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 2yt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVTT AIIHRPHARE QLGFCVEDGI ICSLLRGGIA ERGGIRVGHR DATA SEQUENCE IIEINGQSVV ATPHARIIEL LTEAYGEVHI KTMPAATYRL LTGQ 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 S N -1.306 114.396 115.700 0.004 0.000 2.691 2 S HA 0.092 4.564 4.470 0.003 0.000 0.241 2 S C 0.560 175.163 174.600 0.004 0.000 1.077 2 S CA 0.280 58.483 58.200 0.004 0.000 0.900 2 S CB 0.941 64.144 63.200 0.003 0.000 0.805 2 S HN -0.043 8.270 8.310 0.004 0.000 0.529 3 S N 4.335 120.038 115.700 0.004 0.000 2.498 3 S HA 0.066 4.539 4.470 0.005 0.000 0.314 3 S C -0.243 174.360 174.600 0.005 0.000 1.141 3 S CA -0.225 57.977 58.200 0.005 0.000 1.087 3 S CB -0.191 63.012 63.200 0.005 0.000 1.178 3 S HN -0.318 7.994 8.310 0.005 0.000 0.533 4 G N 3.086 111.889 108.800 0.005 0.000 2.487 4 G HA2 0.273 4.236 3.960 0.006 0.000 0.314 4 G HA3 0.273 4.236 3.960 0.004 0.000 0.314 4 G C -1.059 173.845 174.900 0.006 0.000 1.267 4 G CA -0.292 44.811 45.100 0.005 0.000 0.937 4 G HN -0.190 8.103 8.290 0.005 0.000 0.481 5 S N 3.419 119.123 115.700 0.008 0.000 2.665 5 S HA 0.070 4.545 4.470 0.009 0.000 0.230 5 S C 0.144 174.751 174.600 0.011 0.000 1.326 5 S CA -1.371 56.835 58.200 0.009 0.000 1.055 5 S CB -0.043 63.164 63.200 0.011 0.000 1.178 5 S HN 0.304 8.619 8.310 0.008 0.000 0.489 6 S N 6.428 122.134 115.700 0.010 0.000 2.629 6 S HA -0.150 4.327 4.470 0.011 0.000 0.302 6 S C 0.239 174.848 174.600 0.016 0.000 1.244 6 S CA 1.071 59.279 58.200 0.012 0.000 1.098 6 S CB 0.177 63.383 63.200 0.011 0.000 0.858 6 S HN 0.378 8.693 8.310 0.009 0.000 0.502 7 G N 4.322 113.133 108.800 0.019 0.000 4.103 7 G HA2 0.031 4.004 3.960 0.023 0.000 0.123 7 G HA3 0.031 4.005 3.960 0.023 0.000 0.123 7 G C -1.274 173.640 174.900 0.024 0.000 1.189 7 G CA 0.359 45.472 45.100 0.023 0.000 1.111 7 G HN 0.288 8.589 8.290 0.017 0.000 0.399 8 V N 3.407 123.332 119.914 0.019 0.000 2.465 8 V HA 0.139 4.266 4.120 0.011 0.000 0.279 8 V C -0.193 175.909 176.094 0.014 0.000 1.045 8 V CA -0.686 61.621 62.300 0.011 0.000 0.938 8 V CB -0.247 31.572 31.823 -0.006 0.000 0.986 8 V HN 0.046 8.247 8.190 0.018 0.000 0.467 9 T N 10.189 124.763 114.554 0.033 0.000 2.794 9 T HA 0.123 4.476 4.350 0.004 0.000 0.296 9 T C -1.319 173.368 174.700 -0.020 0.000 0.949 9 T CA 0.448 62.557 62.100 0.016 0.000 1.101 9 T CB 0.774 69.664 68.868 0.036 0.000 0.905 9 T HN 0.160 8.435 8.240 0.059 0.000 0.516 10 T N 8.626 123.156 114.554 -0.039 0.000 2.812 10 T HA 0.372 4.685 4.350 -0.062 0.000 0.282 10 T C -1.407 173.238 174.700 -0.092 0.000 0.990 10 T CA -0.550 61.514 62.100 -0.059 0.000 0.960 10 T CB 1.578 70.422 68.868 -0.039 0.000 0.948 10 T HN 0.261 8.480 8.240 -0.035 0.000 0.438 11 A N 7.006 129.752 122.820 -0.124 0.000 2.354 11 A HA 0.473 4.790 4.320 -0.134 -0.078 0.321 11 A C -2.437 175.026 177.584 -0.202 0.000 1.125 11 A CA -2.105 49.839 52.037 -0.154 0.000 0.799 11 A CB 3.666 22.564 19.000 -0.171 0.000 1.293 11 A HN 0.496 8.573 8.150 -0.122 0.000 0.452 12 I N 0.224 120.660 120.570 -0.222 0.000 2.410 12 I HA 0.745 4.900 4.170 -0.351 -0.196 0.286 12 I C -1.189 174.760 176.117 -0.279 0.000 1.009 12 I CA -2.598 58.510 61.300 -0.322 0.000 1.111 12 I CB 1.443 39.196 38.000 -0.413 0.000 1.262 12 I HN -0.352 7.665 8.210 -0.173 0.088 0.443 13 I N 5.884 126.311 120.570 -0.239 0.000 2.396 13 I HA 0.135 4.266 4.170 -0.065 0.000 0.292 13 I C -1.438 174.567 176.117 -0.186 0.000 0.999 13 I CA -2.277 58.946 61.300 -0.128 0.000 1.310 13 I CB 1.522 39.514 38.000 -0.015 0.000 1.404 13 I HN 0.566 8.643 8.210 -0.222 0.000 0.496 14 H N 7.374 126.463 119.070 0.031 0.000 2.685 14 H HA 0.332 5.072 4.556 0.045 -0.157 0.286 14 H C -0.394 174.979 175.328 0.075 0.000 1.102 14 H CA -0.721 55.355 56.048 0.046 0.000 1.254 14 H CB -0.354 29.427 29.762 0.032 0.000 1.397 14 H HN 0.385 8.755 8.280 0.149 0.000 0.473 15 R N 5.449 126.051 120.500 0.170 0.000 2.666 15 R HA 0.467 4.913 4.340 0.176 0.000 0.275 15 R C -1.028 175.395 176.300 0.205 0.000 1.266 15 R CA -2.540 53.668 56.100 0.180 0.000 1.401 15 R CB -0.204 30.189 30.300 0.155 0.000 1.145 15 R HN 0.515 8.739 8.270 0.127 0.123 0.581 16 P HA -0.109 4.402 4.420 0.152 0.000 0.223 16 P C -0.957 176.464 177.300 0.201 0.000 1.151 16 P CA 0.939 64.142 63.100 0.171 0.000 0.787 16 P CB 0.248 32.031 31.700 0.139 0.000 0.788 17 H N -1.996 117.133 119.070 0.098 0.000 2.747 17 H HA 0.176 4.754 4.556 0.037 0.000 0.371 17 H C -0.832 174.579 175.328 0.140 0.000 1.161 17 H CA -0.796 55.297 56.048 0.075 0.000 1.167 17 H CB 2.948 32.740 29.762 0.049 0.000 1.732 17 H HN -0.504 7.902 8.280 0.264 0.033 0.544 18 A N 2.286 124.980 122.820 -0.210 0.000 1.997 18 A HA 0.041 4.617 4.320 0.426 0.000 0.212 18 A C 0.258 177.907 177.584 0.107 0.000 1.178 18 A CA 1.289 53.364 52.037 0.063 0.000 0.698 18 A CB 0.950 19.822 19.000 -0.214 0.000 0.842 18 A HN 0.420 8.093 8.150 -0.795 0.000 0.458 19 R N -1.433 119.120 120.500 0.088 0.000 2.541 19 R HA -0.075 4.337 4.340 0.119 0.000 0.245 19 R C -1.176 175.265 176.300 0.236 0.000 1.154 19 R CA -0.234 55.987 56.100 0.202 0.000 1.179 19 R CB -0.362 30.088 30.300 0.250 0.000 1.189 19 R HN -0.664 7.505 8.270 -0.168 0.000 0.526 20 E N -0.875 119.453 120.200 0.214 0.000 2.212 20 E HA 0.224 4.637 4.350 0.106 0.000 0.268 20 E C -0.248 176.396 176.600 0.073 0.000 0.902 20 E CA -1.352 55.131 56.400 0.138 0.000 0.779 20 E CB 1.563 31.358 29.700 0.159 0.000 1.172 20 E HN -0.302 8.054 8.360 0.213 0.132 0.409 21 Q N 4.029 123.847 119.800 0.030 0.000 2.841 21 Q HA -0.121 4.198 4.340 -0.035 0.000 0.198 21 Q C -0.336 175.636 176.000 -0.047 0.000 1.135 21 Q CA 1.017 56.807 55.803 -0.022 0.000 1.167 21 Q CB 0.265 28.983 28.738 -0.032 0.000 1.288 21 Q HN 0.470 8.759 8.270 0.032 0.000 0.670 22 L N -1.504 119.628 121.223 -0.152 0.000 2.467 22 L HA 0.031 4.330 4.340 -0.070 0.000 0.213 22 L C 0.960 177.735 176.870 -0.160 0.000 1.053 22 L CA 0.779 55.476 54.840 -0.239 0.000 0.847 22 L CB 0.367 42.002 42.059 -0.706 0.000 1.075 22 L HN 0.159 8.278 8.230 -0.184 0.000 0.479 23 G N -4.169 104.522 108.800 -0.183 0.000 2.490 23 G HA2 -0.318 3.623 3.960 -0.032 0.000 0.214 23 G HA3 -0.318 3.671 3.960 0.048 0.000 0.214 23 G C -0.660 174.230 174.900 -0.016 0.000 1.151 23 G CA 0.613 45.688 45.100 -0.041 0.000 0.684 23 G HN -0.094 8.060 8.290 -0.226 0.000 0.518 24 F N -0.047 119.904 119.950 0.002 0.000 2.410 24 F HA 0.471 5.123 4.527 0.001 -0.125 0.348 24 F C -0.808 174.997 175.800 0.009 0.000 1.106 24 F CA -2.236 55.764 58.000 0.001 0.000 1.163 24 F CB 0.525 39.520 39.000 -0.008 0.000 1.129 24 F HN -1.114 6.978 8.300 -0.211 0.082 0.516 25 C N 5.900 125.264 119.300 0.107 0.000 2.285 25 C HA 0.280 4.717 4.460 -0.037 0.000 0.335 25 C C -1.775 173.309 174.990 0.157 0.000 1.267 25 C CA -1.014 58.038 59.018 0.057 0.000 1.762 25 C CB 1.394 29.155 27.740 0.035 0.000 2.365 25 C HN 0.621 8.941 8.230 0.150 0.000 0.527 26 V N 8.602 128.622 119.914 0.176 0.000 2.472 26 V HA 0.072 4.311 4.120 0.198 0.000 0.290 26 V C -1.532 174.697 176.094 0.226 0.000 1.037 26 V CA -0.224 62.206 62.300 0.218 0.000 0.908 26 V CB 1.347 33.308 31.823 0.230 0.000 0.985 26 V HN 0.474 8.736 8.190 0.121 0.000 0.454 27 E N 6.919 127.224 120.200 0.175 0.000 2.255 27 E HA 0.184 4.575 4.350 0.068 0.000 0.256 27 E C -1.153 175.520 176.600 0.121 0.000 0.887 27 E CA -0.951 55.515 56.400 0.109 0.000 0.782 27 E CB 1.900 31.628 29.700 0.047 0.000 1.214 27 E HN 0.517 8.832 8.360 0.152 0.136 0.417 28 D N 5.046 125.529 120.400 0.138 0.000 2.837 28 D HA -0.329 4.392 4.640 0.134 0.000 0.230 28 D C -0.366 176.024 176.300 0.151 0.000 1.152 28 D CA 1.468 55.543 54.000 0.126 0.000 0.736 28 D CB -1.254 39.577 40.800 0.051 0.000 1.084 28 D HN 0.637 9.047 8.370 0.067 0.000 0.429 29 G N -6.645 102.279 108.800 0.206 0.000 2.136 29 G HA2 -0.443 3.563 3.960 0.076 0.000 0.242 29 G HA3 -0.443 3.564 3.960 0.077 0.000 0.242 29 G C -1.923 173.024 174.900 0.077 0.000 0.989 29 G CA 0.270 45.433 45.100 0.104 0.000 0.682 29 G HN 0.066 8.553 8.290 0.362 0.020 0.522 30 I N -0.901 119.728 120.570 0.099 0.000 2.500 30 I HA 0.236 4.442 4.170 0.060 0.000 0.286 30 I C -0.532 175.642 176.117 0.095 0.000 1.063 30 I CA -1.683 59.663 61.300 0.077 0.000 1.062 30 I CB 2.196 40.234 38.000 0.062 0.000 1.223 30 I HN -0.585 7.529 8.210 0.132 0.175 0.435 31 I N 6.256 126.882 120.570 0.093 0.000 2.710 31 I HA -0.122 4.325 4.170 0.150 -0.187 0.286 31 I C -0.166 176.005 176.117 0.089 0.000 1.181 31 I CA 2.101 63.468 61.300 0.111 0.000 1.430 31 I CB -0.012 38.040 38.000 0.088 0.000 1.367 31 I HN 0.113 8.367 8.210 0.075 0.000 0.577 32 C N 7.485 126.839 119.300 0.090 0.000 2.403 32 C HA 0.157 4.652 4.460 0.059 0.000 0.380 32 C C -0.965 174.061 174.990 0.059 0.000 1.490 32 C CA -0.503 58.554 59.018 0.065 0.000 2.457 32 C CB 1.719 29.492 27.740 0.054 0.000 2.341 32 C HN 0.529 8.824 8.230 0.109 0.000 0.626 33 S N 0.206 115.945 115.700 0.065 0.000 2.621 33 S HA 0.131 4.629 4.470 0.046 0.000 0.302 33 S C -1.981 172.666 174.600 0.079 0.000 1.093 33 S CA -0.892 57.342 58.200 0.056 0.000 1.017 33 S CB 2.187 65.410 63.200 0.039 0.000 1.077 33 S HN -0.505 7.849 8.310 0.073 0.000 0.517 34 L N 2.433 123.695 121.223 0.066 0.000 2.410 34 L HA 0.193 4.611 4.340 0.130 0.000 0.270 34 L C -1.260 175.645 176.870 0.059 0.000 0.983 34 L CA -1.311 53.580 54.840 0.086 0.000 0.822 34 L CB 3.669 45.771 42.059 0.072 0.000 1.285 34 L HN 0.245 8.504 8.230 0.048 0.000 0.409 35 L N 4.933 126.193 121.223 0.063 0.000 2.477 35 L HA -0.022 4.334 4.340 0.027 0.000 0.272 35 L C -0.978 175.915 176.870 0.037 0.000 1.157 35 L CA 0.254 55.117 54.840 0.039 0.000 0.889 35 L CB 0.879 42.956 42.059 0.030 0.000 1.158 35 L HN 0.172 8.329 8.230 0.087 0.125 0.473 36 R N 6.129 126.644 120.500 0.025 0.000 2.449 36 R HA -0.289 4.064 4.340 0.021 0.000 0.296 36 R C 0.858 177.170 176.300 0.019 0.000 1.047 36 R CA 0.781 56.893 56.100 0.020 0.000 1.018 36 R CB 0.106 30.414 30.300 0.014 0.000 0.962 36 R HN 0.273 8.556 8.270 0.021 0.000 0.428 37 G N 6.107 114.919 108.800 0.019 0.000 2.289 37 G HA2 -0.380 3.589 3.960 0.015 0.000 0.280 37 G HA3 -0.380 3.588 3.960 0.013 0.000 0.280 37 G C -1.342 173.572 174.900 0.024 0.000 1.089 37 G CA -0.076 45.035 45.100 0.017 0.000 0.939 37 G HN 0.332 8.809 8.290 0.019 -0.176 0.499 38 G N -1.297 107.524 108.800 0.036 0.000 3.211 38 G HA2 0.528 4.512 3.960 0.040 0.000 0.167 38 G HA3 0.528 4.522 3.960 0.058 0.000 0.167 38 G C -0.849 174.088 174.900 0.063 0.000 1.212 38 G CA -0.681 44.448 45.100 0.049 0.000 0.928 38 G HN -0.700 7.613 8.290 0.037 0.000 0.607 39 I N 1.492 122.118 120.570 0.093 0.000 2.512 39 I HA 0.001 4.226 4.170 0.093 0.000 0.247 39 I C 1.571 177.749 176.117 0.102 0.000 1.094 39 I CA 2.411 63.776 61.300 0.109 0.000 1.427 39 I CB 0.660 38.744 38.000 0.141 0.000 1.149 39 I HN 0.151 8.424 8.210 0.104 0.000 0.438 40 A N 0.094 123.007 122.820 0.155 0.000 1.882 40 A HA -0.586 3.734 4.320 0.001 0.000 0.220 40 A C 1.492 179.081 177.584 0.007 0.000 1.253 40 A CA 3.735 55.824 52.037 0.087 0.000 0.664 40 A CB -1.434 17.689 19.000 0.205 0.000 0.838 40 A HN -0.096 8.189 8.150 0.226 0.000 0.460 41 E N -2.097 118.120 120.200 0.028 0.000 2.097 41 E HA -0.407 3.931 4.350 -0.019 0.000 0.196 41 E C 2.371 178.968 176.600 -0.004 0.000 1.000 41 E CA 2.707 59.108 56.400 0.002 0.000 0.804 41 E CB -0.185 29.522 29.700 0.013 0.000 0.740 41 E HN 0.408 8.803 8.360 0.059 0.000 0.454 42 R N -2.617 117.894 120.500 0.018 0.000 2.070 42 R HA -0.251 4.097 4.340 0.014 0.000 0.233 42 R C 2.309 178.619 176.300 0.016 0.000 1.137 42 R CA 1.972 58.087 56.100 0.025 0.000 0.945 42 R CB -0.014 30.318 30.300 0.052 0.000 0.845 42 R HN -0.228 7.961 8.270 0.034 0.102 0.430 43 G N -5.000 103.804 108.800 0.007 0.000 2.446 43 G HA2 -0.126 3.903 3.960 -0.022 0.000 0.217 43 G HA3 -0.126 3.827 3.960 -0.075 -0.038 0.217 43 G C 0.111 174.964 174.900 -0.079 0.000 1.168 43 G CA 0.955 46.029 45.100 -0.043 0.000 0.771 43 G HN 0.105 8.300 8.290 0.021 0.108 0.551 44 G N -2.016 106.728 108.800 -0.094 0.000 2.321 44 G HA2 -0.163 3.743 3.960 -0.091 0.000 0.219 44 G HA3 -0.163 3.732 3.960 -0.109 0.000 0.219 44 G C -0.918 173.888 174.900 -0.157 0.000 1.057 44 G CA -0.475 44.559 45.100 -0.111 0.000 0.849 44 G HN 0.059 8.296 8.290 -0.088 0.000 0.520 45 I N 1.962 122.431 120.570 -0.167 0.000 2.395 45 I HA 0.039 4.062 4.170 -0.244 0.000 0.289 45 I C -1.159 174.859 176.117 -0.165 0.000 1.023 45 I CA -1.152 60.021 61.300 -0.212 0.000 1.350 45 I CB -0.258 37.569 38.000 -0.289 0.000 1.409 45 I HN -0.128 7.895 8.210 -0.134 0.107 0.507 46 R N 6.039 126.413 120.500 -0.210 0.000 2.514 46 R HA 0.319 4.589 4.340 -0.117 0.000 0.296 46 R C -1.079 175.146 176.300 -0.125 0.000 1.012 46 R CA -1.838 54.147 56.100 -0.192 0.000 0.897 46 R CB 2.765 32.875 30.300 -0.317 0.000 1.184 46 R HN 0.405 8.526 8.270 -0.248 0.000 0.440 47 V N 1.600 121.494 119.914 -0.033 0.000 3.061 47 V HA -0.442 3.702 4.120 0.040 0.000 0.306 47 V C 0.691 176.828 176.094 0.071 0.000 1.118 47 V CA 1.369 63.686 62.300 0.028 0.000 1.231 47 V CB -0.232 31.613 31.823 0.037 0.000 0.956 47 V HN 0.414 8.587 8.190 -0.028 0.000 0.499 48 G N 3.955 112.814 108.800 0.098 0.000 2.317 48 G HA2 -0.399 3.611 3.960 0.084 0.000 0.227 48 G HA3 -0.399 3.649 3.960 0.147 0.000 0.227 48 G C -0.880 174.118 174.900 0.163 0.000 1.042 48 G CA 0.129 45.305 45.100 0.126 0.000 0.623 48 G HN 0.378 8.717 8.290 0.081 0.000 0.509 49 H N 3.359 122.420 119.070 -0.014 0.000 2.582 49 H HA -0.023 4.518 4.556 -0.024 0.000 0.345 49 H C -1.822 173.485 175.328 -0.035 0.000 1.104 49 H CA -0.020 56.010 56.048 -0.031 0.000 1.390 49 H CB 1.313 31.044 29.762 -0.051 0.000 1.461 49 H HN -0.702 7.649 8.280 0.281 0.098 0.551 50 R N 2.240 122.748 120.500 0.013 0.000 2.536 50 R HA 0.287 4.724 4.340 0.018 -0.086 0.279 50 R C -1.073 175.190 176.300 -0.060 0.000 1.001 50 R CA -1.235 54.857 56.100 -0.014 0.000 1.027 50 R CB 2.164 32.449 30.300 -0.025 0.000 1.096 50 R HN 0.703 8.839 8.270 -0.062 0.097 0.502 51 I N 2.199 122.739 120.570 -0.051 0.000 2.395 51 I HA 0.070 4.320 4.170 -0.096 -0.137 0.289 51 I C 0.258 176.303 176.117 -0.120 0.000 1.023 51 I CA -0.556 60.695 61.300 -0.080 0.000 1.350 51 I CB -0.475 37.495 38.000 -0.050 0.000 1.409 51 I HN 0.509 8.708 8.210 -0.017 0.000 0.507 52 I N -0.408 120.058 120.570 -0.173 0.000 4.456 52 I HA 0.414 4.497 4.170 -0.144 0.000 0.329 52 I C -0.763 175.291 176.117 -0.105 0.000 1.313 52 I CA -0.666 60.512 61.300 -0.204 0.000 1.205 52 I CB 2.640 40.347 38.000 -0.489 0.000 1.179 52 I HN -0.135 7.977 8.210 -0.163 0.000 0.419 53 E N -0.386 119.761 120.200 -0.089 0.000 2.380 53 E HA 0.620 5.144 4.350 -0.040 -0.198 0.281 53 E C -2.307 174.263 176.600 -0.049 0.000 0.999 53 E CA -0.612 55.756 56.400 -0.054 0.000 0.800 53 E CB 4.584 34.258 29.700 -0.044 0.000 1.228 53 E HN -0.813 7.485 8.360 -0.103 0.000 0.436 54 I N -2.171 118.376 120.570 -0.038 0.000 2.752 54 I HA 0.714 5.011 4.170 -0.029 -0.145 0.295 54 I C -0.624 175.474 176.117 -0.031 0.000 1.219 54 I CA -1.571 59.709 61.300 -0.033 0.000 1.030 54 I CB 3.371 41.348 38.000 -0.039 0.000 1.259 54 I HN 0.525 8.603 8.210 -0.034 0.111 0.423 55 N N 5.547 124.235 118.700 -0.021 0.000 2.686 55 N HA -0.442 4.255 4.740 -0.073 0.000 0.249 55 N C 0.062 175.524 175.510 -0.080 0.000 1.082 55 N CA 1.668 54.684 53.050 -0.056 0.000 0.725 55 N CB -0.679 37.778 38.487 -0.050 0.000 1.009 55 N HN 1.060 9.339 8.380 0.007 0.104 0.545 56 G N -5.503 103.260 108.800 -0.062 0.000 2.212 56 G HA2 -0.497 3.615 3.960 -0.045 0.000 0.255 56 G HA3 -0.497 3.417 3.960 -0.076 0.000 0.255 56 G C -1.362 173.515 174.900 -0.039 0.000 1.062 56 G CA 0.105 45.171 45.100 -0.057 0.000 0.815 56 G HN 0.376 8.604 8.290 -0.041 0.037 0.497 57 Q N -1.198 118.583 119.800 -0.031 0.000 2.269 57 Q HA 0.164 4.493 4.340 -0.019 0.000 0.263 57 Q C -0.905 175.085 176.000 -0.018 0.000 0.983 57 Q CA -1.623 54.166 55.803 -0.023 0.000 0.777 57 Q CB 3.573 32.296 28.738 -0.025 0.000 1.273 57 Q HN -0.302 7.925 8.270 -0.032 0.024 0.440 58 S N 6.931 122.627 115.700 -0.007 0.000 2.509 58 S HA -0.096 4.520 4.470 -0.003 -0.148 0.287 58 S C 0.175 174.776 174.600 0.002 0.000 1.248 58 S CA 1.042 59.244 58.200 0.002 0.000 1.089 58 S CB 0.112 63.323 63.200 0.018 0.000 0.900 58 S HN 0.535 8.842 8.310 -0.005 0.000 0.496 59 V N 0.784 120.695 119.914 -0.004 0.000 3.253 59 V HA 0.398 4.520 4.120 0.003 0.000 0.320 59 V C 1.142 177.243 176.094 0.012 0.000 1.442 59 V CA -1.281 61.018 62.300 -0.002 0.000 1.097 59 V CB 0.006 31.817 31.823 -0.019 0.000 1.008 59 V HN 0.210 8.281 8.190 -0.015 0.110 0.463 60 V N 3.940 123.872 119.914 0.030 0.000 2.392 60 V HA -0.392 3.754 4.120 0.044 0.000 0.249 60 V C -0.669 175.471 176.094 0.077 0.000 1.059 60 V CA 3.161 65.504 62.300 0.072 0.000 1.051 60 V CB -0.252 31.675 31.823 0.173 0.000 0.658 60 V HN -0.774 7.370 8.190 0.029 0.064 0.455 61 A N -5.628 117.226 122.820 0.058 0.000 2.535 61 A HA 0.190 4.541 4.320 0.052 0.000 0.273 61 A C -0.846 176.759 177.584 0.035 0.000 1.267 61 A CA -0.835 51.230 52.037 0.047 0.000 0.940 61 A CB -0.096 18.928 19.000 0.041 0.000 1.101 61 A HN -0.025 8.140 8.150 0.051 0.016 0.521 62 T N 3.578 118.151 114.554 0.031 0.000 2.837 62 T HA 0.250 4.614 4.350 0.023 0.000 0.285 62 T C -2.462 172.259 174.700 0.034 0.000 0.984 62 T CA -1.712 60.403 62.100 0.024 0.000 1.049 62 T CB 0.806 69.680 68.868 0.010 0.000 0.947 62 T HN -0.603 7.441 8.240 0.031 0.215 0.472 63 P HA 0.106 4.570 4.420 0.074 0.000 0.271 63 P C 0.686 178.041 177.300 0.091 0.000 1.220 63 P CA -0.613 62.527 63.100 0.066 0.000 0.768 63 P CB 1.482 33.216 31.700 0.056 0.000 0.848 64 H N 7.132 126.211 119.070 0.015 0.000 2.297 64 H HA -0.608 3.959 4.556 0.019 0.000 0.289 64 H C 1.327 176.662 175.328 0.012 0.000 1.105 64 H CA 4.722 60.780 56.048 0.016 0.000 1.219 64 H CB 0.217 29.989 29.762 0.017 0.000 1.351 64 H HN 0.590 8.987 8.280 0.196 0.000 0.481 65 A N -1.577 121.407 122.820 0.274 0.000 1.906 65 A HA -0.488 3.998 4.320 0.276 0.000 0.222 65 A C 2.053 179.664 177.584 0.045 0.000 1.282 65 A CA 3.212 55.356 52.037 0.177 0.000 0.675 65 A CB -0.860 18.205 19.000 0.108 0.000 0.838 65 A HN 0.205 8.525 8.150 0.275 -0.005 0.469 66 R N -1.018 119.494 120.500 0.020 0.000 2.070 66 R HA -0.241 4.251 4.340 -0.004 -0.154 0.233 66 R C 2.463 178.732 176.300 -0.051 0.000 1.137 66 R CA 1.974 58.068 56.100 -0.009 0.000 0.945 66 R CB -0.562 29.738 30.300 -0.000 0.000 0.845 66 R HN -0.565 7.729 8.270 0.040 0.000 0.430 67 I N 0.019 120.540 120.570 -0.081 0.000 2.181 67 I HA -0.598 3.524 4.170 -0.079 0.000 0.247 67 I C 2.097 178.121 176.117 -0.155 0.000 1.081 67 I CA 4.119 65.346 61.300 -0.122 0.000 1.340 67 I CB -0.516 37.385 38.000 -0.164 0.000 1.036 67 I HN -0.474 7.702 8.210 -0.057 0.000 0.417 68 I N -1.922 118.516 120.570 -0.220 0.000 2.179 68 I HA -0.493 3.571 4.170 -0.178 0.000 0.242 68 I C 2.328 178.391 176.117 -0.089 0.000 1.088 68 I CA 3.202 64.400 61.300 -0.170 0.000 1.357 68 I CB -1.645 36.274 38.000 -0.136 0.000 1.051 68 I HN 0.240 8.282 8.210 -0.261 0.011 0.409 69 E N -0.052 120.113 120.200 -0.059 0.000 2.118 69 E HA -0.314 4.018 4.350 -0.029 0.000 0.195 69 E C 2.890 179.461 176.600 -0.048 0.000 0.992 69 E CA 3.159 59.537 56.400 -0.036 0.000 0.804 69 E CB -0.414 29.277 29.700 -0.016 0.000 0.741 69 E HN -0.666 7.583 8.360 -0.055 0.079 0.458 70 L N -0.361 120.829 121.223 -0.056 0.000 1.982 70 L HA -0.342 3.971 4.340 -0.045 0.000 0.206 70 L C 1.934 178.754 176.870 -0.084 0.000 1.078 70 L CA 3.143 57.949 54.840 -0.057 0.000 0.749 70 L CB -0.054 41.976 42.059 -0.049 0.000 0.894 70 L HN -0.021 8.070 8.230 -0.059 0.103 0.436 71 L N -3.188 117.987 121.223 -0.080 0.000 2.064 71 L HA -0.414 3.885 4.340 -0.069 0.000 0.216 71 L C 1.752 178.519 176.870 -0.172 0.000 1.077 71 L CA 2.801 57.592 54.840 -0.082 0.000 0.766 71 L CB -0.068 41.980 42.059 -0.019 0.000 0.890 71 L HN -0.275 7.912 8.230 -0.072 0.000 0.435 72 T N -3.023 111.423 114.554 -0.179 0.000 2.684 72 T HA -0.309 3.847 4.350 -0.323 0.000 0.267 72 T C 0.864 175.263 174.700 -0.501 0.000 1.036 72 T CA 3.149 65.082 62.100 -0.278 0.000 1.148 72 T CB 0.286 69.077 68.868 -0.127 0.000 0.863 72 T HN -0.473 7.686 8.240 -0.124 0.006 0.436 73 E N -0.762 119.296 120.200 -0.236 0.000 2.209 73 E HA -0.285 4.118 4.350 0.087 0.000 0.196 73 E C -0.201 176.283 176.600 -0.192 0.000 0.993 73 E CA 2.034 58.373 56.400 -0.100 0.000 0.819 73 E CB 0.036 29.733 29.700 -0.005 0.000 0.745 73 E HN -0.582 7.617 8.360 -0.143 0.075 0.477 74 A N -0.865 121.783 122.820 -0.286 0.000 2.350 74 A HA 0.028 4.327 4.320 -0.036 0.000 0.293 74 A C -1.900 175.487 177.584 -0.328 0.000 1.231 74 A CA -0.200 51.729 52.037 -0.180 0.000 0.883 74 A CB -0.093 18.848 19.000 -0.098 0.000 1.133 74 A HN -0.643 7.209 8.150 -0.267 0.138 0.533 75 Y N 2.140 122.451 120.300 0.018 0.000 2.602 75 Y HA -0.109 4.460 4.550 0.032 0.000 0.330 75 Y C 0.933 176.855 175.900 0.035 0.000 1.114 75 Y CA -0.043 58.072 58.100 0.024 0.000 1.182 75 Y CB 3.113 41.577 38.460 0.007 0.000 1.305 75 Y HN -0.156 8.253 8.280 0.214 0.000 0.502 76 G N 0.465 109.398 108.800 0.223 0.000 2.601 76 G HA2 -0.504 3.572 3.960 0.171 0.000 0.306 76 G HA3 -0.504 3.544 3.960 0.148 0.000 0.306 76 G C -0.581 174.372 174.900 0.087 0.000 1.172 76 G CA 0.679 45.873 45.100 0.156 0.000 0.966 76 G HN 0.453 8.822 8.290 0.272 0.084 0.542 77 E N 6.246 126.491 120.200 0.074 0.000 1.932 77 E HA 0.159 4.422 4.350 -0.145 0.000 0.275 77 E C -0.802 175.863 176.600 0.110 0.000 1.159 77 E CA -0.544 55.868 56.400 0.020 0.000 0.905 77 E CB -0.184 29.576 29.700 0.099 0.000 1.059 77 E HN 0.049 8.469 8.360 0.101 0.000 0.400 78 V N 6.857 126.783 119.914 0.019 0.000 2.370 78 V HA 0.172 4.372 4.120 0.133 0.000 0.279 78 V C -1.496 174.631 176.094 0.055 0.000 1.029 78 V CA -0.971 61.372 62.300 0.072 0.000 0.870 78 V CB 1.908 33.732 31.823 0.001 0.000 0.984 78 V HN 0.482 8.615 8.190 -0.094 0.000 0.451 79 H N 8.128 127.143 119.070 -0.091 0.000 2.641 79 H HA 0.344 4.971 4.556 -0.107 -0.135 0.295 79 H C -0.825 174.444 175.328 -0.097 0.000 1.070 79 H CA -1.292 54.700 56.048 -0.093 0.000 1.257 79 H CB 0.316 30.036 29.762 -0.070 0.000 1.393 79 H HN 0.596 9.057 8.280 0.302 0.000 0.464 80 I N 6.137 126.679 120.570 -0.047 0.000 2.328 80 I HA 0.174 4.306 4.170 -0.063 0.000 0.287 80 I C -1.838 174.224 176.117 -0.092 0.000 1.012 80 I CA -0.752 60.493 61.300 -0.093 0.000 1.195 80 I CB 1.400 39.285 38.000 -0.193 0.000 1.350 80 I HN 0.320 8.468 8.210 -0.103 0.000 0.464 81 K N 9.478 129.837 120.400 -0.068 0.000 2.273 81 K HA 0.357 4.641 4.320 -0.060 0.000 0.287 81 K C -0.814 175.735 176.600 -0.086 0.000 1.089 81 K CA -0.636 55.610 56.287 -0.067 0.000 0.909 81 K CB 0.908 33.374 32.500 -0.057 0.000 1.123 81 K HN 0.278 8.494 8.250 -0.058 0.000 0.473 82 T N 3.283 117.799 114.554 -0.065 0.000 2.907 82 T HA 0.510 4.944 4.350 -0.055 -0.117 0.284 82 T C -1.168 173.540 174.700 0.013 0.000 1.004 82 T CA -1.309 60.778 62.100 -0.022 0.000 1.063 82 T CB 2.027 70.901 68.868 0.012 0.000 0.992 82 T HN 0.211 8.416 8.240 -0.060 0.000 0.483 83 M N -0.869 118.707 119.600 -0.040 0.000 2.365 83 M HA 0.536 4.965 4.480 -0.086 0.000 0.288 83 M C -2.970 173.160 176.300 -0.283 0.000 1.152 83 M CA -2.023 53.184 55.300 -0.156 0.000 0.948 83 M CB 4.720 37.150 32.600 -0.283 0.000 1.729 83 M HN 0.778 9.042 8.290 -0.043 0.000 0.487 84 P HA 0.271 4.382 4.420 -0.514 0.000 0.269 84 P C -0.161 177.057 177.300 -0.137 0.000 1.252 84 P CA 0.014 62.858 63.100 -0.427 0.000 0.780 84 P CB 0.572 32.014 31.700 -0.431 0.000 0.829 85 A N 6.721 129.495 122.820 -0.075 0.000 1.940 85 A HA -0.507 3.868 4.320 0.093 0.000 0.221 85 A C 1.004 178.614 177.584 0.042 0.000 1.190 85 A CA 3.582 55.636 52.037 0.028 0.000 0.647 85 A CB -0.715 18.298 19.000 0.023 0.000 0.821 85 A HN 0.548 8.636 8.150 -0.103 0.000 0.457 86 A N -2.319 120.498 122.820 -0.005 0.000 1.849 86 A HA -0.392 3.931 4.320 0.005 0.000 0.217 86 A C 1.769 179.361 177.584 0.013 0.000 1.202 86 A CA 3.521 55.558 52.037 -0.001 0.000 0.629 86 A CB -1.028 17.962 19.000 -0.018 0.000 0.834 86 A HN 0.306 8.422 8.150 -0.037 0.012 0.447 87 T N 2.270 116.828 114.554 0.006 0.000 2.607 87 T HA -0.409 3.949 4.350 0.013 0.000 0.267 87 T C 1.691 176.438 174.700 0.079 0.000 1.049 87 T CA 4.804 66.920 62.100 0.027 0.000 1.162 87 T CB -0.442 68.434 68.868 0.013 0.000 0.863 87 T HN -0.634 7.590 8.240 -0.026 0.000 0.424 88 Y N 2.478 122.748 120.300 -0.051 0.000 2.002 88 Y HA -0.490 4.041 4.550 -0.031 0.000 0.268 88 Y C 1.691 177.575 175.900 -0.027 0.000 1.177 88 Y CA 3.020 61.098 58.100 -0.037 0.000 1.111 88 Y CB -0.350 38.087 38.460 -0.039 0.000 0.952 88 Y HN -0.186 8.198 8.280 0.174 0.000 0.491 89 R N -3.056 117.451 120.500 0.012 0.000 2.097 89 R HA -0.426 3.825 4.340 -0.149 0.000 0.236 89 R C 2.125 178.375 176.300 -0.082 0.000 1.135 89 R CA 2.837 58.894 56.100 -0.072 0.000 0.934 89 R CB -0.491 29.803 30.300 -0.010 0.000 0.846 89 R HN -0.206 8.140 8.270 0.126 0.000 0.431 90 L N -3.354 117.846 121.223 -0.039 0.000 2.081 90 L HA -0.285 4.034 4.340 -0.035 0.000 0.212 90 L C 2.969 179.808 176.870 -0.051 0.000 1.080 90 L CA 2.539 57.358 54.840 -0.035 0.000 0.754 90 L CB -0.025 42.025 42.059 -0.016 0.000 0.893 90 L HN -0.208 8.014 8.230 -0.013 0.000 0.433 91 L N -2.069 119.116 121.223 -0.063 0.000 2.005 91 L HA -0.281 4.033 4.340 -0.044 0.000 0.207 91 L C 2.012 178.812 176.870 -0.117 0.000 1.072 91 L CA 2.960 57.757 54.840 -0.072 0.000 0.744 91 L CB 0.070 42.098 42.059 -0.050 0.000 0.895 91 L HN 0.267 8.257 8.230 -0.051 0.209 0.433 92 T N -2.969 111.463 114.554 -0.203 0.000 3.278 92 T HA -0.051 4.205 4.350 -0.157 0.000 0.251 92 T C 0.514 175.132 174.700 -0.138 0.000 1.039 92 T CA 0.026 62.002 62.100 -0.205 0.000 0.935 92 T CB -0.719 67.943 68.868 -0.344 0.000 1.034 92 T HN -0.087 7.994 8.240 -0.264 0.000 0.575 93 G N 1.858 110.599 108.800 -0.099 0.000 2.441 93 G HA2 -0.089 3.829 3.960 -0.069 0.000 0.212 93 G HA3 -0.089 3.837 3.960 -0.057 0.000 0.212 93 G C -0.549 174.320 174.900 -0.051 0.000 1.164 93 G CA 0.016 45.076 45.100 -0.068 0.000 0.811 93 G HN -0.457 7.567 8.290 -0.095 0.210 0.535 94 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 94 Q HA 0.000 4.322 4.340 -0.029 0.000 0.214 94 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 94 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 94 Q HN 0.000 8.239 8.270 -0.051 0.000 0.481