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 1mp1_1_A DATA FIRST_RESID 24 DATA SEQUENCE SHMQLKFAEC LEKKVDMSKV NLEVIKPWIT KRVTEILGFE DDVVIEFIFN DATA SEQUENCE QLEVKNPDSK MMQINLTGFL NGKNAREFMG ELWPLLLSAQ ENIAGIPSAF DATA SEQUENCE LELKKEEIKQ R 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 24 S HA 0.000 4.420 4.470 -0.083 0.000 0.327 24 S C 0.000 174.691 174.600 0.151 0.000 1.055 24 S CA 0.000 58.208 58.200 0.014 0.000 1.107 24 S CB 0.000 63.212 63.200 0.021 0.000 0.593 25 H N 5.583 124.679 119.070 0.044 0.000 2.317 25 H HA -0.041 4.561 4.556 0.077 0.000 0.304 25 H C -0.439 174.916 175.328 0.045 0.000 1.067 25 H CA 1.018 57.108 56.048 0.070 0.000 1.352 25 H CB 0.746 30.583 29.762 0.125 0.000 1.398 25 H HN 0.674 8.940 8.280 -0.023 0.000 0.510 26 M N -2.074 117.618 119.600 0.154 0.000 2.224 26 M HA 0.305 4.832 4.480 0.079 0.000 0.281 26 M C -2.206 174.119 176.300 0.041 0.000 1.025 26 M CA -1.068 54.283 55.300 0.085 0.000 0.954 26 M CB 0.391 33.043 32.600 0.087 0.000 1.639 26 M HN -0.354 8.006 8.290 0.116 0.000 0.461 27 Q N 3.378 123.196 119.800 0.030 0.000 2.259 27 Q HA 0.106 4.462 4.340 0.027 0.000 0.246 27 Q C -1.381 174.609 176.000 -0.016 0.000 0.920 27 Q CA -0.102 55.709 55.803 0.015 0.000 0.895 27 Q CB 0.671 29.417 28.738 0.014 0.000 1.220 27 Q HN -0.107 8.182 8.270 0.033 0.000 0.439 28 L N -3.063 118.131 121.223 -0.048 0.000 2.947 28 L HA 0.291 4.565 4.340 -0.110 0.000 0.272 28 L C -1.745 174.943 176.870 -0.304 0.000 1.071 28 L CA -1.581 53.191 54.840 -0.115 0.000 0.987 28 L CB 1.622 43.644 42.059 -0.062 0.000 1.577 28 L HN 0.030 8.246 8.230 -0.023 0.000 0.373 29 K N 1.093 121.283 120.400 -0.350 0.000 2.123 29 K HA 0.124 3.739 4.320 -1.175 0.000 0.259 29 K C -0.943 175.368 176.600 -0.482 0.000 0.960 29 K CA -0.237 55.663 56.287 -0.645 0.000 0.872 29 K CB 1.247 33.513 32.500 -0.390 0.000 1.079 29 K HN -0.128 7.992 8.250 -0.216 0.000 0.440 30 F N -0.747 119.172 119.950 -0.051 0.000 2.732 30 F HA 0.500 5.154 4.527 -0.054 -0.160 0.394 30 F C -0.989 174.779 175.800 -0.053 0.000 1.194 30 F CA -2.300 55.661 58.000 -0.065 0.000 1.127 30 F CB 0.933 39.870 39.000 -0.106 0.000 1.470 30 F HN -0.126 7.218 8.300 -1.594 0.000 0.505 31 A N -0.826 122.121 122.820 0.212 0.000 2.450 31 A HA 0.177 4.548 4.320 0.086 0.000 0.281 31 A C -1.244 176.409 177.584 0.115 0.000 1.372 31 A CA -0.424 51.679 52.037 0.110 0.000 0.886 31 A CB 1.335 20.372 19.000 0.063 0.000 1.462 31 A HN 0.083 8.408 8.150 0.191 -0.060 0.514 32 E N -2.961 117.280 120.200 0.068 0.000 2.290 32 E HA 0.213 4.606 4.350 0.072 0.000 0.199 32 E C 2.126 178.754 176.600 0.047 0.000 0.912 32 E CA 1.629 58.065 56.400 0.059 0.000 0.924 32 E CB 0.601 30.334 29.700 0.055 0.000 0.901 32 E HN 0.367 8.762 8.360 0.059 0.000 0.487 33 C N 0.529 119.866 119.300 0.061 0.000 2.409 33 C HA -0.239 4.287 4.460 0.111 0.000 0.284 33 C C 1.125 176.215 174.990 0.166 0.000 1.354 33 C CA 2.014 61.100 59.018 0.113 0.000 1.787 33 C CB -1.352 26.459 27.740 0.119 0.000 1.900 33 C HN 0.207 8.472 8.230 0.058 0.000 0.520 34 L N -0.859 120.325 121.223 -0.065 0.000 2.456 34 L HA -0.239 3.402 4.340 -1.165 0.000 0.224 34 L C 0.583 177.336 176.870 -0.194 0.000 1.148 34 L CA 1.351 55.874 54.840 -0.529 0.000 0.825 34 L CB -1.090 40.601 42.059 -0.613 0.000 0.937 34 L HN -0.411 7.738 8.230 -0.061 0.044 0.450 35 E N -2.994 117.229 120.200 0.039 0.000 2.368 35 E HA 0.012 4.396 4.350 0.057 0.000 0.188 35 E C 0.386 177.104 176.600 0.197 0.000 1.061 35 E CA 0.317 56.772 56.400 0.092 0.000 0.933 35 E CB -0.713 29.008 29.700 0.035 0.000 1.091 35 E HN 0.503 8.686 8.360 0.044 0.203 0.458 36 K N -1.895 118.731 120.400 0.376 0.000 2.426 36 K HA -0.013 4.380 4.320 0.121 0.000 0.193 36 K C -0.646 176.038 176.600 0.139 0.000 1.028 36 K CA -0.128 56.291 56.287 0.219 0.000 1.047 36 K CB 0.309 32.904 32.500 0.160 0.000 0.821 36 K HN -0.516 7.948 8.250 0.629 0.163 0.513 37 K N -3.025 117.589 120.400 0.357 0.000 0.920 37 K HA -0.432 4.181 4.320 0.488 0.000 0.792 37 K C -1.849 174.563 176.600 -0.315 0.000 1.965 37 K CA 1.353 57.741 56.287 0.168 0.000 1.409 37 K CB -0.070 32.479 32.500 0.082 0.000 2.594 37 K HN -0.705 7.914 8.250 0.698 0.050 0.329 38 V N -5.794 113.921 119.914 -0.331 0.000 3.076 38 V HA 0.227 4.091 4.120 -0.428 0.000 0.311 38 V C -2.384 173.571 176.094 -0.231 0.000 1.461 38 V CA -1.933 60.096 62.300 -0.452 0.000 1.029 38 V CB 3.076 34.408 31.823 -0.818 0.000 1.061 38 V HN 0.035 8.140 8.190 -0.142 0.000 0.474 39 D N 0.078 120.349 120.400 -0.216 0.000 2.362 39 D HA 0.270 5.062 4.640 -0.094 -0.208 0.228 39 D C 0.293 176.526 176.300 -0.112 0.000 1.326 39 D CA -0.139 53.786 54.000 -0.126 0.000 0.927 39 D CB 0.322 41.060 40.800 -0.103 0.000 1.501 39 D HN -0.017 8.192 8.370 -0.267 0.000 0.519 40 M N 2.059 121.609 119.600 -0.083 0.000 2.358 40 M HA -0.232 4.304 4.480 -0.081 -0.104 0.264 40 M C 1.569 177.845 176.300 -0.040 0.000 1.064 40 M CA 2.228 57.493 55.300 -0.058 0.000 1.093 40 M CB -0.312 32.277 32.600 -0.018 0.000 1.401 40 M HN -0.290 7.960 8.290 -0.067 0.000 0.440 41 S N -3.013 112.665 115.700 -0.036 0.000 2.555 41 S HA -0.173 4.288 4.470 -0.015 0.000 0.230 41 S C 1.006 175.585 174.600 -0.035 0.000 0.978 41 S CA 2.122 60.306 58.200 -0.026 0.000 0.934 41 S CB -0.190 62.998 63.200 -0.020 0.000 0.766 41 S HN -0.303 8.085 8.310 -0.039 -0.102 0.533 42 K N -2.208 118.160 120.400 -0.054 0.000 2.403 42 K HA 0.172 4.464 4.320 -0.047 0.000 0.199 42 K C -0.311 176.248 176.600 -0.070 0.000 1.199 42 K CA -0.354 55.897 56.287 -0.060 0.000 0.924 42 K CB 1.944 34.402 32.500 -0.071 0.000 1.137 42 K HN -0.045 7.962 8.250 -0.066 0.204 0.510 43 V N -0.589 119.273 119.914 -0.087 0.000 2.732 43 V HA 0.027 4.095 4.120 -0.088 0.000 0.310 43 V C -2.316 173.737 176.094 -0.069 0.000 1.053 43 V CA -2.686 59.555 62.300 -0.098 0.000 0.957 43 V CB 3.114 34.845 31.823 -0.153 0.000 1.018 43 V HN -0.000 8.025 8.190 -0.094 0.108 0.452 44 N N 5.914 124.583 118.700 -0.051 0.000 2.444 44 N HA 0.145 4.878 4.740 -0.012 0.000 0.271 44 N C -0.046 175.451 175.510 -0.022 0.000 1.069 44 N CA -0.966 52.073 53.050 -0.018 0.000 0.965 44 N CB 0.596 39.090 38.487 0.012 0.000 1.092 44 N HN 0.255 8.453 8.380 -0.056 0.148 0.476 45 L N -0.053 121.162 121.223 -0.014 0.000 2.354 45 L HA 0.041 4.354 4.340 -0.045 0.000 0.212 45 L C 0.945 177.795 176.870 -0.034 0.000 1.091 45 L CA 2.029 56.853 54.840 -0.027 0.000 0.828 45 L CB -0.007 42.044 42.059 -0.014 0.000 0.973 45 L HN 0.349 8.579 8.230 0.001 0.000 0.461 46 E N 1.468 121.664 120.200 -0.006 0.000 2.118 46 E HA -0.275 4.033 4.350 -0.071 0.000 0.195 46 E C 1.995 178.596 176.600 0.001 0.000 0.992 46 E CA 3.281 59.675 56.400 -0.010 0.000 0.804 46 E CB -0.807 28.916 29.700 0.038 0.000 0.741 46 E HN 0.084 8.454 8.360 0.017 0.000 0.458 47 V N -8.268 111.677 119.914 0.052 0.000 3.241 47 V HA -0.155 3.965 4.120 -0.001 0.000 0.269 47 V C -0.170 176.049 176.094 0.208 0.000 1.151 47 V CA 2.317 64.683 62.300 0.110 0.000 1.158 47 V CB -0.922 31.050 31.823 0.248 0.000 0.764 47 V HN 0.248 8.467 8.190 0.056 0.005 0.508 48 I N -4.122 116.527 120.570 0.132 0.000 4.057 48 I HA 0.305 4.684 4.170 0.348 0.000 0.334 48 I C 0.945 177.138 176.117 0.126 0.000 1.308 48 I CA -1.496 59.907 61.300 0.173 0.000 1.125 48 I CB -0.737 37.278 38.000 0.024 0.000 1.034 48 I HN 0.156 8.161 8.210 0.048 0.234 0.401 49 K N 2.525 122.908 120.400 -0.030 0.000 2.032 49 K HA -0.040 4.114 4.320 -0.276 0.000 0.209 49 K C -0.872 175.721 176.600 -0.012 0.000 1.048 49 K CA 4.809 60.999 56.287 -0.163 0.000 0.927 49 K CB -2.656 29.669 32.500 -0.291 0.000 0.712 49 K HN -0.076 7.950 8.250 -0.045 0.197 0.441 50 P HA -0.004 4.430 4.420 0.023 0.000 0.222 50 P C 0.899 178.253 177.300 0.090 0.000 1.153 50 P CA 2.321 65.440 63.100 0.032 0.000 0.798 50 P CB -0.231 31.455 31.700 -0.023 0.000 0.796 51 W N -0.305 120.987 121.300 -0.013 0.000 2.407 51 W HA -0.227 4.452 4.660 0.031 0.000 0.305 51 W C 1.618 178.169 176.519 0.054 0.000 1.196 51 W CA 3.257 60.627 57.345 0.041 0.000 1.311 51 W CB 0.342 29.890 29.460 0.147 0.000 1.135 51 W HN -0.635 7.608 8.180 0.310 0.123 0.514 52 I N -0.661 120.215 120.570 0.510 0.000 2.163 52 I HA -0.648 3.892 4.170 0.615 0.000 0.240 52 I C 1.739 178.025 176.117 0.282 0.000 1.081 52 I CA 5.112 66.709 61.300 0.494 0.000 1.353 52 I CB 0.213 38.490 38.000 0.463 0.000 1.054 52 I HN 1.098 9.441 8.210 0.452 0.138 0.407 53 T N 1.531 116.178 114.554 0.154 0.000 2.759 53 T HA -0.493 3.921 4.350 0.108 0.000 0.269 53 T C 1.199 175.924 174.700 0.041 0.000 1.042 53 T CA 5.492 67.647 62.100 0.092 0.000 1.140 53 T CB -0.315 68.593 68.868 0.068 0.000 0.864 53 T HN 0.404 8.597 8.240 0.128 0.124 0.455 54 K N 0.229 120.624 120.400 -0.007 0.000 2.103 54 K HA -0.342 3.947 4.320 -0.051 0.000 0.204 54 K C 2.345 178.865 176.600 -0.134 0.000 1.052 54 K CA 3.274 59.512 56.287 -0.082 0.000 0.945 54 K CB -0.207 32.219 32.500 -0.122 0.000 0.722 54 K HN -0.045 8.009 8.250 0.006 0.199 0.443 55 R N -0.726 119.664 120.500 -0.183 0.000 2.062 55 R HA -0.228 3.939 4.340 -0.289 0.000 0.231 55 R C 2.598 178.923 176.300 0.042 0.000 1.136 55 R CA 2.622 58.621 56.100 -0.169 0.000 0.948 55 R CB -0.301 29.820 30.300 -0.298 0.000 0.845 55 R HN 0.086 8.047 8.270 -0.179 0.202 0.430 56 V N -3.218 116.768 119.914 0.121 0.000 2.407 56 V HA -0.358 3.697 4.120 -0.107 0.000 0.248 56 V C 1.679 177.718 176.094 -0.092 0.000 1.055 56 V CA 4.617 66.900 62.300 -0.027 0.000 1.049 56 V CB -0.683 31.121 31.823 -0.031 0.000 0.662 56 V HN 0.609 8.810 8.190 0.219 0.121 0.455 57 T N 2.931 117.444 114.554 -0.068 0.000 2.777 57 T HA -0.249 4.264 4.350 -0.165 -0.263 0.266 57 T C 2.237 176.835 174.700 -0.170 0.000 1.040 57 T CA 5.296 67.328 62.100 -0.113 0.000 1.141 57 T CB -0.095 68.753 68.868 -0.034 0.000 0.868 57 T HN -0.293 7.753 8.240 -0.023 0.180 0.444 58 E N 0.816 120.941 120.200 -0.124 0.000 2.208 58 E HA -0.221 4.064 4.350 -0.110 0.000 0.193 58 E C 1.800 178.324 176.600 -0.127 0.000 0.988 58 E CA 2.499 58.828 56.400 -0.118 0.000 0.828 58 E CB -0.110 29.522 29.700 -0.112 0.000 0.763 58 E HN 0.072 8.171 8.360 -0.104 0.199 0.478 59 I N -1.483 119.012 120.570 -0.125 0.000 2.163 59 I HA -0.405 3.728 4.170 -0.061 0.000 0.243 59 I C 1.379 177.392 176.117 -0.173 0.000 1.085 59 I CA 3.155 64.391 61.300 -0.106 0.000 1.347 59 I CB 0.424 38.378 38.000 -0.077 0.000 1.044 59 I HN 0.217 8.137 8.210 -0.110 0.223 0.408 60 L N -5.448 115.567 121.223 -0.346 0.000 2.269 60 L HA 0.217 4.391 4.340 -0.277 0.000 0.200 60 L C 1.394 177.984 176.870 -0.467 0.000 1.069 60 L CA 0.726 55.244 54.840 -0.538 0.000 0.804 60 L CB 0.654 42.014 42.059 -1.166 0.000 0.987 60 L HN -0.685 7.307 8.230 -0.397 0.000 0.468 61 G N -3.204 105.301 108.800 -0.492 0.000 2.367 61 G HA2 -0.291 3.580 3.960 -0.115 0.000 0.181 61 G HA3 -0.291 3.638 3.960 -0.051 0.000 0.181 61 G C -1.297 173.572 174.900 -0.050 0.000 1.000 61 G CA -0.058 44.937 45.100 -0.174 0.000 0.693 61 G HN 0.280 8.124 8.290 -0.557 0.111 0.480 62 F N -3.808 116.162 119.950 0.032 0.000 2.577 62 F HA 0.422 4.968 4.527 0.031 0.000 0.318 62 F C -1.841 173.995 175.800 0.060 0.000 1.065 62 F CA -3.824 54.200 58.000 0.040 0.000 0.929 62 F CB 1.961 40.985 39.000 0.041 0.000 1.237 62 F HN -0.873 6.668 8.300 -1.265 0.000 0.468 63 E N 2.974 123.333 120.200 0.265 0.000 2.220 63 E HA -0.144 4.278 4.350 0.119 0.000 0.272 63 E C -0.773 175.995 176.600 0.280 0.000 1.099 63 E CA 0.168 56.682 56.400 0.191 0.000 0.907 63 E CB 0.188 29.968 29.700 0.133 0.000 1.022 63 E HN 0.275 8.785 8.360 0.249 0.000 0.428 64 D N 6.895 127.450 120.400 0.258 0.000 2.277 64 D HA -0.013 4.905 4.640 0.463 0.000 0.279 64 D C -0.533 175.852 176.300 0.141 0.000 1.197 64 D CA 0.232 54.407 54.000 0.292 0.000 1.037 64 D CB 1.198 42.132 40.800 0.222 0.000 1.128 64 D HN 0.078 8.547 8.370 0.166 0.000 0.531 65 D N -2.666 117.754 120.400 0.034 0.000 1.698 65 D HA -0.056 4.604 4.640 0.034 0.000 0.570 65 D C 1.973 178.197 176.300 -0.127 0.000 0.983 65 D CA 0.755 54.749 54.000 -0.009 0.000 1.141 65 D CB 0.917 41.723 40.800 0.010 0.000 1.773 65 D HN -0.259 8.074 8.370 -0.062 0.000 0.504 66 V N 2.341 122.098 119.914 -0.262 0.000 2.343 66 V HA -0.289 3.596 4.120 -0.391 0.000 0.247 66 V C 1.725 177.593 176.094 -0.378 0.000 1.051 66 V CA 3.713 65.766 62.300 -0.412 0.000 1.036 66 V CB 0.078 31.631 31.823 -0.451 0.000 0.654 66 V HN -0.169 7.866 8.190 -0.258 0.000 0.451 67 V N -1.896 117.803 119.914 -0.359 0.000 2.379 67 V HA -0.320 3.954 4.120 0.258 0.000 0.245 67 V C 1.224 177.347 176.094 0.049 0.000 1.044 67 V CA 4.064 66.322 62.300 -0.070 0.000 1.036 67 V CB -0.667 31.034 31.823 -0.203 0.000 0.664 67 V HN -0.227 7.601 8.190 -0.603 0.000 0.453 68 I N 0.192 120.770 120.570 0.014 0.000 2.179 68 I HA -0.601 3.651 4.170 0.137 0.000 0.242 68 I C 1.749 177.981 176.117 0.192 0.000 1.088 68 I CA 4.028 65.400 61.300 0.120 0.000 1.357 68 I CB -0.681 37.398 38.000 0.132 0.000 1.051 68 I HN -0.363 7.820 8.210 -0.045 0.000 0.409 69 E N 0.200 120.445 120.200 0.075 0.000 2.085 69 E HA -0.393 4.045 4.350 0.147 0.000 0.194 69 E C 2.670 179.323 176.600 0.088 0.000 0.994 69 E CA 3.674 60.097 56.400 0.037 0.000 0.801 69 E CB -0.263 29.343 29.700 -0.156 0.000 0.743 69 E HN 0.380 8.598 8.360 -0.022 0.129 0.453 70 F N -0.677 119.296 119.950 0.039 0.000 2.095 70 F HA -0.308 4.228 4.527 0.016 0.000 0.298 70 F C 2.604 178.455 175.800 0.085 0.000 1.104 70 F CA 3.654 61.670 58.000 0.026 0.000 1.232 70 F CB -0.397 38.584 39.000 -0.032 0.000 0.987 70 F HN -0.384 7.838 8.300 0.007 0.082 0.475 71 I N -0.408 120.355 120.570 0.322 0.000 2.286 71 I HA -0.464 3.864 4.170 0.263 0.000 0.245 71 I C 2.275 178.556 176.117 0.273 0.000 1.104 71 I CA 4.141 65.606 61.300 0.275 0.000 1.397 71 I CB -0.005 38.166 38.000 0.284 0.000 1.072 71 I HN -0.254 8.060 8.210 0.298 0.075 0.417 72 F N 0.888 120.921 119.950 0.138 0.000 2.102 72 F HA -0.416 4.177 4.527 0.109 0.000 0.298 72 F C 1.468 177.317 175.800 0.082 0.000 1.105 72 F CA 2.717 60.776 58.000 0.099 0.000 1.239 72 F CB 0.003 39.043 39.000 0.067 0.000 0.991 72 F HN 0.595 9.005 8.300 0.385 0.121 0.474 73 N N -3.166 115.721 118.700 0.311 0.000 2.166 73 N HA -0.305 4.512 4.740 0.129 0.000 0.186 73 N C 2.266 177.883 175.510 0.178 0.000 1.019 73 N CA 3.120 56.273 53.050 0.173 0.000 0.856 73 N CB 0.032 38.581 38.487 0.103 0.000 0.993 73 N HN 0.500 8.908 8.380 0.286 0.144 0.426 74 Q N -0.505 119.420 119.800 0.208 0.000 2.123 74 Q HA -0.098 4.330 4.340 0.146 0.000 0.199 74 Q C 2.215 178.318 176.000 0.171 0.000 0.966 74 Q CA 2.218 58.128 55.803 0.178 0.000 0.845 74 Q CB 0.073 28.921 28.738 0.183 0.000 0.907 74 Q HN -0.056 8.172 8.270 0.245 0.189 0.439 75 L N -3.823 117.516 121.223 0.193 0.000 2.610 75 L HA -0.151 4.265 4.340 0.127 0.000 0.232 75 L C 0.006 176.967 176.870 0.151 0.000 1.149 75 L CA 0.947 55.877 54.840 0.150 0.000 0.872 75 L CB -0.418 41.710 42.059 0.115 0.000 0.992 75 L HN 0.441 8.597 8.230 0.227 0.211 0.447 76 E N -2.699 117.609 120.200 0.180 0.000 2.489 76 E HA -0.060 4.393 4.350 0.171 0.000 0.193 76 E C -0.217 176.440 176.600 0.095 0.000 1.057 76 E CA 0.977 57.470 56.400 0.155 0.000 0.866 76 E CB 0.501 30.291 29.700 0.150 0.000 0.916 76 E HN -0.666 7.673 8.360 0.191 0.136 0.500 77 V N -3.483 116.483 119.914 0.088 0.000 3.438 77 V HA 0.178 4.330 4.120 0.052 0.000 0.298 77 V C -0.594 175.527 176.094 0.045 0.000 1.148 77 V CA -2.246 60.091 62.300 0.062 0.000 0.994 77 V CB 1.408 33.270 31.823 0.064 0.000 1.236 77 V HN -0.650 7.443 8.190 0.104 0.159 0.455 78 K N -3.941 116.478 120.400 0.031 0.000 2.354 78 K HA 0.035 4.357 4.320 0.005 0.000 0.194 78 K C -0.867 175.738 176.600 0.008 0.000 1.045 78 K CA 1.021 57.315 56.287 0.012 0.000 1.026 78 K CB 0.547 33.051 32.500 0.006 0.000 0.866 78 K HN 0.010 8.280 8.250 0.033 0.000 0.530 79 N N -2.925 115.795 118.700 0.033 0.000 2.675 79 N HA 0.343 5.102 4.740 0.032 0.000 0.254 79 N C -2.513 173.056 175.510 0.098 0.000 1.224 79 N CA -1.880 51.200 53.050 0.050 0.000 0.777 79 N CB 2.161 40.672 38.487 0.040 0.000 1.256 79 N HN -0.125 8.280 8.380 0.042 0.000 0.531 80 P HA 0.077 4.587 4.420 0.149 0.000 0.277 80 P C -1.729 175.724 177.300 0.255 0.000 1.240 80 P CA -0.531 62.697 63.100 0.214 0.000 0.798 80 P CB 0.647 32.515 31.700 0.280 0.000 0.979 81 D N 0.563 121.025 120.400 0.103 0.000 2.467 81 D HA 0.126 4.758 4.640 -0.013 0.000 0.220 81 D C 0.692 176.860 176.300 -0.219 0.000 1.103 81 D CA -1.991 51.984 54.000 -0.042 0.000 0.886 81 D CB 0.169 40.924 40.800 -0.075 0.000 1.025 81 D HN 0.171 8.590 8.370 0.081 0.000 0.514 82 S N 7.615 122.991 115.700 -0.540 0.000 2.402 82 S HA -0.417 3.611 4.470 -0.736 0.000 0.233 82 S C 1.395 175.639 174.600 -0.593 0.000 1.030 82 S CA 3.165 60.799 58.200 -0.943 0.000 1.003 82 S CB -0.039 61.957 63.200 -2.008 0.000 0.813 82 S HN 0.340 8.333 8.310 -0.528 0.000 0.477 83 K N 1.643 121.689 120.400 -0.589 0.000 2.032 83 K HA -0.269 3.528 4.320 -0.872 0.000 0.209 83 K C 2.588 179.007 176.600 -0.301 0.000 1.048 83 K CA 2.389 58.290 56.287 -0.643 0.000 0.927 83 K CB -0.754 31.287 32.500 -0.766 0.000 0.712 83 K HN -0.439 7.663 8.250 -0.551 -0.183 0.441 84 M N -0.658 118.793 119.600 -0.249 0.000 2.229 84 M HA -0.279 4.081 4.480 -0.200 0.000 0.264 84 M C 2.094 178.239 176.300 -0.259 0.000 1.063 84 M CA 2.753 57.922 55.300 -0.219 0.000 1.114 84 M CB -0.474 32.021 32.600 -0.175 0.000 1.387 84 M HN -0.378 7.934 8.290 -0.251 -0.172 0.420 85 M N 1.477 120.959 119.600 -0.195 0.000 2.067 85 M HA -0.457 3.947 4.480 -0.126 0.000 0.260 85 M C 1.971 178.200 176.300 -0.119 0.000 1.069 85 M CA 4.041 59.269 55.300 -0.121 0.000 1.117 85 M CB -0.464 32.121 32.600 -0.025 0.000 1.334 85 M HN 0.167 8.230 8.290 -0.207 0.102 0.407 86 Q N -0.865 118.877 119.800 -0.097 0.000 2.167 86 Q HA -0.268 4.071 4.340 -0.001 0.000 0.202 86 Q C 2.980 178.966 176.000 -0.024 0.000 0.970 86 Q CA 3.541 59.331 55.803 -0.021 0.000 0.855 86 Q CB 0.093 28.852 28.738 0.036 0.000 0.911 86 Q HN 0.240 8.417 8.270 -0.155 0.000 0.438 87 I N 0.270 120.812 120.570 -0.047 0.000 2.252 87 I HA -0.515 3.664 4.170 0.016 0.000 0.245 87 I C 2.009 178.038 176.117 -0.148 0.000 1.102 87 I CA 4.319 65.591 61.300 -0.047 0.000 1.385 87 I CB -0.027 37.958 38.000 -0.025 0.000 1.064 87 I HN 0.244 8.219 8.210 -0.078 0.188 0.414 88 N N -0.485 118.017 118.700 -0.330 0.000 2.171 88 N HA -0.202 4.244 4.740 -0.490 0.000 0.184 88 N C 2.889 178.282 175.510 -0.195 0.000 1.021 88 N CA 2.664 55.387 53.050 -0.545 0.000 0.854 88 N CB 0.096 37.758 38.487 -1.376 0.000 0.994 88 N HN 0.125 8.095 8.380 -0.351 0.198 0.426 89 L N 1.105 122.234 121.223 -0.156 0.000 2.017 89 L HA -0.304 3.986 4.340 -0.083 0.000 0.208 89 L C 1.487 178.358 176.870 0.002 0.000 1.073 89 L CA 3.625 58.405 54.840 -0.101 0.000 0.745 89 L CB -0.429 41.503 42.059 -0.211 0.000 0.894 89 L HN 0.673 8.674 8.230 -0.185 0.118 0.432 90 T N -1.398 113.155 114.554 -0.002 0.000 2.897 90 T HA -0.276 4.093 4.350 0.032 0.000 0.271 90 T C 1.389 176.137 174.700 0.079 0.000 1.084 90 T CA 3.628 65.747 62.100 0.032 0.000 1.123 90 T CB -0.762 68.116 68.868 0.017 0.000 0.865 90 T HN 0.324 8.429 8.240 -0.029 0.117 0.496 91 G N -1.277 107.592 108.800 0.115 0.000 2.471 91 G HA2 -0.167 3.886 3.960 0.155 0.000 0.219 91 G HA3 -0.167 3.975 3.960 0.242 -0.037 0.219 91 G C -0.392 174.719 174.900 0.352 0.000 1.125 91 G CA 0.889 46.114 45.100 0.210 0.000 0.775 91 G HN -0.450 7.704 8.290 0.066 0.176 0.548 92 F N -0.748 119.234 119.950 0.053 0.000 2.549 92 F HA 0.296 4.875 4.527 0.086 0.000 0.275 92 F C 0.091 175.908 175.800 0.030 0.000 0.990 92 F CA 0.282 58.321 58.000 0.066 0.000 1.274 92 F CB 2.467 41.516 39.000 0.082 0.000 1.064 92 F HN -0.293 8.030 8.300 0.319 0.168 0.715 93 L N -0.872 120.449 121.223 0.163 0.000 2.348 93 L HA -0.212 4.149 4.340 0.035 0.000 0.200 93 L C 0.917 177.806 176.870 0.032 0.000 1.154 93 L CA 0.645 55.517 54.840 0.052 0.000 0.856 93 L CB -0.275 41.786 42.059 0.003 0.000 1.297 93 L HN 0.402 8.610 8.230 0.170 0.124 0.550 94 N N -0.193 118.517 118.700 0.017 0.000 2.373 94 N HA -0.052 4.693 4.740 0.010 0.000 0.181 94 N C 0.188 175.707 175.510 0.015 0.000 1.082 94 N CA 0.811 53.868 53.050 0.012 0.000 0.885 94 N CB 0.491 38.983 38.487 0.009 0.000 0.977 94 N HN 0.271 8.658 8.380 0.013 0.000 0.462 95 G N -0.350 108.461 108.800 0.020 0.000 2.475 95 G HA2 -0.358 3.613 3.960 0.019 0.000 0.209 95 G HA3 -0.358 3.608 3.960 0.010 0.000 0.209 95 G C 0.654 175.569 174.900 0.025 0.000 1.127 95 G CA 0.329 45.440 45.100 0.018 0.000 0.681 95 G HN -0.403 7.858 8.290 0.022 0.042 0.517 96 K N 0.142 120.558 120.400 0.025 0.000 2.116 96 K HA -0.093 4.247 4.320 0.033 0.000 0.203 96 K C 1.531 178.165 176.600 0.057 0.000 1.052 96 K CA 2.111 58.419 56.287 0.034 0.000 0.952 96 K CB -0.026 32.489 32.500 0.025 0.000 0.729 96 K HN 0.179 8.376 8.250 0.020 0.064 0.446 97 N N -1.478 117.255 118.700 0.055 0.000 2.244 97 N HA -0.268 4.527 4.740 0.091 0.000 0.183 97 N C 1.810 177.399 175.510 0.133 0.000 1.016 97 N CA 3.626 56.725 53.050 0.082 0.000 0.866 97 N CB -0.508 38.009 38.487 0.049 0.000 0.980 97 N HN 0.191 8.593 8.380 0.038 0.000 0.430 98 A N 0.278 123.149 122.820 0.085 0.000 1.902 98 A HA -0.179 4.181 4.320 0.067 0.000 0.217 98 A C 1.988 179.677 177.584 0.175 0.000 1.181 98 A CA 2.936 55.030 52.037 0.094 0.000 0.623 98 A CB -0.832 18.186 19.000 0.031 0.000 0.818 98 A HN 0.312 8.380 8.150 0.053 0.114 0.443 99 R N -1.479 119.096 120.500 0.125 0.000 2.075 99 R HA -0.244 4.375 4.340 0.115 -0.210 0.232 99 R C 2.620 179.006 176.300 0.143 0.000 1.126 99 R CA 3.229 59.400 56.100 0.117 0.000 0.963 99 R CB 0.095 30.441 30.300 0.076 0.000 0.858 99 R HN -0.500 7.738 8.270 0.092 0.087 0.435 100 E N -0.951 119.341 120.200 0.153 0.000 2.107 100 E HA -0.288 4.137 4.350 0.124 0.000 0.191 100 E C 2.352 179.086 176.600 0.224 0.000 0.982 100 E CA 2.705 59.198 56.400 0.155 0.000 0.809 100 E CB 0.008 29.782 29.700 0.124 0.000 0.756 100 E HN -0.376 7.990 8.360 0.139 0.077 0.459 101 F N 1.891 121.914 119.950 0.122 0.000 2.102 101 F HA -0.342 4.322 4.527 0.228 0.000 0.298 101 F C 1.311 177.264 175.800 0.256 0.000 1.105 101 F CA 3.387 61.502 58.000 0.192 0.000 1.239 101 F CB 0.500 39.580 39.000 0.133 0.000 0.991 101 F HN 0.432 8.760 8.300 0.382 0.200 0.474 102 M N -2.898 116.958 119.600 0.427 0.000 2.229 102 M HA -0.228 4.416 4.480 0.273 0.000 0.264 102 M C 2.650 179.048 176.300 0.162 0.000 1.063 102 M CA 1.242 56.701 55.300 0.264 0.000 1.114 102 M CB -0.949 31.753 32.600 0.170 0.000 1.387 102 M HN 0.198 8.776 8.290 0.479 0.000 0.420 103 G N -4.739 104.147 108.800 0.143 0.000 3.061 103 G HA2 -0.143 3.897 3.960 0.134 0.000 0.208 103 G HA3 -0.143 3.879 3.960 0.105 0.000 0.208 103 G C -0.359 174.595 174.900 0.089 0.000 1.175 103 G CA 0.846 46.017 45.100 0.117 0.000 0.812 103 G HN -0.206 8.084 8.290 0.164 0.099 0.523 104 E N -1.278 118.966 120.200 0.073 0.000 2.467 104 E HA 0.185 4.550 4.350 0.026 0.000 0.213 104 E C 0.424 176.841 176.600 -0.306 0.000 0.823 104 E CA 0.384 56.814 56.400 0.050 0.000 1.233 104 E CB 1.761 31.652 29.700 0.317 0.000 1.233 104 E HN -0.417 7.775 8.360 0.069 0.209 0.585 105 L N -0.828 120.178 121.223 -0.362 0.000 2.316 105 L HA 0.250 3.824 4.340 -1.277 0.000 0.207 105 L C 0.475 177.183 176.870 -0.269 0.000 1.070 105 L CA 2.514 56.948 54.840 -0.676 0.000 0.820 105 L CB 0.354 42.085 42.059 -0.546 0.000 0.992 105 L HN -0.132 7.914 8.230 -0.154 0.092 0.466 106 W N 1.813 122.964 121.300 -0.247 0.000 2.358 106 W HA -0.117 4.457 4.660 -0.142 0.000 0.303 106 W C -1.153 175.256 176.519 -0.182 0.000 1.208 106 W CA 4.894 62.144 57.345 -0.158 0.000 1.274 106 W CB -1.599 27.814 29.460 -0.079 0.000 1.138 106 W HN 0.393 8.556 8.180 0.169 0.119 0.515 107 P HA -0.128 4.188 4.420 -0.173 0.000 0.224 107 P C 0.840 177.969 177.300 -0.286 0.000 1.157 107 P CA 2.071 65.073 63.100 -0.163 0.000 0.799 107 P CB -0.461 31.191 31.700 -0.079 0.000 0.809 108 L N -1.996 118.991 121.223 -0.394 0.000 2.042 108 L HA -0.339 3.710 4.340 -0.485 0.000 0.210 108 L C 1.998 178.594 176.870 -0.457 0.000 1.076 108 L CA 3.877 58.401 54.840 -0.527 0.000 0.749 108 L CB -0.154 41.398 42.059 -0.844 0.000 0.893 108 L HN -0.742 7.113 8.230 -0.406 0.131 0.432 109 L N -2.856 118.109 121.223 -0.429 0.000 2.156 109 L HA -0.345 3.789 4.340 -0.342 0.000 0.208 109 L C 2.088 178.745 176.870 -0.354 0.000 1.095 109 L CA 2.763 57.371 54.840 -0.387 0.000 0.770 109 L CB -0.833 40.971 42.059 -0.425 0.000 0.914 109 L HN -0.391 7.576 8.230 -0.438 0.000 0.439 110 L N -1.148 119.855 121.223 -0.367 0.000 2.043 110 L HA -0.330 3.829 4.340 -0.301 0.000 0.212 110 L C 2.258 178.992 176.870 -0.226 0.000 1.075 110 L CA 2.911 57.577 54.840 -0.290 0.000 0.752 110 L CB -1.379 40.530 42.059 -0.249 0.000 0.891 110 L HN -0.575 7.304 8.230 -0.396 0.113 0.432 111 S N -3.459 112.099 115.700 -0.236 0.000 2.414 111 S HA -0.183 4.187 4.470 -0.166 0.000 0.227 111 S C 2.322 176.798 174.600 -0.206 0.000 1.022 111 S CA 2.228 60.305 58.200 -0.205 0.000 0.958 111 S CB 0.091 63.160 63.200 -0.219 0.000 0.797 111 S HN -0.508 7.642 8.310 -0.271 -0.003 0.493 112 A N 2.551 125.222 122.820 -0.248 0.000 1.877 112 A HA -0.158 4.139 4.320 -0.203 -0.099 0.216 112 A C 2.094 179.581 177.584 -0.163 0.000 1.186 112 A CA 2.655 54.563 52.037 -0.215 0.000 0.620 112 A CB -0.538 18.317 19.000 -0.243 0.000 0.822 112 A HN -0.250 7.629 8.150 -0.291 0.097 0.443 113 Q N -4.965 114.729 119.800 -0.176 0.000 2.439 113 Q HA -0.255 4.009 4.340 -0.126 0.000 0.211 113 Q C 0.729 176.659 176.000 -0.117 0.000 0.978 113 Q CA 2.337 58.053 55.803 -0.145 0.000 0.897 113 Q CB -0.343 28.294 28.738 -0.167 0.000 0.956 113 Q HN 0.524 8.544 8.270 -0.214 0.122 0.483 114 E N -2.357 117.770 120.200 -0.121 0.000 2.474 114 E HA -0.013 4.285 4.350 -0.087 0.000 0.194 114 E C 0.002 176.553 176.600 -0.083 0.000 1.041 114 E CA 0.114 56.456 56.400 -0.097 0.000 0.874 114 E CB 0.236 29.876 29.700 -0.100 0.000 0.914 114 E HN -0.432 7.711 8.360 -0.143 0.131 0.498 115 N N -0.396 118.251 118.700 -0.088 0.000 2.514 115 N HA -0.077 4.625 4.740 -0.063 0.000 0.299 115 N C -0.781 174.696 175.510 -0.055 0.000 1.292 115 N CA 0.061 53.069 53.050 -0.070 0.000 0.963 115 N CB 1.556 39.999 38.487 -0.074 0.000 1.124 115 N HN -0.119 8.002 8.380 -0.104 0.196 0.580 116 I N -0.962 119.584 120.570 -0.041 0.000 3.565 116 I HA 0.012 4.161 4.170 -0.035 0.000 0.287 116 I C -0.109 175.992 176.117 -0.026 0.000 1.193 116 I CA 0.081 61.362 61.300 -0.032 0.000 1.402 116 I CB 0.342 38.328 38.000 -0.024 0.000 1.284 116 I HN 0.392 8.580 8.210 -0.038 0.000 0.454 117 A N -0.835 121.972 122.820 -0.021 0.000 2.251 117 A HA 0.135 4.449 4.320 -0.009 0.000 0.209 117 A C 0.391 177.966 177.584 -0.015 0.000 1.187 117 A CA -0.135 51.896 52.037 -0.011 0.000 0.823 117 A CB 0.607 19.608 19.000 0.002 0.000 0.846 117 A HN -0.175 7.962 8.150 -0.022 0.000 0.486 118 G N -2.171 106.607 108.800 -0.037 0.000 2.246 118 G HA2 -0.283 3.837 3.960 -0.079 0.000 0.273 118 G HA3 -0.283 3.710 3.960 -0.048 -0.062 0.273 118 G C -1.071 173.795 174.900 -0.055 0.000 1.055 118 G CA 0.140 45.206 45.100 -0.056 0.000 0.851 118 G HN 0.265 8.534 8.290 -0.044 -0.005 0.500 119 I N -0.280 120.258 120.570 -0.053 0.000 2.474 119 I HA 0.226 4.380 4.170 -0.026 0.000 0.294 119 I C -1.708 174.303 176.117 -0.177 0.000 1.005 119 I CA -3.946 57.327 61.300 -0.044 0.000 1.113 119 I CB 2.882 40.925 38.000 0.072 0.000 1.289 119 I HN -0.412 7.766 8.210 -0.052 0.000 0.436 120 P HA 0.260 4.466 4.420 -0.356 0.000 0.277 120 P C 0.242 177.296 177.300 -0.409 0.000 1.240 120 P CA -0.841 61.957 63.100 -0.504 0.000 0.798 120 P CB 0.558 31.783 31.700 -0.792 0.000 0.979 121 S N 3.975 119.513 115.700 -0.270 0.000 2.465 121 S HA -0.398 4.009 4.470 -0.105 0.000 0.241 121 S C 1.554 176.073 174.600 -0.137 0.000 1.000 121 S CA 3.047 61.154 58.200 -0.155 0.000 0.964 121 S CB -0.997 62.135 63.200 -0.113 0.000 0.763 121 S HN 0.164 8.322 8.310 -0.253 0.000 0.512 122 A N 0.912 123.567 122.820 -0.275 0.000 2.019 122 A HA -0.197 4.103 4.320 -0.034 0.000 0.219 122 A C 1.331 179.018 177.584 0.171 0.000 1.164 122 A CA 2.636 54.589 52.037 -0.140 0.000 0.644 122 A CB -0.559 18.261 19.000 -0.300 0.000 0.805 122 A HN 0.119 7.954 8.150 -0.441 0.051 0.449 123 F N -5.240 114.701 119.950 -0.015 0.000 2.559 123 F HA 0.080 4.618 4.527 0.019 0.000 0.286 123 F C 1.327 177.123 175.800 -0.006 0.000 1.108 123 F CA -0.585 57.415 58.000 -0.000 0.000 1.436 123 F CB -0.050 38.944 39.000 -0.010 0.000 1.130 123 F HN -0.265 7.724 8.300 -0.286 0.139 0.584 124 L N -1.433 119.873 121.223 0.137 0.000 1.943 124 L HA -0.409 3.979 4.340 0.079 0.000 0.215 124 L C 1.877 178.781 176.870 0.056 0.000 1.074 124 L CA 2.722 57.602 54.840 0.067 0.000 0.759 124 L CB -0.399 41.666 42.059 0.011 0.000 0.888 124 L HN -0.523 7.667 8.230 0.056 0.073 0.433 125 E N -0.848 119.375 120.200 0.037 0.000 1.997 125 E HA -0.269 4.095 4.350 0.024 0.000 0.201 125 E C 0.616 177.246 176.600 0.051 0.000 1.011 125 E CA 2.072 58.491 56.400 0.032 0.000 0.847 125 E CB 0.254 29.965 29.700 0.017 0.000 0.787 125 E HN -0.691 7.680 8.360 0.018 0.000 0.472 126 L N -2.253 119.012 121.223 0.069 0.000 2.332 126 L HA -0.166 4.208 4.340 0.057 0.000 0.219 126 L C -0.368 176.555 176.870 0.088 0.000 1.199 126 L CA 1.142 56.030 54.840 0.080 0.000 0.830 126 L CB 0.571 42.691 42.059 0.101 0.000 1.192 126 L HN -0.269 8.002 8.230 0.068 0.000 0.571 127 K N -2.243 118.201 120.400 0.074 0.000 2.622 127 K HA 0.082 4.436 4.320 0.058 0.000 0.273 127 K C -2.038 174.579 176.600 0.028 0.000 0.957 127 K CA -0.890 55.426 56.287 0.050 0.000 0.861 127 K CB 1.929 34.450 32.500 0.035 0.000 1.405 127 K HN 0.021 8.312 8.250 0.068 0.000 0.406 128 K N 0.789 121.190 120.400 0.002 0.000 2.625 128 K HA 0.286 4.604 4.320 -0.002 0.000 0.284 128 K C -1.635 174.945 176.600 -0.033 0.000 0.984 128 K CA -0.631 55.650 56.287 -0.010 0.000 0.865 128 K CB 2.330 34.828 32.500 -0.002 0.000 1.468 128 K HN 0.431 8.672 8.250 -0.015 0.000 0.407 129 E N 0.292 120.476 120.200 -0.026 0.000 2.585 129 E HA -0.058 4.274 4.350 -0.031 0.000 0.256 129 E C -1.312 175.261 176.600 -0.046 0.000 1.383 129 E CA 0.248 56.630 56.400 -0.031 0.000 1.029 129 E CB 0.773 30.462 29.700 -0.019 0.000 1.044 129 E HN 0.119 8.469 8.360 -0.017 0.000 0.595 130 E N 0.236 120.413 120.200 -0.039 0.000 2.255 130 E HA 0.179 4.495 4.350 -0.056 0.000 0.245 130 E C -1.187 175.398 176.600 -0.024 0.000 0.909 130 E CA -0.518 55.856 56.400 -0.043 0.000 0.747 130 E CB 0.454 30.125 29.700 -0.048 0.000 1.215 130 E HN 0.199 8.541 8.360 -0.029 0.000 0.424 131 I N 3.587 124.143 120.570 -0.022 0.000 2.396 131 I HA 0.111 4.277 4.170 -0.006 0.000 0.292 131 I C -0.415 175.700 176.117 -0.003 0.000 0.999 131 I CA -1.078 60.216 61.300 -0.010 0.000 1.310 131 I CB 0.246 38.240 38.000 -0.011 0.000 1.404 131 I HN 0.205 8.398 8.210 -0.029 0.000 0.496 132 K N 3.622 124.026 120.400 0.007 0.000 2.580 132 K HA 0.226 4.558 4.320 0.020 0.000 0.258 132 K C -1.649 174.964 176.600 0.022 0.000 0.936 132 K CA -0.170 56.127 56.287 0.018 0.000 0.852 132 K CB 1.572 34.086 32.500 0.023 0.000 1.329 132 K HN 0.101 8.355 8.250 0.007 0.000 0.430 133 Q N 2.917 122.735 119.800 0.029 0.000 2.496 133 Q HA 0.408 4.762 4.340 0.024 0.000 0.286 133 Q C -0.370 175.652 176.000 0.035 0.000 1.103 133 Q CA -0.841 54.980 55.803 0.029 0.000 0.813 133 Q CB 1.505 30.259 28.738 0.028 0.000 1.444 133 Q HN 0.525 8.815 8.270 0.034 0.000 0.443 134 R N 0.000 120.519 120.500 0.031 0.000 2.786 134 R HA 0.000 4.359 4.340 0.032 0.000 0.208 134 R CA 0.000 56.119 56.100 0.032 0.000 0.921 134 R CB 0.000 30.315 30.300 0.025 0.000 0.687 134 R HN 0.000 8.286 8.270 0.026 0.000 0.535