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 2ife_2_A DATA FIRST_RESID 90 DATA SEQUENCE VIQVKEIKFR PGTDEGDYQV KLRSLIRFLE EGDKAKITLR FRGREMAHQQ DATA SEQUENCE IGMEVLNRVK DDLQELAVVE SFPTKIEGRQ MIMVLAPKKK Q 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 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V C 0.000 176.092 176.094 -0.003 0.000 1.182 90 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 90 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 91 I N 1.537 122.106 120.570 -0.001 0.000 2.396 91 I HA 0.133 4.304 4.170 0.002 0.000 0.289 91 I C 0.041 176.153 176.117 -0.008 0.000 1.056 91 I CA -1.151 60.149 61.300 0.000 0.000 1.365 91 I CB -0.951 37.053 38.000 0.006 0.000 1.407 91 I HN -0.176 8.034 8.210 -0.000 0.000 0.509 92 Q N 6.348 126.139 119.800 -0.015 0.000 2.180 92 Q HA 0.232 4.554 4.340 -0.030 0.000 0.241 92 Q C -1.171 174.805 176.000 -0.039 0.000 0.970 92 Q CA -1.187 54.597 55.803 -0.032 0.000 0.919 92 Q CB 2.245 30.956 28.738 -0.044 0.000 1.222 92 Q HN 0.234 8.497 8.270 -0.011 0.000 0.482 93 V N 1.730 121.610 119.914 -0.057 0.000 2.370 93 V HA 0.680 5.025 4.120 -0.047 -0.253 0.279 93 V C -0.318 175.696 176.094 -0.133 0.000 1.029 93 V CA -1.082 61.177 62.300 -0.068 0.000 0.870 93 V CB 0.903 32.693 31.823 -0.055 0.000 0.984 93 V HN 0.325 8.479 8.190 -0.060 0.000 0.451 94 K N 8.174 128.467 120.400 -0.179 0.000 2.245 94 K HA 0.487 4.587 4.320 -0.367 0.000 0.234 94 K C -2.059 174.421 176.600 -0.201 0.000 1.021 94 K CA -2.520 53.543 56.287 -0.374 0.000 0.898 94 K CB 2.642 34.565 32.500 -0.963 0.000 1.163 94 K HN 0.239 8.427 8.250 -0.104 0.000 0.459 95 E N -0.385 119.694 120.200 -0.203 0.000 2.356 95 E HA 0.800 5.378 4.350 0.031 -0.209 0.275 95 E C -1.563 175.104 176.600 0.112 0.000 0.904 95 E CA -1.805 54.585 56.400 -0.017 0.000 0.757 95 E CB 3.737 33.405 29.700 -0.054 0.000 1.232 95 E HN 0.014 8.155 8.360 -0.365 0.000 0.442 96 I N 3.970 124.591 120.570 0.084 0.000 2.957 96 I HA 0.395 4.578 4.170 0.022 0.000 0.310 96 I C -2.224 173.754 176.117 -0.233 0.000 1.063 96 I CA -2.135 59.130 61.300 -0.057 0.000 1.033 96 I CB 4.192 42.074 38.000 -0.197 0.000 1.230 96 I HN 0.145 8.374 8.210 0.032 0.000 0.447 97 K N 2.669 122.858 120.400 -0.351 0.000 2.267 97 K HA 0.813 5.159 4.320 -0.287 -0.198 0.246 97 K C -0.751 175.486 176.600 -0.605 0.000 0.954 97 K CA -1.488 54.587 56.287 -0.353 0.000 0.824 97 K CB 2.210 34.601 32.500 -0.182 0.000 1.167 97 K HN -0.186 7.858 8.250 -0.344 0.000 0.431 98 F N 1.013 120.902 119.950 -0.102 0.000 2.553 98 F HA 0.219 4.667 4.527 -0.133 0.000 0.335 98 F C -1.225 174.445 175.800 -0.216 0.000 1.148 98 F CA -0.948 56.955 58.000 -0.161 0.000 0.963 98 F CB 2.092 40.966 39.000 -0.211 0.000 1.217 98 F HN -0.023 8.215 8.300 -0.104 0.000 0.441 99 R N 3.191 123.688 120.500 -0.004 0.000 2.546 99 R HA 0.561 4.960 4.340 -0.148 -0.147 0.266 99 R C -1.865 174.384 176.300 -0.085 0.000 1.086 99 R CA -2.571 53.481 56.100 -0.079 0.000 1.160 99 R CB 0.538 30.807 30.300 -0.050 0.000 1.138 99 R HN -0.390 7.897 8.270 0.029 0.000 0.567 100 P HA 0.012 4.385 4.420 -0.077 0.000 0.276 100 P C 0.225 177.502 177.300 -0.037 0.000 1.230 100 P CA 0.377 63.445 63.100 -0.053 0.000 0.776 100 P CB 0.203 31.900 31.700 -0.006 0.000 0.888 101 G N 3.091 111.867 108.800 -0.039 0.000 2.157 101 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.239 101 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.239 101 G C -0.087 174.811 174.900 -0.004 0.000 0.982 101 G CA 0.135 45.225 45.100 -0.016 0.000 0.650 101 G HN 0.387 8.644 8.290 -0.055 0.000 0.527 102 T N 3.327 117.864 114.554 -0.028 0.000 3.016 102 T HA 0.174 4.557 4.350 0.054 0.000 0.335 102 T C -1.536 173.151 174.700 -0.021 0.000 1.176 102 T CA 0.335 62.440 62.100 0.007 0.000 0.987 102 T CB -0.281 68.614 68.868 0.046 0.000 1.073 102 T HN -0.570 7.557 8.240 -0.070 0.072 0.547 103 D N 4.179 124.640 120.400 0.102 0.000 2.961 103 D HA 0.108 5.020 4.640 0.454 0.000 0.257 103 D C 0.229 176.635 176.300 0.177 0.000 1.211 103 D CA -1.359 52.773 54.000 0.219 0.000 1.066 103 D CB 2.239 43.113 40.800 0.123 0.000 1.291 103 D HN -0.702 7.715 8.370 0.079 0.000 0.629 104 E N -0.916 119.351 120.200 0.111 0.000 2.001 104 E HA -0.267 4.150 4.350 0.113 0.000 0.195 104 E C 0.648 177.276 176.600 0.046 0.000 1.002 104 E CA 2.835 59.281 56.400 0.077 0.000 0.819 104 E CB -0.129 29.586 29.700 0.025 0.000 0.769 104 E HN 0.282 8.687 8.360 0.074 0.000 0.454 105 G N -2.894 105.928 108.800 0.036 0.000 3.702 105 G HA2 0.075 4.036 3.960 0.002 0.000 0.288 105 G HA3 0.075 4.039 3.960 0.006 0.000 0.288 105 G C -1.353 173.576 174.900 0.050 0.000 1.193 105 G CA -0.505 44.608 45.100 0.021 0.000 0.952 105 G HN -0.220 8.091 8.290 0.035 0.000 0.544 106 D N 1.501 121.958 120.400 0.094 0.000 2.323 106 D HA 0.018 4.706 4.640 0.081 0.000 0.218 106 D C 0.159 176.575 176.300 0.194 0.000 0.973 106 D CA 0.761 54.830 54.000 0.115 0.000 0.890 106 D CB 0.608 41.474 40.800 0.110 0.000 1.011 106 D HN -0.337 7.910 8.370 0.117 0.193 0.499 107 Y N 1.515 121.858 120.300 0.072 0.000 2.090 107 Y HA -0.363 4.337 4.550 0.249 0.000 0.274 107 Y C 1.855 177.825 175.900 0.116 0.000 1.110 107 Y CA 1.888 60.056 58.100 0.114 0.000 1.092 107 Y CB 0.201 38.658 38.460 -0.004 0.000 0.992 107 Y HN -0.691 7.653 8.280 0.269 0.097 0.479 108 Q N -2.932 116.762 119.800 -0.177 0.000 2.500 108 Q HA -0.275 3.924 4.340 -0.235 0.000 0.213 108 Q C 2.286 178.253 176.000 -0.055 0.000 0.974 108 Q CA 2.114 57.792 55.803 -0.209 0.000 0.918 108 Q CB -1.373 27.176 28.738 -0.314 0.000 0.980 108 Q HN -0.316 7.743 8.270 -0.351 0.000 0.505 109 V N 1.787 121.705 119.914 0.006 0.000 2.343 109 V HA -0.372 3.741 4.120 -0.012 0.000 0.247 109 V C 1.404 177.510 176.094 0.020 0.000 1.051 109 V CA 4.235 66.543 62.300 0.013 0.000 1.036 109 V CB -0.500 31.339 31.823 0.026 0.000 0.654 109 V HN -0.046 8.107 8.190 0.031 0.056 0.451 110 K N -2.753 117.700 120.400 0.089 0.000 2.404 110 K HA 0.031 4.379 4.320 -0.043 -0.054 0.194 110 K C 2.115 178.776 176.600 0.103 0.000 1.023 110 K CA -0.594 55.727 56.287 0.057 0.000 1.094 110 K CB -0.879 31.659 32.500 0.063 0.000 0.841 110 K HN -0.383 7.867 8.250 0.163 0.097 0.523 111 L N 0.980 122.307 121.223 0.174 0.000 2.179 111 L HA -0.217 4.275 4.340 0.252 0.000 0.208 111 L C 0.999 177.852 176.870 -0.027 0.000 1.096 111 L CA 2.781 57.696 54.840 0.125 0.000 0.779 111 L CB -0.007 42.060 42.059 0.014 0.000 0.922 111 L HN -0.309 7.803 8.230 0.127 0.193 0.443 112 R N -0.763 119.705 120.500 -0.055 0.000 2.073 112 R HA -0.386 3.908 4.340 -0.077 0.000 0.234 112 R C 2.243 178.442 176.300 -0.168 0.000 1.134 112 R CA 3.766 59.814 56.100 -0.087 0.000 0.952 112 R CB -0.363 29.901 30.300 -0.059 0.000 0.850 112 R HN -0.367 7.763 8.270 -0.030 0.122 0.433 113 S N -0.541 115.020 115.700 -0.231 0.000 2.368 113 S HA -0.254 4.041 4.470 -0.291 0.000 0.225 113 S C 2.134 176.102 174.600 -1.053 0.000 1.030 113 S CA 3.679 61.610 58.200 -0.448 0.000 0.999 113 S CB -0.288 62.703 63.200 -0.349 0.000 0.844 113 S HN -0.583 7.557 8.310 -0.158 0.075 0.459 114 L N 1.446 122.132 121.223 -0.896 0.000 2.201 114 L HA -0.171 3.253 4.340 -1.527 0.000 0.212 114 L C 1.313 177.982 176.870 -0.335 0.000 1.105 114 L CA 2.619 56.973 54.840 -0.810 0.000 0.775 114 L CB -0.310 41.596 42.059 -0.255 0.000 0.913 114 L HN -0.646 7.293 8.230 -0.485 0.000 0.440 115 I N -0.755 119.694 120.570 -0.200 0.000 2.127 115 I HA -0.551 3.602 4.170 -0.029 0.000 0.241 115 I C 2.060 178.150 176.117 -0.044 0.000 1.075 115 I CA 2.769 64.023 61.300 -0.077 0.000 1.334 115 I CB -1.783 36.186 38.000 -0.052 0.000 1.040 115 I HN -0.128 7.876 8.210 -0.195 0.089 0.405 116 R N -0.611 119.838 120.500 -0.085 0.000 2.103 116 R HA -0.348 4.013 4.340 0.035 0.000 0.242 116 R C 2.448 178.860 176.300 0.185 0.000 1.142 116 R CA 2.739 58.856 56.100 0.028 0.000 0.960 116 R CB -0.740 29.576 30.300 0.027 0.000 0.858 116 R HN -0.635 7.533 8.270 -0.171 0.000 0.439 117 F N -2.082 117.876 119.950 0.013 0.000 2.069 117 F HA -0.209 4.320 4.527 0.004 0.000 0.298 117 F C 2.787 178.595 175.800 0.013 0.000 1.113 117 F CA 0.758 58.763 58.000 0.009 0.000 1.214 117 F CB -1.170 37.834 39.000 0.007 0.000 0.978 117 F HN -0.605 7.568 8.300 -0.086 0.075 0.474 118 L N -1.608 119.758 121.223 0.238 0.000 2.131 118 L HA -0.290 4.332 4.340 0.134 -0.202 0.210 118 L C 2.335 179.261 176.870 0.093 0.000 1.092 118 L CA 3.033 57.954 54.840 0.136 0.000 0.759 118 L CB 0.181 42.298 42.059 0.097 0.000 0.903 118 L HN -0.495 7.857 8.230 0.203 0.000 0.435 119 E N -1.609 118.642 120.200 0.085 0.000 2.152 119 E HA -0.286 4.093 4.350 0.047 0.000 0.192 119 E C 1.842 178.476 176.600 0.058 0.000 0.983 119 E CA 2.430 58.865 56.400 0.058 0.000 0.818 119 E CB -0.281 29.446 29.700 0.046 0.000 0.758 119 E HN -0.395 7.893 8.360 0.099 0.132 0.467 120 E N -3.320 116.925 120.200 0.076 0.000 2.333 120 E HA -0.110 4.269 4.350 0.047 0.000 0.198 120 E C 0.178 176.803 176.600 0.043 0.000 1.007 120 E CA 0.011 56.446 56.400 0.058 0.000 0.845 120 E CB -0.109 29.628 29.700 0.062 0.000 0.766 120 E HN -0.571 7.854 8.360 0.108 0.000 0.507 121 G N 0.668 109.497 108.800 0.049 0.000 2.414 121 G HA2 -0.440 3.622 3.960 0.041 0.000 0.256 121 G HA3 -0.440 3.537 3.960 0.029 0.000 0.256 121 G C -1.759 173.161 174.900 0.033 0.000 1.128 121 G CA -0.123 44.999 45.100 0.037 0.000 0.944 121 G HN -0.468 7.670 8.290 0.063 0.189 0.500 122 D N -0.918 119.511 120.400 0.048 0.000 2.423 122 D HA 0.268 4.917 4.640 0.014 0.000 0.235 122 D C -1.790 174.540 176.300 0.050 0.000 1.011 122 D CA -1.061 52.958 54.000 0.031 0.000 0.963 122 D CB 3.399 44.204 40.800 0.009 0.000 1.349 122 D HN -0.771 7.642 8.370 0.071 0.000 0.508 123 K N 0.857 121.277 120.400 0.033 0.000 2.263 123 K HA 0.295 4.651 4.320 0.061 0.000 0.272 123 K C -1.448 175.182 176.600 0.051 0.000 1.033 123 K CA -1.521 54.792 56.287 0.044 0.000 0.884 123 K CB 1.549 34.065 32.500 0.026 0.000 1.107 123 K HN 0.500 8.756 8.250 0.011 0.000 0.460 124 A N 7.662 130.545 122.820 0.104 0.000 2.304 124 A HA 0.221 4.770 4.320 0.114 -0.160 0.271 124 A C -1.432 176.209 177.584 0.095 0.000 1.091 124 A CA -0.880 51.246 52.037 0.149 0.000 0.812 124 A CB 1.569 20.731 19.000 0.270 0.000 1.056 124 A HN 0.395 8.615 8.150 0.116 0.000 0.489 125 K N -1.796 118.650 120.400 0.076 0.000 2.427 125 K HA 0.362 4.815 4.320 0.055 -0.100 0.252 125 K C -1.437 175.197 176.600 0.057 0.000 0.931 125 K CA -1.337 54.980 56.287 0.051 0.000 0.793 125 K CB 3.905 36.413 32.500 0.013 0.000 1.211 125 K HN 0.219 8.508 8.250 0.065 0.000 0.426 126 I N 2.975 123.584 120.570 0.065 0.000 2.428 126 I HA 0.218 4.531 4.170 0.023 -0.129 0.289 126 I C 0.055 176.180 176.117 0.014 0.000 1.019 126 I CA -2.541 58.796 61.300 0.063 0.000 1.351 126 I CB -0.713 37.388 38.000 0.169 0.000 1.412 126 I HN 0.189 8.442 8.210 0.071 0.000 0.513 127 T N 8.660 123.196 114.554 -0.030 0.000 2.807 127 T HA 0.275 4.608 4.350 -0.029 0.000 0.279 127 T C -1.572 173.079 174.700 -0.081 0.000 0.993 127 T CA -0.576 61.496 62.100 -0.046 0.000 0.970 127 T CB 1.339 70.175 68.868 -0.054 0.000 0.950 127 T HN 0.226 8.422 8.240 -0.072 0.000 0.441 128 L N 4.642 125.792 121.223 -0.123 0.000 2.416 128 L HA 0.503 4.870 4.340 -0.255 -0.181 0.262 128 L C -0.214 176.437 176.870 -0.365 0.000 1.093 128 L CA -0.952 53.696 54.840 -0.321 0.000 0.801 128 L CB 2.690 44.368 42.059 -0.635 0.000 1.191 128 L HN 0.180 8.235 8.230 -0.078 0.128 0.459 129 R N 1.169 121.377 120.500 -0.486 0.000 2.810 129 R HA 0.163 4.551 4.340 -0.137 -0.130 0.280 129 R C -1.604 174.512 176.300 -0.306 0.000 1.517 129 R CA -0.408 55.539 56.100 -0.255 0.000 1.063 129 R CB 1.528 31.755 30.300 -0.121 0.000 1.275 129 R HN 0.276 8.146 8.270 -0.667 0.000 0.464 130 F N 6.843 126.815 119.950 0.037 0.000 2.439 130 F HA -0.060 4.495 4.527 0.047 0.000 0.356 130 F C -0.662 175.164 175.800 0.042 0.000 1.161 130 F CA 0.859 58.889 58.000 0.050 0.000 1.151 130 F CB 0.068 39.116 39.000 0.081 0.000 1.222 130 F HN 0.040 8.397 8.300 0.095 0.000 0.558 131 R N 2.714 123.299 120.500 0.141 0.000 2.616 131 R HA 0.231 4.712 4.340 0.116 -0.071 0.427 131 R C 0.463 176.807 176.300 0.073 0.000 1.030 131 R CA -1.093 55.063 56.100 0.093 0.000 1.133 131 R CB 0.438 30.763 30.300 0.042 0.000 1.444 131 R HN -0.089 8.234 8.270 0.088 0.000 0.578 132 G N -0.610 108.248 108.800 0.096 0.000 2.417 132 G HA2 -0.046 3.927 3.960 0.023 0.000 0.212 132 G HA3 -0.046 3.933 3.960 0.032 0.000 0.212 132 G C -0.356 174.565 174.900 0.035 0.000 1.187 132 G CA 0.331 45.457 45.100 0.043 0.000 0.804 132 G HN -0.204 8.111 8.290 0.169 0.077 0.534 133 R N -0.705 119.847 120.500 0.087 0.000 2.803 133 R HA 0.157 4.545 4.340 0.079 0.000 0.276 133 R C -0.127 176.268 176.300 0.157 0.000 0.978 133 R CA -1.417 54.755 56.100 0.120 0.000 0.939 133 R CB 2.174 32.604 30.300 0.217 0.000 1.179 133 R HN -0.526 7.837 8.270 0.154 0.000 0.472 134 E N 3.250 123.518 120.200 0.114 0.000 2.097 134 E HA -0.313 4.096 4.350 0.098 0.000 0.196 134 E C 0.448 177.111 176.600 0.106 0.000 1.000 134 E CA 2.653 59.111 56.400 0.097 0.000 0.804 134 E CB 0.077 29.813 29.700 0.061 0.000 0.740 134 E HN 0.610 9.025 8.360 0.093 0.000 0.454 135 M N -4.435 115.213 119.600 0.081 0.000 3.200 135 M HA -0.119 4.361 4.480 -0.001 0.000 0.287 135 M C -1.532 174.746 176.300 -0.037 0.000 1.151 135 M CA 1.919 57.220 55.300 0.002 0.000 1.060 135 M CB 0.818 33.367 32.600 -0.084 0.000 1.092 135 M HN -0.735 7.609 8.290 0.091 0.000 0.587 136 A N -2.924 119.773 122.820 -0.204 0.000 2.246 136 A HA 0.104 3.560 4.320 -1.440 0.000 0.302 136 A C -2.334 174.808 177.584 -0.737 0.000 0.999 136 A CA 0.023 51.626 52.037 -0.724 0.000 0.998 136 A CB 0.658 19.347 19.000 -0.518 0.000 1.183 136 A HN -0.247 7.840 8.150 -0.106 0.000 0.351 137 H N 1.972 120.535 119.070 -0.846 0.000 2.768 137 H HA 0.340 4.734 4.556 -0.270 0.000 0.371 137 H C -0.760 174.427 175.328 -0.236 0.000 1.151 137 H CA -1.516 54.330 56.048 -0.338 0.000 1.165 137 H CB 3.306 33.014 29.762 -0.090 0.000 1.722 137 H HN -0.195 7.239 8.280 -1.410 0.000 0.543 138 Q N 1.423 121.237 119.800 0.023 0.000 2.247 138 Q HA 0.028 4.464 4.340 0.160 0.000 0.204 138 Q C 1.241 177.319 176.000 0.131 0.000 0.872 138 Q CA 1.181 57.041 55.803 0.095 0.000 0.951 138 Q CB 0.565 29.337 28.738 0.057 0.000 1.099 138 Q HN 0.617 8.889 8.270 0.003 0.000 0.501 139 Q N 0.307 120.197 119.800 0.149 0.000 2.008 139 Q HA -0.211 4.184 4.340 0.092 0.000 0.196 139 Q C 1.533 177.611 176.000 0.130 0.000 0.973 139 Q CA 2.589 58.463 55.803 0.118 0.000 0.826 139 Q CB -0.443 28.351 28.738 0.093 0.000 0.894 139 Q HN 0.020 8.321 8.270 0.196 0.087 0.439 140 I N -0.914 119.771 120.570 0.193 0.000 2.151 140 I HA -0.459 3.786 4.170 0.124 0.000 0.243 140 I C 2.037 178.323 176.117 0.282 0.000 1.080 140 I CA 3.371 64.820 61.300 0.249 0.000 1.339 140 I CB -0.334 37.916 38.000 0.418 0.000 1.039 140 I HN 0.088 8.436 8.210 0.230 0.000 0.409 141 G N -3.103 105.956 108.800 0.433 0.000 2.425 141 G HA2 -0.105 4.013 3.960 0.264 0.000 0.213 141 G HA3 -0.105 4.164 3.960 0.515 0.000 0.213 141 G C -0.054 174.978 174.900 0.220 0.000 1.201 141 G CA 1.619 46.946 45.100 0.378 0.000 0.799 141 G HN -0.271 8.178 8.290 0.450 0.111 0.534 142 M N -0.190 119.540 119.600 0.217 0.000 2.530 142 M HA 0.042 4.697 4.480 0.291 0.000 0.231 142 M C 0.314 176.686 176.300 0.119 0.000 1.180 142 M CA 0.581 56.009 55.300 0.214 0.000 0.985 142 M CB -0.287 32.453 32.600 0.233 0.000 1.623 142 M HN -0.605 7.700 8.290 0.215 0.113 0.475 143 E N 1.664 121.913 120.200 0.083 0.000 2.006 143 E HA -0.202 4.169 4.350 0.034 0.000 0.192 143 E C 1.591 178.204 176.600 0.021 0.000 0.993 143 E CA 3.536 59.959 56.400 0.039 0.000 0.808 143 E CB 0.104 29.813 29.700 0.016 0.000 0.764 143 E HN -0.325 8.059 8.360 0.094 0.032 0.449 144 V N 0.195 120.086 119.914 -0.039 0.000 2.216 144 V HA -0.451 3.507 4.120 -0.269 0.000 0.243 144 V C 2.199 178.224 176.094 -0.115 0.000 1.044 144 V CA 4.112 66.279 62.300 -0.221 0.000 0.995 144 V CB -0.104 31.481 31.823 -0.397 0.000 0.633 144 V HN -0.843 7.335 8.190 -0.021 0.000 0.446 145 L N -2.057 119.187 121.223 0.035 0.000 1.991 145 L HA -0.554 3.899 4.340 0.188 0.000 0.221 145 L C 2.161 179.260 176.870 0.381 0.000 1.079 145 L CA 3.762 58.744 54.840 0.236 0.000 0.778 145 L CB -1.002 41.268 42.059 0.350 0.000 0.893 145 L HN 0.127 8.385 8.230 0.047 0.000 0.437 146 N N -3.274 115.607 118.700 0.301 0.000 2.094 146 N HA -0.352 4.000 4.740 -0.647 0.000 0.191 146 N C 1.819 177.279 175.510 -0.083 0.000 1.023 146 N CA 3.006 55.987 53.050 -0.115 0.000 0.857 146 N CB -0.291 38.120 38.487 -0.127 0.000 1.013 146 N HN -0.091 8.474 8.380 0.309 0.000 0.426 147 R N -0.523 119.981 120.500 0.007 0.000 2.275 147 R HA -0.070 4.249 4.340 -0.036 0.000 0.199 147 R C 2.316 178.630 176.300 0.024 0.000 0.989 147 R CA 2.531 58.638 56.100 0.010 0.000 1.016 147 R CB -0.291 30.045 30.300 0.060 0.000 0.918 147 R HN -0.101 8.104 8.270 0.039 0.089 0.473 148 V N 1.525 121.480 119.914 0.068 0.000 2.379 148 V HA -0.394 3.724 4.120 -0.003 0.000 0.245 148 V C 1.736 177.874 176.094 0.073 0.000 1.044 148 V CA 3.321 65.655 62.300 0.058 0.000 1.036 148 V CB -0.983 30.898 31.823 0.097 0.000 0.664 148 V HN -0.102 7.982 8.190 0.086 0.158 0.453 149 K N 0.941 121.408 120.400 0.111 0.000 2.002 149 K HA -0.321 4.077 4.320 0.130 0.000 0.209 149 K C 1.879 178.491 176.600 0.019 0.000 1.048 149 K CA 3.139 59.486 56.287 0.099 0.000 0.930 149 K CB -0.613 31.950 32.500 0.105 0.000 0.714 149 K HN -0.286 8.054 8.250 0.151 0.000 0.438 150 D N -2.924 117.454 120.400 -0.036 0.000 2.149 150 D HA -0.263 4.345 4.640 -0.054 0.000 0.198 150 D C 1.687 177.962 176.300 -0.042 0.000 0.990 150 D CA 2.950 56.917 54.000 -0.054 0.000 0.839 150 D CB -0.301 40.452 40.800 -0.077 0.000 0.948 150 D HN -0.334 8.000 8.370 -0.059 0.000 0.460 151 D N -1.320 119.052 120.400 -0.046 0.000 2.123 151 D HA -0.125 4.480 4.640 -0.057 0.000 0.200 151 D C 2.107 178.388 176.300 -0.033 0.000 0.976 151 D CA 2.619 56.585 54.000 -0.057 0.000 0.831 151 D CB 0.566 41.303 40.800 -0.106 0.000 0.974 151 D HN -0.349 7.875 8.370 -0.046 0.117 0.469 152 L N -0.415 120.805 121.223 -0.006 0.000 2.341 152 L HA -0.157 4.182 4.340 -0.001 0.000 0.214 152 L C 1.351 178.231 176.870 0.018 0.000 1.115 152 L CA 1.386 56.233 54.840 0.012 0.000 0.820 152 L CB 0.233 42.320 42.059 0.047 0.000 0.944 152 L HN 0.096 8.151 8.230 0.009 0.180 0.452 153 Q N -0.160 119.651 119.800 0.018 0.000 2.362 153 Q HA -0.561 3.964 4.340 0.031 -0.167 0.216 153 Q C 1.879 177.887 176.000 0.012 0.000 1.002 153 Q CA 3.257 59.070 55.803 0.017 0.000 0.937 153 Q CB -0.377 28.361 28.738 0.000 0.000 0.937 153 Q HN 0.592 8.759 8.270 0.016 0.113 0.424 154 E N -1.560 118.643 120.200 0.005 0.000 2.049 154 E HA -0.409 3.942 4.350 0.002 0.000 0.198 154 E C 2.372 178.979 176.600 0.010 0.000 1.007 154 E CA 2.550 58.952 56.400 0.003 0.000 0.809 154 E CB -0.138 29.560 29.700 -0.003 0.000 0.749 154 E HN -0.119 8.143 8.360 0.001 0.099 0.450 155 L N -3.516 117.716 121.223 0.016 0.000 2.347 155 L HA -0.011 4.341 4.340 0.020 0.000 0.196 155 L C -1.376 175.514 176.870 0.033 0.000 1.072 155 L CA 1.339 56.192 54.840 0.022 0.000 0.817 155 L CB 1.584 43.657 42.059 0.022 0.000 1.029 155 L HN 0.151 8.291 8.230 0.014 0.098 0.478 156 A N -4.362 118.483 122.820 0.041 0.000 2.330 156 A HA 0.400 4.754 4.320 0.057 0.000 0.327 156 A C -1.922 175.702 177.584 0.067 0.000 1.155 156 A CA -1.389 50.683 52.037 0.059 0.000 0.803 156 A CB 1.870 20.915 19.000 0.076 0.000 1.208 156 A HN -0.291 7.782 8.150 0.036 0.099 0.477 157 V N -0.743 119.214 119.914 0.072 0.000 3.145 157 V HA 0.435 4.619 4.120 0.106 0.000 0.311 157 V C -2.234 173.921 176.094 0.102 0.000 1.238 157 V CA -2.581 59.773 62.300 0.089 0.000 1.066 157 V CB 3.698 35.566 31.823 0.075 0.000 1.144 157 V HN -0.413 7.895 8.190 0.064 -0.079 0.465 158 V N -5.041 114.951 119.914 0.129 0.000 3.036 158 V HA 0.161 4.488 4.120 0.117 -0.137 0.308 158 V C -0.159 175.985 176.094 0.083 0.000 1.070 158 V CA -0.800 61.579 62.300 0.131 0.000 1.056 158 V CB 1.392 33.345 31.823 0.216 0.000 1.084 158 V HN -0.219 8.058 8.190 0.144 0.000 0.471 159 E N 2.976 123.206 120.200 0.051 0.000 2.086 159 E HA -0.057 4.317 4.350 0.039 0.000 0.190 159 E C 0.222 176.846 176.600 0.040 0.000 0.975 159 E CA 1.686 58.107 56.400 0.035 0.000 0.813 159 E CB 1.443 31.150 29.700 0.012 0.000 0.768 159 E HN 0.113 8.492 8.360 0.033 0.000 0.457 160 S N -4.260 111.453 115.700 0.021 0.000 2.565 160 S HA 0.072 4.590 4.470 0.080 0.000 0.274 160 S C -2.303 172.241 174.600 -0.093 0.000 1.144 160 S CA 0.099 58.312 58.200 0.021 0.000 0.849 160 S CB 1.475 64.664 63.200 -0.018 0.000 1.103 160 S HN -0.701 7.603 8.310 -0.010 0.000 0.455 161 F N 3.575 123.547 119.950 0.036 0.000 2.309 161 F HA 0.237 4.793 4.527 0.048 0.000 0.366 161 F C -1.905 173.919 175.800 0.039 0.000 1.104 161 F CA -3.553 54.472 58.000 0.041 0.000 1.179 161 F CB 0.663 39.685 39.000 0.036 0.000 1.437 161 F HN 0.182 8.609 8.300 0.212 0.000 0.528 162 P HA 0.170 4.570 4.420 -0.034 0.000 0.196 162 P C -0.770 176.523 177.300 -0.011 0.000 1.166 162 P CA 0.272 63.330 63.100 -0.070 0.000 0.854 162 P CB 0.800 32.443 31.700 -0.096 0.000 0.701 163 T N -2.826 111.720 114.554 -0.013 0.000 2.639 163 T HA 0.132 4.488 4.350 0.009 0.000 0.156 163 T C -1.326 173.378 174.700 0.007 0.000 0.817 163 T CA 0.170 62.271 62.100 0.001 0.000 0.914 163 T CB 0.669 69.533 68.868 -0.006 0.000 2.461 163 T HN 0.091 8.314 8.240 -0.028 0.000 0.367 164 K N 0.061 120.462 120.400 0.002 0.000 2.533 164 K HA 0.267 4.585 4.320 -0.003 0.000 0.284 164 K C -2.022 174.577 176.600 -0.002 0.000 1.025 164 K CA -1.054 55.229 56.287 -0.007 0.000 0.900 164 K CB 2.277 34.764 32.500 -0.021 0.000 1.519 164 K HN -0.088 8.162 8.250 0.001 0.000 0.432 165 I N -0.146 120.407 120.570 -0.028 0.000 2.529 165 I HA -0.045 4.162 4.170 0.060 0.000 0.284 165 I C -0.289 175.820 176.117 -0.014 0.000 1.082 165 I CA 0.132 61.424 61.300 -0.013 0.000 1.406 165 I CB 0.291 38.208 38.000 -0.138 0.000 1.405 165 I HN 0.098 8.267 8.210 -0.067 0.000 0.548 166 E N 6.715 126.930 120.200 0.025 0.000 2.186 166 E HA 0.205 4.554 4.350 -0.000 0.000 0.255 166 E C -0.305 176.316 176.600 0.034 0.000 0.881 166 E CA -0.610 55.800 56.400 0.017 0.000 0.752 166 E CB 1.434 31.145 29.700 0.018 0.000 1.176 166 E HN -0.123 8.276 8.360 0.065 0.000 0.421 167 G N 4.102 112.914 108.800 0.019 0.000 2.525 167 G HA2 -0.366 3.605 3.960 0.019 0.000 0.248 167 G HA3 -0.366 3.620 3.960 0.044 0.000 0.248 167 G C -0.549 174.383 174.900 0.054 0.000 1.238 167 G CA 0.258 45.378 45.100 0.033 0.000 0.926 167 G HN 0.329 8.620 8.290 0.001 0.000 0.574 168 R N 2.887 123.446 120.500 0.099 0.000 2.893 168 R HA 0.165 4.772 4.340 0.136 -0.185 0.317 168 R C -1.302 175.200 176.300 0.338 0.000 1.239 168 R CA -0.891 55.311 56.100 0.169 0.000 1.128 168 R CB 0.385 30.762 30.300 0.128 0.000 1.377 168 R HN 0.237 8.557 8.270 0.083 0.000 0.583 169 Q N -3.441 116.587 119.800 0.381 0.000 2.545 169 Q HA 0.203 4.785 4.340 0.285 -0.071 0.273 169 Q C -3.036 173.154 176.000 0.317 0.000 0.975 169 Q CA -0.031 55.962 55.803 0.317 0.000 0.876 169 Q CB 4.774 33.578 28.738 0.110 0.000 1.472 169 Q HN -0.417 7.942 8.270 0.271 0.073 0.389 170 M N 1.697 121.456 119.600 0.264 0.000 2.183 170 M HA 0.343 4.921 4.480 0.164 0.000 0.277 170 M C -2.319 174.025 176.300 0.073 0.000 0.995 170 M CA -0.533 54.903 55.300 0.227 0.000 0.969 170 M CB 3.367 36.202 32.600 0.391 0.000 1.659 170 M HN -0.035 8.163 8.290 0.045 0.119 0.462 171 I N 8.431 129.019 120.570 0.029 0.000 2.474 171 I HA 0.134 4.465 4.170 -0.011 -0.168 0.287 171 I C -1.033 175.049 176.117 -0.058 0.000 1.048 171 I CA -0.666 60.627 61.300 -0.012 0.000 1.383 171 I CB 0.061 38.052 38.000 -0.014 0.000 1.412 171 I HN 0.411 8.642 8.210 0.035 0.000 0.531 172 M N 6.282 125.829 119.600 -0.089 0.000 2.268 172 M HA 0.316 4.641 4.480 -0.258 0.000 0.344 172 M C -2.229 174.015 176.300 -0.093 0.000 1.106 172 M CA -1.705 53.474 55.300 -0.201 0.000 1.010 172 M CB 2.872 35.256 32.600 -0.359 0.000 1.649 172 M HN -0.140 8.127 8.290 -0.039 0.000 0.443 173 V N 5.545 125.406 119.914 -0.088 0.000 2.546 173 V HA 0.011 4.127 4.120 -0.007 0.000 0.284 173 V C -1.773 174.326 176.094 0.009 0.000 1.050 173 V CA -0.507 61.778 62.300 -0.024 0.000 0.981 173 V CB 0.602 32.414 31.823 -0.020 0.000 0.990 173 V HN 0.585 8.696 8.190 -0.131 0.000 0.474 174 L N 7.710 128.962 121.223 0.048 0.000 2.445 174 L HA 0.367 4.760 4.340 0.088 0.000 0.252 174 L C -2.094 174.824 176.870 0.079 0.000 1.105 174 L CA -1.086 53.804 54.840 0.083 0.000 0.943 174 L CB 0.484 42.616 42.059 0.121 0.000 1.277 174 L HN -0.008 8.251 8.230 0.047 0.000 0.465 175 A N 3.660 126.520 122.820 0.066 0.000 2.240 175 A HA 0.395 4.749 4.320 0.056 0.000 0.292 175 A C -2.962 174.658 177.584 0.060 0.000 1.121 175 A CA -2.222 49.849 52.037 0.057 0.000 0.851 175 A CB -0.395 18.631 19.000 0.044 0.000 1.167 175 A HN -0.147 8.040 8.150 0.062 0.000 0.503 176 P HA -0.121 4.330 4.420 0.052 0.000 0.268 176 P C -1.016 176.309 177.300 0.043 0.000 1.204 176 P CA -0.149 62.979 63.100 0.047 0.000 0.768 176 P CB 0.314 32.037 31.700 0.038 0.000 0.842 177 K N 4.716 125.140 120.400 0.042 0.000 2.249 177 K HA -0.032 4.312 4.320 0.039 0.000 0.280 177 K C -0.364 176.253 176.600 0.029 0.000 1.033 177 K CA -0.340 55.969 56.287 0.036 0.000 0.946 177 K CB 0.725 33.245 32.500 0.034 0.000 1.005 177 K HN -0.254 8.022 8.250 0.043 0.000 0.469 178 K N 4.873 125.288 120.400 0.026 0.000 2.273 178 K HA -0.033 4.299 4.320 0.020 0.000 0.287 178 K C -0.110 176.501 176.600 0.019 0.000 1.089 178 K CA -0.971 55.329 56.287 0.021 0.000 0.909 178 K CB -0.069 32.443 32.500 0.020 0.000 1.123 178 K HN 0.262 8.528 8.250 0.028 0.000 0.473 179 K N 4.506 124.916 120.400 0.017 0.000 2.383 179 K HA -0.061 4.268 4.320 0.014 0.000 0.286 179 K C -0.126 176.481 176.600 0.012 0.000 1.051 179 K CA 0.321 56.617 56.287 0.014 0.000 0.974 179 K CB 0.385 32.892 32.500 0.012 0.000 0.968 179 K HN 0.282 8.542 8.250 0.017 0.000 0.475 180 Q N 0.000 119.806 119.800 0.011 0.000 2.315 180 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 180 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 180 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 180 Q HN 0.000 8.276 8.270 0.011 0.000 0.481