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 1rcs_1_A DATA FIRST_RESID 4 DATA SEQUENCE QSPYSAAMAE QRHQEWLRFV DLLKNAYQND LHLPLLNLML TPDEREALGT DATA SEQUENCE RVRIVEELLR GEMSQRELKN ELGAGIATIT RGSNSLKAAP VELRQWLEEV DATA SEQUENCE LLKS 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 4 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 4 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 4 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 4 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 5 S N 0.423 116.115 115.700 -0.013 0.000 2.619 5 S HA 0.346 4.820 4.470 0.006 0.000 0.280 5 S C -2.010 172.566 174.600 -0.040 0.000 1.150 5 S CA -1.038 57.157 58.200 -0.007 0.000 0.978 5 S CB 1.671 64.874 63.200 0.005 0.000 1.041 5 S HN -0.007 8.290 8.310 -0.022 0.000 0.485 6 P HA 0.052 4.356 4.420 -0.194 0.000 0.214 6 P C -1.173 175.906 177.300 -0.367 0.000 1.162 6 P CA 0.650 63.650 63.100 -0.167 0.000 0.871 6 P CB 0.294 31.964 31.700 -0.049 0.000 0.783 7 Y N -1.506 118.795 120.300 0.002 0.000 2.446 7 Y HA 0.127 4.678 4.550 0.002 0.000 0.345 7 Y C -1.018 174.883 175.900 0.002 0.000 0.984 7 Y CA -0.615 57.486 58.100 0.002 0.000 1.058 7 Y CB 1.605 40.066 38.460 0.002 0.000 1.220 7 Y HN -0.156 8.217 8.280 0.155 0.000 0.455 8 S N 0.750 116.534 115.700 0.140 0.000 3.088 8 S HA -0.240 4.271 4.470 0.068 0.000 0.857 8 S C -1.503 173.122 174.600 0.041 0.000 1.010 8 S CA 0.627 58.874 58.200 0.079 0.000 1.289 8 S CB 0.378 63.625 63.200 0.078 0.000 0.917 8 S HN 0.569 8.968 8.310 0.149 0.000 0.254 9 A N 2.655 125.489 122.820 0.024 0.000 2.335 9 A HA 0.230 4.557 4.320 0.011 0.000 0.304 9 A C -0.493 177.098 177.584 0.011 0.000 1.118 9 A CA -0.276 51.768 52.037 0.011 0.000 0.757 9 A CB 0.736 19.736 19.000 0.000 0.000 1.188 9 A HN 0.018 8.184 8.150 0.026 0.000 0.460 10 A N 2.960 125.786 122.820 0.010 0.000 2.379 10 A HA -0.169 4.156 4.320 0.008 0.000 0.665 10 A C -1.048 176.543 177.584 0.011 0.000 0.178 10 A CA 0.402 52.445 52.037 0.009 0.000 0.125 10 A CB -0.019 18.984 19.000 0.006 0.000 3.856 10 A HN 0.156 8.312 8.150 0.010 0.000 0.531 11 M N 2.420 122.026 119.600 0.010 0.000 2.129 11 M HA 0.138 4.626 4.480 0.012 0.000 0.348 11 M C -0.799 175.506 176.300 0.008 0.000 1.116 11 M CA 0.135 55.442 55.300 0.011 0.000 1.022 11 M CB 0.121 32.727 32.600 0.011 0.000 1.599 11 M HN 0.116 8.412 8.290 0.009 0.000 0.449 12 A N 3.927 126.752 122.820 0.008 0.000 1.609 12 A HA 0.170 4.493 4.320 0.005 0.000 0.215 12 A C -1.186 176.401 177.584 0.006 0.000 1.796 12 A CA 0.166 52.207 52.037 0.006 0.000 1.303 12 A CB 0.632 19.636 19.000 0.006 0.000 1.240 12 A HN 0.598 8.754 8.150 0.009 0.000 0.429 13 E N -1.075 119.130 120.200 0.008 0.000 7.516 13 E HA -0.184 4.172 4.350 0.011 0.000 0.417 13 E C -1.465 175.140 176.600 0.008 0.000 0.487 13 E CA 0.483 56.888 56.400 0.009 0.000 0.890 13 E CB -0.114 29.590 29.700 0.007 0.000 0.951 13 E HN 0.064 8.429 8.360 0.009 0.000 0.265 14 Q N 1.828 121.636 119.800 0.012 0.000 2.327 14 Q HA 0.154 4.499 4.340 0.007 0.000 0.265 14 Q C -1.873 174.142 176.000 0.025 0.000 0.993 14 Q CA -0.477 55.334 55.803 0.014 0.000 0.885 14 Q CB 2.044 30.791 28.738 0.014 0.000 1.379 14 Q HN 0.074 8.352 8.270 0.014 0.000 0.408 15 R N 2.587 123.103 120.500 0.027 0.000 2.604 15 R HA 0.426 4.807 4.340 0.069 0.000 0.281 15 R C -1.219 175.125 176.300 0.072 0.000 1.020 15 R CA -0.394 55.738 56.100 0.054 0.000 0.899 15 R CB 1.241 31.566 30.300 0.041 0.000 1.205 15 R HN 0.175 8.453 8.270 0.013 0.000 0.450 16 H N 2.803 121.889 119.070 0.027 0.000 2.594 16 H HA 0.092 4.666 4.556 0.031 0.000 0.304 16 H C -0.734 174.626 175.328 0.054 0.000 1.068 16 H CA -0.477 55.594 56.048 0.038 0.000 1.308 16 H CB 0.799 30.585 29.762 0.040 0.000 1.409 16 H HN 0.230 8.629 8.280 0.199 0.000 0.460 17 Q N 6.818 126.727 119.800 0.180 0.000 2.706 17 Q HA 0.090 4.529 4.340 0.164 0.000 0.250 17 Q C -0.992 175.117 176.000 0.183 0.000 1.120 17 Q CA -0.094 55.800 55.803 0.153 0.000 0.972 17 Q CB -0.252 28.523 28.738 0.063 0.000 1.173 17 Q HN 0.638 8.918 8.270 0.015 0.000 0.522 18 E N 1.724 122.095 120.200 0.286 0.000 3.902 18 E HA 0.037 4.474 4.350 0.145 0.000 0.247 18 E C -0.083 176.624 176.600 0.179 0.000 1.284 18 E CA 0.474 57.009 56.400 0.226 0.000 1.773 18 E CB 0.811 30.702 29.700 0.319 0.000 1.684 18 E HN 0.038 8.601 8.360 0.337 0.000 0.762 19 W N 0.618 121.932 121.300 0.023 0.000 2.387 19 W HA -0.239 4.391 4.660 -0.050 0.000 0.272 19 W C 1.154 177.737 176.519 0.106 0.000 1.224 19 W CA 3.247 60.585 57.345 -0.011 0.000 1.210 19 W CB 0.504 29.890 29.460 -0.122 0.000 1.125 19 W HN 0.288 8.651 8.180 0.305 0.000 0.572 20 L N -4.406 116.887 121.223 0.117 0.000 2.298 20 L HA -0.037 4.310 4.340 0.011 0.000 0.209 20 L C 2.075 178.938 176.870 -0.013 0.000 1.084 20 L CA 1.521 56.388 54.840 0.046 0.000 0.816 20 L CB -1.145 40.966 42.059 0.088 0.000 0.967 20 L HN -0.327 7.964 8.230 0.188 0.051 0.460 21 R N -0.822 119.689 120.500 0.017 0.000 2.152 21 R HA -0.235 4.289 4.340 -0.023 -0.199 0.232 21 R C 2.740 179.017 176.300 -0.038 0.000 1.117 21 R CA 3.187 59.284 56.100 -0.006 0.000 0.981 21 R CB -0.312 30.001 30.300 0.021 0.000 0.870 21 R HN -0.699 7.605 8.270 0.057 0.000 0.451 22 F N -0.744 119.058 119.950 -0.247 0.000 2.335 22 F HA -0.078 4.293 4.527 -0.261 0.000 0.296 22 F C 0.727 176.275 175.800 -0.421 0.000 1.091 22 F CA 2.558 60.343 58.000 -0.358 0.000 1.399 22 F CB 0.368 39.055 39.000 -0.521 0.000 1.067 22 F HN -0.754 7.536 8.300 0.029 0.026 0.520 23 V N -0.459 119.252 119.914 -0.337 0.000 2.719 23 V HA -0.439 3.341 4.120 -0.567 0.000 0.252 23 V C 1.140 177.033 176.094 -0.336 0.000 1.065 23 V CA 3.120 65.189 62.300 -0.384 0.000 1.086 23 V CB -0.388 31.332 31.823 -0.172 0.000 0.700 23 V HN -0.554 7.401 8.190 -0.199 0.116 0.467 24 D N 0.686 120.944 120.400 -0.236 0.000 2.137 24 D HA -0.234 4.305 4.640 -0.168 0.000 0.202 24 D C 2.093 178.268 176.300 -0.208 0.000 0.970 24 D CA 3.028 56.921 54.000 -0.178 0.000 0.837 24 D CB -0.586 40.149 40.800 -0.107 0.000 0.981 24 D HN -0.267 7.984 8.370 -0.198 0.000 0.475 25 L N -0.900 120.181 121.223 -0.237 0.000 2.217 25 L HA -0.154 4.091 4.340 -0.159 0.000 0.211 25 L C 1.717 178.400 176.870 -0.311 0.000 1.107 25 L CA 2.644 57.350 54.840 -0.224 0.000 0.783 25 L CB 0.092 42.036 42.059 -0.192 0.000 0.919 25 L HN -0.804 7.282 8.230 -0.240 0.000 0.442 26 L N -1.645 119.264 121.223 -0.523 0.000 2.093 26 L HA -0.370 3.661 4.340 -0.515 0.000 0.208 26 L C 1.917 178.431 176.870 -0.593 0.000 1.085 26 L CA 2.846 57.281 54.840 -0.676 0.000 0.755 26 L CB -0.956 40.467 42.059 -1.060 0.000 0.904 26 L HN -0.429 7.344 8.230 -0.573 0.113 0.435 27 K N -1.369 118.754 120.400 -0.461 0.000 2.211 27 K HA -0.303 3.843 4.320 -0.290 0.000 0.203 27 K C 2.024 178.573 176.600 -0.085 0.000 1.050 27 K CA 3.078 59.210 56.287 -0.258 0.000 0.945 27 K CB -0.315 32.075 32.500 -0.183 0.000 0.732 27 K HN -0.568 7.337 8.250 -0.428 0.088 0.451 28 N N -1.806 116.837 118.700 -0.095 0.000 2.216 28 N HA -0.213 4.515 4.740 -0.019 0.000 0.183 28 N C 1.459 176.982 175.510 0.021 0.000 1.017 28 N CA 2.908 55.938 53.050 -0.033 0.000 0.861 28 N CB 0.068 38.525 38.487 -0.052 0.000 0.986 28 N HN -0.770 7.378 8.380 -0.155 0.139 0.428 29 A N -1.606 121.242 122.820 0.047 0.000 2.218 29 A HA 0.046 4.425 4.320 0.097 0.000 0.209 29 A C 1.875 179.671 177.584 0.354 0.000 1.168 29 A CA 1.675 53.803 52.037 0.152 0.000 0.804 29 A CB -0.413 18.676 19.000 0.149 0.000 0.834 29 A HN -0.627 7.513 8.150 -0.017 0.000 0.482 30 Y N -0.745 119.591 120.300 0.061 0.000 2.337 30 Y HA -0.220 4.409 4.550 0.131 0.000 0.293 30 Y C 1.969 177.897 175.900 0.046 0.000 1.123 30 Y CA 1.269 59.394 58.100 0.042 0.000 1.201 30 Y CB -0.394 38.018 38.460 -0.080 0.000 1.011 30 Y HN -0.419 7.831 8.280 0.231 0.168 0.545 31 Q N -1.456 118.445 119.800 0.167 0.000 2.079 31 Q HA -0.283 4.104 4.340 0.079 0.000 0.200 31 Q C 1.261 177.301 176.000 0.067 0.000 0.974 31 Q CA 2.396 58.252 55.803 0.088 0.000 0.840 31 Q CB 0.175 28.948 28.738 0.058 0.000 0.898 31 Q HN -0.222 8.144 8.270 0.161 0.000 0.430 32 N N -0.559 118.184 118.700 0.072 0.000 2.297 32 N HA -0.077 4.681 4.740 0.030 0.000 0.204 32 N C -1.148 174.391 175.510 0.048 0.000 1.036 32 N CA 1.508 54.585 53.050 0.044 0.000 0.991 32 N CB 0.775 39.280 38.487 0.030 0.000 1.198 32 N HN -0.116 8.318 8.380 0.090 0.000 0.515 33 D N -5.152 115.279 120.400 0.051 0.000 4.348 33 D HA -0.069 4.718 4.640 0.085 -0.096 0.107 33 D C -0.806 175.404 176.300 -0.149 0.000 0.596 33 D CA -0.133 53.855 54.000 -0.021 0.000 0.971 33 D CB -1.866 38.905 40.800 -0.049 0.000 1.495 33 D HN -0.177 8.228 8.370 0.058 0.000 0.449 34 L N -2.661 118.522 121.223 -0.067 0.000 2.769 34 L HA 0.380 4.654 4.340 -0.109 0.000 0.240 34 L C 0.411 177.243 176.870 -0.063 0.000 1.163 34 L CA -0.634 54.160 54.840 -0.076 0.000 0.962 34 L CB -0.369 41.677 42.059 -0.022 0.000 1.258 34 L HN -0.595 7.662 8.230 0.045 0.000 0.513 35 H N -1.280 117.813 119.070 0.037 0.000 2.547 35 H HA -0.011 4.535 4.556 -0.016 0.000 0.266 35 H C 0.401 175.757 175.328 0.047 0.000 0.988 35 H CA 1.594 57.663 56.048 0.035 0.000 1.147 35 H CB -0.443 29.392 29.762 0.122 0.000 1.365 35 H HN 0.075 8.104 8.280 -0.302 0.069 0.589 36 L N 0.295 121.382 121.223 -0.227 0.000 2.189 36 L HA 0.083 4.408 4.340 -0.026 0.000 0.199 36 L C -0.918 175.932 176.870 -0.035 0.000 1.074 36 L CA 3.193 57.961 54.840 -0.121 0.000 0.783 36 L CB -1.967 39.967 42.059 -0.208 0.000 0.955 36 L HN -0.210 7.736 8.230 -0.325 0.089 0.460 37 P HA -0.236 4.179 4.420 -0.008 0.000 0.218 37 P C 1.158 178.462 177.300 0.007 0.000 1.149 37 P CA 2.686 65.777 63.100 -0.015 0.000 0.817 37 P CB -0.463 31.224 31.700 -0.022 0.000 0.785 38 L N -3.699 117.531 121.223 0.011 0.000 2.017 38 L HA -0.286 4.068 4.340 0.023 0.000 0.208 38 L C 1.350 178.263 176.870 0.073 0.000 1.073 38 L CA 2.853 57.713 54.840 0.034 0.000 0.745 38 L CB 0.006 42.083 42.059 0.031 0.000 0.894 38 L HN -0.747 7.463 8.230 -0.007 0.016 0.432 39 L N -5.013 116.268 121.223 0.097 0.000 2.465 39 L HA -0.166 4.269 4.340 0.158 0.000 0.224 39 L C 0.613 177.533 176.870 0.085 0.000 1.145 39 L CA 2.386 57.303 54.840 0.129 0.000 0.834 39 L CB -0.468 41.695 42.059 0.175 0.000 0.944 39 L HN -0.544 7.546 8.230 0.084 0.191 0.451 40 N N -2.170 116.563 118.700 0.055 0.000 2.424 40 N HA -0.075 4.691 4.740 0.042 0.000 0.178 40 N C 0.855 176.386 175.510 0.035 0.000 1.060 40 N CA 2.565 55.638 53.050 0.039 0.000 0.901 40 N CB 0.757 39.258 38.487 0.023 0.000 0.979 40 N HN -0.636 7.596 8.380 0.046 0.176 0.451 41 L N -5.261 115.985 121.223 0.038 0.000 2.642 41 L HA 0.287 4.643 4.340 0.028 0.000 0.233 41 L C 0.399 177.293 176.870 0.039 0.000 1.077 41 L CA 1.408 56.267 54.840 0.032 0.000 0.879 41 L CB 0.847 42.919 42.059 0.023 0.000 1.151 41 L HN -0.720 7.536 8.230 0.044 0.000 0.495 42 M N -4.033 115.601 119.600 0.056 0.000 2.705 42 M HA 0.206 4.714 4.480 0.046 0.000 0.387 42 M C -1.030 175.315 176.300 0.075 0.000 1.204 42 M CA 0.258 55.596 55.300 0.062 0.000 0.905 42 M CB 0.907 33.549 32.600 0.070 0.000 1.394 42 M HN -0.504 7.826 8.290 0.067 0.000 0.515 43 L N 0.820 122.086 121.223 0.072 0.000 2.865 43 L HA 0.267 4.635 4.340 0.047 0.000 0.167 43 L C -0.617 176.284 176.870 0.052 0.000 1.135 43 L CA 0.620 55.501 54.840 0.069 0.000 0.895 43 L CB 2.157 44.285 42.059 0.115 0.000 1.643 43 L HN -0.561 7.708 8.230 0.065 0.000 0.518 44 T N -6.900 107.686 114.554 0.054 0.000 2.962 44 T HA -0.071 4.301 4.350 0.037 0.000 0.281 44 T C -2.048 172.679 174.700 0.045 0.000 1.660 44 T CA -0.473 61.652 62.100 0.042 0.000 0.999 44 T CB -1.761 67.127 68.868 0.034 0.000 2.164 44 T HN -0.471 7.806 8.240 0.062 0.000 0.531 45 P HA -0.074 4.370 4.420 0.041 0.000 0.221 45 P C 0.523 177.846 177.300 0.037 0.000 1.150 45 P CA 1.457 64.579 63.100 0.036 0.000 0.800 45 P CB 0.123 31.840 31.700 0.028 0.000 0.787 46 D N -3.982 116.438 120.400 0.034 0.000 2.310 46 D HA -0.206 4.452 4.640 0.029 0.000 0.212 46 D C 1.698 178.022 176.300 0.040 0.000 0.965 46 D CA 2.483 56.503 54.000 0.032 0.000 0.879 46 D CB -0.199 40.616 40.800 0.026 0.000 0.921 46 D HN 0.367 8.732 8.370 0.032 0.024 0.510 47 E N -2.065 118.166 120.200 0.051 0.000 2.216 47 E HA -0.165 4.221 4.350 0.060 0.000 0.192 47 E C 1.953 178.600 176.600 0.079 0.000 0.988 47 E CA 2.130 58.570 56.400 0.067 0.000 0.834 47 E CB 0.075 29.822 29.700 0.078 0.000 0.772 47 E HN -0.556 7.672 8.360 0.050 0.162 0.479 48 R N -2.820 117.724 120.500 0.073 0.000 2.280 48 R HA 0.044 4.436 4.340 0.087 0.000 0.195 48 R C 1.725 178.058 176.300 0.055 0.000 0.935 48 R CA 1.757 57.901 56.100 0.073 0.000 1.033 48 R CB -0.132 30.211 30.300 0.072 0.000 0.964 48 R HN -0.628 7.681 8.270 0.064 0.000 0.489 49 E N -0.289 119.938 120.200 0.045 0.000 2.285 49 E HA -0.171 4.199 4.350 0.033 0.000 0.194 49 E C 1.173 177.794 176.600 0.034 0.000 0.997 49 E CA 2.397 58.818 56.400 0.035 0.000 0.845 49 E CB -0.188 29.529 29.700 0.028 0.000 0.782 49 E HN -0.541 7.693 8.360 0.046 0.153 0.491 50 A N -0.774 122.070 122.820 0.040 0.000 1.956 50 A HA 0.100 4.436 4.320 0.028 0.000 0.212 50 A C 1.812 179.423 177.584 0.045 0.000 1.188 50 A CA 2.425 54.483 52.037 0.036 0.000 0.675 50 A CB -0.297 18.724 19.000 0.035 0.000 0.845 50 A HN -0.387 7.654 8.150 0.046 0.136 0.455 51 L N -1.752 119.508 121.223 0.062 0.000 2.240 51 L HA -0.112 4.270 4.340 0.070 0.000 0.211 51 L C 1.979 178.884 176.870 0.059 0.000 1.106 51 L CA 1.722 56.606 54.840 0.074 0.000 0.793 51 L CB -0.187 41.936 42.059 0.106 0.000 0.927 51 L HN -0.447 7.823 8.230 0.067 0.000 0.446 52 G N -1.950 106.880 108.800 0.050 0.000 2.556 52 G HA2 -0.223 3.762 3.960 0.040 0.000 0.215 52 G HA3 -0.223 3.828 3.960 0.037 -0.069 0.215 52 G C 0.964 175.882 174.900 0.030 0.000 1.258 52 G CA 2.213 47.337 45.100 0.039 0.000 0.811 52 G HN -0.345 7.854 8.290 0.051 0.121 0.557 53 T N 2.893 117.462 114.554 0.026 0.000 2.951 53 T HA -0.213 4.147 4.350 0.017 0.000 0.268 53 T C 2.072 176.783 174.700 0.018 0.000 1.073 53 T CA 3.817 65.928 62.100 0.019 0.000 1.134 53 T CB -0.283 68.594 68.868 0.016 0.000 0.884 53 T HN -0.663 7.593 8.240 0.028 0.000 0.479 54 R N 0.704 121.217 120.500 0.021 0.000 2.062 54 R HA -0.162 4.185 4.340 0.012 0.000 0.229 54 R C 2.008 178.320 176.300 0.020 0.000 1.128 54 R CA 3.371 59.481 56.100 0.018 0.000 0.960 54 R CB -0.104 30.206 30.300 0.018 0.000 0.855 54 R HN -0.574 7.711 8.270 0.026 0.000 0.432 55 V N -1.324 118.606 119.914 0.028 0.000 2.867 55 V HA -0.386 3.749 4.120 0.025 0.000 0.260 55 V C 1.861 177.964 176.094 0.016 0.000 1.099 55 V CA 3.447 65.763 62.300 0.026 0.000 1.122 55 V CB -0.697 31.148 31.823 0.037 0.000 0.708 55 V HN -0.609 7.601 8.190 0.034 0.000 0.490 56 R N -0.953 119.556 120.500 0.015 0.000 2.057 56 R HA -0.276 4.069 4.340 0.008 0.000 0.229 56 R C 2.295 178.598 176.300 0.005 0.000 1.136 56 R CA 3.167 59.273 56.100 0.010 0.000 0.952 56 R CB -0.107 30.199 30.300 0.010 0.000 0.848 56 R HN -0.710 7.416 8.270 0.018 0.154 0.430 57 I N -2.451 118.122 120.570 0.005 0.000 2.676 57 I HA -0.050 4.120 4.170 0.001 0.000 0.259 57 I C 1.550 177.667 176.117 0.000 0.000 1.194 57 I CA 2.008 63.309 61.300 0.002 0.000 1.473 57 I CB -0.862 37.140 38.000 0.002 0.000 1.096 57 I HN -0.642 7.572 8.210 0.008 0.000 0.443 58 V N -0.566 119.349 119.914 0.001 0.000 2.374 58 V HA -0.264 3.854 4.120 -0.003 0.000 0.241 58 V C 1.902 177.992 176.094 -0.007 0.000 1.034 58 V CA 2.929 65.228 62.300 -0.001 0.000 1.037 58 V CB -1.163 30.662 31.823 0.003 0.000 0.682 58 V HN -0.777 7.385 8.190 0.005 0.030 0.463 59 E N -0.611 119.585 120.200 -0.006 0.000 2.265 59 E HA -0.364 3.973 4.350 -0.021 0.000 0.196 59 E C 1.677 178.270 176.600 -0.012 0.000 0.996 59 E CA 3.086 59.479 56.400 -0.013 0.000 0.832 59 E CB -0.455 29.239 29.700 -0.010 0.000 0.756 59 E HN -0.646 7.714 8.360 -0.001 0.000 0.491 60 E N -3.640 116.555 120.200 -0.007 0.000 2.364 60 E HA -0.003 4.342 4.350 -0.008 0.000 0.196 60 E C 1.877 178.472 176.600 -0.008 0.000 0.990 60 E CA 1.443 57.839 56.400 -0.007 0.000 0.886 60 E CB 0.464 30.162 29.700 -0.004 0.000 0.866 60 E HN -0.606 7.712 8.360 -0.005 0.039 0.493 61 L N 0.291 121.510 121.223 -0.007 0.000 2.034 61 L HA -0.150 4.186 4.340 -0.006 0.000 0.203 61 L C 1.317 178.181 176.870 -0.010 0.000 1.074 61 L CA 2.519 57.354 54.840 -0.007 0.000 0.748 61 L CB -0.058 41.998 42.059 -0.006 0.000 0.905 61 L HN -0.935 7.183 8.230 -0.007 0.108 0.439 62 L N -1.618 119.597 121.223 -0.013 0.000 2.197 62 L HA -0.447 3.884 4.340 -0.016 0.000 0.215 62 L C 1.655 178.514 176.870 -0.018 0.000 1.095 62 L CA 2.530 57.359 54.840 -0.018 0.000 0.764 62 L CB -0.415 41.629 42.059 -0.025 0.000 0.897 62 L HN -0.408 7.814 8.230 -0.013 0.000 0.436 63 R N -2.256 118.234 120.500 -0.017 0.000 2.064 63 R HA 0.001 4.330 4.340 -0.018 0.000 0.221 63 R C 0.210 176.503 176.300 -0.012 0.000 1.136 63 R CA -0.005 56.085 56.100 -0.016 0.000 0.980 63 R CB 0.737 31.027 30.300 -0.016 0.000 0.876 63 R HN -0.359 7.864 8.270 -0.016 0.038 0.437 64 G N -1.458 107.335 108.800 -0.010 0.000 2.828 64 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.262 64 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.262 64 G C -1.064 173.832 174.900 -0.007 0.000 1.033 64 G CA 0.162 45.257 45.100 -0.008 0.000 1.248 64 G HN -0.603 7.680 8.290 -0.010 0.000 0.551 65 E N 3.214 123.410 120.200 -0.007 0.000 3.454 65 E HA 0.097 4.444 4.350 -0.006 0.000 0.208 65 E C -0.305 176.292 176.600 -0.005 0.000 1.153 65 E CA 0.253 56.649 56.400 -0.006 0.000 1.553 65 E CB 1.887 31.584 29.700 -0.006 0.000 1.423 65 E HN 0.460 8.816 8.360 -0.006 0.000 0.662 66 M N -0.272 119.325 119.600 -0.004 0.000 2.151 66 M HA 0.203 4.681 4.480 -0.003 0.000 0.229 66 M C -1.988 174.310 176.300 -0.003 0.000 1.029 66 M CA 0.183 55.481 55.300 -0.003 0.000 0.765 66 M CB 1.566 34.165 32.600 -0.003 0.000 1.969 66 M HN -0.105 8.182 8.290 -0.005 0.000 0.352 67 S N -0.642 115.056 115.700 -0.003 0.000 2.820 67 S HA 0.183 4.652 4.470 -0.002 0.000 0.265 67 S C -0.473 174.126 174.600 -0.002 0.000 1.043 67 S CA 0.480 58.678 58.200 -0.003 0.000 1.245 67 S CB 0.312 63.510 63.200 -0.004 0.000 1.187 67 S HN 0.112 8.420 8.310 -0.003 0.000 0.673 68 Q N 0.049 119.847 119.800 -0.002 0.000 2.644 68 Q HA 0.150 4.489 4.340 -0.002 0.000 0.220 68 Q C 0.467 176.466 176.000 -0.001 0.000 0.866 68 Q CA 1.677 57.479 55.803 -0.002 0.000 0.915 68 Q CB 0.624 29.360 28.738 -0.002 0.000 1.191 68 Q HN -0.140 8.129 8.270 -0.002 0.000 0.641 69 R N -1.382 119.117 120.500 -0.001 0.000 2.125 69 R HA 0.023 4.363 4.340 -0.001 0.000 0.195 69 R C 1.935 178.235 176.300 -0.001 0.000 1.138 69 R CA 1.653 57.752 56.100 -0.001 0.000 1.123 69 R CB 0.390 30.689 30.300 -0.001 0.000 1.049 69 R HN -0.140 8.129 8.270 -0.002 0.000 0.503 70 E N -1.005 119.194 120.200 -0.001 0.000 2.516 70 E HA -0.142 4.208 4.350 -0.000 0.000 0.199 70 E C 1.677 178.277 176.600 -0.000 0.000 1.069 70 E CA 1.250 57.650 56.400 -0.001 0.000 0.876 70 E CB -0.209 29.490 29.700 -0.001 0.000 0.843 70 E HN 0.299 8.658 8.360 -0.001 0.000 0.530 71 L N 0.270 121.493 121.223 -0.000 0.000 2.068 71 L HA -0.097 4.243 4.340 0.000 0.000 0.204 71 L C 1.201 178.072 176.870 0.001 0.000 1.076 71 L CA 2.128 56.968 54.840 0.000 0.000 0.753 71 L CB -0.009 42.050 42.059 -0.000 0.000 0.910 71 L HN -0.394 7.774 8.230 -0.001 0.062 0.439 72 K N -2.106 118.295 120.400 0.001 0.000 2.127 72 K HA -0.527 3.794 4.320 0.002 0.000 0.212 72 K C 1.512 178.114 176.600 0.002 0.000 1.050 72 K CA 3.470 59.758 56.287 0.002 0.000 0.929 72 K CB -0.479 32.022 32.500 0.001 0.000 0.715 72 K HN 0.108 8.358 8.250 0.001 0.000 0.457 73 N N -4.090 114.611 118.700 0.002 0.000 2.207 73 N HA -0.206 4.536 4.740 0.002 0.000 0.182 73 N C 1.577 177.089 175.510 0.002 0.000 1.020 73 N CA 2.222 55.273 53.050 0.002 0.000 0.858 73 N CB -0.118 38.369 38.487 0.001 0.000 0.991 73 N HN -0.016 8.342 8.380 0.001 0.023 0.427 74 E N -1.571 118.630 120.200 0.002 0.000 2.130 74 E HA -0.281 4.071 4.350 0.002 0.000 0.196 74 E C 1.121 177.723 176.600 0.003 0.000 0.998 74 E CA 1.986 58.387 56.400 0.002 0.000 0.806 74 E CB 0.328 30.029 29.700 0.002 0.000 0.738 74 E HN -0.250 8.111 8.360 0.001 0.000 0.459 75 L N -7.000 114.225 121.223 0.004 0.000 2.746 75 L HA 0.327 4.670 4.340 0.005 0.000 0.230 75 L C 0.593 177.466 176.870 0.005 0.000 1.034 75 L CA 0.594 55.437 54.840 0.005 0.000 0.922 75 L CB 1.555 43.618 42.059 0.006 0.000 1.496 75 L HN -0.814 7.398 8.230 0.003 0.021 0.498 76 G N -0.088 108.714 108.800 0.005 0.000 3.043 76 G HA2 -0.257 3.844 3.960 0.004 0.000 0.239 76 G HA3 -0.257 3.706 3.960 0.005 0.000 0.239 76 G C -0.795 174.108 174.900 0.005 0.000 1.042 76 G CA -0.152 44.951 45.100 0.005 0.000 1.189 76 G HN -0.421 7.871 8.290 0.004 0.000 0.578 77 A N 0.355 123.177 122.820 0.004 0.000 2.427 77 A HA 0.305 4.629 4.320 0.005 0.000 0.225 77 A C -0.512 177.074 177.584 0.003 0.000 1.257 77 A CA -0.760 51.280 52.037 0.005 0.000 0.985 77 A CB 1.036 20.039 19.000 0.005 0.000 1.136 77 A HN 0.345 8.497 8.150 0.004 0.000 0.538 78 G N -1.596 107.206 108.800 0.003 0.000 2.746 78 G HA2 -0.255 3.706 3.960 0.002 0.000 0.685 78 G HA3 -0.255 3.706 3.960 0.002 0.000 0.685 78 G C -0.486 174.415 174.900 0.001 0.000 1.350 78 G CA -0.586 44.515 45.100 0.002 0.000 0.837 78 G HN -0.674 7.617 8.290 0.003 0.000 0.564 79 I N -0.100 120.471 120.570 0.001 0.000 3.030 79 I HA -0.215 3.955 4.170 -0.000 0.000 0.270 79 I C 1.391 177.507 176.117 -0.000 0.000 1.211 79 I CA 1.560 62.860 61.300 -0.000 0.000 1.479 79 I CB 0.282 38.282 38.000 -0.000 0.000 1.105 79 I HN 0.144 8.355 8.210 0.001 0.000 0.447 80 A N -0.641 122.179 122.820 -0.000 0.000 1.969 80 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 80 A C 2.024 179.607 177.584 -0.001 0.000 1.169 80 A CA 2.965 55.002 52.037 -0.001 0.000 0.635 80 A CB -0.314 18.685 19.000 -0.001 0.000 0.810 80 A HN -0.026 8.124 8.150 0.000 0.000 0.445 81 T N -2.096 112.458 114.554 -0.000 0.000 2.894 81 T HA -0.221 4.128 4.350 -0.001 0.000 0.258 81 T C 1.844 176.544 174.700 -0.000 0.000 1.043 81 T CA 3.171 65.270 62.100 -0.000 0.000 1.141 81 T CB 0.038 68.907 68.868 0.001 0.000 0.873 81 T HN -0.160 8.080 8.240 0.000 0.000 0.449 82 I N -3.152 117.418 120.570 -0.000 0.000 2.830 82 I HA -0.059 4.111 4.170 -0.000 0.000 0.263 82 I C 0.817 176.934 176.117 -0.002 0.000 1.230 82 I CA 2.420 63.720 61.300 -0.000 0.000 1.480 82 I CB -0.620 37.380 38.000 -0.000 0.000 1.095 82 I HN -0.756 7.454 8.210 0.000 0.000 0.455 83 T N -4.543 110.010 114.554 -0.002 0.000 3.018 83 T HA 0.204 4.553 4.350 -0.003 0.000 0.246 83 T C 1.077 175.776 174.700 -0.003 0.000 1.026 83 T CA 1.030 63.129 62.100 -0.002 0.000 1.081 83 T CB 2.208 71.075 68.868 -0.002 0.000 0.970 83 T HN -0.603 7.600 8.240 -0.002 0.036 0.475 84 R N 1.752 122.250 120.500 -0.003 0.000 2.148 84 R HA -0.089 4.249 4.340 -0.004 0.000 0.223 84 R C 1.915 178.212 176.300 -0.005 0.000 1.088 84 R CA 2.803 58.900 56.100 -0.004 0.000 0.985 84 R CB -0.755 29.543 30.300 -0.004 0.000 0.880 84 R HN -0.604 7.665 8.270 -0.003 0.000 0.451 85 G N -1.433 107.365 108.800 -0.004 0.000 2.432 85 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.219 85 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.219 85 G C 0.651 175.549 174.900 -0.004 0.000 1.135 85 G CA 1.590 46.687 45.100 -0.004 0.000 0.767 85 G HN -0.325 7.938 8.290 -0.003 0.025 0.550 86 S N 0.664 116.362 115.700 -0.004 0.000 2.368 86 S HA -0.374 4.093 4.470 -0.004 0.000 0.225 86 S C 1.568 176.165 174.600 -0.004 0.000 1.030 86 S CA 3.077 61.274 58.200 -0.004 0.000 0.999 86 S CB -0.335 62.862 63.200 -0.004 0.000 0.844 86 S HN -0.808 7.374 8.310 -0.004 0.126 0.459 87 N N -0.306 118.391 118.700 -0.005 0.000 2.272 87 N HA -0.247 4.490 4.740 -0.005 0.000 0.185 87 N C 1.432 176.939 175.510 -0.006 0.000 1.014 87 N CA 2.477 55.523 53.050 -0.005 0.000 0.870 87 N CB 0.007 38.490 38.487 -0.006 0.000 0.975 87 N HN -0.467 7.825 8.380 -0.005 0.086 0.433 88 S N 0.168 115.864 115.700 -0.007 0.000 2.368 88 S HA -0.253 4.210 4.470 -0.012 0.000 0.224 88 S C 1.641 176.237 174.600 -0.006 0.000 1.029 88 S CA 2.568 60.763 58.200 -0.009 0.000 0.988 88 S CB -0.021 63.173 63.200 -0.011 0.000 0.838 88 S HN -0.731 7.437 8.310 -0.007 0.138 0.462 89 L N 0.910 122.131 121.223 -0.003 0.000 2.042 89 L HA -0.285 4.058 4.340 0.003 0.000 0.210 89 L C 1.737 178.607 176.870 0.000 0.000 1.076 89 L CA 2.597 57.437 54.840 0.000 0.000 0.749 89 L CB -0.092 41.967 42.059 -0.001 0.000 0.893 89 L HN -0.523 7.705 8.230 -0.003 0.000 0.432 90 K N -3.997 116.402 120.400 -0.002 0.000 2.280 90 K HA -0.263 4.056 4.320 -0.001 0.000 0.202 90 K C 1.214 177.813 176.600 -0.002 0.000 1.047 90 K CA 2.135 58.421 56.287 -0.002 0.000 0.942 90 K CB -0.416 32.082 32.500 -0.003 0.000 0.739 90 K HN -0.251 7.998 8.250 -0.003 0.000 0.457 91 A N -2.405 120.412 122.820 -0.004 0.000 1.911 91 A HA 0.097 4.414 4.320 -0.005 0.000 0.212 91 A C 0.432 178.013 177.584 -0.004 0.000 1.189 91 A CA 0.467 52.500 52.037 -0.006 0.000 0.639 91 A CB 0.567 19.561 19.000 -0.010 0.000 0.839 91 A HN -0.701 7.404 8.150 -0.005 0.043 0.449 92 A N 0.907 123.726 122.820 -0.002 0.000 2.492 92 A HA 0.022 4.341 4.320 -0.002 0.000 0.236 92 A C -2.117 175.472 177.584 0.008 0.000 1.078 92 A CA -0.810 51.229 52.037 0.003 0.000 0.773 92 A CB -0.734 18.273 19.000 0.011 0.000 1.023 92 A HN -0.660 7.489 8.150 -0.002 0.000 0.504 93 P HA 0.151 4.578 4.420 0.010 0.000 0.279 93 P C -0.911 176.403 177.300 0.024 0.000 1.276 93 P CA -1.138 61.971 63.100 0.015 0.000 0.801 93 P CB 0.993 32.701 31.700 0.013 0.000 1.127 94 V N 0.659 120.587 119.914 0.023 0.000 2.992 94 V HA -0.161 3.977 4.120 0.029 0.000 0.250 94 V C 2.025 178.142 176.094 0.038 0.000 1.090 94 V CA 2.130 64.446 62.300 0.027 0.000 1.101 94 V CB -0.055 31.779 31.823 0.019 0.000 0.743 94 V HN 0.143 8.344 8.190 0.018 0.000 0.468 95 E N 0.102 120.324 120.200 0.036 0.000 2.077 95 E HA -0.215 4.160 4.350 0.042 0.000 0.193 95 E C 1.492 178.133 176.600 0.068 0.000 0.989 95 E CA 2.815 59.241 56.400 0.043 0.000 0.800 95 E CB -0.378 29.340 29.700 0.031 0.000 0.746 95 E HN 0.145 8.522 8.360 0.028 0.000 0.452 96 L N -4.670 116.597 121.223 0.072 0.000 2.513 96 L HA 0.089 4.518 4.340 0.149 0.000 0.222 96 L C 1.433 178.403 176.870 0.167 0.000 1.096 96 L CA 0.577 55.487 54.840 0.116 0.000 0.857 96 L CB -0.093 42.004 42.059 0.063 0.000 1.026 96 L HN -0.450 7.812 8.230 0.054 0.000 0.469 97 R N -0.008 120.555 120.500 0.105 0.000 2.148 97 R HA -0.289 4.117 4.340 0.110 0.000 0.227 97 R C 1.695 178.043 176.300 0.080 0.000 1.103 97 R CA 2.038 58.191 56.100 0.088 0.000 0.983 97 R CB -1.079 29.249 30.300 0.047 0.000 0.874 97 R HN -0.533 7.688 8.270 0.076 0.095 0.451 98 Q N -0.187 119.665 119.800 0.087 0.000 2.096 98 Q HA -0.298 4.260 4.340 0.037 -0.196 0.204 98 Q C 2.029 178.089 176.000 0.099 0.000 0.982 98 Q CA 2.817 58.663 55.803 0.073 0.000 0.850 98 Q CB -0.263 28.521 28.738 0.077 0.000 0.901 98 Q HN -0.314 7.985 8.270 0.087 0.023 0.422 99 W N 0.073 121.376 121.300 0.005 0.000 2.374 99 W HA -0.300 4.365 4.660 0.009 0.000 0.288 99 W C 1.216 177.739 176.519 0.008 0.000 1.218 99 W CA 3.092 60.442 57.345 0.008 0.000 1.245 99 W CB -0.313 29.153 29.460 0.011 0.000 1.126 99 W HN -0.754 7.489 8.180 0.289 0.111 0.545 100 L N -2.655 118.530 121.223 -0.064 0.000 2.081 100 L HA -0.513 3.525 4.340 -0.503 0.000 0.212 100 L C 2.446 179.137 176.870 -0.300 0.000 1.080 100 L CA 3.300 57.981 54.840 -0.264 0.000 0.754 100 L CB -0.324 41.698 42.059 -0.061 0.000 0.893 100 L HN -0.655 7.559 8.230 0.157 0.110 0.433 101 E N -1.724 118.372 120.200 -0.174 0.000 2.106 101 E HA -0.341 3.932 4.350 -0.127 0.000 0.192 101 E C 2.177 178.666 176.600 -0.185 0.000 0.984 101 E CA 2.877 59.195 56.400 -0.137 0.000 0.806 101 E CB -0.545 29.115 29.700 -0.066 0.000 0.750 101 E HN -0.624 7.562 8.360 -0.100 0.115 0.458 102 E N -3.043 117.016 120.200 -0.235 0.000 2.267 102 E HA -0.180 4.099 4.350 -0.118 0.000 0.197 102 E C 1.368 177.758 176.600 -0.351 0.000 0.998 102 E CA 2.726 58.987 56.400 -0.232 0.000 0.830 102 E CB 0.220 29.829 29.700 -0.150 0.000 0.751 102 E HN -0.422 7.708 8.360 -0.216 0.100 0.491 103 V N -7.676 111.904 119.914 -0.557 0.000 3.346 103 V HA 0.261 4.192 4.120 -0.315 0.000 0.309 103 V C -0.204 175.704 176.094 -0.310 0.000 1.457 103 V CA -0.855 61.150 62.300 -0.491 0.000 1.069 103 V CB 0.579 31.883 31.823 -0.866 0.000 0.944 103 V HN -0.598 7.047 8.190 -0.639 0.162 0.449 104 L N 1.624 122.699 121.223 -0.246 0.000 2.356 104 L HA 0.200 4.457 4.340 -0.138 0.000 0.193 104 L C 1.481 178.286 176.870 -0.109 0.000 1.087 104 L CA 1.329 56.078 54.840 -0.152 0.000 0.817 104 L CB 0.358 42.338 42.059 -0.132 0.000 1.035 104 L HN -0.736 7.220 8.230 -0.260 0.118 0.482 105 L N -1.220 119.941 121.223 -0.103 0.000 2.012 105 L HA -0.416 3.890 4.340 -0.057 0.000 0.210 105 L C 1.759 178.591 176.870 -0.064 0.000 1.073 105 L CA 3.168 57.966 54.840 -0.071 0.000 0.748 105 L CB -0.009 42.012 42.059 -0.063 0.000 0.891 105 L HN -0.568 7.589 8.230 -0.122 0.000 0.431 106 K N -2.129 118.224 120.400 -0.077 0.000 2.102 106 K HA -0.061 4.233 4.320 -0.042 0.000 0.206 106 K C -0.003 176.561 176.600 -0.060 0.000 1.031 106 K CA 0.202 56.455 56.287 -0.058 0.000 0.962 106 K CB 0.893 33.362 32.500 -0.052 0.000 0.811 106 K HN -0.086 8.103 8.250 -0.102 0.000 0.453 107 S N 0.000 115.650 115.700 -0.084 0.000 2.498 107 S HA 0.000 4.516 4.470 -0.098 -0.105 0.327 107 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 107 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 107 S HN 0.000 8.241 8.310 -0.114 0.000 0.517