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 1x2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTAQ PNAILEKVFT AITKHPDEKR LEGLSKQLDW DVRSIQRWFR DATA SEQUENCE QRRNQEKPSG PSSG 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 0.244 1 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N 2.201 117.911 115.700 0.017 0.000 2.714 2 S HA -0.103 4.376 4.470 0.014 0.000 0.318 2 S C 0.221 174.828 174.600 0.011 0.000 1.219 2 S CA 0.657 58.866 58.200 0.015 0.000 1.175 2 S CB 0.575 63.785 63.200 0.017 0.000 0.961 2 S HN -0.277 8.045 8.310 0.020 0.000 0.518 3 S N 6.018 121.724 115.700 0.010 0.000 2.461 3 S HA 0.198 4.672 4.470 0.007 0.000 0.322 3 S C -0.566 174.038 174.600 0.007 0.000 1.063 3 S CA -0.154 58.050 58.200 0.008 0.000 1.120 3 S CB 0.150 63.355 63.200 0.007 0.000 0.968 3 S HN 0.182 8.498 8.310 0.010 0.000 0.467 4 G N 5.484 114.288 108.800 0.006 0.000 3.958 4 G HA2 0.086 4.049 3.960 0.005 0.000 0.127 4 G HA3 0.086 4.050 3.960 0.006 0.000 0.127 4 G C -1.209 173.694 174.900 0.005 0.000 1.260 4 G CA 0.573 45.676 45.100 0.006 0.000 1.105 4 G HN 0.439 8.733 8.290 0.006 0.000 0.431 5 S N 2.455 118.158 115.700 0.005 0.000 2.502 5 S HA 0.302 4.774 4.470 0.003 0.000 0.304 5 S C -0.453 174.149 174.600 0.002 0.000 1.097 5 S CA -0.809 57.394 58.200 0.004 0.000 1.045 5 S CB 1.499 64.701 63.200 0.005 0.000 1.019 5 S HN 0.027 8.341 8.310 0.006 0.000 0.481 6 S N 3.146 118.846 115.700 0.000 0.000 2.563 6 S HA -0.138 4.331 4.470 -0.002 0.000 0.294 6 S C 0.480 175.077 174.600 -0.005 0.000 1.279 6 S CA 0.582 58.780 58.200 -0.003 0.000 1.069 6 S CB 0.283 63.480 63.200 -0.004 0.000 0.828 6 S HN 0.173 8.483 8.310 0.000 0.000 0.497 7 G N 2.331 111.126 108.800 -0.008 0.000 3.594 7 G HA2 0.130 4.080 3.960 -0.016 0.000 0.295 7 G HA3 0.130 4.289 3.960 -0.010 -0.205 0.295 7 G C -0.910 173.977 174.900 -0.023 0.000 1.576 7 G CA -0.204 44.888 45.100 -0.014 0.000 0.661 7 G HN 0.562 8.848 8.290 -0.008 0.000 0.452 8 T N -0.222 114.315 114.554 -0.028 0.000 3.033 8 T HA -0.016 4.314 4.350 -0.032 0.000 0.248 8 T C -0.014 174.654 174.700 -0.053 0.000 1.040 8 T CA 0.315 62.395 62.100 -0.035 0.000 1.133 8 T CB 0.650 69.501 68.868 -0.027 0.000 0.895 8 T HN -0.284 7.941 8.240 -0.025 0.000 0.465 9 A N -0.650 122.136 122.820 -0.056 0.000 2.423 9 A HA 0.280 4.546 4.320 -0.089 0.000 0.246 9 A C -0.282 177.245 177.584 -0.096 0.000 1.278 9 A CA -0.213 51.778 52.037 -0.077 0.000 0.903 9 A CB -0.175 18.787 19.000 -0.063 0.000 0.997 9 A HN -0.334 7.790 8.150 -0.044 0.000 0.510 10 Q N -1.134 118.617 119.800 -0.083 0.000 2.474 10 Q HA -0.108 4.197 4.340 -0.058 0.000 0.256 10 Q C 0.064 175.971 176.000 -0.155 0.000 1.048 10 Q CA -1.193 54.562 55.803 -0.081 0.000 0.922 10 Q CB 0.146 28.855 28.738 -0.048 0.000 1.288 10 Q HN -0.307 7.839 8.270 -0.067 0.083 0.484 11 P HA -0.127 3.988 4.420 -0.508 0.000 0.219 11 P C 0.395 177.478 177.300 -0.362 0.000 1.150 11 P CA 2.762 65.683 63.100 -0.299 0.000 0.814 11 P CB 0.458 32.164 31.700 0.010 0.000 0.787 12 N N -1.266 117.328 118.700 -0.176 0.000 2.333 12 N HA -0.084 4.359 4.740 -0.495 0.000 0.183 12 N C 1.781 177.170 175.510 -0.201 0.000 1.030 12 N CA 1.976 54.909 53.050 -0.194 0.000 0.867 12 N CB -0.032 38.518 38.487 0.106 0.000 1.027 12 N HN -0.002 8.337 8.380 -0.068 0.000 0.435 13 A N 0.002 122.763 122.820 -0.097 0.000 1.954 13 A HA -0.275 4.031 4.320 -0.024 0.000 0.222 13 A C 2.031 179.548 177.584 -0.112 0.000 1.199 13 A CA 3.032 55.028 52.037 -0.069 0.000 0.657 13 A CB -0.616 18.355 19.000 -0.049 0.000 0.823 13 A HN 0.309 8.421 8.150 -0.063 0.000 0.463 14 I N -3.423 117.035 120.570 -0.187 0.000 2.193 14 I HA -0.478 3.621 4.170 -0.118 0.000 0.240 14 I C 1.708 177.676 176.117 -0.248 0.000 1.084 14 I CA 3.465 64.650 61.300 -0.192 0.000 1.365 14 I CB 0.103 37.968 38.000 -0.225 0.000 1.064 14 I HN -0.935 7.137 8.210 -0.211 0.011 0.410 15 L N -0.977 119.938 121.223 -0.514 0.000 2.081 15 L HA -0.524 3.470 4.340 -0.578 0.000 0.212 15 L C 2.245 178.844 176.870 -0.452 0.000 1.080 15 L CA 3.091 57.418 54.840 -0.854 0.000 0.754 15 L CB -0.285 40.493 42.059 -2.135 0.000 0.893 15 L HN -0.659 7.167 8.230 -0.578 0.057 0.433 16 E N -2.554 117.518 120.200 -0.212 0.000 2.268 16 E HA -0.348 4.179 4.350 0.294 0.000 0.195 16 E C 1.533 178.250 176.600 0.195 0.000 0.995 16 E CA 2.571 59.051 56.400 0.133 0.000 0.836 16 E CB -0.143 29.634 29.700 0.128 0.000 0.763 16 E HN 0.076 8.255 8.360 -0.280 0.013 0.491 17 K N -0.159 120.294 120.400 0.088 0.000 2.005 17 K HA -0.218 4.166 4.320 0.106 0.000 0.206 17 K C 1.956 178.644 176.600 0.147 0.000 1.044 17 K CA 3.063 59.407 56.287 0.096 0.000 0.942 17 K CB 0.228 32.745 32.500 0.028 0.000 0.727 17 K HN -0.081 7.972 8.250 -0.008 0.192 0.439 18 V N -1.208 118.801 119.914 0.158 0.000 3.186 18 V HA -0.337 3.852 4.120 0.116 0.000 0.270 18 V C 1.938 178.227 176.094 0.324 0.000 1.149 18 V CA 2.305 64.724 62.300 0.198 0.000 1.160 18 V CB -1.490 30.457 31.823 0.206 0.000 0.758 18 V HN -0.405 7.846 8.190 0.102 0.000 0.516 19 F N -0.038 120.082 119.950 0.285 0.000 2.219 19 F HA 0.186 5.136 4.527 0.456 -0.150 0.294 19 F C 0.447 176.360 175.800 0.190 0.000 1.086 19 F CA 2.856 61.078 58.000 0.370 0.000 1.330 19 F CB 1.242 40.513 39.000 0.452 0.000 1.047 19 F HN -0.617 7.769 8.300 0.471 0.196 0.495 20 T N -1.778 112.860 114.554 0.139 0.000 3.056 20 T HA -0.057 4.199 4.350 -0.156 0.000 0.243 20 T C 1.529 176.239 174.700 0.017 0.000 0.995 20 T CA 1.379 63.481 62.100 0.003 0.000 1.091 20 T CB 0.928 69.859 68.868 0.105 0.000 0.990 20 T HN -0.606 7.807 8.240 0.288 0.000 0.464 21 A N 1.722 124.578 122.820 0.061 0.000 2.125 21 A HA -0.152 4.185 4.320 0.027 0.000 0.219 21 A C 0.332 177.928 177.584 0.020 0.000 1.156 21 A CA 2.185 54.245 52.037 0.038 0.000 0.671 21 A CB -0.114 18.913 19.000 0.045 0.000 0.794 21 A HN 0.408 8.535 8.150 0.105 0.086 0.459 22 I N -6.546 114.035 120.570 0.019 0.000 3.674 22 I HA 0.272 4.440 4.170 -0.004 0.000 0.248 22 I C 0.202 176.300 176.117 -0.032 0.000 1.134 22 I CA 0.290 61.590 61.300 -0.000 0.000 1.519 22 I CB 2.338 40.346 38.000 0.014 0.000 1.598 22 I HN -0.525 7.650 8.210 0.036 0.056 0.442 23 T N -1.492 113.029 114.554 -0.056 0.000 3.289 23 T HA 0.045 4.319 4.350 -0.126 0.000 0.370 23 T C -0.000 174.573 174.700 -0.211 0.000 1.546 23 T CA -0.703 61.330 62.100 -0.112 0.000 1.144 23 T CB 1.106 69.935 68.868 -0.065 0.000 1.379 23 T HN -0.320 7.908 8.240 -0.020 0.000 0.478 24 K N 5.464 125.635 120.400 -0.382 0.000 2.209 24 K HA -0.193 3.345 4.320 -1.474 -0.102 0.204 24 K C -0.343 176.079 176.600 -0.297 0.000 1.048 24 K CA 2.064 57.919 56.287 -0.719 0.000 0.940 24 K CB 0.167 32.259 32.500 -0.679 0.000 0.729 24 K HN 0.421 8.495 8.250 -0.293 0.000 0.451 25 H N -0.829 118.166 119.070 -0.126 0.000 2.530 25 H HA 0.347 4.860 4.556 -0.072 0.000 0.246 25 H C -2.025 173.200 175.328 -0.171 0.000 1.346 25 H CA -2.682 53.306 56.048 -0.101 0.000 1.424 25 H CB 0.315 30.047 29.762 -0.049 0.000 1.445 25 H HN -0.887 7.358 8.280 -0.001 0.035 0.511 26 P HA 0.072 4.399 4.420 -0.155 0.000 0.271 26 P C -1.579 175.629 177.300 -0.153 0.000 1.218 26 P CA -0.571 62.374 63.100 -0.257 0.000 0.780 26 P CB 0.545 31.936 31.700 -0.514 0.000 0.901 27 D N 1.253 121.601 120.400 -0.086 0.000 2.432 27 D HA 0.017 4.639 4.640 -0.030 0.000 0.258 27 D C 1.006 177.286 176.300 -0.033 0.000 1.146 27 D CA -1.111 52.864 54.000 -0.043 0.000 1.015 27 D CB 0.342 41.126 40.800 -0.026 0.000 1.107 27 D HN -0.133 8.189 8.370 -0.080 0.000 0.529 28 E N 0.270 120.465 120.200 -0.009 0.000 2.033 28 E HA -0.497 3.862 4.350 0.015 0.000 0.199 28 E C 2.168 178.770 176.600 0.003 0.000 1.011 28 E CA 4.349 60.753 56.400 0.006 0.000 0.815 28 E CB -0.419 29.289 29.700 0.013 0.000 0.755 28 E HN 0.383 8.740 8.360 -0.005 0.000 0.451 29 K N -1.771 118.627 120.400 -0.003 0.000 2.107 29 K HA -0.330 3.990 4.320 0.000 0.000 0.211 29 K C 2.718 179.314 176.600 -0.007 0.000 1.049 29 K CA 2.980 59.264 56.287 -0.004 0.000 0.927 29 K CB -0.660 31.836 32.500 -0.007 0.000 0.714 29 K HN 0.001 8.248 8.250 -0.004 0.000 0.452 30 R N -1.155 119.336 120.500 -0.015 0.000 2.061 30 R HA -0.259 4.074 4.340 -0.013 0.000 0.230 30 R C 2.745 179.045 176.300 -0.000 0.000 1.140 30 R CA 2.991 59.081 56.100 -0.017 0.000 0.940 30 R CB -0.133 30.142 30.300 -0.041 0.000 0.839 30 R HN -0.587 7.819 8.270 -0.022 -0.149 0.429 31 L N -1.122 120.105 121.223 0.006 0.000 2.089 31 L HA -0.523 3.873 4.340 0.093 0.000 0.213 31 L C 1.960 178.853 176.870 0.037 0.000 1.079 31 L CA 3.288 58.160 54.840 0.053 0.000 0.758 31 L CB -0.725 41.378 42.059 0.074 0.000 0.891 31 L HN -0.130 8.090 8.230 -0.017 0.000 0.433 32 E N -1.909 118.304 120.200 0.022 0.000 2.097 32 E HA -0.517 3.846 4.350 0.023 0.000 0.196 32 E C 2.814 179.411 176.600 -0.004 0.000 1.000 32 E CA 3.022 59.431 56.400 0.013 0.000 0.804 32 E CB -0.460 29.246 29.700 0.009 0.000 0.740 32 E HN 0.226 8.583 8.360 0.017 0.014 0.454 33 G N -1.585 107.208 108.800 -0.011 0.000 2.418 33 G HA2 -0.221 3.722 3.960 -0.028 0.000 0.217 33 G HA3 -0.221 3.724 3.960 -0.025 0.000 0.217 33 G C 1.634 176.502 174.900 -0.054 0.000 1.158 33 G CA 1.535 46.618 45.100 -0.028 0.000 0.771 33 G HN -0.149 8.030 8.290 -0.005 0.108 0.545 34 L N 2.248 123.438 121.223 -0.055 0.000 2.083 34 L HA -0.328 3.920 4.340 -0.153 0.000 0.209 34 L C 2.033 178.799 176.870 -0.173 0.000 1.083 34 L CA 2.089 56.855 54.840 -0.124 0.000 0.752 34 L CB -0.319 41.683 42.059 -0.094 0.000 0.899 34 L HN -0.605 7.531 8.230 -0.022 0.081 0.433 35 S N -1.210 114.437 115.700 -0.088 0.000 2.409 35 S HA -0.466 4.064 4.470 -0.055 -0.092 0.237 35 S C 1.001 175.534 174.600 -0.112 0.000 1.060 35 S CA 3.370 61.531 58.200 -0.066 0.000 1.052 35 S CB -0.327 62.875 63.200 0.003 0.000 0.871 35 S HN -0.054 8.220 8.310 -0.039 0.012 0.465 36 K N -0.249 120.088 120.400 -0.105 0.000 1.975 36 K HA -0.300 3.977 4.320 -0.072 0.000 0.210 36 K C 2.256 178.760 176.600 -0.160 0.000 1.041 36 K CA 2.458 58.685 56.287 -0.100 0.000 0.942 36 K CB -0.117 32.340 32.500 -0.072 0.000 0.729 36 K HN -0.763 7.414 8.250 -0.088 0.020 0.439 37 Q N -2.456 117.234 119.800 -0.184 0.000 2.062 37 Q HA -0.304 3.936 4.340 -0.168 0.000 0.209 37 Q C 2.275 178.062 176.000 -0.354 0.000 0.996 37 Q CA 2.681 58.349 55.803 -0.224 0.000 0.859 37 Q CB 0.165 28.771 28.738 -0.220 0.000 0.920 37 Q HN -0.369 7.807 8.270 -0.156 0.000 0.415 38 L N -6.091 114.788 121.223 -0.573 0.000 2.217 38 L HA -0.213 3.517 4.340 -1.018 0.000 0.211 38 L C -0.218 176.048 176.870 -1.007 0.000 1.107 38 L CA 0.925 55.082 54.840 -1.139 0.000 0.783 38 L CB 0.294 41.281 42.059 -1.788 0.000 0.919 38 L HN -0.008 7.822 8.230 -0.496 0.102 0.442 39 D N -5.918 114.205 120.400 -0.462 0.000 3.017 39 D HA -0.354 4.357 4.640 -0.055 -0.104 0.220 39 D C -1.331 175.096 176.300 0.211 0.000 1.141 39 D CA 1.336 55.280 54.000 -0.092 0.000 0.848 39 D CB -1.479 39.328 40.800 0.013 0.000 1.102 39 D HN -0.586 7.330 8.370 -0.390 0.220 0.427 40 W N -5.121 116.174 121.300 -0.008 0.000 2.869 40 W HA 0.345 5.008 4.660 0.005 0.000 0.345 40 W C -1.065 175.462 176.519 0.013 0.000 1.191 40 W CA -2.743 54.604 57.345 0.004 0.000 1.104 40 W CB 1.043 30.506 29.460 0.005 0.000 1.471 40 W HN -0.731 7.325 8.180 -0.167 0.024 0.612 41 D N -0.118 120.451 120.400 0.281 0.000 2.302 41 D HA 0.132 4.851 4.640 0.131 0.000 0.248 41 D C 1.067 177.468 176.300 0.168 0.000 1.094 41 D CA -0.017 54.083 54.000 0.166 0.000 0.897 41 D CB 1.617 42.488 40.800 0.117 0.000 1.200 41 D HN -0.231 8.317 8.370 0.296 0.000 0.429 42 V N 1.463 121.448 119.914 0.119 0.000 2.511 42 V HA -0.480 3.709 4.120 0.116 0.000 0.257 42 V C 1.377 177.551 176.094 0.134 0.000 1.088 42 V CA 4.319 66.687 62.300 0.112 0.000 1.098 42 V CB 0.008 31.877 31.823 0.076 0.000 0.674 42 V HN 0.460 8.707 8.190 0.095 0.000 0.470 43 R N -2.153 118.421 120.500 0.124 0.000 2.100 43 R HA -0.105 4.306 4.340 0.119 0.000 0.220 43 R C 1.922 178.312 176.300 0.150 0.000 1.091 43 R CA 2.869 59.041 56.100 0.120 0.000 0.986 43 R CB -0.473 29.878 30.300 0.085 0.000 0.888 43 R HN -0.038 8.255 8.270 0.112 0.044 0.444 44 S N 1.520 117.320 115.700 0.167 0.000 2.399 44 S HA -0.300 4.230 4.470 0.100 0.000 0.231 44 S C 1.923 176.706 174.600 0.305 0.000 1.022 44 S CA 3.191 61.496 58.200 0.174 0.000 0.983 44 S CB -0.238 63.056 63.200 0.156 0.000 0.803 44 S HN -0.053 8.240 8.310 0.162 0.115 0.480 45 I N 1.200 121.999 120.570 0.382 0.000 2.113 45 I HA -0.544 3.979 4.170 0.589 0.000 0.238 45 I C 1.643 178.044 176.117 0.473 0.000 1.070 45 I CA 3.666 65.234 61.300 0.447 0.000 1.332 45 I CB -0.367 37.829 38.000 0.327 0.000 1.044 45 I HN -0.187 8.196 8.210 0.318 0.017 0.402 46 Q N -1.025 119.011 119.800 0.393 0.000 2.118 46 Q HA -0.491 4.158 4.340 0.515 0.000 0.211 46 Q C 2.388 178.602 176.000 0.356 0.000 0.998 46 Q CA 3.542 59.577 55.803 0.387 0.000 0.872 46 Q CB -0.505 28.370 28.738 0.229 0.000 0.925 46 Q HN -0.510 7.945 8.270 0.308 0.000 0.414 47 R N -1.776 118.879 120.500 0.257 0.000 2.119 47 R HA -0.413 4.003 4.340 0.126 0.000 0.246 47 R C 2.270 178.679 176.300 0.182 0.000 1.146 47 R CA 3.174 59.377 56.100 0.172 0.000 0.962 47 R CB -0.452 29.913 30.300 0.109 0.000 0.863 47 R HN -0.664 7.745 8.270 0.237 0.003 0.442 48 W N -0.125 121.214 121.300 0.065 0.000 2.381 48 W HA -0.287 4.341 4.660 -0.052 0.000 0.301 48 W C 1.693 178.145 176.519 -0.110 0.000 1.205 48 W CA 3.945 61.268 57.345 -0.036 0.000 1.285 48 W CB -0.025 29.424 29.460 -0.019 0.000 1.133 48 W HN 0.200 8.539 8.180 0.457 0.116 0.521 49 F N -1.033 119.204 119.950 0.478 0.000 2.039 49 F HA -0.488 4.228 4.527 0.314 0.000 0.294 49 F C 1.729 177.524 175.800 -0.007 0.000 1.130 49 F CA 4.379 62.553 58.000 0.290 0.000 1.189 49 F CB -0.234 38.967 39.000 0.335 0.000 0.983 49 F HN -1.030 7.592 8.300 0.679 0.085 0.471 50 R N -2.058 118.595 120.500 0.255 0.000 2.140 50 R HA -0.545 3.873 4.340 0.129 0.000 0.250 50 R C 2.225 178.524 176.300 -0.002 0.000 1.150 50 R CA 3.483 59.654 56.100 0.117 0.000 0.966 50 R CB -0.968 29.400 30.300 0.114 0.000 0.869 50 R HN 0.331 8.813 8.270 0.352 0.000 0.445 51 Q N -1.650 118.093 119.800 -0.095 0.000 2.137 51 Q HA -0.161 4.104 4.340 -0.125 0.000 0.198 51 Q C 2.284 178.085 176.000 -0.331 0.000 0.960 51 Q CA 2.285 57.969 55.803 -0.198 0.000 0.847 51 Q CB -0.330 28.264 28.738 -0.240 0.000 0.915 51 Q HN -0.499 7.720 8.270 -0.065 0.012 0.448 52 R N 0.871 121.034 120.500 -0.561 0.000 2.115 52 R HA -0.408 3.429 4.340 -0.838 0.000 0.239 52 R C 2.272 178.326 176.300 -0.409 0.000 1.133 52 R CA 3.074 58.710 56.100 -0.774 0.000 0.935 52 R CB -0.518 29.016 30.300 -1.276 0.000 0.853 52 R HN 0.038 7.771 8.270 -0.576 0.192 0.433 53 R N -3.392 116.996 120.500 -0.187 0.000 2.083 53 R HA -0.372 4.053 4.340 0.141 0.000 0.237 53 R C 1.574 177.872 176.300 -0.004 0.000 1.137 53 R CA 3.519 59.642 56.100 0.038 0.000 0.951 53 R CB -0.384 29.995 30.300 0.131 0.000 0.851 53 R HN -0.445 7.735 8.270 -0.149 0.000 0.434 54 N N -3.083 115.595 118.700 -0.035 0.000 2.037 54 N HA -0.271 4.471 4.740 0.004 0.000 0.196 54 N C 1.861 177.339 175.510 -0.053 0.000 1.034 54 N CA 2.299 55.331 53.050 -0.031 0.000 0.861 54 N CB -0.209 38.252 38.487 -0.044 0.000 1.039 54 N HN -0.761 7.590 8.380 -0.048 0.000 0.427 55 Q N -3.007 116.728 119.800 -0.108 0.000 2.084 55 Q HA -0.191 4.099 4.340 -0.083 0.000 0.202 55 Q C 1.205 177.161 176.000 -0.073 0.000 0.978 55 Q CA 1.260 56.999 55.803 -0.108 0.000 0.844 55 Q CB 0.496 29.131 28.738 -0.171 0.000 0.898 55 Q HN -0.158 8.019 8.270 -0.155 0.000 0.426 56 E N 0.538 120.697 120.200 -0.069 0.000 2.104 56 E HA -0.084 4.256 4.350 -0.017 0.000 0.278 56 E C -0.805 175.810 176.600 0.026 0.000 1.127 56 E CA -0.713 55.681 56.400 -0.010 0.000 0.897 56 E CB -0.400 29.319 29.700 0.032 0.000 1.043 56 E HN -0.466 7.756 8.360 -0.106 0.075 0.410 57 K N 7.548 127.960 120.400 0.020 0.000 2.258 57 K HA 0.015 4.350 4.320 0.025 0.000 0.264 57 K C -0.917 175.709 176.600 0.043 0.000 1.007 57 K CA -1.366 54.937 56.287 0.026 0.000 0.941 57 K CB -0.449 32.060 32.500 0.016 0.000 0.966 57 K HN -0.118 8.137 8.250 0.009 0.000 0.480 58 P HA 0.064 4.519 4.420 0.058 0.000 0.272 58 P C -1.216 176.105 177.300 0.036 0.000 1.230 58 P CA -0.599 62.528 63.100 0.046 0.000 0.788 58 P CB 0.581 32.306 31.700 0.041 0.000 0.949 59 S N 1.027 116.749 115.700 0.036 0.000 2.562 59 S HA 0.095 4.582 4.470 0.027 0.000 0.275 59 S C 0.792 175.405 174.600 0.022 0.000 1.281 59 S CA 0.217 58.434 58.200 0.028 0.000 1.045 59 S CB 0.583 63.800 63.200 0.029 0.000 0.962 59 S HN -0.095 8.239 8.310 0.040 0.000 0.503 60 G N 3.087 111.898 108.800 0.018 0.000 2.663 60 G HA2 -0.100 3.868 3.960 0.013 0.000 0.686 60 G HA3 -0.100 3.868 3.960 0.014 0.000 0.686 60 G C -2.499 172.409 174.900 0.013 0.000 1.246 60 G CA -0.959 44.150 45.100 0.015 0.000 0.795 60 G HN -0.069 8.232 8.290 0.018 0.000 0.627 61 P HA 0.155 4.580 4.420 0.009 0.000 0.272 61 P C -1.083 176.223 177.300 0.009 0.000 1.240 61 P CA -0.821 62.285 63.100 0.009 0.000 0.791 61 P CB 0.834 32.539 31.700 0.008 0.000 0.978 62 S N 2.051 117.756 115.700 0.009 0.000 2.665 62 S HA 0.247 4.722 4.470 0.009 0.000 0.230 62 S C -0.551 174.053 174.600 0.007 0.000 1.326 62 S CA -0.346 57.859 58.200 0.008 0.000 1.055 62 S CB -0.813 62.392 63.200 0.008 0.000 1.178 62 S HN 0.098 8.412 8.310 0.008 0.000 0.489 63 S N 2.812 118.516 115.700 0.006 0.000 2.541 63 S HA 0.187 4.660 4.470 0.005 0.000 0.283 63 S C -0.059 174.544 174.600 0.005 0.000 1.196 63 S CA 0.241 58.444 58.200 0.005 0.000 1.062 63 S CB 0.688 63.891 63.200 0.005 0.000 1.009 63 S HN 0.114 8.428 8.310 0.007 0.000 0.502 64 G N 0.000 108.802 108.800 0.004 0.000 5.446 64 G HA2 0.000 nan 3.960 nan 0.000 0.244 64 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 64 G CA 0.000 45.102 45.100 0.004 0.000 0.502 64 G HN 0.000 8.292 8.290 0.004 0.000 0.925