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 1x4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVS PPEDEEAKNL AEKLARFIAD GGPEVETIAL QNNRENQAFS DATA SEQUENCE FLYDPNSQGY RYYRQKLDEF RKSGPSSG 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 0.000 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.000 1 G C 0.000 174.902 174.900 0.004 0.000 0.000 1 G CA 0.000 45.105 45.100 0.008 0.000 0.000 2 S N 0.667 116.369 115.700 0.003 0.000 2.587 2 S HA 0.230 4.697 4.470 -0.005 0.000 0.269 2 S C -0.778 173.817 174.600 -0.009 0.000 1.154 2 S CA -0.224 57.974 58.200 -0.002 0.000 0.824 2 S CB 1.815 65.016 63.200 0.002 0.000 1.118 2 S HN -0.243 8.070 8.310 0.006 0.000 0.462 3 S N -0.061 115.629 115.700 -0.016 0.000 2.671 3 S HA 0.626 5.077 4.470 -0.032 0.000 0.299 3 S C -1.035 173.547 174.600 -0.029 0.000 1.116 3 S CA -0.206 57.976 58.200 -0.029 0.000 0.912 3 S CB 1.416 64.594 63.200 -0.037 0.000 1.130 3 S HN 0.263 8.564 8.310 -0.015 0.000 0.501 4 G N 0.457 109.231 108.800 -0.043 0.000 2.367 4 G HA2 -0.078 3.859 3.960 -0.039 0.000 0.272 4 G HA3 -0.078 3.864 3.960 -0.030 0.000 0.272 4 G C -1.932 172.933 174.900 -0.059 0.000 1.271 4 G CA 0.086 45.161 45.100 -0.041 0.000 0.893 4 G HN 0.137 8.393 8.290 -0.057 0.000 0.485 5 S N -0.834 114.835 115.700 -0.052 0.000 3.349 5 S HA -0.152 4.287 4.470 -0.051 0.000 0.854 5 S C -1.704 172.852 174.600 -0.074 0.000 1.140 5 S CA 0.759 58.919 58.200 -0.066 0.000 1.044 5 S CB 0.606 63.751 63.200 -0.092 0.000 0.716 5 S HN 0.088 8.375 8.310 -0.038 0.000 0.271 6 S N 3.659 119.318 115.700 -0.070 0.000 2.357 6 S HA 0.116 4.533 4.470 -0.089 0.000 0.209 6 S C 0.357 174.918 174.600 -0.064 0.000 0.981 6 S CA 0.220 58.378 58.200 -0.071 0.000 1.106 6 S CB 0.309 63.477 63.200 -0.053 0.000 1.266 6 S HN 0.145 8.418 8.310 -0.062 0.000 0.410 7 G N 8.374 117.125 108.800 -0.082 0.000 2.698 7 G HA2 -0.513 3.400 3.960 -0.078 0.000 0.346 7 G HA3 -0.513 3.412 3.960 -0.058 0.000 0.346 7 G C 0.797 175.673 174.900 -0.039 0.000 1.287 7 G CA 0.969 46.030 45.100 -0.065 0.000 0.990 7 G HN 0.302 8.527 8.290 -0.109 0.000 0.545 8 K N -1.892 118.493 120.400 -0.025 0.000 9.188 8 K HA -0.360 3.954 4.320 -0.010 0.000 0.503 8 K C -0.102 176.497 176.600 -0.002 0.000 0.367 8 K CA 1.755 58.035 56.287 -0.012 0.000 1.958 8 K CB -0.528 31.964 32.500 -0.014 0.000 0.698 8 K HN 0.193 8.428 8.250 -0.025 0.000 1.029 9 V N -1.090 118.823 119.914 -0.001 0.000 3.332 9 V HA -0.115 4.016 4.120 0.017 0.000 0.305 9 V C -0.290 175.820 176.094 0.028 0.000 1.114 9 V CA 0.376 62.685 62.300 0.015 0.000 1.194 9 V CB 0.236 32.069 31.823 0.016 0.000 1.027 9 V HN 0.055 8.175 8.190 -0.012 0.062 0.492 10 S N 1.271 116.993 115.700 0.037 0.000 2.722 10 S HA 0.345 4.841 4.470 0.043 0.000 0.292 10 S C -1.660 172.979 174.600 0.065 0.000 1.135 10 S CA -1.932 56.294 58.200 0.043 0.000 1.003 10 S CB 0.260 63.477 63.200 0.028 0.000 1.067 10 S HN 0.034 8.365 8.310 0.036 0.000 0.546 11 P HA 0.343 4.818 4.420 0.092 0.000 0.276 11 P C -2.318 174.956 177.300 -0.044 0.000 1.261 11 P CA -1.445 61.675 63.100 0.034 0.000 0.800 11 P CB -0.820 30.896 31.700 0.027 0.000 1.066 12 P HA 0.171 4.555 4.420 -0.060 0.000 0.289 12 P C -0.529 176.712 177.300 -0.098 0.000 1.299 12 P CA -1.436 61.592 63.100 -0.120 0.000 0.766 12 P CB 1.551 33.135 31.700 -0.192 0.000 1.226 13 E N -0.946 119.213 120.200 -0.068 0.000 2.162 13 E HA -0.021 4.300 4.350 -0.048 0.000 0.193 13 E C -0.672 175.892 176.600 -0.059 0.000 0.953 13 E CA 0.493 56.863 56.400 -0.050 0.000 0.849 13 E CB 0.385 30.070 29.700 -0.026 0.000 0.810 13 E HN 0.338 8.665 8.360 -0.055 0.000 0.470 14 D N -0.170 120.193 120.400 -0.063 0.000 2.363 14 D HA -0.028 4.585 4.640 -0.044 0.000 0.263 14 D C 0.555 176.801 176.300 -0.091 0.000 1.258 14 D CA 0.688 54.652 54.000 -0.060 0.000 0.907 14 D CB 0.298 41.071 40.800 -0.044 0.000 1.107 14 D HN -0.361 7.974 8.370 -0.058 0.000 0.495 15 E N 5.940 126.097 120.200 -0.071 0.000 2.023 15 E HA -0.481 3.810 4.350 -0.099 0.000 0.196 15 E C 1.243 177.797 176.600 -0.077 0.000 1.003 15 E CA 3.685 60.040 56.400 -0.075 0.000 0.809 15 E CB 0.281 29.954 29.700 -0.045 0.000 0.755 15 E HN 0.383 8.712 8.360 -0.052 0.000 0.449 16 E N -1.030 119.138 120.200 -0.053 0.000 2.253 16 E HA -0.321 4.013 4.350 -0.027 0.000 0.202 16 E C 1.633 178.199 176.600 -0.057 0.000 1.014 16 E CA 2.620 58.996 56.400 -0.040 0.000 0.823 16 E CB -0.424 29.258 29.700 -0.031 0.000 0.736 16 E HN 0.375 8.709 8.360 -0.044 0.000 0.478 17 A N -0.105 122.654 122.820 -0.102 0.000 1.843 17 A HA -0.291 3.946 4.320 -0.138 0.000 0.213 17 A C 1.525 178.932 177.584 -0.295 0.000 1.202 17 A CA 2.854 54.779 52.037 -0.185 0.000 0.607 17 A CB -0.568 18.324 19.000 -0.179 0.000 0.847 17 A HN -0.266 7.666 8.150 -0.099 0.159 0.445 18 K N -1.051 119.146 120.400 -0.338 0.000 2.189 18 K HA -0.446 3.281 4.320 -0.988 0.000 0.207 18 K C 2.704 179.214 176.600 -0.149 0.000 1.046 18 K CA 3.635 59.637 56.287 -0.475 0.000 0.928 18 K CB -0.225 32.061 32.500 -0.356 0.000 0.720 18 K HN -0.338 7.744 8.250 -0.281 0.000 0.458 19 N N -1.127 117.535 118.700 -0.064 0.000 2.197 19 N HA -0.103 4.691 4.740 0.091 0.000 0.184 19 N C 1.542 177.104 175.510 0.087 0.000 1.030 19 N CA 2.401 55.477 53.050 0.043 0.000 0.851 19 N CB 0.210 38.717 38.487 0.033 0.000 1.003 19 N HN -0.523 7.682 8.380 -0.091 0.121 0.430 20 L N 0.205 121.457 121.223 0.049 0.000 1.990 20 L HA -0.448 4.053 4.340 0.268 0.000 0.213 20 L C 1.518 178.475 176.870 0.146 0.000 1.072 20 L CA 3.501 58.447 54.840 0.177 0.000 0.755 20 L CB -0.445 41.752 42.059 0.229 0.000 0.889 20 L HN 0.167 8.227 8.230 -0.006 0.167 0.432 21 A N -2.258 120.395 122.820 -0.277 0.000 1.852 21 A HA -0.492 3.411 4.320 -0.694 0.000 0.217 21 A C 1.637 179.430 177.584 0.349 0.000 1.215 21 A CA 3.332 55.212 52.037 -0.262 0.000 0.641 21 A CB -1.345 17.493 19.000 -0.270 0.000 0.838 21 A HN 0.813 8.584 8.150 -0.417 0.129 0.450 22 E N -1.486 118.963 120.200 0.414 0.000 2.035 22 E HA -0.500 4.049 4.350 0.331 0.000 0.204 22 E C 2.598 179.433 176.600 0.391 0.000 1.025 22 E CA 3.358 59.998 56.400 0.400 0.000 0.835 22 E CB -0.198 29.729 29.700 0.379 0.000 0.764 22 E HN -0.666 7.965 8.360 0.452 0.000 0.457 23 K N -0.233 120.346 120.400 0.298 0.000 2.015 23 K HA -0.407 4.033 4.320 0.199 0.000 0.220 23 K C 2.336 179.148 176.600 0.352 0.000 1.055 23 K CA 3.328 59.773 56.287 0.262 0.000 0.951 23 K CB -0.196 32.433 32.500 0.216 0.000 0.725 23 K HN 0.202 8.502 8.250 0.254 0.103 0.449 24 L N -1.592 119.887 121.223 0.428 0.000 1.965 24 L HA -0.464 4.144 4.340 0.446 0.000 0.226 24 L C 1.853 179.007 176.870 0.474 0.000 1.083 24 L CA 3.332 58.468 54.840 0.494 0.000 0.790 24 L CB -1.070 41.364 42.059 0.625 0.000 0.898 24 L HN 0.375 8.752 8.230 0.434 0.114 0.439 25 A N -1.861 121.236 122.820 0.460 0.000 1.873 25 A HA -0.472 3.928 4.320 0.132 0.000 0.218 25 A C 1.961 179.811 177.584 0.443 0.000 1.193 25 A CA 3.171 55.369 52.037 0.268 0.000 0.629 25 A CB -0.786 18.190 19.000 -0.040 0.000 0.826 25 A HN 0.031 8.504 8.150 0.537 0.000 0.447 26 R N -1.303 119.503 120.500 0.509 0.000 2.133 26 R HA -0.382 3.557 4.340 -0.669 0.000 0.247 26 R C 2.575 178.917 176.300 0.069 0.000 1.151 26 R CA 3.735 59.819 56.100 -0.027 0.000 0.971 26 R CB -0.172 30.057 30.300 -0.118 0.000 0.866 26 R HN 0.661 9.108 8.270 0.588 0.176 0.447 27 F N 0.195 120.180 119.950 0.058 0.000 2.123 27 F HA -0.123 4.403 4.527 -0.002 0.000 0.289 27 F C 1.981 177.812 175.800 0.052 0.000 1.099 27 F CA 1.892 59.915 58.000 0.037 0.000 1.234 27 F CB 0.395 39.426 39.000 0.053 0.000 1.034 27 F HN 0.176 8.499 8.300 0.396 0.215 0.479 28 I N -0.366 119.961 120.570 -0.405 0.000 2.502 28 I HA -0.584 3.007 4.170 -0.964 0.000 0.258 28 I C 0.821 176.787 176.117 -0.250 0.000 1.172 28 I CA 3.466 64.466 61.300 -0.499 0.000 1.430 28 I CB -0.412 37.499 38.000 -0.150 0.000 1.086 28 I HN 0.674 8.792 8.210 0.037 0.114 0.440 29 A N -2.009 120.764 122.820 -0.078 0.000 1.970 29 A HA -0.179 4.133 4.320 -0.013 0.000 0.216 29 A C 0.933 178.486 177.584 -0.052 0.000 1.170 29 A CA 2.001 54.042 52.037 0.006 0.000 0.645 29 A CB -0.133 18.998 19.000 0.219 0.000 0.816 29 A HN 0.227 8.148 8.150 0.009 0.234 0.447 30 D N -1.050 119.299 120.400 -0.086 0.000 2.348 30 D HA -0.070 4.545 4.640 -0.041 0.000 0.216 30 D C 0.664 176.912 176.300 -0.087 0.000 0.970 30 D CA 1.979 55.945 54.000 -0.058 0.000 0.889 30 D CB 0.554 41.362 40.800 0.014 0.000 0.912 30 D HN 0.068 8.239 8.370 -0.095 0.141 0.524 31 G N -2.549 106.141 108.800 -0.183 0.000 3.434 31 G HA2 0.225 4.123 3.960 -0.103 0.000 0.192 31 G HA3 0.225 4.026 3.960 -0.265 0.000 0.192 31 G C -1.128 173.704 174.900 -0.113 0.000 1.704 31 G CA -0.210 44.788 45.100 -0.170 0.000 0.936 31 G HN -0.489 7.466 8.290 -0.259 0.180 0.623 32 G N -2.023 106.705 108.800 -0.119 0.000 2.565 32 G HA2 -0.031 3.888 3.960 -0.067 0.000 0.142 32 G HA3 -0.031 3.896 3.960 -0.054 0.000 0.142 32 G C -2.453 172.408 174.900 -0.065 0.000 1.181 32 G CA 0.309 45.364 45.100 -0.074 0.000 1.066 32 G HN -0.318 7.878 8.290 -0.157 0.000 0.530 33 P HA 0.158 4.958 4.420 -0.023 -0.393 0.245 33 P C -0.603 176.684 177.300 -0.022 0.000 1.212 33 P CA 0.671 63.757 63.100 -0.025 0.000 0.774 33 P CB 0.253 31.944 31.700 -0.014 0.000 0.999 34 E N -1.851 118.330 120.200 -0.032 0.000 2.132 34 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 34 E C 1.489 178.072 176.600 -0.030 0.000 0.951 34 E CA 2.947 59.335 56.400 -0.021 0.000 0.843 34 E CB -0.136 29.555 29.700 -0.014 0.000 0.807 34 E HN -0.193 8.063 8.360 -0.044 0.077 0.467 35 V N 0.702 120.566 119.914 -0.082 0.000 2.343 35 V HA -0.440 3.648 4.120 -0.053 0.000 0.247 35 V C 1.304 177.341 176.094 -0.095 0.000 1.051 35 V CA 3.518 65.733 62.300 -0.142 0.000 1.036 35 V CB -0.120 31.454 31.823 -0.416 0.000 0.654 35 V HN -0.167 7.961 8.190 -0.103 0.000 0.451 36 E N -3.770 116.381 120.200 -0.081 0.000 2.396 36 E HA -0.266 4.072 4.350 -0.019 0.000 0.200 36 E C 0.716 177.322 176.600 0.011 0.000 1.023 36 E CA 2.461 58.848 56.400 -0.023 0.000 0.857 36 E CB -0.652 29.044 29.700 -0.007 0.000 0.775 36 E HN -0.344 7.960 8.360 -0.092 0.000 0.525 37 T N 0.447 115.005 114.554 0.007 0.000 2.898 37 T HA -0.046 4.323 4.350 0.031 0.000 0.241 37 T C 1.396 176.117 174.700 0.034 0.000 1.024 37 T CA 3.234 65.348 62.100 0.023 0.000 1.174 37 T CB 0.921 69.799 68.868 0.016 0.000 0.873 37 T HN -0.562 7.465 8.240 -0.008 0.208 0.422 38 I N 2.432 123.025 120.570 0.039 0.000 2.226 38 I HA -0.408 3.792 4.170 0.050 0.000 0.245 38 I C 2.121 178.282 176.117 0.073 0.000 1.100 38 I CA 4.016 65.351 61.300 0.058 0.000 1.374 38 I CB -0.356 37.688 38.000 0.072 0.000 1.057 38 I HN 0.022 8.251 8.210 0.030 0.000 0.413 39 A N -0.548 122.324 122.820 0.085 0.000 1.902 39 A HA -0.288 4.106 4.320 0.124 0.000 0.217 39 A C 2.090 179.674 177.584 0.001 0.000 1.181 39 A CA 3.645 55.736 52.037 0.090 0.000 0.623 39 A CB -1.031 18.049 19.000 0.133 0.000 0.818 39 A HN 0.603 8.669 8.150 0.067 0.124 0.443 40 L N -1.491 119.745 121.223 0.022 0.000 1.982 40 L HA -0.422 3.921 4.340 0.005 0.000 0.206 40 L C 2.047 178.970 176.870 0.088 0.000 1.078 40 L CA 2.750 57.619 54.840 0.049 0.000 0.749 40 L CB -0.297 41.809 42.059 0.078 0.000 0.894 40 L HN -0.779 7.393 8.230 0.032 0.077 0.436 41 Q N -1.688 118.151 119.800 0.066 0.000 2.224 41 Q HA -0.511 3.858 4.340 0.047 0.000 0.213 41 Q C 2.820 178.855 176.000 0.057 0.000 0.998 41 Q CA 3.398 59.232 55.803 0.052 0.000 0.895 41 Q CB -0.273 28.487 28.738 0.038 0.000 0.926 41 Q HN 0.590 8.789 8.270 0.056 0.104 0.417 42 N N -1.587 117.150 118.700 0.062 0.000 2.132 42 N HA -0.175 4.603 4.740 0.064 0.000 0.187 42 N C 2.219 177.791 175.510 0.102 0.000 1.038 42 N CA 2.534 55.626 53.050 0.070 0.000 0.846 42 N CB 0.047 38.574 38.487 0.066 0.000 1.012 42 N HN -0.259 8.037 8.380 0.056 0.117 0.429 43 N N 0.642 119.390 118.700 0.080 0.000 2.182 43 N HA -0.408 4.481 4.740 0.249 0.000 0.192 43 N C 1.633 177.298 175.510 0.259 0.000 1.007 43 N CA 2.685 55.815 53.050 0.134 0.000 0.873 43 N CB -0.300 38.123 38.487 -0.107 0.000 0.998 43 N HN 0.250 8.514 8.380 0.020 0.128 0.436 44 R N -1.875 118.759 120.500 0.223 0.000 2.115 44 R HA -0.341 4.075 4.340 0.127 0.000 0.239 44 R C 1.847 178.193 176.300 0.076 0.000 1.133 44 R CA 2.790 58.959 56.100 0.115 0.000 0.935 44 R CB -0.148 30.152 30.300 -0.000 0.000 0.853 44 R HN 0.106 8.366 8.270 0.174 0.115 0.433 45 E N -3.652 116.590 120.200 0.070 0.000 2.130 45 E HA -0.257 4.107 4.350 0.023 0.000 0.196 45 E C 0.507 177.152 176.600 0.076 0.000 0.998 45 E CA 1.548 57.980 56.400 0.054 0.000 0.806 45 E CB 0.006 29.735 29.700 0.050 0.000 0.738 45 E HN -0.440 7.964 8.360 0.072 0.000 0.459 46 N N -0.770 118.012 118.700 0.137 0.000 2.513 46 N HA -0.081 4.705 4.740 0.075 0.000 0.268 46 N C -0.464 175.116 175.510 0.117 0.000 1.180 46 N CA 0.446 53.578 53.050 0.137 0.000 0.948 46 N CB 0.693 39.354 38.487 0.289 0.000 1.083 46 N HN -0.718 7.668 8.380 0.176 0.100 0.455 47 Q N 4.046 123.867 119.800 0.035 0.000 2.226 47 Q HA -0.132 4.249 4.340 0.068 0.000 0.199 47 Q C 1.458 177.452 176.000 -0.009 0.000 0.945 47 Q CA 2.923 58.742 55.803 0.028 0.000 0.861 47 Q CB 0.470 29.211 28.738 0.004 0.000 0.953 47 Q HN 0.259 8.528 8.270 -0.001 0.000 0.490 48 A N -0.182 122.574 122.820 -0.107 0.000 1.940 48 A HA -0.255 4.014 4.320 -0.085 0.000 0.221 48 A C 1.356 178.853 177.584 -0.145 0.000 1.190 48 A CA 2.666 54.595 52.037 -0.180 0.000 0.647 48 A CB -0.344 18.439 19.000 -0.360 0.000 0.821 48 A HN -0.444 7.778 8.150 -0.126 -0.147 0.457 49 F N -2.226 117.674 119.950 -0.083 0.000 2.783 49 F HA 0.024 4.220 4.527 -0.552 0.000 0.338 49 F C -0.714 174.758 175.800 -0.546 0.000 1.178 49 F CA -1.639 56.114 58.000 -0.412 0.000 1.343 49 F CB -2.076 36.730 39.000 -0.323 0.000 1.496 49 F HN -0.642 7.713 8.300 -0.163 -0.153 0.583 50 S N 0.179 115.783 115.700 -0.161 0.000 2.486 50 S HA -0.111 4.446 4.470 0.147 0.000 0.220 50 S C 1.405 175.902 174.600 -0.173 0.000 1.011 50 S CA 1.333 59.511 58.200 -0.037 0.000 0.921 50 S CB 1.032 64.282 63.200 0.084 0.000 0.785 50 S HN -0.114 8.082 8.310 -0.043 0.089 0.517 51 F N 0.022 119.938 119.950 -0.056 0.000 2.494 51 F HA -0.143 4.386 4.527 0.004 0.000 0.298 51 F C 0.479 176.178 175.800 -0.169 0.000 1.106 51 F CA 0.638 58.607 58.000 -0.052 0.000 1.452 51 F CB -1.159 37.835 39.000 -0.009 0.000 1.085 51 F HN -0.608 7.660 8.300 -0.054 0.000 0.569 52 L N -3.585 117.054 121.223 -0.973 0.000 2.131 52 L HA -0.287 3.628 4.340 -0.707 0.000 0.206 52 L C 0.470 176.952 176.870 -0.647 0.000 1.087 52 L CA 2.578 56.818 54.840 -1.000 0.000 0.767 52 L CB -0.085 41.073 42.059 -1.501 0.000 0.917 52 L HN -0.720 6.626 8.230 -1.374 0.060 0.441 53 Y N -5.330 114.814 120.300 -0.261 0.000 2.284 53 Y HA -0.020 4.346 4.550 -0.305 0.000 0.293 53 Y C 0.727 176.434 175.900 -0.323 0.000 1.140 53 Y CA -0.150 57.787 58.100 -0.271 0.000 1.153 53 Y CB 0.390 38.743 38.460 -0.179 0.000 1.114 53 Y HN -0.661 7.066 8.280 -0.742 0.108 0.521 54 D N 0.238 120.633 120.400 -0.007 0.000 2.659 54 D HA -0.076 4.558 4.640 -0.010 0.000 0.264 54 D C -1.601 174.641 176.300 -0.098 0.000 1.329 54 D CA 0.792 54.781 54.000 -0.018 0.000 0.963 54 D CB -0.949 39.884 40.800 0.055 0.000 1.136 54 D HN -0.158 8.259 8.370 0.080 0.000 0.554 55 P HA -0.120 4.123 4.420 -0.296 0.000 0.216 55 P C 0.335 177.705 177.300 0.117 0.000 1.156 55 P CA 1.611 64.630 63.100 -0.134 0.000 0.855 55 P CB 0.593 32.213 31.700 -0.133 0.000 0.786 56 N N -1.817 116.923 118.700 0.066 0.000 2.069 56 N HA -0.287 4.503 4.740 0.083 0.000 0.196 56 N C 0.300 175.877 175.510 0.111 0.000 1.024 56 N CA 1.796 54.894 53.050 0.081 0.000 0.869 56 N CB -0.276 38.242 38.487 0.052 0.000 1.035 56 N HN -0.044 8.351 8.380 0.026 0.000 0.434 57 S N -1.663 114.109 115.700 0.120 0.000 2.566 57 S HA -0.131 4.398 4.470 0.099 0.000 0.280 57 S C -0.079 174.631 174.600 0.183 0.000 1.343 57 S CA 0.667 58.949 58.200 0.136 0.000 1.036 57 S CB 1.010 64.299 63.200 0.148 0.000 0.866 57 S HN -0.342 8.035 8.310 0.101 -0.006 0.526 58 Q N 3.887 123.766 119.800 0.132 0.000 2.250 58 Q HA -0.055 4.370 4.340 0.142 0.000 0.200 58 Q C 1.874 177.961 176.000 0.146 0.000 0.941 58 Q CA 2.870 58.747 55.803 0.123 0.000 0.872 58 Q CB 0.374 29.153 28.738 0.069 0.000 0.965 58 Q HN 0.458 8.783 8.270 0.093 0.000 0.480 59 G N 0.483 109.355 108.800 0.119 0.000 2.529 59 G HA2 -0.405 3.534 3.960 -0.034 0.000 0.219 59 G HA3 -0.405 3.568 3.960 0.023 0.000 0.219 59 G C 0.684 175.756 174.900 0.287 0.000 1.177 59 G CA 1.915 47.068 45.100 0.088 0.000 0.773 59 G HN -0.060 8.288 8.290 0.096 0.000 0.573 60 Y N 3.318 123.763 120.300 0.242 0.000 2.096 60 Y HA -0.348 4.575 4.550 0.406 -0.129 0.278 60 Y C 2.109 178.212 175.900 0.338 0.000 1.192 60 Y CA 2.286 60.572 58.100 0.311 0.000 1.143 60 Y CB -0.559 38.018 38.460 0.195 0.000 0.963 60 Y HN 0.123 8.668 8.280 0.442 0.000 0.505 61 R N -2.081 118.359 120.500 -0.100 0.000 2.070 61 R HA -0.463 3.516 4.340 -0.603 0.000 0.232 61 R C 1.961 178.223 176.300 -0.063 0.000 1.138 61 R CA 3.636 59.588 56.100 -0.247 0.000 0.936 61 R CB -0.565 29.681 30.300 -0.089 0.000 0.839 61 R HN -0.539 7.731 8.270 0.125 0.076 0.429 62 Y N 1.549 121.808 120.300 -0.069 0.000 2.241 62 Y HA -0.425 4.065 4.550 -0.100 0.000 0.286 62 Y C 1.477 177.333 175.900 -0.074 0.000 1.166 62 Y CA 2.620 60.676 58.100 -0.072 0.000 1.203 62 Y CB -0.174 38.260 38.460 -0.044 0.000 0.977 62 Y HN -0.376 8.043 8.280 0.232 0.000 0.529 63 Y N 0.029 120.424 120.300 0.158 0.000 2.133 63 Y HA -0.492 4.111 4.550 0.089 0.000 0.287 63 Y C 1.513 177.354 175.900 -0.098 0.000 1.134 63 Y CA 3.241 61.391 58.100 0.083 0.000 1.133 63 Y CB 0.057 38.669 38.460 0.253 0.000 0.987 63 Y HN 0.635 8.980 8.280 0.467 0.215 0.502 64 R N -1.472 118.823 120.500 -0.341 0.000 2.083 64 R HA -0.496 3.387 4.340 -0.762 0.000 0.237 64 R C 2.179 178.190 176.300 -0.482 0.000 1.137 64 R CA 3.278 59.083 56.100 -0.493 0.000 0.951 64 R CB -0.759 29.356 30.300 -0.308 0.000 0.851 64 R HN -0.180 8.091 8.270 0.002 0.000 0.434 65 Q N -0.979 118.573 119.800 -0.412 0.000 1.998 65 Q HA -0.404 3.734 4.340 -0.337 0.000 0.209 65 Q C 2.142 177.789 176.000 -0.589 0.000 1.002 65 Q CA 3.456 59.006 55.803 -0.420 0.000 0.858 65 Q CB -0.203 28.307 28.738 -0.380 0.000 0.932 65 Q HN 0.025 8.090 8.270 -0.342 0.000 0.416 66 K N -2.385 117.554 120.400 -0.769 0.000 2.173 66 K HA -0.307 3.257 4.320 -1.259 0.000 0.207 66 K C 2.457 178.186 176.600 -1.452 0.000 1.046 66 K CA 2.749 58.297 56.287 -1.232 0.000 0.929 66 K CB -0.742 31.174 32.500 -0.973 0.000 0.720 66 K HN -0.546 7.265 8.250 -0.731 0.000 0.453 67 L N -0.842 119.882 121.223 -0.832 0.000 2.046 67 L HA -0.275 3.836 4.340 -0.382 0.000 0.208 67 L C 1.423 178.062 176.870 -0.385 0.000 1.077 67 L CA 4.001 58.522 54.840 -0.531 0.000 0.747 67 L CB -0.411 41.339 42.059 -0.516 0.000 0.896 67 L HN -0.428 7.214 8.230 -0.759 0.132 0.432 68 D N -1.102 119.066 120.400 -0.388 0.000 2.123 68 D HA -0.223 4.307 4.640 -0.183 0.000 0.200 68 D C 2.417 178.575 176.300 -0.237 0.000 0.976 68 D CA 3.189 57.038 54.000 -0.252 0.000 0.831 68 D CB -0.158 40.510 40.800 -0.220 0.000 0.974 68 D HN -0.123 7.881 8.370 -0.440 0.102 0.469 69 E N -0.410 119.564 120.200 -0.377 0.000 2.097 69 E HA -0.294 3.960 4.350 -0.161 0.000 0.196 69 E C 2.207 178.795 176.600 -0.020 0.000 1.000 69 E CA 3.089 59.328 56.400 -0.268 0.000 0.804 69 E CB -0.109 29.347 29.700 -0.406 0.000 0.740 69 E HN 0.192 8.059 8.360 -0.524 0.179 0.454 70 F N -2.856 117.032 119.950 -0.103 0.000 2.123 70 F HA -0.018 4.470 4.527 -0.066 0.000 0.289 70 F C 1.886 177.641 175.800 -0.075 0.000 1.099 70 F CA 1.357 59.309 58.000 -0.081 0.000 1.234 70 F CB -0.418 38.532 39.000 -0.084 0.000 1.034 70 F HN -0.066 7.786 8.300 -0.577 0.102 0.479 71 R N -2.224 118.331 120.500 0.092 0.000 2.143 71 R HA -0.400 3.957 4.340 0.028 0.000 0.239 71 R C 0.288 176.591 176.300 0.005 0.000 1.126 71 R CA 2.335 58.445 56.100 0.016 0.000 0.927 71 R CB 0.505 30.780 30.300 -0.042 0.000 0.860 71 R HN 0.172 8.354 8.270 0.040 0.112 0.433 72 K N -2.595 117.796 120.400 -0.016 0.000 5.349 72 K HA -0.247 4.054 4.320 -0.031 0.000 0.360 72 K C -0.880 175.710 176.600 -0.018 0.000 0.960 72 K CA 1.059 57.336 56.287 -0.017 0.000 1.134 72 K CB -2.046 30.456 32.500 0.003 0.000 1.782 72 K HN -0.090 8.032 8.250 -0.042 0.103 0.408 73 S N 1.926 117.610 115.700 -0.027 0.000 2.689 73 S HA 0.057 4.516 4.470 -0.018 0.000 0.151 73 S C -1.728 172.857 174.600 -0.026 0.000 1.155 73 S CA 0.540 58.726 58.200 -0.023 0.000 1.144 73 S CB 0.757 63.944 63.200 -0.022 0.000 1.526 73 S HN 0.544 8.832 8.310 -0.036 0.000 0.419 74 G N 2.639 111.424 108.800 -0.024 0.000 2.040 74 G HA2 -0.000 3.948 3.960 -0.020 0.000 0.195 74 G HA3 -0.000 3.943 3.960 -0.027 0.000 0.195 74 G C -2.884 172.003 174.900 -0.023 0.000 2.245 74 G CA 0.139 45.225 45.100 -0.024 0.000 0.911 74 G HN -0.504 7.773 8.290 -0.022 0.000 0.566 75 P HA 0.245 4.653 4.420 -0.019 0.000 0.230 75 P C -1.544 175.745 177.300 -0.018 0.000 1.791 75 P CA -0.500 62.589 63.100 -0.017 0.000 1.020 75 P CB -1.274 30.418 31.700 -0.014 0.000 1.977 76 S N 0.802 116.489 115.700 -0.021 0.000 2.548 76 S HA 0.268 4.728 4.470 -0.018 0.000 0.286 76 S C -0.599 173.987 174.600 -0.024 0.000 1.098 76 S CA -0.695 57.493 58.200 -0.021 0.000 0.930 76 S CB 3.206 66.393 63.200 -0.021 0.000 1.070 76 S HN 0.034 8.276 8.310 -0.025 0.053 0.480 77 S N 1.542 117.229 115.700 -0.021 0.000 3.770 77 S HA 0.051 4.504 4.470 -0.028 0.000 0.238 77 S C -0.091 174.497 174.600 -0.020 0.000 1.143 77 S CA 0.050 58.236 58.200 -0.023 0.000 0.869 77 S CB 0.252 63.440 63.200 -0.021 0.000 1.057 77 S HN 0.258 8.557 8.310 -0.018 0.000 0.507 78 G N 0.000 108.790 108.800 -0.016 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 78 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 78 G HN 0.000 8.281 8.290 -0.015 0.000 0.925