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 1eij_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQQLEMQKK QIMMQILTPE ARSRLANLRL TRPDFVEQIE LQLIQLAQMG DATA SEQUENCE RVRSKITDEQ LKELLKRVAG KK 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 0.000 1 M C 0.000 176.300 176.300 0.001 0.000 0.000 1 M CA 0.000 55.300 55.300 0.000 0.000 0.000 1 M CB 0.000 32.600 32.600 0.000 0.000 0.000 2 R N 0.866 121.366 120.500 0.001 0.000 3.777 2 R HA -0.399 3.941 4.340 0.001 0.000 0.525 2 R C 1.013 177.313 176.300 0.001 0.000 0.241 2 R CA 1.507 57.608 56.100 0.001 0.000 1.635 2 R CB -0.120 30.180 30.300 0.001 0.000 1.033 2 R HN 0.402 8.673 8.270 0.000 0.000 0.552 3 Q N -2.807 116.993 119.800 0.001 0.000 2.171 3 Q HA -0.422 3.919 4.340 0.001 0.000 0.177 3 Q C 0.184 176.184 176.000 0.001 0.000 2.915 3 Q CA 2.665 58.469 55.803 0.001 0.000 0.195 3 Q CB -1.411 27.328 28.738 0.001 0.000 0.201 3 Q HN 0.587 8.858 8.270 0.001 0.000 0.378 4 Q N -3.160 116.641 119.800 0.001 0.000 2.163 4 Q HA -0.060 4.281 4.340 0.001 0.000 0.198 4 Q C 0.515 176.516 176.000 0.001 0.000 0.954 4 Q CA 0.810 56.614 55.803 0.001 0.000 0.851 4 Q CB 0.988 29.727 28.738 0.001 0.000 0.928 4 Q HN 0.124 8.329 8.270 0.001 0.065 0.459 5 L N 1.021 122.245 121.223 0.000 0.000 2.827 5 L HA -0.279 4.061 4.340 0.000 0.000 0.280 5 L C 0.648 177.518 176.870 0.000 0.000 1.122 5 L CA 0.790 55.630 54.840 0.000 0.000 1.044 5 L CB -2.188 39.871 42.059 0.000 0.000 1.402 5 L HN -0.547 7.683 8.230 0.001 0.000 0.467 6 E N 4.342 124.542 120.200 0.000 0.000 3.865 6 E HA -0.493 3.857 4.350 0.000 0.000 0.284 6 E C -0.472 176.128 176.600 0.000 0.000 1.315 6 E CA 2.011 58.411 56.400 0.000 0.000 1.960 6 E CB -0.398 29.302 29.700 -0.000 0.000 1.748 6 E HN 0.220 8.580 8.360 0.000 0.000 0.299 7 M N -0.377 119.223 119.600 0.000 0.000 3.915 7 M HA -0.259 4.222 4.480 0.001 0.000 0.159 7 M C -1.595 174.705 176.300 0.001 0.000 1.506 7 M CA 0.255 55.555 55.300 0.001 0.000 1.055 7 M CB -1.115 31.485 32.600 0.001 0.000 1.336 7 M HN -0.093 8.197 8.290 0.000 0.000 0.327 8 Q N 2.443 122.243 119.800 0.000 0.000 2.553 8 Q HA -0.048 4.293 4.340 0.000 0.000 0.221 8 Q C -0.956 175.045 176.000 0.001 0.000 1.219 8 Q CA 0.997 56.800 55.803 0.000 0.000 0.955 8 Q CB -1.237 27.500 28.738 -0.001 0.000 1.399 8 Q HN 0.362 8.632 8.270 0.000 0.000 0.551 9 K N 1.094 121.495 120.400 0.001 0.000 3.183 9 K HA 0.080 4.401 4.320 0.002 0.000 0.233 9 K C 0.474 177.076 176.600 0.003 0.000 2.202 9 K CA 1.290 57.578 56.287 0.003 0.000 1.490 9 K CB 1.273 33.774 32.500 0.003 0.000 2.493 9 K HN -0.186 8.065 8.250 0.001 0.000 0.551 10 K N 1.488 121.890 120.400 0.003 0.000 2.152 10 K HA -0.400 3.922 4.320 0.004 0.000 0.206 10 K C 1.456 178.057 176.600 0.003 0.000 1.048 10 K CA 3.241 59.530 56.287 0.003 0.000 0.933 10 K CB -0.193 32.309 32.500 0.003 0.000 0.721 10 K HN 0.151 8.402 8.250 0.003 0.000 0.447 11 Q N -2.922 116.880 119.800 0.002 0.000 2.152 11 Q HA -0.265 4.076 4.340 0.002 0.000 0.206 11 Q C 2.181 178.183 176.000 0.002 0.000 0.985 11 Q CA 2.786 58.590 55.803 0.002 0.000 0.863 11 Q CB -0.095 28.643 28.738 0.001 0.000 0.904 11 Q HN 0.131 8.382 8.270 0.002 0.020 0.422 12 I N -1.634 118.938 120.570 0.003 0.000 2.252 12 I HA -0.446 3.726 4.170 0.003 0.000 0.245 12 I C 1.435 177.555 176.117 0.005 0.000 1.102 12 I CA 2.736 64.038 61.300 0.004 0.000 1.385 12 I CB -0.190 37.812 38.000 0.004 0.000 1.064 12 I HN -0.544 7.557 8.210 0.003 0.111 0.414 13 M N 0.395 119.998 119.600 0.005 0.000 2.260 13 M HA -0.323 4.356 4.480 0.008 -0.195 0.261 13 M C 2.149 178.452 176.300 0.005 0.000 1.066 13 M CA 3.309 58.612 55.300 0.006 0.000 1.082 13 M CB 0.095 32.699 32.600 0.006 0.000 1.388 13 M HN -0.663 7.547 8.290 0.005 0.083 0.419 14 M N -2.577 117.026 119.600 0.004 0.000 2.492 14 M HA -0.105 4.378 4.480 0.004 0.000 0.262 14 M C 0.827 177.130 176.300 0.004 0.000 1.090 14 M CA 2.421 57.723 55.300 0.004 0.000 1.110 14 M CB 0.382 32.983 32.600 0.003 0.000 1.407 14 M HN -0.473 7.686 8.290 0.004 0.134 0.470 15 Q N -1.286 118.516 119.800 0.004 0.000 2.287 15 Q HA 0.048 4.391 4.340 0.004 0.000 0.201 15 Q C 1.122 177.125 176.000 0.006 0.000 0.946 15 Q CA 1.575 57.381 55.803 0.004 0.000 0.868 15 Q CB 2.857 31.597 28.738 0.004 0.000 0.967 15 Q HN -0.100 7.989 8.270 0.004 0.184 0.516 16 I N -9.727 110.848 120.570 0.007 0.000 2.317 16 I HA 0.157 4.332 4.170 0.009 0.000 0.307 16 I C -2.776 173.348 176.117 0.012 0.000 1.528 16 I CA 0.091 61.397 61.300 0.009 0.000 0.688 16 I CB 0.331 38.337 38.000 0.010 0.000 2.200 16 I HN 0.156 8.370 8.210 0.007 0.000 0.698 17 L N 1.916 123.145 121.223 0.011 0.000 2.356 17 L HA 0.611 4.961 4.340 0.016 0.000 0.277 17 L C -1.444 175.434 176.870 0.013 0.000 0.996 17 L CA -1.550 53.298 54.840 0.013 0.000 0.822 17 L CB 3.029 45.095 42.059 0.011 0.000 1.256 17 L HN -0.829 7.406 8.230 0.009 0.000 0.413 18 T N 3.235 117.799 114.554 0.016 0.000 2.863 18 T HA 0.495 4.852 4.350 0.012 0.000 0.285 18 T C -1.468 173.242 174.700 0.017 0.000 1.009 18 T CA -3.319 58.790 62.100 0.015 0.000 0.989 18 T CB 0.382 69.258 68.868 0.015 0.000 1.004 18 T HN 0.159 8.411 8.240 0.020 0.000 0.455 19 P HA -0.303 4.125 4.420 0.014 0.000 0.218 19 P C 1.134 178.444 177.300 0.017 0.000 1.146 19 P CA 2.809 65.918 63.100 0.014 0.000 0.820 19 P CB 0.149 31.855 31.700 0.010 0.000 0.778 20 E N -2.862 117.349 120.200 0.017 0.000 2.152 20 E HA -0.230 4.130 4.350 0.017 0.000 0.192 20 E C 1.882 178.500 176.600 0.031 0.000 0.983 20 E CA 2.449 58.860 56.400 0.019 0.000 0.818 20 E CB -0.432 29.275 29.700 0.012 0.000 0.758 20 E HN 0.324 8.657 8.360 0.015 0.036 0.467 21 A N 0.122 122.963 122.820 0.036 0.000 1.865 21 A HA -0.312 4.049 4.320 0.067 0.000 0.217 21 A C 2.102 179.726 177.584 0.067 0.000 1.191 21 A CA 3.209 55.279 52.037 0.055 0.000 0.623 21 A CB -0.864 18.163 19.000 0.046 0.000 0.826 21 A HN 0.132 8.179 8.150 0.028 0.120 0.444 22 R N -2.727 117.801 120.500 0.046 0.000 2.073 22 R HA -0.367 4.000 4.340 0.045 0.000 0.234 22 R C 2.475 178.806 176.300 0.051 0.000 1.134 22 R CA 3.618 59.743 56.100 0.043 0.000 0.952 22 R CB -0.147 30.169 30.300 0.027 0.000 0.850 22 R HN -0.512 7.779 8.270 0.035 0.000 0.433 23 S N -0.795 114.930 115.700 0.041 0.000 2.399 23 S HA -0.254 4.238 4.470 0.036 0.000 0.231 23 S C 1.831 176.461 174.600 0.051 0.000 1.022 23 S CA 2.966 61.189 58.200 0.038 0.000 0.983 23 S CB -0.142 63.072 63.200 0.024 0.000 0.803 23 S HN -0.441 7.890 8.310 0.034 0.000 0.480 24 R N 1.989 122.526 120.500 0.061 0.000 2.070 24 R HA -0.303 4.051 4.340 0.022 0.000 0.233 24 R C 1.729 178.117 176.300 0.147 0.000 1.137 24 R CA 3.265 59.403 56.100 0.064 0.000 0.945 24 R CB -0.355 29.981 30.300 0.059 0.000 0.845 24 R HN 0.143 8.226 8.270 0.058 0.222 0.430 25 L N -0.914 120.460 121.223 0.252 0.000 1.990 25 L HA -0.465 4.372 4.340 0.829 0.000 0.213 25 L C 1.473 178.490 176.870 0.246 0.000 1.072 25 L CA 4.053 59.119 54.840 0.377 0.000 0.755 25 L CB -0.164 41.991 42.059 0.160 0.000 0.889 25 L HN -0.391 7.957 8.230 0.197 0.000 0.432 26 A N -3.156 119.741 122.820 0.127 0.000 1.978 26 A HA -0.400 3.966 4.320 0.076 0.000 0.220 26 A C 1.651 179.283 177.584 0.080 0.000 1.170 26 A CA 3.036 55.123 52.037 0.083 0.000 0.636 26 A CB -0.927 18.104 19.000 0.051 0.000 0.810 26 A HN -0.441 7.773 8.150 0.106 0.000 0.448 27 N N -1.465 117.279 118.700 0.075 0.000 2.171 27 N HA -0.165 4.593 4.740 0.031 0.000 0.184 27 N C 2.440 177.972 175.510 0.036 0.000 1.021 27 N CA 2.620 55.694 53.050 0.039 0.000 0.854 27 N CB 0.358 38.853 38.487 0.013 0.000 0.994 27 N HN -0.474 7.821 8.380 0.085 0.136 0.426 28 L N 0.998 122.258 121.223 0.061 0.000 2.291 28 L HA -0.146 4.157 4.340 -0.061 0.000 0.214 28 L C 2.731 179.687 176.870 0.143 0.000 1.120 28 L CA 2.333 57.184 54.840 0.020 0.000 0.799 28 L CB 0.011 41.921 42.059 -0.249 0.000 0.925 28 L HN 0.654 8.761 8.230 0.112 0.191 0.446 29 R N -1.451 119.158 120.500 0.181 0.000 2.185 29 R HA -0.348 4.094 4.340 0.170 0.000 0.247 29 R C 1.254 177.603 176.300 0.083 0.000 1.159 29 R CA 3.127 59.308 56.100 0.136 0.000 0.988 29 R CB -0.141 30.213 30.300 0.090 0.000 0.871 29 R HN -0.305 8.043 8.270 0.189 0.035 0.458 30 L N -6.713 114.545 121.223 0.058 0.000 2.446 30 L HA 0.190 4.550 4.340 0.034 0.000 0.219 30 L C 0.698 177.585 176.870 0.028 0.000 1.116 30 L CA 1.622 56.483 54.840 0.035 0.000 0.844 30 L CB -0.656 41.416 42.059 0.022 0.000 0.970 30 L HN -0.661 7.573 8.230 0.058 0.031 0.457 31 T N -1.223 113.347 114.554 0.027 0.000 3.000 31 T HA -0.060 4.291 4.350 0.003 0.000 0.233 31 T C 0.512 175.228 174.700 0.028 0.000 1.036 31 T CA 0.724 62.828 62.100 0.008 0.000 1.333 31 T CB 0.830 69.679 68.868 -0.032 0.000 1.048 31 T HN 0.012 8.078 8.240 0.038 0.197 0.425 32 R N 0.470 121.001 120.500 0.053 0.000 2.387 32 R HA 0.511 4.884 4.340 0.055 0.000 0.314 32 R C -1.335 175.046 176.300 0.135 0.000 0.958 32 R CA -2.793 53.355 56.100 0.081 0.000 0.846 32 R CB 0.904 31.250 30.300 0.077 0.000 1.147 32 R HN -0.520 7.779 8.270 0.048 0.000 0.447 33 P HA 0.013 4.479 4.420 0.078 0.000 0.229 33 P C 0.124 177.464 177.300 0.067 0.000 1.160 33 P CA 1.652 64.795 63.100 0.073 0.000 0.777 33 P CB 0.455 32.180 31.700 0.042 0.000 0.814 34 D N -0.854 119.596 120.400 0.084 0.000 2.097 34 D HA -0.178 4.625 4.640 0.036 -0.141 0.197 34 D C 1.583 177.934 176.300 0.086 0.000 0.984 34 D CA 3.030 57.072 54.000 0.069 0.000 0.826 34 D CB -0.692 40.150 40.800 0.070 0.000 0.973 34 D HN 0.209 8.587 8.370 0.091 0.047 0.460 35 F N 0.399 120.349 119.950 -0.000 0.000 2.065 35 F HA -0.341 4.186 4.527 -0.000 0.000 0.298 35 F C 0.988 176.788 175.800 -0.000 0.000 1.112 35 F CA 3.082 61.082 58.000 -0.000 0.000 1.212 35 F CB -0.163 38.837 39.000 -0.000 0.000 0.975 35 F HN -0.370 8.103 8.300 0.288 0.000 0.476 36 V N -1.201 118.485 119.914 -0.380 0.000 2.295 36 V HA -0.572 2.986 4.120 -0.937 0.000 0.246 36 V C 2.163 178.086 176.094 -0.285 0.000 1.049 36 V CA 4.111 66.119 62.300 -0.487 0.000 1.024 36 V CB -0.760 30.980 31.823 -0.137 0.000 0.648 36 V HN -0.571 7.677 8.190 0.096 0.000 0.447 37 E N -0.584 119.531 120.200 -0.141 0.000 2.038 37 E HA -0.489 3.810 4.350 -0.085 0.000 0.195 37 E C 2.249 178.787 176.600 -0.103 0.000 1.000 37 E CA 3.513 59.858 56.400 -0.092 0.000 0.803 37 E CB -0.447 29.227 29.700 -0.044 0.000 0.750 37 E HN -0.577 7.731 8.360 -0.087 0.000 0.448 38 Q N -0.599 119.141 119.800 -0.100 0.000 2.020 38 Q HA -0.214 4.090 4.340 -0.060 0.000 0.198 38 Q C 2.476 178.404 176.000 -0.119 0.000 0.974 38 Q CA 3.111 58.865 55.803 -0.081 0.000 0.829 38 Q CB -0.147 28.565 28.738 -0.045 0.000 0.894 38 Q HN -0.600 7.617 8.270 -0.087 0.000 0.433 39 I N -0.199 120.248 120.570 -0.206 0.000 2.208 39 I HA -0.589 3.494 4.170 -0.145 0.000 0.245 39 I C 1.936 177.929 176.117 -0.207 0.000 1.097 39 I CA 3.988 65.142 61.300 -0.245 0.000 1.363 39 I CB -0.509 37.193 38.000 -0.497 0.000 1.051 39 I HN 0.062 8.122 8.210 -0.249 0.000 0.413 40 E N -0.047 120.018 120.200 -0.226 0.000 2.049 40 E HA -0.386 3.874 4.350 -0.150 0.000 0.198 40 E C 2.659 179.202 176.600 -0.095 0.000 1.007 40 E CA 3.802 60.111 56.400 -0.150 0.000 0.809 40 E CB -0.345 29.277 29.700 -0.129 0.000 0.749 40 E HN 0.294 8.357 8.360 -0.279 0.129 0.450 41 L N -1.440 119.733 121.223 -0.082 0.000 1.990 41 L HA -0.467 3.845 4.340 -0.047 0.000 0.213 41 L C 2.598 179.439 176.870 -0.048 0.000 1.072 41 L CA 3.435 58.242 54.840 -0.055 0.000 0.755 41 L CB -0.411 41.620 42.059 -0.046 0.000 0.889 41 L HN -0.576 7.598 8.230 -0.093 0.000 0.432 42 Q N -2.551 117.217 119.800 -0.053 0.000 2.172 42 Q HA -0.277 4.045 4.340 -0.030 0.000 0.200 42 Q C 2.850 178.827 176.000 -0.039 0.000 0.964 42 Q CA 3.201 58.980 55.803 -0.039 0.000 0.855 42 Q CB 0.043 28.759 28.738 -0.035 0.000 0.918 42 Q HN -0.609 7.622 8.270 -0.065 0.000 0.444 43 L N 0.895 122.084 121.223 -0.057 0.000 2.023 43 L HA -0.203 4.116 4.340 -0.035 0.000 0.205 43 L C 1.602 178.449 176.870 -0.037 0.000 1.073 43 L CA 2.742 57.552 54.840 -0.049 0.000 0.745 43 L CB -0.504 41.509 42.059 -0.076 0.000 0.900 43 L HN 0.650 8.634 8.230 -0.077 0.199 0.435 44 I N -0.750 119.795 120.570 -0.043 0.000 2.226 44 I HA -0.664 3.489 4.170 -0.028 0.000 0.245 44 I C 1.651 177.755 176.117 -0.023 0.000 1.100 44 I CA 3.949 65.230 61.300 -0.032 0.000 1.374 44 I CB -0.202 37.778 38.000 -0.034 0.000 1.057 44 I HN 0.741 8.788 8.210 -0.055 0.130 0.413 45 Q N -1.310 118.476 119.800 -0.024 0.000 2.123 45 Q HA -0.296 4.035 4.340 -0.016 0.000 0.199 45 Q C 2.662 178.654 176.000 -0.014 0.000 0.966 45 Q CA 2.875 58.668 55.803 -0.018 0.000 0.845 45 Q CB 0.151 28.878 28.738 -0.018 0.000 0.907 45 Q HN -0.581 7.672 8.270 -0.029 0.000 0.439 46 L N -1.715 119.499 121.223 -0.015 0.000 2.023 46 L HA -0.262 4.073 4.340 -0.009 0.000 0.205 46 L C 2.104 178.969 176.870 -0.008 0.000 1.073 46 L CA 2.836 57.670 54.840 -0.010 0.000 0.745 46 L CB -0.173 41.880 42.059 -0.010 0.000 0.900 46 L HN -0.514 7.704 8.230 -0.019 0.000 0.435 47 A N -1.933 120.882 122.820 -0.009 0.000 1.858 47 A HA -0.295 4.023 4.320 -0.004 0.000 0.216 47 A C 1.133 178.713 177.584 -0.006 0.000 1.190 47 A CA 2.482 54.515 52.037 -0.007 0.000 0.617 47 A CB -0.246 18.750 19.000 -0.007 0.000 0.827 47 A HN -0.217 7.926 8.150 -0.013 0.000 0.443 48 Q N -3.438 116.357 119.800 -0.008 0.000 2.308 48 Q HA -0.338 3.999 4.340 -0.006 0.000 0.209 48 Q C 0.272 176.269 176.000 -0.006 0.000 0.985 48 Q CA 1.092 56.891 55.803 -0.007 0.000 0.881 48 Q CB 0.213 28.946 28.738 -0.009 0.000 0.917 48 Q HN -0.580 7.684 8.270 -0.011 0.000 0.443 49 M N -1.733 117.863 119.600 -0.006 0.000 2.240 49 M HA -0.099 4.378 4.480 -0.005 0.000 0.333 49 M C -0.035 176.263 176.300 -0.003 0.000 1.110 49 M CA 0.692 55.989 55.300 -0.005 0.000 1.173 49 M CB 0.758 33.355 32.600 -0.005 0.000 1.458 49 M HN -0.956 7.174 8.290 -0.007 0.156 0.458 50 G N 0.938 109.737 108.800 -0.003 0.000 4.713 50 G HA2 0.233 4.192 3.960 -0.002 0.000 0.318 50 G HA3 0.233 4.192 3.960 -0.002 0.000 0.318 50 G C -1.865 173.034 174.900 -0.002 0.000 1.435 50 G CA 0.051 45.150 45.100 -0.002 0.000 0.965 50 G HN 0.467 8.755 8.290 -0.003 0.000 0.542 51 R N 1.237 121.736 120.500 -0.001 0.000 5.519 51 R HA 0.092 4.432 4.340 -0.001 0.000 0.077 51 R C -1.383 174.917 176.300 -0.001 0.000 0.759 51 R CA 0.868 56.967 56.100 -0.001 0.000 1.051 51 R CB 1.117 31.416 30.300 -0.001 0.000 1.313 51 R HN 0.296 8.565 8.270 -0.001 0.000 0.388 52 V N -3.663 116.250 119.914 -0.001 0.000 3.293 52 V HA 0.121 4.241 4.120 0.000 0.000 0.381 52 V C -1.233 174.861 176.094 -0.000 0.000 1.465 52 V CA -0.481 61.819 62.300 -0.000 0.000 1.331 52 V CB 0.935 32.758 31.823 -0.000 0.000 1.160 52 V HN -0.106 8.083 8.190 -0.001 0.000 0.565 53 R N 0.682 121.181 120.500 -0.001 0.000 2.409 53 R HA 0.336 4.676 4.340 -0.001 0.000 0.313 53 R C -1.356 174.943 176.300 -0.001 0.000 0.953 53 R CA -0.808 55.291 56.100 -0.001 0.000 0.849 53 R CB 1.459 31.757 30.300 -0.003 0.000 1.171 53 R HN -0.301 7.969 8.270 -0.001 0.000 0.458 54 S N 2.052 117.752 115.700 0.000 0.000 2.566 54 S HA 0.154 4.625 4.470 0.000 0.000 0.298 54 S C -0.600 174.001 174.600 0.002 0.000 1.083 54 S CA -1.489 56.712 58.200 0.001 0.000 0.978 54 S CB 2.188 65.390 63.200 0.003 0.000 1.073 54 S HN 0.116 8.427 8.310 0.001 0.000 0.491 55 K N 2.696 123.097 120.400 0.002 0.000 2.469 55 K HA -0.090 4.228 4.320 -0.003 0.000 0.274 55 K C -0.352 176.254 176.600 0.010 0.000 0.983 55 K CA 0.147 56.435 56.287 0.002 0.000 0.974 55 K CB 0.450 32.952 32.500 0.002 0.000 0.913 55 K HN -0.013 8.238 8.250 0.001 0.000 0.493 56 I N 0.945 121.523 120.570 0.013 0.000 2.752 56 I HA -0.173 4.009 4.170 0.020 0.000 0.287 56 I C 0.613 176.752 176.117 0.037 0.000 1.188 56 I CA 0.787 62.102 61.300 0.025 0.000 1.427 56 I CB 0.228 38.247 38.000 0.032 0.000 1.365 56 I HN 0.216 8.430 8.210 0.006 0.000 0.585 57 T N 1.174 115.748 114.554 0.034 0.000 2.828 57 T HA 0.021 4.391 4.350 0.034 0.000 0.290 57 T C 0.779 175.507 174.700 0.047 0.000 1.019 57 T CA -1.031 61.090 62.100 0.035 0.000 1.031 57 T CB 1.692 70.575 68.868 0.024 0.000 1.001 57 T HN -0.403 7.854 8.240 0.029 0.000 0.531 58 D N 1.051 121.476 120.400 0.042 0.000 2.190 58 D HA -0.408 4.271 4.640 0.064 0.000 0.200 58 D C 1.543 177.860 176.300 0.028 0.000 0.992 58 D CA 3.918 57.943 54.000 0.041 0.000 0.854 58 D CB -0.760 40.053 40.800 0.023 0.000 0.936 58 D HN 0.033 8.424 8.370 0.035 0.000 0.462 59 E N -0.176 120.037 120.200 0.022 0.000 2.028 59 E HA -0.413 3.942 4.350 0.008 0.000 0.191 59 E C 1.923 178.537 176.600 0.023 0.000 0.988 59 E CA 3.311 59.721 56.400 0.016 0.000 0.799 59 E CB -0.221 29.486 29.700 0.012 0.000 0.755 59 E HN 0.240 8.590 8.360 0.022 0.023 0.447 60 Q N -0.717 119.102 119.800 0.031 0.000 2.119 60 Q HA -0.245 4.113 4.340 0.030 0.000 0.201 60 Q C 2.935 178.971 176.000 0.060 0.000 0.972 60 Q CA 2.862 58.687 55.803 0.037 0.000 0.847 60 Q CB 0.158 28.916 28.738 0.033 0.000 0.903 60 Q HN -0.340 7.949 8.270 0.030 0.000 0.433 61 L N 0.022 121.296 121.223 0.085 0.000 2.012 61 L HA -0.462 3.988 4.340 0.183 0.000 0.210 61 L C 1.802 178.747 176.870 0.126 0.000 1.073 61 L CA 3.407 58.344 54.840 0.162 0.000 0.748 61 L CB -0.455 41.737 42.059 0.221 0.000 0.891 61 L HN 0.896 9.050 8.230 0.072 0.119 0.431 62 K N -0.864 119.561 120.400 0.042 0.000 2.020 62 K HA -0.440 3.838 4.320 -0.070 0.000 0.212 62 K C 2.152 178.758 176.600 0.009 0.000 1.050 62 K CA 3.321 59.600 56.287 -0.014 0.000 0.929 62 K CB -0.444 32.041 32.500 -0.024 0.000 0.714 62 K HN 0.095 8.257 8.250 0.039 0.112 0.443 63 E N -1.438 118.776 120.200 0.023 0.000 2.160 63 E HA -0.330 4.029 4.350 0.015 0.000 0.195 63 E C 2.798 179.425 176.600 0.044 0.000 0.991 63 E CA 2.742 59.157 56.400 0.025 0.000 0.810 63 E CB -0.317 29.397 29.700 0.023 0.000 0.742 63 E HN -0.623 7.752 8.360 0.025 0.000 0.466 64 L N -0.476 120.791 121.223 0.074 0.000 2.141 64 L HA -0.284 4.101 4.340 0.074 0.000 0.209 64 L C 1.802 178.755 176.870 0.139 0.000 1.094 64 L CA 2.791 57.694 54.840 0.105 0.000 0.763 64 L CB -0.059 42.083 42.059 0.138 0.000 0.908 64 L HN 0.187 8.234 8.230 0.078 0.230 0.437 65 L N -0.106 121.194 121.223 0.127 0.000 2.012 65 L HA -0.518 3.941 4.340 0.199 0.000 0.210 65 L C 1.921 178.821 176.870 0.050 0.000 1.073 65 L CA 4.359 59.248 54.840 0.081 0.000 0.748 65 L CB -0.426 41.579 42.059 -0.090 0.000 0.891 65 L HN 0.438 8.482 8.230 0.095 0.244 0.431 66 K N -3.495 116.921 120.400 0.027 0.000 2.147 66 K HA -0.307 4.021 4.320 0.012 0.000 0.205 66 K C 1.412 178.031 176.600 0.031 0.000 1.049 66 K CA 2.827 59.126 56.287 0.019 0.000 0.936 66 K CB -0.348 32.158 32.500 0.010 0.000 0.722 66 K HN -0.589 7.675 8.250 0.022 0.000 0.446 67 R N -2.919 117.607 120.500 0.043 0.000 2.062 67 R HA -0.263 4.095 4.340 0.030 0.000 0.231 67 R C 2.174 178.502 176.300 0.047 0.000 1.136 67 R CA 2.781 58.906 56.100 0.041 0.000 0.948 67 R CB 0.402 30.728 30.300 0.044 0.000 0.845 67 R HN -0.628 7.538 8.270 0.051 0.134 0.430 68 V N -5.237 114.721 119.914 0.073 0.000 2.379 68 V HA -0.140 4.012 4.120 0.053 0.000 0.245 68 V C 0.718 176.853 176.094 0.068 0.000 1.044 68 V CA 1.903 64.249 62.300 0.077 0.000 1.036 68 V CB 0.015 31.914 31.823 0.127 0.000 0.664 68 V HN 0.197 8.323 8.190 0.094 0.121 0.453 69 A N 1.269 124.130 122.820 0.069 0.000 2.491 69 A HA -0.052 4.299 4.320 0.052 0.000 0.261 69 A C 0.430 178.032 177.584 0.030 0.000 1.101 69 A CA 0.092 52.157 52.037 0.046 0.000 0.772 69 A CB 0.200 19.218 19.000 0.030 0.000 1.043 69 A HN 0.090 8.161 8.150 0.078 0.126 0.501 70 G N 1.180 109.995 108.800 0.025 0.000 2.443 70 G HA2 -0.137 3.834 3.960 0.018 0.000 0.286 70 G HA3 -0.137 3.833 3.960 0.016 0.000 0.286 70 G C -0.614 174.293 174.900 0.013 0.000 1.393 70 G CA -0.389 44.721 45.100 0.018 0.000 1.080 70 G HN 0.107 8.414 8.290 0.028 0.000 0.566 71 K N -0.084 120.322 120.400 0.009 0.000 2.098 71 K HA 0.090 4.414 4.320 0.006 0.000 0.257 71 K C -0.504 176.099 176.600 0.005 0.000 0.999 71 K CA -0.499 55.792 56.287 0.006 0.000 0.924 71 K CB 0.415 32.918 32.500 0.006 0.000 1.028 71 K HN -0.030 8.226 8.250 0.010 0.000 0.466 72 K N 0.000 120.402 120.400 0.003 0.000 2.780 72 K HA 0.000 4.321 4.320 0.002 0.000 0.191 72 K CA 0.000 56.288 56.287 0.001 0.000 0.838 72 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 72 K HN 0.000 8.251 8.250 0.002 0.000 0.543