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 2eei_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQPR LCYLVKEGGS YGFSLKTVQG KKGVYMTDIT PQGVAMRAGV DATA SEQUENCE LADDHLIEVN GENVEDASHE EVVEKVKKSG SRVMFLLVDK ETDKRHVEQK DATA SEQUENCE SGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.667 117.367 115.700 -0.001 0.000 2.592 2 S HA 0.302 4.773 4.470 0.001 0.000 0.243 2 S C -0.748 173.851 174.600 -0.002 0.000 1.160 2 S CA -0.014 58.186 58.200 -0.000 0.000 1.145 2 S CB 0.650 63.851 63.200 0.000 0.000 0.909 2 S HN -0.027 8.282 8.310 -0.002 0.000 0.487 3 S N 3.125 118.824 115.700 -0.003 0.000 2.473 3 S HA 0.053 4.521 4.470 -0.004 0.000 0.312 3 S C -0.447 174.151 174.600 -0.004 0.000 1.087 3 S CA 0.142 58.340 58.200 -0.004 0.000 1.077 3 S CB 0.010 63.207 63.200 -0.004 0.000 1.065 3 S HN -0.173 8.073 8.310 -0.003 0.062 0.510 4 G N 5.678 114.475 108.800 -0.004 0.000 3.439 4 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.684 4 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.684 4 G C -0.724 174.174 174.900 -0.002 0.000 1.005 4 G CA -0.199 44.899 45.100 -0.004 0.000 0.837 4 G HN 0.348 8.635 8.290 -0.004 0.000 0.470 5 S N 2.399 118.099 115.700 -0.000 0.000 2.527 5 S HA 0.038 4.513 4.470 0.009 0.000 0.225 5 S C 0.001 174.605 174.600 0.007 0.000 1.046 5 S CA 0.525 58.728 58.200 0.005 0.000 0.929 5 S CB 0.603 63.803 63.200 0.001 0.000 0.851 5 S HN 0.156 8.465 8.310 -0.002 0.000 0.565 6 S N -0.069 115.633 115.700 0.003 0.000 2.568 6 S HA 0.362 4.836 4.470 0.006 0.000 0.293 6 S C -1.335 173.265 174.600 -0.001 0.000 1.089 6 S CA -0.537 57.664 58.200 0.003 0.000 0.945 6 S CB 1.779 64.981 63.200 0.004 0.000 1.077 6 S HN -0.550 7.759 8.310 -0.000 0.000 0.485 7 G N 0.978 109.777 108.800 -0.002 0.000 3.255 7 G HA2 0.293 4.251 3.960 -0.004 0.000 0.161 7 G HA3 0.293 4.250 3.960 -0.006 0.000 0.161 7 G C -1.164 173.733 174.900 -0.005 0.000 1.173 7 G CA 0.809 45.906 45.100 -0.004 0.000 1.106 7 G HN -0.049 8.241 8.290 -0.000 0.000 0.650 8 Q N 1.187 120.983 119.800 -0.007 0.000 1.993 8 Q HA 0.031 4.367 4.340 -0.007 0.000 0.202 8 Q C -1.081 174.915 176.000 -0.008 0.000 0.984 8 Q CA 1.607 57.405 55.803 -0.008 0.000 0.837 8 Q CB -0.810 27.922 28.738 -0.010 0.000 0.902 8 Q HN -0.081 8.184 8.270 -0.008 0.000 0.423 9 P HA 0.074 4.488 4.420 -0.010 0.000 0.275 9 P C -1.542 175.757 177.300 -0.002 0.000 1.270 9 P CA -0.633 62.461 63.100 -0.010 0.000 0.791 9 P CB 0.831 32.521 31.700 -0.017 0.000 1.089 10 R N -1.679 118.821 120.500 0.001 0.000 2.346 10 R HA 0.296 4.644 4.340 0.012 0.000 0.311 10 R C -1.439 174.875 176.300 0.022 0.000 0.983 10 R CA -1.024 55.083 56.100 0.011 0.000 0.880 10 R CB 1.766 32.073 30.300 0.012 0.000 1.100 10 R HN -0.226 8.043 8.270 -0.003 0.000 0.453 11 L N 4.518 125.762 121.223 0.035 0.000 2.278 11 L HA 0.094 4.464 4.340 0.049 0.000 0.287 11 L C -0.480 176.445 176.870 0.091 0.000 1.072 11 L CA -0.836 54.040 54.840 0.060 0.000 0.819 11 L CB 0.212 42.312 42.059 0.068 0.000 1.176 11 L HN 0.356 8.605 8.230 0.031 0.000 0.435 12 C N 7.423 126.782 119.300 0.098 0.000 2.176 12 C HA 0.082 4.618 4.460 0.126 0.000 0.329 12 C C -1.629 173.464 174.990 0.172 0.000 1.113 12 C CA -0.768 58.326 59.018 0.126 0.000 1.562 12 C CB -0.528 27.263 27.740 0.084 0.000 2.040 12 C HN 1.029 9.307 8.230 0.080 0.000 0.460 13 Y N 6.903 127.247 120.300 0.072 0.000 2.504 13 Y HA 0.049 4.741 4.550 0.029 -0.125 0.351 13 Y C -1.211 174.771 175.900 0.137 0.000 0.988 13 Y CA 0.288 58.428 58.100 0.067 0.000 1.239 13 Y CB 0.430 38.914 38.460 0.039 0.000 1.128 13 Y HN 0.202 8.653 8.280 0.284 0.000 0.525 14 L N 5.263 126.535 121.223 0.081 0.000 2.350 14 L HA 0.180 4.715 4.340 0.325 0.000 0.275 14 L C -1.225 175.810 176.870 0.275 0.000 1.099 14 L CA -0.729 54.282 54.840 0.285 0.000 0.808 14 L CB 1.675 44.016 42.059 0.469 0.000 1.149 14 L HN -0.145 8.016 8.230 -0.115 0.000 0.442 15 V N 1.979 122.100 119.914 0.346 0.000 2.488 15 V HA 0.056 4.327 4.120 0.252 0.000 0.293 15 V C -1.035 175.166 176.094 0.177 0.000 1.027 15 V CA -1.342 61.116 62.300 0.262 0.000 0.862 15 V CB 1.926 33.883 31.823 0.223 0.000 1.008 15 V HN 0.151 8.554 8.190 0.356 0.000 0.428 16 K N 7.596 128.045 120.400 0.081 0.000 2.511 16 K HA -0.271 3.816 4.320 -0.389 0.000 0.277 16 K C -0.649 175.911 176.600 -0.067 0.000 1.025 16 K CA 1.920 58.114 56.287 -0.155 0.000 1.112 16 K CB 0.402 32.794 32.500 -0.180 0.000 0.859 16 K HN -0.030 8.314 8.250 0.156 0.000 0.485 17 E N 3.228 123.372 120.200 -0.094 0.000 3.203 17 E HA 0.145 4.482 4.350 -0.022 0.000 0.200 17 E C -0.351 176.212 176.600 -0.060 0.000 1.089 17 E CA 0.571 56.946 56.400 -0.041 0.000 1.430 17 E CB 1.195 30.894 29.700 -0.002 0.000 1.328 17 E HN 0.308 8.568 8.360 -0.167 0.000 0.580 18 G N -0.173 108.578 108.800 -0.082 0.000 2.702 18 G HA2 0.245 4.167 3.960 -0.063 0.000 0.295 18 G HA3 0.245 4.172 3.960 -0.054 0.000 0.295 18 G C -0.094 174.741 174.900 -0.107 0.000 1.446 18 G CA -0.737 44.318 45.100 -0.075 0.000 0.983 18 G HN -0.207 8.025 8.290 -0.096 0.000 0.520 19 G N 4.616 113.355 108.800 -0.101 0.000 3.133 19 G HA2 -0.530 3.375 3.960 -0.093 0.000 0.357 19 G HA3 -0.530 3.378 3.960 -0.086 0.000 0.357 19 G C -0.391 174.407 174.900 -0.170 0.000 1.229 19 G CA 1.343 46.378 45.100 -0.108 0.000 1.018 19 G HN 0.378 8.618 8.290 -0.083 0.000 0.635 20 S N 1.428 117.025 115.700 -0.171 0.000 2.607 20 S HA 0.252 4.532 4.470 -0.318 0.000 0.303 20 S C 0.140 174.583 174.600 -0.260 0.000 1.086 20 S CA -1.166 56.895 58.200 -0.230 0.000 0.995 20 S CB 2.129 65.248 63.200 -0.136 0.000 1.084 20 S HN -0.244 7.990 8.310 -0.127 0.000 0.507 21 Y N 1.559 121.710 120.300 -0.248 0.000 2.341 21 Y HA -0.292 4.204 4.550 -0.090 0.000 0.357 21 Y C 0.530 176.269 175.900 -0.268 0.000 1.261 21 Y CA 0.812 58.748 58.100 -0.273 0.000 1.547 21 Y CB 0.215 38.339 38.460 -0.560 0.000 1.363 21 Y HN 0.099 8.158 8.280 -0.369 0.000 0.692 22 G N -3.648 105.196 108.800 0.072 0.000 3.314 22 G HA2 0.065 4.028 3.960 0.006 0.000 0.238 22 G HA3 0.065 4.143 3.960 0.107 -0.054 0.238 22 G C -2.367 172.588 174.900 0.092 0.000 1.184 22 G CA -0.521 44.615 45.100 0.060 0.000 0.806 22 G HN 0.296 8.732 8.290 0.243 0.000 0.536 23 F N -3.930 116.046 119.950 0.045 0.000 2.618 23 F HA 1.172 5.900 4.527 -0.022 -0.214 0.332 23 F C -1.877 173.906 175.800 -0.028 0.000 1.061 23 F CA -3.954 54.026 58.000 -0.034 0.000 0.974 23 F CB 2.972 41.881 39.000 -0.152 0.000 1.310 23 F HN -0.947 7.002 8.300 -0.435 0.090 0.491 24 S N -0.257 115.589 115.700 0.243 0.000 2.548 24 S HA 0.344 4.843 4.470 0.048 0.000 0.276 24 S C -1.839 172.847 174.600 0.143 0.000 1.129 24 S CA -0.943 57.334 58.200 0.128 0.000 0.931 24 S CB 2.881 66.113 63.200 0.054 0.000 1.068 24 S HN -0.152 8.334 8.310 0.293 0.000 0.480 25 L N 2.937 124.215 121.223 0.091 0.000 2.331 25 L HA 0.845 5.303 4.340 -0.155 -0.212 0.275 25 L C -0.416 176.356 176.870 -0.164 0.000 1.022 25 L CA -1.217 53.549 54.840 -0.123 0.000 0.812 25 L CB 2.267 44.168 42.059 -0.263 0.000 1.257 25 L HN 0.417 8.725 8.230 0.130 0.000 0.435 26 K N -0.013 120.178 120.400 -0.348 0.000 2.546 26 K HA 0.384 4.699 4.320 -0.009 0.000 0.264 26 K C -1.758 174.638 176.600 -0.340 0.000 0.937 26 K CA -1.409 54.748 56.287 -0.215 0.000 0.833 26 K CB 2.795 35.218 32.500 -0.129 0.000 1.378 26 K HN 0.211 8.160 8.250 -0.502 0.000 0.432 27 T N 0.109 114.587 114.554 -0.125 0.000 2.767 27 T HA 0.158 4.380 4.350 -0.214 0.000 0.288 27 T C 0.022 174.669 174.700 -0.088 0.000 0.963 27 T CA -0.684 61.346 62.100 -0.116 0.000 1.019 27 T CB 0.670 69.544 68.868 0.010 0.000 0.923 27 T HN 0.042 8.289 8.240 0.013 0.000 0.468 28 V N 5.072 124.931 119.914 -0.092 0.000 2.472 28 V HA 0.127 4.239 4.120 -0.014 0.000 0.290 28 V C -0.143 175.947 176.094 -0.007 0.000 1.037 28 V CA -1.812 60.476 62.300 -0.020 0.000 0.908 28 V CB 1.577 33.431 31.823 0.052 0.000 0.985 28 V HN 0.266 8.377 8.190 -0.130 0.000 0.454 29 Q N 7.587 127.384 119.800 -0.004 0.000 2.337 29 Q HA -0.119 4.217 4.340 -0.007 0.000 0.270 29 Q C 0.926 176.917 176.000 -0.015 0.000 1.002 29 Q CA 1.218 57.016 55.803 -0.009 0.000 0.888 29 Q CB -0.017 28.715 28.738 -0.009 0.000 1.222 29 Q HN 0.362 8.631 8.270 -0.002 0.000 0.400 30 G N 4.111 112.901 108.800 -0.016 0.000 2.498 30 G HA2 -0.395 3.551 3.960 -0.022 0.000 0.229 30 G HA3 -0.395 3.538 3.960 -0.045 0.000 0.229 30 G C -0.672 174.218 174.900 -0.017 0.000 1.156 30 G CA -0.014 45.070 45.100 -0.026 0.000 0.680 30 G HN 0.528 8.811 8.290 -0.011 0.000 0.512 31 K N 2.078 122.474 120.400 -0.008 0.000 2.237 31 K HA -0.037 4.288 4.320 0.009 0.000 0.270 31 K C -0.566 176.034 176.600 0.000 0.000 1.015 31 K CA -0.225 56.066 56.287 0.006 0.000 0.949 31 K CB 0.482 33.006 32.500 0.040 0.000 0.976 31 K HN -0.399 7.741 8.250 -0.006 0.106 0.472 32 K N 2.047 122.443 120.400 -0.007 0.000 2.265 32 K HA 0.125 4.452 4.320 0.012 0.000 0.267 32 K C -0.351 176.254 176.600 0.008 0.000 0.994 32 K CA -0.647 55.645 56.287 0.008 0.000 0.860 32 K CB 0.397 32.914 32.500 0.028 0.000 1.099 32 K HN 0.168 8.408 8.250 -0.017 0.000 0.448 33 G N 2.137 110.957 108.800 0.034 0.000 2.587 33 G HA2 -0.223 3.792 3.960 0.091 0.000 0.686 33 G HA3 -0.223 3.972 3.960 0.204 -0.113 0.686 33 G C -2.143 172.766 174.900 0.015 0.000 1.236 33 G CA -0.769 44.383 45.100 0.088 0.000 0.820 33 G HN 0.143 8.446 8.290 0.021 0.000 0.645 34 V N -3.400 116.514 119.914 -0.001 0.000 2.966 34 V HA 0.708 4.614 4.120 -0.356 0.000 0.317 34 V C -1.506 174.562 176.094 -0.043 0.000 1.070 34 V CA -3.319 58.867 62.300 -0.190 0.000 1.008 34 V CB 1.777 33.417 31.823 -0.305 0.000 1.070 34 V HN 0.167 8.389 8.190 0.054 0.000 0.457 35 Y N -4.198 116.052 120.300 -0.084 0.000 2.725 35 Y HA 0.409 4.908 4.550 -0.084 0.000 0.333 35 Y C -2.019 173.815 175.900 -0.111 0.000 1.242 35 Y CA -2.123 55.933 58.100 -0.074 0.000 1.059 35 Y CB 2.010 40.460 38.460 -0.017 0.000 1.306 35 Y HN -0.507 7.352 8.280 -0.703 0.000 0.454 36 M N -0.971 118.749 119.600 0.199 0.000 2.185 36 M HA 0.411 5.115 4.480 0.046 -0.196 0.357 36 M C 0.372 176.828 176.300 0.260 0.000 1.260 36 M CA -0.330 55.035 55.300 0.108 0.000 1.124 36 M CB -0.705 31.876 32.600 -0.032 0.000 1.600 36 M HN 0.267 8.660 8.290 0.172 0.000 0.467 37 T N 3.375 118.036 114.554 0.179 0.000 3.058 37 T HA 0.122 4.607 4.350 0.225 0.000 0.247 37 T C -0.474 174.290 174.700 0.106 0.000 0.987 37 T CA 0.959 63.167 62.100 0.180 0.000 1.062 37 T CB 1.356 70.316 68.868 0.155 0.000 1.048 37 T HN 0.364 8.678 8.240 0.124 0.000 0.468 38 D N 2.940 123.395 120.400 0.092 0.000 2.414 38 D HA 0.238 4.915 4.640 0.062 0.000 0.232 38 D C -1.811 174.540 176.300 0.085 0.000 1.070 38 D CA -0.984 53.059 54.000 0.072 0.000 0.839 38 D CB 0.920 41.752 40.800 0.053 0.000 1.079 38 D HN -0.651 7.778 8.370 0.100 0.000 0.521 39 I N 6.131 126.744 120.570 0.073 0.000 2.361 39 I HA 0.328 4.716 4.170 0.116 -0.149 0.282 39 I C -0.228 175.926 176.117 0.062 0.000 1.075 39 I CA -2.352 58.997 61.300 0.082 0.000 1.205 39 I CB -1.303 36.737 38.000 0.067 0.000 1.406 39 I HN 0.347 8.593 8.210 0.059 0.000 0.481 40 T N 9.512 124.101 114.554 0.058 0.000 2.923 40 T HA -0.089 4.280 4.350 0.032 0.000 0.304 40 T C -1.767 172.958 174.700 0.043 0.000 1.044 40 T CA 1.337 63.461 62.100 0.040 0.000 1.141 40 T CB -0.095 68.790 68.868 0.029 0.000 1.023 40 T HN 0.304 8.583 8.240 0.066 0.000 0.533 41 P HA 0.019 4.459 4.420 0.034 0.000 0.272 41 P C -0.358 176.962 177.300 0.032 0.000 1.223 41 P CA 0.088 63.207 63.100 0.031 0.000 0.784 41 P CB 0.615 32.329 31.700 0.023 0.000 0.923 42 Q N -3.202 116.618 119.800 0.034 0.000 2.358 42 Q HA -0.372 3.990 4.340 0.037 0.000 0.318 42 Q C -1.575 174.447 176.000 0.038 0.000 1.243 42 Q CA 0.805 56.629 55.803 0.034 0.000 0.949 42 Q CB -2.385 26.368 28.738 0.026 0.000 1.224 42 Q HN 0.337 8.627 8.270 0.033 0.000 0.473 43 G N -3.663 105.166 108.800 0.050 0.000 2.938 43 G HA2 0.144 4.130 3.960 0.042 0.000 0.258 43 G HA3 0.144 4.137 3.960 0.054 0.000 0.258 43 G C -1.017 173.933 174.900 0.083 0.000 1.356 43 G CA -1.839 43.294 45.100 0.055 0.000 1.052 43 G HN -0.773 7.539 8.290 0.054 0.011 0.550 44 V N -0.545 119.430 119.914 0.101 0.000 2.407 44 V HA -0.521 3.679 4.120 0.133 0.000 0.248 44 V C 1.859 178.077 176.094 0.207 0.000 1.055 44 V CA 5.005 67.399 62.300 0.156 0.000 1.049 44 V CB 0.253 32.190 31.823 0.190 0.000 0.662 44 V HN 0.326 8.563 8.190 0.079 0.000 0.455 45 A N -0.795 122.156 122.820 0.217 0.000 1.835 45 A HA -0.092 4.377 4.320 0.249 0.000 0.213 45 A C 1.792 179.456 177.584 0.133 0.000 1.210 45 A CA 2.957 55.124 52.037 0.218 0.000 0.605 45 A CB -0.670 18.485 19.000 0.259 0.000 0.860 45 A HN -0.429 7.823 8.150 0.190 0.011 0.447 46 M N -1.367 118.296 119.600 0.105 0.000 2.331 46 M HA -0.318 4.201 4.480 0.065 0.000 0.260 46 M C 1.871 178.214 176.300 0.071 0.000 1.072 46 M CA 1.919 57.264 55.300 0.074 0.000 1.065 46 M CB -0.398 32.238 32.600 0.060 0.000 1.392 46 M HN -0.080 8.276 8.290 0.109 0.000 0.427 47 R N -1.869 118.683 120.500 0.086 0.000 2.100 47 R HA -0.102 4.277 4.340 0.065 0.000 0.220 47 R C 1.216 177.571 176.300 0.091 0.000 1.091 47 R CA 1.905 58.054 56.100 0.081 0.000 0.986 47 R CB -0.283 30.068 30.300 0.085 0.000 0.888 47 R HN -0.349 7.931 8.270 0.101 0.051 0.444 48 A N -3.807 119.084 122.820 0.117 0.000 2.067 48 A HA -0.132 4.267 4.320 0.132 0.000 0.219 48 A C -0.229 177.412 177.584 0.094 0.000 1.158 48 A CA 0.925 53.039 52.037 0.128 0.000 0.661 48 A CB 0.797 19.898 19.000 0.169 0.000 0.801 48 A HN -0.295 7.832 8.150 0.132 0.102 0.452 49 G N -2.797 106.047 108.800 0.074 0.000 2.164 49 G HA2 -0.307 3.680 3.960 0.045 0.000 0.212 49 G HA3 -0.307 3.683 3.960 0.050 0.000 0.212 49 G C -0.987 173.936 174.900 0.038 0.000 1.031 49 G CA -0.268 44.862 45.100 0.052 0.000 0.730 49 G HN -0.387 7.915 8.290 0.079 0.035 0.501 50 V N 0.435 120.370 119.914 0.035 0.000 2.370 50 V HA 0.157 4.275 4.120 -0.003 0.000 0.279 50 V C -1.433 174.661 176.094 -0.001 0.000 1.029 50 V CA -1.171 61.129 62.300 0.001 0.000 0.870 50 V CB 1.059 32.856 31.823 -0.044 0.000 0.984 50 V HN -0.985 7.237 8.190 0.053 0.000 0.451 51 L N 7.195 128.412 121.223 -0.010 0.000 2.454 51 L HA 0.222 4.566 4.340 0.006 0.000 0.256 51 L C -0.370 176.492 176.870 -0.013 0.000 1.136 51 L CA -0.823 54.013 54.840 -0.006 0.000 0.804 51 L CB 1.159 43.212 42.059 -0.010 0.000 1.181 51 L HN -0.089 8.132 8.230 -0.015 0.000 0.469 52 A N -0.979 121.839 122.820 -0.003 0.000 2.240 52 A HA -0.157 4.177 4.320 0.023 0.000 0.292 52 A C -0.974 176.588 177.584 -0.036 0.000 1.121 52 A CA -0.221 51.820 52.037 0.007 0.000 0.851 52 A CB 0.836 19.852 19.000 0.027 0.000 1.167 52 A HN -0.268 7.882 8.150 0.000 0.000 0.503 53 D N -3.208 117.157 120.400 -0.058 0.000 2.737 53 D HA -0.390 3.910 4.640 -0.567 0.000 0.233 53 D C -1.862 174.283 176.300 -0.258 0.000 1.155 53 D CA 1.844 55.675 54.000 -0.281 0.000 0.667 53 D CB -0.740 39.928 40.800 -0.219 0.000 1.060 53 D HN 0.251 8.559 8.370 0.036 0.084 0.427 54 D N -1.861 118.468 120.400 -0.118 0.000 2.392 54 D HA 0.223 4.824 4.640 -0.064 0.000 0.228 54 D C -0.883 175.453 176.300 0.061 0.000 1.074 54 D CA -1.127 52.846 54.000 -0.046 0.000 0.838 54 D CB 1.213 41.992 40.800 -0.034 0.000 1.067 54 D HN -0.810 7.520 8.370 -0.038 0.017 0.511 55 H N 5.011 124.045 119.070 -0.060 0.000 3.070 55 H HA -0.264 4.369 4.556 0.129 0.000 0.313 55 H C -0.647 174.695 175.328 0.024 0.000 0.997 55 H CA -0.048 56.015 56.048 0.026 0.000 1.438 55 H CB 0.838 30.600 29.762 0.001 0.000 1.455 55 H HN 0.440 8.768 8.280 0.081 0.000 0.575 56 L N 5.410 126.730 121.223 0.163 0.000 2.453 56 L HA -0.307 4.011 4.340 -0.036 0.000 0.272 56 L C -0.278 176.446 176.870 -0.244 0.000 1.182 56 L CA 1.424 56.244 54.840 -0.032 0.000 0.858 56 L CB 0.154 42.231 42.059 0.030 0.000 1.120 56 L HN -0.204 8.287 8.230 0.436 0.000 0.474 57 I N 0.374 120.846 120.570 -0.164 0.000 3.718 57 I HA 0.114 4.310 4.170 -0.273 -0.190 0.297 57 I C -0.659 175.402 176.117 -0.093 0.000 1.220 57 I CA 0.088 61.282 61.300 -0.175 0.000 1.381 57 I CB 0.904 38.824 38.000 -0.133 0.000 1.238 57 I HN 0.595 8.751 8.210 -0.088 0.000 0.448 58 E N -4.122 116.045 120.200 -0.054 0.000 2.401 58 E HA 0.236 4.807 4.350 -0.038 -0.244 0.283 58 E C -2.529 174.038 176.600 -0.054 0.000 1.053 58 E CA -0.587 55.786 56.400 -0.046 0.000 0.842 58 E CB 2.989 32.659 29.700 -0.051 0.000 1.222 58 E HN -0.714 7.622 8.360 -0.039 0.000 0.429 59 V N 1.191 121.055 119.914 -0.083 0.000 2.495 59 V HA 0.381 4.487 4.120 -0.323 -0.180 0.298 59 V C 0.592 176.540 176.094 -0.243 0.000 1.031 59 V CA -2.031 60.141 62.300 -0.214 0.000 0.871 59 V CB 2.203 33.941 31.823 -0.141 0.000 0.988 59 V HN 0.703 8.742 8.190 -0.061 0.114 0.432 60 N N 9.415 127.898 118.700 -0.361 0.000 2.678 60 N HA -0.432 4.184 4.740 -0.287 -0.047 0.249 60 N C -0.185 175.245 175.510 -0.133 0.000 1.119 60 N CA 1.164 54.060 53.050 -0.257 0.000 0.718 60 N CB -0.629 37.721 38.487 -0.229 0.000 1.060 60 N HN 1.072 9.055 8.380 -0.537 0.076 0.552 61 G N -4.782 103.951 108.800 -0.111 0.000 2.132 61 G HA2 -0.488 3.674 3.960 -0.051 0.000 0.228 61 G HA3 -0.488 3.445 3.960 -0.046 0.000 0.228 61 G C -1.539 173.330 174.900 -0.051 0.000 1.000 61 G CA -0.046 45.018 45.100 -0.061 0.000 0.693 61 G HN 0.101 8.273 8.290 -0.137 0.036 0.515 62 E N 0.493 120.656 120.200 -0.061 0.000 2.267 62 E HA 0.157 4.488 4.350 -0.031 0.000 0.248 62 E C -1.327 175.253 176.600 -0.034 0.000 0.899 62 E CA -2.224 54.152 56.400 -0.041 0.000 0.764 62 E CB 1.837 31.514 29.700 -0.037 0.000 1.227 62 E HN -0.112 8.122 8.360 -0.086 0.075 0.421 63 N N 7.356 126.039 118.700 -0.028 0.000 2.301 63 N HA -0.330 4.592 4.740 -0.038 -0.204 0.267 63 N C -0.129 175.372 175.510 -0.014 0.000 1.304 63 N CA 1.998 55.032 53.050 -0.027 0.000 0.851 63 N CB 0.027 38.501 38.487 -0.022 0.000 1.070 63 N HN 0.575 8.940 8.380 -0.025 0.000 0.483 64 V N -0.785 119.120 119.914 -0.016 0.000 3.380 64 V HA 0.323 4.454 4.120 0.018 0.000 0.307 64 V C 1.212 177.318 176.094 0.021 0.000 1.434 64 V CA -1.078 61.228 62.300 0.010 0.000 1.075 64 V CB 0.619 32.457 31.823 0.024 0.000 0.954 64 V HN -0.259 7.789 8.190 -0.033 0.123 0.444 65 E N 3.599 123.788 120.200 -0.017 0.000 2.095 65 E HA -0.404 4.084 4.350 -0.107 -0.202 0.212 65 E C 0.378 177.064 176.600 0.144 0.000 1.044 65 E CA 3.662 60.061 56.400 -0.002 0.000 0.857 65 E CB -0.384 29.289 29.700 -0.044 0.000 0.764 65 E HN -0.524 7.754 8.360 -0.042 0.057 0.462 66 D N -5.343 115.108 120.400 0.085 0.000 2.755 66 D HA 0.057 4.762 4.640 0.107 0.000 0.257 66 D C -1.778 174.557 176.300 0.059 0.000 1.291 66 D CA -1.312 52.737 54.000 0.082 0.000 0.836 66 D CB -1.612 39.225 40.800 0.062 0.000 1.059 66 D HN -0.088 8.312 8.370 0.050 0.000 0.486 67 A N 0.648 123.504 122.820 0.059 0.000 2.301 67 A HA 0.318 4.664 4.320 0.043 0.000 0.312 67 A C -0.520 177.097 177.584 0.055 0.000 1.182 67 A CA -0.487 51.579 52.037 0.049 0.000 0.826 67 A CB 1.414 20.440 19.000 0.044 0.000 1.134 67 A HN -0.054 7.956 8.150 0.071 0.182 0.501 68 S N 3.399 119.133 115.700 0.056 0.000 2.562 68 S HA -0.086 4.422 4.470 0.063 0.000 0.281 68 S C 0.864 175.534 174.600 0.117 0.000 1.333 68 S CA -0.888 57.354 58.200 0.071 0.000 1.052 68 S CB 0.596 63.831 63.200 0.058 0.000 0.884 68 S HN 0.354 8.693 8.310 0.050 0.000 0.506 69 H N 5.697 124.769 119.070 0.003 0.000 2.325 69 H HA -0.496 4.063 4.556 0.006 0.000 0.293 69 H C 1.760 177.098 175.328 0.017 0.000 1.106 69 H CA 4.518 60.568 56.048 0.003 0.000 1.247 69 H CB 0.385 30.138 29.762 -0.015 0.000 1.359 69 H HN 0.669 9.049 8.280 0.166 0.000 0.488 70 E N -2.948 117.331 120.200 0.133 0.000 2.118 70 E HA -0.385 3.963 4.350 -0.005 0.000 0.195 70 E C 2.859 179.503 176.600 0.072 0.000 0.992 70 E CA 3.222 59.650 56.400 0.046 0.000 0.804 70 E CB -0.562 29.147 29.700 0.015 0.000 0.741 70 E HN 0.598 9.030 8.360 0.123 0.003 0.458 71 E N -1.303 118.945 120.200 0.080 0.000 2.077 71 E HA -0.229 4.151 4.350 0.051 0.000 0.193 71 E C 2.605 179.255 176.600 0.083 0.000 0.989 71 E CA 2.458 58.897 56.400 0.066 0.000 0.800 71 E CB -0.357 29.375 29.700 0.054 0.000 0.746 71 E HN -0.131 8.162 8.360 0.085 0.119 0.452 72 V N 1.248 121.233 119.914 0.118 0.000 2.239 72 V HA -0.529 3.654 4.120 0.105 0.000 0.242 72 V C 1.432 177.629 176.094 0.172 0.000 1.038 72 V CA 4.868 67.250 62.300 0.136 0.000 1.002 72 V CB 0.086 31.989 31.823 0.134 0.000 0.641 72 V HN -0.398 7.787 8.190 0.134 0.085 0.449 73 V N -0.674 119.381 119.914 0.234 0.000 2.428 73 V HA -0.615 3.650 4.120 0.242 0.000 0.255 73 V C 1.661 177.833 176.094 0.131 0.000 1.080 73 V CA 4.123 66.545 62.300 0.203 0.000 1.083 73 V CB -0.265 31.643 31.823 0.141 0.000 0.665 73 V HN 0.139 8.523 8.190 0.322 0.000 0.461 74 E N -1.836 118.422 120.200 0.097 0.000 2.122 74 E HA -0.205 4.182 4.350 0.062 0.000 0.190 74 E C 2.117 178.757 176.600 0.067 0.000 0.977 74 E CA 2.936 59.376 56.400 0.067 0.000 0.820 74 E CB -0.244 29.484 29.700 0.046 0.000 0.770 74 E HN -0.432 7.958 8.360 0.102 0.031 0.462 75 K N 0.291 120.732 120.400 0.069 0.000 2.217 75 K HA -0.245 4.093 4.320 0.031 0.000 0.202 75 K C 2.337 178.966 176.600 0.049 0.000 1.051 75 K CA 3.053 59.367 56.287 0.045 0.000 0.952 75 K CB -0.150 32.368 32.500 0.030 0.000 0.736 75 K HN -0.233 7.962 8.250 0.081 0.103 0.453 76 V N -1.226 118.751 119.914 0.105 0.000 2.323 76 V HA -0.362 3.799 4.120 0.068 0.000 0.244 76 V C 1.598 177.792 176.094 0.168 0.000 1.041 76 V CA 3.525 65.914 62.300 0.148 0.000 1.025 76 V CB -0.535 31.456 31.823 0.279 0.000 0.656 76 V HN 0.342 8.583 8.190 0.130 0.026 0.451 77 K N -1.983 118.509 120.400 0.153 0.000 2.097 77 K HA -0.216 4.199 4.320 0.158 0.000 0.205 77 K C 2.574 179.223 176.600 0.082 0.000 1.050 77 K CA 2.866 59.228 56.287 0.125 0.000 0.938 77 K CB -0.629 31.927 32.500 0.093 0.000 0.718 77 K HN -0.820 7.517 8.250 0.145 0.000 0.442 78 K N -1.134 119.302 120.400 0.062 0.000 2.062 78 K HA -0.174 4.168 4.320 0.035 0.000 0.205 78 K C 2.165 178.783 176.600 0.031 0.000 1.051 78 K CA 2.124 58.434 56.287 0.039 0.000 0.941 78 K CB -0.102 32.415 32.500 0.029 0.000 0.719 78 K HN -0.261 8.028 8.250 0.066 0.000 0.440 79 S N -2.267 113.449 115.700 0.026 0.000 2.409 79 S HA -0.316 4.147 4.470 -0.013 0.000 0.237 79 S C 0.522 175.132 174.600 0.016 0.000 1.060 79 S CA 2.973 61.174 58.200 0.001 0.000 1.052 79 S CB 0.271 63.450 63.200 -0.034 0.000 0.871 79 S HN -0.244 7.975 8.310 0.034 0.111 0.465 80 G N -2.961 105.865 108.800 0.043 0.000 2.055 80 G HA2 -0.185 3.797 3.960 0.037 0.000 0.160 80 G HA3 -0.185 3.795 3.960 0.034 0.000 0.160 80 G C -1.227 173.710 174.900 0.062 0.000 1.087 80 G CA 0.042 45.168 45.100 0.043 0.000 1.269 80 G HN -0.700 7.607 8.290 0.061 0.019 0.461 81 S N 3.279 119.016 115.700 0.061 0.000 2.564 81 S HA 0.221 4.723 4.470 0.053 0.000 0.231 81 S C -0.572 174.097 174.600 0.115 0.000 1.067 81 S CA 0.662 58.902 58.200 0.067 0.000 0.908 81 S CB 1.765 64.992 63.200 0.045 0.000 0.809 81 S HN 0.273 8.614 8.310 0.052 0.000 0.491 82 R N -1.212 119.343 120.500 0.091 0.000 2.832 82 R HA 0.352 4.865 4.340 0.147 -0.085 0.271 82 R C -1.564 174.670 176.300 -0.111 0.000 0.996 82 R CA -0.896 55.238 56.100 0.057 0.000 0.977 82 R CB 3.348 33.707 30.300 0.099 0.000 1.168 82 R HN -0.545 7.764 8.270 0.065 0.000 0.482 83 V N -6.093 113.611 119.914 -0.349 0.000 3.147 83 V HA 0.435 4.260 4.120 -0.491 0.000 0.306 83 V C -2.422 173.088 176.094 -0.973 0.000 1.209 83 V CA -2.738 59.191 62.300 -0.618 0.000 1.023 83 V CB 4.059 35.456 31.823 -0.711 0.000 1.059 83 V HN 0.265 8.257 8.190 -0.331 0.000 0.435 84 M N 1.881 120.958 119.600 -0.871 0.000 2.023 84 M HA 0.272 4.364 4.480 -0.646 0.000 0.325 84 M C -1.778 174.184 176.300 -0.563 0.000 0.963 84 M CA -0.763 54.160 55.300 -0.627 0.000 0.928 84 M CB 1.170 33.607 32.600 -0.272 0.000 1.429 84 M HN 0.178 8.094 8.290 -0.735 -0.067 0.404 85 F N 6.444 126.269 119.950 -0.209 0.000 2.408 85 F HA 0.403 4.948 4.527 -0.201 -0.139 0.344 85 F C -1.839 173.881 175.800 -0.134 0.000 1.112 85 F CA -1.052 56.823 58.000 -0.208 0.000 1.096 85 F CB 1.854 40.659 39.000 -0.325 0.000 1.129 85 F HN 0.988 9.171 8.300 -0.195 0.000 0.486 86 L N 4.525 125.782 121.223 0.058 0.000 2.343 86 L HA 0.597 4.950 4.340 0.022 0.000 0.278 86 L C -2.416 174.445 176.870 -0.015 0.000 0.996 86 L CA -0.861 53.986 54.840 0.012 0.000 0.831 86 L CB 2.417 44.468 42.059 -0.013 0.000 1.232 86 L HN 0.003 8.268 8.230 0.059 0.000 0.413 87 L N 3.911 125.122 121.223 -0.019 0.000 2.403 87 L HA 0.639 5.040 4.340 -0.059 -0.096 0.253 87 L C -1.451 175.402 176.870 -0.028 0.000 1.045 87 L CA -1.336 53.482 54.840 -0.036 0.000 0.845 87 L CB 3.745 45.782 42.059 -0.038 0.000 1.447 87 L HN -0.464 7.762 8.230 -0.007 0.000 0.411 88 V N -0.954 118.944 119.914 -0.026 0.000 2.732 88 V HA 0.123 4.232 4.120 -0.019 0.000 0.310 88 V C -1.423 174.659 176.094 -0.020 0.000 1.053 88 V CA -1.751 60.537 62.300 -0.020 0.000 0.957 88 V CB 1.862 33.675 31.823 -0.017 0.000 1.018 88 V HN -0.214 7.962 8.190 -0.023 0.000 0.452 89 D N 0.941 121.330 120.400 -0.019 0.000 2.400 89 D HA -0.131 4.495 4.640 -0.023 0.000 0.238 89 D C 1.066 177.347 176.300 -0.031 0.000 1.157 89 D CA 0.757 54.743 54.000 -0.022 0.000 0.889 89 D CB 1.741 42.531 40.800 -0.017 0.000 1.199 89 D HN 0.140 8.500 8.370 -0.016 0.000 0.436 90 K N 2.974 123.351 120.400 -0.038 0.000 2.148 90 K HA -0.141 4.376 4.320 -0.065 -0.237 0.204 90 K C 0.783 177.359 176.600 -0.041 0.000 1.050 90 K CA 2.329 58.585 56.287 -0.052 0.000 0.942 90 K CB -0.124 32.342 32.500 -0.057 0.000 0.724 90 K HN 0.315 8.545 8.250 -0.034 0.000 0.446 91 E N -1.239 118.943 120.200 -0.030 0.000 2.051 91 E HA -0.152 4.182 4.350 -0.027 0.000 0.189 91 E C 1.482 178.068 176.600 -0.024 0.000 0.979 91 E CA 1.717 58.102 56.400 -0.025 0.000 0.803 91 E CB 0.104 29.793 29.700 -0.018 0.000 0.761 91 E HN -0.746 7.795 8.360 -0.027 -0.197 0.451 92 T N -0.007 114.534 114.554 -0.021 0.000 2.652 92 T HA -0.249 4.091 4.350 -0.017 0.000 0.267 92 T C 0.372 175.059 174.700 -0.022 0.000 1.039 92 T CA 1.814 63.903 62.100 -0.019 0.000 1.153 92 T CB 0.137 68.995 68.868 -0.016 0.000 0.863 92 T HN -0.397 7.830 8.240 -0.021 0.000 0.428 93 D N 1.970 122.355 120.400 -0.024 0.000 2.372 93 D HA -0.013 4.615 4.640 -0.020 0.000 0.243 93 D C -0.977 175.301 176.300 -0.038 0.000 1.297 93 D CA 0.211 54.195 54.000 -0.026 0.000 0.958 93 D CB 0.785 41.572 40.800 -0.021 0.000 1.114 93 D HN -0.551 7.804 8.370 -0.025 0.000 0.496 94 K N -0.853 119.518 120.400 -0.048 0.000 2.471 94 K HA 0.196 4.481 4.320 -0.058 0.000 0.252 94 K C -0.561 175.979 176.600 -0.101 0.000 0.938 94 K CA -0.906 55.341 56.287 -0.067 0.000 0.796 94 K CB 1.523 33.983 32.500 -0.066 0.000 1.161 94 K HN 0.148 8.373 8.250 -0.042 0.000 0.425 95 R N 3.634 124.075 120.500 -0.098 0.000 2.923 95 R HA 0.278 4.517 4.340 -0.169 0.000 0.252 95 R C -0.826 175.398 176.300 -0.125 0.000 1.130 95 R CA -1.662 54.370 56.100 -0.112 0.000 1.043 95 R CB 1.149 31.425 30.300 -0.041 0.000 1.205 95 R HN 0.329 8.555 8.270 -0.073 0.000 0.495 96 H N -0.246 118.804 119.070 -0.033 0.000 3.325 96 H HA -0.073 4.472 4.556 -0.020 0.000 0.242 96 H C -0.459 174.856 175.328 -0.021 0.000 1.117 96 H CA 0.628 56.662 56.048 -0.023 0.000 1.470 96 H CB -1.336 28.414 29.762 -0.021 0.000 1.573 96 H HN 0.247 8.597 8.280 0.116 0.000 0.501 97 V N 5.782 125.723 119.914 0.045 0.000 2.364 97 V HA 0.077 4.215 4.120 0.031 0.000 0.272 97 V C -1.081 175.031 176.094 0.030 0.000 1.036 97 V CA 0.142 62.458 62.300 0.027 0.000 0.880 97 V CB 0.541 32.364 31.823 0.000 0.000 0.991 97 V HN 0.057 8.250 8.190 0.004 0.000 0.460 98 E N 8.388 128.606 120.200 0.029 0.000 2.423 98 E HA 0.172 4.532 4.350 0.017 0.000 0.280 98 E C -1.672 174.936 176.600 0.014 0.000 1.030 98 E CA -1.450 54.964 56.400 0.022 0.000 0.812 98 E CB 1.810 31.528 29.700 0.030 0.000 1.313 98 E HN 0.182 8.560 8.360 0.029 0.000 0.456 99 Q N 0.852 120.658 119.800 0.010 0.000 2.430 99 Q HA -0.256 4.087 4.340 0.005 0.000 0.263 99 Q C -0.052 175.952 176.000 0.005 0.000 1.319 99 Q CA 0.386 56.193 55.803 0.006 0.000 0.926 99 Q CB -1.763 26.978 28.738 0.005 0.000 1.522 99 Q HN 0.252 8.528 8.270 0.010 0.000 0.506 100 K N 3.868 124.271 120.400 0.005 0.000 2.455 100 K HA -0.190 4.132 4.320 0.004 0.000 0.269 100 K C -0.058 176.543 176.600 0.002 0.000 0.972 100 K CA 0.369 56.658 56.287 0.004 0.000 0.938 100 K CB 0.547 33.049 32.500 0.004 0.000 0.931 100 K HN -0.072 8.179 8.250 0.006 0.002 0.507 101 S N -0.448 115.252 115.700 0.000 0.000 2.482 101 S HA 0.236 4.706 4.470 0.000 0.000 0.303 101 S C -0.046 174.554 174.600 -0.000 0.000 1.091 101 S CA -0.763 57.437 58.200 -0.000 0.000 1.057 101 S CB 0.851 64.049 63.200 -0.002 0.000 1.031 101 S HN -0.139 8.171 8.310 -0.000 0.000 0.485 102 G N 3.857 112.657 108.800 0.000 0.000 2.641 102 G HA2 0.396 4.357 3.960 0.001 0.000 0.239 102 G HA3 0.396 4.357 3.960 0.001 0.000 0.239 102 G C -1.939 172.962 174.900 0.000 0.000 1.402 102 G CA -1.242 43.858 45.100 0.001 0.000 1.046 102 G HN 0.075 8.366 8.290 0.000 0.000 0.565 103 P HA 0.157 4.577 4.420 0.000 0.000 0.271 103 P C -1.143 176.157 177.300 0.000 0.000 1.216 103 P CA 0.153 63.253 63.100 0.000 0.000 0.771 103 P CB 0.576 32.276 31.700 0.001 0.000 0.864 104 S N 2.350 118.050 115.700 -0.000 0.000 2.473 104 S HA 0.309 4.779 4.470 -0.000 0.000 0.307 104 S C -0.425 174.175 174.600 -0.000 0.000 1.094 104 S CA -0.624 57.576 58.200 -0.000 0.000 1.070 104 S CB 1.698 64.897 63.200 -0.001 0.000 1.019 104 S HN 0.083 8.393 8.310 -0.000 0.000 0.480 105 S N 3.119 118.819 115.700 -0.000 0.000 2.540 105 S HA 0.273 4.743 4.470 -0.000 0.000 0.275 105 S C -0.394 174.206 174.600 -0.000 0.000 1.123 105 S CA 0.259 58.459 58.200 -0.000 0.000 0.907 105 S CB 1.391 64.591 63.200 -0.000 0.000 1.081 105 S HN 0.382 8.692 8.310 -0.000 0.000 0.476 106 G N 0.000 108.800 108.800 -0.000 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 106 G HN 0.000 8.290 8.290 -0.000 0.000 0.925