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 2kmt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQFTLYKNK DKSSAKTYPY FVDVQSDLLD NLNTRLVIPL TPIELLDKKA DATA SEQUENCE PSHLCPTIHI DEGDFIMLTQ QMTSVPVKIL SEPVNELSTF RNEIIAAIDF DATA SEQUENCE LITGI 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 4.502 4.480 0.036 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 S N 0.971 116.715 115.700 0.074 0.000 2.279 2 S HA 0.442 5.047 4.470 0.225 0.000 0.176 2 S C -1.971 172.657 174.600 0.046 0.000 1.554 2 S CA 0.211 58.468 58.200 0.096 0.000 1.242 2 S CB 0.529 63.736 63.200 0.010 0.000 1.163 2 S HN 0.232 8.733 8.310 0.031 -0.171 0.449 3 Q N 1.644 121.542 119.800 0.164 0.000 1.482 3 Q HA 0.050 4.387 4.340 -0.042 -0.022 0.144 3 Q C -0.823 175.306 176.000 0.215 0.000 0.441 3 Q CA 0.973 56.778 55.803 0.003 0.000 0.771 3 Q CB 1.739 30.297 28.738 -0.299 0.000 0.782 3 Q HN 0.179 8.663 8.270 0.356 0.000 0.155 4 F N 1.506 121.572 119.950 0.193 0.000 2.668 4 F HA 0.089 4.726 4.527 0.183 0.000 0.365 4 F C -0.984 174.872 175.800 0.094 0.000 1.165 4 F CA -0.162 57.930 58.000 0.155 0.000 1.344 4 F CB -1.684 37.373 39.000 0.095 0.000 1.658 4 F HN 0.134 8.409 8.300 -0.040 0.000 0.620 5 T N -1.329 113.377 114.554 0.253 0.000 2.924 5 T HA 0.203 4.481 4.350 -0.119 0.000 0.291 5 T C -1.293 173.264 174.700 -0.237 0.000 1.045 5 T CA -2.624 59.308 62.100 -0.281 0.000 1.015 5 T CB 2.929 71.156 68.868 -1.067 0.000 1.103 5 T HN -0.229 8.288 8.240 0.591 0.078 0.496 6 L N 6.078 127.179 121.223 -0.205 0.000 2.422 6 L HA 0.212 4.620 4.340 0.114 0.000 0.256 6 L C -2.135 174.748 176.870 0.021 0.000 1.202 6 L CA -0.929 53.901 54.840 -0.017 0.000 1.119 6 L CB -1.122 40.924 42.059 -0.022 0.000 1.383 6 L HN -0.001 8.097 8.230 -0.221 0.000 0.411 7 Y N 3.478 123.889 120.300 0.185 0.000 2.584 7 Y HA -0.064 4.599 4.550 0.188 0.000 0.351 7 Y C -0.337 175.753 175.900 0.316 0.000 1.030 7 Y CA -0.506 57.738 58.100 0.240 0.000 1.332 7 Y CB -1.381 37.230 38.460 0.252 0.000 1.148 7 Y HN -0.293 8.374 8.280 0.697 0.031 0.528 8 K N 5.658 126.266 120.400 0.348 0.000 2.011 8 K HA -0.200 4.142 4.320 0.066 0.017 0.216 8 K C -0.480 176.167 176.600 0.078 0.000 1.026 8 K CA 1.436 57.791 56.287 0.113 0.000 0.987 8 K CB 0.726 33.228 32.500 0.003 0.000 0.907 8 K HN 0.180 8.592 8.250 0.269 0.000 0.448 9 N N -2.716 116.049 118.700 0.110 0.000 2.600 9 N HA 0.101 5.112 4.740 0.452 0.000 0.272 9 N C -1.752 173.835 175.510 0.129 0.000 1.095 9 N CA -0.233 52.939 53.050 0.204 0.000 0.993 9 N CB 2.610 41.145 38.487 0.080 0.000 1.603 9 N HN -0.351 8.067 8.380 0.065 0.000 0.526 10 K N 0.512 120.995 120.400 0.138 0.000 2.207 10 K HA -0.334 4.309 4.320 0.086 -0.272 0.208 10 K C 0.676 177.310 176.600 0.056 0.000 1.046 10 K CA 2.002 58.339 56.287 0.083 0.000 0.929 10 K CB -0.215 32.320 32.500 0.060 0.000 0.720 10 K HN 0.431 8.809 8.250 0.173 -0.025 0.463 11 D N -0.833 119.600 120.400 0.055 0.000 2.438 11 D HA 0.234 4.888 4.640 0.024 0.000 0.257 11 D C -0.707 175.600 176.300 0.010 0.000 1.148 11 D CA -0.845 53.174 54.000 0.031 0.000 0.902 11 D CB 0.893 41.712 40.800 0.033 0.000 1.062 11 D HN -0.714 7.810 8.370 0.079 -0.106 0.518 12 K N 3.135 123.529 120.400 -0.009 0.000 2.366 12 K HA -0.426 3.841 4.320 -0.089 0.000 0.202 12 K C 1.318 177.880 176.600 -0.063 0.000 1.045 12 K CA 3.360 59.615 56.287 -0.053 0.000 0.934 12 K CB -0.272 32.203 32.500 -0.042 0.000 0.746 12 K HN 0.316 8.567 8.250 0.002 0.000 0.470 13 S N -0.625 115.055 115.700 -0.033 0.000 2.399 13 S HA -0.212 4.234 4.470 -0.040 0.000 0.231 13 S C 2.019 176.591 174.600 -0.047 0.000 1.022 13 S CA 2.721 60.901 58.200 -0.034 0.000 0.983 13 S CB -0.757 62.434 63.200 -0.015 0.000 0.803 13 S HN -0.307 7.917 8.310 -0.016 0.077 0.480 14 S N 2.028 117.711 115.700 -0.029 0.000 2.402 14 S HA -0.315 4.157 4.470 0.003 0.000 0.233 14 S C 1.024 175.568 174.600 -0.094 0.000 1.030 14 S CA 3.173 61.366 58.200 -0.012 0.000 1.003 14 S CB -0.317 62.925 63.200 0.071 0.000 0.813 14 S HN 0.343 8.520 8.310 -0.012 0.126 0.477 15 A N 0.243 122.968 122.820 -0.160 0.000 2.084 15 A HA -0.322 3.941 4.320 -0.331 -0.141 0.221 15 A C 1.213 178.682 177.584 -0.192 0.000 1.161 15 A CA 2.374 54.258 52.037 -0.255 0.000 0.653 15 A CB -0.684 18.128 19.000 -0.313 0.000 0.802 15 A HN -0.442 7.478 8.150 -0.142 0.145 0.457 16 K N -3.483 116.829 120.400 -0.147 0.000 2.059 16 K HA -0.267 3.992 4.320 -0.102 0.000 0.212 16 K C 1.720 178.206 176.600 -0.190 0.000 1.050 16 K CA 2.369 58.576 56.287 -0.132 0.000 0.927 16 K CB -0.081 32.355 32.500 -0.106 0.000 0.714 16 K HN -0.444 7.582 8.250 -0.124 0.149 0.447 17 T N -2.175 112.199 114.554 -0.300 0.000 3.071 17 T HA 0.046 4.157 4.350 -0.398 0.000 0.239 17 T C -1.051 173.270 174.700 -0.632 0.000 0.997 17 T CA 1.109 62.878 62.100 -0.551 0.000 1.134 17 T CB 2.594 70.960 68.868 -0.838 0.000 0.928 17 T HN -0.239 7.842 8.240 -0.265 -0.000 0.453 18 Y N -0.486 119.738 120.300 -0.128 0.000 2.349 18 Y HA 0.335 4.758 4.550 -0.213 0.000 0.324 18 Y C -2.027 173.636 175.900 -0.394 0.000 1.005 18 Y CA -2.964 55.003 58.100 -0.221 0.000 1.240 18 Y CB 0.693 39.065 38.460 -0.146 0.000 1.117 18 Y HN 0.165 8.173 8.280 -0.294 0.096 0.463 19 P HA 0.035 4.120 4.420 -0.665 -0.064 0.218 19 P C -1.689 174.871 177.300 -1.233 0.000 1.151 19 P CA 0.123 62.644 63.100 -0.966 0.000 0.850 19 P CB 1.482 32.296 31.700 -1.477 0.000 0.801 20 Y N -6.245 113.701 120.300 -0.589 0.000 2.818 20 Y HA 0.459 5.021 4.550 -0.550 -0.343 0.322 20 Y C -1.670 173.631 175.900 -0.999 0.000 1.323 20 Y CA -2.430 55.282 58.100 -0.647 0.000 1.090 20 Y CB 1.775 40.053 38.460 -0.303 0.000 1.328 20 Y HN -0.600 7.339 8.280 -0.569 0.000 0.482 21 F N -6.296 113.810 119.950 0.260 0.000 2.711 21 F HA 0.229 5.075 4.527 0.123 -0.245 0.313 21 F C -2.186 173.735 175.800 0.201 0.000 1.141 21 F CA -1.416 56.670 58.000 0.145 0.000 0.941 21 F CB 3.611 42.630 39.000 0.031 0.000 1.349 21 F HN 0.926 9.339 8.300 0.387 0.119 0.464 22 V N -0.960 119.154 119.914 0.333 0.000 2.409 22 V HA 0.224 4.660 4.120 0.527 0.000 0.290 22 V C -1.028 175.149 176.094 0.140 0.000 1.017 22 V CA -1.225 61.266 62.300 0.318 0.000 0.841 22 V CB 1.952 33.932 31.823 0.262 0.000 1.003 22 V HN 0.225 8.685 8.190 0.286 -0.097 0.426 23 D N 9.654 130.043 120.400 -0.019 0.000 2.426 23 D HA -0.134 4.344 4.640 -0.269 0.000 0.261 23 D C -1.426 174.857 176.300 -0.029 0.000 1.245 23 D CA 1.785 55.665 54.000 -0.199 0.000 0.917 23 D CB -0.305 40.255 40.800 -0.399 0.000 1.123 23 D HN 0.484 8.901 8.370 0.078 0.000 0.508 24 V N 2.621 122.503 119.914 -0.055 0.000 2.707 24 V HA 0.225 4.273 4.120 -0.120 0.000 0.271 24 V C -2.491 173.571 176.094 -0.052 0.000 1.013 24 V CA -0.764 61.508 62.300 -0.047 0.000 0.908 24 V CB 1.542 33.398 31.823 0.054 0.000 1.051 24 V HN 0.490 8.528 8.190 -0.078 0.106 0.476 25 Q N 5.941 125.693 119.800 -0.080 0.000 2.055 25 Q HA 0.070 4.385 4.340 -0.042 0.000 0.429 25 Q C -1.962 173.999 176.000 -0.065 0.000 0.427 25 Q CA -0.958 54.809 55.803 -0.061 0.000 1.085 25 Q CB 1.919 30.620 28.738 -0.062 0.000 0.703 25 Q HN 0.298 8.501 8.270 -0.112 0.000 0.351 26 S N 2.650 118.313 115.700 -0.060 0.000 3.298 26 S HA -0.185 4.259 4.470 -0.043 0.000 0.389 26 S C 0.547 175.113 174.600 -0.056 0.000 1.186 26 S CA 1.554 59.722 58.200 -0.053 0.000 1.034 26 S CB 0.399 63.567 63.200 -0.052 0.000 0.735 26 S HN 0.163 8.436 8.310 -0.062 0.000 0.510 27 D N 4.712 125.085 120.400 -0.045 0.000 2.194 27 D HA -0.135 4.470 4.640 -0.059 0.000 0.204 27 D C 0.774 177.052 176.300 -0.036 0.000 0.964 27 D CA 2.761 56.735 54.000 -0.044 0.000 0.846 27 D CB 0.030 40.811 40.800 -0.031 0.000 0.962 27 D HN 0.262 8.610 8.370 -0.037 0.000 0.490 28 L N -1.786 119.418 121.223 -0.030 0.000 2.130 28 L HA -0.027 4.300 4.340 -0.022 0.000 0.200 28 L C 1.037 177.890 176.870 -0.029 0.000 1.075 28 L CA 1.481 56.306 54.840 -0.025 0.000 0.768 28 L CB -0.251 41.796 42.059 -0.021 0.000 0.933 28 L HN -0.471 7.741 8.230 -0.031 0.000 0.451 29 L N -3.664 117.539 121.223 -0.034 0.000 2.715 29 L HA 0.003 4.323 4.340 -0.033 0.000 0.238 29 L C 0.503 177.344 176.870 -0.048 0.000 1.212 29 L CA -0.406 54.411 54.840 -0.038 0.000 1.017 29 L CB -1.285 40.750 42.059 -0.040 0.000 1.269 29 L HN -0.393 7.816 8.230 -0.034 0.000 0.452 30 D N 0.670 121.041 120.400 -0.048 0.000 2.103 30 D HA -0.351 4.326 4.640 -0.073 -0.081 0.190 30 D C 0.464 176.733 176.300 -0.052 0.000 0.997 30 D CA 3.183 57.148 54.000 -0.059 0.000 0.833 30 D CB 0.528 41.293 40.800 -0.058 0.000 0.961 30 D HN -0.153 8.065 8.370 -0.042 0.126 0.447 31 N N -4.751 113.929 118.700 -0.033 0.000 2.351 31 N HA 0.039 4.762 4.740 -0.029 0.000 0.254 31 N C 1.023 176.520 175.510 -0.021 0.000 1.241 31 N CA -0.448 52.589 53.050 -0.021 0.000 0.883 31 N CB 0.201 38.689 38.487 0.001 0.000 1.202 31 N HN -0.165 8.198 8.380 -0.029 0.000 0.512 32 L N -0.037 121.168 121.223 -0.030 0.000 1.943 32 L HA -0.236 4.091 4.340 -0.021 0.000 0.215 32 L C 0.380 177.233 176.870 -0.028 0.000 1.074 32 L CA 2.837 57.660 54.840 -0.027 0.000 0.759 32 L CB -0.478 41.562 42.059 -0.032 0.000 0.888 32 L HN -0.026 7.986 8.230 -0.037 0.196 0.433 33 N N -7.837 110.839 118.700 -0.039 0.000 1.975 33 N HA 0.103 4.822 4.740 -0.035 0.000 0.220 33 N C -1.865 173.607 175.510 -0.063 0.000 1.413 33 N CA -0.029 52.995 53.050 -0.042 0.000 0.722 33 N CB 2.660 41.125 38.487 -0.036 0.000 1.151 33 N HN 0.296 8.648 8.380 -0.046 0.000 0.557 34 T N -3.561 110.947 114.554 -0.078 0.000 2.770 34 T HA 0.258 4.597 4.350 -0.130 -0.067 0.323 34 T C -2.270 172.355 174.700 -0.125 0.000 1.683 34 T CA -0.269 61.765 62.100 -0.110 0.000 1.024 34 T CB 2.146 70.953 68.868 -0.102 0.000 1.557 34 T HN -0.568 7.631 8.240 -0.069 0.000 0.494 35 R N -1.082 119.319 120.500 -0.166 0.000 2.604 35 R HA 0.408 4.671 4.340 -0.128 0.000 0.270 35 R C -1.667 174.533 176.300 -0.167 0.000 1.052 35 R CA -1.188 54.812 56.100 -0.167 0.000 0.902 35 R CB 3.326 33.496 30.300 -0.217 0.000 1.233 35 R HN -0.239 7.917 8.270 -0.190 0.000 0.455 36 L N 3.544 124.695 121.223 -0.119 0.000 2.369 36 L HA 0.028 4.306 4.340 -0.104 0.000 0.279 36 L C -0.925 175.899 176.870 -0.077 0.000 1.108 36 L CA -0.442 54.343 54.840 -0.092 0.000 0.852 36 L CB 0.647 42.671 42.059 -0.058 0.000 1.169 36 L HN 0.248 8.415 8.230 -0.104 0.000 0.452 37 V N 0.742 120.614 119.914 -0.070 0.000 2.919 37 V HA 0.866 5.202 4.120 0.012 -0.209 0.316 37 V C -1.095 175.046 176.094 0.079 0.000 1.077 37 V CA -3.609 58.694 62.300 0.005 0.000 0.977 37 V CB 3.622 35.454 31.823 0.015 0.000 1.039 37 V HN -0.547 7.586 8.190 -0.095 0.000 0.441 38 I N 0.787 121.433 120.570 0.127 0.000 2.361 38 I HA 0.388 4.616 4.170 0.098 0.000 0.282 38 I C -1.484 174.729 176.117 0.160 0.000 1.075 38 I CA -3.063 58.309 61.300 0.120 0.000 1.205 38 I CB -0.048 38.008 38.000 0.094 0.000 1.406 38 I HN -0.409 7.954 8.210 0.143 -0.067 0.481 39 P HA -0.121 4.422 4.420 0.117 -0.052 0.250 39 P C -0.338 176.971 177.300 0.014 0.000 1.161 39 P CA -0.145 63.027 63.100 0.119 0.000 0.863 39 P CB -0.978 30.793 31.700 0.119 0.000 0.827 40 L N 5.719 126.956 121.223 0.024 0.000 2.476 40 L HA 0.007 4.500 4.340 0.061 -0.117 0.264 40 L C 0.226 177.220 176.870 0.208 0.000 1.224 40 L CA 0.659 55.552 54.840 0.089 0.000 0.821 40 L CB 1.190 43.243 42.059 -0.010 0.000 1.101 40 L HN -0.018 8.237 8.230 0.029 -0.008 0.488 41 T N -1.851 112.850 114.554 0.245 0.000 2.739 41 T HA 0.334 4.856 4.350 0.287 0.000 0.303 41 T C -2.752 172.177 174.700 0.381 0.000 1.389 41 T CA -2.692 59.572 62.100 0.273 0.000 1.001 41 T CB 1.585 70.538 68.868 0.143 0.000 1.436 41 T HN -0.117 8.229 8.240 0.182 0.003 0.500 42 P HA 0.440 5.232 4.420 0.620 0.000 0.286 42 P C 0.557 177.958 177.300 0.168 0.000 1.321 42 P CA -0.735 62.588 63.100 0.372 0.000 0.790 42 P CB 0.297 32.165 31.700 0.280 0.000 0.897 43 I N 4.752 125.385 120.570 0.104 0.000 2.290 43 I HA -0.533 3.654 4.170 0.028 0.000 0.253 43 I C 1.641 177.775 176.117 0.028 0.000 1.112 43 I CA 3.995 65.311 61.300 0.027 0.000 1.377 43 I CB -0.113 37.864 38.000 -0.038 0.000 1.060 43 I HN -0.020 8.253 8.210 0.106 0.000 0.428 44 E N -0.324 119.899 120.200 0.038 0.000 2.006 44 E HA -0.304 4.057 4.350 0.017 0.000 0.192 44 E C 2.155 178.773 176.600 0.030 0.000 0.993 44 E CA 3.115 59.532 56.400 0.029 0.000 0.808 44 E CB -0.448 29.272 29.700 0.033 0.000 0.764 44 E HN 0.030 8.388 8.360 0.054 0.034 0.449 45 L N -2.955 118.291 121.223 0.040 0.000 2.353 45 L HA -0.195 4.151 4.340 0.012 0.000 0.220 45 L C 1.427 178.308 176.870 0.018 0.000 1.133 45 L CA 2.120 56.972 54.840 0.021 0.000 0.798 45 L CB -0.125 41.941 42.059 0.012 0.000 0.922 45 L HN -0.173 8.093 8.230 0.060 0.000 0.445 46 L N -1.934 119.309 121.223 0.033 0.000 2.872 46 L HA 0.114 4.470 4.340 0.026 0.000 0.245 46 L C -1.859 175.027 176.870 0.026 0.000 1.211 46 L CA -0.379 54.481 54.840 0.033 0.000 1.013 46 L CB 0.308 42.398 42.059 0.051 0.000 1.326 46 L HN -0.290 7.820 8.230 0.045 0.147 0.525 47 D N -3.335 117.076 120.400 0.019 0.000 7.496 47 D HA -0.271 4.376 4.640 0.012 0.000 0.252 47 D C -0.553 175.753 176.300 0.010 0.000 2.088 47 D CA 1.128 55.137 54.000 0.014 0.000 1.915 47 D CB -1.044 39.765 40.800 0.015 0.000 0.793 47 D HN -0.370 7.845 8.370 0.019 0.167 0.499 48 K N 1.746 122.150 120.400 0.006 0.000 2.362 48 K HA -0.323 4.081 4.320 -0.002 -0.085 0.200 48 K C 0.947 177.545 176.600 -0.003 0.000 1.046 48 K CA 1.847 58.134 56.287 0.001 0.000 0.952 48 K CB 0.275 32.776 32.500 0.001 0.000 0.753 48 K HN 0.406 8.660 8.250 0.007 0.000 0.466 49 K N -2.435 117.965 120.400 0.000 0.000 3.041 49 K HA 0.060 4.376 4.320 -0.007 0.000 0.243 49 K C -0.948 175.649 176.600 -0.006 0.000 1.167 49 K CA -1.017 55.269 56.287 -0.003 0.000 1.235 49 K CB -1.750 30.751 32.500 0.002 0.000 1.205 49 K HN -0.259 7.934 8.250 0.004 0.060 0.448 50 A N 2.070 124.883 122.820 -0.011 0.000 2.407 50 A HA 0.119 4.440 4.320 0.001 0.000 0.248 50 A C -0.781 176.775 177.584 -0.046 0.000 1.082 50 A CA -1.297 50.731 52.037 -0.015 0.000 0.785 50 A CB -0.566 18.424 19.000 -0.016 0.000 1.020 50 A HN -0.677 7.368 8.150 -0.012 0.098 0.489 51 P HA 0.106 4.399 4.420 -0.213 0.000 0.274 51 P C -1.141 176.012 177.300 -0.245 0.000 1.246 51 P CA -0.949 62.036 63.100 -0.191 0.000 0.795 51 P CB 1.523 33.150 31.700 -0.122 0.000 1.006 52 S N -1.521 113.928 115.700 -0.418 0.000 2.506 52 S HA 0.177 4.556 4.470 -0.151 0.000 0.245 52 S C -0.158 174.304 174.600 -0.231 0.000 1.088 52 S CA -0.708 57.340 58.200 -0.254 0.000 1.099 52 S CB -0.402 62.691 63.200 -0.178 0.000 0.805 52 S HN 0.124 8.062 8.310 -0.620 0.000 0.461 53 H N 0.585 119.673 119.070 0.032 0.000 2.297 53 H HA -0.047 4.534 4.556 0.041 0.000 0.317 53 H C 0.601 176.002 175.328 0.120 0.000 1.062 53 H CA 1.601 57.694 56.048 0.074 0.000 1.431 53 H CB 0.283 30.111 29.762 0.110 0.000 1.452 53 H HN -0.338 7.699 8.280 -0.268 0.082 0.565 54 L N -2.166 119.212 121.223 0.259 0.000 2.586 54 L HA 0.068 4.561 4.340 0.254 0.000 0.204 54 L C 0.330 177.264 176.870 0.106 0.000 1.053 54 L CA 0.386 55.352 54.840 0.209 0.000 0.856 54 L CB 0.999 43.179 42.059 0.201 0.000 1.192 54 L HN -0.412 7.974 8.230 0.260 0.000 0.484 55 C N 2.238 121.584 119.300 0.078 0.000 2.583 55 C HA 0.016 4.663 4.460 0.033 -0.167 0.399 55 C C -1.623 173.354 174.990 -0.022 0.000 1.437 55 C CA -0.662 58.372 59.018 0.028 0.000 1.423 55 C CB -1.922 25.833 27.740 0.024 0.000 2.366 55 C HN 0.039 8.333 8.230 0.105 0.000 0.624 56 P HA 0.154 4.509 4.420 -0.110 0.000 0.288 56 P C -1.229 175.930 177.300 -0.236 0.000 1.363 56 P CA -0.796 62.231 63.100 -0.122 0.000 0.837 56 P CB 0.296 31.937 31.700 -0.099 0.000 0.981 57 T N 6.192 120.584 114.554 -0.269 0.000 2.813 57 T HA 0.451 4.832 4.350 -0.300 -0.212 0.297 57 T C -0.083 174.179 174.700 -0.730 0.000 1.036 57 T CA 1.181 63.051 62.100 -0.384 0.000 1.044 57 T CB 1.144 69.819 68.868 -0.321 0.000 0.993 57 T HN -0.051 8.070 8.240 -0.199 0.000 0.535 58 I N -2.729 117.379 120.570 -0.770 0.000 2.969 58 I HA 0.391 3.703 4.170 -1.430 0.000 0.307 58 I C -2.674 173.049 176.117 -0.656 0.000 1.149 58 I CA -2.326 58.446 61.300 -0.880 0.000 1.008 58 I CB 3.941 41.607 38.000 -0.557 0.000 1.232 58 I HN 0.673 8.440 8.210 -0.583 0.093 0.435 59 H N 3.101 122.341 119.070 0.284 0.000 2.569 59 H HA 0.522 5.006 4.556 -0.121 0.000 0.247 59 H C -1.210 174.178 175.328 0.100 0.000 1.346 59 H CA -0.814 55.280 56.048 0.077 0.000 1.502 59 H CB -0.375 29.429 29.762 0.069 0.000 1.512 59 H HN 0.137 8.955 8.280 0.897 0.000 0.502 60 I N -1.542 119.094 120.570 0.109 0.000 3.205 60 I HA 0.468 4.704 4.170 0.110 0.000 0.310 60 I C -0.386 175.778 176.117 0.078 0.000 1.089 60 I CA -2.603 58.771 61.300 0.124 0.000 1.023 60 I CB 2.618 40.732 38.000 0.191 0.000 1.269 60 I HN -0.323 7.854 8.210 -0.055 0.000 0.512 61 D N 1.737 122.188 120.400 0.085 0.000 2.126 61 D HA -0.326 4.343 4.640 0.047 0.000 0.190 61 D C 1.521 177.885 176.300 0.107 0.000 1.001 61 D CA 3.355 57.399 54.000 0.073 0.000 0.841 61 D CB -0.209 40.629 40.800 0.064 0.000 0.949 61 D HN 0.473 8.892 8.370 0.082 0.000 0.446 62 E N -2.534 117.782 120.200 0.193 0.000 2.396 62 E HA -0.197 4.284 4.350 0.219 0.000 0.200 62 E C 0.325 177.124 176.600 0.332 0.000 1.023 62 E CA 0.601 57.185 56.400 0.307 0.000 0.857 62 E CB 0.271 30.217 29.700 0.410 0.000 0.775 62 E HN 0.109 8.589 8.360 0.199 0.000 0.525 63 G N -1.447 107.368 108.800 0.025 0.000 2.353 63 G HA2 -0.193 3.651 3.960 -0.193 0.000 0.615 63 G HA3 -0.193 3.590 3.960 -0.294 0.000 0.615 63 G C -2.784 171.460 174.900 -1.093 0.000 1.280 63 G CA -0.898 43.985 45.100 -0.362 0.000 1.000 63 G HN -0.247 7.855 8.290 0.056 0.222 0.516 64 D N 0.068 119.897 120.400 -0.953 0.000 2.264 64 D HA 0.664 4.956 4.640 -0.803 -0.134 0.249 64 D C -0.594 174.926 176.300 -1.299 0.000 1.070 64 D CA -1.048 52.403 54.000 -0.915 0.000 0.912 64 D CB 1.108 41.687 40.800 -0.368 0.000 1.193 64 D HN -0.115 7.908 8.370 -0.578 0.000 0.427 65 F N -3.089 116.731 119.950 -0.217 0.000 2.950 65 F HA 0.673 5.229 4.527 -0.086 -0.080 0.327 65 F C -1.530 174.136 175.800 -0.222 0.000 1.197 65 F CA -1.519 56.368 58.000 -0.188 0.000 0.954 65 F CB 4.979 43.788 39.000 -0.319 0.000 1.442 65 F HN 0.176 8.025 8.300 -0.566 0.112 0.509 66 I N -5.177 115.433 120.570 0.067 0.000 2.586 66 I HA 0.403 4.680 4.170 -0.123 -0.181 0.288 66 I C -0.438 175.681 176.117 0.002 0.000 1.147 66 I CA -1.160 60.122 61.300 -0.030 0.000 1.047 66 I CB 2.073 40.064 38.000 -0.016 0.000 1.244 66 I HN 0.703 9.008 8.210 0.176 0.011 0.429 67 M N 5.795 125.374 119.600 -0.035 0.000 2.364 67 M HA -0.103 4.395 4.480 0.031 0.000 0.342 67 M C -0.177 176.144 176.300 0.035 0.000 1.601 67 M CA 0.601 55.908 55.300 0.011 0.000 1.156 67 M CB -0.631 31.974 32.600 0.008 0.000 1.912 67 M HN 0.513 8.746 8.290 -0.095 0.000 0.460 68 L N 7.608 128.864 121.223 0.055 0.000 2.400 68 L HA 0.039 4.413 4.340 0.058 0.000 0.262 68 L C -0.378 176.527 176.870 0.058 0.000 1.309 68 L CA -0.033 54.843 54.840 0.060 0.000 1.186 68 L CB -1.172 40.930 42.059 0.072 0.000 1.375 68 L HN 0.688 8.811 8.230 0.059 0.143 0.433 69 T N 1.258 115.846 114.554 0.057 0.000 3.113 69 T HA -0.166 4.216 4.350 0.054 0.000 0.263 69 T C 1.051 175.779 174.700 0.047 0.000 1.143 69 T CA 2.257 64.391 62.100 0.056 0.000 1.090 69 T CB -0.026 68.882 68.868 0.067 0.000 0.922 69 T HN 0.150 8.390 8.240 0.055 0.033 0.521 70 Q N -0.677 119.152 119.800 0.049 0.000 2.364 70 Q HA -0.206 4.157 4.340 0.039 0.000 0.209 70 Q C 0.420 176.437 176.000 0.029 0.000 0.977 70 Q CA 2.122 57.950 55.803 0.042 0.000 0.885 70 Q CB -0.108 28.661 28.738 0.050 0.000 0.941 70 Q HN 0.190 8.425 8.270 0.055 0.069 0.464 71 Q N -3.165 116.651 119.800 0.026 0.000 2.474 71 Q HA 0.066 4.410 4.340 0.007 0.000 0.191 71 Q C -0.083 175.921 176.000 0.006 0.000 0.700 71 Q CA -0.277 55.532 55.803 0.011 0.000 0.849 71 Q CB 2.119 30.857 28.738 0.000 0.000 1.232 71 Q HN -0.759 7.473 8.270 0.035 0.058 0.563 72 M N -0.158 119.453 119.600 0.018 0.000 4.045 72 M HA -0.412 4.278 4.480 0.041 -0.185 0.157 72 M C -1.925 174.370 176.300 -0.010 0.000 1.532 72 M CA 0.999 56.310 55.300 0.018 0.000 1.096 72 M CB -0.449 32.160 32.600 0.016 0.000 1.346 72 M HN -0.370 7.938 8.290 0.029 0.000 0.192 73 T N 3.326 117.867 114.554 -0.021 0.000 3.032 73 T HA 0.248 4.563 4.350 -0.060 0.000 0.312 73 T C -1.413 173.216 174.700 -0.117 0.000 1.078 73 T CA -1.572 60.489 62.100 -0.066 0.000 1.028 73 T CB 2.070 70.891 68.868 -0.077 0.000 1.091 73 T HN 0.018 8.261 8.240 0.006 0.000 0.457 74 S N 7.329 122.955 115.700 -0.122 0.000 2.443 74 S HA -0.019 4.555 4.470 -0.177 -0.210 0.284 74 S C -0.516 173.954 174.600 -0.216 0.000 1.206 74 S CA 0.824 58.927 58.200 -0.161 0.000 1.074 74 S CB 0.432 63.559 63.200 -0.122 0.000 0.963 74 S HN 0.259 8.511 8.310 -0.096 0.000 0.501 75 V N 7.460 127.181 119.914 -0.322 0.000 2.385 75 V HA 0.414 4.345 4.120 -0.316 0.000 0.269 75 V C -2.472 173.459 176.094 -0.271 0.000 1.043 75 V CA -3.844 58.228 62.300 -0.380 0.000 0.906 75 V CB 1.362 32.765 31.823 -0.700 0.000 0.995 75 V HN -0.258 7.721 8.190 -0.351 0.000 0.467 76 P HA -0.100 4.246 4.420 -0.123 0.000 0.263 76 P C 0.121 177.345 177.300 -0.127 0.000 1.175 76 P CA -0.016 63.002 63.100 -0.135 0.000 0.761 76 P CB 0.233 31.873 31.700 -0.100 0.000 0.794 77 V N 4.695 124.548 119.914 -0.101 0.000 2.280 77 V HA -0.507 3.562 4.120 -0.084 0.000 0.258 77 V C 1.585 177.652 176.094 -0.046 0.000 1.081 77 V CA 3.685 65.943 62.300 -0.070 0.000 1.070 77 V CB 0.039 31.836 31.823 -0.043 0.000 0.666 77 V HN 0.612 8.635 8.190 -0.096 0.109 0.450 78 K N -1.053 119.322 120.400 -0.043 0.000 2.015 78 K HA -0.400 3.913 4.320 -0.012 0.000 0.216 78 K C 1.091 177.678 176.600 -0.022 0.000 1.052 78 K CA 2.652 58.924 56.287 -0.025 0.000 0.937 78 K CB -1.174 31.310 32.500 -0.027 0.000 0.719 78 K HN 0.117 8.327 8.250 -0.050 0.010 0.446 79 I N -0.781 119.759 120.570 -0.050 0.000 3.858 79 I HA 0.070 4.235 4.170 -0.008 0.000 0.325 79 I C -0.240 175.823 176.117 -0.090 0.000 1.403 79 I CA -1.963 59.309 61.300 -0.048 0.000 1.169 79 I CB 0.049 38.015 38.000 -0.057 0.000 1.077 79 I HN -0.457 7.711 8.210 -0.069 0.000 0.403 80 L N 4.099 125.273 121.223 -0.082 0.000 2.858 80 L HA -0.131 4.035 4.340 -0.291 0.000 0.243 80 L C -1.376 175.550 176.870 0.094 0.000 1.416 80 L CA -0.357 54.413 54.840 -0.117 0.000 1.182 80 L CB -2.247 39.734 42.059 -0.130 0.000 1.564 80 L HN -0.482 7.500 8.230 -0.053 0.215 0.436 81 S N -2.311 113.477 115.700 0.147 0.000 3.279 81 S HA -0.255 4.422 4.470 0.312 -0.020 0.857 81 S C -0.484 174.257 174.600 0.235 0.000 1.106 81 S CA 1.278 59.668 58.200 0.316 0.000 1.112 81 S CB 0.063 63.608 63.200 0.574 0.000 0.785 81 S HN -0.131 8.106 8.310 0.048 0.102 0.263 82 E N 4.186 124.481 120.200 0.159 0.000 2.159 82 E HA 0.087 4.497 4.350 0.100 0.000 0.272 82 E C -1.227 175.432 176.600 0.099 0.000 1.138 82 E CA -2.384 54.080 56.400 0.105 0.000 0.915 82 E CB 0.204 29.944 29.700 0.066 0.000 1.028 82 E HN 0.136 8.481 8.360 0.150 0.105 0.423 83 P HA -0.256 4.160 4.420 -0.007 0.000 0.243 83 P C -1.474 175.846 177.300 0.034 0.000 1.107 83 P CA 1.171 64.287 63.100 0.027 0.000 0.848 83 P CB -0.501 31.200 31.700 0.001 0.000 0.771 84 V N 4.203 124.148 119.914 0.052 0.000 2.795 84 V HA -0.019 4.134 4.120 0.054 0.000 0.243 84 V C -0.449 175.676 176.094 0.053 0.000 1.069 84 V CA 0.073 62.413 62.300 0.066 0.000 1.089 84 V CB 1.878 33.769 31.823 0.114 0.000 0.756 84 V HN -0.131 8.098 8.190 0.064 0.000 0.471 85 N N -3.275 115.442 118.700 0.028 0.000 3.622 85 N HA 0.183 4.935 4.740 0.019 0.000 0.352 85 N C -2.569 172.926 175.510 -0.025 0.000 1.559 85 N CA -0.320 52.741 53.050 0.018 0.000 0.801 85 N CB 2.798 41.319 38.487 0.057 0.000 2.399 85 N HN -0.834 7.555 8.380 0.016 0.000 0.545 86 E N -2.926 117.272 120.200 -0.003 0.000 2.347 86 E HA 0.193 4.641 4.350 -0.047 -0.126 0.285 86 E C -2.286 174.333 176.600 0.033 0.000 0.925 86 E CA -0.351 56.041 56.400 -0.013 0.000 0.779 86 E CB 1.938 31.624 29.700 -0.023 0.000 1.233 86 E HN 0.088 8.463 8.360 0.025 0.000 0.414 87 L N -0.905 120.358 121.223 0.067 0.000 2.594 87 L HA 0.498 4.874 4.340 0.060 0.000 0.245 87 L C -0.040 176.866 176.870 0.060 0.000 1.460 87 L CA -1.376 53.528 54.840 0.107 0.000 0.865 87 L CB -1.266 40.946 42.059 0.254 0.000 1.131 87 L HN 0.160 8.432 8.230 0.071 0.000 0.506 88 S N 4.594 120.278 115.700 -0.027 0.000 2.387 88 S HA -0.233 4.074 4.470 -0.272 0.000 0.226 88 S C 1.498 175.938 174.600 -0.267 0.000 1.026 88 S CA 3.900 61.999 58.200 -0.169 0.000 0.972 88 S CB -0.188 62.962 63.200 -0.083 0.000 0.814 88 S HN 0.397 8.698 8.310 -0.015 0.000 0.477 89 T N 2.985 117.412 114.554 -0.212 0.000 2.897 89 T HA -0.244 3.962 4.350 -0.242 0.000 0.271 89 T C 0.771 175.280 174.700 -0.318 0.000 1.084 89 T CA 2.643 64.570 62.100 -0.288 0.000 1.123 89 T CB -0.231 68.425 68.868 -0.354 0.000 0.865 89 T HN 0.351 8.479 8.240 -0.163 0.015 0.496 90 F N -0.774 119.090 119.950 -0.143 0.000 2.732 90 F HA 0.208 4.684 4.527 -0.086 0.000 0.303 90 F C 0.345 176.038 175.800 -0.179 0.000 1.110 90 F CA -1.618 56.314 58.000 -0.112 0.000 1.355 90 F CB -0.655 38.312 39.000 -0.055 0.000 1.081 90 F HN -0.804 7.284 8.300 -0.070 0.169 0.565 91 R N 0.946 121.280 120.500 -0.277 0.000 2.134 91 R HA -0.580 3.214 4.340 -0.910 0.000 0.248 91 R C 1.437 177.636 176.300 -0.169 0.000 1.143 91 R CA 4.194 59.834 56.100 -0.766 0.000 0.957 91 R CB -1.381 28.000 30.300 -1.531 0.000 0.867 91 R HN 0.554 8.385 8.270 -0.335 0.238 0.441 92 N N -0.575 118.085 118.700 -0.067 0.000 2.069 92 N HA -0.315 4.476 4.740 0.084 0.000 0.191 92 N C 1.823 177.395 175.510 0.103 0.000 1.031 92 N CA 2.928 56.010 53.050 0.053 0.000 0.852 92 N CB -1.074 37.438 38.487 0.041 0.000 1.018 92 N HN 0.096 8.406 8.380 -0.115 -0.000 0.423 93 E N 0.748 121.021 120.200 0.122 0.000 2.086 93 E HA -0.337 4.059 4.350 0.078 0.000 0.200 93 E C 2.514 179.177 176.600 0.105 0.000 1.012 93 E CA 3.148 59.607 56.400 0.097 0.000 0.812 93 E CB -0.515 29.214 29.700 0.049 0.000 0.743 93 E HN -0.661 7.719 8.360 0.153 0.072 0.453 94 I N -2.548 118.114 120.570 0.154 0.000 2.286 94 I HA -0.351 3.914 4.170 0.158 0.000 0.248 94 I C 2.159 178.396 176.117 0.200 0.000 1.115 94 I CA 3.702 65.127 61.300 0.208 0.000 1.392 94 I CB -0.152 38.072 38.000 0.372 0.000 1.065 94 I HN -0.447 7.771 8.210 0.156 0.085 0.418 95 I N -0.307 120.390 120.570 0.212 0.000 2.185 95 I HA -0.402 3.870 4.170 0.170 0.000 0.235 95 I C 1.415 177.615 176.117 0.140 0.000 1.069 95 I CA 3.393 64.800 61.300 0.178 0.000 1.354 95 I CB -0.615 37.498 38.000 0.188 0.000 1.093 95 I HN -0.887 7.322 8.210 0.216 0.131 0.411 96 A N 0.211 123.107 122.820 0.125 0.000 1.909 96 A HA -0.580 3.815 4.320 0.126 0.000 0.221 96 A C 1.419 179.100 177.584 0.163 0.000 1.223 96 A CA 3.332 55.442 52.037 0.122 0.000 0.658 96 A CB -1.273 17.774 19.000 0.079 0.000 0.831 96 A HN 0.520 8.640 8.150 0.119 0.101 0.462 97 A N -2.002 120.903 122.820 0.141 0.000 1.863 97 A HA -0.457 3.976 4.320 0.188 0.000 0.218 97 A C 1.968 179.645 177.584 0.155 0.000 1.233 97 A CA 3.114 55.243 52.037 0.154 0.000 0.655 97 A CB -0.823 18.242 19.000 0.108 0.000 0.839 97 A HN -0.418 7.805 8.150 0.117 -0.003 0.454 98 I N -1.483 119.158 120.570 0.118 0.000 2.118 98 I HA -0.555 3.655 4.170 0.066 0.000 0.241 98 I C 2.338 178.508 176.117 0.089 0.000 1.070 98 I CA 4.006 65.359 61.300 0.088 0.000 1.327 98 I CB -0.421 37.628 38.000 0.082 0.000 1.034 98 I HN -0.702 7.579 8.210 0.119 0.000 0.405 99 D N -0.756 119.714 120.400 0.117 0.000 2.265 99 D HA -0.267 4.425 4.640 0.086 0.000 0.208 99 D C 2.216 178.617 176.300 0.169 0.000 0.977 99 D CA 3.315 57.388 54.000 0.121 0.000 0.871 99 D CB -0.099 40.776 40.800 0.125 0.000 0.925 99 D HN 0.637 8.949 8.370 0.124 0.132 0.485 100 F N 0.430 120.400 119.950 0.035 0.000 2.419 100 F HA 0.022 4.508 4.527 0.028 0.057 0.283 100 F C 1.053 176.869 175.800 0.027 0.000 1.044 100 F CA 2.280 60.299 58.000 0.031 0.000 1.376 100 F CB 1.180 40.202 39.000 0.036 0.000 1.131 100 F HN 0.123 8.353 8.300 0.274 0.234 0.585 101 L N -0.629 120.550 121.223 -0.073 0.000 2.109 101 L HA -0.137 3.979 4.340 -0.373 0.000 0.207 101 L C 0.824 177.617 176.870 -0.128 0.000 1.086 101 L CA 3.428 58.168 54.840 -0.166 0.000 0.760 101 L CB 0.374 42.443 42.059 0.017 0.000 0.910 101 L HN 0.338 8.564 8.230 0.170 0.106 0.437 102 I N -1.977 118.563 120.570 -0.050 0.000 3.462 102 I HA -0.035 4.105 4.170 -0.049 0.000 0.290 102 I C 0.996 177.089 176.117 -0.040 0.000 1.236 102 I CA 1.844 63.123 61.300 -0.037 0.000 1.418 102 I CB 0.929 38.928 38.000 -0.003 0.000 1.102 102 I HN 0.495 8.574 8.210 -0.002 0.130 0.441 103 T N -3.575 110.958 114.554 -0.034 0.000 3.115 103 T HA 0.147 4.480 4.350 -0.027 0.000 0.256 103 T C 1.281 175.960 174.700 -0.035 0.000 0.970 103 T CA 0.152 62.240 62.100 -0.019 0.000 1.010 103 T CB 2.850 71.729 68.868 0.018 0.000 1.151 103 T HN -0.316 7.828 8.240 -0.025 0.081 0.479 104 G N 2.220 111.000 108.800 -0.033 0.000 2.268 104 G HA2 -0.400 3.562 3.960 -0.124 0.000 0.240 104 G HA3 -0.400 3.509 3.960 -0.086 0.000 0.240 104 G C -0.350 174.640 174.900 0.149 0.000 1.010 104 G CA 0.089 45.178 45.100 -0.019 0.000 0.618 104 G HN 0.009 8.180 8.290 -0.002 0.117 0.516 105 I N 0.000 120.630 120.570 0.099 0.000 2.984 105 I HA 0.000 4.213 4.170 0.072 0.000 0.288 105 I CA 0.000 61.358 61.300 0.097 0.000 1.566 105 I CB 0.000 38.075 38.000 0.125 0.000 1.214 105 I HN 0.000 8.143 8.210 0.063 0.105 0.494