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 2jtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATADDFKLI RDIHSTGGRR QVFGSREQKP FEDLVDLGWL KRSSVDSRAT DATA SEQUENCE HYQITERGTS AALRS 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 4.451 4.480 -0.049 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.144 0.000 1.302 2 A N 1.464 124.136 122.820 -0.247 0.000 2.351 2 A HA 0.147 4.368 4.320 -0.286 -0.072 0.257 2 A C -0.574 176.994 177.584 -0.026 0.000 1.087 2 A CA -0.371 51.483 52.037 -0.305 0.000 0.798 2 A CB 0.886 19.421 19.000 -0.774 0.000 1.033 2 A HN -0.238 7.739 8.150 -0.288 0.000 0.488 3 T N 0.187 114.747 114.554 0.010 0.000 2.897 3 T HA 0.100 4.560 4.350 0.184 0.000 0.278 3 T C 0.987 175.893 174.700 0.345 0.000 0.981 3 T CA -1.377 60.813 62.100 0.149 0.000 0.973 3 T CB 2.218 71.125 68.868 0.064 0.000 1.092 3 T HN 0.292 8.913 8.240 -0.079 -0.429 0.543 4 A N 1.753 124.760 122.820 0.312 0.000 1.972 4 A HA -0.213 4.440 4.320 0.554 0.000 0.219 4 A C 1.638 179.383 177.584 0.268 0.000 1.169 4 A CA 3.260 55.494 52.037 0.328 0.000 0.635 4 A CB -0.224 18.838 19.000 0.104 0.000 0.810 4 A HN 0.560 8.826 8.150 0.194 0.000 0.446 5 D N -3.653 116.837 120.400 0.151 0.000 2.178 5 D HA -0.236 4.453 4.640 0.082 0.000 0.202 5 D C 1.537 177.874 176.300 0.062 0.000 0.974 5 D CA 2.922 56.972 54.000 0.084 0.000 0.841 5 D CB 0.128 40.950 40.800 0.037 0.000 0.953 5 D HN -0.320 8.106 8.370 0.127 0.021 0.478 6 D N -0.493 119.939 120.400 0.054 0.000 2.194 6 D HA -0.181 4.393 4.640 -0.110 0.000 0.204 6 D C 2.329 178.652 176.300 0.038 0.000 0.964 6 D CA 2.956 56.925 54.000 -0.052 0.000 0.846 6 D CB -0.177 40.504 40.800 -0.198 0.000 0.962 6 D HN -0.455 7.824 8.370 0.093 0.146 0.490 7 F N 0.003 120.047 119.950 0.157 0.000 2.171 7 F HA -0.403 4.262 4.527 0.230 0.000 0.300 7 F C 1.860 177.698 175.800 0.063 0.000 1.090 7 F CA 4.120 62.209 58.000 0.148 0.000 1.293 7 F CB -0.239 38.821 39.000 0.100 0.000 1.013 7 F HN -0.427 8.024 8.300 0.390 0.083 0.486 8 K N -1.337 119.192 120.400 0.216 0.000 2.147 8 K HA -0.332 4.058 4.320 0.116 0.000 0.205 8 K C 2.394 179.030 176.600 0.060 0.000 1.049 8 K CA 3.035 59.391 56.287 0.114 0.000 0.936 8 K CB -0.383 32.166 32.500 0.082 0.000 0.722 8 K HN -0.381 7.924 8.250 0.238 0.088 0.446 9 L N -0.370 120.856 121.223 0.005 0.000 2.068 9 L HA -0.218 4.076 4.340 -0.078 0.000 0.204 9 L C 1.568 178.386 176.870 -0.086 0.000 1.076 9 L CA 2.692 57.465 54.840 -0.111 0.000 0.753 9 L CB 0.246 42.129 42.059 -0.293 0.000 0.910 9 L HN -0.712 7.384 8.230 0.020 0.146 0.439 10 I N -1.536 119.027 120.570 -0.011 0.000 2.394 10 I HA -0.400 3.767 4.170 -0.004 0.000 0.251 10 I C 0.770 176.992 176.117 0.174 0.000 1.136 10 I CA 1.626 62.962 61.300 0.061 0.000 1.425 10 I CB 0.124 38.208 38.000 0.140 0.000 1.079 10 I HN 0.322 8.438 8.210 0.019 0.105 0.425 11 R N -1.968 118.632 120.500 0.167 0.000 2.115 11 R HA -0.282 4.247 4.340 0.315 0.000 0.226 11 R C 1.601 178.014 176.300 0.188 0.000 1.100 11 R CA 3.053 59.273 56.100 0.201 0.000 0.980 11 R CB -0.988 29.373 30.300 0.101 0.000 0.875 11 R HN -0.242 8.091 8.270 0.128 0.014 0.445 12 D N 0.037 120.508 120.400 0.118 0.000 2.144 12 D HA -0.173 4.525 4.640 0.096 0.000 0.199 12 D C 2.099 178.460 176.300 0.102 0.000 0.984 12 D CA 3.311 57.370 54.000 0.100 0.000 0.834 12 D CB -0.082 40.768 40.800 0.084 0.000 0.955 12 D HN -0.665 7.644 8.370 0.092 0.116 0.465 13 I N -2.021 118.596 120.570 0.079 0.000 2.264 13 I HA -0.475 3.739 4.170 0.072 0.000 0.248 13 I C 1.380 177.465 176.117 -0.053 0.000 1.111 13 I CA 3.161 64.468 61.300 0.012 0.000 1.382 13 I CB -1.290 36.667 38.000 -0.073 0.000 1.060 13 I HN -0.577 7.572 8.210 0.075 0.106 0.418 14 H N -1.120 117.976 119.070 0.043 0.000 2.395 14 H HA -0.127 4.449 4.556 0.032 0.000 0.299 14 H C 3.496 178.842 175.328 0.030 0.000 1.070 14 H CA 3.713 59.778 56.048 0.030 0.000 1.356 14 H CB -0.071 29.698 29.762 0.012 0.000 1.401 14 H HN -0.688 7.577 8.280 0.164 0.114 0.524 15 S N 1.428 117.221 115.700 0.156 0.000 2.474 15 S HA -0.202 4.321 4.470 0.089 0.000 0.235 15 S C 0.962 175.605 174.600 0.071 0.000 0.997 15 S CA 2.809 61.066 58.200 0.097 0.000 0.949 15 S CB -0.121 63.129 63.200 0.082 0.000 0.766 15 S HN 0.010 8.345 8.310 0.176 0.080 0.517 16 T N 0.234 114.828 114.554 0.067 0.000 3.122 16 T HA 0.131 4.509 4.350 0.046 0.000 0.250 16 T C 0.012 174.736 174.700 0.040 0.000 1.067 16 T CA -0.218 61.911 62.100 0.050 0.000 0.966 16 T CB -0.031 68.868 68.868 0.051 0.000 1.002 16 T HN -0.466 7.655 8.240 0.074 0.164 0.542 17 G N -1.181 107.646 108.800 0.045 0.000 2.253 17 G HA2 -0.196 3.790 3.960 0.044 0.000 0.209 17 G HA3 -0.196 3.783 3.960 0.032 0.000 0.209 17 G C 0.005 174.921 174.900 0.028 0.000 0.997 17 G CA 0.010 45.133 45.100 0.038 0.000 0.640 17 G HN -0.146 7.977 8.290 0.060 0.203 0.496 18 G N -1.308 107.491 108.800 -0.002 0.000 2.481 18 G HA2 -0.327 3.535 3.960 -0.164 0.000 0.200 18 G HA3 -0.327 3.621 3.960 -0.021 0.000 0.200 18 G C -1.646 173.225 174.900 -0.049 0.000 1.012 18 G CA 0.095 45.159 45.100 -0.060 0.000 0.676 18 G HN 0.236 8.466 8.290 0.001 0.061 0.488 19 R N -0.034 120.470 120.500 0.007 0.000 2.604 19 R HA 0.783 5.321 4.340 0.057 -0.164 0.287 19 R C -1.043 175.292 176.300 0.059 0.000 0.970 19 R CA -0.744 55.385 56.100 0.048 0.000 0.946 19 R CB 2.598 32.939 30.300 0.068 0.000 1.127 19 R HN -0.249 7.965 8.270 0.015 0.065 0.473 20 R N 1.840 122.399 120.500 0.098 0.000 2.518 20 R HA 0.321 4.674 4.340 0.021 0.000 0.296 20 R C -1.837 174.464 176.300 0.002 0.000 1.080 20 R CA -1.334 54.809 56.100 0.073 0.000 0.922 20 R CB 2.903 33.315 30.300 0.188 0.000 1.184 20 R HN 1.091 9.333 8.270 0.145 0.115 0.445 21 Q N 5.246 124.933 119.800 -0.189 0.000 2.278 21 Q HA 0.636 5.022 4.340 -0.322 -0.239 0.257 21 Q C -1.068 174.635 176.000 -0.495 0.000 0.928 21 Q CA -1.012 54.541 55.803 -0.416 0.000 0.932 21 Q CB 1.020 29.294 28.738 -0.772 0.000 1.221 21 Q HN 0.231 8.396 8.270 -0.175 0.000 0.434 22 V N 3.833 123.473 119.914 -0.457 0.000 2.540 22 V HA 0.257 4.035 4.120 -0.570 0.000 0.302 22 V C -0.560 175.321 176.094 -0.356 0.000 1.035 22 V CA -1.389 60.609 62.300 -0.503 0.000 0.873 22 V CB 1.984 33.392 31.823 -0.692 0.000 0.992 22 V HN 0.613 8.627 8.190 -0.295 0.000 0.428 23 F N 6.012 125.875 119.950 -0.145 0.000 2.046 23 F HA -0.112 4.554 4.527 -0.096 -0.197 0.297 23 F C 1.544 177.306 175.800 -0.063 0.000 1.123 23 F CA 3.068 61.012 58.000 -0.093 0.000 1.199 23 F CB 0.448 39.405 39.000 -0.071 0.000 0.972 23 F HN 0.703 8.804 8.300 -0.332 0.000 0.474 24 G N -7.177 101.713 108.800 0.151 0.000 2.513 24 G HA2 -0.122 3.878 3.960 0.067 0.000 0.182 24 G HA3 -0.122 3.889 3.960 0.086 0.000 0.182 24 G C -1.800 173.145 174.900 0.074 0.000 1.190 24 G CA -0.395 44.757 45.100 0.087 0.000 0.987 24 G HN -0.329 8.075 8.290 0.191 0.000 0.479 25 S N -0.826 114.910 115.700 0.059 0.000 3.443 25 S HA -0.363 4.129 4.470 0.037 0.000 0.635 25 S C 1.551 176.182 174.600 0.053 0.000 2.555 25 S CA 1.043 59.270 58.200 0.046 0.000 2.778 25 S CB -0.305 62.918 63.200 0.039 0.000 0.331 25 S HN 0.061 8.404 8.310 0.056 0.000 1.765 26 R N 1.570 122.098 120.500 0.046 0.000 2.152 26 R HA -0.277 4.090 4.340 0.046 0.000 0.232 26 R C 2.089 178.434 176.300 0.075 0.000 1.117 26 R CA 2.726 58.855 56.100 0.050 0.000 0.981 26 R CB -0.232 30.090 30.300 0.037 0.000 0.870 26 R HN 0.537 8.829 8.270 0.038 0.000 0.451 27 E N -1.611 118.640 120.200 0.085 0.000 2.153 27 E HA -0.248 4.192 4.350 0.149 0.000 0.194 27 E C 1.306 178.020 176.600 0.190 0.000 0.988 27 E CA 2.754 59.233 56.400 0.131 0.000 0.811 27 E CB -0.959 28.802 29.700 0.102 0.000 0.746 27 E HN 0.204 8.575 8.360 0.069 0.030 0.466 28 Q N -2.498 117.362 119.800 0.100 0.000 2.331 28 Q HA -0.291 4.010 4.340 -0.065 0.000 0.203 28 Q C 1.172 177.275 176.000 0.172 0.000 0.944 28 Q CA 2.110 57.962 55.803 0.081 0.000 0.892 28 Q CB -0.032 28.743 28.738 0.062 0.000 0.983 28 Q HN -0.451 7.731 8.270 0.078 0.134 0.482 29 K N -0.542 119.934 120.400 0.126 0.000 2.020 29 K HA -0.237 4.128 4.320 0.075 0.000 0.212 29 K C 0.191 176.814 176.600 0.039 0.000 1.050 29 K CA 4.186 60.518 56.287 0.075 0.000 0.929 29 K CB -2.779 29.747 32.500 0.044 0.000 0.714 29 K HN -0.654 7.508 8.250 0.111 0.155 0.443 30 P HA -0.091 4.248 4.420 -0.134 0.000 0.220 30 P C 1.607 178.765 177.300 -0.235 0.000 1.148 30 P CA 2.456 65.482 63.100 -0.124 0.000 0.803 30 P CB -0.509 31.091 31.700 -0.167 0.000 0.782 31 F N -1.063 118.716 119.950 -0.286 0.000 2.128 31 F HA -0.298 3.956 4.527 -0.454 0.000 0.295 31 F C 2.073 177.576 175.800 -0.495 0.000 1.100 31 F CA 3.810 61.471 58.000 -0.565 0.000 1.260 31 F CB -0.115 38.270 39.000 -1.025 0.000 1.009 31 F HN -0.769 7.536 8.300 0.238 0.138 0.476 32 E N -1.966 118.212 120.200 -0.037 0.000 2.208 32 E HA -0.391 4.160 4.350 0.335 0.000 0.193 32 E C 2.164 178.786 176.600 0.036 0.000 0.988 32 E CA 2.588 59.080 56.400 0.153 0.000 0.828 32 E CB -0.611 29.222 29.700 0.221 0.000 0.763 32 E HN -0.093 8.286 8.360 0.033 0.000 0.478 33 D N 0.951 121.324 120.400 -0.045 0.000 2.144 33 D HA -0.206 4.389 4.640 -0.075 0.000 0.200 33 D C 2.128 178.319 176.300 -0.182 0.000 0.978 33 D CA 3.090 57.026 54.000 -0.107 0.000 0.833 33 D CB 0.120 40.840 40.800 -0.134 0.000 0.961 33 D HN 0.096 8.348 8.370 -0.046 0.090 0.470 34 L N -1.923 119.173 121.223 -0.213 0.000 2.201 34 L HA -0.364 3.699 4.340 -0.461 0.000 0.212 34 L C 1.607 178.427 176.870 -0.082 0.000 1.105 34 L CA 2.727 57.418 54.840 -0.248 0.000 0.775 34 L CB -0.290 41.661 42.059 -0.180 0.000 0.913 34 L HN -0.351 7.673 8.230 -0.206 0.082 0.440 35 V N 0.855 120.776 119.914 0.013 0.000 2.343 35 V HA -0.408 3.988 4.120 0.130 -0.199 0.247 35 V C 2.500 178.613 176.094 0.033 0.000 1.051 35 V CA 3.368 65.724 62.300 0.094 0.000 1.036 35 V CB -0.786 31.150 31.823 0.189 0.000 0.654 35 V HN -0.429 7.643 8.190 0.006 0.121 0.451 36 D N -0.675 119.715 120.400 -0.015 0.000 2.144 36 D HA -0.259 4.376 4.640 -0.008 0.000 0.199 36 D C 1.843 178.097 176.300 -0.076 0.000 0.984 36 D CA 2.881 56.859 54.000 -0.038 0.000 0.834 36 D CB 0.360 41.128 40.800 -0.054 0.000 0.955 36 D HN -0.390 7.883 8.370 -0.021 0.084 0.465 37 L N -4.647 116.476 121.223 -0.167 0.000 2.395 37 L HA -0.166 4.059 4.340 -0.192 0.000 0.218 37 L C 0.297 177.121 176.870 -0.076 0.000 1.130 37 L CA 0.891 55.577 54.840 -0.257 0.000 0.826 37 L CB 0.497 42.151 42.059 -0.674 0.000 0.941 37 L HN -0.269 7.746 8.230 -0.200 0.095 0.451 38 G N -4.260 104.559 108.800 0.032 0.000 2.144 38 G HA2 -0.333 3.766 3.960 0.122 0.000 0.218 38 G HA3 -0.333 3.727 3.960 0.168 0.000 0.218 38 G C 0.817 175.922 174.900 0.341 0.000 0.988 38 G CA 0.518 45.718 45.100 0.166 0.000 0.659 38 G HN -0.159 7.957 8.290 -0.009 0.168 0.522 39 W N -1.237 120.051 121.300 -0.021 0.000 2.630 39 W HA 0.350 5.081 4.660 -0.011 -0.077 0.271 39 W C -0.647 175.870 176.519 -0.004 0.000 1.244 39 W CA -0.504 56.825 57.345 -0.028 0.000 1.353 39 W CB 0.725 30.132 29.460 -0.088 0.000 1.080 39 W HN 0.512 8.738 8.180 0.234 0.095 0.594 40 L N -5.494 115.876 121.223 0.246 0.000 2.303 40 L HA 0.545 5.126 4.340 0.184 -0.130 0.266 40 L C -1.222 175.777 176.870 0.215 0.000 1.011 40 L CA -1.731 53.237 54.840 0.214 0.000 0.818 40 L CB 4.126 46.315 42.059 0.217 0.000 1.326 40 L HN -0.606 7.644 8.230 0.220 0.112 0.435 41 K N 0.107 120.642 120.400 0.224 0.000 2.541 41 K HA 0.354 4.762 4.320 0.146 0.000 0.250 41 K C -1.845 174.814 176.600 0.098 0.000 0.950 41 K CA -1.022 55.354 56.287 0.149 0.000 0.805 41 K CB 3.157 35.708 32.500 0.086 0.000 1.166 41 K HN 0.299 8.694 8.250 0.241 0.000 0.430 42 R N 7.018 127.522 120.500 0.006 0.000 2.235 42 R HA 0.415 4.716 4.340 -0.391 -0.196 0.338 42 R C -0.385 175.832 176.300 -0.139 0.000 1.087 42 R CA -0.106 55.845 56.100 -0.247 0.000 0.948 42 R CB -0.968 29.088 30.300 -0.406 0.000 1.099 42 R HN 0.550 8.856 8.270 0.059 0.000 0.483 43 S N 4.487 120.119 115.700 -0.114 0.000 2.346 43 S HA -0.000 4.433 4.470 -0.062 0.000 0.204 43 S C 0.391 174.934 174.600 -0.095 0.000 1.008 43 S CA 1.530 59.681 58.200 -0.080 0.000 0.925 43 S CB 0.530 63.692 63.200 -0.062 0.000 0.903 43 S HN -0.078 8.162 8.310 -0.116 0.000 0.537 44 S N 3.679 119.314 115.700 -0.108 0.000 2.701 44 S HA 0.028 4.439 4.470 -0.098 0.000 0.317 44 S C -1.642 172.937 174.600 -0.036 0.000 1.149 44 S CA -0.124 58.012 58.200 -0.106 0.000 1.052 44 S CB -0.482 62.554 63.200 -0.274 0.000 1.257 44 S HN 0.038 8.284 8.310 -0.107 0.000 0.532 45 V N 9.111 128.988 119.914 -0.063 0.000 2.267 45 V HA 0.031 4.089 4.120 -0.103 0.000 0.254 45 V C -1.008 175.071 176.094 -0.026 0.000 1.144 45 V CA -0.813 61.446 62.300 -0.069 0.000 0.992 45 V CB -1.339 30.437 31.823 -0.079 0.000 1.199 45 V HN -0.279 7.872 8.190 -0.066 0.000 0.493 46 D N 6.940 127.344 120.400 0.006 0.000 2.277 46 D HA 0.201 4.846 4.640 0.007 0.000 0.250 46 D C 0.564 176.869 176.300 0.008 0.000 1.032 46 D CA -0.754 53.256 54.000 0.017 0.000 0.947 46 D CB 2.260 43.092 40.800 0.053 0.000 1.159 46 D HN -0.603 7.783 8.370 0.027 0.000 0.460 47 S N 0.299 116.010 115.700 0.017 0.000 2.561 47 S HA -0.115 4.368 4.470 0.021 0.000 0.225 47 S C 0.759 175.387 174.600 0.047 0.000 0.977 47 S CA 1.787 60.002 58.200 0.025 0.000 0.926 47 S CB 0.015 63.228 63.200 0.022 0.000 0.769 47 S HN 0.386 8.706 8.310 0.017 0.000 0.533 48 R N -0.868 119.662 120.500 0.050 0.000 2.043 48 R HA 0.065 4.485 4.340 0.132 0.000 0.221 48 R C -1.305 175.044 176.300 0.081 0.000 1.196 48 R CA 1.155 57.311 56.100 0.094 0.000 0.949 48 R CB 0.544 30.891 30.300 0.078 0.000 0.838 48 R HN -0.217 8.013 8.270 0.037 0.061 0.446 49 A N -4.717 118.047 122.820 -0.095 0.000 2.408 49 A HA 0.355 4.644 4.320 -0.229 -0.106 0.295 49 A C -1.257 176.140 177.584 -0.310 0.000 1.040 49 A CA -0.910 50.937 52.037 -0.317 0.000 0.707 49 A CB 2.067 20.639 19.000 -0.715 0.000 1.235 49 A HN -0.197 7.911 8.150 -0.070 0.000 0.418 50 T N 7.626 122.035 114.554 -0.241 0.000 2.814 50 T HA 0.012 4.408 4.350 -0.144 -0.132 0.297 50 T C -0.460 174.022 174.700 -0.364 0.000 0.956 50 T CA 0.511 62.462 62.100 -0.249 0.000 1.123 50 T CB 0.328 69.040 68.868 -0.259 0.000 0.902 50 T HN 0.363 8.490 8.240 -0.189 0.000 0.528 51 H N 8.412 127.296 119.070 -0.310 0.000 2.723 51 H HA 0.102 4.574 4.556 -0.140 0.000 0.294 51 H C -1.088 174.062 175.328 -0.297 0.000 1.079 51 H CA -0.318 55.599 56.048 -0.219 0.000 1.411 51 H CB 0.033 29.709 29.762 -0.144 0.000 1.439 51 H HN 0.734 9.030 8.280 0.028 0.000 0.474 52 Y N 4.090 124.414 120.300 0.040 0.000 2.342 52 Y HA 0.292 5.055 4.550 0.069 -0.173 0.334 52 Y C -1.316 174.618 175.900 0.057 0.000 1.067 52 Y CA -0.646 57.495 58.100 0.068 0.000 1.128 52 Y CB 2.135 40.672 38.460 0.128 0.000 1.200 52 Y HN 0.784 9.063 8.280 0.194 0.117 0.464 53 Q N 2.342 122.250 119.800 0.179 0.000 2.365 53 Q HA 0.717 5.247 4.340 0.073 -0.146 0.269 53 Q C -0.422 175.620 176.000 0.071 0.000 1.061 53 Q CA -2.720 53.137 55.803 0.091 0.000 0.816 53 Q CB 4.882 33.649 28.738 0.048 0.000 1.325 53 Q HN 0.680 8.948 8.270 0.178 0.109 0.446 54 I N 2.206 122.768 120.570 -0.013 0.000 2.752 54 I HA -0.007 4.147 4.170 -0.026 0.000 0.287 54 I C -0.286 175.844 176.117 0.022 0.000 1.188 54 I CA 0.419 61.688 61.300 -0.052 0.000 1.427 54 I CB -0.063 37.789 38.000 -0.247 0.000 1.365 54 I HN 0.013 8.194 8.210 -0.047 0.000 0.585 55 T N 0.318 114.904 114.554 0.053 0.000 2.893 55 T HA 0.296 4.676 4.350 0.051 0.000 0.281 55 T C 0.855 175.582 174.700 0.045 0.000 1.027 55 T CA -2.111 60.024 62.100 0.058 0.000 0.953 55 T CB 3.364 72.282 68.868 0.085 0.000 1.434 55 T HN 0.209 8.489 8.240 0.066 0.000 0.597 56 E N 1.017 121.237 120.200 0.033 0.000 2.112 56 E HA -0.226 4.135 4.350 0.019 0.000 0.190 56 E C 2.348 178.930 176.600 -0.029 0.000 0.979 56 E CA 3.869 60.276 56.400 0.012 0.000 0.814 56 E CB -0.428 29.280 29.700 0.013 0.000 0.762 56 E HN 0.538 8.922 8.360 0.040 0.000 0.460 57 R N -0.605 119.878 120.500 -0.028 0.000 2.081 57 R HA -0.249 4.009 4.340 -0.138 0.000 0.235 57 R C 2.642 178.713 176.300 -0.382 0.000 1.131 57 R CA 2.950 58.968 56.100 -0.136 0.000 0.960 57 R CB -0.339 29.986 30.300 0.043 0.000 0.856 57 R HN 0.145 8.429 8.270 0.023 0.000 0.436 58 G N -2.851 105.834 108.800 -0.192 0.000 2.432 58 G HA2 -0.187 3.526 3.960 -0.412 0.000 0.219 58 G HA3 -0.187 3.933 3.960 0.025 -0.145 0.219 58 G C 1.337 176.247 174.900 0.016 0.000 1.135 58 G CA 2.013 47.025 45.100 -0.148 0.000 0.767 58 G HN 0.113 8.315 8.290 -0.034 0.068 0.550 59 T N 4.048 118.625 114.554 0.038 0.000 2.812 59 T HA -0.314 4.045 4.350 0.015 0.000 0.264 59 T C 1.727 176.329 174.700 -0.164 0.000 1.042 59 T CA 5.042 67.145 62.100 0.006 0.000 1.140 59 T CB -0.325 68.573 68.868 0.050 0.000 0.870 59 T HN -0.239 7.893 8.240 0.012 0.115 0.445 60 S N 1.546 117.144 115.700 -0.170 0.000 2.383 60 S HA -0.243 4.149 4.470 -0.131 0.000 0.227 60 S C 1.595 176.057 174.600 -0.229 0.000 1.026 60 S CA 2.800 60.896 58.200 -0.174 0.000 0.981 60 S CB -0.287 62.827 63.200 -0.142 0.000 0.818 60 S HN 0.029 8.069 8.310 -0.152 0.178 0.472 61 A N -0.206 122.363 122.820 -0.417 0.000 1.969 61 A HA -0.113 4.046 4.320 -0.267 0.000 0.218 61 A C 1.050 178.537 177.584 -0.161 0.000 1.169 61 A CA 2.435 54.184 52.037 -0.479 0.000 0.635 61 A CB -0.699 17.468 19.000 -1.388 0.000 0.810 61 A HN 0.086 7.815 8.150 -0.509 0.115 0.445 62 A N -2.718 119.967 122.820 -0.224 0.000 1.930 62 A HA -0.151 4.109 4.320 -0.100 0.000 0.215 62 A C 1.128 178.606 177.584 -0.177 0.000 1.176 62 A CA 2.070 53.970 52.037 -0.228 0.000 0.632 62 A CB -0.037 18.583 19.000 -0.634 0.000 0.819 62 A HN -0.731 7.130 8.150 -0.276 0.123 0.445 63 L N -3.308 117.809 121.223 -0.177 0.000 2.291 63 L HA -0.144 4.122 4.340 -0.123 0.000 0.214 63 L C 0.063 176.878 176.870 -0.091 0.000 1.120 63 L CA 0.709 55.474 54.840 -0.124 0.000 0.799 63 L CB 0.164 42.156 42.059 -0.111 0.000 0.925 63 L HN -0.521 7.503 8.230 -0.206 0.082 0.446 64 R N 0.113 120.567 120.500 -0.078 0.000 2.421 64 R HA -0.179 4.115 4.340 -0.077 0.000 0.305 64 R C -1.336 174.894 176.300 -0.118 0.000 1.039 64 R CA 0.082 56.136 56.100 -0.076 0.000 1.003 64 R CB -0.707 29.585 30.300 -0.013 0.000 0.959 64 R HN -0.466 7.612 8.270 -0.083 0.143 0.427 65 S N 0.000 115.624 115.700 -0.126 0.000 0.000 65 S HA 0.000 4.371 4.470 -0.165 0.000 0.000 65 S CA 0.000 58.123 58.200 -0.129 0.000 0.000 65 S CB 0.000 63.149 63.200 -0.085 0.000 0.000 65 S HN 0.000 8.245 8.310 -0.108 0.000 0.000