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 1z1v_1_A DATA FIRST_RESID 33 DATA SEQUENCE SQWSVDDVIT WCISTLEVEE TDPLCQRLRE NDIVGDLLPE LCLQDCQDLC DATA SEQUENCE DGDLNKAIKF KILINKMRDS 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 33 S HA 0.000 4.486 4.470 0.027 0.000 0.000 33 S C 0.000 174.639 174.600 0.064 0.000 0.000 33 S CA 0.000 58.136 58.200 -0.106 0.000 0.000 33 S CB 0.000 62.902 63.200 -0.497 0.000 0.000 34 Q N 1.094 120.883 119.800 -0.018 0.000 2.423 34 Q HA -0.361 3.991 4.340 0.020 0.000 0.368 34 Q C -1.568 174.596 176.000 0.273 0.000 1.371 34 Q CA 0.926 56.776 55.803 0.079 0.000 1.106 34 Q CB -0.407 28.368 28.738 0.062 0.000 1.263 34 Q HN -0.193 8.432 8.270 -0.107 -0.419 0.325 35 W N -0.874 120.403 121.300 -0.037 0.000 2.516 35 W HA 0.134 4.782 4.660 -0.021 0.000 0.343 35 W C 0.340 176.854 176.519 -0.008 0.000 1.094 35 W CA -2.341 54.988 57.345 -0.026 0.000 1.250 35 W CB 0.662 30.099 29.460 -0.040 0.000 1.308 35 W HN -0.167 8.122 8.180 0.181 0.000 0.588 36 S N 1.105 116.940 115.700 0.225 0.000 2.592 36 S HA 0.127 4.671 4.470 0.124 0.000 0.271 36 S C 1.252 175.953 174.600 0.169 0.000 1.326 36 S CA -1.006 57.280 58.200 0.143 0.000 1.024 36 S CB 1.394 64.643 63.200 0.082 0.000 0.921 36 S HN 0.151 8.566 8.310 0.175 0.000 0.527 37 V N 0.201 120.192 119.914 0.127 0.000 2.380 37 V HA -0.483 3.730 4.120 0.155 0.000 0.251 37 V C 1.159 177.336 176.094 0.137 0.000 1.063 37 V CA 3.364 65.742 62.300 0.130 0.000 1.055 37 V CB -0.189 31.687 31.823 0.089 0.000 0.657 37 V HN 0.463 8.712 8.190 0.098 0.000 0.455 38 D N -0.503 119.959 120.400 0.103 0.000 2.117 38 D HA -0.304 4.386 4.640 0.082 0.000 0.197 38 D C 2.348 178.709 176.300 0.102 0.000 0.987 38 D CA 4.218 58.269 54.000 0.085 0.000 0.829 38 D CB -0.949 39.882 40.800 0.052 0.000 0.961 38 D HN 0.315 8.724 8.370 0.087 0.014 0.460 39 D N 0.084 120.543 120.400 0.098 0.000 2.144 39 D HA -0.226 4.419 4.640 0.008 0.000 0.200 39 D C 2.181 178.612 176.300 0.218 0.000 0.978 39 D CA 3.021 57.053 54.000 0.053 0.000 0.833 39 D CB 0.024 40.767 40.800 -0.096 0.000 0.961 39 D HN -0.586 7.759 8.370 0.097 0.083 0.470 40 V N 0.670 120.815 119.914 0.386 0.000 2.343 40 V HA -0.442 4.193 4.120 0.858 0.000 0.247 40 V C 2.180 178.552 176.094 0.463 0.000 1.051 40 V CA 4.425 67.055 62.300 0.549 0.000 1.036 40 V CB -0.295 31.753 31.823 0.375 0.000 0.654 40 V HN -0.265 8.018 8.190 0.314 0.095 0.451 41 I N 0.362 121.106 120.570 0.290 0.000 2.226 41 I HA -0.397 3.914 4.170 0.235 0.000 0.245 41 I C 2.263 178.504 176.117 0.206 0.000 1.100 41 I CA 2.220 63.651 61.300 0.218 0.000 1.374 41 I CB -1.934 36.145 38.000 0.131 0.000 1.057 41 I HN 0.220 8.574 8.210 0.238 0.000 0.413 42 T N 2.628 117.291 114.554 0.182 0.000 2.720 42 T HA -0.334 4.067 4.350 0.086 0.000 0.268 42 T C 1.651 176.461 174.700 0.183 0.000 1.037 42 T CA 5.770 67.948 62.100 0.131 0.000 1.144 42 T CB -0.303 68.611 68.868 0.075 0.000 0.864 42 T HN 0.138 8.412 8.240 0.170 0.067 0.444 43 W N 2.536 123.906 121.300 0.117 0.000 2.335 43 W HA -0.330 4.388 4.660 0.096 0.000 0.311 43 W C 1.292 177.922 176.519 0.184 0.000 1.213 43 W CA 4.475 61.922 57.345 0.170 0.000 1.274 43 W CB -0.085 29.609 29.460 0.389 0.000 1.148 43 W HN 0.092 8.468 8.180 0.448 0.074 0.498 44 C N -1.611 117.842 119.300 0.255 0.000 2.429 44 C HA -0.498 3.899 4.460 -0.105 0.000 0.277 44 C C 2.379 177.338 174.990 -0.052 0.000 1.262 44 C CA 5.314 64.385 59.018 0.087 0.000 1.733 44 C CB -0.804 27.108 27.740 0.287 0.000 2.010 44 C HN -0.135 8.314 8.230 0.488 0.074 0.483 45 I N 1.281 121.852 120.570 0.002 0.000 2.179 45 I HA -0.339 3.976 4.170 -0.021 -0.158 0.242 45 I C 2.175 178.251 176.117 -0.069 0.000 1.088 45 I CA 1.564 62.851 61.300 -0.022 0.000 1.357 45 I CB -1.156 36.849 38.000 0.008 0.000 1.051 45 I HN 0.157 8.402 8.210 0.070 0.007 0.409 46 S N -1.258 114.388 115.700 -0.089 0.000 2.402 46 S HA -0.232 4.197 4.470 -0.069 0.000 0.229 46 S C 1.670 176.159 174.600 -0.185 0.000 1.021 46 S CA 3.634 61.769 58.200 -0.107 0.000 0.974 46 S CB -0.081 63.076 63.200 -0.071 0.000 0.800 46 S HN 0.009 8.282 8.310 -0.061 0.000 0.484 47 T N 0.199 114.547 114.554 -0.343 0.000 3.021 47 T HA -0.018 4.165 4.350 -0.278 0.000 0.245 47 T C 0.762 175.316 174.700 -0.243 0.000 1.028 47 T CA 2.197 64.052 62.100 -0.409 0.000 1.139 47 T CB 0.655 68.976 68.868 -0.912 0.000 0.884 47 T HN -0.362 7.509 8.240 -0.383 0.139 0.457 48 L N -1.269 119.839 121.223 -0.191 0.000 2.446 48 L HA 0.130 4.430 4.340 -0.067 0.000 0.219 48 L C -0.501 176.333 176.870 -0.060 0.000 1.116 48 L CA 0.377 55.169 54.840 -0.080 0.000 0.844 48 L CB 0.882 42.930 42.059 -0.018 0.000 0.970 48 L HN -0.090 7.891 8.230 -0.225 0.114 0.457 49 E N -2.217 117.942 120.200 -0.069 0.000 2.340 49 E HA -0.333 4.119 4.350 -0.047 -0.130 0.240 49 E C -1.411 175.169 176.600 -0.033 0.000 1.154 49 E CA 0.365 56.737 56.400 -0.046 0.000 0.717 49 E CB -1.363 28.314 29.700 -0.039 0.000 1.250 49 E HN -0.403 7.859 8.360 -0.095 0.041 0.386 50 V N -8.491 111.404 119.914 -0.032 0.000 3.113 50 V HA 0.440 4.547 4.120 -0.022 0.000 0.316 50 V C -1.161 174.924 176.094 -0.016 0.000 1.125 50 V CA -2.955 59.331 62.300 -0.024 0.000 1.026 50 V CB 4.025 35.831 31.823 -0.029 0.000 1.080 50 V HN -0.880 7.288 8.190 -0.037 0.000 0.444 51 E N -0.327 119.865 120.200 -0.013 0.000 2.250 51 E HA 0.159 4.507 4.350 -0.003 0.000 0.265 51 E C 0.519 177.118 176.600 -0.001 0.000 1.033 51 E CA -1.237 55.160 56.400 -0.006 0.000 0.888 51 E CB 1.576 31.273 29.700 -0.006 0.000 1.151 51 E HN 0.127 8.477 8.360 -0.016 0.000 0.412 52 E N -0.318 119.886 120.200 0.007 0.000 2.204 52 E HA -0.244 4.118 4.350 0.019 0.000 0.195 52 E C -0.000 176.602 176.600 0.004 0.000 0.990 52 E CA 2.445 58.853 56.400 0.013 0.000 0.821 52 E CB -0.679 29.034 29.700 0.020 0.000 0.750 52 E HN 0.553 8.918 8.360 0.007 0.000 0.477 53 T N -8.195 106.358 114.554 -0.001 0.000 3.148 53 T HA -0.097 4.251 4.350 -0.004 0.000 0.253 53 T C 0.098 174.790 174.700 -0.013 0.000 1.134 53 T CA -0.439 61.658 62.100 -0.005 0.000 1.051 53 T CB -0.681 68.184 68.868 -0.004 0.000 0.959 53 T HN -0.517 7.696 8.240 -0.000 0.027 0.525 54 D N 2.898 123.288 120.400 -0.017 0.000 2.382 54 D HA 0.056 4.681 4.640 -0.025 0.000 0.245 54 D C 0.014 176.292 176.300 -0.038 0.000 1.120 54 D CA -1.334 52.649 54.000 -0.029 0.000 0.890 54 D CB 1.870 42.649 40.800 -0.035 0.000 1.201 54 D HN -0.684 7.474 8.370 -0.014 0.204 0.433 55 P HA -0.242 4.157 4.420 -0.036 0.000 0.217 55 P C 0.946 178.203 177.300 -0.072 0.000 1.148 55 P CA 2.190 65.262 63.100 -0.047 0.000 0.828 55 P CB 0.200 31.874 31.700 -0.043 0.000 0.783 56 L N -1.778 119.381 121.223 -0.107 0.000 2.017 56 L HA -0.041 4.399 4.340 -0.196 -0.218 0.208 56 L C 2.082 178.865 176.870 -0.144 0.000 1.073 56 L CA 2.928 57.657 54.840 -0.185 0.000 0.745 56 L CB -1.151 40.736 42.059 -0.287 0.000 0.894 56 L HN -0.287 8.151 8.230 -0.095 -0.265 0.432 57 C N -1.599 117.650 119.300 -0.086 0.000 2.429 57 C HA -0.486 3.963 4.460 -0.019 0.000 0.277 57 C C 1.629 176.608 174.990 -0.019 0.000 1.262 57 C CA 4.677 63.676 59.018 -0.032 0.000 1.733 57 C CB -0.664 27.072 27.740 -0.006 0.000 2.010 57 C HN -0.372 7.812 8.230 -0.076 0.000 0.483 58 Q N 0.289 120.074 119.800 -0.026 0.000 2.030 58 Q HA -0.472 3.864 4.340 -0.006 0.000 0.204 58 Q C 2.360 178.350 176.000 -0.017 0.000 0.986 58 Q CA 3.627 59.420 55.803 -0.016 0.000 0.843 58 Q CB -0.181 28.545 28.738 -0.019 0.000 0.904 58 Q HN 0.066 8.315 8.270 -0.034 0.000 0.420 59 R N -1.930 118.550 120.500 -0.032 0.000 2.092 59 R HA -0.216 4.112 4.340 -0.019 0.000 0.231 59 R C 2.604 178.892 176.300 -0.020 0.000 1.119 59 R CA 1.949 58.032 56.100 -0.029 0.000 0.970 59 R CB -0.584 29.689 30.300 -0.044 0.000 0.864 59 R HN -0.156 8.086 8.270 -0.046 0.000 0.440 60 L N 0.991 122.197 121.223 -0.028 0.000 2.017 60 L HA -0.374 3.968 4.340 0.004 0.000 0.208 60 L C 1.360 178.244 176.870 0.024 0.000 1.073 60 L CA 3.762 58.603 54.840 0.001 0.000 0.745 60 L CB -0.064 41.997 42.059 0.003 0.000 0.894 60 L HN 0.393 8.582 8.230 -0.049 0.011 0.432 61 R N -1.069 119.444 120.500 0.023 0.000 2.073 61 R HA -0.309 4.055 4.340 0.040 0.000 0.229 61 R C 2.680 178.991 176.300 0.019 0.000 1.120 61 R CA 2.358 58.475 56.100 0.029 0.000 0.967 61 R CB -0.686 29.632 30.300 0.030 0.000 0.862 61 R HN 0.017 8.295 8.270 0.014 0.000 0.436 62 E N -0.913 119.293 120.200 0.010 0.000 2.077 62 E HA -0.240 4.115 4.350 0.008 0.000 0.193 62 E C 1.913 178.517 176.600 0.007 0.000 0.989 62 E CA 2.511 58.914 56.400 0.007 0.000 0.800 62 E CB -0.155 29.545 29.700 0.001 0.000 0.746 62 E HN -0.122 8.242 8.360 0.006 0.000 0.452 63 N N -4.342 114.362 118.700 0.007 0.000 2.461 63 N HA 0.023 4.766 4.740 0.006 0.000 0.188 63 N C -1.149 174.368 175.510 0.012 0.000 1.134 63 N CA 0.228 53.283 53.050 0.008 0.000 0.878 63 N CB -0.011 38.480 38.487 0.007 0.000 0.972 63 N HN -0.336 8.047 8.380 0.006 0.000 0.456 64 D N -1.970 118.440 120.400 0.017 0.000 2.746 64 D HA -0.434 4.336 4.640 0.026 -0.114 0.241 64 D C -1.399 174.914 176.300 0.022 0.000 1.140 64 D CA 1.170 55.182 54.000 0.021 0.000 0.707 64 D CB -1.238 39.572 40.800 0.016 0.000 1.034 64 D HN -0.408 7.826 8.370 0.017 0.146 0.423 65 I N -0.775 119.813 120.570 0.030 0.000 2.392 65 I HA 0.144 4.324 4.170 0.017 0.000 0.295 65 I C -1.279 174.862 176.117 0.040 0.000 0.985 65 I CA -0.477 60.841 61.300 0.030 0.000 1.221 65 I CB 1.538 39.563 38.000 0.042 0.000 1.366 65 I HN -0.004 8.227 8.210 0.035 0.000 0.467 66 V N -0.110 119.813 119.914 0.014 0.000 3.019 66 V HA 0.361 4.515 4.120 0.056 0.000 0.317 66 V C 0.295 176.344 176.094 -0.075 0.000 1.094 66 V CA -2.874 59.431 62.300 0.010 0.000 1.000 66 V CB 2.614 34.442 31.823 0.007 0.000 1.060 66 V HN -0.145 8.042 8.190 -0.005 0.000 0.443 67 G N 0.205 108.927 108.800 -0.131 0.000 2.442 67 G HA2 -0.408 3.298 3.960 -0.424 0.000 0.219 67 G HA3 -0.408 3.115 3.960 -0.729 0.000 0.219 67 G C 0.625 175.152 174.900 -0.621 0.000 1.141 67 G CA 2.299 47.107 45.100 -0.487 0.000 0.763 67 G HN 0.738 9.026 8.290 -0.003 0.000 0.554 68 D N -0.662 119.473 120.400 -0.443 0.000 2.144 68 D HA -0.210 4.156 4.640 -0.456 0.000 0.199 68 D C 1.080 177.232 176.300 -0.246 0.000 0.984 68 D CA 2.671 56.461 54.000 -0.350 0.000 0.834 68 D CB 0.057 40.736 40.800 -0.202 0.000 0.955 68 D HN 0.035 8.200 8.370 -0.308 0.021 0.465 69 L N -1.658 119.457 121.223 -0.180 0.000 2.217 69 L HA -0.105 4.172 4.340 -0.104 0.000 0.211 69 L C 1.485 178.280 176.870 -0.126 0.000 1.107 69 L CA 2.058 56.828 54.840 -0.117 0.000 0.783 69 L CB -0.252 41.769 42.059 -0.063 0.000 0.919 69 L HN -0.421 7.579 8.230 -0.170 0.128 0.442 70 L N -0.251 120.864 121.223 -0.180 0.000 2.034 70 L HA -0.274 4.042 4.340 -0.041 0.000 0.217 70 L C -0.114 176.663 176.870 -0.155 0.000 1.077 70 L CA 5.400 60.144 54.840 -0.160 0.000 0.769 70 L CB -3.049 38.830 42.059 -0.300 0.000 0.890 70 L HN -0.755 7.152 8.230 -0.244 0.176 0.435 71 P HA -0.165 4.165 4.420 -0.150 0.000 0.219 71 P C 0.280 177.527 177.300 -0.089 0.000 1.146 71 P CA 1.901 64.909 63.100 -0.152 0.000 0.808 71 P CB -0.345 31.253 31.700 -0.170 0.000 0.779 72 E N -4.514 115.638 120.200 -0.080 0.000 2.208 72 E HA -0.097 4.225 4.350 -0.046 0.000 0.193 72 E C -0.216 176.370 176.600 -0.023 0.000 0.988 72 E CA 0.075 56.445 56.400 -0.049 0.000 0.828 72 E CB 0.445 30.115 29.700 -0.051 0.000 0.763 72 E HN 0.026 8.209 8.360 -0.097 0.119 0.478 73 L N -3.406 117.811 121.223 -0.011 0.000 2.410 73 L HA -0.094 4.255 4.340 0.016 0.000 0.273 73 L C -0.315 176.573 176.870 0.031 0.000 1.152 73 L CA 0.235 55.089 54.840 0.023 0.000 0.855 73 L CB -0.455 41.641 42.059 0.062 0.000 1.129 73 L HN -0.641 7.414 8.230 -0.026 0.159 0.463 74 C N 1.842 121.160 119.300 0.030 0.000 2.411 74 C HA 0.048 4.522 4.460 0.023 0.000 0.358 74 C C 1.262 176.280 174.990 0.047 0.000 1.349 74 C CA -1.459 57.577 59.018 0.029 0.000 2.326 74 C CB 1.448 29.198 27.740 0.017 0.000 2.166 74 C HN 0.510 9.177 8.230 0.026 -0.421 0.609 75 L N 1.628 122.876 121.223 0.043 0.000 2.079 75 L HA -0.279 4.105 4.340 0.073 0.000 0.210 75 L C 1.545 178.442 176.870 0.045 0.000 1.081 75 L CA 3.765 58.636 54.840 0.052 0.000 0.752 75 L CB -0.270 41.813 42.059 0.040 0.000 0.896 75 L HN 0.264 8.513 8.230 0.032 0.000 0.433 76 Q N -1.124 118.695 119.800 0.031 0.000 2.119 76 Q HA -0.451 3.902 4.340 0.022 0.000 0.201 76 Q C 1.437 177.452 176.000 0.024 0.000 0.972 76 Q CA 3.811 59.629 55.803 0.023 0.000 0.847 76 Q CB -0.761 27.986 28.738 0.016 0.000 0.903 76 Q HN 0.617 8.893 8.270 0.027 0.010 0.433 77 D N -0.432 119.986 120.400 0.030 0.000 2.149 77 D HA -0.281 4.372 4.640 0.021 0.000 0.198 77 D C 2.362 178.686 176.300 0.039 0.000 0.990 77 D CA 3.212 57.231 54.000 0.032 0.000 0.839 77 D CB -0.575 40.249 40.800 0.040 0.000 0.948 77 D HN 0.392 8.710 8.370 0.031 0.070 0.460 78 C N -0.361 118.977 119.300 0.063 0.000 2.457 78 C HA -0.431 4.075 4.460 0.077 0.000 0.278 78 C C 1.334 176.340 174.990 0.026 0.000 1.309 78 C CA 3.234 62.300 59.018 0.080 0.000 1.735 78 C CB -0.160 27.677 27.740 0.161 0.000 1.992 78 C HN -0.047 8.080 8.230 0.064 0.141 0.493 79 Q N 1.844 121.659 119.800 0.026 0.000 2.084 79 Q HA -0.342 4.002 4.340 0.007 0.000 0.202 79 Q C 1.681 177.677 176.000 -0.006 0.000 0.978 79 Q CA 3.424 59.233 55.803 0.009 0.000 0.844 79 Q CB -0.141 28.605 28.738 0.013 0.000 0.898 79 Q HN 0.221 8.323 8.270 0.036 0.190 0.426 80 D N -0.248 120.150 120.400 -0.003 0.000 2.117 80 D HA -0.237 4.397 4.640 -0.011 0.000 0.197 80 D C 2.959 179.243 176.300 -0.027 0.000 0.987 80 D CA 3.359 57.353 54.000 -0.011 0.000 0.829 80 D CB -0.028 40.770 40.800 -0.004 0.000 0.961 80 D HN -0.292 8.081 8.370 0.006 0.000 0.460 81 L N 0.058 121.259 121.223 -0.036 0.000 2.083 81 L HA -0.264 4.039 4.340 -0.061 0.000 0.209 81 L C 0.942 177.740 176.870 -0.120 0.000 1.083 81 L CA 3.024 57.818 54.840 -0.077 0.000 0.752 81 L CB 0.254 42.259 42.059 -0.090 0.000 0.899 81 L HN -0.188 7.830 8.230 -0.019 0.201 0.433 82 C N -7.238 111.999 119.300 -0.106 0.000 2.697 82 C HA 0.065 4.439 4.460 -0.144 0.000 0.267 82 C C -0.638 174.314 174.990 -0.062 0.000 1.278 82 C CA -1.611 57.344 59.018 -0.106 0.000 1.708 82 C CB 0.706 28.393 27.740 -0.088 0.000 1.860 82 C HN 0.109 8.282 8.230 -0.076 0.012 0.589 83 D N 1.812 122.185 120.400 -0.046 0.000 2.746 83 D HA -0.401 4.294 4.640 -0.025 -0.069 0.241 83 D C -0.070 176.217 176.300 -0.022 0.000 1.140 83 D CA 1.246 55.228 54.000 -0.030 0.000 0.707 83 D CB -1.855 38.928 40.800 -0.028 0.000 1.034 83 D HN -0.350 7.775 8.370 -0.049 0.216 0.423 84 G N -2.798 105.991 108.800 -0.018 0.000 2.148 84 G HA2 -0.485 3.471 3.960 -0.006 0.000 0.254 84 G HA3 -0.485 3.469 3.960 -0.009 0.000 0.254 84 G C -1.030 173.865 174.900 -0.009 0.000 0.981 84 G CA 0.081 45.175 45.100 -0.010 0.000 0.670 84 G HN 0.309 8.587 8.290 -0.020 0.000 0.528 85 D N 0.539 120.931 120.400 -0.014 0.000 2.380 85 D HA 0.138 4.774 4.640 -0.006 0.000 0.230 85 D C 0.319 176.619 176.300 -0.000 0.000 1.154 85 D CA -1.002 52.992 54.000 -0.009 0.000 0.859 85 D CB 0.090 40.880 40.800 -0.016 0.000 1.045 85 D HN -0.701 7.623 8.370 -0.022 0.033 0.495 86 L N 6.281 127.507 121.223 0.006 0.000 2.046 86 L HA -0.295 4.056 4.340 0.019 0.000 0.208 86 L C 1.530 178.413 176.870 0.023 0.000 1.077 86 L CA 3.181 58.030 54.840 0.015 0.000 0.747 86 L CB -0.782 41.285 42.059 0.014 0.000 0.896 86 L HN -0.012 8.220 8.230 0.004 0.000 0.432 87 N N -1.209 117.501 118.700 0.017 0.000 2.069 87 N HA -0.410 4.344 4.740 0.024 0.000 0.191 87 N C 1.788 177.318 175.510 0.032 0.000 1.031 87 N CA 3.244 56.306 53.050 0.021 0.000 0.852 87 N CB -0.538 37.956 38.487 0.012 0.000 1.018 87 N HN -0.157 8.230 8.380 0.011 0.000 0.423 88 K N -0.027 120.387 120.400 0.023 0.000 2.032 88 K HA -0.327 4.012 4.320 0.032 0.000 0.209 88 K C 1.915 178.558 176.600 0.072 0.000 1.048 88 K CA 3.013 59.315 56.287 0.026 0.000 0.927 88 K CB -0.184 32.305 32.500 -0.018 0.000 0.712 88 K HN 0.183 8.837 8.250 0.011 -0.398 0.441 89 A N -0.851 122.004 122.820 0.058 0.000 1.877 89 A HA -0.144 4.250 4.320 0.122 0.000 0.216 89 A C 3.064 180.731 177.584 0.138 0.000 1.186 89 A CA 2.808 54.904 52.037 0.098 0.000 0.620 89 A CB -0.648 18.387 19.000 0.058 0.000 0.822 89 A HN -0.164 7.932 8.150 0.031 0.073 0.443 90 I N -1.261 119.365 120.570 0.092 0.000 2.179 90 I HA -0.603 3.615 4.170 0.080 0.000 0.242 90 I C 1.950 178.123 176.117 0.093 0.000 1.088 90 I CA 4.075 65.423 61.300 0.080 0.000 1.357 90 I CB -0.253 37.777 38.000 0.050 0.000 1.051 90 I HN 0.380 8.631 8.210 0.068 0.000 0.409 91 K N -0.594 119.863 120.400 0.096 0.000 2.057 91 K HA -0.321 4.036 4.320 0.062 0.000 0.207 91 K C 2.207 178.886 176.600 0.132 0.000 1.049 91 K CA 2.899 59.239 56.287 0.090 0.000 0.931 91 K CB -0.590 31.949 32.500 0.066 0.000 0.714 91 K HN -0.350 7.952 8.250 0.086 0.000 0.440 92 F N 0.405 120.373 119.950 0.030 0.000 2.134 92 F HA -0.376 4.175 4.527 0.039 0.000 0.299 92 F C 1.338 177.219 175.800 0.136 0.000 1.097 92 F CA 3.338 61.380 58.000 0.070 0.000 1.264 92 F CB 0.326 39.367 39.000 0.069 0.000 1.001 92 F HN 0.089 8.568 8.300 0.297 0.000 0.479 93 K N 0.261 120.767 120.400 0.177 0.000 2.026 93 K HA -0.441 3.904 4.320 0.042 0.000 0.208 93 K C 2.314 178.924 176.600 0.017 0.000 1.048 93 K CA 3.858 60.189 56.287 0.073 0.000 0.929 93 K CB -0.110 32.447 32.500 0.095 0.000 0.713 93 K HN -0.177 8.228 8.250 0.259 0.000 0.439 94 I N -0.827 119.766 120.570 0.037 0.000 2.226 94 I HA -0.502 3.680 4.170 0.021 0.000 0.245 94 I C 1.993 178.130 176.117 0.033 0.000 1.100 94 I CA 3.777 65.094 61.300 0.028 0.000 1.374 94 I CB -0.112 37.907 38.000 0.032 0.000 1.057 94 I HN -0.290 7.956 8.210 0.061 0.000 0.413 95 L N -1.052 120.196 121.223 0.041 0.000 2.083 95 L HA -0.428 3.982 4.340 0.116 0.000 0.209 95 L C 2.490 179.489 176.870 0.215 0.000 1.083 95 L CA 3.166 58.078 54.840 0.120 0.000 0.752 95 L CB -0.701 41.369 42.059 0.019 0.000 0.899 95 L HN -0.332 7.905 8.230 0.024 0.008 0.433 96 I N -0.744 119.855 120.570 0.048 0.000 2.226 96 I HA -0.647 3.362 4.170 -0.269 0.000 0.245 96 I C 1.902 177.951 176.117 -0.113 0.000 1.100 96 I CA 4.362 65.577 61.300 -0.143 0.000 1.374 96 I CB -0.561 37.288 38.000 -0.252 0.000 1.057 96 I HN 0.117 8.220 8.210 -0.035 0.086 0.413 97 N N -0.395 118.274 118.700 -0.052 0.000 2.120 97 N HA -0.360 4.339 4.740 -0.067 0.000 0.188 97 N C 1.843 177.340 175.510 -0.022 0.000 1.024 97 N CA 3.766 56.791 53.050 -0.042 0.000 0.852 97 N CB 0.028 38.503 38.487 -0.020 0.000 1.003 97 N HN -0.257 8.104 8.380 -0.032 0.000 0.424 98 K N 0.035 120.445 120.400 0.018 0.000 2.057 98 K HA -0.360 3.978 4.320 0.030 0.000 0.207 98 K C 2.613 179.241 176.600 0.047 0.000 1.049 98 K CA 3.069 59.383 56.287 0.046 0.000 0.931 98 K CB -0.190 32.360 32.500 0.084 0.000 0.714 98 K HN -0.189 8.079 8.250 0.031 0.000 0.440 99 M N -1.267 118.357 119.600 0.041 0.000 2.108 99 M HA -0.314 4.217 4.480 0.084 0.000 0.261 99 M C 1.486 177.718 176.300 -0.114 0.000 1.066 99 M CA 2.651 57.923 55.300 -0.046 0.000 1.107 99 M CB -0.661 31.723 32.600 -0.360 0.000 1.356 99 M HN 0.188 8.330 8.290 0.065 0.187 0.406 100 R N -1.990 118.427 120.500 -0.139 0.000 2.052 100 R HA -0.115 4.129 4.340 -0.160 0.000 0.224 100 R C 1.729 177.991 176.300 -0.063 0.000 1.149 100 R CA 2.156 58.177 56.100 -0.132 0.000 0.962 100 R CB 0.482 30.692 30.300 -0.150 0.000 0.856 100 R HN -0.286 7.802 8.270 -0.132 0.103 0.433 101 D N -2.566 117.808 120.400 -0.043 0.000 2.123 101 D HA -0.078 4.546 4.640 -0.026 0.000 0.200 101 D C 0.472 176.770 176.300 -0.004 0.000 0.976 101 D CA 1.941 55.928 54.000 -0.022 0.000 0.831 101 D CB 0.804 41.593 40.800 -0.017 0.000 0.974 101 D HN -0.023 8.319 8.370 -0.046 0.000 0.469 102 S N 0.000 115.705 115.700 0.009 0.000 2.498 102 S HA 0.000 4.481 4.470 0.019 0.000 0.327 102 S CA 0.000 58.215 58.200 0.024 0.000 1.107 102 S CB 0.000 63.220 63.200 0.033 0.000 0.593 102 S HN 0.000 8.209 8.310 0.007 0.106 0.517