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 1vg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSRQ APIANAAVLP QSQGRVAASE EQIQKLVAMG FDRTQVEVAL DATA SEQUENCE AAADDDLTVA VEILMSQSGP 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 3.960 3.960 0.001 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.001 0.000 0.000 2 S N 0.570 116.271 115.700 0.001 0.000 2.451 2 S HA 0.349 4.819 4.470 0.001 0.000 0.301 2 S C 0.310 174.910 174.600 0.001 0.000 1.116 2 S CA -0.540 57.660 58.200 0.001 0.000 1.093 2 S CB 1.998 65.199 63.200 0.001 0.000 1.017 2 S HN -0.241 8.069 8.310 0.001 0.000 0.482 3 S N 4.171 119.871 115.700 0.001 0.000 2.478 3 S HA 0.062 4.532 4.470 0.001 0.000 0.222 3 S C 0.874 175.475 174.600 0.001 0.000 1.008 3 S CA 0.182 58.383 58.200 0.001 0.000 0.928 3 S CB 0.339 63.539 63.200 0.001 0.000 0.781 3 S HN 0.368 8.678 8.310 0.001 0.000 0.518 4 G N 1.096 109.896 108.800 0.001 0.000 2.578 4 G HA2 -0.258 3.703 3.960 0.001 0.000 0.275 4 G HA3 -0.258 3.703 3.960 0.001 0.000 0.275 4 G C -1.142 173.758 174.900 0.001 0.000 1.271 4 G CA -0.569 44.532 45.100 0.001 0.000 0.941 4 G HN -0.326 7.938 8.290 0.001 0.026 0.564 5 S N -1.250 114.451 115.700 0.001 0.000 3.066 5 S HA -0.108 4.363 4.470 0.001 0.000 0.845 5 S C -1.525 173.076 174.600 0.001 0.000 0.957 5 S CA 0.558 58.758 58.200 0.001 0.000 1.344 5 S CB 0.191 63.392 63.200 0.002 0.000 0.987 5 S HN -0.107 8.204 8.310 0.001 0.000 0.359 6 S N 1.963 117.664 115.700 0.001 0.000 2.317 6 S HA 0.171 4.641 4.470 0.001 0.000 0.208 6 S C -0.998 173.603 174.600 0.001 0.000 0.849 6 S CA 0.424 58.625 58.200 0.001 0.000 1.042 6 S CB 0.549 63.749 63.200 0.001 0.000 1.316 6 S HN 0.040 8.351 8.310 0.001 0.000 0.386 7 G N 2.664 111.465 108.800 0.001 0.000 2.795 7 G HA2 0.068 4.029 3.960 0.001 0.000 0.127 7 G HA3 0.068 4.029 3.960 0.001 0.000 0.127 7 G C -1.596 173.305 174.900 0.002 0.000 1.203 7 G CA 0.381 45.482 45.100 0.001 0.000 1.145 7 G HN -0.248 8.043 8.290 0.002 0.000 0.580 8 S N 0.050 115.751 115.700 0.002 0.000 3.153 8 S HA -0.154 4.317 4.470 0.002 0.000 0.856 8 S C -1.243 173.358 174.600 0.001 0.000 1.042 8 S CA 0.558 58.759 58.200 0.002 0.000 1.234 8 S CB 0.292 63.493 63.200 0.002 0.000 0.879 8 S HN -0.143 8.168 8.310 0.002 0.000 0.260 9 R N 2.542 123.043 120.500 0.001 0.000 2.833 9 R HA -0.021 4.320 4.340 0.001 0.000 0.259 9 R C -1.880 174.420 176.300 0.001 0.000 1.047 9 R CA -0.390 55.710 56.100 0.001 0.000 0.916 9 R CB 0.733 31.033 30.300 0.001 0.000 1.259 9 R HN -0.106 8.165 8.270 0.002 0.000 0.482 10 Q N 1.159 120.959 119.800 0.001 0.000 2.402 10 Q HA -0.233 4.107 4.340 0.000 0.000 0.332 10 Q C -2.016 173.984 176.000 0.000 0.000 1.302 10 Q CA 0.390 56.193 55.803 0.000 0.000 0.931 10 Q CB -0.012 28.726 28.738 0.000 0.000 1.031 10 Q HN 0.195 8.465 8.270 0.001 0.000 0.302 11 A N 3.627 126.447 122.820 0.000 0.000 2.435 11 A HA 0.352 4.672 4.320 0.001 0.000 0.304 11 A C -2.671 174.913 177.584 -0.000 0.000 1.064 11 A CA -1.606 50.432 52.037 0.001 0.000 0.727 11 A CB 1.745 20.745 19.000 0.001 0.000 1.284 11 A HN -0.013 8.137 8.150 0.000 0.000 0.415 12 P HA 0.154 4.572 4.420 -0.002 0.000 0.271 12 P C -1.488 175.811 177.300 -0.002 0.000 1.380 12 P CA -0.100 62.999 63.100 -0.002 0.000 0.992 12 P CB -1.279 30.420 31.700 -0.003 0.000 1.230 13 I N 1.063 121.632 120.570 -0.002 0.000 2.437 13 I HA 0.285 4.454 4.170 -0.001 0.000 0.298 13 I C -0.410 175.705 176.117 -0.003 0.000 0.984 13 I CA -0.308 60.991 61.300 -0.002 0.000 1.214 13 I CB 1.435 39.435 38.000 -0.001 0.000 1.365 13 I HN -0.459 7.750 8.210 -0.002 0.000 0.469 14 A N 3.274 126.092 122.820 -0.004 0.000 2.435 14 A HA -0.168 4.149 4.320 -0.005 0.000 0.686 14 A C -0.904 176.675 177.584 -0.007 0.000 0.138 14 A CA -0.113 51.921 52.037 -0.005 0.000 0.025 14 A CB -0.201 18.796 19.000 -0.004 0.000 3.974 14 A HN 0.111 8.259 8.150 -0.003 0.000 0.548 15 N N 0.116 118.810 118.700 -0.010 0.000 2.467 15 N HA -0.012 4.720 4.740 -0.014 0.000 0.262 15 N C -0.592 174.911 175.510 -0.011 0.000 1.234 15 N CA -0.224 52.818 53.050 -0.013 0.000 0.952 15 N CB 1.350 39.827 38.487 -0.017 0.000 1.158 15 N HN 0.272 8.647 8.380 -0.009 0.000 0.463 16 A N 0.040 122.852 122.820 -0.013 0.000 2.301 16 A HA 0.165 4.480 4.320 -0.009 0.000 0.298 16 A C -0.248 177.329 177.584 -0.012 0.000 1.185 16 A CA -0.632 51.398 52.037 -0.011 0.000 0.830 16 A CB 0.550 19.544 19.000 -0.011 0.000 1.112 16 A HN 0.281 8.422 8.150 -0.015 0.000 0.508 17 A N 3.273 126.087 122.820 -0.010 0.000 2.366 17 A HA 0.061 4.375 4.320 -0.010 0.000 0.249 17 A C -0.625 176.953 177.584 -0.010 0.000 1.084 17 A CA -0.068 51.964 52.037 -0.009 0.000 0.794 17 A CB 0.460 19.456 19.000 -0.008 0.000 1.034 17 A HN 0.476 8.621 8.150 -0.008 0.000 0.491 18 V N 1.271 121.179 119.914 -0.010 0.000 2.610 18 V HA 0.105 4.220 4.120 -0.009 0.000 0.298 18 V C -2.000 174.089 176.094 -0.008 0.000 1.067 18 V CA -0.490 61.804 62.300 -0.009 0.000 0.894 18 V CB 1.491 33.307 31.823 -0.012 0.000 1.015 18 V HN 0.065 8.249 8.190 -0.010 0.000 0.432 19 L N 8.103 129.321 121.223 -0.007 0.000 2.461 19 L HA 0.233 4.570 4.340 -0.006 0.000 0.272 19 L C -0.626 176.240 176.870 -0.006 0.000 1.197 19 L CA -1.151 53.685 54.840 -0.006 0.000 0.836 19 L CB -0.837 41.219 42.059 -0.005 0.000 1.105 19 L HN 0.192 8.418 8.230 -0.007 0.000 0.477 20 P HA 0.096 4.512 4.420 -0.006 0.000 0.277 20 P C -0.619 176.678 177.300 -0.005 0.000 1.276 20 P CA -0.690 62.406 63.100 -0.006 0.000 0.788 20 P CB 0.673 32.370 31.700 -0.005 0.000 1.114 21 Q N -1.833 117.964 119.800 -0.005 0.000 0.461 21 Q HA -0.427 3.911 4.340 -0.004 0.000 0.354 21 Q C 0.328 176.325 176.000 -0.004 0.000 1.083 21 Q CA 0.884 56.685 55.803 -0.004 0.000 0.268 21 Q CB 0.338 29.074 28.738 -0.004 0.000 5.584 21 Q HN 0.183 8.450 8.270 -0.005 0.000 0.327 22 S N -2.789 112.908 115.700 -0.004 0.000 4.159 22 S HA -0.534 3.934 4.470 -0.003 0.000 0.539 22 S C -0.505 174.093 174.600 -0.004 0.000 1.863 22 S CA 1.860 60.058 58.200 -0.004 0.000 4.247 22 S CB -0.668 62.530 63.200 -0.004 0.000 0.246 22 S HN 0.175 8.483 8.310 -0.003 0.000 0.455 23 Q N 5.771 125.568 119.800 -0.005 0.000 2.282 23 Q HA -0.214 4.123 4.340 -0.005 0.000 0.276 23 Q C -0.691 175.305 176.000 -0.006 0.000 1.198 23 Q CA 0.910 56.710 55.803 -0.005 0.000 0.943 23 Q CB -0.020 28.714 28.738 -0.006 0.000 1.275 23 Q HN -0.213 8.054 8.270 -0.005 0.000 0.424 24 G N 2.499 111.296 108.800 -0.005 0.000 3.982 24 G HA2 0.165 4.122 3.960 -0.006 0.000 0.274 24 G HA3 0.165 4.122 3.960 -0.005 0.000 0.274 24 G C -1.751 173.146 174.900 -0.005 0.000 1.847 24 G CA 0.122 45.219 45.100 -0.005 0.000 0.608 24 G HN -0.067 8.220 8.290 -0.005 0.000 0.407 25 R N 1.310 121.807 120.500 -0.005 0.000 2.912 25 R HA 0.446 4.784 4.340 -0.004 0.000 0.262 25 R C -0.644 175.653 176.300 -0.005 0.000 1.057 25 R CA -0.701 55.396 56.100 -0.004 0.000 0.981 25 R CB 2.587 32.885 30.300 -0.004 0.000 1.201 25 R HN -0.145 8.122 8.270 -0.006 0.000 0.484 26 V N 0.565 120.477 119.914 -0.004 0.000 3.139 26 V HA -0.054 4.063 4.120 -0.004 0.000 0.307 26 V C -0.245 175.846 176.094 -0.004 0.000 1.095 26 V CA 0.685 62.983 62.300 -0.004 0.000 1.160 26 V CB 0.655 32.477 31.823 -0.002 0.000 1.003 26 V HN 0.121 8.309 8.190 -0.003 0.000 0.489 27 A N 7.191 130.008 122.820 -0.004 0.000 2.942 27 A HA -0.049 4.314 4.320 -0.004 -0.045 0.188 27 A C -1.448 176.133 177.584 -0.005 0.000 1.448 27 A CA 0.027 52.061 52.037 -0.005 0.000 1.639 27 A CB 0.488 19.484 19.000 -0.007 0.000 1.513 27 A HN 0.192 8.339 8.150 -0.004 0.000 0.640 28 A N 1.092 123.908 122.820 -0.007 0.000 2.600 28 A HA -0.158 4.261 4.320 -0.009 -0.103 0.244 28 A C -0.226 177.356 177.584 -0.002 0.000 1.016 28 A CA 0.613 52.646 52.037 -0.007 0.000 0.778 28 A CB -0.017 18.979 19.000 -0.008 0.000 0.920 28 A HN 0.120 8.265 8.150 -0.008 0.000 0.513 29 S N 3.620 119.320 115.700 -0.001 0.000 2.537 29 S HA 0.257 4.728 4.470 0.002 0.000 0.301 29 S C 0.280 174.884 174.600 0.006 0.000 1.092 29 S CA -0.447 57.754 58.200 0.002 0.000 1.048 29 S CB 2.883 66.085 63.200 0.003 0.000 1.053 29 S HN 0.603 9.365 8.310 -0.002 -0.453 0.501 30 E N 5.165 125.369 120.200 0.007 0.000 2.058 30 E HA -0.399 3.958 4.350 0.011 0.000 0.194 30 E C 1.554 178.163 176.600 0.014 0.000 0.997 30 E CA 4.134 60.541 56.400 0.010 0.000 0.801 30 E CB -0.214 29.491 29.700 0.009 0.000 0.746 30 E HN 0.724 9.088 8.360 0.006 0.000 0.450 31 E N -2.568 117.639 120.200 0.012 0.000 2.114 31 E HA -0.359 4.000 4.350 0.015 0.000 0.199 31 E C 2.572 179.184 176.600 0.020 0.000 1.008 31 E CA 3.444 59.853 56.400 0.015 0.000 0.810 31 E CB -0.594 29.113 29.700 0.011 0.000 0.739 31 E HN 0.511 8.877 8.360 0.010 0.000 0.456 32 Q N -1.074 118.736 119.800 0.018 0.000 1.990 32 Q HA -0.270 4.086 4.340 0.026 0.000 0.200 32 Q C 2.526 178.546 176.000 0.033 0.000 0.980 32 Q CA 2.672 58.487 55.803 0.021 0.000 0.832 32 Q CB -0.005 28.738 28.738 0.009 0.000 0.897 32 Q HN -0.706 7.476 8.270 0.013 0.095 0.427 33 I N 0.104 120.689 120.570 0.026 0.000 2.229 33 I HA -0.606 3.586 4.170 0.037 0.000 0.250 33 I C 2.330 178.480 176.117 0.056 0.000 1.096 33 I CA 4.446 65.768 61.300 0.037 0.000 1.358 33 I CB -0.514 37.501 38.000 0.025 0.000 1.047 33 I HN -0.204 8.016 8.210 0.017 0.000 0.422 34 Q N -1.565 118.261 119.800 0.044 0.000 2.083 34 Q HA -0.304 4.062 4.340 0.044 0.000 0.198 34 Q C 2.460 178.494 176.000 0.055 0.000 0.969 34 Q CA 2.619 58.448 55.803 0.043 0.000 0.838 34 Q CB -0.648 28.107 28.738 0.028 0.000 0.900 34 Q HN 0.456 8.740 8.270 0.033 0.006 0.436 35 K N 0.257 120.690 120.400 0.056 0.000 2.211 35 K HA -0.240 4.110 4.320 0.050 0.000 0.204 35 K C 2.621 179.292 176.600 0.118 0.000 1.047 35 K CA 3.207 59.533 56.287 0.065 0.000 0.935 35 K CB -0.033 32.497 32.500 0.051 0.000 0.728 35 K HN -0.119 7.963 8.250 0.046 0.195 0.452 36 L N -2.373 118.946 121.223 0.161 0.000 2.262 36 L HA -0.056 4.569 4.340 0.474 0.000 0.197 36 L C 2.001 179.085 176.870 0.357 0.000 1.073 36 L CA 2.328 57.386 54.840 0.364 0.000 0.800 36 L CB 0.632 42.834 42.059 0.238 0.000 0.987 36 L HN 0.103 8.264 8.230 0.118 0.140 0.470 37 V N 0.347 120.381 119.914 0.199 0.000 2.392 37 V HA -0.418 3.988 4.120 0.172 -0.182 0.249 37 V C 1.842 177.960 176.094 0.040 0.000 1.059 37 V CA 2.676 65.051 62.300 0.125 0.000 1.051 37 V CB -0.730 31.141 31.823 0.081 0.000 0.658 37 V HN 0.630 8.768 8.190 0.150 0.141 0.455 38 A N -1.403 121.438 122.820 0.035 0.000 1.930 38 A HA -0.253 4.060 4.320 -0.012 0.000 0.217 38 A C 1.685 179.233 177.584 -0.060 0.000 1.175 38 A CA 2.798 54.831 52.037 -0.006 0.000 0.627 38 A CB -0.234 18.771 19.000 0.008 0.000 0.815 38 A HN 0.162 8.213 8.150 0.061 0.136 0.443 39 M N -4.539 115.013 119.600 -0.080 0.000 2.358 39 M HA -0.212 4.181 4.480 -0.146 0.000 0.264 39 M C 0.393 176.440 176.300 -0.421 0.000 1.064 39 M CA 1.011 56.178 55.300 -0.222 0.000 1.093 39 M CB 0.102 32.573 32.600 -0.214 0.000 1.401 39 M HN -0.766 7.422 8.290 0.006 0.106 0.440 40 G N -2.955 105.612 108.800 -0.389 0.000 2.247 40 G HA2 -0.238 3.613 3.960 -0.180 0.000 0.111 40 G HA3 -0.238 3.500 3.960 -0.369 0.000 0.111 40 G C -1.179 173.492 174.900 -0.382 0.000 1.045 40 G CA -0.452 44.438 45.100 -0.350 0.000 0.715 40 G HN -0.581 7.405 8.290 -0.228 0.167 0.485 41 F N -0.306 119.644 119.950 -0.000 0.000 2.572 41 F HA 0.265 4.792 4.527 -0.000 0.000 0.342 41 F C -1.312 174.488 175.800 -0.000 0.000 1.064 41 F CA -2.650 55.350 58.000 -0.000 0.000 1.008 41 F CB 2.676 41.676 39.000 -0.000 0.000 1.303 41 F HN -0.733 7.448 8.300 -0.015 0.110 0.492 42 D N 0.689 121.227 120.400 0.230 0.000 2.193 42 D HA 0.297 4.994 4.640 0.095 0.000 0.244 42 D C 0.484 176.833 176.300 0.082 0.000 1.064 42 D CA -1.158 52.910 54.000 0.114 0.000 0.845 42 D CB 1.927 42.774 40.800 0.079 0.000 1.148 42 D HN 0.205 8.732 8.370 0.262 0.000 0.464 43 R N 6.141 126.677 120.500 0.060 0.000 2.133 43 R HA -0.460 3.908 4.340 0.046 0.000 0.245 43 R C 1.692 178.004 176.300 0.020 0.000 1.137 43 R CA 4.181 60.304 56.100 0.039 0.000 0.947 43 R CB -0.297 30.020 30.300 0.029 0.000 0.865 43 R HN 0.687 8.991 8.270 0.057 0.000 0.437 44 T N 1.477 116.042 114.554 0.018 0.000 2.607 44 T HA -0.363 3.988 4.350 0.002 0.000 0.267 44 T C 1.859 176.555 174.700 -0.006 0.000 1.049 44 T CA 4.666 66.770 62.100 0.006 0.000 1.162 44 T CB -1.104 67.770 68.868 0.009 0.000 0.863 44 T HN -0.376 8.034 8.240 0.024 -0.156 0.424 45 Q N 0.041 119.840 119.800 -0.002 0.000 2.152 45 Q HA -0.342 3.979 4.340 -0.032 0.000 0.206 45 Q C 2.593 178.547 176.000 -0.076 0.000 0.985 45 Q CA 3.639 59.423 55.803 -0.032 0.000 0.863 45 Q CB -0.624 28.104 28.738 -0.016 0.000 0.904 45 Q HN 0.152 8.433 8.270 0.018 0.000 0.422 46 V N 0.159 120.037 119.914 -0.059 0.000 2.261 46 V HA -0.515 3.513 4.120 -0.154 0.000 0.246 46 V C 1.896 177.956 176.094 -0.057 0.000 1.047 46 V CA 4.538 66.791 62.300 -0.079 0.000 1.015 46 V CB -0.777 31.032 31.823 -0.024 0.000 0.642 46 V HN 0.556 8.541 8.190 -0.015 0.197 0.446 47 E N 0.668 120.850 120.200 -0.031 0.000 2.023 47 E HA -0.458 3.878 4.350 -0.023 0.000 0.196 47 E C 2.730 179.312 176.600 -0.031 0.000 1.003 47 E CA 3.637 60.023 56.400 -0.024 0.000 0.809 47 E CB -0.030 29.663 29.700 -0.012 0.000 0.755 47 E HN 0.176 8.353 8.360 -0.019 0.173 0.449 48 V N -0.101 119.794 119.914 -0.031 0.000 2.278 48 V HA -0.559 3.547 4.120 -0.024 0.000 0.251 48 V C 1.829 177.897 176.094 -0.042 0.000 1.062 48 V CA 4.577 66.858 62.300 -0.031 0.000 1.038 48 V CB -0.501 31.305 31.823 -0.029 0.000 0.646 48 V HN 0.481 8.546 8.190 -0.027 0.109 0.447 49 A N -1.234 121.549 122.820 -0.062 0.000 1.832 49 A HA -0.266 4.015 4.320 -0.065 0.000 0.214 49 A C 2.021 179.569 177.584 -0.060 0.000 1.200 49 A CA 3.099 55.091 52.037 -0.075 0.000 0.610 49 A CB -0.704 18.222 19.000 -0.124 0.000 0.842 49 A HN -0.154 7.845 8.150 -0.072 0.107 0.444 50 L N -0.819 120.368 121.223 -0.061 0.000 2.171 50 L HA -0.443 3.870 4.340 -0.046 0.000 0.216 50 L C 2.386 179.237 176.870 -0.032 0.000 1.084 50 L CA 2.983 57.796 54.840 -0.044 0.000 0.771 50 L CB -0.516 41.522 42.059 -0.035 0.000 0.890 50 L HN 0.725 8.791 8.230 -0.071 0.122 0.437 51 A N -0.726 122.076 122.820 -0.030 0.000 1.832 51 A HA -0.390 3.918 4.320 -0.019 0.000 0.214 51 A C 1.263 178.833 177.584 -0.023 0.000 1.200 51 A CA 3.362 55.385 52.037 -0.023 0.000 0.610 51 A CB -1.053 17.935 19.000 -0.021 0.000 0.842 51 A HN 0.348 8.342 8.150 -0.034 0.136 0.444 52 A N -1.769 121.034 122.820 -0.027 0.000 2.019 52 A HA -0.201 4.106 4.320 -0.020 0.000 0.219 52 A C 1.669 179.238 177.584 -0.026 0.000 1.164 52 A CA 2.183 54.205 52.037 -0.025 0.000 0.644 52 A CB -0.738 18.245 19.000 -0.028 0.000 0.805 52 A HN -0.570 7.562 8.150 -0.031 0.000 0.449 53 A N -3.174 119.627 122.820 -0.032 0.000 2.015 53 A HA -0.160 4.143 4.320 -0.029 0.000 0.219 53 A C -0.448 177.122 177.584 -0.022 0.000 1.163 53 A CA 0.779 52.798 52.037 -0.030 0.000 0.646 53 A CB 0.688 19.665 19.000 -0.039 0.000 0.806 53 A HN 0.529 8.432 8.150 -0.037 0.224 0.448 54 D N -3.192 117.196 120.400 -0.020 0.000 3.027 54 D HA -0.333 4.374 4.640 -0.014 -0.076 0.219 54 D C -0.779 175.513 176.300 -0.014 0.000 1.110 54 D CA 0.630 54.621 54.000 -0.015 0.000 0.841 54 D CB -1.286 39.506 40.800 -0.013 0.000 1.096 54 D HN -0.551 7.648 8.370 -0.022 0.158 0.435 55 D N -5.749 114.641 120.400 -0.016 0.000 3.110 55 D HA -0.465 4.166 4.640 -0.015 0.000 0.214 55 D C -2.063 174.228 176.300 -0.014 0.000 1.112 55 D CA 2.020 56.012 54.000 -0.014 0.000 0.927 55 D CB -0.302 40.492 40.800 -0.009 0.000 1.095 55 D HN 0.636 8.876 8.370 -0.020 0.117 0.429 56 D N -1.559 118.830 120.400 -0.018 0.000 2.177 56 D HA 0.190 4.823 4.640 -0.012 0.000 0.247 56 D C 0.207 176.493 176.300 -0.022 0.000 1.063 56 D CA -0.222 53.768 54.000 -0.017 0.000 0.867 56 D CB 2.082 42.872 40.800 -0.017 0.000 1.168 56 D HN -0.364 7.857 8.370 -0.021 0.136 0.445 57 L N 4.800 126.014 121.223 -0.015 0.000 2.187 57 L HA 0.076 4.401 4.340 -0.025 0.000 0.197 57 L C 1.273 178.134 176.870 -0.015 0.000 1.090 57 L CA 2.934 57.766 54.840 -0.014 0.000 0.781 57 L CB 0.205 42.264 42.059 0.001 0.000 0.956 57 L HN 0.549 8.774 8.230 -0.009 0.000 0.463 58 T N -0.132 114.419 114.554 -0.005 0.000 2.802 58 T HA -0.419 3.935 4.350 0.007 0.000 0.269 58 T C 1.373 176.066 174.700 -0.012 0.000 1.062 58 T CA 4.841 66.941 62.100 -0.001 0.000 1.133 58 T CB -0.245 68.624 68.868 0.002 0.000 0.852 58 T HN 0.386 8.625 8.240 -0.002 0.000 0.485 59 V N -1.315 118.586 119.914 -0.022 0.000 2.374 59 V HA -0.277 3.828 4.120 -0.024 0.000 0.241 59 V C 1.111 177.172 176.094 -0.054 0.000 1.034 59 V CA 2.067 64.349 62.300 -0.030 0.000 1.037 59 V CB -0.801 31.007 31.823 -0.026 0.000 0.682 59 V HN -0.399 7.753 8.190 -0.020 0.025 0.463 60 A N 0.835 123.616 122.820 -0.065 0.000 1.884 60 A HA -0.429 3.828 4.320 -0.106 0.000 0.219 60 A C 1.861 179.341 177.584 -0.173 0.000 1.197 60 A CA 3.304 55.276 52.037 -0.109 0.000 0.637 60 A CB -0.804 18.137 19.000 -0.099 0.000 0.827 60 A HN -0.667 7.292 8.150 -0.050 0.161 0.450 61 V N -0.858 118.972 119.914 -0.140 0.000 2.277 61 V HA -0.552 3.367 4.120 -0.335 0.000 0.253 61 V C 1.206 177.220 176.094 -0.132 0.000 1.067 61 V CA 4.657 66.866 62.300 -0.151 0.000 1.047 61 V CB -0.164 31.666 31.823 0.012 0.000 0.649 61 V HN 0.610 8.640 8.190 -0.082 0.110 0.447 62 E N -2.174 117.986 120.200 -0.066 0.000 2.118 62 E HA -0.340 4.007 4.350 -0.005 0.000 0.195 62 E C 2.858 179.417 176.600 -0.067 0.000 0.992 62 E CA 3.364 59.741 56.400 -0.038 0.000 0.804 62 E CB -0.755 28.932 29.700 -0.023 0.000 0.741 62 E HN -0.452 7.802 8.360 -0.052 0.074 0.458 63 I N -0.117 120.389 120.570 -0.107 0.000 2.202 63 I HA -0.406 3.721 4.170 -0.071 0.000 0.242 63 I C 1.448 177.467 176.117 -0.163 0.000 1.091 63 I CA 3.347 64.581 61.300 -0.111 0.000 1.368 63 I CB 0.035 37.972 38.000 -0.105 0.000 1.058 63 I HN -0.123 7.903 8.210 -0.114 0.115 0.410 64 L N -2.866 118.158 121.223 -0.331 0.000 2.012 64 L HA -0.381 3.735 4.340 -0.372 0.000 0.210 64 L C 2.971 179.717 176.870 -0.207 0.000 1.073 64 L CA 2.835 57.339 54.840 -0.560 0.000 0.748 64 L CB -0.469 40.636 42.059 -1.590 0.000 0.891 64 L HN 0.116 7.946 8.230 -0.372 0.177 0.431 65 M N -2.703 116.855 119.600 -0.069 0.000 2.086 65 M HA -0.237 4.457 4.480 0.357 0.000 0.261 65 M C 1.777 178.125 176.300 0.079 0.000 1.067 65 M CA 2.201 57.596 55.300 0.159 0.000 1.116 65 M CB -0.234 32.453 32.600 0.144 0.000 1.348 65 M HN 0.325 8.412 8.290 -0.153 0.111 0.407 66 S N -3.300 112.411 115.700 0.018 0.000 2.257 66 S HA 0.197 4.684 4.470 0.028 0.000 0.191 66 S C -0.198 174.397 174.600 -0.008 0.000 1.386 66 S CA -1.413 56.794 58.200 0.012 0.000 1.233 66 S CB -0.758 62.446 63.200 0.008 0.000 1.138 66 S HN -0.259 7.867 8.310 -0.014 0.175 0.483 67 Q N 2.314 122.110 119.800 -0.008 0.000 2.084 67 Q HA -0.064 4.257 4.340 -0.032 -0.000 0.194 67 Q C 0.320 176.318 176.000 -0.004 0.000 0.969 67 Q CA 1.876 57.667 55.803 -0.020 0.000 0.829 67 Q CB 0.596 29.315 28.738 -0.032 0.000 0.904 67 Q HN -0.445 7.789 8.270 0.011 0.043 0.464 68 S N 0.410 116.116 115.700 0.010 0.000 2.414 68 S HA 0.019 4.492 4.470 0.006 0.000 0.290 68 S C 0.362 174.968 174.600 0.010 0.000 1.160 68 S CA 0.492 58.699 58.200 0.011 0.000 1.069 68 S CB -0.288 62.923 63.200 0.019 0.000 1.012 68 S HN 0.009 8.331 8.310 0.020 0.000 0.510 69 G N 4.562 113.365 108.800 0.005 0.000 2.557 69 G HA2 0.421 4.385 3.960 0.007 0.000 0.302 69 G HA3 0.421 4.382 3.960 0.002 0.000 0.302 69 G C -2.169 172.734 174.900 0.005 0.000 1.311 69 G CA -1.609 43.493 45.100 0.005 0.000 1.030 69 G HN -0.386 7.906 8.290 0.003 0.000 0.509 70 P HA 0.135 4.558 4.420 0.005 0.000 0.225 70 P C -1.662 175.639 177.300 0.003 0.000 1.768 70 P CA 0.073 63.175 63.100 0.004 0.000 0.943 70 P CB -1.359 30.344 31.700 0.004 0.000 1.936 71 S N -0.691 115.011 115.700 0.003 0.000 2.552 71 S HA 0.114 4.585 4.470 0.002 0.000 0.272 71 S C -0.104 174.498 174.600 0.002 0.000 1.150 71 S CA -0.853 57.348 58.200 0.002 0.000 0.849 71 S CB 1.319 64.520 63.200 0.000 0.000 1.113 71 S HN -0.329 7.907 8.310 0.003 0.076 0.458 72 S N 3.519 119.220 115.700 0.002 0.000 2.338 72 S HA 0.049 4.521 4.470 0.003 0.000 0.218 72 S C 1.085 175.685 174.600 0.001 0.000 1.032 72 S CA 1.244 59.445 58.200 0.002 0.000 0.999 72 S CB 0.270 63.471 63.200 0.001 0.000 0.905 72 S HN 0.313 8.624 8.310 0.001 0.000 0.439 73 G N 0.000 108.800 108.800 -0.000 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 73 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 73 G HN 0.000 8.290 8.290 -0.000 0.000 0.925