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 1yz8_1_P DATA FIRST_RESID -2 DATA SEQUENCE GSXQRRQRTH FTSQQLQQLE ATFQRNRYPD MSTREEIAVW TNLTEARVRV DATA SEQUENCE WFKNRRAKWR KREEFIVTD 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.000 -2 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 -2 G C 0.000 174.898 174.900 -0.003 0.000 0.000 -2 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 2 R N -0.536 119.967 120.500 0.005 0.000 4.110 2 R HA -0.101 4.241 4.340 0.003 0.000 0.369 2 R C -1.635 174.670 176.300 0.007 0.000 0.854 2 R CA 0.262 56.366 56.100 0.006 0.000 1.089 2 R CB -0.231 30.075 30.300 0.010 0.000 1.743 2 R HN 0.166 8.381 8.270 0.001 0.056 0.580 3 R N 2.916 123.417 120.500 0.000 0.000 2.811 3 R HA -0.004 4.335 4.340 -0.002 0.000 0.237 3 R C 0.021 176.325 176.300 0.007 0.000 1.231 3 R CA 0.257 56.355 56.100 -0.004 0.000 1.070 3 R CB 0.407 30.695 30.300 -0.021 0.000 1.126 3 R HN -0.043 8.225 8.270 -0.003 0.000 0.540 4 Q N -2.821 116.982 119.800 0.006 0.000 2.468 4 Q HA -0.179 4.180 4.340 0.032 0.000 0.289 4 Q C -0.919 175.113 176.000 0.054 0.000 1.299 4 Q CA 1.160 56.985 55.803 0.036 0.000 0.838 4 Q CB -1.596 27.172 28.738 0.050 0.000 1.195 4 Q HN 0.411 8.673 8.270 -0.013 0.000 0.456 5 R N -4.033 116.486 120.500 0.031 0.000 2.544 5 R HA 0.142 4.523 4.340 0.069 0.000 0.426 5 R C -1.241 175.075 176.300 0.027 0.000 0.943 5 R CA 0.143 56.272 56.100 0.048 0.000 1.162 5 R CB 1.072 31.403 30.300 0.052 0.000 1.588 5 R HN 0.184 8.454 8.270 0.001 0.000 0.563 6 T N 0.128 114.606 114.554 -0.127 0.000 3.448 6 T HA 0.159 4.146 4.350 -0.605 0.000 0.271 6 T C -0.006 174.125 174.700 -0.949 0.000 1.002 6 T CA -0.709 61.023 62.100 -0.612 0.000 0.995 6 T CB 0.126 68.773 68.868 -0.369 0.000 1.153 6 T HN -0.278 7.905 8.240 -0.096 0.000 0.510 7 H N 0.946 119.752 119.070 -0.440 0.000 2.289 7 H HA -0.305 4.188 4.556 -0.106 0.000 0.294 7 H C 0.668 175.954 175.328 -0.071 0.000 1.095 7 H CA 3.823 59.780 56.048 -0.152 0.000 1.256 7 H CB 0.399 30.159 29.762 -0.004 0.000 1.359 7 H HN -0.012 8.260 8.280 -0.013 0.000 0.487 8 F N -4.223 115.821 119.950 0.156 0.000 2.384 8 F HA 0.165 4.821 4.527 0.215 0.000 0.244 8 F C -0.513 175.375 175.800 0.147 0.000 1.105 8 F CA 0.853 58.941 58.000 0.147 0.000 1.005 8 F CB 1.226 40.238 39.000 0.019 0.000 1.097 8 F HN -0.466 7.931 8.300 0.160 0.000 0.619 9 T N -2.581 112.142 114.554 0.282 0.000 2.933 9 T HA 0.354 4.809 4.350 0.175 0.000 0.305 9 T C -0.055 174.695 174.700 0.085 0.000 1.092 9 T CA -1.293 60.900 62.100 0.154 0.000 1.008 9 T CB 2.811 71.735 68.868 0.094 0.000 1.102 9 T HN -0.544 7.955 8.240 0.287 -0.086 0.469 10 S N 4.667 120.408 115.700 0.067 0.000 2.372 10 S HA -0.395 4.098 4.470 0.039 0.000 0.227 10 S C 1.716 176.323 174.600 0.012 0.000 1.044 10 S CA 3.892 62.115 58.200 0.038 0.000 1.050 10 S CB -0.309 62.913 63.200 0.037 0.000 0.901 10 S HN 0.405 8.764 8.310 0.082 0.000 0.447 11 Q N -0.927 118.877 119.800 0.008 0.000 2.364 11 Q HA -0.162 4.175 4.340 -0.006 0.000 0.207 11 Q C 1.522 177.511 176.000 -0.018 0.000 0.970 11 Q CA 2.460 58.260 55.803 -0.005 0.000 0.888 11 Q CB -1.319 27.416 28.738 -0.005 0.000 0.951 11 Q HN 0.367 8.647 8.270 0.016 0.000 0.469 12 Q N -0.154 119.626 119.800 -0.034 0.000 2.033 12 Q HA -0.171 4.128 4.340 -0.069 0.000 0.196 12 Q C 2.552 178.485 176.000 -0.112 0.000 0.970 12 Q CA 2.542 58.297 55.803 -0.081 0.000 0.828 12 Q CB 0.474 29.133 28.738 -0.132 0.000 0.895 12 Q HN -0.463 7.641 8.270 -0.016 0.157 0.440 13 L N -0.068 121.088 121.223 -0.112 0.000 2.079 13 L HA -0.429 3.702 4.340 -0.348 0.000 0.210 13 L C 2.219 179.049 176.870 -0.067 0.000 1.081 13 L CA 2.935 57.678 54.840 -0.162 0.000 0.752 13 L CB -0.719 41.285 42.059 -0.091 0.000 0.896 13 L HN -0.092 8.103 8.230 -0.058 0.000 0.433 14 Q N -2.756 117.028 119.800 -0.026 0.000 2.443 14 Q HA -0.264 4.301 4.340 0.001 -0.224 0.213 14 Q C 1.993 177.997 176.000 0.008 0.000 0.982 14 Q CA 2.446 58.246 55.803 -0.005 0.000 0.894 14 Q CB -0.387 28.348 28.738 -0.005 0.000 0.947 14 Q HN -0.037 8.220 8.270 -0.023 0.000 0.480 15 Q N -3.885 115.921 119.800 0.010 0.000 2.369 15 Q HA 0.136 4.523 4.340 0.078 0.000 0.254 15 Q C 1.994 178.009 176.000 0.025 0.000 0.858 15 Q CA 0.424 56.261 55.803 0.057 0.000 0.961 15 Q CB 1.532 30.354 28.738 0.140 0.000 1.119 15 Q HN -0.233 7.844 8.270 -0.026 0.178 0.538 16 L N -0.028 121.151 121.223 -0.074 0.000 2.083 16 L HA -0.394 3.924 4.340 -0.036 0.000 0.209 16 L C 1.812 178.784 176.870 0.170 0.000 1.083 16 L CA 3.633 58.389 54.840 -0.140 0.000 0.752 16 L CB -0.643 40.974 42.059 -0.736 0.000 0.899 16 L HN 0.085 8.165 8.230 -0.121 0.078 0.433 17 E N -0.564 119.747 120.200 0.184 0.000 2.106 17 E HA -0.357 4.390 4.350 0.661 0.000 0.192 17 E C 1.689 178.210 176.600 -0.133 0.000 0.984 17 E CA 3.205 59.732 56.400 0.212 0.000 0.806 17 E CB -0.890 28.912 29.700 0.169 0.000 0.750 17 E HN 0.412 8.802 8.360 0.049 0.000 0.458 18 A N -1.531 121.266 122.820 -0.038 0.000 2.131 18 A HA -0.286 3.965 4.320 -0.115 0.000 0.220 18 A C 1.401 179.000 177.584 0.024 0.000 1.158 18 A CA 2.497 54.510 52.037 -0.039 0.000 0.665 18 A CB -0.802 18.210 19.000 0.020 0.000 0.795 18 A HN 0.608 8.763 8.150 0.008 0.000 0.460 19 T N -0.128 114.514 114.554 0.146 0.000 2.612 19 T HA -0.260 4.202 4.350 0.187 0.000 0.259 19 T C 1.264 176.159 174.700 0.324 0.000 1.065 19 T CA 3.512 65.772 62.100 0.266 0.000 1.167 19 T CB 0.234 69.339 68.868 0.394 0.000 0.863 19 T HN -0.477 7.698 8.240 0.189 0.178 0.407 20 F N -0.894 119.198 119.950 0.236 0.000 2.186 20 F HA -0.055 4.667 4.527 0.326 0.000 0.299 20 F C 1.391 177.089 175.800 -0.170 0.000 1.090 20 F CA 1.510 59.546 58.000 0.060 0.000 1.307 20 F CB -1.300 37.586 39.000 -0.190 0.000 1.019 20 F HN -0.887 7.855 8.300 0.736 0.000 0.489 21 Q N -2.509 116.877 119.800 -0.690 0.000 2.226 21 Q HA -0.295 3.639 4.340 -0.676 0.000 0.204 21 Q C 2.140 177.983 176.000 -0.263 0.000 0.975 21 Q CA 2.690 58.138 55.803 -0.591 0.000 0.866 21 Q CB 0.054 28.424 28.738 -0.613 0.000 0.915 21 Q HN -0.417 7.256 8.270 -0.994 0.000 0.440 22 R N -1.492 118.943 120.500 -0.108 0.000 2.056 22 R HA -0.002 4.320 4.340 -0.030 0.000 0.215 22 R C 1.783 178.143 176.300 0.100 0.000 1.205 22 R CA 1.184 57.281 56.100 -0.006 0.000 1.020 22 R CB 0.311 30.617 30.300 0.010 0.000 0.911 22 R HN -0.489 7.692 8.270 -0.092 0.034 0.451 23 N N 1.775 120.582 118.700 0.178 0.000 3.167 23 N HA -0.060 4.783 4.740 0.171 0.000 0.318 23 N C -0.669 175.068 175.510 0.378 0.000 1.268 23 N CA -0.025 53.164 53.050 0.231 0.000 1.197 23 N CB -1.883 36.724 38.487 0.200 0.000 1.464 23 N HN 0.172 8.657 8.380 0.174 0.000 0.555 24 R N -1.570 119.161 120.500 0.386 0.000 2.339 24 R HA -0.257 4.610 4.340 0.878 0.000 0.199 24 R C -1.298 175.306 176.300 0.507 0.000 1.018 24 R CA 1.138 57.580 56.100 0.569 0.000 1.036 24 R CB 0.101 30.707 30.300 0.509 0.000 0.899 24 R HN -0.325 8.033 8.270 0.275 0.077 0.473 25 Y N -2.314 118.144 120.300 0.264 0.000 2.361 25 Y HA 0.286 4.946 4.550 0.185 0.000 0.328 25 Y C -2.251 173.688 175.900 0.064 0.000 1.044 25 Y CA -2.789 55.404 58.100 0.154 0.000 1.085 25 Y CB 2.265 40.780 38.460 0.092 0.000 1.194 25 Y HN -0.605 7.785 8.280 0.305 0.072 0.438 26 P HA 0.084 4.437 4.420 -0.112 0.000 0.275 26 P C -2.062 175.193 177.300 -0.075 0.000 1.270 26 P CA -0.130 62.813 63.100 -0.261 0.000 0.791 26 P CB 0.708 32.110 31.700 -0.495 0.000 1.089 27 D N -3.580 116.786 120.400 -0.057 0.000 2.614 27 D HA 0.106 4.738 4.640 -0.013 0.000 0.264 27 D C 0.652 176.916 176.300 -0.060 0.000 1.092 27 D CA -1.180 52.803 54.000 -0.029 0.000 1.071 27 D CB 1.343 42.150 40.800 0.010 0.000 1.443 27 D HN -0.172 8.147 8.370 -0.084 0.000 0.528 28 M N -4.019 115.557 119.600 -0.041 0.000 2.149 28 M HA -0.301 4.144 4.480 -0.057 0.000 0.261 28 M C 0.826 177.096 176.300 -0.050 0.000 1.064 28 M CA 3.208 58.481 55.300 -0.045 0.000 1.102 28 M CB 0.060 32.643 32.600 -0.029 0.000 1.369 28 M HN 0.039 8.316 8.290 -0.022 0.000 0.408 29 S N -1.283 114.389 115.700 -0.047 0.000 2.539 29 S HA 0.309 4.845 4.470 -0.067 -0.107 0.226 29 S C 2.230 176.789 174.600 -0.068 0.000 1.054 29 S CA 1.046 59.211 58.200 -0.058 0.000 0.910 29 S CB 0.880 64.051 63.200 -0.048 0.000 0.818 29 S HN 0.321 8.923 8.310 -0.037 -0.315 0.490 30 T N 5.524 120.049 114.554 -0.049 0.000 2.996 30 T HA -0.321 4.003 4.350 -0.043 0.000 0.271 30 T C 0.361 175.034 174.700 -0.045 0.000 1.126 30 T CA 3.835 65.912 62.100 -0.039 0.000 1.103 30 T CB 0.107 68.967 68.868 -0.012 0.000 0.870 30 T HN 0.144 8.777 8.240 -0.037 -0.416 0.528 31 R N -4.575 115.891 120.500 -0.057 0.000 2.509 31 R HA 0.129 4.451 4.340 -0.030 0.000 0.297 31 R C 0.024 176.279 176.300 -0.075 0.000 0.951 31 R CA -0.018 56.057 56.100 -0.041 0.000 1.103 31 R CB -0.545 29.751 30.300 -0.006 0.000 1.283 31 R HN -0.516 7.645 8.270 -0.063 0.071 0.534 32 E N 1.217 121.352 120.200 -0.108 0.000 2.112 32 E HA -0.264 4.025 4.350 -0.101 0.000 0.190 32 E C 1.365 177.826 176.600 -0.232 0.000 0.979 32 E CA 2.822 59.143 56.400 -0.132 0.000 0.814 32 E CB 0.109 29.743 29.700 -0.109 0.000 0.762 32 E HN -0.155 7.999 8.360 -0.105 0.144 0.460 33 E N 0.354 120.353 120.200 -0.335 0.000 2.209 33 E HA -0.295 3.691 4.350 -0.607 0.000 0.196 33 E C 1.949 178.001 176.600 -0.912 0.000 0.993 33 E CA 3.050 59.057 56.400 -0.655 0.000 0.819 33 E CB -0.508 28.773 29.700 -0.698 0.000 0.745 33 E HN -0.774 7.429 8.360 -0.262 0.000 0.477 34 I N -1.434 118.808 120.570 -0.546 0.000 2.286 34 I HA -0.395 3.505 4.170 -0.450 0.000 0.248 34 I C 1.308 177.316 176.117 -0.182 0.000 1.115 34 I CA 3.314 64.412 61.300 -0.337 0.000 1.392 34 I CB -0.599 37.335 38.000 -0.111 0.000 1.065 34 I HN -0.192 7.773 8.210 -0.366 0.025 0.418 35 A N -0.266 122.452 122.820 -0.170 0.000 2.015 35 A HA -0.024 4.243 4.320 -0.088 0.000 0.219 35 A C 1.872 179.406 177.584 -0.084 0.000 1.163 35 A CA 2.644 54.616 52.037 -0.109 0.000 0.646 35 A CB -0.584 18.359 19.000 -0.095 0.000 0.806 35 A HN -0.200 7.697 8.150 -0.200 0.133 0.448 36 V N -2.321 117.503 119.914 -0.151 0.000 2.358 36 V HA -0.317 3.802 4.120 -0.000 0.000 0.246 36 V C 1.175 177.401 176.094 0.221 0.000 1.047 36 V CA 4.007 66.281 62.300 -0.044 0.000 1.035 36 V CB -0.355 31.366 31.823 -0.171 0.000 0.658 36 V HN -0.835 7.049 8.190 -0.286 0.134 0.452 37 W N -1.972 119.310 121.300 -0.030 0.000 2.353 37 W HA -0.206 4.437 4.660 -0.028 0.000 0.319 37 W C 1.193 177.684 176.519 -0.045 0.000 1.207 37 W CA -0.084 57.241 57.345 -0.033 0.000 1.291 37 W CB 0.357 29.798 29.460 -0.031 0.000 1.159 37 W HN -0.410 7.650 8.180 -0.083 0.070 0.478 38 T N -2.890 111.775 114.554 0.184 0.000 2.860 38 T HA 0.072 4.453 4.350 0.053 0.000 0.299 38 T C 0.679 175.385 174.700 0.010 0.000 1.045 38 T CA -0.736 61.395 62.100 0.052 0.000 1.071 38 T CB 0.872 69.723 68.868 -0.029 0.000 0.985 38 T HN -0.029 8.315 8.240 0.173 0.000 0.537 39 N N 3.190 121.879 118.700 -0.020 0.000 3.027 39 N HA -0.131 4.595 4.740 -0.022 0.000 0.309 39 N C -1.755 173.702 175.510 -0.087 0.000 1.222 39 N CA 0.380 53.407 53.050 -0.038 0.000 1.187 39 N CB -2.141 36.328 38.487 -0.029 0.000 1.458 39 N HN 0.410 8.777 8.380 -0.022 0.000 0.535 40 L N -1.250 119.912 121.223 -0.101 0.000 2.654 40 L HA 0.273 4.512 4.340 -0.169 0.000 0.257 40 L C -1.423 175.379 176.870 -0.113 0.000 1.093 40 L CA -0.854 53.889 54.840 -0.162 0.000 0.903 40 L CB 3.603 45.496 42.059 -0.276 0.000 1.520 40 L HN -0.373 7.762 8.230 -0.067 0.054 0.402 41 T N 0.610 115.093 114.554 -0.119 0.000 2.829 41 T HA 0.465 4.780 4.350 -0.058 0.000 0.280 41 T C 0.573 175.238 174.700 -0.059 0.000 0.999 41 T CA -0.981 61.076 62.100 -0.071 0.000 0.983 41 T CB 1.893 70.732 68.868 -0.049 0.000 0.968 41 T HN -0.029 8.111 8.240 -0.167 0.000 0.446 42 E N 7.972 128.148 120.200 -0.041 0.000 2.097 42 E HA -0.505 3.823 4.350 -0.037 0.000 0.196 42 E C 1.373 177.975 176.600 0.004 0.000 1.000 42 E CA 3.391 59.774 56.400 -0.028 0.000 0.804 42 E CB -1.090 28.589 29.700 -0.035 0.000 0.740 42 E HN 0.653 8.988 8.360 -0.042 0.000 0.454 43 A N -1.050 121.777 122.820 0.013 0.000 1.940 43 A HA -0.197 4.147 4.320 0.041 0.000 0.219 43 A C 2.633 180.267 177.584 0.083 0.000 1.176 43 A CA 2.730 54.792 52.037 0.041 0.000 0.631 43 A CB -1.062 17.957 19.000 0.033 0.000 0.814 43 A HN 0.238 8.388 8.150 0.001 0.000 0.446 44 R N -2.937 117.606 120.500 0.073 0.000 2.119 44 R HA -0.160 4.324 4.340 0.240 0.000 0.222 44 R C 2.362 178.786 176.300 0.207 0.000 1.088 44 R CA 1.862 58.053 56.100 0.151 0.000 0.984 44 R CB -0.266 30.063 30.300 0.048 0.000 0.884 44 R HN -0.442 7.817 8.270 0.021 0.023 0.447 45 V N 0.299 120.262 119.914 0.082 0.000 2.594 45 V HA -0.429 3.794 4.120 0.171 0.000 0.253 45 V C 1.531 177.773 176.094 0.247 0.000 1.069 45 V CA 4.249 66.629 62.300 0.132 0.000 1.082 45 V CB -0.518 31.315 31.823 0.016 0.000 0.680 45 V HN -0.366 7.752 8.190 0.010 0.079 0.469 46 R N 0.178 120.787 120.500 0.182 0.000 2.055 46 R HA -0.247 4.189 4.340 0.159 0.000 0.226 46 R C 2.731 179.167 176.300 0.226 0.000 1.135 46 R CA 3.712 59.910 56.100 0.164 0.000 0.959 46 R CB -0.120 30.225 30.300 0.075 0.000 0.854 46 R HN 0.116 8.359 8.270 0.123 0.101 0.431 47 V N 0.913 120.963 119.914 0.226 0.000 2.313 47 V HA -0.513 3.701 4.120 0.157 0.000 0.253 47 V C 0.934 177.191 176.094 0.272 0.000 1.070 47 V CA 4.644 67.080 62.300 0.227 0.000 1.057 47 V CB -0.435 31.533 31.823 0.241 0.000 0.653 47 V HN 0.089 8.291 8.190 0.198 0.107 0.450 48 W N -0.449 120.971 121.300 0.200 0.000 2.313 48 W HA -0.482 4.229 4.660 0.085 0.000 0.293 48 W C 1.280 177.851 176.519 0.086 0.000 1.216 48 W CA 3.065 60.505 57.345 0.157 0.000 1.223 48 W CB -0.044 29.568 29.460 0.254 0.000 1.138 48 W HN -0.444 8.080 8.180 0.583 0.005 0.535 49 F N -1.199 118.771 119.950 0.033 0.000 2.075 49 F HA -0.519 3.954 4.527 -0.090 0.000 0.297 49 F C 1.559 177.261 175.800 -0.164 0.000 1.113 49 F CA 4.923 62.888 58.000 -0.059 0.000 1.218 49 F CB -0.103 38.916 39.000 0.032 0.000 0.984 49 F HN -0.070 8.473 8.300 0.455 0.031 0.472 50 K N -1.517 118.934 120.400 0.085 0.000 2.103 50 K HA -0.507 3.810 4.320 -0.006 0.000 0.207 50 K C 2.177 178.684 176.600 -0.155 0.000 1.048 50 K CA 3.689 59.964 56.287 -0.021 0.000 0.930 50 K CB -0.656 31.852 32.500 0.013 0.000 0.716 50 K HN -0.372 7.981 8.250 0.173 0.000 0.444 51 N N -0.322 118.236 118.700 -0.236 0.000 2.025 51 N HA -0.308 4.263 4.740 -0.282 0.000 0.194 51 N C 2.572 177.763 175.510 -0.532 0.000 1.044 51 N CA 3.026 55.844 53.050 -0.386 0.000 0.851 51 N CB 0.117 38.329 38.487 -0.458 0.000 1.036 51 N HN -0.413 7.851 8.380 -0.170 0.014 0.422 52 R N -0.312 119.728 120.500 -0.767 0.000 2.075 52 R HA -0.247 3.629 4.340 -0.774 0.000 0.232 52 R C 2.051 178.129 176.300 -0.370 0.000 1.126 52 R CA 1.759 57.374 56.100 -0.808 0.000 0.963 52 R CB -0.590 28.854 30.300 -1.426 0.000 0.858 52 R HN -0.124 7.638 8.270 -0.847 0.000 0.435 53 R N -0.247 120.062 120.500 -0.319 0.000 2.303 53 R HA -0.222 3.993 4.340 -0.209 0.000 0.225 53 R C 0.832 177.010 176.300 -0.203 0.000 1.114 53 R CA 2.363 58.282 56.100 -0.302 0.000 1.007 53 R CB -1.181 28.842 30.300 -0.460 0.000 0.861 53 R HN 0.124 8.147 8.270 -0.412 0.000 0.471 54 A N 0.506 123.231 122.820 -0.157 0.000 1.823 54 A HA -0.252 4.009 4.320 -0.097 0.000 0.214 54 A C 2.321 179.880 177.584 -0.042 0.000 1.225 54 A CA 2.742 54.716 52.037 -0.104 0.000 0.604 54 A CB -0.955 17.974 19.000 -0.118 0.000 0.878 54 A HN -0.506 7.456 8.150 -0.201 0.068 0.450 55 K N -0.499 119.867 120.400 -0.058 0.000 2.280 55 K HA -0.258 4.056 4.320 -0.010 0.000 0.202 55 K C 1.868 178.515 176.600 0.078 0.000 1.047 55 K CA 2.285 58.561 56.287 -0.018 0.000 0.942 55 K CB -0.275 32.180 32.500 -0.076 0.000 0.739 55 K HN -0.343 7.833 8.250 -0.124 0.000 0.457 56 W N 1.012 122.232 121.300 -0.133 0.000 2.290 56 W HA -0.310 4.553 4.660 -0.017 -0.214 0.318 56 W C 1.335 177.841 176.519 -0.023 0.000 1.248 56 W CA 3.228 60.533 57.345 -0.067 0.000 1.263 56 W CB -0.330 29.063 29.460 -0.112 0.000 1.147 56 W HN 0.230 8.473 8.180 0.145 0.023 0.494 57 R N -4.019 116.660 120.500 0.299 0.000 2.237 57 R HA -0.197 4.297 4.340 0.256 0.000 0.219 57 R C 1.501 177.872 176.300 0.119 0.000 1.080 57 R CA 1.451 57.662 56.100 0.185 0.000 0.995 57 R CB -0.944 29.398 30.300 0.069 0.000 0.875 57 R HN -0.637 7.749 8.270 0.206 0.008 0.462 58 K N -2.241 118.213 120.400 0.091 0.000 2.284 58 K HA 0.031 4.379 4.320 0.047 0.000 0.198 58 K C 1.165 177.795 176.600 0.050 0.000 1.048 58 K CA 1.171 57.490 56.287 0.053 0.000 0.987 58 K CB 0.389 32.905 32.500 0.027 0.000 0.800 58 K HN -0.300 7.823 8.250 0.104 0.189 0.486 59 R N -1.278 119.256 120.500 0.058 0.000 2.084 59 R HA 0.022 4.373 4.340 0.018 0.000 0.209 59 R C 1.082 177.389 176.300 0.010 0.000 1.173 59 R CA 2.069 58.184 56.100 0.026 0.000 1.053 59 R CB 1.605 31.914 30.300 0.016 0.000 0.948 59 R HN -0.006 8.218 8.270 0.084 0.096 0.460 60 E N -5.576 114.624 120.200 0.000 0.000 2.653 60 E HA 0.211 4.518 4.350 -0.072 0.000 0.218 60 E C 1.316 177.873 176.600 -0.072 0.000 0.911 60 E CA -0.048 56.299 56.400 -0.088 0.000 1.355 60 E CB 1.672 31.249 29.700 -0.205 0.000 1.314 60 E HN -0.252 8.126 8.360 0.030 0.000 0.686 61 E N 2.608 122.856 120.200 0.082 0.000 2.113 61 E HA -0.394 4.122 4.350 0.277 0.000 0.210 61 E C -0.431 176.350 176.600 0.302 0.000 1.040 61 E CA 3.863 60.434 56.400 0.285 0.000 0.847 61 E CB 0.068 30.029 29.700 0.434 0.000 0.755 61 E HN -0.636 7.808 8.360 0.139 0.000 0.459 62 F N -6.785 113.210 119.950 0.076 0.000 2.811 62 F HA 0.245 4.785 4.527 0.023 0.000 0.342 62 F C -1.487 174.322 175.800 0.015 0.000 1.203 62 F CA -1.464 56.561 58.000 0.042 0.000 1.173 62 F CB 1.286 40.325 39.000 0.066 0.000 1.094 62 F HN -0.318 8.138 8.300 0.260 0.000 0.510 63 I N 2.882 123.475 120.570 0.037 0.000 2.329 63 I HA 0.006 4.217 4.170 0.070 0.000 0.295 63 I C 1.050 177.136 176.117 -0.052 0.000 1.109 63 I CA -0.658 60.654 61.300 0.020 0.000 1.297 63 I CB -2.413 35.599 38.000 0.021 0.000 1.433 63 I HN 0.155 8.227 8.210 0.004 0.141 0.509 64 V N 6.851 126.743 119.914 -0.037 0.000 0.588 64 V HA -0.570 3.531 4.120 -0.031 0.000 0.092 64 V C -0.023 175.983 176.094 -0.146 0.000 1.830 64 V CA 2.689 64.950 62.300 -0.064 0.000 3.401 64 V CB -1.006 30.785 31.823 -0.053 0.000 0.689 64 V HN 0.658 8.858 8.190 0.017 0.000 0.712 65 T N -3.483 110.951 114.554 -0.199 0.000 3.764 65 T HA 0.192 4.255 4.350 -0.480 0.000 0.300 65 T C -2.006 172.513 174.700 -0.302 0.000 0.943 65 T CA 1.110 63.022 62.100 -0.312 0.000 1.151 65 T CB 1.256 69.974 68.868 -0.250 0.000 1.116 65 T HN 0.245 8.322 8.240 -0.162 0.065 0.483 66 D N 0.000 120.264 120.400 -0.227 0.000 6.856 66 D HA 0.000 4.506 4.640 -0.224 0.000 0.175 66 D CA 0.000 53.861 54.000 -0.231 0.000 0.868 66 D CB 0.000 40.610 40.800 -0.317 0.000 0.688 66 D HN 0.000 8.260 8.370 -0.183 0.000 0.683