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 1lwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTPREPKKR TTRKKKDPNA PKRALSAYMF FANENRDIVR SENPDITFGQ DATA SEQUENCE VGKKLGEKWK ALTPEEKQPY EAKAQADKKR YESEKELYNA TLA 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 0.000 176.300 176.300 0.000 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 V N 4.625 124.540 119.914 0.000 0.000 2.425 2 V HA -0.105 4.015 4.120 0.000 0.000 0.276 2 V C -0.336 175.759 176.094 0.002 0.000 1.017 2 V CA 1.418 63.719 62.300 0.001 0.000 1.062 2 V CB -0.201 31.622 31.823 0.001 0.000 0.997 2 V HN -0.145 8.045 8.190 -0.000 0.000 0.476 3 T N 6.513 121.068 114.554 0.002 0.000 2.183 3 T HA -0.166 4.186 4.350 0.003 0.000 0.552 3 T C -1.917 172.784 174.700 0.002 0.000 0.866 3 T CA -0.164 61.938 62.100 0.003 0.000 2.936 3 T CB -0.054 68.817 68.868 0.004 0.000 1.770 3 T HN 0.352 8.593 8.240 0.002 0.000 0.456 4 P HA -0.173 4.247 4.420 0.001 0.000 0.220 4 P C -0.394 176.907 177.300 0.002 0.000 1.144 4 P CA 1.092 64.193 63.100 0.002 0.000 0.800 4 P CB 0.392 32.093 31.700 0.001 0.000 0.772 5 R N -0.514 119.988 120.500 0.003 0.000 2.220 5 R HA 0.074 4.416 4.340 0.003 0.000 0.340 5 R C -0.847 175.455 176.300 0.003 0.000 1.076 5 R CA -0.457 55.644 56.100 0.003 0.000 0.920 5 R CB 0.113 30.415 30.300 0.003 0.000 1.062 5 R HN -0.217 8.006 8.270 0.003 0.049 0.469 6 E N 6.662 126.864 120.200 0.003 0.000 2.256 6 E HA 0.317 4.669 4.350 0.004 0.000 0.243 6 E C -1.958 174.645 176.600 0.004 0.000 0.925 6 E CA -3.424 52.978 56.400 0.003 0.000 0.748 6 E CB 0.791 30.493 29.700 0.003 0.000 1.206 6 E HN 0.251 8.612 8.360 0.003 0.000 0.428 7 P HA -0.201 4.221 4.420 0.004 0.000 0.252 7 P C -1.268 176.034 177.300 0.004 0.000 1.183 7 P CA 0.394 63.497 63.100 0.004 0.000 0.973 7 P CB -0.207 31.497 31.700 0.005 0.000 0.990 8 K N -0.291 120.111 120.400 0.003 0.000 3.777 8 K HA -0.451 3.870 4.320 0.003 0.000 0.276 8 K C -0.717 175.885 176.600 0.003 0.000 0.877 8 K CA 0.798 57.087 56.287 0.003 0.000 0.724 8 K CB -2.401 30.100 32.500 0.003 0.000 1.589 8 K HN 0.048 8.299 8.250 0.003 0.000 0.444 9 K N -2.563 117.839 120.400 0.003 0.000 3.311 9 K HA -0.463 3.859 4.320 0.003 0.000 0.270 9 K C -1.082 175.521 176.600 0.004 0.000 0.927 9 K CA 0.864 57.152 56.287 0.003 0.000 0.706 9 K CB -1.279 31.223 32.500 0.003 0.000 1.418 9 K HN 0.020 8.271 8.250 0.003 0.000 0.459 10 R N -4.350 116.153 120.500 0.005 0.000 1.756 10 R HA -0.308 4.036 4.340 0.007 0.000 0.379 10 R C -0.651 175.653 176.300 0.006 0.000 1.251 10 R CA 0.957 57.060 56.100 0.006 0.000 1.119 10 R CB -0.896 29.408 30.300 0.006 0.000 3.262 10 R HN -0.513 7.760 8.270 0.005 0.000 0.487 11 T N 3.921 118.479 114.554 0.006 0.000 3.390 11 T HA 0.236 4.590 4.350 0.006 0.000 0.315 11 T C -0.585 174.120 174.700 0.008 0.000 1.799 11 T CA -0.785 61.318 62.100 0.006 0.000 1.553 11 T CB -0.536 68.335 68.868 0.005 0.000 1.002 11 T HN 0.121 8.365 8.240 0.007 0.000 0.715 12 T N 2.371 116.930 114.554 0.009 0.000 2.895 12 T HA 0.249 4.606 4.350 0.011 0.000 0.283 12 T C 0.822 175.528 174.700 0.011 0.000 1.014 12 T CA -1.674 60.433 62.100 0.011 0.000 1.037 12 T CB 1.139 70.015 68.868 0.014 0.000 1.006 12 T HN -0.300 7.945 8.240 0.009 0.000 0.468 13 R N 4.392 124.900 120.500 0.012 0.000 2.062 13 R HA 0.080 4.426 4.340 0.010 0.000 0.218 13 R C 0.343 176.652 176.300 0.014 0.000 1.161 13 R CA 0.832 56.939 56.100 0.011 0.000 0.994 13 R CB 0.467 30.773 30.300 0.010 0.000 0.888 13 R HN 0.214 8.492 8.270 0.013 0.000 0.442 14 K N -0.403 120.008 120.400 0.018 0.000 2.530 14 K HA 0.110 4.441 4.320 0.019 0.000 0.230 14 K C -0.610 176.008 176.600 0.030 0.000 1.002 14 K CA -0.868 55.433 56.287 0.023 0.000 1.014 14 K CB -0.405 32.110 32.500 0.025 0.000 1.286 14 K HN -0.123 8.138 8.250 0.019 0.000 0.480 15 K N 1.989 122.404 120.400 0.025 0.000 1.991 15 K HA -0.192 4.148 4.320 0.034 0.000 0.207 15 K C 0.008 176.627 176.600 0.032 0.000 1.045 15 K CA 1.548 57.852 56.287 0.028 0.000 0.937 15 K CB 0.465 32.976 32.500 0.019 0.000 0.720 15 K HN 0.184 8.446 8.250 0.020 0.000 0.438 16 K N 0.219 120.633 120.400 0.022 0.000 2.322 16 K HA -0.016 4.311 4.320 0.011 0.000 0.283 16 K C -1.089 175.530 176.600 0.030 0.000 1.042 16 K CA 0.694 56.992 56.287 0.017 0.000 0.958 16 K CB 0.441 32.946 32.500 0.008 0.000 0.984 16 K HN -0.191 8.070 8.250 0.018 0.000 0.473 17 D N 1.844 122.264 120.400 0.035 0.000 2.552 17 D HA 0.368 5.041 4.640 0.054 0.000 0.239 17 D C -1.973 174.354 176.300 0.044 0.000 1.139 17 D CA -1.362 52.676 54.000 0.063 0.000 0.914 17 D CB 1.605 42.486 40.800 0.135 0.000 1.461 17 D HN -0.230 8.148 8.370 0.013 0.000 0.462 18 P HA 0.121 4.554 4.420 0.023 0.000 0.288 18 P C -1.449 175.887 177.300 0.061 0.000 1.291 18 P CA -0.165 62.964 63.100 0.048 0.000 0.766 18 P CB 0.842 32.574 31.700 0.054 0.000 1.242 19 N N -2.703 116.026 118.700 0.047 0.000 2.620 19 N HA -0.444 4.315 4.740 0.032 0.000 0.293 19 N C -1.740 173.737 175.510 -0.055 0.000 1.178 19 N CA 1.045 54.128 53.050 0.054 0.000 0.750 19 N CB -0.953 37.618 38.487 0.140 0.000 0.949 19 N HN 0.104 8.507 8.380 0.038 0.000 0.555 20 A N 0.546 123.287 122.820 -0.131 0.000 2.427 20 A HA 0.315 4.332 4.320 -0.505 0.000 0.298 20 A C -2.914 174.595 177.584 -0.125 0.000 1.036 20 A CA -2.305 49.562 52.037 -0.283 0.000 0.701 20 A CB 1.984 20.800 19.000 -0.307 0.000 1.250 20 A HN -0.056 8.056 8.150 -0.063 0.000 0.412 21 P HA 0.018 4.491 4.420 0.088 0.000 0.267 21 P C -0.831 176.558 177.300 0.149 0.000 1.201 21 P CA -0.044 63.098 63.100 0.069 0.000 0.775 21 P CB 0.494 32.215 31.700 0.035 0.000 0.854 22 K N 2.313 122.860 120.400 0.245 0.000 2.506 22 K HA 0.027 4.371 4.320 0.041 0.000 0.204 22 K C -1.184 175.383 176.600 -0.056 0.000 1.045 22 K CA -0.730 55.605 56.287 0.079 0.000 1.074 22 K CB 0.564 33.092 32.500 0.046 0.000 0.842 22 K HN 0.102 8.602 8.250 0.417 0.000 0.514 23 R N -2.355 118.012 120.500 -0.222 0.000 1.709 23 R HA -0.313 2.798 4.340 -2.049 0.000 0.388 23 R C -1.697 174.102 176.300 -0.835 0.000 1.255 23 R CA 0.011 55.538 56.100 -0.956 0.000 1.080 23 R CB -0.568 29.482 30.300 -0.418 0.000 3.200 23 R HN -0.295 8.078 8.270 0.276 0.064 0.488 24 A N 1.922 123.999 122.820 -1.239 0.000 2.387 24 A HA -0.139 4.104 4.320 -0.128 0.000 0.251 24 A C -1.417 175.992 177.584 -0.291 0.000 1.113 24 A CA 0.310 52.133 52.037 -0.357 0.000 0.794 24 A CB 0.813 19.803 19.000 -0.016 0.000 1.069 24 A HN 0.146 6.597 8.150 -2.830 0.000 0.506 25 L N -3.759 117.367 121.223 -0.162 0.000 2.388 25 L HA 0.297 4.422 4.340 -0.359 0.000 0.264 25 L C -0.590 176.176 176.870 -0.172 0.000 0.998 25 L CA -1.010 53.592 54.840 -0.397 0.000 0.817 25 L CB 3.613 45.097 42.059 -0.957 0.000 1.338 25 L HN 0.053 8.303 8.230 0.034 0.000 0.414 26 S N 1.118 116.703 115.700 -0.192 0.000 2.693 26 S HA 0.157 4.762 4.470 0.225 0.000 0.276 26 S C 1.109 175.840 174.600 0.217 0.000 1.192 26 S CA -1.725 56.521 58.200 0.077 0.000 0.994 26 S CB 2.170 65.378 63.200 0.013 0.000 1.012 26 S HN -0.282 7.847 8.310 -0.302 0.000 0.550 27 A N 3.243 126.246 122.820 0.305 0.000 2.032 27 A HA -0.266 4.425 4.320 0.619 0.000 0.221 27 A C 1.686 179.030 177.584 -0.400 0.000 1.165 27 A CA 2.906 55.103 52.037 0.267 0.000 0.645 27 A CB -0.524 18.734 19.000 0.429 0.000 0.807 27 A HN 0.738 9.043 8.150 0.257 0.000 0.453 28 Y N -2.486 117.412 120.300 -0.670 0.000 2.337 28 Y HA -0.294 3.371 4.550 -1.475 0.000 0.293 28 Y C 1.455 177.110 175.900 -0.407 0.000 1.123 28 Y CA 2.333 59.922 58.100 -0.851 0.000 1.201 28 Y CB -0.211 37.863 38.460 -0.643 0.000 1.011 28 Y HN 0.087 8.224 8.280 -0.181 0.035 0.545 29 M N -0.353 118.972 119.600 -0.459 0.000 2.229 29 M HA -0.469 3.668 4.480 -0.572 0.000 0.264 29 M C 1.992 177.984 176.300 -0.513 0.000 1.063 29 M CA 4.014 58.978 55.300 -0.559 0.000 1.114 29 M CB -0.090 32.148 32.600 -0.602 0.000 1.387 29 M HN -0.389 7.603 8.290 -0.310 0.112 0.420 30 F N -1.009 118.821 119.950 -0.200 0.000 2.074 30 F HA -0.336 4.125 4.527 -0.109 0.000 0.293 30 F C 2.198 177.905 175.800 -0.154 0.000 1.116 30 F CA 3.463 61.386 58.000 -0.128 0.000 1.212 30 F CB -0.524 38.452 39.000 -0.040 0.000 0.998 30 F HN -0.325 7.792 8.300 -0.278 0.016 0.471 31 F N -0.123 119.718 119.950 -0.181 0.000 2.365 31 F HA -0.348 4.036 4.527 -0.238 0.000 0.300 31 F C 0.927 176.596 175.800 -0.219 0.000 1.090 31 F CA 2.320 60.176 58.000 -0.241 0.000 1.408 31 F CB 0.029 38.946 39.000 -0.138 0.000 1.060 31 F HN -0.472 7.877 8.300 0.082 0.000 0.534 32 A N -0.664 122.086 122.820 -0.117 0.000 2.030 32 A HA -0.233 4.032 4.320 -0.093 0.000 0.215 32 A C 1.438 178.887 177.584 -0.225 0.000 1.164 32 A CA 2.321 54.210 52.037 -0.247 0.000 0.697 32 A CB -0.341 18.230 19.000 -0.715 0.000 0.827 32 A HN 0.084 7.956 8.150 -0.223 0.144 0.457 33 N N -1.553 117.018 118.700 -0.215 0.000 2.270 33 N HA -0.253 4.390 4.740 -0.161 0.000 0.181 33 N C 1.639 177.054 175.510 -0.158 0.000 1.016 33 N CA 2.835 55.783 53.050 -0.170 0.000 0.870 33 N CB 0.232 38.627 38.487 -0.152 0.000 0.979 33 N HN -0.117 7.932 8.380 -0.224 0.197 0.431 34 E N -1.681 118.413 120.200 -0.177 0.000 2.099 34 E HA 0.005 4.276 4.350 -0.132 0.000 0.191 34 E C 1.413 177.871 176.600 -0.236 0.000 0.962 34 E CA 2.320 58.614 56.400 -0.177 0.000 0.826 34 E CB 0.561 30.167 29.700 -0.156 0.000 0.788 34 E HN -0.493 7.731 8.360 -0.191 0.022 0.461 35 N N -0.157 118.327 118.700 -0.361 0.000 2.309 35 N HA -0.255 4.295 4.740 -0.317 0.000 0.182 35 N C 1.733 177.112 175.510 -0.219 0.000 1.018 35 N CA 2.913 55.745 53.050 -0.363 0.000 0.876 35 N CB 0.251 38.365 38.487 -0.622 0.000 0.972 35 N HN -0.484 7.634 8.380 -0.436 0.000 0.434 36 R N -1.174 119.196 120.500 -0.216 0.000 2.152 36 R HA -0.229 3.979 4.340 -0.220 0.000 0.232 36 R C 1.173 177.336 176.300 -0.229 0.000 1.117 36 R CA 3.002 58.956 56.100 -0.244 0.000 0.981 36 R CB -0.341 29.763 30.300 -0.327 0.000 0.870 36 R HN -0.202 7.805 8.270 -0.230 0.125 0.451 37 D N -0.702 119.586 120.400 -0.185 0.000 2.240 37 D HA -0.053 4.494 4.640 -0.155 0.000 0.206 37 D C 2.048 178.277 176.300 -0.119 0.000 0.963 37 D CA 2.380 56.292 54.000 -0.147 0.000 0.863 37 D CB 0.224 40.951 40.800 -0.122 0.000 0.973 37 D HN -0.599 7.508 8.370 -0.186 0.151 0.501 38 I N -0.025 120.472 120.570 -0.121 0.000 2.252 38 I HA -0.455 3.668 4.170 -0.078 0.000 0.245 38 I C 1.955 178.026 176.117 -0.077 0.000 1.102 38 I CA 3.702 64.945 61.300 -0.094 0.000 1.385 38 I CB 0.174 38.113 38.000 -0.102 0.000 1.064 38 I HN -0.640 7.387 8.210 -0.146 0.096 0.414 39 V N -1.536 118.326 119.914 -0.086 0.000 2.446 39 V HA -0.403 3.691 4.120 -0.044 0.000 0.244 39 V C 1.587 177.637 176.094 -0.074 0.000 1.039 39 V CA 3.900 66.162 62.300 -0.064 0.000 1.045 39 V CB -0.330 31.463 31.823 -0.050 0.000 0.681 39 V HN -0.154 7.971 8.190 -0.110 0.000 0.459 40 R N -2.057 118.378 120.500 -0.110 0.000 2.189 40 R HA -0.265 4.154 4.340 -0.102 -0.140 0.223 40 R C 2.099 178.349 176.300 -0.083 0.000 1.092 40 R CA 2.764 58.796 56.100 -0.113 0.000 0.989 40 R CB -0.243 29.958 30.300 -0.164 0.000 0.876 40 R HN -0.442 7.748 8.270 -0.133 0.000 0.457 41 S N -1.699 113.956 115.700 -0.075 0.000 2.406 41 S HA -0.090 4.346 4.470 -0.056 0.000 0.224 41 S C 1.304 175.878 174.600 -0.043 0.000 1.030 41 S CA 2.691 60.857 58.200 -0.057 0.000 0.958 41 S CB -0.022 63.144 63.200 -0.056 0.000 0.811 41 S HN -0.184 7.855 8.310 -0.083 0.220 0.489 42 E N -1.007 119.168 120.200 -0.041 0.000 2.435 42 E HA -0.042 4.293 4.350 -0.025 0.000 0.195 42 E C -0.633 175.952 176.600 -0.025 0.000 1.029 42 E CA 0.773 57.156 56.400 -0.028 0.000 0.865 42 E CB 0.860 30.547 29.700 -0.023 0.000 0.833 42 E HN -0.603 7.645 8.360 -0.048 0.083 0.510 43 N N -2.501 116.180 118.700 -0.032 0.000 2.946 43 N HA 0.274 5.002 4.740 -0.022 0.000 0.213 43 N C -1.951 173.537 175.510 -0.036 0.000 1.440 43 N CA -1.661 51.373 53.050 -0.027 0.000 0.745 43 N CB -0.456 38.020 38.487 -0.018 0.000 1.471 43 N HN -0.331 7.861 8.380 -0.042 0.162 0.569 44 P HA 0.009 4.454 4.420 -0.060 -0.061 0.237 44 P C -0.231 177.049 177.300 -0.033 0.000 1.178 44 P CA 1.444 64.517 63.100 -0.044 0.000 0.766 44 P CB 0.107 31.783 31.700 -0.040 0.000 0.876 45 D N -2.285 118.101 120.400 -0.023 0.000 2.149 45 D HA -0.079 4.553 4.640 -0.014 0.000 0.201 45 D C 0.380 176.674 176.300 -0.010 0.000 0.972 45 D CA 1.565 55.557 54.000 -0.014 0.000 0.835 45 D CB 0.095 40.890 40.800 -0.009 0.000 0.966 45 D HN 0.216 8.500 8.370 -0.022 0.072 0.476 46 I N -5.020 115.543 120.570 -0.012 0.000 2.575 46 I HA 0.175 4.350 4.170 0.007 0.000 0.285 46 I C -1.023 175.090 176.117 -0.007 0.000 1.085 46 I CA -0.317 60.982 61.300 -0.002 0.000 1.403 46 I CB 0.680 38.682 38.000 0.002 0.000 1.409 46 I HN -0.950 7.250 8.210 -0.017 0.000 0.557 47 T N 1.501 116.066 114.554 0.019 0.000 2.833 47 T HA 0.062 4.415 4.350 0.005 0.000 0.292 47 T C 0.974 175.725 174.700 0.085 0.000 1.031 47 T CA -2.091 60.032 62.100 0.039 0.000 0.937 47 T CB 1.267 70.173 68.868 0.064 0.000 1.256 47 T HN -0.329 7.928 8.240 0.029 0.000 0.551 48 F N 0.603 120.549 119.950 -0.006 0.000 2.451 48 F HA -0.155 4.368 4.527 -0.006 0.000 0.299 48 F C 1.338 177.144 175.800 0.009 0.000 1.101 48 F CA 1.298 59.295 58.000 -0.004 0.000 1.436 48 F CB -0.851 38.142 39.000 -0.013 0.000 1.074 48 F HN 0.275 8.711 8.300 0.228 0.000 0.553 49 G N -3.820 105.115 108.800 0.226 0.000 2.559 49 G HA2 -0.238 3.788 3.960 0.111 0.000 0.216 49 G HA3 -0.238 3.777 3.960 0.092 0.000 0.216 49 G C -0.086 174.888 174.900 0.123 0.000 1.126 49 G CA 1.717 46.897 45.100 0.133 0.000 0.778 49 G HN 0.266 8.608 8.290 0.188 0.061 0.543 50 Q N -1.301 118.579 119.800 0.134 0.000 2.384 50 Q HA 0.198 4.597 4.340 0.098 0.000 0.264 50 Q C 2.183 178.252 176.000 0.115 0.000 0.825 50 Q CA 0.707 56.571 55.803 0.102 0.000 0.984 50 Q CB 0.674 29.450 28.738 0.063 0.000 1.183 50 Q HN -0.409 7.776 8.270 0.149 0.174 0.537 51 V N 1.409 121.388 119.914 0.109 0.000 2.307 51 V HA -0.522 3.615 4.120 0.029 0.000 0.245 51 V C 1.477 177.675 176.094 0.174 0.000 1.045 51 V CA 4.465 66.795 62.300 0.050 0.000 1.024 51 V CB 0.042 31.773 31.823 -0.153 0.000 0.651 51 V HN -0.018 8.240 8.190 0.113 0.000 0.449 52 G N -2.774 106.285 108.800 0.432 0.000 2.432 52 G HA2 -0.343 3.946 3.960 0.548 0.000 0.219 52 G HA3 -0.343 3.993 3.960 0.626 0.000 0.219 52 G C 0.889 176.000 174.900 0.352 0.000 1.135 52 G CA 1.807 47.231 45.100 0.540 0.000 0.767 52 G HN -0.400 8.138 8.290 0.591 0.106 0.550 53 K N -0.064 120.484 120.400 0.246 0.000 2.288 53 K HA -0.210 4.211 4.320 0.169 0.000 0.201 53 K C 1.939 178.649 176.600 0.183 0.000 1.048 53 K CA 2.549 58.943 56.287 0.178 0.000 0.956 53 K CB -0.170 32.402 32.500 0.120 0.000 0.746 53 K HN -0.212 8.076 8.250 0.239 0.105 0.461 54 K N -0.257 120.256 120.400 0.187 0.000 2.116 54 K HA -0.176 4.236 4.320 0.154 0.000 0.203 54 K C 2.518 179.282 176.600 0.273 0.000 1.052 54 K CA 2.865 59.259 56.287 0.179 0.000 0.952 54 K CB -0.007 32.567 32.500 0.124 0.000 0.729 54 K HN -0.513 7.694 8.250 0.185 0.154 0.446 55 L N -4.101 117.331 121.223 0.348 0.000 2.291 55 L HA 0.035 4.828 4.340 0.755 0.000 0.214 55 L C 2.406 179.675 176.870 0.665 0.000 1.120 55 L CA 2.232 57.447 54.840 0.625 0.000 0.799 55 L CB -0.991 41.355 42.059 0.480 0.000 0.925 55 L HN -0.314 8.091 8.230 0.293 0.000 0.446 56 G N -1.109 107.972 108.800 0.469 0.000 2.408 56 G HA2 -0.235 3.886 3.960 0.269 0.000 0.215 56 G HA3 -0.235 3.815 3.960 0.150 0.000 0.215 56 G C 1.076 176.084 174.900 0.179 0.000 1.156 56 G CA 1.723 46.986 45.100 0.272 0.000 0.793 56 G HN -0.128 8.268 8.290 0.398 0.133 0.535 57 E N 1.270 121.580 120.200 0.184 0.000 2.158 57 E HA -0.198 4.208 4.350 0.093 0.000 0.191 57 E C 2.004 178.692 176.600 0.147 0.000 0.982 57 E CA 2.779 59.258 56.400 0.131 0.000 0.823 57 E CB -0.061 29.706 29.700 0.112 0.000 0.766 57 E HN -0.437 8.050 8.360 0.213 0.000 0.468 58 K N 0.024 120.566 120.400 0.236 0.000 2.044 58 K HA -0.215 4.218 4.320 0.190 0.000 0.204 58 K C 1.364 178.055 176.600 0.153 0.000 1.049 58 K CA 2.978 59.428 56.287 0.273 0.000 0.945 58 K CB 0.190 32.979 32.500 0.482 0.000 0.724 58 K HN -0.490 7.939 8.250 0.298 0.000 0.440 59 W N -0.623 120.502 121.300 -0.292 0.000 2.379 59 W HA -0.198 3.943 4.660 -0.865 0.000 0.307 59 W C 1.726 178.074 176.519 -0.286 0.000 1.200 59 W CA 2.873 59.760 57.345 -0.763 0.000 1.297 59 W CB 0.090 28.787 29.460 -1.272 0.000 1.140 59 W HN -0.249 7.936 8.180 0.185 0.105 0.507 60 K N -1.461 118.993 120.400 0.089 0.000 2.103 60 K HA -0.307 4.045 4.320 0.053 0.000 0.207 60 K C 0.683 177.234 176.600 -0.081 0.000 1.048 60 K CA 2.278 58.584 56.287 0.033 0.000 0.930 60 K CB -0.844 31.700 32.500 0.073 0.000 0.716 60 K HN -0.418 7.953 8.250 0.201 0.000 0.444 61 A N -2.664 120.126 122.820 -0.050 0.000 2.275 61 A HA 0.128 4.418 4.320 -0.049 0.000 0.212 61 A C -0.612 176.925 177.584 -0.079 0.000 1.201 61 A CA -0.581 51.429 52.037 -0.045 0.000 0.843 61 A CB 0.466 19.469 19.000 0.006 0.000 0.873 61 A HN -0.478 7.658 8.150 -0.005 0.011 0.492 62 L N -1.404 119.724 121.223 -0.158 0.000 2.456 62 L HA 0.016 4.326 4.340 -0.049 0.000 0.277 62 L C -0.246 176.497 176.870 -0.211 0.000 1.124 62 L CA -0.218 54.526 54.840 -0.161 0.000 0.880 62 L CB -0.698 41.223 42.059 -0.229 0.000 1.192 62 L HN -0.768 7.105 8.230 -0.217 0.228 0.463 63 T N 6.548 121.029 114.554 -0.122 0.000 2.872 63 T HA -0.119 4.166 4.350 -0.109 0.000 0.292 63 T C -0.084 174.511 174.700 -0.175 0.000 1.036 63 T CA 0.977 63.004 62.100 -0.120 0.000 1.136 63 T CB -0.396 68.425 68.868 -0.078 0.000 1.052 63 T HN 0.313 8.509 8.240 -0.072 0.000 0.512 64 P HA -0.117 4.171 4.420 -0.219 0.000 0.225 64 P C 1.118 178.328 177.300 -0.150 0.000 1.148 64 P CA 2.239 65.240 63.100 -0.165 0.000 0.779 64 P CB 0.327 31.962 31.700 -0.109 0.000 0.780 65 E N -2.261 117.863 120.200 -0.126 0.000 2.150 65 E HA -0.187 4.246 4.350 -0.103 -0.145 0.193 65 E C 1.255 177.759 176.600 -0.159 0.000 0.985 65 E CA 2.582 58.913 56.400 -0.115 0.000 0.814 65 E CB -0.378 29.272 29.700 -0.084 0.000 0.752 65 E HN 0.662 8.903 8.360 -0.113 0.050 0.466 66 E N -2.899 117.186 120.200 -0.192 0.000 2.190 66 E HA -0.028 4.164 4.350 -0.263 0.000 0.191 66 E C 1.343 177.628 176.600 -0.526 0.000 0.978 66 E CA 1.255 57.489 56.400 -0.277 0.000 0.839 66 E CB 0.419 30.029 29.700 -0.150 0.000 0.787 66 E HN -0.506 7.626 8.360 -0.169 0.127 0.473 67 K N 0.464 120.625 120.400 -0.399 0.000 2.288 67 K HA -0.326 3.798 4.320 -0.327 0.000 0.201 67 K C 1.457 177.929 176.600 -0.213 0.000 1.048 67 K CA 2.280 58.343 56.287 -0.374 0.000 0.956 67 K CB -0.276 31.914 32.500 -0.516 0.000 0.746 67 K HN -0.526 7.453 8.250 -0.308 0.086 0.461 68 Q N -0.553 119.126 119.800 -0.201 0.000 2.065 68 Q HA -0.396 3.909 4.340 -0.059 0.000 0.213 68 Q C -0.074 175.877 176.000 -0.082 0.000 1.012 68 Q CA 5.681 61.418 55.803 -0.110 0.000 0.876 68 Q CB -2.064 26.607 28.738 -0.112 0.000 0.954 68 Q HN -0.233 7.867 8.270 -0.226 0.035 0.413 69 P HA -0.127 4.257 4.420 -0.060 0.000 0.217 69 P C 1.183 178.501 177.300 0.030 0.000 1.151 69 P CA 2.730 65.766 63.100 -0.107 0.000 0.828 69 P CB -0.501 31.086 31.700 -0.188 0.000 0.788 70 Y N -1.289 119.077 120.300 0.110 0.000 2.036 70 Y HA -0.411 4.226 4.550 0.144 0.000 0.273 70 Y C 2.433 178.455 175.900 0.205 0.000 1.135 70 Y CA 1.612 59.858 58.100 0.244 0.000 1.106 70 Y CB -1.051 37.779 38.460 0.617 0.000 0.976 70 Y HN -1.001 7.018 8.280 -0.253 0.109 0.483 71 E N -0.928 119.559 120.200 0.478 0.000 2.097 71 E HA -0.500 4.083 4.350 0.389 0.000 0.196 71 E C 2.329 179.026 176.600 0.161 0.000 1.000 71 E CA 2.989 59.588 56.400 0.331 0.000 0.804 71 E CB -0.172 29.697 29.700 0.281 0.000 0.740 71 E HN -0.274 8.389 8.360 0.505 0.000 0.454 72 A N -2.397 120.481 122.820 0.098 0.000 1.978 72 A HA -0.251 4.097 4.320 0.047 0.000 0.220 72 A C 1.958 179.536 177.584 -0.010 0.000 1.170 72 A CA 2.941 55.000 52.037 0.038 0.000 0.636 72 A CB -0.641 18.366 19.000 0.012 0.000 0.810 72 A HN -0.306 7.902 8.150 0.106 0.006 0.448 73 K N -0.913 119.441 120.400 -0.077 0.000 2.103 73 K HA -0.215 4.001 4.320 -0.173 0.000 0.204 73 K C 1.855 178.255 176.600 -0.334 0.000 1.052 73 K CA 1.848 57.974 56.287 -0.268 0.000 0.945 73 K CB -0.425 31.790 32.500 -0.475 0.000 0.722 73 K HN -0.375 7.723 8.250 -0.022 0.139 0.443 74 A N -1.340 121.379 122.820 -0.169 0.000 2.015 74 A HA -0.051 4.663 4.320 0.505 -0.091 0.219 74 A C 2.344 180.040 177.584 0.186 0.000 1.163 74 A CA 2.580 54.760 52.037 0.239 0.000 0.646 74 A CB -0.638 18.623 19.000 0.436 0.000 0.806 74 A HN -0.334 7.664 8.150 -0.083 0.102 0.448 75 Q N -0.979 118.884 119.800 0.105 0.000 2.137 75 Q HA -0.240 4.168 4.340 0.114 0.000 0.198 75 Q C 2.161 178.210 176.000 0.080 0.000 0.960 75 Q CA 2.721 58.581 55.803 0.095 0.000 0.847 75 Q CB -0.252 28.530 28.738 0.072 0.000 0.915 75 Q HN -0.247 7.935 8.270 0.072 0.131 0.448 76 A N -0.781 122.069 122.820 0.050 0.000 1.968 76 A HA -0.200 4.149 4.320 0.047 0.000 0.217 76 A C 2.073 179.706 177.584 0.082 0.000 1.169 76 A CA 2.903 54.967 52.037 0.046 0.000 0.638 76 A CB -0.667 18.339 19.000 0.010 0.000 0.812 76 A HN -0.462 7.610 8.150 0.022 0.091 0.446 77 D N -2.654 117.819 120.400 0.122 0.000 2.305 77 D HA -0.052 4.684 4.640 0.161 0.000 0.206 77 D C 1.692 178.119 176.300 0.213 0.000 0.974 77 D CA 2.122 56.239 54.000 0.195 0.000 0.871 77 D CB 0.420 41.431 40.800 0.352 0.000 0.947 77 D HN -0.266 8.063 8.370 0.104 0.103 0.516 78 K N -0.017 120.501 120.400 0.196 0.000 2.155 78 K HA -0.236 4.231 4.320 0.246 0.000 0.203 78 K C 2.145 178.849 176.600 0.174 0.000 1.052 78 K CA 2.855 59.263 56.287 0.201 0.000 0.948 78 K CB 0.024 32.623 32.500 0.164 0.000 0.728 78 K HN -0.279 7.848 8.250 0.176 0.228 0.448 79 K N -2.198 118.276 120.400 0.124 0.000 2.243 79 K HA -0.172 4.191 4.320 0.072 0.000 0.201 79 K C 2.248 178.895 176.600 0.078 0.000 1.051 79 K CA 2.706 59.044 56.287 0.084 0.000 0.970 79 K CB 0.007 32.545 32.500 0.062 0.000 0.755 79 K HN -0.441 7.859 8.250 0.119 0.021 0.465 80 R N -0.057 120.507 120.500 0.108 0.000 2.090 80 R HA -0.266 4.115 4.340 0.068 0.000 0.228 80 R C 1.755 178.129 176.300 0.123 0.000 1.110 80 R CA 3.234 59.394 56.100 0.101 0.000 0.973 80 R CB -0.025 30.340 30.300 0.109 0.000 0.869 80 R HN -0.629 7.618 8.270 0.126 0.098 0.440 81 Y N -0.156 120.168 120.300 0.040 0.000 2.286 81 Y HA -0.185 4.376 4.550 0.017 0.000 0.293 81 Y C 1.540 177.455 175.900 0.024 0.000 1.124 81 Y CA 2.771 60.887 58.100 0.026 0.000 1.178 81 Y CB 0.476 38.952 38.460 0.027 0.000 1.010 81 Y HN -0.299 8.146 8.280 0.275 0.000 0.536 82 E N -1.967 118.139 120.200 -0.157 0.000 2.285 82 E HA -0.263 3.799 4.350 -0.479 0.000 0.194 82 E C 2.380 178.895 176.600 -0.142 0.000 0.997 82 E CA 2.750 59.009 56.400 -0.235 0.000 0.845 82 E CB -0.401 29.268 29.700 -0.051 0.000 0.782 82 E HN -0.441 7.964 8.360 0.075 0.000 0.491 83 S N 0.425 116.085 115.700 -0.066 0.000 2.377 83 S HA -0.205 4.249 4.470 -0.027 0.000 0.223 83 S C 1.884 176.463 174.600 -0.036 0.000 1.030 83 S CA 3.701 61.883 58.200 -0.030 0.000 0.970 83 S CB -0.080 63.123 63.200 0.005 0.000 0.830 83 S HN -0.104 7.972 8.310 -0.031 0.216 0.473 84 E N 2.032 122.205 120.200 -0.046 0.000 2.072 84 E HA -0.374 3.979 4.350 0.006 0.000 0.191 84 E C 2.020 178.593 176.600 -0.046 0.000 0.985 84 E CA 3.322 59.706 56.400 -0.028 0.000 0.801 84 E CB -0.046 29.644 29.700 -0.016 0.000 0.750 84 E HN -0.598 7.735 8.360 -0.046 0.000 0.452 85 K N -0.677 119.629 120.400 -0.157 0.000 2.057 85 K HA -0.311 3.955 4.320 -0.089 0.000 0.207 85 K C 1.649 178.227 176.600 -0.036 0.000 1.049 85 K CA 2.977 59.175 56.287 -0.148 0.000 0.931 85 K CB -0.406 31.875 32.500 -0.365 0.000 0.714 85 K HN -0.548 7.553 8.250 -0.249 0.000 0.440 86 E N -0.390 119.775 120.200 -0.059 0.000 2.110 86 E HA -0.287 4.051 4.350 -0.020 0.000 0.193 86 E C 2.400 179.008 176.600 0.012 0.000 0.988 86 E CA 2.963 59.350 56.400 -0.022 0.000 0.804 86 E CB -0.054 29.629 29.700 -0.029 0.000 0.745 86 E HN -0.606 7.694 8.360 -0.100 0.000 0.458 87 L N -1.153 120.086 121.223 0.027 0.000 2.056 87 L HA -0.319 4.033 4.340 0.020 0.000 0.207 87 L C 2.172 179.086 176.870 0.073 0.000 1.078 87 L CA 2.538 57.403 54.840 0.042 0.000 0.749 87 L CB -0.990 41.098 42.059 0.048 0.000 0.901 87 L HN -0.462 7.767 8.230 0.014 0.009 0.433 88 Y N 0.038 120.318 120.300 -0.033 0.000 2.114 88 Y HA -0.516 4.024 4.550 -0.018 0.000 0.284 88 Y C 1.956 177.842 175.900 -0.023 0.000 1.143 88 Y CA 4.311 62.396 58.100 -0.025 0.000 1.135 88 Y CB 0.013 38.456 38.460 -0.028 0.000 0.980 88 Y HN -0.165 8.156 8.280 0.198 0.078 0.499 89 N N -1.410 117.334 118.700 0.073 0.000 2.289 89 N HA -0.363 4.357 4.740 -0.033 0.000 0.184 89 N C 2.027 177.510 175.510 -0.045 0.000 1.016 89 N CA 2.909 55.957 53.050 -0.003 0.000 0.872 89 N CB -0.028 38.475 38.487 0.026 0.000 0.973 89 N HN -0.183 8.282 8.380 0.140 0.000 0.433 90 A N -2.257 120.543 122.820 -0.033 0.000 2.132 90 A HA 0.144 4.443 4.320 -0.034 0.000 0.213 90 A C 1.465 179.014 177.584 -0.059 0.000 1.154 90 A CA 2.335 54.350 52.037 -0.036 0.000 0.753 90 A CB -0.476 18.514 19.000 -0.017 0.000 0.826 90 A HN -0.141 7.866 8.150 -0.008 0.137 0.469 91 T N -0.463 114.034 114.554 -0.095 0.000 3.051 91 T HA -0.052 4.252 4.350 -0.077 0.000 0.255 91 T C 1.002 175.605 174.700 -0.162 0.000 1.085 91 T CA 2.873 64.903 62.100 -0.118 0.000 1.109 91 T CB 0.559 69.351 68.868 -0.126 0.000 0.921 91 T HN -0.353 7.653 8.240 -0.104 0.171 0.488 92 L N -1.219 119.877 121.223 -0.212 0.000 2.316 92 L HA 0.073 4.302 4.340 -0.186 0.000 0.207 92 L C 0.186 176.989 176.870 -0.112 0.000 1.070 92 L CA 0.216 54.937 54.840 -0.198 0.000 0.820 92 L CB 0.500 42.393 42.059 -0.277 0.000 0.992 92 L HN -0.424 7.675 8.230 -0.220 0.000 0.466 93 A N 0.000 122.767 122.820 -0.089 0.000 2.254 93 A HA 0.000 4.293 4.320 -0.045 0.000 0.244 93 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 93 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 93 A HN 0.000 8.091 8.150 -0.099 0.000 0.486