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 2k05_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPVSLSYRcP cRFFESHVAR ANVKHLKILN TPNcACQIVA RLKNNNRQVc DATA SEQUENCE IDPKLKWIQE YLEKCLNK 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 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 1 K C 0.000 176.597 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 2 P HA 0.223 4.639 4.420 -0.007 0.000 0.276 2 P C -1.028 176.265 177.300 -0.012 0.000 1.252 2 P CA -0.855 62.241 63.100 -0.007 0.000 0.802 2 P CB 0.601 32.297 31.700 -0.006 0.000 1.035 3 V N -1.281 118.625 119.914 -0.014 0.000 2.222 3 V HA 0.147 4.253 4.120 -0.023 0.000 0.253 3 V C -0.856 175.222 176.094 -0.026 0.000 1.210 3 V CA -0.320 61.967 62.300 -0.022 0.000 1.079 3 V CB -0.948 30.860 31.823 -0.025 0.000 1.265 3 V HN -0.044 8.139 8.190 -0.012 0.000 0.494 4 S N 6.014 121.699 115.700 -0.025 0.000 2.494 4 S HA 0.096 4.552 4.470 -0.022 0.000 0.312 4 S C -0.524 174.049 174.600 -0.044 0.000 1.121 4 S CA 0.361 58.545 58.200 -0.026 0.000 1.068 4 S CB -0.441 62.749 63.200 -0.016 0.000 1.141 4 S HN -0.142 8.122 8.310 -0.021 0.033 0.527 5 L N 5.191 126.377 121.223 -0.063 0.000 2.334 5 L HA 0.277 4.548 4.340 -0.116 0.000 0.275 5 L C -0.265 176.523 176.870 -0.136 0.000 1.036 5 L CA -0.038 54.731 54.840 -0.119 0.000 0.807 5 L CB 1.066 43.031 42.059 -0.157 0.000 1.231 5 L HN 0.052 8.252 8.230 -0.050 0.000 0.438 6 S N 0.599 116.183 115.700 -0.192 0.000 2.651 6 S HA 0.175 4.599 4.470 -0.077 0.000 0.279 6 S C -1.229 173.193 174.600 -0.296 0.000 1.148 6 S CA -0.696 57.416 58.200 -0.146 0.000 0.837 6 S CB 1.661 64.841 63.200 -0.033 0.000 1.138 6 S HN -0.053 8.136 8.310 -0.201 0.000 0.478 7 Y N 1.264 121.563 120.300 -0.001 0.000 2.504 7 Y HA 0.168 4.716 4.550 -0.002 0.000 0.339 7 Y C -0.620 175.278 175.900 -0.003 0.000 0.974 7 Y CA -0.175 57.923 58.100 -0.003 0.000 1.232 7 Y CB 0.387 38.845 38.460 -0.004 0.000 1.108 7 Y HN 0.276 8.690 8.280 0.223 0.000 0.509 8 R N 2.442 122.979 120.500 0.063 0.000 2.808 8 R HA 0.324 4.696 4.340 0.053 0.000 0.272 8 R C -2.114 174.205 176.300 0.032 0.000 0.995 8 R CA -1.791 54.333 56.100 0.041 0.000 0.917 8 R CB 4.350 34.656 30.300 0.011 0.000 1.217 8 R HN -0.120 8.155 8.270 0.008 0.000 0.471 9 c N 1.628 120.243 118.600 0.026 0.000 2.319 9 c HA 0.364 4.947 4.570 0.022 0.000 0.335 9 c C -0.276 173.826 174.090 0.019 0.000 1.274 9 c CA -2.405 53.936 56.329 0.021 0.000 1.806 9 c CB -0.496 42.024 42.510 0.017 0.000 2.329 9 c HN 0.409 8.654 8.230 0.024 0.000 0.524 10 P HA -0.164 4.269 4.420 0.021 0.000 0.211 10 P C -1.064 176.259 177.300 0.038 0.000 1.181 10 P CA 0.731 63.847 63.100 0.026 0.000 0.929 10 P CB 0.523 32.240 31.700 0.028 0.000 0.789 11 c N -3.683 114.946 118.600 0.050 0.000 2.345 11 c HA 0.061 4.678 4.570 0.077 0.000 0.370 11 c C 0.359 174.480 174.090 0.051 0.000 1.209 11 c CA -1.118 55.255 56.329 0.072 0.000 2.133 11 c CB 1.429 43.998 42.510 0.098 0.000 2.293 11 c HN -0.330 8.042 8.230 0.047 -0.114 0.544 12 R N 1.696 122.224 120.500 0.046 0.000 2.257 12 R HA 0.108 4.388 4.340 -0.100 0.000 0.195 12 R C -0.562 175.564 176.300 -0.289 0.000 0.921 12 R CA -0.006 56.014 56.100 -0.134 0.000 1.069 12 R CB 0.592 30.766 30.300 -0.210 0.000 1.115 12 R HN 0.365 8.714 8.270 0.132 0.000 0.571 13 F N -0.710 119.231 119.950 -0.015 0.000 2.497 13 F HA 0.177 4.551 4.527 -0.256 0.000 0.331 13 F C -0.893 174.889 175.800 -0.029 0.000 1.060 13 F CA -1.230 56.690 58.000 -0.134 0.000 0.989 13 F CB 2.030 40.936 39.000 -0.158 0.000 1.245 13 F HN -0.817 7.647 8.300 0.272 0.000 0.486 14 F N -2.706 117.355 119.950 0.184 0.000 2.565 14 F HA 0.217 4.904 4.527 0.072 -0.118 0.313 14 F C -1.902 173.946 175.800 0.079 0.000 1.091 14 F CA -1.929 56.122 58.000 0.084 0.000 0.915 14 F CB 2.509 41.520 39.000 0.018 0.000 1.208 14 F HN -0.103 7.814 8.300 -0.639 0.000 0.453 15 E N 1.657 121.999 120.200 0.236 0.000 2.146 15 E HA 0.248 4.680 4.350 0.137 0.000 0.282 15 E C -0.503 176.202 176.600 0.175 0.000 0.989 15 E CA -2.006 54.495 56.400 0.167 0.000 0.799 15 E CB 1.407 31.180 29.700 0.122 0.000 1.088 15 E HN 0.483 8.842 8.360 0.215 0.130 0.397 16 S N 6.320 122.141 115.700 0.201 0.000 2.540 16 S HA 0.126 4.611 4.470 0.025 0.000 0.218 16 S C -0.599 174.034 174.600 0.056 0.000 0.977 16 S CA -0.326 57.951 58.200 0.128 0.000 0.918 16 S CB 0.450 63.777 63.200 0.212 0.000 0.806 16 S HN 0.774 9.212 8.310 0.213 0.000 0.496 17 H N 0.427 119.564 119.070 0.112 0.000 2.511 17 H HA 0.152 4.820 4.556 0.185 0.000 0.228 17 H C -1.782 173.652 175.328 0.176 0.000 1.424 17 H CA -0.683 55.453 56.048 0.146 0.000 1.321 17 H CB 0.701 30.526 29.762 0.105 0.000 1.720 17 H HN 0.174 8.992 8.280 0.258 -0.384 0.512 18 V N 1.570 121.676 119.914 0.321 0.000 2.716 18 V HA 0.173 4.422 4.120 0.214 0.000 0.304 18 V C -1.352 174.943 176.094 0.335 0.000 1.053 18 V CA -1.822 60.661 62.300 0.304 0.000 0.984 18 V CB 2.899 34.903 31.823 0.302 0.000 1.021 18 V HN -0.027 8.352 8.190 0.316 0.000 0.467 19 A N 7.642 130.542 122.820 0.134 0.000 2.354 19 A HA 0.283 4.587 4.320 -0.026 0.000 0.281 19 A C 0.349 177.776 177.584 -0.262 0.000 1.174 19 A CA 0.026 52.044 52.037 -0.032 0.000 0.828 19 A CB 0.299 19.281 19.000 -0.029 0.000 1.099 19 A HN 0.431 8.647 8.150 0.111 0.000 0.516 20 R N 6.129 126.206 120.500 -0.705 0.000 2.152 20 R HA -0.275 3.046 4.340 -1.698 0.000 0.232 20 R C 0.055 176.023 176.300 -0.552 0.000 1.117 20 R CA 2.337 57.696 56.100 -1.235 0.000 0.981 20 R CB -0.647 28.671 30.300 -1.636 0.000 0.870 20 R HN 0.730 8.613 8.270 -0.644 0.000 0.451 21 A N -5.518 117.106 122.820 -0.326 0.000 2.123 21 A HA -0.112 4.102 4.320 -0.177 0.000 0.214 21 A C -0.414 177.095 177.584 -0.125 0.000 1.152 21 A CA 1.405 53.332 52.037 -0.183 0.000 0.728 21 A CB 0.149 19.072 19.000 -0.127 0.000 0.814 21 A HN -0.144 7.793 8.150 -0.309 0.027 0.464 22 N N -3.255 115.372 118.700 -0.123 0.000 2.325 22 N HA 0.061 4.769 4.740 -0.053 0.000 0.182 22 N C -0.649 174.828 175.510 -0.055 0.000 1.088 22 N CA 0.298 53.309 53.050 -0.065 0.000 0.879 22 N CB 1.092 39.557 38.487 -0.037 0.000 0.983 22 N HN -0.454 7.635 8.380 -0.165 0.192 0.471 23 V N -4.997 114.869 119.914 -0.080 0.000 2.716 23 V HA 0.223 4.322 4.120 -0.034 0.000 0.304 23 V C -1.034 175.039 176.094 -0.036 0.000 1.053 23 V CA -1.429 60.844 62.300 -0.044 0.000 0.984 23 V CB 1.142 32.970 31.823 0.007 0.000 1.021 23 V HN -0.830 7.226 8.190 -0.144 0.048 0.467 24 K N 1.866 122.246 120.400 -0.032 0.000 2.240 24 K HA 0.081 4.417 4.320 0.027 0.000 0.202 24 K C 0.418 177.092 176.600 0.123 0.000 1.053 24 K CA 1.087 57.387 56.287 0.021 0.000 0.973 24 K CB 1.429 33.937 32.500 0.013 0.000 0.924 24 K HN 0.365 8.569 8.250 -0.077 0.000 0.477 25 H N -4.665 114.452 119.070 0.078 0.000 2.960 25 H HA 0.290 4.932 4.556 0.142 0.000 0.323 25 H C -2.609 172.765 175.328 0.076 0.000 1.326 25 H CA -1.219 54.888 56.048 0.097 0.000 1.124 25 H CB 1.934 31.743 29.762 0.078 0.000 1.853 25 H HN -0.742 7.437 8.280 -0.169 0.000 0.536 26 L N -1.406 120.008 121.223 0.318 0.000 2.342 26 L HA 0.441 4.974 4.340 0.113 -0.124 0.271 26 L C -0.502 176.503 176.870 0.225 0.000 1.008 26 L CA -0.924 54.012 54.840 0.161 0.000 0.818 26 L CB 1.984 44.003 42.059 -0.067 0.000 1.296 26 L HN 0.281 8.709 8.230 0.331 0.000 0.427 27 K N 3.791 124.282 120.400 0.151 0.000 2.394 27 K HA 0.381 4.757 4.320 0.093 0.000 0.260 27 K C -1.936 174.687 176.600 0.039 0.000 0.967 27 K CA -1.262 55.089 56.287 0.106 0.000 0.855 27 K CB 1.874 34.450 32.500 0.127 0.000 1.101 27 K HN 0.865 9.176 8.250 0.101 0.000 0.433 28 I N 6.253 126.835 120.570 0.020 0.000 2.406 28 I HA 0.766 5.157 4.170 -0.012 -0.228 0.290 28 I C -0.629 175.489 176.117 0.002 0.000 0.999 28 I CA -1.292 60.007 61.300 -0.002 0.000 1.124 28 I CB 1.725 39.718 38.000 -0.012 0.000 1.289 28 I HN 0.262 8.486 8.210 0.024 0.000 0.441 29 L N 7.205 128.427 121.223 -0.002 0.000 2.401 29 L HA 0.421 4.762 4.340 0.002 0.000 0.266 29 L C -1.880 174.989 176.870 -0.003 0.000 0.991 29 L CA -1.059 53.782 54.840 0.001 0.000 0.818 29 L CB 3.941 46.003 42.059 0.006 0.000 1.321 29 L HN 0.977 9.092 8.230 -0.006 0.112 0.413 30 N N 1.751 120.452 118.700 0.001 0.000 2.439 30 N HA 0.156 4.893 4.740 -0.005 0.000 0.249 30 N C -0.929 174.591 175.510 0.016 0.000 1.003 30 N CA -0.213 52.838 53.050 0.003 0.000 0.942 30 N CB 1.260 39.749 38.487 0.004 0.000 1.115 30 N HN 0.269 8.651 8.380 0.004 0.000 0.505 31 T N 2.041 116.604 114.554 0.015 0.000 2.922 31 T HA 0.358 4.732 4.350 0.040 0.000 0.285 31 T C -1.453 173.273 174.700 0.043 0.000 1.005 31 T CA -3.121 58.998 62.100 0.031 0.000 1.061 31 T CB 0.515 69.396 68.868 0.021 0.000 1.007 31 T HN 0.064 8.307 8.240 0.004 0.000 0.502 32 P HA -0.022 4.434 4.420 0.060 0.000 0.214 32 P C -0.134 177.183 177.300 0.028 0.000 1.162 32 P CA 1.804 64.948 63.100 0.074 0.000 0.874 32 P CB 0.576 32.367 31.700 0.152 0.000 0.784 33 N N -2.996 115.721 118.700 0.029 0.000 2.270 33 N HA 0.010 4.749 4.740 -0.001 0.000 0.198 33 N C -1.092 174.419 175.510 0.002 0.000 1.117 33 N CA -0.424 52.631 53.050 0.008 0.000 0.845 33 N CB 0.487 38.979 38.487 0.009 0.000 0.980 33 N HN 0.194 8.601 8.380 0.046 0.000 0.486 34 c N -1.814 116.788 118.600 0.004 0.000 2.563 34 c HA 0.205 4.770 4.570 -0.008 0.000 0.314 34 c C 0.594 174.672 174.090 -0.020 0.000 1.199 34 c CA -1.479 54.847 56.329 -0.005 0.000 1.564 34 c CB 2.435 44.948 42.510 0.005 0.000 2.173 34 c HN -0.461 7.699 8.230 0.012 0.077 0.485 35 A N 2.872 125.665 122.820 -0.044 0.000 1.829 35 A HA -0.194 4.098 4.320 -0.046 0.000 0.216 35 A C -0.408 177.141 177.584 -0.058 0.000 1.207 35 A CA 2.651 54.653 52.037 -0.060 0.000 0.622 35 A CB -0.161 18.781 19.000 -0.096 0.000 0.846 35 A HN 0.354 8.474 8.150 -0.051 0.000 0.447 36 C N -0.709 118.544 119.300 -0.079 0.000 2.686 36 C HA 0.125 4.557 4.460 -0.048 0.000 0.318 36 C C -2.028 172.919 174.990 -0.071 0.000 1.160 36 C CA -0.413 58.562 59.018 -0.071 0.000 1.396 36 C CB 1.931 29.616 27.740 -0.091 0.000 1.924 36 C HN -0.413 7.754 8.230 -0.105 0.000 0.471 37 Q N 6.568 126.342 119.800 -0.043 0.000 2.341 37 Q HA 0.338 4.665 4.340 -0.023 0.000 0.268 37 Q C -1.867 174.118 176.000 -0.025 0.000 1.013 37 Q CA -1.042 54.747 55.803 -0.023 0.000 0.798 37 Q CB 2.423 31.161 28.738 0.001 0.000 1.253 37 Q HN 0.522 8.772 8.270 -0.034 0.000 0.457 38 I N 7.728 128.279 120.570 -0.033 0.000 2.465 38 I HA 0.913 5.316 4.170 -0.028 -0.250 0.291 38 I C -1.542 174.571 176.117 -0.006 0.000 1.014 38 I CA -1.362 59.914 61.300 -0.041 0.000 1.093 38 I CB 3.087 41.020 38.000 -0.112 0.000 1.267 38 I HN 0.122 8.315 8.210 -0.029 0.000 0.431 39 V N 6.744 126.666 119.914 0.014 0.000 2.876 39 V HA 0.352 4.648 4.120 0.036 -0.154 0.312 39 V C -2.408 173.703 176.094 0.028 0.000 1.085 39 V CA -1.488 60.831 62.300 0.032 0.000 0.945 39 V CB 4.200 36.049 31.823 0.044 0.000 1.017 39 V HN 0.871 8.965 8.190 0.017 0.107 0.428 40 A N 3.706 126.536 122.820 0.016 0.000 2.449 40 A HA 0.807 5.197 4.320 -0.055 -0.103 0.302 40 A C -2.260 175.276 177.584 -0.079 0.000 1.048 40 A CA -1.799 50.223 52.037 -0.024 0.000 0.708 40 A CB 3.791 22.823 19.000 0.052 0.000 1.274 40 A HN 1.209 9.375 8.150 0.027 0.000 0.410 41 R N 2.060 122.422 120.500 -0.229 0.000 2.229 41 R HA 0.317 4.597 4.340 -0.101 0.000 0.328 41 R C -0.611 175.601 176.300 -0.146 0.000 1.009 41 R CA -1.328 54.655 56.100 -0.195 0.000 0.864 41 R CB 1.381 31.526 30.300 -0.259 0.000 1.085 41 R HN -0.108 7.912 8.270 -0.416 0.000 0.453 42 L N 4.268 125.450 121.223 -0.068 0.000 2.476 42 L HA 0.093 4.540 4.340 -0.038 -0.130 0.255 42 L C 0.561 177.407 176.870 -0.041 0.000 1.218 42 L CA -0.023 54.792 54.840 -0.041 0.000 0.819 42 L CB 0.602 42.650 42.059 -0.017 0.000 1.119 42 L HN 0.129 8.328 8.230 -0.051 0.000 0.485 43 K N 1.907 122.290 120.400 -0.029 0.000 2.361 43 K HA -0.315 3.995 4.320 -0.017 0.000 0.283 43 K C -0.707 175.885 176.600 -0.013 0.000 1.078 43 K CA 1.352 57.628 56.287 -0.019 0.000 1.041 43 K CB -0.795 31.695 32.500 -0.018 0.000 0.932 43 K HN 0.162 8.395 8.250 -0.029 0.000 0.462 44 N N -0.786 117.908 118.700 -0.010 0.000 6.320 44 N HA -0.332 4.406 4.740 -0.002 0.000 0.402 44 N C -1.031 174.474 175.510 -0.008 0.000 1.032 44 N CA 0.683 53.730 53.050 -0.006 0.000 2.000 44 N CB -0.048 38.437 38.487 -0.004 0.000 0.715 44 N HN 0.155 8.530 8.380 -0.009 0.000 0.530 45 N N 1.808 120.505 118.700 -0.005 0.000 2.739 45 N HA -0.050 4.685 4.740 -0.007 0.000 0.266 45 N C -0.706 174.801 175.510 -0.006 0.000 1.168 45 N CA 0.022 53.069 53.050 -0.005 0.000 1.055 45 N CB -0.170 38.316 38.487 -0.002 0.000 1.393 45 N HN 0.279 8.658 8.380 -0.002 0.000 0.514 46 N N 5.141 123.837 118.700 -0.007 0.000 2.278 46 N HA 0.044 4.780 4.740 -0.006 0.000 0.181 46 N C -0.992 174.514 175.510 -0.007 0.000 1.023 46 N CA 1.314 54.360 53.050 -0.006 0.000 0.862 46 N CB 0.781 39.265 38.487 -0.006 0.000 1.003 46 N HN 0.217 8.539 8.380 -0.009 0.052 0.431 47 R N -4.740 115.756 120.500 -0.007 0.000 3.343 47 R HA 0.082 4.419 4.340 -0.005 0.000 0.282 47 R C -2.862 173.434 176.300 -0.005 0.000 0.974 47 R CA -0.463 55.633 56.100 -0.006 0.000 0.857 47 R CB 0.067 30.362 30.300 -0.007 0.000 1.322 47 R HN -0.390 7.876 8.270 -0.008 0.000 0.537 48 Q N 0.737 120.535 119.800 -0.003 0.000 2.241 48 Q HA 0.362 4.695 4.340 -0.011 0.000 0.254 48 Q C -1.550 174.457 176.000 0.011 0.000 0.917 48 Q CA -0.912 54.889 55.803 -0.004 0.000 0.919 48 Q CB 0.802 29.535 28.738 -0.008 0.000 1.237 48 Q HN 0.005 8.275 8.270 -0.000 0.000 0.434 49 V N -3.533 116.393 119.914 0.020 0.000 2.881 49 V HA 0.541 4.681 4.120 0.033 0.000 0.316 49 V C -1.491 174.635 176.094 0.054 0.000 1.070 49 V CA -2.518 59.805 62.300 0.038 0.000 0.976 49 V CB 3.190 35.042 31.823 0.048 0.000 1.038 49 V HN 0.316 8.515 8.190 0.014 0.000 0.446 50 c N 1.511 120.155 118.600 0.074 0.000 2.341 50 c HA 0.172 4.785 4.570 0.071 0.000 0.338 50 c C -0.370 173.785 174.090 0.108 0.000 1.257 50 c CA -0.932 55.453 56.329 0.092 0.000 1.883 50 c CB -0.209 42.378 42.510 0.128 0.000 2.334 50 c HN 0.483 8.758 8.230 0.075 0.000 0.524 51 I N 1.959 122.572 120.570 0.073 0.000 2.525 51 I HA 0.282 4.614 4.170 0.062 -0.126 0.301 51 I C -1.084 175.048 176.117 0.026 0.000 0.992 51 I CA -2.638 58.678 61.300 0.027 0.000 1.162 51 I CB 1.704 39.654 38.000 -0.083 0.000 1.332 51 I HN 1.061 9.177 8.210 0.050 0.124 0.458 52 D N 3.308 123.710 120.400 0.004 0.000 2.312 52 D HA 0.298 4.838 4.640 -0.168 0.000 0.252 52 D C -0.186 175.957 176.300 -0.263 0.000 1.150 52 D CA -2.830 51.108 54.000 -0.103 0.000 0.870 52 D CB 1.789 42.602 40.800 0.023 0.000 1.153 52 D HN 0.285 8.568 8.370 -0.001 0.087 0.457 53 P HA -0.106 4.156 4.420 -0.263 0.000 0.223 53 P C -0.772 176.373 177.300 -0.259 0.000 1.151 53 P CA 1.188 64.128 63.100 -0.267 0.000 0.787 53 P CB 0.360 31.920 31.700 -0.232 0.000 0.788 54 K N -5.121 115.114 120.400 -0.276 0.000 2.444 54 K HA -0.070 4.143 4.320 -0.178 0.000 0.193 54 K C -0.023 176.460 176.600 -0.195 0.000 1.024 54 K CA -0.592 55.568 56.287 -0.212 0.000 1.077 54 K CB -0.219 32.156 32.500 -0.208 0.000 0.833 54 K HN -0.589 7.662 8.250 -0.342 -0.206 0.517 55 L N 0.462 121.525 121.223 -0.266 0.000 2.453 55 L HA -0.137 4.054 4.340 -0.249 0.000 0.272 55 L C 0.790 177.471 176.870 -0.315 0.000 1.182 55 L CA 0.041 54.684 54.840 -0.327 0.000 0.858 55 L CB 1.087 42.835 42.059 -0.519 0.000 1.120 55 L HN -0.571 7.287 8.230 -0.302 0.190 0.474 56 K N 6.211 126.477 120.400 -0.223 0.000 2.015 56 K HA -0.452 3.828 4.320 -0.067 0.000 0.216 56 K C 1.512 178.098 176.600 -0.023 0.000 1.052 56 K CA 4.173 60.405 56.287 -0.092 0.000 0.937 56 K CB -0.053 32.430 32.500 -0.028 0.000 0.719 56 K HN 0.858 8.963 8.250 -0.241 0.000 0.446 57 W N -4.417 116.868 121.300 -0.025 0.000 2.425 57 W HA -0.090 4.746 4.660 0.039 -0.152 0.277 57 W C 1.655 178.222 176.519 0.081 0.000 1.231 57 W CA 1.288 58.653 57.345 0.034 0.000 1.248 57 W CB -1.277 28.210 29.460 0.046 0.000 1.117 57 W HN -0.028 8.138 8.180 -0.023 0.000 0.568 58 I N 2.257 122.515 120.570 -0.520 0.000 2.226 58 I HA -0.492 3.441 4.170 -0.395 0.000 0.245 58 I C 2.295 178.355 176.117 -0.095 0.000 1.100 58 I CA 2.371 63.403 61.300 -0.447 0.000 1.374 58 I CB -1.450 36.168 38.000 -0.636 0.000 1.057 58 I HN -0.509 7.083 8.210 -0.863 0.099 0.413 59 Q N -0.641 119.106 119.800 -0.090 0.000 2.030 59 Q HA -0.379 3.938 4.340 -0.038 0.000 0.204 59 Q C 3.023 179.057 176.000 0.056 0.000 0.986 59 Q CA 3.354 59.145 55.803 -0.021 0.000 0.843 59 Q CB -0.735 27.985 28.738 -0.030 0.000 0.904 59 Q HN 0.100 8.185 8.270 -0.157 0.091 0.420 60 E N -0.662 119.600 120.200 0.104 0.000 2.106 60 E HA -0.297 4.102 4.350 0.081 0.000 0.192 60 E C 2.495 179.195 176.600 0.166 0.000 0.984 60 E CA 2.597 59.073 56.400 0.126 0.000 0.806 60 E CB -0.225 29.564 29.700 0.148 0.000 0.750 60 E HN -0.466 7.888 8.360 0.103 0.068 0.458 61 Y N 1.284 121.655 120.300 0.118 0.000 2.114 61 Y HA -0.422 4.222 4.550 0.157 0.000 0.284 61 Y C 1.850 177.793 175.900 0.072 0.000 1.143 61 Y CA 3.830 62.016 58.100 0.143 0.000 1.135 61 Y CB 0.166 38.763 38.460 0.228 0.000 0.980 61 Y HN 0.108 8.393 8.280 0.363 0.213 0.499 62 L N -2.887 118.522 121.223 0.310 0.000 2.027 62 L HA -0.496 3.985 4.340 0.235 0.000 0.206 62 L C 2.202 179.128 176.870 0.094 0.000 1.074 62 L CA 2.934 57.883 54.840 0.181 0.000 0.745 62 L CB -0.423 41.689 42.059 0.089 0.000 0.898 62 L HN 0.182 8.576 8.230 0.273 0.000 0.433 63 E N -0.986 119.256 120.200 0.070 0.000 2.070 63 E HA -0.340 4.028 4.350 0.029 0.000 0.197 63 E C 2.840 179.456 176.600 0.026 0.000 1.004 63 E CA 3.237 59.660 56.400 0.039 0.000 0.805 63 E CB -0.087 29.634 29.700 0.035 0.000 0.744 63 E HN -0.175 8.233 8.360 0.080 0.000 0.451 64 K N -1.985 118.427 120.400 0.020 0.000 2.103 64 K HA -0.114 4.204 4.320 -0.003 0.000 0.204 64 K C 2.317 178.905 176.600 -0.019 0.000 1.052 64 K CA 2.375 58.657 56.287 -0.009 0.000 0.945 64 K CB -0.710 31.772 32.500 -0.030 0.000 0.722 64 K HN -0.092 8.179 8.250 0.035 0.000 0.443 65 C N -1.187 118.103 119.300 -0.016 0.000 2.437 65 C HA -0.037 4.400 4.460 -0.038 0.000 0.283 65 C C 1.414 176.410 174.990 0.010 0.000 1.424 65 C CA 1.853 60.865 59.018 -0.010 0.000 1.782 65 C CB -1.785 25.971 27.740 0.028 0.000 1.833 65 C HN -0.394 7.755 8.230 0.002 0.082 0.532 66 L N -0.514 120.717 121.223 0.015 0.000 2.201 66 L HA -0.167 4.184 4.340 0.018 0.000 0.212 66 L C 0.752 177.625 176.870 0.006 0.000 1.105 66 L CA 2.046 56.895 54.840 0.014 0.000 0.775 66 L CB -0.423 41.645 42.059 0.014 0.000 0.913 66 L HN -0.523 7.653 8.230 0.016 0.064 0.440 67 N N -3.960 114.741 118.700 0.000 0.000 2.143 67 N HA -0.051 4.688 4.740 -0.002 0.000 0.294 67 N C -0.857 174.648 175.510 -0.008 0.000 0.929 67 N CA 0.328 53.376 53.050 -0.003 0.000 0.723 67 N CB 2.228 40.715 38.487 -0.001 0.000 1.981 67 N HN -0.512 7.837 8.380 -0.002 0.029 0.854 68 K N 0.000 120.393 120.400 -0.011 0.000 0.000 68 K HA 0.000 4.310 4.320 -0.017 0.000 0.000 68 K CA 0.000 56.278 56.287 -0.016 0.000 0.000 68 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 68 K HN 0.000 8.245 8.250 -0.008 0.000 0.000