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 1uss_1_A DATA FIRST_RESID 171 DATA SEQUENCE KASSPSSLTY KEMILKSMPQ LNDGKGSSRI VLKKYVKDTF SSKLKTSSNF DATA SEQUENCE DYLFNSAIKK CVENGELVQP KGPSGIIKLN KKKVKLST 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 171 K HA 0.000 4.328 4.320 0.013 0.000 0.191 171 K C 0.000 176.607 176.600 0.012 0.000 0.988 171 K CA 0.000 56.295 56.287 0.013 0.000 0.838 171 K CB 0.000 32.510 32.500 0.016 0.000 1.064 172 A N 4.307 127.133 122.820 0.010 0.000 2.488 172 A HA 0.174 4.499 4.320 0.008 0.000 0.249 172 A C -0.068 177.521 177.584 0.009 0.000 1.083 172 A CA 0.844 52.886 52.037 0.009 0.000 0.768 172 A CB 0.100 19.104 19.000 0.007 0.000 1.017 172 A HN 0.172 8.329 8.150 0.010 0.000 0.496 173 S N -0.001 115.704 115.700 0.009 0.000 3.628 173 S HA -0.384 4.091 4.470 0.008 0.000 0.373 173 S C -0.155 174.452 174.600 0.011 0.000 0.968 173 S CA 0.573 58.778 58.200 0.009 0.000 1.215 173 S CB -2.025 61.179 63.200 0.007 0.000 0.912 173 S HN 0.241 8.555 8.310 0.008 0.000 0.495 174 S N 3.033 118.741 115.700 0.013 0.000 2.533 174 S HA 0.062 4.543 4.470 0.017 0.000 0.282 174 S C -0.891 173.720 174.600 0.018 0.000 1.304 174 S CA -1.191 57.018 58.200 0.016 0.000 1.063 174 S CB 0.895 64.105 63.200 0.016 0.000 0.881 174 S HN -0.266 8.051 8.310 0.012 0.000 0.493 175 P HA 0.124 4.556 4.420 0.021 0.000 0.271 175 P C -0.497 176.818 177.300 0.025 0.000 1.218 175 P CA -0.646 62.468 63.100 0.023 0.000 0.780 175 P CB 0.698 32.414 31.700 0.026 0.000 0.901 176 S N 1.647 117.363 115.700 0.025 0.000 2.382 176 S HA -0.113 4.371 4.470 0.023 0.000 0.228 176 S C 0.192 174.810 174.600 0.030 0.000 1.027 176 S CA 1.454 59.669 58.200 0.026 0.000 0.991 176 S CB 0.309 63.525 63.200 0.026 0.000 0.823 176 S HN 0.370 8.695 8.310 0.025 0.000 0.469 177 S N -2.513 113.207 115.700 0.034 0.000 2.661 177 S HA 0.058 4.550 4.470 0.037 0.000 0.268 177 S C -1.605 173.018 174.600 0.038 0.000 1.162 177 S CA -0.767 57.456 58.200 0.037 0.000 0.817 177 S CB 1.233 64.456 63.200 0.039 0.000 1.141 177 S HN -0.422 7.891 8.310 0.035 0.017 0.477 178 L N 3.079 124.325 121.223 0.038 0.000 2.415 178 L HA -0.031 4.323 4.340 0.022 0.000 0.269 178 L C -0.515 176.344 176.870 -0.018 0.000 1.244 178 L CA -0.406 54.446 54.840 0.019 0.000 1.113 178 L CB -1.865 40.224 42.059 0.049 0.000 1.352 178 L HN 0.338 8.594 8.230 0.045 0.000 0.433 179 T N 1.113 115.679 114.554 0.020 0.000 2.729 179 T HA 0.005 4.410 4.350 0.091 0.000 0.298 179 T C 0.396 175.129 174.700 0.056 0.000 1.013 179 T CA -2.064 60.083 62.100 0.078 0.000 0.957 179 T CB 1.118 70.060 68.868 0.124 0.000 1.130 179 T HN -0.377 7.854 8.240 0.031 0.028 0.526 180 Y N 1.961 122.263 120.300 0.004 0.000 2.128 180 Y HA -0.429 4.151 4.550 0.050 0.000 0.284 180 Y C 1.903 177.777 175.900 -0.044 0.000 1.154 180 Y CA 4.532 62.639 58.100 0.013 0.000 1.149 180 Y CB -1.365 37.109 38.460 0.023 0.000 0.976 180 Y HN 0.315 8.970 8.280 0.625 0.000 0.505 181 K N -2.422 118.050 120.400 0.121 0.000 2.103 181 K HA -0.304 4.009 4.320 -0.011 0.000 0.207 181 K C 2.249 178.853 176.600 0.006 0.000 1.048 181 K CA 2.923 59.224 56.287 0.024 0.000 0.930 181 K CB -0.806 31.700 32.500 0.010 0.000 0.716 181 K HN 0.253 8.602 8.250 0.164 0.000 0.444 182 E N -0.487 119.720 120.200 0.011 0.000 2.051 182 E HA -0.176 4.179 4.350 0.008 0.000 0.189 182 E C 2.318 178.903 176.600 -0.026 0.000 0.979 182 E CA 1.997 58.397 56.400 0.000 0.000 0.803 182 E CB -0.316 29.389 29.700 0.009 0.000 0.761 182 E HN -0.734 7.537 8.360 0.029 0.106 0.451 183 M N 0.056 119.594 119.600 -0.103 0.000 2.132 183 M HA -0.363 3.981 4.480 -0.226 0.000 0.263 183 M C 2.768 179.021 176.300 -0.078 0.000 1.065 183 M CA 4.803 59.956 55.300 -0.246 0.000 1.122 183 M CB 0.201 32.443 32.600 -0.596 0.000 1.365 183 M HN 0.237 8.468 8.290 -0.099 0.000 0.411 184 I N -0.702 119.862 120.570 -0.011 0.000 2.208 184 I HA -0.516 3.733 4.170 0.132 0.000 0.245 184 I C 1.827 177.959 176.117 0.024 0.000 1.097 184 I CA 3.808 65.129 61.300 0.034 0.000 1.363 184 I CB -0.580 37.369 38.000 -0.085 0.000 1.051 184 I HN 0.337 8.534 8.210 -0.021 0.000 0.413 185 L N -1.220 120.007 121.223 0.006 0.000 1.970 185 L HA -0.348 3.993 4.340 0.001 0.000 0.212 185 L C 1.544 178.440 176.870 0.044 0.000 1.071 185 L CA 3.479 58.327 54.840 0.014 0.000 0.751 185 L CB 0.046 42.110 42.059 0.009 0.000 0.889 185 L HN -0.726 7.492 8.230 -0.006 0.009 0.432 186 K N -3.242 117.200 120.400 0.070 0.000 2.155 186 K HA -0.255 4.113 4.320 0.079 0.000 0.203 186 K C 2.226 178.916 176.600 0.149 0.000 1.052 186 K CA 2.898 59.250 56.287 0.108 0.000 0.948 186 K CB -0.149 32.438 32.500 0.144 0.000 0.728 186 K HN -0.253 8.031 8.250 0.056 0.000 0.448 187 S N 0.506 116.324 115.700 0.196 0.000 2.423 187 S HA -0.274 4.409 4.470 0.355 0.000 0.231 187 S C 1.602 176.239 174.600 0.061 0.000 1.014 187 S CA 3.354 61.708 58.200 0.257 0.000 0.965 187 S CB -0.336 63.117 63.200 0.422 0.000 0.785 187 S HN 0.132 8.541 8.310 0.165 0.000 0.495 188 M N 1.550 121.182 119.600 0.053 0.000 2.066 188 M HA -0.120 4.360 4.480 -0.001 0.000 0.259 188 M C -0.677 175.612 176.300 -0.019 0.000 1.074 188 M CA 4.098 59.403 55.300 0.009 0.000 1.114 188 M CB -2.580 30.027 32.600 0.013 0.000 1.306 188 M HN -0.725 7.577 8.290 0.074 0.032 0.411 189 P HA -0.211 4.201 4.420 -0.013 0.000 0.218 189 P C 0.852 178.138 177.300 -0.023 0.000 1.149 189 P CA 1.984 65.080 63.100 -0.007 0.000 0.817 189 P CB -0.611 31.096 31.700 0.011 0.000 0.785 190 Q N -3.276 116.513 119.800 -0.018 0.000 2.226 190 Q HA -0.187 4.148 4.340 -0.008 0.000 0.204 190 Q C 0.889 176.791 176.000 -0.163 0.000 0.975 190 Q CA 0.519 56.298 55.803 -0.040 0.000 0.866 190 Q CB 0.080 28.847 28.738 0.048 0.000 0.915 190 Q HN -0.486 7.776 8.270 0.013 0.016 0.440 191 L N -1.390 119.700 121.223 -0.222 0.000 2.475 191 L HA -0.058 4.070 4.340 -0.354 0.000 0.253 191 L C -0.284 176.512 176.870 -0.124 0.000 1.198 191 L CA -0.495 54.192 54.840 -0.255 0.000 0.814 191 L CB 0.543 42.456 42.059 -0.243 0.000 1.134 191 L HN -0.771 7.209 8.230 -0.163 0.152 0.478 192 N N -0.111 118.529 118.700 -0.099 0.000 2.479 192 N HA -0.128 4.584 4.740 -0.046 0.000 0.257 192 N C -0.170 175.315 175.510 -0.040 0.000 1.232 192 N CA 0.492 53.509 53.050 -0.054 0.000 0.920 192 N CB 0.703 39.167 38.487 -0.039 0.000 1.105 192 N HN -0.126 8.182 8.380 -0.119 0.000 0.444 193 D N 3.733 124.117 120.400 -0.027 0.000 2.108 193 D HA -0.214 4.414 4.640 -0.020 0.000 0.190 193 D C 1.206 177.497 176.300 -0.016 0.000 0.995 193 D CA 2.060 56.049 54.000 -0.019 0.000 0.834 193 D CB 0.626 41.418 40.800 -0.013 0.000 0.967 193 D HN 0.331 8.686 8.370 -0.024 0.000 0.446 194 G N 0.304 109.097 108.800 -0.012 0.000 2.660 194 G HA2 -0.345 3.609 3.960 -0.009 0.000 0.321 194 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.321 194 G C -0.527 174.370 174.900 -0.006 0.000 1.246 194 G CA 1.491 46.586 45.100 -0.008 0.000 1.000 194 G HN -0.189 8.093 8.290 -0.012 0.000 0.550 195 K N 3.046 123.444 120.400 -0.004 0.000 2.758 195 K HA 0.239 4.557 4.320 -0.003 0.000 0.208 195 K C -0.608 175.991 176.600 -0.003 0.000 1.091 195 K CA -1.237 55.048 56.287 -0.003 0.000 1.059 195 K CB -0.765 31.735 32.500 0.000 0.000 0.801 195 K HN 0.129 8.377 8.250 -0.003 0.000 0.470 196 G N 0.980 109.776 108.800 -0.006 0.000 2.460 196 G HA2 -0.264 3.840 3.960 -0.003 0.000 0.207 196 G HA3 -0.264 3.690 3.960 -0.009 0.000 0.207 196 G C -2.409 172.488 174.900 -0.006 0.000 1.170 196 G CA -0.088 45.009 45.100 -0.006 0.000 1.151 196 G HN 0.358 8.458 8.290 -0.008 0.185 0.575 197 S N 2.287 117.989 115.700 0.003 0.000 2.689 197 S HA 0.336 4.810 4.470 0.008 0.000 0.274 197 S C -0.577 174.043 174.600 0.033 0.000 1.176 197 S CA -1.183 57.025 58.200 0.013 0.000 1.014 197 S CB 2.181 65.388 63.200 0.011 0.000 1.071 197 S HN 0.455 8.656 8.310 0.004 0.112 0.478 198 S N 4.760 120.485 115.700 0.041 0.000 2.568 198 S HA -0.054 4.440 4.470 0.040 0.000 0.282 198 S C 0.793 175.448 174.600 0.092 0.000 1.338 198 S CA 0.159 58.391 58.200 0.053 0.000 1.045 198 S CB 1.034 64.263 63.200 0.048 0.000 0.873 198 S HN 0.367 8.698 8.310 0.034 0.000 0.516 199 R N 4.188 124.744 120.500 0.094 0.000 2.159 199 R HA -0.334 4.119 4.340 0.189 0.000 0.237 199 R C 1.776 178.202 176.300 0.211 0.000 1.131 199 R CA 3.660 59.857 56.100 0.160 0.000 0.982 199 R CB -0.340 30.023 30.300 0.106 0.000 0.868 199 R HN 0.663 8.972 8.270 0.065 0.000 0.453 200 I N -2.224 118.421 120.570 0.124 0.000 2.133 200 I HA -0.250 3.971 4.170 0.085 0.000 0.238 200 I C 1.915 178.088 176.117 0.095 0.000 1.074 200 I CA 3.189 64.545 61.300 0.093 0.000 1.342 200 I CB -0.341 37.698 38.000 0.064 0.000 1.053 200 I HN -0.599 7.634 8.210 0.097 0.034 0.404 201 V N -0.262 119.711 119.914 0.098 0.000 2.515 201 V HA -0.375 3.803 4.120 0.097 0.000 0.250 201 V C 1.647 177.835 176.094 0.156 0.000 1.058 201 V CA 3.088 65.450 62.300 0.104 0.000 1.064 201 V CB -0.190 31.676 31.823 0.072 0.000 0.675 201 V HN -0.542 7.700 8.190 0.087 0.000 0.461 202 L N -0.281 121.057 121.223 0.192 0.000 2.046 202 L HA -0.438 4.062 4.340 0.266 0.000 0.208 202 L C 1.158 178.201 176.870 0.289 0.000 1.077 202 L CA 3.733 58.750 54.840 0.295 0.000 0.747 202 L CB -0.516 41.757 42.059 0.357 0.000 0.896 202 L HN 0.600 8.920 8.230 0.175 0.015 0.432 203 K N -1.372 119.078 120.400 0.083 0.000 2.097 203 K HA -0.401 3.306 4.320 -1.021 0.000 0.205 203 K C 2.054 178.610 176.600 -0.074 0.000 1.050 203 K CA 3.416 59.436 56.287 -0.445 0.000 0.938 203 K CB -0.360 31.794 32.500 -0.577 0.000 0.718 203 K HN -0.610 7.752 8.250 0.186 0.000 0.442 204 K N -0.921 119.504 120.400 0.042 0.000 2.057 204 K HA -0.331 4.016 4.320 0.046 0.000 0.207 204 K C 2.319 178.993 176.600 0.124 0.000 1.049 204 K CA 3.132 59.465 56.287 0.076 0.000 0.931 204 K CB -0.053 32.498 32.500 0.086 0.000 0.714 204 K HN -0.442 7.767 8.250 0.059 0.076 0.440 205 Y N 0.346 120.686 120.300 0.067 0.000 2.133 205 Y HA -0.352 4.243 4.550 0.075 0.000 0.287 205 Y C 2.217 178.218 175.900 0.168 0.000 1.134 205 Y CA 3.382 61.545 58.100 0.104 0.000 1.133 205 Y CB 0.127 38.662 38.460 0.126 0.000 0.987 205 Y HN 0.073 8.427 8.280 0.296 0.104 0.502 206 V N 0.419 120.466 119.914 0.222 0.000 2.358 206 V HA -0.494 3.905 4.120 0.464 0.000 0.246 206 V C 1.386 177.536 176.094 0.094 0.000 1.047 206 V CA 3.619 66.051 62.300 0.220 0.000 1.035 206 V CB 0.052 31.957 31.823 0.137 0.000 0.658 206 V HN 0.109 8.485 8.190 0.310 0.000 0.452 207 K N -1.579 118.807 120.400 -0.023 0.000 2.097 207 K HA -0.385 3.685 4.320 -0.417 0.000 0.205 207 K C 1.430 177.945 176.600 -0.141 0.000 1.050 207 K CA 3.436 59.599 56.287 -0.208 0.000 0.938 207 K CB -0.237 32.163 32.500 -0.167 0.000 0.718 207 K HN -0.492 7.786 8.250 0.046 0.000 0.442 208 D N -2.540 117.800 120.400 -0.100 0.000 2.091 208 D HA -0.127 4.450 4.640 -0.105 0.000 0.199 208 D C 2.403 178.593 176.300 -0.184 0.000 0.980 208 D CA 3.013 56.940 54.000 -0.121 0.000 0.831 208 D CB 0.021 40.765 40.800 -0.094 0.000 0.987 208 D HN -0.581 7.738 8.370 -0.065 0.012 0.460 209 T N 2.632 117.009 114.554 -0.295 0.000 2.737 209 T HA -0.224 3.889 4.350 -0.394 0.000 0.265 209 T C 1.564 176.008 174.700 -0.428 0.000 1.038 209 T CA 3.846 65.669 62.100 -0.461 0.000 1.144 209 T CB 0.072 68.428 68.868 -0.852 0.000 0.866 209 T HN 0.256 8.193 8.240 -0.327 0.107 0.434 210 F N 0.136 119.938 119.950 -0.246 0.000 2.777 210 F HA 0.173 4.606 4.527 -0.157 0.000 0.291 210 F C 0.403 176.080 175.800 -0.204 0.000 1.187 210 F CA -0.966 56.919 58.000 -0.191 0.000 1.406 210 F CB -1.944 36.954 39.000 -0.170 0.000 0.982 210 F HN -0.028 8.269 8.300 0.175 0.108 0.509 211 S N 0.165 115.814 115.700 -0.085 0.000 2.383 211 S HA -0.225 4.192 4.470 -0.150 -0.037 0.227 211 S C 0.753 175.299 174.600 -0.091 0.000 1.026 211 S CA 3.268 61.400 58.200 -0.114 0.000 0.981 211 S CB 0.166 63.295 63.200 -0.117 0.000 0.818 211 S HN -0.643 7.487 8.310 -0.128 0.103 0.472 212 S N -0.602 115.050 115.700 -0.081 0.000 2.582 212 S HA 0.189 4.624 4.470 -0.058 0.000 0.249 212 S C -1.015 173.560 174.600 -0.040 0.000 1.072 212 S CA 0.433 58.595 58.200 -0.062 0.000 1.115 212 S CB -0.296 62.864 63.200 -0.066 0.000 0.790 212 S HN -0.102 8.149 8.310 -0.099 0.000 0.459 213 K N -0.077 120.312 120.400 -0.020 0.000 3.055 213 K HA 0.032 4.356 4.320 0.007 0.000 0.190 213 K C -1.260 175.346 176.600 0.010 0.000 1.786 213 K CA 0.488 56.788 56.287 0.020 0.000 1.423 213 K CB 1.883 34.430 32.500 0.079 0.000 2.075 213 K HN -0.567 7.567 8.250 -0.033 0.096 0.629 214 L N 3.176 124.395 121.223 -0.007 0.000 2.367 214 L HA 0.079 4.349 4.340 -0.117 0.000 0.275 214 L C 0.148 176.931 176.870 -0.145 0.000 1.129 214 L CA 0.553 55.318 54.840 -0.124 0.000 0.839 214 L CB 0.628 42.545 42.059 -0.237 0.000 1.133 214 L HN 0.174 8.300 8.230 0.035 0.125 0.453 215 K N 4.615 124.955 120.400 -0.101 0.000 2.057 215 K HA -0.239 4.055 4.320 -0.044 0.000 0.207 215 K C 0.348 176.894 176.600 -0.091 0.000 1.049 215 K CA 1.802 58.057 56.287 -0.053 0.000 0.931 215 K CB -0.093 32.419 32.500 0.021 0.000 0.714 215 K HN 0.473 8.674 8.250 -0.081 0.000 0.440 216 T N -3.782 110.675 114.554 -0.163 0.000 3.703 216 T HA -0.263 3.987 4.350 -0.166 0.000 0.363 216 T C 0.190 174.872 174.700 -0.031 0.000 0.761 216 T CA 0.995 62.966 62.100 -0.215 0.000 1.855 216 T CB -0.841 67.747 68.868 -0.466 0.000 1.827 216 T HN 0.066 8.182 8.240 -0.183 0.014 0.732 217 S N -0.374 115.353 115.700 0.045 0.000 2.348 217 S HA -0.106 4.378 4.470 0.023 0.000 0.219 217 S C 0.341 174.991 174.600 0.083 0.000 1.033 217 S CA 2.176 60.407 58.200 0.052 0.000 0.974 217 S CB 0.572 63.806 63.200 0.057 0.000 0.868 217 S HN 0.145 8.477 8.310 0.071 0.020 0.459 218 S N -2.841 112.939 115.700 0.132 0.000 2.842 218 S HA 0.005 4.548 4.470 0.121 0.000 0.240 218 S C -1.343 173.367 174.600 0.183 0.000 0.987 218 S CA 1.104 59.383 58.200 0.132 0.000 1.166 218 S CB -0.145 63.107 63.200 0.087 0.000 0.942 218 S HN 0.105 8.513 8.310 0.164 0.000 0.403 219 N N 1.727 120.551 118.700 0.207 0.000 2.484 219 N HA 0.044 4.905 4.740 0.202 0.000 0.245 219 N C 0.067 175.785 175.510 0.346 0.000 1.184 219 N CA -0.313 52.871 53.050 0.223 0.000 0.884 219 N CB -1.461 37.119 38.487 0.155 0.000 1.182 219 N HN 0.269 8.762 8.380 0.189 0.000 0.493 220 F N 2.551 122.645 119.950 0.240 0.000 2.188 220 F HA 0.022 4.942 4.527 0.656 0.000 0.289 220 F C 0.379 176.359 175.800 0.299 0.000 1.082 220 F CA 1.865 60.072 58.000 0.346 0.000 1.282 220 F CB 1.408 40.512 39.000 0.174 0.000 1.060 220 F HN -0.805 7.643 8.300 0.423 0.106 0.493 221 D N -0.949 119.508 120.400 0.096 0.000 2.104 221 D HA -0.392 4.111 4.640 -0.227 0.000 0.194 221 D C 2.195 178.530 176.300 0.058 0.000 0.994 221 D CA 3.748 57.737 54.000 -0.020 0.000 0.830 221 D CB -0.477 40.378 40.800 0.091 0.000 0.959 221 D HN 0.196 8.736 8.370 0.283 0.000 0.452 222 Y N -0.388 119.904 120.300 -0.014 0.000 2.184 222 Y HA -0.215 4.320 4.550 -0.024 0.000 0.290 222 Y C 1.502 177.355 175.900 -0.077 0.000 1.129 222 Y CA 2.643 60.723 58.100 -0.033 0.000 1.144 222 Y CB 0.228 38.671 38.460 -0.028 0.000 0.995 222 Y HN -0.137 8.290 8.280 0.245 0.000 0.513 223 L N -1.664 119.432 121.223 -0.211 0.000 2.201 223 L HA -0.424 3.555 4.340 -0.601 0.000 0.212 223 L C 1.830 178.482 176.870 -0.362 0.000 1.105 223 L CA 2.279 56.827 54.840 -0.488 0.000 0.775 223 L CB -0.404 41.186 42.059 -0.781 0.000 0.913 223 L HN -0.576 7.653 8.230 -0.001 0.000 0.440 224 F N 0.675 120.463 119.950 -0.270 0.000 2.069 224 F HA -0.526 4.075 4.527 0.124 0.000 0.298 224 F C 1.284 176.979 175.800 -0.176 0.000 1.113 224 F CA 4.162 62.068 58.000 -0.157 0.000 1.214 224 F CB -0.009 38.721 39.000 -0.449 0.000 0.978 224 F HN 0.372 8.649 8.300 -0.003 0.021 0.474 225 N N -2.250 116.328 118.700 -0.203 0.000 2.188 225 N HA -0.348 4.191 4.740 -0.334 0.000 0.184 225 N C 2.155 177.475 175.510 -0.315 0.000 1.018 225 N CA 3.006 55.899 53.050 -0.262 0.000 0.858 225 N CB -0.121 38.291 38.487 -0.125 0.000 0.989 225 N HN -0.607 7.741 8.380 -0.054 0.000 0.426 226 S N 1.112 116.574 115.700 -0.396 0.000 2.382 226 S HA -0.342 3.926 4.470 -0.338 0.000 0.228 226 S C 1.857 176.280 174.600 -0.295 0.000 1.027 226 S CA 3.956 61.917 58.200 -0.398 0.000 0.991 226 S CB -0.260 62.593 63.200 -0.580 0.000 0.823 226 S HN -0.368 7.602 8.310 -0.451 0.070 0.469 227 A N 1.234 123.877 122.820 -0.296 0.000 1.969 227 A HA -0.171 4.043 4.320 -0.176 0.000 0.218 227 A C 2.187 179.638 177.584 -0.221 0.000 1.169 227 A CA 2.740 54.650 52.037 -0.213 0.000 0.635 227 A CB -0.831 18.096 19.000 -0.123 0.000 0.810 227 A HN 0.373 8.214 8.150 -0.335 0.108 0.445 228 I N -0.630 119.753 120.570 -0.312 0.000 2.286 228 I HA -0.519 3.493 4.170 -0.263 0.000 0.248 228 I C 1.509 177.514 176.117 -0.186 0.000 1.115 228 I CA 3.450 64.579 61.300 -0.285 0.000 1.392 228 I CB -0.417 37.365 38.000 -0.363 0.000 1.065 228 I HN -0.291 7.573 8.210 -0.381 0.118 0.418 229 K N -0.330 119.963 120.400 -0.178 0.000 2.097 229 K HA -0.415 3.838 4.320 -0.112 0.000 0.206 229 K C 1.789 178.326 176.600 -0.107 0.000 1.049 229 K CA 3.009 59.218 56.287 -0.130 0.000 0.933 229 K CB -0.743 31.678 32.500 -0.132 0.000 0.717 229 K HN -0.225 7.781 8.250 -0.214 0.116 0.442 230 K N -1.482 118.849 120.400 -0.115 0.000 2.097 230 K HA -0.236 4.040 4.320 -0.074 0.000 0.205 230 K C 2.216 178.771 176.600 -0.074 0.000 1.050 230 K CA 2.997 59.232 56.287 -0.086 0.000 0.938 230 K CB -0.328 32.121 32.500 -0.085 0.000 0.718 230 K HN -0.767 7.273 8.250 -0.141 0.125 0.442 231 C N -1.158 118.089 119.300 -0.089 0.000 2.425 231 C HA -0.289 4.136 4.460 -0.059 0.000 0.277 231 C C 1.918 176.871 174.990 -0.063 0.000 1.280 231 C CA 4.968 63.941 59.018 -0.075 0.000 1.744 231 C CB -0.758 26.926 27.740 -0.094 0.000 1.989 231 C HN -0.054 8.018 8.230 -0.114 0.090 0.491 232 V N 0.890 120.763 119.914 -0.069 0.000 2.453 232 V HA -0.155 4.124 4.120 -0.049 -0.187 0.247 232 V C 1.185 177.252 176.094 -0.044 0.000 1.048 232 V CA 2.645 64.912 62.300 -0.055 0.000 1.049 232 V CB -0.099 31.690 31.823 -0.057 0.000 0.672 232 V HN -0.220 7.919 8.190 -0.085 0.000 0.457 233 E N -2.070 118.102 120.200 -0.047 0.000 2.150 233 E HA -0.307 4.023 4.350 -0.033 0.000 0.193 233 E C 1.992 178.573 176.600 -0.032 0.000 0.985 233 E CA 1.929 58.306 56.400 -0.038 0.000 0.814 233 E CB -0.519 29.157 29.700 -0.040 0.000 0.752 233 E HN -0.667 7.659 8.360 -0.056 0.000 0.466 234 N N -2.741 115.938 118.700 -0.035 0.000 2.149 234 N HA -0.244 4.481 4.740 -0.025 0.000 0.188 234 N C 0.523 176.019 175.510 -0.023 0.000 1.019 234 N CA 2.042 55.075 53.050 -0.028 0.000 0.857 234 N CB 0.781 39.250 38.487 -0.030 0.000 0.997 234 N HN -0.232 7.994 8.380 -0.042 0.129 0.426 235 G N -2.571 106.215 108.800 -0.024 0.000 2.279 235 G HA2 -0.294 3.656 3.960 -0.016 0.000 0.223 235 G HA3 -0.294 3.654 3.960 -0.020 0.000 0.223 235 G C 0.565 175.454 174.900 -0.018 0.000 1.015 235 G CA 0.570 45.658 45.100 -0.019 0.000 0.621 235 G HN -0.567 7.688 8.290 -0.029 0.017 0.506 236 E N 2.172 122.360 120.200 -0.019 0.000 2.072 236 E HA -0.081 4.261 4.350 -0.013 0.000 0.190 236 E C -0.613 175.974 176.600 -0.021 0.000 0.982 236 E CA 1.620 58.010 56.400 -0.017 0.000 0.803 236 E CB 0.782 30.473 29.700 -0.015 0.000 0.755 236 E HN 0.082 8.338 8.360 -0.021 0.091 0.453 237 L N -2.446 118.759 121.223 -0.029 0.000 2.307 237 L HA 0.302 4.626 4.340 -0.028 0.000 0.282 237 L C -1.092 175.758 176.870 -0.033 0.000 1.051 237 L CA -0.124 54.696 54.840 -0.034 0.000 0.804 237 L CB 2.113 44.142 42.059 -0.050 0.000 1.197 237 L HN -0.571 7.639 8.230 -0.032 0.000 0.431 238 V N 3.981 123.878 119.914 -0.028 0.000 2.604 238 V HA 0.436 4.539 4.120 -0.027 0.000 0.305 238 V C -2.227 173.851 176.094 -0.027 0.000 1.043 238 V CA -2.297 59.987 62.300 -0.025 0.000 0.888 238 V CB 4.174 35.986 31.823 -0.019 0.000 0.995 238 V HN 0.635 8.810 8.190 -0.026 0.000 0.429 239 Q N 7.964 127.748 119.800 -0.027 0.000 2.798 239 Q HA 0.499 4.825 4.340 -0.023 0.000 0.250 239 Q C -1.113 174.876 176.000 -0.019 0.000 1.006 239 Q CA -2.634 53.154 55.803 -0.026 0.000 0.759 239 Q CB -0.237 28.480 28.738 -0.035 0.000 1.201 239 Q HN 0.440 8.694 8.270 -0.027 0.000 0.486 240 P HA -0.174 4.239 4.420 -0.012 0.000 0.214 240 P C -0.089 177.205 177.300 -0.010 0.000 1.163 240 P CA 1.843 64.937 63.100 -0.011 0.000 0.883 240 P CB 0.119 31.814 31.700 -0.008 0.000 0.788 241 K N -4.009 116.386 120.400 -0.008 0.000 2.397 241 K HA 0.234 4.550 4.320 -0.006 0.000 0.202 241 K C -0.077 176.518 176.600 -0.008 0.000 1.022 241 K CA -1.047 55.236 56.287 -0.006 0.000 1.141 241 K CB -0.045 32.453 32.500 -0.003 0.000 0.857 241 K HN 0.148 8.394 8.250 -0.008 0.000 0.514 242 G N 0.182 108.974 108.800 -0.013 0.000 2.550 242 G HA2 -0.362 3.588 3.960 -0.016 0.000 0.277 242 G HA3 -0.362 3.583 3.960 -0.025 0.000 0.277 242 G C -2.086 172.804 174.900 -0.016 0.000 1.190 242 G CA 0.394 45.484 45.100 -0.018 0.000 0.971 242 G HN -0.733 7.330 8.290 -0.015 0.218 0.559 243 P HA -0.201 4.211 4.420 -0.013 0.000 0.216 243 P C 0.640 177.943 177.300 0.005 0.000 1.153 243 P CA 1.609 64.705 63.100 -0.007 0.000 0.848 243 P CB 0.432 32.129 31.700 -0.004 0.000 0.787 244 S N -0.107 115.595 115.700 0.004 0.000 3.456 244 S HA -0.067 4.410 4.470 0.013 0.000 0.229 244 S C -0.924 173.680 174.600 0.006 0.000 1.416 244 S CA -0.621 57.584 58.200 0.008 0.000 1.197 244 S CB -1.389 61.815 63.200 0.007 0.000 1.201 244 S HN -0.073 8.237 8.310 0.001 0.000 0.479 245 G N 0.733 109.536 108.800 0.006 0.000 2.755 245 G HA2 0.054 4.014 3.960 -0.000 0.000 0.297 245 G HA3 0.054 4.017 3.960 0.006 0.000 0.297 245 G C -2.514 172.390 174.900 0.006 0.000 1.441 245 G CA -0.139 44.963 45.100 0.004 0.000 0.964 245 G HN -0.408 7.776 8.290 0.007 0.110 0.540 246 I N 2.135 122.709 120.570 0.007 0.000 2.533 246 I HA -0.078 4.103 4.170 0.017 0.000 0.284 246 I C -0.752 175.367 176.117 0.003 0.000 1.109 246 I CA 0.024 61.330 61.300 0.010 0.000 1.412 246 I CB 1.218 39.224 38.000 0.010 0.000 1.396 246 I HN 0.093 8.307 8.210 0.006 0.000 0.543 247 I N 9.188 129.760 120.570 0.004 0.000 2.648 247 I HA -0.199 3.962 4.170 -0.015 0.000 0.284 247 I C -0.988 175.125 176.117 -0.006 0.000 1.153 247 I CA 1.063 62.359 61.300 -0.007 0.000 1.426 247 I CB 0.297 38.290 38.000 -0.011 0.000 1.381 247 I HN -0.152 8.067 8.210 0.014 0.000 0.571 248 K N 5.613 126.006 120.400 -0.012 0.000 2.435 248 K HA 0.446 4.761 4.320 -0.008 0.000 0.251 248 K C -2.228 174.364 176.600 -0.013 0.000 0.954 248 K CA -1.608 54.673 56.287 -0.011 0.000 0.820 248 K CB 4.340 36.835 32.500 -0.009 0.000 1.292 248 K HN -0.061 8.179 8.250 -0.017 0.000 0.436 249 L N 1.974 123.190 121.223 -0.011 0.000 2.319 249 L HA 0.174 4.505 4.340 -0.014 0.000 0.280 249 L C -0.624 176.240 176.870 -0.011 0.000 1.099 249 L CA -0.508 54.325 54.840 -0.011 0.000 0.828 249 L CB 0.256 42.310 42.059 -0.009 0.000 1.150 249 L HN 0.323 8.547 8.230 -0.010 0.000 0.442 250 N N 5.834 124.526 118.700 -0.012 0.000 2.443 250 N HA 0.139 4.873 4.740 -0.010 0.000 0.295 250 N C -1.441 174.063 175.510 -0.010 0.000 1.076 250 N CA -0.326 52.717 53.050 -0.012 0.000 0.919 250 N CB 2.449 40.927 38.487 -0.014 0.000 1.176 250 N HN 0.649 8.921 8.380 -0.014 0.099 0.487 251 K N 1.918 122.313 120.400 -0.008 0.000 3.271 251 K HA 0.178 4.494 4.320 -0.007 0.000 0.192 251 K C -1.606 174.990 176.600 -0.006 0.000 1.108 251 K CA -0.528 55.755 56.287 -0.007 0.000 0.902 251 K CB -0.621 31.876 32.500 -0.005 0.000 0.889 251 K HN 0.404 8.649 8.250 -0.008 0.000 0.520 252 K N -2.141 118.254 120.400 -0.008 0.000 2.592 252 K HA 0.101 4.417 4.320 -0.006 0.000 0.265 252 K C -1.672 174.923 176.600 -0.008 0.000 1.006 252 K CA -0.746 55.536 56.287 -0.007 0.000 0.907 252 K CB 0.605 33.101 32.500 -0.007 0.000 1.309 252 K HN -0.350 7.894 8.250 -0.009 0.000 0.452 253 K N 4.250 124.645 120.400 -0.008 0.000 2.448 253 K HA -0.001 4.313 4.320 -0.011 0.000 0.278 253 K C 0.023 176.618 176.600 -0.009 0.000 1.009 253 K CA -0.287 55.994 56.287 -0.009 0.000 0.995 253 K CB 0.198 32.694 32.500 -0.008 0.000 0.917 253 K HN 0.112 8.357 8.250 -0.007 0.000 0.481 254 V N 3.236 123.143 119.914 -0.011 0.000 2.872 254 V HA -0.077 4.037 4.120 -0.010 0.000 0.307 254 V C 0.149 176.237 176.094 -0.009 0.000 1.072 254 V CA 0.003 62.297 62.300 -0.011 0.000 1.148 254 V CB 0.802 32.617 31.823 -0.013 0.000 0.954 254 V HN 0.037 8.220 8.190 -0.012 0.000 0.490 255 K N 6.882 127.277 120.400 -0.008 0.000 2.491 255 K HA -0.210 4.106 4.320 -0.007 0.000 0.279 255 K C -1.332 175.264 176.600 -0.008 0.000 1.026 255 K CA 0.379 56.662 56.287 -0.007 0.000 1.070 255 K CB -0.034 32.462 32.500 -0.007 0.000 0.887 255 K HN 0.030 8.275 8.250 -0.008 0.000 0.481 256 L N 3.038 124.257 121.223 -0.007 0.000 2.281 256 L HA 0.066 4.401 4.340 -0.008 0.000 0.285 256 L C 0.047 176.913 176.870 -0.006 0.000 1.074 256 L CA -0.255 54.581 54.840 -0.007 0.000 0.817 256 L CB 0.462 42.517 42.059 -0.007 0.000 1.168 256 L HN -0.016 8.210 8.230 -0.006 0.000 0.434 257 S N 5.084 120.780 115.700 -0.007 0.000 2.505 257 S HA 0.060 4.527 4.470 -0.006 0.000 0.276 257 S C 0.091 174.688 174.600 -0.005 0.000 1.274 257 S CA -0.174 58.023 58.200 -0.006 0.000 1.053 257 S CB 0.424 63.620 63.200 -0.006 0.000 0.919 257 S HN 0.321 8.627 8.310 -0.007 0.000 0.490 258 T N 0.000 114.551 114.554 -0.005 0.000 3.816 258 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 258 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 258 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 258 T HN 0.000 8.237 8.240 -0.005 0.000 0.658