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 2e7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRMV GIRKTAGEHL GVTFRVEGGE LVIARILHGG MVAQQGLLHV DATA SEQUENCE GDIIKEVNGQ PVGSDPRALQ ELLRNASGSV ILKILSGPSS 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 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 3.712 119.413 115.700 0.001 0.000 2.400 2 S HA 0.225 4.695 4.470 0.002 0.000 0.295 2 S C -0.515 174.086 174.600 0.001 0.000 1.113 2 S CA -0.099 58.102 58.200 0.001 0.000 1.064 2 S CB 0.352 63.553 63.200 0.001 0.000 0.990 2 S HN -0.082 8.228 8.310 0.001 0.000 0.502 3 S N 5.396 121.097 115.700 0.002 0.000 2.448 3 S HA 0.063 4.535 4.470 0.002 0.000 0.279 3 S C 0.103 174.703 174.600 0.001 0.000 1.195 3 S CA 0.461 58.662 58.200 0.002 0.000 1.051 3 S CB 0.459 63.661 63.200 0.003 0.000 0.948 3 S HN 0.367 8.678 8.310 0.002 0.000 0.493 4 G N 4.696 113.496 108.800 0.001 0.000 4.782 4 G HA2 0.199 4.159 3.960 0.000 0.000 0.327 4 G HA3 0.199 4.158 3.960 -0.000 0.000 0.327 4 G C -1.442 173.458 174.900 -0.000 0.000 1.466 4 G CA 0.371 45.472 45.100 0.000 0.000 1.017 4 G HN 0.477 8.768 8.290 0.001 0.000 0.543 5 S N 0.812 116.512 115.700 -0.000 0.000 2.543 5 S HA 0.224 4.693 4.470 -0.002 0.000 0.271 5 S C -0.939 173.660 174.600 -0.001 0.000 1.148 5 S CA 0.217 58.417 58.200 -0.001 0.000 0.914 5 S CB 1.074 64.274 63.200 -0.000 0.000 1.096 5 S HN -0.400 7.910 8.310 0.001 0.000 0.471 6 S N 6.306 122.004 115.700 -0.002 0.000 2.687 6 S HA 0.332 4.801 4.470 -0.001 0.000 0.283 6 S C 0.570 175.168 174.600 -0.003 0.000 1.170 6 S CA -0.768 57.431 58.200 -0.003 0.000 1.008 6 S CB 0.677 63.874 63.200 -0.004 0.000 1.026 6 S HN 0.057 8.365 8.310 -0.003 0.000 0.541 7 G N 2.375 111.173 108.800 -0.003 0.000 2.685 7 G HA2 -0.274 3.713 3.960 -0.004 0.000 0.329 7 G HA3 -0.274 3.685 3.960 -0.008 -0.004 0.329 7 G C -1.319 173.580 174.900 -0.002 0.000 1.271 7 G CA 0.995 46.092 45.100 -0.005 0.000 1.003 7 G HN 0.154 8.443 8.290 -0.003 0.000 0.549 8 R N 0.602 121.099 120.500 -0.004 0.000 3.072 8 R HA 0.030 4.370 4.340 0.001 0.000 0.293 8 R C -1.701 174.598 176.300 -0.003 0.000 1.210 8 R CA -0.426 55.673 56.100 -0.001 0.000 1.121 8 R CB 0.926 31.228 30.300 0.003 0.000 1.286 8 R HN -0.154 8.112 8.270 -0.008 0.000 0.393 9 M N 7.565 127.164 119.600 -0.003 0.000 2.266 9 M HA -0.023 4.605 4.480 -0.008 -0.152 0.340 9 M C -0.708 175.592 176.300 -0.001 0.000 1.486 9 M CA 0.126 55.423 55.300 -0.004 0.000 1.209 9 M CB -0.241 32.356 32.600 -0.005 0.000 1.714 9 M HN 0.406 8.695 8.290 -0.002 0.000 0.459 10 V N 6.941 126.854 119.914 -0.001 0.000 2.383 10 V HA 0.130 4.253 4.120 0.006 0.000 0.275 10 V C -0.663 175.432 176.094 0.002 0.000 1.036 10 V CA -1.121 61.181 62.300 0.003 0.000 0.889 10 V CB 0.650 32.477 31.823 0.007 0.000 0.985 10 V HN 0.117 8.196 8.190 -0.004 0.108 0.459 11 G N 6.493 115.295 108.800 0.003 0.000 2.325 11 G HA2 0.264 4.474 3.960 -0.001 0.000 0.298 11 G HA3 0.264 4.225 3.960 0.002 0.000 0.298 11 G C -1.812 173.090 174.900 0.003 0.000 1.134 11 G CA -0.649 44.452 45.100 0.002 0.000 0.876 11 G HN 0.170 8.463 8.290 0.005 0.000 0.452 12 I N 1.566 122.136 120.570 0.001 0.000 2.441 12 I HA 0.196 4.368 4.170 0.004 0.000 0.295 12 I C -0.353 175.764 176.117 0.000 0.000 0.994 12 I CA -1.713 59.588 61.300 0.001 0.000 1.144 12 I CB 2.601 40.600 38.000 -0.000 0.000 1.314 12 I HN -0.277 7.932 8.210 -0.001 0.000 0.445 13 R N 5.192 125.693 120.500 0.002 0.000 3.179 13 R HA 0.189 4.529 4.340 0.001 0.000 0.317 13 R C -0.813 175.488 176.300 0.002 0.000 1.331 13 R CA -1.158 54.943 56.100 0.002 0.000 1.184 13 R CB -0.646 29.656 30.300 0.003 0.000 1.408 13 R HN 0.772 9.044 8.270 0.003 0.000 0.598 14 K N -1.152 119.248 120.400 0.000 0.000 2.120 14 K HA 0.000 4.322 4.320 0.003 0.000 0.245 14 K C -1.006 175.595 176.600 0.003 0.000 1.024 14 K CA -0.448 55.839 56.287 0.001 0.000 0.906 14 K CB 0.818 33.315 32.500 -0.005 0.000 1.051 14 K HN -0.194 7.967 8.250 -0.001 0.088 0.491 15 T N -1.043 113.515 114.554 0.007 0.000 2.907 15 T HA 0.140 4.493 4.350 0.006 0.000 0.292 15 T C -0.971 173.737 174.700 0.012 0.000 1.043 15 T CA -1.790 60.315 62.100 0.008 0.000 1.003 15 T CB 2.116 70.989 68.868 0.009 0.000 1.084 15 T HN -0.060 8.185 8.240 0.009 0.000 0.483 16 A N 4.837 127.663 122.820 0.011 0.000 2.615 16 A HA -0.499 3.830 4.320 0.014 0.000 0.240 16 A C 1.193 178.791 177.584 0.023 0.000 1.003 16 A CA 1.894 53.940 52.037 0.015 0.000 0.778 16 A CB -0.321 18.686 19.000 0.012 0.000 0.907 16 A HN -0.019 8.136 8.150 0.008 0.000 0.507 17 G N 4.905 113.725 108.800 0.033 0.000 2.708 17 G HA2 -0.526 3.495 3.960 0.058 0.000 0.229 17 G HA3 -0.526 3.457 3.960 0.038 0.000 0.229 17 G C -0.379 174.564 174.900 0.072 0.000 1.236 17 G CA 0.374 45.504 45.100 0.049 0.000 0.749 17 G HN 0.520 8.828 8.290 0.031 0.000 0.515 18 E N 2.632 122.864 120.200 0.052 0.000 2.966 18 E HA -0.286 4.103 4.350 0.065 0.000 0.254 18 E C -0.593 176.060 176.600 0.087 0.000 0.923 18 E CA 0.636 57.071 56.400 0.059 0.000 0.960 18 E CB 0.303 30.021 29.700 0.030 0.000 0.901 18 E HN -0.474 7.802 8.360 0.036 0.106 0.525 19 H N 5.422 124.494 119.070 0.003 0.000 2.488 19 H HA 0.136 4.702 4.556 0.017 0.000 0.347 19 H C 0.711 176.043 175.328 0.007 0.000 1.174 19 H CA 0.358 56.411 56.048 0.009 0.000 1.307 19 H CB 1.653 31.417 29.762 0.004 0.000 1.517 19 H HN 0.126 8.510 8.280 0.174 0.000 0.554 20 L N 1.357 122.431 121.223 -0.248 0.000 2.121 20 L HA 0.072 4.382 4.340 -0.050 0.000 0.200 20 L C 0.883 177.749 176.870 -0.008 0.000 1.077 20 L CA 1.187 55.964 54.840 -0.105 0.000 0.766 20 L CB 0.686 42.670 42.059 -0.125 0.000 0.931 20 L HN 0.623 8.379 8.230 -0.792 0.000 0.452 21 G N -3.180 105.650 108.800 0.050 0.000 2.754 21 G HA2 -0.282 3.789 3.960 0.186 0.000 0.215 21 G HA3 -0.282 3.708 3.960 0.051 0.000 0.215 21 G C -2.193 172.691 174.900 -0.027 0.000 1.121 21 G CA -0.342 44.807 45.100 0.083 0.000 0.954 21 G HN 0.070 8.344 8.290 -0.027 0.000 0.511 22 V N -6.056 113.803 119.914 -0.091 0.000 3.159 22 V HA 0.809 4.889 4.120 -0.197 -0.078 0.308 22 V C -2.094 173.784 176.094 -0.360 0.000 1.190 22 V CA -3.606 58.532 62.300 -0.269 0.000 1.037 22 V CB 3.561 35.117 31.823 -0.445 0.000 1.060 22 V HN -0.551 7.616 8.190 -0.038 0.000 0.437 23 T N -2.443 111.848 114.554 -0.439 0.000 2.840 23 T HA 0.434 4.659 4.350 -0.208 0.000 0.287 23 T C -0.568 173.885 174.700 -0.412 0.000 0.991 23 T CA -1.543 60.369 62.100 -0.313 0.000 0.964 23 T CB 1.759 70.554 68.868 -0.122 0.000 0.954 23 T HN 0.478 8.471 8.240 -0.412 0.000 0.438 24 F N 4.724 124.678 119.950 0.007 0.000 2.397 24 F HA 0.477 5.233 4.527 -0.004 -0.231 0.331 24 F C 0.023 175.824 175.800 0.002 0.000 1.090 24 F CA -0.990 57.010 58.000 -0.001 0.000 1.065 24 F CB 2.455 41.450 39.000 -0.007 0.000 1.184 24 F HN 0.371 8.706 8.300 0.058 0.000 0.499 25 R N 0.580 121.189 120.500 0.182 0.000 2.807 25 R HA 0.470 4.866 4.340 0.094 0.000 0.276 25 R C -1.959 174.391 176.300 0.085 0.000 0.979 25 R CA -1.778 54.383 56.100 0.102 0.000 0.928 25 R CB 3.228 33.564 30.300 0.060 0.000 1.191 25 R HN 0.898 9.179 8.270 0.206 0.112 0.471 26 V N 3.844 123.792 119.914 0.056 0.000 2.294 26 V HA 0.466 4.795 4.120 0.037 -0.187 0.272 26 V C -0.549 175.562 176.094 0.028 0.000 1.027 26 V CA -0.721 61.601 62.300 0.037 0.000 0.823 26 V CB 0.646 32.486 31.823 0.027 0.000 1.030 26 V HN 0.400 8.621 8.190 0.052 0.000 0.457 27 E N 7.014 127.229 120.200 0.025 0.000 2.244 27 E HA 0.275 4.635 4.350 0.017 0.000 0.260 27 E C 0.005 176.614 176.600 0.015 0.000 0.884 27 E CA -1.253 55.158 56.400 0.019 0.000 0.777 27 E CB 1.051 30.763 29.700 0.021 0.000 1.197 27 E HN -0.386 7.991 8.360 0.028 0.000 0.416 28 G N 3.822 112.628 108.800 0.011 0.000 2.320 28 G HA2 -0.379 3.585 3.960 0.007 0.000 0.242 28 G HA3 -0.379 3.715 3.960 0.008 -0.129 0.242 28 G C 0.047 174.950 174.900 0.005 0.000 1.033 28 G CA -0.140 44.964 45.100 0.008 0.000 0.620 28 G HN 0.433 8.730 8.290 0.011 0.000 0.517 29 G N -1.487 107.316 108.800 0.005 0.000 2.157 29 G HA2 -0.181 3.780 3.960 0.000 0.000 0.114 29 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.114 29 G C -1.911 172.987 174.900 -0.003 0.000 1.041 29 G CA -0.342 44.759 45.100 0.001 0.000 0.714 29 G HN -0.114 8.066 8.290 0.008 0.116 0.492 30 E N -2.238 117.963 120.200 0.001 0.000 2.356 30 E HA 0.256 4.598 4.350 -0.014 0.000 0.275 30 E C -2.620 173.983 176.600 0.005 0.000 0.904 30 E CA -2.010 54.388 56.400 -0.004 0.000 0.757 30 E CB 2.385 32.084 29.700 -0.002 0.000 1.232 30 E HN -0.924 7.440 8.360 0.007 0.000 0.442 31 L N 2.906 124.123 121.223 -0.011 0.000 2.283 31 L HA 0.263 4.789 4.340 0.037 -0.164 0.287 31 L C -1.175 175.734 176.870 0.065 0.000 1.073 31 L CA -0.252 54.590 54.840 0.004 0.000 0.822 31 L CB 0.142 42.136 42.059 -0.107 0.000 1.186 31 L HN 0.600 8.812 8.230 -0.031 0.000 0.436 32 V N 4.897 124.887 119.914 0.128 0.000 2.495 32 V HA 0.674 5.124 4.120 0.117 -0.260 0.298 32 V C 0.037 176.249 176.094 0.198 0.000 1.031 32 V CA -2.167 60.213 62.300 0.133 0.000 0.871 32 V CB 2.938 34.800 31.823 0.065 0.000 0.988 32 V HN 0.681 8.945 8.190 0.124 0.000 0.432 33 I N 7.476 128.154 120.570 0.179 0.000 2.886 33 I HA -0.260 3.895 4.170 -0.159 -0.080 0.293 33 I C 0.107 176.187 176.117 -0.062 0.000 1.157 33 I CA 1.300 62.592 61.300 -0.013 0.000 1.472 33 I CB -1.446 36.512 38.000 -0.070 0.000 1.492 33 I HN -0.046 8.258 8.210 0.156 0.000 0.652 34 A N 9.245 132.025 122.820 -0.067 0.000 1.873 34 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 34 A C -0.263 177.287 177.584 -0.057 0.000 1.193 34 A CA 2.281 54.294 52.037 -0.040 0.000 0.629 34 A CB 0.249 19.232 19.000 -0.029 0.000 0.826 34 A HN 0.198 8.244 8.150 -0.065 0.065 0.447 35 R N -4.261 116.174 120.500 -0.108 0.000 2.764 35 R HA 0.222 4.533 4.340 -0.048 0.000 0.270 35 R C -2.670 173.558 176.300 -0.120 0.000 1.014 35 R CA -0.633 55.419 56.100 -0.080 0.000 0.904 35 R CB 2.966 33.236 30.300 -0.050 0.000 1.236 35 R HN -0.324 7.841 8.270 -0.174 0.000 0.466 36 I N 1.924 122.454 120.570 -0.066 0.000 2.499 36 I HA 0.159 4.262 4.170 -0.111 0.000 0.288 36 I C -0.984 175.126 176.117 -0.012 0.000 1.048 36 I CA -1.332 59.931 61.300 -0.062 0.000 1.062 36 I CB 2.210 40.187 38.000 -0.038 0.000 1.238 36 I HN 0.120 8.310 8.210 -0.033 0.000 0.426 37 L N 6.876 128.090 121.223 -0.015 0.000 2.417 37 L HA 0.150 4.523 4.340 0.055 0.000 0.268 37 L C -0.856 176.036 176.870 0.036 0.000 1.158 37 L CA -0.658 54.194 54.840 0.019 0.000 0.819 37 L CB 0.589 42.642 42.059 -0.011 0.000 1.112 37 L HN 0.291 8.496 8.230 -0.043 0.000 0.458 38 H N 0.478 119.545 119.070 -0.005 0.000 2.534 38 H HA -0.003 4.552 4.556 -0.001 0.000 0.364 38 H C 0.530 175.860 175.328 0.003 0.000 1.328 38 H CA -0.529 55.518 56.048 -0.001 0.000 1.415 38 H CB 0.697 30.459 29.762 -0.001 0.000 1.573 38 H HN -0.173 8.254 8.280 0.245 0.000 0.601 39 G N -1.890 106.792 108.800 -0.198 0.000 2.323 39 G HA2 -0.273 3.650 3.960 -0.062 0.000 0.292 39 G HA3 -0.273 3.417 3.960 -0.450 0.000 0.292 39 G C -1.101 173.703 174.900 -0.160 0.000 1.040 39 G CA 0.107 45.066 45.100 -0.235 0.000 0.942 39 G HN 0.407 8.760 8.290 0.105 0.000 0.506 40 G N -2.544 106.209 108.800 -0.079 0.000 3.166 40 G HA2 0.402 4.334 3.960 -0.046 0.000 0.267 40 G HA3 0.402 4.336 3.960 -0.043 0.000 0.267 40 G C -1.008 173.882 174.900 -0.016 0.000 1.256 40 G CA -0.820 44.252 45.100 -0.045 0.000 0.859 40 G HN -0.795 7.467 8.290 -0.046 0.000 0.590 41 M N 0.836 120.431 119.600 -0.009 0.000 2.074 41 M HA -0.101 4.379 4.480 0.000 0.000 0.258 41 M C 1.553 177.855 176.300 0.004 0.000 1.083 41 M CA 2.561 57.860 55.300 -0.002 0.000 1.128 41 M CB 0.186 32.784 32.600 -0.004 0.000 1.301 41 M HN -0.273 8.011 8.290 -0.010 0.000 0.417 42 V N -0.522 119.392 119.914 0.002 0.000 2.231 42 V HA -0.559 3.571 4.120 0.016 0.000 0.250 42 V C 1.689 177.794 176.094 0.018 0.000 1.058 42 V CA 3.754 66.060 62.300 0.009 0.000 1.022 42 V CB -1.297 30.525 31.823 -0.002 0.000 0.640 42 V HN -0.156 8.031 8.190 -0.006 0.000 0.445 43 A N -2.280 120.550 122.820 0.016 0.000 1.863 43 A HA -0.530 3.813 4.320 0.039 0.000 0.218 43 A C 2.025 179.628 177.584 0.033 0.000 1.233 43 A CA 3.192 55.248 52.037 0.032 0.000 0.655 43 A CB -0.884 18.141 19.000 0.042 0.000 0.839 43 A HN 0.241 8.395 8.150 0.006 0.000 0.454 44 Q N -2.129 117.687 119.800 0.025 0.000 2.012 44 Q HA -0.478 3.880 4.340 0.029 0.000 0.211 44 Q C 3.133 179.147 176.000 0.023 0.000 1.009 44 Q CA 2.607 58.424 55.803 0.024 0.000 0.866 44 Q CB -0.493 28.255 28.738 0.016 0.000 0.945 44 Q HN -0.504 7.777 8.270 0.018 0.000 0.414 45 Q N -1.720 118.092 119.800 0.021 0.000 2.118 45 Q HA -0.339 4.013 4.340 0.019 0.000 0.211 45 Q C 1.844 177.860 176.000 0.028 0.000 0.998 45 Q CA 2.096 57.913 55.803 0.022 0.000 0.872 45 Q CB 0.457 29.208 28.738 0.022 0.000 0.925 45 Q HN -0.119 8.162 8.270 0.018 0.000 0.414 46 G N -3.224 105.597 108.800 0.035 0.000 2.212 46 G HA2 -0.394 3.639 3.960 0.046 0.000 0.266 46 G HA3 -0.394 3.587 3.960 0.034 0.000 0.266 46 G C 0.069 175.005 174.900 0.060 0.000 0.978 46 G CA 0.995 46.121 45.100 0.043 0.000 0.632 46 G HN 0.169 8.391 8.290 0.034 0.088 0.537 47 L N -0.746 120.510 121.223 0.055 0.000 1.950 47 L HA -0.192 4.191 4.340 0.071 0.000 0.210 47 L C 0.512 177.438 176.870 0.094 0.000 1.079 47 L CA 1.447 56.326 54.840 0.066 0.000 0.754 47 L CB 0.220 42.304 42.059 0.043 0.000 0.889 47 L HN -0.386 7.762 8.230 0.042 0.107 0.433 48 L N -4.848 116.410 121.223 0.058 0.000 2.483 48 L HA -0.243 4.266 4.340 -0.020 -0.181 0.276 48 L C -1.323 175.596 176.870 0.082 0.000 1.213 48 L CA 0.499 55.355 54.840 0.027 0.000 0.843 48 L CB 0.192 42.263 42.059 0.019 0.000 1.107 48 L HN -0.499 7.758 8.230 0.045 0.000 0.487 49 H N -2.715 116.365 119.070 0.017 0.000 3.064 49 H HA 0.016 4.571 4.556 -0.001 0.000 0.352 49 H C -1.020 174.313 175.328 0.008 0.000 1.260 49 H CA -1.734 54.319 56.048 0.007 0.000 1.160 49 H CB 1.890 31.657 29.762 0.008 0.000 1.879 49 H HN -0.650 7.835 8.280 -0.273 -0.369 0.544 50 V N 2.385 122.387 119.914 0.147 0.000 2.814 50 V HA -0.485 3.849 4.120 0.009 -0.208 0.298 50 V C 1.183 177.323 176.094 0.076 0.000 1.195 50 V CA 1.536 63.887 62.300 0.085 0.000 1.323 50 V CB -1.222 30.659 31.823 0.096 0.000 0.842 50 V HN 0.320 8.611 8.190 0.168 0.000 0.494 51 G N 5.882 114.677 108.800 -0.009 0.000 2.259 51 G HA2 -0.299 3.671 3.960 0.017 0.000 0.217 51 G HA3 -0.299 3.680 3.960 0.031 0.000 0.217 51 G C -0.695 174.155 174.900 -0.084 0.000 1.001 51 G CA -0.443 44.648 45.100 -0.015 0.000 0.627 51 G HN -0.067 8.218 8.290 -0.007 0.000 0.501 52 D N 3.777 124.065 120.400 -0.187 0.000 2.493 52 D HA -0.117 4.414 4.640 -0.181 0.000 0.240 52 D C -0.931 175.353 176.300 -0.026 0.000 1.142 52 D CA 2.834 56.745 54.000 -0.149 0.000 0.872 52 D CB 0.266 40.974 40.800 -0.153 0.000 1.173 52 D HN -0.331 7.816 8.370 -0.246 0.076 0.467 53 I N 3.042 123.597 120.570 -0.026 0.000 2.339 53 I HA 0.500 4.893 4.170 0.013 -0.215 0.290 53 I C -0.436 175.669 176.117 -0.020 0.000 0.994 53 I CA -0.984 60.312 61.300 -0.007 0.000 1.191 53 I CB 1.398 39.392 38.000 -0.009 0.000 1.343 53 I HN -0.397 7.787 8.210 -0.044 0.000 0.458 54 I N 7.726 128.275 120.570 -0.034 0.000 2.385 54 I HA 0.270 4.561 4.170 -0.054 -0.154 0.294 54 I C -0.601 175.475 176.117 -0.069 0.000 0.988 54 I CA 0.134 61.392 61.300 -0.070 0.000 1.265 54 I CB 1.157 39.069 38.000 -0.147 0.000 1.388 54 I HN 0.544 8.737 8.210 -0.027 0.000 0.480 55 K N 3.367 123.731 120.400 -0.059 0.000 2.354 55 K HA 0.290 4.581 4.320 -0.049 0.000 0.210 55 K C -0.240 176.327 176.600 -0.055 0.000 1.184 55 K CA 0.151 56.408 56.287 -0.050 0.000 0.880 55 K CB 2.666 35.145 32.500 -0.034 0.000 1.328 55 K HN 0.061 8.277 8.250 -0.055 0.000 0.466 56 E N -2.326 117.843 120.200 -0.052 0.000 2.367 56 E HA 0.503 4.940 4.350 -0.056 -0.121 0.273 56 E C -2.416 174.152 176.600 -0.054 0.000 0.903 56 E CA -1.686 54.684 56.400 -0.050 0.000 0.764 56 E CB 3.755 33.434 29.700 -0.036 0.000 1.252 56 E HN -0.613 7.719 8.360 -0.047 0.000 0.446 57 V N 2.326 122.208 119.914 -0.054 0.000 2.525 57 V HA 0.296 4.488 4.120 -0.047 -0.100 0.299 57 V C -0.529 175.542 176.094 -0.038 0.000 1.034 57 V CA -1.284 60.985 62.300 -0.051 0.000 0.863 57 V CB 2.491 34.272 31.823 -0.069 0.000 0.999 57 V HN 0.492 8.543 8.190 -0.052 0.108 0.423 58 N N 8.608 127.290 118.700 -0.030 0.000 2.678 58 N HA -0.278 4.451 4.740 -0.019 0.000 0.249 58 N C -0.087 175.410 175.510 -0.022 0.000 1.119 58 N CA 1.364 54.400 53.050 -0.023 0.000 0.718 58 N CB -0.942 37.532 38.487 -0.022 0.000 1.060 58 N HN 0.412 8.774 8.380 -0.029 0.000 0.552 59 G N -6.391 102.395 108.800 -0.024 0.000 2.204 59 G HA2 -0.323 3.625 3.960 -0.021 0.000 0.244 59 G HA3 -0.323 3.627 3.960 -0.018 0.000 0.244 59 G C -1.951 172.935 174.900 -0.024 0.000 1.062 59 G CA -0.042 45.045 45.100 -0.021 0.000 0.798 59 G HN 0.134 8.362 8.290 -0.026 0.047 0.496 60 Q N -0.732 119.051 119.800 -0.030 0.000 2.315 60 Q HA 0.405 4.729 4.340 -0.027 0.000 0.273 60 Q C -2.636 173.340 176.000 -0.040 0.000 1.053 60 Q CA -3.340 52.443 55.803 -0.032 0.000 0.817 60 Q CB 2.487 31.205 28.738 -0.032 0.000 1.326 60 Q HN -0.261 7.963 8.270 -0.034 0.026 0.423 61 P HA 0.108 4.501 4.420 -0.045 0.000 0.271 61 P C -0.266 177.001 177.300 -0.055 0.000 1.226 61 P CA -0.245 62.829 63.100 -0.043 0.000 0.765 61 P CB 0.577 32.257 31.700 -0.033 0.000 0.835 62 V N 0.378 120.248 119.914 -0.073 0.000 3.041 62 V HA -0.125 3.937 4.120 -0.098 0.000 0.260 62 V C 0.281 176.326 176.094 -0.081 0.000 1.105 62 V CA 0.254 62.495 62.300 -0.099 0.000 1.125 62 V CB 0.358 32.091 31.823 -0.149 0.000 0.730 62 V HN -0.439 7.708 8.190 -0.072 0.000 0.479 63 G N -0.008 108.756 108.800 -0.060 0.000 2.801 63 G HA2 -0.359 3.579 3.960 -0.036 0.000 0.244 63 G HA3 -0.359 3.578 3.960 -0.038 0.000 0.244 63 G C -0.895 173.978 174.900 -0.045 0.000 1.385 63 G CA 0.058 45.131 45.100 -0.044 0.000 0.894 63 G HN -0.161 8.055 8.290 -0.056 0.040 0.562 64 S N -0.372 115.311 115.700 -0.028 0.000 2.710 64 S HA -0.062 4.394 4.470 -0.023 0.000 0.224 64 S C -0.476 174.116 174.600 -0.013 0.000 0.948 64 S CA 0.659 58.847 58.200 -0.019 0.000 0.949 64 S CB 0.204 63.399 63.200 -0.009 0.000 0.778 64 S HN -0.009 8.288 8.310 -0.023 0.000 0.498 65 D N 3.869 124.256 120.400 -0.022 0.000 2.485 65 D HA 0.493 5.135 4.640 0.003 0.000 0.221 65 D C -1.037 175.253 176.300 -0.017 0.000 1.112 65 D CA -2.222 51.772 54.000 -0.011 0.000 0.911 65 D CB 1.013 41.807 40.800 -0.010 0.000 1.019 65 D HN -0.796 7.441 8.370 -0.034 0.113 0.516 66 P HA -0.126 4.270 4.420 -0.040 0.000 0.219 66 P C 1.230 178.585 177.300 0.092 0.000 1.150 66 P CA 1.768 64.897 63.100 0.049 0.000 0.814 66 P CB 0.705 32.487 31.700 0.137 0.000 0.787 67 R N -3.469 117.076 120.500 0.076 0.000 2.189 67 R HA -0.268 4.140 4.340 0.113 0.000 0.223 67 R C 1.156 177.492 176.300 0.060 0.000 1.092 67 R CA 2.541 58.688 56.100 0.080 0.000 0.989 67 R CB -1.056 29.278 30.300 0.057 0.000 0.876 67 R HN 0.409 8.714 8.270 0.058 0.000 0.457 68 A N -3.049 119.789 122.820 0.029 0.000 2.030 68 A HA -0.001 4.333 4.320 0.023 0.000 0.215 68 A C 1.202 178.783 177.584 -0.006 0.000 1.164 68 A CA 1.768 53.812 52.037 0.012 0.000 0.697 68 A CB 0.249 19.248 19.000 -0.003 0.000 0.827 68 A HN -0.629 7.390 8.150 0.020 0.143 0.457 69 L N -0.466 120.734 121.223 -0.037 0.000 2.005 69 L HA -0.335 3.947 4.340 -0.097 0.000 0.207 69 L C 1.451 178.294 176.870 -0.044 0.000 1.072 69 L CA 2.958 57.737 54.840 -0.102 0.000 0.744 69 L CB -0.392 41.505 42.059 -0.269 0.000 0.895 69 L HN -0.643 7.466 8.230 -0.033 0.102 0.433 70 Q N -2.916 116.917 119.800 0.056 0.000 2.376 70 Q HA -0.450 3.969 4.340 0.131 0.000 0.211 70 Q C 2.667 178.711 176.000 0.074 0.000 0.986 70 Q CA 3.272 59.152 55.803 0.128 0.000 0.886 70 Q CB -0.565 28.322 28.738 0.249 0.000 0.927 70 Q HN -0.468 7.853 8.270 0.085 0.000 0.457 71 E N -1.262 118.982 120.200 0.074 0.000 2.190 71 E HA -0.147 4.283 4.350 0.132 0.000 0.191 71 E C 1.674 178.293 176.600 0.032 0.000 0.978 71 E CA 1.917 58.364 56.400 0.078 0.000 0.839 71 E CB -0.209 29.529 29.700 0.065 0.000 0.787 71 E HN -0.064 8.154 8.360 0.057 0.177 0.473 72 L N -0.861 120.362 121.223 0.001 0.000 2.042 72 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 72 L C 1.764 178.623 176.870 -0.020 0.000 1.076 72 L CA 3.089 57.919 54.840 -0.016 0.000 0.749 72 L CB -0.733 41.303 42.059 -0.038 0.000 0.893 72 L HN -0.342 7.767 8.230 -0.006 0.118 0.432 73 L N -2.068 119.134 121.223 -0.034 0.000 2.056 73 L HA -0.368 3.950 4.340 -0.035 0.000 0.207 73 L C 2.007 178.858 176.870 -0.032 0.000 1.078 73 L CA 2.909 57.723 54.840 -0.043 0.000 0.749 73 L CB -0.749 41.270 42.059 -0.067 0.000 0.901 73 L HN -0.523 7.684 8.230 -0.039 0.000 0.433 74 R N -1.946 118.541 120.500 -0.021 0.000 2.174 74 R HA -0.423 4.100 4.340 0.037 -0.161 0.253 74 R C -0.229 176.093 176.300 0.037 0.000 1.165 74 R CA 3.105 59.231 56.100 0.044 0.000 0.984 74 R CB -0.148 30.240 30.300 0.146 0.000 0.873 74 R HN -0.522 7.729 8.270 -0.031 0.000 0.456 75 N N -3.376 115.337 118.700 0.021 0.000 2.546 75 N HA 0.077 4.828 4.740 0.019 0.000 0.286 75 N C -1.570 173.942 175.510 0.004 0.000 1.259 75 N CA -0.468 52.591 53.050 0.015 0.000 0.939 75 N CB 0.247 38.743 38.487 0.015 0.000 1.243 75 N HN -0.766 7.493 8.380 0.015 0.130 0.511 76 A N 1.442 124.262 122.820 -0.000 0.000 2.586 76 A HA 0.264 4.581 4.320 -0.005 0.000 0.320 76 A C -1.102 176.480 177.584 -0.003 0.000 1.281 76 A CA -1.123 50.911 52.037 -0.006 0.000 0.775 76 A CB 0.718 19.709 19.000 -0.014 0.000 1.122 76 A HN 0.197 8.210 8.150 0.001 0.138 0.470 77 S N 5.862 121.562 115.700 -0.001 0.000 2.525 77 S HA 0.051 4.521 4.470 0.001 0.000 0.278 77 S C 0.611 175.210 174.600 -0.001 0.000 1.234 77 S CA -0.415 57.785 58.200 0.001 0.000 1.058 77 S CB 0.499 63.701 63.200 0.003 0.000 0.983 77 S HN 0.419 8.729 8.310 -0.000 0.000 0.495 78 G N 6.121 114.920 108.800 -0.001 0.000 2.466 78 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.316 78 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.316 78 G C -1.611 173.288 174.900 -0.002 0.000 1.270 78 G CA -0.622 44.477 45.100 -0.001 0.000 0.982 78 G HN -0.395 7.895 8.290 0.000 0.000 0.506 79 S N 2.057 117.755 115.700 -0.002 0.000 2.437 79 S HA 0.036 4.687 4.470 -0.002 -0.182 0.304 79 S C -0.060 174.537 174.600 -0.005 0.000 1.167 79 S CA 0.533 58.731 58.200 -0.003 0.000 1.106 79 S CB 0.008 63.207 63.200 -0.002 0.000 1.099 79 S HN -0.005 8.304 8.310 -0.002 0.000 0.524 80 V N 7.402 127.312 119.914 -0.006 0.000 2.567 80 V HA -0.031 4.082 4.120 -0.011 0.000 0.289 80 V C -1.100 174.988 176.094 -0.010 0.000 1.049 80 V CA -1.229 61.065 62.300 -0.010 0.000 0.969 80 V CB 1.036 32.852 31.823 -0.013 0.000 0.995 80 V HN -0.161 8.026 8.190 -0.005 0.000 0.471 81 I N 5.041 125.603 120.570 -0.013 0.000 2.493 81 I HA 0.476 4.844 4.170 -0.009 -0.203 0.298 81 I C -0.914 175.191 176.117 -0.019 0.000 0.998 81 I CA -2.560 58.732 61.300 -0.013 0.000 1.137 81 I CB 2.269 40.261 38.000 -0.013 0.000 1.310 81 I HN -0.122 8.338 8.210 -0.016 -0.260 0.445 82 L N 3.570 124.782 121.223 -0.017 0.000 2.441 82 L HA 0.339 4.658 4.340 -0.035 0.000 0.270 82 L C -1.345 175.512 176.870 -0.022 0.000 0.973 82 L CA -1.034 53.791 54.840 -0.025 0.000 0.842 82 L CB 2.953 45.001 42.059 -0.018 0.000 1.239 82 L HN -0.034 8.273 8.230 -0.012 -0.084 0.406 83 K N 6.236 126.619 120.400 -0.028 0.000 2.250 83 K HA 0.149 4.612 4.320 -0.017 -0.153 0.285 83 K C -1.670 174.914 176.600 -0.026 0.000 1.097 83 K CA -0.366 55.907 56.287 -0.024 0.000 0.913 83 K CB -0.006 32.480 32.500 -0.025 0.000 1.179 83 K HN 0.151 8.380 8.250 -0.036 0.000 0.462 84 I N 5.254 125.812 120.570 -0.020 0.000 2.676 84 I HA 0.876 5.237 4.170 -0.026 -0.207 0.309 84 I C -1.222 174.885 176.117 -0.018 0.000 0.990 84 I CA -2.265 59.023 61.300 -0.022 0.000 1.168 84 I CB 1.570 39.557 38.000 -0.023 0.000 1.343 84 I HN -0.229 7.972 8.210 -0.015 0.000 0.482 85 L N 0.144 121.356 121.223 -0.019 0.000 2.469 85 L HA 0.339 4.675 4.340 -0.007 0.000 0.256 85 L C -1.335 175.528 176.870 -0.011 0.000 1.006 85 L CA -0.756 54.077 54.840 -0.012 0.000 0.832 85 L CB 4.493 46.546 42.059 -0.010 0.000 1.421 85 L HN 0.554 8.667 8.230 -0.024 0.103 0.410 86 S N -0.652 115.048 115.700 -0.000 0.000 2.652 86 S HA 0.097 4.570 4.470 0.003 0.000 0.267 86 S C -0.197 174.408 174.600 0.008 0.000 1.201 86 S CA -0.274 57.931 58.200 0.008 0.000 0.996 86 S CB 1.456 64.669 63.200 0.020 0.000 1.054 86 S HN -0.001 8.310 8.310 0.003 0.000 0.561 87 G N -2.154 106.656 108.800 0.015 0.000 2.364 87 G HA2 0.189 4.156 3.960 0.011 0.000 0.286 87 G HA3 0.189 4.156 3.960 0.012 0.000 0.286 87 G C -2.268 172.643 174.900 0.020 0.000 1.241 87 G CA -0.224 44.884 45.100 0.014 0.000 0.887 87 G HN 0.029 8.332 8.290 0.023 0.000 0.484 88 P HA -0.029 4.402 4.420 0.018 0.000 0.230 88 P C -0.188 177.127 177.300 0.025 0.000 1.158 88 P CA 0.185 63.296 63.100 0.019 0.000 0.769 88 P CB 0.406 32.116 31.700 0.015 0.000 0.807 89 S N 0.521 116.239 115.700 0.030 0.000 3.448 89 S HA -0.217 4.274 4.470 0.035 0.000 0.408 89 S C -0.136 174.492 174.600 0.046 0.000 1.128 89 S CA 0.469 58.693 58.200 0.040 0.000 1.339 89 S CB 0.308 63.538 63.200 0.049 0.000 0.915 89 S HN -0.215 8.052 8.310 0.026 0.059 0.546 90 S N 3.979 119.701 115.700 0.036 0.000 2.563 90 S HA -0.126 4.360 4.470 0.027 0.000 0.284 90 S C 0.790 175.412 174.600 0.037 0.000 1.331 90 S CA 1.094 59.312 58.200 0.031 0.000 1.047 90 S CB 0.432 63.645 63.200 0.022 0.000 0.859 90 S HN 0.080 8.409 8.310 0.032 0.000 0.514 91 G N 0.000 108.816 108.800 0.027 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 91 G CA 0.000 45.110 45.100 0.017 0.000 0.502 91 G HN 0.000 8.303 8.290 0.022 0.000 0.925