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 2dja_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVEP VPDTHLRGIT CLDHENEKVN MYCVSDDQLI CALCKLVGRH DATA SEQUENCE RDHQVASLND RFEKLKQTLE MNLTNLVKSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.357 115.343 115.700 0.000 0.000 2.567 2 S HA 0.196 4.667 4.470 0.000 0.000 0.270 2 S C -1.540 173.061 174.600 0.001 0.000 1.152 2 S CA -0.210 57.990 58.200 0.000 0.000 0.835 2 S CB 1.930 65.130 63.200 0.000 0.000 1.115 2 S HN -0.056 8.254 8.310 0.000 0.000 0.459 3 S N 1.714 117.414 115.700 0.001 0.000 2.521 3 S HA 0.354 4.825 4.470 0.001 0.000 0.295 3 S C -0.580 174.021 174.600 0.001 0.000 1.098 3 S CA -0.121 58.080 58.200 0.001 0.000 0.999 3 S CB 0.717 63.917 63.200 0.001 0.000 1.034 3 S HN 0.140 8.451 8.310 0.001 0.000 0.483 4 G N 1.719 110.519 108.800 0.001 0.000 2.733 4 G HA2 0.274 4.235 3.960 0.001 0.000 0.297 4 G HA3 0.274 4.235 3.960 0.001 0.000 0.297 4 G C -1.503 173.398 174.900 0.001 0.000 1.422 4 G CA 0.142 45.242 45.100 0.001 0.000 0.942 4 G HN 0.003 8.293 8.290 0.001 0.000 0.510 5 S N -0.541 115.159 115.700 0.001 0.000 2.661 5 S HA 0.367 4.838 4.470 0.002 0.000 0.285 5 S C -1.532 173.069 174.600 0.002 0.000 1.138 5 S CA -0.530 57.671 58.200 0.002 0.000 0.855 5 S CB 0.860 64.061 63.200 0.001 0.000 1.136 5 S HN -0.142 8.169 8.310 0.001 0.000 0.484 6 S N 1.641 117.343 115.700 0.002 0.000 2.627 6 S HA 0.181 4.653 4.470 0.002 0.000 0.268 6 S C -0.624 173.977 174.600 0.002 0.000 1.130 6 S CA -0.307 57.895 58.200 0.002 0.000 0.819 6 S CB 0.540 63.741 63.200 0.002 0.000 1.100 6 S HN 0.288 8.599 8.310 0.002 0.000 0.465 7 G N 0.168 108.970 108.800 0.003 0.000 3.414 7 G HA2 0.502 4.463 3.960 0.003 0.000 0.196 7 G HA3 0.502 4.463 3.960 0.003 0.000 0.196 7 G C -1.468 173.434 174.900 0.004 0.000 1.486 7 G CA -0.157 44.945 45.100 0.003 0.000 0.811 7 G HN -0.097 8.195 8.290 0.003 0.000 0.704 8 V N -1.587 118.329 119.914 0.004 0.000 3.108 8 V HA 0.220 4.343 4.120 0.005 0.000 0.287 8 V C -1.818 174.279 176.094 0.005 0.000 1.436 8 V CA -0.908 61.395 62.300 0.005 0.000 1.001 8 V CB 2.353 34.179 31.823 0.005 0.000 1.141 8 V HN -0.240 7.953 8.190 0.004 0.000 0.443 9 E N 7.845 128.049 120.200 0.006 0.000 2.191 9 E HA 0.486 4.840 4.350 0.006 0.000 0.274 9 E C -2.383 174.221 176.600 0.008 0.000 0.948 9 E CA -2.094 54.310 56.400 0.007 0.000 0.802 9 E CB 0.762 30.466 29.700 0.006 0.000 1.137 9 E HN 0.126 8.489 8.360 0.006 0.000 0.397 10 P HA 0.024 4.450 4.420 0.009 0.000 0.271 10 P C -0.422 176.885 177.300 0.012 0.000 1.220 10 P CA -0.388 62.718 63.100 0.010 0.000 0.768 10 P CB 0.579 32.285 31.700 0.010 0.000 0.848 11 V N 3.282 123.204 119.914 0.014 0.000 2.720 11 V HA -0.036 4.093 4.120 0.015 0.000 0.307 11 V C -1.180 174.927 176.094 0.021 0.000 1.071 11 V CA -1.345 60.965 62.300 0.016 0.000 1.199 11 V CB 0.995 32.828 31.823 0.018 0.000 0.900 11 V HN 0.008 8.206 8.190 0.012 0.000 0.494 12 P HA 0.141 4.580 4.420 0.031 0.000 0.271 12 P C -1.414 175.914 177.300 0.048 0.000 1.220 12 P CA -0.426 62.692 63.100 0.031 0.000 0.768 12 P CB 0.629 32.342 31.700 0.022 0.000 0.848 13 D N 0.287 120.724 120.400 0.061 0.000 2.383 13 D HA -0.188 4.484 4.640 0.054 0.000 0.275 13 D C -0.186 176.197 176.300 0.139 0.000 1.344 13 D CA 0.171 54.217 54.000 0.076 0.000 0.984 13 D CB -0.767 40.071 40.800 0.063 0.000 1.104 13 D HN 0.021 8.424 8.370 0.055 0.000 0.524 14 T N 2.116 116.733 114.554 0.106 0.000 2.928 14 T HA -0.189 4.237 4.350 0.126 0.000 0.305 14 T C 0.215 175.034 174.700 0.199 0.000 1.035 14 T CA 0.275 62.453 62.100 0.130 0.000 1.145 14 T CB 0.611 69.523 68.868 0.073 0.000 0.963 14 T HN 0.316 8.599 8.240 0.071 0.000 0.545 15 H N 5.591 124.664 119.070 0.006 0.000 2.509 15 H HA 0.019 4.578 4.556 0.005 0.000 0.360 15 H C -0.258 175.073 175.328 0.006 0.000 1.398 15 H CA -0.551 55.500 56.048 0.005 0.000 1.429 15 H CB 1.000 30.765 29.762 0.004 0.000 1.611 15 H HN 0.058 8.496 8.280 0.264 0.000 0.606 16 L N -1.184 120.103 121.223 0.108 0.000 2.783 16 L HA 0.122 4.492 4.340 0.051 0.000 0.236 16 L C 0.164 177.072 176.870 0.062 0.000 1.225 16 L CA 0.156 55.030 54.840 0.057 0.000 1.026 16 L CB -0.295 41.774 42.059 0.017 0.000 1.314 16 L HN 0.154 8.431 8.230 0.079 0.000 0.489 17 R N 0.821 121.374 120.500 0.089 0.000 3.039 17 R HA 0.133 4.501 4.340 0.046 0.000 0.336 17 R C -0.846 175.478 176.300 0.040 0.000 1.258 17 R CA -1.014 55.122 56.100 0.060 0.000 1.125 17 R CB -0.318 30.022 30.300 0.068 0.000 1.427 17 R HN -0.251 7.991 8.270 0.130 0.106 0.588 18 G N -0.826 107.996 108.800 0.038 0.000 1.895 18 G HA2 -0.017 3.955 3.960 0.022 0.000 0.302 18 G HA3 -0.017 3.958 3.960 0.026 0.000 0.302 18 G C -1.547 173.371 174.900 0.029 0.000 1.691 18 G CA -0.126 44.991 45.100 0.028 0.000 0.929 18 G HN -0.402 7.836 8.290 0.042 0.077 0.629 19 I N 3.188 123.772 120.570 0.024 0.000 2.416 19 I HA 0.152 4.338 4.170 0.028 0.000 0.288 19 I C -0.227 175.908 176.117 0.029 0.000 1.051 19 I CA -0.160 61.156 61.300 0.026 0.000 1.375 19 I CB 0.984 38.997 38.000 0.022 0.000 1.407 19 I HN 0.104 8.327 8.210 0.021 0.000 0.516 20 T N 2.959 117.534 114.554 0.035 0.000 2.889 20 T HA 0.201 4.650 4.350 0.040 -0.075 0.278 20 T C -1.052 173.679 174.700 0.053 0.000 0.995 20 T CA -2.138 59.989 62.100 0.044 0.000 0.966 20 T CB 2.131 71.027 68.868 0.048 0.000 1.237 20 T HN -0.150 8.110 8.240 0.034 0.000 0.591 21 C N 0.839 120.185 119.300 0.077 0.000 2.466 21 C HA 0.211 4.717 4.460 0.078 0.000 0.379 21 C C 0.776 175.810 174.990 0.075 0.000 1.251 21 C CA -0.716 58.361 59.018 0.098 0.000 2.263 21 C CB 1.161 29.008 27.740 0.178 0.000 2.511 21 C HN -0.094 8.187 8.230 0.085 0.000 0.573 22 L N 4.293 125.548 121.223 0.053 0.000 1.944 22 L HA -0.382 3.968 4.340 0.018 0.000 0.218 22 L C 1.368 178.219 176.870 -0.032 0.000 1.075 22 L CA 2.772 57.623 54.840 0.018 0.000 0.767 22 L CB -0.035 42.037 42.059 0.021 0.000 0.890 22 L HN 0.575 8.843 8.230 0.064 0.000 0.434 23 D N -5.023 115.320 120.400 -0.095 0.000 2.123 23 D HA -0.164 4.356 4.640 -0.200 0.000 0.196 23 D C 0.264 176.321 176.300 -0.406 0.000 0.992 23 D CA 1.802 55.624 54.000 -0.297 0.000 0.833 23 D CB 0.435 40.954 40.800 -0.469 0.000 0.954 23 D HN 0.031 8.378 8.370 -0.040 0.000 0.455 24 H N -0.189 118.893 119.070 0.020 0.000 2.638 24 H HA 0.214 4.778 4.556 0.014 0.000 0.303 24 H C -1.047 174.290 175.328 0.015 0.000 1.034 24 H CA -1.354 54.703 56.048 0.016 0.000 1.225 24 H CB 0.212 29.982 29.762 0.014 0.000 1.394 24 H HN -0.772 7.483 8.280 -0.029 0.008 0.477 25 E N 2.748 123.003 120.200 0.091 0.000 2.321 25 E HA -0.198 4.291 4.350 0.061 -0.102 0.189 25 E C -1.076 175.562 176.600 0.063 0.000 1.125 25 E CA 0.281 56.719 56.400 0.063 0.000 1.005 25 E CB -0.708 29.014 29.700 0.037 0.000 1.140 25 E HN 0.357 8.757 8.360 0.066 0.000 0.457 26 N N -4.766 113.984 118.700 0.083 0.000 2.486 26 N HA 0.014 4.779 4.740 0.042 0.000 0.242 26 N C -0.562 174.973 175.510 0.041 0.000 1.083 26 N CA 0.027 53.110 53.050 0.055 0.000 0.844 26 N CB 0.722 39.240 38.487 0.052 0.000 1.527 26 N HN -0.130 8.195 8.380 0.125 0.130 0.462 27 E N 0.485 120.714 120.200 0.048 0.000 2.259 27 E HA -0.017 4.333 4.350 -0.001 0.000 0.281 27 E C -1.055 175.560 176.600 0.025 0.000 1.037 27 E CA -0.298 56.108 56.400 0.010 0.000 0.854 27 E CB 0.424 30.093 29.700 -0.052 0.000 1.051 27 E HN -0.096 8.317 8.360 0.089 0.000 0.409 28 K N 4.414 124.823 120.400 0.014 0.000 2.262 28 K HA 0.022 4.476 4.320 0.027 -0.118 0.288 28 K C 0.089 176.699 176.600 0.016 0.000 1.090 28 K CA -1.612 54.687 56.287 0.019 0.000 0.918 28 K CB -0.508 32.000 32.500 0.013 0.000 1.139 28 K HN 0.249 8.502 8.250 0.006 0.000 0.462 29 V N 1.423 121.352 119.914 0.026 0.000 2.798 29 V HA -0.324 3.889 4.120 0.019 -0.081 0.295 29 V C -0.257 175.849 176.094 0.020 0.000 1.066 29 V CA 1.501 63.816 62.300 0.025 0.000 1.244 29 V CB -1.153 30.692 31.823 0.036 0.000 0.829 29 V HN 0.188 8.399 8.190 0.035 0.000 0.464 30 N N 3.985 122.693 118.700 0.015 0.000 2.177 30 N HA 0.135 4.884 4.740 0.016 0.000 0.218 30 N C -1.198 174.329 175.510 0.027 0.000 1.182 30 N CA 0.279 53.340 53.050 0.017 0.000 0.882 30 N CB 1.451 39.946 38.487 0.013 0.000 1.052 30 N HN 0.039 8.423 8.380 0.007 0.000 0.519 31 M N -1.883 117.737 119.600 0.033 0.000 2.704 31 M HA 0.280 4.800 4.480 0.067 0.000 0.284 31 M C -2.729 173.633 176.300 0.103 0.000 1.275 31 M CA -0.575 54.755 55.300 0.050 0.000 0.811 31 M CB 5.906 38.512 32.600 0.009 0.000 1.741 31 M HN -0.228 8.015 8.290 0.025 0.061 0.458 32 Y N -0.013 120.266 120.300 -0.036 0.000 2.361 32 Y HA 0.271 4.792 4.550 -0.048 0.000 0.328 32 Y C -2.874 173.010 175.900 -0.027 0.000 1.044 32 Y CA -0.698 57.382 58.100 -0.034 0.000 1.085 32 Y CB 2.295 40.745 38.460 -0.017 0.000 1.194 32 Y HN 0.227 8.580 8.280 0.121 0.000 0.438 33 C N 8.545 127.452 119.300 -0.655 0.000 2.593 33 C HA 0.035 4.265 4.460 -0.382 0.000 0.409 33 C C -0.067 174.346 174.990 -0.962 0.000 1.304 33 C CA -0.047 58.623 59.018 -0.579 0.000 2.007 33 C CB 0.572 28.162 27.740 -0.250 0.000 2.614 33 C HN 0.358 8.344 8.230 -0.406 0.000 0.585 34 V N 7.542 127.130 119.914 -0.543 0.000 2.341 34 V HA -0.274 3.577 4.120 -0.449 0.000 0.240 34 V C 1.499 177.502 176.094 -0.152 0.000 1.035 34 V CA 3.651 65.749 62.300 -0.336 0.000 1.033 34 V CB 0.148 31.901 31.823 -0.117 0.000 0.678 34 V HN 0.339 8.333 8.190 -0.328 0.000 0.464 35 S N -0.340 115.293 115.700 -0.112 0.000 2.359 35 S HA -0.225 4.210 4.470 -0.059 0.000 0.224 35 S C 1.084 175.659 174.600 -0.042 0.000 1.035 35 S CA 3.081 61.233 58.200 -0.080 0.000 1.018 35 S CB 0.208 63.323 63.200 -0.142 0.000 0.876 35 S HN 0.150 8.389 8.310 -0.119 0.000 0.448 36 D N -0.153 120.240 120.400 -0.012 0.000 2.348 36 D HA 0.088 4.758 4.640 0.049 0.000 0.211 36 D C -1.137 175.181 176.300 0.029 0.000 0.998 36 D CA 0.803 54.835 54.000 0.053 0.000 0.873 36 D CB 0.041 40.957 40.800 0.192 0.000 0.925 36 D HN -0.550 7.811 8.370 -0.016 0.000 0.524 37 D N -1.544 118.830 120.400 -0.043 0.000 2.704 37 D HA -0.451 4.337 4.640 0.018 -0.138 0.232 37 D C -1.525 174.876 176.300 0.168 0.000 1.183 37 D CA 1.567 55.611 54.000 0.072 0.000 0.647 37 D CB -0.654 40.226 40.800 0.134 0.000 1.013 37 D HN 0.267 8.364 8.370 -0.124 0.199 0.415 38 Q N -2.605 117.242 119.800 0.078 0.000 2.295 38 Q HA 0.214 4.675 4.340 0.202 0.000 0.268 38 Q C -1.440 174.634 176.000 0.123 0.000 1.010 38 Q CA -1.023 54.864 55.803 0.140 0.000 0.856 38 Q CB 3.816 32.614 28.738 0.100 0.000 1.349 38 Q HN -0.694 7.495 8.270 -0.134 0.000 0.412 39 L N 5.263 126.602 121.223 0.193 0.000 2.499 39 L HA -0.096 4.484 4.340 0.237 -0.099 0.273 39 L C -0.093 176.798 176.870 0.033 0.000 1.195 39 L CA 1.160 56.091 54.840 0.151 0.000 0.882 39 L CB -0.570 41.558 42.059 0.116 0.000 1.133 39 L HN 0.445 8.787 8.230 0.188 0.000 0.483 40 I N -5.491 115.064 120.570 -0.025 0.000 3.145 40 I HA 0.532 4.682 4.170 -0.033 0.000 0.313 40 I C -1.540 174.554 176.117 -0.039 0.000 1.122 40 I CA -2.967 58.280 61.300 -0.088 0.000 0.987 40 I CB 3.501 41.294 38.000 -0.343 0.000 1.236 40 I HN 0.038 8.137 8.210 0.006 0.115 0.453 41 C N -3.506 115.781 119.300 -0.022 0.000 2.547 41 C HA 0.395 4.845 4.460 -0.017 0.000 0.411 41 C C 0.730 175.683 174.990 -0.062 0.000 1.424 41 C CA -2.388 56.613 59.018 -0.029 0.000 1.848 41 C CB 2.970 30.695 27.740 -0.025 0.000 2.062 41 C HN -0.041 8.191 8.230 0.003 0.000 0.504 42 A N 0.116 122.892 122.820 -0.072 0.000 1.877 42 A HA -0.196 4.099 4.320 -0.041 0.000 0.216 42 A C 1.823 179.345 177.584 -0.105 0.000 1.186 42 A CA 3.008 55.004 52.037 -0.068 0.000 0.620 42 A CB -0.414 18.553 19.000 -0.054 0.000 0.822 42 A HN 0.533 8.642 8.150 -0.067 0.000 0.443 43 L N -3.029 118.066 121.223 -0.213 0.000 2.187 43 L HA -0.391 3.845 4.340 -0.172 0.000 0.213 43 L C 1.555 178.341 176.870 -0.140 0.000 1.100 43 L CA 2.360 57.025 54.840 -0.291 0.000 0.765 43 L CB -0.590 41.036 42.059 -0.720 0.000 0.904 43 L HN -0.191 7.888 8.230 -0.250 0.000 0.437 44 C N -2.994 116.273 119.300 -0.055 0.000 2.450 44 C HA -0.303 4.329 4.460 0.287 0.000 0.279 44 C C 1.316 176.375 174.990 0.114 0.000 1.335 44 C CA 3.934 63.043 59.018 0.151 0.000 1.749 44 C CB -1.567 26.244 27.740 0.118 0.000 1.963 44 C HN -0.250 7.764 8.230 -0.123 0.142 0.501 45 K N -0.483 119.924 120.400 0.011 0.000 2.284 45 K HA -0.000 4.540 4.320 0.043 -0.195 0.198 45 K C 2.009 178.613 176.600 0.007 0.000 1.048 45 K CA 1.728 58.022 56.287 0.012 0.000 0.987 45 K CB -0.290 32.203 32.500 -0.011 0.000 0.800 45 K HN -0.595 7.533 8.250 -0.027 0.106 0.486 46 L N -2.037 119.181 121.223 -0.009 0.000 1.961 46 L HA -0.246 4.089 4.340 -0.010 0.000 0.209 46 L C 1.773 178.640 176.870 -0.004 0.000 1.075 46 L CA 3.726 58.559 54.840 -0.013 0.000 0.749 46 L CB 0.376 42.417 42.059 -0.030 0.000 0.890 46 L HN 0.132 8.165 8.230 -0.024 0.184 0.433 47 V N -10.622 109.293 119.914 0.003 0.000 3.572 47 V HA 0.150 4.270 4.120 0.001 0.000 0.260 47 V C 0.744 176.848 176.094 0.018 0.000 1.324 47 V CA -0.688 61.618 62.300 0.010 0.000 1.068 47 V CB 1.746 33.579 31.823 0.017 0.000 0.837 47 V HN -0.761 7.429 8.190 0.000 0.000 0.450 48 G N -0.025 108.808 108.800 0.054 0.000 2.855 48 G HA2 -0.204 3.807 3.960 0.085 0.000 0.248 48 G HA3 -0.204 3.909 3.960 0.172 -0.050 0.248 48 G C 0.229 175.089 174.900 -0.066 0.000 1.243 48 G CA 0.097 45.241 45.100 0.074 0.000 0.881 48 G HN -0.253 8.071 8.290 0.057 0.000 0.598 49 R N -1.985 118.398 120.500 -0.196 0.000 2.249 49 R HA -0.353 3.855 4.340 -0.220 0.000 0.230 49 R C 0.318 176.197 176.300 -0.700 0.000 1.121 49 R CA 2.069 57.942 56.100 -0.380 0.000 0.997 49 R CB -0.289 29.760 30.300 -0.419 0.000 0.867 49 R HN 0.340 8.530 8.270 -0.134 0.000 0.465 50 H N -3.202 115.563 119.070 -0.508 0.000 2.727 50 H HA 0.217 3.366 4.556 -2.345 0.000 0.312 50 H C 0.875 175.983 175.328 -0.367 0.000 1.204 50 H CA -1.392 54.111 56.048 -0.908 0.000 1.122 50 H CB -1.533 27.933 29.762 -0.492 0.000 1.453 50 H HN -0.633 7.390 8.280 -0.308 0.072 0.514 51 R N -0.006 120.397 120.500 -0.162 0.000 2.080 51 R HA -0.258 4.229 4.340 -0.015 -0.156 0.236 51 R C 0.343 176.667 176.300 0.041 0.000 1.137 51 R CA 4.132 60.216 56.100 -0.026 0.000 0.943 51 R CB 0.428 30.718 30.300 -0.016 0.000 0.846 51 R HN -0.768 7.260 8.270 -0.240 0.098 0.431 52 D N -4.339 116.131 120.400 0.116 0.000 3.068 52 D HA 0.228 4.930 4.640 0.102 0.000 0.327 52 D C -1.036 175.424 176.300 0.265 0.000 1.361 52 D CA -0.325 53.765 54.000 0.149 0.000 0.877 52 D CB -1.026 39.834 40.800 0.100 0.000 1.088 52 D HN -0.027 8.425 8.370 0.138 0.000 0.489 53 H N -0.807 118.289 119.070 0.044 0.000 2.570 53 H HA 0.288 4.861 4.556 0.028 0.000 0.342 53 H C -1.015 174.324 175.328 0.018 0.000 1.245 53 H CA -1.293 54.780 56.048 0.043 0.000 1.318 53 H CB 2.388 32.213 29.762 0.105 0.000 1.694 53 H HN -0.722 7.661 8.280 0.266 0.056 0.592 54 Q N 2.882 122.737 119.800 0.092 0.000 2.465 54 Q HA 0.198 4.564 4.340 0.044 0.000 0.237 54 Q C -1.545 174.453 176.000 -0.004 0.000 1.051 54 Q CA -1.335 54.486 55.803 0.030 0.000 0.874 54 Q CB 0.220 28.955 28.738 -0.006 0.000 1.207 54 Q HN 0.387 8.685 8.270 0.046 0.000 0.508 55 V N 1.361 121.280 119.914 0.007 0.000 2.732 55 V HA 0.719 4.893 4.120 -0.116 -0.124 0.310 55 V C -1.361 174.745 176.094 0.020 0.000 1.053 55 V CA -2.942 59.339 62.300 -0.033 0.000 0.957 55 V CB 2.119 33.924 31.823 -0.030 0.000 1.018 55 V HN -0.068 8.143 8.190 0.036 0.000 0.452 56 A N 5.544 128.398 122.820 0.056 0.000 2.540 56 A HA 0.363 4.727 4.320 0.074 0.000 0.340 56 A C -0.666 176.975 177.584 0.095 0.000 1.424 56 A CA -1.502 50.595 52.037 0.101 0.000 0.940 56 A CB -0.348 18.751 19.000 0.165 0.000 1.149 56 A HN 0.049 8.225 8.150 0.043 0.000 0.505 57 S N 5.670 121.409 115.700 0.064 0.000 2.558 57 S HA -0.280 4.222 4.470 0.054 0.000 0.297 57 S C 0.319 174.926 174.600 0.013 0.000 1.283 57 S CA 0.917 59.142 58.200 0.042 0.000 1.044 57 S CB 0.499 63.720 63.200 0.035 0.000 0.789 57 S HN 0.046 8.396 8.310 0.068 0.000 0.500 58 L N 0.233 121.457 121.223 0.002 0.000 2.276 58 L HA 0.112 4.444 4.340 -0.013 0.000 0.194 58 L C 0.869 177.706 176.870 -0.055 0.000 1.099 58 L CA 0.451 55.282 54.840 -0.016 0.000 0.800 58 L CB 0.422 42.480 42.059 -0.002 0.000 0.994 58 L HN -0.075 8.162 8.230 0.012 0.000 0.475 59 N N -0.215 118.450 118.700 -0.058 0.000 2.423 59 N HA -0.247 4.452 4.740 -0.069 0.000 0.275 59 N C 0.153 175.557 175.510 -0.176 0.000 1.283 59 N CA 0.273 53.273 53.050 -0.085 0.000 0.932 59 N CB -0.422 38.035 38.487 -0.052 0.000 1.185 59 N HN -0.150 8.211 8.380 -0.032 0.000 0.483 60 D N 2.951 123.251 120.400 -0.167 0.000 2.108 60 D HA -0.390 4.090 4.640 -0.268 0.000 0.190 60 D C 0.854 176.948 176.300 -0.343 0.000 0.995 60 D CA 2.727 56.588 54.000 -0.232 0.000 0.834 60 D CB 0.279 40.994 40.800 -0.141 0.000 0.967 60 D HN 0.195 8.496 8.370 -0.115 0.000 0.446 61 R N 0.875 121.254 120.500 -0.203 0.000 2.345 61 R HA -0.021 4.220 4.340 -0.164 0.000 0.331 61 R C -0.565 175.668 176.300 -0.111 0.000 1.067 61 R CA -0.166 55.846 56.100 -0.146 0.000 0.962 61 R CB -0.185 30.084 30.300 -0.051 0.000 0.987 61 R HN -0.433 7.755 8.270 -0.137 0.000 0.451 62 F N 4.952 124.903 119.950 0.001 0.000 2.580 62 F HA -0.215 4.312 4.527 0.000 0.000 0.398 62 F C 0.473 176.273 175.800 -0.002 0.000 1.023 62 F CA 1.609 59.609 58.000 -0.000 0.000 1.188 62 F CB -0.190 38.809 39.000 -0.000 0.000 1.005 62 F HN 0.260 8.414 8.300 -0.243 0.000 0.546 63 E N 4.753 125.059 120.200 0.177 0.000 2.065 63 E HA -0.069 4.330 4.350 0.081 0.000 0.191 63 E C 0.416 177.068 176.600 0.087 0.000 0.960 63 E CA 1.289 57.748 56.400 0.097 0.000 0.824 63 E CB 0.881 30.615 29.700 0.057 0.000 0.793 63 E HN 0.315 8.787 8.360 0.187 0.000 0.459 64 K N 1.308 121.760 120.400 0.086 0.000 2.127 64 K HA -0.101 4.238 4.320 0.032 0.000 0.261 64 K C -0.161 176.456 176.600 0.028 0.000 1.129 64 K CA 0.179 56.494 56.287 0.047 0.000 0.993 64 K CB -1.026 31.494 32.500 0.034 0.000 1.410 64 K HN 0.084 8.398 8.250 0.107 0.000 0.380 65 L N 3.007 124.239 121.223 0.016 0.000 2.046 65 L HA -0.154 4.146 4.340 -0.066 0.000 0.203 65 L C 0.600 177.446 176.870 -0.040 0.000 1.111 65 L CA 1.160 55.984 54.840 -0.026 0.000 0.769 65 L CB -0.065 41.988 42.059 -0.010 0.000 0.914 65 L HN 0.039 8.285 8.230 0.026 0.000 0.448 66 K N -1.106 119.280 120.400 -0.024 0.000 2.336 66 K HA -0.037 4.264 4.320 -0.032 0.000 0.262 66 K C -1.190 175.396 176.600 -0.023 0.000 0.992 66 K CA 0.679 56.952 56.287 -0.024 0.000 0.927 66 K CB 0.499 32.990 32.500 -0.015 0.000 0.956 66 K HN -0.061 8.181 8.250 -0.013 0.000 0.495 67 Q N 1.345 121.130 119.800 -0.024 0.000 2.268 67 Q HA 0.195 4.525 4.340 -0.018 0.000 0.266 67 Q C -1.127 174.862 176.000 -0.018 0.000 1.006 67 Q CA -0.154 55.636 55.803 -0.021 0.000 0.824 67 Q CB 2.100 30.822 28.738 -0.027 0.000 1.306 67 Q HN 0.340 8.595 8.270 -0.025 0.000 0.424 68 T N -1.270 113.275 114.554 -0.014 0.000 2.804 68 T HA 0.242 4.585 4.350 -0.013 0.000 0.290 68 T C -1.031 173.662 174.700 -0.011 0.000 1.099 68 T CA -1.243 60.850 62.100 -0.012 0.000 1.011 68 T CB 0.799 69.661 68.868 -0.010 0.000 1.291 68 T HN -0.113 8.119 8.240 -0.014 0.000 0.523 69 L N 0.934 122.152 121.223 -0.009 0.000 2.289 69 L HA 0.207 4.542 4.340 -0.008 0.000 0.285 69 L C -0.097 176.769 176.870 -0.006 0.000 1.049 69 L CA -0.506 54.330 54.840 -0.007 0.000 0.804 69 L CB 0.768 42.823 42.059 -0.006 0.000 1.195 69 L HN 0.074 8.299 8.230 -0.008 0.000 0.428 70 E N 3.526 123.723 120.200 -0.005 0.000 2.249 70 E HA 0.135 4.482 4.350 -0.004 0.000 0.280 70 E C -0.352 176.247 176.600 -0.002 0.000 1.016 70 E CA -0.464 55.933 56.400 -0.004 0.000 0.830 70 E CB 1.204 30.901 29.700 -0.004 0.000 1.081 70 E HN 0.035 8.392 8.360 -0.006 0.000 0.395 71 M N 4.042 123.641 119.600 -0.002 0.000 2.284 71 M HA -0.120 4.359 4.480 -0.001 0.000 0.351 71 M C -0.535 175.765 176.300 0.000 0.000 1.443 71 M CA 0.158 55.458 55.300 -0.001 0.000 1.031 71 M CB 0.520 33.119 32.600 -0.001 0.000 1.893 71 M HN 0.144 8.432 8.290 -0.002 0.000 0.456 72 N N 4.294 122.994 118.700 0.001 0.000 2.525 72 N HA -0.080 4.662 4.740 0.003 0.000 0.271 72 N C -1.289 174.223 175.510 0.002 0.000 1.194 72 N CA -0.227 52.824 53.050 0.002 0.000 0.964 72 N CB 0.737 39.226 38.487 0.003 0.000 1.126 72 N HN -0.074 8.307 8.380 0.000 0.000 0.452 73 L N 1.038 122.263 121.223 0.004 0.000 2.325 73 L HA 0.209 4.550 4.340 0.003 0.000 0.278 73 L C -0.009 176.863 176.870 0.004 0.000 1.023 73 L CA -0.367 54.475 54.840 0.003 0.000 0.811 73 L CB 1.332 43.393 42.059 0.004 0.000 1.249 73 L HN 0.140 8.372 8.230 0.004 0.000 0.431 74 T N 4.455 119.011 114.554 0.003 0.000 2.809 74 T HA 0.171 4.523 4.350 0.004 0.000 0.296 74 T C -0.958 173.744 174.700 0.003 0.000 1.015 74 T CA 0.164 62.266 62.100 0.003 0.000 0.954 74 T CB 1.003 69.873 68.868 0.002 0.000 0.950 74 T HN 0.167 8.409 8.240 0.003 0.000 0.450 75 N N 4.482 123.184 118.700 0.003 0.000 2.653 75 N HA 0.412 5.153 4.740 0.003 0.000 0.294 75 N C -1.453 174.059 175.510 0.003 0.000 1.305 75 N CA -0.044 53.008 53.050 0.003 0.000 0.827 75 N CB 1.406 39.895 38.487 0.004 0.000 1.415 75 N HN 0.220 8.603 8.380 0.004 0.000 0.546 76 L N 0.591 121.815 121.223 0.003 0.000 2.256 76 L HA 0.468 4.809 4.340 0.003 0.000 0.261 76 L C -0.730 176.142 176.870 0.003 0.000 1.022 76 L CA -0.125 54.717 54.840 0.003 0.000 0.828 76 L CB 1.123 43.184 42.059 0.002 0.000 1.374 76 L HN 0.266 8.497 8.230 0.003 0.000 0.436 77 V N 0.558 120.474 119.914 0.002 0.000 2.915 77 V HA 0.162 4.283 4.120 0.003 0.000 0.282 77 V C -1.904 174.191 176.094 0.002 0.000 1.445 77 V CA 0.284 62.586 62.300 0.003 0.000 0.953 77 V CB 1.236 33.061 31.823 0.003 0.000 1.140 77 V HN 0.313 8.505 8.190 0.002 0.000 0.440 78 K N 7.598 127.999 120.400 0.002 0.000 2.582 78 K HA 0.178 4.499 4.320 0.002 0.000 0.259 78 K C -1.319 175.282 176.600 0.002 0.000 0.973 78 K CA -0.155 56.133 56.287 0.002 0.000 0.880 78 K CB 1.059 33.560 32.500 0.001 0.000 1.310 78 K HN 0.078 8.329 8.250 0.002 0.000 0.443 79 S N 2.193 117.894 115.700 0.002 0.000 2.572 79 S HA -0.053 4.418 4.470 0.002 0.000 0.279 79 S C 0.374 174.975 174.600 0.001 0.000 1.341 79 S CA 0.203 58.404 58.200 0.002 0.000 1.043 79 S CB 0.555 63.755 63.200 0.001 0.000 0.887 79 S HN 0.191 8.502 8.310 0.001 0.000 0.516 80 G N 2.929 111.730 108.800 0.001 0.000 3.262 80 G HA2 0.420 4.380 3.960 0.001 0.000 0.229 80 G HA3 0.420 4.381 3.960 0.001 0.000 0.229 80 G C -2.510 172.391 174.900 0.001 0.000 1.280 80 G CA -0.797 44.304 45.100 0.001 0.000 0.951 80 G HN 0.432 8.723 8.290 0.002 0.000 0.589 81 P HA 0.255 4.676 4.420 0.001 0.000 0.274 81 P C -1.090 176.211 177.300 0.001 0.000 1.260 81 P CA -0.203 62.898 63.100 0.001 0.000 0.793 81 P CB 1.134 32.835 31.700 0.001 0.000 1.048 82 S N -2.073 113.627 115.700 0.001 0.000 2.627 82 S HA 0.221 4.692 4.470 0.001 0.000 0.268 82 S C -1.836 172.765 174.600 0.001 0.000 1.130 82 S CA -0.266 57.935 58.200 0.001 0.000 0.819 82 S CB 0.987 64.188 63.200 0.001 0.000 1.100 82 S HN -0.142 8.169 8.310 0.001 0.000 0.465 83 S N 0.415 116.116 115.700 0.001 0.000 2.720 83 S HA 0.882 5.352 4.470 0.001 0.000 0.287 83 S C -1.427 173.173 174.600 0.001 0.000 1.168 83 S CA -0.849 57.351 58.200 0.001 0.000 0.832 83 S CB 0.807 64.007 63.200 0.001 0.000 1.166 83 S HN 0.505 8.816 8.310 0.001 0.000 0.493 84 G N 0.000 108.801 108.800 0.001 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 84 G CA 0.000 45.101 45.100 0.001 0.000 0.502 84 G HN 0.000 8.291 8.290 0.001 0.000 0.925