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 3g3p_1_B DATA FIRST_RESID 38 DATA SEQUENCE PSLYRVLILN DDYTPAEFVV YVLERFFNKS REDATRIMLH VHQNGVGVCG DATA SEQUENCE VYTYEVAETK VAQVIDSARR HQHPLQCTME KD 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 38 P HA 0.000 4.456 4.420 0.059 0.000 0.216 38 P C 0.000 177.343 177.300 0.072 0.000 1.155 38 P CA 0.000 63.135 63.100 0.058 0.000 0.800 38 P CB 0.000 31.736 31.700 0.060 0.000 0.726 39 S N 3.469 119.226 115.700 0.095 0.000 2.448 39 S HA 0.049 4.549 4.470 0.050 0.000 0.279 39 S C -0.275 174.443 174.600 0.197 0.000 1.195 39 S CA -0.326 57.931 58.200 0.096 0.000 1.051 39 S CB 0.310 63.552 63.200 0.070 0.000 0.948 39 S HN -0.048 8.322 8.310 0.099 0.000 0.493 40 L N 2.341 123.640 121.223 0.126 0.000 2.431 40 L HA 0.177 4.792 4.340 0.345 -0.068 0.260 40 L C -0.640 176.326 176.870 0.160 0.000 1.098 40 L CA -0.599 54.370 54.840 0.215 0.000 0.800 40 L CB 1.340 43.461 42.059 0.103 0.000 1.210 40 L HN 0.167 8.429 8.230 0.054 0.000 0.465 41 Y N -1.846 118.515 120.300 0.102 0.000 2.406 41 Y HA 0.461 5.260 4.550 0.090 -0.195 0.340 41 Y C -1.256 174.695 175.900 0.084 0.000 0.975 41 Y CA -1.135 57.026 58.100 0.102 0.000 1.056 41 Y CB 3.564 42.099 38.460 0.125 0.000 1.210 41 Y HN 0.648 9.161 8.280 0.388 0.000 0.448 42 R N 1.615 122.194 120.500 0.131 0.000 2.410 42 R HA 0.694 5.276 4.340 0.079 -0.195 0.288 42 R C -1.237 175.143 176.300 0.132 0.000 1.051 42 R CA -1.688 54.464 56.100 0.087 0.000 1.021 42 R CB 1.883 32.185 30.300 0.004 0.000 1.032 42 R HN 0.565 8.872 8.270 0.062 0.000 0.481 43 V N 3.306 123.302 119.914 0.137 0.000 2.427 43 V HA 0.424 4.758 4.120 0.120 -0.141 0.286 43 V C -1.497 174.585 176.094 -0.019 0.000 1.034 43 V CA -0.786 61.583 62.300 0.115 0.000 0.893 43 V CB 1.470 33.448 31.823 0.259 0.000 0.982 43 V HN 0.087 8.361 8.190 0.139 0.000 0.452 44 L N 5.756 126.975 121.223 -0.006 0.000 2.354 44 L HA 0.962 5.463 4.340 -0.065 -0.200 0.269 44 L C -0.857 175.998 176.870 -0.024 0.000 1.005 44 L CA -1.938 52.883 54.840 -0.031 0.000 0.819 44 L CB 3.404 45.467 42.059 0.006 0.000 1.311 44 L HN 0.571 8.817 8.230 0.027 0.000 0.423 45 I N 0.382 120.932 120.570 -0.034 0.000 2.493 45 I HA 0.488 4.823 4.170 0.025 -0.150 0.298 45 I C -1.358 174.776 176.117 0.028 0.000 0.998 45 I CA -1.432 59.871 61.300 0.006 0.000 1.137 45 I CB 3.503 41.503 38.000 -0.000 0.000 1.310 45 I HN -0.122 8.057 8.210 -0.052 0.000 0.445 46 L N 2.959 124.208 121.223 0.044 0.000 2.334 46 L HA 0.448 4.945 4.340 0.033 -0.137 0.275 46 L C -0.324 176.576 176.870 0.050 0.000 1.036 46 L CA -2.190 52.675 54.840 0.042 0.000 0.807 46 L CB 0.505 42.590 42.059 0.043 0.000 1.231 46 L HN -0.065 8.197 8.230 0.054 0.000 0.438 47 N N 2.811 121.530 118.700 0.031 0.000 2.508 47 N HA -0.109 4.661 4.740 0.050 0.000 0.264 47 N C -1.641 173.887 175.510 0.029 0.000 1.216 47 N CA 0.937 54.004 53.050 0.027 0.000 0.943 47 N CB 1.227 39.702 38.487 -0.021 0.000 1.113 47 N HN -0.058 8.226 8.380 0.016 0.105 0.447 48 D N 1.142 121.563 120.400 0.036 0.000 2.615 48 D HA 0.058 4.688 4.640 -0.017 0.000 0.267 48 D C -1.278 174.978 176.300 -0.074 0.000 1.236 48 D CA -1.072 52.936 54.000 0.013 0.000 0.839 48 D CB 2.593 43.471 40.800 0.130 0.000 1.380 48 D HN -0.192 8.208 8.370 0.050 0.000 0.433 49 D N -2.372 117.847 120.400 -0.302 0.000 2.328 49 D HA 0.082 4.598 4.640 -0.208 0.000 0.221 49 D C -0.833 175.201 176.300 -0.443 0.000 1.072 49 D CA 0.849 54.604 54.000 -0.408 0.000 0.850 49 D CB 0.021 40.499 40.800 -0.536 0.000 0.922 49 D HN 0.360 8.479 8.370 -0.418 0.000 0.516 50 Y N -2.391 117.933 120.300 0.039 0.000 2.609 50 Y HA 0.123 4.694 4.550 0.035 0.000 0.281 50 Y C 0.925 176.827 175.900 0.004 0.000 1.132 50 Y CA 0.493 58.614 58.100 0.036 0.000 1.264 50 Y CB 1.253 39.744 38.460 0.051 0.000 1.325 50 Y HN 0.089 8.634 8.280 -0.033 -0.285 0.514 51 T N 4.324 118.962 114.554 0.139 0.000 2.799 51 T HA 0.146 4.349 4.350 -0.245 0.000 0.296 51 T C -1.925 172.729 174.700 -0.078 0.000 0.947 51 T CA -0.428 61.639 62.100 -0.054 0.000 1.141 51 T CB -0.183 68.720 68.868 0.060 0.000 0.891 51 T HN -0.239 8.467 8.240 0.171 -0.364 0.533 52 P HA 0.046 4.448 4.420 -0.030 0.000 0.268 52 P C -0.198 177.111 177.300 0.015 0.000 1.205 52 P CA -0.394 62.668 63.100 -0.064 0.000 0.771 52 P CB 0.640 32.299 31.700 -0.068 0.000 0.858 53 A N 5.604 128.431 122.820 0.011 0.000 1.917 53 A HA -0.327 4.006 4.320 0.020 0.000 0.219 53 A C 2.127 179.738 177.584 0.044 0.000 1.182 53 A CA 3.378 55.422 52.037 0.012 0.000 0.633 53 A CB -0.381 18.594 19.000 -0.042 0.000 0.819 53 A HN 0.498 8.644 8.150 -0.007 0.000 0.448 54 E N -2.720 117.513 120.200 0.056 0.000 2.204 54 E HA -0.241 4.147 4.350 0.062 0.000 0.194 54 E C 2.208 178.890 176.600 0.137 0.000 0.989 54 E CA 2.436 58.884 56.400 0.080 0.000 0.824 54 E CB -0.388 29.355 29.700 0.071 0.000 0.756 54 E HN 0.439 8.818 8.360 0.045 0.009 0.477 55 F N 1.248 121.199 119.950 0.003 0.000 2.206 55 F HA -0.244 4.321 4.527 0.063 0.000 0.298 55 F C 0.920 176.801 175.800 0.136 0.000 1.090 55 F CA 3.040 61.063 58.000 0.038 0.000 1.323 55 F CB 0.340 39.288 39.000 -0.087 0.000 1.028 55 F HN -0.648 7.670 8.300 0.220 0.114 0.492 56 V N -0.082 119.863 119.914 0.053 0.000 2.343 56 V HA -0.619 3.466 4.120 -0.058 0.000 0.247 56 V C 1.655 177.734 176.094 -0.025 0.000 1.051 56 V CA 4.867 67.163 62.300 -0.007 0.000 1.036 56 V CB -0.185 31.675 31.823 0.062 0.000 0.654 56 V HN -0.701 7.571 8.190 0.137 0.000 0.451 57 V N 0.035 119.957 119.914 0.013 0.000 2.343 57 V HA -0.552 3.575 4.120 0.011 0.000 0.247 57 V C 1.599 177.698 176.094 0.008 0.000 1.051 57 V CA 4.531 66.842 62.300 0.018 0.000 1.036 57 V CB -0.163 31.680 31.823 0.034 0.000 0.654 57 V HN -0.489 7.721 8.190 0.033 0.000 0.451 58 Y N 0.826 121.047 120.300 -0.132 0.000 2.128 58 Y HA -0.372 4.111 4.550 -0.111 0.000 0.284 58 Y C 1.743 177.518 175.900 -0.207 0.000 1.154 58 Y CA 3.201 61.199 58.100 -0.171 0.000 1.149 58 Y CB -0.133 38.212 38.460 -0.191 0.000 0.976 58 Y HN -0.548 7.804 8.280 0.119 0.000 0.505 59 V N -0.953 118.772 119.914 -0.315 0.000 2.343 59 V HA -0.614 3.387 4.120 -0.197 0.000 0.247 59 V C 1.807 177.954 176.094 0.088 0.000 1.051 59 V CA 4.594 66.800 62.300 -0.158 0.000 1.036 59 V CB -0.145 31.621 31.823 -0.096 0.000 0.654 59 V HN -0.215 7.805 8.190 -0.284 0.000 0.451 60 L N -1.639 119.638 121.223 0.090 0.000 2.093 60 L HA -0.425 4.205 4.340 0.485 0.000 0.208 60 L C 2.281 179.219 176.870 0.113 0.000 1.085 60 L CA 3.313 58.279 54.840 0.211 0.000 0.755 60 L CB -0.439 41.664 42.059 0.074 0.000 0.904 60 L HN -0.445 7.794 8.230 0.015 0.000 0.435 61 E N -1.517 118.650 120.200 -0.054 0.000 2.107 61 E HA -0.248 4.220 4.350 -0.050 -0.148 0.191 61 E C 2.326 178.783 176.600 -0.237 0.000 0.982 61 E CA 2.550 58.883 56.400 -0.112 0.000 0.809 61 E CB -0.042 29.587 29.700 -0.118 0.000 0.756 61 E HN -0.416 7.888 8.360 -0.092 0.000 0.459 62 R N -1.177 119.043 120.500 -0.467 0.000 2.075 62 R HA -0.138 3.837 4.340 -0.608 0.000 0.226 62 R C 1.698 177.525 176.300 -0.787 0.000 1.114 62 R CA 2.233 57.873 56.100 -0.767 0.000 0.972 62 R CB 0.022 29.525 30.300 -1.329 0.000 0.869 62 R HN -0.346 7.619 8.270 -0.508 0.000 0.437 63 F N -6.523 113.212 119.950 -0.358 0.000 2.720 63 F HA 0.071 4.309 4.527 -0.481 0.000 0.301 63 F C -0.645 174.680 175.800 -0.793 0.000 1.103 63 F CA 1.180 58.820 58.000 -0.600 0.000 1.291 63 F CB 1.840 40.356 39.000 -0.807 0.000 1.086 63 F HN -0.284 7.852 8.300 -0.272 0.000 0.592 64 F N -3.348 116.651 119.950 0.082 0.000 2.775 64 F HA 0.479 5.120 4.527 0.191 0.000 0.313 64 F C -0.545 175.295 175.800 0.067 0.000 1.121 64 F CA -1.148 56.925 58.000 0.121 0.000 1.206 64 F CB 1.169 40.244 39.000 0.126 0.000 1.052 64 F HN -0.833 7.513 8.300 0.076 0.000 0.524 65 N N -0.838 117.922 118.700 0.100 0.000 2.708 65 N HA -0.451 4.287 4.740 -0.004 0.000 0.249 65 N C -1.037 174.506 175.510 0.056 0.000 1.097 65 N CA 1.108 54.187 53.050 0.048 0.000 0.710 65 N CB -1.027 37.497 38.487 0.061 0.000 1.032 65 N HN -0.095 8.296 8.380 0.018 0.000 0.551 66 K N -1.727 118.714 120.400 0.067 0.000 2.249 66 K HA 0.221 4.567 4.320 0.042 0.000 0.280 66 K C 0.433 177.040 176.600 0.012 0.000 1.033 66 K CA -1.562 54.751 56.287 0.044 0.000 0.946 66 K CB 0.463 32.994 32.500 0.052 0.000 1.005 66 K HN -0.787 7.495 8.250 0.083 0.018 0.469 67 S N 2.895 118.599 115.700 0.006 0.000 2.580 67 S HA -0.165 4.302 4.470 -0.004 0.000 0.266 67 S C 0.977 175.577 174.600 -0.001 0.000 1.354 67 S CA 0.090 58.289 58.200 -0.001 0.000 1.008 67 S CB 1.177 64.377 63.200 -0.001 0.000 0.898 67 S HN 0.398 8.713 8.310 0.008 0.000 0.555 68 R N 2.498 122.997 120.500 -0.001 0.000 2.091 68 R HA -0.269 4.263 4.340 0.002 -0.191 0.238 68 R C 2.479 178.780 176.300 0.003 0.000 1.136 68 R CA 3.113 59.214 56.100 0.002 0.000 0.959 68 R CB -0.741 29.562 30.300 0.004 0.000 0.856 68 R HN 0.660 8.928 8.270 -0.002 0.000 0.437 69 E N -2.448 117.752 120.200 0.001 0.000 2.051 69 E HA -0.251 4.100 4.350 0.002 0.000 0.192 69 E C 2.323 178.922 176.600 -0.001 0.000 0.991 69 E CA 3.233 59.633 56.400 0.000 0.000 0.799 69 E CB -0.924 28.775 29.700 -0.001 0.000 0.748 69 E HN 0.294 8.654 8.360 0.000 0.000 0.449 70 D N -0.429 119.969 120.400 -0.003 0.000 2.117 70 D HA -0.251 4.381 4.640 -0.012 0.000 0.198 70 D C 2.347 178.643 176.300 -0.006 0.000 0.982 70 D CA 3.072 57.067 54.000 -0.008 0.000 0.828 70 D CB -0.508 40.286 40.800 -0.009 0.000 0.967 70 D HN -0.534 7.835 8.370 -0.003 0.000 0.464 71 A N -0.356 122.465 122.820 0.001 0.000 1.902 71 A HA -0.353 3.968 4.320 0.002 0.000 0.217 71 A C 1.974 179.562 177.584 0.006 0.000 1.181 71 A CA 3.435 55.475 52.037 0.004 0.000 0.623 71 A CB -0.595 18.409 19.000 0.007 0.000 0.818 71 A HN 0.164 8.315 8.150 0.002 0.000 0.443 72 T N 0.427 114.985 114.554 0.007 0.000 2.777 72 T HA -0.349 4.007 4.350 0.009 0.000 0.266 72 T C 2.031 176.740 174.700 0.015 0.000 1.040 72 T CA 4.982 67.087 62.100 0.009 0.000 1.141 72 T CB -0.387 68.484 68.868 0.006 0.000 0.868 72 T HN -0.320 7.923 8.240 0.005 0.000 0.444 73 R N 0.438 120.946 120.500 0.013 0.000 2.075 73 R HA -0.307 4.053 4.340 0.033 0.000 0.232 73 R C 2.604 178.931 176.300 0.044 0.000 1.126 73 R CA 3.635 59.750 56.100 0.025 0.000 0.963 73 R CB -0.291 30.015 30.300 0.009 0.000 0.858 73 R HN -0.459 7.815 8.270 0.007 0.000 0.435 74 I N 0.634 121.214 120.570 0.017 0.000 2.252 74 I HA -0.521 3.663 4.170 0.023 0.000 0.245 74 I C 1.512 177.669 176.117 0.066 0.000 1.102 74 I CA 4.324 65.636 61.300 0.020 0.000 1.385 74 I CB -0.007 37.971 38.000 -0.038 0.000 1.064 74 I HN -0.091 8.120 8.210 0.002 0.000 0.414 75 M N 1.049 120.675 119.600 0.044 0.000 2.108 75 M HA -0.475 4.038 4.480 0.054 0.000 0.261 75 M C 1.590 177.938 176.300 0.080 0.000 1.066 75 M CA 2.992 58.324 55.300 0.052 0.000 1.107 75 M CB -0.397 32.220 32.600 0.028 0.000 1.356 75 M HN -0.431 7.876 8.290 0.028 0.000 0.406 76 L N -3.051 118.215 121.223 0.072 0.000 2.141 76 L HA -0.448 3.935 4.340 0.071 0.000 0.209 76 L C 2.044 178.990 176.870 0.126 0.000 1.094 76 L CA 2.849 57.739 54.840 0.083 0.000 0.763 76 L CB -0.672 41.417 42.059 0.050 0.000 0.908 76 L HN -0.230 8.035 8.230 0.058 0.000 0.437 77 H N 0.271 119.362 119.070 0.035 0.000 2.353 77 H HA -0.275 4.295 4.556 0.025 0.000 0.300 77 H C 2.351 177.696 175.328 0.028 0.000 1.090 77 H CA 3.958 60.020 56.048 0.023 0.000 1.327 77 H CB 0.210 29.972 29.762 0.000 0.000 1.383 77 H HN -0.273 8.049 8.280 0.213 0.085 0.508 78 V N -0.325 119.668 119.914 0.131 0.000 2.358 78 V HA -0.555 3.746 4.120 0.058 -0.146 0.246 78 V C 1.699 177.812 176.094 0.033 0.000 1.047 78 V CA 4.430 66.774 62.300 0.072 0.000 1.035 78 V CB -0.119 31.755 31.823 0.085 0.000 0.658 78 V HN -0.122 8.168 8.190 0.167 0.000 0.452 79 H N 0.124 119.179 119.070 -0.026 0.000 2.353 79 H HA -0.251 4.468 4.556 -0.032 -0.183 0.300 79 H C 1.617 176.905 175.328 -0.066 0.000 1.090 79 H CA 2.988 59.014 56.048 -0.037 0.000 1.327 79 H CB 0.216 29.965 29.762 -0.022 0.000 1.383 79 H HN -0.429 7.968 8.280 0.195 0.000 0.508 80 Q N -2.394 117.369 119.800 -0.063 0.000 2.163 80 Q HA -0.042 4.205 4.340 -0.154 0.000 0.198 80 Q C 1.080 176.960 176.000 -0.200 0.000 0.954 80 Q CA 1.697 57.417 55.803 -0.138 0.000 0.851 80 Q CB 0.616 29.301 28.738 -0.089 0.000 0.928 80 Q HN -0.295 7.974 8.270 -0.002 0.000 0.459 81 N N -3.768 114.774 118.700 -0.262 0.000 2.220 81 N HA 0.094 4.713 4.740 -0.203 0.000 0.195 81 N C 0.146 175.565 175.510 -0.150 0.000 1.123 81 N CA 0.226 53.123 53.050 -0.256 0.000 0.874 81 N CB 1.823 40.026 38.487 -0.473 0.000 0.995 81 N HN -0.097 8.113 8.380 -0.284 0.000 0.498 82 G N -0.534 108.193 108.800 -0.121 0.000 2.217 82 G HA2 -0.385 3.555 3.960 -0.072 0.000 0.246 82 G HA3 -0.385 3.537 3.960 -0.065 0.000 0.246 82 G C -1.769 173.118 174.900 -0.021 0.000 0.990 82 G CA 0.437 45.496 45.100 -0.068 0.000 0.627 82 G HN 0.225 8.340 8.290 -0.132 0.096 0.522 83 V N -0.750 119.163 119.914 -0.001 0.000 3.167 83 V HA 0.779 5.121 4.120 0.038 -0.199 0.293 83 V C -2.120 174.049 176.094 0.124 0.000 1.379 83 V CA -1.979 60.347 62.300 0.043 0.000 1.019 83 V CB 2.825 34.668 31.823 0.034 0.000 1.115 83 V HN -0.614 7.500 8.190 -0.023 0.063 0.442 84 G N 4.448 113.305 108.800 0.096 0.000 2.718 84 G HA2 0.456 4.519 3.960 0.172 0.000 0.295 84 G HA3 0.456 4.485 3.960 0.115 0.000 0.295 84 G C -2.885 171.996 174.900 -0.031 0.000 1.421 84 G CA -0.671 44.490 45.100 0.100 0.000 0.902 84 G HN -0.134 8.186 8.290 0.049 0.000 0.501 85 V N 1.317 121.176 119.914 -0.091 0.000 2.432 85 V HA 0.145 4.333 4.120 -0.111 -0.135 0.275 85 V C 0.032 176.008 176.094 -0.197 0.000 1.043 85 V CA 0.228 62.452 62.300 -0.127 0.000 0.925 85 V CB 1.342 33.095 31.823 -0.116 0.000 0.985 85 V HN 0.186 8.305 8.190 -0.118 0.000 0.466 86 C N 7.098 126.219 119.300 -0.299 0.000 2.611 86 C HA 0.259 4.435 4.460 -0.474 0.000 0.282 86 C C -0.669 174.126 174.990 -0.324 0.000 1.321 86 C CA -0.242 58.435 59.018 -0.569 0.000 1.747 86 C CB 1.275 28.174 27.740 -1.400 0.000 2.124 86 C HN 0.790 8.859 8.230 -0.268 0.000 0.531 87 G N -3.108 105.618 108.800 -0.124 0.000 2.316 87 G HA2 -0.014 3.862 3.960 -0.141 0.000 0.296 87 G HA3 -0.014 4.014 3.960 0.113 0.000 0.296 87 G C -3.523 171.252 174.900 -0.209 0.000 1.399 87 G CA -0.071 44.984 45.100 -0.075 0.000 0.833 87 G HN -0.998 7.217 8.290 -0.126 0.000 0.565 88 V N 0.012 119.552 119.914 -0.623 0.000 2.577 88 V HA 0.784 5.011 4.120 -0.152 -0.198 0.303 88 V C -1.122 174.558 176.094 -0.690 0.000 1.042 88 V CA -1.445 60.610 62.300 -0.409 0.000 0.872 88 V CB 2.834 34.533 31.823 -0.206 0.000 0.998 88 V HN 0.244 7.937 8.190 -0.828 0.000 0.423 89 Y N 4.322 124.693 120.300 0.117 0.000 2.689 89 Y HA 0.308 4.912 4.550 0.090 0.000 0.333 89 Y C -0.973 175.009 175.900 0.138 0.000 1.190 89 Y CA -1.939 56.225 58.100 0.106 0.000 1.063 89 Y CB 3.588 42.100 38.460 0.087 0.000 1.294 89 Y HN 0.567 8.956 8.280 0.181 0.000 0.466 90 T N -1.905 112.820 114.554 0.285 0.000 2.855 90 T HA -0.082 4.421 4.350 0.255 0.000 0.314 90 T C 0.791 175.611 174.700 0.199 0.000 1.077 90 T CA 0.214 62.453 62.100 0.231 0.000 1.095 90 T CB 1.080 70.045 68.868 0.162 0.000 0.987 90 T HN 0.075 8.481 8.240 0.276 0.000 0.546 91 Y N 4.949 125.251 120.300 0.002 0.000 2.069 91 Y HA -0.599 3.662 4.550 -0.482 0.000 0.278 91 Y C 1.634 177.434 175.900 -0.167 0.000 1.175 91 Y CA 5.434 63.363 58.100 -0.284 0.000 1.134 91 Y CB -0.025 38.184 38.460 -0.419 0.000 0.965 91 Y HN 0.901 9.347 8.280 0.277 0.000 0.498 92 E N -3.205 117.012 120.200 0.028 0.000 2.152 92 E HA -0.224 4.274 4.350 -0.083 -0.198 0.192 92 E C 2.402 178.945 176.600 -0.095 0.000 0.983 92 E CA 3.236 59.615 56.400 -0.034 0.000 0.818 92 E CB -0.686 29.039 29.700 0.042 0.000 0.758 92 E HN 0.434 8.868 8.360 0.124 0.000 0.467 93 V N 0.527 120.410 119.914 -0.053 0.000 2.453 93 V HA -0.429 3.615 4.120 -0.126 0.000 0.247 93 V C 1.464 177.443 176.094 -0.191 0.000 1.048 93 V CA 3.960 66.198 62.300 -0.104 0.000 1.049 93 V CB -0.163 31.641 31.823 -0.033 0.000 0.672 93 V HN -0.777 7.416 8.190 0.004 0.000 0.457 94 A N 0.124 122.891 122.820 -0.089 0.000 1.908 94 A HA -0.431 3.879 4.320 -0.016 0.000 0.218 94 A C 1.764 179.249 177.584 -0.166 0.000 1.181 94 A CA 3.628 55.634 52.037 -0.052 0.000 0.627 94 A CB -0.884 18.154 19.000 0.063 0.000 0.818 94 A HN 0.193 8.332 8.150 -0.017 0.000 0.445 95 E N -2.563 117.466 120.200 -0.284 0.000 2.118 95 E HA -0.364 3.834 4.350 -0.254 0.000 0.195 95 E C 2.701 179.195 176.600 -0.177 0.000 0.992 95 E CA 3.006 59.247 56.400 -0.264 0.000 0.804 95 E CB -0.243 29.273 29.700 -0.306 0.000 0.741 95 E HN -0.282 7.865 8.360 -0.356 0.000 0.458 96 T N 1.461 115.908 114.554 -0.177 0.000 2.737 96 T HA -0.278 3.990 4.350 -0.137 0.000 0.265 96 T C 1.945 176.521 174.700 -0.206 0.000 1.038 96 T CA 4.287 66.288 62.100 -0.165 0.000 1.144 96 T CB -0.351 68.424 68.868 -0.155 0.000 0.866 96 T HN -0.557 7.462 8.240 -0.185 0.110 0.434 97 K N 1.407 121.654 120.400 -0.255 0.000 2.057 97 K HA -0.185 3.896 4.320 -0.397 0.000 0.207 97 K C 2.522 179.007 176.600 -0.192 0.000 1.049 97 K CA 2.668 58.770 56.287 -0.309 0.000 0.931 97 K CB -0.534 31.774 32.500 -0.320 0.000 0.714 97 K HN -0.348 7.741 8.250 -0.268 0.000 0.440 98 V N 0.019 119.881 119.914 -0.086 0.000 2.287 98 V HA -0.428 3.703 4.120 0.018 0.000 0.248 98 V C 1.979 178.016 176.094 -0.095 0.000 1.053 98 V CA 4.042 66.317 62.300 -0.041 0.000 1.027 98 V CB -0.209 31.594 31.823 -0.034 0.000 0.646 98 V HN -0.155 7.983 8.190 -0.088 0.000 0.447 99 A N -1.813 120.936 122.820 -0.119 0.000 1.908 99 A HA -0.422 3.850 4.320 -0.080 0.000 0.218 99 A C 2.072 179.560 177.584 -0.159 0.000 1.181 99 A CA 3.324 55.295 52.037 -0.110 0.000 0.627 99 A CB -0.857 18.086 19.000 -0.096 0.000 0.818 99 A HN -0.388 7.688 8.150 -0.124 0.000 0.445 100 Q N -1.530 118.114 119.800 -0.260 0.000 2.124 100 Q HA -0.351 3.834 4.340 -0.257 0.000 0.202 100 Q C 2.818 178.438 176.000 -0.633 0.000 0.977 100 Q CA 3.192 58.746 55.803 -0.415 0.000 0.850 100 Q CB 0.037 28.465 28.738 -0.517 0.000 0.901 100 Q HN -0.344 7.769 8.270 -0.263 0.000 0.429 101 V N 0.924 120.498 119.914 -0.567 0.000 2.358 101 V HA -0.476 3.297 4.120 -0.578 0.000 0.246 101 V C 1.845 177.891 176.094 -0.081 0.000 1.047 101 V CA 4.261 66.336 62.300 -0.375 0.000 1.035 101 V CB -0.245 31.511 31.823 -0.113 0.000 0.658 101 V HN -0.223 7.695 8.190 -0.454 0.000 0.452 102 I N 0.511 121.051 120.570 -0.050 0.000 2.179 102 I HA -0.403 3.806 4.170 0.064 0.000 0.242 102 I C 2.107 178.249 176.117 0.042 0.000 1.088 102 I CA 2.346 63.659 61.300 0.022 0.000 1.357 102 I CB -1.409 36.594 38.000 0.005 0.000 1.051 102 I HN -0.399 7.761 8.210 -0.083 0.000 0.409 103 D N -0.291 120.111 120.400 0.003 0.000 2.092 103 D HA -0.378 4.285 4.640 0.039 0.000 0.193 103 D C 2.342 178.719 176.300 0.128 0.000 0.994 103 D CA 3.610 57.634 54.000 0.039 0.000 0.828 103 D CB -0.031 40.774 40.800 0.009 0.000 0.963 103 D HN -0.246 8.098 8.370 -0.043 0.000 0.450 104 S N -0.228 115.573 115.700 0.169 0.000 2.359 104 S HA -0.459 4.301 4.470 0.484 0.000 0.224 104 S C 1.898 176.827 174.600 0.548 0.000 1.035 104 S CA 3.126 61.582 58.200 0.427 0.000 1.018 104 S CB -0.266 63.220 63.200 0.477 0.000 0.876 104 S HN -0.495 7.847 8.310 0.055 0.000 0.448 105 A N 1.489 124.566 122.820 0.429 0.000 1.883 105 A HA -0.356 4.195 4.320 0.384 0.000 0.217 105 A C 2.368 180.026 177.584 0.123 0.000 1.186 105 A CA 3.180 55.430 52.037 0.355 0.000 0.624 105 A CB -0.615 18.596 19.000 0.351 0.000 0.822 105 A HN -0.019 8.328 8.150 0.329 0.000 0.444 106 R N -2.920 117.641 120.500 0.102 0.000 2.092 106 R HA -0.163 4.170 4.340 -0.012 0.000 0.231 106 R C 3.469 179.756 176.300 -0.021 0.000 1.119 106 R CA 1.633 57.744 56.100 0.018 0.000 0.970 106 R CB -0.601 29.711 30.300 0.020 0.000 0.864 106 R HN -0.204 8.138 8.270 0.121 0.000 0.440 107 R N -2.549 117.973 120.500 0.037 0.000 2.235 107 R HA -0.119 4.182 4.340 -0.065 0.000 0.213 107 R C 1.506 177.704 176.300 -0.170 0.000 1.059 107 R CA 2.205 58.284 56.100 -0.035 0.000 0.997 107 R CB -0.364 29.943 30.300 0.012 0.000 0.884 107 R HN -0.524 7.809 8.270 0.106 0.000 0.462 108 H N -2.604 116.346 119.070 -0.200 0.000 2.529 108 H HA 0.088 4.453 4.556 -0.318 0.000 0.277 108 H C -1.432 173.404 175.328 -0.821 0.000 1.004 108 H CA 0.176 55.958 56.048 -0.444 0.000 1.167 108 H CB -0.397 29.028 29.762 -0.562 0.000 1.445 108 H HN -0.578 7.629 8.280 0.111 0.139 0.554 109 Q N -6.130 113.406 119.800 -0.440 0.000 2.493 109 Q HA -0.449 3.799 4.340 -0.248 -0.057 0.278 109 Q C -1.050 174.665 176.000 -0.476 0.000 1.216 109 Q CA 1.599 57.159 55.803 -0.405 0.000 0.875 109 Q CB -3.150 25.380 28.738 -0.347 0.000 1.262 109 Q HN -0.274 7.639 8.270 -0.274 0.193 0.468 110 H N -0.994 117.996 119.070 -0.133 0.000 2.572 110 H HA 0.481 4.991 4.556 -0.077 0.000 0.359 110 H C -1.707 173.606 175.328 -0.025 0.000 1.134 110 H CA -2.529 53.455 56.048 -0.107 0.000 1.187 110 H CB 2.333 31.960 29.762 -0.225 0.000 1.597 110 H HN -0.312 7.792 8.280 -0.294 0.000 0.524 111 P HA 0.036 4.495 4.420 0.065 0.000 0.257 111 P C -0.574 176.813 177.300 0.145 0.000 1.325 111 P CA -0.176 62.986 63.100 0.103 0.000 0.850 111 P CB 0.398 32.137 31.700 0.066 0.000 1.324 112 L N 2.031 123.369 121.223 0.193 0.000 2.678 112 L HA -0.263 4.358 4.340 0.180 -0.173 0.285 112 L C -1.027 175.930 176.870 0.146 0.000 1.233 112 L CA 0.888 55.845 54.840 0.195 0.000 0.920 112 L CB -0.039 42.191 42.059 0.285 0.000 1.176 112 L HN -0.657 7.633 8.230 0.225 0.076 0.495 113 Q N 6.792 126.662 119.800 0.116 0.000 2.257 113 Q HA 0.168 4.556 4.340 0.080 0.000 0.255 113 Q C -1.936 174.109 176.000 0.076 0.000 0.920 113 Q CA -0.219 55.635 55.803 0.085 0.000 0.927 113 Q CB 2.332 31.113 28.738 0.072 0.000 1.229 113 Q HN 0.501 8.841 8.270 0.117 0.000 0.433 114 C N 3.962 123.300 119.300 0.063 0.000 2.609 114 C HA 0.987 5.659 4.460 0.053 -0.180 0.313 114 C C -1.502 173.514 174.990 0.043 0.000 1.175 114 C CA -1.811 57.241 59.018 0.056 0.000 1.434 114 C CB 3.048 30.829 27.740 0.068 0.000 2.005 114 C HN 0.310 8.575 8.230 0.058 0.000 0.471 115 T N 6.233 120.812 114.554 0.042 0.000 2.671 115 T HA 0.463 4.831 4.350 0.031 0.000 0.300 115 T C -2.458 172.273 174.700 0.053 0.000 1.238 115 T CA -1.246 60.878 62.100 0.040 0.000 1.020 115 T CB 1.520 70.414 68.868 0.042 0.000 1.503 115 T HN 0.747 9.013 8.240 0.042 0.000 0.497 116 M N -2.647 116.993 119.600 0.067 0.000 2.575 116 M HA 0.907 5.611 4.480 0.109 -0.158 0.284 116 M C -2.044 174.352 176.300 0.160 0.000 1.253 116 M CA -1.003 54.365 55.300 0.114 0.000 0.861 116 M CB 4.565 37.228 32.600 0.104 0.000 1.733 116 M HN 0.049 8.378 8.290 0.065 0.000 0.462 117 E N -0.677 119.629 120.200 0.176 0.000 2.367 117 E HA 0.446 4.899 4.350 0.171 0.000 0.273 117 E C -2.097 174.483 176.600 -0.032 0.000 0.903 117 E CA -2.076 54.397 56.400 0.121 0.000 0.764 117 E CB 4.648 34.371 29.700 0.037 0.000 1.252 117 E HN 0.371 8.829 8.360 0.162 0.000 0.446 118 K N 2.372 122.582 120.400 -0.317 0.000 2.489 118 K HA -0.334 2.991 4.320 -1.658 0.000 0.278 118 K C -0.318 176.064 176.600 -0.364 0.000 1.000 118 K CA 1.398 57.195 56.287 -0.817 0.000 1.012 118 K CB 0.352 32.491 32.500 -0.601 0.000 0.903 118 K HN 0.284 8.436 8.250 -0.163 0.000 0.485 119 D N 0.000 120.206 120.400 -0.323 0.000 6.856 119 D HA 0.000 4.571 4.640 -0.115 0.000 0.175 119 D CA 0.000 53.911 54.000 -0.149 0.000 0.868 119 D CB 0.000 40.745 40.800 -0.091 0.000 0.688 119 D HN 0.000 8.022 8.370 -0.410 0.102 0.683