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 2cre_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLLA RALYDNCPDC SDELAFSRGD ILTILEQHVP ESEGWWKCLL DATA SEQUENCE HGRQGLAPAN RLQILSGPSS G 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 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.902 174.900 0.003 0.000 0.000 1 G CA 0.000 45.101 45.100 0.001 0.000 0.000 2 S N 1.235 116.938 115.700 0.005 0.000 2.921 2 S HA 0.138 4.614 4.470 0.009 0.000 0.244 2 S C -0.571 174.034 174.600 0.009 0.000 1.291 2 S CA -0.585 57.620 58.200 0.008 0.000 1.010 2 S CB -0.150 63.056 63.200 0.010 0.000 1.255 2 S HN -0.009 8.304 8.310 0.004 0.000 0.492 3 S N 5.162 120.867 115.700 0.007 0.000 2.474 3 S HA -0.058 4.415 4.470 0.005 0.000 0.276 3 S C -0.065 174.545 174.600 0.017 0.000 1.227 3 S CA 0.138 58.342 58.200 0.007 0.000 1.050 3 S CB 0.215 63.415 63.200 0.000 0.000 0.939 3 S HN 0.023 8.337 8.310 0.006 0.000 0.490 4 G N 4.065 112.877 108.800 0.020 0.000 2.368 4 G HA2 -0.036 3.950 3.960 0.044 0.000 0.303 4 G HA3 -0.036 3.956 3.960 0.054 0.000 0.303 4 G C -1.666 173.253 174.900 0.032 0.000 1.590 4 G CA 0.276 45.400 45.100 0.039 0.000 0.938 4 G HN 0.075 8.372 8.290 0.012 0.000 0.675 5 S N -0.985 114.738 115.700 0.039 0.000 3.549 5 S HA -0.496 4.116 4.470 0.023 -0.127 0.366 5 S C 0.487 175.091 174.600 0.006 0.000 1.012 5 S CA 0.455 58.669 58.200 0.023 0.000 1.141 5 S CB -0.400 62.815 63.200 0.026 0.000 0.910 5 S HN 0.368 8.713 8.310 0.058 0.000 0.471 6 S N 0.263 115.961 115.700 -0.004 0.000 2.345 6 S HA -0.132 4.332 4.470 -0.009 0.000 0.220 6 S C 0.278 174.864 174.600 -0.023 0.000 1.031 6 S CA 2.112 60.303 58.200 -0.015 0.000 0.996 6 S CB 0.681 63.867 63.200 -0.023 0.000 0.882 6 S HN -0.109 8.192 8.310 -0.002 0.008 0.445 7 G N -0.387 108.391 108.800 -0.037 0.000 2.607 7 G HA2 -0.259 3.972 3.960 -0.046 0.000 0.613 7 G HA3 -0.259 3.681 3.960 -0.032 0.000 0.613 7 G C -1.613 173.247 174.900 -0.067 0.000 1.099 7 G CA -0.379 44.694 45.100 -0.045 0.000 1.280 7 G HN -0.537 7.727 8.290 -0.044 0.000 0.573 8 L N 1.567 122.728 121.223 -0.104 0.000 2.376 8 L HA 0.656 4.936 4.340 -0.102 0.000 0.267 8 L C -1.437 175.354 176.870 -0.132 0.000 1.035 8 L CA -1.834 52.928 54.840 -0.130 0.000 0.800 8 L CB 3.010 44.954 42.059 -0.192 0.000 1.290 8 L HN 0.548 8.629 8.230 -0.118 0.079 0.462 9 L N -3.577 117.567 121.223 -0.133 0.000 2.362 9 L HA 0.576 5.014 4.340 -0.108 -0.163 0.275 9 L C -1.457 175.328 176.870 -0.142 0.000 0.998 9 L CA -1.133 53.637 54.840 -0.116 0.000 0.820 9 L CB 2.534 44.546 42.059 -0.078 0.000 1.270 9 L HN 0.293 8.444 8.230 -0.132 0.000 0.415 10 A N 1.426 124.162 122.820 -0.140 0.000 2.423 10 A HA 0.724 5.084 4.320 -0.127 -0.117 0.304 10 A C -2.518 175.001 177.584 -0.108 0.000 1.104 10 A CA -1.945 50.012 52.037 -0.132 0.000 0.757 10 A CB 4.056 22.966 19.000 -0.150 0.000 1.313 10 A HN 0.964 9.039 8.150 -0.125 0.000 0.423 11 R N -0.055 120.393 120.500 -0.086 0.000 2.674 11 R HA 0.413 4.693 4.340 -0.099 0.000 0.266 11 R C -1.135 175.090 176.300 -0.124 0.000 1.016 11 R CA -1.693 54.351 56.100 -0.094 0.000 1.062 11 R CB 3.261 33.519 30.300 -0.070 0.000 1.142 11 R HN -0.142 8.090 8.270 -0.063 0.000 0.517 12 A N 2.515 125.257 122.820 -0.129 0.000 2.394 12 A HA 0.523 4.757 4.320 -0.143 0.000 0.333 12 A C -0.341 177.189 177.584 -0.090 0.000 1.397 12 A CA -1.458 50.513 52.037 -0.110 0.000 0.884 12 A CB 0.308 19.268 19.000 -0.066 0.000 1.147 12 A HN 0.344 8.433 8.150 -0.101 0.000 0.505 13 L N 2.549 123.675 121.223 -0.163 0.000 2.362 13 L HA -0.190 3.861 4.340 -0.482 0.000 0.219 13 L C -0.809 175.427 176.870 -1.056 0.000 1.134 13 L CA 2.301 56.784 54.840 -0.594 0.000 0.807 13 L CB 0.155 41.843 42.059 -0.617 0.000 0.927 13 L HN -0.321 7.872 8.230 -0.062 0.000 0.447 14 Y N -6.396 113.983 120.300 0.131 0.000 2.521 14 Y HA 0.015 4.620 4.550 0.093 0.000 0.328 14 Y C -1.840 174.185 175.900 0.209 0.000 1.151 14 Y CA -2.120 56.056 58.100 0.127 0.000 1.054 14 Y CB 2.667 41.173 38.460 0.078 0.000 1.338 14 Y HN -0.847 7.474 8.280 0.152 0.050 0.453 15 D N -0.167 120.384 120.400 0.252 0.000 2.423 15 D HA -0.272 4.574 4.640 0.193 -0.090 0.238 15 D C -1.222 175.022 176.300 -0.093 0.000 1.142 15 D CA 0.243 54.307 54.000 0.106 0.000 0.884 15 D CB 0.675 41.501 40.800 0.042 0.000 1.199 15 D HN -0.191 8.310 8.370 0.219 0.000 0.438 16 N N 0.568 118.941 118.700 -0.544 0.000 2.342 16 N HA 0.138 4.694 4.740 -0.307 0.000 0.293 16 N C -1.146 174.129 175.510 -0.390 0.000 1.026 16 N CA -0.580 52.095 53.050 -0.625 0.000 0.857 16 N CB 2.658 40.315 38.487 -1.382 0.000 1.256 16 N HN 0.511 8.355 8.380 -0.699 0.115 0.484 17 C N 5.333 124.514 119.300 -0.198 0.000 2.439 17 C HA 0.471 4.850 4.460 -0.134 0.000 0.298 17 C C -2.047 172.899 174.990 -0.074 0.000 1.094 17 C CA -4.395 54.551 59.018 -0.120 0.000 1.609 17 C CB -0.910 26.786 27.740 -0.073 0.000 1.723 17 C HN 0.448 8.587 8.230 -0.152 0.000 0.423 18 P HA 0.089 4.510 4.420 0.000 0.000 0.271 18 P C -1.114 176.169 177.300 -0.028 0.000 1.216 18 P CA -0.219 62.864 63.100 -0.029 0.000 0.776 18 P CB 1.245 32.932 31.700 -0.022 0.000 0.881 19 D N 1.789 122.175 120.400 -0.022 0.000 2.327 19 D HA 0.007 4.633 4.640 -0.022 0.000 0.205 19 D C -0.537 175.746 176.300 -0.028 0.000 0.989 19 D CA 0.297 54.283 54.000 -0.023 0.000 0.873 19 D CB 1.214 42.002 40.800 -0.019 0.000 0.955 19 D HN 0.343 8.702 8.370 -0.017 0.000 0.515 20 C N -1.813 117.464 119.300 -0.038 0.000 2.822 20 C HA 0.253 4.693 4.460 -0.033 0.000 0.341 20 C C 0.683 175.649 174.990 -0.039 0.000 1.301 20 C CA -1.493 57.500 59.018 -0.042 0.000 1.706 20 C CB 2.339 30.043 27.740 -0.059 0.000 2.178 20 C HN -0.599 7.606 8.230 -0.042 0.000 0.481 21 S N 0.892 116.571 115.700 -0.034 0.000 2.383 21 S HA -0.210 4.254 4.470 -0.010 0.000 0.227 21 S C 0.339 174.919 174.600 -0.032 0.000 1.026 21 S CA 2.143 60.330 58.200 -0.022 0.000 0.981 21 S CB 0.200 63.391 63.200 -0.016 0.000 0.818 21 S HN 0.333 8.622 8.310 -0.034 0.000 0.472 22 D N -0.579 119.782 120.400 -0.065 0.000 2.192 22 D HA -0.369 4.225 4.640 -0.077 0.000 0.189 22 D C 0.908 177.149 176.300 -0.099 0.000 1.007 22 D CA 3.134 57.073 54.000 -0.101 0.000 0.859 22 D CB -0.115 40.585 40.800 -0.167 0.000 0.936 22 D HN 0.339 8.669 8.370 -0.067 0.000 0.447 23 E N -2.148 117.988 120.200 -0.108 0.000 2.371 23 E HA -0.085 4.406 4.350 -0.032 -0.160 0.257 23 E C -0.103 176.541 176.600 0.072 0.000 1.134 23 E CA -0.008 56.374 56.400 -0.030 0.000 0.919 23 E CB 1.017 30.701 29.700 -0.026 0.000 1.025 23 E HN -0.631 7.663 8.360 -0.117 -0.004 0.438 24 L N 0.640 121.976 121.223 0.189 0.000 2.334 24 L HA 0.274 4.697 4.340 0.139 0.000 0.275 24 L C -1.402 175.540 176.870 0.120 0.000 1.036 24 L CA -1.346 53.620 54.840 0.210 0.000 0.807 24 L CB 2.469 44.737 42.059 0.349 0.000 1.231 24 L HN 0.360 8.768 8.230 0.297 0.000 0.438 25 A N 3.818 126.675 122.820 0.062 0.000 2.322 25 A HA 0.227 4.399 4.320 -0.247 0.000 0.327 25 A C -1.241 176.336 177.584 -0.013 0.000 1.394 25 A CA -1.199 50.789 52.037 -0.082 0.000 0.921 25 A CB 0.088 19.055 19.000 -0.055 0.000 1.153 25 A HN 0.220 8.427 8.150 0.096 0.000 0.523 26 F N 0.252 120.217 119.950 0.026 0.000 2.631 26 F HA 0.375 4.882 4.527 -0.033 0.000 0.328 26 F C -2.044 173.762 175.800 0.009 0.000 1.067 26 F CA -2.419 55.584 58.000 0.005 0.000 0.969 26 F CB 2.333 41.352 39.000 0.030 0.000 1.332 26 F HN -0.435 7.297 8.300 -0.946 0.000 0.490 27 S N 0.848 116.702 115.700 0.257 0.000 2.542 27 S HA 0.231 4.770 4.470 0.115 0.000 0.293 27 S C -1.114 173.598 174.600 0.187 0.000 1.089 27 S CA -1.027 57.266 58.200 0.155 0.000 0.961 27 S CB 3.212 66.448 63.200 0.059 0.000 1.062 27 S HN -0.198 8.511 8.310 0.265 -0.240 0.483 28 R N 2.455 123.041 120.500 0.142 0.000 2.598 28 R HA -0.448 4.115 4.340 0.088 -0.169 0.266 28 R C 1.845 178.171 176.300 0.044 0.000 0.977 28 R CA 1.380 57.529 56.100 0.081 0.000 1.097 28 R CB -0.019 30.305 30.300 0.039 0.000 0.911 28 R HN 0.178 8.523 8.270 0.126 0.000 0.419 29 G N 5.297 114.100 108.800 0.004 0.000 2.272 29 G HA2 -0.429 3.517 3.960 -0.024 0.000 0.280 29 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.280 29 G C -1.821 173.085 174.900 0.010 0.000 1.067 29 G CA 0.153 45.250 45.100 -0.005 0.000 0.902 29 G HN 0.252 8.529 8.290 -0.022 0.000 0.500 30 D N -0.449 119.957 120.400 0.009 0.000 2.629 30 D HA 0.226 4.878 4.640 0.020 0.000 0.250 30 D C -1.135 175.144 176.300 -0.035 0.000 1.126 30 D CA -0.942 53.065 54.000 0.012 0.000 0.852 30 D CB 2.710 43.547 40.800 0.063 0.000 1.335 30 D HN -0.468 7.902 8.370 -0.001 0.000 0.518 31 I N 2.548 123.106 120.570 -0.020 0.000 2.308 31 I HA 0.018 4.290 4.170 -0.065 -0.142 0.293 31 I C -0.684 175.409 176.117 -0.039 0.000 1.078 31 I CA -1.668 59.609 61.300 -0.040 0.000 1.292 31 I CB -0.968 37.019 38.000 -0.023 0.000 1.423 31 I HN 0.306 8.518 8.210 0.004 0.000 0.493 32 L N 8.619 129.791 121.223 -0.085 0.000 2.312 32 L HA 0.222 4.549 4.340 -0.022 0.000 0.281 32 L C -0.342 176.495 176.870 -0.055 0.000 1.070 32 L CA -1.717 53.081 54.840 -0.070 0.000 0.805 32 L CB 0.919 42.889 42.059 -0.147 0.000 1.174 32 L HN 0.551 8.708 8.230 -0.121 0.000 0.434 33 T N 7.004 121.545 114.554 -0.022 0.000 2.863 33 T HA 0.160 4.579 4.350 -0.050 -0.098 0.299 33 T C -0.134 174.546 174.700 -0.032 0.000 0.973 33 T CA 0.477 62.560 62.100 -0.029 0.000 0.994 33 T CB -0.564 68.299 68.868 -0.008 0.000 0.961 33 T HN 0.071 8.314 8.240 0.004 0.000 0.552 34 I N 8.798 129.320 120.570 -0.080 0.000 2.577 34 I HA -0.348 3.905 4.170 -0.037 -0.105 0.299 34 I C 0.545 176.622 176.117 -0.067 0.000 1.157 34 I CA 1.057 62.297 61.300 -0.100 0.000 1.418 34 I CB -2.158 35.680 38.000 -0.270 0.000 1.467 34 I HN 0.891 8.962 8.210 -0.110 0.074 0.624 35 L N 6.404 127.620 121.223 -0.011 0.000 1.990 35 L HA -0.321 4.014 4.340 -0.009 0.000 0.213 35 L C -0.098 176.770 176.870 -0.002 0.000 1.072 35 L CA 3.194 58.034 54.840 0.000 0.000 0.755 35 L CB -0.190 41.884 42.059 0.025 0.000 0.889 35 L HN 0.311 8.550 8.230 0.015 0.000 0.432 36 E N -5.642 114.569 120.200 0.018 0.000 2.343 36 E HA 0.232 4.588 4.350 0.011 0.000 0.278 36 E C -0.934 175.713 176.600 0.077 0.000 0.910 36 E CA -0.855 55.566 56.400 0.036 0.000 0.757 36 E CB 2.418 32.150 29.700 0.053 0.000 1.218 36 E HN -0.906 7.478 8.360 0.041 0.000 0.435 37 Q N 1.742 121.592 119.800 0.085 0.000 2.304 37 Q HA -0.136 4.389 4.340 0.309 0.000 0.204 37 Q C 0.505 176.702 176.000 0.327 0.000 0.936 37 Q CA 1.752 57.677 55.803 0.202 0.000 0.878 37 Q CB 0.471 29.254 28.738 0.074 0.000 0.983 37 Q HN 0.458 8.766 8.270 0.062 0.000 0.516 38 H N 1.591 120.742 119.070 0.136 0.000 3.432 38 H HA -0.114 4.522 4.556 0.133 0.000 0.252 38 H C -0.839 174.561 175.328 0.120 0.000 1.397 38 H CA 0.465 56.584 56.048 0.119 0.000 1.549 38 H CB -0.663 29.144 29.762 0.075 0.000 1.699 38 H HN -0.376 8.066 8.280 0.270 0.000 0.523 39 V N 7.413 127.388 119.914 0.101 0.000 2.266 39 V HA 0.370 4.411 4.120 -0.132 0.000 0.271 39 V C -1.188 174.917 176.094 0.019 0.000 1.032 39 V CA -2.916 59.386 62.300 0.003 0.000 0.806 39 V CB 0.433 32.329 31.823 0.122 0.000 1.052 39 V HN -0.112 8.209 8.190 0.240 0.014 0.449 40 P HA 0.031 4.500 4.420 0.081 0.000 0.223 40 P C 0.034 177.338 177.300 0.007 0.000 1.151 40 P CA 0.967 64.074 63.100 0.012 0.000 0.787 40 P CB 0.552 32.249 31.700 -0.005 0.000 0.788 41 E N -2.082 118.105 120.200 -0.022 0.000 2.106 41 E HA -0.087 4.246 4.350 -0.028 0.000 0.192 41 E C -0.177 176.403 176.600 -0.034 0.000 0.984 41 E CA 1.129 57.510 56.400 -0.032 0.000 0.806 41 E CB -0.057 29.611 29.700 -0.052 0.000 0.750 41 E HN 0.388 8.677 8.360 -0.046 0.043 0.458 42 S N -0.681 115.017 115.700 -0.003 0.000 2.605 42 S HA 0.140 4.592 4.470 -0.030 0.000 0.308 42 S C -1.665 173.051 174.600 0.193 0.000 1.113 42 S CA -1.081 57.126 58.200 0.012 0.000 1.049 42 S CB 1.654 64.740 63.200 -0.189 0.000 1.001 42 S HN -0.699 7.625 8.310 0.023 0.000 0.480 43 E N 5.752 126.077 120.200 0.209 0.000 2.217 43 E HA -0.063 4.373 4.350 0.143 0.000 0.279 43 E C 0.529 177.261 176.600 0.220 0.000 1.068 43 E CA -0.155 56.355 56.400 0.183 0.000 0.882 43 E CB -0.294 29.475 29.700 0.115 0.000 1.039 43 E HN 0.316 8.770 8.360 0.157 0.000 0.418 44 G N 3.089 111.932 108.800 0.072 0.000 2.291 44 G HA2 -0.334 3.482 3.960 -0.240 0.000 0.271 44 G HA3 -0.334 3.492 3.960 -0.225 0.000 0.271 44 G C -1.469 173.174 174.900 -0.428 0.000 1.099 44 G CA 0.050 45.037 45.100 -0.188 0.000 0.919 44 G HN 0.328 8.666 8.290 0.080 0.000 0.496 45 W N -2.015 119.136 121.300 -0.249 0.000 3.083 45 W HA 0.543 5.186 4.660 -0.291 -0.158 0.333 45 W C -1.265 175.189 176.519 -0.108 0.000 1.217 45 W CA -0.836 56.385 57.345 -0.207 0.000 1.170 45 W CB 3.613 33.043 29.460 -0.050 0.000 1.437 45 W HN -0.804 7.424 8.180 0.080 0.000 0.557 46 W N 0.202 121.680 121.300 0.297 0.000 2.739 46 W HA 0.277 5.025 4.660 0.146 0.000 0.331 46 W C -0.949 175.676 176.519 0.177 0.000 1.049 46 W CA -2.228 55.220 57.345 0.172 0.000 1.234 46 W CB 3.191 32.701 29.460 0.083 0.000 1.404 46 W HN 0.938 9.332 8.180 0.433 0.046 0.477 47 K N 4.441 125.049 120.400 0.346 0.000 2.250 47 K HA 0.154 4.745 4.320 0.220 -0.139 0.285 47 K C -0.943 175.751 176.600 0.156 0.000 1.097 47 K CA 0.099 56.513 56.287 0.211 0.000 0.913 47 K CB -0.153 32.428 32.500 0.136 0.000 1.179 47 K HN 0.084 8.538 8.250 0.340 0.000 0.462 48 C N 4.017 123.414 119.300 0.161 0.000 2.531 48 C HA 0.772 5.493 4.460 0.068 -0.221 0.369 48 C C -2.059 172.990 174.990 0.098 0.000 1.258 48 C CA -2.169 56.911 59.018 0.104 0.000 1.876 48 C CB 4.098 31.893 27.740 0.092 0.000 2.256 48 C HN 0.548 8.900 8.230 0.202 0.000 0.510 49 L N 0.601 121.869 121.223 0.075 0.000 2.381 49 L HA 0.447 4.842 4.340 0.091 0.000 0.274 49 L C -2.342 174.586 176.870 0.096 0.000 0.988 49 L CA -1.149 53.739 54.840 0.080 0.000 0.824 49 L CB 2.309 44.401 42.059 0.056 0.000 1.263 49 L HN -0.087 8.175 8.230 0.054 0.000 0.410 50 L N 6.087 127.387 121.223 0.128 0.000 2.505 50 L HA 0.290 4.745 4.340 0.192 0.000 0.266 50 L C -1.145 175.876 176.870 0.252 0.000 0.954 50 L CA 0.037 54.987 54.840 0.183 0.000 0.852 50 L CB 3.249 45.403 42.059 0.158 0.000 1.282 50 L HN 0.207 8.512 8.230 0.125 0.000 0.403 51 H N 2.350 121.447 119.070 0.045 0.000 2.594 51 H HA -0.273 4.302 4.556 0.030 0.000 0.316 51 H C -0.407 174.941 175.328 0.035 0.000 1.107 51 H CA 0.202 56.273 56.048 0.038 0.000 1.133 51 H CB -1.099 28.687 29.762 0.041 0.000 1.459 51 H HN 0.486 9.000 8.280 0.389 0.000 0.411 52 G N -4.705 104.166 108.800 0.120 0.000 2.333 52 G HA2 -0.287 3.710 3.960 0.061 0.000 0.296 52 G HA3 -0.287 3.711 3.960 0.062 0.000 0.296 52 G C -0.426 174.524 174.900 0.083 0.000 1.059 52 G CA 0.194 45.341 45.100 0.078 0.000 1.050 52 G HN 0.268 8.612 8.290 0.109 0.011 0.508 53 R N -0.787 119.770 120.500 0.096 0.000 2.084 53 R HA -0.027 4.357 4.340 0.073 0.000 0.209 53 R C 0.012 176.355 176.300 0.071 0.000 1.173 53 R CA 0.085 56.237 56.100 0.086 0.000 1.053 53 R CB 0.778 31.142 30.300 0.107 0.000 0.948 53 R HN -0.539 7.729 8.270 0.107 0.066 0.460 54 Q N -2.909 116.938 119.800 0.078 0.000 2.464 54 Q HA -0.309 4.203 4.340 0.071 -0.129 0.304 54 Q C -1.415 174.626 176.000 0.068 0.000 1.401 54 Q CA 0.600 56.443 55.803 0.066 0.000 0.806 54 Q CB -1.892 26.873 28.738 0.045 0.000 1.134 54 Q HN -0.075 8.249 8.270 0.090 0.000 0.411 55 G N -6.185 102.674 108.800 0.099 0.000 2.600 55 G HA2 0.741 4.826 3.960 0.056 0.000 0.303 55 G HA3 0.741 4.882 3.960 0.104 -0.119 0.303 55 G C -2.385 172.612 174.900 0.162 0.000 1.253 55 G CA -1.427 43.733 45.100 0.100 0.000 0.974 55 G HN -0.677 7.685 8.290 0.121 0.000 0.483 56 L N -1.393 119.921 121.223 0.152 0.000 2.468 56 L HA 0.555 5.175 4.340 0.306 -0.096 0.254 56 L C -0.865 176.338 176.870 0.555 0.000 1.171 56 L CA -0.389 54.629 54.840 0.297 0.000 0.809 56 L CB 1.551 43.693 42.059 0.138 0.000 1.155 56 L HN 0.580 8.728 8.230 0.054 0.115 0.473 57 A N -3.550 119.710 122.820 0.732 0.000 2.520 57 A HA 0.490 5.280 4.320 0.783 0.000 0.298 57 A C -3.139 174.518 177.584 0.122 0.000 1.051 57 A CA -2.380 50.025 52.037 0.613 0.000 0.690 57 A CB 2.238 21.494 19.000 0.427 0.000 1.281 57 A HN 0.412 8.977 8.150 0.691 -0.000 0.402 58 P HA 0.142 3.633 4.420 -1.547 0.000 0.269 58 P C -0.085 176.866 177.300 -0.580 0.000 1.252 58 P CA -0.408 62.162 63.100 -0.884 0.000 0.780 58 P CB -0.193 31.102 31.700 -0.675 0.000 0.829 59 A N 6.056 128.313 122.820 -0.938 0.000 2.131 59 A HA -0.376 3.074 4.320 -1.450 0.000 0.220 59 A C 0.169 177.428 177.584 -0.543 0.000 1.158 59 A CA 2.284 53.567 52.037 -1.257 0.000 0.665 59 A CB -0.363 17.506 19.000 -1.884 0.000 0.795 59 A HN -0.254 7.250 8.150 -1.076 0.000 0.460 60 N N -4.225 114.231 118.700 -0.407 0.000 2.457 60 N HA -0.141 4.498 4.740 -0.167 0.000 0.180 60 N C 0.743 176.218 175.510 -0.058 0.000 1.050 60 N CA 1.805 54.731 53.050 -0.207 0.000 0.906 60 N CB 0.166 38.521 38.487 -0.220 0.000 0.968 60 N HN 0.146 8.148 8.380 -0.519 0.067 0.445 61 R N -3.534 116.951 120.500 -0.025 0.000 2.437 61 R HA 0.203 4.706 4.340 0.271 0.000 0.257 61 R C -1.531 174.855 176.300 0.144 0.000 0.927 61 R CA 0.015 56.217 56.100 0.169 0.000 1.078 61 R CB 1.916 32.367 30.300 0.252 0.000 1.161 61 R HN -0.047 7.971 8.270 -0.129 0.175 0.529 62 L N -1.213 120.074 121.223 0.106 0.000 2.296 62 L HA 0.748 5.343 4.340 0.066 -0.215 0.286 62 L C -0.679 176.352 176.870 0.269 0.000 1.023 62 L CA -2.256 52.701 54.840 0.195 0.000 0.812 62 L CB 0.804 43.124 42.059 0.434 0.000 1.223 62 L HN -0.689 7.431 8.230 0.024 0.124 0.421 63 Q N 4.873 124.747 119.800 0.124 0.000 2.430 63 Q HA 0.175 4.598 4.340 0.138 0.000 0.245 63 Q C -0.843 175.172 176.000 0.024 0.000 1.021 63 Q CA -1.575 54.280 55.803 0.087 0.000 0.867 63 Q CB 1.184 29.936 28.738 0.023 0.000 1.210 63 Q HN -0.051 8.249 8.270 0.050 0.000 0.487 64 I N 7.592 128.171 120.570 0.016 0.000 2.691 64 I HA -0.232 3.813 4.170 -0.210 0.000 0.288 64 I C -0.300 175.771 176.117 -0.078 0.000 1.143 64 I CA -0.594 60.633 61.300 -0.123 0.000 1.364 64 I CB -2.357 35.535 38.000 -0.180 0.000 1.435 64 I HN 0.559 8.843 8.210 0.124 0.000 0.551 65 L N 9.392 130.564 121.223 -0.086 0.000 2.325 65 L HA 0.029 4.343 4.340 -0.045 0.000 0.284 65 L C -0.643 176.187 176.870 -0.066 0.000 1.089 65 L CA -0.216 54.587 54.840 -0.062 0.000 0.836 65 L CB -0.496 41.529 42.059 -0.057 0.000 1.184 65 L HN -0.362 7.804 8.230 -0.107 0.000 0.444 66 S N 4.064 119.734 115.700 -0.050 0.000 2.537 66 S HA 0.175 4.612 4.470 -0.056 0.000 0.301 66 S C 0.291 174.870 174.600 -0.034 0.000 1.092 66 S CA -0.898 57.274 58.200 -0.046 0.000 1.048 66 S CB 2.091 65.266 63.200 -0.041 0.000 1.053 66 S HN 0.091 8.377 8.310 -0.040 0.000 0.501 67 G N 3.176 111.956 108.800 -0.033 0.000 2.467 67 G HA2 0.346 4.291 3.960 -0.025 0.000 0.257 67 G HA3 0.346 4.291 3.960 -0.025 0.000 0.257 67 G C -0.996 173.892 174.900 -0.021 0.000 1.227 67 G CA -1.889 43.196 45.100 -0.026 0.000 0.835 67 G HN 0.158 8.426 8.290 -0.037 0.000 0.556 68 P HA -0.030 4.382 4.420 -0.013 0.000 0.216 68 P C -0.193 177.099 177.300 -0.013 0.000 1.153 68 P CA 0.410 63.502 63.100 -0.013 0.000 0.844 68 P CB 0.509 32.202 31.700 -0.012 0.000 0.787 69 S N 0.277 115.969 115.700 -0.013 0.000 2.516 69 S HA -0.110 4.353 4.470 -0.010 0.000 0.282 69 S C 0.274 174.867 174.600 -0.013 0.000 1.286 69 S CA 0.824 59.017 58.200 -0.012 0.000 1.066 69 S CB 0.075 63.268 63.200 -0.012 0.000 0.884 69 S HN -0.404 7.897 8.310 -0.014 0.000 0.491 70 S N 3.913 119.607 115.700 -0.011 0.000 3.559 70 S HA -0.230 4.234 4.470 -0.010 0.000 0.369 70 S C 0.312 174.904 174.600 -0.013 0.000 0.987 70 S CA 0.621 58.815 58.200 -0.011 0.000 1.187 70 S CB -0.493 62.700 63.200 -0.011 0.000 0.914 70 S HN 0.525 8.829 8.310 -0.010 0.000 0.480 71 G N 0.000 108.792 108.800 -0.013 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.952 3.960 -0.014 0.000 0.000 71 G CA 0.000 45.091 45.100 -0.015 0.000 0.000 71 G HN 0.000 8.281 8.290 -0.011 0.002 0.000