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 2jli_1_A DATA FIRST_RESID 240 DATA SEQUENCE QFHQEIQSRN MRENVKRSSV VVANPTHIAI GILYKRGETP LPLVTFKYTD DATA SEQUENCE AQVQTVRKIA EEEGVPILQR IPLARALYWD ALVDHYIPAE QIEATAEVLR 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 240 Q HA 0.000 4.362 4.340 0.036 0.000 0.214 240 Q C 0.000 176.055 176.000 0.091 0.000 1.003 240 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 240 Q CB 0.000 nan 28.738 nan 0.000 1.108 241 F N 2.122 122.069 119.950 -0.004 0.000 2.102 241 F HA -0.324 4.200 4.527 -0.005 0.000 0.298 241 F C 1.067 176.865 175.800 -0.003 0.000 1.105 241 F CA 2.051 60.049 58.000 -0.004 0.000 1.239 241 F CB -0.105 38.894 39.000 -0.002 0.000 0.991 241 F HN -0.003 8.472 8.300 0.293 0.000 0.474 242 H N -1.922 117.158 119.070 0.017 0.000 2.389 242 H HA -0.230 4.208 4.556 -0.197 0.000 0.299 242 H C 1.959 177.223 175.328 -0.107 0.000 1.081 242 H CA 2.799 58.798 56.048 -0.081 0.000 1.345 242 H CB -1.433 nan 29.762 nan 0.000 1.393 242 H HN 0.335 8.738 8.280 0.205 0.000 0.520 243 Q N -0.264 119.502 119.800 -0.057 0.000 2.030 243 Q HA -0.316 3.992 4.340 -0.053 0.000 0.204 243 Q C 2.087 178.027 176.000 -0.099 0.000 0.986 243 Q CA 2.949 58.716 55.803 -0.060 0.000 0.843 243 Q CB -0.898 nan 28.738 nan 0.000 0.904 243 Q HN 0.561 8.820 8.270 -0.018 0.000 0.420 244 E N -1.178 118.948 120.200 -0.123 0.000 2.077 244 E HA -0.223 4.066 4.350 -0.102 0.000 0.193 244 E C 1.786 178.279 176.600 -0.179 0.000 0.989 244 E CA 2.032 58.350 56.400 -0.137 0.000 0.800 244 E CB -0.668 nan 29.700 nan 0.000 0.746 244 E HN -0.569 7.723 8.360 -0.114 0.000 0.452 245 I N -0.594 119.811 120.570 -0.276 0.000 2.252 245 I HA -0.479 3.554 4.170 -0.227 0.000 0.245 245 I C 1.908 177.936 176.117 -0.148 0.000 1.102 245 I CA 3.464 64.611 61.300 -0.256 0.000 1.385 245 I CB 0.459 38.232 38.000 -0.379 0.000 1.064 245 I HN -0.590 7.406 8.210 -0.357 0.000 0.414 246 Q N -1.321 118.404 119.800 -0.124 0.000 2.234 246 Q HA -0.403 3.910 4.340 -0.046 0.000 0.206 246 Q C 2.083 178.029 176.000 -0.091 0.000 0.980 246 Q CA 2.948 58.706 55.803 -0.074 0.000 0.869 246 Q CB -1.176 nan 28.738 nan 0.000 0.912 246 Q HN -0.021 8.166 8.270 -0.138 0.000 0.436 247 S N -1.065 114.572 115.700 -0.107 0.000 2.338 247 S HA -0.311 4.079 4.470 -0.133 0.000 0.218 247 S C 1.370 175.906 174.600 -0.108 0.000 1.032 247 S CA 3.324 61.456 58.200 -0.114 0.000 0.999 247 S CB -0.081 63.059 63.200 -0.099 0.000 0.905 247 S HN -0.283 7.818 8.310 -0.110 0.143 0.439 248 R N -2.296 118.152 120.500 -0.087 0.000 3.975 248 R HA -0.423 3.875 4.340 -0.070 0.000 0.156 248 R C -0.007 176.256 176.300 -0.062 0.000 0.435 248 R CA 1.672 57.725 56.100 -0.078 0.000 0.811 248 R CB -1.342 nan 30.300 nan 0.000 0.940 248 R HN -0.242 7.980 8.270 -0.079 0.000 0.582 249 N N 2.095 120.762 118.700 -0.056 0.000 2.120 249 N HA -0.225 4.505 4.740 -0.017 0.000 0.188 249 N C 2.042 177.541 175.510 -0.017 0.000 1.024 249 N CA 2.745 55.782 53.050 -0.022 0.000 0.852 249 N CB 0.236 38.721 38.487 -0.003 0.000 1.003 249 N HN -0.069 8.271 8.380 -0.066 0.000 0.424 250 M N 1.145 120.707 119.600 -0.064 0.000 2.086 250 M HA -0.378 4.053 4.480 -0.083 0.000 0.261 250 M C 1.742 177.939 176.300 -0.172 0.000 1.067 250 M CA 3.932 59.135 55.300 -0.163 0.000 1.116 250 M CB 0.139 32.520 32.600 -0.366 0.000 1.348 250 M HN -0.287 7.953 8.290 -0.083 0.000 0.407 251 R N -1.378 119.045 120.500 -0.127 0.000 2.081 251 R HA -0.403 3.874 4.340 -0.106 0.000 0.235 251 R C 1.962 178.235 176.300 -0.045 0.000 1.131 251 R CA 3.749 59.794 56.100 -0.090 0.000 0.960 251 R CB -0.235 30.021 30.300 -0.073 0.000 0.856 251 R HN -0.416 7.676 8.270 -0.119 0.106 0.436 252 E N -1.044 119.138 120.200 -0.029 0.000 2.077 252 E HA -0.419 3.934 4.350 0.005 0.000 0.193 252 E C 2.662 179.283 176.600 0.035 0.000 0.989 252 E CA 3.258 59.660 56.400 0.003 0.000 0.800 252 E CB -0.448 29.254 29.700 0.004 0.000 0.746 252 E HN -0.073 8.265 8.360 -0.037 0.000 0.452 253 N N -1.145 117.576 118.700 0.035 0.000 2.120 253 N HA -0.236 4.605 4.740 0.168 0.000 0.188 253 N C 1.831 177.462 175.510 0.200 0.000 1.024 253 N CA 2.736 55.860 53.050 0.124 0.000 0.852 253 N CB -0.046 38.494 38.487 0.088 0.000 1.003 253 N HN -0.428 7.954 8.380 0.004 0.000 0.424 254 V N -0.777 119.159 119.914 0.037 0.000 2.295 254 V HA -0.366 3.964 4.120 0.350 0.000 0.246 254 V C 2.537 178.717 176.094 0.142 0.000 1.049 254 V CA 4.001 66.380 62.300 0.133 0.000 1.024 254 V CB -0.445 31.372 31.823 -0.011 0.000 0.648 254 V HN -0.073 8.071 8.190 -0.077 0.000 0.447 255 K N -2.279 118.165 120.400 0.073 0.000 2.147 255 K HA -0.300 4.055 4.320 0.058 0.000 0.205 255 K C 1.425 178.069 176.600 0.073 0.000 1.049 255 K CA 2.805 59.128 56.287 0.060 0.000 0.936 255 K CB -0.009 32.510 32.500 0.031 0.000 0.722 255 K HN -0.209 8.067 8.250 0.043 0.000 0.446 256 R N -4.457 116.098 120.500 0.092 0.000 2.323 256 R HA -0.021 4.357 4.340 0.063 0.000 0.198 256 R C 0.202 176.563 176.300 0.101 0.000 0.988 256 R CA 0.192 56.343 56.100 0.085 0.000 1.041 256 R CB -0.129 30.221 30.300 0.083 0.000 0.926 256 R HN -0.641 7.690 8.270 0.102 0.000 0.476 257 S N 0.621 116.402 115.700 0.135 0.000 2.585 257 S HA 0.130 4.661 4.470 0.101 0.000 0.277 257 S C -0.659 173.997 174.600 0.093 0.000 1.241 257 S CA -0.080 58.195 58.200 0.124 0.000 1.041 257 S CB 1.965 65.276 63.200 0.186 0.000 0.987 257 S HN -0.633 7.599 8.310 0.156 0.171 0.512 258 S N 3.304 119.051 115.700 0.078 0.000 2.377 258 S HA -0.049 4.461 4.470 0.068 0.000 0.223 258 S C -0.023 174.617 174.600 0.067 0.000 1.030 258 S CA 2.170 60.414 58.200 0.074 0.000 0.970 258 S CB 0.773 64.028 63.200 0.092 0.000 0.830 258 S HN 0.145 8.500 8.310 0.075 0.000 0.473 259 V N -3.384 116.565 119.914 0.058 0.000 3.178 259 V HA 0.319 4.607 4.120 0.059 -0.132 0.302 259 V C -2.079 174.035 176.094 0.034 0.000 1.262 259 V CA -0.835 61.495 62.300 0.049 0.000 1.030 259 V CB 4.584 36.428 31.823 0.034 0.000 1.074 259 V HN -0.677 7.543 8.190 0.050 0.000 0.438 260 V N 1.634 121.579 119.914 0.052 0.000 2.495 260 V HA 0.637 4.906 4.120 -0.036 -0.171 0.298 260 V C -1.027 175.084 176.094 0.029 0.000 1.031 260 V CA -1.785 60.542 62.300 0.046 0.000 0.871 260 V CB 2.373 34.306 31.823 0.184 0.000 0.988 260 V HN 0.174 8.402 8.190 0.063 0.000 0.432 261 V N 6.402 126.313 119.914 -0.006 0.000 2.427 261 V HA 0.884 5.157 4.120 0.018 -0.143 0.286 261 V C -1.289 174.826 176.094 0.035 0.000 1.034 261 V CA -1.898 60.407 62.300 0.008 0.000 0.893 261 V CB 1.457 33.272 31.823 -0.014 0.000 0.982 261 V HN 0.358 8.518 8.190 -0.051 0.000 0.452 262 A N 6.271 129.119 122.820 0.047 0.000 2.515 262 A HA 1.040 5.583 4.320 0.072 -0.180 0.296 262 A C -2.341 175.277 177.584 0.056 0.000 1.094 262 A CA -1.829 50.245 52.037 0.062 0.000 0.718 262 A CB 3.741 22.782 19.000 0.068 0.000 1.307 262 A HN 0.250 8.424 8.150 0.040 0.000 0.408 263 N N 0.281 119.022 118.700 0.069 0.000 2.683 263 N HA 0.629 5.411 4.740 0.071 0.000 0.135 263 N C -1.941 173.662 175.510 0.155 0.000 1.546 263 N CA -0.990 52.109 53.050 0.081 0.000 1.140 263 N CB 1.103 39.623 38.487 0.054 0.000 1.077 263 N HN 0.307 8.732 8.380 0.076 0.000 0.390 264 P HA -0.357 3.941 4.420 -0.203 0.000 0.299 264 P C -0.506 176.669 177.300 -0.208 0.000 1.966 264 P CA 0.763 63.697 63.100 -0.276 0.000 1.759 264 P CB -0.392 30.972 31.700 -0.560 0.000 0.243 265 T N 1.424 115.838 114.554 -0.234 0.000 2.953 265 T HA 0.032 4.212 4.350 -0.284 0.000 0.247 265 T C 0.097 174.507 174.700 -0.484 0.000 1.029 265 T CA 2.001 63.881 62.100 -0.366 0.000 1.144 265 T CB 0.792 69.388 68.868 -0.454 0.000 0.870 265 T HN 0.384 8.822 8.240 -0.210 -0.324 0.446 266 H N -1.510 117.519 119.070 -0.069 0.000 2.569 266 H HA 0.412 5.078 4.556 -0.042 -0.135 0.357 266 H C -1.134 174.148 175.328 -0.077 0.000 1.153 266 H CA -2.092 53.926 56.048 -0.051 0.000 1.193 266 H CB 2.502 32.251 29.762 -0.021 0.000 1.602 266 H HN -0.427 7.998 8.280 -0.191 -0.259 0.523 267 I N 0.182 120.805 120.570 0.087 0.000 2.722 267 I HA 0.465 4.816 4.170 0.026 -0.166 0.295 267 I C -2.328 173.856 176.117 0.112 0.000 1.161 267 I CA -0.978 60.344 61.300 0.036 0.000 1.032 267 I CB 4.696 42.664 38.000 -0.054 0.000 1.244 267 I HN 0.342 8.626 8.210 0.122 0.000 0.421 268 A N 5.262 128.193 122.820 0.184 0.000 2.381 268 A HA 0.890 5.495 4.320 0.167 -0.185 0.299 268 A C -2.194 175.529 177.584 0.232 0.000 1.049 268 A CA -1.646 50.540 52.037 0.248 0.000 0.715 268 A CB 3.582 22.808 19.000 0.376 0.000 1.222 268 A HN 0.816 9.095 8.150 0.216 0.000 0.428 269 I N 2.922 123.482 120.570 -0.016 0.000 2.418 269 I HA 0.614 4.745 4.170 -0.365 -0.179 0.287 269 I C -0.416 175.294 176.117 -0.677 0.000 1.008 269 I CA -2.136 58.978 61.300 -0.311 0.000 1.104 269 I CB 2.537 40.447 38.000 -0.150 0.000 1.264 269 I HN 0.409 8.615 8.210 -0.007 0.000 0.438 270 G N 5.719 113.603 108.800 -1.528 0.000 2.395 270 G HA2 0.665 3.723 3.960 -1.504 0.000 0.283 270 G HA3 0.665 nan 3.960 nan 0.000 0.283 270 G C -1.482 173.159 174.900 -0.431 0.000 1.178 270 G CA -1.202 43.233 45.100 -1.108 0.000 0.837 270 G HN 0.106 7.174 8.290 -2.036 0.000 0.518 271 I N 2.850 123.308 120.570 -0.185 0.000 2.533 271 I HA 0.709 5.036 4.170 -0.058 -0.192 0.290 271 I C -1.915 174.215 176.117 0.021 0.000 1.056 271 I CA -2.141 59.123 61.300 -0.059 0.000 1.057 271 I CB 3.621 41.602 38.000 -0.032 0.000 1.240 271 I HN 0.361 8.487 8.210 -0.140 0.000 0.423 272 L N 8.276 129.537 121.223 0.064 0.000 2.322 272 L HA 0.479 4.875 4.340 0.093 0.000 0.281 272 L C -2.883 174.096 176.870 0.182 0.000 1.014 272 L CA -1.741 53.159 54.840 0.100 0.000 0.815 272 L CB 3.064 45.170 42.059 0.078 0.000 1.247 272 L HN 0.538 8.805 8.230 0.061 0.000 0.421 273 Y N 8.142 128.458 120.300 0.026 0.000 2.332 273 Y HA 0.407 4.977 4.550 0.032 0.000 0.325 273 Y C -2.072 173.841 175.900 0.021 0.000 1.054 273 Y CA -1.131 56.983 58.100 0.024 0.000 1.119 273 Y CB 3.175 41.642 38.460 0.012 0.000 1.168 273 Y HN 0.165 8.553 8.280 0.180 0.000 0.439 274 K N 9.734 129.798 120.400 -0.559 0.000 2.621 274 K HA 0.318 4.424 4.320 -0.356 0.000 0.233 274 K C -1.415 174.821 176.600 -0.606 0.000 0.972 274 K CA -1.398 54.627 56.287 -0.437 0.000 0.988 274 K CB 2.131 34.520 32.500 -0.187 0.000 1.187 274 K HN 0.537 8.466 8.250 -0.536 0.000 0.471 275 R N 6.649 126.719 120.500 -0.716 0.000 2.502 275 R HA -0.350 3.621 4.340 -0.615 0.000 0.292 275 R C 0.982 177.152 176.300 -0.217 0.000 0.998 275 R CA 2.129 57.938 56.100 -0.484 0.000 1.056 275 R CB -0.256 29.927 30.300 -0.194 0.000 0.939 275 R HN 0.563 8.452 8.270 -0.636 0.000 0.411 276 G N 5.675 114.388 108.800 -0.145 0.000 2.279 276 G HA2 -0.395 3.523 3.960 -0.071 0.000 0.223 276 G HA3 -0.395 nan 3.960 nan 0.000 0.223 276 G C -0.443 174.416 174.900 -0.068 0.000 1.015 276 G CA -0.008 45.045 45.100 -0.078 0.000 0.621 276 G HN 0.425 8.634 8.290 -0.135 0.000 0.506 277 E N 1.614 121.756 120.200 -0.098 0.000 2.192 277 E HA 0.021 4.352 4.350 -0.032 0.000 0.196 277 E C -0.048 176.537 176.600 -0.026 0.000 0.922 277 E CA 0.453 56.820 56.400 -0.056 0.000 0.924 277 E CB 1.713 31.377 29.700 -0.060 0.000 0.911 277 E HN 0.123 8.326 8.360 -0.152 0.066 0.478 278 T N -1.956 112.561 114.554 -0.061 0.000 2.733 278 T HA 0.529 4.963 4.350 0.141 0.000 0.294 278 T C -1.400 173.326 174.700 0.043 0.000 0.956 278 T CA -2.897 59.235 62.100 0.054 0.000 0.987 278 T CB -0.517 68.404 68.868 0.088 0.000 0.920 278 T HN -0.398 7.749 8.240 -0.155 0.000 0.470 279 P HA -0.103 4.312 4.420 -0.009 0.000 0.217 279 P C -1.021 176.233 177.300 -0.078 0.000 1.150 279 P CA 1.202 64.256 63.100 -0.076 0.000 0.832 279 P CB 0.185 31.770 31.700 -0.193 0.000 0.787 280 L N -6.095 114.974 121.223 -0.257 0.000 2.333 280 L HA 0.245 4.550 4.340 -0.059 0.000 0.263 280 L C -2.423 174.545 176.870 0.163 0.000 1.014 280 L CA -3.529 51.225 54.840 -0.144 0.000 0.820 280 L CB 1.053 42.876 42.059 -0.394 0.000 1.352 280 L HN -0.839 7.109 8.230 -0.469 0.000 0.421 281 P HA 0.092 4.899 4.420 0.367 -0.167 0.267 281 P C -1.280 176.167 177.300 0.245 0.000 1.200 281 P CA 0.156 63.392 63.100 0.227 0.000 0.772 281 P CB 0.293 32.022 31.700 0.049 0.000 0.855 282 L N -2.976 118.379 121.223 0.219 0.000 2.354 282 L HA 0.621 5.185 4.340 0.189 -0.110 0.269 282 L C -0.646 176.266 176.870 0.070 0.000 1.005 282 L CA -1.671 53.269 54.840 0.166 0.000 0.819 282 L CB 3.051 45.194 42.059 0.139 0.000 1.311 282 L HN 0.203 8.554 8.230 0.202 0.000 0.423 283 V N 1.182 121.119 119.914 0.038 0.000 2.488 283 V HA 0.402 4.655 4.120 -0.071 -0.176 0.277 283 V C 1.189 177.264 176.094 -0.031 0.000 1.046 283 V CA 0.275 62.555 62.300 -0.033 0.000 0.986 283 V CB -0.610 31.187 31.823 -0.043 0.000 0.989 283 V HN -0.070 8.155 8.190 0.058 0.000 0.475 284 T N 2.264 116.774 114.554 -0.074 0.000 3.040 284 T HA 0.250 4.631 4.350 0.051 0.000 0.252 284 T C -0.392 174.379 174.700 0.119 0.000 1.064 284 T CA 0.401 62.520 62.100 0.030 0.000 1.110 284 T CB 1.281 70.210 68.868 0.101 0.000 0.921 284 T HN 0.195 8.224 8.240 -0.157 0.117 0.480 285 F N -2.615 117.309 119.950 -0.043 0.000 2.770 285 F HA 0.362 4.775 4.527 -0.190 0.000 0.313 285 F C -3.172 172.522 175.800 -0.178 0.000 1.154 285 F CA -1.086 56.823 58.000 -0.152 0.000 0.923 285 F CB 1.526 40.450 39.000 -0.126 0.000 1.301 285 F HN -0.902 7.208 8.300 -0.316 0.000 0.449 286 K N 0.501 120.876 120.400 -0.040 0.000 2.565 286 K HA 0.490 5.016 4.320 0.066 -0.166 0.249 286 K C -1.615 174.877 176.600 -0.180 0.000 0.958 286 K CA -0.821 55.450 56.287 -0.028 0.000 0.806 286 K CB 2.211 34.687 32.500 -0.041 0.000 1.194 286 K HN 0.068 8.203 8.250 -0.191 0.000 0.434 287 Y N 2.922 123.388 120.300 0.277 0.000 2.524 287 Y HA 0.270 4.888 4.550 0.113 0.000 0.344 287 Y C -1.419 174.540 175.900 0.098 0.000 1.012 287 Y CA -1.032 57.158 58.100 0.150 0.000 1.068 287 Y CB 4.862 43.383 38.460 0.100 0.000 1.249 287 Y HN 0.475 8.976 8.280 0.369 0.000 0.468 288 T N -3.318 111.366 114.554 0.216 0.000 2.901 288 T HA 0.558 5.103 4.350 0.077 -0.149 0.293 288 T C -0.318 174.441 174.700 0.098 0.000 1.084 288 T CA -1.875 60.277 62.100 0.088 0.000 1.008 288 T CB 3.317 72.162 68.868 -0.039 0.000 1.170 288 T HN 0.221 8.605 8.240 0.240 0.000 0.509 289 D N 2.835 123.291 120.400 0.095 0.000 3.608 289 D HA -0.557 4.207 4.640 0.206 0.000 0.152 289 D C 1.535 177.913 176.300 0.128 0.000 0.971 289 D CA 2.780 56.857 54.000 0.127 0.000 1.072 289 D CB -0.819 40.009 40.800 0.046 0.000 0.507 289 D HN 0.240 8.553 8.370 0.087 0.109 0.520 290 A N 2.221 125.088 122.820 0.077 0.000 2.024 290 A HA -0.371 3.970 4.320 0.036 0.000 0.220 290 A C 1.998 179.577 177.584 -0.009 0.000 1.164 290 A CA 2.777 54.834 52.037 0.033 0.000 0.643 290 A CB -0.210 18.801 19.000 0.019 0.000 0.806 290 A HN 0.497 8.686 8.150 0.065 0.000 0.451 291 Q N -2.152 117.648 119.800 -0.000 0.000 2.226 291 Q HA -0.274 3.993 4.340 -0.122 0.000 0.204 291 Q C 2.043 177.979 176.000 -0.106 0.000 0.975 291 Q CA 2.737 58.495 55.803 -0.076 0.000 0.866 291 Q CB -0.433 28.296 28.738 -0.015 0.000 0.915 291 Q HN -0.486 7.778 8.270 0.036 0.028 0.440 292 V N -0.892 119.010 119.914 -0.020 0.000 2.407 292 V HA -0.427 3.702 4.120 0.015 0.000 0.248 292 V C 1.467 177.514 176.094 -0.077 0.000 1.055 292 V CA 4.051 66.343 62.300 -0.013 0.000 1.049 292 V CB -0.860 30.985 31.823 0.036 0.000 0.662 292 V HN -0.244 7.924 8.190 0.019 0.034 0.455 293 Q N -1.992 117.745 119.800 -0.106 0.000 2.124 293 Q HA -0.372 3.902 4.340 -0.110 0.000 0.202 293 Q C 2.000 177.938 176.000 -0.102 0.000 0.977 293 Q CA 3.227 58.965 55.803 -0.109 0.000 0.850 293 Q CB -1.077 27.597 28.738 -0.107 0.000 0.901 293 Q HN -0.038 8.170 8.270 -0.103 0.000 0.429 294 T N 2.849 117.327 114.554 -0.127 0.000 2.857 294 T HA -0.171 4.107 4.350 -0.120 0.000 0.266 294 T C 1.969 176.566 174.700 -0.171 0.000 1.048 294 T CA 4.058 66.069 62.100 -0.148 0.000 1.139 294 T CB -0.553 68.207 68.868 -0.180 0.000 0.874 294 T HN -0.719 7.441 8.240 -0.133 0.000 0.455 295 V N 2.483 122.273 119.914 -0.207 0.000 2.287 295 V HA -0.520 3.450 4.120 -0.250 0.000 0.248 295 V C 1.803 177.853 176.094 -0.074 0.000 1.053 295 V CA 4.545 66.736 62.300 -0.182 0.000 1.027 295 V CB -1.215 30.538 31.823 -0.117 0.000 0.646 295 V HN -0.346 7.711 8.190 -0.221 0.000 0.447 296 R N -1.613 118.858 120.500 -0.048 0.000 2.091 296 R HA -0.488 3.855 4.340 0.005 0.000 0.238 296 R C 2.624 178.904 176.300 -0.033 0.000 1.136 296 R CA 4.255 60.342 56.100 -0.023 0.000 0.959 296 R CB -0.264 30.016 30.300 -0.032 0.000 0.856 296 R HN -0.130 8.105 8.270 -0.059 0.000 0.437 297 K N -0.329 120.038 120.400 -0.054 0.000 2.057 297 K HA -0.283 4.014 4.320 -0.039 0.000 0.207 297 K C 2.613 179.185 176.600 -0.047 0.000 1.049 297 K CA 3.196 59.454 56.287 -0.049 0.000 0.931 297 K CB -0.194 32.271 32.500 -0.059 0.000 0.714 297 K HN -0.682 7.527 8.250 -0.067 0.000 0.440 298 I N -0.606 119.925 120.570 -0.066 0.000 2.252 298 I HA -0.443 3.694 4.170 -0.056 0.000 0.245 298 I C 1.668 177.766 176.117 -0.031 0.000 1.102 298 I CA 3.759 65.021 61.300 -0.063 0.000 1.385 298 I CB -0.120 37.818 38.000 -0.102 0.000 1.064 298 I HN -0.247 7.912 8.210 -0.085 0.000 0.414 299 A N -1.681 121.130 122.820 -0.015 0.000 1.908 299 A HA -0.447 3.891 4.320 0.030 0.000 0.218 299 A C 1.882 179.475 177.584 0.014 0.000 1.181 299 A CA 3.483 55.532 52.037 0.021 0.000 0.627 299 A CB -1.099 17.933 19.000 0.054 0.000 0.818 299 A HN 0.122 8.259 8.150 -0.022 0.000 0.445 300 E N -1.455 118.746 120.200 0.002 0.000 2.051 300 E HA -0.344 4.009 4.350 0.006 0.000 0.192 300 E C 2.979 179.577 176.600 -0.003 0.000 0.991 300 E CA 2.374 58.774 56.400 0.000 0.000 0.799 300 E CB -0.784 28.912 29.700 -0.007 0.000 0.748 300 E HN -0.306 8.052 8.360 -0.004 0.000 0.449 301 E N -0.544 119.650 120.200 -0.011 0.000 2.085 301 E HA -0.267 4.077 4.350 -0.010 0.000 0.194 301 E C 2.244 178.841 176.600 -0.005 0.000 0.994 301 E CA 2.343 58.736 56.400 -0.011 0.000 0.801 301 E CB 0.084 29.772 29.700 -0.020 0.000 0.743 301 E HN -0.417 7.933 8.360 -0.016 0.000 0.453 302 E N -3.987 116.213 120.200 -0.001 0.000 2.478 302 E HA -0.004 4.348 4.350 0.003 0.000 0.194 302 E C 0.908 177.517 176.600 0.014 0.000 1.045 302 E CA -0.301 56.102 56.400 0.006 0.000 0.868 302 E CB 0.155 29.860 29.700 0.010 0.000 0.885 302 E HN -0.490 7.869 8.360 -0.002 0.000 0.505 303 G N -1.840 106.969 108.800 0.015 0.000 2.160 303 G HA2 -0.471 3.499 3.960 0.017 0.000 0.251 303 G HA3 -0.471 nan 3.960 nan 0.000 0.251 303 G C -0.576 174.341 174.900 0.028 0.000 1.008 303 G CA 0.510 45.621 45.100 0.019 0.000 0.724 303 G HN -0.472 7.677 8.290 0.012 0.149 0.514 304 V N 1.128 121.065 119.914 0.038 0.000 2.406 304 V HA 0.116 4.267 4.120 0.051 0.000 0.272 304 V C -1.750 174.376 176.094 0.053 0.000 1.043 304 V CA -2.657 59.676 62.300 0.054 0.000 0.915 304 V CB 0.197 32.067 31.823 0.079 0.000 0.988 304 V HN -0.622 7.562 8.190 0.036 0.027 0.466 305 P HA 0.057 4.499 4.420 0.036 0.000 0.265 305 P C -1.745 175.586 177.300 0.052 0.000 1.193 305 P CA 0.151 63.277 63.100 0.042 0.000 0.765 305 P CB 0.880 32.603 31.700 0.037 0.000 0.823 306 I N 2.237 122.834 120.570 0.046 0.000 2.447 306 I HA 0.615 5.036 4.170 0.060 -0.215 0.287 306 I C -1.594 174.545 176.117 0.037 0.000 1.023 306 I CA -1.897 59.434 61.300 0.052 0.000 1.083 306 I CB 2.707 40.744 38.000 0.063 0.000 1.245 306 I HN -0.148 8.085 8.210 0.038 0.000 0.434 307 L N 8.110 129.354 121.223 0.035 0.000 2.362 307 L HA 0.408 4.762 4.340 0.024 0.000 0.271 307 L C -1.153 175.734 176.870 0.028 0.000 1.002 307 L CA -1.561 53.295 54.840 0.027 0.000 0.818 307 L CB 3.263 45.335 42.059 0.022 0.000 1.298 307 L HN 0.504 8.756 8.230 0.037 0.000 0.420 308 Q N 2.419 122.235 119.800 0.025 0.000 2.324 308 Q HA -0.032 4.494 4.340 0.033 -0.166 0.257 308 Q C -0.303 175.713 176.000 0.026 0.000 1.080 308 Q CA 0.286 56.106 55.803 0.028 0.000 0.907 308 Q CB -0.560 28.193 28.738 0.026 0.000 1.274 308 Q HN 0.237 8.520 8.270 0.023 0.000 0.434 309 R N 7.173 127.690 120.500 0.028 0.000 2.629 309 R HA 0.439 4.793 4.340 0.023 0.000 0.275 309 R C -1.191 175.128 176.300 0.032 0.000 1.719 309 R CA -1.514 54.601 56.100 0.025 0.000 1.472 309 R CB 0.506 30.817 30.300 0.019 0.000 1.237 309 R HN -0.097 8.192 8.270 0.032 0.000 0.589 310 I N 4.613 125.204 120.570 0.035 0.000 2.163 310 I HA -0.109 4.088 4.170 0.044 0.000 0.240 310 I C -0.553 175.594 176.117 0.050 0.000 1.081 310 I CA 5.374 66.699 61.300 0.042 0.000 1.353 310 I CB -1.697 36.326 38.000 0.039 0.000 1.054 310 I HN 0.570 8.799 8.210 0.032 0.000 0.407 311 P HA -0.199 4.261 4.420 0.067 0.000 0.215 311 P C 1.604 178.942 177.300 0.063 0.000 1.153 311 P CA 2.926 66.059 63.100 0.055 0.000 0.853 311 P CB -0.613 31.111 31.700 0.039 0.000 0.788 312 L N -2.060 119.191 121.223 0.046 0.000 2.056 312 L HA -0.186 4.180 4.340 0.044 0.000 0.207 312 L C 1.627 178.529 176.870 0.053 0.000 1.078 312 L CA 2.490 57.356 54.840 0.042 0.000 0.749 312 L CB -0.609 41.464 42.059 0.022 0.000 0.901 312 L HN -0.271 7.981 8.230 0.038 0.000 0.433 313 A N -0.838 122.013 122.820 0.051 0.000 1.908 313 A HA -0.389 3.956 4.320 0.043 0.000 0.218 313 A C 2.047 179.688 177.584 0.095 0.000 1.181 313 A CA 3.312 55.382 52.037 0.055 0.000 0.627 313 A CB -0.705 18.321 19.000 0.045 0.000 0.818 313 A HN 0.124 8.301 8.150 0.046 0.000 0.445 314 R N -1.921 118.651 120.500 0.120 0.000 2.073 314 R HA -0.313 4.146 4.340 0.198 0.000 0.234 314 R C 2.274 178.761 176.300 0.311 0.000 1.134 314 R CA 2.660 58.891 56.100 0.218 0.000 0.952 314 R CB -0.324 30.111 30.300 0.224 0.000 0.850 314 R HN -0.224 8.107 8.270 0.102 0.000 0.433 315 A N -0.154 122.791 122.820 0.209 0.000 1.902 315 A HA -0.201 4.266 4.320 0.245 0.000 0.217 315 A C 2.220 179.892 177.584 0.147 0.000 1.181 315 A CA 3.055 55.204 52.037 0.188 0.000 0.623 315 A CB -0.594 18.470 19.000 0.107 0.000 0.818 315 A HN -0.198 8.045 8.150 0.155 0.000 0.443 316 L N -2.613 118.667 121.223 0.095 0.000 2.093 316 L HA -0.378 3.977 4.340 0.024 0.000 0.208 316 L C 2.245 179.118 176.870 0.005 0.000 1.085 316 L CA 2.817 57.679 54.840 0.037 0.000 0.755 316 L CB -0.347 41.717 42.059 0.008 0.000 0.904 316 L HN -0.125 8.159 8.230 0.090 0.000 0.435 317 Y N 0.303 120.551 120.300 -0.086 0.000 2.097 317 Y HA -0.493 3.928 4.550 -0.216 0.000 0.282 317 Y C 0.779 176.522 175.900 -0.260 0.000 1.152 317 Y CA 3.348 61.306 58.100 -0.235 0.000 1.136 317 Y CB 0.060 38.298 38.460 -0.370 0.000 0.975 317 Y HN -0.384 7.996 8.280 0.165 0.000 0.498 318 W N -4.519 116.727 121.300 -0.090 0.000 2.523 318 W HA -0.157 4.321 4.660 -0.303 0.000 0.278 318 W C 1.091 177.525 176.519 -0.143 0.000 1.236 318 W CA 1.266 58.521 57.345 -0.151 0.000 1.306 318 W CB 0.763 30.233 29.460 0.016 0.000 1.101 318 W HN -0.635 7.672 8.180 0.212 0.000 0.577 319 D N -3.800 116.669 120.400 0.117 0.000 2.417 319 D HA 0.102 4.777 4.640 0.057 0.000 0.207 319 D C -0.501 175.793 176.300 -0.011 0.000 1.075 319 D CA 0.546 54.581 54.000 0.059 0.000 0.851 319 D CB 1.550 42.395 40.800 0.075 0.000 0.976 319 D HN -0.394 8.044 8.370 0.114 0.000 0.505 320 A N -1.380 121.411 122.820 -0.049 0.000 2.313 320 A HA 0.159 4.446 4.320 -0.055 0.000 0.323 320 A C -1.946 175.547 177.584 -0.152 0.000 1.133 320 A CA -1.105 50.889 52.037 -0.072 0.000 0.847 320 A CB 3.009 21.985 19.000 -0.039 0.000 1.308 320 A HN -0.547 7.568 8.150 -0.058 0.000 0.475 321 L N -1.026 120.090 121.223 -0.178 0.000 2.401 321 L HA 0.344 4.542 4.340 -0.236 0.000 0.266 321 L C -0.270 176.541 176.870 -0.099 0.000 0.991 321 L CA -1.472 53.210 54.840 -0.263 0.000 0.818 321 L CB 4.091 45.762 42.059 -0.648 0.000 1.321 321 L HN -0.058 8.095 8.230 -0.128 0.000 0.413 322 V N 1.371 121.248 119.914 -0.062 0.000 2.694 322 V HA -0.407 3.711 4.120 -0.004 0.000 0.306 322 V C 0.467 176.652 176.094 0.151 0.000 1.054 322 V CA 2.113 64.421 62.300 0.014 0.000 1.161 322 V CB -0.735 31.077 31.823 -0.018 0.000 0.916 322 V HN 0.297 8.425 8.190 -0.103 0.000 0.490 323 D N -0.447 120.009 120.400 0.093 0.000 3.079 323 D HA -0.333 4.301 4.640 -0.011 0.000 0.214 323 D C -1.022 175.245 176.300 -0.055 0.000 1.145 323 D CA 1.706 55.723 54.000 0.028 0.000 0.958 323 D CB -1.752 39.044 40.800 -0.008 0.000 1.117 323 D HN 0.481 8.882 8.370 0.050 0.000 0.416 324 H N -2.674 116.330 119.070 -0.108 0.000 2.670 324 H HA 0.261 4.668 4.556 -0.249 0.000 0.361 324 H C -0.599 174.681 175.328 -0.081 0.000 1.169 324 H CA -1.341 54.617 56.048 -0.150 0.000 1.198 324 H CB 1.755 31.465 29.762 -0.087 0.000 1.700 324 H HN -0.632 7.738 8.280 0.245 0.056 0.542 325 Y N -1.142 119.222 120.300 0.107 0.000 2.683 325 Y HA -0.059 4.698 4.550 0.058 -0.172 0.340 325 Y C 1.383 177.319 175.900 0.060 0.000 1.245 325 Y CA -0.129 58.012 58.100 0.068 0.000 1.485 325 Y CB 0.132 38.622 38.460 0.051 0.000 1.328 325 Y HN 0.177 8.311 8.280 -0.242 0.000 0.603 326 I N -0.558 120.141 120.570 0.215 0.000 2.892 326 I HA 0.013 4.234 4.170 0.084 0.000 0.287 326 I C -1.303 174.870 176.117 0.093 0.000 1.205 326 I CA -1.809 59.554 61.300 0.106 0.000 1.409 326 I CB -0.638 37.393 38.000 0.052 0.000 1.367 326 I HN -0.009 8.334 8.210 0.222 0.000 0.597 327 P HA 0.065 4.520 4.420 0.058 0.000 0.272 327 P C 0.007 177.323 177.300 0.026 0.000 1.223 327 P CA -0.666 62.462 63.100 0.046 0.000 0.784 327 P CB 0.560 32.279 31.700 0.032 0.000 0.923 328 A N 4.037 126.869 122.820 0.020 0.000 1.948 328 A HA -0.297 4.019 4.320 -0.007 0.000 0.220 328 A C 2.341 179.923 177.584 -0.003 0.000 1.177 328 A CA 3.225 55.263 52.037 0.002 0.000 0.636 328 A CB -0.513 18.488 19.000 0.003 0.000 0.815 328 A HN 0.569 8.735 8.150 0.027 0.000 0.449 329 E N -3.072 117.130 120.200 0.004 0.000 2.265 329 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 329 E C 1.450 178.051 176.600 0.001 0.000 0.996 329 E CA 2.510 58.911 56.400 0.003 0.000 0.832 329 E CB -0.696 29.009 29.700 0.009 0.000 0.756 329 E HN 0.381 8.733 8.360 0.010 0.014 0.491 330 Q N -4.086 115.715 119.800 0.001 0.000 2.219 330 Q HA 0.190 4.529 4.340 -0.002 0.000 0.209 330 Q C 0.763 176.751 176.000 -0.021 0.000 0.854 330 Q CA -1.469 54.332 55.803 -0.003 0.000 0.960 330 Q CB 0.063 28.805 28.738 0.008 0.000 1.116 330 Q HN -0.356 7.775 8.270 0.004 0.142 0.500 331 I N 1.786 122.338 120.570 -0.031 0.000 2.127 331 I HA -0.581 3.547 4.170 -0.070 0.000 0.241 331 I C 1.248 177.325 176.117 -0.067 0.000 1.075 331 I CA 4.804 66.068 61.300 -0.059 0.000 1.334 331 I CB -0.321 37.641 38.000 -0.064 0.000 1.040 331 I HN -0.537 7.555 8.210 -0.025 0.104 0.405 332 E N -1.946 118.225 120.200 -0.048 0.000 2.072 332 E HA -0.362 3.954 4.350 -0.057 0.000 0.191 332 E C 2.013 178.588 176.600 -0.041 0.000 0.985 332 E CA 3.279 59.651 56.400 -0.046 0.000 0.801 332 E CB -1.031 28.650 29.700 -0.032 0.000 0.750 332 E HN 0.278 8.615 8.360 -0.038 0.000 0.452 333 A N -1.430 121.372 122.820 -0.029 0.000 1.902 333 A HA -0.208 4.101 4.320 -0.018 0.000 0.217 333 A C 2.408 179.973 177.584 -0.030 0.000 1.181 333 A CA 2.770 54.794 52.037 -0.021 0.000 0.623 333 A CB -0.659 18.336 19.000 -0.008 0.000 0.818 333 A HN 0.215 8.351 8.150 -0.025 0.000 0.443 334 T N 0.775 115.303 114.554 -0.044 0.000 2.857 334 T HA -0.348 3.978 4.350 -0.041 0.000 0.266 334 T C 1.837 176.486 174.700 -0.084 0.000 1.048 334 T CA 4.237 66.302 62.100 -0.057 0.000 1.139 334 T CB -0.300 68.531 68.868 -0.062 0.000 0.874 334 T HN -0.456 7.758 8.240 -0.045 0.000 0.455 335 A N 1.026 123.781 122.820 -0.108 0.000 1.940 335 A HA -0.339 3.873 4.320 -0.179 0.000 0.219 335 A C 1.400 178.940 177.584 -0.073 0.000 1.176 335 A CA 3.071 55.032 52.037 -0.127 0.000 0.631 335 A CB -1.095 17.829 19.000 -0.126 0.000 0.814 335 A HN -0.013 8.075 8.150 -0.103 0.000 0.446 336 E N -2.907 117.264 120.200 -0.048 0.000 2.077 336 E HA -0.270 4.065 4.350 -0.025 0.000 0.193 336 E C 2.180 178.769 176.600 -0.018 0.000 0.989 336 E CA 3.146 59.529 56.400 -0.028 0.000 0.800 336 E CB 0.219 29.907 29.700 -0.019 0.000 0.746 336 E HN -0.520 7.803 8.360 -0.048 0.009 0.452 337 V N -8.265 111.637 119.914 -0.019 0.000 3.217 337 V HA -0.110 4.010 4.120 -0.000 0.000 0.264 337 V C 0.881 176.975 176.094 0.000 0.000 1.135 337 V CA 2.139 64.436 62.300 -0.006 0.000 1.142 337 V CB -0.970 30.850 31.823 -0.005 0.000 0.754 337 V HN -0.735 7.440 8.190 -0.026 0.000 0.484 338 L N -1.804 119.412 121.223 -0.011 0.000 2.554 338 L HA -0.021 4.340 4.340 0.035 0.000 0.225 338 L C 0.951 177.834 176.870 0.023 0.000 1.104 338 L CA -0.249 54.598 54.840 0.012 0.000 0.866 338 L CB 0.415 42.464 42.059 -0.017 0.000 1.047 338 L HN -0.649 7.406 8.230 -0.031 0.156 0.468 339 R N 0.000 120.503 120.500 0.005 0.000 2.786 339 R HA 0.000 4.344 4.340 0.007 0.000 0.208 339 R CA 0.000 56.106 56.100 0.010 0.000 0.921 339 R CB 0.000 30.301 30.300 0.002 0.000 0.687 339 R HN 0.000 8.267 8.270 -0.005 0.000 0.535