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 1wig_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCDS CEKYITGRVL EAGEKHYHPS CALCVRCGQM FAEGEEMYLQ DATA SEQUENCE GSSIWHPACR QAARTEDSGP 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 0.000 1 G HA3 0.000 3.937 3.960 -0.039 0.000 0.000 1 G C 0.000 174.867 174.900 -0.055 0.000 0.000 1 G CA 0.000 45.073 45.100 -0.045 0.000 0.000 2 S N -0.163 115.501 115.700 -0.059 0.000 3.339 2 S HA -0.129 4.304 4.470 -0.063 0.000 0.856 2 S C -1.347 173.194 174.600 -0.098 0.000 1.139 2 S CA 0.068 58.228 58.200 -0.066 0.000 1.044 2 S CB 0.902 64.072 63.200 -0.050 0.000 0.721 2 S HN -0.123 8.154 8.310 -0.054 0.000 0.267 3 S N 1.211 116.842 115.700 -0.116 0.000 2.610 3 S HA 0.195 4.524 4.470 -0.234 0.000 0.273 3 S C 0.010 174.532 174.600 -0.130 0.000 1.274 3 S CA -0.021 58.073 58.200 -0.177 0.000 1.023 3 S CB 0.752 63.832 63.200 -0.200 0.000 0.962 3 S HN 0.198 8.451 8.310 -0.094 0.000 0.523 4 G N 4.035 112.746 108.800 -0.149 0.000 3.645 4 G HA2 0.118 4.048 3.960 -0.050 0.000 0.122 4 G HA3 0.118 4.045 3.960 -0.056 0.000 0.122 4 G C -2.063 172.816 174.900 -0.034 0.000 1.252 4 G CA 0.818 45.876 45.100 -0.071 0.000 1.225 4 G HN 0.445 8.594 8.290 -0.236 0.000 0.541 5 S N -0.054 115.632 115.700 -0.022 0.000 2.689 5 S HA 0.137 4.671 4.470 0.106 0.000 0.274 5 S C -1.196 173.432 174.600 0.046 0.000 1.176 5 S CA -0.044 58.184 58.200 0.046 0.000 1.014 5 S CB 1.412 64.641 63.200 0.048 0.000 1.071 5 S HN -0.286 7.997 8.310 -0.044 0.000 0.478 6 S N 2.700 118.474 115.700 0.123 0.000 2.769 6 S HA 0.090 4.583 4.470 0.037 0.000 0.150 6 S C -1.200 173.483 174.600 0.137 0.000 1.034 6 S CA 0.516 58.772 58.200 0.092 0.000 1.096 6 S CB 0.258 63.479 63.200 0.036 0.000 1.567 6 S HN 0.156 8.612 8.310 0.242 0.000 0.435 7 G N 2.261 111.068 108.800 0.012 0.000 3.432 7 G HA2 0.078 3.916 3.960 -0.204 0.000 0.124 7 G HA3 0.078 3.924 3.960 -0.190 0.000 0.124 7 G C -2.035 172.760 174.900 -0.176 0.000 1.237 7 G CA 0.649 45.666 45.100 -0.139 0.000 1.347 7 G HN -0.320 7.976 8.290 0.010 0.000 0.654 8 C N 2.149 121.334 119.300 -0.193 0.000 2.741 8 C HA 0.034 4.553 4.460 -0.201 -0.180 0.403 8 C C 0.694 175.663 174.990 -0.035 0.000 1.282 8 C CA 1.032 59.965 59.018 -0.142 0.000 2.053 8 C CB 0.833 28.523 27.740 -0.084 0.000 2.731 8 C HN -0.209 7.894 8.230 -0.212 0.000 0.680 9 D N 2.761 123.173 120.400 0.020 0.000 2.454 9 D HA 0.073 4.739 4.640 0.042 0.000 0.219 9 D C 0.789 177.212 176.300 0.204 0.000 1.081 9 D CA 1.986 56.038 54.000 0.087 0.000 0.867 9 D CB 0.820 41.631 40.800 0.020 0.000 1.054 9 D HN 0.223 8.635 8.370 0.069 0.000 0.500 10 S N -0.871 115.009 115.700 0.301 0.000 2.362 10 S HA -0.077 4.482 4.470 0.147 0.000 0.221 10 S C 1.154 175.831 174.600 0.128 0.000 1.032 10 S CA 2.447 60.758 58.200 0.186 0.000 0.973 10 S CB 0.769 64.053 63.200 0.139 0.000 0.849 10 S HN 0.325 8.892 8.310 0.427 0.000 0.465 11 C N -3.612 115.778 119.300 0.151 0.000 2.865 11 C HA 0.340 4.854 4.460 0.090 0.000 0.280 11 C C -0.802 174.254 174.990 0.109 0.000 1.255 11 C CA -0.444 58.648 59.018 0.122 0.000 1.705 11 C CB 1.457 29.285 27.740 0.146 0.000 2.080 11 C HN -0.357 7.990 8.230 0.196 0.000 0.591 12 E N -1.534 118.731 120.200 0.108 0.000 2.340 12 E HA -0.414 4.222 4.350 0.059 -0.250 0.240 12 E C -1.664 174.993 176.600 0.095 0.000 1.154 12 E CA 0.809 57.256 56.400 0.079 0.000 0.717 12 E CB -2.146 27.591 29.700 0.061 0.000 1.250 12 E HN 0.114 8.547 8.360 0.122 0.000 0.386 13 K N -3.004 117.476 120.400 0.133 0.000 2.471 13 K HA 0.324 4.734 4.320 0.150 0.000 0.252 13 K C -0.538 176.170 176.600 0.180 0.000 0.938 13 K CA -2.141 54.256 56.287 0.183 0.000 0.796 13 K CB 2.119 34.761 32.500 0.237 0.000 1.161 13 K HN -0.613 7.716 8.250 0.132 0.000 0.425 14 Y N 3.821 124.143 120.300 0.036 0.000 2.960 14 Y HA -0.332 4.183 4.550 -0.059 0.000 0.345 14 Y C -1.200 174.712 175.900 0.020 0.000 1.277 14 Y CA 1.394 59.490 58.100 -0.007 0.000 1.508 14 Y CB 0.648 39.108 38.460 0.000 0.000 1.317 14 Y HN 0.401 8.841 8.280 0.267 0.000 0.639 15 I N 3.875 123.959 120.570 -0.809 0.000 2.411 15 I HA 0.204 4.292 4.170 -0.137 0.000 0.284 15 I C -0.040 175.667 176.117 -0.684 0.000 1.012 15 I CA -1.093 59.877 61.300 -0.549 0.000 1.119 15 I CB 1.095 38.777 38.000 -0.530 0.000 1.261 15 I HN 0.179 7.609 8.210 -1.299 0.000 0.448 16 T N 3.600 117.979 114.554 -0.293 0.000 2.812 16 T HA -0.123 4.129 4.350 -0.164 0.000 0.264 16 T C 1.024 175.666 174.700 -0.097 0.000 1.042 16 T CA 1.199 63.217 62.100 -0.137 0.000 1.140 16 T CB 0.627 69.512 68.868 0.029 0.000 0.870 16 T HN 0.196 8.374 8.240 -0.103 0.000 0.445 17 G N 1.837 110.603 108.800 -0.058 0.000 2.531 17 G HA2 0.056 4.003 3.960 -0.021 0.000 0.253 17 G HA3 0.056 4.017 3.960 0.002 0.000 0.253 17 G C -0.870 174.000 174.900 -0.051 0.000 1.439 17 G CA -1.033 44.050 45.100 -0.029 0.000 1.056 17 G HN -0.187 8.083 8.290 -0.033 0.000 0.555 18 R N -1.084 119.405 120.500 -0.017 0.000 2.738 18 R HA -0.167 4.154 4.340 -0.032 0.000 0.268 18 R C -0.906 175.378 176.300 -0.027 0.000 1.062 18 R CA 0.777 56.866 56.100 -0.018 0.000 1.158 18 R CB 0.186 30.491 30.300 0.008 0.000 1.046 18 R HN 0.107 8.378 8.270 0.002 0.000 0.493 19 V N -3.937 115.958 119.914 -0.032 0.000 2.735 19 V HA 0.537 4.721 4.120 -0.041 -0.089 0.310 19 V C -0.947 175.143 176.094 -0.006 0.000 1.061 19 V CA -1.857 60.420 62.300 -0.038 0.000 0.913 19 V CB 3.333 35.110 31.823 -0.076 0.000 1.005 19 V HN -0.123 8.053 8.190 -0.023 0.000 0.428 20 L N 5.454 126.684 121.223 0.012 0.000 2.401 20 L HA 0.132 4.453 4.340 -0.032 0.000 0.283 20 L C -0.499 176.346 176.870 -0.041 0.000 1.151 20 L CA -0.543 54.293 54.840 -0.007 0.000 0.942 20 L CB -1.134 40.931 42.059 0.010 0.000 1.283 20 L HN 0.741 8.892 8.230 0.033 0.099 0.442 21 E N 4.251 124.388 120.200 -0.105 0.000 2.167 21 E HA 0.317 4.669 4.350 -0.349 -0.211 0.284 21 E C -1.345 175.151 176.600 -0.174 0.000 1.016 21 E CA -1.557 54.707 56.400 -0.226 0.000 0.817 21 E CB 0.674 30.230 29.700 -0.240 0.000 1.080 21 E HN -0.365 7.948 8.360 -0.078 0.000 0.397 22 A N 5.348 128.076 122.820 -0.154 0.000 2.483 22 A HA 0.386 4.638 4.320 -0.113 0.000 0.308 22 A C -0.496 177.040 177.584 -0.081 0.000 1.291 22 A CA -0.644 51.333 52.037 -0.100 0.000 0.774 22 A CB 0.235 19.190 19.000 -0.074 0.000 1.134 22 A HN -0.035 8.005 8.150 -0.184 0.000 0.471 23 G N 3.964 112.711 108.800 -0.088 0.000 5.259 23 G HA2 -0.349 3.585 3.960 -0.044 0.000 0.288 23 G HA3 -0.349 3.590 3.960 -0.037 0.000 0.288 23 G C -0.213 174.628 174.900 -0.098 0.000 1.534 23 G CA 1.203 46.265 45.100 -0.063 0.000 1.031 23 G HN 0.485 8.719 8.290 -0.094 0.000 0.724 24 E N 0.203 120.328 120.200 -0.124 0.000 3.293 24 E HA 0.136 4.390 4.350 -0.161 0.000 0.174 24 E C -1.920 174.545 176.600 -0.225 0.000 0.958 24 E CA -0.247 56.067 56.400 -0.144 0.000 1.352 24 E CB 2.274 31.939 29.700 -0.058 0.000 1.066 24 E HN 0.143 8.441 8.360 -0.105 0.000 0.448 25 K N -1.769 118.383 120.400 -0.413 0.000 2.399 25 K HA 0.267 4.387 4.320 -0.333 0.000 0.260 25 K C -2.177 173.802 176.600 -1.034 0.000 1.049 25 K CA -1.349 54.614 56.287 -0.540 0.000 0.890 25 K CB 2.402 34.685 32.500 -0.362 0.000 1.430 25 K HN -0.396 7.618 8.250 -0.393 0.000 0.459 26 H N -2.955 115.665 119.070 -0.750 0.000 2.865 26 H HA 0.458 4.889 4.556 -0.450 -0.145 0.362 26 H C -0.704 174.083 175.328 -0.901 0.000 1.114 26 H CA -0.684 54.985 56.048 -0.632 0.000 1.208 26 H CB 3.170 32.719 29.762 -0.356 0.000 1.727 26 H HN 0.242 8.082 8.280 -0.733 0.000 0.534 27 Y N -1.802 118.475 120.300 -0.038 0.000 2.638 27 Y HA 0.243 4.743 4.550 -0.083 0.000 0.339 27 Y C -0.447 175.398 175.900 -0.092 0.000 1.084 27 Y CA -1.561 56.498 58.100 -0.069 0.000 1.068 27 Y CB 3.829 42.262 38.460 -0.045 0.000 1.294 27 Y HN 0.041 8.161 8.280 -0.096 0.103 0.480 28 H N 1.447 120.613 119.070 0.160 0.000 2.671 28 H HA 0.242 4.822 4.556 0.041 0.000 0.372 28 H C -0.079 175.299 175.328 0.083 0.000 1.227 28 H CA -0.449 55.646 56.048 0.078 0.000 1.426 28 H CB 0.530 30.325 29.762 0.055 0.000 1.480 28 H HN -0.141 8.308 8.280 0.282 0.000 0.611 29 P HA 0.032 4.546 4.420 0.157 0.000 0.239 29 P C -0.916 176.471 177.300 0.144 0.000 1.184 29 P CA 1.065 64.260 63.100 0.159 0.000 0.760 29 P CB 0.156 31.929 31.700 0.121 0.000 0.884 30 S N -5.969 109.816 115.700 0.141 0.000 2.784 30 S HA 0.011 4.531 4.470 0.084 0.000 0.266 30 S C 0.696 175.343 174.600 0.079 0.000 1.079 30 S CA 0.566 58.817 58.200 0.086 0.000 0.989 30 S CB 0.026 63.245 63.200 0.033 0.000 0.926 30 S HN -0.314 7.992 8.310 0.193 0.119 0.497 31 C N 2.071 121.441 119.300 0.115 0.000 2.413 31 C HA -0.155 4.335 4.460 0.049 0.000 0.276 31 C C 0.687 175.683 174.990 0.010 0.000 1.236 31 C CA 2.719 61.788 59.018 0.086 0.000 1.735 31 C CB -0.859 26.991 27.740 0.183 0.000 2.031 31 C HN 0.055 8.394 8.230 0.181 0.000 0.474 32 A N -0.385 122.444 122.820 0.015 0.000 2.343 32 A HA 0.035 4.211 4.320 -0.241 0.000 0.305 32 A C -2.260 175.362 177.584 0.062 0.000 1.308 32 A CA -0.322 51.651 52.037 -0.108 0.000 0.949 32 A CB -0.110 18.778 19.000 -0.188 0.000 1.148 32 A HN -0.623 7.588 8.150 0.101 0.000 0.545 33 L N 2.034 123.270 121.223 0.021 0.000 2.385 33 L HA 0.310 4.825 4.340 0.292 0.000 0.273 33 L C -0.788 176.094 176.870 0.021 0.000 0.990 33 L CA -2.387 52.514 54.840 0.101 0.000 0.821 33 L CB 3.177 45.240 42.059 0.007 0.000 1.279 33 L HN -0.158 8.022 8.230 -0.084 0.000 0.412 34 C N 4.565 123.919 119.300 0.090 0.000 2.271 34 C HA -0.263 4.318 4.460 -0.112 -0.188 0.397 34 C C 2.394 177.281 174.990 -0.172 0.000 1.533 34 C CA 0.755 59.731 59.018 -0.070 0.000 1.433 34 C CB -0.985 26.664 27.740 -0.152 0.000 2.511 34 C HN 0.623 8.933 8.230 0.133 0.000 0.610 35 V N 7.070 126.761 119.914 -0.371 0.000 2.380 35 V HA -0.388 3.586 4.120 -0.243 0.000 0.251 35 V C 0.945 176.925 176.094 -0.191 0.000 1.063 35 V CA 2.746 64.828 62.300 -0.363 0.000 1.055 35 V CB -0.624 30.808 31.823 -0.652 0.000 0.657 35 V HN 0.170 8.040 8.190 -0.534 0.000 0.455 36 R N 0.228 120.650 120.500 -0.129 0.000 2.092 36 R HA -0.201 4.222 4.340 0.137 0.000 0.226 36 R C 1.441 177.778 176.300 0.062 0.000 1.140 36 R CA 2.278 58.432 56.100 0.090 0.000 0.910 36 R CB 0.310 30.759 30.300 0.247 0.000 0.822 36 R HN 0.101 8.208 8.270 -0.243 0.016 0.433 37 C N -6.384 112.960 119.300 0.074 0.000 2.520 37 C HA 0.322 4.805 4.460 0.037 0.000 0.291 37 C C 0.212 175.206 174.990 0.005 0.000 1.364 37 C CA -0.395 58.652 59.018 0.047 0.000 1.781 37 C CB 1.591 29.370 27.740 0.065 0.000 2.171 37 C HN -0.299 8.000 8.230 0.116 0.000 0.516 38 G N 1.361 110.156 108.800 -0.009 0.000 2.167 38 G HA2 -0.299 3.616 3.960 -0.053 0.000 0.194 38 G HA3 -0.299 3.638 3.960 -0.038 0.000 0.194 38 G C -0.991 173.868 174.900 -0.069 0.000 1.027 38 G CA -0.381 44.693 45.100 -0.044 0.000 0.717 38 G HN -0.099 8.201 8.290 0.016 0.000 0.501 39 Q N 0.111 119.849 119.800 -0.103 0.000 2.296 39 Q HA 0.066 4.334 4.340 -0.121 0.000 0.257 39 Q C 0.130 175.874 176.000 -0.426 0.000 0.942 39 Q CA -1.105 54.595 55.803 -0.172 0.000 0.939 39 Q CB 1.116 29.777 28.738 -0.128 0.000 1.198 39 Q HN -0.601 7.644 8.270 -0.042 0.000 0.429 40 M N 3.575 123.029 119.600 -0.244 0.000 2.224 40 M HA -0.258 4.217 4.480 -0.008 0.000 0.297 40 M C 0.094 176.198 176.300 -0.327 0.000 1.047 40 M CA 1.915 57.122 55.300 -0.157 0.000 1.125 40 M CB 0.460 33.059 32.600 -0.002 0.000 1.413 40 M HN 0.411 8.620 8.290 -0.135 0.000 0.431 41 F N -0.968 119.012 119.950 0.051 0.000 2.732 41 F HA 0.357 4.947 4.527 0.106 0.000 0.394 41 F C -0.240 175.586 175.800 0.043 0.000 1.194 41 F CA -1.797 56.244 58.000 0.067 0.000 1.127 41 F CB 1.295 40.323 39.000 0.047 0.000 1.470 41 F HN 0.044 8.657 8.300 0.522 0.000 0.505 42 A N 0.051 123.030 122.820 0.265 0.000 2.717 42 A HA 0.187 4.575 4.320 0.114 0.000 0.262 42 A C -0.358 177.292 177.584 0.110 0.000 1.483 42 A CA -0.347 51.775 52.037 0.141 0.000 0.889 42 A CB 0.861 19.922 19.000 0.102 0.000 1.604 42 A HN -0.154 8.195 8.150 0.332 0.000 0.523 43 E N -3.554 116.686 120.200 0.068 0.000 2.411 43 E HA -0.001 4.375 4.350 0.044 0.000 0.204 43 E C -0.394 176.222 176.600 0.027 0.000 1.059 43 E CA -0.206 56.219 56.400 0.043 0.000 1.112 43 E CB -0.417 29.302 29.700 0.031 0.000 1.168 43 E HN 0.187 8.583 8.360 0.061 0.000 0.445 44 G N -1.027 107.792 108.800 0.031 0.000 4.154 44 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.228 44 G HA3 -0.061 3.906 3.960 0.012 0.000 0.228 44 G C -0.812 174.100 174.900 0.021 0.000 2.157 44 G CA -0.190 44.918 45.100 0.013 0.000 1.088 44 G HN -0.174 8.052 8.290 0.053 0.096 0.506 45 E N 0.257 120.481 120.200 0.040 0.000 2.345 45 E HA 0.050 4.437 4.350 0.062 0.000 0.259 45 E C -0.732 175.876 176.600 0.013 0.000 1.117 45 E CA -0.406 56.034 56.400 0.065 0.000 0.913 45 E CB 1.163 30.971 29.700 0.180 0.000 1.057 45 E HN 0.023 8.409 8.360 0.043 0.000 0.432 46 E N 1.627 121.835 120.200 0.013 0.000 2.165 46 E HA 0.108 4.419 4.350 -0.065 0.000 0.266 46 E C -0.735 175.820 176.600 -0.075 0.000 0.889 46 E CA -0.557 55.814 56.400 -0.049 0.000 0.756 46 E CB 0.640 30.301 29.700 -0.064 0.000 1.131 46 E HN 0.288 8.673 8.360 0.042 0.000 0.411 47 M N -0.648 118.879 119.600 -0.122 0.000 2.683 47 M HA 0.447 4.785 4.480 -0.237 0.000 0.274 47 M C -1.627 174.568 176.300 -0.175 0.000 1.272 47 M CA -1.675 53.543 55.300 -0.137 0.000 0.833 47 M CB 2.178 34.802 32.600 0.039 0.000 1.708 47 M HN 0.115 8.335 8.290 -0.117 0.000 0.463 48 Y N -1.435 118.937 120.300 0.121 0.000 2.359 48 Y HA -0.002 4.592 4.550 0.073 0.000 0.330 48 Y C -0.843 175.148 175.900 0.151 0.000 1.143 48 Y CA -0.017 58.150 58.100 0.111 0.000 1.318 48 Y CB 0.377 38.899 38.460 0.103 0.000 1.234 48 Y HN -0.098 8.225 8.280 0.073 0.000 0.522 49 L N 1.565 122.942 121.223 0.257 0.000 2.334 49 L HA 0.511 5.005 4.340 0.257 0.000 0.276 49 L C -0.233 176.768 176.870 0.218 0.000 1.014 49 L CA -1.337 53.631 54.840 0.214 0.000 0.815 49 L CB 1.711 43.831 42.059 0.102 0.000 1.268 49 L HN 0.173 8.543 8.230 0.233 0.000 0.428 50 Q N 2.421 122.386 119.800 0.275 0.000 2.275 50 Q HA 0.185 4.596 4.340 0.118 0.000 0.258 50 Q C 0.417 176.535 176.000 0.196 0.000 0.960 50 Q CA -0.182 55.740 55.803 0.199 0.000 0.801 50 Q CB 3.060 31.879 28.738 0.135 0.000 1.302 50 Q HN -0.004 8.467 8.270 0.334 0.000 0.433 51 G N 6.035 114.904 108.800 0.115 0.000 5.186 51 G HA2 -0.452 3.549 3.960 0.068 0.000 0.291 51 G HA3 -0.452 3.571 3.960 0.105 0.000 0.291 51 G C 0.235 175.186 174.900 0.086 0.000 1.394 51 G CA 1.824 46.981 45.100 0.094 0.000 1.121 51 G HN 0.564 8.906 8.290 0.088 0.000 0.802 52 S N 1.523 117.281 115.700 0.096 0.000 2.824 52 S HA 0.021 4.529 4.470 0.064 0.000 0.216 52 S C -1.940 172.657 174.600 -0.004 0.000 0.755 52 S CA 0.244 58.478 58.200 0.058 0.000 1.122 52 S CB 1.008 64.240 63.200 0.053 0.000 1.416 52 S HN 0.244 8.599 8.310 0.136 0.037 0.522 53 S N 1.229 116.937 115.700 0.013 0.000 2.536 53 S HA 0.380 4.692 4.470 -0.263 0.000 0.298 53 S C -1.595 172.832 174.600 -0.288 0.000 1.083 53 S CA -1.227 56.856 58.200 -0.196 0.000 0.995 53 S CB 2.450 65.510 63.200 -0.235 0.000 1.058 53 S HN -0.239 8.149 8.310 0.130 0.000 0.488 54 I N 2.922 123.207 120.570 -0.475 0.000 2.301 54 I HA -0.005 4.039 4.170 -0.210 0.000 0.292 54 I C -1.065 174.777 176.117 -0.459 0.000 1.046 54 I CA 0.210 61.278 61.300 -0.386 0.000 1.282 54 I CB 0.452 38.184 38.000 -0.447 0.000 1.409 54 I HN 0.433 8.337 8.210 -0.510 0.000 0.484 55 W N 7.144 128.448 121.300 0.007 0.000 2.417 55 W HA 0.303 5.007 4.660 0.072 0.000 0.315 55 W C -1.028 175.595 176.519 0.173 0.000 1.045 55 W CA -1.562 55.837 57.345 0.089 0.000 1.221 55 W CB 1.029 30.558 29.460 0.114 0.000 1.309 55 W HN -0.029 8.272 8.180 0.202 0.000 0.453 56 H N 5.122 124.440 119.070 0.413 0.000 2.895 56 H HA -0.195 4.573 4.556 0.353 0.000 0.371 56 H C 0.253 175.795 175.328 0.358 0.000 1.219 56 H CA 1.285 57.537 56.048 0.339 0.000 1.431 56 H CB 0.550 30.450 29.762 0.229 0.000 1.414 56 H HN 0.018 8.517 8.280 0.366 0.000 0.617 57 P HA -0.181 4.614 4.420 0.625 0.000 0.219 57 P C -0.144 177.364 177.300 0.347 0.000 1.150 57 P CA 2.308 65.649 63.100 0.403 0.000 0.814 57 P CB 0.173 31.985 31.700 0.187 0.000 0.787 58 A N -2.100 120.859 122.820 0.231 0.000 1.956 58 A HA -0.015 4.386 4.320 0.134 0.000 0.212 58 A C 1.709 179.386 177.584 0.155 0.000 1.188 58 A CA 1.747 53.871 52.037 0.145 0.000 0.675 58 A CB -0.488 18.550 19.000 0.063 0.000 0.845 58 A HN 0.172 8.453 8.150 0.219 0.000 0.455 59 C N -1.817 117.616 119.300 0.221 0.000 2.418 59 C HA -0.307 4.254 4.460 0.168 0.000 0.280 59 C C 2.050 177.173 174.990 0.222 0.000 1.223 59 C CA 3.495 62.656 59.018 0.238 0.000 1.736 59 C CB -1.763 26.185 27.740 0.346 0.000 2.056 59 C HN -0.010 8.381 8.230 0.268 0.000 0.459 60 R N -0.500 120.174 120.500 0.289 0.000 2.159 60 R HA -0.425 3.957 4.340 0.070 0.000 0.249 60 R C 1.331 177.614 176.300 -0.028 0.000 1.136 60 R CA 2.934 59.103 56.100 0.115 0.000 0.951 60 R CB -0.431 29.940 30.300 0.118 0.000 0.876 60 R HN -0.421 8.090 8.270 0.402 0.000 0.440 61 Q N -3.642 116.156 119.800 -0.003 0.000 2.182 61 Q HA -0.239 4.039 4.340 -0.104 0.000 0.213 61 Q C 2.027 178.003 176.000 -0.039 0.000 1.000 61 Q CA 2.357 58.134 55.803 -0.042 0.000 0.889 61 Q CB -0.215 28.527 28.738 0.007 0.000 0.932 61 Q HN -0.034 8.282 8.270 0.068 -0.005 0.415 62 A N -1.452 121.369 122.820 0.001 0.000 1.872 62 A HA -0.094 4.220 4.320 -0.010 0.000 0.214 62 A C 1.597 179.165 177.584 -0.027 0.000 1.187 62 A CA 2.050 54.087 52.037 0.001 0.000 0.614 62 A CB -0.324 18.697 19.000 0.035 0.000 0.826 62 A HN 0.224 8.285 8.150 0.038 0.112 0.442 63 A N -3.543 119.258 122.820 -0.032 0.000 2.840 63 A HA 0.058 4.336 4.320 -0.069 0.000 0.269 63 A C 0.098 177.530 177.584 -0.253 0.000 1.439 63 A CA -0.451 51.522 52.037 -0.107 0.000 1.083 63 A CB -1.528 17.439 19.000 -0.055 0.000 1.019 63 A HN -0.542 7.558 8.150 0.014 0.059 0.607 64 R N -0.750 119.636 120.500 -0.189 0.000 2.055 64 R HA -0.106 4.057 4.340 -0.295 0.000 0.228 64 R C 1.082 177.263 176.300 -0.198 0.000 1.143 64 R CA 2.138 58.106 56.100 -0.219 0.000 0.945 64 R CB 0.671 30.874 30.300 -0.162 0.000 0.841 64 R HN -0.469 7.612 8.270 -0.127 0.113 0.429 65 T N -0.882 113.591 114.554 -0.135 0.000 3.201 65 T HA 0.123 4.400 4.350 -0.121 0.000 0.338 65 T C -1.565 173.091 174.700 -0.074 0.000 1.095 65 T CA -0.592 61.445 62.100 -0.106 0.000 1.426 65 T CB 0.274 69.091 68.868 -0.086 0.000 0.956 65 T HN 0.035 8.206 8.240 -0.114 0.000 0.551 66 E N 5.702 125.860 120.200 -0.070 0.000 2.255 66 E HA 0.044 4.374 4.350 -0.034 0.000 0.245 66 E C -0.926 175.658 176.600 -0.026 0.000 0.909 66 E CA -0.514 55.862 56.400 -0.039 0.000 0.747 66 E CB 0.125 29.809 29.700 -0.027 0.000 1.215 66 E HN -0.035 8.270 8.360 -0.092 0.000 0.424 67 D N 1.060 121.447 120.400 -0.022 0.000 2.701 67 D HA -0.364 4.267 4.640 -0.014 0.000 0.235 67 D C -1.379 174.914 176.300 -0.012 0.000 1.155 67 D CA 1.237 55.229 54.000 -0.013 0.000 0.649 67 D CB -0.010 40.788 40.800 -0.003 0.000 1.050 67 D HN 0.282 8.636 8.370 -0.025 0.000 0.425 68 S N 0.822 116.507 115.700 -0.026 0.000 2.596 68 S HA 0.119 4.585 4.470 -0.007 0.000 0.318 68 S C -0.565 174.018 174.600 -0.029 0.000 1.097 68 S CA -0.235 57.950 58.200 -0.025 0.000 1.080 68 S CB 0.391 63.562 63.200 -0.050 0.000 0.991 68 S HN -0.195 8.085 8.310 -0.037 0.008 0.471 69 G N 6.664 115.455 108.800 -0.014 0.000 2.768 69 G HA2 -0.046 3.909 3.960 -0.008 0.000 0.666 69 G HA3 -0.046 3.900 3.960 -0.023 0.000 0.666 69 G C -1.967 172.927 174.900 -0.010 0.000 1.162 69 G CA -0.930 44.161 45.100 -0.014 0.000 1.226 69 G HN 0.306 8.593 8.290 -0.004 0.000 0.535 70 P HA -0.003 4.415 4.420 -0.002 0.000 0.215 70 P C -0.445 176.853 177.300 -0.003 0.000 1.157 70 P CA 0.494 63.593 63.100 -0.002 0.000 0.859 70 P CB 0.487 32.188 31.700 0.003 0.000 0.786 71 S N 0.057 115.756 115.700 -0.003 0.000 2.530 71 S HA 0.126 4.594 4.470 -0.004 0.000 0.322 71 S C -0.507 174.089 174.600 -0.007 0.000 1.085 71 S CA -0.516 57.681 58.200 -0.004 0.000 1.096 71 S CB 0.929 64.129 63.200 -0.001 0.000 0.988 71 S HN -0.390 7.919 8.310 -0.002 0.000 0.466 72 S N 6.520 122.215 115.700 -0.009 0.000 2.505 72 S HA 0.186 4.648 4.470 -0.013 0.000 0.280 72 S C -0.301 174.293 174.600 -0.010 0.000 1.197 72 S CA 0.080 58.273 58.200 -0.012 0.000 1.138 72 S CB 0.098 63.288 63.200 -0.016 0.000 1.010 72 S HN 0.478 8.783 8.310 -0.008 0.000 0.480 73 G N 0.000 108.795 108.800 -0.008 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 73 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 73 G HN 0.000 8.286 8.290 -0.007 0.000 0.925