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 2kfg_1_A DATA FIRST_RESID 35 DATA SEQUENCE GPLGSDDVEW VVGKDKPTYD EIFYTLSPVN GKITGANAKK EMVKSKLPNT DATA SEQUENCE VLGKIWKLAD VDKDGLLDDE EFALANHLIK VKLEGHELPA DLPPHLVPPS DATA SEQUENCE KRRHE 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.984 3.960 0.041 0.000 0.244 35 G C 0.000 174.908 174.900 0.013 0.000 0.946 35 G CA 0.000 45.115 45.100 0.026 0.000 0.502 36 P HA 0.194 4.616 4.420 0.004 0.000 0.275 36 P C -0.615 176.689 177.300 0.007 0.000 1.227 36 P CA -0.912 62.191 63.100 0.005 0.000 0.781 36 P CB 0.525 32.227 31.700 0.004 0.000 0.906 37 L N 2.091 123.317 121.223 0.006 0.000 2.626 37 L HA -0.299 4.044 4.340 0.005 0.000 0.571 37 L C -1.149 175.726 176.870 0.008 0.000 1.001 37 L CA 0.751 55.594 54.840 0.006 0.000 1.280 37 L CB -0.495 41.567 42.059 0.005 0.000 1.779 37 L HN 0.428 8.661 8.230 0.005 0.000 0.887 38 G N 3.413 112.217 108.800 0.007 0.000 2.680 38 G HA2 0.077 4.042 3.960 0.008 0.000 0.092 38 G HA3 0.077 4.043 3.960 0.010 0.000 0.092 38 G C -1.099 173.804 174.900 0.005 0.000 1.097 38 G CA 0.733 45.838 45.100 0.008 0.000 1.368 38 G HN 0.278 8.571 8.290 0.005 0.000 0.619 39 S N -0.200 115.503 115.700 0.004 0.000 2.590 39 S HA -0.092 4.378 4.470 0.001 0.000 0.281 39 S C -0.271 174.328 174.600 -0.001 0.000 1.068 39 S CA 0.356 58.557 58.200 0.002 0.000 1.193 39 S CB 0.744 63.946 63.200 0.002 0.000 1.040 39 S HN -0.038 8.275 8.310 0.005 0.000 0.544 40 D N 4.096 124.494 120.400 -0.004 0.000 2.435 40 D HA 0.009 4.643 4.640 -0.009 0.000 0.230 40 D C -1.372 174.923 176.300 -0.007 0.000 1.215 40 D CA 0.150 54.144 54.000 -0.010 0.000 0.947 40 D CB -0.178 40.608 40.800 -0.022 0.000 1.048 40 D HN -0.232 8.137 8.370 -0.001 0.000 0.512 41 D N 4.302 124.700 120.400 -0.002 0.000 2.391 41 D HA 0.253 4.895 4.640 0.002 0.000 0.245 41 D C -0.622 175.684 176.300 0.010 0.000 1.069 41 D CA -0.020 53.982 54.000 0.003 0.000 0.831 41 D CB 2.589 43.391 40.800 0.005 0.000 1.204 41 D HN -0.214 8.155 8.370 -0.003 0.000 0.503 42 V N 3.471 123.398 119.914 0.022 0.000 2.378 42 V HA 0.175 4.317 4.120 0.038 0.000 0.288 42 V C -0.548 175.594 176.094 0.080 0.000 1.016 42 V CA -0.432 61.896 62.300 0.047 0.000 0.840 42 V CB 1.415 33.270 31.823 0.053 0.000 0.994 42 V HN 0.257 8.457 8.190 0.018 0.000 0.431 43 E N 8.387 128.628 120.200 0.070 0.000 2.029 43 E HA -0.077 4.330 4.350 0.096 0.000 0.276 43 E C -1.340 175.360 176.600 0.167 0.000 1.163 43 E CA -0.558 55.893 56.400 0.084 0.000 0.909 43 E CB 0.217 29.927 29.700 0.017 0.000 1.046 43 E HN 0.274 8.656 8.360 0.036 0.000 0.406 44 W N 7.458 128.752 121.300 -0.009 0.000 2.529 44 W HA -0.151 4.696 4.660 0.014 -0.178 0.319 44 W C 1.329 177.828 176.519 -0.033 0.000 1.362 44 W CA -0.785 56.552 57.345 -0.013 0.000 1.348 44 W CB 0.028 29.470 29.460 -0.031 0.000 1.403 44 W HN 0.183 8.550 8.180 0.311 0.000 0.519 45 V N 10.079 129.852 119.914 -0.235 0.000 2.324 45 V HA -0.519 3.492 4.120 -0.181 0.000 0.250 45 V C 1.525 177.252 176.094 -0.612 0.000 1.060 45 V CA 4.241 66.345 62.300 -0.326 0.000 1.042 45 V CB -0.355 31.335 31.823 -0.222 0.000 0.650 45 V HN -0.043 8.123 8.190 -0.039 0.000 0.450 46 V N -4.305 114.877 119.914 -1.220 0.000 3.510 46 V HA -0.124 3.654 4.120 -0.797 -0.136 0.270 46 V C 0.473 175.931 176.094 -1.061 0.000 1.201 46 V CA 1.082 62.638 62.300 -1.239 0.000 1.166 46 V CB -1.418 29.511 31.823 -1.489 0.000 0.825 46 V HN -0.144 7.030 8.190 -1.659 0.020 0.484 47 G N -2.513 105.788 108.800 -0.832 0.000 2.712 47 G HA2 -0.056 3.822 3.960 -0.138 0.000 0.212 47 G HA3 -0.056 3.967 3.960 0.104 0.000 0.212 47 G C 1.138 175.955 174.900 -0.139 0.000 1.142 47 G CA 0.807 45.779 45.100 -0.214 0.000 0.789 47 G HN -0.090 7.492 8.290 -0.824 0.214 0.535 48 K N 0.133 120.417 120.400 -0.193 0.000 2.243 48 K HA 0.010 4.280 4.320 -0.082 0.000 0.201 48 K C -0.104 176.407 176.600 -0.148 0.000 1.051 48 K CA 1.202 57.413 56.287 -0.126 0.000 0.970 48 K CB 0.146 32.581 32.500 -0.107 0.000 0.755 48 K HN -0.701 7.331 8.250 -0.280 0.050 0.465 49 D N -4.746 115.523 120.400 -0.218 0.000 2.696 49 D HA 0.124 4.625 4.640 -0.232 0.000 0.269 49 D C -1.096 174.883 176.300 -0.535 0.000 1.319 49 D CA -1.215 52.610 54.000 -0.291 0.000 0.826 49 D CB -0.442 40.223 40.800 -0.225 0.000 1.086 49 D HN -0.108 8.109 8.370 -0.254 0.000 0.481 50 K N 0.588 120.779 120.400 -0.349 0.000 2.076 50 K HA 0.091 4.208 4.320 -0.339 0.000 0.204 50 K C -0.985 175.494 176.600 -0.202 0.000 1.051 50 K CA 4.156 60.286 56.287 -0.262 0.000 0.949 50 K CB -1.042 31.438 32.500 -0.033 0.000 0.726 50 K HN -0.798 7.236 8.250 -0.234 0.076 0.443 51 P HA -0.166 4.270 4.420 0.026 0.000 0.219 51 P C 1.135 178.411 177.300 -0.041 0.000 1.144 51 P CA 2.958 66.036 63.100 -0.038 0.000 0.806 51 P CB -0.485 31.196 31.700 -0.032 0.000 0.771 52 T N -0.419 114.025 114.554 -0.184 0.000 2.737 52 T HA -0.247 4.086 4.350 -0.028 0.000 0.265 52 T C 1.613 176.337 174.700 0.040 0.000 1.038 52 T CA 5.247 67.268 62.100 -0.132 0.000 1.144 52 T CB -0.493 68.211 68.868 -0.273 0.000 0.866 52 T HN -0.368 7.641 8.240 -0.316 0.042 0.434 53 Y N -0.402 119.953 120.300 0.091 0.000 2.439 53 Y HA -0.065 4.598 4.550 0.190 0.000 0.292 53 Y C 2.143 178.251 175.900 0.347 0.000 1.130 53 Y CA -0.370 57.828 58.100 0.164 0.000 1.254 53 Y CB -1.740 36.709 38.460 -0.018 0.000 1.000 53 Y HN -0.318 7.556 8.280 -0.530 0.088 0.554 54 D N 0.537 121.123 120.400 0.310 0.000 2.117 54 D HA -0.329 4.413 4.640 0.169 0.000 0.198 54 D C 1.766 178.259 176.300 0.322 0.000 0.982 54 D CA 3.818 57.959 54.000 0.235 0.000 0.828 54 D CB 0.005 40.893 40.800 0.147 0.000 0.967 54 D HN 0.061 8.412 8.370 0.177 0.125 0.464 55 E N 0.307 120.674 120.200 0.278 0.000 2.051 55 E HA -0.250 4.285 4.350 0.309 0.000 0.192 55 E C 2.794 179.563 176.600 0.281 0.000 0.991 55 E CA 2.557 59.117 56.400 0.267 0.000 0.799 55 E CB -0.218 29.585 29.700 0.172 0.000 0.748 55 E HN -0.424 8.062 8.360 0.210 0.000 0.449 56 I N -0.059 120.701 120.570 0.316 0.000 2.286 56 I HA -0.336 3.971 4.170 0.228 0.000 0.248 56 I C 1.613 177.875 176.117 0.241 0.000 1.115 56 I CA 3.653 65.145 61.300 0.321 0.000 1.392 56 I CB 0.065 38.341 38.000 0.461 0.000 1.065 56 I HN -0.456 7.952 8.210 0.331 0.000 0.418 57 F N 0.136 120.155 119.950 0.115 0.000 2.065 57 F HA -0.494 3.620 4.527 -0.688 0.000 0.298 57 F C 2.141 177.782 175.800 -0.264 0.000 1.112 57 F CA 4.153 61.983 58.000 -0.283 0.000 1.212 57 F CB 0.266 39.108 39.000 -0.263 0.000 0.975 57 F HN -0.298 8.140 8.300 0.557 0.196 0.476 58 Y N -4.055 116.365 120.300 0.199 0.000 2.457 58 Y HA -0.175 4.393 4.550 0.029 0.000 0.292 58 Y C 1.969 177.868 175.900 -0.001 0.000 1.125 58 Y CA 2.731 60.885 58.100 0.090 0.000 1.254 58 Y CB -0.410 38.144 38.460 0.155 0.000 1.012 58 Y HN -0.377 8.079 8.280 0.293 0.000 0.555 59 T N -4.486 110.155 114.554 0.145 0.000 3.169 59 T HA -0.022 4.379 4.350 0.086 0.000 0.250 59 T C 0.082 174.785 174.700 0.005 0.000 1.111 59 T CA 1.312 63.461 62.100 0.082 0.000 1.010 59 T CB -0.873 68.055 68.868 0.100 0.000 0.984 59 T HN -0.719 7.481 8.240 0.168 0.141 0.537 60 L N 0.538 121.708 121.223 -0.089 0.000 2.640 60 L HA 0.287 4.578 4.340 -0.082 0.000 0.230 60 L C -1.058 175.716 176.870 -0.160 0.000 1.123 60 L CA -0.713 54.036 54.840 -0.151 0.000 0.900 60 L CB 0.497 42.380 42.059 -0.293 0.000 1.146 60 L HN -0.877 7.087 8.230 -0.128 0.189 0.484 61 S N -3.430 112.198 115.700 -0.120 0.000 3.644 61 S HA -0.204 4.246 4.470 -0.034 0.000 0.584 61 S C -2.483 172.021 174.600 -0.159 0.000 0.658 61 S CA 0.271 58.418 58.200 -0.088 0.000 1.414 61 S CB -0.733 62.432 63.200 -0.058 0.000 0.901 61 S HN -0.692 7.503 8.310 -0.078 0.068 0.867 62 P HA 0.054 4.252 4.420 -0.370 0.000 0.278 62 P C -1.392 175.867 177.300 -0.068 0.000 1.258 62 P CA -1.067 61.893 63.100 -0.234 0.000 0.811 62 P CB 0.757 32.311 31.700 -0.244 0.000 1.063 63 V N 1.605 121.489 119.914 -0.049 0.000 2.293 63 V HA 0.109 4.236 4.120 0.011 0.000 0.275 63 V C -0.482 175.641 176.094 0.048 0.000 1.021 63 V CA -0.811 61.493 62.300 0.005 0.000 0.815 63 V CB 0.079 31.901 31.823 -0.002 0.000 1.025 63 V HN 0.201 8.219 8.190 -0.087 0.120 0.448 64 N N 8.035 126.776 118.700 0.068 0.000 2.782 64 N HA -0.339 4.448 4.740 0.079 0.000 0.251 64 N C -0.302 175.284 175.510 0.127 0.000 1.101 64 N CA 0.345 53.445 53.050 0.083 0.000 0.764 64 N CB -0.669 37.854 38.487 0.060 0.000 1.122 64 N HN 0.894 9.312 8.380 0.063 0.000 0.561 65 G N -6.028 102.885 108.800 0.189 0.000 2.175 65 G HA2 -0.424 3.798 3.960 0.436 0.000 0.244 65 G HA3 -0.424 3.677 3.960 0.235 0.000 0.244 65 G C -1.735 173.372 174.900 0.345 0.000 0.982 65 G CA -0.189 45.088 45.100 0.294 0.000 0.641 65 G HN -0.073 8.283 8.290 0.170 0.036 0.527 66 K N 0.083 120.626 120.400 0.237 0.000 2.471 66 K HA 0.400 5.061 4.320 0.568 0.000 0.252 66 K C -1.125 175.495 176.600 0.035 0.000 0.938 66 K CA -1.440 55.002 56.287 0.258 0.000 0.796 66 K CB 2.865 35.452 32.500 0.144 0.000 1.161 66 K HN -0.545 7.598 8.250 0.146 0.194 0.425 67 I N 2.924 123.414 120.570 -0.133 0.000 2.612 67 I HA 0.387 4.393 4.170 -0.274 0.000 0.295 67 I C -1.143 174.938 176.117 -0.060 0.000 1.011 67 I CA -1.108 60.014 61.300 -0.298 0.000 1.326 67 I CB 1.032 38.627 38.000 -0.674 0.000 1.427 67 I HN 0.528 8.761 8.210 0.038 0.000 0.537 68 T N -0.597 113.939 114.554 -0.030 0.000 2.849 68 T HA 0.338 4.765 4.350 0.129 0.000 0.276 68 T C 1.650 176.451 174.700 0.169 0.000 0.971 68 T CA -1.962 60.185 62.100 0.079 0.000 0.949 68 T CB 1.327 70.216 68.868 0.034 0.000 1.093 68 T HN 0.425 8.921 8.240 -0.090 -0.310 0.545 69 G N -1.987 106.936 108.800 0.205 0.000 2.509 69 G HA2 -0.182 4.000 3.960 0.370 0.000 0.218 69 G HA3 -0.182 3.699 3.960 -0.132 0.000 0.218 69 G C 0.175 175.077 174.900 0.004 0.000 1.124 69 G CA 1.572 46.735 45.100 0.105 0.000 0.776 69 G HN 0.715 9.103 8.290 0.164 0.000 0.547 70 A N 1.978 124.798 122.820 0.001 0.000 1.841 70 A HA -0.252 4.047 4.320 -0.036 0.000 0.214 70 A C 1.684 179.261 177.584 -0.011 0.000 1.195 70 A CA 2.930 54.955 52.037 -0.020 0.000 0.611 70 A CB -0.260 18.726 19.000 -0.025 0.000 0.835 70 A HN -0.567 7.540 8.150 0.015 0.052 0.443 71 N N -1.033 117.650 118.700 -0.028 0.000 2.120 71 N HA -0.390 4.319 4.740 -0.052 0.000 0.188 71 N C 2.134 177.628 175.510 -0.025 0.000 1.024 71 N CA 3.575 56.586 53.050 -0.064 0.000 0.852 71 N CB -0.363 38.029 38.487 -0.159 0.000 1.003 71 N HN -0.718 7.642 8.380 -0.033 0.000 0.424 72 A N 0.385 123.226 122.820 0.036 0.000 1.877 72 A HA -0.268 4.149 4.320 0.162 0.000 0.216 72 A C 1.783 179.490 177.584 0.205 0.000 1.186 72 A CA 3.116 55.266 52.037 0.188 0.000 0.620 72 A CB -0.765 18.480 19.000 0.408 0.000 0.822 72 A HN -0.143 8.030 8.150 0.038 0.000 0.443 73 K N -1.823 118.656 120.400 0.131 0.000 2.148 73 K HA -0.259 4.125 4.320 0.107 0.000 0.204 73 K C 2.353 178.985 176.600 0.053 0.000 1.050 73 K CA 2.696 59.025 56.287 0.070 0.000 0.942 73 K CB -0.122 32.364 32.500 -0.023 0.000 0.724 73 K HN -0.383 7.824 8.250 0.101 0.104 0.446 74 K N -1.251 119.173 120.400 0.039 0.000 2.032 74 K HA -0.392 3.940 4.320 0.020 0.000 0.209 74 K C 2.454 179.086 176.600 0.054 0.000 1.048 74 K CA 3.692 59.997 56.287 0.030 0.000 0.927 74 K CB -0.209 32.298 32.500 0.012 0.000 0.712 74 K HN -0.172 8.097 8.250 0.031 0.000 0.441 75 E N -0.373 119.878 120.200 0.086 0.000 2.077 75 E HA -0.244 4.165 4.350 0.099 0.000 0.193 75 E C 2.417 179.086 176.600 0.114 0.000 0.989 75 E CA 2.435 58.909 56.400 0.124 0.000 0.800 75 E CB -0.429 29.403 29.700 0.221 0.000 0.746 75 E HN -0.448 7.963 8.360 0.085 0.000 0.452 76 M N -2.834 116.841 119.600 0.125 0.000 2.296 76 M HA -0.267 4.264 4.480 0.086 0.000 0.265 76 M C 2.261 178.597 176.300 0.060 0.000 1.064 76 M CA 3.793 59.151 55.300 0.098 0.000 1.109 76 M CB 0.475 33.151 32.600 0.126 0.000 1.396 76 M HN 0.021 8.327 8.290 0.147 0.072 0.430 77 V N -4.580 115.364 119.914 0.049 0.000 2.951 77 V HA -0.100 4.036 4.120 0.026 0.000 0.255 77 V C 0.820 176.931 176.094 0.029 0.000 1.088 77 V CA 1.884 64.202 62.300 0.030 0.000 1.109 77 V CB -0.437 31.397 31.823 0.019 0.000 0.724 77 V HN -0.044 8.161 8.190 0.056 0.018 0.471 78 K N 0.155 120.578 120.400 0.038 0.000 2.432 78 K HA -0.180 4.156 4.320 0.027 0.000 0.196 78 K C 1.576 178.196 176.600 0.034 0.000 1.038 78 K CA 2.298 58.606 56.287 0.035 0.000 0.986 78 K CB -0.389 32.136 32.500 0.043 0.000 0.782 78 K HN -0.556 7.629 8.250 0.047 0.093 0.485 79 S N -1.862 113.860 115.700 0.036 0.000 2.515 79 S HA -0.078 4.407 4.470 0.024 0.000 0.231 79 S C -0.094 174.516 174.600 0.016 0.000 0.987 79 S CA 1.605 59.820 58.200 0.025 0.000 0.936 79 S CB -0.053 63.159 63.200 0.021 0.000 0.766 79 S HN -0.489 7.692 8.310 0.043 0.155 0.528 80 K N -4.752 115.658 120.400 0.017 0.000 3.230 80 K HA -0.420 3.993 4.320 0.012 -0.086 0.285 80 K C -1.202 175.403 176.600 0.009 0.000 1.196 80 K CA 0.947 57.241 56.287 0.012 0.000 0.838 80 K CB -3.156 29.349 32.500 0.009 0.000 1.262 80 K HN -0.261 7.797 8.250 0.022 0.205 0.492 81 L N -1.172 120.058 121.223 0.012 0.000 2.344 81 L HA 0.484 4.828 4.340 0.006 0.000 0.272 81 L C -1.241 175.635 176.870 0.011 0.000 1.035 81 L CA -3.076 51.770 54.840 0.010 0.000 0.807 81 L CB 0.240 42.306 42.059 0.012 0.000 1.237 81 L HN -0.787 7.427 8.230 0.016 0.026 0.442 82 P HA 0.046 4.469 4.420 0.004 0.000 0.272 82 P C -0.279 177.026 177.300 0.009 0.000 1.230 82 P CA -0.745 62.359 63.100 0.006 0.000 0.788 82 P CB 0.908 32.611 31.700 0.005 0.000 0.949 83 N N 0.781 119.483 118.700 0.003 0.000 2.309 83 N HA -0.288 4.454 4.740 0.003 0.000 0.182 83 N C 1.745 177.259 175.510 0.006 0.000 1.018 83 N CA 3.498 56.548 53.050 -0.001 0.000 0.876 83 N CB -0.387 38.090 38.487 -0.017 0.000 0.972 83 N HN 0.485 8.865 8.380 -0.001 0.000 0.434 84 T N 2.051 116.609 114.554 0.007 0.000 2.674 84 T HA -0.206 4.150 4.350 0.011 0.000 0.265 84 T C 1.713 176.428 174.700 0.025 0.000 1.039 84 T CA 3.900 66.008 62.100 0.013 0.000 1.150 84 T CB -0.428 68.446 68.868 0.010 0.000 0.864 84 T HN -0.155 8.061 8.240 0.004 0.027 0.427 85 V N 1.306 121.234 119.914 0.024 0.000 2.295 85 V HA -0.425 3.714 4.120 0.031 0.000 0.246 85 V C 1.578 177.700 176.094 0.047 0.000 1.049 85 V CA 3.939 66.257 62.300 0.030 0.000 1.024 85 V CB -0.805 31.031 31.823 0.021 0.000 0.648 85 V HN -0.194 8.006 8.190 0.018 0.000 0.447 86 L N -2.053 119.200 121.223 0.050 0.000 2.079 86 L HA -0.407 3.985 4.340 0.087 0.000 0.210 86 L C 2.486 179.429 176.870 0.121 0.000 1.081 86 L CA 3.093 57.981 54.840 0.081 0.000 0.752 86 L CB -1.186 40.913 42.059 0.065 0.000 0.896 86 L HN 0.205 8.457 8.230 0.036 0.000 0.433 87 G N -1.804 107.044 108.800 0.079 0.000 2.421 87 G HA2 -0.346 3.667 3.960 0.088 0.000 0.216 87 G HA3 -0.346 3.668 3.960 0.043 -0.028 0.216 87 G C 0.621 175.604 174.900 0.140 0.000 1.171 87 G CA 2.033 47.185 45.100 0.088 0.000 0.775 87 G HN 0.461 8.571 8.290 0.049 0.210 0.543 88 K N 1.540 121.999 120.400 0.098 0.000 2.148 88 K HA -0.289 4.088 4.320 0.095 0.000 0.204 88 K C 2.333 178.996 176.600 0.106 0.000 1.050 88 K CA 2.671 59.013 56.287 0.091 0.000 0.942 88 K CB -0.436 32.098 32.500 0.057 0.000 0.724 88 K HN -0.449 7.844 8.250 0.072 0.000 0.446 89 I N 0.683 121.320 120.570 0.112 0.000 2.127 89 I HA -0.528 3.679 4.170 0.062 0.000 0.241 89 I C 1.602 177.800 176.117 0.135 0.000 1.075 89 I CA 4.252 65.611 61.300 0.100 0.000 1.334 89 I CB -0.180 37.873 38.000 0.089 0.000 1.040 89 I HN -0.193 7.999 8.210 0.104 0.081 0.405 90 W N 0.288 121.601 121.300 0.021 0.000 2.335 90 W HA -0.523 4.162 4.660 0.042 0.000 0.311 90 W C 1.510 178.046 176.519 0.028 0.000 1.213 90 W CA 4.331 61.695 57.345 0.031 0.000 1.274 90 W CB 0.086 29.564 29.460 0.030 0.000 1.148 90 W HN 0.051 8.368 8.180 0.349 0.073 0.498 91 K N -5.110 115.472 120.400 0.302 0.000 2.283 91 K HA -0.293 4.177 4.320 0.249 0.000 0.202 91 K C 1.315 177.954 176.600 0.064 0.000 1.048 91 K CA 3.082 59.485 56.287 0.193 0.000 0.948 91 K CB -0.220 32.379 32.500 0.164 0.000 0.742 91 K HN -0.361 8.084 8.250 0.325 0.000 0.458 92 L N -3.717 117.529 121.223 0.039 0.000 2.253 92 L HA -0.058 4.286 4.340 0.006 0.000 0.205 92 L C 0.915 177.764 176.870 -0.035 0.000 1.078 92 L CA 1.158 56.001 54.840 0.006 0.000 0.805 92 L CB 0.604 42.675 42.059 0.020 0.000 0.963 92 L HN -0.693 7.439 8.230 0.067 0.138 0.459 93 A N -3.241 119.533 122.820 -0.075 0.000 2.132 93 A HA -0.083 4.207 4.320 -0.049 0.000 0.213 93 A C -0.177 177.276 177.584 -0.217 0.000 1.154 93 A CA 0.610 52.578 52.037 -0.115 0.000 0.753 93 A CB 0.775 19.704 19.000 -0.120 0.000 0.826 93 A HN -0.104 7.914 8.150 -0.063 0.094 0.469 94 D N -0.425 119.785 120.400 -0.317 0.000 2.498 94 D HA -0.007 4.471 4.640 -0.424 -0.092 0.229 94 D C 1.004 177.201 176.300 -0.171 0.000 1.188 94 D CA -1.144 52.637 54.000 -0.364 0.000 1.028 94 D CB -1.121 39.398 40.800 -0.470 0.000 1.087 94 D HN -0.188 7.978 8.370 -0.273 0.041 0.510 95 V N 5.388 125.214 119.914 -0.147 0.000 2.332 95 V HA -0.490 3.571 4.120 -0.098 0.000 0.248 95 V C 1.093 177.135 176.094 -0.088 0.000 1.055 95 V CA 3.217 65.450 62.300 -0.112 0.000 1.038 95 V CB -0.093 31.648 31.823 -0.137 0.000 0.651 95 V HN -0.037 8.028 8.190 -0.164 0.026 0.450 96 D N -2.004 118.347 120.400 -0.082 0.000 2.269 96 D HA -0.198 4.414 4.640 -0.048 0.000 0.208 96 D C 0.112 176.398 176.300 -0.024 0.000 0.963 96 D CA 1.695 55.666 54.000 -0.048 0.000 0.864 96 D CB 0.192 40.972 40.800 -0.033 0.000 0.936 96 D HN 0.194 8.970 8.370 -0.100 -0.467 0.505 97 K N -4.428 115.955 120.400 -0.027 0.000 3.244 97 K HA -0.290 4.208 4.320 0.027 -0.161 0.270 97 K C -1.448 175.185 176.600 0.056 0.000 1.016 97 K CA 0.982 57.281 56.287 0.020 0.000 0.754 97 K CB -2.818 29.695 32.500 0.021 0.000 1.326 97 K HN -0.177 7.925 8.250 -0.064 0.110 0.465 98 D N -3.689 116.751 120.400 0.066 0.000 2.527 98 D HA 0.048 4.732 4.640 0.075 0.000 0.224 98 D C 0.964 177.355 176.300 0.152 0.000 1.217 98 D CA -0.704 53.346 54.000 0.083 0.000 0.819 98 D CB -0.477 40.352 40.800 0.048 0.000 1.061 98 D HN -0.295 8.476 8.370 0.040 -0.377 0.515 99 G N 0.078 109.041 108.800 0.272 0.000 2.184 99 G HA2 -0.483 3.894 3.960 0.694 0.000 0.264 99 G HA3 -0.483 3.647 3.960 0.282 0.000 0.264 99 G C -1.862 173.372 174.900 0.558 0.000 0.975 99 G CA 0.982 46.354 45.100 0.454 0.000 0.642 99 G HN 0.152 8.901 8.290 0.267 -0.299 0.536 100 L N -2.297 119.099 121.223 0.288 0.000 2.303 100 L HA 0.259 4.836 4.340 0.305 -0.054 0.266 100 L C -0.905 175.945 176.870 -0.033 0.000 1.011 100 L CA -1.548 53.404 54.840 0.187 0.000 0.818 100 L CB 2.667 44.792 42.059 0.111 0.000 1.326 100 L HN -0.717 7.760 8.230 0.175 -0.142 0.435 101 L N 0.881 122.105 121.223 0.002 0.000 2.316 101 L HA 0.326 4.748 4.340 -0.140 -0.166 0.280 101 L C -1.089 175.906 176.870 0.209 0.000 1.006 101 L CA -1.186 53.651 54.840 -0.005 0.000 0.836 101 L CB 1.198 43.292 42.059 0.058 0.000 1.221 101 L HN 0.692 8.977 8.230 0.091 0.000 0.418 102 D N 4.739 125.209 120.400 0.117 0.000 2.398 102 D HA -0.002 4.769 4.640 0.218 0.000 0.264 102 D C 0.634 176.898 176.300 -0.061 0.000 1.263 102 D CA 0.620 54.673 54.000 0.089 0.000 1.037 102 D CB 2.711 43.499 40.800 -0.021 0.000 1.101 102 D HN 0.354 9.177 8.370 0.016 -0.443 0.551 103 D N -0.219 119.938 120.400 -0.406 0.000 2.123 103 D HA -0.328 3.577 4.640 -1.224 0.000 0.196 103 D C 1.700 177.935 176.300 -0.107 0.000 0.992 103 D CA 4.019 57.667 54.000 -0.587 0.000 0.833 103 D CB 0.316 40.844 40.800 -0.454 0.000 0.954 103 D HN 0.572 8.752 8.370 -0.317 0.000 0.455 104 E N -1.590 118.580 120.200 -0.050 0.000 2.170 104 E HA -0.205 4.367 4.350 0.369 0.000 0.191 104 E C 2.327 179.011 176.600 0.140 0.000 0.981 104 E CA 2.921 59.363 56.400 0.070 0.000 0.830 104 E CB -0.285 29.236 29.700 -0.298 0.000 0.775 104 E HN 0.020 8.296 8.360 -0.123 0.010 0.470 105 E N 1.054 121.274 120.200 0.035 0.000 2.047 105 E HA -0.218 4.247 4.350 -0.024 -0.129 0.191 105 E C 2.393 179.031 176.600 0.063 0.000 0.987 105 E CA 2.565 58.965 56.400 -0.000 0.000 0.799 105 E CB -0.057 29.589 29.700 -0.089 0.000 0.752 105 E HN -0.179 8.093 8.360 -0.009 0.083 0.449 106 F N 0.429 120.386 119.950 0.010 0.000 2.186 106 F HA -0.335 4.185 4.527 -0.011 0.000 0.299 106 F C 0.846 176.641 175.800 -0.009 0.000 1.090 106 F CA 2.631 60.663 58.000 0.053 0.000 1.307 106 F CB 0.012 39.186 39.000 0.289 0.000 1.019 106 F HN 0.342 8.820 8.300 0.298 0.000 0.489 107 A N 0.748 123.593 122.820 0.042 0.000 1.883 107 A HA -0.406 3.832 4.320 -0.136 0.000 0.217 107 A C 1.871 179.324 177.584 -0.217 0.000 1.186 107 A CA 3.332 55.368 52.037 -0.001 0.000 0.624 107 A CB -0.852 18.372 19.000 0.374 0.000 0.822 107 A HN -0.321 7.959 8.150 0.226 0.006 0.444 108 L N -1.982 119.247 121.223 0.009 0.000 2.046 108 L HA -0.470 3.863 4.340 -0.011 0.000 0.208 108 L C 2.197 178.999 176.870 -0.113 0.000 1.077 108 L CA 2.943 57.783 54.840 0.001 0.000 0.747 108 L CB -0.250 41.872 42.059 0.105 0.000 0.896 108 L HN -0.308 8.018 8.230 0.159 0.000 0.432 109 A N -0.841 121.868 122.820 -0.184 0.000 1.851 109 A HA -0.451 3.812 4.320 -0.095 0.000 0.216 109 A C 1.812 179.205 177.584 -0.319 0.000 1.195 109 A CA 3.326 55.249 52.037 -0.190 0.000 0.622 109 A CB -0.879 18.046 19.000 -0.126 0.000 0.831 109 A HN 0.226 8.281 8.150 -0.157 0.000 0.444 110 N N -2.256 116.046 118.700 -0.663 0.000 2.223 110 N HA -0.402 4.041 4.740 -0.495 0.000 0.185 110 N C 1.847 176.996 175.510 -0.601 0.000 1.016 110 N CA 3.279 55.861 53.050 -0.780 0.000 0.863 110 N CB 0.194 37.856 38.487 -1.375 0.000 0.983 110 N HN -0.118 7.749 8.380 -0.855 0.000 0.429 111 H N 2.085 120.754 119.070 -0.670 0.000 2.293 111 H HA -0.205 4.254 4.556 -0.163 0.000 0.300 111 H C 2.452 177.685 175.328 -0.158 0.000 1.082 111 H CA 3.826 59.699 56.048 -0.292 0.000 1.308 111 H CB 0.242 29.885 29.762 -0.198 0.000 1.375 111 H HN -0.211 7.610 8.280 -0.604 0.097 0.495 112 L N -2.350 118.819 121.223 -0.090 0.000 2.083 112 L HA -0.438 3.856 4.340 -0.077 0.000 0.209 112 L C 2.072 178.882 176.870 -0.100 0.000 1.083 112 L CA 3.176 57.971 54.840 -0.074 0.000 0.752 112 L CB -0.463 41.590 42.059 -0.010 0.000 0.899 112 L HN -0.132 8.068 8.230 -0.049 0.000 0.433 113 I N -1.208 119.292 120.570 -0.117 0.000 2.163 113 I HA -0.625 3.514 4.170 -0.051 0.000 0.243 113 I C 1.859 177.922 176.117 -0.089 0.000 1.085 113 I CA 4.217 65.465 61.300 -0.088 0.000 1.347 113 I CB -0.363 37.579 38.000 -0.097 0.000 1.044 113 I HN -0.083 8.033 8.210 -0.146 0.007 0.408 114 K N -0.746 119.575 120.400 -0.131 0.000 2.288 114 K HA -0.227 4.057 4.320 -0.060 0.000 0.201 114 K C 2.133 178.668 176.600 -0.107 0.000 1.048 114 K CA 3.191 59.417 56.287 -0.101 0.000 0.956 114 K CB -0.487 31.965 32.500 -0.080 0.000 0.746 114 K HN -0.389 7.676 8.250 -0.180 0.077 0.461 115 V N 1.365 121.180 119.914 -0.166 0.000 2.407 115 V HA -0.438 3.654 4.120 -0.048 0.000 0.248 115 V C 1.830 177.944 176.094 0.034 0.000 1.055 115 V CA 4.173 66.425 62.300 -0.079 0.000 1.049 115 V CB -0.693 31.055 31.823 -0.126 0.000 0.662 115 V HN 0.230 8.170 8.190 -0.235 0.109 0.455 116 K N -1.648 118.747 120.400 -0.008 0.000 2.097 116 K HA -0.172 4.404 4.320 0.022 -0.243 0.205 116 K C 2.523 179.110 176.600 -0.022 0.000 1.050 116 K CA 1.513 57.799 56.287 -0.001 0.000 0.938 116 K CB -0.680 31.815 32.500 -0.008 0.000 0.718 116 K HN -0.396 7.745 8.250 -0.041 0.085 0.442 117 L N -1.191 120.016 121.223 -0.027 0.000 2.083 117 L HA -0.228 4.094 4.340 -0.030 0.000 0.209 117 L C 1.652 178.498 176.870 -0.040 0.000 1.083 117 L CA 2.608 57.430 54.840 -0.030 0.000 0.752 117 L CB -0.451 41.593 42.059 -0.025 0.000 0.899 117 L HN -0.358 7.750 8.230 -0.033 0.102 0.433 118 E N -4.850 115.335 120.200 -0.026 0.000 2.472 118 E HA -0.082 4.245 4.350 -0.038 0.000 0.200 118 E C 0.520 176.999 176.600 -0.200 0.000 1.046 118 E CA 0.359 56.736 56.400 -0.037 0.000 0.871 118 E CB 0.213 29.974 29.700 0.101 0.000 0.806 118 E HN -0.109 8.063 8.360 -0.007 0.184 0.533 119 G N -1.811 106.870 108.800 -0.199 0.000 2.215 119 G HA2 -0.311 3.599 3.960 -0.156 0.000 0.198 119 G HA3 -0.311 3.468 3.960 -0.301 0.000 0.198 119 G C -0.664 173.983 174.900 -0.421 0.000 1.047 119 G CA 0.087 45.022 45.100 -0.276 0.000 0.747 119 G HN -0.462 7.551 8.290 -0.100 0.217 0.495 120 H N -1.335 117.719 119.070 -0.026 0.000 2.896 120 H HA 0.420 4.967 4.556 -0.015 0.000 0.318 120 H C -1.591 173.726 175.328 -0.019 0.000 1.409 120 H CA -1.600 54.435 56.048 -0.022 0.000 1.328 120 H CB 2.745 32.492 29.762 -0.026 0.000 1.940 120 H HN -0.118 8.138 8.280 -0.039 0.000 0.665 121 E N -1.086 119.201 120.200 0.146 0.000 2.320 121 E HA 0.387 4.767 4.350 0.051 0.000 0.264 121 E C -0.599 176.032 176.600 0.052 0.000 0.923 121 E CA -1.609 54.832 56.400 0.069 0.000 0.796 121 E CB 2.663 32.394 29.700 0.051 0.000 1.262 121 E HN 0.143 8.621 8.360 0.196 0.000 0.428 122 L N 1.682 122.926 121.223 0.034 0.000 2.265 122 L HA 0.460 4.814 4.340 0.024 0.000 0.289 122 L C -1.172 175.712 176.870 0.023 0.000 1.033 122 L CA -2.455 52.401 54.840 0.026 0.000 0.814 122 L CB 0.002 42.076 42.059 0.026 0.000 1.203 122 L HN 0.303 8.552 8.230 0.031 0.000 0.423 123 P HA 0.028 4.458 4.420 0.017 0.000 0.245 123 P C -0.804 176.504 177.300 0.013 0.000 1.212 123 P CA 0.251 63.359 63.100 0.014 0.000 0.774 123 P CB 0.239 31.944 31.700 0.009 0.000 0.999 124 A N -5.024 117.805 122.820 0.016 0.000 2.861 124 A HA -0.354 3.979 4.320 0.022 0.000 0.261 124 A C -1.738 175.851 177.584 0.009 0.000 1.351 124 A CA 0.926 52.973 52.037 0.017 0.000 0.904 124 A CB -0.865 18.146 19.000 0.019 0.000 1.076 124 A HN -0.151 7.914 8.150 0.018 0.096 0.729 125 D N -2.217 118.184 120.400 0.002 0.000 2.252 125 D HA 0.156 4.792 4.640 -0.007 0.000 0.245 125 D C -1.424 174.866 176.300 -0.018 0.000 1.009 125 D CA -0.307 53.688 54.000 -0.008 0.000 0.870 125 D CB 1.776 42.568 40.800 -0.013 0.000 1.251 125 D HN -0.383 7.928 8.370 0.004 0.060 0.460 126 L N 3.699 124.905 121.223 -0.028 0.000 2.417 126 L HA 0.405 4.723 4.340 -0.037 0.000 0.259 126 L C -2.231 174.595 176.870 -0.073 0.000 1.023 126 L CA -3.475 51.341 54.840 -0.039 0.000 0.901 126 L CB 1.980 44.025 42.059 -0.023 0.000 1.227 126 L HN -0.006 8.209 8.230 -0.025 0.000 0.454 127 P HA 0.305 4.634 4.420 -0.151 0.000 0.269 127 P C -0.698 176.472 177.300 -0.216 0.000 1.215 127 P CA -1.323 61.642 63.100 -0.225 0.000 0.780 127 P CB -0.356 31.077 31.700 -0.445 0.000 0.898 128 P HA -0.222 4.170 4.420 -0.045 0.000 0.218 128 P C -0.818 176.487 177.300 0.008 0.000 1.146 128 P CA 2.114 65.184 63.100 -0.050 0.000 0.813 128 P CB 0.187 31.891 31.700 0.008 0.000 0.778 129 H N -8.560 110.544 119.070 0.057 0.000 2.529 129 H HA 0.159 4.785 4.556 0.118 0.000 0.277 129 H C -0.295 175.147 175.328 0.189 0.000 1.004 129 H CA 0.177 56.288 56.048 0.105 0.000 1.167 129 H CB -0.391 29.408 29.762 0.061 0.000 1.445 129 H HN -0.311 7.659 8.280 -0.450 0.039 0.554 130 L N -0.367 120.863 121.223 0.011 0.000 2.470 130 L HA 0.291 4.729 4.340 0.164 0.000 0.219 130 L C -0.412 176.648 176.870 0.317 0.000 1.071 130 L CA 1.013 55.931 54.840 0.129 0.000 0.850 130 L CB 0.555 42.591 42.059 -0.039 0.000 1.040 130 L HN 0.246 8.179 8.230 -0.161 0.200 0.475 131 V N 1.049 121.029 119.914 0.111 0.000 2.465 131 V HA 0.251 4.387 4.120 0.028 0.000 0.279 131 V C -2.513 173.450 176.094 -0.218 0.000 1.045 131 V CA -3.518 58.773 62.300 -0.015 0.000 0.938 131 V CB 1.910 33.699 31.823 -0.057 0.000 0.986 131 V HN -0.510 7.700 8.190 0.032 0.000 0.467 132 P HA 0.174 3.942 4.420 -1.086 0.000 0.263 132 P C -1.476 175.607 177.300 -0.362 0.000 1.175 132 P CA -0.694 61.959 63.100 -0.745 0.000 0.761 132 P CB -0.222 31.024 31.700 -0.757 0.000 0.794 133 P HA -0.098 4.246 4.420 -0.125 0.000 0.239 133 P C 0.502 177.716 177.300 -0.144 0.000 1.184 133 P CA 1.442 64.447 63.100 -0.158 0.000 0.760 133 P CB 0.203 31.835 31.700 -0.113 0.000 0.884 134 S N -1.185 114.409 115.700 -0.176 0.000 2.603 134 S HA -0.133 4.274 4.470 -0.105 0.000 0.220 134 S C 0.553 175.088 174.600 -0.108 0.000 0.967 134 S CA 1.195 59.315 58.200 -0.134 0.000 0.920 134 S CB -0.403 62.705 63.200 -0.153 0.000 0.773 134 S HN -0.207 7.840 8.310 -0.242 0.117 0.529 135 K N -0.722 119.610 120.400 -0.113 0.000 2.440 135 K HA 0.178 4.454 4.320 -0.073 0.000 0.206 135 K C -0.549 176.010 176.600 -0.069 0.000 1.025 135 K CA -1.276 54.960 56.287 -0.086 0.000 1.135 135 K CB -0.030 32.415 32.500 -0.091 0.000 0.856 135 K HN -0.705 7.384 8.250 -0.134 0.081 0.502 136 R N 0.691 121.147 120.500 -0.074 0.000 2.346 136 R HA 0.112 4.414 4.340 -0.062 0.000 0.311 136 R C -0.335 175.928 176.300 -0.062 0.000 0.983 136 R CA -0.436 55.621 56.100 -0.072 0.000 0.880 136 R CB 0.915 31.160 30.300 -0.092 0.000 1.100 136 R HN -0.698 7.441 8.270 -0.082 0.081 0.453 137 R N 2.071 122.542 120.500 -0.048 0.000 2.549 137 R HA 0.162 4.507 4.340 0.009 0.000 0.259 137 R C -0.304 175.977 176.300 -0.033 0.000 1.095 137 R CA -0.696 55.396 56.100 -0.013 0.000 1.148 137 R CB 0.758 31.061 30.300 0.004 0.000 1.181 137 R HN 0.282 8.524 8.270 -0.048 0.000 0.571 138 H N 0.975 120.036 119.070 -0.014 0.000 2.724 138 H HA 0.234 4.783 4.556 -0.012 0.000 0.278 138 H C -0.975 174.348 175.328 -0.009 0.000 1.159 138 H CA 0.009 56.050 56.048 -0.011 0.000 1.254 138 H CB -0.426 29.330 29.762 -0.011 0.000 1.412 138 H HN 0.114 8.479 8.280 0.142 0.000 0.488 139 E N 0.000 120.240 120.200 0.067 0.000 2.725 139 E HA 0.000 4.389 4.350 0.065 0.000 0.291 139 E CA 0.000 56.434 56.400 0.056 0.000 0.976 139 E CB 0.000 29.710 29.700 0.017 0.000 0.812 139 E HN 0.000 8.348 8.360 -0.019 0.000 0.440