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 2k5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSLAGIDMG RILLDLSNEV IKQLDDLEVQ RNLPRADLLR EAVDQYLINQ DATA SEQUENCE SQTARTSVPG IWQGCEEDGV EYQRKLREEW 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 3.021 121.721 118.700 0.000 0.000 2.555 2 N HA 0.099 4.839 4.740 0.000 0.000 0.244 2 N C 0.145 175.655 175.510 0.000 0.000 1.114 2 N CA -0.021 53.029 53.050 0.000 0.000 0.963 2 N CB 0.375 38.862 38.487 0.000 0.000 1.276 2 N HN 0.272 8.652 8.380 0.000 0.000 0.510 3 S N 2.935 118.635 115.700 0.000 0.000 2.447 3 S HA -0.227 4.243 4.470 0.000 0.000 0.233 3 S C -0.152 174.448 174.600 0.001 0.000 1.006 3 S CA 0.678 58.878 58.200 0.000 0.000 0.957 3 S CB 0.482 63.682 63.200 0.000 0.000 0.773 3 S HN 0.336 8.646 8.310 0.000 0.000 0.507 4 L N 0.221 121.444 121.223 0.001 0.000 3.181 4 L HA -0.232 4.108 4.340 0.001 0.000 0.603 4 L C 0.259 177.130 176.870 0.001 0.000 1.006 4 L CA -0.123 54.717 54.840 0.001 0.000 1.280 4 L CB -0.549 41.510 42.059 0.001 0.000 1.439 4 L HN -0.368 7.830 8.230 0.000 0.032 0.722 5 A N 3.416 126.237 122.820 0.001 0.000 1.933 5 A HA -0.165 4.155 4.320 0.001 0.000 0.218 5 A C 0.037 177.622 177.584 0.001 0.000 1.175 5 A CA 1.101 53.139 52.037 0.001 0.000 0.628 5 A CB 0.487 19.488 19.000 0.001 0.000 0.814 5 A HN 0.092 8.242 8.150 0.001 0.000 0.444 6 G N -3.300 105.501 108.800 0.001 0.000 2.367 6 G HA2 0.181 4.142 3.960 0.002 0.000 0.314 6 G HA3 0.181 4.142 3.960 0.002 0.000 0.314 6 G C -1.266 173.635 174.900 0.002 0.000 1.130 6 G CA -1.306 43.795 45.100 0.002 0.000 0.864 6 G HN -0.432 7.859 8.290 0.001 0.000 0.486 7 I N -0.761 119.810 120.570 0.002 0.000 2.353 7 I HA 0.063 4.234 4.170 0.001 0.000 0.293 7 I C -0.880 175.238 176.117 0.002 0.000 0.992 7 I CA 0.048 61.349 61.300 0.002 0.000 1.268 7 I CB 0.601 38.602 38.000 0.001 0.000 1.387 7 I HN 0.130 8.341 8.210 0.002 0.000 0.478 8 D N 2.242 122.643 120.400 0.002 0.000 2.772 8 D HA -0.272 4.369 4.640 0.002 0.000 0.233 8 D C -1.226 175.076 176.300 0.003 0.000 1.143 8 D CA 1.508 55.509 54.000 0.002 0.000 0.700 8 D CB -0.965 39.836 40.800 0.002 0.000 1.076 8 D HN 0.362 8.733 8.370 0.002 0.000 0.430 9 M N -0.502 119.100 119.600 0.003 0.000 2.253 9 M HA 0.152 4.634 4.480 0.004 0.000 0.314 9 M C -0.065 176.237 176.300 0.003 0.000 1.019 9 M CA -0.318 54.984 55.300 0.003 0.000 0.932 9 M CB 1.964 34.565 32.600 0.003 0.000 1.606 9 M HN -0.431 7.852 8.290 0.002 0.008 0.430 10 G N 2.358 111.160 108.800 0.003 0.000 2.543 10 G HA2 0.180 4.141 3.960 0.002 0.000 0.290 10 G HA3 0.180 4.141 3.960 0.003 0.000 0.290 10 G C -1.398 173.503 174.900 0.002 0.000 1.310 10 G CA -0.773 44.329 45.100 0.003 0.000 1.025 10 G HN 0.126 8.419 8.290 0.004 0.000 0.502 11 R N -2.532 117.968 120.500 0.002 0.000 2.651 11 R HA 0.381 4.721 4.340 0.001 0.000 0.278 11 R C -1.135 175.165 176.300 -0.000 0.000 1.010 11 R CA -0.859 55.241 56.100 0.001 0.000 0.896 11 R CB 1.314 31.614 30.300 0.000 0.000 1.211 11 R HN -0.100 8.171 8.270 0.001 0.000 0.456 12 I N 2.116 122.685 120.570 -0.001 0.000 2.828 12 I HA 0.268 4.437 4.170 -0.002 0.000 0.302 12 I C -1.316 174.798 176.117 -0.004 0.000 1.101 12 I CA -0.880 60.419 61.300 -0.003 0.000 1.031 12 I CB 2.565 40.563 38.000 -0.003 0.000 1.231 12 I HN 0.222 8.431 8.210 -0.001 0.000 0.427 13 L N 3.757 124.977 121.223 -0.005 0.000 2.357 13 L HA 0.256 4.592 4.340 -0.006 0.000 0.273 13 L C -1.030 175.835 176.870 -0.009 0.000 1.080 13 L CA -0.581 54.255 54.840 -0.006 0.000 0.803 13 L CB 0.595 42.650 42.059 -0.006 0.000 1.174 13 L HN -0.024 8.203 8.230 -0.005 0.000 0.443 14 L N 2.610 123.827 121.223 -0.010 0.000 2.385 14 L HA 0.177 4.508 4.340 -0.016 0.000 0.273 14 L C -1.042 175.820 176.870 -0.013 0.000 0.990 14 L CA -0.377 54.455 54.840 -0.014 0.000 0.821 14 L CB 1.810 43.860 42.059 -0.016 0.000 1.279 14 L HN 0.123 8.348 8.230 -0.009 0.000 0.412 15 D N 4.591 124.982 120.400 -0.014 0.000 2.392 15 D HA 0.276 4.909 4.640 -0.011 0.000 0.228 15 D C -1.011 175.280 176.300 -0.015 0.000 1.074 15 D CA -0.141 53.852 54.000 -0.013 0.000 0.838 15 D CB 0.415 41.208 40.800 -0.012 0.000 1.067 15 D HN 0.087 8.447 8.370 -0.017 0.000 0.511 16 L N 1.385 122.600 121.223 -0.013 0.000 2.388 16 L HA 0.296 4.627 4.340 -0.015 0.000 0.264 16 L C -0.090 176.774 176.870 -0.010 0.000 0.998 16 L CA -0.611 54.221 54.840 -0.013 0.000 0.817 16 L CB 2.727 44.777 42.059 -0.014 0.000 1.338 16 L HN 0.124 8.348 8.230 -0.011 0.000 0.414 17 S N 1.719 117.413 115.700 -0.010 0.000 2.589 17 S HA -0.032 4.434 4.470 -0.007 0.000 0.265 17 S C 0.693 175.289 174.600 -0.007 0.000 1.342 17 S CA -0.266 57.929 58.200 -0.008 0.000 1.005 17 S CB 1.173 64.369 63.200 -0.008 0.000 0.909 17 S HN 0.212 8.515 8.310 -0.012 0.000 0.555 18 N N 3.174 121.870 118.700 -0.006 0.000 2.166 18 N HA -0.302 4.435 4.740 -0.005 0.000 0.186 18 N C 1.775 177.282 175.510 -0.005 0.000 1.019 18 N CA 3.209 56.256 53.050 -0.005 0.000 0.856 18 N CB -0.113 38.371 38.487 -0.004 0.000 0.993 18 N HN 0.511 8.888 8.380 -0.005 0.000 0.426 19 E N -1.157 119.040 120.200 -0.005 0.000 2.160 19 E HA -0.237 4.110 4.350 -0.004 0.000 0.195 19 E C 2.223 178.820 176.600 -0.005 0.000 0.991 19 E CA 2.871 59.269 56.400 -0.005 0.000 0.810 19 E CB -0.707 28.990 29.700 -0.005 0.000 0.742 19 E HN 0.574 8.923 8.360 -0.005 0.008 0.466 20 V N -0.026 119.884 119.914 -0.007 0.000 2.358 20 V HA -0.446 3.670 4.120 -0.007 0.000 0.246 20 V C 1.382 177.472 176.094 -0.007 0.000 1.047 20 V CA 3.617 65.912 62.300 -0.008 0.000 1.035 20 V CB -0.152 31.665 31.823 -0.010 0.000 0.658 20 V HN -0.801 7.268 8.190 -0.007 0.117 0.452 21 I N -0.173 120.394 120.570 -0.006 0.000 2.248 21 I HA -0.620 3.546 4.170 -0.006 0.000 0.248 21 I C 2.057 178.172 176.117 -0.004 0.000 1.107 21 I CA 4.318 65.615 61.300 -0.005 0.000 1.373 21 I CB -0.851 37.146 38.000 -0.005 0.000 1.055 21 I HN -0.659 7.466 8.210 -0.006 0.081 0.418 22 K N -1.117 119.281 120.400 -0.004 0.000 2.057 22 K HA -0.367 3.952 4.320 -0.003 0.000 0.206 22 K C 2.472 179.071 176.600 -0.003 0.000 1.050 22 K CA 3.927 60.212 56.287 -0.003 0.000 0.935 22 K CB -0.516 31.983 32.500 -0.003 0.000 0.715 22 K HN -0.514 7.633 8.250 -0.004 0.100 0.439 23 Q N -0.464 119.334 119.800 -0.003 0.000 2.050 23 Q HA -0.269 4.069 4.340 -0.002 0.000 0.202 23 Q C 2.660 178.658 176.000 -0.003 0.000 0.980 23 Q CA 3.079 58.880 55.803 -0.003 0.000 0.840 23 Q CB -0.237 28.498 28.738 -0.004 0.000 0.898 23 Q HN -0.742 7.425 8.270 -0.004 0.100 0.424 24 L N -0.722 120.499 121.223 -0.004 0.000 2.046 24 L HA -0.460 3.879 4.340 -0.003 0.000 0.208 24 L C 2.013 178.882 176.870 -0.002 0.000 1.077 24 L CA 2.952 57.790 54.840 -0.003 0.000 0.747 24 L CB -0.428 41.628 42.059 -0.005 0.000 0.896 24 L HN 0.266 8.493 8.230 -0.005 0.000 0.432 25 D N -0.579 119.820 120.400 -0.002 0.000 2.104 25 D HA -0.406 4.330 4.640 -0.001 -0.096 0.194 25 D C 1.754 178.053 176.300 -0.001 0.000 0.994 25 D CA 3.660 57.659 54.000 -0.002 0.000 0.830 25 D CB -0.402 40.397 40.800 -0.002 0.000 0.959 25 D HN 0.051 8.419 8.370 -0.003 0.000 0.452 26 D N -0.283 120.116 120.400 -0.001 0.000 2.123 26 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 26 D C 2.502 178.802 176.300 0.000 0.000 0.992 26 D CA 3.026 57.026 54.000 -0.000 0.000 0.833 26 D CB 0.012 40.812 40.800 -0.000 0.000 0.954 26 D HN -0.499 7.870 8.370 -0.001 0.000 0.455 27 L N -1.379 119.844 121.223 0.000 0.000 2.141 27 L HA -0.355 4.166 4.340 0.001 -0.180 0.209 27 L C 2.341 179.212 176.870 0.001 0.000 1.094 27 L CA 3.042 57.882 54.840 0.001 0.000 0.763 27 L CB 0.078 42.138 42.059 0.001 0.000 0.908 27 L HN -0.508 7.644 8.230 -0.000 0.078 0.437 28 E N -0.283 119.917 120.200 0.000 0.000 2.106 28 E HA -0.284 4.127 4.350 0.001 -0.061 0.192 28 E C 2.834 179.434 176.600 0.001 0.000 0.984 28 E CA 2.959 59.359 56.400 0.001 0.000 0.806 28 E CB 0.062 29.762 29.700 -0.000 0.000 0.750 28 E HN 0.157 8.300 8.360 -0.000 0.217 0.458 29 V N -0.017 119.897 119.914 0.000 0.000 2.261 29 V HA -0.446 3.674 4.120 0.000 0.000 0.246 29 V C 1.944 178.038 176.094 0.001 0.000 1.047 29 V CA 3.936 66.237 62.300 0.001 0.000 1.015 29 V CB 0.036 31.859 31.823 0.000 0.000 0.642 29 V HN 0.158 8.258 8.190 0.000 0.089 0.446 30 Q N -1.429 118.372 119.800 0.001 0.000 2.124 30 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 30 Q C 1.939 177.940 176.000 0.002 0.000 0.977 30 Q CA 2.468 58.272 55.803 0.001 0.000 0.850 30 Q CB -0.036 28.703 28.738 0.002 0.000 0.901 30 Q HN -0.416 7.854 8.270 0.001 0.000 0.429 31 R N -3.212 117.289 120.500 0.002 0.000 2.246 31 R HA 0.039 4.380 4.340 0.002 0.000 0.199 31 R C -0.321 175.980 176.300 0.002 0.000 0.984 31 R CA -0.699 55.402 56.100 0.002 0.000 1.015 31 R CB 0.455 30.756 30.300 0.003 0.000 0.930 31 R HN -0.310 7.954 8.270 0.002 0.007 0.475 32 N N -3.929 114.771 118.700 0.001 0.000 2.735 32 N HA -0.432 4.334 4.740 0.001 -0.025 0.248 32 N C -1.547 173.964 175.510 0.001 0.000 1.083 32 N CA 1.408 54.459 53.050 0.001 0.000 0.703 32 N CB -2.235 36.252 38.487 0.001 0.000 1.005 32 N HN 0.206 8.333 8.380 0.001 0.253 0.550 33 L N -2.147 119.077 121.223 0.001 0.000 2.393 33 L HA 0.560 4.901 4.340 0.001 0.000 0.260 33 L C -2.321 174.550 176.870 0.001 0.000 1.002 33 L CA -3.113 51.727 54.840 0.001 0.000 0.818 33 L CB 3.190 45.250 42.059 0.002 0.000 1.369 33 L HN -0.554 7.672 8.230 0.001 0.005 0.412 34 P HA 0.191 4.611 4.420 0.000 0.000 0.269 34 P C 0.728 178.028 177.300 0.000 0.000 1.215 34 P CA -0.651 62.449 63.100 0.000 0.000 0.780 34 P CB 0.954 32.654 31.700 0.000 0.000 0.898 35 R N 2.157 122.657 120.500 -0.001 0.000 2.081 35 R HA -0.451 3.889 4.340 -0.001 0.000 0.235 35 R C 1.630 177.929 176.300 -0.001 0.000 1.131 35 R CA 4.014 60.113 56.100 -0.001 0.000 0.960 35 R CB -1.307 28.991 30.300 -0.003 0.000 0.856 35 R HN 0.147 8.476 8.270 -0.001 -0.060 0.436 36 A N -0.041 122.778 122.820 -0.001 0.000 1.927 36 A HA -0.334 3.985 4.320 -0.001 0.000 0.220 36 A C 1.792 179.377 177.584 0.002 0.000 1.185 36 A CA 2.964 55.001 52.037 -0.000 0.000 0.639 36 A CB -1.198 17.802 19.000 0.000 0.000 0.820 36 A HN 0.232 8.381 8.150 -0.001 0.000 0.451 37 D N -2.422 117.979 120.400 0.002 0.000 2.144 37 D HA -0.239 4.404 4.640 0.004 0.000 0.200 37 D C 2.104 178.407 176.300 0.005 0.000 0.978 37 D CA 2.865 56.867 54.000 0.004 0.000 0.833 37 D CB -0.111 40.691 40.800 0.003 0.000 0.961 37 D HN -0.495 7.784 8.370 0.002 0.091 0.470 38 L N -0.936 120.289 121.223 0.004 0.000 2.056 38 L HA -0.297 4.046 4.340 0.006 0.000 0.207 38 L C 2.153 179.026 176.870 0.005 0.000 1.078 38 L CA 2.624 57.467 54.840 0.005 0.000 0.749 38 L CB -0.076 41.985 42.059 0.002 0.000 0.901 38 L HN -0.833 7.295 8.230 0.002 0.104 0.433 39 L N -1.807 119.417 121.223 0.002 0.000 2.017 39 L HA -0.479 3.859 4.340 -0.003 0.000 0.208 39 L C 1.956 178.830 176.870 0.006 0.000 1.073 39 L CA 3.344 58.184 54.840 -0.000 0.000 0.745 39 L CB -0.737 41.320 42.059 -0.004 0.000 0.894 39 L HN 0.619 8.739 8.230 0.001 0.111 0.432 40 R N -1.111 119.394 120.500 0.008 0.000 2.091 40 R HA -0.474 3.874 4.340 0.014 0.000 0.238 40 R C 2.138 178.450 176.300 0.020 0.000 1.136 40 R CA 3.730 59.838 56.100 0.013 0.000 0.959 40 R CB -0.275 30.031 30.300 0.010 0.000 0.856 40 R HN -0.067 8.206 8.270 0.006 0.000 0.437 41 E N -1.846 118.365 120.200 0.018 0.000 2.106 41 E HA -0.276 4.087 4.350 0.023 0.000 0.192 41 E C 2.207 178.827 176.600 0.033 0.000 0.984 41 E CA 2.588 59.001 56.400 0.022 0.000 0.806 41 E CB -0.521 29.189 29.700 0.017 0.000 0.750 41 E HN -0.632 7.734 8.360 0.013 0.001 0.458 42 A N 0.230 123.067 122.820 0.030 0.000 1.883 42 A HA -0.248 4.099 4.320 0.046 0.000 0.217 42 A C 2.394 180.021 177.584 0.073 0.000 1.186 42 A CA 3.187 55.248 52.037 0.039 0.000 0.624 42 A CB -0.772 18.236 19.000 0.013 0.000 0.822 42 A HN -0.089 7.967 8.150 0.020 0.106 0.444 43 V N -0.774 119.176 119.914 0.059 0.000 2.261 43 V HA -0.648 3.547 4.120 0.125 0.000 0.246 43 V C 1.509 177.679 176.094 0.127 0.000 1.047 43 V CA 4.785 67.144 62.300 0.098 0.000 1.015 43 V CB -0.337 31.521 31.823 0.057 0.000 0.642 43 V HN -0.113 8.098 8.190 0.035 0.000 0.446 44 D N -1.137 119.307 120.400 0.074 0.000 2.133 44 D HA -0.392 4.278 4.640 0.050 0.000 0.195 44 D C 2.403 178.736 176.300 0.055 0.000 0.997 44 D CA 3.586 57.619 54.000 0.054 0.000 0.840 44 D CB -0.160 40.660 40.800 0.033 0.000 0.947 44 D HN -0.329 8.074 8.370 0.055 0.000 0.452 45 Q N -1.094 118.746 119.800 0.066 0.000 2.119 45 Q HA -0.314 4.044 4.340 0.031 0.000 0.201 45 Q C 2.454 178.501 176.000 0.078 0.000 0.972 45 Q CA 3.026 58.864 55.803 0.059 0.000 0.847 45 Q CB 0.223 28.998 28.738 0.061 0.000 0.903 45 Q HN 0.028 8.232 8.270 0.067 0.107 0.433 46 Y N 1.575 121.875 120.300 -0.000 0.000 2.145 46 Y HA -0.406 4.143 4.550 -0.000 0.000 0.286 46 Y C 1.682 177.582 175.900 -0.001 0.000 1.145 46 Y CA 3.439 61.539 58.100 -0.000 0.000 1.148 46 Y CB -0.038 38.422 38.460 -0.000 0.000 0.981 46 Y HN -0.104 8.217 8.280 0.231 0.098 0.507 47 L N -1.397 119.801 121.223 -0.042 0.000 2.046 47 L HA -0.490 3.715 4.340 -0.226 0.000 0.208 47 L C 2.134 178.920 176.870 -0.141 0.000 1.077 47 L CA 3.560 58.328 54.840 -0.120 0.000 0.747 47 L CB -0.298 41.761 42.059 0.000 0.000 0.896 47 L HN 0.359 8.666 8.230 0.129 0.000 0.432 48 I N -1.123 119.398 120.570 -0.081 0.000 2.226 48 I HA -0.490 3.646 4.170 -0.058 0.000 0.245 48 I C 2.216 178.274 176.117 -0.099 0.000 1.100 48 I CA 3.559 64.818 61.300 -0.067 0.000 1.374 48 I CB -0.174 37.807 38.000 -0.032 0.000 1.057 48 I HN -0.074 8.113 8.210 -0.039 0.000 0.413 49 N N -0.980 117.642 118.700 -0.130 0.000 2.142 49 N HA -0.243 4.445 4.740 -0.087 0.000 0.186 49 N C 1.464 176.857 175.510 -0.195 0.000 1.023 49 N CA 2.338 55.306 53.050 -0.137 0.000 0.852 49 N CB 0.101 38.517 38.487 -0.118 0.000 0.998 49 N HN -0.336 7.970 8.380 -0.123 0.000 0.424 50 Q N -2.379 117.220 119.800 -0.334 0.000 2.084 50 Q HA -0.129 4.043 4.340 -0.280 0.000 0.202 50 Q C 1.067 176.964 176.000 -0.171 0.000 0.978 50 Q CA 1.868 57.480 55.803 -0.319 0.000 0.844 50 Q CB 0.948 29.398 28.738 -0.480 0.000 0.898 50 Q HN -0.019 7.915 8.270 -0.438 0.073 0.426 51 S N -2.796 112.819 115.700 -0.141 0.000 2.498 51 S HA 0.250 4.675 4.470 -0.076 0.000 0.324 51 S C -1.344 173.216 174.600 -0.067 0.000 1.071 51 S CA -0.654 57.494 58.200 -0.086 0.000 1.113 51 S CB 1.247 64.406 63.200 -0.069 0.000 0.976 51 S HN 0.088 8.191 8.310 -0.163 0.109 0.462 52 Q N 4.699 124.466 119.800 -0.054 0.000 2.241 52 Q HA 0.093 4.411 4.340 -0.037 0.000 0.184 52 Q C -0.933 175.047 176.000 -0.032 0.000 0.712 52 Q CA 0.957 56.735 55.803 -0.041 0.000 0.863 52 Q CB 1.495 30.207 28.738 -0.043 0.000 1.256 52 Q HN 0.577 8.815 8.270 -0.053 0.000 0.409 53 T N -1.266 113.268 114.554 -0.033 0.000 2.843 53 T HA 0.201 4.537 4.350 -0.023 0.000 0.302 53 T C -1.441 173.244 174.700 -0.026 0.000 1.232 53 T CA -0.550 61.535 62.100 -0.026 0.000 1.009 53 T CB 1.227 70.082 68.868 -0.022 0.000 1.254 53 T HN -0.583 7.633 8.240 -0.040 0.000 0.504 54 A N 2.854 125.662 122.820 -0.021 0.000 2.664 54 A HA 0.401 4.709 4.320 -0.020 0.000 0.222 54 A C -0.320 177.256 177.584 -0.014 0.000 1.320 54 A CA -0.070 51.955 52.037 -0.019 0.000 1.029 54 A CB 1.543 20.531 19.000 -0.021 0.000 1.318 54 A HN 0.204 8.343 8.150 -0.018 0.000 0.589 55 R N -1.259 119.233 120.500 -0.013 0.000 2.096 55 R HA -0.240 4.095 4.340 -0.009 0.000 0.235 55 R C 1.533 177.828 176.300 -0.007 0.000 1.127 55 R CA 2.340 58.434 56.100 -0.010 0.000 0.968 55 R CB 0.179 30.474 30.300 -0.009 0.000 0.861 55 R HN -0.415 7.846 8.270 -0.014 0.000 0.440 56 T N -0.510 114.039 114.554 -0.008 0.000 2.746 56 T HA -0.224 4.123 4.350 -0.004 0.000 0.267 56 T C -0.052 174.645 174.700 -0.004 0.000 1.039 56 T CA 2.647 64.743 62.100 -0.006 0.000 1.142 56 T CB 0.198 69.061 68.868 -0.008 0.000 0.866 56 T HN -0.211 8.012 8.240 -0.011 0.010 0.444 57 S N -0.102 115.594 115.700 -0.006 0.000 2.614 57 S HA 0.081 4.550 4.470 -0.001 0.000 0.265 57 S C -1.084 173.516 174.600 -0.001 0.000 1.303 57 S CA -0.462 57.736 58.200 -0.003 0.000 1.000 57 S CB 1.574 64.770 63.200 -0.006 0.000 0.935 57 S HN -0.361 7.943 8.310 -0.009 0.000 0.551 58 V N -3.879 116.037 119.914 0.004 0.000 2.962 58 V HA 0.406 4.529 4.120 0.004 0.000 0.313 58 V C -1.830 174.270 176.094 0.011 0.000 1.099 58 V CA -3.891 58.413 62.300 0.007 0.000 0.971 58 V CB 0.711 32.541 31.823 0.011 0.000 1.028 58 V HN -0.236 7.957 8.190 0.005 0.000 0.430 59 P HA -0.063 4.361 4.420 0.006 0.000 0.266 59 P C -0.109 177.213 177.300 0.037 0.000 1.186 59 P CA 0.096 63.206 63.100 0.017 0.000 0.767 59 P CB 0.455 32.167 31.700 0.019 0.000 0.820 60 G N 0.664 109.491 108.800 0.044 0.000 2.447 60 G HA2 0.033 4.021 3.960 0.048 0.000 0.269 60 G HA3 0.033 4.031 3.960 0.063 0.000 0.269 60 G C -0.671 174.287 174.900 0.097 0.000 1.455 60 G CA -0.825 44.312 45.100 0.062 0.000 1.061 60 G HN -0.093 8.216 8.290 0.032 0.000 0.545 61 I N 0.106 120.741 120.570 0.108 0.000 2.315 61 I HA -0.035 4.204 4.170 0.114 0.000 0.291 61 I C -0.841 175.403 176.117 0.211 0.000 1.006 61 I CA 0.457 61.830 61.300 0.120 0.000 1.265 61 I CB 0.152 38.191 38.000 0.066 0.000 1.387 61 I HN -0.001 8.264 8.210 0.092 0.000 0.475 62 W N 9.672 130.973 121.300 0.002 0.000 3.405 62 W HA 0.202 4.864 4.660 0.003 0.000 0.329 62 W C -1.372 175.148 176.519 0.003 0.000 1.142 62 W CA 0.311 57.657 57.345 0.002 0.000 1.235 62 W CB 1.345 30.806 29.460 0.002 0.000 1.341 62 W HN -0.051 8.270 8.180 0.235 0.000 0.481 63 Q N 4.887 124.201 119.800 -0.810 0.000 1.812 63 Q HA 0.126 4.069 4.340 -0.662 0.000 0.196 63 Q C 0.554 176.011 176.000 -0.906 0.000 0.679 63 Q CA 1.129 56.495 55.803 -0.727 0.000 0.793 63 Q CB 1.407 29.973 28.738 -0.287 0.000 1.215 63 Q HN 0.525 8.204 8.270 -0.985 0.000 0.412 64 G N 0.874 109.152 108.800 -0.870 0.000 2.383 64 G HA2 -0.374 3.295 3.960 -0.485 0.000 0.229 64 G HA3 -0.374 3.264 3.960 -0.537 0.000 0.229 64 G C -0.644 174.081 174.900 -0.292 0.000 1.089 64 G CA -0.052 44.719 45.100 -0.548 0.000 0.640 64 G HN 0.115 7.898 8.290 -0.845 0.000 0.510 65 C N -1.949 117.198 119.300 -0.256 0.000 0.168 65 C HA -0.443 3.937 4.460 -0.134 0.000 0.017 65 C C -0.366 174.556 174.990 -0.113 0.000 0.171 65 C CA 0.372 59.299 59.018 -0.152 0.000 0.499 65 C CB -0.028 27.638 27.740 -0.123 0.000 3.212 65 C HN -0.244 7.692 8.230 -0.311 0.107 1.118 66 E N -0.244 119.911 120.200 -0.076 0.000 2.513 66 E HA -0.364 3.961 4.350 -0.041 0.000 0.156 66 E C -1.742 174.827 176.600 -0.051 0.000 1.740 66 E CA 0.903 57.271 56.400 -0.054 0.000 0.646 66 E CB 0.024 29.695 29.700 -0.048 0.000 1.080 66 E HN 0.269 8.587 8.360 -0.069 0.000 0.345 67 E N 0.829 121.002 120.200 -0.045 0.000 2.283 67 E HA 0.051 4.377 4.350 -0.041 0.000 0.271 67 E C -0.037 176.551 176.600 -0.019 0.000 1.031 67 E CA -0.341 56.038 56.400 -0.036 0.000 0.868 67 E CB 0.779 30.458 29.700 -0.035 0.000 1.094 67 E HN -0.180 8.154 8.360 -0.042 0.000 0.401 68 D N 0.691 121.084 120.400 -0.012 0.000 2.398 68 D HA -0.047 4.592 4.640 -0.001 0.000 0.247 68 D C 0.218 176.521 176.300 0.005 0.000 1.227 68 D CA -0.389 53.610 54.000 -0.002 0.000 0.980 68 D CB 0.645 41.446 40.800 0.001 0.000 1.106 68 D HN -0.100 8.262 8.370 -0.014 0.000 0.493 69 G N -2.834 105.974 108.800 0.013 0.000 2.606 69 G HA2 0.179 4.151 3.960 0.020 0.000 0.300 69 G HA3 0.179 4.153 3.960 0.023 0.000 0.300 69 G C -0.190 174.730 174.900 0.033 0.000 1.360 69 G CA -0.554 44.559 45.100 0.022 0.000 0.783 69 G HN 0.205 8.504 8.290 0.014 0.000 0.484 70 V N -3.777 116.165 119.914 0.046 0.000 2.490 70 V HA -0.074 4.073 4.120 0.044 0.000 0.250 70 V C -0.373 175.777 176.094 0.093 0.000 1.061 70 V CA 1.853 64.192 62.300 0.065 0.000 1.064 70 V CB -0.030 31.845 31.823 0.087 0.000 0.670 70 V HN 0.245 8.463 8.190 0.046 0.000 0.461 71 E N -3.461 116.790 120.200 0.084 0.000 2.389 71 E HA -0.356 4.026 4.350 0.053 0.000 0.243 71 E C -1.800 174.886 176.600 0.143 0.000 1.154 71 E CA 0.763 57.212 56.400 0.081 0.000 0.723 71 E CB -1.708 28.028 29.700 0.060 0.000 1.261 71 E HN 0.302 8.683 8.360 0.066 0.019 0.390 72 Y N -1.691 118.609 120.300 -0.000 0.000 2.609 72 Y HA 0.275 4.822 4.550 -0.005 0.000 0.350 72 Y C -1.427 174.470 175.900 -0.005 0.000 1.050 72 Y CA -0.157 57.941 58.100 -0.004 0.000 1.290 72 Y CB 0.048 38.505 38.460 -0.005 0.000 1.094 72 Y HN -0.246 8.130 8.280 0.169 0.005 0.583 73 Q N 3.835 123.430 119.800 -0.342 0.000 1.749 73 Q HA 0.131 4.277 4.340 -0.323 0.000 0.148 73 Q C -0.463 175.346 176.000 -0.317 0.000 0.429 73 Q CA -0.543 55.084 55.803 -0.293 0.000 0.698 73 Q CB 1.785 30.459 28.738 -0.106 0.000 0.863 73 Q HN -0.117 7.998 8.270 -0.258 0.000 0.272 74 R N -1.436 118.954 120.500 -0.183 0.000 3.853 74 R HA -0.433 3.849 4.340 -0.097 0.000 0.440 74 R C 0.944 177.151 176.300 -0.155 0.000 0.241 74 R CA 1.765 57.777 56.100 -0.147 0.000 1.395 74 R CB -1.683 28.523 30.300 -0.157 0.000 0.984 74 R HN 0.150 8.344 8.270 -0.126 0.000 0.570 75 K N -2.628 117.679 120.400 -0.155 0.000 2.158 75 K HA -0.369 3.880 4.320 -0.118 0.000 0.151 75 K C 0.859 177.384 176.600 -0.124 0.000 0.850 75 K CA 2.257 58.458 56.287 -0.143 0.000 0.360 75 K CB -1.508 30.882 32.500 -0.182 0.000 0.730 75 K HN 0.287 8.448 8.250 -0.149 0.000 0.797 76 L N -4.346 116.779 121.223 -0.163 0.000 2.912 76 L HA 0.380 4.662 4.340 -0.098 0.000 0.240 76 L C 0.360 177.165 176.870 -0.108 0.000 1.262 76 L CA -0.237 54.510 54.840 -0.155 0.000 1.058 76 L CB -1.915 39.984 42.059 -0.267 0.000 1.383 76 L HN -0.151 7.957 8.230 -0.203 0.000 0.512 77 R N 1.402 121.861 120.500 -0.067 0.000 2.091 77 R HA -0.321 4.037 4.340 0.031 0.000 0.238 77 R C 0.194 176.541 176.300 0.078 0.000 1.136 77 R CA 2.127 58.231 56.100 0.008 0.000 0.959 77 R CB 0.417 30.707 30.300 -0.017 0.000 0.856 77 R HN 0.225 8.235 8.270 -0.088 0.207 0.437 78 E N -1.674 118.553 120.200 0.046 0.000 2.383 78 E HA -0.154 4.233 4.350 0.063 0.000 0.264 78 E C -1.097 175.569 176.600 0.109 0.000 1.050 78 E CA 0.531 56.968 56.400 0.062 0.000 0.896 78 E CB 0.320 30.038 29.700 0.029 0.000 0.982 78 E HN -0.068 8.297 8.360 0.009 0.000 0.424 79 E N -0.961 119.304 120.200 0.109 0.000 2.246 79 E HA -0.361 4.041 4.350 0.087 0.000 0.211 79 E C -1.798 174.962 176.600 0.268 0.000 1.278 79 E CA 1.009 57.487 56.400 0.130 0.000 0.694 79 E CB -1.507 28.254 29.700 0.102 0.000 1.166 79 E HN 0.418 8.825 8.360 0.078 0.000 0.370 80 W N 0.000 121.292 121.300 -0.014 0.000 2.388 80 W HA 0.000 4.654 4.660 -0.011 0.000 0.303 80 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 80 W CB 0.000 29.451 29.460 -0.016 0.000 1.126 80 W HN 0.000 8.286 8.180 0.176 0.000 0.535