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 2ee8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGRL PSKTKKEFIC KFCGRHFTKS YNLLIHERTH TDERPYTCDI DATA SEQUENCE CHKAFRRQDH LRDHRYIHSK EKPFKCQECG KGFCQSRTLA VHKTLHMQTS DATA SEQUENCE SPTAAS 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.305 117.005 115.700 -0.000 0.000 2.611 2 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 2 S C -1.654 172.946 174.600 -0.000 0.000 1.131 2 S CA -0.733 57.467 58.200 -0.000 0.000 0.826 2 S CB 2.314 65.514 63.200 -0.000 0.000 1.095 2 S HN 0.582 8.892 8.310 -0.000 0.000 0.461 3 S N -0.170 115.530 115.700 -0.000 0.000 2.543 3 S HA 0.742 5.212 4.470 -0.000 0.000 0.271 3 S C -1.345 173.255 174.600 -0.000 0.000 1.148 3 S CA 0.255 58.455 58.200 -0.000 0.000 0.914 3 S CB 1.623 64.823 63.200 -0.000 0.000 1.096 3 S HN 0.945 9.255 8.310 -0.000 0.000 0.471 4 G N 2.942 111.742 108.800 -0.000 0.000 2.328 4 G HA2 0.439 4.399 3.960 0.000 0.000 0.295 4 G HA3 0.439 4.399 3.960 0.000 0.000 0.295 4 G C -2.415 172.485 174.900 0.000 0.000 1.413 4 G CA -0.457 44.644 45.100 0.000 0.000 0.817 4 G HN 0.542 8.831 8.290 -0.000 0.000 0.546 5 S N -0.790 114.910 115.700 0.000 0.000 2.597 5 S HA 0.608 5.078 4.470 0.000 0.000 0.274 5 S C -1.547 173.053 174.600 0.000 0.000 1.132 5 S CA -0.641 57.559 58.200 0.000 0.000 0.835 5 S CB 0.859 64.059 63.200 0.000 0.000 1.092 5 S HN 0.863 9.173 8.310 0.000 0.000 0.457 6 S N 1.251 116.951 115.700 0.000 0.000 2.655 6 S HA 0.630 5.101 4.470 0.000 0.000 0.266 6 S C -1.680 172.920 174.600 0.000 0.000 1.149 6 S CA -0.750 57.450 58.200 0.000 0.000 0.818 6 S CB 1.867 65.067 63.200 0.001 0.000 1.130 6 S HN 0.585 8.896 8.310 0.000 0.000 0.476 7 G N -1.338 107.462 108.800 0.001 0.000 2.576 7 G HA2 0.680 4.640 3.960 0.001 0.000 0.290 7 G HA3 0.680 4.640 3.960 0.001 0.000 0.290 7 G C -2.222 172.679 174.900 0.001 0.000 1.442 7 G CA -0.601 44.500 45.100 0.001 0.000 0.792 7 G HN 0.785 9.075 8.290 0.001 0.000 0.491 8 G N -0.187 108.614 108.800 0.001 0.000 1.875 8 G HA2 0.550 4.511 3.960 0.001 0.000 0.218 8 G HA3 0.550 4.511 3.960 0.001 0.000 0.218 8 G C -1.193 173.708 174.900 0.002 0.000 1.648 8 G CA -0.338 44.763 45.100 0.001 0.000 0.941 8 G HN 0.862 9.153 8.290 0.001 0.000 0.689 9 R N 2.165 122.666 120.500 0.002 0.000 2.741 9 R HA 0.606 4.947 4.340 0.002 0.000 0.274 9 R C -2.148 174.153 176.300 0.002 0.000 1.029 9 R CA -0.874 55.227 56.100 0.002 0.000 0.880 9 R CB 1.243 31.545 30.300 0.002 0.000 1.264 9 R HN 0.258 8.529 8.270 0.002 0.000 0.465 10 L N 2.093 123.318 121.223 0.003 0.000 2.334 10 L HA 0.472 4.813 4.340 0.002 0.000 0.276 10 L C -1.853 175.019 176.870 0.003 0.000 1.014 10 L CA -1.964 52.877 54.840 0.003 0.000 0.815 10 L CB 0.737 42.798 42.059 0.003 0.000 1.268 10 L HN 0.194 8.426 8.230 0.003 0.000 0.428 11 P HA 0.161 4.582 4.420 0.002 0.000 0.271 11 P C -0.811 176.491 177.300 0.003 0.000 1.220 11 P CA -0.398 62.703 63.100 0.002 0.000 0.768 11 P CB 0.797 32.498 31.700 0.002 0.000 0.848 12 S N 3.606 119.309 115.700 0.004 0.000 2.329 12 S HA -0.189 4.285 4.470 0.006 0.000 0.215 12 S C 0.515 175.118 174.600 0.005 0.000 1.031 12 S CA 1.176 59.379 58.200 0.005 0.000 0.985 12 S CB 0.100 63.304 63.200 0.006 0.000 0.917 12 S HN 0.053 8.365 8.310 0.003 0.000 0.441 13 K N 0.762 121.164 120.400 0.003 0.000 3.096 13 K HA -0.174 4.145 4.320 -0.000 0.000 0.266 13 K C -1.784 174.817 176.600 0.002 0.000 1.043 13 K CA 0.731 57.018 56.287 0.001 0.000 0.758 13 K CB -0.824 31.676 32.500 0.000 0.000 1.260 13 K HN 0.108 8.360 8.250 0.003 0.000 0.481 14 T N -3.687 110.870 114.554 0.004 0.000 3.150 14 T HA 0.106 4.458 4.350 0.003 0.000 0.383 14 T C -0.777 173.927 174.700 0.006 0.000 1.313 14 T CA -1.105 60.998 62.100 0.006 0.000 1.235 14 T CB 0.359 69.234 68.868 0.012 0.000 1.088 14 T HN -0.450 7.793 8.240 0.005 0.000 0.556 15 K N 4.802 125.200 120.400 -0.003 0.000 2.604 15 K HA 0.209 4.533 4.320 0.005 0.000 0.247 15 K C -0.897 175.688 176.600 -0.025 0.000 0.956 15 K CA -0.180 56.104 56.287 -0.005 0.000 0.896 15 K CB 1.048 33.545 32.500 -0.005 0.000 1.131 15 K HN 0.156 8.401 8.250 -0.007 0.000 0.440 16 K N 3.836 124.218 120.400 -0.030 0.000 2.513 16 K HA 0.300 4.551 4.320 -0.115 0.000 0.251 16 K C -0.995 175.541 176.600 -0.108 0.000 0.939 16 K CA -0.248 55.981 56.287 -0.097 0.000 0.793 16 K CB 1.889 34.322 32.500 -0.112 0.000 1.241 16 K HN 0.286 8.533 8.250 -0.004 0.000 0.431 17 E N 1.117 121.205 120.200 -0.188 0.000 2.423 17 E HA 0.260 4.630 4.350 0.034 0.000 0.269 17 E C -1.655 174.750 176.600 -0.324 0.000 0.948 17 E CA -0.903 55.440 56.400 -0.094 0.000 0.802 17 E CB 1.323 31.062 29.700 0.064 0.000 1.339 17 E HN -0.095 8.137 8.360 -0.215 0.000 0.445 18 F N -1.975 118.041 119.950 0.110 0.000 2.631 18 F HA 0.356 4.921 4.527 0.065 0.000 0.328 18 F C -1.628 174.253 175.800 0.134 0.000 1.067 18 F CA -0.722 57.330 58.000 0.087 0.000 0.969 18 F CB 3.573 42.598 39.000 0.042 0.000 1.332 18 F HN 0.456 8.970 8.300 0.357 0.000 0.490 19 I N -1.144 119.601 120.570 0.291 0.000 2.722 19 I HA 0.423 4.944 4.170 0.330 -0.153 0.295 19 I C -0.654 175.570 176.117 0.179 0.000 1.161 19 I CA -1.647 59.771 61.300 0.196 0.000 1.032 19 I CB 3.557 41.532 38.000 -0.041 0.000 1.244 19 I HN -0.055 8.342 8.210 0.311 0.000 0.421 20 C N 4.970 124.433 119.300 0.271 0.000 2.865 20 C HA -0.081 4.494 4.460 0.192 0.000 0.365 20 C C 1.379 176.421 174.990 0.087 0.000 1.330 20 C CA 0.836 60.004 59.018 0.250 0.000 2.106 20 C CB 0.853 28.894 27.740 0.501 0.000 2.590 20 C HN 0.505 8.995 8.230 0.434 0.000 0.754 21 K N 1.919 122.310 120.400 -0.014 0.000 2.462 21 K HA 0.099 4.342 4.320 -0.127 0.000 0.201 21 K C 0.020 176.433 176.600 -0.312 0.000 1.268 21 K CA 1.292 57.450 56.287 -0.215 0.000 0.933 21 K CB 0.317 32.585 32.500 -0.386 0.000 1.162 21 K HN 0.273 8.559 8.250 0.060 0.000 0.527 22 F N 0.809 120.596 119.950 -0.272 0.000 2.098 22 F HA -0.145 4.230 4.527 -0.253 0.000 0.294 22 F C 1.590 177.286 175.800 -0.172 0.000 1.107 22 F CA 2.125 59.884 58.000 -0.401 0.000 1.234 22 F CB 0.048 38.344 39.000 -1.174 0.000 1.002 22 F HN 0.114 8.335 8.300 -0.132 0.000 0.472 23 C N -5.508 113.895 119.300 0.172 0.000 2.700 23 C HA 0.297 4.871 4.460 0.190 0.000 0.297 23 C C 0.372 175.455 174.990 0.156 0.000 1.293 23 C CA -0.705 58.459 59.018 0.244 0.000 1.756 23 C CB 1.303 29.296 27.740 0.421 0.000 2.210 23 C HN 0.023 8.377 8.230 0.206 0.000 0.553 24 G N 2.195 111.083 108.800 0.146 0.000 2.401 24 G HA2 -0.422 3.689 3.960 0.038 0.000 0.283 24 G HA3 -0.422 3.545 3.960 0.011 0.000 0.283 24 G C -1.358 173.539 174.900 -0.004 0.000 1.117 24 G CA 0.142 45.272 45.100 0.049 0.000 1.051 24 G HN -0.027 8.382 8.290 0.197 0.000 0.510 25 R N -0.899 119.663 120.500 0.102 0.000 2.604 25 R HA 0.295 4.599 4.340 -0.060 0.000 0.287 25 R C -0.952 175.323 176.300 -0.041 0.000 0.970 25 R CA -2.033 54.060 56.100 -0.012 0.000 0.946 25 R CB 2.613 32.876 30.300 -0.063 0.000 1.127 25 R HN -0.320 8.117 8.270 0.279 0.000 0.473 26 H N 2.608 121.641 119.070 -0.062 0.000 2.525 26 H HA 0.251 4.946 4.556 0.232 0.000 0.339 26 H C -0.412 174.796 175.328 -0.201 0.000 1.109 26 H CA 0.035 56.098 56.048 0.025 0.000 1.352 26 H CB 1.018 30.778 29.762 -0.002 0.000 1.461 26 H HN 0.219 8.574 8.280 0.124 0.000 0.533 27 F N 2.347 122.404 119.950 0.178 0.000 2.565 27 F HA 0.246 4.837 4.527 0.106 0.000 0.313 27 F C 0.700 176.578 175.800 0.130 0.000 1.091 27 F CA -1.004 57.076 58.000 0.133 0.000 0.915 27 F CB 2.794 41.873 39.000 0.132 0.000 1.208 27 F HN -0.377 8.237 8.300 0.522 0.000 0.453 28 T N 1.243 115.944 114.554 0.245 0.000 2.701 28 T HA -0.277 4.156 4.350 0.139 0.000 0.263 28 T C 0.308 175.126 174.700 0.196 0.000 1.040 28 T CA 1.740 63.943 62.100 0.171 0.000 1.147 28 T CB 0.256 69.191 68.868 0.112 0.000 0.865 28 T HN 0.136 8.501 8.240 0.209 0.000 0.426 29 K N 1.673 122.207 120.400 0.225 0.000 2.110 29 K HA 0.090 4.518 4.320 0.181 0.000 0.263 29 K C 1.347 178.089 176.600 0.238 0.000 0.975 29 K CA -1.471 54.940 56.287 0.207 0.000 0.895 29 K CB 1.549 34.155 32.500 0.176 0.000 1.060 29 K HN -0.448 7.952 8.250 0.249 0.000 0.448 30 S N 5.985 121.820 115.700 0.225 0.000 2.383 30 S HA -0.313 4.306 4.470 0.249 0.000 0.227 30 S C 1.701 176.338 174.600 0.061 0.000 1.026 30 S CA 2.832 61.142 58.200 0.183 0.000 0.981 30 S CB -0.434 62.878 63.200 0.188 0.000 0.818 30 S HN 0.623 9.060 8.310 0.212 0.000 0.472 31 Y N 2.580 122.880 120.300 0.000 0.000 2.163 31 Y HA -0.250 4.260 4.550 -0.066 0.000 0.288 31 Y C 1.161 177.037 175.900 -0.040 0.000 1.136 31 Y CA 2.686 60.767 58.100 -0.031 0.000 1.147 31 Y CB -0.598 37.859 38.460 -0.005 0.000 0.987 31 Y HN -0.035 8.403 8.280 0.263 0.000 0.509 32 N N -1.156 117.715 118.700 0.285 0.000 2.132 32 N HA -0.354 4.557 4.740 0.286 0.000 0.191 32 N C 2.025 177.497 175.510 -0.063 0.000 1.015 32 N CA 2.870 56.052 53.050 0.219 0.000 0.864 32 N CB -1.138 37.528 38.487 0.298 0.000 1.006 32 N HN 0.136 8.693 8.380 0.294 0.000 0.430 33 L N -0.631 120.402 121.223 -0.317 0.000 1.989 33 L HA -0.365 2.686 4.340 -2.148 0.000 0.211 33 L C 1.098 177.676 176.870 -0.487 0.000 1.071 33 L CA 3.723 58.037 54.840 -0.878 0.000 0.749 33 L CB -0.185 41.558 42.059 -0.528 0.000 0.890 33 L HN -0.738 7.412 8.230 -0.106 0.016 0.431 34 L N -2.785 118.234 121.223 -0.340 0.000 2.042 34 L HA -0.188 4.192 4.340 -0.249 -0.189 0.210 34 L C 2.011 178.756 176.870 -0.208 0.000 1.076 34 L CA 2.724 57.385 54.840 -0.299 0.000 0.749 34 L CB -1.066 40.735 42.059 -0.431 0.000 0.893 34 L HN -0.817 7.215 8.230 -0.331 0.000 0.432 35 I N -3.775 116.711 120.570 -0.141 0.000 2.335 35 I HA -0.545 3.612 4.170 -0.020 0.000 0.251 35 I C 1.358 177.492 176.117 0.028 0.000 1.129 35 I CA 3.544 64.842 61.300 -0.003 0.000 1.402 35 I CB -0.552 37.528 38.000 0.133 0.000 1.069 35 I HN -0.498 7.537 8.210 -0.152 0.084 0.424 36 H N -0.171 118.846 119.070 -0.088 0.000 2.317 36 H HA -0.151 4.416 4.556 0.019 0.000 0.304 36 H C 1.783 177.093 175.328 -0.031 0.000 1.067 36 H CA 2.893 58.929 56.048 -0.020 0.000 1.352 36 H CB 0.390 30.193 29.762 0.069 0.000 1.398 36 H HN -0.547 7.576 8.280 -0.025 0.141 0.510 37 E N 0.145 120.205 120.200 -0.233 0.000 2.169 37 E HA -0.493 3.793 4.350 -0.107 0.000 0.202 37 E C 2.493 178.963 176.600 -0.216 0.000 1.016 37 E CA 3.385 59.684 56.400 -0.169 0.000 0.817 37 E CB -0.639 29.042 29.700 -0.031 0.000 0.736 37 E HN -0.228 8.055 8.360 -0.130 0.000 0.462 38 R N -2.707 117.688 120.500 -0.175 0.000 2.096 38 R HA -0.367 3.904 4.340 -0.115 0.000 0.240 38 R C 2.632 178.818 176.300 -0.189 0.000 1.139 38 R CA 2.986 59.001 56.100 -0.141 0.000 0.952 38 R CB -0.284 29.963 30.300 -0.088 0.000 0.854 38 R HN -0.685 7.472 8.270 -0.147 0.025 0.436 39 T N -4.273 110.132 114.554 -0.247 0.000 2.737 39 T HA -0.306 3.939 4.350 -0.174 0.000 0.269 39 T C 1.336 175.817 174.700 -0.365 0.000 1.040 39 T CA 3.227 65.163 62.100 -0.274 0.000 1.142 39 T CB -0.282 68.422 68.868 -0.274 0.000 0.861 39 T HN -0.226 7.785 8.240 -0.241 0.085 0.456 40 H N 1.339 120.122 119.070 -0.479 0.000 2.321 40 H HA -0.124 4.110 4.556 -0.537 0.000 0.300 40 H C 0.770 175.739 175.328 -0.598 0.000 1.087 40 H CA 2.522 58.147 56.048 -0.705 0.000 1.319 40 H CB 0.436 29.373 29.762 -1.374 0.000 1.379 40 H HN -0.705 7.124 8.280 -0.577 0.105 0.501 41 T N -0.629 113.724 114.554 -0.334 0.000 2.775 41 T HA -0.139 4.104 4.350 -0.178 0.000 0.281 41 T C -0.203 174.430 174.700 -0.111 0.000 0.908 41 T CA 0.738 62.729 62.100 -0.182 0.000 1.123 41 T CB -1.251 67.561 68.868 -0.093 0.000 0.879 41 T HN -0.511 7.541 8.240 -0.313 0.000 0.547 42 D N 7.810 128.161 120.400 -0.082 0.000 2.464 42 D HA 0.222 4.840 4.640 -0.037 0.000 0.243 42 D C -0.310 175.992 176.300 0.003 0.000 1.104 42 D CA -0.262 53.715 54.000 -0.038 0.000 0.883 42 D CB 1.143 41.919 40.800 -0.040 0.000 1.050 42 D HN -0.088 8.230 8.370 -0.087 0.000 0.524 43 E N 2.911 123.121 120.200 0.017 0.000 2.045 43 E HA -0.017 4.353 4.350 0.034 0.000 0.190 43 E C -0.607 176.035 176.600 0.070 0.000 0.968 43 E CA 1.194 57.616 56.400 0.036 0.000 0.813 43 E CB 0.755 30.471 29.700 0.026 0.000 0.780 43 E HN 0.410 8.775 8.360 0.008 0.000 0.455 44 R N -1.451 119.102 120.500 0.087 0.000 2.415 44 R HA 0.446 4.910 4.340 0.205 0.000 0.292 44 R C -1.708 174.702 176.300 0.182 0.000 1.295 44 R CA -2.571 53.625 56.100 0.160 0.000 1.137 44 R CB 0.132 30.511 30.300 0.131 0.000 1.135 44 R HN 0.017 8.326 8.270 0.065 0.000 0.560 45 P HA -0.019 4.414 4.420 0.021 0.000 0.230 45 P C -1.131 176.168 177.300 -0.002 0.000 1.158 45 P CA 0.577 63.700 63.100 0.038 0.000 0.769 45 P CB 0.322 31.983 31.700 -0.065 0.000 0.807 46 Y N -0.152 120.201 120.300 0.089 0.000 2.594 46 Y HA 0.075 4.653 4.550 0.047 0.000 0.344 46 Y C -1.638 174.387 175.900 0.210 0.000 1.185 46 Y CA -0.816 57.359 58.100 0.126 0.000 1.565 46 Y CB -1.919 36.668 38.460 0.211 0.000 1.415 46 Y HN -0.114 8.446 8.280 0.583 0.070 0.488 47 T N 5.098 119.775 114.554 0.206 0.000 2.791 47 T HA 0.539 5.301 4.350 0.320 -0.220 0.288 47 T C -0.539 174.269 174.700 0.180 0.000 0.999 47 T CA -1.068 61.167 62.100 0.225 0.000 0.952 47 T CB 1.396 70.357 68.868 0.155 0.000 0.938 47 T HN -0.448 7.842 8.240 0.084 0.000 0.444 48 C N 6.293 125.753 119.300 0.267 0.000 2.877 48 C HA -0.175 4.362 4.460 0.128 0.000 0.302 48 C C 1.199 176.293 174.990 0.173 0.000 1.416 48 C CA 1.119 60.273 59.018 0.226 0.000 2.113 48 C CB 0.844 28.826 27.740 0.403 0.000 2.271 48 C HN 0.358 8.829 8.230 0.401 0.000 0.729 49 D N -0.017 120.467 120.400 0.141 0.000 2.301 49 D HA -0.023 4.660 4.640 0.072 0.000 0.206 49 D C -0.212 176.120 176.300 0.052 0.000 0.979 49 D CA 2.025 56.070 54.000 0.076 0.000 0.874 49 D CB 0.022 40.849 40.800 0.045 0.000 0.968 49 D HN 0.460 8.936 8.370 0.177 0.000 0.510 50 I N -1.187 119.390 120.570 0.012 0.000 3.818 50 I HA 0.088 4.270 4.170 0.021 0.000 0.242 50 I C 1.341 177.521 176.117 0.104 0.000 1.111 50 I CA 0.726 62.003 61.300 -0.038 0.000 1.576 50 I CB 1.346 39.155 38.000 -0.318 0.000 1.572 50 I HN -0.249 7.978 8.210 0.028 0.000 0.450 51 C N -0.424 118.889 119.300 0.021 0.000 2.400 51 C HA -0.231 4.192 4.460 -0.062 0.000 0.291 51 C C 0.329 175.131 174.990 -0.314 0.000 1.372 51 C CA 0.394 59.413 59.018 0.003 0.000 1.800 51 C CB -0.527 27.377 27.740 0.273 0.000 1.869 51 C HN 0.221 8.366 8.230 -0.142 0.000 0.533 52 H N -4.378 114.796 119.070 0.172 0.000 2.484 52 H HA -0.481 4.399 4.556 0.176 -0.218 0.321 52 H C -1.107 174.315 175.328 0.158 0.000 1.065 52 H CA 0.345 56.485 56.048 0.154 0.000 1.118 52 H CB -2.873 26.941 29.762 0.085 0.000 1.511 52 H HN 0.099 8.451 8.280 0.237 0.071 0.403 53 K N -0.929 119.521 120.400 0.084 0.000 2.318 53 K HA 0.092 4.318 4.320 -0.157 0.000 0.243 53 K C -1.373 175.219 176.600 -0.014 0.000 1.047 53 K CA -0.480 55.757 56.287 -0.083 0.000 0.937 53 K CB 1.718 34.050 32.500 -0.281 0.000 1.225 53 K HN -0.568 7.821 8.250 0.240 0.005 0.506 54 A N -1.592 121.038 122.820 -0.317 0.000 2.330 54 A HA 0.842 5.463 4.320 0.158 -0.206 0.327 54 A C -0.776 176.495 177.584 -0.521 0.000 1.155 54 A CA -1.399 50.542 52.037 -0.161 0.000 0.803 54 A CB 1.706 20.653 19.000 -0.088 0.000 1.208 54 A HN 0.109 7.998 8.150 -0.435 0.000 0.477 55 F N 1.317 121.234 119.950 -0.055 0.000 2.620 55 F HA 0.276 4.705 4.527 -0.164 0.000 0.320 55 F C 0.263 175.770 175.800 -0.489 0.000 1.069 55 F CA -1.548 56.331 58.000 -0.201 0.000 0.953 55 F CB 3.681 42.596 39.000 -0.141 0.000 1.322 55 F HN -0.246 8.305 8.300 0.418 0.000 0.479 56 R N 0.071 120.390 120.500 -0.301 0.000 2.344 56 R HA 0.118 4.147 4.340 -0.518 0.000 0.209 56 R C -0.919 175.047 176.300 -0.557 0.000 0.886 56 R CA -0.049 55.793 56.100 -0.430 0.000 1.040 56 R CB 1.105 31.312 30.300 -0.155 0.000 1.114 56 R HN 0.461 8.682 8.270 -0.082 0.000 0.547 57 R N -1.320 118.949 120.500 -0.385 0.000 2.795 57 R HA 0.329 4.555 4.340 -0.190 0.000 0.275 57 R C -0.294 175.974 176.300 -0.054 0.000 0.981 57 R CA -1.195 54.770 56.100 -0.224 0.000 0.917 57 R CB 2.770 32.921 30.300 -0.249 0.000 1.202 57 R HN -0.266 7.895 8.270 -0.181 0.000 0.469 58 Q N 2.315 122.188 119.800 0.121 0.000 2.008 58 Q HA -0.326 4.192 4.340 0.296 0.000 0.196 58 Q C 0.898 176.897 176.000 -0.002 0.000 0.973 58 Q CA 3.566 59.469 55.803 0.165 0.000 0.826 58 Q CB 0.041 28.857 28.738 0.129 0.000 0.894 58 Q HN 0.685 9.005 8.270 0.084 0.000 0.439 59 D N -0.249 120.092 120.400 -0.099 0.000 2.276 59 D HA -0.331 4.289 4.640 -0.035 0.000 0.200 59 D C 1.652 177.941 176.300 -0.019 0.000 1.004 59 D CA 3.184 57.121 54.000 -0.104 0.000 0.898 59 D CB -1.551 39.137 40.800 -0.187 0.000 0.906 59 D HN 0.504 8.808 8.370 -0.110 0.000 0.457 60 H N -1.518 117.581 119.070 0.049 0.000 2.370 60 H HA 0.031 4.865 4.556 0.080 -0.230 0.304 60 H C 2.142 177.501 175.328 0.050 0.000 1.055 60 H CA 1.372 57.466 56.048 0.077 0.000 1.373 60 H CB 0.358 30.186 29.762 0.109 0.000 1.423 60 H HN -0.340 7.764 8.280 -0.214 0.047 0.533 61 L N 0.309 121.538 121.223 0.009 0.000 2.079 61 L HA -0.295 3.504 4.340 -0.902 0.000 0.210 61 L C 1.130 177.928 176.870 -0.119 0.000 1.081 61 L CA 2.871 57.455 54.840 -0.427 0.000 0.752 61 L CB -0.643 41.098 42.059 -0.529 0.000 0.896 61 L HN -0.078 8.115 8.230 0.057 0.071 0.433 62 R N -1.471 119.022 120.500 -0.011 0.000 2.075 62 R HA -0.442 3.904 4.340 0.010 0.000 0.230 62 R C 1.880 178.231 176.300 0.086 0.000 1.140 62 R CA 3.987 60.105 56.100 0.029 0.000 0.928 62 R CB -0.124 30.193 30.300 0.027 0.000 0.834 62 R HN 0.451 8.602 8.270 -0.000 0.119 0.429 63 D N -3.382 117.087 120.400 0.115 0.000 2.178 63 D HA -0.259 4.482 4.640 0.168 0.000 0.201 63 D C 2.455 178.852 176.300 0.162 0.000 0.980 63 D CA 2.852 56.939 54.000 0.145 0.000 0.842 63 D CB -0.199 40.671 40.800 0.118 0.000 0.948 63 D HN -0.608 7.825 8.370 0.105 0.000 0.472 64 H N 2.403 121.514 119.070 0.067 0.000 2.265 64 H HA -0.399 4.197 4.556 0.066 0.000 0.295 64 H C 2.004 177.339 175.328 0.013 0.000 1.084 64 H CA 3.649 59.734 56.048 0.063 0.000 1.261 64 H CB 0.148 29.985 29.762 0.124 0.000 1.360 64 H HN 0.112 8.417 8.280 0.245 0.122 0.487 65 R N -1.939 118.554 120.500 -0.012 0.000 2.198 65 R HA -0.478 3.822 4.340 -0.067 0.000 0.258 65 R C 2.530 178.765 176.300 -0.108 0.000 1.173 65 R CA 3.357 59.435 56.100 -0.037 0.000 0.991 65 R CB -0.652 29.722 30.300 0.124 0.000 0.879 65 R HN -0.405 7.997 8.270 0.219 0.000 0.460 66 Y N 0.626 120.834 120.300 -0.153 0.000 2.102 66 Y HA -0.385 4.132 4.550 -0.055 0.000 0.280 66 Y C 1.175 176.973 175.900 -0.169 0.000 1.178 66 Y CA 2.858 60.892 58.100 -0.111 0.000 1.146 66 Y CB -0.343 38.072 38.460 -0.075 0.000 0.968 66 Y HN -0.552 7.635 8.280 0.114 0.161 0.504 67 I N -6.162 114.382 120.570 -0.043 0.000 2.236 67 I HA -0.496 3.680 4.170 0.010 0.000 0.249 67 I C 0.984 177.025 176.117 -0.127 0.000 1.102 67 I CA 2.638 63.846 61.300 -0.154 0.000 1.365 67 I CB -0.289 37.472 38.000 -0.399 0.000 1.051 67 I HN -0.168 7.847 8.210 -0.162 0.098 0.420 68 H N 1.701 120.746 119.070 -0.043 0.000 3.216 68 H HA 0.036 4.583 4.556 -0.015 0.000 0.263 68 H C -0.066 175.242 175.328 -0.034 0.000 1.601 68 H CA -0.827 55.203 56.048 -0.029 0.000 1.509 68 H CB -2.551 27.195 29.762 -0.026 0.000 1.759 68 H HN -0.251 7.626 8.280 -0.441 0.138 0.533 69 S N 2.905 118.654 115.700 0.081 0.000 2.572 69 S HA -0.085 4.366 4.470 -0.032 0.000 0.279 69 S C 0.199 174.815 174.600 0.027 0.000 1.341 69 S CA 0.231 58.447 58.200 0.026 0.000 1.043 69 S CB 1.115 64.340 63.200 0.041 0.000 0.887 69 S HN -0.243 8.093 8.310 0.091 0.029 0.516 70 K N 3.275 123.674 120.400 -0.000 0.000 2.205 70 K HA 0.186 4.513 4.320 0.012 0.000 0.279 70 K C -0.347 176.267 176.600 0.022 0.000 1.027 70 K CA -0.594 55.697 56.287 0.007 0.000 0.932 70 K CB 0.384 32.879 32.500 -0.008 0.000 1.032 70 K HN -0.061 8.173 8.250 -0.027 0.000 0.466 71 E N 2.396 122.610 120.200 0.024 0.000 2.604 71 E HA -0.236 4.135 4.350 0.035 0.000 0.267 71 E C -0.608 176.021 176.600 0.048 0.000 0.970 71 E CA 0.922 57.341 56.400 0.032 0.000 0.956 71 E CB 0.480 30.193 29.700 0.022 0.000 0.939 71 E HN 0.087 8.458 8.360 0.018 0.000 0.465 72 K N 3.617 124.058 120.400 0.069 0.000 2.324 72 K HA 0.343 4.736 4.320 0.122 0.000 0.253 72 K C -1.077 175.584 176.600 0.102 0.000 0.932 72 K CA -2.718 53.642 56.287 0.122 0.000 0.799 72 K CB 1.165 33.768 32.500 0.171 0.000 1.154 72 K HN 0.013 8.300 8.250 0.062 0.000 0.425 73 P HA -0.040 4.341 4.420 -0.065 0.000 0.230 73 P C -1.097 176.094 177.300 -0.181 0.000 1.158 73 P CA 1.047 64.079 63.100 -0.112 0.000 0.769 73 P CB 0.363 31.911 31.700 -0.253 0.000 0.807 74 F N -3.706 116.276 119.950 0.055 0.000 2.676 74 F HA -0.021 4.561 4.527 0.091 0.000 0.300 74 F C -0.557 175.304 175.800 0.102 0.000 1.160 74 F CA -0.129 57.919 58.000 0.080 0.000 1.401 74 F CB -0.783 38.256 39.000 0.066 0.000 1.037 74 F HN -0.599 7.848 8.300 0.343 0.059 0.522 75 K N 0.473 120.987 120.400 0.191 0.000 2.471 75 K HA 0.210 4.724 4.320 0.148 -0.105 0.252 75 K C -1.289 175.387 176.600 0.126 0.000 0.938 75 K CA -1.651 54.719 56.287 0.139 0.000 0.796 75 K CB 2.687 35.237 32.500 0.084 0.000 1.161 75 K HN -0.811 7.401 8.250 0.129 0.116 0.425 76 C N 6.531 125.930 119.300 0.166 0.000 2.727 76 C HA -0.049 4.530 4.460 0.198 0.000 0.401 76 C C 1.298 176.338 174.990 0.084 0.000 1.294 76 C CA 0.547 59.680 59.018 0.193 0.000 2.134 76 C CB 1.175 29.138 27.740 0.371 0.000 2.724 76 C HN 0.566 8.891 8.230 0.159 0.000 0.677 77 Q N 4.059 123.882 119.800 0.039 0.000 2.390 77 Q HA 0.065 4.406 4.340 0.002 0.000 0.216 77 Q C 1.022 176.980 176.000 -0.070 0.000 0.916 77 Q CA 2.208 58.004 55.803 -0.012 0.000 0.911 77 Q CB 0.140 28.868 28.738 -0.016 0.000 1.035 77 Q HN 0.779 9.079 8.270 0.049 0.000 0.541 78 E N -0.148 119.940 120.200 -0.187 0.000 2.000 78 E HA -0.229 3.984 4.350 -0.229 0.000 0.199 78 E C 1.742 178.237 176.600 -0.174 0.000 1.011 78 E CA 2.417 58.608 56.400 -0.348 0.000 0.836 78 E CB 0.209 29.243 29.700 -1.111 0.000 0.778 78 E HN 0.206 8.455 8.360 -0.186 0.000 0.462 79 C N -5.723 113.531 119.300 -0.077 0.000 2.519 79 C HA 0.303 4.801 4.460 0.062 0.000 0.281 79 C C 0.808 175.828 174.990 0.051 0.000 1.331 79 C CA -0.739 58.335 59.018 0.093 0.000 1.725 79 C CB 1.692 29.610 27.740 0.296 0.000 2.079 79 C HN -0.384 7.774 8.230 -0.120 0.000 0.496 80 G N 2.381 111.213 108.800 0.053 0.000 2.392 80 G HA2 -0.267 3.969 3.960 0.011 0.000 0.215 80 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.215 80 G C -0.330 174.518 174.900 -0.088 0.000 1.097 80 G CA -0.178 44.920 45.100 -0.003 0.000 0.840 80 G HN -0.328 8.032 8.290 0.117 0.000 0.492 81 K N -0.891 119.396 120.400 -0.189 0.000 2.149 81 K HA -0.048 4.010 4.320 -0.436 0.000 0.245 81 K C 0.014 176.306 176.600 -0.512 0.000 1.024 81 K CA -0.319 55.630 56.287 -0.564 0.000 0.899 81 K CB 1.178 32.841 32.500 -1.395 0.000 1.038 81 K HN -0.502 7.706 8.250 -0.070 0.000 0.496 82 G N -0.800 107.649 108.800 -0.585 0.000 4.486 82 G HA2 0.199 4.057 3.960 -0.169 0.000 0.306 82 G HA3 0.199 4.033 3.960 -0.210 0.000 0.306 82 G C -1.571 173.186 174.900 -0.238 0.000 1.331 82 G CA -0.917 44.006 45.100 -0.296 0.000 1.113 82 G HN 0.182 8.052 8.290 -0.700 0.000 0.594 83 F N 0.478 120.422 119.950 -0.010 0.000 2.519 83 F HA -0.189 4.333 4.527 -0.008 0.000 0.381 83 F C 0.609 176.440 175.800 0.051 0.000 1.076 83 F CA -1.198 56.808 58.000 0.010 0.000 1.095 83 F CB -1.317 37.688 39.000 0.009 0.000 1.046 83 F HN -0.482 7.367 8.300 -0.639 0.068 0.559 84 C N 1.811 121.204 119.300 0.156 0.000 2.437 84 C HA -0.117 4.346 4.460 0.006 0.000 0.283 84 C C 0.373 175.393 174.990 0.051 0.000 1.424 84 C CA -0.036 59.012 59.018 0.049 0.000 1.782 84 C CB -1.037 26.703 27.740 0.001 0.000 1.833 84 C HN 0.377 8.689 8.230 0.137 0.000 0.532 85 Q N 0.042 119.936 119.800 0.156 0.000 2.241 85 Q HA 0.134 4.538 4.340 0.108 0.000 0.262 85 Q C 0.044 176.199 176.000 0.258 0.000 1.014 85 Q CA -0.836 55.059 55.803 0.154 0.000 0.885 85 Q CB 2.363 31.159 28.738 0.097 0.000 1.311 85 Q HN -0.553 7.790 8.270 0.211 0.054 0.461 86 S N 0.781 116.632 115.700 0.251 0.000 2.371 86 S HA -0.143 4.471 4.470 0.240 0.000 0.219 86 S C 1.486 176.124 174.600 0.062 0.000 1.040 86 S CA 2.766 61.088 58.200 0.203 0.000 0.958 86 S CB 0.222 63.541 63.200 0.198 0.000 0.860 86 S HN 0.504 8.939 8.310 0.209 0.000 0.487 87 R N 0.301 120.827 120.500 0.044 0.000 2.133 87 R HA -0.246 4.091 4.340 -0.005 0.000 0.245 87 R C 2.012 178.277 176.300 -0.058 0.000 1.137 87 R CA 3.506 59.604 56.100 -0.003 0.000 0.947 87 R CB -1.154 29.148 30.300 0.003 0.000 0.865 87 R HN 0.443 8.756 8.270 0.070 0.000 0.437 88 T N -0.712 113.788 114.554 -0.090 0.000 2.652 88 T HA -0.326 3.903 4.350 -0.202 0.000 0.267 88 T C 1.700 176.141 174.700 -0.432 0.000 1.039 88 T CA 3.947 65.896 62.100 -0.252 0.000 1.153 88 T CB -0.526 68.178 68.868 -0.273 0.000 0.863 88 T HN -0.169 8.050 8.240 -0.034 0.000 0.428 89 L N 1.182 122.198 121.223 -0.345 0.000 2.064 89 L HA -0.461 3.607 4.340 -0.453 0.000 0.216 89 L C 0.898 177.709 176.870 -0.099 0.000 1.077 89 L CA 3.498 58.204 54.840 -0.224 0.000 0.766 89 L CB -0.553 41.529 42.059 0.037 0.000 0.890 89 L HN -0.596 7.476 8.230 -0.164 0.060 0.435 90 A N -1.692 121.080 122.820 -0.080 0.000 1.825 90 A HA -0.331 3.977 4.320 -0.020 0.000 0.214 90 A C 1.866 179.412 177.584 -0.062 0.000 1.206 90 A CA 3.140 55.149 52.037 -0.047 0.000 0.609 90 A CB -0.869 18.107 19.000 -0.039 0.000 0.851 90 A HN -0.510 7.582 8.150 -0.082 0.009 0.445 91 V N -1.613 118.250 119.914 -0.085 0.000 2.428 91 V HA -0.626 3.455 4.120 -0.066 0.000 0.255 91 V C 2.264 178.304 176.094 -0.089 0.000 1.080 91 V CA 4.329 66.580 62.300 -0.082 0.000 1.083 91 V CB -0.369 31.404 31.823 -0.083 0.000 0.665 91 V HN -0.640 7.496 8.190 -0.090 0.000 0.461 92 H N -0.474 118.455 119.070 -0.235 0.000 2.343 92 H HA -0.210 4.245 4.556 -0.168 0.000 0.303 92 H C 1.867 177.139 175.328 -0.095 0.000 1.068 92 H CA 3.037 58.960 56.048 -0.209 0.000 1.359 92 H CB 0.508 30.024 29.762 -0.409 0.000 1.402 92 H HN 0.103 8.275 8.280 -0.130 0.030 0.515 93 K N -0.926 119.446 120.400 -0.046 0.000 2.089 93 K HA -0.413 3.984 4.320 0.128 0.000 0.210 93 K C 2.655 179.204 176.600 -0.085 0.000 1.048 93 K CA 3.390 59.681 56.287 0.008 0.000 0.926 93 K CB -0.168 32.373 32.500 0.068 0.000 0.714 93 K HN 0.145 8.245 8.250 0.054 0.183 0.448 94 T N -1.174 113.320 114.554 -0.100 0.000 2.565 94 T HA -0.466 3.853 4.350 -0.051 0.000 0.265 94 T C 1.660 176.281 174.700 -0.133 0.000 1.082 94 T CA 3.347 65.393 62.100 -0.090 0.000 1.173 94 T CB -0.700 68.120 68.868 -0.081 0.000 0.864 94 T HN -0.238 7.945 8.240 -0.086 0.005 0.425 95 L N -1.601 119.479 121.223 -0.238 0.000 2.103 95 L HA -0.280 3.953 4.340 -0.178 0.000 0.215 95 L C 2.068 178.778 176.870 -0.266 0.000 1.080 95 L CA 2.757 57.425 54.840 -0.287 0.000 0.764 95 L CB -0.794 41.008 42.059 -0.428 0.000 0.890 95 L HN -0.675 7.402 8.230 -0.255 0.000 0.435 96 H N -1.821 117.153 119.070 -0.160 0.000 2.930 96 H HA 0.068 4.578 4.556 -0.076 0.000 0.307 96 H C -0.375 174.918 175.328 -0.057 0.000 1.247 96 H CA 0.924 56.913 56.048 -0.098 0.000 1.181 96 H CB -1.951 27.755 29.762 -0.094 0.000 1.390 96 H HN -0.072 7.866 8.280 -0.335 0.141 0.549 97 M N -3.516 116.101 119.600 0.030 0.000 2.740 97 M HA 0.197 4.694 4.480 0.028 0.000 0.253 97 M C 0.220 176.529 176.300 0.014 0.000 1.341 97 M CA 0.942 56.252 55.300 0.017 0.000 1.176 97 M CB 2.124 34.720 32.600 -0.007 0.000 1.310 97 M HN -0.562 7.598 8.290 -0.017 0.120 0.531 98 Q N -0.639 119.166 119.800 0.007 0.000 3.064 98 Q HA 0.255 4.601 4.340 0.011 0.000 0.258 98 Q C -1.125 174.883 176.000 0.013 0.000 0.972 98 Q CA -0.429 55.378 55.803 0.007 0.000 0.761 98 Q CB -0.081 28.655 28.738 -0.003 0.000 1.281 98 Q HN -0.458 7.809 8.270 -0.005 0.000 0.455 99 T N 1.087 115.659 114.554 0.031 0.000 2.887 99 T HA 0.100 4.466 4.350 0.026 0.000 0.292 99 T C -0.373 174.348 174.700 0.035 0.000 1.087 99 T CA -0.547 61.576 62.100 0.039 0.000 1.009 99 T CB 1.181 70.096 68.868 0.078 0.000 1.203 99 T HN -0.251 8.011 8.240 0.036 0.000 0.518 100 S N 2.138 117.857 115.700 0.033 0.000 3.867 100 S HA -0.153 4.332 4.470 0.026 0.000 0.334 100 S C -1.416 173.194 174.600 0.017 0.000 1.069 100 S CA 0.779 58.994 58.200 0.025 0.000 0.977 100 S CB -0.403 62.812 63.200 0.024 0.000 0.889 100 S HN 0.286 8.617 8.310 0.035 0.000 0.484 101 S N 1.782 117.491 115.700 0.015 0.000 2.130 101 S HA 0.281 4.756 4.470 0.010 0.000 0.165 101 S C -1.865 172.741 174.600 0.009 0.000 1.677 101 S CA -1.207 56.999 58.200 0.011 0.000 1.227 101 S CB 1.063 64.268 63.200 0.009 0.000 1.115 101 S HN -0.040 8.281 8.310 0.017 0.000 0.452 102 P HA 0.337 4.763 4.420 0.009 0.000 0.271 102 P C -0.829 176.475 177.300 0.007 0.000 1.216 102 P CA 0.077 63.182 63.100 0.009 0.000 0.776 102 P CB 0.623 32.328 31.700 0.009 0.000 0.881 103 T N -1.089 113.469 114.554 0.006 0.000 3.125 103 T HA -0.020 4.333 4.350 0.004 0.000 0.252 103 T C -0.629 174.074 174.700 0.004 0.000 0.981 103 T CA 0.429 62.532 62.100 0.005 0.000 1.069 103 T CB 0.352 69.222 68.868 0.004 0.000 1.091 103 T HN 0.361 8.605 8.240 0.006 0.000 0.460 104 A N 1.743 124.566 122.820 0.005 0.000 2.583 104 A HA 0.215 4.538 4.320 0.004 0.000 0.289 104 A C -1.677 175.910 177.584 0.005 0.000 1.151 104 A CA -0.530 51.510 52.037 0.005 0.000 0.695 104 A CB 1.085 20.088 19.000 0.004 0.000 1.290 104 A HN -0.462 7.691 8.150 0.005 0.000 0.419 105 A N 0.995 123.818 122.820 0.005 0.000 2.736 105 A HA 0.372 4.696 4.320 0.006 0.000 0.335 105 A C -0.454 177.133 177.584 0.005 0.000 1.446 105 A CA -0.239 51.801 52.037 0.005 0.000 1.028 105 A CB -0.862 18.141 19.000 0.005 0.000 1.154 105 A HN 0.202 8.354 8.150 0.004 0.000 0.507 106 S N 0.000 115.703 115.700 0.005 0.000 2.498 106 S HA 0.000 4.473 4.470 0.005 0.000 0.327 106 S CA 0.000 58.203 58.200 0.005 0.000 1.107 106 S CB 0.000 63.203 63.200 0.005 0.000 0.593 106 S HN 0.000 8.314 8.310 0.006 0.000 0.517