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 2dak_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPE DCVTTIVSMG FSRDQALKAL RATNNSLERA VDWIFSHIDD DATA SEQUENCE LDAEAAMSGP SSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.657 117.355 115.700 -0.003 0.000 2.503 2 S HA 0.457 4.925 4.470 -0.003 0.000 0.301 2 S C -1.000 173.597 174.600 -0.004 0.000 1.087 2 S CA 0.089 58.287 58.200 -0.003 0.000 1.042 2 S CB 1.407 64.605 63.200 -0.003 0.000 1.043 2 S HN 0.060 8.369 8.310 -0.002 0.000 0.489 3 S N 1.933 117.630 115.700 -0.005 0.000 2.486 3 S HA 0.093 4.559 4.470 -0.007 0.000 0.184 3 S C 0.176 174.772 174.600 -0.007 0.000 0.774 3 S CA 0.596 58.792 58.200 -0.007 0.000 0.995 3 S CB 0.555 63.751 63.200 -0.007 0.000 1.427 3 S HN 0.221 8.528 8.310 -0.005 0.000 0.398 4 G N 1.992 110.787 108.800 -0.007 0.000 2.648 4 G HA2 0.100 4.056 3.960 -0.007 0.000 0.217 4 G HA3 0.100 4.056 3.960 -0.007 0.000 0.217 4 G C -0.195 174.699 174.900 -0.009 0.000 1.386 4 G CA -0.130 44.966 45.100 -0.008 0.000 0.920 4 G HN 0.005 8.291 8.290 -0.007 0.000 0.540 5 S N 1.092 116.786 115.700 -0.010 0.000 2.560 5 S HA -0.073 4.390 4.470 -0.011 0.000 0.284 5 S C 0.089 174.681 174.600 -0.014 0.000 1.327 5 S CA 0.048 58.241 58.200 -0.012 0.000 1.055 5 S CB 0.869 64.061 63.200 -0.012 0.000 0.868 5 S HN -0.272 8.032 8.310 -0.009 0.000 0.506 6 S N 1.236 116.927 115.700 -0.015 0.000 2.553 6 S HA -0.220 4.240 4.470 -0.017 0.000 0.271 6 S C 0.141 174.728 174.600 -0.021 0.000 1.362 6 S CA 1.016 59.205 58.200 -0.018 0.000 1.010 6 S CB 0.409 63.597 63.200 -0.020 0.000 0.865 6 S HN 0.209 8.510 8.310 -0.015 0.000 0.543 7 G N 1.374 110.160 108.800 -0.023 0.000 2.356 7 G HA2 0.186 4.128 3.960 -0.031 0.000 0.294 7 G HA3 0.186 4.132 3.960 -0.023 0.000 0.294 7 G C -3.034 171.848 174.900 -0.029 0.000 1.423 7 G CA -0.763 44.321 45.100 -0.027 0.000 0.806 7 G HN 0.204 8.480 8.290 -0.023 0.000 0.527 8 P HA 0.394 4.791 4.420 -0.039 0.000 0.276 8 P C -2.311 174.974 177.300 -0.025 0.000 1.244 8 P CA -1.440 61.638 63.100 -0.036 0.000 0.801 8 P CB -0.472 31.202 31.700 -0.045 0.000 1.006 9 P HA 0.250 4.662 4.420 -0.013 0.000 0.277 9 P C -0.085 177.210 177.300 -0.009 0.000 1.240 9 P CA -0.870 62.222 63.100 -0.015 0.000 0.798 9 P CB 2.075 33.767 31.700 -0.014 0.000 0.979 10 E N 1.300 121.498 120.200 -0.004 0.000 2.060 10 E HA -0.198 4.153 4.350 0.001 0.000 0.189 10 E C 1.717 178.321 176.600 0.008 0.000 0.974 10 E CA 3.837 60.238 56.400 0.002 0.000 0.808 10 E CB -0.343 29.359 29.700 0.003 0.000 0.768 10 E HN 0.544 8.901 8.360 -0.004 0.000 0.453 11 D N -0.054 120.350 120.400 0.007 0.000 2.126 11 D HA -0.284 4.365 4.640 0.015 0.000 0.190 11 D C 2.255 178.565 176.300 0.017 0.000 1.001 11 D CA 2.805 56.812 54.000 0.012 0.000 0.841 11 D CB -1.202 39.603 40.800 0.009 0.000 0.949 11 D HN 0.385 8.758 8.370 0.004 0.000 0.446 12 C N -0.029 119.277 119.300 0.010 0.000 2.386 12 C HA -0.415 4.054 4.460 0.016 0.000 0.279 12 C C 1.975 176.978 174.990 0.021 0.000 1.208 12 C CA 3.447 62.472 59.018 0.010 0.000 1.747 12 C CB -0.101 27.635 27.740 -0.006 0.000 2.046 12 C HN -0.223 8.008 8.230 0.003 0.000 0.453 13 V N 0.162 120.084 119.914 0.013 0.000 2.250 13 V HA -0.666 3.466 4.120 0.020 0.000 0.253 13 V C 1.918 178.040 176.094 0.046 0.000 1.065 13 V CA 4.534 66.848 62.300 0.023 0.000 1.039 13 V CB -0.192 31.639 31.823 0.012 0.000 0.647 13 V HN -0.745 7.447 8.190 0.003 0.000 0.446 14 T N 1.107 115.685 114.554 0.040 0.000 2.595 14 T HA -0.425 3.955 4.350 0.050 0.000 0.264 14 T C 2.017 176.758 174.700 0.069 0.000 1.058 14 T CA 5.453 67.582 62.100 0.048 0.000 1.166 14 T CB -0.215 68.673 68.868 0.034 0.000 0.863 14 T HN 0.562 8.651 8.240 0.028 0.168 0.415 15 T N 4.215 118.807 114.554 0.063 0.000 2.564 15 T HA -0.531 3.865 4.350 0.075 0.000 0.264 15 T C 1.954 176.736 174.700 0.137 0.000 1.100 15 T CA 5.122 67.271 62.100 0.082 0.000 1.171 15 T CB -0.306 68.600 68.868 0.063 0.000 0.863 15 T HN 0.215 8.375 8.240 0.048 0.108 0.430 16 I N 0.472 121.130 120.570 0.145 0.000 2.053 16 I HA -0.585 3.779 4.170 0.323 0.000 0.236 16 I C 2.356 178.690 176.117 0.362 0.000 1.038 16 I CA 4.022 65.474 61.300 0.252 0.000 1.304 16 I CB -0.351 37.717 38.000 0.113 0.000 1.023 16 I HN 0.005 8.272 8.210 0.096 0.000 0.395 17 V N -0.049 120.001 119.914 0.227 0.000 2.317 17 V HA -0.587 3.918 4.120 0.229 -0.248 0.251 17 V C 3.202 179.372 176.094 0.126 0.000 1.065 17 V CA 4.123 66.531 62.300 0.179 0.000 1.049 17 V CB -0.748 31.140 31.823 0.110 0.000 0.651 17 V HN -0.042 8.244 8.190 0.161 0.000 0.450 18 S N -0.340 115.426 115.700 0.111 0.000 2.392 18 S HA -0.344 4.157 4.470 0.051 0.000 0.232 18 S C 1.665 176.299 174.600 0.057 0.000 1.041 18 S CA 3.070 61.313 58.200 0.073 0.000 1.026 18 S CB -0.028 63.215 63.200 0.071 0.000 0.845 18 S HN 0.640 8.815 8.310 0.116 0.204 0.465 19 M N -3.634 116.029 119.600 0.104 0.000 2.296 19 M HA -0.149 4.343 4.480 0.020 0.000 0.265 19 M C 0.701 176.884 176.300 -0.196 0.000 1.064 19 M CA 1.168 56.477 55.300 0.015 0.000 1.109 19 M CB 0.862 33.573 32.600 0.185 0.000 1.396 19 M HN -0.220 8.058 8.290 0.202 0.133 0.430 20 G N -2.646 106.059 108.800 -0.157 0.000 2.186 20 G HA2 -0.276 3.653 3.960 -0.084 0.000 0.130 20 G HA3 -0.276 3.535 3.960 -0.248 0.000 0.130 20 G C -0.950 173.796 174.900 -0.256 0.000 1.031 20 G CA -0.417 44.562 45.100 -0.200 0.000 0.697 20 G HN 0.076 8.193 8.290 0.002 0.175 0.494 21 F N -1.497 118.486 119.950 0.055 0.000 2.411 21 F HA 0.194 4.761 4.527 0.066 0.000 0.324 21 F C 0.409 176.241 175.800 0.054 0.000 1.086 21 F CA -1.972 56.068 58.000 0.066 0.000 1.028 21 F CB 2.099 41.154 39.000 0.092 0.000 1.284 21 F HN -1.077 7.329 8.300 0.177 0.000 0.501 22 S N 1.120 116.992 115.700 0.287 0.000 2.548 22 S HA 0.125 4.669 4.470 0.123 0.000 0.277 22 S C 0.941 175.619 174.600 0.130 0.000 1.315 22 S CA 0.178 58.473 58.200 0.159 0.000 1.050 22 S CB 0.760 64.035 63.200 0.125 0.000 0.918 22 S HN 0.422 8.948 8.310 0.359 0.000 0.497 23 R N 5.235 125.788 120.500 0.088 0.000 2.091 23 R HA -0.431 3.952 4.340 0.072 0.000 0.238 23 R C 1.530 177.854 176.300 0.040 0.000 1.136 23 R CA 3.323 59.459 56.100 0.061 0.000 0.959 23 R CB -1.131 29.195 30.300 0.042 0.000 0.856 23 R HN 0.640 8.955 8.270 0.076 0.000 0.437 24 D N -0.279 120.143 120.400 0.037 0.000 2.097 24 D HA -0.241 4.401 4.640 0.005 0.000 0.195 24 D C 2.353 178.659 176.300 0.011 0.000 0.989 24 D CA 3.755 57.766 54.000 0.017 0.000 0.827 24 D CB -0.820 39.992 40.800 0.020 0.000 0.966 24 D HN 0.358 8.754 8.370 0.045 0.001 0.456 25 Q N -0.575 119.250 119.800 0.042 0.000 2.014 25 Q HA -0.331 4.045 4.340 0.060 0.000 0.207 25 Q C 2.088 178.090 176.000 0.003 0.000 0.993 25 Q CA 3.161 58.996 55.803 0.053 0.000 0.850 25 Q CB -0.370 28.427 28.738 0.100 0.000 0.916 25 Q HN 0.046 8.280 8.270 0.064 0.074 0.417 26 A N 0.433 123.259 122.820 0.010 0.000 1.869 26 A HA -0.429 3.860 4.320 -0.050 0.000 0.218 26 A C 1.985 179.532 177.584 -0.061 0.000 1.203 26 A CA 3.379 55.402 52.037 -0.023 0.000 0.638 26 A CB -0.727 18.286 19.000 0.021 0.000 0.831 26 A HN -0.026 8.156 8.150 0.053 0.000 0.450 27 L N -1.956 119.238 121.223 -0.049 0.000 1.971 27 L HA -0.612 3.687 4.340 -0.068 0.000 0.215 27 L C 2.350 179.140 176.870 -0.133 0.000 1.072 27 L CA 3.481 58.278 54.840 -0.072 0.000 0.758 27 L CB -0.428 41.602 42.059 -0.047 0.000 0.889 27 L HN -0.231 7.986 8.230 -0.021 0.000 0.433 28 K N -1.509 118.803 120.400 -0.147 0.000 2.000 28 K HA -0.486 3.698 4.320 -0.226 0.000 0.218 28 K C 2.206 178.523 176.600 -0.471 0.000 1.053 28 K CA 3.260 59.392 56.287 -0.259 0.000 0.946 28 K CB -0.278 32.104 32.500 -0.196 0.000 0.723 28 K HN 0.320 8.401 8.250 -0.095 0.112 0.446 29 A N -0.274 122.257 122.820 -0.481 0.000 1.870 29 A HA -0.417 3.169 4.320 -1.223 0.000 0.219 29 A C 2.102 179.433 177.584 -0.423 0.000 1.224 29 A CA 3.221 54.916 52.037 -0.570 0.000 0.650 29 A CB -0.778 18.143 19.000 -0.131 0.000 0.836 29 A HN 0.551 8.416 8.150 -0.274 0.120 0.454 30 L N -1.504 119.576 121.223 -0.238 0.000 1.965 30 L HA -0.499 3.915 4.340 -0.143 -0.159 0.226 30 L C 3.279 180.027 176.870 -0.203 0.000 1.083 30 L CA 3.047 57.784 54.840 -0.172 0.000 0.790 30 L CB -0.555 41.437 42.059 -0.113 0.000 0.898 30 L HN 0.205 8.325 8.230 -0.183 0.000 0.439 31 R N -1.532 118.844 120.500 -0.207 0.000 2.139 31 R HA -0.395 3.860 4.340 -0.142 0.000 0.243 31 R C 2.555 178.705 176.300 -0.249 0.000 1.145 31 R CA 3.120 59.106 56.100 -0.191 0.000 0.976 31 R CB -0.113 30.086 30.300 -0.169 0.000 0.866 31 R HN 0.104 8.258 8.270 -0.193 0.000 0.449 32 A N -4.442 118.131 122.820 -0.413 0.000 2.014 32 A HA -0.100 3.990 4.320 -0.383 0.000 0.218 32 A C 0.527 177.892 177.584 -0.365 0.000 1.163 32 A CA 1.864 53.580 52.037 -0.536 0.000 0.652 32 A CB 0.155 18.422 19.000 -1.221 0.000 0.808 32 A HN 0.343 7.953 8.150 -0.489 0.246 0.449 33 T N -4.697 109.682 114.554 -0.291 0.000 3.268 33 T HA 0.020 4.299 4.350 -0.117 0.000 0.258 33 T C -0.105 174.531 174.700 -0.108 0.000 0.966 33 T CA -1.376 60.632 62.100 -0.154 0.000 0.952 33 T CB 0.319 69.118 68.868 -0.114 0.000 1.132 33 T HN -0.374 7.424 8.240 -0.309 0.257 0.536 34 N N 1.014 119.648 118.700 -0.111 0.000 2.699 34 N HA -0.421 4.269 4.740 -0.083 0.000 0.256 34 N C -1.326 174.141 175.510 -0.072 0.000 0.993 34 N CA 1.743 54.746 53.050 -0.080 0.000 0.759 34 N CB -1.976 36.478 38.487 -0.055 0.000 0.906 34 N HN -0.376 7.859 8.380 -0.133 0.065 0.541 35 N N -5.333 113.314 118.700 -0.089 0.000 2.671 35 N HA -0.453 4.202 4.740 -0.084 0.034 0.261 35 N C -1.870 173.605 175.510 -0.059 0.000 1.053 35 N CA 1.462 54.469 53.050 -0.073 0.000 0.732 35 N CB -0.899 37.555 38.487 -0.055 0.000 0.887 35 N HN 0.394 8.589 8.380 -0.114 0.117 0.546 36 S N -2.388 113.272 115.700 -0.067 0.000 2.513 36 S HA 0.305 4.752 4.470 -0.039 0.000 0.299 36 S C -0.209 174.364 174.600 -0.045 0.000 1.087 36 S CA -2.015 56.156 58.200 -0.048 0.000 1.012 36 S CB 1.949 65.123 63.200 -0.043 0.000 1.044 36 S HN -0.525 7.731 8.310 -0.089 0.000 0.485 37 L N 6.879 128.083 121.223 -0.032 0.000 2.116 37 L HA 0.166 4.489 4.340 -0.029 0.000 0.200 37 L C 1.148 178.002 176.870 -0.027 0.000 1.084 37 L CA 2.487 57.311 54.840 -0.026 0.000 0.766 37 L CB 0.371 42.421 42.059 -0.015 0.000 0.930 37 L HN 0.485 8.699 8.230 -0.027 0.000 0.453 38 E N -0.787 119.397 120.200 -0.027 0.000 2.035 38 E HA -0.484 3.838 4.350 -0.046 0.000 0.204 38 E C 2.718 179.298 176.600 -0.034 0.000 1.025 38 E CA 3.650 60.028 56.400 -0.036 0.000 0.835 38 E CB -0.593 29.088 29.700 -0.032 0.000 0.764 38 E HN 0.245 8.591 8.360 -0.024 0.000 0.457 39 R N -2.805 117.686 120.500 -0.016 0.000 2.094 39 R HA -0.319 4.031 4.340 0.016 0.000 0.239 39 R C 2.117 178.446 176.300 0.049 0.000 1.137 39 R CA 3.228 59.337 56.100 0.015 0.000 0.943 39 R CB -0.331 29.976 30.300 0.012 0.000 0.850 39 R HN -0.620 7.639 8.270 -0.018 0.000 0.433 40 A N 0.481 123.310 122.820 0.014 0.000 1.863 40 A HA -0.419 3.934 4.320 0.055 0.000 0.218 40 A C 1.821 179.437 177.584 0.054 0.000 1.233 40 A CA 3.191 55.243 52.037 0.026 0.000 0.655 40 A CB -0.974 18.001 19.000 -0.042 0.000 0.839 40 A HN -0.653 7.486 8.150 -0.018 0.000 0.454 41 V N -2.026 117.872 119.914 -0.027 0.000 2.363 41 V HA -0.545 3.515 4.120 -0.100 0.000 0.254 41 V C 1.895 177.970 176.094 -0.031 0.000 1.074 41 V CA 4.346 66.609 62.300 -0.063 0.000 1.069 41 V CB -1.342 30.419 31.823 -0.104 0.000 0.659 41 V HN 0.176 8.343 8.190 -0.038 0.000 0.455 42 D N 0.211 120.596 120.400 -0.026 0.000 2.084 42 D HA -0.191 4.388 4.640 -0.102 0.000 0.196 42 D C 2.107 178.488 176.300 0.135 0.000 0.985 42 D CA 3.193 57.195 54.000 0.004 0.000 0.826 42 D CB -0.220 40.585 40.800 0.010 0.000 0.978 42 D HN -0.653 7.585 8.370 -0.018 0.121 0.456 43 W N 0.969 122.265 121.300 -0.008 0.000 2.350 43 W HA -0.458 4.219 4.660 0.029 0.000 0.289 43 W C 1.902 178.450 176.519 0.047 0.000 1.215 43 W CA 4.327 61.679 57.345 0.013 0.000 1.236 43 W CB 0.170 29.620 29.460 -0.018 0.000 1.130 43 W HN 0.546 8.713 8.180 0.290 0.187 0.541 44 I N -0.781 119.948 120.570 0.264 0.000 2.094 44 I HA -0.629 3.642 4.170 0.169 0.000 0.234 44 I C 1.780 178.010 176.117 0.187 0.000 1.063 44 I CA 4.417 65.805 61.300 0.147 0.000 1.328 44 I CB -0.129 37.782 38.000 -0.149 0.000 1.058 44 I HN 0.601 8.732 8.210 0.248 0.228 0.400 45 F N -1.106 118.845 119.950 0.002 0.000 2.111 45 F HA -0.572 4.018 4.527 0.104 0.000 0.300 45 F C 2.371 178.149 175.800 -0.036 0.000 1.088 45 F CA 3.438 61.460 58.000 0.036 0.000 1.243 45 F CB -0.824 38.199 39.000 0.039 0.000 0.996 45 F HN 0.220 8.784 8.300 0.610 0.102 0.483 46 S N -0.754 115.008 115.700 0.102 0.000 2.359 46 S HA -0.546 3.920 4.470 -0.006 0.000 0.223 46 S C 1.675 176.197 174.600 -0.130 0.000 1.039 46 S CA 3.723 61.890 58.200 -0.054 0.000 1.042 46 S CB -0.075 63.026 63.200 -0.164 0.000 0.915 46 S HN 0.175 8.559 8.310 0.125 0.001 0.439 47 H N 2.098 120.996 119.070 -0.288 0.000 2.319 47 H HA -0.282 4.092 4.556 -0.304 0.000 0.299 47 H C 2.041 177.290 175.328 -0.132 0.000 1.092 47 H CA 3.038 58.921 56.048 -0.275 0.000 1.302 47 H CB -0.208 29.346 29.762 -0.346 0.000 1.373 47 H HN -0.419 7.681 8.280 -0.169 0.079 0.497 48 I N -2.107 118.242 120.570 -0.368 0.000 2.194 48 I HA -0.594 3.237 4.170 -0.566 0.000 0.246 48 I C 1.779 177.728 176.117 -0.280 0.000 1.093 48 I CA 3.779 64.855 61.300 -0.374 0.000 1.355 48 I CB -0.200 37.675 38.000 -0.208 0.000 1.046 48 I HN -0.425 7.651 8.210 -0.101 0.073 0.413 49 D N -1.998 118.291 120.400 -0.184 0.000 2.156 49 D HA -0.290 4.284 4.640 -0.109 0.000 0.190 49 D C 0.947 177.164 176.300 -0.138 0.000 0.998 49 D CA 3.230 57.156 54.000 -0.125 0.000 0.842 49 D CB 0.631 41.386 40.800 -0.074 0.000 0.974 49 D HN -0.264 7.930 8.370 -0.143 0.091 0.447 50 D N -6.844 113.469 120.400 -0.145 0.000 2.040 50 D HA -0.080 4.470 4.640 -0.151 0.000 0.801 50 D C -0.735 175.510 176.300 -0.093 0.000 0.362 50 D CA 0.803 54.731 54.000 -0.120 0.000 1.312 50 D CB 0.980 41.731 40.800 -0.080 0.000 1.052 50 D HN -0.444 7.837 8.370 -0.148 0.000 0.355 51 L N 1.245 122.417 121.223 -0.086 0.000 2.449 51 L HA -0.083 4.226 4.340 -0.053 0.000 0.266 51 L C -0.233 176.578 176.870 -0.100 0.000 1.321 51 L CA 0.277 55.073 54.840 -0.074 0.000 1.194 51 L CB -2.463 39.558 42.059 -0.064 0.000 1.384 51 L HN 0.115 8.294 8.230 -0.086 0.000 0.438 52 D N 2.701 123.064 120.400 -0.062 0.000 2.085 52 D HA -0.197 4.396 4.640 -0.078 0.000 0.199 52 D C -0.272 175.986 176.300 -0.069 0.000 0.981 52 D CA 1.631 55.604 54.000 -0.046 0.000 0.834 52 D CB 1.191 42.022 40.800 0.051 0.000 0.992 52 D HN 0.140 8.465 8.370 -0.040 0.021 0.457 53 A N -1.332 121.477 122.820 -0.018 0.000 2.456 53 A HA 0.147 4.469 4.320 0.004 0.000 0.294 53 A C -1.859 175.734 177.584 0.015 0.000 1.057 53 A CA -0.541 51.502 52.037 0.011 0.000 0.623 53 A CB 0.483 19.514 19.000 0.052 0.000 1.338 53 A HN -0.299 7.845 8.150 -0.010 0.000 0.464 54 E N 0.042 120.257 120.200 0.025 0.000 2.521 54 E HA -0.172 4.186 4.350 0.014 0.000 0.270 54 E C -0.070 176.541 176.600 0.018 0.000 1.082 54 E CA 0.218 56.630 56.400 0.020 0.000 0.997 54 E CB 0.594 30.309 29.700 0.025 0.000 0.990 54 E HN 0.143 8.524 8.360 0.036 0.000 0.458 55 A N 1.094 123.922 122.820 0.013 0.000 2.572 55 A HA -0.257 4.069 4.320 0.009 0.000 0.256 55 A C -1.336 176.257 177.584 0.015 0.000 1.041 55 A CA 1.549 53.592 52.037 0.011 0.000 0.790 55 A CB -0.110 18.896 19.000 0.009 0.000 0.947 55 A HN 0.276 8.432 8.150 0.011 0.000 0.518 56 A N 5.043 127.872 122.820 0.016 0.000 2.518 56 A HA 0.034 4.364 4.320 0.017 0.000 0.295 56 A C -0.782 176.813 177.584 0.019 0.000 1.052 56 A CA -0.708 51.341 52.037 0.019 0.000 0.824 56 A CB 1.002 20.017 19.000 0.026 0.000 1.325 56 A HN 0.073 8.231 8.150 0.014 0.000 0.394 57 M N 2.965 122.575 119.600 0.017 0.000 2.234 57 M HA -0.074 4.414 4.480 0.014 0.000 0.326 57 M C -0.265 176.048 176.300 0.022 0.000 1.077 57 M CA 0.051 55.361 55.300 0.017 0.000 1.052 57 M CB 0.571 33.179 32.600 0.014 0.000 1.607 57 M HN 0.173 8.472 8.290 0.016 0.000 0.445 58 S N 2.089 117.802 115.700 0.022 0.000 2.537 58 S HA 0.182 4.672 4.470 0.034 0.000 0.301 58 S C 0.325 174.941 174.600 0.026 0.000 1.092 58 S CA -0.847 57.370 58.200 0.029 0.000 1.048 58 S CB 1.622 64.843 63.200 0.033 0.000 1.053 58 S HN -0.044 8.277 8.310 0.018 0.000 0.501 59 G N 0.474 109.292 108.800 0.030 0.000 2.614 59 G HA2 0.039 4.012 3.960 0.021 0.000 0.239 59 G HA3 0.039 4.016 3.960 0.028 0.000 0.239 59 G C -1.411 173.503 174.900 0.024 0.000 1.240 59 G CA -1.223 43.892 45.100 0.026 0.000 0.842 59 G HN 0.099 8.410 8.290 0.036 0.000 0.584 60 P HA -0.007 4.422 4.420 0.015 0.000 0.279 60 P C -1.311 176.000 177.300 0.018 0.000 1.318 60 P CA 0.072 63.181 63.100 0.016 0.000 0.819 60 P CB -0.718 30.989 31.700 0.012 0.000 0.927 61 S N 3.464 119.175 115.700 0.018 0.000 2.581 61 S HA 0.039 4.518 4.470 0.015 0.000 0.306 61 S C -1.049 173.561 174.600 0.017 0.000 1.080 61 S CA -0.075 58.137 58.200 0.020 0.000 0.925 61 S CB 1.163 64.380 63.200 0.028 0.000 1.128 61 S HN 0.001 8.321 8.310 0.017 0.000 0.451 62 S N 4.085 119.791 115.700 0.010 0.000 2.549 62 S HA 0.208 4.678 4.470 0.001 0.000 0.279 62 S C 1.028 175.630 174.600 0.003 0.000 1.321 62 S CA -0.014 58.188 58.200 0.003 0.000 1.054 62 S CB 0.442 63.640 63.200 -0.002 0.000 0.899 62 S HN -0.024 8.291 8.310 0.008 0.000 0.497 63 G N 0.000 108.796 108.800 -0.006 0.000 5.446 63 G HA2 0.000 nan 3.960 nan 0.000 0.244 63 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 63 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 63 G HN 0.000 8.283 8.290 -0.012 0.000 0.925