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 2d99_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRK MVEEVFDVLY SEALGRASVV PLPYERLLRE PGLLAVQGLP DATA SEQUENCE EGLAFRRPAE YDPKALMAIL EHSHRIRFKL KRPSSGPSSG 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 0.346 116.053 115.700 0.011 0.000 2.632 2 S HA 0.717 5.194 4.470 0.011 0.000 0.289 2 S C -1.904 172.705 174.600 0.015 0.000 1.115 2 S CA -0.236 57.971 58.200 0.012 0.000 0.889 2 S CB 2.193 65.400 63.200 0.011 0.000 1.116 2 S HN 0.735 9.052 8.310 0.012 0.000 0.486 3 S N 0.312 116.022 115.700 0.016 0.000 2.599 3 S HA -0.005 4.478 4.470 0.022 0.000 0.269 3 S C -0.540 174.072 174.600 0.021 0.000 1.135 3 S CA -0.076 58.136 58.200 0.020 0.000 1.027 3 S CB 1.006 64.219 63.200 0.022 0.000 1.129 3 S HN 0.174 8.493 8.310 0.015 0.000 0.458 4 G N 3.567 112.380 108.800 0.023 0.000 2.939 4 G HA2 -0.245 3.729 3.960 0.023 0.000 0.278 4 G HA3 -0.245 3.730 3.960 0.025 0.000 0.278 4 G C -1.384 173.526 174.900 0.017 0.000 1.487 4 G CA -0.328 44.786 45.100 0.022 0.000 0.935 4 G HN 0.021 8.325 8.290 0.023 0.000 0.553 5 S N -0.340 115.370 115.700 0.016 0.000 2.828 5 S HA 0.074 4.551 4.470 0.012 0.000 0.149 5 S C -1.179 173.428 174.600 0.011 0.000 0.924 5 S CA 0.207 58.414 58.200 0.012 0.000 1.044 5 S CB 0.191 63.398 63.200 0.011 0.000 1.595 5 S HN 0.046 8.367 8.310 0.017 0.000 0.454 6 S N 2.025 117.731 115.700 0.011 0.000 3.385 6 S HA -0.242 4.232 4.470 0.008 0.000 0.613 6 S C -1.583 173.023 174.600 0.010 0.000 0.653 6 S CA 0.929 59.135 58.200 0.008 0.000 1.401 6 S CB 0.132 63.335 63.200 0.006 0.000 1.031 6 S HN 0.179 8.496 8.310 0.011 0.000 0.883 7 G N 1.143 109.950 108.800 0.011 0.000 2.761 7 G HA2 0.138 4.104 3.960 0.011 0.000 0.296 7 G HA3 0.138 4.108 3.960 0.018 0.000 0.296 7 G C -1.067 173.840 174.900 0.011 0.000 1.416 7 G CA -0.248 44.860 45.100 0.013 0.000 1.105 7 G HN -0.162 8.134 8.290 0.010 0.000 0.565 8 L N 2.526 123.754 121.223 0.008 0.000 1.971 8 L HA -0.392 3.944 4.340 -0.007 0.000 0.215 8 L C 1.267 178.142 176.870 0.009 0.000 1.072 8 L CA 3.433 58.273 54.840 0.001 0.000 0.758 8 L CB 0.171 42.228 42.059 -0.003 0.000 0.889 8 L HN 0.277 8.512 8.230 0.008 0.000 0.433 9 R N -1.346 119.171 120.500 0.028 0.000 2.092 9 R HA -0.298 4.079 4.340 0.062 0.000 0.231 9 R C 2.027 178.364 176.300 0.060 0.000 1.119 9 R CA 3.252 59.385 56.100 0.055 0.000 0.970 9 R CB -0.459 29.878 30.300 0.063 0.000 0.864 9 R HN 0.047 8.333 8.270 0.026 0.000 0.440 10 K N -0.281 120.146 120.400 0.045 0.000 2.283 10 K HA -0.194 4.164 4.320 0.063 0.000 0.202 10 K C 2.166 178.788 176.600 0.037 0.000 1.048 10 K CA 2.232 58.547 56.287 0.047 0.000 0.948 10 K CB -1.072 31.450 32.500 0.036 0.000 0.742 10 K HN 0.129 8.327 8.250 0.035 0.073 0.458 11 M N -2.538 117.074 119.600 0.020 0.000 2.334 11 M HA -0.111 4.373 4.480 0.007 0.000 0.266 11 M C 1.492 177.782 176.300 -0.017 0.000 1.082 11 M CA 3.468 58.769 55.300 0.002 0.000 1.141 11 M CB 0.595 33.189 32.600 -0.010 0.000 1.380 11 M HN 0.190 8.244 8.290 0.017 0.246 0.440 12 V N -0.135 119.766 119.914 -0.021 0.000 3.174 12 V HA -0.184 3.838 4.120 -0.164 0.000 0.254 12 V C 0.979 177.096 176.094 0.037 0.000 1.120 12 V CA 2.146 64.389 62.300 -0.095 0.000 1.114 12 V CB -0.059 31.671 31.823 -0.155 0.000 0.756 12 V HN -0.793 7.290 8.190 0.005 0.110 0.467 13 E N -0.720 119.555 120.200 0.124 0.000 2.209 13 E HA -0.334 4.217 4.350 0.335 0.000 0.196 13 E C 1.873 178.588 176.600 0.193 0.000 0.993 13 E CA 3.554 60.080 56.400 0.211 0.000 0.819 13 E CB -0.407 29.384 29.700 0.153 0.000 0.745 13 E HN 0.347 8.565 8.360 0.090 0.196 0.477 14 E N -3.603 116.663 120.200 0.110 0.000 2.166 14 E HA -0.017 4.399 4.350 0.109 0.000 0.192 14 E C 1.435 178.079 176.600 0.072 0.000 0.967 14 E CA 1.884 58.337 56.400 0.087 0.000 0.840 14 E CB 0.270 29.999 29.700 0.048 0.000 0.795 14 E HN -0.530 7.853 8.360 0.071 0.020 0.470 15 V N 1.687 121.613 119.914 0.020 0.000 2.217 15 V HA -0.536 3.570 4.120 -0.023 0.000 0.248 15 V C 2.177 178.311 176.094 0.067 0.000 1.050 15 V CA 4.432 66.713 62.300 -0.032 0.000 1.007 15 V CB -0.732 30.990 31.823 -0.169 0.000 0.639 15 V HN -0.838 7.271 8.190 -0.004 0.078 0.452 16 F N -2.422 117.672 119.950 0.240 0.000 2.111 16 F HA -0.452 4.447 4.527 0.621 0.000 0.300 16 F C 2.557 178.416 175.800 0.098 0.000 1.088 16 F CA 3.109 61.353 58.000 0.408 0.000 1.243 16 F CB -1.513 37.823 39.000 0.559 0.000 0.996 16 F HN -0.362 7.891 8.300 -0.078 0.000 0.483 17 D N -0.412 120.163 120.400 0.291 0.000 2.084 17 D HA -0.240 4.551 4.640 0.251 0.000 0.194 17 D C 2.603 178.937 176.300 0.057 0.000 0.990 17 D CA 3.349 57.462 54.000 0.189 0.000 0.826 17 D CB -0.301 40.594 40.800 0.159 0.000 0.971 17 D HN -0.606 7.869 8.370 0.314 0.083 0.453 18 V N 0.489 120.403 119.914 -0.000 0.000 2.220 18 V HA -0.555 3.535 4.120 -0.049 0.000 0.246 18 V C 1.780 177.763 176.094 -0.184 0.000 1.049 18 V CA 4.572 66.832 62.300 -0.065 0.000 1.003 18 V CB -0.339 31.459 31.823 -0.041 0.000 0.634 18 V HN 0.664 8.683 8.190 0.035 0.192 0.444 19 L N -1.539 119.509 121.223 -0.292 0.000 2.010 19 L HA -0.585 3.590 4.340 -0.275 0.000 0.219 19 L C 2.337 178.748 176.870 -0.765 0.000 1.077 19 L CA 3.551 58.073 54.840 -0.529 0.000 0.773 19 L CB -1.129 40.573 42.059 -0.596 0.000 0.892 19 L HN 0.420 8.433 8.230 -0.198 0.099 0.436 20 Y N -0.798 118.755 120.300 -1.245 0.000 2.081 20 Y HA -0.581 3.628 4.550 -0.567 0.000 0.280 20 Y C 2.326 178.078 175.900 -0.247 0.000 1.163 20 Y CA 2.241 59.949 58.100 -0.653 0.000 1.135 20 Y CB -0.544 37.766 38.460 -0.251 0.000 0.970 20 Y HN 0.189 7.742 8.280 -1.023 0.114 0.498 21 S N -1.727 113.780 115.700 -0.322 0.000 2.399 21 S HA -0.474 3.696 4.470 -0.500 0.000 0.231 21 S C 2.327 176.782 174.600 -0.242 0.000 1.022 21 S CA 3.633 61.639 58.200 -0.323 0.000 0.983 21 S CB -0.309 62.796 63.200 -0.158 0.000 0.803 21 S HN 0.495 8.543 8.310 -0.148 0.173 0.480 22 E N 1.413 121.492 120.200 -0.202 0.000 2.051 22 E HA -0.342 3.942 4.350 -0.111 0.000 0.192 22 E C 2.162 178.691 176.600 -0.118 0.000 0.991 22 E CA 2.624 58.942 56.400 -0.137 0.000 0.799 22 E CB -0.236 29.396 29.700 -0.114 0.000 0.748 22 E HN 0.359 8.362 8.360 -0.225 0.222 0.449 23 A N -1.810 120.934 122.820 -0.127 0.000 2.014 23 A HA -0.116 4.187 4.320 -0.029 0.000 0.218 23 A C 2.683 180.208 177.584 -0.098 0.000 1.163 23 A CA 2.425 54.428 52.037 -0.056 0.000 0.652 23 A CB -0.338 18.693 19.000 0.052 0.000 0.808 23 A HN 0.051 8.020 8.150 -0.177 0.075 0.449 24 L N -4.081 117.015 121.223 -0.213 0.000 2.313 24 L HA -0.191 4.044 4.340 -0.174 0.000 0.214 24 L C 0.430 177.206 176.870 -0.155 0.000 1.119 24 L CA 0.458 55.153 54.840 -0.241 0.000 0.809 24 L CB 0.515 42.288 42.059 -0.476 0.000 0.933 24 L HN 0.045 7.880 8.230 -0.294 0.220 0.449 25 G N -2.507 106.211 108.800 -0.136 0.000 2.272 25 G HA2 -0.430 3.481 3.960 -0.082 0.000 0.280 25 G HA3 -0.430 3.487 3.960 -0.072 0.000 0.280 25 G C -0.367 174.479 174.900 -0.091 0.000 1.067 25 G CA 0.345 45.389 45.100 -0.093 0.000 0.902 25 G HN -0.302 7.666 8.290 -0.151 0.232 0.500 26 R N -1.059 119.373 120.500 -0.113 0.000 2.608 26 R HA 0.122 4.416 4.340 -0.077 0.000 0.255 26 R C -0.258 176.002 176.300 -0.067 0.000 1.086 26 R CA -1.391 54.654 56.100 -0.093 0.000 1.125 26 R CB 1.582 31.812 30.300 -0.116 0.000 1.193 26 R HN -0.412 7.772 8.270 -0.144 0.000 0.553 27 A N 1.625 124.415 122.820 -0.050 0.000 1.901 27 A HA 0.133 4.432 4.320 -0.036 0.000 0.210 27 A C -0.210 177.355 177.584 -0.032 0.000 1.208 27 A CA 1.266 53.281 52.037 -0.036 0.000 0.644 27 A CB 0.251 19.235 19.000 -0.026 0.000 0.863 27 A HN 0.314 8.436 8.150 -0.047 0.000 0.454 28 S N -0.394 115.288 115.700 -0.030 0.000 2.654 28 S HA 0.217 4.678 4.470 -0.015 0.000 0.283 28 S C -1.520 173.067 174.600 -0.022 0.000 1.180 28 S CA -0.749 57.440 58.200 -0.019 0.000 1.021 28 S CB 1.088 64.283 63.200 -0.009 0.000 1.018 28 S HN -0.466 7.825 8.310 -0.032 0.000 0.532 29 V N 4.739 124.649 119.914 -0.007 0.000 2.387 29 V HA -0.125 3.986 4.120 -0.015 0.000 0.260 29 V C -0.499 175.614 176.094 0.033 0.000 1.054 29 V CA 0.115 62.418 62.300 0.005 0.000 0.967 29 V CB -0.567 31.265 31.823 0.014 0.000 1.036 29 V HN 0.295 8.485 8.190 -0.001 0.000 0.481 30 V N 6.726 126.667 119.914 0.045 0.000 2.863 30 V HA 0.544 4.710 4.120 0.076 0.000 0.307 30 V C -2.006 174.197 176.094 0.182 0.000 1.061 30 V CA -3.949 58.411 62.300 0.100 0.000 1.024 30 V CB 0.674 32.551 31.823 0.089 0.000 1.049 30 V HN -0.216 7.979 8.190 0.009 0.000 0.471 31 P HA -0.024 4.877 4.420 0.124 -0.407 0.277 31 P C -1.772 175.556 177.300 0.046 0.000 1.271 31 P CA -0.827 62.341 63.100 0.113 0.000 0.795 31 P CB 1.026 32.773 31.700 0.077 0.000 1.101 32 L N -0.892 120.249 121.223 -0.136 0.000 2.324 32 L HA 0.577 4.491 4.340 -0.710 0.000 0.274 32 L C -2.047 174.471 176.870 -0.586 0.000 1.012 32 L CA -4.014 50.499 54.840 -0.545 0.000 0.859 32 L CB 1.707 43.365 42.059 -0.667 0.000 1.224 32 L HN -0.253 7.981 8.230 -0.054 -0.036 0.429 33 P HA 0.272 4.629 4.420 -0.105 0.000 0.249 33 P C -0.518 176.660 177.300 -0.204 0.000 1.737 33 P CA -0.648 62.337 63.100 -0.193 0.000 1.128 33 P CB -1.620 30.024 31.700 -0.093 0.000 1.942 34 Y N 3.364 123.581 120.300 -0.137 0.000 2.081 34 Y HA -0.637 3.793 4.550 -0.200 0.000 0.280 34 Y C 1.652 177.448 175.900 -0.173 0.000 1.163 34 Y CA 4.853 62.823 58.100 -0.217 0.000 1.135 34 Y CB -1.147 37.120 38.460 -0.322 0.000 0.970 34 Y HN 0.005 8.140 8.280 -0.194 0.028 0.498 35 E N -2.184 118.042 120.200 0.043 0.000 2.236 35 E HA -0.463 3.867 4.350 -0.034 0.000 0.205 35 E C 2.363 178.954 176.600 -0.014 0.000 1.028 35 E CA 2.726 59.121 56.400 -0.009 0.000 0.827 35 E CB -1.037 28.661 29.700 -0.004 0.000 0.735 35 E HN 0.597 9.012 8.360 0.091 0.000 0.470 36 R N -1.203 119.288 120.500 -0.015 0.000 2.039 36 R HA -0.028 4.310 4.340 -0.005 0.000 0.218 36 R C 2.350 178.653 176.300 0.004 0.000 1.220 36 R CA 2.010 58.104 56.100 -0.009 0.000 0.993 36 R CB 0.600 30.892 30.300 -0.013 0.000 0.881 36 R HN -0.354 7.743 8.270 -0.024 0.158 0.450 37 L N -0.524 120.697 121.223 -0.003 0.000 2.151 37 L HA -0.393 3.968 4.340 0.034 0.000 0.215 37 L C 2.470 179.427 176.870 0.146 0.000 1.084 37 L CA 3.194 58.068 54.840 0.055 0.000 0.764 37 L CB -0.717 41.367 42.059 0.041 0.000 0.891 37 L HN 0.124 8.323 8.230 -0.051 0.000 0.435 38 L N -4.537 116.738 121.223 0.086 0.000 2.017 38 L HA -0.378 4.055 4.340 0.155 0.000 0.208 38 L C 2.095 178.987 176.870 0.037 0.000 1.073 38 L CA 2.139 57.005 54.840 0.044 0.000 0.745 38 L CB -0.420 41.575 42.059 -0.107 0.000 0.894 38 L HN 0.564 8.663 8.230 0.022 0.144 0.432 39 R N -1.256 119.252 120.500 0.013 0.000 2.096 39 R HA -0.269 4.070 4.340 -0.002 0.000 0.240 39 R C 0.719 177.030 176.300 0.018 0.000 1.139 39 R CA 2.192 58.296 56.100 0.007 0.000 0.952 39 R CB 0.276 30.577 30.300 0.002 0.000 0.854 39 R HN -0.156 8.030 8.270 0.004 0.086 0.436 40 E N -2.277 117.939 120.200 0.027 0.000 2.101 40 E HA 0.421 4.782 4.350 0.018 0.000 0.260 40 E C -1.821 174.798 176.600 0.031 0.000 0.897 40 E CA -2.738 53.676 56.400 0.023 0.000 0.744 40 E CB 0.056 29.767 29.700 0.017 0.000 1.140 40 E HN -0.487 7.891 8.360 0.030 0.000 0.419 41 P HA 0.049 4.479 4.420 0.017 0.000 0.224 41 P C 0.525 177.810 177.300 -0.025 0.000 1.157 41 P CA 0.959 64.064 63.100 0.009 0.000 0.799 41 P CB 0.544 32.254 31.700 0.017 0.000 0.809 42 G N -2.660 106.134 108.800 -0.010 0.000 2.443 42 G HA2 -0.227 3.720 3.960 -0.021 0.000 0.219 42 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.219 42 G C 0.897 175.792 174.900 -0.008 0.000 1.131 42 G CA 0.770 45.863 45.100 -0.012 0.000 0.775 42 G HN 0.076 8.349 8.290 -0.000 0.017 0.547 43 L N -1.481 119.742 121.223 0.001 0.000 2.046 43 L HA -0.136 4.216 4.340 0.019 0.000 0.208 43 L C -1.254 175.626 176.870 0.016 0.000 1.077 43 L CA 2.220 57.069 54.840 0.016 0.000 0.747 43 L CB 0.603 42.677 42.059 0.026 0.000 0.896 43 L HN -0.975 7.131 8.230 0.004 0.127 0.432 44 L N -5.859 115.351 121.223 -0.022 0.000 2.661 44 L HA 0.623 5.160 4.340 -0.020 -0.209 0.263 44 L C -2.391 174.350 176.870 -0.215 0.000 0.956 44 L CA -0.918 53.886 54.840 -0.060 0.000 0.918 44 L CB 2.453 44.515 42.059 0.006 0.000 1.280 44 L HN -1.030 7.178 8.230 -0.035 0.000 0.416 45 A N 7.026 129.719 122.820 -0.212 0.000 2.305 45 A HA 0.473 4.565 4.320 -0.380 0.000 0.322 45 A C -1.944 175.382 177.584 -0.430 0.000 1.187 45 A CA -1.515 50.339 52.037 -0.303 0.000 0.825 45 A CB 2.190 21.093 19.000 -0.161 0.000 1.164 45 A HN 0.794 8.868 8.150 -0.126 0.000 0.498 46 V N 3.120 122.646 119.914 -0.647 0.000 2.383 46 V HA 0.100 3.828 4.120 -0.653 0.000 0.275 46 V C -0.148 175.774 176.094 -0.286 0.000 1.036 46 V CA -0.613 61.299 62.300 -0.646 0.000 0.889 46 V CB 0.057 31.277 31.823 -1.005 0.000 0.985 46 V HN 0.354 8.107 8.190 -0.729 0.000 0.459 47 Q N 6.429 126.134 119.800 -0.158 0.000 2.445 47 Q HA 0.273 4.580 4.340 -0.055 0.000 0.281 47 Q C 0.503 176.505 176.000 0.004 0.000 1.101 47 Q CA -1.821 53.949 55.803 -0.055 0.000 0.833 47 Q CB 3.855 32.572 28.738 -0.036 0.000 1.416 47 Q HN 0.932 9.007 8.270 -0.148 0.106 0.451 48 G N -1.557 107.250 108.800 0.012 0.000 2.198 48 G HA2 -0.396 3.562 3.960 -0.003 0.000 0.260 48 G HA3 -0.396 3.706 3.960 0.001 -0.142 0.260 48 G C -1.666 173.268 174.900 0.055 0.000 1.025 48 G CA 0.845 45.953 45.100 0.014 0.000 0.769 48 G HN 0.478 8.771 8.290 0.004 0.000 0.507 49 L N -1.659 119.613 121.223 0.080 0.000 2.475 49 L HA 0.033 4.471 4.340 0.162 0.000 0.253 49 L C -1.436 175.509 176.870 0.125 0.000 1.198 49 L CA -2.565 52.354 54.840 0.130 0.000 0.814 49 L CB 0.419 42.573 42.059 0.159 0.000 1.134 49 L HN -0.492 7.757 8.230 0.058 0.016 0.478 50 P HA 0.006 4.558 4.420 0.219 0.000 0.274 50 P C -0.756 176.559 177.300 0.024 0.000 1.291 50 P CA -0.749 62.352 63.100 0.002 0.000 0.815 50 P CB -0.131 31.372 31.700 -0.328 0.000 0.897 51 E N 4.586 124.858 120.200 0.120 0.000 2.696 51 E HA -0.378 4.022 4.350 0.083 0.000 0.270 51 E C 0.973 177.599 176.600 0.044 0.000 0.958 51 E CA 1.097 57.550 56.400 0.089 0.000 0.964 51 E CB 0.082 29.849 29.700 0.112 0.000 0.948 51 E HN 0.075 8.576 8.360 0.235 0.000 0.472 52 G N 2.438 111.269 108.800 0.050 0.000 2.326 52 G HA2 -0.217 3.770 3.960 0.045 0.000 0.286 52 G HA3 -0.217 3.761 3.960 0.030 0.000 0.286 52 G C -1.806 173.127 174.900 0.056 0.000 1.096 52 G CA 0.169 45.294 45.100 0.042 0.000 1.003 52 G HN 0.235 8.559 8.290 0.057 0.000 0.503 53 L N -1.204 120.076 121.223 0.095 0.000 2.910 53 L HA 0.168 4.616 4.340 0.180 0.000 0.271 53 L C -2.200 174.781 176.870 0.186 0.000 1.056 53 L CA -0.907 54.044 54.840 0.184 0.000 1.006 53 L CB 2.015 44.208 42.059 0.222 0.000 1.589 53 L HN -0.604 7.680 8.230 0.090 0.000 0.365 54 A N -1.484 121.491 122.820 0.259 0.000 2.547 54 A HA 0.369 4.775 4.320 0.143 0.000 0.297 54 A C -1.590 176.047 177.584 0.088 0.000 1.056 54 A CA -0.373 51.740 52.037 0.126 0.000 0.688 54 A CB 1.860 20.868 19.000 0.013 0.000 1.282 54 A HN -0.272 8.166 8.150 0.479 0.000 0.400 55 F N 4.273 124.195 119.950 -0.046 0.000 2.519 55 F HA -0.104 4.399 4.527 -0.040 0.000 0.381 55 F C -1.086 174.544 175.800 -0.283 0.000 1.076 55 F CA 0.047 57.973 58.000 -0.124 0.000 1.095 55 F CB -1.083 37.842 39.000 -0.125 0.000 1.046 55 F HN 0.337 8.792 8.300 0.257 0.000 0.559 56 R N 2.701 122.708 120.500 -0.822 0.000 2.712 56 R HA 0.196 3.855 4.340 -1.136 0.000 0.272 56 R C -1.859 173.758 176.300 -1.138 0.000 1.032 56 R CA -2.249 53.228 56.100 -1.037 0.000 0.874 56 R CB 1.882 31.684 30.300 -0.830 0.000 1.256 56 R HN -0.670 7.240 8.270 -0.600 0.000 0.468 57 R N -0.277 119.460 120.500 -1.272 0.000 2.715 57 R HA -0.175 2.686 4.340 -2.465 0.000 0.266 57 R C 0.152 176.176 176.300 -0.460 0.000 0.981 57 R CA 0.937 56.281 56.100 -1.260 0.000 1.105 57 R CB 0.143 29.991 30.300 -0.752 0.000 0.953 57 R HN 0.378 7.998 8.270 -1.083 0.000 0.432 58 P HA -0.041 4.770 4.420 0.652 0.000 0.225 58 P C -0.617 176.791 177.300 0.180 0.000 1.156 58 P CA 1.948 65.246 63.100 0.330 0.000 0.787 58 P CB 0.284 32.204 31.700 0.366 0.000 0.802 59 A N -1.278 121.559 122.820 0.028 0.000 1.861 59 A HA -0.119 4.230 4.320 0.049 0.000 0.212 59 A C 0.979 178.556 177.584 -0.012 0.000 1.199 59 A CA 1.902 53.947 52.037 0.012 0.000 0.613 59 A CB -0.977 18.012 19.000 -0.018 0.000 0.846 59 A HN -0.311 7.776 8.150 -0.059 0.027 0.446 60 E N -3.608 116.526 120.200 -0.110 0.000 2.147 60 E HA -0.271 4.018 4.350 -0.102 0.000 0.199 60 E C 0.936 177.493 176.600 -0.073 0.000 1.005 60 E CA 1.768 58.082 56.400 -0.144 0.000 0.810 60 E CB -0.067 29.468 29.700 -0.275 0.000 0.736 60 E HN -0.155 8.095 8.360 -0.182 0.000 0.460 61 Y N -1.118 119.136 120.300 -0.076 0.000 2.452 61 Y HA -0.344 4.179 4.550 -0.044 0.000 0.355 61 Y C 0.031 175.914 175.900 -0.029 0.000 1.266 61 Y CA 1.314 59.391 58.100 -0.039 0.000 1.514 61 Y CB 0.445 38.905 38.460 0.001 0.000 1.363 61 Y HN -0.792 7.472 8.280 -0.019 0.006 0.677 62 D N -1.632 118.909 120.400 0.234 0.000 2.478 62 D HA 0.160 4.844 4.640 0.073 0.000 0.269 62 D C -0.937 175.392 176.300 0.048 0.000 1.232 62 D CA -1.434 52.622 54.000 0.094 0.000 1.059 62 D CB -0.611 40.227 40.800 0.063 0.000 1.104 62 D HN -0.110 8.458 8.370 0.330 0.000 0.566 63 P HA -0.047 4.376 4.420 0.005 0.000 0.214 63 P C 1.426 178.713 177.300 -0.023 0.000 1.167 63 P CA 2.711 65.811 63.100 0.001 0.000 0.882 63 P CB 0.250 31.952 31.700 0.003 0.000 0.777 64 K N -2.118 118.266 120.400 -0.026 0.000 2.280 64 K HA -0.195 4.101 4.320 -0.040 0.000 0.202 64 K C 2.554 179.099 176.600 -0.091 0.000 1.047 64 K CA 2.805 59.065 56.287 -0.045 0.000 0.942 64 K CB -1.133 31.349 32.500 -0.031 0.000 0.739 64 K HN 0.113 8.354 8.250 -0.014 0.000 0.457 65 A N -0.855 121.903 122.820 -0.102 0.000 1.835 65 A HA -0.245 3.937 4.320 -0.230 0.000 0.215 65 A C 1.558 178.970 177.584 -0.286 0.000 1.199 65 A CA 3.011 54.918 52.037 -0.216 0.000 0.615 65 A CB -0.789 18.097 19.000 -0.190 0.000 0.838 65 A HN -0.184 7.805 8.150 -0.055 0.128 0.444 66 L N -2.408 118.690 121.223 -0.208 0.000 2.021 66 L HA -0.543 3.655 4.340 -0.237 0.000 0.215 66 L C 2.571 179.358 176.870 -0.139 0.000 1.074 66 L CA 3.262 58.002 54.840 -0.167 0.000 0.760 66 L CB -0.494 41.530 42.059 -0.059 0.000 0.889 66 L HN -0.700 7.454 8.230 -0.126 0.000 0.433 67 M N -2.997 116.542 119.600 -0.103 0.000 2.213 67 M HA -0.363 4.086 4.480 -0.051 0.000 0.263 67 M C 1.950 178.202 176.300 -0.080 0.000 1.062 67 M CA 3.540 58.799 55.300 -0.069 0.000 1.105 67 M CB -0.169 32.404 32.600 -0.045 0.000 1.385 67 M HN -0.541 7.698 8.290 -0.091 -0.004 0.417 68 A N -1.052 121.669 122.820 -0.166 0.000 2.123 68 A HA -0.089 4.136 4.320 -0.158 0.000 0.214 68 A C 1.840 179.247 177.584 -0.296 0.000 1.152 68 A CA 2.241 54.099 52.037 -0.298 0.000 0.728 68 A CB -0.712 18.013 19.000 -0.458 0.000 0.814 68 A HN 0.130 8.015 8.150 -0.191 0.151 0.464 69 I N -0.703 119.728 120.570 -0.231 0.000 2.400 69 I HA -0.472 3.612 4.170 -0.143 0.000 0.248 69 I C 1.622 177.693 176.117 -0.078 0.000 1.109 69 I CA 4.284 65.474 61.300 -0.183 0.000 1.425 69 I CB 0.373 38.194 38.000 -0.299 0.000 1.094 69 I HN 0.275 8.087 8.210 -0.241 0.254 0.425 70 L N -3.226 117.953 121.223 -0.073 0.000 2.291 70 L HA -0.377 3.935 4.340 -0.047 0.000 0.214 70 L C 2.014 178.911 176.870 0.045 0.000 1.120 70 L CA 2.967 57.790 54.840 -0.029 0.000 0.799 70 L CB -0.947 41.089 42.059 -0.038 0.000 0.925 70 L HN 0.303 8.474 8.230 -0.098 0.000 0.446 71 E N -2.171 118.087 120.200 0.097 0.000 2.127 71 E HA -0.145 4.266 4.350 0.101 0.000 0.191 71 E C 2.369 179.170 176.600 0.335 0.000 0.964 71 E CA 2.153 58.661 56.400 0.181 0.000 0.832 71 E CB 0.256 30.082 29.700 0.209 0.000 0.790 71 E HN -0.603 7.662 8.360 0.065 0.134 0.465 72 H N -0.514 118.626 119.070 0.117 0.000 2.548 72 H HA 0.222 5.010 4.556 0.387 0.000 0.265 72 H C 2.071 177.449 175.328 0.082 0.000 0.969 72 H CA 0.859 57.009 56.048 0.170 0.000 1.155 72 H CB 0.798 30.594 29.762 0.057 0.000 1.394 72 H HN 0.210 8.583 8.280 0.366 0.126 0.570 73 S N 2.475 118.288 115.700 0.188 0.000 2.381 73 S HA -0.436 4.047 4.470 0.064 0.026 0.230 73 S C 0.819 175.466 174.600 0.079 0.000 1.052 73 S CA 4.172 62.426 58.200 0.091 0.000 1.068 73 S CB -0.323 62.905 63.200 0.047 0.000 0.918 73 S HN 0.287 8.548 8.310 0.174 0.153 0.448 74 H N -1.015 118.079 119.070 0.039 0.000 2.472 74 H HA -0.289 4.281 4.556 0.023 0.000 0.296 74 H C 1.269 176.619 175.328 0.037 0.000 1.120 74 H CA 2.460 58.523 56.048 0.025 0.000 1.250 74 H CB -0.292 29.471 29.762 0.002 0.000 1.366 74 H HN -0.497 7.999 8.280 0.354 -0.004 0.524 75 R N -2.396 117.764 120.500 -0.566 0.000 2.123 75 R HA -0.014 4.096 4.340 -0.384 0.000 0.209 75 R C 1.486 177.730 176.300 -0.095 0.000 1.078 75 R CA 0.593 56.447 56.100 -0.410 0.000 1.028 75 R CB 0.734 30.766 30.300 -0.447 0.000 0.939 75 R HN 0.342 8.141 8.270 -0.473 0.187 0.463 76 I N 2.197 122.765 120.570 -0.002 0.000 3.114 76 I HA -0.456 3.950 4.170 0.123 -0.162 0.320 76 I C -0.380 175.843 176.117 0.177 0.000 1.230 76 I CA 2.030 63.407 61.300 0.128 0.000 1.440 76 I CB -0.844 37.270 38.000 0.191 0.000 1.334 76 I HN -0.630 7.500 8.210 -0.012 0.072 0.532 77 R N 5.522 126.139 120.500 0.196 0.000 2.548 77 R HA 0.288 4.812 4.340 0.308 0.000 0.280 77 R C -1.743 174.723 176.300 0.276 0.000 1.061 77 R CA -1.806 54.438 56.100 0.241 0.000 0.915 77 R CB 3.829 34.196 30.300 0.112 0.000 1.210 77 R HN 1.022 9.249 8.270 0.137 0.125 0.442 78 F N 2.552 122.532 119.950 0.049 0.000 2.371 78 F HA 0.254 4.773 4.527 -0.013 0.000 0.329 78 F C 0.475 176.278 175.800 0.005 0.000 1.107 78 F CA -0.754 57.264 58.000 0.029 0.000 1.137 78 F CB 1.590 40.647 39.000 0.094 0.000 1.214 78 F HN 0.311 8.989 8.300 0.629 0.000 0.536 79 K N 1.198 121.655 120.400 0.095 0.000 2.578 79 K HA 0.330 4.697 4.320 0.078 0.000 0.250 79 K C -2.255 174.373 176.600 0.046 0.000 0.955 79 K CA -1.217 55.100 56.287 0.050 0.000 0.825 79 K CB 2.958 35.454 32.500 -0.008 0.000 1.151 79 K HN 0.517 8.757 8.250 -0.016 0.000 0.432 80 L N 4.491 125.756 121.223 0.069 0.000 2.379 80 L HA 0.194 4.580 4.340 0.077 0.000 0.269 80 L C 0.851 177.740 176.870 0.031 0.000 1.084 80 L CA -0.655 54.224 54.840 0.064 0.000 0.802 80 L CB 1.313 43.414 42.059 0.071 0.000 1.175 80 L HN 0.646 8.918 8.230 0.070 0.000 0.448 81 K N 0.049 120.465 120.400 0.027 0.000 2.218 81 K HA -0.322 4.002 4.320 0.007 0.000 0.205 81 K C 0.474 177.082 176.600 0.013 0.000 1.046 81 K CA 2.020 58.316 56.287 0.015 0.000 0.933 81 K CB 0.020 32.530 32.500 0.016 0.000 0.728 81 K HN -0.238 8.035 8.250 0.038 0.000 0.454 82 R N 0.157 120.667 120.500 0.017 0.000 2.349 82 R HA 0.375 4.720 4.340 0.009 0.000 0.299 82 R C -2.265 174.041 176.300 0.011 0.000 1.027 82 R CA -2.850 53.257 56.100 0.011 0.000 0.958 82 R CB 0.728 31.034 30.300 0.009 0.000 1.047 82 R HN -0.270 7.985 8.270 0.023 0.029 0.468 83 P HA 0.049 4.474 4.420 0.008 0.000 0.276 83 P C -0.597 176.706 177.300 0.005 0.000 1.252 83 P CA -0.370 62.734 63.100 0.007 0.000 0.802 83 P CB 0.631 32.333 31.700 0.004 0.000 1.035 84 S N -1.074 114.630 115.700 0.006 0.000 3.837 84 S HA -0.146 4.326 4.470 0.004 0.000 0.627 84 S C -0.876 173.726 174.600 0.004 0.000 0.633 84 S CA 0.449 58.652 58.200 0.004 0.000 1.421 84 S CB -0.018 63.182 63.200 0.000 0.000 0.844 84 S HN -0.044 8.270 8.310 0.007 0.000 0.880 85 S N 0.854 116.560 115.700 0.009 0.000 2.525 85 S HA 0.135 4.609 4.470 0.007 0.000 0.278 85 S C 0.771 175.372 174.600 0.002 0.000 1.234 85 S CA -0.300 57.907 58.200 0.011 0.000 1.058 85 S CB 1.220 64.437 63.200 0.028 0.000 0.983 85 S HN -0.235 8.082 8.310 0.011 0.000 0.495 86 G N 3.007 111.801 108.800 -0.009 0.000 2.307 86 G HA2 -0.030 3.922 3.960 -0.014 0.000 0.271 86 G HA3 -0.030 3.914 3.960 -0.027 0.000 0.271 86 G C -1.543 173.351 174.900 -0.011 0.000 1.191 86 G CA -1.218 43.873 45.100 -0.016 0.000 1.024 86 G HN 0.347 8.627 8.290 -0.015 0.000 0.441 87 P HA 0.215 4.638 4.420 0.004 0.000 0.278 87 P C 0.240 177.537 177.300 -0.006 0.000 1.238 87 P CA -1.058 62.041 63.100 -0.001 0.000 0.794 87 P CB 1.334 33.035 31.700 0.002 0.000 0.955 88 S N 2.083 117.781 115.700 -0.003 0.000 2.351 88 S HA -0.246 4.216 4.470 -0.014 0.000 0.220 88 S C 0.890 175.487 174.600 -0.004 0.000 1.035 88 S CA 2.280 60.477 58.200 -0.006 0.000 1.031 88 S CB 0.406 63.606 63.200 0.001 0.000 0.928 88 S HN 0.222 8.534 8.310 0.004 0.000 0.433 89 S N -2.462 113.238 115.700 0.000 0.000 4.738 89 S HA -0.020 4.449 4.470 -0.002 0.000 0.176 89 S C -0.229 174.373 174.600 0.003 0.000 1.108 89 S CA -0.107 58.093 58.200 0.000 0.000 1.277 89 S CB 0.038 63.238 63.200 0.000 0.000 1.680 89 S HN -0.469 7.843 8.310 0.004 0.000 0.502 90 G N 0.000 108.804 108.800 0.007 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 90 G CA 0.000 45.105 45.100 0.008 0.000 0.502 90 G HN 0.000 8.295 8.290 0.008 0.000 0.925