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 2ctp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDYY EILGVSRGAS DEDLKKAYRR LALKFHPDKN HAPGATEAFK DATA SEQUENCE AIGTAYAVLS NPEKRKQYDQ FGSGPSSG 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 3.957 3.960 -0.006 0.000 0.000 1 G C 0.000 174.895 174.900 -0.009 0.000 0.000 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.000 2 S N 0.123 115.818 115.700 -0.008 0.000 2.570 2 S HA 0.309 4.774 4.470 -0.008 0.000 0.286 2 S C -0.117 174.480 174.600 -0.004 0.000 1.099 2 S CA -0.572 57.623 58.200 -0.008 0.000 0.913 2 S CB 2.822 66.014 63.200 -0.013 0.000 1.085 2 S HN 0.009 8.315 8.310 -0.007 0.000 0.480 3 S N 3.502 119.200 115.700 -0.004 0.000 2.542 3 S HA -0.109 4.361 4.470 0.001 0.000 0.287 3 S C 1.129 175.730 174.600 0.001 0.000 1.315 3 S CA 0.203 58.403 58.200 -0.001 0.000 1.037 3 S CB 0.639 63.838 63.200 -0.001 0.000 0.822 3 S HN 0.136 8.443 8.310 -0.005 0.000 0.513 4 G N -0.442 108.361 108.800 0.004 0.000 3.137 4 G HA2 -0.076 3.889 3.960 0.008 0.000 0.163 4 G HA3 -0.076 3.890 3.960 0.011 0.000 0.163 4 G C -0.650 174.254 174.900 0.007 0.000 1.602 4 G CA -0.705 44.399 45.100 0.008 0.000 1.067 4 G HN 0.053 8.346 8.290 0.005 0.000 0.568 5 S N -1.037 114.668 115.700 0.009 0.000 3.425 5 S HA -0.239 4.237 4.470 0.010 0.000 0.377 5 S C -0.027 174.575 174.600 0.005 0.000 0.989 5 S CA 0.862 59.067 58.200 0.008 0.000 1.183 5 S CB -0.607 62.597 63.200 0.007 0.000 0.908 5 S HN -0.061 8.257 8.310 0.012 0.000 0.472 6 S N 1.549 117.251 115.700 0.005 0.000 2.655 6 S HA 0.071 4.539 4.470 -0.003 0.000 0.231 6 S C -0.543 174.055 174.600 -0.003 0.000 1.044 6 S CA 0.567 58.766 58.200 -0.001 0.000 0.910 6 S CB 1.073 64.269 63.200 -0.005 0.000 0.833 6 S HN 0.103 8.407 8.310 0.009 0.011 0.581 7 G N 2.253 111.056 108.800 0.004 0.000 3.055 7 G HA2 -0.187 3.784 3.960 0.018 0.000 0.654 7 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.654 7 G C -1.651 173.238 174.900 -0.019 0.000 1.134 7 G CA -0.282 44.820 45.100 0.003 0.000 1.049 7 G HN 0.143 8.440 8.290 0.012 0.000 0.458 8 D N 2.961 123.371 120.400 0.017 0.000 2.481 8 D HA 0.474 5.072 4.640 -0.069 0.000 0.244 8 D C 0.373 176.705 176.300 0.053 0.000 1.057 8 D CA -1.593 52.428 54.000 0.035 0.000 0.848 8 D CB 3.300 44.194 40.800 0.157 0.000 1.388 8 D HN -0.224 8.173 8.370 0.045 0.000 0.475 9 Y N 2.553 122.833 120.300 -0.033 0.000 2.014 9 Y HA -0.544 3.877 4.550 -0.215 0.000 0.272 9 Y C 1.846 177.672 175.900 -0.123 0.000 1.164 9 Y CA 3.276 61.205 58.100 -0.286 0.000 1.114 9 Y CB -1.330 36.639 38.460 -0.819 0.000 0.961 9 Y HN 0.120 8.020 8.280 -0.634 0.000 0.489 10 Y N -3.288 117.130 120.300 0.195 0.000 2.096 10 Y HA -0.586 4.046 4.550 0.137 0.000 0.278 10 Y C 2.166 178.141 175.900 0.126 0.000 1.192 10 Y CA 4.266 62.460 58.100 0.158 0.000 1.143 10 Y CB -1.131 37.435 38.460 0.176 0.000 0.963 10 Y HN -0.074 8.215 8.280 0.015 0.000 0.505 11 E N -1.267 119.097 120.200 0.273 0.000 2.017 11 E HA -0.419 4.032 4.350 0.168 0.000 0.193 11 E C 2.369 179.053 176.600 0.140 0.000 0.997 11 E CA 2.627 59.131 56.400 0.174 0.000 0.804 11 E CB -0.154 29.624 29.700 0.131 0.000 0.757 11 E HN -0.320 8.217 8.360 0.298 0.002 0.448 12 I N -0.865 119.779 120.570 0.122 0.000 2.181 12 I HA -0.483 3.728 4.170 0.068 0.000 0.247 12 I C 2.051 178.236 176.117 0.114 0.000 1.081 12 I CA 3.384 64.740 61.300 0.093 0.000 1.340 12 I CB -0.073 37.977 38.000 0.084 0.000 1.036 12 I HN 0.095 8.381 8.210 0.127 0.000 0.417 13 L N -2.474 118.837 121.223 0.147 0.000 2.127 13 L HA -0.102 4.356 4.340 0.198 0.000 0.203 13 L C 1.048 178.023 176.870 0.175 0.000 1.080 13 L CA 1.001 55.951 54.840 0.183 0.000 0.768 13 L CB 0.791 42.973 42.059 0.204 0.000 0.924 13 L HN -0.503 7.804 8.230 0.150 0.013 0.444 14 G N -1.899 107.002 108.800 0.168 0.000 2.580 14 G HA2 -0.262 3.816 3.960 0.130 0.000 0.204 14 G HA3 -0.262 3.778 3.960 0.134 0.000 0.204 14 G C -1.300 173.686 174.900 0.144 0.000 1.107 14 G CA -0.248 44.938 45.100 0.144 0.000 0.881 14 G HN -0.120 8.096 8.290 0.182 0.184 0.497 15 V N -7.040 112.977 119.914 0.173 0.000 3.105 15 V HA 0.447 4.636 4.120 0.114 0.000 0.311 15 V C -1.317 174.842 176.094 0.108 0.000 1.287 15 V CA -3.068 59.324 62.300 0.153 0.000 1.066 15 V CB 2.848 34.794 31.823 0.206 0.000 1.105 15 V HN -0.472 7.843 8.190 0.208 0.000 0.462 16 S N -0.234 115.482 115.700 0.027 0.000 2.672 16 S HA 0.191 4.626 4.470 -0.058 0.000 0.276 16 S C -0.409 173.979 174.600 -0.354 0.000 1.207 16 S CA -0.551 57.596 58.200 -0.088 0.000 1.002 16 S CB 1.196 64.355 63.200 -0.068 0.000 0.998 16 S HN 0.167 8.503 8.310 0.043 0.000 0.542 17 R N 1.124 121.350 120.500 -0.456 0.000 2.357 17 R HA -0.179 2.991 4.340 -1.951 0.000 0.330 17 R C 0.388 176.344 176.300 -0.573 0.000 1.102 17 R CA 1.028 56.616 56.100 -0.853 0.000 0.974 17 R CB -1.134 28.920 30.300 -0.410 0.000 1.002 17 R HN 0.439 8.552 8.270 -0.261 0.000 0.463 18 G N 2.313 110.730 108.800 -0.639 0.000 2.155 18 G HA2 -0.289 3.660 3.960 -0.018 0.000 0.130 18 G HA3 -0.289 3.596 3.960 -0.126 0.000 0.130 18 G C -1.360 173.529 174.900 -0.018 0.000 1.027 18 G CA -0.388 44.620 45.100 -0.153 0.000 0.705 18 G HN 0.075 7.594 8.290 -1.284 0.000 0.496 19 A N 0.660 123.498 122.820 0.029 0.000 2.477 19 A HA 0.136 4.493 4.320 0.062 0.000 0.246 19 A C -0.889 176.784 177.584 0.149 0.000 1.078 19 A CA 0.226 52.332 52.037 0.115 0.000 0.770 19 A CB 0.543 19.649 19.000 0.178 0.000 1.011 19 A HN -0.729 7.373 8.150 -0.080 0.000 0.494 20 S N 1.823 117.584 115.700 0.100 0.000 2.626 20 S HA -0.154 4.363 4.470 0.080 0.000 0.257 20 S C 0.878 175.533 174.600 0.092 0.000 1.288 20 S CA -1.190 57.061 58.200 0.084 0.000 0.980 20 S CB 0.880 64.118 63.200 0.063 0.000 0.975 20 S HN -0.336 8.023 8.310 0.082 0.000 0.577 21 D N 1.870 122.311 120.400 0.067 0.000 2.077 21 D HA -0.342 4.322 4.640 0.040 0.000 0.193 21 D C 2.345 178.720 176.300 0.124 0.000 0.989 21 D CA 4.103 58.144 54.000 0.068 0.000 0.831 21 D CB -0.711 40.115 40.800 0.044 0.000 0.979 21 D HN 0.444 8.846 8.370 0.054 0.000 0.449 22 E N -0.988 119.274 120.200 0.104 0.000 2.108 22 E HA -0.417 4.004 4.350 0.117 0.000 0.203 22 E C 1.782 178.458 176.600 0.127 0.000 1.022 22 E CA 3.592 60.057 56.400 0.108 0.000 0.823 22 E CB -0.350 29.395 29.700 0.076 0.000 0.744 22 E HN 0.428 8.836 8.360 0.081 0.000 0.456 23 D N -0.728 119.744 120.400 0.120 0.000 2.084 23 D HA -0.275 4.432 4.640 0.111 0.000 0.194 23 D C 2.558 178.966 176.300 0.180 0.000 0.990 23 D CA 3.475 57.553 54.000 0.129 0.000 0.826 23 D CB -0.288 40.582 40.800 0.116 0.000 0.971 23 D HN -0.435 7.996 8.370 0.105 0.002 0.453 24 L N -0.969 120.383 121.223 0.214 0.000 2.042 24 L HA -0.520 3.986 4.340 0.277 0.000 0.210 24 L C 2.100 179.233 176.870 0.440 0.000 1.076 24 L CA 3.592 58.612 54.840 0.300 0.000 0.749 24 L CB -0.372 41.815 42.059 0.213 0.000 0.893 24 L HN -0.081 8.257 8.230 0.181 0.000 0.432 25 K N -0.667 120.000 120.400 0.445 0.000 1.965 25 K HA -0.421 4.070 4.320 0.285 0.000 0.214 25 K C 1.877 178.575 176.600 0.163 0.000 1.046 25 K CA 3.673 60.161 56.287 0.335 0.000 0.944 25 K CB -0.209 32.459 32.500 0.279 0.000 0.726 25 K HN 0.266 8.732 8.250 0.359 0.000 0.441 26 K N -1.561 118.918 120.400 0.131 0.000 2.049 26 K HA -0.474 3.873 4.320 0.045 0.000 0.219 26 K C 2.237 178.883 176.600 0.077 0.000 1.056 26 K CA 3.261 59.595 56.287 0.078 0.000 0.946 26 K CB -0.210 32.335 32.500 0.075 0.000 0.723 26 K HN -0.193 8.144 8.250 0.145 0.000 0.453 27 A N -1.895 121.000 122.820 0.125 0.000 1.851 27 A HA -0.253 4.128 4.320 0.101 0.000 0.216 27 A C 1.881 179.557 177.584 0.153 0.000 1.195 27 A CA 2.959 55.078 52.037 0.136 0.000 0.622 27 A CB -0.878 18.224 19.000 0.170 0.000 0.831 27 A HN -0.435 7.804 8.150 0.147 0.000 0.444 28 Y N -0.130 120.193 120.300 0.038 0.000 2.102 28 Y HA -0.513 4.063 4.550 0.044 0.000 0.280 28 Y C 1.985 177.867 175.900 -0.030 0.000 1.178 28 Y CA 2.417 60.498 58.100 -0.032 0.000 1.146 28 Y CB -0.289 37.987 38.460 -0.307 0.000 0.968 28 Y HN -0.172 8.288 8.280 0.300 0.000 0.504 29 R N -1.922 118.430 120.500 -0.247 0.000 2.082 29 R HA -0.510 3.517 4.340 -0.522 0.000 0.228 29 R C 1.938 178.126 176.300 -0.186 0.000 1.140 29 R CA 3.864 59.777 56.100 -0.311 0.000 0.920 29 R CB -0.401 29.795 30.300 -0.174 0.000 0.828 29 R HN 0.398 8.622 8.270 -0.073 0.002 0.430 30 R N -0.638 119.812 120.500 -0.084 0.000 2.198 30 R HA -0.348 3.948 4.340 -0.075 0.000 0.258 30 R C 2.702 178.982 176.300 -0.035 0.000 1.173 30 R CA 3.004 59.074 56.100 -0.051 0.000 0.991 30 R CB -0.467 29.830 30.300 -0.004 0.000 0.879 30 R HN -0.335 7.902 8.270 -0.054 0.000 0.460 31 L N -2.593 118.644 121.223 0.023 0.000 2.022 31 L HA -0.201 4.254 4.340 0.191 0.000 0.204 31 L C 1.682 178.654 176.870 0.171 0.000 1.076 31 L CA 2.399 57.349 54.840 0.183 0.000 0.749 31 L CB -0.220 42.018 42.059 0.298 0.000 0.903 31 L HN -0.546 7.554 8.230 0.006 0.133 0.439 32 A N -1.281 121.542 122.820 0.005 0.000 1.896 32 A HA -0.460 3.887 4.320 0.045 0.000 0.220 32 A C 1.533 178.989 177.584 -0.214 0.000 1.206 32 A CA 3.269 55.220 52.037 -0.143 0.000 0.647 32 A CB -0.478 18.295 19.000 -0.377 0.000 0.828 32 A HN -0.068 8.009 8.150 -0.121 0.000 0.455 33 L N -5.115 115.971 121.223 -0.229 0.000 2.129 33 L HA -0.283 3.866 4.340 -0.318 0.000 0.212 33 L C 2.812 179.565 176.870 -0.195 0.000 1.087 33 L CA 2.910 57.607 54.840 -0.239 0.000 0.757 33 L CB -0.889 41.040 42.059 -0.216 0.000 0.896 33 L HN -0.214 7.880 8.230 -0.231 -0.002 0.434 34 K N -1.399 118.867 120.400 -0.224 0.000 2.243 34 K HA -0.159 3.978 4.320 -0.304 0.000 0.201 34 K C 0.704 176.991 176.600 -0.522 0.000 1.051 34 K CA 2.190 58.239 56.287 -0.397 0.000 0.970 34 K CB 0.823 32.994 32.500 -0.548 0.000 0.755 34 K HN 0.102 8.100 8.250 -0.173 0.149 0.465 35 F N -4.911 114.992 119.950 -0.079 0.000 2.750 35 F HA 0.088 4.586 4.527 -0.047 0.000 0.297 35 F C -1.218 174.481 175.800 -0.169 0.000 1.138 35 F CA -1.403 56.559 58.000 -0.063 0.000 1.346 35 F CB 0.058 39.078 39.000 0.034 0.000 0.965 35 F HN -0.441 7.723 8.300 -0.035 0.115 0.514 36 H N 2.997 121.928 119.070 -0.232 0.000 2.582 36 H HA 0.228 4.427 4.556 -0.596 0.000 0.345 36 H C -1.054 174.174 175.328 -0.168 0.000 1.104 36 H CA -0.256 55.579 56.048 -0.355 0.000 1.390 36 H CB 3.009 32.551 29.762 -0.367 0.000 1.461 36 H HN -0.853 7.313 8.280 -0.052 0.083 0.551 37 P HA 0.003 4.378 4.420 -0.075 0.000 0.226 37 P C -0.313 176.965 177.300 -0.036 0.000 1.153 37 P CA 1.712 64.724 63.100 -0.147 0.000 0.777 37 P CB 0.546 32.145 31.700 -0.168 0.000 0.794 38 D N -2.282 118.169 120.400 0.086 0.000 2.216 38 D HA -0.059 4.623 4.640 0.070 0.000 0.208 38 D C 1.258 177.609 176.300 0.085 0.000 0.960 38 D CA 2.143 56.228 54.000 0.142 0.000 0.861 38 D CB 0.700 41.647 40.800 0.244 0.000 0.985 38 D HN -0.515 7.901 8.370 0.159 0.049 0.493 39 K N -1.870 118.581 120.400 0.086 0.000 2.099 39 K HA -0.008 4.308 4.320 -0.008 0.000 0.203 39 K C 0.683 177.283 176.600 0.001 0.000 1.047 39 K CA 1.092 57.380 56.287 0.002 0.000 0.963 39 K CB 0.958 33.425 32.500 -0.056 0.000 0.759 39 K HN -0.309 8.052 8.250 0.184 0.000 0.451 40 N N -0.145 118.547 118.700 -0.013 0.000 2.482 40 N HA -0.108 4.609 4.740 -0.039 0.000 0.260 40 N C 0.335 175.847 175.510 0.003 0.000 1.236 40 N CA 0.532 53.558 53.050 -0.040 0.000 0.938 40 N CB 1.071 39.508 38.487 -0.084 0.000 1.128 40 N HN -0.204 8.067 8.380 -0.004 0.106 0.448 41 H N 0.191 119.253 119.070 -0.013 0.000 2.506 41 H HA 0.072 4.625 4.556 -0.004 0.000 0.289 41 H C -0.877 174.454 175.328 0.005 0.000 1.009 41 H CA 0.189 56.234 56.048 -0.005 0.000 1.303 41 H CB 0.787 30.544 29.762 -0.008 0.000 1.453 41 H HN 0.130 8.345 8.280 -0.107 0.000 0.526 42 A N 1.882 124.239 122.820 -0.771 0.000 2.327 42 A HA 0.374 4.582 4.320 -0.186 0.000 0.283 42 A C -1.397 176.090 177.584 -0.161 0.000 1.127 42 A CA -2.783 48.998 52.037 -0.426 0.000 0.810 42 A CB 0.039 18.722 19.000 -0.527 0.000 1.066 42 A HN -0.100 7.640 8.150 -1.089 -0.243 0.492 43 P HA -0.054 4.364 4.420 -0.005 0.000 0.215 43 P C 1.555 178.861 177.300 0.010 0.000 1.157 43 P CA 1.755 64.849 63.100 -0.011 0.000 0.859 43 P CB 0.259 31.962 31.700 0.004 0.000 0.786 44 G N -1.845 106.957 108.800 0.004 0.000 2.656 44 G HA2 -0.327 3.815 3.960 0.027 0.000 0.223 44 G HA3 -0.327 3.648 3.960 0.024 0.000 0.223 44 G C 1.159 176.105 174.900 0.077 0.000 1.130 44 G CA 2.153 47.271 45.100 0.029 0.000 0.758 44 G HN 0.347 8.631 8.290 -0.011 0.000 0.608 45 A N 0.416 123.302 122.820 0.109 0.000 1.872 45 A HA -0.161 4.426 4.320 0.445 0.000 0.214 45 A C 1.958 179.732 177.584 0.316 0.000 1.187 45 A CA 2.936 55.164 52.037 0.317 0.000 0.614 45 A CB -0.859 18.271 19.000 0.217 0.000 0.826 45 A HN -0.480 7.677 8.150 0.034 0.012 0.442 46 T N 1.783 116.435 114.554 0.165 0.000 2.635 46 T HA -0.446 4.305 4.350 0.192 -0.286 0.267 46 T C 2.477 177.268 174.700 0.151 0.000 1.040 46 T CA 4.379 66.568 62.100 0.149 0.000 1.156 46 T CB -0.236 68.669 68.868 0.061 0.000 0.863 46 T HN -0.792 7.440 8.240 0.091 0.063 0.430 47 E N 0.142 120.391 120.200 0.081 0.000 2.169 47 E HA -0.434 3.939 4.350 0.038 0.000 0.202 47 E C 2.177 178.786 176.600 0.015 0.000 1.016 47 E CA 2.629 59.053 56.400 0.040 0.000 0.817 47 E CB -0.255 29.457 29.700 0.019 0.000 0.736 47 E HN -0.098 8.302 8.360 0.067 0.000 0.462 48 A N -1.435 121.376 122.820 -0.016 0.000 1.877 48 A HA -0.205 4.037 4.320 -0.130 0.000 0.216 48 A C 1.737 179.283 177.584 -0.064 0.000 1.186 48 A CA 2.655 54.603 52.037 -0.148 0.000 0.620 48 A CB -0.789 17.927 19.000 -0.473 0.000 0.822 48 A HN -0.467 7.575 8.150 0.018 0.119 0.443 49 F N -0.021 119.865 119.950 -0.106 0.000 2.082 49 F HA -0.568 3.968 4.527 0.015 0.000 0.298 49 F C 1.424 177.232 175.800 0.013 0.000 1.091 49 F CA 2.497 60.495 58.000 -0.003 0.000 1.230 49 F CB -0.589 38.434 39.000 0.038 0.000 0.983 49 F HN -0.259 8.086 8.300 0.214 0.083 0.485 50 K N -2.411 117.888 120.400 -0.168 0.000 2.059 50 K HA -0.544 3.513 4.320 -0.440 0.000 0.212 50 K C 2.015 178.490 176.600 -0.208 0.000 1.050 50 K CA 3.668 59.796 56.287 -0.264 0.000 0.927 50 K CB -0.596 31.829 32.500 -0.124 0.000 0.714 50 K HN -0.388 7.869 8.250 0.014 0.002 0.447 51 A N -1.165 121.581 122.820 -0.123 0.000 1.845 51 A HA -0.261 4.007 4.320 -0.087 0.000 0.215 51 A C 1.815 179.351 177.584 -0.081 0.000 1.195 51 A CA 2.888 54.871 52.037 -0.091 0.000 0.616 51 A CB -0.823 18.136 19.000 -0.068 0.000 0.832 51 A HN -0.269 7.734 8.150 -0.099 0.087 0.443 52 I N -1.499 119.050 120.570 -0.035 0.000 2.093 52 I HA -0.693 3.512 4.170 0.057 0.000 0.239 52 I C 2.338 178.462 176.117 0.011 0.000 1.026 52 I CA 3.602 64.947 61.300 0.074 0.000 1.295 52 I CB -0.836 37.322 38.000 0.264 0.000 1.007 52 I HN -0.509 7.669 8.210 -0.054 0.000 0.401 53 G N -2.395 106.400 108.800 -0.008 0.000 2.553 53 G HA2 -0.466 3.151 3.960 -0.572 0.000 0.218 53 G HA3 -0.466 3.363 3.960 -0.219 0.000 0.218 53 G C 0.952 175.682 174.900 -0.284 0.000 1.195 53 G CA 2.315 47.278 45.100 -0.228 0.000 0.779 53 G HN -0.238 8.038 8.290 -0.024 0.000 0.577 54 T N 3.683 118.093 114.554 -0.241 0.000 2.684 54 T HA -0.587 3.608 4.350 -0.257 0.000 0.267 54 T C 1.907 176.349 174.700 -0.430 0.000 1.032 54 T CA 4.545 66.484 62.100 -0.269 0.000 1.155 54 T CB -0.055 68.701 68.868 -0.187 0.000 0.857 54 T HN -0.543 7.565 8.240 -0.219 0.000 0.457 55 A N 0.209 122.795 122.820 -0.389 0.000 1.872 55 A HA -0.189 3.429 4.320 -1.169 0.000 0.214 55 A C 1.255 178.496 177.584 -0.572 0.000 1.187 55 A CA 2.654 54.345 52.037 -0.576 0.000 0.614 55 A CB -0.916 17.986 19.000 -0.164 0.000 0.826 55 A HN -0.577 7.324 8.150 -0.241 0.104 0.442 56 Y N 0.412 120.377 120.300 -0.559 0.000 2.097 56 Y HA -0.572 3.708 4.550 -0.449 0.000 0.282 56 Y C 1.401 177.000 175.900 -0.501 0.000 1.152 56 Y CA 3.384 61.131 58.100 -0.589 0.000 1.136 56 Y CB -0.053 37.760 38.460 -1.077 0.000 0.975 56 Y HN -0.328 7.701 8.280 -0.304 0.068 0.498 57 A N -3.530 119.034 122.820 -0.427 0.000 2.042 57 A HA -0.337 3.771 4.320 -0.353 0.000 0.222 57 A C 1.438 178.751 177.584 -0.453 0.000 1.167 57 A CA 2.721 54.528 52.037 -0.383 0.000 0.649 57 A CB -0.988 17.863 19.000 -0.248 0.000 0.809 57 A HN 0.392 8.246 8.150 -0.314 0.108 0.457 58 V N -1.226 118.352 119.914 -0.560 0.000 2.249 58 V HA -0.441 3.440 4.120 -0.399 0.000 0.239 58 V C 1.808 177.622 176.094 -0.466 0.000 1.038 58 V CA 4.508 66.481 62.300 -0.545 0.000 1.005 58 V CB 0.380 31.676 31.823 -0.879 0.000 0.646 58 V HN -0.802 6.855 8.190 -0.632 0.154 0.455 59 L N -3.126 117.768 121.223 -0.549 0.000 2.189 59 L HA -0.372 3.796 4.340 -0.286 0.000 0.214 59 L C 1.516 178.172 176.870 -0.358 0.000 1.097 59 L CA 2.679 57.276 54.840 -0.405 0.000 0.764 59 L CB -1.174 40.614 42.059 -0.452 0.000 0.900 59 L HN -0.478 7.341 8.230 -0.684 0.000 0.436 60 S N -4.151 111.212 115.700 -0.561 0.000 2.402 60 S HA -0.270 3.912 4.470 -0.480 0.000 0.229 60 S C 0.554 174.980 174.600 -0.290 0.000 1.021 60 S CA 1.966 59.833 58.200 -0.555 0.000 0.974 60 S CB 0.566 63.220 63.200 -0.910 0.000 0.800 60 S HN 0.001 7.855 8.310 -0.688 0.043 0.484 61 N N 3.176 121.726 118.700 -0.251 0.000 2.509 61 N HA 0.387 5.053 4.740 -0.122 0.000 0.287 61 N C -1.313 174.143 175.510 -0.091 0.000 1.121 61 N CA -2.349 50.613 53.050 -0.147 0.000 0.977 61 N CB 0.289 38.693 38.487 -0.138 0.000 1.167 61 N HN -0.125 7.926 8.380 -0.311 0.142 0.476 62 P HA -0.103 4.315 4.420 -0.003 0.000 0.217 62 P C 1.276 178.579 177.300 0.006 0.000 1.151 62 P CA 2.546 65.638 63.100 -0.013 0.000 0.828 62 P CB 0.604 32.300 31.700 -0.007 0.000 0.788 63 E N -0.767 119.430 120.200 -0.005 0.000 2.112 63 E HA -0.224 4.144 4.350 0.030 0.000 0.190 63 E C 2.085 178.697 176.600 0.021 0.000 0.979 63 E CA 3.400 59.807 56.400 0.012 0.000 0.814 63 E CB -0.287 29.412 29.700 -0.002 0.000 0.762 63 E HN 0.535 8.881 8.360 -0.022 0.000 0.460 64 K N -3.109 117.280 120.400 -0.017 0.000 2.217 64 K HA -0.195 4.132 4.320 0.011 0.000 0.202 64 K C 2.225 178.841 176.600 0.026 0.000 1.051 64 K CA 2.619 58.891 56.287 -0.024 0.000 0.952 64 K CB -0.226 32.200 32.500 -0.123 0.000 0.736 64 K HN 0.163 8.386 8.250 -0.045 0.000 0.453 65 R N 0.117 120.628 120.500 0.018 0.000 2.048 65 R HA -0.273 4.123 4.340 0.093 0.000 0.224 65 R C 1.036 177.448 176.300 0.187 0.000 1.163 65 R CA 3.569 59.721 56.100 0.087 0.000 0.956 65 R CB 0.123 30.444 30.300 0.034 0.000 0.849 65 R HN 0.010 8.245 8.270 -0.012 0.028 0.435 66 K N -0.836 119.641 120.400 0.128 0.000 2.127 66 K HA -0.405 3.991 4.320 0.127 0.000 0.208 66 K C 2.439 179.138 176.600 0.166 0.000 1.047 66 K CA 3.059 59.422 56.287 0.128 0.000 0.927 66 K CB -1.137 31.416 32.500 0.089 0.000 0.716 66 K HN -0.224 8.078 8.250 0.086 0.000 0.450 67 Q N -1.703 118.210 119.800 0.188 0.000 2.172 67 Q HA -0.317 4.212 4.340 0.316 0.000 0.200 67 Q C 2.106 178.286 176.000 0.299 0.000 0.964 67 Q CA 2.583 58.536 55.803 0.250 0.000 0.855 67 Q CB -0.287 28.555 28.738 0.173 0.000 0.918 67 Q HN -0.376 7.972 8.270 0.151 0.012 0.444 68 Y N 1.079 121.475 120.300 0.159 0.000 2.286 68 Y HA -0.305 4.346 4.550 0.168 0.000 0.293 68 Y C 1.508 177.501 175.900 0.155 0.000 1.124 68 Y CA 3.223 61.423 58.100 0.168 0.000 1.178 68 Y CB 0.265 38.847 38.460 0.204 0.000 1.010 68 Y HN -0.380 7.973 8.280 0.350 0.137 0.536 69 D N -1.148 119.346 120.400 0.157 0.000 2.137 69 D HA -0.207 4.432 4.640 -0.002 0.000 0.202 69 D C 2.352 178.616 176.300 -0.059 0.000 0.970 69 D CA 3.473 57.509 54.000 0.060 0.000 0.837 69 D CB -0.134 40.763 40.800 0.162 0.000 0.981 69 D HN 0.136 8.670 8.370 0.273 0.000 0.475 70 Q N -1.382 118.397 119.800 -0.035 0.000 1.990 70 Q HA -0.243 3.952 4.340 -0.242 0.000 0.200 70 Q C 2.106 177.864 176.000 -0.404 0.000 0.980 70 Q CA 2.793 58.459 55.803 -0.228 0.000 0.832 70 Q CB 0.470 29.089 28.738 -0.198 0.000 0.897 70 Q HN -0.243 8.065 8.270 0.064 0.000 0.427 71 F N -4.282 115.636 119.950 -0.054 0.000 2.389 71 F HA 0.115 4.603 4.527 -0.066 0.000 0.275 71 F C 0.576 176.293 175.800 -0.138 0.000 1.009 71 F CA 0.894 58.853 58.000 -0.069 0.000 1.187 71 F CB 1.539 40.521 39.000 -0.030 0.000 1.139 71 F HN -0.489 7.973 8.300 0.270 0.000 0.613 72 G N -2.322 106.527 108.800 0.083 0.000 2.515 72 G HA2 -0.159 3.617 3.960 -0.402 0.000 0.686 72 G HA3 -0.159 3.618 3.960 -0.305 0.000 0.686 72 G C -0.294 174.635 174.900 0.048 0.000 1.274 72 G CA -0.596 44.406 45.100 -0.164 0.000 0.874 72 G HN -0.625 7.808 8.290 0.238 0.000 0.631 73 S N 1.123 116.893 115.700 0.117 0.000 2.393 73 S HA -0.328 4.273 4.470 0.218 0.000 0.235 73 S C 1.212 175.849 174.600 0.062 0.000 1.061 73 S CA 1.961 60.244 58.200 0.138 0.000 1.129 73 S CB 0.375 63.617 63.200 0.070 0.000 1.011 73 S HN 0.224 8.602 8.310 0.114 0.000 0.436 74 G N 0.294 109.106 108.800 0.019 0.000 2.548 74 G HA2 -0.163 3.803 3.960 0.009 0.000 0.208 74 G HA3 -0.163 3.810 3.960 0.021 0.000 0.208 74 G C -2.262 172.643 174.900 0.007 0.000 1.308 74 G CA -0.760 44.349 45.100 0.014 0.000 0.924 74 G HN -0.193 8.092 8.290 -0.009 0.000 0.540 75 P HA -0.006 4.415 4.420 0.001 0.000 0.239 75 P C -0.469 176.834 177.300 0.006 0.000 1.184 75 P CA -0.162 62.940 63.100 0.003 0.000 0.760 75 P CB 0.003 31.704 31.700 0.002 0.000 0.884 76 S N 0.925 116.632 115.700 0.011 0.000 2.626 76 S HA -0.193 4.283 4.470 0.009 0.000 0.303 76 S C 0.059 174.667 174.600 0.013 0.000 1.256 76 S CA 1.399 59.608 58.200 0.014 0.000 1.069 76 S CB 0.611 63.828 63.200 0.028 0.000 0.807 76 S HN 0.088 8.303 8.310 0.014 0.103 0.500 77 S N 4.993 120.698 115.700 0.009 0.000 2.648 77 S HA 0.249 4.724 4.470 0.008 0.000 0.305 77 S C 0.414 175.018 174.600 0.006 0.000 1.094 77 S CA -0.812 57.392 58.200 0.007 0.000 0.983 77 S CB 1.529 64.731 63.200 0.003 0.000 1.101 77 S HN 0.183 8.497 8.310 0.007 0.000 0.514 78 G N 0.000 108.803 108.800 0.005 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 78 G CA 0.000 45.102 45.100 0.003 0.000 0.502 78 G HN 0.000 8.293 8.290 0.005 0.000 0.925