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 1igl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYRPSETLcG GELVDTLQFV cGDRGFYFSR PASRVSRRSR GIVEEccFRS DATA SEQUENCE cDLALLETYc ATPAKSE 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 A HA 0.000 4.089 4.320 -0.385 0.000 0.244 1 A C 0.000 177.161 177.584 -0.706 0.000 1.274 1 A CA 0.000 51.614 52.037 -0.705 0.000 0.836 1 A CB 0.000 18.696 19.000 -0.507 0.000 0.831 2 Y N -2.199 117.999 120.300 -0.171 0.000 2.925 2 Y HA -0.246 4.044 4.550 -0.434 0.000 0.464 2 Y C -0.517 175.250 175.900 -0.222 0.000 1.216 2 Y CA -1.012 56.906 58.100 -0.304 0.000 2.434 2 Y CB -0.856 37.421 38.460 -0.306 0.000 1.252 2 Y HN 0.025 7.875 8.280 -0.716 0.000 0.636 3 R N 1.560 122.034 120.500 -0.042 0.000 2.905 3 R HA 0.453 4.770 4.340 -0.038 0.000 0.260 3 R C -2.003 174.301 176.300 0.006 0.000 1.086 3 R CA -1.795 54.283 56.100 -0.036 0.000 0.978 3 R CB 1.098 31.367 30.300 -0.051 0.000 1.215 3 R HN -0.002 8.237 8.270 -0.052 0.000 0.480 4 P HA 0.110 4.547 4.420 0.029 0.000 0.312 4 P C -1.065 176.252 177.300 0.029 0.000 1.307 4 P CA -0.676 62.436 63.100 0.021 0.000 0.738 4 P CB 0.761 32.468 31.700 0.013 0.000 1.422 5 S N -0.122 115.595 115.700 0.029 0.000 2.564 5 S HA -0.114 4.384 4.470 0.045 0.000 0.278 5 S C -0.275 174.344 174.600 0.030 0.000 1.333 5 S CA 0.766 58.986 58.200 0.034 0.000 1.048 5 S CB 0.556 63.772 63.200 0.027 0.000 0.900 5 S HN 0.025 8.350 8.310 0.024 0.000 0.505 6 E N 3.270 123.492 120.200 0.037 0.000 2.421 6 E HA 0.447 4.812 4.350 0.026 0.000 0.265 6 E C -1.936 174.683 176.600 0.032 0.000 0.990 6 E CA -1.462 54.959 56.400 0.034 0.000 0.874 6 E CB 1.291 31.015 29.700 0.041 0.000 1.646 6 E HN 0.275 8.662 8.360 0.045 0.000 0.451 7 T N -2.828 111.743 114.554 0.029 0.000 2.971 7 T HA 0.204 4.614 4.350 0.020 -0.048 0.304 7 T C -1.466 173.250 174.700 0.027 0.000 1.038 7 T CA -0.745 61.370 62.100 0.026 0.000 1.007 7 T CB 1.299 70.184 68.868 0.029 0.000 1.055 7 T HN 0.026 8.284 8.240 0.030 0.000 0.451 8 L N 4.935 126.169 121.223 0.018 0.000 2.393 8 L HA 0.482 4.952 4.340 0.028 -0.113 0.260 8 L C -1.558 175.319 176.870 0.011 0.000 1.002 8 L CA -0.633 54.218 54.840 0.018 0.000 0.818 8 L CB 4.012 46.079 42.059 0.014 0.000 1.369 8 L HN -0.004 8.229 8.230 0.006 0.000 0.412 9 c N -0.209 118.404 118.600 0.023 0.000 2.719 9 c HA 0.395 4.970 4.570 0.009 0.000 0.327 9 c C -0.542 173.560 174.090 0.020 0.000 1.238 9 c CA -2.038 54.306 56.329 0.026 0.000 1.727 9 c CB 4.247 46.796 42.510 0.065 0.000 2.256 9 c HN 0.503 9.074 8.230 0.028 -0.324 0.489 10 G N 1.564 110.374 108.800 0.017 0.000 2.900 10 G HA2 -0.414 3.585 3.960 0.065 0.000 0.335 10 G HA3 -0.414 3.569 3.960 0.039 0.000 0.335 10 G C 0.257 175.182 174.900 0.043 0.000 0.194 10 G CA 1.722 46.846 45.100 0.040 0.000 1.227 10 G HN 0.486 8.777 8.290 0.002 0.000 0.354 11 G N 5.823 114.655 108.800 0.054 0.000 3.079 11 G HA2 -0.396 3.603 3.960 0.064 0.000 0.214 11 G HA3 -0.396 3.590 3.960 0.042 0.000 0.214 11 G C 0.814 175.738 174.900 0.041 0.000 1.335 11 G CA 0.600 45.731 45.100 0.051 0.000 0.822 11 G HN 0.031 8.364 8.290 0.071 0.000 0.545 12 E N 3.987 124.206 120.200 0.031 0.000 2.017 12 E HA -0.209 4.162 4.350 0.035 0.000 0.193 12 E C 1.958 178.564 176.600 0.009 0.000 0.997 12 E CA 2.608 59.024 56.400 0.027 0.000 0.804 12 E CB 0.123 29.839 29.700 0.028 0.000 0.757 12 E HN 0.027 8.329 8.360 0.031 0.076 0.448 13 L N -4.997 116.216 121.223 -0.017 0.000 2.551 13 L HA -0.131 4.177 4.340 -0.053 0.000 0.230 13 L C 1.308 178.097 176.870 -0.134 0.000 1.163 13 L CA 2.276 57.072 54.840 -0.075 0.000 0.826 13 L CB -0.870 41.117 42.059 -0.120 0.000 0.943 13 L HN -0.453 7.643 8.230 -0.008 0.129 0.452 14 V N 0.879 120.755 119.914 -0.064 0.000 2.594 14 V HA -0.509 3.497 4.120 -0.190 0.000 0.253 14 V C 1.755 177.772 176.094 -0.129 0.000 1.069 14 V CA 4.837 67.095 62.300 -0.071 0.000 1.082 14 V CB -0.595 31.294 31.823 0.111 0.000 0.680 14 V HN -0.388 7.588 8.190 -0.010 0.208 0.469 15 D N -2.023 118.353 120.400 -0.039 0.000 2.178 15 D HA -0.240 4.436 4.640 0.061 0.000 0.201 15 D C 1.628 177.899 176.300 -0.047 0.000 0.980 15 D CA 3.709 57.723 54.000 0.023 0.000 0.842 15 D CB -0.098 40.758 40.800 0.094 0.000 0.948 15 D HN 0.266 8.495 8.370 -0.011 0.135 0.472 16 T N 0.207 114.643 114.554 -0.197 0.000 2.614 16 T HA -0.348 3.787 4.350 -0.357 0.000 0.263 16 T C 1.950 175.978 174.700 -1.119 0.000 1.055 16 T CA 3.682 65.439 62.100 -0.571 0.000 1.162 16 T CB -0.402 68.238 68.868 -0.379 0.000 0.863 16 T HN -0.354 7.629 8.240 -0.168 0.156 0.414 17 L N 0.880 121.580 121.223 -0.871 0.000 2.042 17 L HA -0.405 3.470 4.340 -0.774 0.000 0.210 17 L C 2.686 179.158 176.870 -0.663 0.000 1.076 17 L CA 2.839 57.084 54.840 -0.991 0.000 0.749 17 L CB -1.061 39.900 42.059 -1.830 0.000 0.893 17 L HN -0.681 7.102 8.230 -0.744 0.000 0.432 18 Q N -1.571 117.959 119.800 -0.450 0.000 2.197 18 Q HA -0.405 4.186 4.340 0.417 0.000 0.207 18 Q C 1.986 178.034 176.000 0.081 0.000 0.984 18 Q CA 3.166 59.022 55.803 0.089 0.000 0.869 18 Q CB 0.160 28.987 28.738 0.148 0.000 0.906 18 Q HN 0.315 8.081 8.270 -0.563 0.166 0.426 19 F N -4.562 115.391 119.950 0.004 0.000 2.374 19 F HA -0.011 4.554 4.527 0.064 0.000 0.291 19 F C 0.632 176.423 175.800 -0.015 0.000 1.084 19 F CA 1.081 59.097 58.000 0.026 0.000 1.413 19 F CB -0.234 38.788 39.000 0.038 0.000 1.099 19 F HN -0.516 7.462 8.300 -0.308 0.137 0.534 20 V N -1.442 118.163 119.914 -0.515 0.000 2.500 20 V HA -0.365 3.778 4.120 0.038 0.000 0.243 20 V C 1.326 177.350 176.094 -0.117 0.000 1.039 20 V CA 1.921 64.085 62.300 -0.227 0.000 1.053 20 V CB 0.805 32.344 31.823 -0.473 0.000 0.695 20 V HN -0.013 7.269 8.190 -1.334 0.108 0.463 21 c N -1.307 117.215 118.600 -0.131 0.000 2.396 21 c HA -0.306 4.273 4.570 0.015 0.000 0.281 21 c C 0.273 174.410 174.090 0.079 0.000 1.208 21 c CA 1.791 58.147 56.329 0.045 0.000 1.754 21 c CB -1.114 41.567 42.510 0.286 0.000 2.044 21 c HN -0.003 7.937 8.230 -0.283 0.121 0.449 22 G N -1.933 106.945 108.800 0.129 0.000 2.545 22 G HA2 -0.307 3.729 3.960 0.126 0.000 0.216 22 G HA3 -0.307 3.704 3.960 0.085 0.000 0.216 22 G C -2.007 172.946 174.900 0.089 0.000 1.314 22 G CA -0.542 44.624 45.100 0.110 0.000 0.906 22 G HN -0.721 7.679 8.290 0.183 0.000 0.563 23 D N 4.251 124.688 120.400 0.062 0.000 2.551 23 D HA -0.162 4.499 4.640 0.035 0.000 0.248 23 D C 0.125 176.435 176.300 0.016 0.000 1.238 23 D CA 1.386 55.408 54.000 0.037 0.000 1.236 23 D CB -2.258 38.563 40.800 0.035 0.000 1.133 23 D HN 0.190 8.600 8.370 0.066 0.000 0.504 24 R N 1.112 121.613 120.500 0.003 0.000 1.699 24 R HA 0.041 4.370 4.340 -0.020 0.000 0.038 24 R C -0.620 175.643 176.300 -0.062 0.000 0.814 24 R CA 0.063 56.149 56.100 -0.024 0.000 3.302 24 R CB 0.792 31.074 30.300 -0.030 0.000 0.898 24 R HN 0.209 8.447 8.270 0.008 0.037 0.560 25 G N 2.049 110.800 108.800 -0.081 0.000 2.705 25 G HA2 -0.303 3.353 3.960 -0.507 0.000 0.686 25 G HA3 -0.303 3.479 3.960 -0.296 0.000 0.686 25 G C -2.558 172.206 174.900 -0.225 0.000 1.285 25 G CA -0.380 44.534 45.100 -0.310 0.000 0.800 25 G HN -0.409 7.877 8.290 -0.007 0.000 0.611 26 F N -1.614 118.377 119.950 0.068 0.000 2.509 26 F HA 0.550 5.099 4.527 -0.034 -0.043 0.334 26 F C -0.517 175.468 175.800 0.308 0.000 1.060 26 F CA -2.509 55.541 58.000 0.085 0.000 0.997 26 F CB 1.578 40.635 39.000 0.094 0.000 1.271 26 F HN -0.171 6.801 8.300 -2.213 0.000 0.488 27 Y N -3.030 117.461 120.300 0.319 0.000 2.498 27 Y HA 0.135 4.769 4.550 0.140 0.000 0.259 27 Y C 0.880 177.019 175.900 0.398 0.000 1.086 27 Y CA -0.896 57.349 58.100 0.242 0.000 1.287 27 Y CB 1.041 39.598 38.460 0.161 0.000 1.146 27 Y HN 0.256 8.826 8.280 0.483 0.000 0.523 28 F N -0.719 119.498 119.950 0.446 0.000 2.544 28 F HA -0.530 4.079 4.527 0.138 0.000 0.702 28 F C -1.692 174.278 175.800 0.284 0.000 0.487 28 F CA 2.525 60.682 58.000 0.261 0.000 0.774 28 F CB -1.346 37.738 39.000 0.139 0.000 1.639 28 F HN -0.095 8.623 8.300 0.696 0.000 0.268 29 S N 2.752 118.839 115.700 0.644 0.000 3.483 29 S HA -0.019 4.720 4.470 0.450 0.000 0.274 29 S C -0.495 174.275 174.600 0.283 0.000 1.289 29 S CA 0.110 58.566 58.200 0.427 0.000 0.938 29 S CB -0.290 63.076 63.200 0.276 0.000 1.453 29 S HN -0.145 8.414 8.310 0.575 0.096 0.494 30 R N 5.390 126.035 120.500 0.242 0.000 2.623 30 R HA 0.028 4.445 4.340 0.127 0.000 0.271 30 R C -1.153 175.202 176.300 0.091 0.000 1.043 30 R CA -1.117 55.049 56.100 0.110 0.000 1.083 30 R CB -0.480 29.800 30.300 -0.034 0.000 0.974 30 R HN -0.528 7.884 8.270 0.293 0.034 0.436 31 P HA 0.054 4.508 4.420 0.056 0.000 0.342 31 P C -1.079 176.237 177.300 0.026 0.000 1.369 31 P CA -0.506 62.624 63.100 0.050 0.000 0.800 31 P CB 0.474 32.203 31.700 0.049 0.000 1.884 32 A N -3.063 119.768 122.820 0.018 0.000 2.281 32 A HA -0.088 4.238 4.320 0.009 0.000 0.271 32 A C 0.059 177.640 177.584 -0.005 0.000 1.196 32 A CA 0.575 52.617 52.037 0.008 0.000 0.807 32 A CB 0.751 19.755 19.000 0.008 0.000 1.138 32 A HN 0.044 8.207 8.150 0.021 0.000 0.506 33 S N -1.618 114.076 115.700 -0.010 0.000 3.952 33 S HA 0.261 4.716 4.470 -0.025 0.000 0.293 33 S C -0.965 173.625 174.600 -0.016 0.000 1.090 33 S CA -0.153 58.035 58.200 -0.021 0.000 1.264 33 S CB 1.630 64.811 63.200 -0.032 0.000 1.393 33 S HN -0.088 8.219 8.310 -0.006 0.000 0.757 34 R N 0.240 120.730 120.500 -0.018 0.000 2.546 34 R HA 0.122 4.456 4.340 -0.010 0.000 0.320 34 R C 0.309 176.603 176.300 -0.010 0.000 1.021 34 R CA 0.126 56.218 56.100 -0.013 0.000 1.088 34 R CB -0.992 29.299 30.300 -0.016 0.000 1.278 34 R HN 0.269 8.526 8.270 -0.023 0.000 0.557 35 V N -3.325 116.583 119.914 -0.009 0.000 3.170 35 V HA 0.114 4.231 4.120 -0.006 0.000 0.354 35 V C -0.323 175.770 176.094 -0.003 0.000 1.350 35 V CA -1.103 61.194 62.300 -0.006 0.000 1.244 35 V CB -1.337 30.481 31.823 -0.007 0.000 1.222 35 V HN -0.590 7.519 8.190 -0.011 0.074 0.478 36 S N -2.077 113.621 115.700 -0.002 0.000 3.002 36 S HA -0.370 4.099 4.470 -0.000 0.000 0.289 36 S C -0.342 174.259 174.600 0.002 0.000 1.309 36 S CA 1.802 60.002 58.200 -0.000 0.000 1.195 36 S CB -0.043 63.157 63.200 0.000 0.000 1.433 36 S HN 0.134 8.343 8.310 -0.004 0.098 0.711 37 R N -0.616 119.885 120.500 0.003 0.000 3.474 37 R HA 0.179 4.523 4.340 0.006 0.000 0.224 37 R C -0.582 175.721 176.300 0.006 0.000 1.554 37 R CA -0.763 55.341 56.100 0.006 0.000 0.952 37 R CB 1.145 31.449 30.300 0.007 0.000 1.691 37 R HN -0.441 7.673 8.270 0.001 0.156 0.512 38 R N -1.252 119.253 120.500 0.009 0.000 2.221 38 R HA 0.204 4.552 4.340 0.012 0.000 0.157 38 R C -1.005 175.299 176.300 0.006 0.000 0.876 38 R CA 0.062 56.170 56.100 0.012 0.000 1.500 38 R CB 0.796 31.108 30.300 0.019 0.000 1.353 38 R HN 0.206 8.483 8.270 0.011 0.000 0.598 39 S N -2.896 112.810 115.700 0.010 0.000 2.694 39 S HA 0.170 4.640 4.470 0.000 0.000 0.273 39 S C -1.146 173.464 174.600 0.015 0.000 1.180 39 S CA -0.473 57.728 58.200 0.002 0.000 0.864 39 S CB 1.896 65.084 63.200 -0.020 0.000 1.198 39 S HN -0.084 8.237 8.310 0.018 0.000 0.499 40 R N 0.328 120.838 120.500 0.016 0.000 2.637 40 R HA 0.156 4.514 4.340 0.030 0.000 0.269 40 R C -0.929 175.424 176.300 0.087 0.000 1.089 40 R CA -0.327 55.797 56.100 0.041 0.000 1.177 40 R CB 0.967 31.295 30.300 0.046 0.000 1.091 40 R HN 0.254 8.524 8.270 0.001 0.000 0.540 41 G N -2.116 106.726 108.800 0.070 0.000 2.694 41 G HA2 0.329 4.459 3.960 0.284 0.000 0.290 41 G HA3 0.329 4.271 3.960 -0.030 0.000 0.290 41 G C -0.884 173.839 174.900 -0.294 0.000 1.386 41 G CA -1.447 43.673 45.100 0.033 0.000 0.872 41 G HN -0.135 8.162 8.290 0.011 0.000 0.475 42 I N 0.818 120.852 120.570 -0.894 0.000 3.624 42 I HA -0.259 3.517 4.170 -0.998 -0.205 0.226 42 I C 1.651 177.357 176.117 -0.685 0.000 1.359 42 I CA 0.413 61.042 61.300 -1.118 0.000 1.076 42 I CB -0.468 36.505 38.000 -1.711 0.000 1.508 42 I HN -0.408 7.164 8.210 -1.064 0.000 0.814 43 V N -5.164 114.463 119.914 -0.478 0.000 0.586 43 V HA -0.669 3.332 4.120 -0.199 0.000 0.092 43 V C 1.792 177.717 176.094 -0.282 0.000 1.846 43 V CA 3.677 65.812 62.300 -0.276 0.000 3.407 43 V CB -2.130 29.585 31.823 -0.181 0.000 0.695 43 V HN 0.403 8.291 8.190 -0.503 0.000 0.719 44 E N 0.141 120.148 120.200 -0.320 0.000 2.233 44 E HA -0.487 3.561 4.350 -0.502 0.000 0.199 44 E C 1.738 178.317 176.600 -0.034 0.000 1.004 44 E CA 3.071 59.323 56.400 -0.246 0.000 0.819 44 E CB -0.083 29.530 29.700 -0.145 0.000 0.738 44 E HN 0.057 8.198 8.360 -0.312 0.031 0.478 45 E N -3.331 116.816 120.200 -0.088 0.000 2.079 45 E HA -0.136 4.264 4.350 0.018 -0.040 0.191 45 E C 0.428 177.009 176.600 -0.031 0.000 0.961 45 E CA 2.338 58.717 56.400 -0.035 0.000 0.823 45 E CB -0.871 28.797 29.700 -0.053 0.000 0.789 45 E HN -0.367 7.847 8.360 -0.176 0.040 0.459 46 c N -0.807 117.738 118.600 -0.092 0.000 2.495 46 c HA 0.010 4.576 4.570 -0.029 -0.014 0.275 46 c C 1.136 175.228 174.090 0.003 0.000 1.392 46 c CA 1.102 57.398 56.329 -0.055 0.000 1.766 46 c CB -1.808 40.634 42.510 -0.113 0.000 1.933 46 c HN -0.178 7.950 8.230 -0.170 0.000 0.519 47 c N 0.291 118.900 118.600 0.015 0.000 2.611 47 c HA -0.100 4.609 4.570 0.106 -0.075 0.283 47 c C 1.350 175.639 174.090 0.333 0.000 1.340 47 c CA 3.251 59.655 56.329 0.124 0.000 1.716 47 c CB -0.815 41.732 42.510 0.062 0.000 2.134 47 c HN 0.330 8.391 8.230 -0.048 0.140 0.526 48 F N -0.650 119.286 119.950 -0.024 0.000 2.317 48 F HA 0.190 4.712 4.527 -0.009 0.000 0.290 48 F C 0.968 176.759 175.800 -0.015 0.000 1.075 48 F CA 1.557 59.549 58.000 -0.014 0.000 1.380 48 F CB -0.038 38.956 39.000 -0.010 0.000 1.093 48 F HN 0.100 8.429 8.300 0.241 0.115 0.524 49 R N -1.892 118.705 120.500 0.162 0.000 1.364 49 R HA 0.190 4.571 4.340 0.069 0.000 0.097 49 R C -0.978 175.352 176.300 0.051 0.000 0.962 49 R CA -1.610 54.538 56.100 0.079 0.000 1.960 49 R CB -0.060 30.274 30.300 0.056 0.000 1.053 49 R HN -0.221 8.004 8.270 0.144 0.132 0.714 50 S N -2.603 113.115 115.700 0.030 0.000 2.677 50 S HA 0.033 4.517 4.470 0.024 0.000 0.304 50 S C -0.895 173.710 174.600 0.008 0.000 1.108 50 S CA -0.673 57.540 58.200 0.021 0.000 0.944 50 S CB 1.408 64.619 63.200 0.019 0.000 1.127 50 S HN -0.228 8.099 8.310 0.028 0.000 0.511 51 c N 4.815 123.420 118.600 0.008 0.000 2.136 51 c HA 0.155 4.710 4.570 -0.025 0.000 0.381 51 c C -0.299 173.799 174.090 0.014 0.000 1.039 51 c CA -0.696 55.631 56.329 -0.003 0.000 1.491 51 c CB -2.428 40.084 42.510 0.004 0.000 1.663 51 c HN 0.452 8.692 8.230 0.016 0.000 0.470 52 D N 6.575 126.981 120.400 0.011 0.000 2.411 52 D HA -0.197 4.454 4.640 0.018 0.000 0.226 52 D C 0.629 176.940 176.300 0.018 0.000 0.988 52 D CA 1.558 55.568 54.000 0.016 0.000 0.938 52 D CB -0.077 40.732 40.800 0.014 0.000 0.883 52 D HN -0.087 8.245 8.370 0.007 0.042 0.525 53 L N -3.330 117.904 121.223 0.018 0.000 3.461 53 L HA -0.523 3.829 4.340 0.020 0.000 0.094 53 L C 0.222 177.087 176.870 -0.008 0.000 4.424 53 L CA 2.433 57.286 54.840 0.022 0.000 0.523 53 L CB -1.558 40.534 42.059 0.055 0.000 3.542 53 L HN -0.398 7.707 8.230 0.011 0.132 0.792 54 A N -0.850 121.968 122.820 -0.003 0.000 2.023 54 A HA -0.408 4.128 4.320 -0.025 -0.231 0.223 54 A C 2.253 179.825 177.584 -0.019 0.000 1.180 54 A CA 2.954 54.981 52.037 -0.017 0.000 0.659 54 A CB -0.660 18.331 19.000 -0.013 0.000 0.817 54 A HN -0.071 8.031 8.150 0.006 0.051 0.466 55 L N -2.040 119.190 121.223 0.011 0.000 1.943 55 L HA -0.454 3.896 4.340 0.016 0.000 0.215 55 L C 1.861 178.836 176.870 0.176 0.000 1.074 55 L CA 3.128 58.016 54.840 0.080 0.000 0.759 55 L CB -0.575 41.557 42.059 0.122 0.000 0.888 55 L HN -0.094 8.105 8.230 0.013 0.038 0.433 56 L N -3.523 117.753 121.223 0.088 0.000 2.081 56 L HA -0.406 3.972 4.340 0.063 0.000 0.212 56 L C 2.645 179.476 176.870 -0.065 0.000 1.080 56 L CA 2.021 56.837 54.840 -0.040 0.000 0.754 56 L CB -2.259 39.621 42.059 -0.298 0.000 0.893 56 L HN -0.307 7.932 8.230 0.015 0.000 0.433 57 E N -1.931 118.222 120.200 -0.077 0.000 2.058 57 E HA -0.382 3.905 4.350 -0.105 0.000 0.194 57 E C 2.746 179.311 176.600 -0.058 0.000 0.997 57 E CA 3.028 59.382 56.400 -0.078 0.000 0.801 57 E CB -0.183 29.480 29.700 -0.061 0.000 0.746 57 E HN 0.003 8.233 8.360 -0.064 0.091 0.450 58 T N -0.165 114.346 114.554 -0.071 0.000 3.118 58 T HA -0.170 4.116 4.350 -0.106 0.000 0.260 58 T C 1.039 175.626 174.700 -0.189 0.000 1.139 58 T CA 1.124 63.144 62.100 -0.134 0.000 1.085 58 T CB -0.061 68.701 68.868 -0.175 0.000 0.934 58 T HN -0.114 8.012 8.240 -0.060 0.078 0.518 59 Y N -2.139 118.111 120.300 -0.084 0.000 2.516 59 Y HA -0.124 4.412 4.550 -0.024 0.000 0.291 59 Y C 0.005 175.921 175.900 0.026 0.000 1.131 59 Y CA 1.849 59.925 58.100 -0.041 0.000 1.281 59 Y CB 0.075 38.480 38.460 -0.093 0.000 1.013 59 Y HN -0.627 7.511 8.280 0.082 0.192 0.554 60 c N -2.144 116.527 118.600 0.118 0.000 2.796 60 c HA -0.285 4.442 4.570 0.262 0.000 0.394 60 c C 0.012 174.041 174.090 -0.100 0.000 1.276 60 c CA 0.816 57.200 56.329 0.093 0.000 2.038 60 c CB -0.216 42.315 42.510 0.036 0.000 2.709 60 c HN -0.784 7.445 8.230 0.064 0.039 0.709 61 A N 4.985 127.681 122.820 -0.207 0.000 2.646 61 A HA 0.369 4.383 4.320 -0.509 0.000 0.312 61 A C -0.984 176.429 177.584 -0.286 0.000 1.245 61 A CA -0.865 50.868 52.037 -0.506 0.000 0.755 61 A CB 0.972 19.197 19.000 -1.292 0.000 1.132 61 A HN 0.388 8.400 8.150 -0.099 0.079 0.458 62 T N 3.061 117.507 114.554 -0.181 0.000 2.708 62 T HA -0.156 4.150 4.350 -0.074 0.000 0.266 62 T C -0.119 174.536 174.700 -0.074 0.000 1.037 62 T CA 2.879 64.921 62.100 -0.096 0.000 1.146 62 T CB -0.421 68.407 68.868 -0.066 0.000 0.865 62 T HN 0.103 8.239 8.240 -0.173 0.000 0.435 63 P HA 0.080 4.499 4.420 -0.002 0.000 0.241 63 P C -1.994 175.330 177.300 0.040 0.000 1.760 63 P CA -0.532 62.561 63.100 -0.012 0.000 1.081 63 P CB -1.922 29.779 31.700 0.001 0.000 1.975 64 A N 3.237 126.075 122.820 0.031 0.000 2.413 64 A HA 0.446 4.896 4.320 0.217 0.000 0.307 64 A C -1.159 176.460 177.584 0.058 0.000 1.087 64 A CA -1.786 50.310 52.037 0.098 0.000 0.750 64 A CB 3.114 22.143 19.000 0.050 0.000 1.296 64 A HN -0.059 8.041 8.150 0.000 0.050 0.423 65 K N 0.182 120.618 120.400 0.060 0.000 2.163 65 K HA -0.133 4.203 4.320 0.026 0.000 0.267 65 K C -0.274 176.335 176.600 0.015 0.000 1.098 65 K CA 0.474 56.778 56.287 0.028 0.000 1.062 65 K CB -1.413 31.099 32.500 0.019 0.000 1.033 65 K HN 0.275 8.572 8.250 0.079 0.000 0.396 66 S N 4.908 120.615 115.700 0.011 0.000 2.559 66 S HA -0.117 4.355 4.470 0.004 0.000 0.282 66 S C 0.117 174.719 174.600 0.003 0.000 1.336 66 S CA 1.242 59.445 58.200 0.005 0.000 1.037 66 S CB 0.664 63.867 63.200 0.005 0.000 0.853 66 S HN -0.021 8.297 8.310 0.013 0.000 0.523 67 E N 0.000 120.201 120.200 0.002 0.000 2.725 67 E HA 0.000 4.350 4.350 0.001 0.000 0.291 67 E CA 0.000 56.401 56.400 0.001 0.000 0.976 67 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 67 E HN 0.000 8.361 8.360 0.002 0.000 0.440