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 2jrh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSDVRIKFEH NGERRIIAFS RPVKYEDVEH KVTTVFGQPL DLHYMNNELS DATA SEQUENCE ILLKNQDDLD KAIDILDRSS SMKSLRILLL SQDRNLEHHH HHH 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 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 1 Q C 0.000 176.016 176.000 0.027 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 S N 2.436 118.153 115.700 0.029 0.000 2.599 2 S HA 0.233 4.726 4.470 0.039 0.000 0.294 2 S C -1.485 173.141 174.600 0.043 0.000 1.094 2 S CA -0.155 58.066 58.200 0.036 0.000 0.931 2 S CB 0.996 64.214 63.200 0.030 0.000 1.093 2 S HN -0.057 8.269 8.310 0.027 0.000 0.488 3 D N 0.363 120.798 120.400 0.057 0.000 5.036 3 D HA -0.364 4.523 4.640 0.086 -0.195 0.231 3 D C -0.797 175.553 176.300 0.084 0.000 1.396 3 D CA 0.902 54.944 54.000 0.069 0.000 1.180 3 D CB 0.213 41.040 40.800 0.045 0.000 0.614 3 D HN 0.220 8.626 8.370 0.061 0.000 0.300 4 V N 3.188 123.180 119.914 0.130 0.000 2.385 4 V HA 0.030 4.210 4.120 0.100 0.000 0.269 4 V C -0.476 175.714 176.094 0.161 0.000 1.043 4 V CA -0.429 61.955 62.300 0.141 0.000 0.906 4 V CB 0.576 32.498 31.823 0.166 0.000 0.995 4 V HN 0.774 8.947 8.190 0.166 0.117 0.467 5 R N 9.080 129.644 120.500 0.108 0.000 2.216 5 R HA 0.119 4.643 4.340 0.100 -0.125 0.332 5 R C -1.225 175.133 176.300 0.098 0.000 1.056 5 R CA -0.078 56.078 56.100 0.095 0.000 0.901 5 R CB 0.375 30.710 30.300 0.058 0.000 1.039 5 R HN 0.456 8.776 8.270 0.084 0.000 0.456 6 I N 6.967 127.618 120.570 0.134 0.000 2.378 6 I HA 0.332 4.498 4.170 -0.007 0.000 0.291 6 I C -1.578 174.539 176.117 -0.000 0.000 0.992 6 I CA -1.035 60.295 61.300 0.050 0.000 1.154 6 I CB 1.888 39.959 38.000 0.118 0.000 1.315 6 I HN 0.819 9.134 8.210 0.176 0.000 0.448 7 K N 6.622 126.961 120.400 -0.102 0.000 2.263 7 K HA 0.568 5.133 4.320 0.082 -0.195 0.272 7 K C -1.108 175.411 176.600 -0.136 0.000 1.033 7 K CA -0.856 55.411 56.287 -0.033 0.000 0.884 7 K CB 1.342 33.837 32.500 -0.008 0.000 1.107 7 K HN -0.164 8.010 8.250 -0.126 0.000 0.460 8 F N 5.141 125.177 119.950 0.143 0.000 2.421 8 F HA 0.664 5.461 4.527 0.113 -0.203 0.337 8 F C -0.374 175.486 175.800 0.100 0.000 1.105 8 F CA -1.234 56.852 58.000 0.143 0.000 1.049 8 F CB 2.860 42.016 39.000 0.260 0.000 1.139 8 F HN 0.417 8.943 8.300 0.376 0.000 0.479 9 E N 2.800 123.129 120.200 0.216 0.000 2.199 9 E HA 0.757 5.429 4.350 0.146 -0.234 0.265 9 E C -2.005 174.655 176.600 0.100 0.000 0.882 9 E CA -1.474 55.001 56.400 0.126 0.000 0.759 9 E CB 3.197 32.931 29.700 0.056 0.000 1.148 9 E HN -0.006 8.480 8.360 0.209 0.000 0.412 10 H N 6.430 125.472 119.070 -0.046 0.000 3.108 10 H HA 0.439 4.918 4.556 -0.130 0.000 0.329 10 H C -0.595 174.709 175.328 -0.040 0.000 0.978 10 H CA -0.325 55.655 56.048 -0.113 0.000 1.413 10 H CB 2.873 32.475 29.762 -0.268 0.000 1.670 10 H HN 0.427 8.791 8.280 0.139 0.000 0.512 11 N N 6.920 125.409 118.700 -0.352 0.000 2.725 11 N HA -0.297 4.303 4.740 -0.234 0.000 0.249 11 N C -0.095 175.345 175.510 -0.116 0.000 1.103 11 N CA 0.283 53.167 53.050 -0.277 0.000 0.707 11 N CB -0.678 37.583 38.487 -0.376 0.000 1.043 11 N HN 0.786 8.983 8.380 -0.305 0.000 0.553 12 G N -4.155 104.606 108.800 -0.065 0.000 2.336 12 G HA2 -0.443 3.618 3.960 -0.021 0.000 0.233 12 G HA3 -0.443 3.501 3.960 -0.027 0.000 0.233 12 G C -0.451 174.457 174.900 0.013 0.000 1.053 12 G CA -0.155 44.931 45.100 -0.024 0.000 0.625 12 G HN -0.152 8.078 8.290 -0.068 0.018 0.511 13 E N 2.360 122.580 120.200 0.033 0.000 2.392 13 E HA 0.012 4.401 4.350 0.064 0.000 0.264 13 E C -1.095 175.574 176.600 0.115 0.000 1.024 13 E CA 0.227 56.676 56.400 0.081 0.000 0.903 13 E CB 1.005 30.778 29.700 0.121 0.000 0.963 13 E HN -0.353 7.913 8.360 0.008 0.099 0.432 14 R N 0.552 121.120 120.500 0.114 0.000 2.637 14 R HA 0.873 5.509 4.340 0.156 -0.201 0.291 14 R C -0.036 176.359 176.300 0.158 0.000 0.963 14 R CA -1.622 54.556 56.100 0.131 0.000 0.901 14 R CB 2.246 32.597 30.300 0.086 0.000 1.160 14 R HN 0.168 8.495 8.270 0.095 0.000 0.457 15 R N 2.550 123.177 120.500 0.211 0.000 2.564 15 R HA 0.359 4.785 4.340 0.143 0.000 0.284 15 R C -1.878 174.549 176.300 0.211 0.000 1.031 15 R CA -0.326 55.899 56.100 0.207 0.000 0.904 15 R CB 3.634 34.090 30.300 0.262 0.000 1.199 15 R HN 0.312 8.727 8.270 0.241 0.000 0.443 16 I N 3.880 124.532 120.570 0.136 0.000 2.330 16 I HA 0.299 4.690 4.170 0.139 -0.137 0.289 16 I C -0.516 175.657 176.117 0.093 0.000 1.001 16 I CA -0.496 60.872 61.300 0.114 0.000 1.193 16 I CB 0.617 38.657 38.000 0.067 0.000 1.345 16 I HN 0.338 8.609 8.210 0.103 0.000 0.461 17 I N 7.848 128.493 120.570 0.126 0.000 2.466 17 I HA 0.299 4.444 4.170 -0.042 0.000 0.289 17 I C -1.609 174.492 176.117 -0.026 0.000 1.026 17 I CA -1.058 60.254 61.300 0.021 0.000 1.078 17 I CB 3.860 41.882 38.000 0.037 0.000 1.249 17 I HN 0.425 8.748 8.210 0.188 0.000 0.429 18 A N 6.140 128.880 122.820 -0.133 0.000 2.303 18 A HA 0.574 5.124 4.320 0.035 -0.209 0.317 18 A C -1.214 176.219 177.584 -0.253 0.000 1.149 18 A CA -1.142 50.845 52.037 -0.084 0.000 0.822 18 A CB 1.784 20.760 19.000 -0.041 0.000 1.131 18 A HN 0.283 8.340 8.150 -0.155 0.000 0.493 19 F N 0.492 120.478 119.950 0.061 0.000 2.556 19 F HA 0.241 4.799 4.527 0.052 0.000 0.314 19 F C -1.333 174.492 175.800 0.042 0.000 1.106 19 F CA -1.086 56.948 58.000 0.056 0.000 0.911 19 F CB 4.929 43.973 39.000 0.073 0.000 1.190 19 F HN 0.274 8.660 8.300 0.207 0.039 0.448 20 S N 3.593 119.442 115.700 0.249 0.000 2.430 20 S HA 0.201 4.742 4.470 0.118 0.000 0.289 20 S C -0.089 174.591 174.600 0.134 0.000 1.143 20 S CA -0.687 57.600 58.200 0.145 0.000 1.067 20 S CB 0.694 63.951 63.200 0.096 0.000 0.964 20 S HN 0.297 8.778 8.310 0.286 0.000 0.485 21 R N 4.539 125.098 120.500 0.097 0.000 2.694 21 R HA 0.093 4.561 4.340 0.064 -0.090 0.268 21 R C -1.502 174.828 176.300 0.050 0.000 1.061 21 R CA -0.901 55.238 56.100 0.065 0.000 1.133 21 R CB -0.451 29.878 30.300 0.049 0.000 1.020 21 R HN 0.337 8.662 8.270 0.091 0.000 0.475 22 P HA 0.118 4.551 4.420 0.023 0.000 0.275 22 P C -1.699 175.616 177.300 0.024 0.000 1.227 22 P CA -0.543 62.572 63.100 0.025 0.000 0.781 22 P CB 0.614 32.322 31.700 0.014 0.000 0.906 23 V N 2.800 122.715 119.914 0.002 0.000 2.384 23 V HA 0.053 4.155 4.120 -0.031 0.000 0.287 23 V C -0.988 175.071 176.094 -0.059 0.000 1.020 23 V CA -0.982 61.290 62.300 -0.047 0.000 0.850 23 V CB 1.530 33.289 31.823 -0.106 0.000 0.987 23 V HN 0.008 8.198 8.190 0.000 0.000 0.436 24 K N 7.088 127.451 120.400 -0.062 0.000 2.159 24 K HA 0.233 4.550 4.320 -0.005 0.000 0.266 24 K C -0.016 176.563 176.600 -0.035 0.000 0.975 24 K CA -1.721 54.548 56.287 -0.030 0.000 0.865 24 K CB 0.901 33.387 32.500 -0.024 0.000 1.087 24 K HN 0.182 8.392 8.250 -0.067 0.000 0.446 25 Y N 5.927 126.165 120.300 -0.103 0.000 2.151 25 Y HA -0.478 4.007 4.550 -0.107 0.000 0.284 25 Y C 1.228 177.081 175.900 -0.079 0.000 1.166 25 Y CA 3.854 61.899 58.100 -0.092 0.000 1.163 25 Y CB 0.481 38.897 38.460 -0.072 0.000 0.974 25 Y HN 0.307 8.838 8.280 0.139 -0.167 0.511 26 E N -1.151 118.984 120.200 -0.108 0.000 2.051 26 E HA -0.472 3.706 4.350 -0.287 0.000 0.192 26 E C 1.504 177.963 176.600 -0.234 0.000 0.991 26 E CA 3.742 60.014 56.400 -0.214 0.000 0.799 26 E CB -0.477 29.134 29.700 -0.148 0.000 0.748 26 E HN 0.157 8.520 8.360 0.020 0.010 0.449 27 D N -1.812 118.500 120.400 -0.146 0.000 2.117 27 D HA -0.267 4.346 4.640 -0.045 0.000 0.197 27 D C 2.070 178.343 176.300 -0.046 0.000 0.987 27 D CA 3.556 57.515 54.000 -0.067 0.000 0.829 27 D CB -0.035 40.750 40.800 -0.026 0.000 0.961 27 D HN -0.117 8.185 8.370 -0.114 0.000 0.460 28 V N 0.073 119.883 119.914 -0.172 0.000 2.295 28 V HA -0.479 3.571 4.120 -0.117 0.000 0.246 28 V C 1.892 177.932 176.094 -0.090 0.000 1.049 28 V CA 4.447 66.625 62.300 -0.203 0.000 1.024 28 V CB -0.703 30.887 31.823 -0.388 0.000 0.648 28 V HN 0.100 8.163 8.190 -0.212 0.000 0.447 29 E N 0.060 120.118 120.200 -0.235 0.000 2.058 29 E HA -0.489 3.766 4.350 -0.159 0.000 0.194 29 E C 2.382 178.979 176.600 -0.005 0.000 0.997 29 E CA 3.803 60.083 56.400 -0.201 0.000 0.801 29 E CB -0.097 29.358 29.700 -0.407 0.000 0.746 29 E HN -0.008 8.127 8.360 -0.374 0.000 0.450 30 H N -0.619 118.386 119.070 -0.109 0.000 2.352 30 H HA -0.366 4.153 4.556 -0.061 0.000 0.299 30 H C 2.178 177.480 175.328 -0.043 0.000 1.097 30 H CA 3.148 59.159 56.048 -0.062 0.000 1.311 30 H CB 0.367 30.103 29.762 -0.044 0.000 1.377 30 H HN -0.188 8.108 8.280 0.027 0.000 0.504 31 K N -0.709 119.752 120.400 0.101 0.000 2.031 31 K HA -0.298 4.024 4.320 0.004 0.000 0.205 31 K C 2.481 179.059 176.600 -0.037 0.000 1.049 31 K CA 3.561 59.876 56.287 0.047 0.000 0.939 31 K CB 0.019 32.614 32.500 0.157 0.000 0.717 31 K HN -0.515 7.804 8.250 0.128 0.007 0.438 32 V N -0.686 119.214 119.914 -0.024 0.000 2.343 32 V HA -0.414 3.557 4.120 -0.248 0.000 0.247 32 V C 1.956 178.016 176.094 -0.057 0.000 1.051 32 V CA 4.126 66.355 62.300 -0.119 0.000 1.036 32 V CB -0.845 30.894 31.823 -0.140 0.000 0.654 32 V HN 0.364 8.575 8.190 0.035 0.000 0.451 33 T N 1.977 116.519 114.554 -0.019 0.000 2.759 33 T HA -0.283 4.089 4.350 0.037 0.000 0.269 33 T C 2.139 176.811 174.700 -0.047 0.000 1.042 33 T CA 4.892 66.990 62.100 -0.003 0.000 1.140 33 T CB -0.084 68.787 68.868 0.005 0.000 0.864 33 T HN 0.521 8.637 8.240 -0.012 0.116 0.455 34 T N 2.714 117.211 114.554 -0.095 0.000 2.857 34 T HA -0.230 4.059 4.350 -0.101 0.000 0.266 34 T C 1.411 176.012 174.700 -0.164 0.000 1.048 34 T CA 4.093 66.120 62.100 -0.121 0.000 1.139 34 T CB -0.165 68.624 68.868 -0.131 0.000 0.874 34 T HN -0.647 7.529 8.240 -0.089 0.010 0.455 35 V N 0.631 120.387 119.914 -0.262 0.000 2.237 35 V HA -0.344 3.568 4.120 -0.347 0.000 0.245 35 V C 1.280 177.081 176.094 -0.489 0.000 1.046 35 V CA 3.018 65.042 62.300 -0.460 0.000 1.007 35 V CB -0.361 31.001 31.823 -0.769 0.000 0.638 35 V HN -0.419 7.543 8.190 -0.240 0.083 0.445 36 F N -2.904 116.945 119.950 -0.169 0.000 2.664 36 F HA 0.045 4.465 4.527 -0.178 0.000 0.296 36 F C 0.431 176.145 175.800 -0.142 0.000 1.125 36 F CA 0.849 58.730 58.000 -0.197 0.000 1.444 36 F CB 0.529 39.339 39.000 -0.317 0.000 1.114 36 F HN -0.335 7.774 8.300 -0.318 0.000 0.576 37 G N -2.079 106.738 108.800 0.028 0.000 2.525 37 G HA2 -0.226 3.706 3.960 -0.018 0.000 0.685 37 G HA3 -0.226 3.745 3.960 0.017 0.000 0.685 37 G C -3.142 171.769 174.900 0.017 0.000 1.290 37 G CA -0.315 44.790 45.100 0.009 0.000 0.915 37 G HN -0.261 7.926 8.290 -0.009 0.097 0.548 38 Q N -1.770 118.036 119.800 0.009 0.000 2.421 38 Q HA 0.505 4.857 4.340 0.020 0.000 0.280 38 Q C -2.233 173.776 176.000 0.015 0.000 1.085 38 Q CA -2.636 53.175 55.803 0.013 0.000 0.807 38 Q CB 0.852 29.593 28.738 0.006 0.000 1.405 38 Q HN -0.078 8.194 8.270 0.004 0.000 0.419 39 P HA 0.252 4.686 4.420 0.024 0.000 0.286 39 P C -1.995 175.323 177.300 0.029 0.000 1.261 39 P CA -0.283 62.832 63.100 0.024 0.000 0.821 39 P CB 1.371 33.085 31.700 0.023 0.000 1.013 40 L N 0.496 121.739 121.223 0.033 0.000 2.376 40 L HA 0.220 4.580 4.340 0.034 0.000 0.258 40 L C -1.128 175.773 176.870 0.052 0.000 1.013 40 L CA -0.843 54.017 54.840 0.033 0.000 0.822 40 L CB 3.949 46.015 42.059 0.012 0.000 1.388 40 L HN 0.024 8.275 8.230 0.035 0.000 0.413 41 D N 1.184 121.622 120.400 0.064 0.000 2.248 41 D HA 0.272 4.970 4.640 0.096 0.000 0.246 41 D C -1.564 174.813 176.300 0.128 0.000 1.027 41 D CA -1.271 52.786 54.000 0.095 0.000 0.853 41 D CB 3.298 44.156 40.800 0.097 0.000 1.243 41 D HN -0.123 8.280 8.370 0.055 0.000 0.462 42 L N 2.673 123.995 121.223 0.165 0.000 2.264 42 L HA 0.107 4.581 4.340 0.223 0.000 0.287 42 L C -1.988 175.017 176.870 0.226 0.000 1.039 42 L CA -0.610 54.362 54.840 0.220 0.000 0.829 42 L CB 0.681 42.903 42.059 0.272 0.000 1.211 42 L HN 0.405 8.730 8.230 0.157 0.000 0.427 43 H N 6.390 125.544 119.070 0.140 0.000 2.488 43 H HA 0.254 4.885 4.556 0.126 0.000 0.322 43 H C -2.551 172.865 175.328 0.147 0.000 1.078 43 H CA -1.350 54.771 56.048 0.121 0.000 1.260 43 H CB 3.166 32.971 29.762 0.071 0.000 1.425 43 H HN 0.064 8.524 8.280 0.300 0.000 0.471 44 Y N 8.789 129.020 120.300 -0.116 0.000 2.352 44 Y HA 0.258 4.860 4.550 0.085 0.000 0.339 44 Y C -2.683 173.200 175.900 -0.028 0.000 0.992 44 Y CA -1.790 56.303 58.100 -0.011 0.000 1.100 44 Y CB 2.636 41.068 38.460 -0.048 0.000 1.192 44 Y HN -0.454 7.718 8.280 -0.180 0.000 0.458 45 M N 5.464 124.757 119.600 -0.512 0.000 2.197 45 M HA 0.466 4.863 4.480 -0.138 0.000 0.301 45 M C -1.843 174.120 176.300 -0.561 0.000 0.987 45 M CA -0.981 54.130 55.300 -0.315 0.000 0.921 45 M CB 2.307 34.896 32.600 -0.018 0.000 1.569 45 M HN -0.433 7.473 8.290 -0.638 0.000 0.431 46 N N 4.564 123.079 118.700 -0.309 0.000 2.132 46 N HA -0.149 4.430 4.740 -0.269 0.000 0.187 46 N C 0.276 175.730 175.510 -0.093 0.000 1.038 46 N CA 2.010 54.965 53.050 -0.159 0.000 0.846 46 N CB 1.173 39.702 38.487 0.069 0.000 1.012 46 N HN 0.111 8.420 8.380 -0.120 0.000 0.429 47 N N -4.727 113.946 118.700 -0.045 0.000 2.511 47 N HA -0.021 4.693 4.740 -0.042 0.000 0.312 47 N C -0.035 175.469 175.510 -0.011 0.000 0.637 47 N CA 0.704 53.737 53.050 -0.029 0.000 0.827 47 N CB 0.409 38.885 38.487 -0.017 0.000 2.277 47 N HN -0.309 8.056 8.380 -0.026 0.000 1.416 48 E N -0.932 119.269 120.200 0.002 0.000 2.372 48 E HA 0.106 4.459 4.350 0.005 0.000 0.201 48 E C -0.701 175.909 176.600 0.017 0.000 0.938 48 E CA 0.434 56.839 56.400 0.008 0.000 0.944 48 E CB 1.261 30.965 29.700 0.008 0.000 0.937 48 E HN 0.027 8.391 8.360 0.006 0.000 0.495 49 L N 0.465 121.703 121.223 0.025 0.000 2.354 49 L HA 0.299 4.658 4.340 0.031 0.000 0.269 49 L C -1.667 175.232 176.870 0.049 0.000 1.005 49 L CA -0.700 54.160 54.840 0.035 0.000 0.819 49 L CB 2.536 44.615 42.059 0.034 0.000 1.311 49 L HN -0.601 7.643 8.230 0.025 0.000 0.423 50 S N 1.475 117.203 115.700 0.046 0.000 2.502 50 S HA 0.482 5.081 4.470 0.047 -0.100 0.304 50 S C -1.003 173.582 174.600 -0.025 0.000 1.097 50 S CA -0.885 57.330 58.200 0.025 0.000 1.045 50 S CB 1.747 64.993 63.200 0.077 0.000 1.019 50 S HN 0.094 8.428 8.310 0.039 0.000 0.481 51 I N 3.999 124.558 120.570 -0.017 0.000 2.498 51 I HA 0.155 4.286 4.170 -0.065 0.000 0.290 51 I C -1.392 174.656 176.117 -0.115 0.000 1.032 51 I CA -0.810 60.458 61.300 -0.053 0.000 1.073 51 I CB 3.208 41.187 38.000 -0.036 0.000 1.251 51 I HN 0.103 8.364 8.210 0.085 0.000 0.426 52 L N 5.681 126.832 121.223 -0.121 0.000 2.278 52 L HA 0.140 4.409 4.340 -0.119 0.000 0.287 52 L C 0.071 176.893 176.870 -0.080 0.000 1.072 52 L CA -0.803 53.980 54.840 -0.095 0.000 0.819 52 L CB 0.119 42.149 42.059 -0.050 0.000 1.176 52 L HN 0.460 8.633 8.230 -0.096 0.000 0.435 53 L N 6.941 128.128 121.223 -0.061 0.000 2.565 53 L HA -0.238 3.938 4.340 -0.274 0.000 0.275 53 L C -0.691 176.107 176.870 -0.120 0.000 1.137 53 L CA 1.444 56.184 54.840 -0.166 0.000 0.915 53 L CB -2.051 39.945 42.059 -0.106 0.000 1.232 53 L HN 0.041 8.269 8.230 -0.003 0.000 0.473 54 K N 3.856 124.144 120.400 -0.186 0.000 2.367 54 K HA 0.101 4.437 4.320 0.026 0.000 0.198 54 K C 0.113 176.641 176.600 -0.120 0.000 1.132 54 K CA 0.723 56.963 56.287 -0.078 0.000 0.941 54 K CB 1.884 34.354 32.500 -0.050 0.000 1.052 54 K HN -0.155 8.221 8.250 -0.232 -0.265 0.507 55 N N -2.582 115.958 118.700 -0.266 0.000 2.697 55 N HA 0.286 4.955 4.740 -0.118 0.000 0.272 55 N C -0.988 174.295 175.510 -0.378 0.000 1.381 55 N CA -0.678 52.237 53.050 -0.225 0.000 0.797 55 N CB 1.960 40.376 38.487 -0.118 0.000 1.523 55 N HN -0.859 7.547 8.380 -0.305 -0.208 0.518 56 Q N -0.176 119.501 119.800 -0.206 0.000 2.234 56 Q HA -0.325 3.882 4.340 -0.222 0.000 0.206 56 Q C 1.281 177.170 176.000 -0.186 0.000 0.980 56 Q CA 3.421 59.121 55.803 -0.173 0.000 0.869 56 Q CB -0.064 28.642 28.738 -0.052 0.000 0.912 56 Q HN 0.569 8.779 8.270 -0.100 0.000 0.436 57 D N -2.515 117.788 120.400 -0.161 0.000 2.123 57 D HA -0.272 4.543 4.640 -0.112 -0.242 0.196 57 D C 2.238 178.431 176.300 -0.179 0.000 0.992 57 D CA 3.952 57.868 54.000 -0.139 0.000 0.833 57 D CB -0.480 40.254 40.800 -0.110 0.000 0.954 57 D HN 0.316 8.571 8.370 -0.146 0.027 0.455 58 D N -0.960 119.296 120.400 -0.240 0.000 2.178 58 D HA -0.195 4.310 4.640 -0.225 0.000 0.202 58 D C 2.101 178.206 176.300 -0.326 0.000 0.974 58 D CA 2.628 56.462 54.000 -0.276 0.000 0.841 58 D CB -0.136 40.482 40.800 -0.304 0.000 0.953 58 D HN -0.580 7.634 8.370 -0.260 0.000 0.478 59 L N -0.539 120.481 121.223 -0.339 0.000 2.017 59 L HA -0.301 3.862 4.340 -0.295 0.000 0.208 59 L C 0.952 177.706 176.870 -0.194 0.000 1.073 59 L CA 3.128 57.807 54.840 -0.268 0.000 0.745 59 L CB 0.023 41.965 42.059 -0.196 0.000 0.894 59 L HN -0.797 7.087 8.230 -0.372 0.124 0.432 60 D N -2.265 118.042 120.400 -0.155 0.000 2.183 60 D HA -0.342 4.243 4.640 -0.092 0.000 0.203 60 D C 2.345 178.573 176.300 -0.119 0.000 0.969 60 D CA 3.152 57.086 54.000 -0.111 0.000 0.842 60 D CB -0.638 40.112 40.800 -0.083 0.000 0.957 60 D HN -0.210 8.063 8.370 -0.161 0.000 0.484 61 K N -0.441 119.868 120.400 -0.151 0.000 2.097 61 K HA -0.308 3.953 4.320 -0.100 0.000 0.206 61 K C 2.050 178.552 176.600 -0.164 0.000 1.049 61 K CA 3.071 59.273 56.287 -0.141 0.000 0.933 61 K CB -0.024 32.386 32.500 -0.150 0.000 0.717 61 K HN -0.462 7.585 8.250 -0.171 0.101 0.442 62 A N -0.833 121.821 122.820 -0.276 0.000 1.898 62 A HA -0.202 3.935 4.320 -0.305 0.000 0.216 62 A C 2.168 179.684 177.584 -0.114 0.000 1.181 62 A CA 2.950 54.782 52.037 -0.341 0.000 0.620 62 A CB -0.616 17.933 19.000 -0.752 0.000 0.819 62 A HN -0.575 7.377 8.150 -0.312 0.011 0.442 63 I N -2.179 118.332 120.570 -0.097 0.000 2.252 63 I HA -0.468 3.697 4.170 -0.007 0.000 0.245 63 I C 1.733 177.838 176.117 -0.021 0.000 1.102 63 I CA 1.741 63.020 61.300 -0.036 0.000 1.385 63 I CB -1.697 36.282 38.000 -0.035 0.000 1.064 63 I HN -0.667 7.463 8.210 -0.134 0.000 0.414 64 D N 0.674 121.053 120.400 -0.036 0.000 2.104 64 D HA -0.302 4.327 4.640 -0.017 0.000 0.194 64 D C 2.871 179.166 176.300 -0.008 0.000 0.994 64 D CA 4.046 58.032 54.000 -0.023 0.000 0.830 64 D CB 0.072 40.852 40.800 -0.033 0.000 0.959 64 D HN -0.264 8.071 8.370 -0.059 0.000 0.452 65 I N -1.143 119.425 120.570 -0.003 0.000 2.315 65 I HA -0.436 3.741 4.170 0.013 0.000 0.248 65 I C 2.118 178.255 176.117 0.032 0.000 1.117 65 I CA 3.280 64.592 61.300 0.020 0.000 1.404 65 I CB 0.036 38.062 38.000 0.042 0.000 1.071 65 I HN -0.715 7.484 8.210 -0.018 0.000 0.419 66 L N -0.835 120.411 121.223 0.040 0.000 2.046 66 L HA -0.383 3.986 4.340 0.049 0.000 0.208 66 L C 1.660 178.545 176.870 0.026 0.000 1.077 66 L CA 3.396 58.262 54.840 0.043 0.000 0.747 66 L CB -0.309 41.782 42.059 0.054 0.000 0.896 66 L HN -0.528 7.644 8.230 0.035 0.079 0.432 67 D N -1.588 118.823 120.400 0.017 0.000 2.123 67 D HA -0.280 4.369 4.640 0.014 0.000 0.196 67 D C 1.588 177.894 176.300 0.011 0.000 0.992 67 D CA 3.066 57.073 54.000 0.012 0.000 0.833 67 D CB 0.217 41.020 40.800 0.006 0.000 0.954 67 D HN 0.081 8.459 8.370 0.014 0.000 0.455 68 R N -3.339 117.167 120.500 0.010 0.000 2.120 68 R HA -0.167 4.177 4.340 0.006 0.000 0.234 68 R C -0.058 176.248 176.300 0.011 0.000 1.123 68 R CA 1.361 57.466 56.100 0.009 0.000 0.975 68 R CB 0.239 30.543 30.300 0.008 0.000 0.866 68 R HN -0.733 7.543 8.270 0.010 0.000 0.446 69 S N -3.193 112.516 115.700 0.014 0.000 2.580 69 S HA 0.005 4.482 4.470 0.012 0.000 0.274 69 S C 1.064 175.672 174.600 0.013 0.000 1.329 69 S CA -0.846 57.362 58.200 0.014 0.000 1.036 69 S CB 1.302 64.512 63.200 0.018 0.000 0.919 69 S HN -0.763 7.428 8.310 0.017 0.130 0.515 70 S N 5.406 121.112 115.700 0.010 0.000 2.481 70 S HA -0.095 4.381 4.470 0.010 0.000 0.231 70 S C 0.303 174.910 174.600 0.010 0.000 0.996 70 S CA 1.460 59.665 58.200 0.009 0.000 0.942 70 S CB -0.315 62.889 63.200 0.007 0.000 0.768 70 S HN 0.456 8.771 8.310 0.009 0.000 0.520 71 S N -0.469 115.238 115.700 0.011 0.000 2.667 71 S HA 0.061 4.538 4.470 0.011 0.000 0.251 71 S C -0.343 174.266 174.600 0.016 0.000 1.075 71 S CA -0.541 57.665 58.200 0.011 0.000 1.130 71 S CB -0.142 63.063 63.200 0.008 0.000 0.795 71 S HN -0.663 7.611 8.310 0.011 0.043 0.462 72 M N 3.620 123.230 119.600 0.018 0.000 3.042 72 M HA 0.009 4.505 4.480 0.027 0.000 0.283 72 M C -1.592 174.723 176.300 0.024 0.000 1.473 72 M CA 0.625 55.939 55.300 0.023 0.000 1.583 72 M CB -1.744 30.869 32.600 0.021 0.000 1.221 72 M HN -0.075 8.124 8.290 0.016 0.101 0.518 73 K N 3.179 123.593 120.400 0.025 0.000 2.757 73 K HA 0.134 4.471 4.320 0.029 0.000 0.201 73 K C -0.276 176.343 176.600 0.031 0.000 1.495 73 K CA 0.323 56.626 56.287 0.026 0.000 1.090 73 K CB 2.311 34.823 32.500 0.021 0.000 1.796 73 K HN 0.066 8.308 8.250 0.024 0.023 0.523 74 S N -1.644 114.071 115.700 0.025 0.000 2.704 74 S HA 0.876 5.618 4.470 0.031 -0.254 0.305 74 S C -0.134 174.475 174.600 0.016 0.000 1.107 74 S CA -1.534 56.678 58.200 0.021 0.000 0.993 74 S CB 2.314 65.520 63.200 0.011 0.000 1.110 74 S HN -0.339 7.983 8.310 0.019 0.000 0.534 75 L N -0.209 121.013 121.223 -0.002 0.000 2.365 75 L HA 0.270 4.628 4.340 0.030 0.000 0.273 75 L C -0.584 176.244 176.870 -0.071 0.000 1.000 75 L CA -0.342 54.497 54.840 -0.001 0.000 0.819 75 L CB 3.398 45.473 42.059 0.027 0.000 1.284 75 L HN -0.012 8.210 8.230 -0.013 0.000 0.418 76 R N 4.252 124.696 120.500 -0.094 0.000 2.565 76 R HA 0.122 4.391 4.340 -0.118 0.000 0.286 76 R C -1.305 174.887 176.300 -0.181 0.000 1.256 76 R CA -0.117 55.894 56.100 -0.148 0.000 1.238 76 R CB -0.491 29.708 30.300 -0.168 0.000 1.153 76 R HN 0.500 8.723 8.270 -0.078 0.000 0.553 77 I N 3.535 124.015 120.570 -0.150 0.000 2.382 77 I HA 0.277 4.457 4.170 0.016 0.000 0.286 77 I C -2.224 173.902 176.117 0.015 0.000 1.002 77 I CA -0.892 60.373 61.300 -0.058 0.000 1.135 77 I CB 1.910 39.841 38.000 -0.115 0.000 1.288 77 I HN -0.451 7.633 8.210 -0.211 0.000 0.448 78 L N 7.723 129.005 121.223 0.098 0.000 2.296 78 L HA 0.486 4.886 4.340 0.101 0.000 0.286 78 L C -2.059 174.900 176.870 0.148 0.000 1.023 78 L CA -1.445 53.454 54.840 0.099 0.000 0.812 78 L CB 3.176 45.244 42.059 0.015 0.000 1.223 78 L HN 0.289 8.597 8.230 0.130 0.000 0.421 79 L N 2.763 124.052 121.223 0.111 0.000 2.329 79 L HA 0.837 5.381 4.340 0.124 -0.130 0.279 79 L C -1.898 175.008 176.870 0.059 0.000 1.014 79 L CA -1.393 53.486 54.840 0.065 0.000 0.814 79 L CB 1.580 43.610 42.059 -0.049 0.000 1.257 79 L HN -0.285 7.998 8.230 0.088 0.000 0.424 80 L N -0.320 120.947 121.223 0.072 0.000 2.409 80 L HA 0.546 4.987 4.340 0.170 0.000 0.262 80 L C 0.129 177.045 176.870 0.078 0.000 0.992 80 L CA -1.169 53.726 54.840 0.091 0.000 0.817 80 L CB 3.283 45.366 42.059 0.040 0.000 1.350 80 L HN -0.291 7.986 8.230 0.078 0.000 0.411 81 S N 0.722 116.483 115.700 0.101 0.000 2.576 81 S HA -0.007 4.499 4.470 0.060 0.000 0.276 81 S C 0.216 174.847 174.600 0.052 0.000 1.339 81 S CA 0.034 58.279 58.200 0.075 0.000 1.039 81 S CB 0.555 63.811 63.200 0.094 0.000 0.902 81 S HN 0.396 8.791 8.310 0.142 0.000 0.516 82 Q N 2.534 122.360 119.800 0.044 0.000 2.482 82 Q HA -0.087 4.276 4.340 0.038 0.000 0.209 82 Q C -0.924 175.093 176.000 0.029 0.000 0.961 82 Q CA -0.307 55.518 55.803 0.036 0.000 0.945 82 Q CB 0.351 29.110 28.738 0.035 0.000 1.012 82 Q HN 0.823 9.119 8.270 0.043 0.000 0.515 83 D N -3.098 117.320 120.400 0.029 0.000 10.050 83 D HA -0.281 4.374 4.640 0.025 0.000 0.307 83 D C -1.359 174.952 176.300 0.019 0.000 2.837 83 D CA 1.112 55.126 54.000 0.023 0.000 2.563 83 D CB 0.705 41.516 40.800 0.017 0.000 1.087 83 D HN -0.103 8.191 8.370 0.036 0.098 0.825 84 R N 0.168 120.679 120.500 0.018 0.000 1.156 84 R HA -0.277 4.072 4.340 0.015 0.000 0.422 84 R C -1.666 174.641 176.300 0.012 0.000 1.346 84 R CA 0.301 56.410 56.100 0.015 0.000 1.139 84 R CB -0.084 30.224 30.300 0.013 0.000 3.355 84 R HN 0.251 8.533 8.270 0.020 0.000 0.502 85 N N 0.552 119.258 118.700 0.009 0.000 2.443 85 N HA 0.049 4.791 4.740 0.003 0.000 0.293 85 N C -0.665 174.838 175.510 -0.013 0.000 1.159 85 N CA -0.856 52.195 53.050 0.003 0.000 0.904 85 N CB 0.678 39.170 38.487 0.008 0.000 1.214 85 N HN 0.039 8.426 8.380 0.011 0.000 0.513 86 L N 0.227 121.432 121.223 -0.031 0.000 2.283 86 L HA 0.147 4.436 4.340 -0.085 0.000 0.281 86 L C -0.558 176.255 176.870 -0.094 0.000 1.033 86 L CA 0.094 54.886 54.840 -0.080 0.000 0.848 86 L CB 0.260 42.262 42.059 -0.094 0.000 1.226 86 L HN 0.169 8.386 8.230 -0.022 0.000 0.429 87 E N 3.174 123.328 120.200 -0.078 0.000 3.364 87 E HA 0.050 4.382 4.350 -0.030 0.000 0.305 87 E C -0.992 175.679 176.600 0.119 0.000 1.141 87 E CA -0.691 55.709 56.400 0.001 0.000 1.079 87 E CB -0.213 29.514 29.700 0.045 0.000 1.343 87 E HN 0.443 8.766 8.360 -0.062 0.000 0.391 88 H N -0.832 118.269 119.070 0.052 0.000 2.730 88 H HA 0.275 4.847 4.556 0.027 0.000 0.376 88 H C -0.600 174.767 175.328 0.065 0.000 1.299 88 H CA -1.292 54.782 56.048 0.042 0.000 1.447 88 H CB 0.298 30.085 29.762 0.041 0.000 1.493 88 H HN -0.075 8.008 8.280 -0.328 0.000 0.619 89 H N -0.431 118.608 119.070 -0.053 0.000 2.162 89 H HA 0.089 4.645 4.556 0.001 0.000 0.228 89 H C -0.765 174.481 175.328 -0.136 0.000 0.941 89 H CA 0.140 56.122 56.048 -0.110 0.000 1.213 89 H CB 0.934 30.583 29.762 -0.188 0.000 1.318 89 H HN 0.580 8.873 8.280 0.023 0.000 0.496 90 H N -2.577 116.423 119.070 -0.117 0.000 3.042 90 H HA 0.260 4.727 4.556 -0.149 0.000 0.346 90 H C -1.388 173.788 175.328 -0.253 0.000 1.294 90 H CA -0.560 55.395 56.048 -0.154 0.000 1.141 90 H CB 1.478 31.194 29.762 -0.078 0.000 1.872 90 H HN -0.239 7.650 8.280 -0.651 0.000 0.541 91 H N -0.699 118.466 119.070 0.159 0.000 3.037 91 H HA 0.262 4.897 4.556 0.132 0.000 0.336 91 H C -0.315 175.169 175.328 0.260 0.000 1.323 91 H CA -0.676 55.478 56.048 0.176 0.000 1.159 91 H CB 2.175 32.041 29.762 0.174 0.000 1.882 91 H HN 0.347 8.747 8.280 0.200 0.000 0.535 92 H N -0.355 118.876 119.070 0.268 0.000 2.707 92 H HA 0.158 4.788 4.556 0.124 0.000 0.359 92 H C -0.135 175.340 175.328 0.246 0.000 1.113 92 H CA -0.280 55.873 56.048 0.174 0.000 1.422 92 H CB 0.801 30.636 29.762 0.122 0.000 1.443 92 H HN 0.069 8.663 8.280 0.524 0.000 0.591 93 H N 0.000 119.104 119.070 0.056 0.000 2.539 93 H HA 0.000 4.538 4.556 -0.031 0.000 0.296 93 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 93 H CB 0.000 29.765 29.762 0.004 0.000 1.292 93 H HN 0.000 8.430 8.280 0.249 0.000 0.496