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 1wq2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEAKQKVVD FLNSKXXSKS KFYFNDFTDL FPDMKQREVK KILTALVNDE DATA SEQUENCE VLEYWSSGST TMYGLKGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 E N 1.350 121.544 120.200 -0.009 0.000 2.408 2 E HA 0.149 4.496 4.350 -0.006 0.000 0.259 2 E C 1.676 178.273 176.600 -0.006 0.000 1.110 2 E CA -0.696 55.697 56.400 -0.011 0.000 0.929 2 E CB 0.512 30.197 29.700 -0.025 0.000 0.971 2 E HN 0.596 nan 8.360 nan 0.000 0.438 3 E N 3.022 123.224 120.200 0.002 0.000 2.114 3 E HA -0.214 4.139 4.350 0.004 0.000 0.199 3 E C 1.038 177.654 176.600 0.027 0.000 1.008 3 E CA 1.624 58.036 56.400 0.021 0.000 0.810 3 E CB -0.636 nan 29.700 nan 0.000 0.739 3 E HN 0.533 nan 8.360 nan 0.000 0.456 4 A N -1.348 121.457 122.820 -0.025 0.000 1.933 4 A HA -0.196 4.088 4.320 -0.060 0.000 0.218 4 A C 1.954 179.461 177.584 -0.128 0.000 1.175 4 A CA 2.154 54.125 52.037 -0.111 0.000 0.628 4 A CB 0.058 18.937 19.000 -0.202 0.000 0.814 4 A HN 0.132 8.238 8.150 -0.036 0.022 0.444 5 K N -2.261 118.091 120.400 -0.079 0.000 2.167 5 K HA -0.207 4.052 4.320 -0.102 0.000 0.203 5 K C 2.462 179.072 176.600 0.017 0.000 1.052 5 K CA 2.641 58.894 56.287 -0.057 0.000 0.956 5 K CB -0.153 32.316 32.500 -0.052 0.000 0.735 5 K HN -0.602 7.607 8.250 -0.069 0.000 0.451 6 Q N -0.069 119.754 119.800 0.039 0.000 2.172 6 Q HA -0.276 4.101 4.340 0.061 0.000 0.200 6 Q C 2.667 178.736 176.000 0.116 0.000 0.964 6 Q CA 2.426 58.269 55.803 0.066 0.000 0.855 6 Q CB -0.548 28.221 28.738 0.052 0.000 0.918 6 Q HN -0.091 8.193 8.270 0.024 0.000 0.444 7 K N -0.264 120.233 120.400 0.162 0.000 2.026 7 K HA -0.128 4.195 4.320 0.004 0.000 0.208 7 K C 2.453 179.242 176.600 0.315 0.000 1.048 7 K CA 1.878 58.319 56.287 0.256 0.000 0.929 7 K CB -1.069 nan 32.500 nan 0.000 0.713 7 K HN 0.349 nan 8.250 nan 0.000 0.439 8 V N 0.177 120.295 119.914 0.340 0.000 2.343 8 V HA -0.503 3.910 4.120 0.488 0.000 0.247 8 V C 1.784 178.053 176.094 0.291 0.000 1.051 8 V CA 2.866 65.371 62.300 0.341 0.000 1.036 8 V CB 0.323 32.219 31.823 0.123 0.000 0.654 8 V HN -0.434 7.909 8.190 0.254 0.000 0.451 9 V N -0.265 119.760 119.914 0.185 0.000 2.427 9 V HA -0.484 3.735 4.120 0.165 0.000 0.248 9 V C 2.106 178.288 176.094 0.147 0.000 1.051 9 V CA 4.098 66.489 62.300 0.152 0.000 1.048 9 V CB -0.956 30.925 31.823 0.098 0.000 0.666 9 V HN -0.689 7.502 8.190 0.150 0.090 0.456 10 D N -0.228 120.261 120.400 0.148 0.000 2.144 10 D HA -0.208 4.482 4.640 0.082 0.000 0.199 10 D C 2.033 178.410 176.300 0.127 0.000 0.984 10 D CA 3.215 57.285 54.000 0.117 0.000 0.834 10 D CB -0.346 40.518 40.800 0.107 0.000 0.955 10 D HN -0.390 8.076 8.370 0.160 0.000 0.465 11 F N -0.522 119.445 119.950 0.028 0.000 2.146 11 F HA -0.234 4.261 4.527 -0.053 0.000 0.298 11 F C 0.738 176.525 175.800 -0.022 0.000 1.096 11 F CA 2.864 60.846 58.000 -0.030 0.000 1.275 11 F CB 0.547 39.502 39.000 -0.074 0.000 1.008 11 F HN -0.780 7.720 8.300 0.334 0.000 0.480 12 L N -5.572 115.655 121.223 0.006 0.000 2.179 12 L HA -0.212 4.009 4.340 -0.197 0.000 0.208 12 L C 1.169 178.033 176.870 -0.010 0.000 1.096 12 L CA 1.319 56.150 54.840 -0.014 0.000 0.779 12 L CB 0.009 42.209 42.059 0.235 0.000 0.922 12 L HN -0.794 7.572 8.230 0.227 0.000 0.443 13 N N -0.727 117.982 118.700 0.016 0.000 3.254 13 N HA -0.064 4.693 4.740 0.028 0.000 0.308 13 N C -1.264 174.232 175.510 -0.024 0.000 1.281 13 N CA 0.291 53.351 53.050 0.016 0.000 1.212 13 N CB -1.079 37.432 38.487 0.040 0.000 1.478 13 N HN -0.549 7.860 8.380 0.048 0.000 0.548 14 S N 1.001 116.662 115.700 -0.065 0.000 2.704 14 S HA 0.366 4.804 4.470 -0.052 0.000 0.296 14 S C -0.206 174.360 174.600 -0.057 0.000 1.138 14 S CA -0.525 57.626 58.200 -0.081 0.000 0.875 14 S CB 1.639 64.736 63.200 -0.170 0.000 1.151 14 S HN -0.540 7.671 8.310 -0.072 0.056 0.500 19 K N 4.601 124.965 120.400 -0.059 0.000 2.240 19 K HA 0.344 4.581 4.320 -0.138 0.000 0.237 19 K C 1.342 177.799 176.600 -0.237 0.000 1.027 19 K CA -0.618 55.526 56.287 -0.237 0.000 0.937 19 K CB 0.795 33.058 32.500 -0.394 0.000 1.171 19 K HN -0.151 nan 8.250 nan 0.000 0.479 20 S N 0.281 115.851 115.700 -0.217 0.000 2.368 20 S HA -0.068 4.405 4.470 0.004 0.000 0.225 20 S C -0.488 174.057 174.600 -0.092 0.000 1.030 20 S CA 1.283 59.417 58.200 -0.110 0.000 0.999 20 S CB 0.076 nan 63.200 nan 0.000 0.844 20 S HN 0.379 nan 8.310 nan 0.000 0.459 21 K N -2.194 118.003 120.400 -0.339 0.000 2.426 21 K HA 0.480 5.045 4.320 0.134 -0.165 0.251 21 K C -1.403 174.880 176.600 -0.528 0.000 0.941 21 K CA -1.315 54.838 56.287 -0.224 0.000 0.808 21 K CB 3.048 35.358 32.500 -0.315 0.000 1.265 21 K HN -0.750 7.193 8.250 -0.511 0.000 0.432 22 F N -0.966 119.012 119.950 0.047 0.000 2.593 22 F HA 0.236 4.645 4.527 -0.196 0.000 0.320 22 F C -1.311 174.545 175.800 0.094 0.000 1.060 22 F CA -1.160 56.814 58.000 -0.043 0.000 0.940 22 F CB 4.267 43.204 39.000 -0.104 0.000 1.268 22 F HN 0.271 8.842 8.300 0.452 0.000 0.475 23 Y N -1.322 119.183 120.300 0.341 0.000 2.326 23 Y HA 0.049 4.992 4.550 0.369 -0.172 0.333 23 Y C 2.065 178.291 175.900 0.543 0.000 1.240 23 Y CA 0.275 58.596 58.100 0.367 0.000 1.365 23 Y CB 0.683 39.281 38.460 0.230 0.000 1.289 23 Y HN 0.195 8.825 8.280 0.176 -0.244 0.548 24 F N 4.017 124.390 119.950 0.705 0.000 2.154 24 F HA -0.439 4.582 4.527 0.824 0.000 0.301 24 F C 0.617 176.697 175.800 0.467 0.000 1.087 24 F CA 4.028 62.425 58.000 0.661 0.000 1.274 24 F CB 0.375 39.688 39.000 0.523 0.000 1.009 24 F HN -0.069 8.791 8.300 0.935 0.000 0.485 25 N N -3.225 115.645 118.700 0.283 0.000 2.459 25 N HA -0.214 4.450 4.740 -0.126 0.000 0.181 25 N C 1.631 177.141 175.510 -0.002 0.000 1.046 25 N CA 1.672 54.755 53.050 0.054 0.000 0.904 25 N CB -0.882 37.673 38.487 0.113 0.000 0.964 25 N HN 0.114 8.754 8.380 0.477 0.026 0.444 26 D N -0.365 120.057 120.400 0.036 0.000 2.224 26 D HA -0.117 4.612 4.640 -0.099 -0.149 0.205 26 D C 0.811 176.872 176.300 -0.399 0.000 0.965 26 D CA 2.758 56.662 54.000 -0.159 0.000 0.852 26 D CB -0.018 40.694 40.800 -0.147 0.000 0.947 26 D HN -0.317 8.053 8.370 0.190 0.114 0.494 27 F N -2.772 117.099 119.950 -0.131 0.000 2.219 27 F HA -0.045 4.352 4.527 -0.216 0.000 0.294 27 F C 1.750 177.491 175.800 -0.098 0.000 1.086 27 F CA 2.819 60.732 58.000 -0.145 0.000 1.330 27 F CB 0.758 39.689 39.000 -0.114 0.000 1.047 27 F HN -0.820 7.321 8.300 -0.042 0.134 0.495 28 T N -2.404 112.105 114.554 -0.076 0.000 2.962 28 T HA -0.391 3.970 4.350 0.019 0.000 0.270 28 T C 1.346 176.015 174.700 -0.053 0.000 1.088 28 T CA 3.461 65.510 62.100 -0.084 0.000 1.127 28 T CB -0.676 68.061 68.868 -0.217 0.000 0.883 28 T HN -0.550 7.560 8.240 -0.216 0.000 0.493 29 D N 1.147 121.480 120.400 -0.111 0.000 2.144 29 D HA -0.119 4.462 4.640 -0.099 0.000 0.200 29 D C 1.442 177.610 176.300 -0.221 0.000 0.978 29 D CA 2.463 56.379 54.000 -0.141 0.000 0.833 29 D CB -0.301 40.405 40.800 -0.156 0.000 0.961 29 D HN -0.552 7.761 8.370 -0.116 -0.013 0.470 30 L N -3.278 117.738 121.223 -0.345 0.000 2.240 30 L HA -0.181 3.837 4.340 -0.535 0.000 0.211 30 L C 0.630 177.066 176.870 -0.723 0.000 1.106 30 L CA 1.641 56.106 54.840 -0.626 0.000 0.793 30 L CB 0.825 42.310 42.059 -0.956 0.000 0.927 30 L HN -0.807 7.087 8.230 -0.276 0.170 0.446 31 F N -3.513 116.360 119.950 -0.128 0.000 2.449 31 F HA 0.378 4.857 4.527 -0.080 0.000 0.329 31 F C -1.426 174.328 175.800 -0.076 0.000 1.245 31 F CA -3.264 54.682 58.000 -0.090 0.000 1.193 31 F CB -0.228 38.724 39.000 -0.080 0.000 1.425 31 F HN -0.626 7.482 8.300 -0.050 0.161 0.544 32 P HA -0.098 4.327 4.420 0.009 0.000 0.221 32 P C 0.641 177.962 177.300 0.034 0.000 1.150 32 P CA 1.313 64.420 63.100 0.012 0.000 0.800 32 P CB -0.087 31.598 31.700 -0.024 0.000 0.787 33 D N 0.065 120.498 120.400 0.053 0.000 2.162 33 D HA 0.144 4.786 4.640 0.004 0.000 0.203 33 D C 1.473 177.802 176.300 0.048 0.000 0.967 33 D CA 1.518 55.546 54.000 0.046 0.000 0.840 33 D CB -0.805 nan 40.800 nan 0.000 0.972 33 D HN 0.219 nan 8.370 nan 0.000 0.482 34 M N 1.185 120.827 119.600 0.072 0.000 2.240 34 M HA 0.021 4.504 4.480 0.004 0.000 0.333 34 M C 0.437 176.753 176.300 0.027 0.000 1.110 34 M CA -0.462 54.856 55.300 0.031 0.000 1.173 34 M CB -0.196 nan 32.600 nan 0.000 1.458 34 M HN -0.114 nan 8.290 nan 0.000 0.458 35 K N 2.522 122.931 120.400 0.015 0.000 2.202 35 K HA 0.159 4.481 4.320 0.004 0.000 0.264 35 K C 1.167 177.799 176.600 0.053 0.000 1.010 35 K CA -0.662 55.645 56.287 0.032 0.000 0.940 35 K CB 0.658 nan 32.500 nan 0.000 0.983 35 K HN 0.141 nan 8.250 nan 0.000 0.475 36 Q N 1.109 120.964 119.800 0.092 0.000 2.135 36 Q HA -0.420 4.012 4.340 0.153 0.000 0.204 36 Q C 2.133 178.276 176.000 0.238 0.000 0.981 36 Q CA 3.375 59.289 55.803 0.185 0.000 0.856 36 Q CB 0.150 29.025 28.738 0.229 0.000 0.902 36 Q HN 0.566 8.885 8.270 0.082 0.000 0.425 37 R N -1.979 118.601 120.500 0.133 0.000 2.096 37 R HA -0.284 4.118 4.340 0.104 0.000 0.235 37 R C 1.048 177.386 176.300 0.064 0.000 1.127 37 R CA 2.780 58.935 56.100 0.092 0.000 0.968 37 R CB -0.405 29.925 30.300 0.049 0.000 0.861 37 R HN 0.024 8.359 8.270 0.108 0.000 0.440 38 E N -2.595 117.625 120.200 0.033 0.000 2.152 38 E HA -0.073 4.264 4.350 -0.022 0.000 0.192 38 E C 1.454 178.024 176.600 -0.050 0.000 0.983 38 E CA 2.002 58.392 56.400 -0.018 0.000 0.818 38 E CB -0.495 29.182 29.700 -0.040 0.000 0.758 38 E HN -0.165 8.137 8.360 0.037 0.080 0.467 39 V N 0.431 120.332 119.914 -0.021 0.000 2.453 39 V HA -0.446 3.532 4.120 -0.238 0.000 0.247 39 V C 1.710 177.840 176.094 0.059 0.000 1.048 39 V CA 4.269 66.516 62.300 -0.088 0.000 1.049 39 V CB -0.153 31.592 31.823 -0.130 0.000 0.672 39 V HN -0.203 7.913 8.190 0.036 0.095 0.457 40 K N 0.443 121.018 120.400 0.292 0.000 2.097 40 K HA -0.331 4.266 4.320 0.461 0.000 0.205 40 K C 2.692 179.328 176.600 0.060 0.000 1.050 40 K CA 2.458 58.915 56.287 0.285 0.000 0.938 40 K CB -0.548 32.026 32.500 0.123 0.000 0.718 40 K HN -0.116 8.313 8.250 0.298 0.000 0.442 41 K N -0.467 119.943 120.400 0.016 0.000 2.026 41 K HA -0.091 4.232 4.320 0.004 0.000 0.208 41 K C 2.698 179.258 176.600 -0.066 0.000 1.048 41 K CA 2.064 58.334 56.287 -0.029 0.000 0.929 41 K CB -0.971 nan 32.500 nan 0.000 0.713 41 K HN 0.257 nan 8.250 nan 0.000 0.439 42 I N -3.389 117.115 120.570 -0.111 0.000 2.315 42 I HA -0.397 3.703 4.170 -0.117 0.000 0.248 42 I C 1.772 177.786 176.117 -0.172 0.000 1.117 42 I CA 2.504 63.713 61.300 -0.151 0.000 1.404 42 I CB 0.208 38.074 38.000 -0.223 0.000 1.071 42 I HN -0.560 7.578 8.210 -0.121 0.000 0.419 43 L N -0.138 120.948 121.223 -0.229 0.000 2.093 43 L HA -0.361 3.759 4.340 -0.368 0.000 0.208 43 L C 2.482 179.289 176.870 -0.105 0.000 1.085 43 L CA 3.246 57.884 54.840 -0.337 0.000 0.755 43 L CB -0.524 41.111 42.059 -0.707 0.000 0.904 43 L HN -0.384 7.723 8.230 -0.204 0.000 0.435 44 T N 0.828 115.363 114.554 -0.032 0.000 2.857 44 T HA -0.373 4.017 4.350 0.066 0.000 0.266 44 T C 1.561 176.246 174.700 -0.024 0.000 1.048 44 T CA 4.795 66.898 62.100 0.006 0.000 1.139 44 T CB -0.097 68.755 68.868 -0.026 0.000 0.874 44 T HN -0.276 7.914 8.240 -0.054 0.018 0.455 45 A N 1.850 124.644 122.820 -0.043 0.000 1.898 45 A HA -0.178 4.119 4.320 -0.037 0.000 0.216 45 A C 1.754 179.321 177.584 -0.029 0.000 1.181 45 A CA 3.091 55.103 52.037 -0.041 0.000 0.620 45 A CB -0.852 18.118 19.000 -0.051 0.000 0.819 45 A HN -0.312 7.730 8.150 -0.057 0.073 0.442 46 L N -2.991 118.211 121.223 -0.035 0.000 2.141 46 L HA -0.350 3.983 4.340 -0.011 0.000 0.209 46 L C 1.916 178.802 176.870 0.026 0.000 1.094 46 L CA 2.655 57.488 54.840 -0.012 0.000 0.763 46 L CB -0.196 41.843 42.059 -0.034 0.000 0.908 46 L HN -0.213 7.893 8.230 -0.059 0.089 0.437 47 V N -0.603 119.340 119.914 0.047 0.000 2.453 47 V HA -0.299 4.078 4.120 0.089 -0.203 0.247 47 V C 2.854 178.953 176.094 0.008 0.000 1.048 47 V CA 3.408 65.748 62.300 0.065 0.000 1.049 47 V CB -0.255 31.629 31.823 0.102 0.000 0.672 47 V HN -0.396 7.679 8.190 0.036 0.136 0.457 48 N N 0.917 119.609 118.700 -0.013 0.000 2.244 48 N HA -0.213 4.505 4.740 -0.036 0.000 0.183 48 N C 0.995 176.496 175.510 -0.015 0.000 1.016 48 N CA 2.777 55.812 53.050 -0.026 0.000 0.866 48 N CB -0.317 38.150 38.487 -0.033 0.000 0.980 48 N HN -0.248 8.020 8.380 -0.013 0.104 0.430 49 D N -3.433 116.963 120.400 -0.007 0.000 2.340 49 D HA 0.144 4.780 4.640 -0.006 0.000 0.220 49 D C -1.305 174.999 176.300 0.006 0.000 1.039 49 D CA 0.420 54.418 54.000 -0.002 0.000 0.866 49 D CB 0.110 40.909 40.800 -0.003 0.000 0.913 49 D HN -0.575 7.673 8.370 -0.004 0.120 0.523 50 E N -5.025 115.182 120.200 0.011 0.000 3.070 50 E HA -0.409 4.029 4.350 0.018 -0.077 0.285 50 E C -0.329 176.291 176.600 0.035 0.000 0.972 50 E CA 1.248 57.659 56.400 0.018 0.000 0.915 50 E CB -1.828 27.877 29.700 0.008 0.000 1.466 50 E HN -0.394 7.777 8.360 0.009 0.194 0.432 51 V N -3.041 116.899 119.914 0.043 0.000 2.488 51 V HA -0.247 3.905 4.120 0.053 0.000 0.246 51 V C -0.794 175.354 176.094 0.090 0.000 1.046 51 V CA 2.851 65.185 62.300 0.057 0.000 1.053 51 V CB 0.880 32.731 31.823 0.048 0.000 0.679 51 V HN -0.378 7.764 8.190 0.034 0.069 0.458 52 L N -4.830 116.457 121.223 0.106 0.000 2.333 52 L HA 0.517 5.100 4.340 0.188 -0.130 0.269 52 L C -1.283 175.679 176.870 0.152 0.000 1.010 52 L CA -1.948 52.995 54.840 0.171 0.000 0.818 52 L CB 3.348 45.544 42.059 0.228 0.000 1.306 52 L HN -0.768 7.515 8.230 0.088 0.000 0.430 53 E N -0.872 119.429 120.200 0.168 0.000 2.204 53 E HA 0.313 4.647 4.350 -0.028 0.000 0.276 53 E C -2.228 174.365 176.600 -0.011 0.000 0.974 53 E CA -1.970 54.436 56.400 0.010 0.000 0.815 53 E CB 2.723 32.389 29.700 -0.056 0.000 1.119 53 E HN 0.581 9.092 8.360 0.252 0.000 0.393 54 Y N 4.417 124.506 120.300 -0.353 0.000 2.341 54 Y HA 0.483 4.961 4.550 -0.355 -0.141 0.337 54 Y C -1.061 174.507 175.900 -0.554 0.000 1.014 54 Y CA -1.176 56.694 58.100 -0.384 0.000 1.111 54 Y CB 2.382 40.695 38.460 -0.245 0.000 1.194 54 Y HN 0.089 8.258 8.280 -0.186 0.000 0.462 55 W N 6.787 127.610 121.300 -0.795 0.000 2.883 55 W HA 0.240 4.673 4.660 -0.378 0.000 0.335 55 W C -1.865 174.211 176.519 -0.737 0.000 1.083 55 W CA -1.654 55.345 57.345 -0.576 0.000 1.233 55 W CB 2.617 31.891 29.460 -0.309 0.000 1.412 55 W HN 0.762 8.455 8.180 -0.643 0.102 0.490 56 S N 3.262 118.828 115.700 -0.223 0.000 2.452 56 S HA 0.104 4.439 4.470 -0.226 0.000 0.284 56 S C -0.630 173.964 174.600 -0.010 0.000 1.171 56 S CA -0.119 57.996 58.200 -0.141 0.000 1.064 56 S CB 0.361 63.543 63.200 -0.030 0.000 0.967 56 S HN 0.319 8.588 8.310 -0.069 0.000 0.484 57 S N 9.405 125.115 115.700 0.016 0.000 2.779 57 S HA 0.402 4.898 4.470 0.043 0.000 0.293 57 S C -0.440 174.214 174.600 0.091 0.000 1.150 57 S CA -0.380 57.856 58.200 0.060 0.000 1.057 57 S CB 1.103 64.345 63.200 0.069 0.000 1.021 57 S HN 0.394 8.603 8.310 0.015 0.109 0.485 58 G N 5.664 114.502 108.800 0.063 0.000 2.591 58 G HA2 -0.417 3.582 3.960 0.065 0.000 0.298 58 G HA3 -0.417 3.568 3.960 0.042 0.000 0.298 58 G C -0.247 174.682 174.900 0.048 0.000 1.195 58 G CA 1.492 46.625 45.100 0.055 0.000 0.989 58 G HN 0.035 8.354 8.290 0.048 0.000 0.551 59 S N 1.015 116.742 115.700 0.045 0.000 2.575 59 S HA -0.030 4.462 4.470 0.036 0.000 0.215 59 S C -0.103 174.529 174.600 0.053 0.000 0.966 59 S CA 0.342 58.566 58.200 0.039 0.000 0.911 59 S CB 0.441 63.657 63.200 0.026 0.000 0.780 59 S HN 0.093 8.427 8.310 0.039 0.000 0.514 60 T N 2.128 116.731 114.554 0.081 0.000 2.633 60 T HA 0.466 4.871 4.350 0.090 0.000 0.262 60 T C -2.295 172.476 174.700 0.119 0.000 0.920 60 T CA -1.586 60.584 62.100 0.118 0.000 1.062 60 T CB 1.252 70.221 68.868 0.168 0.000 1.390 60 T HN -0.261 7.992 8.240 0.094 0.044 0.549 61 T N -1.442 113.219 114.554 0.178 0.000 2.916 61 T HA 0.570 4.981 4.350 -0.116 -0.131 0.292 61 T C -0.183 174.600 174.700 0.138 0.000 1.055 61 T CA -1.269 60.849 62.100 0.029 0.000 1.009 61 T CB 1.155 70.013 68.868 -0.017 0.000 1.118 61 T HN -0.088 8.322 8.240 0.283 0.000 0.497 62 M N 2.776 122.298 119.600 -0.129 0.000 2.464 62 M HA 0.785 5.267 4.480 0.004 0.000 0.308 62 M C -2.468 173.838 176.300 0.011 0.000 1.127 62 M CA -0.110 55.224 55.300 0.057 0.000 0.913 62 M CB 2.893 nan 32.600 nan 0.000 1.689 62 M HN 0.352 nan 8.290 nan 0.000 0.445 63 Y N -0.163 120.431 120.300 0.491 0.000 2.512 63 Y HA 0.970 6.017 4.550 0.482 -0.208 0.348 63 Y C -0.691 175.541 175.900 0.554 0.000 0.990 63 Y CA -2.171 56.241 58.100 0.519 0.000 1.033 63 Y CB 3.833 42.546 38.460 0.422 0.000 1.259 63 Y HN 0.549 9.300 8.280 0.786 0.000 0.461 64 G N -1.650 107.525 108.800 0.625 0.000 2.646 64 G HA2 0.367 4.754 3.960 0.441 0.000 0.291 64 G HA3 0.367 4.669 3.960 0.571 0.000 0.291 64 G C -2.695 172.432 174.900 0.377 0.000 1.445 64 G CA -0.827 44.575 45.100 0.504 0.000 0.814 64 G HN 0.051 8.687 8.290 0.576 0.000 0.495 65 L N -0.349 121.055 121.223 0.301 0.000 2.578 65 L HA -0.248 4.337 4.340 0.201 -0.124 0.279 65 L C 0.691 177.673 176.870 0.187 0.000 1.227 65 L CA 0.691 55.659 54.840 0.212 0.000 0.900 65 L CB 0.293 42.451 42.059 0.166 0.000 1.144 65 L HN 0.414 8.838 8.230 0.322 0.000 0.496 66 K N 4.619 125.106 120.400 0.145 0.000 2.466 66 K HA -0.414 3.973 4.320 0.111 0.000 0.278 66 K C 0.523 177.183 176.600 0.101 0.000 1.048 66 K CA 2.125 58.477 56.287 0.108 0.000 1.088 66 K CB -0.447 32.096 32.500 0.071 0.000 0.884 66 K HN -0.246 8.086 8.250 0.138 0.000 0.478 67 G N 5.154 114.019 108.800 0.108 0.000 2.279 67 G HA2 -0.291 3.715 3.960 0.076 0.000 0.223 67 G HA3 -0.291 3.720 3.960 0.084 0.000 0.223 67 G C -0.426 174.542 174.900 0.113 0.000 1.015 67 G CA -0.252 44.904 45.100 0.094 0.000 0.621 67 G HN -0.364 8.215 8.290 0.118 -0.218 0.506 68 A N 0.000 122.904 122.820 0.139 0.000 0.000 68 A HA 0.000 4.372 4.320 0.086 0.000 0.000 68 A CA 0.000 52.112 52.037 0.125 0.000 0.000 68 A CB 0.000 19.084 19.000 0.140 0.000 0.000 68 A HN 0.000 8.044 8.150 0.146 0.193 0.000