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 1zv1_1_B DATA FIRST_RESID 6 DATA SEQUENCE QDVFLDYCQK LLEKFRYPWE LMPLMYVILK DADANIEEAS RRIEEGQYVV DATA SEQUENCE NEYSRQHNL 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.134 176.000 0.223 0.000 1.003 6 Q CA 0.000 55.907 55.803 0.173 0.000 1.022 6 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 7 D N -0.267 120.222 120.400 0.149 0.000 2.117 7 D HA -0.102 4.539 4.640 0.002 0.000 0.197 7 D C 1.542 177.911 176.300 0.115 0.000 0.987 7 D CA 1.968 56.043 54.000 0.124 0.000 0.829 7 D CB 0.268 41.116 40.800 0.080 0.000 0.961 7 D HN 0.228 nan 8.370 nan 0.000 0.460 8 V N 0.214 120.190 119.914 0.104 0.000 2.427 8 V HA -0.158 3.963 4.120 0.002 0.000 0.248 8 V C 2.019 178.173 176.094 0.101 0.000 1.051 8 V CA 1.205 63.529 62.300 0.039 0.000 1.048 8 V CB -0.688 31.144 31.823 0.015 0.000 0.666 8 V HN 0.235 nan 8.190 nan 0.000 0.456 9 F N 0.675 120.689 119.950 0.106 0.000 2.095 9 F HA -0.204 4.325 4.527 0.003 0.000 0.298 9 F C 2.028 177.933 175.800 0.174 0.000 1.104 9 F CA 1.712 59.819 58.000 0.177 0.000 1.232 9 F CB -0.274 38.799 39.000 0.122 0.000 0.987 9 F HN 0.028 nan 8.300 nan 0.000 0.475 10 L N -0.278 121.060 121.223 0.193 0.000 2.201 10 L HA -0.195 4.146 4.340 0.002 0.000 0.212 10 L C 2.028 178.926 176.870 0.047 0.000 1.105 10 L CA 1.057 55.960 54.840 0.105 0.000 0.775 10 L CB -0.733 41.447 42.059 0.201 0.000 0.913 10 L HN 0.081 nan 8.230 nan 0.000 0.440 11 D N -0.645 119.775 120.400 0.033 0.000 2.144 11 D HA -0.212 4.429 4.640 0.002 0.000 0.199 11 D C 2.042 178.330 176.300 -0.019 0.000 0.984 11 D CA 1.442 55.438 54.000 -0.006 0.000 0.834 11 D CB -0.183 40.568 40.800 -0.081 0.000 0.955 11 D HN 0.373 nan 8.370 nan 0.000 0.465 12 Y N 0.447 120.687 120.300 -0.099 0.000 2.242 12 Y HA -0.206 4.345 4.550 0.001 0.000 0.291 12 Y C 2.714 178.503 175.900 -0.186 0.000 1.137 12 Y CA 0.411 58.425 58.100 -0.143 0.000 1.181 12 Y CB 0.033 38.367 38.460 -0.210 0.000 0.989 12 Y HN 0.030 nan 8.280 nan 0.000 0.527 13 C N -0.480 118.748 119.300 -0.120 0.000 2.429 13 C HA -0.226 4.236 4.460 0.002 0.000 0.277 13 C C 2.715 177.694 174.990 -0.017 0.000 1.262 13 C CA 1.378 60.312 59.018 -0.140 0.000 1.733 13 C CB -1.020 26.611 27.740 -0.182 0.000 2.010 13 C HN 0.558 nan 8.230 nan 0.000 0.483 14 Q N 1.037 120.856 119.800 0.032 0.000 2.119 14 Q HA -0.225 4.116 4.340 0.002 0.000 0.201 14 Q C 2.269 178.339 176.000 0.118 0.000 0.972 14 Q CA 1.547 57.417 55.803 0.113 0.000 0.847 14 Q CB -0.169 28.697 28.738 0.213 0.000 0.903 14 Q HN 0.698 nan 8.270 nan 0.000 0.433 15 K N -0.009 120.453 120.400 0.104 0.000 2.057 15 K HA -0.184 4.138 4.320 0.002 0.000 0.207 15 K C 2.061 178.730 176.600 0.115 0.000 1.049 15 K CA 1.111 57.462 56.287 0.106 0.000 0.931 15 K CB -0.138 32.443 32.500 0.135 0.000 0.714 15 K HN 0.212 nan 8.250 nan 0.000 0.440 16 L N 1.229 122.530 121.223 0.130 0.000 2.056 16 L HA -0.091 4.251 4.340 0.002 0.000 0.207 16 L C 2.086 179.120 176.870 0.274 0.000 1.078 16 L CA 1.284 56.241 54.840 0.195 0.000 0.749 16 L CB -0.608 41.533 42.059 0.137 0.000 0.901 16 L HN 0.275 nan 8.230 nan 0.000 0.433 17 L N -0.297 121.050 121.223 0.207 0.000 2.013 17 L HA -0.273 4.068 4.340 0.002 0.000 0.212 17 L C 2.405 179.394 176.870 0.198 0.000 1.073 17 L CA 2.048 57.040 54.840 0.253 0.000 0.753 17 L CB -0.496 41.663 42.059 0.167 0.000 0.890 17 L HN 0.387 nan 8.230 nan 0.000 0.432 18 E N -0.871 119.409 120.200 0.134 0.000 2.107 18 E HA -0.258 4.093 4.350 0.002 0.000 0.191 18 E C 2.128 178.720 176.600 -0.013 0.000 0.982 18 E CA 1.067 57.509 56.400 0.070 0.000 0.809 18 E CB -0.122 29.620 29.700 0.071 0.000 0.756 18 E HN 0.441 nan 8.360 nan 0.000 0.459 19 K N 0.377 120.757 120.400 -0.034 0.000 2.063 19 K HA -0.150 4.171 4.320 0.002 0.000 0.208 19 K C 1.014 177.349 176.600 -0.441 0.000 1.048 19 K CA 1.289 57.439 56.287 -0.228 0.000 0.928 19 K CB -0.040 32.309 32.500 -0.251 0.000 0.713 19 K HN 0.058 nan 8.250 nan 0.000 0.442 20 F N 0.913 120.741 119.950 -0.203 0.000 2.693 20 F HA 0.276 4.804 4.527 0.002 0.000 0.303 20 F C 0.033 175.444 175.800 -0.649 0.000 1.097 20 F CA -0.342 57.388 58.000 -0.450 0.000 1.330 20 F CB 0.640 39.281 39.000 -0.598 0.000 1.067 20 F HN -0.059 nan 8.300 nan 0.000 0.565 21 R N -0.846 119.521 120.500 -0.222 0.000 3.531 21 R HA -0.235 4.106 4.340 0.002 0.000 0.280 21 R C -1.429 174.841 176.300 -0.052 0.000 1.130 21 R CA 0.290 56.320 56.100 -0.117 0.000 0.757 21 R CB -3.257 26.982 30.300 -0.102 0.000 1.218 21 R HN 0.255 nan 8.270 nan 0.000 0.454 22 Y N 1.251 121.621 120.300 0.117 0.000 2.335 22 Y HA 0.444 4.995 4.550 0.002 0.000 0.323 22 Y C -1.117 174.840 175.900 0.095 0.000 1.224 22 Y CA -2.612 55.543 58.100 0.091 0.000 1.241 22 Y CB 0.363 38.867 38.460 0.072 0.000 1.235 22 Y HN 0.004 nan 8.280 nan 0.000 0.492 23 P HA -0.081 nan 4.420 nan 0.000 0.276 23 P C 0.834 178.267 177.300 0.221 0.000 1.244 23 P CA -0.450 62.782 63.100 0.220 0.000 0.801 23 P CB 1.020 32.822 31.700 0.169 0.000 1.006 24 W N 2.396 123.737 121.300 0.069 0.000 2.313 24 W HA -0.222 4.439 4.660 0.001 0.000 0.293 24 W C 1.567 178.108 176.519 0.036 0.000 1.216 24 W CA 2.070 59.446 57.345 0.052 0.000 1.223 24 W CB -0.174 29.308 29.460 0.037 0.000 1.138 24 W HN 0.585 nan 8.180 nan 0.000 0.535 25 E N 0.363 120.622 120.200 0.098 0.000 2.267 25 E HA -0.225 4.126 4.350 0.002 0.000 0.197 25 E C 1.946 178.475 176.600 -0.119 0.000 0.998 25 E CA 1.301 57.699 56.400 -0.003 0.000 0.830 25 E CB -0.468 29.258 29.700 0.043 0.000 0.751 25 E HN 0.342 nan 8.360 nan 0.000 0.491 26 L N 0.203 121.344 121.223 -0.137 0.000 2.607 26 L HA 0.071 4.412 4.340 0.002 0.000 0.228 26 L C 1.965 178.698 176.870 -0.229 0.000 1.123 26 L CA -0.421 54.305 54.840 -0.190 0.000 0.890 26 L CB -0.137 41.776 42.059 -0.244 0.000 1.103 26 L HN 0.223 nan 8.230 nan 0.000 0.468 27 M N 0.500 119.886 119.600 -0.356 0.000 2.108 27 M HA -0.170 4.311 4.480 0.002 0.000 0.257 27 M C -0.188 175.976 176.300 -0.226 0.000 1.071 27 M CA 2.260 57.307 55.300 -0.422 0.000 1.093 27 M CB -1.904 30.146 32.600 -0.916 0.000 1.345 27 M HN 0.072 nan 8.290 nan 0.000 0.403 28 P HA -0.125 nan 4.420 nan 0.000 0.216 28 P C 1.784 179.073 177.300 -0.017 0.000 1.150 28 P CA 1.163 64.198 63.100 -0.107 0.000 0.843 28 P CB -0.173 31.455 31.700 -0.121 0.000 0.787 29 L N -2.399 118.776 121.223 -0.080 0.000 2.109 29 L HA -0.093 4.248 4.340 0.002 0.000 0.207 29 L C 2.383 179.227 176.870 -0.044 0.000 1.086 29 L CA 1.074 55.869 54.840 -0.075 0.000 0.760 29 L CB -0.860 41.101 42.059 -0.163 0.000 0.910 29 L HN -0.018 nan 8.230 nan 0.000 0.437 30 M N -0.881 118.686 119.600 -0.055 0.000 2.159 30 M HA -0.237 4.244 4.480 0.002 0.000 0.263 30 M C 2.375 178.684 176.300 0.016 0.000 1.063 30 M CA 1.771 57.053 55.300 -0.030 0.000 1.110 30 M CB -1.174 31.404 32.600 -0.037 0.000 1.374 30 M HN 0.218 nan 8.290 nan 0.000 0.411 31 Y N 1.225 121.493 120.300 -0.052 0.000 2.128 31 Y HA -0.221 4.330 4.550 0.002 0.000 0.284 31 Y C 2.282 178.262 175.900 0.133 0.000 1.154 31 Y CA 1.788 59.937 58.100 0.081 0.000 1.149 31 Y CB -0.248 38.265 38.460 0.088 0.000 0.976 31 Y HN -0.068 nan 8.280 nan 0.000 0.505 32 V N 0.735 120.786 119.914 0.228 0.000 2.261 32 V HA -0.343 3.778 4.120 0.002 0.000 0.246 32 V C 2.370 178.466 176.094 0.003 0.000 1.047 32 V CA 2.270 64.630 62.300 0.101 0.000 1.015 32 V CB -0.684 31.195 31.823 0.094 0.000 0.642 32 V HN 0.478 nan 8.190 nan 0.000 0.446 33 I N -0.675 119.891 120.570 -0.007 0.000 2.179 33 I HA -0.239 3.932 4.170 0.002 0.000 0.242 33 I C 2.369 178.469 176.117 -0.028 0.000 1.088 33 I CA 1.466 62.747 61.300 -0.032 0.000 1.357 33 I CB -0.295 37.671 38.000 -0.057 0.000 1.051 33 I HN 0.295 nan 8.210 nan 0.000 0.409 34 L N 1.035 122.242 121.223 -0.027 0.000 2.156 34 L HA -0.175 4.167 4.340 0.002 0.000 0.208 34 L C 2.439 179.383 176.870 0.123 0.000 1.095 34 L CA 1.742 56.574 54.840 -0.013 0.000 0.770 34 L CB -0.577 41.380 42.059 -0.170 0.000 0.914 34 L HN 0.084 nan 8.230 nan 0.000 0.439 35 K N -0.655 119.819 120.400 0.124 0.000 2.026 35 K HA -0.202 4.119 4.320 0.002 0.000 0.208 35 K C 1.635 178.196 176.600 -0.065 0.000 1.048 35 K CA 1.843 58.094 56.287 -0.058 0.000 0.929 35 K CB -0.149 32.129 32.500 -0.369 0.000 0.713 35 K HN 0.292 nan 8.250 nan 0.000 0.439 36 D N 0.299 120.671 120.400 -0.047 0.000 2.182 36 D HA -0.131 4.510 4.640 0.002 0.000 0.201 36 D C 1.252 177.534 176.300 -0.030 0.000 0.986 36 D CA 1.323 55.300 54.000 -0.038 0.000 0.847 36 D CB -0.048 40.734 40.800 -0.029 0.000 0.942 36 D HN 0.376 nan 8.370 nan 0.000 0.467 37 A N 0.216 123.023 122.820 -0.022 0.000 2.337 37 A HA 0.038 4.360 4.320 0.002 0.000 0.227 37 A C 0.017 177.589 177.584 -0.020 0.000 1.259 37 A CA -0.007 52.016 52.037 -0.023 0.000 0.870 37 A CB 0.048 19.031 19.000 -0.029 0.000 0.927 37 A HN -0.019 nan 8.150 nan 0.000 0.497 38 D N -1.764 118.627 120.400 -0.016 0.000 2.772 38 D HA -0.267 4.374 4.640 0.002 0.000 0.233 38 D C 0.787 177.096 176.300 0.015 0.000 1.143 38 D CA 1.334 55.325 54.000 -0.015 0.000 0.700 38 D CB -1.702 39.083 40.800 -0.024 0.000 1.076 38 D HN 1.496 nan 8.370 nan 0.000 0.430 39 A N -0.759 122.106 122.820 0.076 0.000 2.887 39 A HA -0.319 4.002 4.320 0.002 0.000 0.257 39 A C 0.501 177.982 177.584 -0.170 0.000 1.372 39 A CA 1.190 53.254 52.037 0.045 0.000 0.879 39 A CB -1.633 17.485 19.000 0.197 0.000 1.082 39 A HN 0.439 nan 8.150 nan 0.000 0.703 40 N N 0.161 118.791 118.700 -0.116 0.000 2.482 40 N HA 0.359 5.100 4.740 0.002 0.000 0.242 40 N C 0.779 176.204 175.510 -0.142 0.000 1.100 40 N CA 0.273 53.245 53.050 -0.131 0.000 0.946 40 N CB 0.125 38.572 38.487 -0.067 0.000 1.227 40 N HN 0.552 nan 8.380 nan 0.000 0.508 41 I N 2.848 123.285 120.570 -0.223 0.000 2.315 41 I HA -0.222 3.950 4.170 0.002 0.000 0.248 41 I C 1.286 177.378 176.117 -0.042 0.000 1.117 41 I CA 1.254 62.462 61.300 -0.153 0.000 1.404 41 I CB 0.377 38.256 38.000 -0.203 0.000 1.071 41 I HN 0.456 nan 8.210 nan 0.000 0.419 42 E N 0.452 120.628 120.200 -0.039 0.000 2.077 42 E HA -0.297 4.054 4.350 0.002 0.000 0.193 42 E C 1.960 178.566 176.600 0.010 0.000 0.989 42 E CA 1.448 57.847 56.400 -0.001 0.000 0.800 42 E CB -0.164 29.531 29.700 -0.008 0.000 0.746 42 E HN 0.442 nan 8.360 nan 0.000 0.452 43 E N 0.396 120.589 120.200 -0.011 0.000 2.072 43 E HA -0.044 4.307 4.350 0.002 0.000 0.190 43 E C 1.846 178.445 176.600 -0.001 0.000 0.982 43 E CA 1.250 57.646 56.400 -0.006 0.000 0.803 43 E CB -0.364 29.324 29.700 -0.019 0.000 0.755 43 E HN 0.197 nan 8.360 nan 0.000 0.453 44 A N 0.057 122.871 122.820 -0.010 0.000 1.908 44 A HA -0.192 4.129 4.320 0.002 0.000 0.218 44 A C 2.454 180.048 177.584 0.017 0.000 1.181 44 A CA 2.025 54.054 52.037 -0.012 0.000 0.627 44 A CB -0.857 18.128 19.000 -0.026 0.000 0.818 44 A HN 0.307 nan 8.150 nan 0.000 0.445 45 S N -0.905 114.856 115.700 0.101 0.000 2.356 45 S HA -0.174 4.297 4.470 0.002 0.000 0.223 45 S C 2.117 176.819 174.600 0.171 0.000 1.032 45 S CA 1.283 59.634 58.200 0.251 0.000 1.005 45 S CB -0.387 62.977 63.200 0.273 0.000 0.867 45 S HN 0.651 nan 8.310 nan 0.000 0.449 46 R N 1.163 121.720 120.500 0.094 0.000 2.105 46 R HA -0.075 4.266 4.340 0.002 0.000 0.239 46 R C 2.323 178.648 176.300 0.041 0.000 1.135 46 R CA 1.347 57.485 56.100 0.064 0.000 0.967 46 R CB -0.132 30.188 30.300 0.033 0.000 0.861 46 R HN 0.316 nan 8.270 nan 0.000 0.442 47 R N -0.099 120.409 120.500 0.014 0.000 2.090 47 R HA -0.010 4.331 4.340 0.002 0.000 0.228 47 R C 2.373 178.658 176.300 -0.026 0.000 1.110 47 R CA 1.403 57.499 56.100 -0.007 0.000 0.973 47 R CB -0.206 30.081 30.300 -0.023 0.000 0.869 47 R HN 0.277 nan 8.270 nan 0.000 0.440 48 I N 0.884 121.406 120.570 -0.079 0.000 2.226 48 I HA -0.246 3.925 4.170 0.002 0.000 0.245 48 I C 1.903 177.991 176.117 -0.050 0.000 1.100 48 I CA 1.414 62.612 61.300 -0.170 0.000 1.374 48 I CB -0.251 37.430 38.000 -0.532 0.000 1.057 48 I HN 0.209 nan 8.210 nan 0.000 0.413 49 E N 0.580 120.811 120.200 0.052 0.000 2.085 49 E HA -0.299 4.052 4.350 0.002 0.000 0.194 49 E C 2.055 178.723 176.600 0.113 0.000 0.994 49 E CA 1.419 57.894 56.400 0.125 0.000 0.801 49 E CB -0.149 29.639 29.700 0.148 0.000 0.743 49 E HN 0.489 nan 8.360 nan 0.000 0.453 50 E N 0.352 120.602 120.200 0.084 0.000 2.077 50 E HA -0.172 4.179 4.350 0.002 0.000 0.193 50 E C 2.208 178.882 176.600 0.123 0.000 0.989 50 E CA 1.258 57.723 56.400 0.109 0.000 0.800 50 E CB -0.212 29.527 29.700 0.065 0.000 0.746 50 E HN 0.271 nan 8.360 nan 0.000 0.452 51 G N 0.355 109.190 108.800 0.058 0.000 2.418 51 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 51 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 51 G C 1.465 176.391 174.900 0.045 0.000 1.158 51 G CA 0.846 45.965 45.100 0.031 0.000 0.771 51 G HN 0.298 nan 8.290 nan 0.000 0.545 52 Q N -1.003 118.839 119.800 0.069 0.000 2.050 52 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 52 Q C 2.235 178.294 176.000 0.098 0.000 0.980 52 Q CA 1.488 57.342 55.803 0.085 0.000 0.840 52 Q CB -0.353 28.453 28.738 0.114 0.000 0.898 52 Q HN 0.627 nan 8.270 nan 0.000 0.424 53 Y N 0.986 121.311 120.300 0.041 0.000 2.097 53 Y HA -0.291 4.261 4.550 0.002 0.000 0.282 53 Y C 2.066 177.993 175.900 0.044 0.000 1.152 53 Y CA 1.565 59.689 58.100 0.040 0.000 1.136 53 Y CB -0.481 37.999 38.460 0.034 0.000 0.975 53 Y HN -0.147 nan 8.280 nan 0.000 0.498 54 V N -0.680 119.177 119.914 -0.094 0.000 2.295 54 V HA -0.318 3.803 4.120 0.002 0.000 0.246 54 V C 2.411 178.411 176.094 -0.158 0.000 1.049 54 V CA 1.817 64.004 62.300 -0.188 0.000 1.024 54 V CB -0.947 30.880 31.823 0.006 0.000 0.648 54 V HN 0.393 nan 8.190 nan 0.000 0.447 55 V N 0.451 120.322 119.914 -0.072 0.000 2.295 55 V HA -0.260 3.861 4.120 0.002 0.000 0.246 55 V C 2.355 178.442 176.094 -0.011 0.000 1.049 55 V CA 2.409 64.699 62.300 -0.017 0.000 1.024 55 V CB -0.962 30.859 31.823 -0.005 0.000 0.648 55 V HN 0.613 nan 8.190 nan 0.000 0.447 56 N N 0.369 119.033 118.700 -0.061 0.000 2.104 56 N HA -0.225 4.517 4.740 0.002 0.000 0.190 56 N C 1.995 177.439 175.510 -0.110 0.000 1.024 56 N CA 1.809 54.823 53.050 -0.059 0.000 0.853 56 N CB -0.248 38.216 38.487 -0.037 0.000 1.008 56 N HN 0.633 nan 8.380 nan 0.000 0.424 57 E N -0.713 119.332 120.200 -0.258 0.000 2.072 57 E HA -0.241 4.110 4.350 0.002 0.000 0.191 57 E C 1.853 178.384 176.600 -0.115 0.000 0.985 57 E CA 0.907 57.145 56.400 -0.270 0.000 0.801 57 E CB -0.643 28.686 29.700 -0.618 0.000 0.750 57 E HN 0.602 nan 8.360 nan 0.000 0.452 58 Y N 1.842 122.039 120.300 -0.172 0.000 2.224 58 Y HA -0.164 4.387 4.550 0.002 0.000 0.289 58 Y C 2.497 178.355 175.900 -0.070 0.000 1.146 58 Y CA 2.066 60.106 58.100 -0.099 0.000 1.182 58 Y CB -0.250 38.160 38.460 -0.082 0.000 0.983 58 Y HN 0.029 nan 8.280 nan 0.000 0.524 59 S N 0.046 115.731 115.700 -0.026 0.000 2.338 59 S HA -0.211 4.261 4.470 0.002 0.000 0.218 59 S C 2.420 176.945 174.600 -0.126 0.000 1.032 59 S CA 1.772 59.927 58.200 -0.075 0.000 0.999 59 S CB -0.788 62.415 63.200 0.005 0.000 0.905 59 S HN 0.617 nan 8.310 nan 0.000 0.439 60 R N 0.866 121.311 120.500 -0.092 0.000 2.091 60 R HA -0.044 4.297 4.340 0.002 0.000 0.238 60 R C 2.287 178.525 176.300 -0.103 0.000 1.136 60 R CA 2.123 58.176 56.100 -0.078 0.000 0.959 60 R CB -2.055 28.213 30.300 -0.053 0.000 0.856 60 R HN 0.667 nan 8.270 nan 0.000 0.437 61 Q N -0.717 118.999 119.800 -0.140 0.000 2.373 61 Q HA 0.234 4.575 4.340 0.002 0.000 0.206 61 Q C 1.479 177.352 176.000 -0.212 0.000 0.942 61 Q CA 1.324 57.041 55.803 -0.144 0.000 0.953 61 Q CB -1.055 27.614 28.738 -0.116 0.000 1.022 61 Q HN 1.228 nan 8.270 nan 0.000 0.502 62 H N -2.796 116.117 119.070 -0.262 0.000 3.007 62 H HA 0.575 5.133 4.556 0.002 0.000 0.251 62 H C 0.818 176.043 175.328 -0.171 0.000 1.188 62 H CA 0.777 56.657 56.048 -0.280 0.000 1.017 62 H CB -1.133 28.309 29.762 -0.533 0.000 1.805 62 H HN 1.471 nan 8.280 nan 0.000 0.659 63 N N -1.514 117.113 118.700 -0.121 0.000 2.621 63 N HA 0.381 5.122 4.740 0.002 0.000 0.269 63 N C 0.457 175.929 175.510 -0.064 0.000 1.154 63 N CA 0.982 53.987 53.050 -0.076 0.000 0.696 63 N CB -2.523 35.929 38.487 -0.058 0.000 0.878 63 N HN 2.114 nan 8.380 nan 0.000 0.550 64 L N 0.000 121.188 121.223 -0.058 0.000 0.000 64 L HA 0.000 4.341 4.340 0.002 0.000 0.000 64 L CA 0.000 54.819 54.840 -0.034 0.000 0.000 64 L CB 0.000 42.040 42.059 -0.032 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000