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 2g3q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.448 4.480 -0.053 0.000 0.000 1 M C 0.000 176.236 176.300 -0.106 0.000 0.000 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.000 1 M CB 0.000 32.566 32.600 -0.057 0.000 0.000 2 Q N 0.367 120.077 119.800 -0.149 0.000 2.348 2 Q HA 1.025 5.364 4.340 -0.221 -0.132 0.271 2 Q C -0.949 174.842 176.000 -0.348 0.000 1.067 2 Q CA -1.848 53.798 55.803 -0.261 0.000 0.839 2 Q CB 4.186 32.722 28.738 -0.337 0.000 1.354 2 Q HN 0.008 8.318 8.270 -0.120 -0.113 0.447 3 I N -5.500 114.825 120.570 -0.408 0.000 2.569 3 I HA 0.441 4.447 4.170 -0.274 0.000 0.296 3 I C -2.063 173.772 176.117 -0.471 0.000 1.028 3 I CA -1.680 59.410 61.300 -0.350 0.000 1.082 3 I CB 3.381 41.260 38.000 -0.203 0.000 1.264 3 I HN 0.353 8.341 8.210 -0.371 0.000 0.429 4 F N 3.856 123.771 119.950 -0.057 0.000 2.308 4 F HA 0.588 5.266 4.527 -0.046 -0.179 0.370 4 F C -0.028 175.726 175.800 -0.077 0.000 1.100 4 F CA -1.705 56.261 58.000 -0.055 0.000 1.108 4 F CB 0.222 39.194 39.000 -0.046 0.000 1.293 4 F HN 0.103 8.442 8.300 0.066 0.000 0.478 5 V N 5.301 125.248 119.914 0.056 0.000 2.686 5 V HA -0.107 4.153 4.120 -0.017 -0.151 0.295 5 V C -0.531 175.573 176.094 0.018 0.000 1.055 5 V CA 0.375 62.681 62.300 0.010 0.000 1.050 5 V CB 0.768 32.589 31.823 -0.004 0.000 0.984 5 V HN 0.814 9.018 8.190 0.023 0.000 0.482 6 K N 6.250 126.638 120.400 -0.020 0.000 2.483 6 K HA 0.538 4.868 4.320 0.016 0.000 0.256 6 K C -0.384 176.243 176.600 0.045 0.000 0.961 6 K CA -1.531 54.756 56.287 -0.000 0.000 0.873 6 K CB 1.718 34.187 32.500 -0.051 0.000 1.107 6 K HN 0.284 8.424 8.250 -0.043 0.084 0.432 7 T N 1.266 115.844 114.554 0.041 0.000 2.904 7 T HA 0.337 4.716 4.350 0.049 0.000 0.290 7 T C 1.526 176.255 174.700 0.048 0.000 1.018 7 T CA -1.490 60.636 62.100 0.043 0.000 1.075 7 T CB 1.591 70.477 68.868 0.030 0.000 0.986 7 T HN 0.321 8.581 8.240 0.033 0.000 0.523 8 L N 2.397 123.647 121.223 0.045 0.000 2.660 8 L HA 0.098 4.467 4.340 0.048 0.000 0.238 8 L C 0.304 177.191 176.870 0.028 0.000 1.161 8 L CA 1.074 55.938 54.840 0.040 0.000 0.937 8 L CB -0.776 41.304 42.059 0.034 0.000 1.122 8 L HN 0.950 9.205 8.230 0.042 0.000 0.435 9 T N -1.561 113.008 114.554 0.025 0.000 2.985 9 T HA 0.065 4.425 4.350 0.016 0.000 0.254 9 T C 0.229 174.939 174.700 0.017 0.000 1.021 9 T CA 0.160 62.271 62.100 0.018 0.000 0.957 9 T CB 0.686 69.564 68.868 0.016 0.000 1.047 9 T HN -0.585 7.548 8.240 0.028 0.124 0.511 10 G N 1.407 110.219 108.800 0.021 0.000 2.173 10 G HA2 -0.363 3.608 3.960 0.019 0.000 0.174 10 G HA3 -0.363 3.605 3.960 0.014 0.000 0.174 10 G C -1.532 173.378 174.900 0.016 0.000 1.025 10 G CA -0.207 44.903 45.100 0.017 0.000 0.706 10 G HN -0.653 7.652 8.290 0.025 0.000 0.499 11 K N 0.317 120.729 120.400 0.020 0.000 2.345 11 K HA 0.393 4.724 4.320 0.019 0.000 0.255 11 K C -1.054 175.562 176.600 0.027 0.000 0.934 11 K CA -1.487 54.812 56.287 0.021 0.000 0.801 11 K CB 2.291 34.802 32.500 0.019 0.000 1.137 11 K HN -0.261 8.003 8.250 0.023 0.000 0.424 12 T N 6.968 121.542 114.554 0.033 0.000 2.829 12 T HA 0.426 4.968 4.350 0.054 -0.160 0.282 12 T C -0.687 174.052 174.700 0.065 0.000 0.990 12 T CA -0.398 61.735 62.100 0.055 0.000 1.028 12 T CB 1.297 70.202 68.868 0.062 0.000 0.951 12 T HN 0.267 8.524 8.240 0.029 0.000 0.460 13 I N 8.267 128.881 120.570 0.073 0.000 2.466 13 I HA 0.231 4.423 4.170 0.037 0.000 0.289 13 I C -1.527 174.605 176.117 0.026 0.000 1.026 13 I CA -0.869 60.456 61.300 0.041 0.000 1.078 13 I CB 3.349 41.355 38.000 0.010 0.000 1.249 13 I HN 0.532 8.792 8.210 0.083 0.000 0.429 14 T N 8.891 123.438 114.554 -0.011 0.000 2.770 14 T HA 0.456 4.809 4.350 -0.293 -0.179 0.297 14 T C -0.824 173.780 174.700 -0.159 0.000 0.997 14 T CA -0.245 61.766 62.100 -0.148 0.000 0.949 14 T CB 0.438 69.250 68.868 -0.093 0.000 0.941 14 T HN 0.239 8.484 8.240 0.009 0.000 0.457 15 L N 7.793 128.890 121.223 -0.210 0.000 2.334 15 L HA 0.335 4.607 4.340 -0.113 0.000 0.273 15 L C -1.481 175.286 176.870 -0.172 0.000 1.013 15 L CA -1.189 53.560 54.840 -0.152 0.000 0.816 15 L CB 2.822 44.810 42.059 -0.119 0.000 1.278 15 L HN 0.295 8.354 8.230 -0.285 0.000 0.431 16 E N 2.650 122.778 120.200 -0.120 0.000 2.092 16 E HA 0.207 4.478 4.350 -0.132 0.000 0.271 16 E C -1.068 175.481 176.600 -0.086 0.000 0.919 16 E CA -0.905 55.431 56.400 -0.107 0.000 0.760 16 E CB -0.185 29.467 29.700 -0.080 0.000 1.106 16 E HN 0.199 8.502 8.360 -0.096 0.000 0.408 17 V N -1.279 118.581 119.914 -0.090 0.000 3.164 17 V HA 0.512 4.596 4.120 -0.060 0.000 0.313 17 V C -1.453 174.606 176.094 -0.059 0.000 1.188 17 V CA -3.430 58.828 62.300 -0.071 0.000 1.058 17 V CB 3.283 35.059 31.823 -0.078 0.000 1.110 17 V HN 0.400 8.525 8.190 -0.107 0.000 0.453 18 E N 0.061 120.233 120.200 -0.046 0.000 2.334 18 E HA 0.262 4.589 4.350 -0.037 0.000 0.256 18 E C 0.641 177.221 176.600 -0.033 0.000 0.958 18 E CA -1.926 54.452 56.400 -0.036 0.000 0.821 18 E CB 2.022 31.705 29.700 -0.027 0.000 1.269 18 E HN -0.013 8.321 8.360 -0.044 0.000 0.413 19 S N -0.523 115.162 115.700 -0.025 0.000 2.607 19 S HA -0.111 4.345 4.470 -0.023 0.000 0.224 19 S C -0.036 174.556 174.600 -0.013 0.000 0.969 19 S CA 1.172 59.360 58.200 -0.019 0.000 0.927 19 S CB -0.206 62.986 63.200 -0.014 0.000 0.772 19 S HN 0.378 8.675 8.310 -0.022 0.000 0.533 20 S N -3.425 112.267 115.700 -0.014 0.000 2.666 20 S HA 0.184 4.651 4.470 -0.005 0.000 0.239 20 S C 0.117 174.711 174.600 -0.009 0.000 1.031 20 S CA -1.001 57.193 58.200 -0.009 0.000 1.015 20 S CB 0.610 63.805 63.200 -0.008 0.000 0.981 20 S HN -0.543 7.658 8.310 -0.018 0.099 0.547 21 D N 3.943 124.333 120.400 -0.016 0.000 2.363 21 D HA 0.019 4.649 4.640 -0.017 0.000 0.240 21 D C -1.219 175.076 176.300 -0.009 0.000 1.236 21 D CA 1.568 55.556 54.000 -0.019 0.000 0.927 21 D CB 1.874 42.654 40.800 -0.034 0.000 1.150 21 D HN -0.554 7.634 8.370 -0.021 0.169 0.458 22 T N -5.895 108.654 114.554 -0.009 0.000 2.901 22 T HA 0.366 4.818 4.350 0.018 -0.091 0.293 22 T C 1.010 175.705 174.700 -0.010 0.000 1.084 22 T CA -2.552 59.550 62.100 0.004 0.000 1.008 22 T CB 3.835 72.710 68.868 0.011 0.000 1.170 22 T HN -0.239 7.992 8.240 -0.015 0.000 0.509 23 I N 1.021 121.589 120.570 -0.003 0.000 2.127 23 I HA -0.464 3.676 4.170 -0.051 0.000 0.241 23 I C 1.522 177.626 176.117 -0.021 0.000 1.075 23 I CA 2.592 63.875 61.300 -0.028 0.000 1.334 23 I CB -1.399 36.581 38.000 -0.033 0.000 1.040 23 I HN 0.020 8.244 8.210 0.022 0.000 0.405 24 D N -1.512 118.884 120.400 -0.007 0.000 2.172 24 D HA -0.439 4.314 4.640 -0.007 -0.117 0.196 24 D C 2.137 178.430 176.300 -0.011 0.000 0.999 24 D CA 3.656 57.653 54.000 -0.006 0.000 0.856 24 D CB -0.150 40.650 40.800 0.001 0.000 0.934 24 D HN 0.271 8.643 8.370 0.003 0.000 0.453 25 N N -1.334 117.358 118.700 -0.014 0.000 2.142 25 N HA -0.245 4.486 4.740 -0.015 0.000 0.186 25 N C 2.179 177.674 175.510 -0.026 0.000 1.023 25 N CA 2.583 55.622 53.050 -0.018 0.000 0.852 25 N CB -0.138 38.337 38.487 -0.019 0.000 0.998 25 N HN -0.720 7.545 8.380 -0.012 0.109 0.424 26 V N 0.432 120.326 119.914 -0.033 0.000 2.332 26 V HA -0.530 3.563 4.120 -0.046 0.000 0.248 26 V C 1.541 177.616 176.094 -0.032 0.000 1.055 26 V CA 4.428 66.703 62.300 -0.041 0.000 1.038 26 V CB -0.450 31.340 31.823 -0.054 0.000 0.651 26 V HN -0.333 7.747 8.190 -0.033 0.090 0.450 27 K N -1.067 119.318 120.400 -0.025 0.000 2.032 27 K HA -0.372 3.937 4.320 -0.017 0.000 0.209 27 K C 2.558 179.149 176.600 -0.015 0.000 1.048 27 K CA 2.688 58.964 56.287 -0.018 0.000 0.927 27 K CB -1.231 31.261 32.500 -0.013 0.000 0.712 27 K HN -0.308 7.926 8.250 -0.026 0.000 0.441 28 S N -0.082 115.610 115.700 -0.015 0.000 2.370 28 S HA -0.460 4.004 4.470 -0.010 0.000 0.226 28 S C 1.722 176.313 174.600 -0.015 0.000 1.033 28 S CA 3.440 61.633 58.200 -0.013 0.000 1.011 28 S CB -0.457 62.736 63.200 -0.012 0.000 0.852 28 S HN -0.510 7.791 8.310 -0.015 0.000 0.457 29 K N 2.280 122.668 120.400 -0.020 0.000 2.032 29 K HA -0.337 3.970 4.320 -0.021 0.000 0.209 29 K C 2.751 179.339 176.600 -0.021 0.000 1.048 29 K CA 2.977 59.250 56.287 -0.024 0.000 0.927 29 K CB -0.137 32.343 32.500 -0.033 0.000 0.712 29 K HN -0.544 7.693 8.250 -0.023 0.000 0.441 30 I N -1.264 119.294 120.570 -0.020 0.000 2.286 30 I HA -0.480 3.680 4.170 -0.017 0.000 0.248 30 I C 1.853 177.964 176.117 -0.010 0.000 1.115 30 I CA 3.842 65.132 61.300 -0.015 0.000 1.392 30 I CB -0.211 37.781 38.000 -0.013 0.000 1.065 30 I HN -0.237 7.959 8.210 -0.023 0.000 0.418 31 Q N 1.149 120.943 119.800 -0.009 0.000 2.061 31 Q HA -0.363 3.975 4.340 -0.004 0.000 0.204 31 Q C 1.930 177.926 176.000 -0.006 0.000 0.984 31 Q CA 2.976 58.775 55.803 -0.006 0.000 0.846 31 Q CB -0.449 28.285 28.738 -0.006 0.000 0.902 31 Q HN -0.198 7.975 8.270 -0.011 0.091 0.421 32 D N -3.294 117.101 120.400 -0.008 0.000 2.317 32 D HA -0.164 4.473 4.640 -0.006 0.000 0.211 32 D C 1.675 177.970 176.300 -0.008 0.000 0.966 32 D CA 1.992 55.987 54.000 -0.008 0.000 0.876 32 D CB 0.143 40.937 40.800 -0.010 0.000 0.927 32 D HN -0.472 7.892 8.370 -0.010 0.000 0.519 33 K N -1.057 119.337 120.400 -0.009 0.000 1.991 33 K HA -0.087 4.228 4.320 -0.010 0.000 0.208 33 K C 1.550 178.147 176.600 -0.005 0.000 1.038 33 K CA 2.033 58.314 56.287 -0.009 0.000 0.943 33 K CB 0.448 32.941 32.500 -0.012 0.000 0.736 33 K HN -0.529 7.537 8.250 -0.010 0.178 0.440 34 E N -4.144 116.054 120.200 -0.003 0.000 2.121 34 E HA 0.120 4.471 4.350 0.000 0.000 0.194 34 E C 0.813 177.413 176.600 0.000 0.000 0.940 34 E CA 0.201 56.601 56.400 -0.000 0.000 0.884 34 E CB 1.423 31.125 29.700 0.002 0.000 0.874 34 E HN -0.158 8.200 8.360 -0.004 0.000 0.471 35 G N -3.554 105.246 108.800 -0.000 0.000 2.789 35 G HA2 -0.201 3.983 3.960 -0.001 0.000 0.218 35 G HA3 -0.201 3.759 3.960 0.001 0.000 0.218 35 G C -0.858 174.043 174.900 0.001 0.000 0.980 35 G CA -0.248 44.852 45.100 0.000 0.000 0.848 35 G HN -0.535 7.755 8.290 -0.000 0.000 0.591 36 I N 2.487 123.058 120.570 0.002 0.000 2.662 36 I HA -0.038 4.135 4.170 0.005 0.000 0.285 36 I C -1.159 174.959 176.117 0.002 0.000 1.161 36 I CA -3.486 57.816 61.300 0.004 0.000 1.415 36 I CB -1.131 36.872 38.000 0.005 0.000 1.385 36 I HN -0.256 7.954 8.210 0.001 0.000 0.552 37 P HA 0.119 4.540 4.420 0.001 0.000 0.258 37 P C -1.520 175.781 177.300 0.002 0.000 1.172 37 P CA -0.372 62.729 63.100 0.002 0.000 0.762 37 P CB -0.210 31.492 31.700 0.003 0.000 0.764 38 P HA -0.135 4.285 4.420 -0.001 0.000 0.219 38 P C 0.277 177.578 177.300 0.001 0.000 1.150 38 P CA 2.218 65.318 63.100 -0.000 0.000 0.814 38 P CB 0.450 32.149 31.700 -0.002 0.000 0.787 39 D N -6.889 113.512 120.400 0.002 0.000 2.371 39 D HA -0.210 4.432 4.640 0.003 0.000 0.221 39 D C 0.692 176.995 176.300 0.004 0.000 0.986 39 D CA 1.684 55.686 54.000 0.003 0.000 0.899 39 D CB -0.022 40.780 40.800 0.003 0.000 0.902 39 D HN 0.144 8.493 8.370 0.002 0.022 0.530 40 Q N -2.554 117.248 119.800 0.004 0.000 2.581 40 Q HA 0.112 4.455 4.340 0.005 0.000 0.222 40 Q C 0.924 176.928 176.000 0.006 0.000 0.904 40 Q CA 0.561 56.367 55.803 0.005 0.000 0.923 40 Q CB 1.745 30.486 28.738 0.005 0.000 1.117 40 Q HN -0.688 7.387 8.270 0.003 0.197 0.618 41 Q N 1.356 121.160 119.800 0.007 0.000 2.333 41 Q HA -0.191 4.269 4.340 0.012 -0.113 0.299 41 Q C -0.287 175.717 176.000 0.007 0.000 1.067 41 Q CA 1.040 56.848 55.803 0.009 0.000 0.943 41 Q CB 0.286 29.028 28.738 0.007 0.000 1.233 41 Q HN -0.007 8.266 8.270 0.005 0.000 0.401 42 R N 0.659 121.165 120.500 0.011 0.000 2.564 42 R HA 0.299 4.639 4.340 0.001 0.000 0.284 42 R C -1.739 174.569 176.300 0.014 0.000 1.031 42 R CA -1.557 54.547 56.100 0.008 0.000 0.904 42 R CB 3.708 34.013 30.300 0.008 0.000 1.199 42 R HN 0.081 8.358 8.270 0.018 0.004 0.443 43 L N 3.832 125.053 121.223 -0.003 0.000 2.349 43 L HA 0.572 5.110 4.340 0.025 -0.183 0.275 43 L C -0.472 176.407 176.870 0.015 0.000 1.115 43 L CA -0.497 54.343 54.840 -0.001 0.000 0.820 43 L CB 0.927 42.957 42.059 -0.049 0.000 1.135 43 L HN 0.463 8.684 8.230 -0.016 0.000 0.445 44 I N 1.765 122.390 120.570 0.092 0.000 2.730 44 I HA 0.253 4.572 4.170 0.064 -0.110 0.298 44 I C -2.061 174.242 176.117 0.310 0.000 1.089 44 I CA -1.079 60.301 61.300 0.133 0.000 1.041 44 I CB 3.764 41.819 38.000 0.092 0.000 1.235 44 I HN 0.334 8.620 8.210 0.128 0.000 0.423 45 F N 5.373 125.356 119.950 0.054 0.000 2.605 45 F HA 0.446 5.093 4.527 0.200 0.000 0.320 45 F C -1.494 174.350 175.800 0.074 0.000 1.159 45 F CA -0.685 57.371 58.000 0.094 0.000 0.999 45 F CB 3.940 42.953 39.000 0.021 0.000 1.258 45 F HN 0.442 8.849 8.300 0.178 0.000 0.464 46 A N 6.759 129.275 122.820 -0.506 0.000 2.816 46 A HA -0.442 3.654 4.320 -0.374 0.000 0.270 46 A C -0.334 177.136 177.584 -0.190 0.000 1.413 46 A CA 1.286 53.061 52.037 -0.438 0.000 0.866 46 A CB -1.713 16.934 19.000 -0.588 0.000 1.032 46 A HN 1.257 9.163 8.150 -0.406 0.000 0.642 47 G N -5.391 103.329 108.800 -0.134 0.000 2.284 47 G HA2 -0.444 3.437 3.960 -0.132 0.000 0.230 47 G HA3 -0.444 3.461 3.960 -0.092 0.000 0.230 47 G C -0.384 174.493 174.900 -0.039 0.000 1.021 47 G CA -0.141 44.900 45.100 -0.099 0.000 0.619 47 G HN 0.245 8.411 8.290 -0.120 0.053 0.510 48 K N 3.715 124.115 120.400 0.000 0.000 2.258 48 K HA 0.082 4.427 4.320 0.042 0.000 0.284 48 K C -0.959 175.674 176.600 0.053 0.000 1.051 48 K CA -1.695 54.626 56.287 0.055 0.000 0.923 48 K CB 0.702 33.277 32.500 0.124 0.000 1.046 48 K HN -0.373 7.768 8.250 -0.020 0.097 0.474 49 Q N 6.727 126.548 119.800 0.034 0.000 2.297 49 Q HA -0.068 4.389 4.340 -0.005 -0.120 0.267 49 Q C -0.392 175.569 176.000 -0.064 0.000 1.006 49 Q CA 0.025 55.827 55.803 -0.001 0.000 0.896 49 Q CB 0.661 29.405 28.738 0.009 0.000 1.186 49 Q HN 0.418 8.712 8.270 0.040 0.000 0.392 50 L N 8.148 129.250 121.223 -0.201 0.000 2.485 50 L HA -0.077 3.666 4.340 -0.995 0.000 0.279 50 L C -0.186 176.578 176.870 -0.178 0.000 1.124 50 L CA -0.046 54.498 54.840 -0.494 0.000 0.888 50 L CB -0.840 40.905 42.059 -0.523 0.000 1.217 50 L HN 0.053 8.099 8.230 -0.134 0.104 0.464 51 E N 4.304 124.517 120.200 0.020 0.000 2.417 51 E HA -0.237 4.147 4.350 0.057 0.000 0.261 51 E C -0.317 176.333 176.600 0.083 0.000 1.000 51 E CA 0.065 56.528 56.400 0.105 0.000 0.919 51 E CB 0.579 30.392 29.700 0.189 0.000 0.955 51 E HN -0.338 8.114 8.360 0.153 0.000 0.455 52 D N 3.719 124.145 120.400 0.043 0.000 2.455 52 D HA -0.268 4.384 4.640 0.020 0.000 0.241 52 D C 0.983 177.313 176.300 0.050 0.000 1.138 52 D CA 1.995 56.015 54.000 0.033 0.000 0.877 52 D CB 0.535 41.346 40.800 0.018 0.000 1.187 52 D HN 0.221 8.611 8.370 0.034 0.000 0.451 53 G N 6.231 115.059 108.800 0.046 0.000 2.493 53 G HA2 -0.278 3.700 3.960 0.031 0.000 0.206 53 G HA3 -0.278 3.708 3.960 0.044 0.000 0.206 53 G C -0.447 174.489 174.900 0.061 0.000 1.109 53 G CA -0.220 44.907 45.100 0.045 0.000 0.689 53 G HN 0.139 8.450 8.290 0.036 0.000 0.516 54 R N 1.549 122.112 120.500 0.106 0.000 2.726 54 R HA 0.173 4.557 4.340 0.074 0.000 0.272 54 R C -0.203 176.181 176.300 0.139 0.000 1.097 54 R CA 0.130 56.308 56.100 0.130 0.000 1.198 54 R CB 0.477 30.903 30.300 0.210 0.000 1.114 54 R HN -0.341 7.939 8.270 0.127 0.066 0.550 55 T N -3.350 111.273 114.554 0.115 0.000 2.867 55 T HA 0.207 4.714 4.350 0.065 -0.118 0.286 55 T C 0.186 174.979 174.700 0.156 0.000 1.022 55 T CA -0.602 61.552 62.100 0.090 0.000 0.933 55 T CB 1.603 70.496 68.868 0.042 0.000 1.280 55 T HN -0.132 8.157 8.240 0.081 0.000 0.566 56 L N -2.749 118.523 121.223 0.082 0.000 2.446 56 L HA 0.191 4.601 4.340 0.117 0.000 0.219 56 L C 1.650 178.570 176.870 0.084 0.000 1.116 56 L CA 1.567 56.450 54.840 0.071 0.000 0.844 56 L CB 0.111 42.153 42.059 -0.028 0.000 0.970 56 L HN 0.215 8.468 8.230 0.040 0.000 0.457 57 S N -1.378 114.355 115.700 0.055 0.000 2.461 57 S HA -0.235 4.252 4.470 0.029 0.000 0.228 57 S C 1.662 176.268 174.600 0.011 0.000 1.005 57 S CA 2.697 60.915 58.200 0.029 0.000 0.942 57 S CB -0.507 62.698 63.200 0.008 0.000 0.776 57 S HN -0.469 7.828 8.310 0.046 0.041 0.514 58 D N 1.636 122.026 120.400 -0.017 0.000 2.348 58 D HA -0.150 4.396 4.640 -0.157 0.000 0.216 58 D C 0.375 176.456 176.300 -0.365 0.000 0.970 58 D CA 1.805 55.679 54.000 -0.210 0.000 0.889 58 D CB 0.161 40.767 40.800 -0.324 0.000 0.912 58 D HN -0.215 8.147 8.370 0.044 0.034 0.524 59 Y N -3.704 116.619 120.300 0.038 0.000 2.612 59 Y HA 0.179 4.791 4.550 0.103 0.000 0.250 59 Y C -1.455 174.521 175.900 0.128 0.000 1.175 59 Y CA -1.231 56.925 58.100 0.094 0.000 1.205 59 Y CB 0.266 38.793 38.460 0.111 0.000 1.201 59 Y HN -0.910 7.439 8.280 0.203 0.053 0.532 60 N N -1.513 117.287 118.700 0.167 0.000 2.708 60 N HA -0.451 4.341 4.740 0.086 0.000 0.251 60 N C -0.578 175.013 175.510 0.135 0.000 1.123 60 N CA 1.026 54.160 53.050 0.141 0.000 0.739 60 N CB -0.498 38.086 38.487 0.161 0.000 1.113 60 N HN -0.557 7.704 8.380 0.101 0.180 0.561 61 I N 0.215 120.797 120.570 0.019 0.000 2.792 61 I HA -0.301 3.527 4.170 -0.569 0.000 0.284 61 I C -0.186 175.850 176.117 -0.134 0.000 1.166 61 I CA 1.789 62.920 61.300 -0.281 0.000 1.375 61 I CB -1.881 35.879 38.000 -0.401 0.000 1.421 61 I HN -0.513 7.693 8.210 0.072 0.047 0.544 62 Q N 7.154 126.924 119.800 -0.050 0.000 2.492 62 Q HA -0.044 4.303 4.340 0.012 0.000 0.184 62 Q C -0.077 175.909 176.000 -0.023 0.000 1.126 62 Q CA -0.113 55.696 55.803 0.011 0.000 1.196 62 Q CB 0.968 29.758 28.738 0.087 0.000 1.240 62 Q HN 0.009 8.285 8.270 0.009 0.000 0.651 63 K N -0.460 119.949 120.400 0.014 0.000 2.144 63 K HA -0.103 4.201 4.320 -0.027 0.000 0.270 63 K C 0.091 176.731 176.600 0.066 0.000 1.005 63 K CA 0.137 56.431 56.287 0.012 0.000 0.932 63 K CB 0.095 32.606 32.500 0.019 0.000 1.021 63 K HN 0.056 8.326 8.250 0.034 0.000 0.462 64 E N -1.784 118.458 120.200 0.071 0.000 2.883 64 E HA -0.401 4.155 4.350 0.199 -0.086 0.271 64 E C -0.959 175.834 176.600 0.323 0.000 1.049 64 E CA 1.317 57.884 56.400 0.277 0.000 0.817 64 E CB -2.404 27.521 29.700 0.375 0.000 1.407 64 E HN 0.202 8.553 8.360 -0.016 0.000 0.434 65 S N -1.391 114.399 115.700 0.149 0.000 2.568 65 S HA -0.152 4.460 4.470 0.237 0.000 0.282 65 S C 0.197 174.930 174.600 0.221 0.000 1.338 65 S CA 2.354 60.656 58.200 0.170 0.000 1.045 65 S CB 0.910 64.076 63.200 -0.056 0.000 0.873 65 S HN -0.842 7.449 8.310 0.044 0.045 0.516 66 T N 5.785 120.493 114.554 0.257 0.000 2.863 66 T HA 0.075 4.622 4.350 0.130 -0.119 0.299 66 T C -0.981 173.743 174.700 0.041 0.000 0.973 66 T CA 0.507 62.679 62.100 0.120 0.000 0.994 66 T CB -0.460 68.430 68.868 0.037 0.000 0.961 66 T HN 0.232 8.674 8.240 0.336 0.000 0.552 67 L N 4.674 125.888 121.223 -0.016 0.000 2.399 67 L HA 0.267 4.839 4.340 0.177 -0.126 0.265 67 L C -0.265 176.463 176.870 -0.236 0.000 1.089 67 L CA -1.631 53.196 54.840 -0.020 0.000 0.802 67 L CB 1.321 43.373 42.059 -0.011 0.000 1.180 67 L HN 0.072 8.224 8.230 0.026 0.094 0.454 68 H N -1.507 117.617 119.070 0.089 0.000 2.679 68 H HA 0.340 5.057 4.556 0.056 -0.128 0.367 68 H C -1.503 173.844 175.328 0.032 0.000 1.162 68 H CA -1.228 54.853 56.048 0.056 0.000 1.181 68 H CB 3.742 33.532 29.762 0.047 0.000 1.693 68 H HN 0.342 8.773 8.280 0.252 0.000 0.538 69 L N 3.042 124.348 121.223 0.138 0.000 2.377 69 L HA 0.558 5.166 4.340 0.066 -0.228 0.270 69 L C -2.130 174.778 176.870 0.064 0.000 0.991 69 L CA -0.691 54.194 54.840 0.075 0.000 0.851 69 L CB 2.036 44.120 42.059 0.043 0.000 1.218 69 L HN 0.254 8.572 8.230 0.147 0.000 0.420 70 V N 7.269 127.213 119.914 0.050 0.000 2.555 70 V HA 0.328 4.469 4.120 0.034 0.000 0.302 70 V C -1.122 174.985 176.094 0.020 0.000 1.038 70 V CA -1.823 60.497 62.300 0.033 0.000 0.887 70 V CB 3.219 35.057 31.823 0.024 0.000 0.991 70 V HN 0.366 8.585 8.190 0.049 0.000 0.434 71 L N 3.859 125.091 121.223 0.016 0.000 2.464 71 L HA -0.028 4.467 4.340 0.011 -0.148 0.264 71 L C 0.885 177.760 176.870 0.009 0.000 1.199 71 L CA -0.434 54.412 54.840 0.011 0.000 0.818 71 L CB 0.349 42.414 42.059 0.010 0.000 1.102 71 L HN 0.266 8.507 8.230 0.017 0.000 0.473 72 R N 0.650 121.154 120.500 0.007 0.000 2.148 72 R HA -0.289 4.054 4.340 0.006 0.000 0.223 72 R C 0.290 176.592 176.300 0.005 0.000 1.088 72 R CA 1.681 57.784 56.100 0.006 0.000 0.985 72 R CB 0.419 30.723 30.300 0.005 0.000 0.880 72 R HN 0.333 8.499 8.270 0.007 0.109 0.451 73 L N -3.098 118.128 121.223 0.005 0.000 0.587 73 L HA -0.307 4.035 4.340 0.004 0.000 0.356 73 L C -1.607 175.265 176.870 0.004 0.000 0.984 73 L CA 0.571 55.414 54.840 0.004 0.000 1.223 73 L CB 0.608 42.669 42.059 0.004 0.000 0.012 73 L HN -0.642 7.569 8.230 0.005 0.023 0.092 74 R N 1.397 121.899 120.500 0.003 0.000 2.534 74 R HA 0.196 4.538 4.340 0.003 0.000 0.301 74 R C -0.373 175.928 176.300 0.002 0.000 0.961 74 R CA -0.128 55.973 56.100 0.003 0.000 0.871 74 R CB 0.796 31.098 30.300 0.003 0.000 1.170 74 R HN 0.204 8.475 8.270 0.003 0.000 0.446 75 G N 4.540 113.342 108.800 0.002 0.000 4.750 75 G HA2 0.027 3.988 3.960 0.002 0.000 0.266 75 G HA3 0.027 3.988 3.960 0.002 0.000 0.266 75 G C -0.068 174.833 174.900 0.002 0.000 1.000 75 G CA -0.157 44.944 45.100 0.002 0.000 0.776 75 G HN 0.341 8.632 8.290 0.002 0.000 0.357 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 8.291 8.290 0.002 0.000 0.925