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 1ocp_1_A DATA FIRST_RESID 1 DATA SEQUENCE METLVQARKR KRTSIENRVR WSLETMFLKC PKPSLQQITH IANQLGLEKD DATA SEQUENCE VVRVWFCNRR QKGKRSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N 2.156 122.355 120.200 -0.001 0.000 2.364 2 E HA 0.156 4.504 4.350 -0.003 0.000 0.270 2 E C -1.207 175.392 176.600 -0.002 0.000 1.398 2 E CA -0.393 56.005 56.400 -0.002 0.000 1.721 2 E CB -0.308 29.390 29.700 -0.002 0.000 1.525 2 E HN 0.048 8.407 8.360 -0.001 0.000 0.446 3 T N -0.226 114.327 114.554 -0.002 0.000 2.907 3 T HA 0.200 4.549 4.350 -0.001 0.000 0.292 3 T C -0.146 174.552 174.700 -0.002 0.000 1.043 3 T CA -0.767 61.332 62.100 -0.001 0.000 1.003 3 T CB 1.106 69.974 68.868 -0.000 0.000 1.084 3 T HN -0.614 7.547 8.240 -0.002 0.078 0.483 4 L N 2.031 123.253 121.223 -0.002 0.000 2.861 4 L HA 0.522 4.860 4.340 -0.003 0.000 0.290 4 L C -0.661 176.208 176.870 -0.001 0.000 1.346 4 L CA -0.050 54.788 54.840 -0.003 0.000 0.779 4 L CB -0.576 41.480 42.059 -0.005 0.000 1.143 4 L HN 0.250 8.479 8.230 -0.002 0.000 0.548 5 V N -1.117 118.797 119.914 0.000 0.000 3.293 5 V HA 0.274 4.394 4.120 0.002 0.000 0.381 5 V C -0.333 175.763 176.094 0.003 0.000 1.465 5 V CA 0.573 62.874 62.300 0.002 0.000 1.331 5 V CB 0.685 32.509 31.823 0.002 0.000 1.160 5 V HN -0.041 8.149 8.190 0.000 0.000 0.565 6 Q N 0.605 120.407 119.800 0.004 0.000 2.706 6 Q HA 0.080 4.424 4.340 0.007 0.000 0.335 6 Q C -0.524 175.480 176.000 0.006 0.000 0.796 6 Q CA -0.171 55.635 55.803 0.005 0.000 1.046 6 Q CB 0.443 29.184 28.738 0.005 0.000 1.448 6 Q HN -0.235 8.036 8.270 0.002 0.000 0.385 7 A N 0.267 123.090 122.820 0.006 0.000 2.292 7 A HA 0.136 4.459 4.320 0.006 0.000 0.265 7 A C 0.005 177.596 177.584 0.012 0.000 1.133 7 A CA -0.019 52.023 52.037 0.007 0.000 0.807 7 A CB 0.653 19.656 19.000 0.005 0.000 1.102 7 A HN 0.127 8.281 8.150 0.006 0.000 0.502 8 R N -1.449 119.060 120.500 0.016 0.000 2.103 8 R HA 0.022 4.375 4.340 0.021 0.000 0.212 8 R C 0.632 176.950 176.300 0.029 0.000 1.107 8 R CA 1.143 57.257 56.100 0.022 0.000 1.025 8 R CB 0.132 30.447 30.300 0.025 0.000 0.929 8 R HN 0.340 8.618 8.270 0.013 0.000 0.456 9 K N -1.639 118.779 120.400 0.030 0.000 2.312 9 K HA 0.077 4.424 4.320 0.045 0.000 0.206 9 K C 0.962 177.581 176.600 0.031 0.000 1.121 9 K CA 0.995 57.307 56.287 0.040 0.000 0.923 9 K CB 0.462 32.994 32.500 0.053 0.000 1.162 9 K HN -0.105 8.160 8.250 0.024 0.000 0.478 10 R N -2.928 117.583 120.500 0.018 0.000 5.266 10 R HA 0.093 4.442 4.340 0.015 0.000 0.074 10 R C -1.739 174.560 176.300 -0.002 0.000 0.697 10 R CA 0.413 56.519 56.100 0.010 0.000 1.217 10 R CB 1.675 31.982 30.300 0.011 0.000 1.389 10 R HN -0.000 8.278 8.270 0.013 0.000 0.392 11 K N -2.965 117.427 120.400 -0.015 0.000 2.607 11 K HA 0.253 4.564 4.320 -0.014 0.000 0.287 11 K C -2.039 174.541 176.600 -0.033 0.000 0.996 11 K CA -0.454 55.820 56.287 -0.022 0.000 0.876 11 K CB 2.417 34.902 32.500 -0.026 0.000 1.496 11 K HN -0.073 8.165 8.250 -0.020 0.000 0.415 12 R N -2.035 118.446 120.500 -0.030 0.000 2.569 12 R HA 0.300 4.768 4.340 -0.048 -0.156 0.422 12 R C -0.569 175.709 176.300 -0.036 0.000 0.980 12 R CA -0.292 55.786 56.100 -0.036 0.000 1.164 12 R CB 0.635 30.922 30.300 -0.023 0.000 1.520 12 R HN 0.333 8.589 8.270 -0.025 0.000 0.567 13 T N 1.473 116.005 114.554 -0.036 0.000 2.985 13 T HA -0.070 4.262 4.350 -0.030 0.000 0.266 13 T C -0.144 174.529 174.700 -0.045 0.000 1.076 13 T CA 2.185 64.264 62.100 -0.035 0.000 1.135 13 T CB 0.111 68.960 68.868 -0.030 0.000 0.890 13 T HN 0.074 8.292 8.240 -0.036 0.000 0.480 14 S N -1.073 114.593 115.700 -0.057 0.000 3.022 14 S HA 0.082 4.511 4.470 -0.069 0.000 0.247 14 S C -1.422 173.119 174.600 -0.098 0.000 0.845 14 S CA -0.040 58.117 58.200 -0.072 0.000 1.104 14 S CB 1.915 65.074 63.200 -0.069 0.000 1.228 14 S HN -0.557 7.697 8.310 -0.058 0.022 0.532 15 I N 0.458 120.968 120.570 -0.100 0.000 2.834 15 I HA 0.039 4.106 4.170 -0.172 0.000 0.276 15 I C -0.705 175.335 176.117 -0.128 0.000 1.522 15 I CA -0.694 60.522 61.300 -0.140 0.000 0.858 15 I CB 0.435 38.351 38.000 -0.141 0.000 1.585 15 I HN -0.333 7.829 8.210 -0.080 0.000 0.574 16 E N 3.646 123.777 120.200 -0.115 0.000 2.408 16 E HA -0.032 4.280 4.350 -0.064 0.000 0.259 16 E C 0.627 177.155 176.600 -0.118 0.000 1.110 16 E CA -0.032 56.316 56.400 -0.086 0.000 0.929 16 E CB 1.357 31.021 29.700 -0.061 0.000 0.971 16 E HN 0.121 8.411 8.360 -0.115 0.000 0.438 17 N N 1.667 120.324 118.700 -0.071 0.000 2.364 17 N HA -0.272 4.365 4.740 -0.170 0.000 0.183 17 N C 1.879 177.342 175.510 -0.078 0.000 1.022 17 N CA 3.098 56.102 53.050 -0.076 0.000 0.883 17 N CB 0.056 38.576 38.487 0.055 0.000 0.965 17 N HN 0.549 8.909 8.380 -0.034 0.000 0.438 18 R N -2.287 118.200 120.500 -0.021 0.000 2.127 18 R HA -0.110 4.312 4.340 0.136 0.000 0.217 18 R C 2.028 178.302 176.300 -0.043 0.000 1.074 18 R CA 2.019 58.139 56.100 0.034 0.000 0.991 18 R CB -0.520 29.803 30.300 0.039 0.000 0.895 18 R HN 0.186 8.406 8.270 -0.024 0.036 0.450 19 V N 0.750 120.587 119.914 -0.129 0.000 2.295 19 V HA -0.477 3.564 4.120 -0.132 0.000 0.246 19 V C 1.208 177.111 176.094 -0.319 0.000 1.049 19 V CA 3.424 65.612 62.300 -0.187 0.000 1.024 19 V CB -0.027 31.679 31.823 -0.195 0.000 0.648 19 V HN -0.551 7.452 8.190 -0.124 0.113 0.447 20 R N -0.743 119.459 120.500 -0.497 0.000 2.083 20 R HA -0.357 3.328 4.340 -1.091 0.000 0.237 20 R C 2.676 178.679 176.300 -0.495 0.000 1.137 20 R CA 4.173 59.745 56.100 -0.880 0.000 0.951 20 R CB -0.133 29.499 30.300 -1.113 0.000 0.851 20 R HN -0.609 7.397 8.270 -0.440 0.000 0.434 21 W N -3.837 117.571 121.300 0.179 0.000 2.937 21 W HA -0.024 4.927 4.660 0.484 0.000 0.245 21 W C 1.304 177.927 176.519 0.172 0.000 1.306 21 W CA -0.116 57.394 57.345 0.275 0.000 1.470 21 W CB -0.159 29.426 29.460 0.208 0.000 1.132 21 W HN -0.609 7.312 8.180 -0.431 0.000 0.675 22 S N 1.234 117.044 115.700 0.182 0.000 2.395 22 S HA -0.204 4.347 4.470 0.135 0.000 0.225 22 S C 1.710 176.351 174.600 0.069 0.000 1.027 22 S CA 3.361 61.616 58.200 0.092 0.000 0.965 22 S CB -0.382 62.808 63.200 -0.016 0.000 0.812 22 S HN -0.756 7.364 8.310 0.030 0.208 0.482 23 L N 1.088 122.294 121.223 -0.030 0.000 2.012 23 L HA -0.472 3.749 4.340 -0.199 0.000 0.210 23 L C 1.521 178.670 176.870 0.466 0.000 1.073 23 L CA 3.356 58.165 54.840 -0.052 0.000 0.748 23 L CB -0.359 41.336 42.059 -0.607 0.000 0.891 23 L HN -0.208 7.841 8.230 -0.145 0.094 0.431 24 E N -1.577 119.145 120.200 0.871 0.000 2.049 24 E HA -0.456 4.612 4.350 1.197 0.000 0.198 24 E C 2.402 179.308 176.600 0.511 0.000 1.007 24 E CA 3.217 60.176 56.400 0.932 0.000 0.809 24 E CB -0.142 30.079 29.700 0.870 0.000 0.749 24 E HN -0.673 8.110 8.360 0.826 0.073 0.450 25 T N -1.078 113.674 114.554 0.331 0.000 2.881 25 T HA -0.253 4.211 4.350 0.190 0.000 0.270 25 T C 1.436 176.205 174.700 0.114 0.000 1.068 25 T CA 3.275 65.489 62.100 0.189 0.000 1.131 25 T CB 0.003 68.951 68.868 0.133 0.000 0.871 25 T HN -0.626 7.822 8.240 0.346 0.000 0.479 26 M N -1.905 117.717 119.600 0.036 0.000 2.349 26 M HA -0.127 4.292 4.480 -0.101 0.000 0.266 26 M C 1.434 177.600 176.300 -0.223 0.000 1.076 26 M CA 1.894 57.096 55.300 -0.163 0.000 1.126 26 M CB -0.102 32.285 32.600 -0.356 0.000 1.392 26 M HN -0.765 7.441 8.290 0.077 0.130 0.440 27 F N -2.182 117.870 119.950 0.169 0.000 2.698 27 F HA -0.057 4.520 4.527 0.085 0.000 0.295 27 F C 0.854 176.791 175.800 0.228 0.000 1.124 27 F CA 2.329 60.444 58.000 0.192 0.000 1.426 27 F CB -0.037 39.178 39.000 0.359 0.000 1.120 27 F HN -0.416 7.891 8.300 0.254 0.145 0.583 28 L N -3.246 118.180 121.223 0.338 0.000 2.688 28 L HA -0.072 4.414 4.340 0.243 0.000 0.234 28 L C 0.343 177.301 176.870 0.146 0.000 1.192 28 L CA 0.446 55.424 54.840 0.229 0.000 0.984 28 L CB -1.193 40.980 42.059 0.191 0.000 1.232 28 L HN -0.389 7.885 8.230 0.308 0.141 0.465 29 K N -1.093 119.383 120.400 0.127 0.000 2.214 29 K HA -0.016 4.344 4.320 0.067 0.000 0.201 29 K C 0.246 176.893 176.600 0.079 0.000 1.049 29 K CA 1.156 57.488 56.287 0.076 0.000 0.978 29 K CB 0.676 33.199 32.500 0.039 0.000 0.842 29 K HN 0.195 8.436 8.250 0.150 0.100 0.474 30 C N -0.691 118.671 119.300 0.104 0.000 2.888 30 C HA 0.382 4.891 4.460 0.082 0.000 0.308 30 C C -2.251 172.827 174.990 0.148 0.000 1.213 30 C CA -2.588 56.489 59.018 0.100 0.000 1.461 30 C CB 2.602 30.386 27.740 0.074 0.000 1.934 30 C HN -0.473 7.835 8.230 0.130 0.000 0.474 31 P HA 0.066 4.597 4.420 0.186 0.000 0.253 31 P C -1.534 175.852 177.300 0.143 0.000 1.260 31 P CA 0.486 63.672 63.100 0.143 0.000 0.800 31 P CB 0.366 32.121 31.700 0.092 0.000 1.162 32 K N -0.973 119.505 120.400 0.130 0.000 2.961 32 K HA 0.326 4.715 4.320 0.115 0.000 0.187 32 K C -2.294 174.380 176.600 0.123 0.000 1.110 32 K CA -2.857 53.498 56.287 0.112 0.000 0.968 32 K CB -0.797 31.748 32.500 0.074 0.000 1.287 32 K HN -0.526 7.707 8.250 0.121 0.090 0.578 33 P HA 0.128 4.626 4.420 0.130 0.000 0.282 33 P C -0.744 176.634 177.300 0.130 0.000 1.262 33 P CA -0.495 62.711 63.100 0.177 0.000 0.773 33 P CB 0.497 32.391 31.700 0.322 0.000 0.879 34 S N 1.744 117.497 115.700 0.089 0.000 2.601 34 S HA 0.104 4.615 4.470 0.069 0.000 0.271 34 S C 1.694 176.339 174.600 0.075 0.000 1.305 34 S CA -0.513 57.728 58.200 0.068 0.000 1.022 34 S CB 1.660 64.885 63.200 0.042 0.000 0.940 34 S HN 0.167 8.520 8.310 0.071 0.000 0.525 35 L N 0.486 121.748 121.223 0.065 0.000 2.265 35 L HA -0.208 4.178 4.340 0.077 0.000 0.215 35 L C 1.516 178.420 176.870 0.056 0.000 1.117 35 L CA 2.734 57.613 54.840 0.064 0.000 0.782 35 L CB -0.260 41.831 42.059 0.053 0.000 0.914 35 L HN 0.384 8.649 8.230 0.058 0.000 0.441 36 Q N -0.397 119.430 119.800 0.046 0.000 2.079 36 Q HA -0.293 4.071 4.340 0.041 0.000 0.200 36 Q C 2.849 178.878 176.000 0.048 0.000 0.974 36 Q CA 3.490 59.316 55.803 0.039 0.000 0.840 36 Q CB -0.467 28.284 28.738 0.021 0.000 0.898 36 Q HN 0.240 8.494 8.270 0.043 0.041 0.430 37 Q N -0.686 119.139 119.800 0.041 0.000 2.224 37 Q HA -0.245 4.110 4.340 0.024 0.000 0.203 37 Q C 2.405 178.445 176.000 0.067 0.000 0.970 37 Q CA 3.149 58.974 55.803 0.035 0.000 0.865 37 Q CB -0.801 27.943 28.738 0.010 0.000 0.922 37 Q HN -0.611 7.581 8.270 0.041 0.103 0.445 38 I N -2.180 118.443 120.570 0.090 0.000 2.439 38 I HA -0.267 3.992 4.170 0.148 0.000 0.251 38 I C 1.573 177.730 176.117 0.067 0.000 1.139 38 I CA 2.391 63.755 61.300 0.106 0.000 1.438 38 I CB -1.046 37.015 38.000 0.102 0.000 1.085 38 I HN -0.163 7.933 8.210 0.083 0.164 0.427 39 T N 2.106 116.697 114.554 0.063 0.000 2.737 39 T HA -0.321 4.044 4.350 0.025 0.000 0.265 39 T C 1.797 176.519 174.700 0.036 0.000 1.038 39 T CA 5.062 67.188 62.100 0.044 0.000 1.144 39 T CB -0.479 68.419 68.868 0.051 0.000 0.866 39 T HN -0.581 7.561 8.240 0.067 0.139 0.434 40 H N 1.693 120.742 119.070 -0.035 0.000 2.491 40 H HA -0.162 4.363 4.556 -0.050 0.000 0.290 40 H C 2.150 177.429 175.328 -0.081 0.000 1.050 40 H CA 3.577 59.591 56.048 -0.057 0.000 1.309 40 H CB -0.021 29.703 29.762 -0.064 0.000 1.392 40 H HN -0.576 7.732 8.280 0.163 0.070 0.554 41 I N -0.454 120.110 120.570 -0.010 0.000 2.286 41 I HA -0.533 3.557 4.170 -0.133 0.000 0.245 41 I C 0.758 176.809 176.117 -0.110 0.000 1.104 41 I CA 3.245 64.496 61.300 -0.082 0.000 1.397 41 I CB -0.226 37.773 38.000 -0.002 0.000 1.072 41 I HN -0.334 7.727 8.210 0.040 0.174 0.417 42 A N -0.416 122.357 122.820 -0.078 0.000 1.858 42 A HA -0.413 3.851 4.320 -0.093 0.000 0.216 42 A C 1.903 179.408 177.584 -0.131 0.000 1.190 42 A CA 3.534 55.517 52.037 -0.090 0.000 0.617 42 A CB -0.710 18.258 19.000 -0.054 0.000 0.827 42 A HN -0.150 7.894 8.150 -0.040 0.082 0.443 43 N N -2.807 115.793 118.700 -0.168 0.000 2.443 43 N HA -0.269 4.376 4.740 -0.158 0.000 0.184 43 N C 2.050 177.414 175.510 -0.244 0.000 1.037 43 N CA 2.270 55.191 53.050 -0.214 0.000 0.896 43 N CB -0.497 37.812 38.487 -0.296 0.000 0.959 43 N HN -0.426 7.859 8.380 -0.158 0.000 0.442 44 Q N -3.638 116.013 119.800 -0.248 0.000 2.172 44 Q HA -0.122 4.089 4.340 -0.215 0.000 0.200 44 Q C 0.535 176.433 176.000 -0.171 0.000 0.964 44 Q CA 1.351 57.029 55.803 -0.209 0.000 0.855 44 Q CB 0.790 29.417 28.738 -0.184 0.000 0.918 44 Q HN -0.252 7.772 8.270 -0.233 0.107 0.444 45 L N -7.996 113.124 121.223 -0.171 0.000 3.358 45 L HA 0.412 4.662 4.340 -0.151 0.000 0.301 45 L C 0.242 177.027 176.870 -0.141 0.000 1.276 45 L CA -0.822 53.918 54.840 -0.167 0.000 1.028 45 L CB 0.804 42.730 42.059 -0.221 0.000 1.421 45 L HN -0.626 7.393 8.230 -0.170 0.108 0.604 46 G N -0.007 108.719 108.800 -0.125 0.000 2.402 46 G HA2 -0.366 3.557 3.960 -0.094 0.000 0.300 46 G HA3 -0.366 3.540 3.960 -0.090 0.000 0.300 46 G C -0.675 174.171 174.900 -0.091 0.000 0.987 46 G CA 1.390 46.430 45.100 -0.099 0.000 0.881 46 G HN -0.174 8.035 8.290 -0.135 0.000 0.512 47 L N -5.546 115.617 121.223 -0.101 0.000 2.397 47 L HA 0.361 4.655 4.340 -0.077 0.000 0.266 47 L C -1.372 175.463 176.870 -0.058 0.000 1.040 47 L CA -1.966 52.822 54.840 -0.086 0.000 0.800 47 L CB 1.771 43.760 42.059 -0.116 0.000 1.324 47 L HN -0.995 7.134 8.230 -0.115 0.032 0.469 48 E N -1.409 118.767 120.200 -0.040 0.000 2.266 48 E HA 0.149 4.487 4.350 -0.021 0.000 0.277 48 E C 0.799 177.396 176.600 -0.005 0.000 1.018 48 E CA -0.910 55.478 56.400 -0.019 0.000 0.840 48 E CB 1.582 31.276 29.700 -0.010 0.000 1.082 48 E HN 0.190 8.525 8.360 -0.041 0.000 0.395 49 K N 3.492 123.895 120.400 0.005 0.000 2.281 49 K HA -0.390 3.947 4.320 0.028 0.000 0.203 49 K C 1.518 178.143 176.600 0.042 0.000 1.046 49 K CA 3.557 59.859 56.287 0.025 0.000 0.938 49 K CB -0.155 32.361 32.500 0.026 0.000 0.737 49 K HN 0.529 8.779 8.250 0.000 0.000 0.458 50 D N -1.841 118.579 120.400 0.034 0.000 2.149 50 D HA -0.149 4.520 4.640 0.049 0.000 0.201 50 D C 1.816 178.153 176.300 0.061 0.000 0.972 50 D CA 3.296 57.322 54.000 0.043 0.000 0.835 50 D CB -0.231 40.587 40.800 0.030 0.000 0.966 50 D HN -0.102 8.235 8.370 0.021 0.046 0.476 51 V N 0.242 120.186 119.914 0.050 0.000 2.951 51 V HA -0.088 4.085 4.120 0.089 0.000 0.255 51 V C 1.268 177.437 176.094 0.126 0.000 1.088 51 V CA 2.355 64.698 62.300 0.071 0.000 1.109 51 V CB -0.063 31.773 31.823 0.023 0.000 0.724 51 V HN -0.601 7.518 8.190 0.029 0.088 0.471 52 V N 1.467 121.439 119.914 0.098 0.000 2.719 52 V HA -0.240 3.973 4.120 0.155 0.000 0.252 52 V C 1.471 177.729 176.094 0.273 0.000 1.065 52 V CA 2.539 64.931 62.300 0.153 0.000 1.086 52 V CB -0.492 31.368 31.823 0.062 0.000 0.700 52 V HN -0.413 7.691 8.190 0.061 0.122 0.467 53 R N 0.126 120.740 120.500 0.189 0.000 2.062 53 R HA -0.161 4.305 4.340 0.209 0.000 0.226 53 R C 2.440 178.850 176.300 0.182 0.000 1.125 53 R CA 3.094 59.303 56.100 0.180 0.000 0.966 53 R CB -0.218 30.149 30.300 0.111 0.000 0.861 53 R HN -0.512 7.818 8.270 0.137 0.022 0.433 54 V N -1.970 118.038 119.914 0.157 0.000 2.515 54 V HA -0.330 3.833 4.120 0.072 0.000 0.250 54 V C 1.865 178.055 176.094 0.160 0.000 1.058 54 V CA 3.212 65.584 62.300 0.120 0.000 1.064 54 V CB -0.799 31.084 31.823 0.100 0.000 0.675 54 V HN -0.558 7.719 8.190 0.145 0.000 0.461 55 W N 1.016 122.354 121.300 0.064 0.000 2.418 55 W HA -0.290 4.423 4.660 0.089 0.000 0.292 55 W C 1.146 177.762 176.519 0.162 0.000 1.213 55 W CA 3.503 60.903 57.345 0.092 0.000 1.283 55 W CB 0.484 29.972 29.460 0.046 0.000 1.119 55 W HN -0.572 7.824 8.180 0.392 0.019 0.542 56 F N 0.191 120.212 119.950 0.117 0.000 2.710 56 F HA -0.115 4.047 4.527 -0.608 0.000 0.298 56 F C 1.243 176.897 175.800 -0.243 0.000 1.137 56 F CA 1.098 58.963 58.000 -0.226 0.000 1.444 56 F CB -0.463 38.419 39.000 -0.196 0.000 1.111 56 F HN -0.484 8.047 8.300 0.542 0.094 0.580 57 C N 0.359 119.570 119.300 -0.147 0.000 2.446 57 C HA -0.532 3.802 4.460 -0.210 0.000 0.277 57 C C 1.184 176.001 174.990 -0.288 0.000 1.275 57 C CA 4.602 63.504 59.018 -0.193 0.000 1.727 57 C CB -0.258 27.436 27.740 -0.076 0.000 2.010 57 C HN -0.060 7.988 8.230 -0.006 0.178 0.486 58 N N -1.199 117.330 118.700 -0.286 0.000 2.171 58 N HA -0.216 4.393 4.740 -0.220 0.000 0.184 58 N C 1.343 176.608 175.510 -0.409 0.000 1.021 58 N CA 2.096 54.975 53.050 -0.284 0.000 0.854 58 N CB -0.950 37.407 38.487 -0.216 0.000 0.994 58 N HN -0.681 7.551 8.380 -0.247 0.000 0.426 59 R N -1.580 118.552 120.500 -0.614 0.000 2.193 59 R HA -0.246 3.815 4.340 -0.465 0.000 0.229 59 R C 1.935 177.789 176.300 -0.743 0.000 1.110 59 R CA 1.641 57.333 56.100 -0.679 0.000 0.988 59 R CB -0.380 29.425 30.300 -0.824 0.000 0.871 59 R HN -0.686 7.112 8.270 -0.681 0.064 0.458 60 R N -2.574 117.447 120.500 -0.797 0.000 2.100 60 R HA -0.113 3.844 4.340 -0.639 0.000 0.220 60 R C 0.530 176.632 176.300 -0.331 0.000 1.091 60 R CA 2.022 57.760 56.100 -0.604 0.000 0.986 60 R CB 0.847 30.827 30.300 -0.532 0.000 0.888 60 R HN -0.439 7.209 8.270 -0.755 0.169 0.444 61 Q N -2.682 116.949 119.800 -0.282 0.000 2.647 61 Q HA 0.194 4.438 4.340 -0.160 0.000 0.400 61 Q C -0.153 175.744 176.000 -0.171 0.000 0.959 61 Q CA -0.586 55.107 55.803 -0.185 0.000 1.079 61 Q CB -0.404 28.246 28.738 -0.146 0.000 1.351 61 Q HN -0.614 7.375 8.270 -0.320 0.089 0.411 62 K N -0.202 120.089 120.400 -0.183 0.000 2.186 62 K HA -0.023 4.200 4.320 -0.162 0.000 0.202 62 K C 0.606 177.136 176.600 -0.117 0.000 1.052 62 K CA 0.687 56.878 56.287 -0.159 0.000 0.965 62 K CB 0.257 32.653 32.500 -0.173 0.000 0.746 62 K HN -0.043 8.087 8.250 -0.200 0.000 0.457 63 G N -1.893 106.845 108.800 -0.103 0.000 4.665 63 G HA2 0.026 3.943 3.960 -0.072 0.000 0.227 63 G HA3 0.026 3.943 3.960 -0.072 0.000 0.227 63 G C -0.212 174.649 174.900 -0.066 0.000 2.385 63 G CA 0.100 45.153 45.100 -0.077 0.000 0.869 63 G HN -0.160 8.062 8.290 -0.113 0.000 0.344 64 K N -0.628 119.729 120.400 -0.071 0.000 2.284 64 K HA 0.024 4.314 4.320 -0.048 0.000 0.198 64 K C 0.272 176.844 176.600 -0.047 0.000 1.048 64 K CA 0.798 57.051 56.287 -0.057 0.000 0.987 64 K CB 0.553 33.014 32.500 -0.065 0.000 0.800 64 K HN 0.324 8.523 8.250 -0.086 0.000 0.486 65 R N 0.080 120.550 120.500 -0.051 0.000 2.585 65 R HA 0.193 4.513 4.340 -0.035 0.000 0.278 65 R C -1.518 174.758 176.300 -0.040 0.000 1.663 65 R CA -0.537 55.539 56.100 -0.041 0.000 1.592 65 R CB -0.397 29.879 30.300 -0.040 0.000 1.200 65 R HN -0.375 7.859 8.270 -0.060 0.000 0.611 66 S N 1.845 117.522 115.700 -0.037 0.000 2.499 66 S HA 0.189 4.636 4.470 -0.038 0.000 0.279 66 S C -0.285 174.298 174.600 -0.028 0.000 1.219 66 S CA -0.047 58.132 58.200 -0.035 0.000 1.062 66 S CB 0.599 63.777 63.200 -0.036 0.000 0.978 66 S HN -0.082 8.206 8.310 -0.036 0.000 0.489 67 S N 0.000 115.684 115.700 -0.026 0.000 2.498 67 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 67 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 67 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 67 S HN 0.000 8.293 8.310 -0.028 0.000 0.517