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 1qsv_1_A DATA FIRST_RESID 129 DATA SEQUENCE SDTGRPFVEM YSEIPEIIHM TEGRELVIPc RVTSPNITVT LKKFPLDTLI DATA SEQUENCE PDGKRIIWDS RKGFIISNAT YKEIGLLTcE ATVNGHLYKT NYLTHRQTNT DATA SEQUENCE I 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 129 S HA 0.000 4.445 4.470 -0.042 0.000 0.327 129 S C 0.000 174.547 174.600 -0.088 0.000 1.055 129 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 129 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 130 D N 5.429 125.797 120.400 -0.053 0.000 2.088 130 D HA -0.251 4.346 4.640 -0.072 0.000 0.191 130 D C 0.593 176.902 176.300 0.016 0.000 0.992 130 D CA 3.243 57.222 54.000 -0.035 0.000 0.831 130 D CB 0.141 40.937 40.800 -0.008 0.000 0.973 130 D HN 0.514 8.863 8.370 -0.036 0.000 0.447 131 T N -4.572 110.007 114.554 0.042 0.000 4.098 131 T HA -0.024 4.409 4.350 0.138 0.000 0.291 131 T C -0.503 174.251 174.700 0.091 0.000 1.440 131 T CA -0.095 62.057 62.100 0.087 0.000 1.164 131 T CB -1.083 67.824 68.868 0.065 0.000 1.313 131 T HN -0.197 8.058 8.240 0.024 0.000 0.951 132 G N 2.976 111.840 108.800 0.107 0.000 4.302 132 G HA2 -0.007 4.046 3.960 0.154 0.000 0.137 132 G HA3 -0.007 3.981 3.960 0.046 0.000 0.137 132 G C -2.401 172.532 174.900 0.054 0.000 1.147 132 G CA 0.937 46.097 45.100 0.100 0.000 1.041 132 G HN -0.127 8.175 8.290 0.107 0.052 0.344 133 R N -0.630 119.744 120.500 -0.210 0.000 2.808 133 R HA 0.402 3.932 4.340 -1.350 0.000 0.254 133 R C -3.159 172.862 176.300 -0.464 0.000 1.145 133 R CA -1.660 54.121 56.100 -0.531 0.000 1.066 133 R CB 2.629 32.857 30.300 -0.119 0.000 1.268 133 R HN -0.162 7.909 8.270 -0.166 0.100 0.447 134 P HA 0.040 4.249 4.420 -0.352 0.000 0.215 134 P C -1.162 175.925 177.300 -0.356 0.000 1.157 134 P CA 0.495 63.279 63.100 -0.526 0.000 0.856 134 P CB 0.725 31.992 31.700 -0.721 0.000 0.786 135 F N -3.877 116.029 119.950 -0.073 0.000 2.563 135 F HA -0.030 4.720 4.527 0.073 -0.179 0.363 135 F C 1.389 177.205 175.800 0.026 0.000 1.123 135 F CA -0.046 57.973 58.000 0.033 0.000 1.307 135 F CB -0.079 38.975 39.000 0.089 0.000 1.115 135 F HN -0.752 7.235 8.300 -0.521 0.000 0.592 136 V N 0.706 120.767 119.914 0.245 0.000 2.346 136 V HA -0.219 3.963 4.120 0.103 0.000 0.244 136 V C -0.011 176.181 176.094 0.164 0.000 1.037 136 V CA 2.961 65.351 62.300 0.150 0.000 1.029 136 V CB 0.030 31.919 31.823 0.110 0.000 0.663 136 V HN 0.470 8.841 8.190 0.302 0.000 0.454 137 E N -2.412 117.910 120.200 0.204 0.000 2.266 137 E HA 0.448 4.882 4.350 0.140 0.000 0.268 137 E C -2.149 174.559 176.600 0.180 0.000 0.879 137 E CA -1.228 55.274 56.400 0.171 0.000 0.762 137 E CB 2.555 32.344 29.700 0.148 0.000 1.199 137 E HN -0.243 8.270 8.360 0.254 0.000 0.422 138 M N -2.227 117.452 119.600 0.130 0.000 2.631 138 M HA 0.369 4.856 4.480 0.013 0.000 0.288 138 M C -1.113 175.243 176.300 0.093 0.000 1.260 138 M CA -1.816 53.536 55.300 0.087 0.000 0.842 138 M CB 3.771 36.449 32.600 0.130 0.000 1.743 138 M HN -0.053 8.306 8.290 0.115 0.000 0.461 139 Y N -0.693 119.473 120.300 -0.223 0.000 2.511 139 Y HA 0.064 4.500 4.550 -0.190 0.000 0.347 139 Y C -0.900 174.935 175.900 -0.110 0.000 1.257 139 Y CA -0.529 57.443 58.100 -0.214 0.000 1.469 139 Y CB 0.022 38.285 38.460 -0.328 0.000 1.353 139 Y HN 0.157 8.567 8.280 0.216 0.000 0.617 140 S N 1.255 116.762 115.700 -0.322 0.000 2.315 140 S HA -0.121 4.164 4.470 -0.307 0.000 0.211 140 S C 0.585 174.794 174.600 -0.651 0.000 1.029 140 S CA 2.003 59.979 58.200 -0.374 0.000 0.956 140 S CB 0.538 63.630 63.200 -0.180 0.000 0.918 140 S HN 0.564 8.779 8.310 -0.159 0.000 0.470 141 E N -2.067 117.835 120.200 -0.497 0.000 3.293 141 E HA 0.020 4.027 4.350 -0.570 0.000 0.218 141 E C -0.550 175.985 176.600 -0.108 0.000 1.112 141 E CA -0.254 55.916 56.400 -0.383 0.000 1.642 141 E CB 1.258 30.845 29.700 -0.187 0.000 1.630 141 E HN -0.321 7.858 8.360 -0.302 0.000 0.820 142 I N 3.229 123.770 120.570 -0.049 0.000 2.471 142 I HA 0.123 4.309 4.170 0.026 0.000 0.286 142 I C -2.250 173.924 176.117 0.096 0.000 1.079 142 I CA -2.282 59.030 61.300 0.020 0.000 1.398 142 I CB -0.385 37.604 38.000 -0.019 0.000 1.403 142 I HN -0.430 7.724 8.210 -0.094 0.000 0.530 143 P HA -0.211 4.281 4.420 -0.041 -0.096 0.266 143 P C -1.354 175.906 177.300 -0.067 0.000 1.193 143 P CA 0.083 63.165 63.100 -0.031 0.000 0.770 143 P CB 0.502 32.136 31.700 -0.111 0.000 0.836 144 E N 3.208 123.314 120.200 -0.156 0.000 2.328 144 E HA -0.166 4.172 4.350 -0.019 0.000 0.265 144 E C -0.688 175.910 176.600 -0.004 0.000 1.057 144 E CA -0.036 56.330 56.400 -0.057 0.000 0.916 144 E CB 0.267 29.942 29.700 -0.041 0.000 0.993 144 E HN -0.170 7.975 8.360 -0.358 0.000 0.446 145 I N 7.237 127.798 120.570 -0.015 0.000 2.311 145 I HA -0.018 4.249 4.170 -0.106 -0.160 0.297 145 I C -0.113 175.956 176.117 -0.080 0.000 1.131 145 I CA -1.868 59.373 61.300 -0.098 0.000 1.289 145 I CB -1.910 35.994 38.000 -0.160 0.000 1.446 145 I HN 0.358 8.568 8.210 0.001 0.000 0.524 146 I N 8.037 128.592 120.570 -0.026 0.000 2.322 146 I HA -0.030 4.211 4.170 0.118 0.000 0.292 146 I C -0.767 175.351 176.117 0.001 0.000 1.060 146 I CA -0.693 60.637 61.300 0.050 0.000 1.309 146 I CB 0.117 38.173 38.000 0.094 0.000 1.415 146 I HN 0.458 8.665 8.210 -0.006 0.000 0.492 147 H N 9.091 128.241 119.070 0.133 0.000 3.092 147 H HA 0.091 4.972 4.556 0.307 -0.141 0.263 147 H C -0.143 175.249 175.328 0.106 0.000 1.611 147 H CA -0.053 56.102 56.048 0.179 0.000 1.457 147 H CB -1.646 28.207 29.762 0.152 0.000 1.731 147 H HN 0.454 8.926 8.280 0.320 0.000 0.532 148 M N 3.570 123.246 119.600 0.126 0.000 2.219 148 M HA 0.473 5.003 4.480 0.084 0.000 0.280 148 M C -1.137 175.191 176.300 0.047 0.000 1.189 148 M CA 0.121 55.465 55.300 0.073 0.000 1.010 148 M CB 1.741 34.366 32.600 0.041 0.000 1.422 148 M HN 0.445 8.768 8.290 0.090 0.022 0.504 149 T N -0.930 113.643 114.554 0.033 0.000 2.956 149 T HA 0.253 4.607 4.350 0.008 0.000 0.312 149 T C -1.138 173.573 174.700 0.018 0.000 1.151 149 T CA -0.919 61.193 62.100 0.021 0.000 1.024 149 T CB 2.933 71.818 68.868 0.028 0.000 1.140 149 T HN -0.060 8.202 8.240 0.035 0.000 0.473 150 E N 3.436 123.645 120.200 0.016 0.000 2.415 150 E HA -0.357 4.095 4.350 0.020 -0.090 0.262 150 E C 1.101 177.714 176.600 0.021 0.000 1.038 150 E CA 1.533 57.946 56.400 0.021 0.000 0.921 150 E CB -0.138 29.580 29.700 0.029 0.000 0.950 150 E HN 0.591 8.849 8.360 0.011 0.109 0.438 151 G N 3.249 112.061 108.800 0.021 0.000 2.234 151 G HA2 -0.422 3.549 3.960 0.019 0.000 0.260 151 G HA3 -0.422 3.550 3.960 0.020 0.000 0.260 151 G C 0.106 175.017 174.900 0.018 0.000 0.987 151 G CA 0.442 45.554 45.100 0.020 0.000 0.625 151 G HN 0.750 8.936 8.290 0.020 0.116 0.532 152 R N -0.251 120.260 120.500 0.019 0.000 2.546 152 R HA 0.156 4.508 4.340 0.020 0.000 0.266 152 R C -1.084 175.229 176.300 0.021 0.000 1.086 152 R CA -2.616 53.497 56.100 0.021 0.000 1.160 152 R CB 0.484 30.799 30.300 0.025 0.000 1.138 152 R HN -0.696 7.498 8.270 0.020 0.088 0.567 153 E N 1.396 121.609 120.200 0.023 0.000 1.985 153 E HA -0.079 4.554 4.350 0.025 -0.268 0.268 153 E C -0.689 175.929 176.600 0.030 0.000 1.219 153 E CA 0.202 56.617 56.400 0.025 0.000 0.942 153 E CB -0.335 29.379 29.700 0.023 0.000 1.045 153 E HN 0.285 8.659 8.360 0.022 0.000 0.413 154 L N 9.823 131.064 121.223 0.030 0.000 2.312 154 L HA 0.267 4.628 4.340 0.034 0.000 0.287 154 L C -2.135 174.757 176.870 0.038 0.000 1.091 154 L CA -0.608 54.250 54.840 0.031 0.000 0.846 154 L CB 0.587 42.658 42.059 0.020 0.000 1.219 154 L HN 0.492 8.738 8.230 0.027 0.000 0.439 155 V N 9.048 128.984 119.914 0.038 0.000 2.461 155 V HA 0.124 4.456 4.120 0.065 -0.173 0.275 155 V C -0.347 175.751 176.094 0.007 0.000 1.047 155 V CA -0.200 62.125 62.300 0.041 0.000 0.955 155 V CB 0.935 32.780 31.823 0.036 0.000 0.988 155 V HN 0.022 8.234 8.190 0.037 0.000 0.471 156 I N 7.024 127.588 120.570 -0.010 0.000 2.310 156 I HA 0.436 4.437 4.170 -0.282 0.000 0.287 156 I C -1.839 174.139 176.117 -0.232 0.000 1.073 156 I CA -4.330 56.840 61.300 -0.215 0.000 1.216 156 I CB 0.536 38.390 38.000 -0.243 0.000 1.415 156 I HN 0.300 8.451 8.210 0.083 0.109 0.480 157 P HA 0.396 5.022 4.420 0.038 -0.183 0.260 157 P C -0.740 176.565 177.300 0.008 0.000 1.651 157 P CA -0.793 62.290 63.100 -0.028 0.000 1.139 157 P CB -1.918 29.822 31.700 0.066 0.000 1.756 158 c N -0.545 118.112 118.600 0.096 0.000 2.955 158 c HA 0.511 5.367 4.570 0.294 -0.110 0.229 158 c C -0.268 174.152 174.090 0.552 0.000 1.842 158 c CA -3.048 53.453 56.329 0.287 0.000 1.539 158 c CB -0.057 42.544 42.510 0.152 0.000 2.869 158 c HN -0.150 8.144 8.230 0.155 0.029 0.503 159 R N 0.411 121.140 120.500 0.381 0.000 2.738 159 R HA -0.031 4.549 4.340 0.346 -0.032 0.268 159 R C -1.259 175.217 176.300 0.294 0.000 1.062 159 R CA 0.002 56.271 56.100 0.282 0.000 1.158 159 R CB 0.523 30.859 30.300 0.060 0.000 1.046 159 R HN -0.657 7.867 8.270 0.261 -0.098 0.493 160 V N -4.334 115.672 119.914 0.153 0.000 2.769 160 V HA 0.860 5.162 4.120 0.048 -0.152 0.312 160 V C 1.097 177.179 176.094 -0.020 0.000 1.061 160 V CA -3.201 59.129 62.300 0.050 0.000 0.931 160 V CB 3.656 35.489 31.823 0.016 0.000 1.010 160 V HN 0.043 8.264 8.190 0.051 0.000 0.433 161 T N 3.138 117.669 114.554 -0.038 0.000 2.684 161 T HA -0.302 4.030 4.350 -0.031 0.000 0.267 161 T C 0.381 175.048 174.700 -0.054 0.000 1.036 161 T CA 3.106 65.181 62.100 -0.042 0.000 1.148 161 T CB 0.121 68.963 68.868 -0.045 0.000 0.863 161 T HN 0.587 8.794 8.240 -0.055 0.000 0.436 162 S N 1.416 117.081 115.700 -0.059 0.000 2.520 162 S HA 0.346 4.782 4.470 -0.056 0.000 0.324 162 S C -1.316 173.252 174.600 -0.053 0.000 1.069 162 S CA -2.928 55.239 58.200 -0.055 0.000 1.121 162 S CB 1.190 64.362 63.200 -0.046 0.000 0.971 162 S HN -0.523 7.746 8.310 -0.068 0.000 0.463 163 P HA -0.282 4.066 4.420 -0.120 0.000 0.217 163 P C 0.847 178.137 177.300 -0.015 0.000 1.148 163 P CA 2.366 65.411 63.100 -0.092 0.000 0.834 163 P CB 0.243 31.855 31.700 -0.148 0.000 0.783 164 N N -2.703 115.988 118.700 -0.015 0.000 2.137 164 N HA -0.318 4.429 4.740 0.012 0.000 0.190 164 N C 2.447 177.975 175.510 0.030 0.000 1.017 164 N CA 3.102 56.156 53.050 0.007 0.000 0.859 164 N CB -0.389 38.094 38.487 -0.006 0.000 1.002 164 N HN 0.159 8.486 8.380 -0.033 0.034 0.428 165 I N -1.973 118.609 120.570 0.020 0.000 2.118 165 I HA -0.360 3.811 4.170 0.002 0.000 0.241 165 I C 0.187 176.344 176.117 0.067 0.000 1.070 165 I CA 2.713 64.022 61.300 0.014 0.000 1.327 165 I CB 0.260 38.234 38.000 -0.043 0.000 1.034 165 I HN -0.429 7.758 8.210 0.001 0.023 0.405 166 T N -1.833 112.821 114.554 0.167 0.000 0.709 166 T HA -0.298 4.389 4.350 0.562 0.000 0.756 166 T C -1.456 173.332 174.700 0.146 0.000 0.989 166 T CA 0.719 62.987 62.100 0.281 0.000 3.990 166 T CB -0.413 68.578 68.868 0.205 0.000 2.255 166 T HN -0.574 7.774 8.240 0.179 0.000 0.391 167 V N 3.520 123.483 119.914 0.082 0.000 2.785 167 V HA 0.138 4.371 4.120 0.016 -0.104 0.300 167 V C 0.488 176.501 176.094 -0.136 0.000 1.062 167 V CA -0.675 61.587 62.300 -0.064 0.000 1.029 167 V CB 1.266 33.037 31.823 -0.088 0.000 1.024 167 V HN 0.030 8.367 8.190 0.246 0.000 0.477 168 T N 6.960 121.463 114.554 -0.084 0.000 2.770 168 T HA 0.171 4.413 4.350 -0.179 0.000 0.283 168 T C -1.670 172.862 174.700 -0.279 0.000 0.988 168 T CA -0.771 61.237 62.100 -0.154 0.000 0.957 168 T CB 1.570 70.388 68.868 -0.083 0.000 0.930 168 T HN 0.590 8.821 8.240 -0.015 0.000 0.443 169 L N 8.938 129.825 121.223 -0.559 0.000 2.334 169 L HA 0.165 4.139 4.340 -0.610 0.000 0.286 169 L C -1.572 175.068 176.870 -0.383 0.000 1.108 169 L CA -0.342 54.069 54.840 -0.715 0.000 0.875 169 L CB 0.107 41.330 42.059 -1.394 0.000 1.246 169 L HN 0.596 8.484 8.230 -0.570 0.000 0.439 170 K N 6.280 126.537 120.400 -0.239 0.000 2.148 170 K HA 0.582 4.936 4.320 -0.153 -0.126 0.239 170 K C -0.647 175.878 176.600 -0.125 0.000 1.018 170 K CA -2.495 53.700 56.287 -0.153 0.000 0.923 170 K CB 1.711 34.152 32.500 -0.098 0.000 1.117 170 K HN 0.572 8.695 8.250 -0.213 0.000 0.477 171 K N -0.780 119.573 120.400 -0.079 0.000 2.502 171 K HA 0.345 4.793 4.320 -0.000 -0.128 0.257 171 K C -1.844 174.768 176.600 0.020 0.000 0.938 171 K CA -1.181 55.093 56.287 -0.021 0.000 0.819 171 K CB 3.919 36.398 32.500 -0.035 0.000 1.333 171 K HN 0.216 8.332 8.250 -0.084 0.084 0.434 172 F N 6.624 126.539 119.950 -0.059 0.000 2.578 172 F HA -0.037 4.462 4.527 -0.046 0.000 0.376 172 F C -1.456 174.324 175.800 -0.034 0.000 1.085 172 F CA 0.005 57.978 58.000 -0.045 0.000 1.260 172 F CB 0.792 39.768 39.000 -0.041 0.000 1.095 172 F HN 0.166 8.600 8.300 0.222 0.000 0.573 173 P HA 0.023 3.233 4.420 -2.017 0.000 0.214 173 P C -0.799 176.240 177.300 -0.435 0.000 1.167 173 P CA 1.142 63.612 63.100 -1.050 0.000 0.882 173 P CB 0.555 31.733 31.700 -0.870 0.000 0.777 174 L N -3.416 117.648 121.223 -0.265 0.000 3.165 174 L HA 0.245 4.502 4.340 -0.138 0.000 0.327 174 L C -1.440 175.360 176.870 -0.116 0.000 1.294 174 L CA -0.964 53.781 54.840 -0.160 0.000 0.838 174 L CB 0.644 42.619 42.059 -0.140 0.000 1.274 174 L HN -0.644 7.433 8.230 -0.256 0.000 0.590 175 D N 2.160 122.497 120.400 -0.107 0.000 2.344 175 D HA 0.171 4.766 4.640 -0.076 0.000 0.244 175 D C -0.951 175.294 176.300 -0.091 0.000 1.134 175 D CA 0.614 54.564 54.000 -0.083 0.000 0.930 175 D CB 2.006 42.766 40.800 -0.066 0.000 1.175 175 D HN 0.130 8.430 8.370 -0.116 0.000 0.437 176 T N 1.838 116.337 114.554 -0.091 0.000 2.906 176 T HA 0.199 4.472 4.350 -0.129 0.000 0.302 176 T C -0.641 173.989 174.700 -0.117 0.000 1.002 176 T CA -0.323 61.712 62.100 -0.108 0.000 0.988 176 T CB 1.320 70.136 68.868 -0.086 0.000 0.972 176 T HN 0.061 8.254 8.240 -0.079 0.000 0.447 177 L N 8.765 129.890 121.223 -0.163 0.000 2.375 177 L HA 0.199 4.462 4.340 -0.128 0.000 0.276 177 L C -1.157 175.617 176.870 -0.161 0.000 1.162 177 L CA -0.899 53.840 54.840 -0.167 0.000 0.991 177 L CB -1.098 40.831 42.059 -0.217 0.000 1.315 177 L HN 0.521 8.631 8.230 -0.200 0.000 0.431 178 I N 4.556 125.070 120.570 -0.094 0.000 2.668 178 I HA -0.090 4.043 4.170 -0.062 0.000 0.285 178 I C -0.803 175.312 176.117 -0.003 0.000 1.168 178 I CA -2.963 58.307 61.300 -0.050 0.000 1.424 178 I CB -0.512 37.472 38.000 -0.027 0.000 1.377 178 I HN -0.601 7.560 8.210 -0.082 0.000 0.560 179 P HA 0.134 4.737 4.420 0.175 -0.079 0.263 179 P C -1.028 176.344 177.300 0.121 0.000 1.601 179 P CA -0.801 62.398 63.100 0.163 0.000 1.161 179 P CB -1.117 30.774 31.700 0.318 0.000 1.730 180 D N 2.319 122.767 120.400 0.080 0.000 2.221 180 D HA -0.304 4.365 4.640 0.049 0.000 0.204 180 D C 1.282 177.622 176.300 0.066 0.000 0.982 180 D CA 0.745 54.779 54.000 0.058 0.000 0.857 180 D CB -0.194 40.627 40.800 0.035 0.000 0.934 180 D HN -0.209 8.176 8.370 0.065 0.025 0.475 181 G N -2.026 106.828 108.800 0.089 0.000 2.198 181 G HA2 -0.403 3.612 3.960 0.092 0.000 0.257 181 G HA3 -0.403 3.599 3.960 0.070 0.000 0.257 181 G C -0.504 174.425 174.900 0.049 0.000 1.042 181 G CA 1.050 46.195 45.100 0.076 0.000 0.791 181 G HN -0.049 8.274 8.290 0.113 0.035 0.502 182 K N -2.330 118.098 120.400 0.046 0.000 2.763 182 K HA 0.175 4.510 4.320 0.026 0.000 0.207 182 K C 0.210 176.829 176.600 0.031 0.000 1.532 182 K CA 0.207 56.513 56.287 0.031 0.000 1.059 182 K CB 1.760 34.275 32.500 0.025 0.000 1.854 182 K HN -0.056 8.515 8.250 0.056 -0.288 0.497 183 R N -0.513 120.007 120.500 0.034 0.000 2.087 183 R HA 0.097 4.453 4.340 0.027 0.000 0.213 183 R C -0.424 175.906 176.300 0.050 0.000 1.137 183 R CA 1.306 57.425 56.100 0.031 0.000 1.022 183 R CB 2.858 33.168 30.300 0.017 0.000 0.920 183 R HN -0.108 8.510 8.270 0.035 -0.328 0.451 184 I N 0.928 121.537 120.570 0.065 0.000 2.243 184 I HA 0.055 4.425 4.170 0.120 -0.127 0.297 184 I C -1.239 174.977 176.117 0.165 0.000 1.161 184 I CA -0.143 61.226 61.300 0.115 0.000 1.298 184 I CB -1.233 36.823 38.000 0.093 0.000 1.475 184 I HN -0.328 8.353 8.210 0.052 -0.440 0.561 185 I N 5.984 126.646 120.570 0.153 0.000 2.304 185 I HA 0.131 4.381 4.170 0.135 0.000 0.291 185 I C -1.196 175.029 176.117 0.181 0.000 1.018 185 I CA -1.010 60.370 61.300 0.133 0.000 1.260 185 I CB 1.237 39.272 38.000 0.059 0.000 1.390 185 I HN 0.468 8.755 8.210 0.129 0.000 0.475 186 W N 9.701 130.954 121.300 -0.079 0.000 2.365 186 W HA 0.035 4.350 4.660 -0.575 0.000 0.371 186 W C -1.689 174.647 176.519 -0.305 0.000 1.006 186 W CA -1.601 55.539 57.345 -0.342 0.000 1.528 186 W CB 0.459 29.732 29.460 -0.312 0.000 1.497 186 W HN 0.555 8.897 8.180 0.271 0.000 0.367 187 D N 9.895 130.035 120.400 -0.433 0.000 2.422 187 D HA 0.117 4.413 4.640 -0.574 0.000 0.227 187 D C 1.076 176.739 176.300 -1.062 0.000 1.190 187 D CA -1.522 52.122 54.000 -0.595 0.000 0.905 187 D CB 0.155 40.787 40.800 -0.281 0.000 1.034 187 D HN -0.131 8.133 8.370 -0.176 0.000 0.507 188 S N 7.397 122.177 115.700 -1.533 0.000 2.420 188 S HA -0.316 2.692 4.470 -2.437 0.000 0.237 188 S C 0.852 175.082 174.600 -0.616 0.000 1.023 188 S CA 3.183 60.514 58.200 -1.449 0.000 0.991 188 S CB -0.173 62.461 63.200 -0.943 0.000 0.792 188 S HN 0.217 7.707 8.310 -1.366 0.000 0.488 189 R N -1.737 118.507 120.500 -0.427 0.000 2.507 189 R HA 0.352 4.593 4.340 -0.166 0.000 0.298 189 R C -0.174 176.034 176.300 -0.153 0.000 0.999 189 R CA -1.324 54.643 56.100 -0.221 0.000 1.082 189 R CB -0.726 29.467 30.300 -0.178 0.000 1.246 189 R HN -0.237 7.956 8.270 -0.475 -0.209 0.553 190 K N -1.109 119.190 120.400 -0.168 0.000 2.890 190 K HA 0.062 4.359 4.320 -0.039 0.000 0.202 190 K C -1.585 175.006 176.600 -0.015 0.000 1.592 190 K CA 0.492 56.735 56.287 -0.073 0.000 1.197 190 K CB 3.551 36.008 32.500 -0.071 0.000 1.913 190 K HN 0.070 7.986 8.250 -0.276 0.168 0.550 191 G N -3.555 105.232 108.800 -0.021 0.000 2.333 191 G HA2 0.083 4.209 3.960 0.275 0.000 0.288 191 G HA3 0.083 4.182 3.960 0.110 -0.073 0.288 191 G C -2.745 172.254 174.900 0.165 0.000 1.286 191 G CA 0.308 45.489 45.100 0.136 0.000 0.865 191 G HN -0.442 7.766 8.290 -0.137 0.000 0.506 192 F N -0.149 119.948 119.950 0.245 0.000 2.413 192 F HA 0.178 5.047 4.527 0.360 -0.126 0.359 192 F C 0.234 176.081 175.800 0.078 0.000 1.122 192 F CA 0.623 58.744 58.000 0.202 0.000 1.160 192 F CB 0.744 39.773 39.000 0.048 0.000 1.146 192 F HN -0.304 8.268 8.300 0.454 0.000 0.514 193 I N 5.533 126.226 120.570 0.205 0.000 2.256 193 I HA 0.020 4.354 4.170 0.092 -0.110 0.294 193 I C -0.840 175.342 176.117 0.107 0.000 1.127 193 I CA -0.213 61.154 61.300 0.112 0.000 1.247 193 I CB -0.517 37.519 38.000 0.060 0.000 1.460 193 I HN 0.948 9.275 8.210 0.195 0.000 0.511 194 I N 8.930 129.552 120.570 0.086 0.000 2.311 194 I HA 0.113 4.482 4.170 0.057 -0.165 0.297 194 I C 0.609 176.747 176.117 0.035 0.000 1.131 194 I CA -0.571 60.760 61.300 0.052 0.000 1.289 194 I CB -1.769 36.245 38.000 0.023 0.000 1.446 194 I HN 0.684 8.944 8.210 0.082 0.000 0.524 195 S N 8.235 123.955 115.700 0.033 0.000 2.387 195 S HA -0.323 4.162 4.470 0.026 0.000 0.230 195 S C -0.343 174.269 174.600 0.019 0.000 1.035 195 S CA 2.880 61.095 58.200 0.025 0.000 1.014 195 S CB 0.206 63.419 63.200 0.023 0.000 0.836 195 S HN 0.105 8.439 8.310 0.040 0.000 0.466 196 N N -0.480 118.228 118.700 0.014 0.000 2.617 196 N HA 0.107 5.014 4.740 0.014 -0.159 0.263 196 N C -1.939 173.573 175.510 0.003 0.000 1.074 196 N CA -0.841 52.215 53.050 0.011 0.000 0.841 196 N CB 1.889 40.383 38.487 0.012 0.000 1.221 196 N HN -0.779 7.593 8.380 0.014 0.015 0.529 197 A N 3.990 126.812 122.820 0.004 0.000 2.498 197 A HA -0.037 4.271 4.320 -0.020 0.000 0.239 197 A C -0.322 177.257 177.584 -0.009 0.000 1.068 197 A CA 0.702 52.735 52.037 -0.007 0.000 0.766 197 A CB 0.689 19.691 19.000 0.002 0.000 1.003 197 A HN 0.314 8.470 8.150 0.011 0.000 0.497 198 T N 0.798 115.327 114.554 -0.042 0.000 2.831 198 T HA 0.480 5.032 4.350 0.045 -0.176 0.287 198 T C 1.292 175.958 174.700 -0.057 0.000 1.070 198 T CA -1.780 60.299 62.100 -0.035 0.000 1.010 198 T CB 2.580 71.384 68.868 -0.107 0.000 1.264 198 T HN 0.185 8.662 8.240 -0.072 -0.280 0.532 199 Y N -0.286 120.008 120.300 -0.010 0.000 2.241 199 Y HA -0.445 4.096 4.550 -0.015 0.000 0.286 199 Y C 1.126 177.019 175.900 -0.011 0.000 1.166 199 Y CA 2.645 60.738 58.100 -0.012 0.000 1.203 199 Y CB -1.389 37.065 38.460 -0.010 0.000 0.977 199 Y HN 0.515 8.993 8.280 0.330 0.001 0.529 200 K N -2.669 117.285 120.400 -0.743 0.000 2.281 200 K HA -0.243 3.847 4.320 -0.383 0.000 0.203 200 K C 0.831 177.304 176.600 -0.211 0.000 1.046 200 K CA 1.982 57.977 56.287 -0.487 0.000 0.938 200 K CB -0.418 31.758 32.500 -0.541 0.000 0.737 200 K HN -0.291 7.248 8.250 -1.140 0.027 0.458 201 E N -2.848 117.260 120.200 -0.152 0.000 2.815 201 E HA 0.200 4.502 4.350 -0.081 0.000 0.211 201 E C -1.394 175.185 176.600 -0.036 0.000 1.004 201 E CA -1.209 55.141 56.400 -0.082 0.000 1.173 201 E CB -0.454 29.202 29.700 -0.072 0.000 1.163 201 E HN -0.232 7.853 8.360 -0.170 0.173 0.449 202 I N 0.385 120.947 120.570 -0.014 0.000 2.437 202 I HA 0.033 4.357 4.170 0.003 -0.152 0.279 202 I C -0.918 175.212 176.117 0.022 0.000 1.028 202 I CA -0.724 60.582 61.300 0.011 0.000 1.142 202 I CB 0.148 38.167 38.000 0.031 0.000 1.266 202 I HN -0.213 7.848 8.210 -0.020 0.136 0.461 203 G N 6.266 115.076 108.800 0.017 0.000 2.333 203 G HA2 -0.014 3.960 3.960 0.023 0.000 0.288 203 G HA3 -0.014 3.968 3.960 0.037 0.000 0.288 203 G C -2.787 172.121 174.900 0.015 0.000 1.286 203 G CA 0.322 45.436 45.100 0.024 0.000 0.865 203 G HN 0.286 8.583 8.290 0.012 0.000 0.506 204 L N 1.298 122.531 121.223 0.017 0.000 2.356 204 L HA 0.312 4.640 4.340 -0.021 0.000 0.282 204 L C -1.113 175.773 176.870 0.028 0.000 1.132 204 L CA -0.373 54.465 54.840 -0.003 0.000 0.923 204 L CB -0.295 41.723 42.059 -0.067 0.000 1.278 204 L HN 0.300 8.554 8.230 0.040 0.000 0.436 205 L N 7.818 129.052 121.223 0.018 0.000 2.436 205 L HA 0.146 4.572 4.340 -0.021 -0.099 0.265 205 L C -0.179 176.698 176.870 0.012 0.000 1.168 205 L CA 1.030 55.871 54.840 0.002 0.000 0.815 205 L CB 1.000 43.049 42.059 -0.017 0.000 1.109 205 L HN 0.599 8.846 8.230 0.029 0.000 0.462 206 T N 3.933 118.469 114.554 -0.029 0.000 3.066 206 T HA 0.390 4.849 4.350 -0.072 -0.153 0.318 206 T C -1.162 173.499 174.700 -0.066 0.000 0.979 206 T CA -0.443 61.625 62.100 -0.053 0.000 1.025 206 T CB 1.089 69.927 68.868 -0.050 0.000 1.002 206 T HN 0.583 8.676 8.240 -0.071 0.104 0.453 207 c N 7.758 126.345 118.600 -0.021 0.000 2.632 207 c HA 0.051 4.683 4.570 -0.103 -0.124 0.415 207 c C -0.724 173.435 174.090 0.116 0.000 1.332 207 c CA 0.181 56.512 56.329 0.005 0.000 1.874 207 c CB -0.863 41.697 42.510 0.084 0.000 2.596 207 c HN 0.814 9.080 8.230 0.061 0.000 0.590 208 E N 3.457 123.756 120.200 0.165 0.000 2.293 208 E HA 0.728 5.399 4.350 0.284 -0.151 0.270 208 E C -1.963 174.765 176.600 0.212 0.000 0.879 208 E CA -1.386 55.137 56.400 0.205 0.000 0.756 208 E CB 4.532 34.273 29.700 0.070 0.000 1.208 208 E HN 0.583 8.984 8.360 0.068 0.000 0.428 209 A N 4.347 127.290 122.820 0.205 0.000 2.466 209 A HA 0.560 4.904 4.320 0.040 0.000 0.284 209 A C -1.966 175.671 177.584 0.087 0.000 1.049 209 A CA 0.014 52.087 52.037 0.060 0.000 0.760 209 A CB 3.088 21.984 19.000 -0.174 0.000 1.274 209 A HN 0.724 9.035 8.150 0.269 0.000 0.412 210 T N 7.581 122.175 114.554 0.066 0.000 2.749 210 T HA 0.246 4.835 4.350 0.102 -0.177 0.295 210 T C -0.337 174.411 174.700 0.080 0.000 0.936 210 T CA 1.233 63.382 62.100 0.081 0.000 1.060 210 T CB 0.208 69.111 68.868 0.058 0.000 0.904 210 T HN 0.230 8.498 8.240 0.046 0.000 0.500 211 V N 5.348 125.344 119.914 0.136 0.000 4.866 211 V HA 0.154 4.305 4.120 0.052 0.000 0.169 211 V C 0.491 176.662 176.094 0.128 0.000 0.965 211 V CA -0.694 61.673 62.300 0.111 0.000 1.452 211 V CB 1.774 33.657 31.823 0.100 0.000 2.235 211 V HN 0.433 8.742 8.190 0.198 0.000 0.398 212 N N 2.702 121.516 118.700 0.190 0.000 3.259 212 N HA -0.074 4.728 4.740 0.103 0.000 0.308 212 N C 0.245 175.844 175.510 0.150 0.000 1.334 212 N CA -0.546 52.595 53.050 0.152 0.000 1.202 212 N CB -2.152 36.431 38.487 0.160 0.000 1.485 212 N HN 0.222 8.775 8.380 0.288 0.000 0.549 213 G N -0.343 108.530 108.800 0.121 0.000 2.305 213 G HA2 -0.452 3.558 3.960 0.082 0.000 0.287 213 G HA3 -0.452 3.553 3.960 0.074 0.000 0.287 213 G C -1.536 173.451 174.900 0.146 0.000 1.036 213 G CA 0.841 46.001 45.100 0.101 0.000 0.887 213 G HN -0.119 8.164 8.290 0.107 0.071 0.505 214 H N -2.118 116.967 119.070 0.025 0.000 3.083 214 H HA 0.071 4.576 4.556 -0.085 0.000 0.339 214 H C -2.021 173.272 175.328 -0.058 0.000 1.020 214 H CA -2.254 53.753 56.048 -0.068 0.000 1.360 214 H CB 2.628 32.308 29.762 -0.136 0.000 1.811 214 H HN -0.582 7.810 8.280 0.202 0.010 0.493 215 L N 7.990 129.169 121.223 -0.073 0.000 2.315 215 L HA 0.032 4.490 4.340 -0.001 -0.119 0.283 215 L C -2.163 174.493 176.870 -0.356 0.000 1.089 215 L CA -0.200 54.579 54.840 -0.102 0.000 0.833 215 L CB 0.095 42.160 42.059 0.009 0.000 1.170 215 L HN 0.368 8.668 8.230 0.116 0.000 0.442 216 Y N 6.816 127.018 120.300 -0.164 0.000 2.419 216 Y HA 0.100 4.618 4.550 -0.054 0.000 0.328 216 Y C -1.448 174.601 175.900 0.248 0.000 1.162 216 Y CA -0.547 57.556 58.100 0.004 0.000 1.174 216 Y CB 2.050 40.538 38.460 0.048 0.000 1.228 216 Y HN 0.739 9.140 8.280 0.201 0.000 0.473 217 K N -0.396 120.256 120.400 0.421 0.000 2.555 217 K HA 0.816 5.469 4.320 0.322 -0.139 0.279 217 K C -1.869 174.690 176.600 -0.069 0.000 0.986 217 K CA -1.899 54.511 56.287 0.205 0.000 0.880 217 K CB 3.579 36.120 32.500 0.067 0.000 1.474 217 K HN -0.024 8.470 8.250 0.407 0.000 0.433 218 T N -0.206 114.110 114.554 -0.396 0.000 3.041 218 T HA 0.249 3.970 4.350 -1.048 0.000 0.321 218 T C -2.381 171.866 174.700 -0.755 0.000 1.184 218 T CA -0.846 60.841 62.100 -0.687 0.000 1.050 218 T CB 2.563 71.110 68.868 -0.535 0.000 1.159 218 T HN 0.662 8.731 8.240 -0.286 0.000 0.469 219 N N 5.090 123.028 118.700 -1.271 0.000 2.417 219 N HA 0.492 5.123 4.740 -0.435 -0.152 0.300 219 N C -1.050 173.904 175.510 -0.928 0.000 1.102 219 N CA -0.151 52.402 53.050 -0.828 0.000 0.886 219 N CB 2.660 40.694 38.487 -0.755 0.000 1.203 219 N HN 0.160 7.301 8.380 -2.065 0.000 0.496 220 Y N -1.082 119.109 120.300 -0.181 0.000 2.344 220 Y HA 0.187 4.830 4.550 -0.073 -0.137 0.328 220 Y C -1.573 174.278 175.900 -0.081 0.000 1.067 220 Y CA -1.060 56.980 58.100 -0.100 0.000 1.247 220 Y CB 2.344 40.756 38.460 -0.080 0.000 1.113 220 Y HN 0.954 9.198 8.280 -0.060 0.000 0.465 221 L N 5.438 126.668 121.223 0.012 0.000 2.295 221 L HA 0.375 4.866 4.340 -0.005 -0.154 0.288 221 L C -0.666 176.217 176.870 0.021 0.000 1.079 221 L CA -0.995 53.842 54.840 -0.004 0.000 0.830 221 L CB 1.322 43.353 42.059 -0.045 0.000 1.200 221 L HN 0.401 8.521 8.230 -0.025 0.095 0.438 222 T N 6.128 120.702 114.554 0.032 0.000 2.992 222 T HA 0.182 4.687 4.350 0.039 -0.132 0.299 222 T C -0.745 173.975 174.700 0.034 0.000 1.027 222 T CA -1.486 60.634 62.100 0.033 0.000 1.001 222 T CB -0.357 68.524 68.868 0.021 0.000 1.005 222 T HN 0.657 8.913 8.240 0.026 0.000 0.599 223 H N 6.803 125.820 119.070 -0.090 0.000 2.620 223 H HA 0.061 4.580 4.556 -0.061 0.000 0.313 223 H C -1.674 173.630 175.328 -0.041 0.000 1.075 223 H CA -1.287 54.704 56.048 -0.095 0.000 1.397 223 H CB 2.183 31.817 29.762 -0.213 0.000 1.446 223 H HN 0.246 8.566 8.280 0.065 0.000 0.493 224 R N 8.411 128.625 120.500 -0.476 0.000 2.402 224 R HA -0.230 4.119 4.340 -0.178 -0.116 0.331 224 R C -0.309 175.649 176.300 -0.571 0.000 1.040 224 R CA 0.579 56.454 56.100 -0.375 0.000 0.980 224 R CB -0.336 29.823 30.300 -0.235 0.000 0.967 224 R HN 0.525 8.541 8.270 -0.422 0.000 0.440 225 Q N 7.730 127.442 119.800 -0.147 0.000 2.349 225 Q HA -0.132 4.407 4.340 0.332 0.000 0.287 225 Q C 1.197 177.220 176.000 0.039 0.000 1.044 225 Q CA 0.967 56.829 55.803 0.098 0.000 0.918 225 Q CB 1.213 30.055 28.738 0.174 0.000 1.242 225 Q HN 0.143 8.386 8.270 -0.046 0.000 0.405 226 T N 4.763 119.392 114.554 0.124 0.000 4.313 226 T HA 0.085 4.458 4.350 0.038 0.000 0.272 226 T C -0.716 174.017 174.700 0.054 0.000 1.298 226 T CA -0.133 62.013 62.100 0.077 0.000 1.124 226 T CB -1.472 67.462 68.868 0.110 0.000 1.352 226 T HN 0.557 8.942 8.240 0.242 0.000 1.013 227 N N 2.603 121.325 118.700 0.037 0.000 2.663 227 N HA 0.187 4.944 4.740 0.027 0.000 0.250 227 N C -0.284 175.237 175.510 0.018 0.000 1.043 227 N CA 0.562 53.629 53.050 0.028 0.000 0.929 227 N CB 1.377 39.883 38.487 0.032 0.000 1.665 227 N HN 0.210 8.541 8.380 0.027 0.065 0.484 228 T N -0.610 113.952 114.554 0.013 0.000 2.647 228 T HA 0.123 4.478 4.350 0.007 0.000 0.302 228 T C -0.885 173.816 174.700 0.002 0.000 1.389 228 T CA -0.091 62.014 62.100 0.008 0.000 1.037 228 T CB 0.702 69.577 68.868 0.011 0.000 1.755 228 T HN -0.422 7.826 8.240 0.013 0.000 0.467 229 I N 0.000 120.572 120.570 0.004 0.000 2.984 229 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 229 I CA 0.000 61.302 61.300 0.003 0.000 1.566 229 I CB 0.000 38.004 38.000 0.007 0.000 1.214 229 I HN 0.000 8.214 8.210 0.006 0.000 0.494