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 3goe_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHHHHHKLIT LLLRSSKSED LRLSIPVDFT VKDLIKRYCT EVKISFHERI DATA SEQUENCE RLEFEGEWLD PNDQVQSTEL EDEDQVSVVL 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 H HA 0.000 4.625 4.556 0.114 0.000 0.296 1 H C 0.000 175.452 175.328 0.206 0.000 0.993 1 H CA 0.000 56.127 56.048 0.132 0.000 1.023 1 H CB 0.000 29.839 29.762 0.129 0.000 1.292 2 H N 1.629 120.847 119.070 0.246 0.000 3.167 2 H HA -0.251 4.389 4.556 0.140 0.000 0.306 2 H C 0.086 175.518 175.328 0.172 0.000 0.965 2 H CA 1.400 57.547 56.048 0.164 0.000 1.408 2 H CB 0.301 30.132 29.762 0.114 0.000 1.406 2 H HN 0.214 8.758 8.280 0.440 0.000 0.576 3 H N 3.179 121.975 119.070 -0.458 0.000 2.756 3 H HA -0.370 3.868 4.556 -0.529 0.000 0.315 3 H C -1.610 173.406 175.328 -0.521 0.000 1.210 3 H CA 0.672 56.356 56.048 -0.607 0.000 1.150 3 H CB -1.161 28.067 29.762 -0.890 0.000 1.463 3 H HN 0.411 8.575 8.280 -0.194 0.000 0.427 4 H N -3.335 115.490 119.070 -0.408 0.000 2.505 4 H HA 0.181 4.455 4.556 -0.471 0.000 0.355 4 H C -0.131 174.848 175.328 -0.581 0.000 1.179 4 H CA -0.618 55.181 56.048 -0.415 0.000 1.343 4 H CB 1.470 31.188 29.762 -0.075 0.000 1.501 4 H HN -0.557 7.544 8.280 -0.299 0.000 0.569 5 H N -0.543 118.410 119.070 -0.195 0.000 2.652 5 H HA 0.102 4.480 4.556 -0.297 0.000 0.274 5 H C -0.112 175.137 175.328 -0.132 0.000 1.021 5 H CA 0.030 55.931 56.048 -0.245 0.000 1.187 5 H CB 0.174 29.800 29.762 -0.227 0.000 1.505 5 H HN 0.318 8.437 8.280 -0.269 0.000 0.530 6 H N 2.275 121.540 119.070 0.324 0.000 3.034 6 H HA -0.111 4.518 4.556 0.122 0.000 0.324 6 H C 0.133 175.532 175.328 0.118 0.000 1.015 6 H CA 1.242 57.402 56.048 0.187 0.000 1.429 6 H CB 1.146 30.972 29.762 0.106 0.000 1.429 6 H HN -0.529 7.885 8.280 0.224 0.000 0.585 7 K N 3.183 123.674 120.400 0.152 0.000 2.335 7 K HA 0.128 4.473 4.320 0.042 0.000 0.195 7 K C -1.325 175.272 176.600 -0.006 0.000 1.058 7 K CA 0.241 56.555 56.287 0.045 0.000 0.988 7 K CB 1.257 33.753 32.500 -0.006 0.000 0.880 7 K HN 0.292 8.637 8.250 0.158 0.000 0.513 8 L N -3.120 118.103 121.223 -0.001 0.000 2.331 8 L HA 0.724 5.199 4.340 -0.112 -0.202 0.275 8 L C 0.104 176.940 176.870 -0.057 0.000 1.022 8 L CA -1.537 53.264 54.840 -0.064 0.000 0.812 8 L CB 2.185 44.206 42.059 -0.063 0.000 1.257 8 L HN -0.715 7.543 8.230 0.047 0.000 0.435 9 I N -3.062 117.461 120.570 -0.080 0.000 2.740 9 I HA 0.631 4.855 4.170 -0.072 -0.098 0.303 9 I C -1.274 174.801 176.117 -0.070 0.000 1.044 9 I CA -2.124 59.132 61.300 -0.074 0.000 1.064 9 I CB 3.831 41.787 38.000 -0.073 0.000 1.249 9 I HN 0.488 8.638 8.210 -0.100 0.000 0.433 10 T N 5.930 120.449 114.554 -0.059 0.000 2.806 10 T HA 0.553 5.076 4.350 -0.040 -0.197 0.290 10 T C -0.839 173.838 174.700 -0.039 0.000 0.966 10 T CA 0.227 62.301 62.100 -0.043 0.000 1.060 10 T CB 0.880 69.728 68.868 -0.034 0.000 0.927 10 T HN 0.329 8.884 8.240 -0.061 -0.352 0.485 11 L N 5.210 126.416 121.223 -0.027 0.000 2.381 11 L HA 0.771 5.258 4.340 -0.030 -0.166 0.268 11 L C -2.226 174.645 176.870 0.002 0.000 0.997 11 L CA -1.576 53.249 54.840 -0.025 0.000 0.818 11 L CB 4.317 46.351 42.059 -0.042 0.000 1.310 11 L HN 0.749 8.967 8.230 -0.020 0.000 0.416 12 L N 3.040 124.268 121.223 0.008 0.000 2.257 12 L HA 0.389 4.867 4.340 0.033 -0.118 0.290 12 L C -2.464 174.416 176.870 0.017 0.000 1.044 12 L CA -1.259 53.595 54.840 0.024 0.000 0.810 12 L CB 1.838 43.913 42.059 0.026 0.000 1.193 12 L HN 0.191 8.424 8.230 0.004 0.000 0.425 13 L N 8.353 129.589 121.223 0.021 0.000 2.262 13 L HA 0.428 4.898 4.340 -0.053 -0.161 0.288 13 L C -0.968 175.893 176.870 -0.015 0.000 1.035 13 L CA -0.947 53.868 54.840 -0.041 0.000 0.820 13 L CB 0.204 42.181 42.059 -0.137 0.000 1.204 13 L HN 0.772 9.031 8.230 0.049 0.000 0.424 14 R N 4.037 124.527 120.500 -0.016 0.000 2.368 14 R HA 0.242 4.729 4.340 0.036 -0.126 0.302 14 R C -1.737 174.560 176.300 -0.006 0.000 1.002 14 R CA -0.268 55.839 56.100 0.012 0.000 0.929 14 R CB 1.790 32.102 30.300 0.020 0.000 1.073 14 R HN 0.634 8.892 8.270 -0.020 0.000 0.464 15 S N 2.085 117.805 115.700 0.032 0.000 2.614 15 S HA 0.492 4.973 4.470 0.018 0.000 0.288 15 S C 0.652 175.287 174.600 0.058 0.000 1.137 15 S CA -1.682 56.542 58.200 0.041 0.000 0.992 15 S CB 1.413 64.663 63.200 0.082 0.000 1.026 15 S HN 0.262 8.932 8.310 0.054 -0.328 0.486 16 S N 7.108 122.839 115.700 0.051 0.000 2.461 16 S HA 0.031 4.528 4.470 0.044 0.000 0.228 16 S C 0.864 175.496 174.600 0.053 0.000 1.005 16 S CA 2.671 60.899 58.200 0.048 0.000 0.942 16 S CB 0.218 63.444 63.200 0.042 0.000 0.776 16 S HN 0.874 9.213 8.310 0.048 0.000 0.514 17 K N -0.395 120.044 120.400 0.065 0.000 2.374 17 K HA 0.186 4.540 4.320 0.056 0.000 0.202 17 K C -1.362 175.288 176.600 0.083 0.000 1.040 17 K CA -0.070 56.257 56.287 0.066 0.000 1.085 17 K CB 0.942 33.481 32.500 0.065 0.000 0.873 17 K HN -0.220 8.032 8.250 0.069 0.039 0.539 18 S N -3.772 111.992 115.700 0.108 0.000 2.688 18 S HA 0.112 4.641 4.470 0.097 0.000 0.275 18 S C -1.807 172.882 174.600 0.148 0.000 1.175 18 S CA -1.700 56.580 58.200 0.132 0.000 0.818 18 S CB 2.402 65.716 63.200 0.190 0.000 1.157 18 S HN -0.965 7.408 8.310 0.106 0.000 0.482 19 E N 1.668 121.949 120.200 0.134 0.000 2.366 19 E HA -0.109 4.295 4.350 0.090 0.000 0.266 19 E C -0.451 176.268 176.600 0.198 0.000 1.015 19 E CA 0.373 56.841 56.400 0.112 0.000 0.906 19 E CB 0.592 30.320 29.700 0.046 0.000 0.979 19 E HN 0.250 8.675 8.360 0.109 0.000 0.443 20 D N 4.279 124.768 120.400 0.148 0.000 2.382 20 D HA 0.266 5.150 4.640 0.192 -0.129 0.240 20 D C -0.405 176.001 176.300 0.177 0.000 1.146 20 D CA 1.046 55.142 54.000 0.160 0.000 0.897 20 D CB 0.847 41.702 40.800 0.091 0.000 1.197 20 D HN 0.102 8.537 8.370 0.109 0.000 0.432 21 L N 1.086 122.432 121.223 0.205 0.000 2.493 21 L HA 0.423 4.835 4.340 0.121 0.000 0.265 21 L C -2.515 174.430 176.870 0.126 0.000 0.954 21 L CA -0.338 54.609 54.840 0.177 0.000 0.844 21 L CB 3.855 46.079 42.059 0.275 0.000 1.302 21 L HN 0.140 8.485 8.230 0.191 0.000 0.405 22 R N 5.349 125.898 120.500 0.081 0.000 2.229 22 R HA 0.596 5.144 4.340 0.054 -0.175 0.328 22 R C -0.852 175.479 176.300 0.052 0.000 1.009 22 R CA -1.042 55.091 56.100 0.055 0.000 0.864 22 R CB 0.632 30.953 30.300 0.035 0.000 1.085 22 R HN 0.198 8.511 8.270 0.071 0.000 0.453 23 L N 7.066 128.317 121.223 0.047 0.000 2.354 23 L HA 0.401 4.763 4.340 0.037 0.000 0.269 23 L C -1.379 175.492 176.870 0.002 0.000 1.005 23 L CA -1.050 53.813 54.840 0.039 0.000 0.819 23 L CB 3.567 45.669 42.059 0.072 0.000 1.311 23 L HN 0.603 8.858 8.230 0.042 0.000 0.423 24 S N 1.298 116.989 115.700 -0.017 0.000 2.594 24 S HA 0.420 5.061 4.470 -0.053 -0.203 0.322 24 S C -1.185 173.356 174.600 -0.097 0.000 1.085 24 S CA -1.187 56.982 58.200 -0.050 0.000 1.116 24 S CB 0.436 63.610 63.200 -0.042 0.000 0.979 24 S HN 0.112 8.417 8.310 -0.008 0.000 0.465 25 I N 4.587 125.072 120.570 -0.143 0.000 2.493 25 I HA 0.483 4.435 4.170 -0.364 0.000 0.298 25 I C -2.753 173.126 176.117 -0.396 0.000 0.998 25 I CA -3.744 57.383 61.300 -0.289 0.000 1.137 25 I CB 4.305 42.213 38.000 -0.153 0.000 1.310 25 I HN 0.346 8.486 8.210 -0.117 0.000 0.445 26 P HA 0.288 4.753 4.420 -0.310 -0.231 0.271 26 P C 0.976 178.089 177.300 -0.311 0.000 1.216 26 P CA -0.615 62.178 63.100 -0.512 0.000 0.771 26 P CB 0.220 31.506 31.700 -0.690 0.000 0.864 27 V N -0.061 119.772 119.914 -0.134 0.000 3.141 27 V HA -0.236 3.852 4.120 -0.053 0.000 0.265 27 V C 0.132 176.230 176.094 0.006 0.000 1.126 27 V CA 2.155 64.425 62.300 -0.051 0.000 1.141 27 V CB -1.123 30.685 31.823 -0.024 0.000 0.743 27 V HN 0.289 8.410 8.190 -0.115 0.000 0.492 28 D N -2.525 117.891 120.400 0.027 0.000 2.349 28 D HA -0.130 4.670 4.640 0.072 -0.117 0.215 28 D C -0.257 176.182 176.300 0.233 0.000 1.016 28 D CA -0.156 53.902 54.000 0.097 0.000 0.870 28 D CB -0.675 40.171 40.800 0.077 0.000 0.917 28 D HN -0.032 8.290 8.370 -0.013 0.040 0.524 29 F N 0.861 120.804 119.950 -0.013 0.000 2.496 29 F HA -0.101 4.522 4.527 -0.019 -0.108 0.344 29 F C 0.915 176.706 175.800 -0.016 0.000 1.155 29 F CA -1.198 56.792 58.000 -0.017 0.000 1.302 29 F CB -0.048 38.942 39.000 -0.017 0.000 1.159 29 F HN -0.634 7.665 8.300 0.250 0.150 0.595 30 T N -1.962 112.666 114.554 0.124 0.000 2.788 30 T HA 0.293 4.844 4.350 0.072 -0.158 0.287 30 T C 1.866 176.614 174.700 0.079 0.000 1.007 30 T CA -1.198 60.943 62.100 0.068 0.000 1.005 30 T CB 1.731 70.606 68.868 0.011 0.000 1.012 30 T HN 0.122 8.697 8.240 0.049 -0.305 0.530 31 V N 1.270 121.220 119.914 0.060 0.000 2.332 31 V HA -0.475 3.685 4.120 0.066 0.000 0.248 31 V C 1.716 177.848 176.094 0.062 0.000 1.055 31 V CA 4.064 66.401 62.300 0.061 0.000 1.038 31 V CB -1.047 30.810 31.823 0.057 0.000 0.651 31 V HN 0.415 8.637 8.190 0.053 0.000 0.450 32 K N -0.105 120.321 120.400 0.043 0.000 2.057 32 K HA -0.449 3.934 4.320 0.104 0.000 0.207 32 K C 1.687 178.252 176.600 -0.058 0.000 1.049 32 K CA 4.015 60.324 56.287 0.037 0.000 0.931 32 K CB -0.269 32.245 32.500 0.024 0.000 0.714 32 K HN -0.268 8.004 8.250 0.037 0.000 0.440 33 D N -0.004 120.333 120.400 -0.104 0.000 2.104 33 D HA -0.306 4.147 4.640 -0.311 0.000 0.194 33 D C 2.367 178.643 176.300 -0.040 0.000 0.994 33 D CA 3.285 57.154 54.000 -0.218 0.000 0.830 33 D CB -0.337 40.216 40.800 -0.411 0.000 0.959 33 D HN -0.651 7.600 8.370 -0.075 0.074 0.452 34 L N 0.140 121.433 121.223 0.116 0.000 2.042 34 L HA -0.307 4.187 4.340 0.257 0.000 0.210 34 L C 1.601 178.562 176.870 0.152 0.000 1.076 34 L CA 3.182 58.129 54.840 0.178 0.000 0.749 34 L CB -0.259 41.883 42.059 0.138 0.000 0.893 34 L HN -0.354 7.943 8.230 0.111 0.000 0.432 35 I N -1.486 119.161 120.570 0.128 0.000 2.226 35 I HA -0.696 3.604 4.170 0.217 0.000 0.245 35 I C 1.883 178.137 176.117 0.229 0.000 1.100 35 I CA 4.439 65.863 61.300 0.207 0.000 1.374 35 I CB -0.523 37.629 38.000 0.255 0.000 1.057 35 I HN -0.270 8.002 8.210 0.104 0.000 0.413 36 K N -0.661 119.732 120.400 -0.011 0.000 2.063 36 K HA -0.422 3.800 4.320 -0.163 0.000 0.208 36 K C 2.445 179.033 176.600 -0.021 0.000 1.048 36 K CA 3.741 59.914 56.287 -0.190 0.000 0.928 36 K CB -0.358 31.847 32.500 -0.492 0.000 0.713 36 K HN -0.125 8.074 8.250 -0.085 0.000 0.442 37 R N -0.496 120.023 120.500 0.031 0.000 2.075 37 R HA -0.207 4.156 4.340 0.038 0.000 0.232 37 R C 2.133 178.499 176.300 0.111 0.000 1.126 37 R CA 1.964 58.113 56.100 0.082 0.000 0.963 37 R CB -0.716 29.686 30.300 0.171 0.000 0.858 37 R HN -0.277 8.010 8.270 0.028 0.000 0.435 38 Y N 0.389 120.725 120.300 0.059 0.000 2.114 38 Y HA -0.464 4.117 4.550 0.053 0.000 0.282 38 Y C 1.914 177.849 175.900 0.059 0.000 1.165 38 Y CA 3.881 62.017 58.100 0.059 0.000 1.148 38 Y CB -0.167 38.331 38.460 0.064 0.000 0.972 38 Y HN -0.236 8.217 8.280 0.289 0.000 0.504 39 C N -2.442 116.885 119.300 0.045 0.000 2.429 39 C HA -0.414 3.958 4.460 -0.147 0.000 0.277 39 C C 2.104 177.048 174.990 -0.076 0.000 1.262 39 C CA 3.862 62.865 59.018 -0.024 0.000 1.733 39 C CB -1.463 26.388 27.740 0.186 0.000 2.010 39 C HN -0.038 8.315 8.230 0.218 0.008 0.483 40 T N -1.257 113.275 114.554 -0.036 0.000 2.867 40 T HA -0.403 3.929 4.350 -0.030 0.000 0.268 40 T C 1.691 176.349 174.700 -0.069 0.000 1.057 40 T CA 3.744 65.821 62.100 -0.038 0.000 1.136 40 T CB -0.336 68.519 68.868 -0.022 0.000 0.874 40 T HN -0.278 7.957 8.240 -0.009 0.000 0.466 41 E N 0.800 120.941 120.200 -0.100 0.000 2.107 41 E HA -0.096 4.217 4.350 -0.061 0.000 0.191 41 E C 2.300 178.810 176.600 -0.152 0.000 0.982 41 E CA 2.564 58.903 56.400 -0.102 0.000 0.809 41 E CB 0.032 29.686 29.700 -0.077 0.000 0.756 41 E HN -0.366 7.912 8.360 -0.102 0.021 0.459 42 V N -8.323 111.425 119.914 -0.277 0.000 3.647 42 V HA 0.216 4.234 4.120 -0.170 0.000 0.279 42 V C -0.151 175.852 176.094 -0.151 0.000 1.314 42 V CA -1.015 61.135 62.300 -0.251 0.000 1.125 42 V CB 0.445 32.012 31.823 -0.426 0.000 0.907 42 V HN -0.441 7.527 8.190 -0.370 0.000 0.434 43 K N -2.939 117.390 120.400 -0.119 0.000 3.161 43 K HA -0.332 3.996 4.320 -0.042 -0.033 0.270 43 K C -0.845 175.736 176.600 -0.031 0.000 1.115 43 K CA 0.920 57.174 56.287 -0.054 0.000 0.789 43 K CB -3.191 29.287 32.500 -0.036 0.000 1.256 43 K HN -0.313 7.801 8.250 -0.139 0.052 0.492 44 I N -5.990 114.559 120.570 -0.034 0.000 2.707 44 I HA 0.304 4.490 4.170 0.026 0.000 0.309 44 I C -0.597 175.557 176.117 0.062 0.000 1.001 44 I CA -2.080 59.233 61.300 0.022 0.000 1.129 44 I CB 1.797 39.823 38.000 0.042 0.000 1.308 44 I HN -0.480 7.685 8.210 -0.075 0.000 0.466 45 S N 1.787 117.542 115.700 0.092 0.000 2.505 45 S HA 0.033 4.575 4.470 0.120 0.000 0.276 45 S C -1.262 173.437 174.600 0.165 0.000 1.274 45 S CA 0.060 58.335 58.200 0.125 0.000 1.053 45 S CB 0.289 63.556 63.200 0.110 0.000 0.919 45 S HN -0.058 8.305 8.310 0.088 0.000 0.490 46 F N 6.239 126.220 119.950 0.052 0.000 2.529 46 F HA -0.121 4.388 4.527 -0.031 0.000 0.365 46 F C -0.383 175.463 175.800 0.077 0.000 1.102 46 F CA 1.075 59.083 58.000 0.014 0.000 1.271 46 F CB 1.012 40.013 39.000 0.003 0.000 1.120 46 F HN 0.100 8.574 8.300 0.290 0.000 0.579 47 H N 3.382 121.815 119.070 -1.061 0.000 3.037 47 H HA 0.123 4.225 4.556 -0.756 0.000 0.355 47 H C -0.894 173.854 175.328 -0.967 0.000 1.263 47 H CA -1.578 53.974 56.048 -0.826 0.000 1.129 47 H CB 1.653 31.211 29.762 -0.341 0.000 1.861 47 H HN -0.434 6.942 8.280 -1.506 0.000 0.546 48 E N 0.681 120.639 120.200 -0.404 0.000 2.265 48 E HA -0.309 3.881 4.350 -0.268 0.000 0.196 48 E C -0.030 176.459 176.600 -0.184 0.000 0.996 48 E CA 2.307 58.562 56.400 -0.242 0.000 0.832 48 E CB -0.389 29.276 29.700 -0.058 0.000 0.756 48 E HN 0.490 8.735 8.360 -0.191 0.000 0.491 49 R N -2.580 117.871 120.500 -0.081 0.000 2.276 49 R HA -0.093 4.183 4.340 -0.106 0.000 0.196 49 R C 0.349 176.536 176.300 -0.188 0.000 0.961 49 R CA -0.027 56.040 56.100 -0.055 0.000 1.024 49 R CB 0.542 30.893 30.300 0.085 0.000 0.940 49 R HN -0.788 7.488 8.270 0.103 0.056 0.480 50 I N 0.088 120.401 120.570 -0.428 0.000 2.648 50 I HA -0.254 3.928 4.170 -0.252 -0.163 0.284 50 I C -0.048 175.944 176.117 -0.209 0.000 1.153 50 I CA 1.294 62.390 61.300 -0.339 0.000 1.426 50 I CB 0.135 37.884 38.000 -0.417 0.000 1.381 50 I HN -0.850 6.923 8.210 -0.655 0.043 0.571 51 R N 5.405 125.807 120.500 -0.164 0.000 2.807 51 R HA 0.358 4.643 4.340 -0.091 0.000 0.276 51 R C -2.009 174.325 176.300 0.057 0.000 0.979 51 R CA -1.968 54.060 56.100 -0.120 0.000 0.928 51 R CB 4.259 34.303 30.300 -0.427 0.000 1.191 51 R HN 0.143 8.325 8.270 -0.146 0.000 0.471 52 L N 0.905 122.219 121.223 0.153 0.000 2.322 52 L HA 0.821 5.452 4.340 0.157 -0.197 0.281 52 L C -1.226 175.860 176.870 0.361 0.000 1.014 52 L CA -1.474 53.483 54.840 0.195 0.000 0.815 52 L CB 1.976 44.095 42.059 0.101 0.000 1.247 52 L HN 0.625 8.936 8.230 0.135 0.000 0.421 53 E N 3.420 123.797 120.200 0.294 0.000 2.171 53 E HA 0.613 5.239 4.350 0.155 -0.184 0.271 53 E C -2.046 174.647 176.600 0.154 0.000 0.916 53 E CA -1.977 54.505 56.400 0.136 0.000 0.774 53 E CB 3.689 33.306 29.700 -0.137 0.000 1.128 53 E HN 0.497 8.998 8.360 0.234 0.000 0.403 54 F N 7.756 127.673 119.950 -0.056 0.000 2.499 54 F HA 0.480 4.981 4.527 -0.042 0.000 0.333 54 F C -0.994 174.759 175.800 -0.078 0.000 1.138 54 F CA -1.835 56.137 58.000 -0.047 0.000 0.945 54 F CB 2.722 41.714 39.000 -0.014 0.000 1.181 54 F HN 0.568 8.953 8.300 0.141 0.000 0.435 55 E N 5.998 125.905 120.200 -0.488 0.000 2.360 55 E HA -0.346 3.775 4.350 -0.381 0.000 0.238 55 E C -0.407 176.002 176.600 -0.319 0.000 1.186 55 E CA 0.790 56.896 56.400 -0.490 0.000 0.719 55 E CB -0.995 28.236 29.700 -0.782 0.000 1.236 55 E HN 0.807 8.969 8.360 -0.330 0.000 0.386 56 G N -6.006 102.632 108.800 -0.270 0.000 2.176 56 G HA2 -0.362 3.415 3.960 -0.304 0.000 0.253 56 G HA3 -0.362 3.448 3.960 -0.250 0.000 0.253 56 G C -1.229 173.454 174.900 -0.362 0.000 0.979 56 G CA 0.004 44.929 45.100 -0.292 0.000 0.641 56 G HN -0.047 8.083 8.290 -0.241 0.015 0.530 57 E N -0.494 119.516 120.200 -0.316 0.000 2.248 57 E HA 0.290 4.424 4.350 -0.361 0.000 0.267 57 E C -0.838 175.651 176.600 -0.186 0.000 0.877 57 E CA -2.214 54.024 56.400 -0.270 0.000 0.759 57 E CB 2.238 31.877 29.700 -0.103 0.000 1.182 57 E HN -0.477 7.564 8.360 -0.256 0.166 0.418 58 W N 1.734 123.058 121.300 0.041 0.000 2.303 58 W HA 0.021 4.850 4.660 0.046 -0.142 0.318 58 W C 0.800 177.354 176.519 0.058 0.000 1.362 58 W CA -0.482 56.889 57.345 0.044 0.000 1.234 58 W CB 0.571 30.048 29.460 0.028 0.000 1.248 58 W HN 0.282 8.336 8.180 -0.210 0.000 0.546 59 L N 3.657 125.080 121.223 0.334 0.000 2.380 59 L HA 0.037 4.488 4.340 0.186 0.000 0.273 59 L C -0.104 176.866 176.870 0.167 0.000 1.138 59 L CA -0.740 54.224 54.840 0.206 0.000 0.832 59 L CB 0.250 42.401 42.059 0.153 0.000 1.124 59 L HN -0.089 8.367 8.230 0.376 0.000 0.454 60 D N 4.007 124.480 120.400 0.122 0.000 2.371 60 D HA 0.128 4.821 4.640 0.088 0.000 0.256 60 D C 0.418 176.758 176.300 0.068 0.000 1.193 60 D CA -2.938 51.115 54.000 0.088 0.000 0.881 60 D CB 1.466 42.309 40.800 0.073 0.000 1.143 60 D HN 0.213 8.654 8.370 0.117 0.000 0.473 61 P HA -0.162 4.294 4.420 0.060 0.000 0.219 61 P C 0.261 177.586 177.300 0.043 0.000 1.146 61 P CA 1.645 64.777 63.100 0.054 0.000 0.808 61 P CB 0.421 32.153 31.700 0.053 0.000 0.779 62 N N -2.955 115.767 118.700 0.038 0.000 2.336 62 N HA -0.027 4.727 4.740 0.022 0.000 0.189 62 N C -0.562 174.966 175.510 0.029 0.000 1.113 62 N CA 0.013 53.079 53.050 0.028 0.000 0.858 62 N CB 0.243 38.744 38.487 0.024 0.000 0.970 62 N HN -0.186 8.492 8.380 0.040 -0.274 0.471 63 D N 1.597 122.020 120.400 0.037 0.000 2.302 63 D HA 0.117 4.777 4.640 0.033 0.000 0.248 63 D C -0.915 175.408 176.300 0.038 0.000 1.094 63 D CA -0.059 53.963 54.000 0.037 0.000 0.897 63 D CB 1.018 41.843 40.800 0.041 0.000 1.200 63 D HN -0.592 7.749 8.370 0.042 0.055 0.429 64 Q N 1.225 121.047 119.800 0.037 0.000 2.395 64 Q HA -0.209 4.319 4.340 0.061 -0.152 0.271 64 Q C 1.895 177.917 176.000 0.036 0.000 1.026 64 Q CA 1.096 56.927 55.803 0.047 0.000 0.900 64 Q CB 0.476 29.240 28.738 0.043 0.000 1.266 64 Q HN 0.463 8.753 8.270 0.033 0.000 0.430 65 V N 4.911 124.849 119.914 0.040 0.000 2.324 65 V HA -0.494 3.621 4.120 -0.009 0.000 0.250 65 V C 1.632 177.720 176.094 -0.010 0.000 1.060 65 V CA 4.362 66.664 62.300 0.004 0.000 1.042 65 V CB -0.546 31.277 31.823 -0.000 0.000 0.650 65 V HN 0.463 8.693 8.190 0.066 0.000 0.450 66 Q N -3.940 115.862 119.800 0.003 0.000 2.297 66 Q HA -0.300 4.038 4.340 -0.005 0.000 0.208 66 Q C 1.471 177.476 176.000 0.008 0.000 0.981 66 Q CA 2.411 58.216 55.803 0.003 0.000 0.876 66 Q CB -0.556 28.187 28.738 0.009 0.000 0.921 66 Q HN -0.234 8.044 8.270 0.014 0.000 0.446 67 S N -0.713 114.995 115.700 0.014 0.000 2.501 67 S HA 0.016 4.499 4.470 0.021 0.000 0.220 67 S C 0.532 175.146 174.600 0.024 0.000 0.997 67 S CA 0.621 58.833 58.200 0.020 0.000 0.919 67 S CB 0.662 63.877 63.200 0.025 0.000 0.778 67 S HN -0.261 7.892 8.310 0.015 0.166 0.523 68 T N -0.014 114.548 114.554 0.013 0.000 2.770 68 T HA 0.039 4.414 4.350 0.042 0.000 0.281 68 T C -0.094 174.617 174.700 0.017 0.000 0.981 68 T CA -1.382 60.728 62.100 0.017 0.000 0.955 68 T CB 1.158 70.013 68.868 -0.022 0.000 1.060 68 T HN -0.693 7.510 8.240 0.004 0.039 0.531 69 E N -1.912 118.323 120.200 0.059 0.000 2.489 69 E HA 0.080 4.476 4.350 0.076 0.000 0.193 69 E C -0.082 176.525 176.600 0.012 0.000 1.057 69 E CA -0.826 55.637 56.400 0.105 0.000 0.866 69 E CB -0.506 29.352 29.700 0.262 0.000 0.916 69 E HN 0.224 8.642 8.360 0.095 0.000 0.500 70 L N 0.235 121.328 121.223 -0.217 0.000 2.485 70 L HA -0.204 3.911 4.340 -0.591 -0.129 0.275 70 L C 0.009 176.787 176.870 -0.152 0.000 1.207 70 L CA 1.118 55.731 54.840 -0.378 0.000 0.855 70 L CB 0.290 42.096 42.059 -0.422 0.000 1.114 70 L HN -0.765 7.271 8.230 -0.205 0.071 0.485 71 E N 1.913 122.042 120.200 -0.117 0.000 2.410 71 E HA 0.193 4.508 4.350 -0.058 0.000 0.269 71 E C -2.000 174.562 176.600 -0.064 0.000 0.937 71 E CA -1.958 54.407 56.400 -0.058 0.000 0.793 71 E CB 3.570 33.263 29.700 -0.012 0.000 1.314 71 E HN 0.134 8.719 8.360 -0.144 -0.311 0.447 72 D N 0.800 121.165 120.400 -0.057 0.000 2.533 72 D HA -0.402 4.200 4.640 -0.063 0.000 0.236 72 D C 0.468 176.744 176.300 -0.040 0.000 1.137 72 D CA 2.712 56.677 54.000 -0.058 0.000 0.867 72 D CB 0.120 40.876 40.800 -0.072 0.000 1.170 72 D HN 0.226 8.562 8.370 -0.056 0.000 0.474 73 E N -0.034 120.145 120.200 -0.035 0.000 3.628 73 E HA -0.473 3.918 4.350 -0.017 -0.051 0.309 73 E C -0.913 175.689 176.600 0.003 0.000 0.839 73 E CA 1.665 58.056 56.400 -0.016 0.000 1.123 73 E CB -2.008 27.683 29.700 -0.015 0.000 1.568 73 E HN 0.500 8.835 8.360 -0.042 0.000 0.440 74 D N -0.337 120.063 120.400 -0.001 0.000 2.360 74 D HA 0.084 4.777 4.640 0.088 0.000 0.242 74 D C -0.861 175.463 176.300 0.039 0.000 1.184 74 D CA 0.731 54.757 54.000 0.042 0.000 0.930 74 D CB 1.001 41.801 40.800 0.001 0.000 1.161 74 D HN -0.506 7.780 8.370 -0.027 0.068 0.447 75 Q N -2.726 117.144 119.800 0.117 0.000 2.365 75 Q HA 0.787 5.333 4.340 0.050 -0.176 0.269 75 Q C -1.065 175.032 176.000 0.161 0.000 1.061 75 Q CA -1.515 54.344 55.803 0.094 0.000 0.816 75 Q CB 3.744 32.526 28.738 0.073 0.000 1.325 75 Q HN 0.066 8.455 8.270 0.198 0.000 0.446 76 V N -4.754 115.213 119.914 0.090 0.000 3.040 76 V HA 0.672 4.994 4.120 0.194 -0.085 0.312 76 V C -2.089 174.033 176.094 0.046 0.000 1.115 76 V CA -3.003 59.362 62.300 0.109 0.000 0.998 76 V CB 3.643 35.501 31.823 0.058 0.000 1.042 76 V HN 0.607 8.825 8.190 0.047 0.000 0.433 77 S N 1.979 117.712 115.700 0.055 0.000 2.462 77 S HA 0.602 5.253 4.470 0.007 -0.176 0.294 77 S C -0.517 174.099 174.600 0.026 0.000 1.144 77 S CA -0.946 57.272 58.200 0.030 0.000 1.088 77 S CB 1.293 64.517 63.200 0.040 0.000 1.009 77 S HN 0.183 8.544 8.310 0.086 0.000 0.484 78 V N 6.439 126.325 119.914 -0.047 0.000 2.406 78 V HA 0.192 4.412 4.120 -0.062 -0.138 0.272 78 V C -0.822 175.281 176.094 0.015 0.000 1.043 78 V CA -0.691 61.559 62.300 -0.083 0.000 0.915 78 V CB -0.275 31.369 31.823 -0.299 0.000 0.988 78 V HN 0.671 8.820 8.190 -0.067 0.000 0.466 79 V N 8.276 128.227 119.914 0.062 0.000 2.378 79 V HA 0.218 4.391 4.120 0.089 0.000 0.288 79 V C -0.963 175.138 176.094 0.013 0.000 1.016 79 V CA -1.275 61.077 62.300 0.087 0.000 0.840 79 V CB 1.054 33.004 31.823 0.211 0.000 0.994 79 V HN 0.528 8.752 8.190 0.057 0.000 0.431 80 L N 0.000 121.243 121.223 0.033 0.000 2.949 80 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 80 L CA 0.000 54.864 54.840 0.041 0.000 0.813 80 L CB 0.000 42.109 42.059 0.084 0.000 0.961 80 L HN 0.000 8.261 8.230 0.052 0.000 0.502