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 1zhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFHEFRDEIS VLKANNPHFD KIFEKHNQLD DDIKTAEQQN ASDAEVSHMK DATA SEQUENCE KQKLKLKDEI HSMIIEYREK QKSERA 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 4.460 4.480 -0.034 0.000 0.000 1 M C 0.000 176.201 176.300 -0.165 0.000 0.000 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.000 1 M CB 0.000 32.483 32.600 -0.196 0.000 0.000 2 F N 0.475 120.215 119.950 -0.350 0.000 2.586 2 F HA -0.094 4.276 4.527 -0.261 0.000 0.335 2 F C 1.596 177.399 175.800 0.004 0.000 1.210 2 F CA 0.424 58.280 58.000 -0.240 0.000 1.359 2 F CB 0.844 39.651 39.000 -0.321 0.000 1.142 2 F HN -0.480 7.561 8.300 -0.431 0.000 0.606 3 H N 1.920 121.204 119.070 0.357 0.000 2.387 3 H HA -0.287 4.433 4.556 0.154 -0.072 0.299 3 H C 1.621 177.090 175.328 0.234 0.000 1.090 3 H CA 3.023 59.207 56.048 0.227 0.000 1.332 3 H CB 0.342 30.217 29.762 0.189 0.000 1.386 3 H HN 0.429 8.985 8.280 0.461 0.000 0.516 4 E N -2.067 118.385 120.200 0.421 0.000 2.511 4 E HA -0.239 4.290 4.350 0.205 -0.056 0.196 4 E C 0.447 177.267 176.600 0.366 0.000 1.066 4 E CA 1.625 58.207 56.400 0.304 0.000 0.871 4 E CB -1.051 28.782 29.700 0.222 0.000 0.863 4 E HN 0.321 8.952 8.360 0.471 0.012 0.520 5 F N -2.430 117.605 119.950 0.141 0.000 2.619 5 F HA -0.040 4.525 4.527 0.063 0.000 0.293 5 F C -0.136 175.689 175.800 0.041 0.000 1.119 5 F CA 1.804 59.851 58.000 0.079 0.000 1.445 5 F CB 1.033 40.086 39.000 0.087 0.000 1.119 5 F HN -0.437 8.010 8.300 0.601 0.214 0.573 6 R N -2.161 118.488 120.500 0.249 0.000 2.310 6 R HA 0.095 4.507 4.340 0.120 0.000 0.199 6 R C 1.474 177.843 176.300 0.114 0.000 0.891 6 R CA 0.841 57.033 56.100 0.154 0.000 1.060 6 R CB 1.706 32.098 30.300 0.154 0.000 1.188 6 R HN -0.784 7.565 8.270 0.307 0.105 0.607 7 D N 0.349 120.828 120.400 0.132 0.000 2.277 7 D HA 0.011 4.677 4.640 0.043 0.000 0.209 7 D C 1.703 178.017 176.300 0.023 0.000 0.970 7 D CA 3.195 57.236 54.000 0.069 0.000 0.874 7 D CB 0.227 41.066 40.800 0.066 0.000 0.982 7 D HN 0.538 8.913 8.370 0.197 0.113 0.504 8 E N -0.996 119.227 120.200 0.039 0.000 2.276 8 E HA -0.059 4.236 4.350 -0.093 0.000 0.193 8 E C 1.511 178.052 176.600 -0.098 0.000 0.983 8 E CA 2.478 58.851 56.400 -0.046 0.000 0.861 8 E CB 0.323 30.018 29.700 -0.007 0.000 0.817 8 E HN -0.604 7.697 8.360 0.105 0.123 0.485 9 I N -3.563 116.986 120.570 -0.035 0.000 2.703 9 I HA -0.150 3.980 4.170 -0.067 0.000 0.259 9 I C 0.853 176.998 176.117 0.046 0.000 1.151 9 I CA 2.701 63.980 61.300 -0.034 0.000 1.470 9 I CB 0.206 38.162 38.000 -0.074 0.000 1.112 9 I HN 0.066 8.287 8.210 0.018 0.000 0.437 10 S N -1.727 114.001 115.700 0.047 0.000 2.486 10 S HA -0.060 4.502 4.470 0.153 0.000 0.220 10 S C 0.757 175.340 174.600 -0.029 0.000 1.011 10 S CA 2.442 60.680 58.200 0.063 0.000 0.921 10 S CB 0.263 63.500 63.200 0.063 0.000 0.785 10 S HN -0.554 7.673 8.310 0.034 0.103 0.517 11 V N 0.789 120.665 119.914 -0.064 0.000 2.685 11 V HA -0.175 3.879 4.120 -0.110 0.000 0.244 11 V C 0.280 176.276 176.094 -0.162 0.000 1.054 11 V CA 2.679 64.914 62.300 -0.108 0.000 1.076 11 V CB 0.655 32.424 31.823 -0.089 0.000 0.725 11 V HN -0.615 7.543 8.190 -0.053 0.000 0.467 12 L N -4.090 116.991 121.223 -0.237 0.000 2.253 12 L HA -0.094 4.068 4.340 -0.297 0.000 0.205 12 L C 1.655 178.423 176.870 -0.170 0.000 1.078 12 L CA 2.165 56.771 54.840 -0.390 0.000 0.805 12 L CB -0.121 41.288 42.059 -1.084 0.000 0.963 12 L HN -0.799 7.299 8.230 -0.221 0.000 0.459 13 K N -2.106 118.266 120.400 -0.046 0.000 2.262 13 K HA -0.145 4.401 4.320 0.179 -0.118 0.200 13 K C 0.238 177.062 176.600 0.373 0.000 1.049 13 K CA 1.798 58.199 56.287 0.192 0.000 0.979 13 K CB 0.192 32.816 32.500 0.206 0.000 0.773 13 K HN -0.576 7.630 8.250 -0.074 0.000 0.474 14 A N -4.554 118.313 122.820 0.079 0.000 2.251 14 A HA -0.070 3.639 4.320 -1.019 0.000 0.209 14 A C 0.193 177.414 177.584 -0.605 0.000 1.187 14 A CA 1.629 53.399 52.037 -0.444 0.000 0.823 14 A CB -0.201 18.545 19.000 -0.423 0.000 0.846 14 A HN -0.224 7.856 8.150 0.032 0.090 0.486 15 N N -5.234 113.195 118.700 -0.452 0.000 2.145 15 N HA 0.079 4.253 4.740 -0.944 0.000 0.219 15 N C -1.002 174.250 175.510 -0.429 0.000 1.266 15 N CA -0.404 52.298 53.050 -0.580 0.000 0.902 15 N CB 1.439 39.734 38.487 -0.319 0.000 1.078 15 N HN 0.006 8.184 8.380 -0.232 0.063 0.513 16 N N 2.493 121.096 118.700 -0.162 0.000 2.530 16 N HA 0.108 4.866 4.740 0.030 0.000 0.273 16 N C -0.873 174.745 175.510 0.180 0.000 1.173 16 N CA -1.826 51.258 53.050 0.057 0.000 0.967 16 N CB -0.851 37.761 38.487 0.208 0.000 1.109 16 N HN -0.801 7.522 8.380 -0.095 0.000 0.453 17 P HA -0.215 4.378 4.420 0.290 0.000 0.218 17 P C 0.619 178.110 177.300 0.318 0.000 1.146 17 P CA 2.287 65.531 63.100 0.239 0.000 0.820 17 P CB -0.192 31.568 31.700 0.099 0.000 0.778 18 H N -2.091 117.137 119.070 0.263 0.000 2.495 18 H HA -0.122 4.527 4.556 0.156 0.000 0.287 18 H C 1.502 177.002 175.328 0.288 0.000 1.033 18 H CA 1.783 57.961 56.048 0.218 0.000 1.307 18 H CB -0.200 29.663 29.762 0.168 0.000 1.401 18 H HN -0.190 8.268 8.280 0.378 0.048 0.555 19 F N 0.158 120.279 119.950 0.286 0.000 2.236 19 F HA -0.331 4.474 4.527 0.463 0.000 0.302 19 F C 1.601 177.567 175.800 0.276 0.000 1.073 19 F CA 1.884 60.088 58.000 0.340 0.000 1.336 19 F CB -1.389 37.737 39.000 0.210 0.000 1.040 19 F HN 0.529 9.187 8.300 0.729 0.080 0.507 20 D N 0.311 120.480 120.400 -0.386 0.000 2.126 20 D HA -0.338 3.665 4.640 -1.062 0.000 0.190 20 D C 2.062 178.244 176.300 -0.197 0.000 1.001 20 D CA 3.455 57.136 54.000 -0.532 0.000 0.841 20 D CB -0.606 40.090 40.800 -0.174 0.000 0.949 20 D HN -0.515 7.962 8.370 0.228 0.030 0.446 21 K N -1.497 118.902 120.400 -0.001 0.000 2.168 21 K HA -0.005 4.316 4.320 0.001 0.000 0.201 21 K C 2.553 179.198 176.600 0.075 0.000 1.049 21 K CA 1.960 58.275 56.287 0.047 0.000 0.974 21 K CB 0.844 33.403 32.500 0.097 0.000 0.792 21 K HN -0.716 7.581 8.250 0.078 0.000 0.463 22 I N -0.647 120.005 120.570 0.136 0.000 2.394 22 I HA -0.367 3.894 4.170 0.021 -0.078 0.251 22 I C 2.439 178.594 176.117 0.063 0.000 1.136 22 I CA 3.902 65.245 61.300 0.071 0.000 1.425 22 I CB 0.073 38.097 38.000 0.040 0.000 1.079 22 I HN 0.412 8.755 8.210 0.221 0.000 0.425 23 F N 0.399 120.376 119.950 0.046 0.000 2.446 23 F HA -0.028 4.620 4.527 0.201 0.000 0.292 23 F C 1.963 177.764 175.800 0.001 0.000 1.096 23 F CA 3.004 61.053 58.000 0.082 0.000 1.438 23 F CB 1.574 40.642 39.000 0.115 0.000 1.107 23 F HN 0.324 8.614 8.300 0.254 0.162 0.546 24 E N 0.894 121.147 120.200 0.088 0.000 2.072 24 E HA -0.443 3.925 4.350 0.030 0.000 0.191 24 E C 1.879 178.493 176.600 0.023 0.000 0.985 24 E CA 3.634 60.044 56.400 0.017 0.000 0.801 24 E CB -0.330 29.338 29.700 -0.054 0.000 0.750 24 E HN -0.248 8.132 8.360 0.034 0.000 0.452 25 K N -2.840 117.577 120.400 0.029 0.000 2.103 25 K HA -0.223 4.100 4.320 0.005 0.000 0.204 25 K C 2.153 178.771 176.600 0.030 0.000 1.052 25 K CA 2.399 58.698 56.287 0.019 0.000 0.945 25 K CB -0.263 32.248 32.500 0.018 0.000 0.722 25 K HN -0.412 7.859 8.250 0.036 0.000 0.443 26 H N 0.402 119.422 119.070 -0.083 0.000 2.363 26 H HA -0.253 4.233 4.556 -0.115 0.000 0.301 26 H C 1.223 176.498 175.328 -0.087 0.000 1.074 26 H CA 3.415 59.383 56.048 -0.135 0.000 1.354 26 H CB 0.605 30.193 29.762 -0.290 0.000 1.397 26 H HN -0.637 7.628 8.280 0.099 0.074 0.516 27 N N -1.516 117.106 118.700 -0.130 0.000 2.381 27 N HA -0.290 4.305 4.740 -0.242 0.000 0.182 27 N C 2.555 178.010 175.510 -0.091 0.000 1.025 27 N CA 3.024 56.009 53.050 -0.108 0.000 0.888 27 N CB -0.062 38.486 38.487 0.101 0.000 0.965 27 N HN 0.382 8.645 8.380 0.028 0.134 0.438 28 Q N -0.070 119.694 119.800 -0.061 0.000 2.083 28 Q HA -0.212 4.106 4.340 -0.036 0.000 0.198 28 Q C 2.182 178.144 176.000 -0.064 0.000 0.969 28 Q CA 2.445 58.220 55.803 -0.046 0.000 0.838 28 Q CB -0.218 28.504 28.738 -0.026 0.000 0.900 28 Q HN -0.559 7.546 8.270 -0.042 0.140 0.436 29 L N 0.109 121.280 121.223 -0.086 0.000 1.994 29 L HA -0.298 4.004 4.340 -0.064 0.000 0.208 29 L C 1.730 178.540 176.870 -0.101 0.000 1.071 29 L CA 3.350 58.139 54.840 -0.085 0.000 0.745 29 L CB -0.749 41.266 42.059 -0.073 0.000 0.892 29 L HN -0.556 7.537 8.230 -0.090 0.084 0.431 30 D N -2.381 117.922 120.400 -0.161 0.000 2.263 30 D HA -0.328 4.247 4.640 -0.109 0.000 0.208 30 D C 1.843 178.095 176.300 -0.080 0.000 0.971 30 D CA 3.634 57.552 54.000 -0.137 0.000 0.867 30 D CB 0.025 40.703 40.800 -0.203 0.000 0.929 30 D HN -0.376 7.851 8.370 -0.239 0.000 0.492 31 D N -1.696 118.662 120.400 -0.070 0.000 2.249 31 D HA -0.066 4.554 4.640 -0.034 0.000 0.205 31 D C 1.891 178.172 176.300 -0.032 0.000 0.962 31 D CA 2.961 56.937 54.000 -0.041 0.000 0.860 31 D CB 0.262 41.043 40.800 -0.031 0.000 0.955 31 D HN -0.564 7.586 8.370 -0.085 0.169 0.505 32 D N -0.015 120.362 120.400 -0.038 0.000 2.271 32 D HA 0.002 4.630 4.640 -0.020 0.000 0.206 32 D C 2.331 178.616 176.300 -0.026 0.000 0.967 32 D CA 2.714 56.697 54.000 -0.028 0.000 0.867 32 D CB 0.419 41.200 40.800 -0.032 0.000 0.960 32 D HN -0.062 8.152 8.370 -0.050 0.126 0.509 33 I N -4.485 116.065 120.570 -0.034 0.000 2.500 33 I HA -0.118 4.040 4.170 -0.020 0.000 0.252 33 I C 1.159 177.265 176.117 -0.018 0.000 1.142 33 I CA 3.110 64.394 61.300 -0.027 0.000 1.451 33 I CB -0.335 37.644 38.000 -0.034 0.000 1.093 33 I HN 0.244 8.329 8.210 -0.045 0.099 0.430 34 K N -1.478 118.910 120.400 -0.021 0.000 2.116 34 K HA -0.140 4.173 4.320 -0.011 0.000 0.203 34 K C 1.805 178.399 176.600 -0.009 0.000 1.052 34 K CA 2.460 58.738 56.287 -0.014 0.000 0.952 34 K CB -0.533 31.957 32.500 -0.016 0.000 0.729 34 K HN -0.601 7.631 8.250 -0.029 0.000 0.446 35 T N -0.280 114.267 114.554 -0.011 0.000 2.915 35 T HA -0.232 4.315 4.350 -0.005 -0.200 0.269 35 T C 1.006 175.704 174.700 -0.003 0.000 1.071 35 T CA 2.917 65.013 62.100 -0.006 0.000 1.132 35 T CB -0.370 68.494 68.868 -0.007 0.000 0.878 35 T HN -0.533 7.698 8.240 -0.015 0.000 0.479 36 A N -0.393 122.425 122.820 -0.003 0.000 2.081 36 A HA 0.072 4.394 4.320 0.003 0.000 0.214 36 A C 1.651 179.236 177.584 0.003 0.000 1.158 36 A CA 2.190 54.228 52.037 0.002 0.000 0.724 36 A CB -0.233 18.769 19.000 0.004 0.000 0.826 36 A HN -0.571 7.450 8.150 -0.007 0.125 0.463 37 E N -1.862 118.338 120.200 0.000 0.000 2.299 37 E HA -0.273 4.079 4.350 0.004 0.000 0.193 37 E C 1.852 178.453 176.600 0.001 0.000 0.998 37 E CA 1.703 58.104 56.400 0.001 0.000 0.851 37 E CB -0.166 29.534 29.700 -0.001 0.000 0.795 37 E HN -0.310 7.928 8.360 -0.003 0.120 0.492 38 Q N -1.776 118.024 119.800 0.000 0.000 2.096 38 Q HA -0.291 4.049 4.340 0.001 0.000 0.204 38 Q C 1.586 177.587 176.000 0.002 0.000 0.982 38 Q CA 2.691 58.495 55.803 0.001 0.000 0.850 38 Q CB 0.329 29.067 28.738 0.000 0.000 0.901 38 Q HN -0.411 7.823 8.270 -0.001 0.035 0.422 39 Q N -5.272 114.530 119.800 0.003 0.000 2.369 39 Q HA -0.024 4.318 4.340 0.003 0.000 0.254 39 Q C -0.470 175.533 176.000 0.004 0.000 0.858 39 Q CA -0.032 55.773 55.803 0.003 0.000 0.961 39 Q CB 1.862 30.602 28.738 0.003 0.000 1.119 39 Q HN -0.470 7.795 8.270 0.003 0.006 0.538 40 N N -0.434 118.269 118.700 0.005 0.000 2.771 40 N HA -0.381 4.502 4.740 0.009 -0.137 0.249 40 N C -0.839 174.676 175.510 0.008 0.000 1.069 40 N CA 0.891 53.946 53.050 0.008 0.000 0.688 40 N CB -0.981 37.510 38.487 0.007 0.000 0.928 40 N HN 0.121 8.414 8.380 0.005 0.091 0.551 41 A N -1.673 121.152 122.820 0.008 0.000 2.054 41 A HA -0.240 4.084 4.320 0.006 0.000 0.223 41 A C -0.409 177.180 177.584 0.009 0.000 1.169 41 A CA 2.143 54.184 52.037 0.008 0.000 0.655 41 A CB 0.313 19.318 19.000 0.009 0.000 0.812 41 A HN 0.108 8.262 8.150 0.008 0.000 0.462 42 S N -5.969 109.739 115.700 0.012 0.000 2.605 42 S HA 0.091 4.566 4.470 0.009 0.000 0.279 42 S C -0.738 173.873 174.600 0.017 0.000 1.166 42 S CA -0.250 57.957 58.200 0.013 0.000 0.975 42 S CB 1.832 65.040 63.200 0.013 0.000 1.111 42 S HN -0.704 7.577 8.310 0.014 0.038 0.465 43 D N 8.588 128.997 120.400 0.014 0.000 2.116 43 D HA -0.357 4.294 4.640 0.018 0.000 0.193 43 D C 1.651 177.966 176.300 0.026 0.000 0.998 43 D CA 3.972 57.982 54.000 0.017 0.000 0.836 43 D CB 0.284 41.092 40.800 0.012 0.000 0.951 43 D HN 0.533 8.909 8.370 0.010 0.000 0.449 44 A N -3.037 119.795 122.820 0.020 0.000 2.019 44 A HA -0.171 4.166 4.320 0.028 0.000 0.219 44 A C 2.137 179.756 177.584 0.058 0.000 1.164 44 A CA 2.568 54.619 52.037 0.023 0.000 0.644 44 A CB -0.475 18.521 19.000 -0.007 0.000 0.805 44 A HN 0.356 8.513 8.150 0.012 0.000 0.449 45 E N -1.556 118.675 120.200 0.053 0.000 2.076 45 E HA -0.216 4.204 4.350 0.118 0.000 0.190 45 E C 2.204 178.850 176.600 0.076 0.000 0.979 45 E CA 2.794 59.241 56.400 0.077 0.000 0.807 45 E CB 0.087 29.816 29.700 0.047 0.000 0.761 45 E HN -0.667 7.555 8.360 0.034 0.158 0.454 46 V N -1.411 118.532 119.914 0.048 0.000 2.719 46 V HA -0.259 3.876 4.120 0.025 0.000 0.252 46 V C 1.752 177.869 176.094 0.038 0.000 1.065 46 V CA 2.872 65.191 62.300 0.033 0.000 1.086 46 V CB -0.630 31.205 31.823 0.020 0.000 0.700 46 V HN 0.505 8.532 8.190 0.040 0.187 0.467 47 S N -0.743 114.990 115.700 0.056 0.000 2.446 47 S HA -0.216 4.278 4.470 0.040 0.000 0.225 47 S C 1.746 176.404 174.600 0.098 0.000 1.016 47 S CA 2.846 61.081 58.200 0.059 0.000 0.943 47 S CB 0.068 63.299 63.200 0.052 0.000 0.786 47 S HN 0.500 8.716 8.310 0.059 0.129 0.508 48 H N 3.548 122.619 119.070 0.002 0.000 2.482 48 H HA -0.078 4.479 4.556 0.003 0.000 0.286 48 H C 1.591 176.920 175.328 0.002 0.000 1.017 48 H CA 2.723 58.772 56.048 0.002 0.000 1.322 48 H CB 0.602 30.365 29.762 0.001 0.000 1.426 48 H HN -0.515 7.751 8.280 0.183 0.123 0.546 49 M N -2.009 117.557 119.600 -0.057 0.000 2.132 49 M HA -0.267 4.090 4.480 -0.206 0.000 0.263 49 M C 2.317 178.563 176.300 -0.090 0.000 1.065 49 M CA 3.271 58.502 55.300 -0.114 0.000 1.122 49 M CB -0.171 32.401 32.600 -0.046 0.000 1.365 49 M HN -0.535 7.778 8.290 0.038 0.000 0.411 50 K N -1.032 119.344 120.400 -0.041 0.000 2.097 50 K HA -0.375 3.929 4.320 -0.027 0.000 0.206 50 K C 1.771 178.355 176.600 -0.028 0.000 1.049 50 K CA 3.376 59.648 56.287 -0.024 0.000 0.933 50 K CB -0.672 31.826 32.500 -0.002 0.000 0.717 50 K HN -0.578 7.662 8.250 -0.016 0.000 0.442 51 K N -1.994 118.385 120.400 -0.035 0.000 2.160 51 K HA -0.352 3.968 4.320 -0.001 0.000 0.206 51 K C 2.779 179.348 176.600 -0.051 0.000 1.047 51 K CA 2.991 59.261 56.287 -0.027 0.000 0.930 51 K CB -0.322 32.177 32.500 -0.003 0.000 0.720 51 K HN -0.615 7.513 8.250 -0.033 0.102 0.450 52 Q N -2.738 117.004 119.800 -0.096 0.000 2.331 52 Q HA -0.140 4.160 4.340 -0.067 0.000 0.203 52 Q C 1.740 177.724 176.000 -0.026 0.000 0.944 52 Q CA 2.157 57.913 55.803 -0.079 0.000 0.892 52 Q CB 0.003 28.668 28.738 -0.122 0.000 0.983 52 Q HN -0.485 7.564 8.270 -0.132 0.143 0.482 53 K N 2.261 122.650 120.400 -0.018 0.000 1.973 53 K HA -0.275 4.064 4.320 0.030 0.000 0.212 53 K C 2.108 178.742 176.600 0.057 0.000 1.047 53 K CA 3.162 59.462 56.287 0.021 0.000 0.937 53 K CB -0.390 32.112 32.500 0.003 0.000 0.721 53 K HN 0.039 8.067 8.250 -0.035 0.201 0.440 54 L N -2.426 118.814 121.223 0.029 0.000 2.261 54 L HA -0.270 4.091 4.340 0.035 0.000 0.216 54 L C 1.964 178.838 176.870 0.008 0.000 1.114 54 L CA 2.978 57.834 54.840 0.026 0.000 0.777 54 L CB -0.091 41.982 42.059 0.024 0.000 0.910 54 L HN -0.522 7.718 8.230 0.016 0.000 0.440 55 K N -1.185 119.215 120.400 0.001 0.000 2.044 55 K HA -0.174 4.334 4.320 -0.017 -0.198 0.204 55 K C 2.292 178.875 176.600 -0.027 0.000 1.049 55 K CA 2.836 59.114 56.287 -0.014 0.000 0.945 55 K CB 0.030 32.520 32.500 -0.018 0.000 0.724 55 K HN -0.684 7.427 8.250 0.002 0.140 0.440 56 L N -2.729 118.496 121.223 0.003 0.000 2.551 56 L HA -0.137 4.181 4.340 -0.038 0.000 0.228 56 L C 1.676 178.466 176.870 -0.134 0.000 1.153 56 L CA 1.340 56.186 54.840 0.011 0.000 0.851 56 L CB -0.755 41.378 42.059 0.124 0.000 0.959 56 L HN 0.536 8.652 8.230 0.023 0.127 0.451 57 K N 0.323 120.647 120.400 -0.126 0.000 2.166 57 K HA -0.123 3.678 4.320 -0.866 0.000 0.201 57 K C 1.191 177.659 176.600 -0.220 0.000 1.052 57 K CA 2.117 58.215 56.287 -0.314 0.000 0.969 57 K CB -0.437 32.029 32.500 -0.057 0.000 0.761 57 K HN 0.019 8.143 8.250 -0.024 0.112 0.459 58 D N -0.230 120.106 120.400 -0.105 0.000 2.158 58 D HA -0.318 4.310 4.640 -0.020 0.000 0.197 58 D C 2.249 178.482 176.300 -0.111 0.000 0.995 58 D CA 3.639 57.598 54.000 -0.069 0.000 0.846 58 D CB -0.474 40.295 40.800 -0.052 0.000 0.941 58 D HN -0.313 7.914 8.370 -0.078 0.097 0.456 59 E N -1.812 118.296 120.200 -0.155 0.000 2.106 59 E HA -0.287 3.984 4.350 -0.133 0.000 0.192 59 E C 2.246 178.726 176.600 -0.199 0.000 0.984 59 E CA 2.934 59.236 56.400 -0.164 0.000 0.806 59 E CB -0.511 29.095 29.700 -0.158 0.000 0.750 59 E HN -0.683 7.564 8.360 -0.163 0.015 0.458 60 I N -0.139 120.246 120.570 -0.309 0.000 2.406 60 I HA -0.254 3.771 4.170 -0.242 0.000 0.249 60 I C 2.177 178.202 176.117 -0.154 0.000 1.122 60 I CA 2.110 63.213 61.300 -0.327 0.000 1.431 60 I CB -0.893 36.691 38.000 -0.694 0.000 1.087 60 I HN -0.966 6.910 8.210 -0.393 0.098 0.424 61 H N 1.166 120.076 119.070 -0.267 0.000 2.403 61 H HA -0.198 4.205 4.556 -0.254 0.000 0.298 61 H C 2.365 177.583 175.328 -0.183 0.000 1.059 61 H CA 1.852 57.760 56.048 -0.233 0.000 1.363 61 H CB 0.299 29.930 29.762 -0.218 0.000 1.410 61 H HN 0.819 8.912 8.280 -0.115 0.117 0.528 62 S N 0.151 115.783 115.700 -0.112 0.000 2.399 62 S HA -0.306 4.037 4.470 -0.212 0.000 0.231 62 S C 1.871 176.416 174.600 -0.093 0.000 1.022 62 S CA 3.642 61.754 58.200 -0.146 0.000 0.983 62 S CB -0.135 62.994 63.200 -0.118 0.000 0.803 62 S HN 0.472 8.603 8.310 -0.088 0.126 0.480 63 M N 1.868 121.430 119.600 -0.064 0.000 2.108 63 M HA -0.254 4.392 4.480 -0.010 -0.172 0.261 63 M C 1.887 178.224 176.300 0.062 0.000 1.066 63 M CA 2.707 58.005 55.300 -0.003 0.000 1.107 63 M CB -0.307 32.298 32.600 0.009 0.000 1.356 63 M HN -0.683 7.448 8.290 -0.081 0.110 0.406 64 I N -1.401 119.180 120.570 0.019 0.000 2.226 64 I HA -0.484 3.732 4.170 0.077 0.000 0.245 64 I C 2.033 178.173 176.117 0.038 0.000 1.100 64 I CA 4.198 65.516 61.300 0.031 0.000 1.374 64 I CB -0.624 37.357 38.000 -0.032 0.000 1.057 64 I HN -0.278 7.921 8.210 -0.009 0.006 0.413 65 I N -0.749 119.789 120.570 -0.053 0.000 2.163 65 I HA -0.533 3.600 4.170 -0.062 0.000 0.243 65 I C 2.159 178.271 176.117 -0.007 0.000 1.085 65 I CA 2.735 63.997 61.300 -0.064 0.000 1.347 65 I CB -1.833 36.092 38.000 -0.126 0.000 1.044 65 I HN -0.713 7.341 8.210 -0.103 0.094 0.408 66 E N -2.382 117.823 120.200 0.008 0.000 2.358 66 E HA -0.296 4.048 4.350 -0.009 0.000 0.195 66 E C 2.477 179.099 176.600 0.036 0.000 1.010 66 E CA 2.189 58.595 56.400 0.011 0.000 0.856 66 E CB -0.323 29.378 29.700 0.001 0.000 0.795 66 E HN -0.424 7.935 8.360 -0.001 0.000 0.504 67 Y N 0.811 121.097 120.300 -0.023 0.000 2.314 67 Y HA -0.242 4.308 4.550 -0.001 0.000 0.294 67 Y C 1.297 177.191 175.900 -0.009 0.000 1.119 67 Y CA 3.531 61.626 58.100 -0.008 0.000 1.179 67 Y CB 0.592 39.051 38.460 -0.001 0.000 1.025 67 Y HN -0.295 7.903 8.280 0.186 0.194 0.541 68 R N -1.737 118.872 120.500 0.182 0.000 2.193 68 R HA -0.144 4.288 4.340 0.153 0.000 0.213 68 R C 2.081 178.405 176.300 0.040 0.000 1.055 68 R CA 2.207 58.373 56.100 0.111 0.000 0.995 68 R CB -0.857 29.486 30.300 0.072 0.000 0.893 68 R HN 0.606 8.868 8.270 0.156 0.101 0.459 69 E N -1.109 119.099 120.200 0.014 0.000 2.318 69 E HA -0.099 4.248 4.350 -0.006 0.000 0.193 69 E C 1.199 177.780 176.600 -0.032 0.000 0.998 69 E CA 2.267 58.661 56.400 -0.010 0.000 0.859 69 E CB 0.181 29.872 29.700 -0.015 0.000 0.812 69 E HN -0.384 7.959 8.360 0.023 0.031 0.492 70 K N -1.630 118.733 120.400 -0.063 0.000 2.202 70 K HA -0.077 4.197 4.320 -0.076 0.000 0.201 70 K C 1.619 178.152 176.600 -0.112 0.000 1.051 70 K CA 2.761 58.985 56.287 -0.105 0.000 0.977 70 K CB -0.264 32.133 32.500 -0.172 0.000 0.792 70 K HN -0.625 7.453 8.250 -0.058 0.138 0.469 71 Q N 0.170 119.904 119.800 -0.109 0.000 2.230 71 Q HA -0.187 4.098 4.340 -0.092 0.000 0.202 71 Q C 2.363 178.353 176.000 -0.017 0.000 0.963 71 Q CA 3.093 58.859 55.803 -0.061 0.000 0.866 71 Q CB -0.018 28.733 28.738 0.023 0.000 0.931 71 Q HN 0.097 8.308 8.270 -0.098 0.000 0.452 72 K N -1.386 119.009 120.400 -0.009 0.000 2.323 72 K HA -0.092 4.230 4.320 0.002 0.000 0.197 72 K C 0.915 177.507 176.600 -0.012 0.000 1.043 72 K CA 1.934 58.219 56.287 -0.003 0.000 0.997 72 K CB 0.002 32.504 32.500 0.004 0.000 0.807 72 K HN -0.535 7.686 8.250 -0.011 0.022 0.497 73 S N -1.796 113.890 115.700 -0.023 0.000 2.456 73 S HA -0.077 4.383 4.470 -0.017 0.000 0.224 73 S C 1.085 175.668 174.600 -0.028 0.000 1.035 73 S CA 2.415 60.600 58.200 -0.024 0.000 0.940 73 S CB 0.516 63.700 63.200 -0.027 0.000 0.799 73 S HN -0.584 7.608 8.310 -0.030 0.100 0.508 74 E N -0.434 119.742 120.200 -0.039 0.000 2.102 74 E HA -0.121 4.209 4.350 -0.034 0.000 0.190 74 E C 1.547 178.129 176.600 -0.030 0.000 0.971 74 E CA 2.097 58.473 56.400 -0.041 0.000 0.821 74 E CB 0.462 30.124 29.700 -0.063 0.000 0.777 74 E HN 0.300 8.494 8.360 -0.048 0.137 0.460 75 R N -3.288 117.196 120.500 -0.026 0.000 2.156 75 R HA 0.067 4.399 4.340 -0.013 0.000 0.207 75 R C 0.137 176.432 176.300 -0.007 0.000 1.040 75 R CA 0.029 56.121 56.100 -0.013 0.000 1.013 75 R CB 0.759 31.056 30.300 -0.005 0.000 0.931 75 R HN -0.193 7.927 8.270 -0.031 0.131 0.465 76 A N 0.000 122.816 122.820 -0.007 0.000 2.254 76 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 76 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 76 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 76 A HN 0.000 8.040 8.150 -0.011 0.104 0.486