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 2knb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVFVRFNSS YGFPVEVDSD TSIFQLKEVV AKRQGVPADQ LRVIFAGKEL DATA SEQUENCE QNHLTVQNCD LEQQSIVHIV QRPQRK 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 4.442 4.480 -0.064 0.000 0.000 1 M C 0.000 176.232 176.300 -0.113 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.071 0.000 0.000 2 I N 3.608 124.087 120.570 -0.152 0.000 2.336 2 I HA 0.679 4.907 4.170 -0.231 -0.196 0.292 2 I C -1.388 174.501 176.117 -0.380 0.000 0.991 2 I CA -2.590 58.551 61.300 -0.264 0.000 1.227 2 I CB 0.936 38.758 38.000 -0.297 0.000 1.366 2 I HN 0.899 9.495 8.210 -0.125 -0.461 0.466 3 V N 2.099 121.764 119.914 -0.415 0.000 2.656 3 V HA 0.785 4.810 4.120 -0.379 -0.132 0.307 3 V C -1.643 174.184 176.094 -0.445 0.000 1.051 3 V CA -3.071 58.999 62.300 -0.384 0.000 0.893 3 V CB 2.836 34.528 31.823 -0.219 0.000 0.999 3 V HN 0.658 8.643 8.190 -0.342 0.000 0.426 4 F N 4.443 124.361 119.950 -0.053 0.000 2.405 4 F HA 0.337 5.017 4.527 -0.060 -0.189 0.355 4 F C -0.562 175.138 175.800 -0.167 0.000 1.121 4 F CA -1.456 56.497 58.000 -0.079 0.000 1.112 4 F CB 0.803 39.778 39.000 -0.042 0.000 1.126 4 F HN 0.848 9.037 8.300 -0.005 0.108 0.481 5 V N 3.575 123.377 119.914 -0.188 0.000 2.407 5 V HA 0.209 4.348 4.120 -0.168 -0.120 0.278 5 V C -1.392 174.234 176.094 -0.780 0.000 1.037 5 V CA -0.481 61.590 62.300 -0.381 0.000 0.900 5 V CB 0.987 32.646 31.823 -0.274 0.000 0.983 5 V HN 1.010 8.974 8.190 -0.198 0.107 0.459 6 R N 7.615 127.899 120.500 -0.360 0.000 2.360 6 R HA 0.358 4.379 4.340 -0.531 0.000 0.318 6 R C -2.172 174.078 176.300 -0.084 0.000 0.950 6 R CA -1.469 54.466 56.100 -0.275 0.000 0.837 6 R CB 2.929 33.203 30.300 -0.042 0.000 1.165 6 R HN 0.552 8.725 8.270 -0.163 0.000 0.458 7 F N 8.959 128.799 119.950 -0.183 0.000 2.300 7 F HA 0.605 5.283 4.527 -0.211 -0.278 0.364 7 F C -0.213 175.571 175.800 -0.027 0.000 1.090 7 F CA -2.601 55.345 58.000 -0.089 0.000 1.200 7 F CB 0.749 39.795 39.000 0.076 0.000 1.493 7 F HN -0.127 8.177 8.300 0.007 0.000 0.518 8 N N 4.783 123.356 118.700 -0.212 0.000 2.681 8 N HA -0.488 4.429 4.740 0.294 0.000 0.250 8 N C -1.666 173.854 175.510 0.017 0.000 1.133 8 N CA 1.221 54.254 53.050 -0.028 0.000 0.732 8 N CB -0.438 37.886 38.487 -0.272 0.000 1.107 8 N HN 0.048 8.244 8.380 -0.308 0.000 0.559 9 S N -1.808 113.897 115.700 0.009 0.000 2.767 9 S HA 0.226 4.719 4.470 0.037 0.000 0.300 9 S C -0.238 174.343 174.600 -0.031 0.000 1.123 9 S CA -1.298 56.886 58.200 -0.028 0.000 0.992 9 S CB 2.917 65.995 63.200 -0.202 0.000 1.138 9 S HN -0.178 8.077 8.310 0.009 0.061 0.550 10 S N 0.114 115.842 115.700 0.046 0.000 2.406 10 S HA 0.066 4.552 4.470 0.026 0.000 0.224 10 S C 0.450 175.103 174.600 0.088 0.000 1.030 10 S CA 2.268 60.517 58.200 0.081 0.000 0.958 10 S CB 0.434 63.721 63.200 0.144 0.000 0.811 10 S HN 0.331 8.722 8.310 0.135 0.000 0.489 11 Y N -0.568 119.755 120.300 0.038 0.000 2.518 11 Y HA 0.271 4.808 4.550 -0.021 0.000 0.332 11 Y C -1.560 174.342 175.900 0.003 0.000 1.276 11 Y CA -2.183 55.928 58.100 0.019 0.000 1.418 11 Y CB 0.703 39.196 38.460 0.054 0.000 1.527 11 Y HN -0.627 7.834 8.280 0.301 0.000 0.549 12 G N -2.185 106.649 108.800 0.058 0.000 2.719 12 G HA2 0.334 4.129 3.960 -0.521 0.000 0.298 12 G HA3 0.334 4.249 3.960 -0.076 0.000 0.298 12 G C -2.067 172.928 174.900 0.157 0.000 1.433 12 G CA -0.841 44.178 45.100 -0.136 0.000 1.034 12 G HN -0.157 8.299 8.290 0.277 0.000 0.517 13 F N -0.324 119.788 119.950 0.269 0.000 2.396 13 F HA 0.372 5.100 4.527 0.335 0.000 0.343 13 F C -2.090 173.839 175.800 0.215 0.000 1.104 13 F CA -3.929 54.234 58.000 0.272 0.000 1.161 13 F CB 0.141 39.253 39.000 0.186 0.000 1.146 13 F HN 0.325 7.786 8.300 -1.398 0.000 0.522 14 P HA 0.332 4.762 4.420 -0.307 -0.195 0.282 14 P C -0.897 176.404 177.300 0.003 0.000 1.262 14 P CA -0.629 62.453 63.100 -0.028 0.000 0.773 14 P CB 0.233 31.897 31.700 -0.061 0.000 0.879 15 V N 5.615 125.484 119.914 -0.074 0.000 2.495 15 V HA 0.150 4.276 4.120 0.010 0.000 0.298 15 V C -1.217 174.823 176.094 -0.089 0.000 1.031 15 V CA -1.310 60.972 62.300 -0.030 0.000 0.871 15 V CB 2.912 34.743 31.823 0.015 0.000 0.988 15 V HN 1.015 8.984 8.190 -0.179 0.114 0.432 16 E N 8.734 128.896 120.200 -0.062 0.000 2.105 16 E HA 0.352 4.846 4.350 -0.093 -0.199 0.285 16 E C -0.646 175.918 176.600 -0.060 0.000 1.055 16 E CA -0.558 55.801 56.400 -0.069 0.000 0.843 16 E CB 0.102 29.772 29.700 -0.049 0.000 1.067 16 E HN 0.314 8.652 8.360 -0.038 0.000 0.398 17 V N 3.100 122.971 119.914 -0.071 0.000 3.229 17 V HA 0.785 4.874 4.120 -0.052 0.000 0.310 17 V C -1.618 174.443 176.094 -0.055 0.000 1.206 17 V CA -2.515 59.748 62.300 -0.061 0.000 1.051 17 V CB 4.093 35.874 31.823 -0.069 0.000 1.183 17 V HN 0.725 8.754 8.190 -0.087 0.109 0.466 18 D N -2.024 118.347 120.400 -0.049 0.000 2.687 18 D HA 0.268 4.884 4.640 -0.040 0.000 0.264 18 D C 0.334 176.611 176.300 -0.039 0.000 1.091 18 D CA -1.723 52.253 54.000 -0.040 0.000 1.123 18 D CB 2.526 43.306 40.800 -0.034 0.000 1.407 18 D HN 0.454 8.795 8.370 -0.049 0.000 0.591 19 S N -1.705 113.976 115.700 -0.030 0.000 2.402 19 S HA -0.196 4.257 4.470 -0.029 0.000 0.229 19 S C 0.336 174.922 174.600 -0.024 0.000 1.021 19 S CA 3.133 61.317 58.200 -0.025 0.000 0.974 19 S CB -0.230 62.960 63.200 -0.017 0.000 0.800 19 S HN 0.350 8.644 8.310 -0.027 0.000 0.484 20 D N -1.322 119.063 120.400 -0.024 0.000 2.339 20 D HA 0.170 4.799 4.640 -0.019 0.000 0.217 20 D C -1.035 175.245 176.300 -0.033 0.000 1.050 20 D CA -0.696 53.289 54.000 -0.024 0.000 0.856 20 D CB 0.741 41.529 40.800 -0.020 0.000 0.922 20 D HN -0.048 8.677 8.370 -0.025 -0.371 0.518 21 T N 3.183 117.714 114.554 -0.037 0.000 2.902 21 T HA -0.113 4.378 4.350 -0.044 -0.168 0.301 21 T C -0.044 174.632 174.700 -0.038 0.000 1.012 21 T CA 1.606 63.681 62.100 -0.041 0.000 1.151 21 T CB 0.179 69.020 68.868 -0.044 0.000 0.946 21 T HN -0.776 7.273 8.240 -0.037 0.170 0.542 22 S N 5.851 121.528 115.700 -0.038 0.000 2.646 22 S HA 0.466 5.065 4.470 -0.035 -0.150 0.276 22 S C 1.394 176.003 174.600 0.015 0.000 1.222 22 S CA -1.418 56.765 58.200 -0.029 0.000 1.014 22 S CB 2.093 65.255 63.200 -0.063 0.000 0.991 22 S HN 0.649 9.360 8.310 -0.043 -0.427 0.533 23 I N 2.066 122.655 120.570 0.031 0.000 2.248 23 I HA -0.411 3.778 4.170 0.032 0.000 0.248 23 I C 1.541 177.741 176.117 0.140 0.000 1.107 23 I CA 1.572 62.906 61.300 0.057 0.000 1.373 23 I CB -1.431 36.596 38.000 0.046 0.000 1.055 23 I HN 0.731 8.949 8.210 0.013 0.000 0.418 24 F N 0.408 120.335 119.950 -0.038 0.000 2.091 24 F HA -0.373 4.241 4.527 -0.010 -0.093 0.299 24 F C 2.163 177.947 175.800 -0.027 0.000 1.103 24 F CA 2.442 60.425 58.000 -0.028 0.000 1.228 24 F CB -0.973 38.002 39.000 -0.040 0.000 0.984 24 F HN -0.516 7.903 8.300 0.208 0.006 0.477 25 Q N -1.459 118.377 119.800 0.061 0.000 2.050 25 Q HA -0.384 4.010 4.340 -0.177 -0.160 0.202 25 Q C 2.493 178.486 176.000 -0.013 0.000 0.980 25 Q CA 2.796 58.560 55.803 -0.066 0.000 0.840 25 Q CB -0.210 28.485 28.738 -0.071 0.000 0.898 25 Q HN -0.596 7.635 8.270 0.088 0.092 0.424 26 L N -0.872 120.363 121.223 0.020 0.000 2.127 26 L HA -0.351 3.995 4.340 0.010 0.000 0.211 26 L C 1.628 178.532 176.870 0.056 0.000 1.089 26 L CA 2.903 57.758 54.840 0.025 0.000 0.757 26 L CB -0.280 41.786 42.059 0.012 0.000 0.899 26 L HN -0.591 7.654 8.230 0.025 0.000 0.434 27 K N -1.289 119.169 120.400 0.096 0.000 2.057 27 K HA -0.408 3.973 4.320 0.103 0.000 0.206 27 K C 2.341 178.995 176.600 0.091 0.000 1.050 27 K CA 3.953 60.313 56.287 0.122 0.000 0.935 27 K CB -0.248 32.369 32.500 0.196 0.000 0.715 27 K HN -0.104 8.110 8.250 0.122 0.109 0.439 28 E N -0.226 120.011 120.200 0.060 0.000 2.160 28 E HA -0.385 3.974 4.350 0.015 0.000 0.195 28 E C 2.086 178.672 176.600 -0.024 0.000 0.991 28 E CA 3.178 59.571 56.400 -0.012 0.000 0.810 28 E CB -0.271 29.354 29.700 -0.125 0.000 0.742 28 E HN -0.203 8.124 8.360 0.071 0.076 0.466 29 V N -1.414 118.493 119.914 -0.011 0.000 2.332 29 V HA -0.352 3.747 4.120 -0.034 0.000 0.248 29 V C 2.194 178.279 176.094 -0.016 0.000 1.055 29 V CA 3.891 66.184 62.300 -0.011 0.000 1.038 29 V CB -0.835 31.000 31.823 0.020 0.000 0.651 29 V HN -0.161 7.915 8.190 -0.000 0.114 0.450 30 V N -1.218 118.702 119.914 0.010 0.000 2.649 30 V HA -0.366 3.719 4.120 -0.059 0.000 0.248 30 V C 1.236 177.263 176.094 -0.112 0.000 1.054 30 V CA 3.060 65.337 62.300 -0.039 0.000 1.073 30 V CB -0.908 30.926 31.823 0.020 0.000 0.699 30 V HN -0.672 7.436 8.190 0.036 0.104 0.463 31 A N 1.218 124.008 122.820 -0.050 0.000 1.883 31 A HA -0.191 4.202 4.320 -0.053 -0.104 0.217 31 A C 2.065 179.608 177.584 -0.068 0.000 1.186 31 A CA 3.217 55.228 52.037 -0.044 0.000 0.624 31 A CB -0.377 18.627 19.000 0.006 0.000 0.822 31 A HN 0.157 8.209 8.150 -0.011 0.091 0.444 32 K N -3.017 117.342 120.400 -0.068 0.000 2.365 32 K HA -0.218 4.066 4.320 -0.061 0.000 0.199 32 K C 1.547 178.089 176.600 -0.096 0.000 1.045 32 K CA 2.345 58.589 56.287 -0.072 0.000 0.962 32 K CB -0.329 32.132 32.500 -0.066 0.000 0.759 32 K HN -0.000 8.214 8.250 -0.059 0.000 0.469 33 R N -1.186 119.236 120.500 -0.130 0.000 2.080 33 R HA -0.099 4.151 4.340 -0.149 0.000 0.222 33 R C 1.682 177.869 176.300 -0.190 0.000 1.107 33 R CA 2.189 58.186 56.100 -0.173 0.000 0.980 33 R CB 0.606 30.765 30.300 -0.235 0.000 0.879 33 R HN -0.387 7.641 8.270 -0.126 0.167 0.439 34 Q N -4.253 115.412 119.800 -0.226 0.000 2.319 34 Q HA 0.097 4.318 4.340 -0.199 0.000 0.209 34 Q C 0.382 176.304 176.000 -0.131 0.000 0.884 34 Q CA -0.592 55.070 55.803 -0.234 0.000 0.938 34 Q CB 0.698 29.160 28.738 -0.459 0.000 1.098 34 Q HN -0.075 8.059 8.270 -0.227 0.000 0.517 35 G N 0.369 109.109 108.800 -0.100 0.000 2.298 35 G HA2 -0.394 3.571 3.960 -0.048 0.000 0.287 35 G HA3 -0.394 3.539 3.960 -0.045 0.000 0.287 35 G C -1.234 173.646 174.900 -0.033 0.000 1.075 35 G CA 0.699 45.766 45.100 -0.054 0.000 0.960 35 G HN -0.316 7.858 8.290 -0.112 0.048 0.502 36 V N 0.342 120.235 119.914 -0.036 0.000 2.588 36 V HA 0.361 4.491 4.120 0.018 0.000 0.304 36 V C -2.344 173.764 176.094 0.024 0.000 1.042 36 V CA -3.912 58.391 62.300 0.005 0.000 0.877 36 V CB 2.755 34.592 31.823 0.022 0.000 0.996 36 V HN -0.585 7.570 8.190 -0.058 0.000 0.425 37 P HA -0.081 4.369 4.420 0.050 0.000 0.261 37 P C -0.219 177.126 177.300 0.076 0.000 1.173 37 P CA 0.531 63.663 63.100 0.053 0.000 0.760 37 P CB 0.164 31.893 31.700 0.048 0.000 0.783 38 A N 4.960 127.846 122.820 0.110 0.000 2.067 38 A HA -0.288 4.117 4.320 0.142 0.000 0.219 38 A C 0.917 178.579 177.584 0.132 0.000 1.158 38 A CA 2.366 54.505 52.037 0.171 0.000 0.661 38 A CB -0.321 18.870 19.000 0.318 0.000 0.801 38 A HN 0.474 8.688 8.150 0.107 0.000 0.452 39 D N -6.890 113.561 120.400 0.086 0.000 2.363 39 D HA -0.182 4.429 4.640 -0.047 0.000 0.220 39 D C 0.095 176.402 176.300 0.012 0.000 0.994 39 D CA 1.296 55.304 54.000 0.013 0.000 0.890 39 D CB -1.146 39.661 40.800 0.012 0.000 0.906 39 D HN 0.223 8.614 8.370 0.097 0.038 0.530 40 Q N -3.037 116.786 119.800 0.040 0.000 2.194 40 Q HA 0.254 4.609 4.340 0.024 0.000 0.214 40 Q C -1.469 174.564 176.000 0.056 0.000 0.838 40 Q CA -0.755 55.072 55.803 0.040 0.000 0.972 40 Q CB 1.242 30.008 28.738 0.047 0.000 1.131 40 Q HN -0.557 7.560 8.270 0.058 0.188 0.498 41 L N -0.236 121.026 121.223 0.064 0.000 2.309 41 L HA 0.348 4.887 4.340 0.098 -0.140 0.282 41 L C -1.328 175.573 176.870 0.051 0.000 1.036 41 L CA -0.646 54.244 54.840 0.084 0.000 0.806 41 L CB 1.483 43.611 42.059 0.115 0.000 1.220 41 L HN -0.798 7.298 8.230 0.059 0.169 0.429 42 R N -0.855 119.670 120.500 0.041 0.000 2.807 42 R HA 0.388 4.742 4.340 0.025 0.000 0.276 42 R C -1.997 174.319 176.300 0.026 0.000 0.979 42 R CA -3.031 53.084 56.100 0.025 0.000 0.928 42 R CB 3.665 33.974 30.300 0.015 0.000 1.191 42 R HN 0.854 9.149 8.270 0.042 0.000 0.471 43 V N 1.965 121.903 119.914 0.040 0.000 2.448 43 V HA 0.339 4.613 4.120 0.039 -0.131 0.295 43 V C -1.248 174.899 176.094 0.088 0.000 1.025 43 V CA -0.442 61.891 62.300 0.055 0.000 0.859 43 V CB 1.405 33.261 31.823 0.055 0.000 0.988 43 V HN 0.613 8.826 8.190 0.039 0.000 0.431 44 I N 6.278 126.922 120.570 0.124 0.000 2.406 44 I HA 0.559 4.981 4.170 0.138 -0.169 0.290 44 I C -1.965 174.304 176.117 0.253 0.000 0.999 44 I CA -1.251 60.147 61.300 0.163 0.000 1.124 44 I CB 2.166 40.261 38.000 0.160 0.000 1.289 44 I HN 1.004 9.166 8.210 0.113 0.116 0.441 45 F N 8.192 128.168 119.950 0.043 0.000 2.539 45 F HA 0.493 5.046 4.527 0.044 0.000 0.328 45 F C -1.194 174.621 175.800 0.024 0.000 1.148 45 F CA -1.642 56.380 58.000 0.037 0.000 0.940 45 F CB 3.524 42.545 39.000 0.034 0.000 1.194 45 F HN 0.916 9.247 8.300 0.231 0.107 0.438 46 A N 7.893 130.417 122.820 -0.494 0.000 2.739 46 A HA -0.334 3.762 4.320 -0.374 0.000 0.296 46 A C 0.051 177.503 177.584 -0.220 0.000 1.488 46 A CA 0.378 52.128 52.037 -0.478 0.000 0.746 46 A CB -2.057 16.486 19.000 -0.760 0.000 1.047 46 A HN 0.780 8.753 8.150 -0.295 0.000 0.477 47 G N -5.177 103.553 108.800 -0.117 0.000 2.168 47 G HA2 -0.320 3.615 3.960 -0.042 0.000 0.257 47 G HA3 -0.320 3.597 3.960 -0.073 0.000 0.257 47 G C -0.946 173.933 174.900 -0.035 0.000 0.997 47 G CA 0.157 45.219 45.100 -0.064 0.000 0.708 47 G HN 0.383 8.615 8.290 -0.097 0.000 0.520 48 K N 0.029 120.418 120.400 -0.018 0.000 2.426 48 K HA 0.198 4.524 4.320 0.010 0.000 0.254 48 K C -1.662 174.975 176.600 0.063 0.000 0.936 48 K CA -1.425 54.872 56.287 0.017 0.000 0.801 48 K CB 2.270 34.778 32.500 0.013 0.000 1.139 48 K HN -0.619 7.449 8.250 -0.028 0.166 0.424 49 E N 6.029 126.260 120.200 0.052 0.000 2.257 49 E HA 0.086 4.640 4.350 0.077 -0.158 0.278 49 E C -0.363 176.276 176.600 0.066 0.000 1.049 49 E CA -0.243 56.194 56.400 0.061 0.000 0.876 49 E CB 0.537 30.261 29.700 0.040 0.000 1.035 49 E HN 0.352 8.733 8.360 0.036 0.000 0.419 50 L N 7.159 128.431 121.223 0.082 0.000 2.349 50 L HA 0.071 4.459 4.340 0.080 0.000 0.275 50 L C -0.083 176.817 176.870 0.050 0.000 1.115 50 L CA -0.239 54.647 54.840 0.076 0.000 0.820 50 L CB 0.320 42.430 42.059 0.086 0.000 1.135 50 L HN 0.580 8.757 8.230 0.092 0.108 0.445 51 Q N 0.885 120.712 119.800 0.046 0.000 2.314 51 Q HA -0.023 4.331 4.340 0.022 0.000 0.258 51 Q C 1.052 177.074 176.000 0.037 0.000 0.954 51 Q CA -0.542 55.282 55.803 0.036 0.000 0.890 51 Q CB 0.962 29.726 28.738 0.042 0.000 1.210 51 Q HN 0.100 8.401 8.270 0.053 0.000 0.410 52 N N 4.138 122.843 118.700 0.009 0.000 2.091 52 N HA -0.409 4.324 4.740 -0.011 0.000 0.193 52 N C 0.622 176.153 175.510 0.035 0.000 1.021 52 N CA 3.463 56.501 53.050 -0.020 0.000 0.862 52 N CB 0.002 38.399 38.487 -0.150 0.000 1.018 52 N HN 0.565 8.940 8.380 -0.009 0.000 0.429 53 H N -2.631 116.432 119.070 -0.012 0.000 2.536 53 H HA 0.019 4.602 4.556 0.046 0.000 0.276 53 H C -0.359 174.986 175.328 0.027 0.000 1.019 53 H CA -0.041 56.018 56.048 0.019 0.000 1.159 53 H CB -0.429 29.337 29.762 0.006 0.000 1.373 53 H HN -0.067 8.287 8.280 0.150 0.016 0.584 54 L N 0.261 121.529 121.223 0.075 0.000 2.375 54 L HA 0.211 4.596 4.340 0.076 0.000 0.271 54 L C -1.057 175.820 176.870 0.012 0.000 1.107 54 L CA -0.128 54.745 54.840 0.054 0.000 0.806 54 L CB 1.545 43.636 42.059 0.054 0.000 1.146 54 L HN -0.279 7.799 8.230 0.068 0.193 0.447 55 T N -2.697 111.862 114.554 0.010 0.000 2.950 55 T HA 0.572 5.067 4.350 -0.021 -0.158 0.288 55 T C 1.488 176.182 174.700 -0.011 0.000 1.035 55 T CA -2.267 59.827 62.100 -0.010 0.000 1.028 55 T CB 2.325 71.185 68.868 -0.013 0.000 1.109 55 T HN -0.330 7.926 8.240 0.026 0.000 0.514 56 V N 2.561 122.459 119.914 -0.027 0.000 2.252 56 V HA -0.471 3.615 4.120 -0.056 0.000 0.249 56 V C 2.042 178.124 176.094 -0.020 0.000 1.056 56 V CA 4.416 66.692 62.300 -0.039 0.000 1.022 56 V CB -0.205 31.588 31.823 -0.050 0.000 0.641 56 V HN 0.239 8.410 8.190 -0.031 0.000 0.445 57 Q N -4.122 115.672 119.800 -0.010 0.000 2.431 57 Q HA -0.122 4.219 4.340 0.001 0.000 0.210 57 Q C 0.236 176.243 176.000 0.013 0.000 0.958 57 Q CA 1.485 57.288 55.803 0.001 0.000 0.957 57 Q CB -0.607 28.131 28.738 0.000 0.000 1.007 57 Q HN -0.398 7.864 8.270 -0.013 0.000 0.511 58 N N -0.622 118.088 118.700 0.016 0.000 2.197 58 N HA 0.130 4.887 4.740 0.028 0.000 0.228 58 N C -0.983 174.550 175.510 0.038 0.000 1.212 58 N CA 0.569 53.636 53.050 0.028 0.000 0.883 58 N CB 2.587 41.094 38.487 0.033 0.000 1.107 58 N HN 0.011 8.175 8.380 0.010 0.222 0.519 59 C N -1.941 117.382 119.300 0.039 0.000 3.318 59 C HA 0.463 4.967 4.460 0.073 0.000 0.329 59 C C -1.179 173.862 174.990 0.086 0.000 1.449 59 C CA -2.446 56.612 59.018 0.067 0.000 1.397 59 C CB 2.609 30.391 27.740 0.069 0.000 1.810 59 C HN -0.482 7.703 8.230 0.027 0.061 0.449 60 D N -1.041 119.455 120.400 0.160 0.000 2.519 60 D HA -0.113 4.608 4.640 0.136 0.000 0.238 60 D C -1.269 175.204 176.300 0.288 0.000 1.192 60 D CA 0.349 54.476 54.000 0.212 0.000 0.835 60 D CB -1.366 39.568 40.800 0.224 0.000 0.975 60 D HN 0.105 8.590 8.370 0.192 0.000 0.490 61 L N 0.973 122.230 121.223 0.056 0.000 2.261 61 L HA -0.023 4.074 4.340 -0.406 0.000 0.289 61 L C -1.048 175.774 176.870 -0.080 0.000 1.059 61 L CA -0.244 54.480 54.840 -0.193 0.000 0.816 61 L CB 0.334 42.208 42.059 -0.309 0.000 1.191 61 L HN -0.560 7.571 8.230 0.038 0.121 0.431 62 E N 2.810 122.988 120.200 -0.037 0.000 2.396 62 E HA 0.339 4.681 4.350 -0.014 0.000 0.251 62 E C -1.077 175.512 176.600 -0.019 0.000 0.949 62 E CA -2.483 53.916 56.400 -0.001 0.000 0.834 62 E CB 1.576 31.309 29.700 0.054 0.000 1.309 62 E HN -0.584 7.760 8.360 -0.026 0.000 0.405 63 Q N 0.638 120.437 119.800 -0.001 0.000 2.300 63 Q HA -0.274 4.038 4.340 -0.047 0.000 0.280 63 Q C 0.891 176.915 176.000 0.041 0.000 1.033 63 Q CA 1.597 57.396 55.803 -0.007 0.000 0.903 63 Q CB -0.261 28.479 28.738 0.003 0.000 1.195 63 Q HN 0.304 8.579 8.270 0.009 0.000 0.386 64 Q N 2.259 122.073 119.800 0.024 0.000 2.506 64 Q HA -0.380 4.048 4.340 0.147 0.000 0.268 64 Q C -1.535 174.669 176.000 0.339 0.000 1.002 64 Q CA 0.994 56.928 55.803 0.217 0.000 1.052 64 Q CB -0.930 27.966 28.738 0.264 0.000 1.383 64 Q HN 0.536 8.760 8.270 -0.077 0.000 0.537 65 S N -1.850 113.954 115.700 0.173 0.000 2.586 65 S HA 0.132 4.783 4.470 0.301 0.000 0.274 65 S C -1.240 173.527 174.600 0.279 0.000 1.281 65 S CA -0.287 58.039 58.200 0.211 0.000 1.035 65 S CB 1.293 64.493 63.200 -0.001 0.000 0.962 65 S HN -0.606 7.690 8.310 0.027 0.030 0.512 66 I N 3.900 124.682 120.570 0.354 0.000 2.412 66 I HA 0.612 5.141 4.170 0.338 -0.155 0.296 66 I C -1.578 174.713 176.117 0.289 0.000 0.987 66 I CA -1.583 59.901 61.300 0.307 0.000 1.180 66 I CB 2.507 40.630 38.000 0.206 0.000 1.340 66 I HN 0.253 8.713 8.210 0.417 0.000 0.455 67 V N 1.472 121.488 119.914 0.170 0.000 2.914 67 V HA 0.590 5.006 4.120 0.360 -0.080 0.314 67 V C -2.507 173.685 176.094 0.163 0.000 1.084 67 V CA -2.966 59.448 62.300 0.189 0.000 0.963 67 V CB 3.424 35.275 31.823 0.046 0.000 1.025 67 V HN 0.914 9.070 8.190 0.120 0.106 0.432 68 H N 5.486 124.596 119.070 0.066 0.000 2.623 68 H HA 0.466 5.165 4.556 -0.024 -0.158 0.299 68 H C -1.396 173.949 175.328 0.028 0.000 1.052 68 H CA -2.221 53.834 56.048 0.013 0.000 1.231 68 H CB 1.706 31.467 29.762 -0.001 0.000 1.389 68 H HN 0.749 9.087 8.280 0.275 0.107 0.469 69 I N 8.858 129.297 120.570 -0.218 0.000 2.339 69 I HA 0.733 5.070 4.170 -0.087 -0.219 0.290 69 I C -1.625 174.381 176.117 -0.184 0.000 0.994 69 I CA -0.873 60.360 61.300 -0.111 0.000 1.191 69 I CB 0.896 38.934 38.000 0.064 0.000 1.343 69 I HN 0.700 8.701 8.210 -0.180 0.101 0.458 70 V N 2.236 122.016 119.914 -0.224 0.000 3.159 70 V HA 0.493 4.321 4.120 -0.487 0.000 0.308 70 V C -2.154 173.914 176.094 -0.043 0.000 1.190 70 V CA -3.149 58.957 62.300 -0.322 0.000 1.037 70 V CB 3.319 34.828 31.823 -0.523 0.000 1.060 70 V HN 0.560 8.660 8.190 -0.150 0.000 0.437 71 Q N 3.443 123.243 119.800 -0.000 0.000 2.323 71 Q HA 0.126 4.704 4.340 0.106 -0.174 0.257 71 Q C -0.814 175.191 176.000 0.008 0.000 1.022 71 Q CA -0.200 55.650 55.803 0.079 0.000 0.919 71 Q CB 0.469 29.300 28.738 0.155 0.000 1.220 71 Q HN 0.199 8.375 8.270 -0.157 0.000 0.427 72 R N 9.377 129.885 120.500 0.014 0.000 2.196 72 R HA 0.373 4.709 4.340 -0.006 0.000 0.340 72 R C -1.849 174.458 176.300 0.011 0.000 1.043 72 R CA -2.784 53.318 56.100 0.004 0.000 0.883 72 R CB 0.793 31.096 30.300 0.004 0.000 1.078 72 R HN 0.168 8.455 8.270 0.028 0.000 0.462 73 P HA 0.045 4.475 4.420 0.017 0.000 0.274 73 P C -1.473 175.832 177.300 0.008 0.000 1.231 73 P CA -0.461 62.646 63.100 0.012 0.000 0.790 73 P CB 0.642 32.348 31.700 0.010 0.000 0.951 74 Q N 0.354 120.159 119.800 0.009 0.000 2.305 74 Q HA 0.155 4.498 4.340 0.004 0.000 0.271 74 Q C -0.660 175.343 176.000 0.006 0.000 1.046 74 Q CA -0.702 55.105 55.803 0.006 0.000 0.798 74 Q CB 2.154 30.895 28.738 0.004 0.000 1.286 74 Q HN 0.221 8.498 8.270 0.011 0.000 0.435 75 R N 2.340 122.842 120.500 0.004 0.000 2.275 75 R HA 0.282 4.625 4.340 0.005 0.000 0.326 75 R C -0.149 176.153 176.300 0.003 0.000 0.973 75 R CA -0.104 55.999 56.100 0.004 0.000 0.854 75 R CB 0.355 30.657 30.300 0.004 0.000 1.156 75 R HN 0.328 8.600 8.270 0.003 0.000 0.487 76 K N 0.000 120.402 120.400 0.003 0.000 2.780 76 K HA 0.000 4.321 4.320 0.002 0.000 0.191 76 K CA 0.000 56.288 56.287 0.002 0.000 0.838 76 K CB 0.000 32.501 32.500 0.002 0.000 1.064 76 K HN 0.000 8.253 8.250 0.004 0.000 0.543