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 1vdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMTV EQNVLQQSAA QKHQQTFLNQ LREITGINDA QILQQALKDS DATA SEQUENCE NGNLELAVAF LTAKNAKTPP QEETSGPSSG 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 0.303 116.004 115.700 0.002 0.000 2.355 2 S HA 0.101 4.572 4.470 0.003 0.000 0.216 2 S C 0.484 175.085 174.600 0.002 0.000 1.037 2 S CA 0.577 58.778 58.200 0.002 0.000 0.955 2 S CB 0.591 63.792 63.200 0.002 0.000 0.877 2 S HN 0.111 8.422 8.310 0.002 0.000 0.488 3 S N -1.356 114.345 115.700 0.001 0.000 3.657 3 S HA -0.145 4.325 4.470 0.001 0.000 0.793 3 S C -0.196 174.405 174.600 0.001 0.000 1.375 3 S CA -0.264 57.937 58.200 0.001 0.000 1.212 3 S CB 0.371 63.572 63.200 0.001 0.000 0.468 3 S HN -0.284 8.027 8.310 0.001 0.000 0.550 4 G N 1.445 110.246 108.800 0.001 0.000 3.506 4 G HA2 0.130 4.091 3.960 0.001 0.000 0.268 4 G HA3 0.130 4.091 3.960 0.000 0.000 0.268 4 G C -1.488 173.413 174.900 0.001 0.000 0.959 4 G CA -0.279 44.822 45.100 0.001 0.000 1.823 4 G HN 0.084 8.375 8.290 0.001 0.000 0.615 5 S N 1.904 117.604 115.700 0.001 0.000 2.608 5 S HA 0.214 4.684 4.470 0.001 0.000 0.291 5 S C -0.166 174.434 174.600 0.001 0.000 1.146 5 S CA -0.462 57.739 58.200 0.001 0.000 1.043 5 S CB 1.487 64.688 63.200 0.001 0.000 1.037 5 S HN -0.549 7.714 8.310 0.001 0.048 0.520 6 S N 0.026 115.726 115.700 0.000 0.000 3.339 6 S HA -0.173 4.297 4.470 0.000 0.000 0.856 6 S C -0.596 174.004 174.600 0.000 0.000 1.139 6 S CA 0.556 58.756 58.200 0.000 0.000 1.044 6 S CB 0.299 63.499 63.200 0.000 0.000 0.721 6 S HN 0.162 8.473 8.310 0.000 0.000 0.267 7 G N -0.120 108.680 108.800 -0.000 0.000 2.866 7 G HA2 0.128 4.088 3.960 -0.000 0.000 0.318 7 G HA3 0.128 4.088 3.960 -0.000 0.000 0.318 7 G C -0.966 173.933 174.900 -0.000 0.000 1.336 7 G CA -0.548 44.552 45.100 -0.000 0.000 1.067 7 G HN -0.008 8.282 8.290 -0.000 0.000 0.515 8 M N 1.736 121.335 119.600 -0.000 0.000 3.908 8 M HA -0.326 4.154 4.480 -0.000 0.000 0.158 8 M C -1.267 175.033 176.300 -0.001 0.000 1.511 8 M CA 1.028 56.328 55.300 -0.000 0.000 1.055 8 M CB -0.581 32.019 32.600 -0.001 0.000 1.336 8 M HN 0.298 8.588 8.290 -0.000 0.000 0.324 9 T N 1.943 116.497 114.554 -0.000 0.000 2.906 9 T HA 0.264 4.614 4.350 -0.001 0.000 0.295 9 T C -0.656 174.044 174.700 -0.001 0.000 1.061 9 T CA -1.333 60.766 62.100 -0.001 0.000 1.000 9 T CB 1.785 70.653 68.868 -0.000 0.000 1.103 9 T HN -0.139 8.101 8.240 -0.000 0.000 0.486 10 V N 3.282 123.195 119.914 -0.001 0.000 3.021 10 V HA 0.047 4.166 4.120 -0.001 0.000 0.385 10 V C -0.462 175.631 176.094 -0.002 0.000 1.303 10 V CA 0.399 62.698 62.300 -0.002 0.000 1.471 10 V CB -0.753 31.069 31.823 -0.002 0.000 1.419 10 V HN 0.291 8.480 8.190 -0.001 0.000 0.551 11 E N 0.632 120.831 120.200 -0.001 0.000 2.562 11 E HA 0.162 4.511 4.350 -0.001 0.000 0.214 11 E C -0.244 176.356 176.600 0.000 0.000 0.979 11 E CA -0.177 56.223 56.400 -0.001 0.000 1.002 11 E CB 0.482 30.181 29.700 -0.001 0.000 1.048 11 E HN -0.268 8.011 8.360 -0.000 0.081 0.488 12 Q N -1.693 118.108 119.800 0.001 0.000 2.217 12 Q HA 0.124 4.466 4.340 0.003 0.000 0.340 12 Q C -1.416 174.586 176.000 0.003 0.000 0.893 12 Q CA 0.301 56.106 55.803 0.002 0.000 1.142 12 Q CB 0.013 28.753 28.738 0.003 0.000 1.288 12 Q HN -0.102 8.119 8.270 0.000 0.050 0.426 13 N N -2.015 116.686 118.700 0.001 0.000 2.357 13 N HA -0.045 4.697 4.740 0.003 0.000 0.260 13 N C 0.493 176.002 175.510 -0.002 0.000 1.035 13 N CA 0.919 53.970 53.050 0.001 0.000 0.839 13 N CB 1.176 39.662 38.487 -0.001 0.000 1.723 13 N HN -0.206 8.124 8.380 -0.000 0.050 0.617 14 V N 1.965 121.877 119.914 -0.003 0.000 2.527 14 V HA -0.309 3.806 4.120 -0.008 0.000 0.255 14 V C 0.817 176.907 176.094 -0.007 0.000 1.081 14 V CA 2.872 65.168 62.300 -0.006 0.000 1.092 14 V CB -0.518 31.301 31.823 -0.006 0.000 0.673 14 V HN 0.033 8.221 8.190 -0.003 0.000 0.470 15 L N -7.035 114.186 121.223 -0.003 0.000 2.027 15 L HA -0.135 4.201 4.340 -0.007 0.000 0.206 15 L C 1.551 178.419 176.870 -0.003 0.000 1.074 15 L CA 2.256 57.094 54.840 -0.003 0.000 0.745 15 L CB -1.410 40.650 42.059 0.002 0.000 0.898 15 L HN -0.663 7.533 8.230 -0.001 0.033 0.433 16 Q N -1.944 117.858 119.800 0.003 0.000 2.182 16 Q HA -0.464 3.888 4.340 0.020 0.000 0.213 16 Q C 1.271 177.267 176.000 -0.006 0.000 1.000 16 Q CA 2.453 58.261 55.803 0.008 0.000 0.889 16 Q CB -0.387 28.357 28.738 0.010 0.000 0.932 16 Q HN -0.312 7.873 8.270 0.004 0.088 0.415 17 Q N -1.676 118.116 119.800 -0.014 0.000 2.304 17 Q HA -0.350 3.974 4.340 -0.026 0.000 0.301 17 Q C 0.297 176.276 176.000 -0.036 0.000 1.063 17 Q CA 2.176 57.964 55.803 -0.025 0.000 0.947 17 Q CB 0.173 28.897 28.738 -0.023 0.000 1.201 17 Q HN -0.570 7.693 8.270 -0.011 0.001 0.389 18 S N 3.667 119.338 115.700 -0.049 0.000 2.260 18 S HA -0.489 3.939 4.470 -0.070 0.000 0.243 18 S C 1.129 175.673 174.600 -0.094 0.000 1.065 18 S CA 3.065 61.226 58.200 -0.065 0.000 2.199 18 S CB -1.694 61.475 63.200 -0.052 0.000 1.307 18 S HN 0.605 8.885 8.310 -0.050 0.000 0.497 19 A N 4.093 126.863 122.820 -0.084 0.000 1.971 19 A HA -0.413 3.815 4.320 -0.152 0.000 0.222 19 A C 1.255 178.711 177.584 -0.213 0.000 1.182 19 A CA 2.713 54.676 52.037 -0.123 0.000 0.649 19 A CB -0.332 18.639 19.000 -0.049 0.000 0.818 19 A HN 0.166 8.230 8.150 -0.056 0.052 0.458 20 A N -3.128 119.643 122.820 -0.082 0.000 1.898 20 A HA -0.169 4.263 4.320 0.187 0.000 0.214 20 A C 1.225 178.774 177.584 -0.058 0.000 1.183 20 A CA 1.491 53.536 52.037 0.014 0.000 0.622 20 A CB 0.029 19.059 19.000 0.051 0.000 0.824 20 A HN -0.013 8.100 8.150 -0.048 0.009 0.444 21 Q N -3.419 116.326 119.800 -0.092 0.000 2.217 21 Q HA -0.272 3.998 4.340 -0.116 0.000 0.209 21 Q C 1.407 177.341 176.000 -0.111 0.000 0.988 21 Q CA 2.112 57.848 55.803 -0.111 0.000 0.878 21 Q CB 0.055 28.727 28.738 -0.110 0.000 0.909 21 Q HN 0.219 8.356 8.270 -0.084 0.083 0.424 22 K N 0.006 120.295 120.400 -0.186 0.000 2.222 22 K HA 0.012 4.296 4.320 -0.060 0.000 0.243 22 K C -1.076 175.333 176.600 -0.318 0.000 1.160 22 K CA -0.348 55.824 56.287 -0.191 0.000 1.090 22 K CB -1.197 31.187 32.500 -0.193 0.000 1.694 22 K HN -0.375 7.719 8.250 -0.237 0.014 0.361 23 H N 1.985 121.092 119.070 0.061 0.000 3.221 23 H HA 0.098 4.689 4.556 0.058 0.000 0.324 23 H C -0.414 174.988 175.328 0.123 0.000 1.212 23 H CA -0.412 55.676 56.048 0.067 0.000 1.624 23 H CB 1.236 31.021 29.762 0.039 0.000 1.899 23 H HN -0.441 7.875 8.280 0.115 0.033 0.538 24 Q N 5.550 125.502 119.800 0.254 0.000 2.047 24 Q HA -0.479 4.024 4.340 0.271 0.000 0.211 24 Q C 1.432 177.547 176.000 0.190 0.000 1.005 24 Q CA 4.703 60.629 55.803 0.205 0.000 0.866 24 Q CB 0.281 29.082 28.738 0.105 0.000 0.938 24 Q HN 0.257 8.664 8.270 0.229 0.000 0.414 25 Q N -1.243 118.631 119.800 0.123 0.000 2.062 25 Q HA -0.340 4.039 4.340 0.066 0.000 0.209 25 Q C 2.462 178.528 176.000 0.110 0.000 0.996 25 Q CA 3.881 59.732 55.803 0.079 0.000 0.859 25 Q CB -0.934 27.815 28.738 0.018 0.000 0.920 25 Q HN 0.400 8.732 8.270 0.104 0.000 0.415 26 T N 0.855 115.487 114.554 0.132 0.000 2.803 26 T HA -0.364 4.032 4.350 0.076 0.000 0.269 26 T C 2.000 176.792 174.700 0.153 0.000 1.052 26 T CA 4.462 66.634 62.100 0.120 0.000 1.136 26 T CB -0.332 68.621 68.868 0.141 0.000 0.864 26 T HN -0.167 8.095 8.240 0.149 0.068 0.467 27 F N 3.188 123.164 119.950 0.043 0.000 2.060 27 F HA -0.256 4.283 4.527 0.019 0.000 0.295 27 F C 0.965 176.774 175.800 0.016 0.000 1.120 27 F CA 2.195 60.210 58.000 0.025 0.000 1.205 27 F CB -0.311 38.705 39.000 0.027 0.000 0.986 27 F HN 0.056 8.420 8.300 0.340 0.140 0.470 28 L N -1.044 120.358 121.223 0.298 0.000 1.990 28 L HA -0.668 3.739 4.340 0.111 0.000 0.213 28 L C 2.414 179.360 176.870 0.126 0.000 1.072 28 L CA 3.452 58.375 54.840 0.138 0.000 0.755 28 L CB -0.887 41.204 42.059 0.053 0.000 0.889 28 L HN 0.359 8.738 8.230 0.249 0.000 0.432 29 N N -2.903 115.861 118.700 0.107 0.000 2.149 29 N HA -0.425 4.348 4.740 0.054 0.000 0.188 29 N C 2.401 177.954 175.510 0.071 0.000 1.019 29 N CA 3.274 56.366 53.050 0.070 0.000 0.857 29 N CB -0.338 38.181 38.487 0.052 0.000 0.997 29 N HN 0.141 8.589 8.380 0.113 0.000 0.426 30 Q N -0.312 119.546 119.800 0.096 0.000 2.016 30 Q HA -0.252 4.108 4.340 0.033 0.000 0.200 30 Q C 2.273 178.322 176.000 0.081 0.000 0.978 30 Q CA 3.173 59.014 55.803 0.063 0.000 0.833 30 Q CB -0.041 28.706 28.738 0.015 0.000 0.895 30 Q HN -0.808 7.421 8.270 0.136 0.123 0.427 31 L N -1.293 120.021 121.223 0.151 0.000 2.465 31 L HA -0.200 4.200 4.340 0.100 0.000 0.224 31 L C 1.242 178.157 176.870 0.076 0.000 1.145 31 L CA 1.444 56.361 54.840 0.127 0.000 0.834 31 L CB -0.435 41.733 42.059 0.181 0.000 0.944 31 L HN 0.440 8.709 8.230 0.239 0.104 0.451 32 R N -0.246 120.295 120.500 0.068 0.000 2.075 32 R HA -0.277 4.217 4.340 0.041 -0.130 0.232 32 R C 2.196 178.516 176.300 0.033 0.000 1.126 32 R CA 3.752 59.879 56.100 0.044 0.000 0.963 32 R CB -0.230 30.094 30.300 0.040 0.000 0.858 32 R HN 0.207 8.343 8.270 0.082 0.183 0.435 33 E N -2.065 118.154 120.200 0.031 0.000 2.057 33 E HA -0.246 4.116 4.350 0.019 0.000 0.190 33 E C 1.946 178.558 176.600 0.020 0.000 0.969 33 E CA 2.083 58.495 56.400 0.021 0.000 0.812 33 E CB 0.288 29.997 29.700 0.016 0.000 0.777 33 E HN -0.892 7.490 8.360 0.037 0.000 0.455 34 I N -1.917 118.666 120.570 0.022 0.000 2.109 34 I HA -0.424 3.752 4.170 0.010 0.000 0.233 34 I C 2.412 178.540 176.117 0.019 0.000 1.005 34 I CA 3.170 64.480 61.300 0.017 0.000 1.294 34 I CB 0.178 38.190 38.000 0.020 0.000 1.005 34 I HN 0.057 8.283 8.210 0.027 0.000 0.392 35 T N -2.875 111.695 114.554 0.027 0.000 3.085 35 T HA -0.081 4.283 4.350 0.022 0.000 0.263 35 T C 1.248 175.962 174.700 0.023 0.000 1.127 35 T CA 0.628 62.744 62.100 0.026 0.000 1.103 35 T CB 0.570 69.458 68.868 0.034 0.000 0.921 35 T HN -0.491 7.771 8.240 0.036 0.000 0.510 36 G N 0.677 109.491 108.800 0.023 0.000 2.184 36 G HA2 -0.426 3.653 3.960 0.018 0.000 0.264 36 G HA3 -0.426 3.544 3.960 0.016 0.000 0.264 36 G C -0.154 174.758 174.900 0.020 0.000 0.975 36 G CA -0.003 45.108 45.100 0.019 0.000 0.642 36 G HN -0.046 8.103 8.290 0.025 0.157 0.536 37 I N 0.428 121.012 120.570 0.023 0.000 3.045 37 I HA -0.338 3.843 4.170 0.019 0.000 0.288 37 I C -0.593 175.536 176.117 0.020 0.000 1.238 37 I CA 0.670 61.983 61.300 0.022 0.000 1.396 37 I CB 0.650 38.665 38.000 0.025 0.000 1.355 37 I HN -0.520 7.619 8.210 0.027 0.087 0.601 38 N N 1.254 119.964 118.700 0.016 0.000 2.677 38 N HA -0.059 4.690 4.740 0.016 0.000 0.242 38 N C -0.528 174.988 175.510 0.011 0.000 1.044 38 N CA 0.553 53.611 53.050 0.014 0.000 0.934 38 N CB 1.265 39.759 38.487 0.011 0.000 1.595 38 N HN 0.186 8.574 8.380 0.014 0.000 0.459 39 D N 0.266 120.671 120.400 0.009 0.000 2.629 39 D HA -0.130 4.513 4.640 0.004 0.000 0.228 39 D C 0.867 177.169 176.300 0.003 0.000 1.127 39 D CA 0.461 54.464 54.000 0.005 0.000 0.855 39 D CB 0.964 41.767 40.800 0.005 0.000 1.180 39 D HN -0.096 8.280 8.370 0.009 0.000 0.484 40 A N 6.241 129.060 122.820 -0.001 0.000 1.984 40 A HA -0.127 4.189 4.320 -0.006 0.000 0.214 40 A C 1.703 179.280 177.584 -0.013 0.000 1.173 40 A CA 2.414 54.447 52.037 -0.006 0.000 0.673 40 A CB 0.622 19.619 19.000 -0.006 0.000 0.830 40 A HN 0.534 8.684 8.150 -0.001 0.000 0.453 41 Q N -1.814 117.981 119.800 -0.009 0.000 2.364 41 Q HA -0.262 4.069 4.340 -0.015 0.000 0.209 41 Q C 2.039 178.033 176.000 -0.009 0.000 0.977 41 Q CA 3.257 59.054 55.803 -0.011 0.000 0.885 41 Q CB -0.035 28.699 28.738 -0.007 0.000 0.941 41 Q HN -0.304 8.218 8.270 -0.005 -0.256 0.464 42 I N -2.069 118.498 120.570 -0.004 0.000 2.810 42 I HA -0.174 3.999 4.170 0.004 0.000 0.262 42 I C 1.261 177.379 176.117 0.001 0.000 1.131 42 I CA 2.043 63.345 61.300 0.003 0.000 1.453 42 I CB 0.131 38.137 38.000 0.010 0.000 1.161 42 I HN -0.505 7.551 8.210 -0.003 0.153 0.444 43 L N 0.245 121.463 121.223 -0.008 0.000 2.017 43 L HA -0.467 3.870 4.340 -0.004 0.000 0.208 43 L C 2.279 179.103 176.870 -0.076 0.000 1.073 43 L CA 3.736 58.563 54.840 -0.022 0.000 0.745 43 L CB -0.622 41.432 42.059 -0.009 0.000 0.894 43 L HN -0.610 7.552 8.230 -0.005 0.065 0.432 44 Q N -3.321 116.435 119.800 -0.074 0.000 2.020 44 Q HA -0.521 3.717 4.340 -0.169 0.000 0.202 44 Q C 2.324 178.273 176.000 -0.085 0.000 0.982 44 Q CA 3.754 59.495 55.803 -0.104 0.000 0.838 44 Q CB -0.409 28.288 28.738 -0.067 0.000 0.899 44 Q HN 0.748 8.871 8.270 -0.047 0.119 0.423 45 Q N -0.890 118.886 119.800 -0.041 0.000 2.096 45 Q HA -0.372 3.953 4.340 -0.024 0.000 0.208 45 Q C 2.128 178.135 176.000 0.011 0.000 0.993 45 Q CA 3.349 59.142 55.803 -0.017 0.000 0.862 45 Q CB -0.489 28.245 28.738 -0.007 0.000 0.915 45 Q HN -0.522 7.729 8.270 -0.032 0.000 0.416 46 A N -1.153 121.684 122.820 0.028 0.000 1.877 46 A HA -0.291 4.185 4.320 0.261 0.000 0.216 46 A C 1.685 179.303 177.584 0.057 0.000 1.186 46 A CA 3.076 55.187 52.037 0.124 0.000 0.620 46 A CB -0.628 18.430 19.000 0.096 0.000 0.822 46 A HN -0.373 7.783 8.150 0.004 -0.003 0.443 47 L N -0.148 120.975 121.223 -0.166 0.000 1.970 47 L HA -0.223 3.854 4.340 -0.438 0.000 0.212 47 L C 2.207 178.992 176.870 -0.141 0.000 1.071 47 L CA 2.893 57.501 54.840 -0.387 0.000 0.751 47 L CB -0.456 41.133 42.059 -0.783 0.000 0.889 47 L HN -0.175 7.872 8.230 -0.197 0.065 0.432 48 K N -0.725 119.617 120.400 -0.096 0.000 2.032 48 K HA -0.554 3.742 4.320 -0.040 0.000 0.218 48 K C 2.033 178.650 176.600 0.029 0.000 1.054 48 K CA 3.746 60.013 56.287 -0.033 0.000 0.941 48 K CB -0.332 32.149 32.500 -0.031 0.000 0.720 48 K HN 0.568 8.630 8.250 -0.116 0.118 0.449 49 D N -1.162 119.278 120.400 0.066 0.000 2.108 49 D HA -0.255 4.405 4.640 0.034 0.000 0.190 49 D C 2.602 179.060 176.300 0.262 0.000 0.995 49 D CA 2.781 56.848 54.000 0.112 0.000 0.834 49 D CB -0.389 40.453 40.800 0.070 0.000 0.967 49 D HN -0.250 8.152 8.370 0.053 0.000 0.446 50 S N -1.784 114.172 115.700 0.426 0.000 2.413 50 S HA -0.322 4.442 4.470 0.491 0.000 0.237 50 S C 1.154 175.863 174.600 0.181 0.000 1.044 50 S CA 2.273 60.664 58.200 0.318 0.000 1.024 50 S CB 0.531 63.798 63.200 0.111 0.000 0.829 50 S HN 0.006 8.470 8.310 0.427 0.102 0.475 51 N N -1.269 117.505 118.700 0.123 0.000 2.948 51 N HA -0.284 4.601 4.740 0.058 -0.110 0.239 51 N C -0.826 174.744 175.510 0.101 0.000 0.954 51 N CA 0.881 53.983 53.050 0.086 0.000 0.941 51 N CB -0.833 37.705 38.487 0.085 0.000 1.101 51 N HN 0.219 8.414 8.380 0.098 0.244 0.579 52 G N -3.379 105.512 108.800 0.152 0.000 2.189 52 G HA2 -0.308 3.923 3.960 0.451 0.000 0.113 52 G HA3 -0.308 3.782 3.960 0.216 0.000 0.113 52 G C -2.011 173.099 174.900 0.350 0.000 1.038 52 G CA -0.240 45.044 45.100 0.306 0.000 0.704 52 G HN -0.329 7.988 8.290 0.136 0.054 0.490 53 N N -0.165 118.733 118.700 0.331 0.000 2.491 53 N HA 0.301 5.093 4.740 0.087 0.000 0.274 53 N C -0.527 175.126 175.510 0.238 0.000 1.023 53 N CA -0.941 52.212 53.050 0.170 0.000 0.902 53 N CB 2.082 40.596 38.487 0.046 0.000 1.267 53 N HN -0.522 8.031 8.380 0.289 0.000 0.503 54 L N 6.704 127.965 121.223 0.064 0.000 1.994 54 L HA -0.341 4.272 4.340 0.455 0.000 0.208 54 L C 0.741 177.592 176.870 -0.033 0.000 1.071 54 L CA 3.716 58.579 54.840 0.037 0.000 0.745 54 L CB 0.287 42.167 42.059 -0.298 0.000 0.892 54 L HN 0.551 8.684 8.230 -0.163 0.000 0.431 55 E N -0.974 119.169 120.200 -0.095 0.000 2.147 55 E HA -0.382 3.909 4.350 -0.099 0.000 0.199 55 E C 2.188 178.647 176.600 -0.235 0.000 1.005 55 E CA 3.645 59.972 56.400 -0.123 0.000 0.810 55 E CB -0.599 29.042 29.700 -0.097 0.000 0.736 55 E HN 0.388 8.687 8.360 -0.100 0.000 0.460 56 L N -3.137 117.879 121.223 -0.346 0.000 2.131 56 L HA -0.273 3.537 4.340 -0.882 0.000 0.206 56 L C 1.920 178.035 176.870 -1.259 0.000 1.087 56 L CA 2.805 57.100 54.840 -0.908 0.000 0.767 56 L CB -1.032 40.599 42.059 -0.714 0.000 0.917 56 L HN -0.150 7.848 8.230 -0.215 0.103 0.441 57 A N 0.145 122.689 122.820 -0.459 0.000 1.969 57 A HA -0.247 4.004 4.320 -0.115 0.000 0.218 57 A C 2.615 180.144 177.584 -0.091 0.000 1.169 57 A CA 3.047 54.990 52.037 -0.157 0.000 0.635 57 A CB -0.676 18.392 19.000 0.114 0.000 0.810 57 A HN 0.316 8.136 8.150 -0.196 0.213 0.445 58 V N -1.530 118.318 119.914 -0.110 0.000 2.446 58 V HA -0.424 3.699 4.120 0.005 0.000 0.244 58 V C 1.539 177.604 176.094 -0.048 0.000 1.039 58 V CA 4.206 66.480 62.300 -0.044 0.000 1.045 58 V CB -0.362 31.441 31.823 -0.033 0.000 0.681 58 V HN 0.617 8.514 8.190 -0.142 0.208 0.459 59 A N 2.083 124.819 122.820 -0.140 0.000 1.883 59 A HA -0.152 4.168 4.320 0.000 0.000 0.217 59 A C 2.636 180.307 177.584 0.144 0.000 1.186 59 A CA 3.249 55.260 52.037 -0.045 0.000 0.624 59 A CB -0.521 18.414 19.000 -0.109 0.000 0.822 59 A HN 0.236 8.055 8.150 -0.255 0.178 0.444 60 F N -3.068 116.897 119.950 0.025 0.000 2.134 60 F HA -0.185 4.350 4.527 0.013 0.000 0.299 60 F C 2.025 177.833 175.800 0.014 0.000 1.097 60 F CA 1.275 59.285 58.000 0.017 0.000 1.264 60 F CB -1.017 37.991 39.000 0.014 0.000 1.001 60 F HN 0.237 8.227 8.300 -0.326 0.115 0.479 61 L N -1.864 119.476 121.223 0.195 0.000 2.044 61 L HA -0.277 4.129 4.340 0.110 0.000 0.205 61 L C 2.125 179.043 176.870 0.080 0.000 1.075 61 L CA 2.982 57.889 54.840 0.111 0.000 0.747 61 L CB -0.297 41.808 42.059 0.077 0.000 0.903 61 L HN -0.569 7.673 8.230 0.150 0.079 0.435 62 T N -0.789 113.807 114.554 0.070 0.000 2.788 62 T HA -0.249 4.125 4.350 0.041 0.000 0.268 62 T C 1.665 176.400 174.700 0.058 0.000 1.044 62 T CA 2.612 64.743 62.100 0.051 0.000 1.139 62 T CB -0.479 68.411 68.868 0.036 0.000 0.867 62 T HN 0.616 8.761 8.240 0.065 0.133 0.454 63 A N 0.375 123.246 122.820 0.085 0.000 3.019 63 A HA 0.128 4.482 4.320 0.056 0.000 0.262 63 A C -0.942 176.680 177.584 0.064 0.000 1.509 63 A CA -0.029 52.054 52.037 0.077 0.000 1.159 63 A CB -1.415 17.646 19.000 0.103 0.000 1.042 63 A HN 0.044 8.067 8.150 0.117 0.197 0.641 64 K N -2.854 117.577 120.400 0.053 0.000 3.130 64 K HA 0.038 4.376 4.320 0.030 0.000 0.201 64 K C -0.342 176.276 176.600 0.030 0.000 1.858 64 K CA 0.258 56.568 56.287 0.039 0.000 1.442 64 K CB 2.241 34.768 32.500 0.046 0.000 2.171 64 K HN -0.367 7.816 8.250 0.051 0.097 0.617 65 N N 1.206 119.926 118.700 0.033 0.000 2.626 65 N HA 0.184 4.937 4.740 0.021 0.000 0.242 65 N C -1.868 173.656 175.510 0.024 0.000 1.005 65 N CA -0.184 52.881 53.050 0.025 0.000 0.905 65 N CB 0.927 39.429 38.487 0.025 0.000 1.128 65 N HN -0.017 8.388 8.380 0.041 0.000 0.512 66 A N 2.806 125.639 122.820 0.020 0.000 2.486 66 A HA 0.362 4.693 4.320 0.018 0.000 0.289 66 A C -1.275 176.317 177.584 0.014 0.000 1.176 66 A CA -0.769 51.279 52.037 0.018 0.000 0.757 66 A CB 2.048 21.060 19.000 0.019 0.000 1.337 66 A HN -0.104 8.058 8.150 0.019 0.000 0.423 67 K N 1.546 121.954 120.400 0.012 0.000 2.295 67 K HA 0.022 4.348 4.320 0.010 0.000 0.270 67 K C 0.794 177.400 176.600 0.009 0.000 1.011 67 K CA -0.079 56.214 56.287 0.010 0.000 0.953 67 K CB 0.297 32.803 32.500 0.009 0.000 0.956 67 K HN 0.050 8.307 8.250 0.013 0.000 0.477 68 T N 1.810 116.368 114.554 0.008 0.000 2.813 68 T HA 0.115 4.470 4.350 0.008 0.000 0.297 68 T C -0.625 174.079 174.700 0.007 0.000 1.036 68 T CA -1.551 60.554 62.100 0.007 0.000 1.044 68 T CB -0.337 68.535 68.868 0.006 0.000 0.993 68 T HN 0.032 8.277 8.240 0.008 0.000 0.535 69 P HA 0.292 4.716 4.420 0.006 0.000 0.277 69 P C -1.627 175.676 177.300 0.005 0.000 1.271 69 P CA -1.538 61.565 63.100 0.006 0.000 0.795 69 P CB -1.227 30.476 31.700 0.006 0.000 1.101 70 P HA 0.132 4.554 4.420 0.004 0.000 0.226 70 P C -1.061 176.241 177.300 0.003 0.000 1.783 70 P CA -0.318 62.784 63.100 0.004 0.000 0.980 70 P CB -1.455 30.248 31.700 0.004 0.000 1.967 71 Q N 0.931 120.733 119.800 0.004 0.000 2.180 71 Q HA 0.137 4.479 4.340 0.003 0.000 0.241 71 Q C -0.584 175.417 176.000 0.003 0.000 0.970 71 Q CA -1.269 54.536 55.803 0.003 0.000 0.919 71 Q CB 2.057 30.797 28.738 0.003 0.000 1.222 71 Q HN -0.144 8.070 8.270 0.004 0.059 0.482 72 E N 1.285 121.487 120.200 0.003 0.000 2.159 72 E HA -0.098 4.254 4.350 0.002 0.000 0.272 72 E C -0.848 175.754 176.600 0.002 0.000 1.138 72 E CA 0.768 57.169 56.400 0.002 0.000 0.915 72 E CB -0.042 29.659 29.700 0.002 0.000 1.028 72 E HN 0.111 8.473 8.360 0.002 0.000 0.423 73 E N 2.509 122.710 120.200 0.002 0.000 2.393 73 E HA 0.060 4.411 4.350 0.002 0.000 0.278 73 E C -1.556 175.046 176.600 0.003 0.000 1.171 73 E CA -0.429 55.972 56.400 0.002 0.000 0.904 73 E CB 2.148 31.850 29.700 0.003 0.000 1.309 73 E HN 0.132 8.494 8.360 0.002 0.000 0.423 74 T N 0.766 115.321 114.554 0.002 0.000 2.899 74 T HA 0.289 4.640 4.350 0.002 0.000 0.284 74 T C -0.304 174.398 174.700 0.003 0.000 1.004 74 T CA -0.392 61.709 62.100 0.002 0.000 1.043 74 T CB 0.625 69.494 68.868 0.002 0.000 1.013 74 T HN -0.145 8.096 8.240 0.002 0.000 0.518 75 S N 1.756 117.457 115.700 0.003 0.000 5.323 75 S HA 0.035 4.507 4.470 0.003 0.000 0.152 75 S C -0.958 173.644 174.600 0.003 0.000 1.116 75 S CA 0.685 58.887 58.200 0.003 0.000 1.363 75 S CB 0.581 63.783 63.200 0.004 0.000 1.891 75 S HN 0.077 8.388 8.310 0.003 0.000 0.543 76 G N 4.121 112.922 108.800 0.003 0.000 3.055 76 G HA2 -0.128 3.834 3.960 0.003 0.000 0.654 76 G HA3 -0.128 3.834 3.960 0.003 0.000 0.654 76 G C -2.577 172.324 174.900 0.003 0.000 1.134 76 G CA -0.563 44.539 45.100 0.003 0.000 1.049 76 G HN 0.116 8.408 8.290 0.003 0.000 0.458 77 P HA 0.711 5.133 4.420 0.003 0.000 0.279 77 P C -0.878 176.424 177.300 0.003 0.000 1.282 77 P CA -0.503 62.598 63.100 0.003 0.000 0.788 77 P CB 1.715 33.416 31.700 0.003 0.000 1.139 78 S N -1.398 114.304 115.700 0.003 0.000 2.556 78 S HA 0.198 4.669 4.470 0.002 0.000 0.271 78 S C -1.145 173.457 174.600 0.002 0.000 1.135 78 S CA -0.119 58.082 58.200 0.002 0.000 0.858 78 S CB 1.206 64.408 63.200 0.003 0.000 1.114 78 S HN -0.122 8.189 8.310 0.003 0.000 0.468 79 S N 2.616 118.317 115.700 0.002 0.000 2.611 79 S HA 0.267 4.738 4.470 0.002 0.000 0.268 79 S C -0.777 173.824 174.600 0.002 0.000 1.156 79 S CA 0.038 58.239 58.200 0.002 0.000 0.817 79 S CB 1.171 64.372 63.200 0.002 0.000 1.122 79 S HN -0.094 8.217 8.310 0.002 0.000 0.466 80 G N 0.000 108.801 108.800 0.001 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 80 G CA 0.000 45.101 45.100 0.001 0.000 0.502 80 G HN 0.000 8.291 8.290 0.001 0.000 0.925