 32.500 -0.003 0.000 0.759 31 K HN 0.872 9.034 8.250 0.016 0.098 0.454 32 K N -2.129 118.292 120.400 0.035 0.000 2.512 32 K HA 0.236 4.588 4.320 0.053 0.000 0.263 32 K C -2.508 174.140 176.600 0.081 0.000 0.966 32 K CA -1.418 54.897 56.287 0.047 0.000 0.851 32 K CB 3.779 36.290 32.500 0.019 0.000 1.395 32 K HN -0.228 7.934 8.250 0.029 0.106 0.440 33 V N 3.324 123.302 119.914 0.107 0.000 2.488 33 V HA 0.211 4.604 4.120 0.237 -0.131 0.293 33 V C -2.452 173.758 176.094 0.193 0.000 1.027 33 V CA -2.047 60.364 62.300 0.187 0.000 0.862 33 V CB 1.557 33.484 31.823 0.173 0.000 1.008 33 V HN 0.318 8.561 8.190 0.089 0.000 0.428 34 D N 9.364 129.883 120.400 0.198 0.000 2.303 34 D HA 0.416 5.104 4.640 0.081 0.000 0.236 34 D C -0.419 175.918 176.300 0.061 0.000 1.068 34 D CA -0.549 53.504 54.000 0.088 0.000 0.830 34 D CB 2.702 43.494 40.800 -0.013 0.000 1.109 34 D HN 0.080 8.489 8.370 0.237 0.103 0.496 35 S N 7.086 122.827 115.700 0.069 0.000 2.406 35 S HA -0.259 4.211 4.470 -0.001 0.000 0.224 35 S C 1.729 176.224 174.600 -0.174 0.000 1.030 35 S CA 2.641 60.844 58.200 0.005 0.000 0.958 35 S CB -0.018 63.252 63.200 0.117 0.000 0.811 35 S HN 0.584 8.942 8.310 0.080 0.000 0.489 36 A N 3.688 126.442 122.820 -0.110 0.000 1.869 36 A HA -0.179 4.080 4.320 -0.101 0.000 0.218 36 A C 1.566 179.034 177.584 -0.193 0.000 1.203 36 A CA 2.433 54.397 52.037 -0.122 0.000 0.638 36 A CB -0.671 18.280 19.000 -0.082 0.000 0.831 36 A HN 0.382 8.497 8.150 -0.058 0.000 0.450 37 R N -3.599 116.766 120.500 -0.225 0.000 2.317 37 R HA 0.064 4.270 4.340 -0.223 0.000 0.208 37 R C -0.974 175.046 176.300 -0.466 0.000 0.914 37 R CA -0.462 55.479 56.100 -0.265 0.000 1.060 37 R CB 0.181 30.365 30.300 -0.195 0.000 1.015 37 R HN -0.278 7.879 8.270 -0.188 0.000 0.498 38 E N -2.626 117.134 120.200 -0.733 0.000 2.228 38 E HA -0.406 2.582 4.350 -2.373 -0.062 0.213 38 E C -1.685 173.838 176.600 -1.795 0.000 1.282 38 E CA 0.763 56.137 56.400 -1.711 0.000 0.707 38 E CB -2.033 26.872 29.700 -1.326 0.000 1.150 38 E HN -0.603 7.195 8.360 -0.550 0.232 0.362 39 V N -9.494 109.906 119.914 -0.857 0.000 3.156 39 V HA 0.454 4.649 4.120 -0.014 -0.084 0.311 39 V C -1.537 174.795 176.094 0.397 0.000 1.208 39 V CA -3.173 59.045 62.300 -0.136 0.000 1.063 39 V CB 3.866 35.627 31.823 -0.104 0.000 1.098 39 V HN 0.186 8.061 8.190 -0.524 0.000 0.452 40 C N -0.401 119.084 119.300 0.309 0.000 2.599 40 C HA 0.323 5.041 4.460 0.213 -0.130 0.354 40 C C -1.111 173.935 174.990 0.093 0.000 1.092 40 C CA -0.536 58.613 59.018 0.219 0.000 1.280 40 C CB 3.105 30.960 27.740 0.192 0.000 1.829 40 C HN 0.776 9.025 8.230 0.228 0.117 0.454 41 L N 8.259 129.504 121.223 0.037 0.000 2.485 41 L HA 0.273 4.796 4.340 -0.045 -0.210 0.279 41 L C -1.849 175.008 176.870 -0.022 0.000 1.124 41 L CA 0.407 55.234 54.840 -0.022 0.000 0.888 41 L CB 0.596 42.627 42.059 -0.047 0.000 1.217 41 L HN 0.419 8.573 8.230 0.049 0.105 0.464 42 V N 6.717 126.603 119.914 -0.047 0.000 2.630 42 V HA 0.541 4.856 4.120 -0.034 -0.215 0.305 42 V C -1.685 174.232 176.094 -0.295 0.000 1.046 42 V CA -2.726 59.526 62.300 -0.080 0.000 0.934 42 V CB 2.543 34.383 31.823 0.028 0.000 1.003 42 V HN 0.001 8.170 8.190 -0.035 0.000 0.451 43 Q N 2.247 121.908 119.800 -0.232 0.000 2.301 43 Q HA 0.726 4.973 4.340 -0.502 -0.208 0.267 43 Q C -1.083 174.800 176.000 -0.195 0.000 1.035 43 Q CA -2.051 53.568 55.803 -0.307 0.000 0.856 43 Q CB 3.777 32.461 28.738 -0.091 0.000 1.337 43 Q HN -0.144 8.073 8.270 -0.088 0.000 0.450 44 F N 1.783 121.817 119.950 0.141 0.000 2.541 44 F HA 0.460 5.070 4.527 0.139 0.000 0.331 44 F C 1.518 177.371 175.800 0.089 0.000 1.057 44 F CA -3.138 54.944 58.000 0.137 0.000 0.975 44 F CB 1.831 40.938 39.000 0.179 0.000 1.246 44 F HN 0.346 8.412 8.300 -0.201 0.113 0.484 45 E N -0.451 119.915 120.200 0.277 0.000 2.333 45 E HA -0.384 4.040 4.350 0.122 0.000 0.200 45 E C 0.071 176.748 176.600 0.128 0.000 1.010 45 E CA 2.782 59.270 56.400 0.147 0.000 0.841 45 E CB 0.030 29.783 29.700 0.088 0.000 0.757 45 E HN 0.718 9.260 8.360 0.303 0.000 0.508 46 D N -1.998 118.508 120.400 0.178 0.000 2.889 46 D HA 0.073 4.770 4.640 0.095 0.000 0.243 46 D C -0.886 175.500 176.300 0.144 0.000 1.270 46 D CA -1.027 53.057 54.000 0.140 0.000 0.838 46 D CB -0.654 40.229 40.800 0.139 0.000 1.040 46 D HN -0.397 8.069 8.370 0.267 0.064 0.480 47 D N -3.405 117.065 120.400 0.116 0.000 2.839 47 D HA -0.457 4.222 4.640 0.066 0.000 0.229 47 D C -1.275 175.076 176.300 0.086 0.000 1.170 47 D CA 1.889 55.938 54.000 0.082 0.000 0.698 47 D CB -1.626 39.212 40.800 0.063 0.000 1.067 47 D HN -0.262 8.082 8.370 0.111 0.092 0.422 48 S N -0.358 115.422 115.700 0.134 0.000 2.409 48 S HA 0.029 4.574 4.470 0.125 0.000 0.308 48 S C -1.234 173.304 174.600 -0.103 0.000 1.080 48 S CA 0.817 59.099 58.200 0.137 0.000 1.081 48 S CB 0.567 64.024 63.200 0.427 0.000 1.009 48 S HN -0.704 7.669 8.310 0.198 0.056 0.502 49 Q N 6.069 125.845 119.800 -0.041 0.000 2.347 49 Q HA 0.453 4.823 4.340 -0.256 -0.183 0.262 49 Q C -0.905 175.129 176.000 0.056 0.000 0.980 49 Q CA -0.819 54.929 55.803 -0.092 0.000 0.867 49 Q CB 1.748 30.460 28.738 -0.043 0.000 1.242 49 Q HN 0.329 8.621 8.270 0.037 0.000 0.453 50 F N 5.220 125.041 119.950 -0.214 0.000 2.706 50 F HA 0.280 4.765 4.527 -0.069 0.000 0.328 50 F C -2.391 173.359 175.800 -0.083 0.000 1.123 50 F CA -1.423 56.513 58.000 -0.107 0.000 0.978 50 F CB 4.495 43.461 39.000 -0.057 0.000 1.404 50 F HN 0.277 8.489 8.300 -0.147 0.000 0.497 51 L N 2.005 122.903 121.223 -0.543 0.000 2.261 51 L HA 0.082 4.324 4.340 -0.164 0.000 0.289 51 L C -1.533 175.321 176.870 -0.027 0.000 1.059 51 L CA -0.421 54.245 54.840 -0.289 0.000 0.816 51 L CB -0.058 41.745 42.059 -0.426 0.000 1.191 51 L HN -0.045 7.187 8.230 -1.663 0.000 0.431 52 V N 5.240 125.190 119.914 0.061 0.000 2.370 52 V HA 0.144 4.349 4.120 0.141 0.000 0.283 52 V C -0.157 176.015 176.094 0.130 0.000 1.023 52 V CA -1.268 61.108 62.300 0.127 0.000 0.857 52 V CB 1.175 33.101 31.823 0.170 0.000 0.985 52 V HN 0.215 8.328 8.190 0.042 0.102 0.443 53 L N 5.231 126.515 121.223 0.101 0.000 2.477 53 L HA -0.314 4.047 4.340 0.035 0.000 0.289 53 L C 1.261 178.289 176.870 0.264 0.000 1.279 53 L CA 1.543 56.445 54.840 0.103 0.000 0.825 53 L CB 0.052 42.143 42.059 0.052 0.000 1.085 53 L HN 0.557 8.837 8.230 0.082 0.000 0.548 54 W N -0.608 120.690 121.300 -0.003 0.000 2.453 54 W HA -0.210 4.447 4.660 -0.006 0.000 0.289 54 W C 0.756 177.274 176.519 -0.002 0.000 1.215 54 W CA 1.733 59.075 57.345 -0.005 0.000 1.297 54 W CB -0.304 29.151 29.460 -0.009 0.000 1.113 54 W HN -0.170 8.130 8.180 0.200 0.000 0.551 55 K N -3.929 116.611 120.400 0.234 0.000 2.062 55 K HA -0.294 4.100 4.320 0.122 0.000 0.205 55 K C 0.729 177.388 176.600 0.098 0.000 1.051 55 K CA 1.392 57.758 56.287 0.132 0.000 0.941 55 K CB -0.296 32.260 32.500 0.094 0.000 0.719 55 K HN -0.032 8.352 8.250 0.224 0.000 0.440 56 D N -1.286 119.174 120.400 0.099 0.000 2.182 56 D HA -0.152 4.526 4.640 0.063 0.000 0.201 56 D C 0.207 176.563 176.300 0.094 0.000 0.986 56 D CA 2.742 56.791 54.000 0.082 0.000 0.847 56 D CB -0.112 40.733 40.800 0.075 0.000 0.942 56 D HN -0.190 8.247 8.370 0.111 0.000 0.467 57 I N -1.709 118.925 120.570 0.106 0.000 2.588 57 I HA -0.283 3.953 4.170 0.110 0.000 0.283 57 I C -0.745 175.404 176.117 0.053 0.000 1.119 57 I CA 1.201 62.554 61.300 0.088 0.000 1.419 57 I CB 0.593 38.634 38.000 0.067 0.000 1.394 57 I HN -0.924 7.341 8.210 0.127 0.021 0.562 58 S N 5.311 121.041 115.700 0.051 0.000 2.503 58 S HA 0.491 4.971 4.470 0.017 0.000 0.301 58 S C -2.253 172.346 174.600 -0.002 0.000 1.087 58 S CA -3.825 54.392 58.200 0.028 0.000 1.042 58 S CB 1.771 64.999 63.200 0.048 0.000 1.043 58 S HN 0.602 8.846 8.310 0.073 0.110 0.489 59 P HA 0.067 4.437 4.420 -0.083 0.000 0.271 59 P C -1.498 175.783 177.300 -0.033 0.000 1.220 59 P CA -0.284 62.785 63.100 -0.053 0.000 0.768 59 P CB 0.660 32.324 31.700 -0.060 0.000 0.848 60 A N 3.692 126.487 122.820 -0.041 0.000 2.273 60 A HA 0.178 4.492 4.320 -0.010 0.000 0.320 60 A C -0.772 176.796 177.584 -0.026 0.000 1.358 60 A CA -1.103 50.921 52.037 -0.021 0.000 0.910 60 A CB 0.632 19.627 19.000 -0.009 0.000 1.159 60 A HN -0.010 8.101 8.150 -0.066 0.000 0.526 61 A N 3.389 126.199 122.820 -0.018 0.000 2.450 61 A HA 0.044 4.352 4.320 -0.020 0.000 0.255 61 A C -0.064 177.516 177.584 -0.006 0.000 1.096 61 A CA 0.051 52.079 52.037 -0.014 0.000 0.778 61 A CB 0.405 19.398 19.000 -0.011 0.000 1.031 61 A HN 0.457 8.598 8.150 -0.013 0.000 0.494 62 L N 2.377 123.599 121.223 -0.002 0.000 2.121 62 L HA -0.027 4.317 4.340 0.007 0.000 0.200 62 L C 1.844 178.718 176.870 0.006 0.000 1.077 62 L CA 0.928 55.772 54.840 0.006 0.000 0.766 62 L CB -0.002 42.066 42.059 0.015 0.000 0.931 62 L HN 0.477 8.705 8.230 -0.004 0.000 0.452 63 S N -1.070 114.633 115.700 0.006 0.000 2.329 63 S HA -0.025 4.449 4.470 0.007 0.000 0.215 63 S C 0.607 175.208 174.600 0.002 0.000 1.031 63 S CA 2.486 60.689 58.200 0.006 0.000 0.985 63 S CB 0.297 63.501 63.200 0.007 0.000 0.917 63 S HN 0.146 8.460 8.310 0.006 0.000 0.441 64 G N 0.578 109.378 108.800 0.000 0.000 2.270 64 G HA2 -0.155 3.804 3.960 -0.003 0.000 0.268 64 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.268 64 G C -2.797 172.102 174.900 -0.001 0.000 1.312 64 G CA -0.541 44.558 45.100 -0.001 0.000 1.050 64 G HN -0.242 8.048 8.290 0.000 0.000 0.474 65 P HA 0.075 4.494 4.420 -0.002 0.000 0.264 65 P C -1.207 176.093 177.300 -0.000 0.000 1.537 65 P CA -0.326 62.773 63.100 -0.001 0.000 1.189 65 P CB -0.411 31.288 31.700 -0.001 0.000 1.687 66 S N 3.995 119.695 115.700 0.000 0.000 2.752 66 S HA -0.190 4.281 4.470 0.002 0.000 0.329 66 S C 0.002 174.602 174.600 0.001 0.000 1.204 66 S CA 0.938 59.139 58.200 0.001 0.000 1.252 66 S CB -0.074 63.127 63.200 0.002 0.000 1.053 66 S HN -0.093 8.217 8.310 -0.000 0.000 0.533 67 S N 4.822 120.522 115.700 0.001 0.000 2.565 67 S HA 0.235 4.705 4.470 0.001 0.000 0.290 67 S C -0.465 174.136 174.600 0.001 0.000 1.150 67 S CA 0.145 58.345 58.200 0.001 0.000 1.058 67 S CB 1.320 64.520 63.200 0.001 0.000 1.032 67 S HN 0.124 8.434 8.310 0.001 0.000 0.510 68 G N 0.000 108.801 108.800 0.001 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 68 G CA 0.000 45.101 45.100 0.002 0.000 0.000 68 G HN 0.000 8.291 8.290 0.001 0.000 0.000